PFRMAT TS TARGET T0358 AUTHOR 5370-1100-4902 METHOD The SAM-T06 hand predictions use methods similar to SAM_T04 in CASP6 and METHOD the SAM-T02 method in CASP5. METHOD METHOD We start with a fully automated method (implemented as the SAM_T06 server): METHOD METHOD Use the SAM-T2K and SAM-T04 methods for finding homologs of the METHOD target and aligning them. The hand method also uses the METHOD experimental new SAM-T06 alignment method, which we hope is both METHOD more sensitive and lass prone to contamination by unrelated sequences. METHOD METHOD Make local structure predictions using neural nets and the METHOD multiple alignments. METHOD METHOD We currently use 10 local-structure alphabets: METHOD DSSP METHOD STRIDE METHOD STR2 an extended version of DSSP that splits the beta strands METHOD into multiple classes (parallel/antiparallel/mixed, METHOD edge/center) METHOD ALPHA an discretization of the alpha torsion angle: METHOD CA(i-i), CA(i), CA(i+1), CA(i+2) METHOD BYS a discretization of Ramachandran plots, due to Bystroff METHOD CB_burial_14_7 a 7-state discretization of the number of C_beta METHOD atoms in a 14 Angstrom radius sphere around the C_beta. METHOD near-backbone-11 an 11-state discretization of the number of METHOD residues (represented by near-backbone points) in a METHOD 9.65 Angstrom radius sphere around the sidechain proxy METHOD spot for the residue. METHOD DSSP_EHL2 CASP's collapse of the DSSP alphabet METHOD DSSP_EHL2 is not predicted directly by a METHOD neural net, but is computed as a weighted METHOD average of the other backbone alphabet predictions. METHOD O_NOTOR2 an alphabet for predicting characteristics of hydrogen METHOD bonds from the carbonyl oxygen METHOD N_NOTOR2 an alphabet for predicting characteristics of hydrogen METHOD bonds from the amide nitrogen METHOD We hope to add more networks for other alphabets over the summer. METHOD METHOD We make 2-track HMMs with each alphabet (1.0 amino acid + 0.3 METHOD local structure) and use them to score a template library of about METHOD 8000 (t06), 10000 (t04), or 15000 (t2k) templates. METHOD The template libraries are expanded weekly, but old template HMMs METHOD are not rebuilt. METHOD METHOD We also used a single-track HMM to score not just the template METHOD library, but a non-redundant copy of the entire PDB. METHOD METHOD One-track HMMs built from the template library multiple alignments METHOD were used to score the target sequence. METHOD METHOD All the logs of e-values were combined in a weighted average (with METHOD rather arbitrary weights, since we still have not taken the time METHOD to optimize them), and the best templates ranked. METHOD METHOD Alignments of the target to the top templates were made using METHOD several different alignment methods (mainly using the SAM hmmscore METHOD program, but a few alignments were made with Bob Edgar's MUSCLE METHOD profile-profile aligner). METHOD METHOD Generate fragments (short 9-residue alignments for each position) METHOD using SAM's "fragfinder" program and the 3-track HMM which tested METHOD best for alignment. METHOD