diff --git a/notebooks/08.00-Loop-Modeling.ipynb b/notebooks/08.00-Loop-Modeling.ipynb new file mode 100644 index 0000000..67ee5d2 --- /dev/null +++ b/notebooks/08.00-Loop-Modeling.ipynb @@ -0,0 +1,1035 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Loop Modeling\n", + "Keywords: loops, fold_tree_from_loops, CCD, KIC, cut-point variant, FoldTree, MoveMap\n", + "\n", + "Loop modeling is an important step in building homology models, designing enzymes, or docking with flexible loops. In this notebook, you'll learn how to manually set up a loop FoldTree to gain an understanding of how it works. However, in practice, you will not need to make the FoldTree from scratch, and we will see examples of this is the next notebook.\n", + "\n", + "\n", + "## Suggested Readings\n", + "\n", + "* A. Canutescu & R. L. Dunbrack, “Cyclic coordinate descent: A robotics algorithm for protein loop closure,” Protein Sci. 12, 963-972 (2003).\n", + "\n", + "* Wang, P. Bradley & D. Baker, “Protein-protein docking with backbone flexibility,” J. Mol. Biol. 373, 503-519 (2007).\n", + "\n", + "* J. Mandell, E. A. Coutsias & T. Kortemme, “Sub-angstrom accuracy in protein loop reconstruction by robotics-inspired conformational sampling,” Nature Meth. 6, 551-552 (2009)." + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [], + "source": [ + "# Notebook setup\n", + "import sys\n", + "if 'google.colab' in sys.modules:\n", + " !pip install pyrosettacolabsetup\n", + " import pyrosettacolabsetup\n", + " pyrosettacolabsetup.setup()\n", + " print (\"Notebook is set for PyRosetta use in Colab. Have fun!\")" + ] + }, + { + "cell_type": "code", + "execution_count": 39, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u001b[0mcore.init: \u001b[0mChecking for fconfig files in pwd and ./rosetta/flags\n", + "\u001b[0mcore.init: \u001b[0mRosetta version: PyRosetta4.Release.python36.mac r208 2019.04+release.fd666910a5e fd666910a5edac957383b32b3b4c9d10020f34c1 http://www.pyrosetta.org 2019-01-22T15:55:37\n", + "\u001b[0mcore.init: \u001b[0mcommand: PyRosetta -ex1 -ex2aro -database /Users/kathyle/Computational Protein Prediction and Design/PyRosetta4.Release.python36.mac.release-208/pyrosetta/database\n", + "\u001b[0mcore.init: \u001b[0m'RNG device' seed mode, using '/dev/urandom', seed=-128678703 seed_offset=0 real_seed=-128678703\n", + "\u001b[0mcore.init.random: \u001b[0mRandomGenerator:init: Normal mode, seed=-128678703 RG_type=mt19937\n" + ] + } + ], + "source": [ + "from pyrosetta import *\n", + "from pyrosetta.rosetta import *\n", + "from pyrosetta.teaching import *\n", + "\n", + "from rosetta.core.kinematics import FoldTree\n", + "pyrosetta.init()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Fold Tree\n", + "Because we typically want to isolate the conformational changes to the loop region, we need a framework to hold the rest of the protein together. This is accomplished — as was the case with protein-protein docking — with a fold tree, which is a graph that dictates the propagation of conformational changes throughout the Pose.\n", + "\n", + "For the following exercises, you can find the working PDB, `test_in.pdb`, and a 3mer fragment file, `test_in.frag3` in the `inputs` folder." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "**Make sure you are in the directory with the pdb files:**\n", + "\n", + "`cd google_drive/My\\ Drive/student-notebooks/`" + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [], + "source": [ + "#cd google_drive/My\\ Drive/student-notebooks/" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Fold Tree (from scratch)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Load the `test_in.pdb` structure (116 residues).\n", + "```\n", + "start_pose = pyrosetta.pose_from_file(\"inputs/test_in.pdb\")\n", + "```" + ] + }, + { + "cell_type": "code", + "execution_count": 63, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u001b[0mcore.import_pose.import_pose: \u001b[0mFile 'inputs/test_in.pdb' automatically determined to be of type PDB\n" + ] + } + ], + "source": [ + "start_pose = pyrosetta.pose_from_file(\"inputs/test_in.pdb\")\n", + "pose.assign(start_pose)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "We want to operate on the first loop, residues 15–24. For the fold tree, we place the jump anchors two residues outside of the loop range, i.e., residues 13–26. In loop modeling, the jump points are set at i-2 and j+2, where i and j are the beginning and end residues of the loop, respectively." + ] + }, + { + "cell_type": "code", + "execution_count": 41, + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": 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\n", + "text/plain": [ + "" + ] + }, + "execution_count": 41, + "metadata": { + "image/png": { + "width": "700" + } + }, + "output_type": "execute_result" + } + ], + "source": [ + "from IPython.display import Image\n", + "Image('./Media/fold-tree1.png',width='700')" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "That is, we want a cut between residues 19 and 20, to allow motions in the loop that do not propagate through the rest of the protein. To tie the pieces together, we use a jump between residues 13 and 26. These residues will stay connected to each other.\n", + "\n", + "To make such a tree in PyRosetta, first we create a `FoldTree` object:\n", + "\n", + "```\n", + "ft = FoldTree()\n", + "```" + ] + }, + { + "cell_type": "code", + "execution_count": 64, + "metadata": {}, + "outputs": [], + "source": [ + "ft = FoldTree()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "__Be careful that you don't re-run the same cell multiple times as you will keep adding these pieces to the FoldTree, which will mess it up__\n", + "\n", + "Then we add the \"edges” and the jump. Both `EDGE`s and `Jump`s are entered using the `FoldTree`’s `add_edge(start, end, code)` command, with peptide edges coded with a “-1” and jumps enumerated with the positive integers. (The first jump is coded “1”, the second “2”, etc.) The first edge is from residues 1 to 13:\n", + "\n", + "```\n", + "ft.add_edge(1, 13, -1)\n", + "```" + ] + }, + { + "cell_type": "code", + "execution_count": 65, + "metadata": {}, + "outputs": [], + "source": [ + "ft.add_edge(1, 13, -1)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Then the second is from 13 to 19. __An `EDGE` must always start from a residue that has already been defined in another `EDGE`__, thus we use 13 here and not 14. (The one exception is the first edge, which starts from the graph’s “root”).\n", + "\n", + "```\n", + "ft.add_edge(13, 19, -1)\n", + "```" + ] + }, + { + "cell_type": "code", + "execution_count": 66, + "metadata": {}, + "outputs": [], + "source": [ + "ft.add_edge(13, 19, -1)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Next, the `Jump`, which is specified with the integer code 1, tells Rosetta that this is a rigid-body connection, not a peptide `EDGE`:\n", + "\n", + "```\n", + "ft.add_edge(13, 26, 1)\n", + "```" + ] + }, + { + "cell_type": "code", + "execution_count": 67, + "metadata": {}, + "outputs": [], + "source": [ + "ft.add_edge(13, 26, 1)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Finally, we add the last two `EDGE`s, both starting from 26, which is the residue that has been previously defined in the tree:\n", + "\n", + "```\n", + "ft.add_edge(26, 20, -1)\n", + "ft.add_edge(26, 116, -1)\n", + "```" + ] + }, + { + "cell_type": "code", + "execution_count": 68, + "metadata": {}, + "outputs": [], + "source": [ + "ft.add_edge(26, 20, -1)\n", + "ft.add_edge(26, 116, -1)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Print the fold tree and check that this tree is valid:\n", + "\n", + "```\n", + "print(ft)\n", + "ft.check_fold_tree()\n", + "```\n", + "\n", + "The latter command will return `False` if there are any invalid connections, disconnected parts, or undefined residues." + ] + }, + { + "cell_type": "code", + "execution_count": 69, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "FOLD_TREE EDGE 1 13 -1 EDGE 13 19 -1 EDGE 13 26 1 EDGE 26 20 -1 EDGE 26 116 -1 \n" + ] + }, + { + "data": { + "text/plain": [ + "True" + ] + }, + "execution_count": 69, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "print(ft)\n", + "ft.check_fold_tree()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Finally, we attach this fold tree to the pose, overwriting its default fold tree. Print the `Pose`'s `FoldTree` to confirm you changed it:\n", + "\n", + "```\n", + "print(pose.fold_tree())\n", + "pose.fold_tree(ft)\n", + "print(pose.fold_tree())\n", + "```" + ] + }, + { + "cell_type": "code", + "execution_count": 70, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "FOLD_TREE EDGE 1 116 -1 \n", + "FOLD_TREE EDGE 1 13 -1 EDGE 13 19 -1 EDGE 13 26 1 EDGE 26 20 -1 EDGE 26 116 -1 \n" + ] + } + ], + "source": [ + "print(pose.fold_tree())\n", + "pose.fold_tree(ft)\n", + "print(pose.fold_tree())" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Fold Tree (using functions)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "In the previous section, we created a FoldTree and manually created the cutpoint variants. However, it is often more practical to use the pre-made functions. In order to use these functions, we first need to make a `Loop` object." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "#### Single loop" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Once you have a loop defined in a `Loop` object, you can set your fold tree with the `set_single_loop_fold_tree` command. Note that the `FoldTree` will look slightly different compared to the one we manually created:\n", + "\n", + "```\n", + "pose.assign(start_pose)\n", + "print(pose.fold_tree())\n", + "set_single_loop_fold_tree(pose, loop1)\n", + "print(pose.fold_tree())\n", + "```" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "#### Multiple Loops\n", + "\n", + "Multiple loops can be stored in a `Loops` object. We can create a `loop2` object for the 78–83 loop and then create a `Loops` object:\n", + "\n", + "```\n", + "loop2 = Loop(78, 83, 80)\n", + "\n", + "loops = Loops()\n", + "loops.add_loop(loop1)\n", + "loops.add_loop(loop2)\n", + "```" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Next, we can use the `fold_tree_from_loops` function, which requires a pose, a Loops object, and an empty `FoldTree`." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "pose.assign(start_pose) # start with our original pose\n", + "ft = FoldTree() # start with an empty FoldTree\n", + "\n", + "fold_tree_from_loops(pose, loops, ft);\n", + "pose.fold_tree(ft); # attaching our new FoldTree to our working pose\n", + "add_cutpoint_variants(pose);" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Exercises" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "1. **Optional PyMOL Exercise:** Test out your fold tree. Do `pose.set_phi(res, 180)` for res values of 10, 13, 16, 23, 26 and 29. View each in PyMOL with the `PyMOLMover`.\n", + "\n", + "```\n", + "pose.assign(start_pose)\n", + "pmm = PyMOLMover() # unique port number here, if needed\n", + "pmm.keep_history(True)\n", + "pmm.apply(pose)\n", + "for res in (10, 13, 16, 23, 26, 29):\n", + " pose.set_phi(res, 180)\n", + "pmm.apply(pose)\n", + "```" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "2. Sketch a fold tree that you could use for modeling a loop from residues 78–83. Remember that a loop from residues i to j uses a fold tree with a jump from residues i-2 to j+2." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "3. What edges would you use to generate the above fold tree? See the above steps for how to add `EDGE`s to the `FoldTree`" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "To save some time and help avoid mistakes, there are a couple functions that will assist in the creation of fold trees:" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "4. Try each of the following and print the fold tree. What does each of the following do?\n", + "\n", + "```\n", + "ft.clear()\n", + "print(ft)\n", + "\n", + "ft.simple_tree(116)\n", + "print(ft)\n", + "\n", + "ft.new_jump(76, 85, 80)\n", + "print(ft)\n", + "```" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "5. Use these FoldTree methods to check your answer to question 3." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "6. Use the above commands to make a fold tree to model both loops (15–24 and 78–83) simultaneously. Note you'll need more than one `Jump`" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Cyclic Coordination Descent (CCD) Loop Closure\n", + "\n", + "Canutescu & Dunbrack’s CCD routine is implemented as a `Mover`. It first requires that the loop is defined using the `Loop` class. In addition to the FoldTree that you created in the previous section (whether by hand or using a function), you will also need to create a `MoveMap` with the loop residues marked as flexible (both backbone and side-chain torsion angles). Like many specialty objects in Rosetta, the CCD `Mover` is located in its own namespace and is not loaded in by default when the rest of Rosetta is imported into Python. You can either import the module or refer to its namespace when calling it. Here we show the module import:\n", + "\n", + "```\n", + "from pyrosetta.rosetta.protocols.loops import Loop, Loops, set_single_loop_fold_tree, loop_rmsd\n", + "from pyrosetta.rosetta.protocols.loops.loop_closure.ccd import *\n", + "\n", + "loop1 = Loop(15, 24, 19)\n", + "\n", + "loop_mm = MoveMap()\n", + "loop_mm.set_bb_true_range(15, 24)\n", + "loop_mm.set_chi_true_range(15, 24)\n", + "\n", + "ccd = CCDLoopClosureMover(loop1, loop_mm)\n", + "print(ccd)\n", + "```\n", + "\n", + "__Question:__ When declaring the `Loop` object, what do 15, 24, and 19 mean, respectively? See what is written out when you `print` the `ccd` object" + ] + }, + { + "cell_type": "code", + "execution_count": 71, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Mover name: CCDLoopClosureMover, Mover type: CCDLoopClosureMover, Mover current tag:NoTag\n", + "LOOP start: 15 stop: 24 cut: 19 size: 10 skip rate: 0 extended?: False\n", + "\n", + "Number of CCD cycles: 100\n", + "Tolerance: 0.08\n", + "bRama check: True\n", + "Max total delta helix: 10\n", + "Max total delta strand: 50\n", + "Max total delta loop: 75\n", + "Movemap: \n", + "\n", + "-------------------------------\n", + " resnum Type TRUE/FALSE \n", + "-------------------------------\n", + " DEFAULT BB FALSE\n", + " DEFAULT SC FALSE\n", + " DEFAULT NU FALSE\n", + " DEFAULT BRANCH FALSE\n", + " 015 BB TRUE\n", + " SC TRUE\n", + " 016 BB TRUE\n", + " SC TRUE\n", + " 017 BB TRUE\n", + " SC TRUE\n", + " 018 BB TRUE\n", + " SC TRUE\n", + " 019 BB TRUE\n", + " SC TRUE\n", + " 020 BB TRUE\n", + " SC TRUE\n", + " 021 BB TRUE\n", + " SC TRUE\n", + " 022 BB TRUE\n", + " SC TRUE\n", + " 023 BB TRUE\n", + " SC TRUE\n", + " 024 BB TRUE\n", + " SC TRUE\n", + "-------------------------------\n", + " jumpnum Type TRUE/FALSE \n", + "-------------------------------\n", + " DEFAULT JUMP FALSE\n", + "-------------------------------\n", + " resnum atomnum Type TRUE/FALSE \n", + "-------------------------------\n", + " DEFAULT PHI FALSE\n", + " DEFAULT THETA FALSE\n", + " DEFAULT D FALSE\n", + " DEFAULT RB1 FALSE\n", + " DEFAULT RB2 FALSE\n", + " DEFAULT RB3 FALSE\n", + " DEFAULT RB4 FALSE\n", + " DEFAULT RB5 FALSE\n", + " DEFAULT RB6 FALSE\n", + "-------------------------------\n", + "\n", + "RamaCheck: \n", + "RamaCheck1B:\n", + "\n", + "Temperature: 0.25\n", + "Maximum Ramachandran Score Increase Tolerated: 2\n", + "\n" + ] + } + ], + "source": [ + "from pyrosetta.rosetta.protocols.loops import Loop, Loops, set_single_loop_fold_tree, loop_rmsd\n", + "from pyrosetta.rosetta.protocols.loops.loop_closure.ccd import *\n", + "\n", + "loop1 = Loop(15, 24, 19)\n", + "\n", + "loop_mm = MoveMap()\n", + "loop_mm.set_bb_true_range(15, 24)\n", + "loop_mm.set_chi_true_range(15, 24)\n", + "\n", + "ccd = CCDLoopClosureMover(loop1, loop_mm)\n", + "print(ccd)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Before running the CCD algorithm, it is important to convert the residues around the cut site of the loop to “cut-point variants”:\n", + "\n", + "```\n", + "add_single_cutpoint_variant(pose, loop1)\n", + "```" + ] + }, + { + "cell_type": "code", + "execution_count": 72, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u001b[0mprotocols.loops.loops_main: \u001b[0mAdded cutpoint variant to residue 19\n", + "\u001b[0mprotocols.loops.loops_main: \u001b[0mAdded cutpoint variant to residue 20\n" + ] + }, + { + "data": { + "text/plain": [ + "True" + ] + }, + "execution_count": 72, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "add_single_cutpoint_variant(pose, loop1)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "7. Now that the cutpoint variant has been added, open the loop using `set_phi`, and `apply` the CCD `Mover` on the `Pose`. Does it close the loop? Is the bond across the cut point protein-like?" + ] + }, + { + "cell_type": "code", + "execution_count": 75, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "True" + ] + }, + "execution_count": 75, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "# Break the loop\n", + "pose.set_phi(16, 10) # 10 degrees is arbitrary\n", + "pose.set_phi(17, 10)\n", + "pose.set_phi(18, 10)\n", + "pose.set_phi(19, 10)\n", + "pose.dump_pdb(\"outputs/brokenloop.pdb\") # Be sure to look at it in PyMOL!" + ] + }, + { + "cell_type": "code", + "execution_count": 77, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "True" + ] + }, + "execution_count": 77, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "# Apply CCD Mover\n", + "ccd.apply(pose)\n", + "pose.dump_pdb(\"outputs/ccdloop.pdb\") # Compare this to brokenloop.pdb and test_in.pdb in PyMOL. What's the difference?" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "**Note:** To use CCD on multiple loops, you have to iterate over each one." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Loop Building\n", + "\n", + "The `MoveMap` and the `FoldTree` work together. By using a `MoveMap`, you can ensure that a `Mover` will only operate inside the loop region." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "At this point, you should be able to write your own loop protocol that will build the loop at low-resolution using fragments. Some tips:\n", + "\n", + "\n", + "* Create a MoveMap that will allow motions only in the two loop regions defined in our MoveMap above.\n", + "* Create a ClassicFragmentMover using your MoveMap and the 3-residue fragment file provided, test_in.frag3. \n", + "* Use the cen_std score function, but add the chainbreak score component with a weight of 1.\n", + "* Do 100 fragment insertions.\n", + "* After each fragment insertion, close the loop with CCD, then use a MonteCarlo object to accept or reject the combination move.\n", + "* Bonus: use SequenceMover and TrialMover to tighten up your code.\n", + "* Further bonus: use the JobDistributor to allow your program to make multiple structures." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "`Loop` RMSD is typically measured in a fixed reference frame of the whole protein, and it can be computed on Cα atoms or all backbone atoms. PyRosetta has a built-in function for calculating deviation of all the loops, and its output can be added as additional info in the `PyJobDistributor`. __If the `lrms` comes out to zero, return to the above cells and move one of the loops__:\n", + "\n", + "```\n", + "lrms = loop_rmsd(pose, start_pose, loops, True)\n", + "print(lrms)\n", + "sfxn = get_score_function()\n", + "\n", + "jd = PyJobDistributor(\"loop_test\", 1, sfxn)\n", + "jd.additional_decoy_info = \" LRMSD: \" + str(lrms)\n", + "jd.output_decoy(pose)\n", + "```\n", + "\n", + "(The fourth argument in `loop_rmsd()` tells whether or not the RMSD is calculated for Cα atoms only.)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "If you first perturb the loop residues by setting all the residues to extended conformations (φ=ψ=180°), can your code close the two loops and find reasonable conformations? What is the loop RMS?" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## High-Resolution Loop Protocol\n", + "\n", + "In high-resolution, loop optimization needs smaller perturbations such as that from `Small` and `Shear` moves. The classic Rosetta loop refinement protocol is available as a `Mover` and is located in the `pyrosetta.rosetta.protocols.loops.loop_mover.refine` namespace:\n", + "\n", + "```\n", + "from pyrosetta.rosetta.protocols.loops.loop_mover.refine import *\n", + "loop_refine = LoopMover_Refine_CCD(loops)\n", + "```\n", + "\n", + "The `Mover` uses its own default, high-resolution score function, and it will generate its own `MoveMap` based on the definition of the loops." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "`apply` this `Mover` to a few of your low-resolution loop models after switching them to full atom versions. How far does refinement move the loops? Do the loops remain closed? Note: `loop_refine.apply(pose)` might take a while." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Kinematic Closure (KIC) Protocol\n", + "\n", + "The kinematic loop closure methods of Mandell et al. are also available in several prepared `Movers` and protocols." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "A single closure of a loop using the direct mathematical solution using polynomial resultants can be performed by applying the `KinematicMover`. Rather than using a `Loop` object, this `Mover` is set up by specifying the three “pivot” residues. The `KinematicMover` determines new torsion angles for the pivot residues by solving the closure equations.\n", + "\n", + "```\n", + "from pyrosetta.rosetta.protocols.loops.loop_closure.kinematic_closure import *\n", + "\n", + "set_single_loop_fold_tree(pose, loop1)\n", + "pmm.apply(pose)\n", + "kic_mover = KinematicMover()\n", + "kic_mover.set_pivots(16, 20, 24)\n", + "kic_mover.apply(pose)\n", + "pmm.apply(pose)\n", + "```\n", + "\n", + "Like the `CCDLoopClosureMover`, the `KinematicMover` can be applied after various perturbations that alter or open the loop." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "The full loop prediction protocol of Mandell et al. has been implemented as separate `Movers` for the low- and high-resolution stages. The `LoopMover_Perturb_KIC` operates on a centroid representation `Pose`, and it is designed to predict a loop de novo. The `LoopMover_Refine_KIC` operates in the full-atom representation, and it is designed to refine a loop making small perturbations from a starting conformation such as one output by the `LoopMover_Perturb_KIC` `Mover`. Here is an example of the usage of both:\n", + "```\n", + "from pyrosetta.rosetta.protocols.loops.loop_mover.perturb import *\n", + "from pyrosetta.rosetta.protocols.loops.loop_mover.refine import *\n", + "\n", + "loops = Loops()\n", + "loops.add_loop(loop1)\n", + "\n", + "set_single_loop_fold_tree(pose, loop1)\n", + "\n", + "sw = SwitchResidueTypeSetMover(\"centroid\")\n", + "sw.apply(pose)\n", + "kic_perturb = LoopMover_Perturb_KIC(loops)\n", + "#kic_perturb.apply(pose)\n", + "sw = SwitchResidueTypeSetMover(\"fa_standard\")\n", + "sw.apply(pose)\n", + "kic_refine = LoopMover_Refine_KIC(loops)\n", + "#kic_refine.apply(pose)\n", + "```\n", + "\n", + "__Because these are full prediction protocols, they will require some time to perform on your computer.__ Each will result in a single decoy structure; note that Mandell et al. generated 1000 decoy structures for blind predictions of 12-residue loops." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "11. Time permitting, repeat exercises 8–10, replacing the CCD `Mover` with the appropriate kinematic `Movers`." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Simultaneous Loop Modeling and Docking\n", + "\n", + "Antibodies have two chains, light (L) and heavy (H), which can move relative to each other. They also have a long, hypervariable H3 loop, typically residues 95–102. Antibodies are common protein drugs, and they are often created by exploiting the immune system of a mouse. There is a need for high-quality homology models of antibodies." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "12. Sketch a fold tree that you could use to model an antibody with a flexible H3 loop and H and L chains that can move relative to each other." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "13. Write a low-resolution protocol to alternate docking and loop modeling steps. Use your code to model cetuximab. Use the job distributor to track your decoys. What is the lowest RMSD you can create in 100 decoys?" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "anaconda-cloud": {}, + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.6.0" + }, + "toc": { + "base_numbering": 1, + "nav_menu": {}, + "number_sections": true, + "sideBar": true, + "skip_h1_title": false, + "title_cell": "Table of Contents", + "title_sidebar": "Contents", + "toc_cell": false, + "toc_position": { + "height": "calc(100% - 180px)", + "left": "10px", + "top": "150px", + "width": "341.0625px" + }, + "toc_section_display": true, + "toc_window_display": true + } + }, + "nbformat": 4, + "nbformat_minor": 1 +} diff --git a/notebooks/09.01-Using-Gen-KIC.ipynb b/notebooks/09.01-Using-Gen-KIC.ipynb new file mode 100644 index 0000000..5396d2a --- /dev/null +++ b/notebooks/09.01-Using-Gen-KIC.ipynb @@ -0,0 +1,1420 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Using Rosetta Gen KIC\n", + "Keywords: loop modeling, GeneralizedKIC" + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "metadata": { + "ExecuteTime": { + "end_time": "2020-05-04T01:42:31.219767Z", + "start_time": "2020-05-04T01:42:25.908305Z" + } + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "PyRosetta-4 2019 [Rosetta PyRosetta4.conda.mac.python36.Release 2019.38+release.f3cd88e4837a35eba6d19fd9c30ebf5748c77cae 2019-09-18T23:40:11] retrieved from: http://www.pyrosetta.org\n", + "(C) Copyright Rosetta Commons Member Institutions. Created in JHU by Sergey Lyskov and PyRosetta Team.\n", + "\u001b[0mcore.init: {0} \u001b[0mChecking for fconfig files in pwd and ./rosetta/flags\n", + "\u001b[0mcore.init: {0} \u001b[0mRosetta version: PyRosetta4.conda.mac.python36.Release r232 2019.38+release.f3cd88e4837 f3cd88e4837a35eba6d19fd9c30ebf5748c77cae http://www.pyrosetta.org 2019-09-18T23:40:11\n", + "\u001b[0mcore.init: {0} \u001b[0mcommand: PyRosetta -ex1 -ex2aro -database /Users/jordanwillis/anaconda3/envs/pyrosetta/lib/python3.6/site-packages/pyrosetta/database\n", + "\u001b[0mbasic.random.init_random_generator: {0} \u001b[0m'RNG device' seed mode, using '/dev/urandom', seed=301741349 seed_offset=0 real_seed=301741349 thread_index=0\n", + "\u001b[0mbasic.random.init_random_generator: {0} \u001b[0mRandomGenerator:init: Normal mode, seed=301741349 RG_type=mt19937\n", + "Requirement already satisfied: py3Dmol in /Users/jordanwillis/anaconda3/envs/pyrosetta/lib/python3.6/site-packages (0.8.0)\n", + "Requirement already satisfied: jupyter in /Users/jordanwillis/anaconda3/envs/pyrosetta/lib/python3.6/site-packages (from py3Dmol) (1.0.0)\n", + "Requirement already satisfied: idisplay in /Users/jordanwillis/anaconda3/envs/pyrosetta/lib/python3.6/site-packages (from py3Dmol) (0.1.2)\n", + "Requirement already satisfied: nbconvert in /Users/jordanwillis/anaconda3/envs/pyrosetta/lib/python3.6/site-packages (from jupyter->py3Dmol) (5.6.1)\n", + "Requirement already satisfied: qtconsole in /Users/jordanwillis/anaconda3/envs/pyrosetta/lib/python3.6/site-packages (from jupyter->py3Dmol) (4.7.3)\n", + "Requirement already satisfied: ipykernel in /Users/jordanwillis/anaconda3/envs/pyrosetta/lib/python3.6/site-packages (from jupyter->py3Dmol) (5.1.4)\n", + "Requirement already satisfied: ipywidgets in /Users/jordanwillis/anaconda3/envs/pyrosetta/lib/python3.6/site-packages (from jupyter->py3Dmol) (7.5.1)\n", + "Requirement already satisfied: notebook in /Users/jordanwillis/anaconda3/envs/pyrosetta/lib/python3.6/site-packages (from jupyter->py3Dmol) (6.0.3)\n", + "Requirement already satisfied: jupyter-console in /Users/jordanwillis/anaconda3/envs/pyrosetta/lib/python3.6/site-packages (from jupyter->py3Dmol) (6.1.0)\n", + "Requirement already satisfied: ipython>=1.0 in /Users/jordanwillis/anaconda3/envs/pyrosetta/lib/python3.6/site-packages (from idisplay->py3Dmol) (7.13.0)\n", + "Requirement already satisfied: bleach in /Users/jordanwillis/anaconda3/envs/pyrosetta/lib/python3.6/site-packages (from nbconvert->jupyter->py3Dmol) (3.1.4)\n", + "Requirement already satisfied: defusedxml in /Users/jordanwillis/anaconda3/envs/pyrosetta/lib/python3.6/site-packages (from nbconvert->jupyter->py3Dmol) (0.6.0)\n", + "Requirement already satisfied: entrypoints>=0.2.2 in /Users/jordanwillis/anaconda3/envs/pyrosetta/lib/python3.6/site-packages (from nbconvert->jupyter->py3Dmol) (0.3)\n", + "Requirement already satisfied: jinja2>=2.4 in /Users/jordanwillis/anaconda3/envs/pyrosetta/lib/python3.6/site-packages (from nbconvert->jupyter->py3Dmol) (2.11.2)\n", + "Requirement already satisfied: jupyter-core in /Users/jordanwillis/anaconda3/envs/pyrosetta/lib/python3.6/site-packages (from nbconvert->jupyter->py3Dmol) (4.6.3)\n", + "Requirement already satisfied: mistune<2,>=0.8.1 in /Users/jordanwillis/anaconda3/envs/pyrosetta/lib/python3.6/site-packages (from nbconvert->jupyter->py3Dmol) (0.8.4)\n", + "Requirement already satisfied: pandocfilters>=1.4.1 in /Users/jordanwillis/anaconda3/envs/pyrosetta/lib/python3.6/site-packages (from nbconvert->jupyter->py3Dmol) (1.4.2)\n", + "Requirement already satisfied: traitlets>=4.2 in /Users/jordanwillis/anaconda3/envs/pyrosetta/lib/python3.6/site-packages (from nbconvert->jupyter->py3Dmol) (4.3.3)\n", + "Requirement already satisfied: pygments in /Users/jordanwillis/anaconda3/envs/pyrosetta/lib/python3.6/site-packages (from nbconvert->jupyter->py3Dmol) (2.6.1)\n", + "Requirement already satisfied: nbformat>=4.4 in /Users/jordanwillis/anaconda3/envs/pyrosetta/lib/python3.6/site-packages (from nbconvert->jupyter->py3Dmol) (5.0.4)\n", + "Requirement already satisfied: testpath in /Users/jordanwillis/anaconda3/envs/pyrosetta/lib/python3.6/site-packages (from nbconvert->jupyter->py3Dmol) (0.4.4)\n", + "Requirement already satisfied: jupyter-client>=4.1 in /Users/jordanwillis/anaconda3/envs/pyrosetta/lib/python3.6/site-packages (from qtconsole->jupyter->py3Dmol) (6.1.3)\n", + "Requirement already satisfied: pyzmq>=17.1 in /Users/jordanwillis/anaconda3/envs/pyrosetta/lib/python3.6/site-packages (from qtconsole->jupyter->py3Dmol) (18.1.1)\n", + "Requirement already satisfied: qtpy in /Users/jordanwillis/anaconda3/envs/pyrosetta/lib/python3.6/site-packages (from qtconsole->jupyter->py3Dmol) (1.9.0)\n", + "Requirement already satisfied: ipython-genutils in /Users/jordanwillis/anaconda3/envs/pyrosetta/lib/python3.6/site-packages (from qtconsole->jupyter->py3Dmol) (0.2.0)\n", + "Requirement already satisfied: appnope; 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python_version < \"3.8\"->jsonschema!=2.5.0,>=2.4->nbformat>=4.4->nbconvert->jupyter->py3Dmol) (3.1.0)\r\n" + ] + }, + { + "data": { + "text/html": [ + "" + ], + "text/plain": [ + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "# Notebook setup\n", + "import sys\n", + "if 'google.colab' in sys.modules:\n", + " !pip install pyrosettacolabsetup\n", + " import pyrosettacolabsetup\n", + " pyrosettacolabsetup.setup()\n", + " print (\"Notebook is set for PyRosetta use in Colab. Have fun!\")\n", + "\n", + "import pyrosetta\n", + "pyrosetta.init()\n", + "\n", + "# py3Dmol setup\n", + "!pip install py3Dmol\n", + "import glob\n", + "import logging\n", + "logging.basicConfig(level=logging.INFO)\n", + "import os\n", + "import pyrosetta.distributed\n", + "import pyrosetta.distributed.io as io\n", + "import pyrosetta.distributed.viewer as viewer" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Introduction to Kinematic Closure (KIC)\n", + "Kinematic closure algorithms were originally developed for the robotics field to solve the problem of determining the necessary joint angles that would place a robot's hand or foot in a desired place. We have adapted them for use within the Rosetta software suite to sample conformations of chains of atoms with well-defined start and end points.\n", + "\n", + "A molecular kinematic closure problem may be described as follows: given a covalently-contiguous chain of atoms within a molecule, with covalent linkages at the ends of the chain fixing the start and end of the chain, what possible conformations maintain the integrity of bond length, bond angle, and dihedral angle restrictions within the chain? To solve such a problem, we divide the chain of atoms into two segments, and define \"pivot points\" at the start of the chain (the first pivot), the end of the chain (the last pivot), and the breakpoint between the two segments (the middle pivot).\n", + "\n", + "Having done this, the degrees of freedom within the two segments may be held fixed, randomized, perturbed, or otherwise altered as one sees fit. These degrees of freedom include bond lengths, bond angles, and dihedral angles. Whatever one does to these degrees of freedom, one ends up with two segments that still have well-defined rigid body transforms from the first pivot to the middle pivot (in the first segment), and from the middle pivot to the last pivot (in the second segment). It is then possible to solve a system of equations for the six torsion angles adjacent to the three pivots in order to keep the system closed. The matrix math that gives rise to the solution(s) is extremely fast as compared to alternative loop closure methods (which typically rely on iterative gradient-descent minimization); however, for a given system, this step may yield anywhere from 0 to 16 solutions. It then becomes necessary to choose a solution for downstream molecular design or conformational refinement.\n", + "\n", + "The GeneralizedKIC mover in Rosetta gives a user full control over pre-closure sampling, post-closure filtering, and selection of a closure solution. It also allows closure of chains that do not consist solely of polypeptide backbones: that is, it is fully compatible with closure of atomic chains that run through disulfide bonds, arbitrary side-chain cross-links or cross-linkers, and non-canonical backbones.\n", + "\n", + "GenKic is **Extremely** flexible. It can deifine entire topologies1,2 or rebuild small loops. Accordingly, we are defining lots of functions to show you how you would configure PyRosetta to accomplish a general GenKic task. \n", + "\n", + "1. [Accurate de novo design of hyperstable constrained peptides](https://www.ncbi.nlm.nih.gov/pubmed/27626386)\n", + "2. [Comprehensive computational design of ordered peptide macrocycles](https://www.ncbi.nlm.nih.gov/pubmed/29242347)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Exercise: Building and Closing a Polypeptide Loop Using PyRosetta\n", + "\n", + "For this exercise, we will be using an NMR structure of an artificial mini-protein designed by Dr. Chris Bahl (PDB ID 2ND2). This mini-protein is a 44-residue 3-helix bundle. For the purposes of this tutorial, we will define two poses. One complete structure, and one structure has been stripped of its amino acid sequence (i.e. it has been mutated to poly-glycine), and the loop connecting the second and third helices has been deleted. This is meant to simulate many common design cases, in which one might arrange secondary structure elements first and build loops later (e.g. in the case of parametric design approaches), as well as certain structure prediction cases, in which one might wish to model loops that are missing in crystal structures. We will rebuild this loop and sample its possible conformations." + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": { + "ExecuteTime": { + "end_time": "2020-05-04T01:42:32.750392Z", + "start_time": "2020-05-04T01:42:31.222156Z" + } + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u001b[0mcore.chemical.GlobalResidueTypeSet: {0} \u001b[0mFinished initializing fa_standard residue type set. Created 980 residue types\n", + "\u001b[0mcore.chemical.GlobalResidueTypeSet: {0} \u001b[0mTotal time to initialize 1.00681 seconds.\n", + "\u001b[0mcore.import_pose.import_pose: {0} \u001b[0mFile 'inputs/2ND2_state1_glyonly.pdb' automatically determined to be of type PDB\n", + "\u001b[0mcore.conformation.Conformation: {0} \u001b[0m\u001b[1m[ WARNING ]\u001b[0m missing heavyatom: OXT on residue GLY:CtermProteinFull 44\n", + "\u001b[0mcore.import_pose.import_pose: {0} \u001b[0mFile 'inputs/2ND2_state1_glyonly_loop_removed.pdb' automatically determined to be of type PDB\n", + "\u001b[0mcore.conformation.Conformation: {0} \u001b[0m\u001b[1m[ WARNING ]\u001b[0m missing heavyatom: OXT on residue GLY:CtermProteinFull 28\n", + "\u001b[0mcore.conformation.Conformation: {0} \u001b[0m\u001b[1m[ WARNING ]\u001b[0m missing heavyatom: OXT on residue GLY:CtermProteinFull 39\n" + ] + } + ], + "source": [ + "from pyrosetta import pose_from_pdb\n", + "\n", + "input_pose = pose_from_pdb('inputs/2ND2_state1_glyonly.pdb')\n", + "input_pose_no_loop = pose_from_pdb('inputs/2ND2_state1_glyonly_loop_removed.pdb')" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Let's view the two poses (notice that the second one is missing a loop):|" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": { + "ExecuteTime": { + "end_time": "2020-05-04T01:42:32.758268Z", + "start_time": "2020-05-04T01:42:32.753883Z" + } + }, + "outputs": [], + "source": [ + "helix_selector = pyrosetta.rosetta.core.select.residue_selector.SecondaryStructureSelector(\"H\")\n", + "loop_selector = pyrosetta.rosetta.core.select.residue_selector.SecondaryStructureSelector(\"L\")\n", + "\n", + "modules = [\n", + " viewer.setBackgroundColor(color=\"black\"),\n", + " viewer.setStyle(residue_selector=helix_selector, cartoon_color=\"blue\", label=False, radius=0),\n", + " viewer.setStyle(residue_selector=loop_selector, cartoon_color=\"yellow\", label=False, radius=0),\n", + " viewer.setZoomTo(residue_selector=loop_selector)\n", + "]\n" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": { + "ExecuteTime": { + "end_time": "2020-05-04T01:42:33.037218Z", + "start_time": "2020-05-04T01:42:32.760972Z" + } + }, + "outputs": [ + { + "data": { + "application/3dmoljs_load.v0": "
\n

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol

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You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n", + " jupyter labextension install jupyterlab_3dmol

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\n", + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "view = viewer.init(input_pose, window_size=(800, 600), modules=modules).show()" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": { + "ExecuteTime": { + "end_time": "2020-05-04T01:42:33.312127Z", + "start_time": "2020-05-04T01:42:33.039141Z" + } + }, + "outputs": [ + { + "data": { + "application/3dmoljs_load.v0": "
\n

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol

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You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n", + " jupyter labextension install jupyterlab_3dmol