METHOD Residue-residue contact predictions are made using mutual METHOD information, pairwise contact potentials, joint entropy, and other METHOD signals combined by a neural net. The contact prediction method METHOD is expected to evolve over the summer, as new features are METHOD selected and new networks trained. METHOD METHOD Then the "undertaker" program (named because it optimizes burial) METHOD is used to try to combine the alignments and the fragments into a METHOD consistent 3D model. No single alignment or parent template was METHOD used as a frozen core, though in many cases one had much more METHOD influence than the others. The alignment scores were not passed METHOD to undertaker, but were used only to pick the set of alignments METHOD and fragments that undertaker would see. Helix and strand METHOD constraints generated from the secondary-structure predictions are METHOD passed to undertaker to use in the cost function, as are the METHOD residue-residue contact prediction. METHOD METHOD One important change in this server over previous methods is that METHOD sheet constraints are extracted from the top few alignments and METHOD passed to undertaker. METHOD METHOD After the automatic prediction is done, we examine it by hand and try METHOD to fix any flaws that we see. This generally involves rerunning METHOD undertaker with new cost functions, increasing the weights for METHOD features we want to see and decreasing the weights where we think the METHOD optimization has gone overboard. Sometimes we will add new templates METHOD or remove ones that we think are misleading the optimization process. METHOD METHOD One new trick is to optimize models with gromacs to knock them out METHOD of a local minimum. The gromacs optimization does terrible things to METHOD the model (messing up sidechains and peptide planes), but is good at METHOD removing clashes. The resulting models are only a small distance from METHOD the pre-optimization models, but score much worse with the undertaker METHOD cost functions, so undertaker can move them more freely than models it METHOD has optimized itself. METHOD METHOD At least 28 undertaker runs were done for T0358, which was treated as METHOD a new fold target. All the submitted models share a 3-strand meander, METHOD but they pack helices around the sheet in different ways. METHOD METHOD For the final submission, we are submitting METHOD METHOD Model 1 is T0358.try26-opt2. This model is a polished optimization of METHOD a chimera. The chimera was made by using alignments to METHOD identify the first seventy-nine residues, after which the METHOD remaining residues forming the HIS tag were added on. The METHOD subdomain was optimized with distance constraints to bring the METHOD helices closer to the sheet. METHOD METHOD Model 2 is T0358.try5-opt2, another model greatly favored according to METHOD the unconstrained scores, in which different weights on METHOD different cost functions were experimented with. In this METHOD particular model, high weights were added to the rr METHOD constraints to pack the molecule closer