\n", + "
\n", + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "view = viewer.init(input_pose_no_loop, window_size=(800, 600), modules=modules).show()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Step 1: Preparing to close loop\n", + "The GeneralizedKIC mover is only capable of sampling conformations of existing geometry. It can neither add amino acid residues to a pose, nor create new bonds between residues. For this reason, we will use PyRosetta to make all the changes to the pose, and then use GenKic to idealize the bond angles and lengths.\n", + "\n", + "### Mutate Termini to Alanine\n", + "The first thing we have to do with PyRosetta, is make a pose that can be applied by GenKic. To do that we will have to manipulate the Pose. Let's first examine the break in the pose:" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "metadata": { + "ExecuteTime": { + "end_time": "2020-05-04T01:42:33.317293Z", + "start_time": "2020-05-04T01:42:33.314187Z" + } + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "GLY:CtermProteinFull\n", + "GLY:NtermProteinFull\n" + ] + } + ], + "source": [ + "##The c terminus of one helix\n", + "print(input_pose_no_loop.residue(28).name())\n", + "\n", + "#The N terminus of the other helix\n", + "print(input_pose_no_loop.residue(29).name())" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "The input pose has a break between pose residue 28 and 29. First thing to do is change those terminal glycines to alanines. We do this for two reasons:\n", + "\n", + "\n", + "1. Gly:Termini residue types complain when we try to join residues to them using the `pose.join_residue_by_bond` method.\n", + "2. Alanines work better as loop termini pivot points as they sample more diverse rama space. See V.M. original tutorial." + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": { + "ExecuteTime": { + "end_time": "2020-05-04T01:42:33.328997Z", + "start_time": "2020-05-04T01:42:33.318924Z" + } + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u001b[0mcore.conformation.Residue: {0} \u001b[0m\u001b[1m[ WARNING ]\u001b[0m Residue connection id changed when creating a new residue at seqpos 29\n", + "\u001b[0mcore.conformation.Residue: {0} \u001b[0m\u001b[1m[ WARNING ]\u001b[0m ResConnID info stored on the connected residue (residue 30) is now out of date!\n", + "\u001b[0mcore.conformation.Residue: {0} \u001b[0m\u001b[1m[ WARNING ]\u001b[0m Connection atom name (in src): C\n", + "\u001b[0mcore.chemical.AtomICoor: {0} \u001b[0m\u001b[1m[ WARNING ]\u001b[0m IcoorAtomID::atom_id(): Cannot get atom_id for POLYMER_LOWER of residue ALA 29. Returning BOGUS ID instead.\n", + "\u001b[0mcore.conformation.Residue: {0} \u001b[0m\u001b[1m[ WARNING ]\u001b[0m missing an atom: 29 H that depends on a nonexistent polymer connection!\n", + "\u001b[0mcore.conformation.Residue: {0} \u001b[0m\u001b[1m[ WARNING ]\u001b[0m --> generating it using idealized coordinates.\n", + "\u001b[0mcore.conformation.Residue: {0} \u001b[0m\u001b[1m[ WARNING ]\u001b[0m Residue connection id changed when creating a new residue at seqpos 29\n", + "\u001b[0mcore.conformation.Residue: {0} \u001b[0m\u001b[1m[ WARNING ]\u001b[0m ResConnID info stored on the connected residue (residue 30) is now out of date!\n", + "\u001b[0mcore.conformation.Residue: {0} \u001b[0m\u001b[1m[ WARNING ]\u001b[0m Connection atom name (in src): C\n" + ] + } + ], + "source": [ + "def mutate_position(pose,position,mutate):\n", + " '''A simple function to mutate an amino acid given a pose number'''\n", + " mr = pyrosetta.rosetta.protocols.simple_moves.MutateResidue()\n", + " mr.set_target(position)\n", + " mr.set_res_name(mutate)\n", + " mr.apply(pose)\n", + " \n", + "##Mutate both 28 and 29 to ALA\n", + "mutate_position(input_pose_no_loop,28,'ALA')\n", + "mutate_position(input_pose_no_loop,29,'ALA')\n", + "assert(input_pose_no_loop.residue(28).name() == 'ALA')\n", + "assert(input_pose_no_loop.residue(29).name() == 'ALA')" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "metadata": { + "ExecuteTime": { + "end_time": "2020-05-04T01:42:33.333168Z", + "start_time": "2020-05-04T01:42:33.330835Z" + }, + "code_folding": [] + }, + "outputs": [], + "source": [ + "#Use the print statements above to check that we successfully mutated the residues:" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Slice Pose\n", + "The next step is to slice the pose into two seperate python pose objects and then we can easily join those objects with any number of arbitrary residues, to grow and shrink a loop as necessary" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "metadata": { + "ExecuteTime": { + "end_time": "2020-05-04T01:42:33.340996Z", + "start_time": "2020-05-04T01:42:33.334959Z" + } + }, + "outputs": [], + "source": [ + "from pyrosetta import Pose\n", + "\n", + "def slice_pose(p,start,end):\n", + " '''\n", + " Take a pose object and return from start, end\n", + " '''\n", + " sliced = Pose()\n", + " if end > p.size() or start > p.size():\n", + " return \"end/start slice is longer than total lenght of pose {} {}\".format(start,end) \n", + " for i in range(start,end+1):\n", + " sliced.append_residue_by_bond(p.residue(i))\n", + " return sliced\n", + "\n", + "##Pose object 1 - helix_AB all the way up to residue 28\n", + "helix_ab_pose = slice_pose(input_pose_no_loop,1,28)\n", + "\n", + "##Pose object 2 - helix C and the reaminder of the pose\n", + "helix_c_pose = slice_pose(input_pose_no_loop,29,input_pose_no_loop.size())" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Since we created a new pose, we should apply some PDB info to it. It makes things easier when we want to view or manipulate the pose using PDB numbering in downstream steps" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "metadata": { + "ExecuteTime": { + "end_time": "2020-05-04T01:42:33.878899Z", + "start_time": "2020-05-04T01:42:33.342807Z" + } + }, + "outputs": [ + { + "data": { + "application/3dmoljs_load.v0": "
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You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol

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You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n", + " jupyter labextension install jupyterlab_3dmol

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\n", + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "# We're just going to quicky add in pdb info so that our viewing commands work\n", + "add_pdb_info_mover = pyrosetta.rosetta.protocols.simple_moves.AddPDBInfoMover()\n", + "add_pdb_info_mover.apply(helix_ab_pose)\n", + "add_pdb_info_mover.apply(helix_c_pose)\n", + "# Here's the second part\n", + "view = viewer.init(helix_c_pose, window_size=(800, 600), modules=modules).show()\n", + "# Here's the first object\n", + "view = viewer.init(helix_ab_pose, window_size=(800, 600), modules=modules).show()" + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "metadata": { + "ExecuteTime": { + "end_time": "2020-05-04T01:42:34.150503Z", + "start_time": "2020-05-04T01:42:33.884353Z" + } + }, + "outputs": [ + { + "data": { + "application/3dmoljs_load.v0": "
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You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol

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You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n", + " jupyter labextension install jupyterlab_3dmol

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\n", + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "# Here's the second object\n", + "view = viewer.init(helix_c_pose, window_size=(800, 600), modules=modules).show()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Connect two objects with arbitrary residues\n", + "\n", + "> Now that we have two pose objects with their own numbering, we can join them back together with any arbitrary sequence. We will make a function that takes in two pose objects and joins them by a sequence. It will not do anything kinematically to close the bond, but sets us up for GK." + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "metadata": { + "ExecuteTime": { + "end_time": "2020-05-04T01:42:34.164445Z", + "start_time": "2020-05-04T01:42:34.153679Z" + } + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Joined NTerm and CTerm pose with loop AGAAA at residues [29, 30, 31, 32, 33]\n" + ] + } + ], + "source": [ + "def crudely_connect_w_loop(n_term_pose,c_term_pose,connect_with):\n", + " \"\"\"\n", + " The function will take two poses and join them with a loop\n", + "\n", + " Keep in mind this is just joined as far as the pose is concerned. The bond angles and lenghts will be sub-optimal\n", + " \"\"\"\n", + " one_to_three = {\n", + " 'A': 'ALA',\n", + " 'C': 'CYS',\n", + " 'D': 'ASP',\n", + " 'E': 'GLU',\n", + " 'F': 'PHE',\n", + " 'G': 'GLY',\n", + " 'H': 'HIS',\n", + " 'I': 'ILE',\n", + " 'K': 'LYS',\n", + " 'L': 'LEU',\n", + " 'M': 'MET',\n", + " 'N': 'ASN',\n", + " 'P': 'PRO',\n", + " 'Q': 'GLN',\n", + " 'R': 'ARG',\n", + " 'S': 'SER',\n", + " 'T': 'THR',\n", + " 'V': 'VAL',\n", + " 'Y': 'TYR',\n", + " 'W': 'TRP'}\n", + " \n", + " pose_a = Pose()\n", + " pose_a.assign(n_term_pose)\n", + "\n", + " pose_b = Pose()\n", + " pose_b.assign(c_term_pose)\n", + "\n", + "\n", + " # Setup CHEMICAL MANAGER TO MAKE NEW RESIDUES\n", + " chm = pyrosetta.rosetta.core.chemical.ChemicalManager.get_instance()\n", + " rts = chm.residue_type_set('fa_standard')\n", + " get_residue_object = lambda x: pyrosetta.rosetta.core.conformation.ResidueFactory.create_residue(\n", + " rts.name_map(x))\n", + " \n", + " # Will keep track of indexing of rebuilt loop\n", + " rebuilt_loop = []\n", + "\n", + " '''Iterate through string turning each letter into a residue object and then \n", + " appending it to the N term pose'''\n", + " for one_letter in connect_with:\n", + " resi = get_residue_object(one_to_three[one_letter])\n", + " pose_a.append_residue_by_bond(resi, True)\n", + " pose_a.set_omega(pose_a.total_residue(), 180.)\n", + " rebuilt_loop.append(pose_a.total_residue())\n", + "\n", + " \n", + " ##ADD the C term pose to the end of the loop we just appended\n", + " for residue_index in range(1, pose_b.total_residue()+1):\n", + " pose_a.append_residue_by_bond(\n", + " pose_b.residue(residue_index))\n", + "\n", + " print(\"Joined NTerm and CTerm pose with loop {} at residues {}\".format(connect_with,rebuilt_loop))\n", + " return pose_a\n", + "\n", + "#Returns a pose that is connected, but sub-optimal geometry\n", + "gk_input_pose = crudely_connect_w_loop(helix_ab_pose,helix_c_pose,'AGAAA')" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Step 2: Initial GeneralizedKIC setup\n", + "We're now ready to add the GeneralizedKIC mover that will close the gap in the loop and sample loop conformations using PyRosetta. We first need to import the GenKic PyRosetta Class. Feel free to browse this library in the `additional scripts` directory. It wraps a lot of the manual complexity of setting up a GenKic mover into an object based Python class.\n", + "\n", + "The GenKic class constructor takes residue numbers to be considered in the GK mover. We add all the connecting loops from the previous step 29-33 plus two anchoring residues 28 and 34. H" + ] + }, + { + "cell_type": "code", + "execution_count": 13, + "metadata": { + "ExecuteTime": { + "end_time": "2020-05-04T01:42:36.218721Z", + "start_time": "2020-05-04T01:42:34.166128Z" + } + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u001b[0mcore.scoring.etable: {0} \u001b[0mStarting energy table calculation\n", + "\u001b[0mcore.scoring.etable: {0} \u001b[0msmooth_etable: changing atr/rep split to bottom of energy well\n", + "\u001b[0mcore.scoring.etable: {0} \u001b[0msmooth_etable: spline smoothing lj etables (maxdis = 6)\n", + "\u001b[0mcore.scoring.etable: {0} \u001b[0msmooth_etable: spline smoothing solvation etables (max_dis = 6)\n", + "\u001b[0mcore.scoring.etable: {0} \u001b[0mFinished calculating energy tables.\n", + "\u001b[0mbasic.io.database: {0} \u001b[0mDatabase file opened: scoring/score_functions/hbonds/ref2015_params/HBPoly1D.csv\n", + "\u001b[0mbasic.io.database: {0} \u001b[0mDatabase file opened: scoring/score_functions/hbonds/ref2015_params/HBFadeIntervals.csv\n", + "\u001b[0mbasic.io.database: {0} \u001b[0mDatabase file opened: scoring/score_functions/hbonds/ref2015_params/HBEval.csv\n", + "\u001b[0mbasic.io.database: {0} \u001b[0mDatabase file opened: scoring/score_functions/hbonds/ref2015_params/DonStrength.csv\n", + "\u001b[0mbasic.io.database: {0} \u001b[0mDatabase file opened: scoring/score_functions/hbonds/ref2015_params/AccStrength.csv\n", + "\u001b[0mbasic.io.database: {0} \u001b[0mDatabase file opened: scoring/score_functions/rama/fd/all.ramaProb\n", + "\u001b[0mbasic.io.database: {0} \u001b[0mDatabase file opened: scoring/score_functions/rama/fd/prepro.ramaProb\n", + "\u001b[0mbasic.io.database: {0} \u001b[0mDatabase file opened: scoring/score_functions/omega/omega_ppdep.all.txt\n", + "\u001b[0mbasic.io.database: {0} \u001b[0mDatabase file opened: scoring/score_functions/omega/omega_ppdep.gly.txt\n", + "\u001b[0mbasic.io.database: {0} \u001b[0mDatabase file opened: scoring/score_functions/omega/omega_ppdep.pro.txt\n", + "\u001b[0mbasic.io.database: {0} \u001b[0mDatabase file opened: scoring/score_functions/omega/omega_ppdep.valile.txt\n", + "\u001b[0mbasic.io.database: {0} \u001b[0mDatabase file opened: scoring/score_functions/P_AA_pp/P_AA\n", + "\u001b[0mbasic.io.database: {0} \u001b[0mDatabase file opened: scoring/score_functions/P_AA_pp/P_AA_n\n", + "\u001b[0mcore.scoring.P_AA: {0} \u001b[0mshapovalov_lib::shap_p_aa_pp_smooth_level of 1( aka low_smooth ) got activated.\n", + "\u001b[0mbasic.io.database: {0} \u001b[0mDatabase file opened: scoring/score_functions/P_AA_pp/shapovalov/10deg/kappa131/a20.prop\n" + ] + } + ], + "source": [ + "from additional_scripts.GenKic import GenKic\n", + "\n", + "##All that GenKic needs is the loop residue list\n", + "loop_residues = [28,29, 30, 31, 32, 33, 34]\n", + "gk_object = GenKic(loop_residues)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Step 3 Set GenKic parameters\n", + "\n", + "The user has many, many options to control loop sampling, filtering, and solution selection. Typically, the first option that one wants to set is the number of attempts that the mover will make to find a closed solution. The default is 100000, but can be specified with a class member function" + ] + }, + { + "cell_type": "code", + "execution_count": 14, + "metadata": { + "ExecuteTime": { + "end_time": "2020-05-04T01:42:36.221918Z", + "start_time": "2020-05-04T01:42:36.220258Z" + } + }, + "outputs": [], + "source": [ + "##Let's set the closure attempt to 500000\n", + "gk_object.set_closure_attempts(500000)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Each attempt could yield anywhere from 0 to 16 solutions. By default, every solution found will be stored until we've made the specified number of attempts (in our case 500000). This could be far too many solutions, though. It makes more sense to stop looking for solutions after we've found a small number. That number could be as low as 1 (i.e. GeneralizedKIC stops as soon as a solution is found), but for our purposes, let's set that number at 10. Once the KicMover has 10 closures that meet your criteria (defined below), then it will stop" + ] + }, + { + "cell_type": "code", + "execution_count": 15, + "metadata": { + "ExecuteTime": { + "end_time": "2020-05-04T01:42:36.225336Z", + "start_time": "2020-05-04T01:42:36.223428Z" + } + }, + "outputs": [], + "source": [ + "gk_object.set_min_solutions(10)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Even if we had set this numer at 1, a single attempt might have yielded up to 16 solutions. We always need to tell GeneralizedKIC how to pick a single solution from among the solutions. Here, we'll choose our solution by energy -- but there is an important caveat. In this example, we are sampling backbone conformations, with no consideration of side-chains, we should use a scoring function that consists primarily of backbone-only terms to pick the best solution.. Let's set up a backbone-only scoring function using weights from the ref2015 scoring function." + ] + }, + { + "cell_type": "code", + "execution_count": 16, + "metadata": { + "ExecuteTime": { + "end_time": "2020-05-04T01:42:36.231717Z", + "start_time": "2020-05-04T01:42:36.226760Z" + } + }, + "outputs": [], + "source": [ + "from pyrosetta import ScoreFunction\n", + "\n", + "def get_bb_only_sfxn():\n", + " scorefxn = ScoreFunction()\n", + " scorefxn.set_weight(pyrosetta.rosetta.core.scoring.fa_atr, 1) # full-atom attractive score\n", + " scorefxn.set_weight(pyrosetta.rosetta.core.scoring.fa_rep, 0.55) # full-atom repulsive score\n", + " scorefxn.set_weight(pyrosetta.rosetta.core.scoring.hbond_sr_bb, 1) # short-range hbonding\n", + " scorefxn.set_weight(pyrosetta.rosetta.core.scoring.hbond_lr_bb, 1) # long-range hbonding\n", + " scorefxn.set_weight(pyrosetta.rosetta.core.scoring.rama_prepro, 0.45) # ramachandran score\n", + " scorefxn.set_weight(pyrosetta.rosetta.core.scoring.omega, 0.4) # omega torsion score\n", + " scorefxn.set_weight(pyrosetta.rosetta.core.scoring.p_aa_pp, 0.625)\n", + " return scorefxn\n", + "\n", + "##Grab BB Only SFXN \n", + "bb_only_sfxn = get_bb_only_sfxn()\n", + "\n", + "##Pass it to GK\n", + "gk_object.set_scorefxn(bb_only_sfxn)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Let's tell GeneralizedKIC to use this scoring function to pick a solution by adding this selector. Once we have 10 solutions, it will return the lowest energy solution defined by our score function" + ] + }, + { + "cell_type": "code", + "execution_count": 17, + "metadata": { + "ExecuteTime": { + "end_time": "2020-05-04T01:42:36.235826Z", + "start_time": "2020-05-04T01:42:36.233490Z" + } + }, + "outputs": [], + "source": [ + "gk_object.set_selector_type('lowest_energy_selector')" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Step 3: Setting GeneralizedKIC perturbers\n", + "Perturbers allow a user to alter degrees of freedom in the two segments between the pivots. They can:\n", + "\n", + "* Set a degree of freedom to a fixed value\n", + "* Perturb a degree of freedom slighly from a starting value (i.e. add a small, random value to the value of the degree of freedom)\n", + "* Fully randomize a degree of freedom\n", + "* Draw a random value for a degree of freedom from a biased distribution (e.g. drawing mainchain torsion values from the Ramachandran distribution for the relevant amino acid type)\n", + "\n", + "\n", + "Perturbers are applied in the order in which they are defined, and can override or modify the effect of previous perturbers. One could, for example, set a particular torsion value to 180, then allow small perturbations around that value, through successive application of a setting and a perturbing perturber.\n", + "\n", + "We want to use perturbers to do three things:\n", + "\n", + " - Set all mainchain omega values to 180 degrees.\n", + "\n", + " - Randomize phi and psi values for all amino acids in the loop, biased by each amino acid's Ramachandran map.\n", + " \n", + "- Set the bond length, bond angles, and torsion angle of the currently-broken bond between residues 33 and 34 to ideal values for a peptide bond.\n", + " \n", + "First lets set all omega angles to 180:" + ] + }, + { + "cell_type": "code", + "execution_count": 18, + "metadata": { + "ExecuteTime": { + "end_time": "2020-05-04T01:42:36.240965Z", + "start_time": "2020-05-04T01:42:36.237706Z" + } + }, + "outputs": [], + "source": [ + "#First lets set alll mainchain omega values to 180 degrees in our loop. We don't want to include residue after the last anchor residue as that could potentially not exist. \n", + "for res_num in loop_residues[:-1]:\n", + " gk_object.set_dihedral(res_num, res_num + 1, \"C\", \"N\", 180.1)\n", + " \n", + "###Or there is a convienience function within the class that does the same thing\n", + "gk_object.set_omega_angles()" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "ExecuteTime": { + "end_time": "2020-05-04T01:27:38.453218Z", + "start_time": "2020-05-04T01:27:38.448240Z" + } + }, + "source": [ + "Next, let's randomize phi and psi values for all amino acids in the loop, biased by each amino acid's Ramachandran map. The `randomize_backbone_by_rama_prepro` perturber can be used for biased randomization of mainchain torsions of any residue that \n", + "(a) has a Ramachandran map in the Rosetta database, and \n", + "(b) has all of its mainchain torsions within the chain tmo be sampled by GeneralizedKIC. (That is, we cannot use it for, for example, a cysteine residue involved in a disulfide bond if we are closing through the disulfide bond.)" + ] + }, + { + "cell_type": "code", + "execution_count": 19, + "metadata": { + "ExecuteTime": { + "end_time": "2020-05-04T01:42:36.245438Z", + "start_time": "2020-05-04T01:42:36.242845Z" + } + }, + "outputs": [], + "source": [ + "for res_num in loop_residues:\n", + " gk_object.randomize_backbone_by_rama_prepro(res_num)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Finally, we want to let GK know about the broken bond we set between our poses which exists between residue 33 and 34 (the anchor residue and the last residue in our loop definition). But just for fun, let's see what happens if you don't run it with the close bond tag." + ] + }, + { + "cell_type": "code", + "execution_count": 20, + "metadata": { + "ExecuteTime": { + "end_time": "2020-05-04T01:42:36.330482Z", + "start_time": "2020-05-04T01:42:36.247799Z" + } + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u001b[0mprotocols.generalized_kinematic_closure.GeneralizedKIC: {0} \u001b[0m\u001b[1m[ WARNING ]\u001b[0m No filters specified for GeneralizedKIC mover.\n", + "\u001b[0mprotocols.generalized_kinematic_closure.GeneralizedKIC: {0} \u001b[0mStoring solution 1 from attempt 1.\n", + "\u001b[0mprotocols.generalized_kinematic_closure.GeneralizedKIC: {0} \u001b[0mStoring solution 2 from attempt 1.\n", + "\u001b[0mprotocols.generalized_kinematic_closure.GeneralizedKIC: {0} \u001b[0mStoring solution 3 from attempt 1.\n", + "\u001b[0mprotocols.generalized_kinematic_closure.GeneralizedKIC: {0} \u001b[0mStoring solution 4 from attempt 1.\n", + "\u001b[0mprotocols.generalized_kinematic_closure.GeneralizedKIC: {0} \u001b[0m\u001b[1m[ WARNING ]\u001b[0m No filters specified for GeneralizedKIC mover.\n", + "\u001b[0mprotocols.generalized_kinematic_closure.GeneralizedKIC: {0} \u001b[0mStoring solution 1 from attempt 3.\n", + "\u001b[0mprotocols.generalized_kinematic_closure.GeneralizedKIC: {0} \u001b[0mStoring solution 2 from attempt 3.\n", + "\u001b[0mprotocols.generalized_kinematic_closure.GeneralizedKIC: {0} \u001b[0mStoring solution 3 from attempt 3.\n", + "\u001b[0mprotocols.generalized_kinematic_closure.GeneralizedKIC: {0} \u001b[0mStoring solution 4 from attempt 3.\n", + "\u001b[0mprotocols.generalized_kinematic_closure.GeneralizedKIC: {0} \u001b[0mStoring solution 5 from attempt 3.\n", + "\u001b[0mprotocols.generalized_kinematic_closure.GeneralizedKIC: {0} \u001b[0mStoring solution 6 from attempt 3.\n", + "\u001b[0mprotocols.generalized_kinematic_closure.selector.GeneralizedKICselector: {0} \u001b[0mChoosing GeneralizedKIC solution.\n", + "\u001b[0mprotocols.generalized_kinematic_closure.GeneralizedKIC: {0} \u001b[0mClosure successful.\n" + ] + } + ], + "source": [ + "##This will grab the GK instance and apply everything we have set to our pose\n", + "gk_object.get_instance().apply(gk_input_pose)" + ] + }, + { + "cell_type": "code", + "execution_count": 21, + "metadata": { + "ExecuteTime": { + "end_time": "2020-05-04T01:42:36.607944Z", + "start_time": "2020-05-04T01:42:36.332547Z" + } + }, + "outputs": [ + { + "data": { + "application/3dmoljs_load.v0": "
\n

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol

\n
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You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n", + " jupyter labextension install jupyterlab_3dmol

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\n", + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "##You can see, we perturbed the loop, but we did not tell GK to close the bond\n", + "view = viewer.init(gk_input_pose, window_size=(800, 600), modules=modules).show()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Now let's actually set the close bond" + ] + }, + { + "cell_type": "code", + "execution_count": 22, + "metadata": { + "ExecuteTime": { + "end_time": "2020-05-04T01:42:36.612889Z", + "start_time": "2020-05-04T01:42:36.610081Z" + } + }, + "outputs": [], + "source": [ + "gk_object.close_normal_bond(33,34) #or gk_object.close_normal_bond(loop_residues[-2],loop_residues[-1])" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Step 4: Apply to pose\n", + "\n", + "Now that we have setup all perturbers and filters, GK knows exactly how to close this loop. We can grab the instance from the Python object, and apply it to our pose" + ] + }, + { + "cell_type": "code", + "execution_count": 23, + "metadata": { + "ExecuteTime": { + "end_time": "2020-05-04T01:42:36.701996Z", + "start_time": "2020-05-04T01:42:36.615268Z" + } + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u001b[0mprotocols.generalized_kinematic_closure.GeneralizedKIC: {0} \u001b[0m\u001b[1m[ WARNING ]\u001b[0m No filters specified for GeneralizedKIC mover.\n", + "\u001b[0mprotocols.generalized_kinematic_closure.GeneralizedKIC: {0} \u001b[0mStoring solution 1 from attempt 1.\n", + "\u001b[0mprotocols.generalized_kinematic_closure.GeneralizedKIC: {0} \u001b[0mStoring solution 2 from attempt 1.\n", + "\u001b[0mprotocols.generalized_kinematic_closure.GeneralizedKIC: {0} \u001b[0mStoring solution 3 from attempt 1.\n", + "\u001b[0mprotocols.generalized_kinematic_closure.GeneralizedKIC: {0} \u001b[0mStoring solution 4 from attempt 1.\n", + "\u001b[0mprotocols.generalized_kinematic_closure.GeneralizedKIC: {0} \u001b[0m\u001b[1m[ WARNING ]\u001b[0m No filters specified for GeneralizedKIC mover.\n", + "\u001b[0mprotocols.generalized_kinematic_closure.GeneralizedKIC: {0} \u001b[0mStoring solution 1 from attempt 2.\n", + "\u001b[0mprotocols.generalized_kinematic_closure.GeneralizedKIC: {0} \u001b[0mStoring solution 2 from attempt 2.\n", + "\u001b[0mprotocols.generalized_kinematic_closure.GeneralizedKIC: {0} \u001b[0m\u001b[1m[ WARNING ]\u001b[0m No filters specified for GeneralizedKIC mover.\n", + "\u001b[0mprotocols.generalized_kinematic_closure.GeneralizedKIC: {0} \u001b[0mStoring solution 1 from attempt 3.\n", + "\u001b[0mprotocols.generalized_kinematic_closure.GeneralizedKIC: {0} \u001b[0mStoring solution 2 from attempt 3.\n", + "\u001b[0mprotocols.generalized_kinematic_closure.GeneralizedKIC: {0} \u001b[0mStoring solution 3 from attempt 3.\n", + "\u001b[0mprotocols.generalized_kinematic_closure.GeneralizedKIC: {0} \u001b[0mStoring solution 4 from attempt 3.\n", + "\u001b[0mprotocols.generalized_kinematic_closure.selector.GeneralizedKICselector: {0} \u001b[0mChoosing GeneralizedKIC solution.\n", + "\u001b[0mprotocols.generalized_kinematic_closure.GeneralizedKIC: {0} \u001b[0mClosure successful.\n" + ] + } + ], + "source": [ + "gk_object.get_instance().apply(gk_input_pose)" + ] + }, + { + "cell_type": "code", + "execution_count": 24, + "metadata": { + "ExecuteTime": { + "end_time": "2020-05-04T01:42:36.974212Z", + "start_time": "2020-05-04T01:42:36.703961Z" + } + }, + "outputs": [ + { + "data": { + "application/3dmoljs_load.v0": "
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You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol

\n
\n", + "text/html": [ + "
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You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n", + " jupyter labextension install jupyterlab_3dmol