together. METHOD Unfortunately, this is not a very good way to get tighter METHOD packing, and probably contributed to the foaminess of the model. METHOD METHOD Model 3 is T0358.try23-opt2.gromacs0.repack-nonPC, the model that METHOD rosetta likes best of the ones for which it repacked METHOD sidechains. The overall shape of the protein looks nice, but METHOD it suffers from exposed residues and extreme foaminess. It METHOD is an optimization of the first chimera produced which had a METHOD huge clash with the HIS tag. This caused some of the helices METHOD to move away from the sheet. METHOD METHOD Model 4 is T0358.try27-opt2. It is fairly compact, but it tried to METHOD bury the HIS tag. This is a fairly polished model of the original METHOD alignment. Residue-residue contact constraints were used to METHOD manipulate the helices to pack more tightly against the beta METHOD sheet. METHOD METHOD Model 5 T0358.try20-opt2. It was chosed to add some diversity to the METHOD represented folds as the N-terminal helix has a unique kink METHOD in it. However, this model scored poorly and the helices METHOD are far away from the beta sheet, leaving many residues METHOD exposed that were predicted to be buried. METHOD REMARK 6 REMARK 6 T0358 model 1 Wed Jul 26 01:14:13 2006 MODEL 1 PARENT 2f4q_A 1yax_A 2a2p_A 1lkt_A 1vq2_A REMARK 7 REMARK 7 ALLPARENTS 2f4q_A 1yax_A 2a2p_A 1lkt_A 1vq2_A 2c3v_A 1tp6_A REMARK 7 ALLPARENTS 1zkd_A 1ffy_A 1isc_A 1yx1_A 2cr5_A 1m93_C 1v74_A REMARK 7 ALLPARENTS 1vjf_A 1ttz_A 1cqy_A 1qx4_A 1ui0_A 2dg5_B ATOM 1 N MET 1 6.019 -9.108 -12.661 1.00 0.00 ATOM 2 CA MET 1 5.809 -10.541 -12.880 1.00 0.00 ATOM 3 CB MET 1 7.114 -11.158 -13.534 1.00 0.00 ATOM 4 CG MET 1 7.039 -12.657 -13.916 1.00 0.00 ATOM 5 SD MET 1 8.606 -13.485 -14.360 1.00 0.00 ATOM 6 CE MET 1 9.604 -13.305 -12.818 1.00 0.00 ATOM 7 O MET 1 5.436 -10.929 -10.527 1.00 0.00 ATOM 8 C MET 1 5.169 -11.260 -11.686 1.00 0.00 ATOM 9 N THR 2 4.388 -12.253 -11.990 1.00 0.00 ATOM 10 CA THR 2 3.737 -12.980 -10.908 1.00 0.00 ATOM 11 CB THR 2 2.781 -14.023 -11.505 1.00 0.00 ATOM 12 CG2 THR 2 2.143 -14.885 -10.428 1.00 0.00 ATOM 13 OG1 THR 2 1.725 -13.349 -12.197 1.00 0.00 ATOM 14 O THR 2 4.844 -13.512 -8.839 1.00 0.00 ATOM 15 C THR 2 4.809 -13.638 -10.059 1.00 0.00 ATOM 16 N GLN 3 5.774 -14.301 -10.682 1.00 0.00 ATOM 17 CA GLN 3 6.819 -14.977 -9.930 1.00 0.00 ATOM 18 CB GLN 3 7.836 -15.619 -10.812 1.00 0.00 ATOM 19 CG GLN 3 7.349 -16.950 -11.381 1.00 0.00 ATOM 20 CD GLN 3 8.017 -17.326 -12.695 1.00 0.00 ATOM 21 OE1 GLN 3 9.239 -17.316 -12.815 1.00 0.00 ATOM 22 NE2 GLN 3 7.206 -17.668 -13.688 1.00 0.00 ATOM 23 O GLN 3 8.003 -14.154 -8.016 1.00 0.00 ATOM 24 C GLN 3 7.689 -13.964 -9.188 1.00 0.00 ATOM 25 N SER 4 8.040 -12.862 -9.847 1.00 0.00 ATOM 26 CA SER 4 8.868 -11.841 -9.213 1.00 0.00 ATOM 27 CB SER 4 9.227 -10.745 -10.217 1.00 0.00 ATOM 28 OG SER 4 8.078 -10.003 -10.595 1.00 0.00 ATOM 29 O SER 4 8.782 -10.431 -7.260 1.00 0.00 ATOM 30 C SER 4 8.152 -11.130 -8.053 1.00 0.00 ATOM 31 N VAL 5 6.825 -11.242 -8.011 1.00 0.00 ATOM 32 CA VAL 5 6.034 -10.613 -6.960 1.00 0.00 ATOM 33 CB VAL 5 4.760 -9.905 -7.522 1.00 