\n", + "
\n", + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "\n", + "view = viewer.init(gk_input_pose, window_size=(800, 600), modules=modules).show()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "You can see that GK has succefully closed our loop" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Step 5: Filtering solutions to discard bad geometry\n", + "There are a number of possible problems with the solutions produced. First, although the residues within each segment are being sampled in a biased manner based on their respective Ramachandran maps, the pivot residues have values assigned to them by the solver, which may put them in awkward regions of Ramachandran space. We want to filter out solutions with poor pivot Ramachandran energies. \n", + "\n", + "Second, we don't want loop solutions with clashing geometry, so we want some sort of bump check to be applied before accepting a solution. \n", + "\n", + "And third, we may want to impose some prior knowledge insofar as we expect the first and last residues of the loop, which are coming off of helices, to be in the alpha-helical bin (\"A\") of Ramachandran space.\n", + "\n", + "GeneralizedKIC filters are applied rapidly to all solutions produced by the KIC solver before the solutions are used to build computationally-expensive Pose geometry. They are therefore a good way to cheaply and efficiently discard bad solutions. Note that, unlike Rosetta's filters, the GeneralizedKIC filters operate on a set of loop degree-of-freedom values, not on a full Pose.\n", + "\n", + ">Let us first require that solutions have residues 28 ad 34 in the alpha-helical region of Ramachandran space. For this, we use a backbone_bin GeneralizedKIC filter: The \"ABBA\" bin parameters file, located in the Rosetta database, defines Ramachandran bins for the alpha-helical region (\"A\"), the beta-sheet region (\"B\"), and the mirror-image regions that can be accessed by D-amino acids (\"Aprime\" and \"Bprime\", respectively)." + ] + }, + { + "cell_type": "code", + "execution_count": 25, + "metadata": { + "ExecuteTime": { + "end_time": "2020-05-04T01:42:37.326881Z", + "start_time": "2020-05-04T01:42:36.976320Z" + } + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u001b[0mprotocols.generalized_kinematic_closure.filter.GeneralizedKICfilter: {0} \u001b[0mCreating BinTransitionCalculator.\n", + "\u001b[0mprotocols.generalized_kinematic_closure.filter.GeneralizedKICfilter: {0} \u001b[0mLoading bin_params file ABBA.\n", + "\u001b[0mbasic.io.database: {0} \u001b[0mDatabase file opened: protocol_data/generalizedKIC/bin_params/ABBA.bin_params\n", + "\u001b[0mcore.scoring.bin_transitions.BinTransitionCalculator: {0} \u001b[0mOpened file protocol_data/generalizedKIC/bin_params/ABBA.bin_params for read.\n", + "\u001b[0mcore.scoring.ramachandran: {0} \u001b[0mshapovalov_lib::shap_rama_smooth_level of 4( aka highest_smooth ) got activated.\n", + "\u001b[0mbasic.io.database: {0} \u001b[0mDatabase file opened: scoring/score_functions/rama/shapovalov/kappa25/all.ramaProb\n", + "\u001b[0mbasic.io.database: {0} \u001b[0mDatabase file opened: scoring/score_functions/rama/flat/avg_L_rama.dat\n", + "\u001b[0mcore.scoring.ramachandran: {0} \u001b[0mReading custom Ramachandran table from scoring/score_functions/rama/flat/avg_L_rama.dat.\n", + "\u001b[0mbasic.io.database: {0} \u001b[0mDatabase file opened: scoring/score_functions/rama/flat/sym_all_rama.dat\n", + "\u001b[0mcore.scoring.ramachandran: {0} \u001b[0mReading custom Ramachandran table from scoring/score_functions/rama/flat/sym_all_rama.dat.\n", + "\u001b[0mbasic.io.database: {0} \u001b[0mDatabase file opened: scoring/score_functions/rama/flat/sym_G_rama.dat\n", + "\u001b[0mcore.scoring.ramachandran: {0} \u001b[0mReading custom Ramachandran table from scoring/score_functions/rama/flat/sym_G_rama.dat.\n", + "\u001b[0mbasic.io.database: {0} \u001b[0mDatabase file opened: scoring/score_functions/rama/flat/sym_P_rama.dat\n", + "\u001b[0mcore.scoring.ramachandran: {0} \u001b[0mReading custom Ramachandran table from scoring/score_functions/rama/flat/sym_P_rama.dat.\n", + "\u001b[0mbasic.io.database: {0} \u001b[0mDatabase file opened: scoring/score_functions/rama/flat/avg_L_rama_str.dat\n", + "\u001b[0mcore.scoring.ramachandran: {0} \u001b[0mReading custom Ramachandran table from scoring/score_functions/rama/flat/avg_L_rama_str.dat.\n", + "\u001b[0mbasic.io.database: {0} \u001b[0mDatabase file opened: scoring/score_functions/rama/flat/sym_all_rama_str.dat\n", + "\u001b[0mcore.scoring.ramachandran: {0} \u001b[0mReading custom Ramachandran table from scoring/score_functions/rama/flat/sym_all_rama_str.dat.\n", + "\u001b[0mbasic.io.database: {0} \u001b[0mDatabase file opened: scoring/score_functions/rama/flat/sym_G_rama_str.dat\n", + "\u001b[0mcore.scoring.ramachandran: {0} \u001b[0mReading custom Ramachandran table from scoring/score_functions/rama/flat/sym_G_rama_str.dat.\n", + "\u001b[0mbasic.io.database: {0} \u001b[0mDatabase file opened: scoring/score_functions/rama/flat/sym_P_rama_str.dat\n", + "\u001b[0mcore.scoring.ramachandran: {0} \u001b[0mReading custom Ramachandran table from scoring/score_functions/rama/flat/sym_P_rama_str.dat.\n", + "\u001b[0mcore.scoring.bin_transitions.BinTransitionCalculator: {0} \u001b[0mFinished read of protocol_data/generalizedKIC/bin_params/ABBA.bin_params.\n", + "\u001b[0mprotocols.generalized_kinematic_closure.filter.GeneralizedKICfilter: {0} \u001b[0mCreating BinTransitionCalculator.\n", + "\u001b[0mprotocols.generalized_kinematic_closure.filter.GeneralizedKICfilter: {0} \u001b[0mLoading bin_params file ABBA.\n", + "\u001b[0mbasic.io.database: {0} \u001b[0mDatabase file opened: protocol_data/generalizedKIC/bin_params/ABBA.bin_params\n", + "\u001b[0mcore.scoring.bin_transitions.BinTransitionCalculator: {0} \u001b[0mOpened file protocol_data/generalizedKIC/bin_params/ABBA.bin_params for read.\n", + "\u001b[0mcore.scoring.bin_transitions.BinTransitionCalculator: {0} \u001b[0mFinished read of protocol_data/generalizedKIC/bin_params/ABBA.bin_params.\n" + ] + } + ], + "source": [ + "##The first residue in our loop definition will be confiend to alpha-helical rama space\n", + "gk_object.set_filter_backbone_bin(loop_residues[0],'A',bin='ABBA')\n", + "\n", + "##The last residue in our loop definition will be confiend to alpha-helical rama space\n", + "gk_object.set_filter_backbone_bin(loop_residues[-1],'A',bin='ABBA')" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Loop bump check\n", + "Next we'll add a simple bump check filter (loop_bump_check) to discard solutions with clashing mainchain geometry. Note that this does not check sidechain geometry; it only operates on the heavyatoms of the loop to be closed " + ] + }, + { + "cell_type": "code", + "execution_count": 26, + "metadata": { + "ExecuteTime": { + "end_time": "2020-05-04T01:42:37.331583Z", + "start_time": "2020-05-04T01:42:37.329026Z" + } + }, + "outputs": [], + "source": [ + "gk_object.set_filter_loop_bump_check()" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "ExecuteTime": { + "end_time": "2020-05-04T01:36:21.585570Z", + "start_time": "2020-05-04T01:36:21.581854Z" + } + }, + "source": [ + "### Set rama prepro \n", + "And finally, we'll add a rama_prepro_check filter to discard solutions in which pivot atoms are in energetically-unfavourable regions of Ramachandran space, i.e their rama energy term is high:" + ] + }, + { + "cell_type": "code", + "execution_count": 27, + "metadata": { + "ExecuteTime": { + "end_time": "2020-05-04T01:42:37.336926Z", + "start_time": "2020-05-04T01:42:37.333929Z" + } + }, + "outputs": [], + "source": [ + "for r in gk_object.pivot_residues:\n", + " gk_object.set_filter_rama_prepro(r,cutoff=0.5)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Step 6 Apply Perturbers and Filters and run GK" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "ExecuteTime": { + "start_time": "2020-05-04T01:42:26.047Z" + } + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u001b[0mprotocols.generalized_kinematic_closure.GeneralizedKIC: {0} \u001b[0mStoring solution 1 from attempt 293.\n" + ] + } + ], + "source": [ + "##Grab GK instance\n", + "gk_instance = gk_object.get_instance()\n", + "\n", + "##apply it to the pose\n", + "gk_instance.apply(gk_input_pose)" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "ExecuteTime": { + "end_time": "2020-05-04T01:38:24.763595Z", + "start_time": "2020-05-04T01:38:24.761596Z" + } + }, + "source": [ + "Notice that with filters applied, it takes many more attempts to get a succesful closure that meets our criteria of a \"good\" loop. We can up the sampling by setting min solutions from 10 to a higher number." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "ExecuteTime": { + "start_time": "2020-05-04T01:42:26.049Z" + } + }, + "outputs": [], + "source": [ + "##The Input pose with no loop, the reference pose we are trying to recreate and the GK pose\n", + "poses = [input_pose_no_loop, input_pose, gk_input_pose]\n", + "view = viewer.init(poses) + viewer.setStyle()\n", + "view()\n" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.6.8" + }, + "toc": { + "base_numbering": 1, + "nav_menu": {}, + "number_sections": true, + "sideBar": true, + "skip_h1_title": false, + "title_cell": "Table of Contents", + "title_sidebar": "Contents", + "toc_cell": false, + "toc_position": { + "height": "calc(100% - 180px)", + "left": "10px", + "top": "150px", + "width": "186.391px" + }, + "toc_section_display": true, + "toc_window_display": true + } + }, + "nbformat": 4, + "nbformat_minor": 4 +} diff --git a/notebooks/Media/fold-tree1.png b/notebooks/Media/fold-tree1.png new file mode 100644 index 0000000..2a65d22 Binary files /dev/null and b/notebooks/Media/fold-tree1.png differ diff --git a/notebooks/additional_scripts/GenKic.py b/notebooks/additional_scripts/GenKic.py new file mode 100644 index 0000000..3289cea --- /dev/null +++ b/notebooks/additional_scripts/GenKic.py @@ -0,0 +1,469 @@ +from pyrosetta.rosetta.protocols.generalized_kinematic_closure import GeneralizedKIC +from pyrosetta import create_score_function +from pyrosetta.rosetta.utility import vector1_core_id_NamedAtomID +from pyrosetta.rosetta.core.id import NamedAtomID + + +class GenKic: + def __init__(self, loop_residues): + """VK Mulligans insanely customizable GenKic algorithm adapted to PyRosetta + + Arguments: + loop_residues {list} -- list of pose residues that will be rebuilt in the GenKic Protocol + + it is imperative that you read V. Mulligan tutorials to have any idea what the hell is going on. Currently this is behind + the RosettaCommons Firwall + https://github.com/RosettaCommons/demos/blob/master/tutorials/GeneralizedKIC/generalized_kinematic_closure_1.md + + """ + # Make an Instance + self.gk_instance = GeneralizedKIC() + + # Pose Numbering of residues to consider in the GK. Can be a loop or the entire structure + self.loop_residues = loop_residues + for res_num in self.loop_residues: + self.gk_instance.add_loop_residue(res_num) + + # The residues to pivot around GK. These of scourse can be reset, but you should use the defaults + self.pivot_residues = [ + self.loop_residues[0], + self.loop_residues[int(len(self.loop_residues) / 2)], + self.loop_residues[-1], + ] + + # Here are some basics we can set in the constructor but also have the option to set somewhere else + self.closure_attempts = 100000 + self.min_solutions = 1 + self.scorefxn = create_score_function("ref2015") + + self.selector = "" + # # Defaults + # # 1. Make sure PIVOT atoms obey rama space + # self.filter_pivot = True + + # # 2. Make the loop not bump into itself, i'm not sure why it would ever be off + # self.filter_loop_bump = True + + """ Setters that have a Default """ + + def set_loop_residues(self, loops): + """set_loop_residues Sets Loop Residues that are being considerd in GK + + Arguments: + loops {list} -- List of pose residues to consider + """ + self.loop_residues = loop_residues + for res_num in self.loop_residues: + self.gk_instance.add_loop_residue(res_num) + + def set_pivot_residues(self, p_residues): + """set_pivot_residues resets the pivot residues + + Arguments: + p_residues {list} -- List of three pivot residues which have to be in the loop to be considerd + """ + + self.pivot_residues = p_residues + assert len(self.pivot_residues) == 3 + + def get_pivot_residues(self): + return self.pivot_residues + + def set_closure_attempts(self, closure_attempts): + """set_closure_attempts How many times should we attempt gen kic + + Arguments: + closure_attempts {int} + """ + self.closure_attempts = closure_attempts + + def set_min_solutions(self, count): + """set_min_solutions GenKic will stop trying after this many successful closures + + Arguments: + count {int} + """ + self.min_solutions = count + + def set_scorefxn(self, s): + """set_scorefxn set an alternative scorefunciton, defaults to ref2015 + + Arguments: + s {pyrosetta.scorefunction} -- A scorefunction object + """ + self.scorefxn = s + + def set_filter_pivot(self, b): + """set_filter_pivot Turn off the automatic filter that checks your pivot residues to make sure + they don't violate rama space + + Arguments: + b {bool} -- Turn on/off filter pivot + """ + + self.filter_pivot = b + + def set_selector_type(self,s): + if s not in self.get_gk_selectors(): + raise Exception('{} not in {}'.format(self.get_gk_selectors())) + else: + self.selector = s + + def get_gk_selectors(self): + return [ + "no_selector", + "random_selector", + "lowest_energy_selector", + "boltzmann_energy_selector", + "lowest_rmsd_selector", + "lowest_delta_torsion_selector", + ] + + def get_gk_perturbors(self): + return [ + "set_dihedral", + "set_bondangle", + "set_bondlength", + "set_backbone_bin", + "randomize_dihedral", + "randomize_alpha_backbone_by_rama", + "randomize_backbone_by_rama_prepro", + "randomize_backbone_by_bins", + "perturb_dihedral", + "perturb_dihedral_bbg", + "perturb_backbone_by_bins", + # "copy_backbone_dihedrals", + # "mirror_backbone_dihedrals", + # "sample_cis_peptide_bond", + ] + + def get_gk_filters(self): + return ["loop_bump_check", + "atom_pair_distance", + "backbone_bin", + "alpha_aa_rama_check", + "rama_prepro_check"] + + """Perturbers""" + + def set_dihedral(self, r1, r2, a1, a2, d): + """set_dihedral [summary] + + Arguments: + r1 {[type]} -- [description] + r2 {[type]} -- [description] + a1 {[type]} -- [description] + a2 {[type]} -- [description] + d {[type]} -- [description] + """ + #print("Setting Dihedrals") + self.gk_instance.add_perturber("set_dihedral") + atomset = vector1_core_id_NamedAtomID() + atomset.append(NamedAtomID(a1, r1)) + atomset.append(NamedAtomID(a2, r2)) + self.gk_instance.add_atomset_to_perturber_atomset_list(atomset) + self.gk_instance.add_value_to_perturber_value_list(d) + + def set_bondangle(self, r1, r2, a1, a2, d): + """set_bondangle [summary] + + Arguments: + r1 {[type]} -- [description] + r2 {[type]} -- [description] + a1 {[type]} -- [description] + a2 {[type]} -- [description] + d {[type]} -- [description] + """ + print("Setting Bond angle") + self.gk_instance.add_perturber("set_bondangle") + atomset = vector1_core_id_NamedAtomID() + atomset.append(NamedAtomID(a1, r1)) + atomset.append(NamedAtomID(a2, r2)) + self.gk_instance.add_atomset_to_perturber_atomset_list(atomset) + self.gk_instance.add_value_to_perturber_value_list(d) + + def set_bondlength(self, r1, r2, a1, a2, d): + """set_bondlength [summary] + + Arguments: + r1 {[type]} -- [description] + r2 {[type]} -- [description] + a1 {[type]} -- [description] + a2 {[type]} -- [description] + d {[type]} -- [description] + """ + print("Setting Bond Lengths") + self.gk_instance.add_perturber("set_bondlength") + atomset = vector1_core_id_NamedAtomID() + atomset.append(NamedAtomID(a1, r1)) + atomset.append(NamedAtomID(a2, r2)) + self.gk_instance.add_atomset_to_perturber_atomset_list(atomset) + self.gk_instance.add_value_to_perturber_value_list(d) + + def set_backbone_bin(self, r, b, bin="ABEGO"): + """set_backbonebin [summary] + + Arguments: + r {[type]} -- [description] + b {[type]} -- [description] + + Keyword Arguments: + bin {str} -- [description] (default: {'ABEGO'}) + + From VK: + + Randomly select mainchain torsions from within a mainchain torsion bin (effect="set_backbone_bin") + This perturber takes a user-specified bin and bin transitions probability file, and randomly chooses + mainchain torsions for specified residues from within that bin. + The perturber has two additional input options: a bin transitions probability file + """ + + self.gk_instance.add_perturber("set_backbone_bin") + self.gk_instance.add_residue_to_perturber_residue_list(r) + self.gk_instance.load_perturber_bin_params(bin) + self.gk_instance.set_perturber_bin(b) + + def randomize_dihedral(self, r1, r2, a1, a2): + """randomize_dihedral + This perturber assigns each specified dihedral angle a uniformly-distributed + random value between -180 degrees and 180 degrees. The value from the input structure is discarded. + Dihedral angles are specified with AddAtoms blocks, and are defined by either two or four atoms. + + Arguments: + r1 {[type]} -- [description] + r2 {[type]} -- [description] + a1 {[type]} -- [description] + a2 {[type]} -- [description] + """ + + self.gk_instance.add_perturber("randomize_dihedral") + atomset = vector1_core_id_NamedAtomID() + atomset.append(NamedAtomID(a1, r1)) + atomset.append(NamedAtomID(a2, r2)) + self.gk_instance.add_atomset_to_perturber_atomset_list(atomset) + + def randomize_alpha_backbone_by_rama(self, r, custom_rama_table=""): + """randomize_dihedral + This perturber operates on residues specified with AddResidue blocks. + It randomizes backbone phi and psi angles biased by each residue's preferred regions within the Ramachandran plot. + It works on alpha-L and alpha-D amino acids. At least one of the backbone dihedral angles must be part of the chain to be closed. + ptionally, the user may specify a custom Ramachandran plot for sampling using the custom_rama_table= option within the AddPerturber block. + Currently-supported custom Ramachandran plots include: + flat_l_aa_ramatable, flat_d_aa_ramatable, flat_symm_dl_aa_ramatable, flat_symm_gly_ramatable, + flat_symm_pro_ramatable, flat_l_aa_ramatable_stringent, flat_d_aa_ramatable_stringent, flat_symm_dl_aa_ramatable_stringent, + flat_symm_gly_ramatable_stringent, and flat_symm_pro_ramatable_stringent. + + Arguments: + r1 {[type]} -- [description] + r2 {[type]} -- [description] + a1 {[type]} -- [description] + a2 {[type]} -- [description] + """ + + self.gk_instance.add_perturber("randomize_alpha_backbone_by_rama") + self.gk_instance.add_residue_to_perturber_residue_list(r) + if custom_rama_table: + self.gk_instance.set_perturber_custom_rama_table(custom_rama_table) + + def randomize_backbone_by_rama_prepro(self, r): + """randomize_alpha_backbone_by_ramsa + Randomize backbone dihedral angles, biased by the new Ramachandran plots that the rama_prepro energy term uses. + This perturber operates on residues specified with AddResidue blocks. Like the randomize_alpha_backbone_by_rama perturber, + it randomizes mainchain torsion angles biased by Ramachandran maps in the database. However, it has several advantages over + randomize_alpha_backbone_by_rama. First, it is not limited to canonical alpha-amion acids, but can work with any polymer type for which Ramachandran maps are available. Second, it works with residue types with any number of rotatable mainchain torsions (i.e. it is not limited to two-dimensional Ramachandran maps). Third, it uses a different Ramachandran map at positions preceding N-substitued positions + (L-proline, D-proline, N-methylated amino acids, peptoids, etc.), better capturing the steric effects of the next residue's N-substitution on conformation. + Arguments: + r {[type]} -- [description] + """ + self.gk_instance.add_perturber("randomize_backbone_by_rama_prepro") + self.gk_instance.add_residue_to_perturber_residue_list(r) + + def randomize_backbone_by_bins(self, r_stretch, bin="ABEGO"): + """ + randomize_backbone_by_bins Randomize mainchain torsions based on torsion bin transition probabilities (effect="randomize_backbone_by_bins") + This perturber will take a contiguous stretch of heteropolymer backbone and randomize it in a biased manner, based on the relative probabilities + of transitioning from one torsion bin to another. + """ + self.gk_instance.add_perturber("randomize_backbone_by_bins") + for r in r_stretch: + self.gk_instance.add_residue_to_perturber_residue_list(r) + self.gk_instance.load_perturber_bin_params(bin) + + def perturb_dihedral(self, r1, r2, a1, a2, d): + """perturb_dihedral This perturber adds a small, Gaussian-distributed value to each dihedral value specified. + Backbone dihedral values are specified using AddAtoms blocks, with two or four atoms listed in each. At least one AddValue block is required, + with the value specifying the width of the Gaussian (in degrees). If more than one AddValue block is specified, one must be listed for each AddAtoms block; + this permits different perturbation sizes for different dihedral angles. + Unlike the randomize_dihedral perturber, the input dihedral values are preserved by this perturber, with a small random value added or subtracted to each. + + Arguments: + r1 {[type]} -- [description] + r2 {[type]} -- [description] + a1 {[type]} -- [description] + a2 {[type]} -- [description] + """ + self.gk_instance.add_perturber("perturb_dihedral") + atomset = vector1_core_id_NamedAtomID() + atomset.append(NamedAtomID(a1, r1)) + atomset.append(NamedAtomID(a2, r2)) + self.gk_instance.add_atomset_to_perturber_atomset_list(atomset) + self.gk_instance.add_value_to_perturber_value_list(d) + + def perturb_dihedral_bbg(self, r): + """perturb_dihedral_bbg This perturber uses the backbone Gaussian mover to perturb the loop. + The backbone Gaussian mover introduces larger backbone motions, then uses some rapid minimization to + minimize the distance that the last residue moves. This results in a large perturbation to the middle of the loop, + and a small gap that GeneralizedKIC must subsequently close. Residues are specified with AddResidue tags; no values are required. + + Arguments: + r {[type]} -- [description] + """ + self.gk_instance.add_perturber("perturb_dihedral") + self.gk_instance.add_residue_to_perturber_residue_list(r) + + def perturb_backbone_by_bins(self, r_stretch, bin="ABEGO", iteration=1, switch=False): + self.gk_instance.add_perturber("perturb_backbone_by_bins") + self.gk_instance.set_perturber_iterations(iteration) + self.gk_instance.load_perturber_bin_params(bin) + self.gk_instance.set_perturber_must_switch_bins(switch) + + """Filters""" + def set_filter_loop_bump_check(self): + """set_loop_bump_check + This applies a very simple, low-stringency bump check to each solution found, discarding solutions with obvious clashes. + The check is done in two steps. First, every atom in the chain of atoms to be closed is checked against every other + (with clashes between atoms in the same or adjacent residues ignored). Second, every atom in the chain of atoms to be closed + is checked against every mainchain atom (and, in the case of alpha- and beta-amino acids, beta carbon atoms) in every residue that is + not in the loop to be closed. which is not directly connected to the loop to be closed, + and which is not a tail residue. Note that tail residues are never checked for clashes. This filter takes no parameters, and has no shorthand. + """ + self.gk_instance.add_filter("loop_bump_check") + + def set_filter_atom_pair_distance(self, r1, r2, a1, a2, d, gt=False): + """set_atom_pair_distanceAtom pair distance (type="atom_pair_distance") + This discards any solution in which two specified atoms are not within a distance threshold specified + with a Real parameter called distance. The atoms are specified with two string parameters called atom1 and atom2, + and two integer-valued parameters called res1 and res2. If a Boolean parameter called greater_than is set to true, + this filter will discard any solution in which the two specified atoms are not separated by at least the distance specified. + Because this filter takes several parameters, a shorthand exists (see below). + + Arguments: + r1 {[type]} -- [description] + r2 {[type]} -- [description] + a1 {[type]} -- [description] + a2 {[type]} -- [description] + d {[type]} -- [description] + + Keyword Arguments: + gt {bool} -- [description] (default: {False}) + """ + self.gk_instance.add_filter("atom_pair_distance") + self.gk_instance.add_filter_parameter("atom1", a1) + self.gk_instance.add_filter_parameter("atom2", a2) + self.gk_instance.add_filter_parameter("res1", r1) + self.gk_instance.add_filter_parameter("res2", r2) + self.gk_instance.add_filter_parameter("distance", d) + if gt: + self.gk_instance.add_filter_parameter("greater_than", True) + + def set_filter_backbone_bin(self, r, b, bin='ABEGO'): + """set_filter_backbone_bin Residue mainchain torsion bin (type="backbone_bin") + This filter checks that a given residue's mainchain torsion values lie within a desired mainchain torsion bin. This filter takes three additional parameters: a residue number (residue=(&int)), a bin transition probabilities file (bin_params_file=(&string "ABBA.bin_params")), and a bin name (bin=(&string)). + + Arguments: + r {[type]} -- [description] + b {[type]} -- [description] + + Keyword Arguments: + bin {str} -- [description] (default: {'ABEGO'}) + """ + self.gk_instance.add_filter("backbone_bin") + self.gk_instance.set_filter_resnum(r) + self.gk_instance.load_filter_bin_params(bin) + self.gk_instance.set_filter_bin(b) + + def set_filter_alpha_aa_rama_check(self, r): + """set_filter_alpha_aa_rama_check [summary] + + Arguments: + r {[type]} -- [description] + """ + self.gk_instance.add_filter("alpha_aa_rama_check") + self.gk_instance.set_filter_resnum(r) + + def set_filter_rama_prepro(self, r, cutoff=1.0): + """set_filter_rama_prepro This filter checks that the rama_prepro energy of a given polymeric residue is below a set threshold. The rama_prepro energy is a mainchain torsion score similar to the older rama energy, albeit with several advantages. First, it can be defined for arbitrary polymeric residue types, and not just for canonical alpha-amino acids. Second, it is not limited to residue types with two mainchain torsions (e.g. alpha-amino acids), but can be applied to arbitrary residue types (beta-amino acids, gamma-amino acids, etc.), provided that N-dimensional Ramachandran tables exist for them. Third, a different Ramachandran map is used for a given residue type appearing before a proline residue (or other N-substituted residue type) in lindear sequence, allowing the effects on conformational preferences ofthe N-substitution to be taken into account. This filter also uses the rama_cutoff_energy option to specify the filtering threshold. + + Arguments: + r {[type]} -- [description] + + Keyword Arguments: + cutoff {float} -- [description] (default: {1.0}) + """ + self.gk_instance.add_filter("rama_prepro_check") + self.gk_instance.set_filter_resnum(r) + self.gk_instance.set_filter_rama_cutoff_energy(cutoff) + + """Conveincince Functions""" + + def set_omega_angles(self, omega_value=180): + """set_omega_angles [summary] + + Keyword Arguments: + omega_value {int} -- [description] (default: {180}) + """ + for res_num in self.loop_residues[:-1]: + self.set_dihedral(res_num, res_num + 1, "C", "N", omega_value) + + def close_normal_bond(self, r1, r2): + self.gk_instance.close_bond( + r1, + "C", + r2, + "N", + r1, + "CA", + r2, + "CA", + 1.32829, # ideal bond length + 116.2, # ideal bond angle 1 N-C-CA + 121.7, # ideal bond angle 2 CA-N-C + 180.0, + False, + False, + ) + + def perturb_dihedra_by_res(self, r, d): + # PHI + # C(-1)-N-Cα-C + self.perturb_dihedral(r, r, 'N', 'CA', d) + self.perturb_dihedral(r, r, 'CA', 'C', d) + + def get_instance(self): + """Get the instance back with everything set""" + # Selector + if self.selector: + self.gk_instance.set_selector_type(self.selector) + + else: + return self.get_gk_selectors() + + # Set closure attempts + self.gk_instance.set_closure_attempts(self.closure_attempts) + + # Set N solutions + self.gk_instance.set_min_solution_count(self.min_solutions) + + # Set selector scorefunction + self.gk_instance.set_selector_scorefunction(self.scorefxn) + + # ADD PIVOT ATOMS + self.gk_instance.set_pivot_atoms( + self.pivot_residues[0], + "CA", + self.pivot_residues[1], + "CA", + self.pivot_residues[2], + "CA", + ) + return self.gk_instance diff --git a/notebooks/inputs/2ND2_state1_glyonly.pdb b/notebooks/inputs/2ND2_state1_glyonly.pdb new file mode 100644 index 0000000..369ae59 --- /dev/null +++ b/notebooks/inputs/2ND2_state1_glyonly.pdb @@ -0,0 +1,309 @@ +ATOM 1 N GLY A 1 -5.069 6.358 13.089 1.00 0.00 N +ATOM 2 CA GLY A 1 -5.896 6.272 11.856 1.00 0.00 C +ATOM 3 C GLY A 1 -5.657 4.913 11.159 1.00 0.00 C +ATOM 4 O GLY A 1 -4.525 4.436 11.079 1.00 0.00 O +ATOM 5 H GLY A 1 -4.188 5.866 13.125 1.00 0.00 H +ATOM 6 1HA GLY A 1 -6.949 6.387 12.115 1.00 0.00 H +ATOM 7 2HA GLY A 1 -5.639 7.093 11.187 1.00 0.00 H +ATOM 8 N GLY A 2 -6.742 4.238 10.624 1.00 0.00 N +ATOM 9 CA GLY A 2 -6.697 2.809 10.180 1.00 0.00 C +ATOM 10 C GLY A 2 -5.510 2.467 9.257 1.00 0.00 C +ATOM 11 O GLY A 2 -4.649 1.661 9.610 1.00 0.00 O +ATOM 12 H GLY A 2 -7.606 4.754 10.535 1.00 0.00 H +ATOM 13 1HA GLY A 2 -6.644 2.158 11.053 1.00 0.00 H +ATOM 14 2HA GLY A 2 -7.617 2.563 9.651 1.00 0.00 H +ATOM 15 N GLY A 3 -5.479 3.091 8.075 1.00 0.00 N +ATOM 16 CA GLY A 3 -4.433 2.860 7.077 1.00 0.00 C +ATOM 17 C GLY A 3 -4.185 4.146 6.276 1.00 0.00 C +ATOM 18 O GLY A 3 -3.733 4.099 5.132 1.00 0.00 O +ATOM 19 H GLY A 3 -6.216 3.750 7.871 1.00 0.00 H +ATOM 20 1HA GLY A 3 -3.518 2.540 7.576 1.00 0.00 H +ATOM 21 2HA GLY A 3 -4.736 2.051 6.413 1.00 0.00 H +ATOM 22 N GLY A 4 -4.485 5.309 6.886 1.00 0.00 N +ATOM 23 CA GLY A 4 -4.443 6.607 6.186 1.00 0.00 C +ATOM 24 C GLY A 4 -3.022 6.969 5.739 1.00 0.00 C +ATOM 25 O GLY A 4 -2.797 7.327 4.583 1.00 0.00 O +ATOM 26 H GLY A 4 -4.748 5.284 7.861 1.00 0.00 H +ATOM 27 1HA GLY A 4 -5.098 6.572 5.315 1.00 0.00 H +ATOM 28 2HA GLY A 4 -4.824 7.387 6.844 1.00 0.00 H +ATOM 29 N GLY A 5 -2.055 6.876 6.661 1.00 0.00 N +ATOM 30 CA GLY A 5 -0.641 7.197 6.380 1.00 0.00 C +ATOM 31 C GLY A 5 -0.109 6.319 5.227 1.00 0.00 C +ATOM 32 O GLY A 5 0.531 6.816 4.300 1.00 0.00 O +ATOM 33 H GLY A 5 -2.315 6.571 7.588 1.00 0.00 H +ATOM 34 1HA GLY A 5 -0.552 8.252 6.120 1.00 0.00 H +ATOM 35 2HA GLY A 5 -0.046 7.037 7.278 1.00 0.00 H +ATOM 36 N GLY A 6 -0.392 5.007 5.313 1.00 0.00 N +ATOM 37 CA GLY A 6 0.087 3.994 4.348 1.00 0.00 C +ATOM 38 C GLY A 6 -0.521 4.245 2.947 1.00 0.00 C +ATOM 39 O GLY A 6 0.201 4.340 1.954 1.00 0.00 O +ATOM 40 H GLY A 6 -0.967 4.713 6.089 1.00 0.00 H +ATOM 41 1HA GLY A 6 1.175 4.029 4.294 1.00 0.00 H +ATOM 42 2HA GLY A 6 -0.185 3.000 4.700 1.00 0.00 H +ATOM 43 N GLY A 7 -1.856 4.346 2.912 1.00 0.00 N +ATOM 44 CA GLY A 7 -2.660 4.422 1.678 1.00 0.00 C +ATOM 45 C GLY A 7 -2.471 5.772 0.956 1.00 0.00 C +ATOM 46 O GLY A 7 -2.529 5.844 -0.272 1.00 0.00 O +ATOM 47 H GLY A 7 -2.324 4.370 3.807 1.00 0.00 H +ATOM 48 1HA GLY A 7 -2.377 3.610 1.008 1.00 0.00 H +ATOM 49 2HA GLY A 7 -3.713 4.285 1.921 1.00 0.00 H +ATOM 50 N GLY A 8 -2.244 6.844 1.730 1.00 0.00 N +ATOM 51 CA GLY A 8 -1.917 8.167 1.165 1.00 0.00 C +ATOM 52 C GLY A 8 -0.493 8.190 0.589 1.00 0.00 C +ATOM 53 O GLY A 8 -0.194 8.961 -0.323 1.00 0.00 O +ATOM 54 H GLY A 8 -2.300 6.737 2.733 1.00 0.00 H +ATOM 55 1HA GLY A 8 -2.634 8.416 0.382 1.00 0.00 H +ATOM 56 2HA GLY A 8 -2.012 8.927 1.940 1.00 0.00 H +ATOM 57 N GLY A 9 0.407 7.335 1.123 1.00 0.00 N +ATOM 58 CA GLY A 9 1.772 7.168 0.579 1.00 0.00 C +ATOM 59 C GLY A 9 1.752 6.362 -0.726 1.00 0.00 C +ATOM 60 O GLY A 9 2.604 6.547 -1.595 1.00 0.00 O +ATOM 61 H GLY A 9 0.128 6.791 1.927 1.00 0.00 H +ATOM 62 1HA GLY A 9 2.215 8.148 0.400 1.00 0.00 H +ATOM 63 2HA GLY A 9 2.397 6.663 1.314 1.00 0.00 H +ATOM 64 N GLY A 10 0.772 5.448 -0.886 1.00 0.00 N +ATOM 65 CA GLY A 10 0.564 4.723 -2.172 1.00 0.00 C +ATOM 66 C GLY A 10 0.260 5.745 -3.293 1.00 0.00 C +ATOM 67 O GLY A 10 0.689 5.575 -4.434 1.00 0.00 O +ATOM 68 H GLY A 10 0.161 5.251 -0.106 1.00 0.00 H +ATOM 69 1HA GLY A 10 1.456 4.143 -2.411 1.00 0.00 H +ATOM 70 2HA GLY A 10 -0.258 4.017 -2.062 1.00 0.00 H +ATOM 71 N GLY A 11 -0.490 6.789 -2.895 1.00 0.00 N +ATOM 72 CA GLY A 11 -0.881 7.904 -3.762 1.00 0.00 C +ATOM 73 C GLY A 11 0.295 8.887 -3.981 1.00 0.00 C +ATOM 74 O GLY A 11 0.542 9.335 -5.101 1.00 0.00 O +ATOM 75 H GLY A 11 -0.793 6.785 -1.932 1.00 0.00 H +ATOM 76 1HA GLY A 11 -1.218 7.516 -4.724 1.00 0.00 H +ATOM 77 2HA GLY A 11 -1.722 8.433 -3.316 1.00 0.00 H +ATOM 78 N GLY A 12 1.011 9.210 -2.886 1.00 0.00 N +ATOM 79 CA GLY A 12 2.072 10.247 -2.865 1.00 0.00 C +ATOM 80 C GLY A 12 3.318 9.753 -3.635 1.00 0.00 C +ATOM 81 O GLY A 12 3.937 10.509 -4.384 1.00 0.00 O +ATOM 82 H GLY A 12 0.799 8.706 -2.037 1.00 0.00 H +ATOM 83 1HA GLY A 12 1.692 11.165 -3.313 1.00 0.00 H +ATOM 84 2HA GLY A 12 2.334 10.478 -1.833 1.00 0.00 H +ATOM 85 N GLY A 13 3.665 8.470 -3.431 1.00 0.00 N +ATOM 86 CA GLY A 13 4.810 7.820 -4.101 1.00 0.00 C +ATOM 87 C GLY A 13 4.494 7.517 -5.572 1.00 0.00 C +ATOM 88 O GLY A 13 5.397 7.292 -6.377 1.00 0.00 O +ATOM 89 H GLY A 13 3.105 7.934 -2.783 1.00 0.00 H +ATOM 90 1HA GLY A 13 5.684 8.469 -4.039 1.00 0.00 H +ATOM 91 2HA GLY A 13 5.059 6.896 -3.581 1.00 0.00 H +ATOM 92 N GLY A 14 3.190 7.515 -5.912 1.00 0.00 N +ATOM 93 CA GLY A 14 2.732 7.423 -7.297 1.00 0.00 C +ATOM 94 C GLY A 14 3.096 6.112 -7.977 1.00 0.00 C +ATOM 95 O GLY A 14 3.710 6.105 -9.044 1.00 0.00 O +ATOM 96 H GLY A 14 2.507 7.580 -5.171 1.00 0.00 H +ATOM 97 1HA GLY A 14 1.648 7.538 -7.330 1.00 0.00 H +ATOM 98 2HA GLY A 14 3.160 8.240 -7.876 1.00 0.00 H +ATOM 99 N GLY A 15 2.703 4.994 -7.334 1.00 0.00 N +ATOM 100 CA GLY A 15 2.867 3.641 -7.868 1.00 0.00 C +ATOM 101 C GLY A 15 1.749 3.353 -8.892 1.00 0.00 C +ATOM 102 O GLY A 15 0.964 4.238 -9.234 1.00 0.00 O +ATOM 103 H GLY A 15 2.271 5.117 -6.429 1.00 0.00 H +ATOM 104 1HA GLY A 15 3.848 3.551 -8.335 1.00 0.00 H +ATOM 105 2HA GLY A 15 2.833 2.921 -7.051 1.00 0.00 H +ATOM 106 N GLY A 16 1.680 2.103 -9.382 1.00 0.00 N +ATOM 107 CA GLY A 16 0.595 1.676 -10.278 1.00 0.00 C +ATOM 108 C GLY A 16 -0.769 1.764 -9.560 1.00 0.00 C +ATOM 109 O GLY A 16 -0.842 1.684 -8.334 1.00 0.00 O +ATOM 110 H GLY A 16 2.396 1.439 -9.125 1.00 0.00 H +ATOM 111 1HA GLY A 16 0.589 2.305 -11.168 1.00 0.00 H +ATOM 112 2HA GLY A 16 0.777 0.654 -10.608 1.00 0.00 H +ATOM 113 N GLY A 17 -1.843 1.929 -10.343 1.00 0.00 N +ATOM 114 CA GLY A 17 -3.231 1.948 -9.842 1.00 0.00 C +ATOM 115 C GLY A 17 -3.556 0.601 -9.185 1.00 0.00 C +ATOM 116 O GLY A 17 -4.118 0.553 -8.091 1.00 0.00 O +ATOM 117 H GLY A 17 -1.675 2.046 -11.332 1.00 0.00 H +ATOM 118 1HA GLY A 17 -3.348 2.762 -9.126 1.00 0.00 H +ATOM 119 2HA GLY A 17 -3.913 2.146 -10.668 1.00 0.00 H +ATOM 120 N GLY A 18 -3.178 -0.484 -9.899 1.00 0.00 N +ATOM 121 CA GLY A 18 -3.273 -1.865 -9.412 1.00 0.00 C +ATOM 122 C GLY A 18 -2.447 -2.055 -8.131 1.00 0.00 C +ATOM 123 O GLY A 18 -2.837 -2.803 -7.234 1.00 0.00 O +ATOM 124 H GLY A 18 -2.810 -0.313 -10.824 1.00 0.00 H +ATOM 125 1HA GLY A 18 -4.317 -2.112 -9.218 1.00 0.00 H +ATOM 126 2HA GLY A 18 -2.920 -2.548 -10.184 1.00 0.00 H +ATOM 127 N GLY A 19 -1.278 -1.364 -8.039 1.00 0.00 N +ATOM 128 CA GLY A 19 -0.395 -1.479 -6.872 1.00 0.00 C +ATOM 129 C GLY A 19 -1.137 -1.004 -5.626 1.00 0.00 C +ATOM 130 O GLY A 19 -1.176 -1.701 -4.612 1.00 0.00 O +ATOM 131 H GLY A 19 -1.012 -0.754 -8.799 1.00 0.00 H +ATOM 132 1HA GLY A 19 -0.076 -2.515 -6.758 1.00 0.00 H +ATOM 133 2HA GLY A 19 0.502 -0.883 -7.035 1.00 0.00 H +ATOM 134 N GLY A 20 -1.734 0.212 -5.718 1.00 0.00 N +ATOM 135 CA GLY A 20 -2.487 0.823 -4.607 1.00 0.00 C +ATOM 136 C GLY A 20 -3.632 -0.113 -4.185 1.00 0.00 C +ATOM 137 O GLY A 20 -3.779 -0.438 -3.007 1.00 0.00 O +ATOM 138 H GLY A 20 -1.653 0.713 -6.591 1.00 0.00 H +ATOM 139 1HA GLY A 20 -1.814 1.007 -3.769 1.00 0.00 H +ATOM 140 2HA GLY A 20 -2.879 1.789 -4.922 1.00 0.00 H +ATOM 141 N GLY A 21 -4.428 -0.526 -5.199 1.00 0.00 N +ATOM 142 CA GLY A 21 -5.637 -1.354 -5.021 1.00 0.00 C +ATOM 143 C GLY A 21 -5.322 -2.700 -4.332 1.00 0.00 C +ATOM 144 O GLY A 21 -6.159 -3.255 -3.620 1.00 0.00 O +ATOM 145 H GLY A 21 -4.161 -0.239 -6.130 1.00 0.00 H +ATOM 146 1HA GLY A 21 -6.368 -0.807 -4.425 1.00 0.00 H +ATOM 147 2HA GLY A 21 -6.093 -1.545 -5.992 1.00 0.00 H +ATOM 148 N GLY A 22 -4.100 -3.214 -4.557 1.00 0.00 N +ATOM 149 CA GLY A 22 -3.584 -4.424 -3.879 1.00 0.00 C +ATOM 150 C GLY A 22 -3.314 -4.134 -2.389 1.00 0.00 C +ATOM 151 O GLY A 22 -3.766 -4.870 -1.512 1.00 0.00 O +ATOM 152 H GLY A 22 -3.514 -2.738 -5.228 1.00 0.00 H +ATOM 153 1HA GLY A 22 -4.308 -5.233 -3.978 1.00 0.00 H +ATOM 154 2HA GLY A 22 -2.668 -4.752 -4.368 1.00 0.00 H +ATOM 155 N GLY A 23 -2.573 -3.052 -2.161 1.00 0.00 N +ATOM 156 CA GLY A 23 -1.901 -2.751 -0.893 1.00 0.00 C +ATOM 157 C GLY A 23 -2.861 -2.250 0.188 1.00 0.00 C +ATOM 158 O GLY A 23 -2.825 -2.715 1.327 1.00 0.00 O +ATOM 159 H GLY A 23 -2.481 -2.406 -2.932 1.00 0.00 H +ATOM 160 1HA GLY A 23 -1.397 -3.646 -0.527 1.00 0.00 H +ATOM 161 2HA GLY A 23 -1.134 -1.995 -1.058 1.00 0.00 H +ATOM 162 N GLY A 24 -3.728 -1.290 -0.178 1.00 0.00 N +ATOM 163 CA GLY A 24 -4.732 -0.728 0.742 1.00 0.00 C +ATOM 164 C GLY A 24 -5.761 -1.803 1.138 1.00 0.00 C +ATOM 165 O GLY A 24 -6.297 -1.785 2.246 1.00 0.00 O +ATOM 166 H GLY A 24 -3.682 -0.945 -1.126 1.00 0.00 H +ATOM 167 1HA GLY A 24 -4.234 -0.341 1.631 1.00 0.00 H +ATOM 168 2HA GLY A 24 -5.234 0.112 0.263 1.00 0.00 H +ATOM 169 N GLY A 25 -6.026 -2.742 0.206 1.00 0.00 N +ATOM 170 CA GLY A 25 -6.928 -3.893 0.416 1.00 0.00 C +ATOM 171 C GLY A 25 -6.349 -4.821 1.502 1.00 0.00 C +ATOM 172 O GLY A 25 -7.052 -5.221 2.430 1.00 0.00 O +ATOM 173 H GLY A 25 -5.568 -2.633 -0.687 1.00 0.00 H +ATOM 174 1HA GLY A 25 -7.914 -3.534 0.710 1.00 0.00 H +ATOM 175 2HA GLY A 25 -7.050 -4.435 -0.521 1.00 0.00 H +ATOM 176 N GLY A 26 -5.050 -5.147 1.355 1.00 0.00 N +ATOM 177 CA GLY A 26 -4.309 -5.992 2.313 1.00 0.00 C +ATOM 178 C GLY A 26 -4.125 -5.284 3.660 1.00 0.00 C +ATOM 179 O GLY A 26 -4.058 -5.928 4.707 1.00 0.00 O +ATOM 180 H GLY A 26 -4.570 -4.788 0.542 1.00 0.00 H +ATOM 181 1HA GLY A 26 -4.846 -6.929 2.463 1.00 0.00 H +ATOM 182 2HA GLY A 26 -3.334 -6.244 1.897 1.00 0.00 H +ATOM 183 N GLY A 27 -4.044 -3.952 3.621 1.00 0.00 N +ATOM 184 CA GLY A 27 -3.829 -3.120 4.815 1.00 0.00 C +ATOM 185 C GLY A 27 -5.080 -3.069 5.716 1.00 0.00 C +ATOM 186 O GLY A 27 -4.976 -2.891 6.930 1.00 0.00 O +ATOM 187 H GLY A 27 -4.137 -3.505 2.720 1.00 0.00 H +ATOM 188 1HA GLY A 27 -2.989 -3.514 5.387 1.00 0.00 H +ATOM 189 2HA GLY A 27 -3.563 -2.108 4.510 1.00 0.00 H +ATOM 190 N GLY A 28 -6.264 -3.229 5.097 1.00 0.00 N +ATOM 191 CA GLY A 28 -7.553 -3.255 5.816 1.00 0.00 C +ATOM 192 C GLY A 28 -7.702 -4.567 6.618 1.00 0.00 C +ATOM 193 O GLY A 28 -7.817 -4.547 7.844 1.00 0.00 O +ATOM 194 H GLY A 28 -6.259 -3.335 4.093 1.00 0.00 H +ATOM 195 1HA GLY A 28 -7.612 -2.398 6.488 1.00 0.00 H +ATOM 196 2HA GLY A 28 -8.370 -3.160 5.102 1.00 0.00 H +ATOM 197 N GLY A 29 -7.697 -5.695 5.897 1.00 0.00 N +ATOM 198 CA GLY A 29 -7.947 -7.033 6.474 1.00 0.00 C +ATOM 199 C GLY A 29 -6.709 -7.590 7.205 1.00 0.00 C +ATOM 200 O GLY A 29 -6.828 -8.218 8.257 1.00 0.00 O +ATOM 201 H GLY A 29 -7.511 -5.613 4.908 1.00 0.00 H +ATOM 202 1HA GLY A 29 -8.782 -6.978 7.173 1.00 0.00 H +ATOM 203 2HA GLY A 29 -8.236 -7.722 5.682 1.00 0.00 H +ATOM 204 N GLY A 30 -5.523 -7.351 6.634 1.00 0.00 N +ATOM 205 CA GLY A 30 -4.271 -7.910 7.151 1.00 0.00 C +ATOM 206 C GLY A 30 -3.492 -6.919 7.999 1.00 0.00 C +ATOM 207 O GLY A 30 -4.035 -5.909 8.447 1.00 0.00 O +ATOM 208 H GLY A 30 -5.497 -6.761 5.815 1.00 0.00 H +ATOM 209 1HA GLY A 30 -4.488 -8.794 7.750 1.00 0.00 H +ATOM 210 2HA GLY A 30 -3.645 -8.231 6.319 1.00 0.00 H +ATOM 211 N GLY A 31 -2.205 -7.213 8.220 1.00 0.00 N +ATOM 212 CA GLY A 31 -1.302 -6.341 8.981 1.00 0.00 C +ATOM 213 C GLY A 31 -0.770 -5.228 8.059 1.00 0.00 C +ATOM 214 O GLY A 31 -0.309 -5.495 6.949 1.00 0.00 O +ATOM 215 H GLY A 31 -1.849 -8.079 7.840 1.00 0.00 H +ATOM 216 1HA GLY A 31 -1.837 -5.914 9.829 1.00 0.00 H +ATOM 217 2HA GLY A 31 -0.480 -6.932 9.384 1.00 0.00 H +ATOM 218 N GLY A 32 -0.847 -3.976 8.548 1.00 0.00 N +ATOM 219 CA GLY A 32 -0.444 -2.788 7.786 1.00 0.00 C +ATOM 220 C GLY A 32 1.066 -2.814 7.480 1.00 0.00 C +ATOM 221 O GLY A 32 1.497 -2.416 6.398 1.00 0.00 O +ATOM 222 H GLY A 32 -1.201 -3.861 9.487 1.00 0.00 H +ATOM 223 1HA GLY A 32 -1.009 -2.744 6.855 1.00 0.00 H +ATOM 224 2HA GLY A 32 -0.690 -1.891 8.353 1.00 0.00 H +ATOM 225 N GLY A 33 1.872 -3.291 8.452 1.00 0.00 N +ATOM 226 CA GLY A 33 3.340 -3.403 8.304 1.00 0.00 C +ATOM 227 C GLY A 33 3.737 -4.303 7.110 1.00 0.00 C +ATOM 228 O GLY A 33 4.721 -4.037 6.420 1.00 0.00 O +ATOM 229 H GLY A 33 1.441 -3.583 9.318 1.00 0.00 H +ATOM 230 1HA GLY A 33 3.768 -2.410 8.164 1.00 0.00 H +ATOM 231 2HA GLY A 33 3.768 -3.811 9.219 1.00 0.00 H +ATOM 232 N GLY A 34 2.966 -5.373 6.867 1.00 0.00 N +ATOM 233 CA GLY A 34 3.207 -6.282 5.720 1.00 0.00 C +ATOM 234 C GLY A 34 2.741 -5.652 4.395 1.00 0.00 C +ATOM 235 O GLY A 34 3.334 -5.887 3.342 1.00 0.00 O +ATOM 236 H GLY A 34 2.195 -5.562 7.491 1.00 0.00 H +ATOM 237 1HA GLY A 34 4.270 -6.517 5.659 1.00 0.00 H +ATOM 238 2HA GLY A 34 2.679 -7.221 5.883 1.00 0.00 H +ATOM 239 N GLY A 35 1.668 -4.844 4.453 1.00 0.00 N +ATOM 240 CA GLY A 35 1.100 -4.170 3.266 1.00 0.00 C +ATOM 241 C GLY A 35 2.070 -3.111 2.701 1.00 0.00 C +ATOM 242 O GLY A 35 2.338 -3.079 1.500 1.00 0.00 O +ATOM 243 H GLY A 35 1.238 -4.698 5.355 1.00 0.00 H +ATOM 244 1HA GLY A 35 0.880 -4.911 2.497 1.00 0.00 H +ATOM 245 2HA GLY A 35 0.157 -3.695 3.534 1.00 0.00 H +ATOM 246 N GLY A 36 2.588 -2.248 3.591 1.00 0.00 N +ATOM 247 CA GLY A 36 3.597 -1.226 3.225 1.00 0.00 C +ATOM 248 C GLY A 36 4.925 -1.866 2.809 1.00 0.00 C +ATOM 249 O GLY A 36 5.650 -1.327 1.973 1.00 0.00 O +ATOM 250 H GLY A 36 2.271 -2.305 4.548 1.00 0.00 H +ATOM 251 1HA GLY A 36 3.216 -0.615 2.406 1.00 0.00 H +ATOM 252 2HA GLY A 36 3.764 -0.561 4.071 1.00 0.00 H +ATOM 253 N GLY A 37 5.253 -3.033 3.398 1.00 0.00 N +ATOM 254 CA GLY A 37 6.440 -3.821 3.003 1.00 0.00 C +ATOM 255 C GLY A 37 6.297 -4.268 1.535 1.00 0.00 C +ATOM 256 O GLY A 37 7.266 -4.256 0.775 1.00 0.00 O +ATOM 257 H GLY A 37 4.659 -3.377 4.139 1.00 0.00 H +ATOM 258 1HA GLY A 37 7.338 -3.217 3.133 1.00 0.00 H +ATOM 259 2HA GLY A 37 6.537 -4.686 3.658 1.00 0.00 H +ATOM 260 N GLY A 38 5.066 -4.665 1.144 1.00 0.00 N +ATOM 261 CA GLY A 38 4.758 -5.054 -0.248 1.00 0.00 C +ATOM 262 C GLY A 38 4.736 -3.813 -1.170 1.00 0.00 C +ATOM 263 O GLY A 38 4.922 -3.925 -2.382 1.00 0.00 O +ATOM 264 H GLY A 38 4.332 -4.694 1.837 1.00 0.00 H +ATOM 265 1HA GLY A 38 5.504 -5.766 -0.600 1.00 0.00 H +ATOM 266 2HA GLY A 38 3.793 -5.558 -0.280 1.00 0.00 H +ATOM 267 N GLY A 39 4.505 -2.612 -0.585 1.00 0.00 N +ATOM 268 CA GLY A 39 4.612 -1.319 -1.304 1.00 0.00 C +ATOM 269 C GLY A 39 6.075 -1.004 -1.652 1.00 0.00 C +ATOM 270 O GLY A 39 6.366 -0.451 -2.713 1.00 0.00 O +ATOM 271 H GLY A 39 4.247 -2.612 0.392 1.00 0.00 H +ATOM 272 1HA GLY A 39 4.015 -1.359 -2.215 1.00 0.00 H +ATOM 273 2HA GLY A 39 4.200 -0.523 -0.685 1.00 0.00 H +ATOM 274 N GLY A 40 6.973 -1.373 -0.728 1.00 0.00 N +ATOM 275 CA GLY A 40 8.426 -1.229 -0.906 1.00 0.00 C +ATOM 276 C GLY A 40 8.940 -2.255 -1.928 1.00 0.00 C +ATOM 277 O GLY A 40 9.898 -1.994 -2.656 1.00 0.00 O +ATOM 278 H GLY A 40 6.619 -1.769 0.131 1.00 0.00 H +ATOM 279 1HA GLY A 40 8.653 -0.217 -1.242 1.00 0.00 H +ATOM 280 2HA GLY A 40 8.925 -1.369 0.052 1.00 0.00 H +ATOM 281 N GLY A 41 8.285 -3.430 -1.969 1.00 0.00 N +ATOM 282 CA GLY A 41 8.590 -4.486 -2.968 1.00 0.00 C +ATOM 283 C GLY A 41 7.945 -4.154 -4.324 1.00 0.00 C +ATOM 284 O GLY A 41 8.420 -4.592 -5.372 1.00 0.00 O +ATOM 285 H GLY A 41 7.557 -3.592 -1.288 1.00 0.00 H +ATOM 286 1HA GLY A 41 9.670 -4.578 -3.082 1.00 0.00 H +ATOM 287 2HA GLY A 41 8.223 -5.446 -2.606 1.00 0.00 H +ATOM 288 N GLY A 42 6.855 -3.372 -4.282 1.00 0.00 N +ATOM 289 CA GLY A 42 6.114 -2.945 -5.481 1.00 0.00 C +ATOM 290 C GLY A 42 6.969 -1.983 -6.301 1.00 0.00 C +ATOM 291 O GLY A 42 7.222 -2.216 -7.483 1.00 0.00 O +ATOM 292 H GLY A 42 6.537 -3.068 -3.373 1.00 0.00 H +ATOM 293 1HA GLY A 42 5.848 -3.819 -6.075 1.00 0.00 H +ATOM 294 2HA GLY A 42 5.183 -2.466 -5.181 1.00 0.00 H +ATOM 295 N GLY A 43 7.411 -0.894 -5.650 1.00 0.00 N +ATOM 296 CA GLY A 43 8.204 0.168 -6.295 1.00 0.00 C +ATOM 297 C GLY A 43 9.530 0.381 -5.548 1.00 0.00 C +ATOM 298 O GLY A 43 10.604 0.085 -6.073 1.00 0.00 O +ATOM 299 H GLY A 43 7.182 -0.810 -4.670 1.00 0.00 H +ATOM 300 1HA GLY A 43 8.399 -0.103 -7.333 1.00 0.00 H +ATOM 301 2HA GLY A 43 7.630 1.094 -6.308 1.00 0.00 H +ATOM 302 N GLY A 44 9.452 0.899 -4.313 1.00 0.00 N +ATOM 303 CA GLY A 44 10.645 1.249 -3.502 1.00 0.00 C +ATOM 304 C GLY A 44 10.213 1.726 -2.101 1.00 0.00 C +ATOM 305 O GLY A 44 9.133 2.292 -1.933 1.00 0.00 O +ATOM 306 H GLY A 44 8.532 1.054 -3.927 1.00 0.00 H +ATOM 307 1HA GLY A 44 11.297 0.379 -3.420 1.00 0.00 H +ATOM 308 2HA GLY A 44 11.212 2.029 -4.008 1.00 0.00 H +TER diff --git a/notebooks/inputs/2ND2_state1_glyonly_loop_removed.pdb b/notebooks/inputs/2ND2_state1_glyonly_loop_removed.pdb new file mode 100644 index 0000000..6e6c2db --- /dev/null +++ b/notebooks/inputs/2ND2_state1_glyonly_loop_removed.pdb @@ -0,0 +1,274 @@ +ATOM 1 N GLY A 1 -5.069 6.358 13.089 1.00 0.00 N +ATOM 2 CA GLY A 1 -5.896 6.272 11.856 1.00 0.00 C +ATOM 3 C GLY A 1 -5.657 4.913 11.159 1.00 0.00 C +ATOM 4 O GLY A 1 -4.525 4.436 11.079 1.00 0.00 O +ATOM 5 H GLY A 1 -4.188 5.866 13.125 1.00 0.00 H +ATOM 6 1HA GLY A 1 -6.949 6.387 12.115 1.00 0.00 H +ATOM 7 2HA GLY A 1 -5.639 7.093 11.187 1.00 0.00 H +ATOM 8 N GLY A 2 -6.742 4.238 10.624 1.00 0.00 N +ATOM 9 CA GLY A 2 -6.697 2.809 10.180 1.00 0.00 C +ATOM 10 C GLY A 2 -5.510 2.467 9.257 1.00 0.00 C +ATOM 11 O GLY A 2 -4.649 1.661 9.610 1.00 0.00 O +ATOM 12 H GLY A 2 -7.606 4.754 10.535 1.00 0.00 H +ATOM 13 1HA GLY A 2 -6.644 2.158 11.053 1.00 0.00 H +ATOM 14 2HA GLY A 2 -7.617 2.563 9.651 1.00 0.00 H +ATOM 15 N GLY A 3 -5.479 3.091 8.075 1.00 0.00 N +ATOM 16 CA GLY A 3 -4.433 2.860 7.077 1.00 0.00 C +ATOM 17 C GLY A 3 -4.185 4.146 6.276 1.00 0.00 C +ATOM 18 O GLY A 3 -3.733 4.099 5.132 1.00 0.00 O +ATOM 19 H GLY A 3 -6.216 3.750 7.871 1.00 0.00 H +ATOM 20 1HA GLY A 3 -3.518 2.540 7.576 1.00 0.00 H +ATOM 21 2HA GLY A 3 -4.736 2.051 6.413 1.00 0.00 H +ATOM 22 N GLY A 4 -4.485 5.309 6.886 1.00 0.00 N +ATOM 23 CA GLY A 4 -4.443 6.607 6.186 1.00 0.00 C +ATOM 24 C GLY A 4 -3.022 6.969 5.739 1.00 0.00 C +ATOM 25 O GLY A 4 -2.797 7.327 4.583 1.00 0.00 O +ATOM 26 H GLY A 4 -4.748 5.284 7.861 1.00 0.00 H +ATOM 27 1HA GLY A 4 -5.098 6.572 5.315 1.00 0.00 H +ATOM 28 2HA GLY A 4 -4.824 7.387 6.844 1.00 0.00 H +ATOM 29 N GLY A 5 -2.055 6.876 6.661 1.00 0.00 N +ATOM 30 CA GLY A 5 -0.641 7.197 6.380 1.00 0.00 C +ATOM 31 C GLY A 5 -0.109 6.319 5.227 1.00 0.00 C +ATOM 32 O GLY A 5 0.531 6.816 4.300 1.00 0.00 O +ATOM 33 H GLY A 5 -2.315 6.571 7.588 1.00 0.00 H +ATOM 34 1HA GLY A 5 -0.552 8.252 6.120 1.00 0.00 H +ATOM 35 2HA GLY A 5 -0.046 7.037 7.278 1.00 0.00 H +ATOM 36 N GLY A 6 -0.392 5.007 5.313 1.00 0.00 N +ATOM 37 CA GLY A 6 0.087 3.994 4.348 1.00 0.00 C +ATOM 38 C GLY A 6 -0.521 4.245 2.947 1.00 0.00 C +ATOM 39 O GLY A 6 0.201 4.340 1.954 1.00 0.00 O +ATOM 40 H GLY A 6 -0.967 4.713 6.089 1.00 0.00 H +ATOM 41 1HA GLY A 6 1.175 4.029 4.294 1.00 0.00 H +ATOM 42 2HA GLY A 6 -0.185 3.000 4.700 1.00 0.00 H +ATOM 43 N GLY A 7 -1.856 4.346 2.912 1.00 0.00 N +ATOM 44 CA GLY A 7 -2.660 4.422 1.678 1.00 0.00 C +ATOM 45 C GLY A 7 -2.471 5.772 0.956 1.00 0.00 C +ATOM 46 O GLY A 7 -2.529 5.844 -0.272 1.00 0.00 O +ATOM 47 H GLY A 7 -2.324 4.370 3.807 1.00 0.00 H +ATOM 48 1HA GLY A 7 -2.377 3.610 1.008 1.00 0.00 H +ATOM 49 2HA GLY A 7 -3.713 4.285 1.921 1.00 0.00 H +ATOM 50 N GLY A 8 -2.244 6.844 1.730 1.00 0.00 N +ATOM 51 CA GLY A 8 -1.917 8.167 1.165 1.00 0.00 C +ATOM 52 C GLY A 8 -0.493 8.190 0.589 1.00 0.00 C +ATOM 53 O GLY A 8 -0.194 8.961 -0.323 1.00 0.00 O +ATOM 54 H GLY A 8 -2.300 6.737 2.733 1.00 0.00 H +ATOM 55 1HA GLY A 8 -2.634 8.416 0.382 1.00 0.00 H +ATOM 56 2HA GLY A 8 -2.012 8.927 1.940 1.00 0.00 H +ATOM 57 N GLY A 9 0.407 7.335 1.123 1.00 0.00 N +ATOM 58 CA GLY A 9 1.772 7.168 0.579 1.00 0.00 C +ATOM 59 C GLY A 9 1.752 6.362 -0.726 1.00 0.00 C +ATOM 60 O GLY A 9 2.604 6.547 -1.595 1.00 0.00 O +ATOM 61 H GLY A 9 0.128 6.791 1.927 1.00 0.00 H +ATOM 62 1HA GLY A 9 2.215 8.148 0.400 1.00 0.00 H +ATOM 63 2HA GLY A 9 2.397 6.663 1.314 1.00 0.00 H +ATOM 64 N GLY A 10 0.772 5.448 -0.886 1.00 0.00 N +ATOM 65 CA GLY A 10 0.564 4.723 -2.172 1.00 0.00 C +ATOM 66 C GLY A 10 0.260 5.745 -3.293 1.00 0.00 C +ATOM 67 O GLY A 10 0.689 5.575 -4.434 1.00 0.00 O +ATOM 68 H GLY A 10 0.161 5.251 -0.106 1.00 0.00 H +ATOM 69 1HA GLY A 10 1.456 4.143 -2.411 1.00 0.00 H +ATOM 70 2HA GLY A 10 -0.258 4.017 -2.062 1.00 0.00 H +ATOM 71 N GLY A 11 -0.490 6.789 -2.895 1.00 0.00 N +ATOM 72 CA GLY A 11 -0.881 7.904 -3.762 1.00 0.00 C +ATOM 73 C GLY A 11 0.295 8.887 -3.981 1.00 0.00 C +ATOM 74 O GLY A 11 0.542 9.335 -5.101 1.00 0.00 O +ATOM 75 H GLY A 11 -0.793 6.785 -1.932 1.00 0.00 H +ATOM 76 1HA GLY A 11 -1.218 7.516 -4.724 1.00 0.00 H +ATOM 77 2HA GLY A 11 -1.722 8.433 -3.316 1.00 0.00 H +ATOM 78 N GLY A 12 1.011 9.210 -2.886 1.00 0.00 N +ATOM 79 CA GLY A 12 2.072 10.247 -2.865 1.00 0.00 C +ATOM 80 C GLY A 12 3.318 9.753 -3.635 1.00 0.00 C +ATOM 81 O GLY A 12 3.937 10.509 -4.384 1.00 0.00 O +ATOM 82 H GLY A 12 0.799 8.706 -2.037 1.00 0.00 H +ATOM 83 1HA GLY A 12 1.692 11.165 -3.313 1.00 0.00 H +ATOM 84 2HA GLY A 12 2.334 10.478 -1.833 1.00 0.00 H +ATOM 85 N GLY A 13 3.665 8.470 -3.431 1.00 0.00 N +ATOM 86 CA GLY A 13 4.810 7.820 -4.101 1.00 0.00 C +ATOM 87 C GLY A 13 4.494 7.517 -5.572 1.00 0.00 C +ATOM 88 O GLY A 13 5.397 7.292 -6.377 1.00 0.00 O +ATOM 89 H GLY A 13 3.105 7.934 -2.783 1.00 0.00 H +ATOM 90 1HA GLY A 13 5.684 8.469 -4.039 1.00 0.00 H +ATOM 91 2HA GLY A 13 5.059 6.896 -3.581 1.00 0.00 H +ATOM 92 N GLY A 14 3.190 7.515 -5.912 1.00 0.00 N +ATOM 93 CA GLY A 14 2.732 7.423 -7.297 1.00 0.00 C +ATOM 94 C GLY A 14 3.096 6.112 -7.977 1.00 0.00 C +ATOM 95 O GLY A 14 3.710 6.105 -9.044 1.00 0.00 O +ATOM 96 H GLY A 14 2.507 7.580 -5.171 1.00 0.00 H +ATOM 97 1HA GLY A 14 1.648 7.538 -7.330 1.00 0.00 H +ATOM 98 2HA GLY A 14 3.160 8.240 -7.876 1.00 0.00 H +ATOM 99 N GLY A 15 2.703 4.994 -7.334 1.00 0.00 N +ATOM 100 CA GLY A 15 2.867 3.641 -7.868 1.00 0.00 C +ATOM 101 C GLY A 15 1.749 3.353 -8.892 1.00 0.00 C +ATOM 102 O GLY A 15 0.964 4.238 -9.234 1.00 0.00 O +ATOM 103 H GLY A 15 2.271 5.117 -6.429 1.00 0.00 H +ATOM 104 1HA GLY A 15 3.848 3.551 -8.335 1.00 0.00 H +ATOM 105 2HA GLY A 15 2.833 2.921 -7.051 1.00 0.00 H +ATOM 106 N GLY A 16 1.680 2.103 -9.382 1.00 0.00 N +ATOM 107 CA GLY A 16 0.595 1.676 -10.278 1.00 0.00 C +ATOM 108 C GLY A 16 -0.769 1.764 -9.560 1.00 0.00 C +ATOM 109 O GLY A 16 -0.842 1.684 -8.334 1.00 0.00 O +ATOM 110 H GLY A 16 2.396 1.439 -9.125 1.00 0.00 H +ATOM 111 1HA GLY A 16 0.589 2.305 -11.168 1.00 0.00 H +ATOM 112 2HA GLY A 16 0.777 0.654 -10.608 1.00 0.00 H +ATOM 113 N GLY A 17 -1.843 1.929 -10.343 1.00 0.00 N +ATOM 114 CA GLY A 17 -3.231 1.948 -9.842 1.00 0.00 C +ATOM 115 C GLY A 17 -3.556 0.601 -9.185 1.00 0.00 C +ATOM 116 O GLY A 17 -4.118 0.553 -8.091 1.00 0.00 O +ATOM 117 H GLY A 17 -1.675 2.046 -11.332 1.00 0.00 H +ATOM 118 1HA GLY A 17 -3.348 2.762 -9.126 1.00 0.00 H +ATOM 119 2HA GLY A 17 -3.913 2.146 -10.668 1.00 0.00 H +ATOM 120 N GLY A 18 -3.178 -0.484 -9.899 1.00 0.00 N +ATOM 121 CA GLY A 18 -3.273 -1.865 -9.412 1.00 0.00 C +ATOM 122 C GLY A 18 -2.447 -2.055 -8.131 1.00 0.00 C +ATOM 123 O GLY A 18 -2.837 -2.803 -7.234 1.00 0.00 O +ATOM 124 H GLY A 18 -2.810 -0.313 -10.824 1.00 0.00 H +ATOM 125 1HA GLY A 18 -4.317 -2.112 -9.218 1.00 0.00 H +ATOM 126 2HA GLY A 18 -2.920 -2.548 -10.184 1.00 0.00 H +ATOM 127 N GLY A 19 -1.278 -1.364 -8.039 1.00 0.00 N +ATOM 128 CA GLY A 19 -0.395 -1.479 -6.872 1.00 0.00 C +ATOM 129 C GLY A 19 -1.137 -1.004 -5.626 1.00 0.00 C +ATOM 130 O GLY A 19 -1.176 -1.701 -4.612 1.00 0.00 O +ATOM 131 H GLY A 19 -1.012 -0.754 -8.799 1.00 0.00 H +ATOM 132 1HA GLY A 19 -0.076 -2.515 -6.758 1.00 0.00 H +ATOM 133 2HA GLY A 19 0.502 -0.883 -7.035 1.00 0.00 H +ATOM 134 N GLY A 20 -1.734 0.212 -5.718 1.00 0.00 N +ATOM 135 CA GLY A 20 -2.487 0.823 -4.607 1.00 0.00 C +ATOM 136 C GLY A 20 -3.632 -0.113 -4.185 1.00 0.00 C +ATOM 137 O GLY A 20 -3.779 -0.438 -3.007 1.00 0.00 O +ATOM 138 H GLY A 20 -1.653 0.713 -6.591 1.00 0.00 H +ATOM 139 1HA GLY A 20 -1.814 1.007 -3.769 1.00 0.00 H +ATOM 140 2HA GLY A 20 -2.879 1.789 -4.922 1.00 0.00 H +ATOM 141 N GLY A 21 -4.428 -0.526 -5.199 1.00 0.00 N +ATOM 142 CA GLY A 21 -5.637 -1.354 -5.021 1.00 0.00 C +ATOM 143 C GLY A 21 -5.322 -2.700 -4.332 1.00 0.00 C +ATOM 144 O GLY A 21 -6.159 -3.255 -3.620 1.00 0.00 O +ATOM 145 H GLY A 21 -4.161 -0.239 -6.130 1.00 0.00 H +ATOM 146 1HA GLY A 21 -6.368 -0.807 -4.425 1.00 0.00 H +ATOM 147 2HA GLY A 21 -6.093 -1.545 -5.992 1.00 0.00 H +ATOM 148 N GLY A 22 -4.100 -3.214 -4.557 1.00 0.00 N +ATOM 149 CA GLY A 22 -3.584 -4.424 -3.879 1.00 0.00 C +ATOM 150 C GLY A 22 -3.314 -4.134 -2.389 1.00 0.00 C +ATOM 151 O GLY A 22 -3.766 -4.870 -1.512 1.00 0.00 O +ATOM 152 H GLY A 22 -3.514 -2.738 -5.228 1.00 0.00 H +ATOM 153 1HA GLY A 22 -4.308 -5.233 -3.978 1.00 0.00 H +ATOM 154 2HA GLY A 22 -2.668 -4.752 -4.368 1.00 0.00 H +ATOM 155 N GLY A 23 -2.573 -3.052 -2.161 1.00 0.00 N +ATOM 156 CA GLY A 23 -1.901 -2.751 -0.893 1.00 0.00 C +ATOM 157 C GLY A 23 -2.861 -2.250 0.188 1.00 0.00 C +ATOM 158 O GLY A 23 -2.825 -2.715 1.327 1.00 0.00 O +ATOM 159 H GLY A 23 -2.481 -2.406 -2.932 1.00 0.00 H +ATOM 160 1HA GLY A 23 -1.397 -3.646 -0.527 1.00 0.00 H +ATOM 161 2HA GLY A 23 -1.134 -1.995 -1.058 1.00 0.00 H +ATOM 162 N GLY A 24 -3.728 -1.290 -0.178 1.00 0.00 N +ATOM 163 CA GLY A 24 -4.732 -0.728 0.742 1.00 0.00 C +ATOM 164 C GLY A 24 -5.761 -1.803 1.138 1.00 0.00 C +ATOM 165 O GLY A 24 -6.297 -1.785 2.246 1.00 0.00 O +ATOM 166 H GLY A 24 -3.682 -0.945 -1.126 1.00 0.00 H +ATOM 167 1HA GLY A 24 -4.234 -0.341 1.631 1.00 0.00 H +ATOM 168 2HA GLY A 24 -5.234 0.112 0.263 1.00 0.00 H +ATOM 169 N GLY A 25 -6.026 -2.742 0.206 1.00 0.00 N +ATOM 170 CA GLY A 25 -6.928 -3.893 0.416 1.00 0.00 C +ATOM 171 C GLY A 25 -6.349 -4.821 1.502 1.00 0.00 C +ATOM 172 O GLY A 25 -7.052 -5.221 2.430 1.00 0.00 O +ATOM 173 H GLY A 25 -5.568 -2.633 -0.687 1.00 0.00 H +ATOM 174 1HA GLY A 25 -7.914 -3.534 0.710 1.00 0.00 H +ATOM 175 2HA GLY A 25 -7.050 -4.435 -0.521 1.00 0.00 H +ATOM 176 N GLY A 26 -5.050 -5.147 1.355 1.00 0.00 N +ATOM 177 CA GLY A 26 -4.309 -5.992 2.313 1.00 0.00 C +ATOM 178 C GLY A 26 -4.125 -5.284 3.660 1.00 0.00 C +ATOM 179 O GLY A 26 -4.058 -5.928 4.707 1.00 0.00 O +ATOM 180 H GLY A 26 -4.570 -4.788 0.542 1.00 0.00 H +ATOM 181 1HA GLY A 26 -4.846 -6.929 2.463 1.00 0.00 H +ATOM 182 2HA GLY A 26 -3.334 -6.244 1.897 1.00 0.00 H +ATOM 183 N GLY A 27 -4.044 -3.952 3.621 1.00 0.00 N +ATOM 184 CA GLY A 27 -3.829 -3.120 4.815 1.00 0.00 C +ATOM 185 C GLY A 27 -5.080 -3.069 5.716 1.00 0.00 C +ATOM 186 O GLY A 27 -4.976 -2.891 6.930 1.00 0.00 O +ATOM 187 H GLY A 27 -4.137 -3.505 2.720 1.00 0.00 H +ATOM 188 1HA GLY A 27 -2.989 -3.514 5.387 1.00 0.00 H +ATOM 189 2HA GLY A 27 -3.563 -2.108 4.510 1.00 0.00 H +ATOM 190 N GLY A 28 -6.264 -3.229 5.097 1.00 0.00 N +ATOM 191 CA GLY A 28 -7.553 -3.255 5.816 1.00 0.00 C +ATOM 192 C GLY A 28 -7.702 -4.567 6.618 1.00 0.00 C +ATOM 193 O GLY A 28 -7.817 -4.547 7.844 1.00 0.00 O +ATOM 194 H GLY A 28 -6.259 -3.335 4.093 1.00 0.00 H +ATOM 195 1HA GLY A 28 -7.612 -2.398 6.488 1.00 0.00 H +ATOM 196 2HA GLY A 28 -8.370 -3.160 5.102 1.00 0.00 H +ATOM 197 N GLY B 29 2.966 -5.373 6.867 1.00 0.00 N +ATOM 198 CA GLY B 29 3.207 -6.282 5.720 1.00 0.00 C +ATOM 199 C GLY B 29 2.741 -5.652 4.395 1.00 0.00 C +ATOM 200 O GLY B 29 3.334 -5.887 3.342 1.00 0.00 O +ATOM 201 H GLY B 29 2.195 -5.562 7.491 1.00 0.00 H +ATOM 202 1HA GLY B 29 4.270 -6.517 5.659 1.00 0.00 H +ATOM 203 2HA GLY B 29 2.679 -7.221 5.883 1.00 0.00 H +ATOM 204 N GLY B 30 1.668 -4.844 4.453 1.00 0.00 N +ATOM 205 CA GLY B 30 1.100 -4.170 3.266 1.00 0.00 C +ATOM 206 C GLY B 30 2.070 -3.111 2.701 1.00 0.00 C +ATOM 207 O GLY B 30 2.338 -3.079 1.500 1.00 0.00 O +ATOM 208 H GLY B 30 1.238 -4.698 5.355 1.00 0.00 H +ATOM 209 1HA GLY B 30 0.880 -4.911 2.497 1.00 0.00 H +ATOM 210 2HA GLY B 30 0.157 -3.695 3.534 1.00 0.00 H +ATOM 211 N GLY B 31 2.588 -2.248 3.591 1.00 0.00 N +ATOM 212 CA GLY B 31 3.597 -1.226 3.225 1.00 0.00 C +ATOM 213 C GLY B 31 4.925 -1.866 2.809 1.00 0.00 C +ATOM 214 O GLY B 31 5.650 -1.327 1.973 1.00 0.00 O +ATOM 215 H GLY B 31 2.271 -2.305 4.548 1.00 0.00 H +ATOM 216 1HA GLY B 31 3.216 -0.615 2.406 1.00 0.00 H +ATOM 217 2HA GLY B 31 3.764 -0.561 4.071 1.00 0.00 H +ATOM 218 N GLY B 32 5.253 -3.033 3.398 1.00 0.00 N +ATOM 219 CA GLY B 32 6.440 -3.821 3.003 1.00 0.00 C +ATOM 220 C GLY B 32 6.297 -4.268 1.535 1.00 0.00 C +ATOM 221 O GLY B 32 7.266 -4.256 0.775 1.00 0.00 O +ATOM 222 H GLY B 32 4.659 -3.377 4.139 1.00 0.00 H +ATOM 223 1HA GLY B 32 7.338 -3.217 3.133 1.00 0.00 H +ATOM 224 2HA GLY B 32 6.537 -4.686 3.658 1.00 0.00 H +ATOM 225 N GLY B 33 5.066 -4.665 1.144 1.00 0.00 N +ATOM 226 CA GLY B 33 4.758 -5.054 -0.248 1.00 0.00 C +ATOM 227 C GLY B 33 4.736 -3.813 -1.170 1.00 0.00 C +ATOM 228 O GLY B 33 4.922 -3.925 -2.382 1.00 0.00 O +ATOM 229 H GLY B 33 4.332 -4.694 1.837 1.00 0.00 H +ATOM 230 1HA GLY B 33 5.504 -5.766 -0.600 1.00 0.00 H +ATOM 231 2HA GLY B 33 3.793 -5.558 -0.280 1.00 0.00 H +ATOM 232 N GLY B 34 4.505 -2.612 -0.585 1.00 0.00 N +ATOM 233 CA GLY B 34 4.612 -1.319 -1.304 1.00 0.00 C +ATOM 234 C GLY B 34 6.075 -1.004 -1.652 1.00 0.00 C +ATOM 235 O GLY B 34 6.366 -0.451 -2.713 1.00 0.00 O +ATOM 236 H GLY B 34 4.247 -2.612 0.392 1.00 0.00 H +ATOM 237 1HA GLY B 34 4.015 -1.359 -2.215 1.00 0.00 H +ATOM 238 2HA GLY B 34 4.200 -0.523 -0.685 1.00 0.00 H +ATOM 239 N GLY B 35 6.973 -1.373 -0.728 1.00 0.00 N +ATOM 240 CA GLY B 35 8.426 -1.229 -0.906 1.00 0.00 C +ATOM 241 C GLY B 35 8.940 -2.255 -1.928 1.00 0.00 C +ATOM 242 O GLY B 35 9.898 -1.994 -2.656 1.00 0.00 O +ATOM 243 H GLY B 35 6.619 -1.769 0.131 1.00 0.00 H +ATOM 244 1HA GLY B 35 8.653 -0.217 -1.242 1.00 0.00 H +ATOM 245 2HA GLY B 35 8.925 -1.369 0.052 1.00 0.00 H +ATOM 246 N GLY B 36 8.285 -3.430 -1.969 1.00 0.00 N +ATOM 247 CA GLY B 36 8.590 -4.486 -2.968 1.00 0.00 C +ATOM 248 C GLY B 36 7.945 -4.154 -4.324 1.00 0.00 C +ATOM 249 O GLY B 36 8.420 -4.592 -5.372 1.00 0.00 O +ATOM 250 H GLY B 36 7.557 -3.592 -1.288 1.00 0.00 H +ATOM 251 1HA GLY B 36 9.670 -4.578 -3.082 1.00 0.00 H +ATOM 252 2HA GLY B 36 8.223 -5.446 -2.606 1.00 0.00 H +ATOM 253 N GLY B 37 6.855 -3.372 -4.282 1.00 0.00 N +ATOM 254 CA GLY B 37 6.114 -2.945 -5.481 1.00 0.00 C +ATOM 255 C GLY B 37 6.969 -1.983 -6.301 1.00 0.00 C +ATOM 256 O GLY B 37 7.222 -2.216 -7.483 1.00 0.00 O +ATOM 257 H GLY B 37 6.537 -3.068 -3.373 1.00 0.00 H +ATOM 258 1HA GLY B 37 5.848 -3.819 -6.075 1.00 0.00 H +ATOM 259 2HA GLY B 37 5.183 -2.466 -5.181 1.00 0.00 H +ATOM 260 N GLY B 38 7.411 -0.894 -5.650 1.00 0.00 N +ATOM 261 CA GLY B 38 8.204 0.168 -6.295 1.00 0.00 C +ATOM 262 C GLY B 38 9.530 0.381 -5.548 1.00 0.00 C +ATOM 263 O GLY B 38 10.604 0.085 -6.073 1.00 0.00 O +ATOM 264 H GLY B 38 7.182 -0.810 -4.670 1.00 0.00 H +ATOM 265 1HA GLY B 38 8.399 -0.103 -7.333 1.00 0.00 H +ATOM 266 2HA GLY B 38 7.630 1.094 -6.308 1.00 0.00 H +ATOM 267 N GLY B 39 9.452 0.899 -4.313 1.00 0.00 N +ATOM 268 CA GLY B 39 10.645 1.249 -3.502 1.00 0.00 C +ATOM 269 C GLY B 39 10.213 1.726 -2.101 1.00 0.00 C +ATOM 270 O GLY B 39 9.133 2.292 -1.933 1.00 0.00 O +ATOM 271 H GLY B 39 8.532 1.054 -3.927 1.00 0.00 H +ATOM 272 1HA GLY B 39 11.297 0.379 -3.420 1.00 0.00 H +ATOM 273 2HA GLY B 39 11.212 2.029 -4.008 1.00 0.00 H +END diff --git a/notebooks/inputs/test_in.frag3 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15.776 3 0.000 P 8 F143 + 1acc _ 258 A L -112.010 106.584 -178.459 -0.185 0.162 15.776 3 0.000 P 8 F143 + + 1isu A 32 A L -54.094 -38.639 178.851 -0.184 0.158 9.852 3 0.000 P 8 F144 + 1isu A 33 S L -126.086 162.975 -179.249 -0.184 0.158 9.852 3 0.000 P 8 F144 + 1isu A 34 P L -66.281 -17.027 -178.892 -0.184 0.158 9.852 3 0.000 P 8 F144 + + 1wpo A 10 A L 165.897 -51.377 179.283 -0.183 0.951 3.041 3 0.000 P 8 F145 + 1wpo A 11 V L -70.456 12.086 175.067 -0.183 0.951 3.041 3 0.000 P 8 F145 + 1wpo A 12 A L -99.269 149.260 -178.829 -0.183 0.951 3.041 3 0.000 P 8 F145 + + 2bbk H 330 A L -68.414 -16.168 -178.659 -0.182 0.524 34.962 3 0.000 P 8 F146 + 2bbk H 331 E L -90.223 -45.582 -178.212 -0.182 0.524 34.962 3 0.000 P 8 F146 + 2bbk H 332 S L -97.984 -23.804 -179.451 -0.182 0.524 34.962 3 0.000 P 8 F146 + + 1qi9 A 106 T L -86.080 -2.978 -170.354 -0.179 0.677 27.100 3 0.000 P 8 F147 + 1qi9 A 107 A L -59.124 -38.324 -172.287 -0.179 0.677 27.100 3 0.000 P 8 F147 + 1qi9 A 108 A L -54.275 -35.637 -172.303 -0.179 0.677 27.100 3 0.000 P 8 F147 + + 1pya A 78 T L -97.647 149.084 -175.072 -0.178 0.029 18.367 3 0.000 P 8 F148 + 1pya A 79 T L -103.129 130.143 174.318 -0.178 0.029 18.367 3 0.000 P 8 F148 + 1pya A 80 A L -113.198 133.248 -177.886 -0.178 0.029 18.367 3 0.000 P 8 F148 + + 1f3i A 23 S L -85.968 0.531 -178.499 -0.177 0.397 14.436 3 0.000 P 8 F149 + 1f3i A 24 A L -45.084 117.055 177.667 -0.177 0.397 14.436 3 0.000 P 8 F149 + 1f3i A 25 A L -93.835 82.466 -177.589 -0.177 0.397 14.436 3 0.000 P 8 F149 + + 1dbg A 329 A L -86.953 141.059 -178.717 -0.177 0.213 59.005 3 0.000 P 8 F150 + 1dbg A 330 M L -59.693 136.041 176.370 -0.177 0.213 59.005 3 0.000 P 8 F150 + 1dbg A 331 A L 54.999 41.017 177.519 -0.177 0.213 59.005 3 0.000 P 8 F150 + + 1e30 A 144 A L -70.059 -33.550 179.264 -0.177 0.891 14.428 3 0.000 P 8 F151 + 1e30 A 145 A L -64.608 -19.417 -179.872 -0.177 0.891 14.428 3 0.000 P 8 F151 + 1e30 A 146 T L -101.919 12.073 167.657 -0.177 0.891 14.428 3 0.000 P 8 F151 + + 1d8c A 111 S L -132.777 -12.685 -179.744 -0.176 0.228 23.232 3 0.000 P 8 F152 + 1d8c A 112 Q L -135.052 168.624 171.685 -0.176 0.228 23.232 3 0.000 P 8 F152 + 1d8c A 113 A L -162.291 135.908 -179.677 -0.176 0.228 23.232 3 0.000 P 8 F152 + + 3pro C 69 G L -89.743 -170.974 -179.405 -0.176 0.742 27.907 3 0.000 P 8 F153 + 3pro C 70 A L -90.300 -11.227 179.572 -0.176 0.742 27.907 3 0.000 P 8 F153 + 3pro C 71 R L -44.193 137.017 -179.130 -0.176 0.742 27.907 3 0.000 P 8 F153 + + 1ppr M 153 S L -135.297 151.150 -179.851 -0.176 0.073 23.301 3 0.000 P 8 F154 + 1ppr M 154 A L -84.029 147.037 179.152 -0.176 0.073 23.301 3 0.000 P 8 F154 + 1ppr M 155 A L -67.365 164.587 -178.329 -0.176 0.073 23.301 3 0.000 P 8 F154 + + 1noa _ 90 T L -125.999 11.442 -178.693 -0.175 0.205 17.468 3 0.000 P 8 F155 + 1noa _ 91 A L -142.105 156.744 179.891 -0.175 0.205 17.468 3 0.000 P 8 F155 + 1noa _ 92 A L -83.672 94.864 179.018 -0.175 0.205 17.468 3 0.000 P 8 F155 + + 1kny A 188 S L -73.895 -27.442 -176.499 -0.171 0.718 16.121 3 0.000 P 8 F156 + 1kny A 189 A L -82.336 -19.745 -177.230 -0.171 0.718 16.121 3 0.000 P 8 F156 + 1kny A 190 S L -93.596 -9.893 -177.509 -0.171 0.718 16.121 3 0.000 P 8 F156 + + 1a34 A 113 A L -79.676 156.000 175.574 -0.170 0.744 37.990 3 0.000 P 8 F157 + 1a34 A 114 S L -101.910 -5.068 175.831 -0.170 0.744 37.990 3 0.000 P 8 F157 + 1a34 A 115 N L -136.539 126.348 -175.780 -0.170 0.744 37.990 3 0.000 P 8 F157 + + 1dfm A 138 A L -164.678 174.718 175.159 -0.170 0.231 14.429 3 0.000 P 8 F158 + 1dfm A 139 S L -51.608 142.368 177.772 -0.170 0.231 14.429 3 0.000 P 8 F158 + 1dfm A 140 N L -60.370 140.366 174.467 -0.170 0.231 14.429 3 0.000 P 8 F158 + + 1qmg A 12 A L -110.817 138.599 178.534 -0.169 0.607 3.302 3 0.000 P 8 F159 + 1qmg A 13 T L -94.671 -34.609 179.644 -0.169 0.607 3.302 3 0.000 P 8 F159 + 1qmg A 14 T L -107.190 155.339 -179.206 -0.169 0.607 3.302 3 0.000 P 8 F159 + + 1alq _ 37 E L -60.909 -12.200 -173.188 -0.168 0.712 9.285 3 0.000 P 8 F160 + 1alq _ 38 F L -92.715 -3.925 174.780 -0.168 0.712 9.285 3 0.000 P 8 F160 + 1alq _ 39 A L -83.892 166.367 177.992 -0.168 0.712 9.285 3 0.000 P 8 F160 + + 1b0y A 2 A L -76.796 142.882 179.675 -0.166 0.139 3.250 3 0.000 P 8 F161 + 1b0y A 3 P L -69.409 149.150 -176.865 -0.166 0.139 3.250 3 0.000 P 8 F161 + 1b0y A 4 A L -70.191 -21.100 176.549 -0.166 0.139 3.250 3 0.000 P 8 F161 + + 1stm A 66 S E -144.133 150.066 179.185 -0.164 0.810 33.058 3 0.000 P 8 F162 + 1stm A 67 A L -80.074 -15.005 -179.558 -0.164 0.810 33.058 3 0.000 P 8 F162 + 1stm A 68 A L -152.421 169.988 -179.399 -0.164 0.810 33.058 3 0.000 P 8 F162 + + 1stm A 134 A L -72.607 150.945 177.724 -0.163 0.018 31.522 3 0.000 P 8 F163 + 1stm A 135 N L -102.581 151.974 178.036 -0.163 0.018 31.522 3 0.000 P 8 F163 + 1stm A 136 A L -74.913 128.668 178.498 -0.163 0.018 31.522 3 0.000 P 8 F163 + + 1rtu _ 104 A L -81.185 163.282 -177.544 -0.155 0.753 10.351 3 0.000 P 8 F164 + 1rtu _ 105 A L -77.349 -23.142 179.844 -0.155 0.753 10.351 3 0.000 P 8 F164 + 1rtu _ 106 S L -137.202 164.566 -179.474 -0.155 0.753 10.351 3 0.000 P 8 F164 + + 1bdb _ 194 P L -70.596 130.884 173.550 -0.154 0.889 21.905 3 0.000 P 8 F165 + 1bdb _ 195 S L -60.692 -36.526 177.269 -0.154 0.889 21.905 3 0.000 P 8 F165 + 1bdb _ 196 S L -56.499 -30.951 178.933 -0.154 0.889 21.905 3 0.000 P 8 F165 + + 1cjd A 153 I E -125.838 107.683 -176.252 -0.154 0.077 39.481 3 0.000 P 8 F166 + 1cjd A 154 A L -70.613 153.505 179.804 -0.154 0.077 39.481 3 0.000 P 8 F166 + 1cjd A 155 A L -53.004 123.244 178.744 -0.154 0.077 39.481 3 0.000 P 8 F166 + + 1nzy A 70 P L -66.386 136.576 -179.723 -0.152 0.572 18.916 3 0.000 P 8 F167 + 1nzy A 71 L L -120.045 -6.978 -178.533 -0.152 0.572 18.916 3 0.000 P 8 F167 + 1nzy A 72 D L -113.945 35.315 -179.516 -0.152 0.572 18.916 3 0.000 P 8 F167 + + 1esl _ 84 R L -117.344 -23.128 -174.779 -0.151 0.046 20.334 3 0.000 P 8 F168 + 1esl _ 85 Q L -76.376 148.616 173.626 -0.151 0.046 20.334 3 0.000 P 8 F168 + 1esl _ 86 K L -63.611 145.380 -176.345 -0.151 0.046 20.334 3 0.000 P 8 F168 + + 1d2z B 144 G L -86.359 -8.173 -178.195 -0.150 0.056 15.150 3 0.000 P 8 F169 + 1d2z B 145 A L -82.540 148.670 177.665 -0.150 0.056 15.150 3 0.000 P 8 F169 + 1d2z B 146 L L -82.996 165.033 179.959 -0.150 0.056 15.150 3 0.000 P 8 F169 + + 1qlw A 134 F E -149.586 166.054 169.535 -0.149 0.084 20.671 3 0.000 P 8 F170 + 1qlw A 135 A L -137.529 142.345 177.067 -0.149 0.084 20.671 3 0.000 P 8 F170 + 1qlw A 136 A L -90.579 116.022 175.978 -0.149 0.084 20.671 3 0.000 P 8 F170 + + 3vub _ 37 A E -114.890 148.785 177.406 0.027 0.356 13.392 7 0.000 P 8 F171 + 3vub _ 38 S E -59.996 124.819 -176.731 0.027 0.356 13.392 7 0.000 P 8 F171 + 3vub _ 39 A L -85.281 -20.119 -175.735 0.027 0.356 13.392 7 0.000 P 8 F171 + + 1cfr _ 246 T L -80.644 160.745 -178.874 0.040 0.139 21.733 7 0.000 P 8 F172 + 1cfr _ 247 V E -56.663 147.593 172.981 0.040 0.139 21.733 7 0.000 P 8 F172 + 1cfr _ 248 A L -67.498 127.728 -173.678 0.040 0.139 21.733 7 0.000 P 8 F172 + + 1el6 A 116 A E -121.975 169.686 177.772 0.064 0.058 21.774 7 0.000 P 8 F173 + 1el6 A 117 T E -132.615 136.187 -179.869 0.064 0.058 21.774 7 0.000 P 8 F173 + 1el6 A 118 T L -51.526 129.716 -179.707 0.064 0.058 21.774 7 0.000 P 8 F173 + + 1ev7 A 297 A E -157.237 148.339 179.806 0.093 0.483 7.928 7 0.000 P 8 F174 + 1ev7 A 298 V E -48.222 110.085 -178.138 0.093 0.483 7.928 7 0.000 P 8 F174 + 1ev7 A 299 A L -58.459 159.284 176.836 0.093 0.483 7.928 7 0.000 P 8 F174 + + 1b77 A 94 A L -94.727 121.920 -177.130 0.107 0.020 9.534 7 0.000 P 8 F175 + 1b77 A 95 A E -85.618 150.566 175.582 0.107 0.020 9.534 7 0.000 P 8 F175 + 1b77 A 96 D L -76.867 129.522 -178.165 0.107 0.020 9.534 7 0.000 P 8 F175 + + 2hip A 68 A L -138.807 130.294 -178.546 0.132 0.142 14.431 7 0.000 P 8 F176 + 2hip A 69 P E -67.884 144.018 178.569 0.132 0.142 14.431 7 0.000 P 8 F176 + 2hip A 70 A L -136.118 165.842 -179.992 0.132 0.142 14.431 7 0.000 P 8 F176 + + 2poo A 89 A E -113.674 119.427 -177.703 0.144 0.118 27.305 7 0.000 P 8 F177 + 2poo A 90 A E -128.253 146.173 -179.136 0.144 0.118 27.305 7 0.000 P 8 F177 + 2poo A 91 A E -145.779 165.900 177.439 0.144 0.118 27.305 7 0.000 P 8 F177 + + 2eng _ 73 A E -154.103 154.225 162.161 0.161 0.368 9.103 7 0.000 P 8 F178 + 2eng _ 74 A E -91.296 127.580 -170.383 0.161 0.368 9.103 7 0.000 P 8 F178 + 2eng _ 75 T L -120.977 146.639 163.712 0.161 0.368 9.103 7 0.000 P 8 F178 + + 1vns _ 524 A L -77.493 135.432 179.680 0.165 0.223 71.600 7 0.000 P 8 F179 + 1vns _ 525 T E -62.678 135.555 178.635 0.165 0.223 71.600 7 0.000 P 8 F179 + 1vns _ 526 V L -101.643 130.872 -179.764 0.165 0.223 71.600 7 0.000 P 8 F179 + + 1cjd A 263 A E -133.060 144.544 -179.652 0.178 0.156 16.921 7 0.000 P 8 F180 + 1cjd A 264 Q E -142.054 144.752 179.434 0.178 0.156 16.921 7 0.000 P 8 F180 + 1cjd A 265 A L -130.989 171.943 -179.865 0.178 0.156 16.921 7 0.000 P 8 F180 + + 1d7c A 176 A L -105.626 13.540 178.396 0.183 0.007 37.864 7 0.000 P 8 F181 + 1d7c A 177 H E -93.787 154.447 179.964 0.183 0.007 37.864 7 0.000 P 8 F181 + 1d7c A 178 S L -137.386 133.966 173.872 0.183 0.007 37.864 7 0.000 P 8 F181 + + 1cfr _ 232 A E -149.160 150.905 178.747 0.202 0.255 13.437 7 0.000 P 8 F182 + 1cfr _ 233 A E -155.333 164.899 179.567 0.202 0.255 13.437 7 0.000 P 8 F182 + 1cfr _ 234 T L -64.272 -20.347 179.185 0.202 0.255 13.437 7 0.000 P 8 F182 + + 1cjd A 202 F E -122.473 121.178 178.323 0.221 0.032 30.644 7 0.000 P 8 F183 + 1cjd A 203 A E -109.106 134.078 176.885 0.221 0.032 30.644 7 0.000 P 8 F183 + 1cjd A 204 A L -73.676 158.335 177.816 0.221 0.032 30.644 7 0.000 P 8 F183 + + 1bja A 32 T L -99.420 162.572 176.949 -0.078 0.822 10.857 6 0.000 P 8 F184 + 1bja A 33 A H -65.234 -31.431 -176.812 -0.078 0.822 10.857 6 0.000 P 8 F184 + 1bja A 34 A H -72.334 -27.091 176.206 -0.078 0.822 10.857 6 0.000 P 8 F184 + + 1mro B 305 A H -61.798 -34.724 179.076 -0.076 0.797 23.687 6 0.000 P 8 F185 + 1mro B 306 A H -68.708 -37.304 174.670 -0.076 0.797 23.687 6 0.000 P 8 F185 + 1mro B 307 A H -63.506 -42.058 176.936 -0.076 0.797 23.687 6 0.000 P 8 F185 + + 1bja A 81 A H -52.091 -45.799 -174.978 -0.061 0.759 6.293 6 0.000 P 8 F186 + 1bja A 82 A H -69.333 -28.765 178.629 -0.061 0.759 6.293 6 0.000 P 8 F186 + 1bja A 83 T H -73.844 -44.225 168.323 -0.061 0.759 6.293 6 0.000 P 8 F186 + + 1d2z A 38 A H -59.750 -41.967 179.835 -0.061 0.730 14.666 6 0.000 P 8 F187 + 1d2z A 39 T H -67.993 -39.074 -178.472 -0.061 0.730 14.666 6 0.000 P 8 F187 + 1d2z A 40 A H -59.046 -34.716 179.740 -0.061 0.730 14.666 6 0.000 P 8 F187 + + 1ppr M 52 A H -69.320 -28.541 -178.894 -0.041 0.710 12.188 6 0.000 P 8 F188 + 1ppr M 53 A H -88.099 -19.257 -178.764 -0.041 0.710 12.188 6 0.000 P 8 F188 + 1ppr M 54 A L -62.837 155.504 179.384 -0.041 0.710 12.188 6 0.000 P 8 F188 + + 1dcq A 178 R H -93.382 4.195 -178.076 -0.040 0.543 19.031 6 0.000 P 8 F189 + 1dcq A 179 S H -126.394 2.700 -179.200 -0.040 0.543 19.031 6 0.000 P 8 F189 + 1dcq A 180 V L -105.387 163.670 177.933 -0.040 0.543 19.031 6 0.000 P 8 F189 + + 1euo A 154 T H -61.084 -46.044 -179.740 -0.020 0.885 10.665 6 0.000 P 8 F190 + 1euo A 155 Q H -63.997 -21.117 179.192 -0.020 0.885 10.665 6 0.000 P 8 F190 + 1euo A 156 A L -81.007 -3.039 179.750 -0.020 0.885 10.665 6 0.000 P 8 F190 + + 1erx A 154 S H -61.505 -38.797 -177.172 -0.020 0.864 13.816 6 0.000 P 8 F191 + 1erx A 155 A H -70.943 -20.425 170.418 -0.020 0.864 13.816 6 0.000 P 8 F191 + 1erx A 156 A L -86.060 6.562 177.223 -0.020 0.864 13.816 6 0.000 P 8 F191 + + 1wfb A 32 A H -61.765 -43.315 179.631 -0.013 0.732 29.963 6 0.000 P 8 F192 + 1wfb A 33 A H -62.459 -45.355 -179.757 -0.013 0.732 29.963 6 0.000 P 8 F192 + 1wfb A 34 A H -65.678 -45.003 179.115 -0.013 0.732 29.963 6 0.000 P 8 F192 + + 1wfb A 30 A H -67.242 -39.429 -178.890 -0.011 0.712 27.768 6 0.000 P 8 F193 + 1wfb A 31 A H -67.467 -44.347 177.339 -0.011 0.712 27.768 6 0.000 P 8 F193 + 1wfb A 32 A H -61.765 -43.315 179.631 -0.011 0.712 27.768 6 0.000 P 8 F193 + + 1wfb A 28 A H -60.310 -45.297 -178.932 -0.011 0.686 25.975 6 0.000 P 8 F194 + 1wfb A 29 A H -64.371 -45.942 -177.672 -0.011 0.686 25.975 6 0.000 P 8 F194 + 1wfb A 30 A H -67.242 -39.429 -178.890 -0.011 0.686 25.975 6 0.000 P 8 F194 + + 1wfb A 29 A H -64.371 -45.942 -177.672 -0.011 0.715 26.814 6 0.000 P 8 F195 + 1wfb A 30 A H -67.242 -39.429 -178.890 -0.011 0.715 26.814 6 0.000 P 8 F195 + 1wfb A 31 A H -67.467 -44.347 177.339 -0.011 0.715 26.814 6 0.000 P 8 F195 + + 1qi9 A 28 A H -57.354 -45.597 -177.447 -0.006 0.721 18.930 6 0.000 P 8 F196 + 1qi9 A 29 A H -63.394 -45.799 177.062 -0.006 0.721 18.930 6 0.000 P 8 F196 + 1qi9 A 30 A H -64.208 -35.512 177.469 -0.006 0.721 18.930 6 0.000 P 8 F196 + + 1aie _ 28 A H -54.529 -26.468 178.933 0.006 0.529 10.238 6 0.000 P 8 F197 + 1aie _ 29 Q H -105.126 -38.886 177.663 0.006 0.529 10.238 6 0.000 P 8 F197 + 1aie _ 30 A L 88.296 90.062 178.611 0.006 0.529 10.238 6 0.000 P 8 F197 + + 1wfb A 20 A H -57.962 -43.316 179.831 0.007 0.681 17.914 6 0.000 P 8 F198 + 1wfb A 21 A H -68.847 -43.272 -176.710 0.007 0.681 17.914 6 0.000 P 8 F198 + 1wfb A 22 E H -64.704 -44.255 -176.393 0.007 0.681 17.914 6 0.000 P 8 F198 + + 1qhx A 172 I H -68.558 -46.059 -179.118 0.007 0.879 11.186 6 0.000 P 8 F199 + 1qhx A 173 A H -54.827 -29.593 -179.140 0.007 0.879 11.186 6 0.000 P 8 F199 + 1qhx A 174 A L -66.730 -19.188 179.877 0.007 0.879 11.186 6 0.000 P 8 F199 + + 1arb _ 66 A H -60.525 -38.031 -176.532 0.008 0.784 13.672 6 0.000 P 8 F200 + 1arb _ 67 A H -69.396 -22.706 -175.594 0.008 0.784 13.672 6 0.000 P 8 F200 + 1arb _ 68 S L -85.976 -2.557 -174.127 0.008 0.784 13.672 6 0.000 P 8 F200 + diff --git a/notebooks/inputs/test_in.pdb b/notebooks/inputs/test_in.pdb new file mode 100644 index 0000000..23f7fe4 --- /dev/null +++ b/notebooks/inputs/test_in.pdb @@ -0,0 +1,1938 @@ +ATOM 1 N ASP A 1 0.229 36.012 74.172 +ATOM 2 CA ASP A 1 0.041 35.606 75.594 +ATOM 3 C ASP A 1 -0.096 36.849 76.498 +ATOM 4 O ASP A 1 -0.951 36.895 77.382 +ATOM 5 CB ASP A 1 1.225 34.718 76.092 +ATOM 6 CG ASP A 1 2.159 34.156 74.999 +ATOM 7 OD1 ASP A 1 1.688 33.361 74.151 +ATOM 8 OD2 ASP A 1 3.378 34.497 75.007 +ATOM 9 1H ASP A 1 1.056 35.740 73.680 +ATOM 10 2H ASP A 1 -0.430 35.723 73.478 +ATOM 11 3H ASP A 1 0.251 36.981 73.928 +ATOM 12 HA ASP A 1 -0.884 35.037 75.696 +ATOM 13 1HB ASP A 1 1.839 35.199 76.854 +ATOM 14 2HB ASP A 1 0.670 33.892 76.539 +ATOM 15 N ALA A 2 0.764 37.858 76.239 +ATOM 16 CA ALA A 2 0.778 39.078 77.028 +ATOM 17 C ALA A 2 -0.624 39.484 77.368 +ATOM 18 O ALA A 2 -0.925 39.776 78.527 +ATOM 19 CB ALA A 2 1.474 40.216 76.301 +ATOM 20 H ALA A 2 1.417 37.762 75.474 +ATOM 21 HA ALA A 2 1.307 38.885 77.961 +ATOM 22 1HB ALA A 2 1.461 41.108 76.927 +ATOM 23 2HB ALA A 2 2.506 39.936 76.090 +ATOM 24 3HB ALA A 2 0.955 40.422 75.367 +ATOM 25 N ILE A 3 -1.497 39.472 76.368 +ATOM 26 CA ILE A 3 -2.894 39.862 76.581 +ATOM 27 C ILE A 3 -3.681 38.874 77.494 +ATOM 28 O ILE A 3 -4.440 39.307 78.357 +ATOM 29 CB ILE A 3 -3.640 40.060 75.221 +ATOM 30 CG1 ILE A 3 -5.143 40.243 75.468 +ATOM 31 CG2 ILE A 3 -3.373 38.888 74.282 +ATOM 32 CD1 ILE A 3 -5.960 38.974 75.360 +ATOM 33 H ILE A 3 -1.194 39.190 75.447 +ATOM 34 HA ILE A 3 -2.951 40.808 77.118 +ATOM 35 HB ILE A 3 -3.282 40.975 74.750 +ATOM 36 1HG1 ILE A 3 -5.259 40.657 76.469 +ATOM 37 2HG1 ILE A 3 -5.506 40.963 74.734 +ATOM 38 1HG2 ILE A 3 -3.902 39.046 73.343 +ATOM 39 2HG2 ILE A 3 -2.304 38.814 74.088 +ATOM 40 3HG2 ILE A 3 -3.723 37.964 74.744 +ATOM 41 1HD1 ILE A 3 -7.010 39.199 75.549 +ATOM 42 2HD1 ILE A 3 -5.854 38.556 74.358 +ATOM 43 3HD1 ILE A 3 -5.608 38.250 76.094 +ATOM 44 N THR A 4 -3.486 37.570 77.328 +ATOM 45 CA THR A 4 -4.225 36.591 78.124 +ATOM 46 C THR A 4 -3.547 36.333 79.464 +ATOM 47 O THR A 4 -4.214 36.142 80.489 +ATOM 48 CB THR A 4 -4.343 35.276 77.345 +ATOM 49 OG1 THR A 4 -4.907 34.235 78.157 +ATOM 50 CG2 THR A 4 -2.968 34.868 76.863 +ATOM 51 H THR A 4 -2.817 37.250 76.642 +ATOM 52 HA THR A 4 -5.218 36.977 78.354 +ATOM 53 HB THR A 4 -4.999 35.429 76.488 +ATOM 54 HG1 THR A 4 -4.968 33.426 77.643 +ATOM 55 1HG2 THR A 4 -3.041 33.933 76.307 +ATOM 56 2HG2 THR A 4 -2.564 35.646 76.215 +ATOM 57 3HG2 THR A 4 -2.309 34.731 77.720 +ATOM 58 N ILE A 5 -2.220 36.307 79.463 +ATOM 59 CA ILE A 5 -1.508 36.121 80.712 +ATOM 60 C ILE A 5 -1.765 37.303 81.617 +ATOM 61 O ILE A 5 -1.912 37.119 82.808 +ATOM 62 CB ILE A 5 0.010 35.998 80.515 +ATOM 63 CG1 ILE A 5 0.349 34.580 80.084 +ATOM 64 CG2 ILE A 5 0.744 36.360 81.808 +ATOM 65 CD1 ILE A 5 -0.241 33.514 80.988 +ATOM 66 H ILE A 5 -1.710 36.416 78.598 +ATOM 67 HA ILE A 5 -1.892 35.254 81.247 +ATOM 68 HB ILE A 5 0.319 36.663 79.709 +ATOM 69 1HG1 ILE A 5 -0.029 34.450 79.070 +ATOM 70 2HG1 ILE A 5 1.436 34.494 80.079 +ATOM 71 1HG2 ILE A 5 1.819 36.268 81.654 +ATOM 72 2HG2 ILE A 5 0.504 37.385 82.088 +ATOM 73 3HG2 ILE A 5 0.433 35.684 82.605 +ATOM 74 1HD1 ILE A 5 0.042 32.527 80.621 +ATOM 75 2HD1 ILE A 5 0.138 33.645 82.002 +ATOM 76 3HD1 ILE A 5 -1.327 33.600 80.993 +ATOM 77 N HIS A 6 -1.792 38.521 81.023 +ATOM 78 CA HIS A 6 -2.050 39.765 81.771 +ATOM 79 C HIS A 6 -3.436 39.741 82.387 +ATOM 80 O HIS A 6 -3.727 40.494 83.318 +ATOM 81 CB HIS A 6 -1.906 41.013 80.883 +ATOM 82 CG HIS A 6 -0.503 41.542 80.888 +ATOM 83 ND1 HIS A 6 0.606 40.717 81.095 +ATOM 84 CD2 HIS A 6 0.005 42.792 80.662 +ATOM 85 CE1 HIS A 6 1.718 41.419 80.982 +ATOM 86 NE2 HIS A 6 1.392 42.675 80.722 +ATOM 87 H HIS A 6 -1.629 38.579 80.028 +ATOM 88 HA HIS A 6 -1.341 39.851 82.594 +ATOM 89 1HB HIS A 6 -2.163 40.772 79.851 +ATOM 90 2HB HIS A 6 -2.559 41.807 81.243 +ATOM 91 HD2 HIS A 6 -0.463 43.757 80.465 +ATOM 92 HE1 HIS A 6 2.690 40.941 81.102 +ATOM 93 HE2 HIS A 6 2.044 43.435 80.587 +ATOM 94 N SER A 7 -4.279 38.850 81.877 +ATOM 95 CA SER A 7 -5.622 38.681 82.392 +ATOM 96 C SER A 7 -5.672 37.661 83.550 +ATOM 97 O SER A 7 -6.102 38.000 84.643 +ATOM 98 CB SER A 7 -6.564 38.263 81.271 +ATOM 99 OG SER A 7 -7.690 37.609 81.821 +ATOM 100 H SER A 7 -3.974 38.273 81.106 +ATOM 101 HA SER A 7 -6.084 39.616 82.712 +ATOM 102 1HB SER A 7 -6.874 39.154 80.726 +ATOM 103 2HB SER A 7 -6.030 37.594 80.597 +ATOM 104 HG SER A 7 -8.284 37.346 81.114 +ATOM 105 N ILE A 8 -5.251 36.411 83.296 +ATOM 106 CA ILE A 8 -5.161 35.383 84.352 +ATOM 107 C ILE A 8 -4.589 35.961 85.675 +ATOM 108 O ILE A 8 -4.994 35.580 86.770 +ATOM 109 CB ILE A 8 -4.289 34.199 83.887 +ATOM 110 CG1 ILE A 8 -4.831 32.940 84.495 +ATOM 111 CG2 ILE A 8 -2.840 34.402 84.273 +ATOM 112 CD1 ILE A 8 -6.327 32.842 84.380 +ATOM 113 H ILE A 8 -4.987 36.166 82.352 +ATOM 114 HA ILE A 8 -6.153 35.022 84.621 +ATOM 115 HB ILE A 8 -4.368 34.103 82.805 +ATOM 116 1HG1 ILE A 8 -4.360 32.103 83.981 +ATOM 117 2HG1 ILE A 8 -4.535 32.934 85.544 +ATOM 118 1HG2 ILE A 8 -2.250 33.551 83.933 +ATOM 119 2HG2 ILE A 8 -2.464 35.313 83.809 +ATOM 120 3HG2 ILE A 8 -2.760 34.488 85.357 +ATOM 121 1HD1 ILE A 8 -6.668 31.912 84.836 +ATOM 122 2HD1 ILE A 8 -6.788 33.687 84.892 +ATOM 123 3HD1 ILE A 8 -6.613 32.855 83.329 +ATOM 124 N LEU A 9 -3.636 36.868 85.544 +ATOM 125 CA LEU A 9 -3.105 37.610 86.674 +ATOM 126 C LEU A 9 -4.271 38.274 87.507 +ATOM 127 O LEU A 9 -4.384 38.078 88.731 +ATOM 128 CB LEU A 9 -2.136 38.705 86.149 +ATOM 129 CG LEU A 9 -0.607 38.429 86.152 +ATOM 130 CD1 LEU A 9 -0.286 37.060 86.720 +ATOM 131 CD2 LEU A 9 -0.040 38.558 84.753 +ATOM 132 H LEU A 9 -3.263 37.052 84.623 +ATOM 133 HA LEU A 9 -2.588 36.928 87.348 +ATOM 134 1HB LEU A 9 -2.476 38.762 85.116 +ATOM 135 2HB LEU A 9 -2.305 39.663 86.640 +ATOM 136 HG LEU A 9 -0.138 39.211 86.750 +ATOM 137 1HD1 LEU A 9 0.793 36.903 86.706 +ATOM 138 2HD1 LEU A 9 -0.647 36.998 87.747 +ATOM 139 3HD1 LEU A 9 -0.771 36.293 86.117 +ATOM 140 1HD2 LEU A 9 1.032 38.362 84.776 +ATOM 141 2HD2 LEU A 9 -0.527 37.838 84.095 +ATOM 142 3HD2 LEU A 9 -0.216 39.567 84.380 +ATOM 143 N ASP A 10 -5.155 39.059 86.852 +ATOM 144 CA ASP A 10 -6.240 39.725 87.589 +ATOM 145 C ASP A 10 -7.134 38.708 88.198 +ATOM 146 O ASP A 10 -7.532 38.824 89.346 +ATOM 147 CB ASP A 10 -7.079 40.634 86.683 +ATOM 148 CG ASP A 10 -6.281 41.787 86.122 +ATOM 149 OD1 ASP A 10 -5.611 41.580 85.091 +ATOM 150 OD2 ASP A 10 -6.311 42.897 86.712 +ATOM 151 H ASP A 10 -5.070 39.189 85.854 +ATOM 152 HA ASP A 10 -5.823 40.317 88.404 +ATOM 153 1HB ASP A 10 -7.591 40.098 85.884 +ATOM 154 2HB ASP A 10 -7.811 41.000 87.404 +ATOM 155 N TRP A 11 -7.438 37.691 87.434 +ATOM 156 CA TRP A 11 -8.307 36.699 87.982 +ATOM 157 C TRP A 11 -7.701 36.101 89.223 +ATOM 158 O TRP A 11 -8.432 35.736 90.140 +ATOM 159 CB TRP A 11 -8.620 35.581 87.000 +ATOM 160 CG TRP A 11 -9.535 34.551 87.595 +ATOM 161 CD1 TRP A 11 -10.902 34.633 87.706 +ATOM 162 CD2 TRP A 11 -9.170 33.258 88.106 +ATOM 163 NE1 TRP A 11 -11.406 33.470 88.256 +ATOM 164 CE2 TRP A 11 -10.362 32.614 88.513 +ATOM 165 CE3 TRP A 11 -7.959 32.591 88.270 +ATOM 166 CZ2 TRP A 11 -10.372 31.333 89.063 +ATOM 167 CZ3 TRP A 11 -7.970 31.314 88.814 +ATOM 168 CH2 TRP A 11 -9.171 30.699 89.203 +ATOM 169 H TRP A 11 -7.073 37.611 86.496 +ATOM 170 HA TRP A 11 -9.252 37.156 88.276 +ATOM 171 1HB TRP A 11 -9.113 35.983 86.114 +ATOM 172 2HB TRP A 11 -7.702 35.072 86.705 +ATOM 173 HD1 TRP A 11 -11.370 35.554 87.363 +ATOM 174 HE1 TRP A 11 -12.381 33.280 88.440 +ATOM 175 HE3 TRP A 11 -7.000 33.024 87.988 +ATOM 176 HZ2 TRP A 11 -11.326 30.893 89.354 +ATOM 177 HZ3 TRP A 11 -7.016 30.800 88.932 +ATOM 178 HH2 TRP A 11 -9.142 29.695 89.626 +ATOM 179 N ILE A 12 -6.366 35.987 89.259 +ATOM 180 CA ILE A 12 -5.731 35.400 90.422 +ATOM 181 C ILE A 12 -5.867 36.305 91.637 +ATOM 182 O ILE A 12 -6.307 35.859 92.684 +ATOM 183 CB ILE A 12 -4.239 35.121 90.193 +ATOM 184 CG1 ILE A 12 -4.066 33.948 89.214 +ATOM 185 CG2 ILE A 12 -3.582 34.802 91.529 +ATOM 186 CD1 ILE A 12 -2.645 33.725 88.744 +ATOM 187 H ILE A 12 -5.807 36.308 88.482 +ATOM 188 HA ILE A 12 -6.232 34.476 90.708 +ATOM 189 HB ILE A 12 -3.782 35.993 89.726 +ATOM 190 1HG1 ILE A 12 -4.420 33.050 89.718 +ATOM 191 2HG1 ILE A 12 -4.699 34.151 88.350 +ATOM 192 1HG2 ILE A 12 -2.522 34.602 91.375 +ATOM 193 2HG2 ILE A 12 -3.696 35.650 92.202 +ATOM 194 3HG2 ILE A 12 -4.056 33.924 91.968 +ATOM 195 1HD1 ILE A 12 -2.617 32.879 88.057 +ATOM 196 2HD1 ILE A 12 -2.285 34.619 88.233 +ATOM 197 3HD1 ILE A 12 -2.006 33.516 89.601 +ATOM 198 N GLU A 13 -5.495 37.573 91.501 +ATOM 199 CA GLU A 13 -5.566 38.475 92.638 +ATOM 200 C GLU A 13 -7.019 38.636 93.045 +ATOM 201 O GLU A 13 -7.358 38.884 94.203 +ATOM 202 CB GLU A 13 -4.954 39.832 92.269 +ATOM 203 CG GLU A 13 -3.662 40.227 92.990 +ATOM 204 CD GLU A 13 -2.468 39.361 92.642 +ATOM 205 OE1 GLU A 13 -2.071 39.280 91.445 +ATOM 206 OE2 GLU A 13 -1.920 38.765 93.564 +ATOM 207 H GLU A 13 -5.163 37.910 90.608 +ATOM 208 HA GLU A 13 -5.031 38.045 93.485 +ATOM 209 1HB GLU A 13 -4.752 39.810 91.198 +ATOM 210 2HB GLU A 13 -5.708 40.590 92.481 +ATOM 211 1HG GLU A 13 -3.376 41.266 92.829 +ATOM 212 2HG GLU A 13 -3.899 40.075 94.042 +ATOM 213 N ASP A 14 -7.880 38.492 92.083 +ATOM 214 CA ASP A 14 -9.309 38.541 92.343 +ATOM 215 C ASP A 14 -9.760 37.212 92.958 +ATOM 216 O ASP A 14 -10.950 36.913 93.029 +ATOM 217 CB ASP A 14 -10.045 38.809 91.021 +ATOM 218 CG ASP A 14 -10.473 40.270 90.876 +ATOM 219 OD1 ASP A 14 -10.859 40.885 91.904 +ATOM 220 OD2 ASP A 14 -10.429 40.805 89.735 +ATOM 221 H ASP A 14 -7.551 38.344 91.140 +ATOM 222 HA ASP A 14 -9.526 39.326 93.068 +ATOM 223 1HB ASP A 14 -9.491 38.482 90.141 +ATOM 224 2HB ASP A 14 -10.920 38.173 91.157 +ATOM 225 N ASN A 15 -8.790 36.416 93.443 +ATOM 226 CA ASN A 15 -9.118 35.122 94.007 +ATOM 227 C ASN A 15 -8.308 34.728 95.263 +ATOM 228 O ASN A 15 -8.874 34.790 96.361 +ATOM 229 CB ASN A 15 -9.043 34.036 92.934 +ATOM 230 CG ASN A 15 -10.388 33.780 92.254 +ATOM 231 OD1 ASN A 15 -11.292 33.172 92.844 +ATOM 232 ND2 ASN A 15 -10.532 34.242 91.012 +ATOM 233 H ASN A 15 -7.828 36.722 93.414 +ATOM 234 HA ASN A 15 -10.157 35.116 94.340 +ATOM 235 1HB ASN A 15 -8.247 34.042 92.188 +ATOM 236 2HB ASN A 15 -8.856 33.244 93.659 +ATOM 237 1HD2 ASN A 15 -11.393 34.101 90.523 +ATOM 238 2HD2 ASN A 15 -9.780 34.730 90.569 +ATOM 239 N LEU A 16 -7.003 34.350 95.141 +ATOM 240 CA LEU A 16 -6.217 33.806 96.304 +ATOM 241 C LEU A 16 -6.992 33.866 97.582 +ATOM 242 O LEU A 16 -7.299 32.833 98.164 +ATOM 243 CB LEU A 16 -4.852 34.501 96.542 +ATOM 244 CG LEU A 16 -4.570 35.855 95.916 +ATOM 245 CD1 LEU A 16 -4.025 36.780 96.993 +ATOM 246 CD2 LEU A 16 -3.542 35.707 94.823 +ATOM 247 H LEU A 16 -6.550 34.438 94.243 +ATOM 248 HA LEU A 16 -5.996 32.753 96.134 +ATOM 249 1HB LEU A 16 -4.904 34.629 97.622 +ATOM 250 2HB LEU A 16 -4.017 33.846 96.294 +ATOM 251 HG LEU A 16 -5.509 36.221 95.499 +ATOM 252 1HD1 LEU A 16 -3.816 37.759 96.561 +ATOM 253 2HD1 LEU A 16 -4.762 36.885 97.789 +ATOM 254 3HD1 LEU A 16 -3.106 36.361 97.401 +ATOM 255 1HD2 LEU A 16 -3.344 36.682 94.376 +ATOM 256 2HD2 LEU A 16 -2.620 35.305 95.242 +ATOM 257 3HD2 LEU A 16 -3.919 35.028 94.058 +ATOM 258 N GLU A 17 -7.322 35.098 97.965 +ATOM 259 CA GLU A 17 -8.069 35.444 99.176 +ATOM 260 C GLU A 17 -9.086 34.406 99.626 +ATOM 261 O GLU A 17 -9.742 34.595 100.630 +ATOM 262 CB GLU A 17 -8.744 36.813 99.025 +ATOM 263 CG GLU A 17 -8.250 37.846 100.037 +ATOM 264 CD GLU A 17 -9.095 37.867 101.296 +ATOM 265 OE1 GLU A 17 -10.008 37.019 101.401 +ATOM 266 OE2 GLU A 17 -8.852 38.730 102.174 +ATOM 267 H GLU A 17 -7.032 35.860 97.369 +ATOM 268 HA GLU A 17 -7.384 35.539 100.019 +ATOM 269 1HB GLU A 17 -8.540 37.158 98.011 +ATOM 270 2HB GLU A 17 -9.816 36.655 99.147 +ATOM 271 1HG GLU A 17 -7.205 37.714 100.317 +ATOM 272 2HG GLU A 17 -8.368 38.794 99.514 +ATOM 273 N SER A 18 -9.243 33.333 98.901 +ATOM 274 CA SER A 18 -10.067 32.262 99.383 +ATOM 275 C SER A 18 -9.822 30.990 98.618 +ATOM 276 O SER A 18 -9.717 29.913 99.189 +ATOM 277 CB SER A 18 -11.559 32.633 99.328 +ATOM 278 OG SER A 18 -12.253 32.160 100.479 +ATOM 279 H SER A 18 -8.786 33.256 98.004 +ATOM 280 HA SER A 18 -9.954 32.076 100.452 +ATOM 281 1HB SER A 18 -11.646 33.718 99.274 +ATOM 282 2HB SER A 18 -11.997 32.190 98.435 +ATOM 283 HG SER A 18 -11.869 32.552 101.267 +ATOM 284 N PRO A 19 -9.651 31.074 97.320 +ATOM 285 CA PRO A 19 -9.453 29.902 96.511 +ATOM 286 C PRO A 19 -8.188 29.194 96.819 +ATOM 287 O PRO A 19 -7.238 29.786 97.327 +ATOM 288 CB PRO A 19 -9.427 30.417 95.080 +ATOM 289 CG PRO A 19 -9.000 31.827 95.204 +ATOM 290 CD PRO A 19 -9.563 32.300 96.518 +ATOM 291 HA PRO A 19 -10.199 29.257 96.654 +ATOM 292 1HB PRO A 19 -8.714 29.952 94.745 +ATOM 293 2HB PRO A 19 -10.271 30.412 94.886 +ATOM 294 1HG PRO A 19 -8.172 31.843 95.381 +ATOM 295 2HG PRO A 19 -9.527 32.333 94.617 +ATOM 296 1HD PRO A 19 -8.959 32.854 97.005 +ATOM 297 2HD PRO A 19 -10.471 32.581 96.457 +ATOM 298 N LEU A 20 -8.208 27.928 96.496 +ATOM 299 CA LEU A 20 -7.036 27.110 96.542 +ATOM 300 C LEU A 20 -6.231 27.367 95.275 +ATOM 301 O LEU A 20 -5.145 26.826 95.101 +ATOM 302 CB LEU A 20 -7.421 25.629 96.640 +ATOM 303 CG LEU A 20 -8.788 25.313 97.268 +ATOM 304 CD1 LEU A 20 -8.828 23.858 97.742 +ATOM 305 CD2 LEU A 20 -9.085 26.261 98.424 +ATOM 306 H LEU A 20 -9.081 27.513 96.204 +ATOM 307 HA LEU A 20 -6.423 27.399 97.395 +ATOM 308 1HB LEU A 20 -7.441 25.381 95.580 +ATOM 309 2HB LEU A 20 -6.647 25.043 97.136 +ATOM 310 HG LEU A 20 -9.545 25.501 96.507 +ATOM 311 1HD1 LEU A 20 -9.801 23.646 98.185 +ATOM 312 2HD1 LEU A 20 -8.664 23.194 96.893 +ATOM 313 3HD1 LEU A 20 -8.049 23.696 98.486 +ATOM 314 1HD2 LEU A 20 -10.058 26.018 98.852 +ATOM 315 2HD2 LEU A 20 -8.315 26.156 99.189 +ATOM 316 3HD2 LEU A 20 -9.096 27.288 98.059 +ATOM 317 N SER A 21 -6.761 28.204 94.401 +ATOM 318 CA SER A 21 -6.056 28.547 93.160 +ATOM 319 C SER A 21 -4.901 27.574 92.780 +ATOM 320 O SER A 21 -3.756 27.977 92.642 +ATOM 321 CB SER A 21 -5.523 29.978 93.243 +ATOM 322 OG SER A 21 -6.227 30.803 92.334 +ATOM 323 H SER A 21 -7.665 28.614 94.589 +ATOM 324 HA SER A 21 -6.717 28.635 92.297 +ATOM 325 1HB SER A 21 -5.658 30.341 94.262 +ATOM 326 2HB SER A 21 -4.462 29.970 92.999 +ATOM 327 HG SER A 21 -5.889 31.700 92.389 +ATOM 328 N LEU A 22 -5.226 26.297 92.596 +ATOM 329 CA LEU A 22 -4.238 25.315 92.173 +ATOM 330 C LEU A 22 -4.056 25.388 90.672 +ATOM 331 O LEU A 22 -4.921 25.875 89.981 +ATOM 332 CB LEU A 22 -4.694 23.922 92.509 +ATOM 333 CG LEU A 22 -6.080 23.572 92.014 +ATOM 334 CD1 LEU A 22 -6.113 22.119 91.581 +ATOM 335 CD2 LEU A 22 -7.133 23.847 93.100 +ATOM 336 H LEU A 22 -6.179 26.002 92.753 +ATOM 337 HA LEU A 22 -3.275 25.548 92.626 +ATOM 338 1HB LEU A 22 -3.944 23.353 91.962 +ATOM 339 2HB LEU A 22 -4.602 23.713 93.575 +ATOM 340 HG LEU A 22 -6.306 24.242 91.184 +ATOM 341 1HD1 LEU A 22 -7.112 21.868 91.224 +ATOM 342 2HD1 LEU A 22 -5.392 21.962 90.778 +ATOM 343 3HD1 LEU A 22 -5.859 21.482 92.427 +ATOM 344 1HD2 LEU A 22 -8.122 23.588 92.721 +ATOM 345 2HD2 LEU A 22 -6.913 23.245 93.982 +ATOM 346 3HD2 LEU A 22 -7.113 24.903 93.368 +ATOM 347 N GLU A 23 -2.962 24.851 90.161 +ATOM 348 CA GLU A 23 -2.651 24.912 88.724 +ATOM 349 C GLU A 23 -3.840 24.473 87.846 +ATOM 350 O GLU A 23 -4.072 25.021 86.741 +ATOM 351 CB GLU A 23 -1.438 24.009 88.483 +ATOM 352 CG GLU A 23 -0.463 24.515 87.450 +ATOM 353 CD GLU A 23 0.346 25.637 88.023 +ATOM 354 OE1 GLU A 23 -0.220 26.739 88.165 +ATOM 355 OE2 GLU A 23 1.532 25.411 88.360 +ATOM 356 H GLU A 23 -2.316 24.382 90.779 +ATOM 357 HA GLU A 23 -2.431 25.941 88.437 +ATOM 358 1HB GLU A 23 -0.924 23.905 89.439 +ATOM 359 2HB GLU A 23 -1.821 23.038 88.168 +ATOM 360 1HG GLU A 23 0.193 23.739 87.056 +ATOM 361 2HG GLU A 23 -1.105 24.886 86.652 +ATOM 362 N LYS A 24 -4.567 23.455 88.327 +ATOM 363 CA LYS A 24 -5.720 22.948 87.615 +ATOM 364 C LYS A 24 -6.789 24.024 87.585 +ATOM 365 O LYS A 24 -7.122 24.526 86.529 +ATOM 366 CB LYS A 24 -6.247 21.687 88.284 +ATOM 367 CG LYS A 24 -7.048 20.818 87.352 +ATOM 368 CD LYS A 24 -6.380 19.471 87.156 +ATOM 369 CE LYS A 24 -7.126 18.413 87.943 +ATOM 370 NZ LYS A 24 -8.492 18.900 88.310 +ATOM 371 H LYS A 24 -4.304 23.032 89.206 +ATOM 372 HA LYS A 24 -5.447 22.723 86.583 +ATOM 373 1HB LYS A 24 -5.382 21.139 88.658 +ATOM 374 2HB LYS A 24 -6.865 22.005 89.124 +ATOM 375 1HG LYS A 24 -8.042 20.676 87.779 +ATOM 376 2HG LYS A 24 -7.135 21.327 86.393 +ATOM 377 1HD LYS A 24 -6.390 19.230 86.092 +ATOM 378 2HD LYS A 24 -5.349 19.541 87.501 +ATOM 379 1HE LYS A 24 -7.199 17.517 87.328 +ATOM 380 2HE LYS A 24 -6.553 18.189 88.843 +ATOM 381 1HZ LYS A 24 -8.975 18.184 88.834 +ATOM 382 2HZ LYS A 24 -8.412 19.734 88.874 +ATOM 383 3HZ LYS A 24 -9.011 19.111 87.470 +ATOM 384 N VAL A 25 -7.312 24.398 88.749 +ATOM 385 CA VAL A 25 -8.350 25.442 88.813 +ATOM 386 C VAL A 25 -7.917 26.651 87.998 +ATOM 387 O VAL A 25 -8.727 27.333 87.370 +ATOM 388 CB VAL A 25 -8.655 25.868 90.292 +ATOM 389 CG1 VAL A 25 -9.375 27.207 90.366 +ATOM 390 CG2 VAL A 25 -9.514 24.804 90.975 +ATOM 391 H VAL A 25 -6.993 23.960 89.602 +ATOM 392 HA VAL A 25 -9.282 25.103 88.360 +ATOM 393 HB VAL A 25 -7.715 25.947 90.839 +ATOM 394 1HG1 VAL A 25 -9.565 27.461 91.409 +ATOM 395 2HG1 VAL A 25 -8.754 27.979 89.912 +ATOM 396 3HG1 VAL A 25 -10.322 27.141 89.831 +ATOM 397 1HG2 VAL A 25 -9.721 25.106 92.001 +ATOM 398 2HG2 VAL A 25 -10.453 24.693 90.433 +ATOM 399 3HG2 VAL A 25 -8.981 23.853 90.978 +ATOM 400 N SER A 26 -6.631 26.905 87.977 +ATOM 401 CA SER A 26 -6.139 28.037 87.226 +ATOM 402 C SER A 26 -6.131 27.689 85.747 +ATOM 403 O SER A 26 -6.307 28.562 84.885 +ATOM 404 CB SER A 26 -4.751 28.381 87.721 +ATOM 405 OG SER A 26 -4.488 29.734 87.480 +ATOM 406 H SER A 26 -5.988 26.313 88.483 +ATOM 407 HA SER A 26 -6.699 28.955 87.410 +ATOM 408 1HB SER A 26 -4.701 28.172 88.789 +ATOM 409 2HB SER A 26 -4.028 27.758 87.196 +ATOM 410 HG SER A 26 -3.607 29.949 87.795 +ATOM 411 N GLU A 27 -5.938 26.393 85.474 +ATOM 412 CA GLU A 27 -5.984 25.868 84.118 +ATOM 413 C GLU A 27 -7.320 26.235 83.458 +ATOM 414 O GLU A 27 -7.320 26.861 82.413 +ATOM 415 CB GLU A 27 -5.811 24.340 84.134 +ATOM 416 CG GLU A 27 -6.734 23.592 83.151 +ATOM 417 CD GLU A 27 -7.507 22.395 83.747 +ATOM 418 OE1 GLU A 27 -6.925 21.288 83.832 +ATOM 419 OE2 GLU A 27 -8.707 22.554 84.103 +ATOM 420 H GLU A 27 -5.754 25.757 86.237 +ATOM 421 HA GLU A 27 -5.195 26.323 83.518 +ATOM 422 1HB GLU A 27 -4.770 24.135 83.885 +ATOM 423 2HB GLU A 27 -6.014 24.007 85.152 +ATOM 424 1HG GLU A 27 -7.469 24.237 82.670 +ATOM 425 2HG GLU A 27 -6.047 23.203 82.400 +ATOM 426 N ARG A 28 -8.447 25.836 84.110 +ATOM 427 CA ARG A 28 -9.820 26.077 83.627 +ATOM 428 C ARG A 28 -9.881 27.308 82.782 +ATOM 429 O ARG A 28 -10.401 27.301 81.680 +ATOM 430 CB ARG A 28 -10.806 26.278 84.783 +ATOM 431 CG ARG A 28 -11.022 27.748 85.191 +ATOM 432 CD ARG A 28 -12.354 27.983 85.903 +ATOM 433 NE ARG A 28 -12.372 27.454 87.283 +ATOM 434 CZ ARG A 28 -13.007 28.028 88.332 +ATOM 435 NH1 ARG A 28 -13.685 29.174 88.170 +ATOM 436 NH2 ARG A 28 -12.955 27.461 89.538 +ATOM 437 H ARG A 28 -8.335 25.342 84.984 +ATOM 438 HA ARG A 28 -10.140 25.248 82.995 +ATOM 439 1HB ARG A 28 -11.755 25.845 84.470 +ATOM 440 2HB ARG A 28 -10.415 25.720 85.634 +ATOM 441 1HG ARG A 28 -10.214 28.045 85.860 +ATOM 442 2HG ARG A 28 -10.994 28.364 84.292 +ATOM 443 1HD ARG A 28 -12.548 29.054 85.947 +ATOM 444 2HD ARG A 28 -13.148 27.493 85.340 +ATOM 445 HE ARG A 28 -11.939 26.621 87.660 +ATOM 446 1HH1 ARG A 28 -13.723 29.611 87.260 +ATOM 447 2HH1 ARG A 28 -14.155 29.595 88.958 +ATOM 448 1HH2 ARG A 28 -12.440 26.601 89.667 +ATOM 449 2HH2 ARG A 28 -13.429 27.893 90.317 +ATOM 450 N SER A 29 -9.376 28.378 83.293 +ATOM 451 CA SER A 29 -9.383 29.551 82.511 +ATOM 452 C SER A 29 -8.232 29.533 81.483 +ATOM 453 O SER A 29 -7.062 29.764 81.806 +ATOM 454 CB SER A 29 -9.358 30.706 83.477 +ATOM 455 OG SER A 29 -10.324 30.446 84.477 +ATOM 456 H SER A 29 -8.987 28.376 84.225 +ATOM 457 HA SER A 29 -10.334 29.729 82.006 +ATOM 458 1HB SER A 29 -8.358 30.781 83.904 +ATOM 459 2HB SER A 29 -9.589 31.621 82.933 +ATOM 460 HG SER A 29 -10.331 31.168 85.110 +ATOM 461 N GLY A 30 -8.576 29.184 80.234 +ATOM 462 CA GLY A 30 -7.579 29.159 79.194 +ATOM 463 C GLY A 30 -7.272 27.763 78.664 +ATOM 464 O GLY A 30 -8.173 26.954 78.410 +ATOM 465 H GLY A 30 -9.533 28.939 80.023 +ATOM 466 1HA GLY A 30 -7.925 29.762 78.354 +ATOM 467 2HA GLY A 30 -6.650 29.576 79.581 +ATOM 468 N TYR A 31 -5.978 27.483 78.542 +ATOM 469 CA TYR A 31 -5.468 26.247 77.973 +ATOM 470 C TYR A 31 -5.170 25.164 79.020 +ATOM 471 O TYR A 31 -5.774 25.163 80.100 +ATOM 472 CB TYR A 31 -4.198 26.582 77.211 +ATOM 473 CG TYR A 31 -4.281 27.874 76.440 +ATOM 474 CD1 TYR A 31 -4.537 29.094 77.073 +ATOM 475 CD2 TYR A 31 -4.065 27.874 75.064 +ATOM 476 CE1 TYR A 31 -4.614 30.274 76.339 +ATOM 477 CE2 TYR A 31 -4.140 29.053 74.326 +ATOM 478 CZ TYR A 31 -4.400 30.255 74.967 +ATOM 479 OH TYR A 31 -4.511 31.421 74.230 +ATOM 480 H TYR A 31 -5.311 28.169 78.864 +ATOM 481 HA TYR A 31 -6.214 25.809 77.310 +ATOM 482 1HB TYR A 31 -3.390 26.642 77.941 +ATOM 483 2HB TYR A 31 -4.007 25.757 76.525 +ATOM 484 HD1 TYR A 31 -4.677 29.106 78.154 +ATOM 485 HD2 TYR A 31 -3.835 26.931 74.567 +ATOM 486 HE1 TYR A 31 -4.841 31.217 76.835 +ATOM 487 HE2 TYR A 31 -3.995 29.030 73.246 +ATOM 488 HH TYR A 31 -4.391 31.282 73.287 +ATOM 489 N SER A 32 -4.233 24.237 78.666 +ATOM 490 CA SER A 32 -3.769 23.115 79.519 +ATOM 491 C SER A 32 -2.790 23.622 80.552 +ATOM 492 O SER A 32 -2.050 24.589 80.304 +ATOM 493 CB SER A 32 -3.058 22.051 78.673 +ATOM 494 OG SER A 32 -1.808 22.551 78.205 +ATOM 495 H SER A 32 -3.821 24.322 77.748 +ATOM 496 HA SER A 32 -4.583 22.569 79.997 +ATOM 497 1HB SER A 32 -2.898 21.167 79.289 +ATOM 498 2HB SER A 32 -3.695 21.793 77.828 +ATOM 499 HG SER A 32 -1.958 23.333 77.668 +ATOM 500 N LYS A 33 -2.737 22.957 81.687 +ATOM 501 CA LYS A 33 -1.908 23.455 82.749 +ATOM 502 C LYS A 33 -0.489 23.682 82.282 +ATOM 503 O LYS A 33 0.085 24.714 82.578 +ATOM 504 CB LYS A 33 -1.918 22.501 83.903 +ATOM 505 CG LYS A 33 -1.565 21.101 83.513 +ATOM 506 CD LYS A 33 -1.543 20.213 84.743 +ATOM 507 CE LYS A 33 -2.975 19.894 85.145 +ATOM 508 NZ LYS A 33 -3.789 19.550 83.977 +ATOM 509 H LYS A 33 -3.272 22.109 81.809 +ATOM 510 HA LYS A 33 -2.281 24.423 83.085 +ATOM 511 1HB LYS A 33 -1.202 22.877 84.634 +ATOM 512 2HB LYS A 33 -2.920 22.527 84.331 +ATOM 513 1HG LYS A 33 -2.310 20.742 82.802 +ATOM 514 2HG LYS A 33 -0.585 21.111 83.038 +ATOM 515 1HD LYS A 33 -0.997 19.300 84.502 +ATOM 516 2HD LYS A 33 -1.028 20.742 85.544 +ATOM 517 1HE LYS A 33 -2.956 19.057 85.842 +ATOM 518 2HE LYS A 33 -3.393 20.770 85.642 +ATOM 519 1HZ LYS A 33 -4.733 19.344 84.273 +ATOM 520 2HZ LYS A 33 -3.801 20.329 83.333 +ATOM 521 3HZ LYS A 33 -3.395 18.740 83.519 +ATOM 522 N TRP A 34 0.041 22.728 81.517 +ATOM 523 CA TRP A 34 1.403 22.793 81.024 +ATOM 524 C TRP A 34 1.617 24.006 80.121 +ATOM 525 O TRP A 34 2.671 24.648 80.158 +ATOM 526 CB TRP A 34 1.711 21.507 80.270 +ATOM 527 CG TRP A 34 1.392 20.253 81.037 +ATOM 528 CD1 TRP A 34 2.139 19.715 82.044 +ATOM 529 CD2 TRP A 34 0.309 19.304 80.784 +ATOM 530 NE1 TRP A 34 1.610 18.499 82.437 +ATOM 531 CE2 TRP A 34 0.493 18.218 81.679 +ATOM 532 CE3 TRP A 34 -0.792 19.256 79.895 +ATOM 533 CZ2 TRP A 34 -0.372 17.113 81.721 +ATOM 534 CZ3 TRP A 34 -1.644 18.143 79.931 +ATOM 535 CH2 TRP A 34 -1.431 17.095 80.843 +ATOM 536 H TRP A 34 -0.527 21.930 81.272 +ATOM 537 HA TRP A 34 2.094 22.905 81.860 +ATOM 538 1HB TRP A 34 1.128 21.460 79.350 +ATOM 539 2HB TRP A 34 2.773 21.458 80.030 +ATOM 540 HD1 TRP A 34 3.001 20.289 82.378 +ATOM 541 HE1 TRP A 34 1.980 17.904 83.165 +ATOM 542 HE3 TRP A 34 -1.013 20.048 79.181 +ATOM 543 HZ2 TRP A 34 -0.176 16.318 82.441 +ATOM 544 HZ3 TRP A 34 -2.478 18.114 79.229 +ATOM 545 HH2 TRP A 34 -2.120 16.250 80.853 +ATOM 546 N HIS A 35 0.618 24.326 79.312 +ATOM 547 CA HIS A 35 0.721 25.471 78.403 +ATOM 548 C HIS A 35 0.637 26.798 79.141 +ATOM 549 O HIS A 35 1.546 27.622 79.035 +ATOM 550 CB HIS A 35 -0.373 25.401 77.328 +ATOM 551 CG HIS A 35 -0.225 26.481 76.274 +ATOM 552 ND1 HIS A 35 0.927 26.647 75.520 +ATOM 553 CD2 HIS A 35 -1.075 27.450 75.867 +ATOM 554 CE1 HIS A 35 0.774 27.670 74.708 +ATOM 555 NE2 HIS A 35 -0.441 28.172 74.903 +ATOM 556 H HIS A 35 -0.227 23.773 79.322 +ATOM 557 HA HIS A 35 1.693 25.461 77.910 +ATOM 558 1HB HIS A 35 -0.333 24.441 76.812 +ATOM 559 2HB HIS A 35 -1.355 25.527 77.783 +ATOM 560 HD2 HIS A 35 -2.090 27.717 76.163 +ATOM 561 HE1 HIS A 35 1.576 27.966 74.032 +ATOM 562 HE2 HIS A 35 -0.838 28.963 74.417 +ATOM 563 N LEU A 36 -0.485 27.015 79.840 +ATOM 564 CA LEU A 36 -0.656 28.197 80.681 +ATOM 565 C LEU A 36 0.649 28.478 81.407 +ATOM 566 O LEU A 36 1.092 29.605 81.502 +ATOM 567 CB LEU A 36 -1.756 27.952 81.708 +ATOM 568 CG LEU A 36 -2.153 29.146 82.577 +ATOM 569 CD1 LEU A 36 -2.267 30.394 81.727 +ATOM 570 CD2 LEU A 36 -3.463 28.851 83.293 +ATOM 571 H LEU A 36 -1.235 26.341 79.784 +ATOM 572 HA LEU A 36 -0.877 29.061 80.056 +ATOM 573 1HB LEU A 36 -2.574 27.702 81.035 +ATOM 574 2HB LEU A 36 -1.532 27.094 82.342 +ATOM 575 HG LEU A 36 -1.386 29.258 83.343 +ATOM 576 1HD1 LEU A 36 -2.550 31.238 82.356 +ATOM 577 2HD1 LEU A 36 -1.307 30.601 81.254 +ATOM 578 3HD1 LEU A 36 -3.026 30.243 80.960 +ATOM 579 1HD2 LEU A 36 -3.740 29.706 83.911 +ATOM 580 2HD2 LEU A 36 -4.246 28.665 82.558 +ATOM 581 3HD2 LEU A 36 -3.343 27.971 83.925 +ATOM 582 N GLN A 37 1.267 27.429 81.914 +ATOM 583 CA GLN A 37 2.511 27.563 82.614 +ATOM 584 C GLN A 37 3.587 28.077 81.684 +ATOM 585 O GLN A 37 4.329 29.012 82.027 +ATOM 586 CB GLN A 37 2.964 26.230 83.155 +ATOM 587 CG GLN A 37 2.138 25.673 84.282 +ATOM 588 CD GLN A 37 2.839 24.509 84.938 +ATOM 589 OE1 GLN A 37 3.901 24.679 85.562 +ATOM 590 NE2 GLN A 37 2.265 23.318 84.785 +ATOM 591 H GLN A 37 0.856 26.513 81.807 +ATOM 592 HA GLN A 37 2.404 28.298 83.411 +ATOM 593 1HB GLN A 37 2.948 25.529 82.320 +ATOM 594 2HB GLN A 37 3.990 26.362 83.498 +ATOM 595 1HG GLN A 37 1.693 26.301 85.054 +ATOM 596 2HG GLN A 37 1.352 25.288 83.631 +ATOM 597 1HE2 GLN A 37 2.681 22.505 85.196 +ATOM 598 2HE2 GLN A 37 1.418 23.234 84.260 +ATOM 599 N ARG A 38 3.719 27.430 80.521 +ATOM 600 CA ARG A 38 4.715 27.850 79.506 +ATOM 601 C ARG A 38 4.566 29.351 79.220 +ATOM 602 O ARG A 38 5.516 30.112 79.410 +ATOM 603 CB ARG A 38 4.539 27.033 78.188 +ATOM 604 CG ARG A 38 5.782 26.919 77.261 +ATOM 605 CD ARG A 38 5.438 26.302 75.890 +ATOM 606 NE ARG A 38 5.109 24.864 75.965 +ATOM 607 CZ ARG A 38 6.013 23.876 76.105 +ATOM 608 NH1 ARG A 38 7.313 24.155 76.144 +ATOM 609 NH2 ARG A 38 5.619 22.610 76.193 +ATOM 610 H ARG A 38 3.126 26.636 80.329 +ATOM 611 HA ARG A 38 5.723 27.694 79.891 +ATOM 612 1HB ARG A 38 4.234 26.028 78.475 +ATOM 613 2HB ARG A 38 3.737 27.509 77.624 +ATOM 614 1HG ARG A 38 6.193 27.917 77.107 +ATOM 615 2HG ARG A 38 6.526 26.293 77.755 +ATOM 616 1HD ARG A 38 4.578 26.824 75.473 +ATOM 617 2HD ARG A 38 6.292 26.420 75.225 +ATOM 618 HE ARG A 38 4.208 24.406 75.927 +ATOM 619 1HH1 ARG A 38 7.624 25.113 76.069 +ATOM 620 2HH1 ARG A 38 7.984 23.408 76.249 +ATOM 621 1HH2 ARG A 38 4.634 22.387 76.155 +ATOM 622 2HH2 ARG A 38 6.305 21.877 76.297 +ATOM 623 N MET A 39 3.346 29.767 78.807 +ATOM 624 CA MET A 39 3.064 31.156 78.453 +ATOM 625 C MET A 39 3.449 32.114 79.566 +ATOM 626 O MET A 39 4.280 33.001 79.346 +ATOM 627 CB MET A 39 1.580 31.342 78.150 +ATOM 628 CG MET A 39 1.055 30.817 76.822 +ATOM 629 SD MET A 39 -0.740 30.784 76.802 +ATOM 630 CE MET A 39 -1.061 32.372 77.546 +ATOM 631 H MET A 39 2.600 29.089 78.741 +ATOM 632 HA MET A 39 3.656 31.446 77.585 +ATOM 633 1HB MET A 39 1.029 30.843 78.946 +ATOM 634 2HB MET A 39 1.380 32.414 78.185 +ATOM 635 1HG MET A 39 1.423 31.468 76.030 +ATOM 636 2HG MET A 39 1.446 29.810 76.677 +ATOM 637 1HE MET A 39 -2.137 32.530 77.617 +ATOM 638 2HE MET A 39 -0.622 32.402 78.544 +ATOM 639 3HE MET A 39 -0.619 33.157 76.932 +ATOM 640 N PHE A 40 2.854 31.884 80.754 +ATOM 641 CA PHE A 40 3.043 32.680 81.977 +ATOM 642 C PHE A 40 4.511 32.796 82.391 +ATOM 643 O PHE A 40 4.938 33.849 82.862 +ATOM 644 CB PHE A 40 2.238 32.037 83.098 +ATOM 645 CG PHE A 40 2.149 32.828 84.363 +ATOM 646 CD1 PHE A 40 3.211 32.852 85.282 +ATOM 647 CD2 PHE A 40 0.969 33.481 84.683 +ATOM 648 CE1 PHE A 40 3.094 33.511 86.488 +ATOM 649 CE2 PHE A 40 0.843 34.150 85.895 +ATOM 650 CZ PHE A 40 1.903 34.159 86.805 +ATOM 651 H PHE A 40 2.224 31.097 80.809 +ATOM 652 HA PHE A 40 2.703 33.703 81.809 +ATOM 653 1HB PHE A 40 1.209 31.877 82.777 +ATOM 654 2HB PHE A 40 2.682 31.083 83.378 +ATOM 655 HD1 PHE A 40 4.142 32.341 85.034 +ATOM 656 HD2 PHE A 40 0.142 33.464 83.973 +ATOM 657 HE1 PHE A 40 3.931 33.522 87.186 +ATOM 658 HE2 PHE A 40 -0.084 34.669 86.139 +ATOM 659 HZ PHE A 40 1.797 34.670 87.761 +ATOM 660 N LYS A 41 5.283 31.715 82.261 +ATOM 661 CA LYS A 41 6.700 31.794 82.601 +ATOM 662 C LYS A 41 7.402 32.718 81.653 +ATOM 663 O LYS A 41 8.147 33.616 82.059 +ATOM 664 CB LYS A 41 7.410 30.431 82.516 +ATOM 665 CG LYS A 41 8.931 30.518 82.823 +ATOM 666 CD LYS A 41 9.194 31.335 84.065 +ATOM 667 CE LYS A 41 10.413 30.852 84.835 +ATOM 668 NZ LYS A 41 10.421 29.372 85.043 +ATOM 669 H LYS A 41 4.888 30.847 81.929 +ATOM 670 HA LYS A 41 6.817 32.210 83.602 +ATOM 671 1HB LYS A 41 6.920 29.771 83.232 +ATOM 672 2HB LYS A 41 7.253 30.051 81.506 +ATOM 673 1HG LYS A 41 9.314 29.507 82.964 +ATOM 674 2HG LYS A 41 9.430 30.979 81.972 +ATOM 675 1HD LYS A 41 9.351 32.374 83.771 +ATOM 676 2HD LYS A 41 8.321 31.271 84.714 +ATOM 677 1HE LYS A 41 11.304 31.136 84.277 +ATOM 678 2HE LYS A 41 10.421 31.346 85.807 +ATOM 679 1HZ LYS A 41 11.249 29.109 85.558 +ATOM 680 2HZ LYS A 41 9.600 29.100 85.565 +ATOM 681 3HZ LYS A 41 10.419 28.906 84.147 +ATOM 682 N LYS A 42 7.213 32.447 80.372 +ATOM 683 CA LYS A 42 7.844 33.238 79.354 +ATOM 684 C LYS A 42 7.344 34.647 79.429 +ATOM 685 O LYS A 42 8.073 35.562 79.134 +ATOM 686 CB LYS A 42 7.576 32.641 77.974 +ATOM 687 CG LYS A 42 6.423 33.285 77.204 +ATOM 688 CD LYS A 42 6.110 32.525 75.910 +ATOM 689 CE LYS A 42 6.246 33.399 74.663 +ATOM 690 NZ LYS A 42 7.298 32.902 73.721 +ATOM 691 H LYS A 42 6.618 31.675 80.107 +ATOM 692 HA LYS A 42 8.921 33.267 79.523 +ATOM 693 1HB LYS A 42 8.495 32.747 77.396 +ATOM 694 2HB LYS A 42 7.360 31.582 78.120 +ATOM 695 1HG LYS A 42 5.539 33.288 77.843 +ATOM 696 2HG LYS A 42 6.699 34.311 76.961 +ATOM 697 1HD LYS A 42 6.799 31.683 75.826 +ATOM 698 2HD LYS A 42 5.088 32.151 75.965 +ATOM 699 1HE LYS A 42 5.286 33.413 74.149 +ATOM 700 2HE LYS A 42 6.502 34.410 74.981 +ATOM 701 1HZ LYS A 42 7.347 33.513 72.918 +ATOM 702 2HZ LYS A 42 8.193 32.891 74.190 +ATOM 703 3HZ LYS A 42 7.065 31.967 73.419 +ATOM 704 N GLU A 43 6.100 34.801 79.856 +ATOM 705 CA GLU A 43 5.453 36.103 79.942 +ATOM 706 C GLU A 43 5.917 36.949 81.133 +ATOM 707 O GLU A 43 6.071 38.167 80.965 +ATOM 708 CB GLU A 43 3.931 35.931 80.026 +ATOM 709 CG GLU A 43 3.190 36.123 78.720 +ATOM 710 CD GLU A 43 3.725 37.270 77.863 +ATOM 711 OE1 GLU A 43 3.665 38.447 78.303 +ATOM 712 OE2 GLU A 43 4.194 36.995 76.735 +ATOM 713 H GLU A 43 5.578 33.982 80.133 +ATOM 714 HA GLU A 43 5.696 36.696 79.059 +ATOM 715 1HB GLU A 43 3.745 34.923 80.396 +ATOM 716 2HB GLU A 43 3.567 36.658 80.752 +ATOM 717 1HG GLU A 43 3.165 35.227 78.100 +ATOM 718 2HG GLU A 43 2.178 36.374 79.034 +ATOM 719 N THR A 44 6.093 36.293 82.337 +ATOM 720 CA THR A 44 6.464 36.945 83.640 +ATOM 721 C THR A 44 7.851 36.527 84.240 +ATOM 722 O THR A 44 8.371 37.212 85.143 +ATOM 723 CB THR A 44 5.345 36.706 84.735 +ATOM 724 OG1 THR A 44 5.383 35.355 85.270 +ATOM 725 CG2 THR A 44 3.986 36.922 84.125 +ATOM 726 H THR A 44 5.961 35.292 82.342 +ATOM 727 HA THR A 44 6.547 38.023 83.502 +ATOM 728 HB THR A 44 5.507 37.396 85.563 +ATOM 729 HG1 THR A 44 4.691 35.252 85.928 +ATOM 730 1HG2 THR A 44 3.219 36.757 84.881 +ATOM 731 2HG2 THR A 44 3.914 37.943 83.750 +ATOM 732 3HG2 THR A 44 3.842 36.222 83.303 +ATOM 733 N GLY A 45 8.447 35.419 83.712 +ATOM 734 CA GLY A 45 9.714 34.861 84.230 +ATOM 735 C GLY A 45 9.525 34.203 85.609 +ATOM 736 O GLY A 45 10.479 33.818 86.286 +ATOM 737 H GLY A 45 8.002 34.959 82.931 +ATOM 738 1HA GLY A 45 10.085 34.111 83.531 +ATOM 739 2HA GLY A 45 10.445 35.663 84.322 +ATOM 740 N HIS A 46 8.261 34.075 85.988 +ATOM 741 CA HIS A 46 7.832 33.563 87.281 +ATOM 742 C HIS A 46 7.003 32.307 87.087 +ATOM 743 O HIS A 46 6.021 32.348 86.366 +ATOM 744 CB HIS A 46 6.916 34.594 87.923 +ATOM 745 CG HIS A 46 7.476 35.444 89.007 +ATOM 746 ND1 HIS A 46 7.701 36.795 88.831 +ATOM 747 CD2 HIS A 46 7.642 35.201 90.325 +ATOM 748 CE1 HIS A 46 7.966 37.346 90.000 +ATOM 749 NE2 HIS A 46 7.936 36.400 90.923 +ATOM 750 H HIS A 46 7.545 34.353 85.332 +ATOM 751 HA HIS A 46 8.704 33.286 87.873 +ATOM 752 1HB HIS A 46 6.568 35.306 87.174 +ATOM 753 2HB HIS A 46 6.059 34.101 88.381 +ATOM 754 HD2 HIS A 46 7.584 34.291 90.923 +ATOM 755 HE1 HIS A 46 8.162 38.415 90.078 +ATOM 756 HE2 HIS A 46 8.101 36.530 91.911 +ATOM 757 N SER A 47 7.378 31.205 87.735 +ATOM 758 CA SER A 47 6.572 29.989 87.637 +ATOM 759 C SER A 47 5.179 30.261 88.222 +ATOM 760 O SER A 47 5.072 30.812 89.298 +ATOM 761 CB SER A 47 7.211 28.846 88.435 +ATOM 762 OG SER A 47 8.593 29.069 88.643 +ATOM 763 H SER A 47 8.219 31.210 88.294 +ATOM 764 HA SER A 47 6.502 29.597 86.622 +ATOM 765 1HB SER A 47 6.709 28.772 89.399 +ATOM 766 2HB SER A 47 7.075 27.917 87.884 +ATOM 767 HG SER A 47 8.963 28.338 89.144 +ATOM 768 N LEU A 48 4.113 29.885 87.533 +ATOM 769 CA LEU A 48 2.783 30.133 88.066 +ATOM 770 C LEU A 48 2.654 29.647 89.552 +ATOM 771 O LEU A 48 2.287 30.418 90.455 +ATOM 772 CB LEU A 48 1.772 29.435 87.153 +ATOM 773 CG LEU A 48 0.483 30.161 86.787 +ATOM 774 CD1 LEU A 48 -0.685 29.255 87.066 +ATOM 775 CD2 LEU A 48 0.343 31.451 87.560 +ATOM 776 H LEU A 48 4.223 29.427 86.640 +ATOM 777 HA LEU A 48 2.589 31.205 88.078 +ATOM 778 1HB LEU A 48 2.382 29.335 86.257 +ATOM 779 2HB LEU A 48 1.509 28.445 87.525 +ATOM 780 HG LEU A 48 0.548 30.425 85.731 +ATOM 781 1HD1 LEU A 48 -1.612 29.766 86.807 +ATOM 782 2HD1 LEU A 48 -0.593 28.348 86.469 +ATOM 783 3HD1 LEU A 48 -0.698 28.994 88.124 +ATOM 784 1HD2 LEU A 48 -0.586 31.946 87.276 +ATOM 785 2HD2 LEU A 48 0.328 31.236 88.629 +ATOM 786 3HD2 LEU A 48 1.185 32.105 87.333 +ATOM 787 N GLY A 49 3.012 28.390 89.811 +ATOM 788 CA GLY A 49 2.832 27.829 91.151 +ATOM 789 C GLY A 49 3.367 28.685 92.318 +ATOM 790 O GLY A 49 2.628 28.991 93.259 +ATOM 791 H GLY A 49 3.410 27.821 89.078 +ATOM 792 1HA GLY A 49 1.768 27.682 91.335 +ATOM 793 2HA GLY A 49 3.346 26.870 91.208 +ATOM 794 N GLN A 50 4.657 29.060 92.226 +ATOM 795 CA GLN A 50 5.394 29.812 93.251 +ATOM 796 C GLN A 50 4.993 31.291 93.316 +ATOM 797 O GLN A 50 5.218 31.980 94.321 +ATOM 798 CB GLN A 50 6.915 29.642 93.000 +ATOM 799 CG GLN A 50 7.717 30.918 92.877 +ATOM 800 CD GLN A 50 9.184 30.649 92.591 +ATOM 801 OE1 GLN A 50 9.821 31.391 91.815 +ATOM 802 NE2 GLN A 50 9.730 29.591 93.208 +ATOM 803 H GLN A 50 5.157 28.804 91.387 +ATOM 804 HA GLN A 50 5.168 29.404 94.236 +ATOM 805 1HB GLN A 50 7.308 29.059 93.833 +ATOM 806 2HB GLN A 50 7.020 29.072 92.077 +ATOM 807 1HG GLN A 50 7.400 31.756 92.257 +ATOM 808 2HG GLN A 50 7.613 31.187 93.929 +ATOM 809 1HE2 GLN A 50 10.693 29.365 93.057 +ATOM 810 2HE2 GLN A 50 9.175 29.027 93.820 +ATOM 811 N TYR A 51 4.393 31.779 92.247 +ATOM 812 CA TYR A 51 3.892 33.148 92.211 +ATOM 813 C TYR A 51 2.591 33.218 93.018 +ATOM 814 O TYR A 51 2.417 34.071 93.893 +ATOM 815 CB TYR A 51 3.648 33.572 90.763 +ATOM 816 CG TYR A 51 2.899 34.858 90.662 +ATOM 817 CD1 TYR A 51 3.531 36.080 90.902 +ATOM 818 CD2 TYR A 51 1.539 34.842 90.408 +ATOM 819 CE1 TYR A 51 2.797 37.280 90.891 +ATOM 820 CE2 TYR A 51 0.799 36.015 90.390 +ATOM 821 CZ TYR A 51 1.422 37.234 90.638 +ATOM 822 OH TYR A 51 0.685 38.381 90.639 +ATOM 823 H TYR A 51 4.278 31.190 91.434 +ATOM 824 HA TYR A 51 4.612 33.818 92.682 +ATOM 825 1HB TYR A 51 4.624 33.668 90.286 +ATOM 826 2HB TYR A 51 3.086 32.771 90.283 +ATOM 827 HD1 TYR A 51 4.603 36.088 91.100 +ATOM 828 HD2 TYR A 51 1.050 33.886 90.221 +ATOM 829 HE1 TYR A 51 3.295 38.232 91.076 +ATOM 830 HE2 TYR A 51 -0.271 35.981 90.182 +ATOM 831 HH TYR A 51 -0.246 38.229 90.458 +ATOM 832 N ILE A 52 1.695 32.279 92.779 +ATOM 833 CA ILE A 52 0.478 32.298 93.534 +ATOM 834 C ILE A 52 0.763 32.191 94.979 +ATOM 835 O ILE A 52 0.170 32.889 95.759 +ATOM 836 CB ILE A 52 -0.449 31.162 93.170 +ATOM 837 CG1 ILE A 52 -0.912 31.345 91.760 +ATOM 838 CG2 ILE A 52 -1.622 31.126 94.117 +ATOM 839 CD1 ILE A 52 -1.670 30.159 91.242 +ATOM 840 H ILE A 52 1.863 31.567 92.083 +ATOM 841 HA ILE A 52 -0.032 33.254 93.417 +ATOM 842 HB ILE A 52 0.104 30.224 93.212 +ATOM 843 1HG1 ILE A 52 -1.545 32.231 91.739 +ATOM 844 2HG1 ILE A 52 -0.026 31.518 91.148 +ATOM 845 1HG2 ILE A 52 -2.284 30.304 93.845 +ATOM 846 2HG2 ILE A 52 -1.263 30.981 95.135 +ATOM 847 3HG2 ILE A 52 -2.169 32.067 94.056 +ATOM 848 1HD1 ILE A 52 -1.982 30.346 90.214 +ATOM 849 2HD1 ILE A 52 -1.031 29.276 91.271 +ATOM 850 3HD1 ILE A 52 -2.550 29.990 91.861 +ATOM 851 N ARG A 53 1.649 31.285 95.327 +ATOM 852 CA ARG A 53 1.969 31.067 96.716 +ATOM 853 C ARG A 53 2.683 32.278 97.274 +ATOM 854 O ARG A 53 2.470 32.679 98.414 +ATOM 855 CB ARG A 53 2.820 29.809 96.859 +ATOM 856 CG ARG A 53 2.585 29.023 98.159 +ATOM 857 CD ARG A 53 2.761 27.516 97.993 +ATOM 858 NE ARG A 53 3.613 27.133 96.887 +ATOM 859 CZ ARG A 53 4.871 27.499 96.883 +ATOM 860 NH1 ARG A 53 5.299 28.242 97.908 +ATOM 861 NH2 ARG A 53 5.700 27.170 95.893 +ATOM 862 H ARG A 53 2.110 30.736 94.615 +ATOM 863 HA ARG A 53 1.051 30.940 97.291 +ATOM 864 1HB ARG A 53 2.593 29.173 96.005 +ATOM 865 2HB ARG A 53 3.863 30.124 96.811 +ATOM 866 1HG ARG A 53 3.294 29.373 98.909 +ATOM 867 2HG ARG A 53 1.568 29.217 98.502 +ATOM 868 1HD ARG A 53 3.202 27.109 98.902 +ATOM 869 2HD ARG A 53 1.785 27.062 97.828 +ATOM 870 HE ARG A 53 3.392 26.595 96.060 +ATOM 871 1HH1 ARG A 53 4.658 28.498 98.646 +ATOM 872 2HH1 ARG A 53 6.262 28.544 97.941 +ATOM 873 1HH2 ARG A 53 5.360 26.621 95.115 +ATOM 874 2HH2 ARG A 53 6.663 27.471 95.924 +ATOM 875 N SER A 54 3.532 32.875 96.470 +ATOM 876 CA SER A 54 4.252 34.069 96.928 +ATOM 877 C SER A 54 3.267 35.180 97.212 +ATOM 878 O SER A 54 3.480 35.969 98.109 +ATOM 879 CB SER A 54 5.265 34.518 95.878 +ATOM 880 OG SER A 54 6.241 33.506 95.685 +ATOM 881 H SER A 54 3.689 32.514 95.540 +ATOM 882 HA SER A 54 4.888 33.885 97.795 +ATOM 883 1HB SER A 54 4.737 34.711 94.945 +ATOM 884 2HB SER A 54 5.741 35.436 96.221 +ATOM 885 HG SER A 54 6.874 33.795 95.024 +ATOM 886 N ARG A 55 2.183 35.210 96.443 +ATOM 887 CA ARG A 55 1.161 36.211 96.618 +ATOM 888 C ARG A 55 0.315 35.949 97.869 +ATOM 889 O ARG A 55 -0.058 36.882 98.575 +ATOM 890 CB ARG A 55 0.271 36.263 95.391 +ATOM 891 CG ARG A 55 1.008 36.670 94.147 +ATOM 892 CD ARG A 55 0.816 38.148 93.868 +ATOM 893 NE ARG A 55 1.147 38.936 95.039 +ATOM 894 CZ ARG A 55 0.296 39.640 95.790 +ATOM 895 NH1 ARG A 55 -0.991 39.708 95.500 +ATOM 896 NH2 ARG A 55 0.755 40.290 96.842 +ATOM 897 H ARG A 55 2.073 34.515 95.719 +ATOM 898 HA ARG A 55 1.623 37.188 96.762 +ATOM 899 1HB ARG A 55 -0.157 35.269 95.266 +ATOM 900 2HB ARG A 55 -0.524 36.977 95.606 +ATOM 901 1HG ARG A 55 2.068 36.456 94.286 +ATOM 902 2HG ARG A 55 0.626 36.084 93.311 +ATOM 903 1HD ARG A 55 1.463 38.439 93.041 +ATOM 904 2HD ARG A 55 -0.224 38.325 93.595 +ATOM 905 HE ARG A 55 2.044 39.089 95.481 +ATOM 906 1HH1 ARG A 55 -1.351 39.219 94.693 +ATOM 907 2HH1 ARG A 55 -1.610 40.249 96.087 +ATOM 908 1HH2 ARG A 55 1.740 40.249 97.067 +ATOM 909 2HH2 ARG A 55 0.122 40.826 97.416 +ATOM 910 N LYS A 56 -0.002 34.676 98.144 +ATOM 911 CA LYS A 56 -0.775 34.322 99.354 +ATOM 912 C LYS A 56 0.050 34.557 100.628 +ATOM 913 O LYS A 56 -0.469 35.015 101.668 +ATOM 914 CB LYS A 56 -1.201 32.871 99.266 +ATOM 915 CG LYS A 56 -2.263 32.611 98.216 +ATOM 916 CD LYS A 56 -2.696 31.161 98.328 +ATOM 917 CE LYS A 56 -3.951 30.868 97.522 +ATOM 918 NZ LYS A 56 -4.381 29.454 97.743 +ATOM 919 H LYS A 56 0.293 33.945 97.513 +ATOM 920 HA LYS A 56 -1.654 34.962 99.431 +ATOM 921 1HB LYS A 56 -0.307 32.289 99.039 +ATOM 922 2HB LYS A 56 -1.578 32.588 100.249 +ATOM 923 1HG LYS A 56 -3.101 33.285 98.397 +ATOM 924 2HG LYS A 56 -1.837 32.817 97.234 +ATOM 925 1HD LYS A 56 -1.885 30.527 97.966 +ATOM 926 2HD LYS A 56 -2.889 30.936 99.377 +ATOM 927 1HE LYS A 56 -4.731 31.557 97.842 +ATOM 928 2HE LYS A 56 -3.727 31.037 96.469 +ATOM 929 1HZ LYS A 56 -5.215 29.268 97.204 +ATOM 930 2HZ LYS A 56 -3.644 28.828 97.451 +ATOM 931 3HZ LYS A 56 -4.575 29.311 98.724 +ATOM 932 N MET A 57 1.364 34.253 100.552 +ATOM 933 CA MET A 57 2.231 34.458 101.703 +ATOM 934 C MET A 57 2.406 35.945 101.918 +ATOM 935 O MET A 57 2.314 36.435 103.021 +ATOM 936 CB MET A 57 3.577 33.718 101.501 +ATOM 937 CG MET A 57 3.470 32.190 101.509 +ATOM 938 SD MET A 57 2.719 31.582 102.980 +ATOM 939 CE MET A 57 1.215 30.979 102.282 +ATOM 940 H MET A 57 1.746 33.882 99.694 +ATOM 941 HA MET A 57 1.765 34.045 102.597 +ATOM 942 1HB MET A 57 3.980 34.048 100.545 +ATOM 943 2HB MET A 57 4.240 34.039 102.306 +ATOM 944 1HG MET A 57 2.876 31.887 100.648 +ATOM 945 2HG MET A 57 4.476 31.779 101.420 +ATOM 946 1HE MET A 57 0.595 30.549 103.069 +ATOM 947 2HE MET A 57 0.680 31.801 101.805 +ATOM 948 3HE MET A 57 1.440 30.213 101.539 +ATOM 949 N THR A 58 2.580 36.701 100.859 +ATOM 950 CA THR A 58 2.738 38.126 101.108 +ATOM 951 C THR A 58 1.439 38.743 101.679 +ATOM 952 O THR A 58 1.472 39.575 102.592 +ATOM 953 CB THR A 58 3.199 38.855 99.849 +ATOM 954 OG1 THR A 58 2.860 40.209 99.955 +ATOM 955 CG2 THR A 58 2.535 38.288 98.638 +ATOM 956 H THR A 58 2.603 36.316 99.926 +ATOM 957 HA THR A 58 3.511 38.286 101.860 +ATOM 958 HB THR A 58 4.281 38.762 99.762 +ATOM 959 HG1 THR A 58 3.148 40.673 99.165 +ATOM 960 1HG2 THR A 58 2.878 38.822 97.752 +ATOM 961 2HG2 THR A 58 2.787 37.232 98.546 +ATOM 962 3HG2 THR A 58 1.455 38.397 98.732 +ATOM 963 N GLU A 59 0.290 38.291 101.198 +ATOM 964 CA GLU A 59 -1.001 38.825 101.691 +ATOM 965 C GLU A 59 -1.317 38.410 103.145 +ATOM 966 O GLU A 59 -1.900 39.180 103.895 +ATOM 967 CB GLU A 59 -2.128 38.356 100.788 +ATOM 968 CG GLU A 59 -2.208 39.113 99.474 +ATOM 969 CD GLU A 59 -3.455 39.963 99.354 +ATOM 970 OE1 GLU A 59 -4.579 39.397 99.433 +ATOM 971 OE2 GLU A 59 -3.308 41.195 99.164 +ATOM 972 H GLU A 59 0.294 37.574 100.487 +ATOM 973 HA GLU A 59 -0.971 39.915 101.699 +ATOM 974 1HB GLU A 59 -1.961 37.296 100.595 +ATOM 975 2HB GLU A 59 -3.056 38.482 101.345 +ATOM 976 1HG GLU A 59 -1.341 39.746 99.285 +ATOM 977 2HG GLU A 59 -2.250 38.323 98.725 +ATOM 978 N ILE A 60 -0.988 37.168 103.511 +ATOM 979 CA ILE A 60 -1.193 36.702 104.873 +ATOM 980 C ILE A 60 -0.270 37.444 105.805 +ATOM 981 O ILE A 60 -0.553 37.620 106.977 +ATOM 982 CB ILE A 60 -0.864 35.214 104.989 +ATOM 983 CG1 ILE A 60 -1.948 34.435 104.272 +ATOM 984 CG2 ILE A 60 -0.733 34.789 106.443 +ATOM 985 CD1 ILE A 60 -1.760 32.934 104.245 +ATOM 986 H ILE A 60 -0.589 36.540 102.828 +ATOM 987 HA ILE A 60 -2.201 36.939 105.212 +ATOM 988 HB ILE A 60 0.079 35.018 104.480 +ATOM 989 1HG1 ILE A 60 -2.891 34.659 104.769 +ATOM 990 2HG1 ILE A 60 -1.984 34.800 103.245 +ATOM 991 1HG2 ILE A 60 -0.499 33.726 106.492 +ATOM 992 2HG2 ILE A 60 0.066 35.358 106.918 +ATOM 993 3HG2 ILE A 60 -1.672 34.978 106.964 +ATOM 994 1HD1 ILE A 60 -2.589 32.472 103.708 +ATOM 995 2HD1 ILE A 60 -0.823 32.693 103.741 +ATOM 996 3HD1 ILE A 60 -1.732 32.552 105.264 +ATOM 997 N ALA A 61 0.856 37.863 105.283 +ATOM 998 CA ALA A 61 1.836 38.589 106.076 +ATOM 999 C ALA A 61 1.370 39.997 106.447 +ATOM 1000 O ALA A 61 1.648 40.463 107.546 +ATOM 1001 CB ALA A 61 3.151 38.686 105.314 +ATOM 1002 H ALA A 61 1.048 37.678 104.309 +ATOM 1003 HA ALA A 61 1.991 38.055 107.014 +ATOM 1004 1HB ALA A 61 3.879 39.231 105.915 +ATOM 1005 2HB ALA A 61 3.528 37.684 105.108 +ATOM 1006 3HB ALA A 61 2.989 39.213 104.375 +ATOM 1007 N GLN A 62 0.713 40.676 105.514 +ATOM 1008 CA GLN A 62 0.196 42.023 105.715 +ATOM 1009 C GLN A 62 -0.997 42.047 106.647 +ATOM 1010 O GLN A 62 -1.212 43.035 107.309 +ATOM 1011 CB GLN A 62 -0.248 42.602 104.381 +ATOM 1012 CG GLN A 62 0.666 42.253 103.236 +ATOM 1013 CD GLN A 62 0.554 43.249 102.114 +ATOM 1014 OE1 GLN A 62 1.152 44.324 102.170 +ATOM 1015 NE2 GLN A 62 -0.212 42.891 101.082 +ATOM 1016 H GLN A 62 0.564 40.235 104.618 +ATOM 1017 HA GLN A 62 0.959 42.640 106.189 +ATOM 1018 1HB GLN A 62 -1.250 42.219 104.189 +ATOM 1019 2HB GLN A 62 -0.291 43.684 104.506 +ATOM 1020 1HG GLN A 62 1.718 42.006 103.375 +ATOM 1021 2HG GLN A 62 0.117 41.352 102.958 +ATOM 1022 1HE2 GLN A 62 -0.326 43.512 100.304 +ATOM 1023 2HE2 GLN A 62 -0.672 42.003 101.083 +ATOM 1024 N LYS A 63 -1.788 40.972 106.646 +ATOM 1025 CA LYS A 63 -2.943 40.866 107.531 +ATOM 1026 C LYS A 63 -2.489 40.499 108.940 +ATOM 1027 O LYS A 63 -3.126 40.876 109.924 +ATOM 1028 CB LYS A 63 -3.916 39.775 107.052 +ATOM 1029 CG LYS A 63 -4.908 40.193 106.001 +ATOM 1030 CD LYS A 63 -5.789 39.016 105.616 +ATOM 1031 CE LYS A 63 -6.444 39.237 104.259 +ATOM 1032 NZ LYS A 63 -6.102 40.568 103.700 +ATOM 1033 H LYS A 63 -1.581 40.211 106.015 +ATOM 1034 HA LYS A 63 -3.447 41.831 107.597 +ATOM 1035 1HB LYS A 63 -3.311 38.959 106.655 +ATOM 1036 2HB LYS A 63 -4.463 39.427 107.928 +ATOM 1037 1HG LYS A 63 -5.518 41.002 106.403 +ATOM 1038 2HG LYS A 63 -4.360 40.551 105.130 +ATOM 1039 1HD LYS A 63 -5.172 38.117 105.581 +ATOM 1040 2HD LYS A 63 -6.561 38.896 106.376 +ATOM 1041 1HE LYS A 63 -6.101 38.456 103.582 +ATOM 1042 2HE LYS A 63 -7.524 39.159 104.384 +ATOM 1043 1HZ LYS A 63 -6.552 40.682 102.803 +ATOM 1044 2HZ LYS A 63 -6.421 41.291 104.330 +ATOM 1045 3HZ LYS A 63 -5.101 40.638 103.586 +ATOM 1046 N LEU A 64 -1.412 39.739 109.050 +ATOM 1047 CA LEU A 64 -0.961 39.412 110.370 +ATOM 1048 C LEU A 64 -0.521 40.672 111.085 +ATOM 1049 O LEU A 64 -0.493 40.751 112.308 +ATOM 1050 CB LEU A 64 0.217 38.490 110.320 +ATOM 1051 CG LEU A 64 -0.029 37.103 109.843 +ATOM 1052 CD1 LEU A 64 1.311 36.430 109.608 +ATOM 1053 CD2 LEU A 64 -0.829 36.322 110.867 +ATOM 1054 H LEU A 64 -0.925 39.401 108.232 +ATOM 1055 HA LEU A 64 -1.785 38.987 110.942 +ATOM 1056 1HB LEU A 64 0.826 39.020 109.590 +ATOM 1057 2HB LEU A 64 0.743 38.454 111.274 +ATOM 1058 HG LEU A 64 -0.617 37.175 108.928 +ATOM 1059 1HD1 LEU A 64 1.150 35.411 109.257 +ATOM 1060 2HD1 LEU A 64 1.871 36.987 108.857 +ATOM 1061 3HD1 LEU A 64 1.875 36.408 110.540 +ATOM 1062 1HD2 LEU A 64 -1.000 35.310 110.499 +ATOM 1063 2HD2 LEU A 64 -0.276 36.280 111.806 +ATOM 1064 3HD2 LEU A 64 -1.788 36.814 111.032 +ATOM 1065 N LYS A 65 -0.180 41.660 110.317 +ATOM 1066 CA LYS A 65 0.328 42.864 110.906 +ATOM 1067 C LYS A 65 -0.659 44.008 110.868 +ATOM 1068 O LYS A 65 -0.513 44.945 111.634 +ATOM 1069 CB LYS A 65 1.634 43.294 110.203 +ATOM 1070 CG LYS A 65 2.825 42.349 110.444 +ATOM 1071 CD LYS A 65 4.091 43.100 110.919 +ATOM 1072 CE LYS A 65 4.116 43.292 112.431 +ATOM 1073 NZ LYS A 65 3.715 44.680 112.816 +ATOM 1074 H LYS A 65 -0.271 41.582 109.314 +ATOM 1075 HA LYS A 65 0.541 42.697 111.962 +ATOM 1076 1HB LYS A 65 1.420 43.344 109.135 +ATOM 1077 2HB LYS A 65 1.882 44.290 110.570 +ATOM 1078 1HG LYS A 65 2.541 41.620 111.204 +ATOM 1079 2HG LYS A 65 3.051 41.831 109.512 +ATOM 1080 1HD LYS A 65 4.969 42.526 110.619 +ATOM 1081 2HD LYS A 65 4.116 44.078 110.438 +ATOM 1082 1HE LYS A 65 3.429 42.575 112.878 +ATOM 1083 2HE LYS A 65 5.128 43.092 112.784 +ATOM 1084 1HZ LYS A 65 3.743 44.772 113.822 +ATOM 1085 2HZ LYS A 65 4.353 45.343 112.399 +ATOM 1086 3HZ LYS A 65 2.778 44.863 112.487 +ATOM 1087 N GLU A 66 -1.645 43.955 109.985 +ATOM 1088 CA GLU A 66 -2.597 45.075 109.876 +ATOM 1089 C GLU A 66 -3.945 44.717 110.499 +ATOM 1090 O GLU A 66 -4.902 45.486 110.398 +ATOM 1091 CB GLU A 66 -2.824 45.448 108.402 +ATOM 1092 CG GLU A 66 -1.855 46.481 107.835 +ATOM 1093 CD GLU A 66 -0.439 45.953 107.630 +ATOM 1094 OE1 GLU A 66 0.288 45.747 108.639 +ATOM 1095 OE2 GLU A 66 -0.044 45.764 106.463 +ATOM 1096 H GLU A 66 -1.744 43.147 109.387 +ATOM 1097 HA GLU A 66 -2.220 45.936 110.428 +ATOM 1098 1HB GLU A 66 -2.739 44.528 107.824 +ATOM 1099 2HB GLU A 66 -3.840 45.834 108.324 +ATOM 1100 1HG GLU A 66 -2.189 46.918 106.894 +ATOM 1101 2HG GLU A 66 -1.826 47.253 108.602 +ATOM 1102 N SER A 67 -4.011 43.552 111.141 +ATOM 1103 CA SER A 67 -5.258 43.075 111.679 +ATOM 1104 C SER A 67 -5.017 41.967 112.645 +ATOM 1105 O SER A 67 -3.910 41.433 112.698 +ATOM 1106 CB SER A 67 -6.135 42.480 110.593 +ATOM 1107 OG SER A 67 -6.108 41.054 110.696 +ATOM 1108 H SER A 67 -3.175 42.996 111.252 +ATOM 1109 HA SER A 67 -5.858 43.859 112.143 +ATOM 1110 1HB SER A 67 -7.151 42.851 110.724 +ATOM 1111 2HB SER A 67 -5.755 42.799 109.623 +ATOM 1112 HG SER A 67 -6.662 40.674 110.010 +ATOM 1113 N ASN A 68 -6.107 41.554 113.332 +ATOM 1114 CA ASN A 68 -6.011 40.493 114.300 +ATOM 1115 C ASN A 68 -6.730 39.205 113.922 +ATOM 1116 O ASN A 68 -6.919 38.324 114.749 +ATOM 1117 CB ASN A 68 -6.428 40.944 115.671 +ATOM 1118 CG ASN A 68 -5.572 40.161 116.640 +ATOM 1119 OD1 ASN A 68 -4.528 40.657 117.123 +ATOM 1120 ND2 ASN A 68 -6.027 38.959 116.989 +ATOM 1121 H ASN A 68 -6.999 41.996 113.163 +ATOM 1122 HA ASN A 68 -4.968 40.197 114.422 +ATOM 1123 1HB ASN A 68 -6.532 42.005 115.902 +ATOM 1124 2HB ASN A 68 -7.417 40.492 115.588 +ATOM 1125 1HD2 ASN A 68 -5.504 38.393 117.628 +ATOM 1126 2HD2 ASN A 68 -6.890 38.622 116.613 +ATOM 1127 N GLU A 69 -7.091 39.067 112.665 +ATOM 1128 CA GLU A 69 -7.726 37.828 112.224 +ATOM 1129 C GLU A 69 -6.881 36.657 112.673 +ATOM 1130 O GLU A 69 -5.720 36.579 112.340 +ATOM 1131 CB GLU A 69 -7.827 37.801 110.710 +ATOM 1132 CG GLU A 69 -8.850 38.755 110.129 +ATOM 1133 CD GLU A 69 -8.554 39.132 108.692 +ATOM 1134 OE1 GLU A 69 -8.204 38.226 107.891 +ATOM 1135 OE2 GLU A 69 -8.673 40.338 108.365 +ATOM 1136 H GLU A 69 -6.930 39.816 112.007 +ATOM 1137 HA GLU A 69 -8.705 37.727 112.693 +ATOM 1138 1HB GLU A 69 -6.840 38.050 110.321 +ATOM 1139 2HB GLU A 69 -8.083 36.780 110.426 +ATOM 1140 1HG GLU A 69 -9.872 38.381 110.185 +ATOM 1141 2HG GLU A 69 -8.755 39.643 110.752 +ATOM 1142 N PRO A 70 -7.425 35.753 113.463 +ATOM 1143 CA PRO A 70 -6.683 34.585 113.929 +ATOM 1144 C PRO A 70 -6.037 33.814 112.776 +ATOM 1145 O PRO A 70 -6.615 33.686 111.689 +ATOM 1146 CB PRO A 70 -7.705 33.732 114.675 +ATOM 1147 CG PRO A 70 -9.035 34.389 114.451 +ATOM 1148 CD PRO A 70 -8.775 35.815 114.013 +ATOM 1149 HA PRO A 70 -5.959 34.866 114.553 +ATOM 1150 1HB PRO A 70 -7.701 32.975 114.162 +ATOM 1151 2HB PRO A 70 -7.479 33.882 115.497 +ATOM 1152 1HG PRO A 70 -9.368 34.084 113.735 +ATOM 1153 2HG PRO A 70 -9.408 34.564 115.293 +ATOM 1154 1HD PRO A 70 -9.314 36.086 113.275 +ATOM 1155 2HD PRO A 70 -8.682 36.423 114.741 +ATOM 1156 N ILE A 71 -4.836 33.309 113.008 +ATOM 1157 CA ILE A 71 -4.158 32.615 111.956 +ATOM 1158 C ILE A 71 -4.893 31.344 111.483 +ATOM 1159 O ILE A 71 -4.709 30.912 110.342 +ATOM 1160 CB ILE A 71 -2.708 32.263 112.342 +ATOM 1161 CG1 ILE A 71 -2.620 30.817 112.788 +ATOM 1162 CG2 ILE A 71 -2.180 33.184 113.433 +ATOM 1163 CD1 ILE A 71 -1.224 30.444 113.133 +ATOM 1164 H ILE A 71 -4.404 33.412 113.915 +ATOM 1165 HA ILE A 71 -4.110 33.231 111.059 +ATOM 1166 HB ILE A 71 -2.073 32.361 111.462 +ATOM 1167 1HG1 ILE A 71 -3.275 30.703 113.651 +ATOM 1168 2HG1 ILE A 71 -2.992 30.202 111.968 +ATOM 1169 1HG2 ILE A 71 -1.156 32.906 113.680 +ATOM 1170 2HG2 ILE A 71 -2.201 34.214 113.081 +ATOM 1171 3HG2 ILE A 71 -2.805 33.092 114.322 +ATOM 1172 1HD1 ILE A 71 -1.193 29.401 113.449 +ATOM 1173 2HD1 ILE A 71 -0.584 30.577 112.260 +ATOM 1174 3HD1 ILE A 71 -0.867 31.078 113.944 +ATOM 1175 N LEU A 72 -5.708 30.711 112.336 +ATOM 1176 CA LEU A 72 -6.486 29.580 111.819 +ATOM 1177 C LEU A 72 -7.497 30.134 110.833 +ATOM 1178 O LEU A 72 -7.762 29.553 109.799 +ATOM 1179 CB LEU A 72 -7.236 28.813 112.933 +ATOM 1180 CG LEU A 72 -7.489 27.302 112.714 +ATOM 1181 CD1 LEU A 72 -8.809 26.902 113.350 +ATOM 1182 CD2 LEU A 72 -7.509 26.938 111.233 +ATOM 1183 H LEU A 72 -5.784 31.002 113.300 +ATOM 1184 HA LEU A 72 -5.826 28.897 111.284 +ATOM 1185 1HB LEU A 72 -6.525 28.943 113.747 +ATOM 1186 2HB LEU A 72 -8.178 29.297 113.193 +ATOM 1187 HG LEU A 72 -6.653 26.765 113.162 +ATOM 1188 1HD1 LEU A 72 -8.981 25.837 113.193 +ATOM 1189 2HD1 LEU A 72 -8.775 27.109 114.420 +ATOM 1190 3HD1 LEU A 72 -9.619 27.471 112.895 +ATOM 1191 1HD2 LEU A 72 -7.689 25.868 111.124 +ATOM 1192 2HD2 LEU A 72 -8.303 27.493 110.732 +ATOM 1193 3HD2 LEU A 72 -6.549 27.192 110.782 +ATOM 1194 N TYR A 73 -8.052 31.281 111.121 +ATOM 1195 CA TYR A 73 -9.009 31.779 110.185 +ATOM 1196 C TYR A 73 -8.339 32.213 108.899 +ATOM 1197 O TYR A 73 -8.972 32.272 107.842 +ATOM 1198 CB TYR A 73 -9.783 32.941 110.782 +ATOM 1199 CG TYR A 73 -10.108 34.003 109.762 +ATOM 1200 CD1 TYR A 73 -9.154 34.964 109.381 +ATOM 1201 CD2 TYR A 73 -11.342 33.997 109.104 +ATOM 1202 CE1 TYR A 73 -9.432 35.910 108.392 +ATOM 1203 CE2 TYR A 73 -11.637 34.940 108.108 +ATOM 1204 CZ TYR A 73 -10.672 35.888 107.743 +ATOM 1205 OH TYR A 73 -10.952 36.815 106.754 +ATOM 1206 H TYR A 73 -7.817 31.789 111.962 +ATOM 1207 HA TYR A 73 -9.712 30.989 109.919 +ATOM 1208 1HB TYR A 73 -10.702 32.533 111.206 +ATOM 1209 2HB TYR A 73 -9.170 33.361 111.579 +ATOM 1210 HD1 TYR A 73 -8.181 34.964 109.874 +ATOM 1211 HD2 TYR A 73 -12.081 33.244 109.377 +ATOM 1212 HE1 TYR A 73 -8.689 36.661 108.124 +ATOM 1213 HE2 TYR A 73 -12.613 34.933 107.623 +ATOM 1214 HH TYR A 73 -10.222 37.415 106.585 +ATOM 1215 N LEU A 74 -7.076 32.584 109.012 +ATOM 1216 CA LEU A 74 -6.329 33.016 107.829 +ATOM 1217 C LEU A 74 -5.943 31.788 107.008 +ATOM 1218 O LEU A 74 -5.918 31.811 105.800 +ATOM 1219 CB LEU A 74 -5.072 33.749 108.239 +ATOM 1220 CG LEU A 74 -5.259 35.154 108.825 +ATOM 1221 CD1 LEU A 74 -3.940 35.657 109.391 +ATOM 1222 CD2 LEU A 74 -5.725 36.098 107.751 +ATOM 1223 H LEU A 74 -6.625 32.570 109.916 +ATOM 1224 HA LEU A 74 -6.965 33.642 107.204 +ATOM 1225 1HB LEU A 74 -4.719 33.073 109.016 +ATOM 1226 2HB LEU A 74 -4.343 33.784 107.430 +ATOM 1227 HG LEU A 74 -6.023 35.083 109.599 +ATOM 1228 1HD1 LEU A 74 -4.079 36.655 109.806 +ATOM 1229 2HD1 LEU A 74 -3.600 34.982 110.177 +ATOM 1230 3HD1 LEU A 74 -3.195 35.695 108.597 +ATOM 1231 1HD2 LEU A 74 -5.856 37.094 108.175 +ATOM 1232 2HD2 LEU A 74 -4.983 36.137 106.953 +ATOM 1233 3HD2 LEU A 74 -6.675 35.749 107.346 +ATOM 1234 N ALA A 75 -5.607 30.714 107.706 +ATOM 1235 CA ALA A 75 -5.271 29.468 107.047 +ATOM 1236 C ALA A 75 -6.415 29.005 106.157 +ATOM 1237 O ALA A 75 -6.223 28.764 104.974 +ATOM 1238 CB ALA A 75 -4.980 28.419 108.105 +ATOM 1239 H ALA A 75 -5.585 30.764 108.715 +ATOM 1240 HA ALA A 75 -4.403 29.633 106.408 +ATOM 1241 1HB ALA A 75 -4.726 27.476 107.621 +ATOM 1242 2HB ALA A 75 -4.144 28.747 108.723 +ATOM 1243 3HB ALA A 75 -5.860 28.279 108.730 +ATOM 1244 N GLU A 76 -7.613 28.879 106.747 +ATOM 1245 CA GLU A 76 -8.874 28.431 106.075 +ATOM 1246 C GLU A 76 -9.294 29.373 104.931 +ATOM 1247 O GLU A 76 -9.737 28.931 103.876 +ATOM 1248 CB GLU A 76 -9.989 28.367 107.159 +ATOM 1249 CG GLU A 76 -11.363 27.852 106.730 +ATOM 1250 CD GLU A 76 -12.364 27.835 107.894 +ATOM 1251 OE1 GLU A 76 -11.980 28.204 109.031 +ATOM 1252 OE2 GLU A 76 -13.528 27.455 107.676 +ATOM 1253 H GLU A 76 -7.669 29.106 107.730 +ATOM 1254 HA GLU A 76 -8.722 27.453 105.617 +ATOM 1255 1HB GLU A 76 -9.623 27.718 107.954 +ATOM 1256 2HB GLU A 76 -10.117 29.378 107.545 +ATOM 1257 1HG GLU A 76 -11.796 28.410 105.900 +ATOM 1258 2HG GLU A 76 -11.166 26.829 106.414 +ATOM 1259 N ARG A 77 -9.148 30.660 105.159 +ATOM 1260 CA ARG A 77 -9.548 31.678 104.213 +ATOM 1261 C ARG A 77 -8.638 31.756 102.980 +ATOM 1262 O ARG A 77 -9.054 32.220 101.901 +ATOM 1263 CB ARG A 77 -9.566 33.013 104.951 +ATOM 1264 CG ARG A 77 -10.101 34.204 104.195 +ATOM 1265 CD ARG A 77 -8.994 35.076 103.619 +ATOM 1266 NE ARG A 77 -8.693 36.272 104.439 +ATOM 1267 CZ ARG A 77 -9.510 37.312 104.680 +ATOM 1268 NH1 ARG A 77 -10.745 37.333 104.201 +ATOM 1269 NH2 ARG A 77 -9.085 38.328 105.432 +ATOM 1270 H ARG A 77 -8.738 30.951 106.035 +ATOM 1271 HA ARG A 77 -10.542 31.452 103.826 +ATOM 1272 1HB ARG A 77 -10.174 32.875 105.844 +ATOM 1273 2HB ARG A 77 -8.538 33.229 105.242 +ATOM 1274 1HG ARG A 77 -10.727 33.844 103.378 +ATOM 1275 2HG ARG A 77 -10.704 34.804 104.877 +ATOM 1276 1HD ARG A 77 -8.082 34.485 103.542 +ATOM 1277 2HD ARG A 77 -9.291 35.416 102.628 +ATOM 1278 HE ARG A 77 -7.851 36.511 104.945 +ATOM 1279 1HH1 ARG A 77 -11.082 36.559 103.647 +ATOM 1280 2HH1 ARG A 77 -11.344 38.123 104.392 +ATOM 1281 1HH2 ARG A 77 -8.151 38.311 105.817 +ATOM 1282 2HH2 ARG A 77 -9.698 39.109 105.613 +ATOM 1283 N TYR A 78 -7.383 31.349 103.091 +ATOM 1284 CA TYR A 78 -6.566 31.404 101.883 +ATOM 1285 C TYR A 78 -6.350 30.051 101.260 +ATOM 1286 O TYR A 78 -5.521 29.940 100.363 +ATOM 1287 CB TYR A 78 -5.221 32.054 102.139 +ATOM 1288 CG TYR A 78 -5.320 33.540 102.144 +ATOM 1289 CD1 TYR A 78 -5.633 34.253 103.309 +ATOM 1290 CD2 TYR A 78 -5.117 34.248 100.970 +ATOM 1291 CE1 TYR A 78 -5.737 35.644 103.284 +ATOM 1292 CE2 TYR A 78 -5.218 35.637 100.944 +ATOM 1293 CZ TYR A 78 -5.522 36.329 102.095 +ATOM 1294 OH TYR A 78 -5.553 37.696 102.044 +ATOM 1295 H TYR A 78 -7.009 31.017 103.969 +ATOM 1296 HA TYR A 78 -7.069 32.002 101.123 +ATOM 1297 1HB TYR A 78 -4.865 31.691 103.104 +ATOM 1298 2HB TYR A 78 -4.546 31.718 101.353 +ATOM 1299 HD1 TYR A 78 -5.795 33.702 104.235 +ATOM 1300 HD2 TYR A 78 -4.876 33.699 100.059 +ATOM 1301 HE1 TYR A 78 -5.984 36.194 104.191 +ATOM 1302 HE2 TYR A 78 -5.057 36.178 100.011 +ATOM 1303 HH TYR A 78 -5.350 38.044 101.172 +ATOM 1304 N GLY A 79 -7.028 29.023 101.775 +ATOM 1305 CA GLY A 79 -7.042 27.743 101.060 +ATOM 1306 C GLY A 79 -6.239 26.641 101.678 +ATOM 1307 O GLY A 79 -6.048 25.601 101.056 +ATOM 1308 H GLY A 79 -7.526 29.126 102.648 +ATOM 1309 1HA GLY A 79 -8.069 27.382 100.996 +ATOM 1310 2HA GLY A 79 -6.647 27.892 100.056 +ATOM 1311 N PHE A 80 -5.792 26.847 102.897 +ATOM 1312 CA PHE A 80 -4.975 25.882 103.571 +ATOM 1313 C PHE A 80 -5.853 24.948 104.379 +ATOM 1314 O PHE A 80 -6.775 25.392 105.054 +ATOM 1315 CB PHE A 80 -3.984 26.611 104.477 +ATOM 1316 CG PHE A 80 -2.987 27.472 103.714 +ATOM 1317 CD1 PHE A 80 -1.837 26.913 103.165 +ATOM 1318 CD2 PHE A 80 -3.225 28.805 103.454 +ATOM 1319 CE1 PHE A 80 -0.972 27.633 102.348 +ATOM 1320 CE2 PHE A 80 -2.370 29.546 102.631 +ATOM 1321 CZ PHE A 80 -1.245 28.964 102.084 +ATOM 1322 H PHE A 80 -6.030 27.707 103.370 +ATOM 1323 HA PHE A 80 -4.441 25.274 102.840 +ATOM 1324 1HB PHE A 80 -4.516 27.274 105.159 +ATOM 1325 2HB PHE A 80 -3.403 25.891 105.052 +ATOM 1326 HD1 PHE A 80 -1.598 25.871 103.378 +ATOM 1327 HD2 PHE A 80 -4.097 29.287 103.899 +ATOM 1328 HE1 PHE A 80 -0.093 27.148 101.925 +ATOM 1329 HE2 PHE A 80 -2.589 30.592 102.417 +ATOM 1330 HZ PHE A 80 -0.575 29.544 101.451 +ATOM 1331 N GLU A 81 -5.542 23.664 104.319 +ATOM 1332 CA GLU A 81 -6.325 22.669 104.997 +ATOM 1333 C GLU A 81 -6.185 22.744 106.497 +ATOM 1334 O GLU A 81 -6.879 22.016 107.226 +ATOM 1335 CB GLU A 81 -5.925 21.275 104.524 +ATOM 1336 CG GLU A 81 -6.571 20.826 103.210 +ATOM 1337 CD GLU A 81 -8.097 20.919 103.215 +ATOM 1338 OE1 GLU A 81 -8.765 20.008 103.782 +ATOM 1339 OE2 GLU A 81 -8.632 21.901 102.637 +ATOM 1340 H GLU A 81 -4.735 23.376 103.784 +ATOM 1341 HA GLU A 81 -7.384 22.827 104.789 +ATOM 1342 1HB GLU A 81 -4.841 21.278 104.406 +ATOM 1343 2HB GLU A 81 -6.203 20.578 105.315 +ATOM 1344 1HG GLU A 81 -6.203 21.367 102.339 +ATOM 1345 2HG GLU A 81 -6.289 19.777 103.131 +ATOM 1346 N SER A 82 -5.276 23.588 106.981 +ATOM 1347 CA SER A 82 -5.104 23.721 108.443 +ATOM 1348 C SER A 82 -4.076 24.796 108.854 +ATOM 1349 O SER A 82 -3.457 25.456 108.016 +ATOM 1350 CB SER A 82 -4.725 22.378 109.043 +ATOM 1351 OG SER A 82 -3.341 22.185 108.978 +ATOM 1352 H SER A 82 -4.706 24.135 106.352 +ATOM 1353 HA SER A 82 -6.037 23.918 108.973 +ATOM 1354 1HB SER A 82 -5.052 22.356 110.082 +ATOM 1355 2HB SER A 82 -5.233 21.591 108.487 +ATOM 1356 HG SER A 82 -3.119 21.333 109.361 +ATOM 1357 N GLN A 83 -3.927 24.985 110.142 +ATOM 1358 CA GLN A 83 -3.003 25.960 110.658 +ATOM 1359 C GLN A 83 -1.572 25.495 110.473 +ATOM 1360 O GLN A 83 -0.714 26.260 110.070 +ATOM 1361 CB GLN A 83 -3.264 26.149 112.125 +ATOM 1362 CG GLN A 83 -2.508 27.325 112.698 +ATOM 1363 CD GLN A 83 -2.749 27.500 114.167 +ATOM 1364 OE1 GLN A 83 -2.157 28.369 114.826 +ATOM 1365 NE2 GLN A 83 -3.618 26.670 114.697 +ATOM 1366 H GLN A 83 -4.474 24.433 110.788 +ATOM 1367 HA GLN A 83 -3.105 26.891 110.100 +ATOM 1368 1HB GLN A 83 -4.339 26.291 112.238 +ATOM 1369 2HB GLN A 83 -2.966 25.224 112.619 +ATOM 1370 1HG GLN A 83 -1.448 27.492 112.511 +ATOM 1371 2HG GLN A 83 -3.092 28.073 112.161 +ATOM 1372 1HE2 GLN A 83 -3.831 26.725 115.673 +ATOM 1373 2HE2 GLN A 83 -4.067 25.984 114.125 +ATOM 1374 N GLN A 84 -1.345 24.217 110.781 +ATOM 1375 CA GLN A 84 -0.053 23.575 110.664 +ATOM 1376 C GLN A 84 0.468 23.671 109.261 +ATOM 1377 O GLN A 84 1.634 23.960 109.054 +ATOM 1378 CB GLN A 84 -0.152 22.121 111.074 +ATOM 1379 CG GLN A 84 -0.602 21.950 112.533 +ATOM 1380 CD GLN A 84 -2.072 22.310 112.757 +ATOM 1381 OE1 GLN A 84 -2.837 22.526 111.818 +ATOM 1382 NE2 GLN A 84 -2.474 22.376 114.012 +ATOM 1383 H GLN A 84 -2.121 23.664 111.116 +ATOM 1384 HA GLN A 84 0.668 24.087 111.301 +ATOM 1385 1HB GLN A 84 -0.863 21.650 110.395 +ATOM 1386 2HB GLN A 84 0.835 21.684 110.925 +ATOM 1387 1HG GLN A 84 -0.397 21.050 113.112 +ATOM 1388 2HG GLN A 84 0.012 22.769 112.909 +ATOM 1389 1HE2 GLN A 84 -3.425 22.607 114.222 +ATOM 1390 2HE2 GLN A 84 -1.829 22.194 114.754 +ATOM 1391 N THR A 85 -0.391 23.430 108.288 +ATOM 1392 CA THR A 85 0.006 23.527 106.887 +ATOM 1393 C THR A 85 0.429 24.954 106.531 +ATOM 1394 O THR A 85 1.401 25.162 105.820 +ATOM 1395 CB THR A 85 -1.149 23.057 105.971 +ATOM 1396 OG1 THR A 85 -1.089 21.634 105.817 +ATOM 1397 CG2 THR A 85 -1.057 23.713 104.611 +ATOM 1398 H THR A 85 -1.341 23.174 108.517 +ATOM 1399 HA THR A 85 0.874 22.893 106.705 +ATOM 1400 HB THR A 85 -2.099 23.324 106.433 +ATOM 1401 HG1 THR A 85 -1.806 21.344 105.248 +ATOM 1402 1HG2 THR A 85 -1.880 23.367 103.985 +ATOM 1403 2HG2 THR A 85 -1.116 24.795 104.725 +ATOM 1404 3HG2 THR A 85 -0.109 23.448 104.144 +ATOM 1405 N LEU A 86 -0.315 25.932 107.027 +ATOM 1406 CA LEU A 86 0.008 27.331 106.758 +ATOM 1407 C LEU A 86 1.210 27.747 107.561 +ATOM 1408 O LEU A 86 2.000 28.531 107.079 +ATOM 1409 CB LEU A 86 -1.131 28.250 107.127 +ATOM 1410 CG LEU A 86 -0.800 29.731 107.162 +ATOM 1411 CD1 LEU A 86 -0.481 30.242 105.798 +ATOM 1412 CD2 LEU A 86 -1.982 30.505 107.732 +ATOM 1413 H LEU A 86 -1.116 25.707 107.599 +ATOM 1414 HA LEU A 86 0.270 27.450 105.707 +ATOM 1415 1HB LEU A 86 -1.803 28.041 106.297 +ATOM 1416 2HB LEU A 86 -1.605 27.951 108.062 +ATOM 1417 HG LEU A 86 0.051 29.857 107.832 +ATOM 1418 1HD1 LEU A 86 -0.248 31.305 105.853 +ATOM 1419 2HD1 LEU A 86 0.379 29.703 105.399 +ATOM 1420 3HD1 LEU A 86 -1.339 30.093 105.144 +ATOM 1421 1HD2 LEU A 86 -1.742 31.568 107.757 +ATOM 1422 2HD2 LEU A 86 -2.859 30.345 107.105 +ATOM 1423 3HD2 LEU A 86 -2.192 30.157 108.744 +ATOM 1424 N THR A 87 1.267 27.295 108.813 +ATOM 1425 CA THR A 87 2.388 27.553 109.661 +ATOM 1426 C THR A 87 3.685 27.105 108.973 +ATOM 1427 O THR A 87 4.640 27.866 108.906 +ATOM 1428 CB THR A 87 2.234 26.802 110.985 +ATOM 1429 OG1 THR A 87 0.964 27.078 111.572 +ATOM 1430 CG2 THR A 87 3.322 27.200 111.963 +ATOM 1431 H THR A 87 0.494 26.754 109.174 +ATOM 1432 HA THR A 87 2.477 28.625 109.839 +ATOM 1433 HB THR A 87 2.302 25.731 110.795 +ATOM 1434 HG1 THR A 87 0.887 28.021 111.737 +ATOM 1435 1HG2 THR A 87 3.190 26.652 112.896 +ATOM 1436 2HG2 THR A 87 4.297 26.964 111.537 +ATOM 1437 3HG2 THR A 87 3.260 28.270 112.159 +ATOM 1438 N ARG A 88 3.731 25.887 108.437 +ATOM 1439 CA ARG A 88 4.965 25.424 107.745 +ATOM 1440 C ARG A 88 5.257 26.156 106.433 +ATOM 1441 O ARG A 88 6.412 26.428 106.126 +ATOM 1442 CB ARG A 88 4.903 23.935 107.482 +ATOM 1443 CG ARG A 88 5.736 23.459 106.359 +ATOM 1444 CD ARG A 88 5.709 21.955 106.335 +ATOM 1445 NE ARG A 88 4.485 21.437 105.719 +ATOM 1446 CZ ARG A 88 4.123 20.157 105.825 +ATOM 1447 NH1 ARG A 88 4.880 19.325 106.531 +ATOM 1448 NH2 ARG A 88 3.017 19.704 105.251 +ATOM 1449 H ARG A 88 2.928 25.277 108.500 +ATOM 1450 HA ARG A 88 5.834 25.613 108.375 +ATOM 1451 1HB ARG A 88 5.220 23.437 108.397 +ATOM 1452 2HB ARG A 88 3.860 23.691 107.279 +ATOM 1453 1HG ARG A 88 5.333 23.866 105.431 +ATOM 1454 2HG ARG A 88 6.753 23.824 106.504 +ATOM 1455 1HD ARG A 88 6.565 21.595 105.766 +ATOM 1456 2HD ARG A 88 5.770 21.584 107.357 +ATOM 1457 HE ARG A 88 3.787 21.919 105.169 +ATOM 1458 1HH1 ARG A 88 5.718 19.666 106.980 +ATOM 1459 2HH1 ARG A 88 4.614 18.355 106.616 +ATOM 1460 1HH2 ARG A 88 2.432 20.335 104.721 +ATOM 1461 2HH2 ARG A 88 2.765 18.731 105.345 +ATOM 1462 N THR A 89 4.235 26.444 105.639 +ATOM 1463 CA THR A 89 4.451 27.186 104.390 +ATOM 1464 C THR A 89 4.967 28.625 104.697 +ATOM 1465 O THR A 89 5.887 29.145 104.053 +ATOM 1466 CB THR A 89 3.118 27.287 103.583 +ATOM 1467 OG1 THR A 89 3.037 26.246 102.628 +ATOM 1468 CG2 THR A 89 3.070 28.574 102.791 +ATOM 1469 H THR A 89 3.303 26.151 105.894 +ATOM 1470 HA THR A 89 5.222 26.694 103.797 +ATOM 1471 HB THR A 89 2.279 27.191 104.272 +ATOM 1472 HG1 THR A 89 3.067 25.398 103.077 +ATOM 1473 1HG2 THR A 89 2.133 28.624 102.237 +ATOM 1474 2HG2 THR A 89 3.136 29.422 103.472 +ATOM 1475 3HG2 THR A 89 3.906 28.602 102.094 +ATOM 1476 N PHE A 90 4.297 29.288 105.626 +ATOM 1477 CA PHE A 90 4.700 30.621 106.021 +ATOM 1478 C PHE A 90 6.160 30.590 106.449 +ATOM 1479 O PHE A 90 6.966 31.386 105.974 +ATOM 1480 CB PHE A 90 3.852 31.134 107.191 +ATOM 1481 CG PHE A 90 3.782 32.634 107.291 +ATOM 1482 CD1 PHE A 90 2.918 33.338 106.473 +ATOM 1483 CD2 PHE A 90 4.569 33.342 108.204 +ATOM 1484 CE1 PHE A 90 2.800 34.716 106.577 +ATOM 1485 CE2 PHE A 90 4.454 34.723 108.310 +ATOM 1486 CZ PHE A 90 3.582 35.415 107.483 +ATOM 1487 H PHE A 90 3.495 28.859 106.065 +ATOM 1488 HA PHE A 90 4.620 31.299 105.170 +ATOM 1489 1HB PHE A 90 2.825 30.784 107.092 +ATOM 1490 2HB PHE A 90 4.265 30.782 108.135 +ATOM 1491 HD1 PHE A 90 2.322 32.797 105.737 +ATOM 1492 HD2 PHE A 90 5.274 32.798 108.833 +ATOM 1493 HE1 PHE A 90 2.091 35.251 105.946 +ATOM 1494 HE2 PHE A 90 5.050 35.266 109.043 +ATOM 1495 HZ PHE A 90 3.511 36.500 107.542 +ATOM 1496 N LYS A 91 6.487 29.631 107.335 +ATOM 1497 CA LYS A 91 7.838 29.472 107.938 +ATOM 1498 C LYS A 91 8.906 29.290 106.866 +ATOM 1499 O LYS A 91 10.009 29.798 106.982 +ATOM 1500 CB LYS A 91 7.885 28.253 108.889 +ATOM 1501 CG LYS A 91 9.305 27.828 109.272 +ATOM 1502 CD LYS A 91 9.712 28.345 110.616 +ATOM 1503 CE LYS A 91 11.156 27.951 110.899 +ATOM 1504 NZ LYS A 91 11.977 29.101 111.364 +ATOM 1505 H LYS A 91 5.768 28.976 107.608 +ATOM 1506 HA LYS A 91 8.104 30.374 108.490 +ATOM 1507 1HB LYS A 91 7.326 28.525 109.785 +ATOM 1508 2HB LYS A 91 7.378 27.432 108.382 +ATOM 1509 1HG LYS A 91 9.349 26.738 109.283 +ATOM 1510 2HG LYS A 91 9.996 28.211 108.521 +ATOM 1511 1HD LYS A 91 9.607 29.431 110.617 +ATOM 1512 2HD LYS A 91 9.049 27.917 111.368 +ATOM 1513 1HE LYS A 91 11.155 27.178 111.666 +ATOM 1514 2HE LYS A 91 11.587 27.551 109.981 +ATOM 1515 1HZ LYS A 91 12.923 28.791 111.537 +ATOM 1516 2HZ LYS A 91 11.983 29.820 110.654 +ATOM 1517 3HZ LYS A 91 11.583 29.473 112.216 +ATOM 1518 N ASN A 92 8.521 28.545 105.847 +ATOM 1519 CA ASN A 92 9.339 28.226 104.704 +ATOM 1520 C ASN A 92 9.565 29.455 103.786 +ATOM 1521 O ASN A 92 10.618 29.624 103.165 +ATOM 1522 CB ASN A 92 8.644 27.104 103.959 +ATOM 1523 CG ASN A 92 8.765 25.816 104.715 +ATOM 1524 OD1 ASN A 92 9.066 25.793 105.926 +ATOM 1525 ND2 ASN A 92 8.549 24.721 103.999 +ATOM 1526 H ASN A 92 7.583 28.170 105.870 +ATOM 1527 HA ASN A 92 10.330 27.911 105.035 +ATOM 1528 1HB ASN A 92 7.639 27.239 103.558 +ATOM 1529 2HB ASN A 92 9.365 27.114 103.142 +ATOM 1530 1HD2 ASN A 92 8.611 23.821 104.432 +ATOM 1531 2HD2 ASN A 92 8.325 24.795 103.028 +ATOM 1532 N TYR A 93 8.601 30.339 103.740 +ATOM 1533 CA TYR A 93 8.693 31.482 102.847 +ATOM 1534 C TYR A 93 9.343 32.665 103.531 +ATOM 1535 O TYR A 93 10.003 33.456 102.854 +ATOM 1536 CB TYR A 93 7.291 31.885 102.357 +ATOM 1537 CG TYR A 93 7.275 33.026 101.398 +ATOM 1538 CD1 TYR A 93 7.414 34.342 101.807 +ATOM 1539 CD2 TYR A 93 7.125 32.776 100.046 +ATOM 1540 CE1 TYR A 93 7.391 35.386 100.891 +ATOM 1541 CE2 TYR A 93 7.101 33.792 99.112 +ATOM 1542 CZ TYR A 93 7.236 35.099 99.540 +ATOM 1543 OH TYR A 93 7.133 36.111 98.645 +ATOM 1544 H TYR A 93 7.788 30.226 104.329 +ATOM 1545 HA TYR A 93 9.323 31.234 101.992 +ATOM 1546 1HB TYR A 93 6.852 31.009 101.878 +ATOM 1547 2HB TYR A 93 6.706 32.149 103.237 +ATOM 1548 HD1 TYR A 93 7.542 34.552 102.869 +ATOM 1549 HD2 TYR A 93 7.022 31.744 99.710 +ATOM 1550 HE1 TYR A 93 7.494 36.417 101.228 +ATOM 1551 HE2 TYR A 93 6.976 33.557 98.055 +ATOM 1552 HH TYR A 93 7.242 36.978 99.044 +ATOM 1553 N PHE A 94 9.150 32.781 104.867 +ATOM 1554 CA PHE A 94 9.645 33.927 105.667 +ATOM 1555 C PHE A 94 10.725 33.563 106.690 +ATOM 1556 O PHE A 94 11.448 34.442 107.155 +ATOM 1557 CB PHE A 94 8.476 34.561 106.413 +ATOM 1558 CG PHE A 94 7.651 35.442 105.551 +ATOM 1559 CD1 PHE A 94 8.181 36.621 105.008 +ATOM 1560 CD2 PHE A 94 6.328 35.118 105.308 +ATOM 1561 CE1 PHE A 94 7.401 37.453 104.219 +ATOM 1562 CE2 PHE A 94 5.533 35.960 104.512 +ATOM 1563 CZ PHE A 94 6.068 37.129 103.976 +ATOM 1564 H PHE A 94 8.643 32.049 105.343 +ATOM 1565 HA PHE A 94 10.115 34.661 105.011 +ATOM 1566 1HB PHE A 94 7.817 33.787 106.804 +ATOM 1567 2HB PHE A 94 8.845 35.173 107.235 +ATOM 1568 HD1 PHE A 94 9.220 36.881 105.212 +ATOM 1569 HD2 PHE A 94 5.915 34.205 105.740 +ATOM 1570 HE1 PHE A 94 7.832 38.358 103.791 +ATOM 1571 HE2 PHE A 94 4.493 35.701 104.312 +ATOM 1572 HZ PHE A 94 5.448 37.788 103.371 +ATOM 1573 N ASP A 95 10.813 32.285 107.054 +ATOM 1574 CA ASP A 95 11.799 31.821 108.050 +ATOM 1575 C ASP A 95 11.418 32.248 109.480 +ATOM 1576 O ASP A 95 12.236 32.268 110.408 +ATOM 1577 CB ASP A 95 13.204 32.299 107.675 +ATOM 1578 CG ASP A 95 13.749 31.592 106.433 +ATOM 1579 OD1 ASP A 95 13.813 30.331 106.421 +ATOM 1580 OD2 ASP A 95 14.094 32.306 105.456 +ATOM 1581 H ASP A 95 10.186 31.613 106.636 +ATOM 1582 HA ASP A 95 11.831 30.731 108.058 +ATOM 1583 1HB ASP A 95 13.280 33.381 107.566 +ATOM 1584 2HB ASP A 95 13.757 31.982 108.560 +ATOM 1585 N VAL A 96 10.133 32.556 109.620 +ATOM 1586 CA VAL A 96 9.498 32.972 110.853 +ATOM 1587 C VAL A 96 8.046 32.506 110.793 +ATOM 1588 O VAL A 96 7.376 32.797 109.813 +ATOM 1589 CB VAL A 96 9.492 34.504 110.995 +ATOM 1590 CG1 VAL A 96 8.967 34.868 112.371 +ATOM 1591 CG2 VAL A 96 10.878 35.074 110.817 +ATOM 1592 H VAL A 96 9.550 32.495 108.797 +ATOM 1593 HA VAL A 96 9.951 32.484 111.717 +ATOM 1594 HB VAL A 96 8.851 34.929 110.222 +ATOM 1595 1HG1 VAL A 96 8.958 35.953 112.482 +ATOM 1596 2HG1 VAL A 96 7.954 34.484 112.487 +ATOM 1597 3HG1 VAL A 96 9.612 34.431 113.134 +ATOM 1598 1HG2 VAL A 96 10.842 36.158 110.922 +ATOM 1599 2HG2 VAL A 96 11.542 34.657 111.575 +ATOM 1600 3HG2 VAL A 96 11.252 34.818 109.826 +ATOM 1601 N PRO A 97 7.539 31.768 111.797 +ATOM 1602 CA PRO A 97 6.162 31.291 111.803 +ATOM 1603 C PRO A 97 5.283 32.490 111.826 +ATOM 1604 O PRO A 97 5.778 33.584 112.164 +ATOM 1605 CB PRO A 97 6.043 30.486 113.059 +ATOM 1606 CG PRO A 97 7.451 30.099 113.329 +ATOM 1607 CD PRO A 97 8.244 31.336 112.999 +ATOM 1608 HA PRO A 97 5.985 30.745 110.988 +ATOM 1609 1HB PRO A 97 5.820 31.139 113.659 +ATOM 1610 2HB PRO A 97 5.619 29.788 112.770 +ATOM 1611 1HG PRO A 97 7.563 30.060 114.168 +ATOM 1612 2HG PRO A 97 7.727 29.537 112.631 +ATOM 1613 1HD PRO A 97 8.124 32.057 113.611 +ATOM 1614 2HD PRO A 97 9.126 31.167 112.680 +ATOM 1615 N PRO A 98 3.966 32.288 111.597 +ATOM 1616 CA PRO A 98 2.975 33.373 111.528 +ATOM 1617 C PRO A 98 2.782 34.199 112.788 +ATOM 1618 O PRO A 98 2.801 35.424 112.718 +ATOM 1619 CB PRO A 98 1.682 32.667 111.087 +ATOM 1620 CG PRO A 98 2.135 31.336 110.561 +ATOM 1621 CD PRO A 98 3.310 30.979 111.448 +ATOM 1622 HA PRO A 98 3.229 34.024 110.818 +ATOM 1623 1HB PRO A 98 1.289 32.510 111.898 +ATOM 1624 2HB PRO A 98 1.450 33.153 110.409 +ATOM 1625 1HG PRO A 98 1.573 30.748 110.797 +ATOM 1626 2HG PRO A 98 2.580 31.490 109.751 +ATOM 1627 1HD PRO A 98 3.064 30.740 112.338 +ATOM 1628 2HD PRO A 98 3.977 30.454 111.016 +ATOM 1629 N HIS A 99 2.604 33.566 113.934 +ATOM 1630 CA HIS A 99 2.365 34.345 115.128 +ATOM 1631 C HIS A 99 3.572 35.200 115.502 +ATOM 1632 O HIS A 99 3.435 36.420 115.736 +ATOM 1633 CB HIS A 99 1.928 33.435 116.279 +ATOM 1634 CG HIS A 99 1.459 34.232 117.446 +ATOM 1635 ND1 HIS A 99 1.712 33.862 118.745 +ATOM 1636 CD2 HIS A 99 0.924 35.480 117.504 +ATOM 1637 CE1 HIS A 99 1.360 34.839 119.544 +ATOM 1638 NE2 HIS A 99 0.880 35.836 118.821 +ATOM 1639 H HIS A 99 2.634 32.557 113.975 +ATOM 1640 HA HIS A 99 1.544 35.040 114.954 +ATOM 1641 1HB HIS A 99 1.106 32.793 115.960 +ATOM 1642 2HB HIS A 99 2.764 32.818 116.608 +ATOM 1643 HD2 HIS A 99 0.562 36.167 116.739 +ATOM 1644 HE1 HIS A 99 1.485 34.746 120.623 +ATOM 1645 HE2 HIS A 99 0.535 36.718 119.172 +ATOM 1646 N LYS A 100 4.753 34.560 115.577 +ATOM 1647 CA LYS A 100 6.008 35.286 115.845 +ATOM 1648 C LYS A 100 6.165 36.443 114.836 +ATOM 1649 O LYS A 100 6.536 37.544 115.192 +ATOM 1650 CB LYS A 100 7.197 34.307 115.791 +ATOM 1651 CG LYS A 100 8.514 34.910 116.270 +ATOM 1652 CD LYS A 100 9.489 33.890 116.866 +ATOM 1653 CE LYS A 100 10.163 33.050 115.797 +ATOM 1654 NZ LYS A 100 10.931 31.926 116.414 +ATOM 1655 H LYS A 100 4.781 33.559 115.447 +ATOM 1656 HA LYS A 100 5.973 35.728 116.842 +ATOM 1657 1HB LYS A 100 6.935 33.452 116.415 +ATOM 1658 2HB LYS A 100 7.297 33.982 114.755 +ATOM 1659 1HG LYS A 100 9.003 35.391 115.422 +ATOM 1660 2HG LYS A 100 8.296 35.656 117.034 +ATOM 1661 1HD LYS A 100 10.252 34.428 117.431 +ATOM 1662 2HD LYS A 100 8.937 33.233 117.538 +ATOM 1663 1HE LYS A 100 9.393 32.657 115.135 +ATOM 1664 2HE LYS A 100 10.835 33.694 115.230 +ATOM 1665 1HZ LYS A 100 11.372 31.380 115.687 +ATOM 1666 2HZ LYS A 100 11.639 32.300 117.030 +ATOM 1667 3HZ LYS A 100 10.302 31.338 116.942 +ATOM 1668 N TYR A 101 5.829 36.215 113.570 +ATOM 1669 CA TYR A 101 5.886 37.295 112.581 +ATOM 1670 C TYR A 101 4.871 38.390 112.914 +ATOM 1671 O TYR A 101 5.083 39.574 112.633 +ATOM 1672 CB TYR A 101 5.594 36.737 111.177 +ATOM 1673 CG TYR A 101 5.772 37.731 110.018 +ATOM 1674 CD1 TYR A 101 4.773 38.671 109.742 +ATOM 1675 CD2 TYR A 101 6.918 37.748 109.203 +ATOM 1676 CE1 TYR A 101 4.898 39.587 108.704 +ATOM 1677 CE2 TYR A 101 7.041 38.656 108.172 +ATOM 1678 CZ TYR A 101 6.024 39.579 107.924 +ATOM 1679 OH TYR A 101 6.121 40.501 106.870 +ATOM 1680 H TYR A 101 5.533 35.292 113.288 +ATOM 1681 HA TYR A 101 6.871 37.763 112.600 +ATOM 1682 1HB TYR A 101 6.267 35.893 111.019 +ATOM 1683 2HB TYR A 101 4.563 36.385 111.179 +ATOM 1684 HD1 TYR A 101 3.874 38.680 110.359 +ATOM 1685 HD2 TYR A 101 7.713 37.028 109.398 +ATOM 1686 HE1 TYR A 101 4.106 40.310 108.510 +ATOM 1687 HE2 TYR A 101 7.935 38.654 107.547 +ATOM 1688 HH TYR A 101 6.937 40.415 106.370 +ATOM 1689 N ARG A 102 3.754 37.977 113.487 +ATOM 1690 CA ARG A 102 2.701 38.907 113.813 +ATOM 1691 C ARG A 102 3.138 39.882 114.889 +ATOM 1692 O ARG A 102 2.820 41.073 114.831 +ATOM 1693 CB ARG A 102 1.454 38.134 114.269 +ATOM 1694 CG ARG A 102 0.543 38.886 115.247 +ATOM 1695 CD ARG A 102 -0.784 39.265 114.619 +ATOM 1696 NE ARG A 102 -1.718 38.151 114.657 +ATOM 1697 CZ ARG A 102 -2.734 38.028 113.836 +ATOM 1698 NH1 ARG A 102 -2.976 38.975 112.955 +ATOM 1699 NH2 ARG A 102 -3.514 36.969 113.903 +ATOM 1700 H ARG A 102 3.636 36.997 113.700 +ATOM 1701 HA ARG A 102 2.453 39.506 112.936 +ATOM 1702 1HB ARG A 102 0.888 37.886 113.372 +ATOM 1703 2HB ARG A 102 1.804 37.217 114.742 +ATOM 1704 1HG ARG A 102 0.358 38.247 116.110 +ATOM 1705 2HG ARG A 102 1.056 39.793 115.570 +ATOM 1706 1HD ARG A 102 -1.208 40.106 115.167 +ATOM 1707 2HD ARG A 102 -0.615 39.555 113.583 +ATOM 1708 HE ARG A 102 -1.740 37.349 115.272 +ATOM 1709 1HH1 ARG A 102 -2.379 39.789 112.916 +ATOM 1710 2HH1 ARG A 102 -3.757 38.884 112.322 +ATOM 1711 1HH2 ARG A 102 -3.327 36.251 114.589 +ATOM 1712 2HH2 ARG A 102 -4.294 36.880 113.270 +ATOM 1713 N MET A 103 3.875 39.385 115.860 +ATOM 1714 CA MET A 103 4.284 40.194 117.016 +ATOM 1715 C MET A 103 5.677 40.815 116.907 +ATOM 1716 O MET A 103 6.343 40.914 117.918 +ATOM 1717 CB MET A 103 4.236 39.329 118.285 +ATOM 1718 CG MET A 103 2.992 38.488 118.432 +ATOM 1719 SD MET A 103 1.837 39.192 119.621 +ATOM 1720 CE MET A 103 0.988 40.439 118.707 +ATOM 1721 H MET A 103 4.168 38.420 115.809 +ATOM 1722 HA MET A 103 3.612 41.044 117.131 +ATOM 1723 1HB MET A 103 5.109 38.679 118.258 +ATOM 1724 2HB MET A 103 4.313 40.008 119.135 +ATOM 1725 1HG MET A 103 2.512 38.418 117.456 +ATOM 1726 2HG MET A 103 3.292 37.494 118.762 +ATOM 1727 1HE MET A 103 0.257 40.929 119.351 +ATOM 1728 2HE MET A 103 1.705 41.177 118.345 +ATOM 1729 3HE MET A 103 0.476 39.983 117.859 +ATOM 1730 N THR A 104 6.116 41.245 115.727 +ATOM 1731 CA THR A 104 7.441 41.840 115.626 +ATOM 1732 C THR A 104 7.434 43.036 114.737 +ATOM 1733 O THR A 104 6.933 42.973 113.629 +ATOM 1734 CB THR A 104 8.415 40.863 115.047 +ATOM 1735 OG1 THR A 104 7.865 40.351 113.822 +ATOM 1736 CG2 THR A 104 8.645 39.744 116.050 +ATOM 1737 H THR A 104 5.534 41.159 114.906 +ATOM 1738 HA THR A 104 7.764 42.189 116.607 +ATOM 1739 HB THR A 104 9.353 41.378 114.840 +ATOM 1740 HG1 THR A 104 7.029 39.915 114.005 +ATOM 1741 1HG2 THR A 104 9.354 39.027 115.637 +ATOM 1742 2HG2 THR A 104 9.045 40.161 116.974 +ATOM 1743 3HG2 THR A 104 7.700 39.243 116.257 +ATOM 1744 N ASN A 105 8.015 44.125 115.224 +ATOM 1745 CA ASN A 105 7.992 45.375 114.481 +ATOM 1746 C ASN A 105 9.006 45.363 113.346 +ATOM 1747 O ASN A 105 8.613 45.402 112.177 +ATOM 1748 CB ASN A 105 8.251 46.591 115.417 +ATOM 1749 CG ASN A 105 7.438 46.628 116.731 +ATOM 1750 OD1 ASN A 105 7.919 46.219 117.807 +ATOM 1751 ND2 ASN A 105 6.183 47.089 116.638 +ATOM 1752 H ASN A 105 8.478 44.085 116.121 +ATOM 1753 HA ASN A 105 7.013 45.512 114.018 +ATOM 1754 1HB ASN A 105 9.268 46.904 115.657 +ATOM 1755 2HB ASN A 105 7.807 47.303 114.721 +ATOM 1756 1HD2 ASN A 105 5.607 47.138 117.455 +ATOM 1757 2HD2 ASN A 105 5.823 47.385 115.754 +ATOM 1758 N MET A 106 10.300 45.281 113.707 +ATOM 1759 CA MET A 106 11.418 45.341 112.752 +ATOM 1760 C MET A 106 11.136 44.544 111.504 +ATOM 1761 O MET A 106 11.402 45.021 110.390 +ATOM 1762 CB MET A 106 12.688 44.829 113.409 +ATOM 1763 CG MET A 106 13.624 45.920 113.901 +ATOM 1764 SD MET A 106 14.758 45.297 115.167 +ATOM 1765 CE MET A 106 13.845 45.684 116.675 +ATOM 1766 H MET A 106 10.516 45.172 114.688 +ATOM 1767 HA MET A 106 11.574 46.369 112.426 +ATOM 1768 1HB MET A 106 12.382 44.206 114.248 +ATOM 1769 2HB MET A 106 13.203 44.215 112.669 +ATOM 1770 1HG MET A 106 14.191 46.291 113.048 +ATOM 1771 2HG MET A 106 13.018 46.726 114.313 +ATOM 1772 1HE MET A 106 14.419 45.358 117.543 +ATOM 1773 2HE MET A 106 13.678 46.760 116.733 +ATOM 1774 3HE MET A 106 12.885 45.168 116.661 +ATOM 1775 N GLN A 107 10.630 43.303 111.709 +ATOM 1776 CA GLN A 107 10.223 42.445 110.588 +ATOM 1777 C GLN A 107 9.422 43.336 109.643 +ATOM 1778 O GLN A 107 8.369 43.853 110.051 +ATOM 1779 CB GLN A 107 9.356 41.249 111.087 +ATOM 1780 CG GLN A 107 9.832 39.866 110.620 +ATOM 1781 CD GLN A 107 11.073 39.332 111.347 +ATOM 1782 OE1 GLN A 107 12.199 39.486 110.874 +ATOM 1783 NE2 GLN A 107 10.874 38.714 112.513 +ATOM 1784 H GLN A 107 10.531 42.961 112.654 +ATOM 1785 HA GLN A 107 11.108 42.081 110.067 +ATOM 1786 1HB GLN A 107 9.365 41.287 112.176 +ATOM 1787 2HB GLN A 107 8.342 41.423 110.726 +ATOM 1788 1HG GLN A 107 9.158 39.017 110.509 +ATOM 1789 2HG GLN A 107 10.144 40.211 109.633 +ATOM 1790 1HE2 GLN A 107 11.652 38.348 113.025 +ATOM 1791 2HE2 GLN A 107 9.947 38.617 112.876 +ATOM 1792 N GLY A 108 9.964 43.556 108.412 +ATOM 1793 CA GLY A 108 9.338 44.461 107.458 +ATOM 1794 C GLY A 108 8.801 43.837 106.169 +ATOM 1795 O GLY A 108 8.453 42.645 106.099 +ATOM 1796 H GLY A 108 10.818 43.081 108.156 +ATOM 1797 1HA GLY A 108 8.489 44.950 107.935 +ATOM 1798 2HA GLY A 108 10.064 45.213 107.152 +ATOM 1799 N GLU A 109 8.730 44.699 105.149 +ATOM 1800 CA GLU A 109 8.201 44.363 103.841 +ATOM 1801 C GLU A 109 9.052 43.314 103.154 +ATOM 1802 O GLU A 109 8.747 42.848 102.062 +ATOM 1803 CB GLU A 109 8.124 45.629 102.993 +ATOM 1804 CG GLU A 109 7.317 45.455 101.724 +ATOM 1805 CD GLU A 109 6.152 46.422 101.621 +ATOM 1806 OE1 GLU A 109 5.642 46.875 102.672 +ATOM 1807 OE2 GLU A 109 5.745 46.727 100.478 +ATOM 1808 H GLU A 109 9.065 45.640 105.298 +ATOM 1809 HA GLU A 109 7.205 43.932 103.945 +ATOM 1810 1HB GLU A 109 7.674 46.402 103.616 +ATOM 1811 2HB GLU A 109 9.148 45.910 102.746 +ATOM 1812 1HG GLU A 109 7.913 45.539 100.816 +ATOM 1813 2HG GLU A 109 6.924 44.443 101.807 +ATOM 1814 N SER A 110 10.131 42.982 103.824 +ATOM 1815 CA SER A 110 11.053 41.970 103.364 +ATOM 1816 C SER A 110 10.313 40.729 102.782 +ATOM 1817 O SER A 110 9.466 40.127 103.446 +ATOM 1818 CB SER A 110 11.958 41.571 104.547 +ATOM 1819 OG SER A 110 12.808 40.485 104.253 +ATOM 1820 H SER A 110 10.324 43.453 104.696 +ATOM 1821 HA SER A 110 11.772 42.340 102.632 +ATOM 1822 1HB SER A 110 12.574 42.428 104.818 +ATOM 1823 2HB SER A 110 11.328 41.297 105.392 +ATOM 1824 HG SER A 110 13.345 40.282 105.023 +ATOM 1825 N ARG A 111 10.659 40.390 101.508 +ATOM 1826 CA ARG A 111 10.188 39.236 100.704 +ATOM 1827 C ARG A 111 8.774 39.370 100.143 +ATOM 1828 O ARG A 111 8.233 38.433 99.543 +ATOM 1829 CB ARG A 111 10.357 37.915 101.474 +ATOM 1830 CG ARG A 111 11.602 37.882 102.354 +ATOM 1831 CD ARG A 111 12.002 36.451 102.679 +ATOM 1832 NE ARG A 111 13.017 36.332 103.763 +ATOM 1833 CZ ARG A 111 13.490 35.145 104.178 +ATOM 1834 NH1 ARG A 111 13.014 34.024 103.627 +ATOM 1835 NH2 ARG A 111 14.408 35.065 105.120 +ATOM 1836 H ARG A 111 11.321 41.003 101.053 +ATOM 1837 HA ARG A 111 10.822 39.116 99.825 +ATOM 1838 1HB ARG A 111 9.465 37.787 102.085 +ATOM 1839 2HB ARG A 111 10.406 37.118 100.731 +ATOM 1840 1HG ARG A 111 12.415 38.378 101.824 +ATOM 1841 2HG ARG A 111 11.388 38.422 103.277 +ATOM 1842 1HD ARG A 111 11.117 35.899 102.995 +ATOM 1843 2HD ARG A 111 12.419 35.988 101.785 +ATOM 1844 HE ARG A 111 13.468 37.056 104.306 +ATOM 1845 1HH1 ARG A 111 12.307 34.079 102.907 +ATOM 1846 2HH1 ARG A 111 13.363 33.127 103.933 +ATOM 1847 1HH2 ARG A 111 14.768 35.910 105.543 +ATOM 1848 2HH2 ARG A 111 14.747 34.161 105.415 +ATOM 1849 N PHE A 112 8.185 40.525 100.287 +ATOM 1850 CA PHE A 112 6.858 40.682 99.767 +ATOM 1851 C PHE A 112 6.881 40.672 98.246 +ATOM 1852 O PHE A 112 7.744 41.291 97.634 +ATOM 1853 CB PHE A 112 6.252 42.004 100.218 +ATOM 1854 CG PHE A 112 5.610 42.000 101.595 +ATOM 1855 CD1 PHE A 112 5.928 41.026 102.538 +ATOM 1856 CD2 PHE A 112 4.711 42.986 101.950 +ATOM 1857 CE1 PHE A 112 5.367 41.040 103.806 +ATOM 1858 CE2 PHE A 112 4.130 43.016 103.228 +ATOM 1859 CZ PHE A 112 4.457 42.051 104.153 +ATOM 1860 H PHE A 112 8.652 41.290 100.753 +ATOM 1861 HA PHE A 112 6.236 39.843 100.081 +ATOM 1862 1HB PHE A 112 7.020 42.776 100.255 +ATOM 1863 2HB PHE A 112 5.465 42.309 99.529 +ATOM 1864 HD1 PHE A 112 6.633 40.238 102.272 +ATOM 1865 HD2 PHE A 112 4.450 43.755 101.222 +ATOM 1866 HE1 PHE A 112 5.634 40.268 104.528 +ATOM 1867 HE2 PHE A 112 3.421 43.802 103.487 +ATOM 1868 HZ PHE A 112 4.013 42.068 105.147 +ATOM 1869 N LEU A 113 5.947 39.950 97.628 +ATOM 1870 CA LEU A 113 5.788 39.997 96.171 +ATOM 1871 C LEU A 113 4.471 40.725 95.808 +ATOM 1872 O LEU A 113 3.406 40.463 96.372 +ATOM 1873 CB LEU A 113 5.781 38.579 95.617 +ATOM 1874 CG LEU A 113 5.535 38.418 94.123 +ATOM 1875 CD1 LEU A 113 6.505 39.294 93.321 +ATOM 1876 CD2 LEU A 113 5.719 36.954 93.770 +ATOM 1877 H LEU A 113 5.337 39.359 98.174 +ATOM 1878 HA LEU A 113 6.603 40.572 95.733 +ATOM 1879 1HB LEU A 113 6.807 38.294 95.847 +ATOM 1880 2HB LEU A 113 5.094 37.935 96.165 +ATOM 1881 HG LEU A 113 4.500 38.703 93.933 +ATOM 1882 1HD1 LEU A 113 6.315 39.167 92.255 +ATOM 1883 2HD1 LEU A 113 6.360 40.340 93.592 +ATOM 1884 3HD1 LEU A 113 7.530 39.000 93.544 +ATOM 1885 1HD2 LEU A 113 5.547 36.813 92.702 +ATOM 1886 2HD2 LEU A 113 6.734 36.644 94.018 +ATOM 1887 3HD2 LEU A 113 5.007 36.351 94.334 +ATOM 1888 N HIS A 114 4.501 41.638 94.867 +ATOM 1889 CA HIS A 114 3.274 42.322 94.568 +ATOM 1890 C HIS A 114 2.662 41.920 93.209 +ATOM 1891 O HIS A 114 3.379 41.580 92.302 +ATOM 1892 CB HIS A 114 3.522 43.802 94.695 +ATOM 1893 CG HIS A 114 3.616 44.227 96.128 +ATOM 1894 ND1 HIS A 114 2.610 43.992 97.043 +ATOM 1895 CD2 HIS A 114 4.631 44.803 96.829 +ATOM 1896 CE1 HIS A 114 2.992 44.406 98.250 +ATOM 1897 NE2 HIS A 114 4.218 44.899 98.152 +ATOM 1898 H HIS A 114 5.355 41.852 94.371 +ATOM 1899 HA HIS A 114 2.521 42.065 95.312 +ATOM 1900 1HB HIS A 114 4.461 44.069 94.209 +ATOM 1901 2HB HIS A 114 2.705 44.360 94.237 +ATOM 1902 HD2 HIS A 114 5.618 45.164 96.541 +ATOM 1903 HE1 HIS A 114 2.327 44.307 99.108 +ATOM 1904 HE2 HIS A 114 4.770 45.283 98.905 +ATOM 1905 N PRO A 115 1.298 42.026 93.123 +ATOM 1906 CA PRO A 115 0.385 41.687 91.998 +ATOM 1907 C PRO A 115 0.805 41.232 90.555 +ATOM 1908 O PRO A 115 -0.085 40.827 89.762 +ATOM 1909 CB PRO A 115 -0.571 42.865 92.010 +ATOM 1910 CG PRO A 115 -0.800 43.055 93.467 +ATOM 1911 CD PRO A 115 0.463 42.638 94.198 +ATOM 1912 HA PRO A 115 -0.206 40.927 92.254 +ATOM 1913 1HB PRO A 115 -0.017 43.536 91.728 +ATOM 1914 2HB PRO A 115 -1.280 42.508 91.664 +ATOM 1915 1HG PRO A 115 -0.787 43.885 93.635 +ATOM 1916 2HG PRO A 115 -1.364 42.364 93.756 +ATOM 1917 1HD PRO A 115 0.982 43.378 94.502 +ATOM 1918 2HD PRO A 115 0.327 41.914 94.801 +ATOM 1919 N LEU A 116 2.075 41.220 90.148 +ATOM 1920 CA LEU A 116 2.288 40.762 88.748 +ATOM 1921 C LEU A 116 3.536 39.874 88.492 +ATOM 1922 O LEU A 116 3.391 38.639 88.590 +ATOM 1923 OXT LEU A 116 4.587 40.382 88.212 +ATOM 1924 CB LEU A 116 2.230 41.972 87.793 +ATOM 1925 CG LEU A 116 1.098 42.990 88.046 +ATOM 1926 CD1 LEU A 116 1.621 44.395 87.843 +ATOM 1927 CD2 LEU A 116 -0.106 42.717 87.139 +ATOM 1928 H LEU A 116 2.838 41.502 90.747 +ATOM 1929 HA LEU A 116 1.453 40.134 88.438 +ATOM 1930 1HB LEU A 116 3.191 42.428 88.026 +ATOM 1931 2HB LEU A 116 2.219 41.662 86.748 +ATOM 1932 HG LEU A 116 0.748 42.838 89.067 +ATOM 1933 1HD1 LEU A 116 0.819 45.112 88.023 +ATOM 1934 2HD1 LEU A 116 2.438 44.584 88.540 +ATOM 1935 3HD1 LEU A 116 1.983 44.504 86.821 +ATOM 1936 1HD2 LEU A 116 -0.887 43.450 87.342 +ATOM 1937 2HD2 LEU A 116 0.200 42.791 86.095 +ATOM 1938 3HD2 LEU A 116 -0.490 41.716 87.335