0.00 ATOM 34 CG1 VAL 5 5.143 -8.780 -8.471 1.00 0.00 ATOM 35 CG2 VAL 5 3.881 -10.930 -8.225 1.00 0.00 ATOM 36 O VAL 5 5.167 -11.293 -4.808 1.00 0.00 ATOM 37 C VAL 5 5.709 -11.623 -5.862 1.00 0.00 ATOM 38 N LEU 6 6.039 -12.994 -6.105 1.00 0.00 ATOM 39 CA LEU 6 5.828 -14.038 -5.101 1.00 0.00 ATOM 40 CB LEU 6 5.847 -13.438 -3.694 1.00 0.00 ATOM 41 CG LEU 6 7.170 -12.817 -3.240 1.00 0.00 ATOM 42 CD1 LEU 6 7.009 -12.139 -1.886 1.00 0.00 ATOM 43 CD2 LEU 6 8.249 -13.881 -3.112 1.00 0.00 ATOM 44 O LEU 6 4.090 -15.534 -4.349 1.00 0.00 ATOM 45 C LEU 6 4.552 -14.867 -5.278 1.00 0.00 ATOM 46 N LEU 7 3.995 -14.814 -6.483 1.00 0.00 ATOM 47 CA LEU 7 2.796 -15.566 -6.843 1.00 0.00 ATOM 48 CB LEU 7 2.991 -17.079 -6.770 1.00 0.00 ATOM 49 CG LEU 7 4.038 -17.676 -7.712 1.00 0.00 ATOM 50 CD1 LEU 7 4.212 -19.166 -7.450 1.00 0.00 ATOM 51 CD2 LEU 7 3.623 -17.494 -9.164 1.00 0.00 ATOM 52 O LEU 7 1.278 -16.044 -5.045 1.00 0.00 ATOM 53 C LEU 7 1.637 -15.240 -5.908 1.00 0.00 ATOM 54 N PRO 8 1.030 -14.063 -6.051 1.00 0.00 ATOM 55 CA PRO 8 -0.090 -13.666 -5.204 1.00 0.00 ATOM 56 CB PRO 8 -0.126 -12.108 -5.443 1.00 0.00 ATOM 57 CG PRO 8 1.026 -11.849 -6.376 1.00 0.00 ATOM 58 CD PRO 8 1.213 -13.129 -7.124 1.00 0.00 ATOM 59 O PRO 8 -1.739 -15.017 -6.294 1.00 0.00 ATOM 60 C PRO 8 -1.418 -14.397 -5.282 1.00 0.00 ATOM 61 N PRO 9 -2.164 -14.273 -4.234 1.00 0.00 ATOM 62 CA PRO 9 -3.465 -14.946 -4.223 1.00 0.00 ATOM 63 CB PRO 9 -3.627 -15.298 -2.705 1.00 0.00 ATOM 64 CG PRO 9 -3.222 -13.963 -2.139 1.00 0.00 ATOM 65 CD PRO 9 -1.934 -13.701 -2.904 1.00 0.00 ATOM 66 O PRO 9 -4.843 -13.024 -4.573 1.00 0.00 ATOM 67 C PRO 9 -4.579 -14.180 -4.892 1.00 0.00 ATOM 68 N GLY 10 -5.295 -14.791 -5.769 1.00 0.00 ATOM 69 CA GLY 10 -6.486 -14.278 -6.373 1.00 0.00 ATOM 70 O GLY 10 -5.154 -12.865 -7.755 1.00 0.00 ATOM 71 C GLY 10 -6.280 -13.323 -7.493 1.00 0.00 ATOM 72 N PRO 11 -7.416 -13.012 -8.307 1.00 0.00 ATOM 73 CA PRO 11 -7.310 -12.150 -9.465 1.00 0.00 ATOM 74 CB PRO 11 -8.745 -12.211 -10.054 1.00 0.00 ATOM 75 CG PRO 11 -9.224 -13.562 -9.569 1.00 0.00 ATOM 76 CD PRO 11 -8.704 -13.647 -8.141 1.00 0.00 ATOM 77 O PRO 11 -6.006 -10.273 -10.032 1.00 0.00 ATOM 78 C PRO 11 -6.776 -10.756 -9.178 1.00 0.00 ATOM 79 N PHE 12 -7.166 -10.106 -8.109 1.00 0.00 ATOM 80 CA PHE 12 -6.754 -8.727 -7.862 1.00 0.00 ATOM 81 CB PHE 12 -7.111 -8.515 -6.210 1.00 0.00 ATOM 82 CG PHE 12 -7.259 -7.102 -5.742 1.00 0.00 ATOM 83 CD1 PHE 12 -8.484 -6.464 -5.911 1.00 0.00 ATOM 84 CD2 PHE 12 -6.188 -6.354 -5.257 1.00 0.00 ATOM 85 CE1 PHE 12 -8.657 -5.143 -5.573 1.00 0.00 ATOM 86 CE2 PHE 12 -6.345 -5.021 -4.913 1.00 0.00 ATOM 87 CZ PHE 12 -7.593 -4.398 -5.088 1.00 0.00 ATOM 88 O PHE 12 -4.615 -7.672 -8.156 1.00 0.00 ATOM 89 C PHE 12 -5.244 -8.608 -7.657 1.00 0.00 ATOM 90 N THR 13 -4.667 -9.520 -6.938 1.00 0.00 ATOM 91 CA THR 13 -3.214 -9.522 -6.647 1.00 0.00 ATOM 92 CB THR 13 -2.842 -10.604 -5.601 1.00 0.00 ATOM 93 CG2 THR 13 -3.558 -10.329 -4.286 1.00 0.00 ATOM 94 OG1 THR 13 -3.228 -11.874 -6.100 1.00 0.00 ATOM 95 O THR 13 -1.327 -9.196 -8.077 1.00 0.00 ATOM 96 C THR 13 -2.396 -9.799 -7.901 1.00 0.00 ATOM 97 N ARG 14 -2.904 -10.672 -8.762 1.00 0.00 ATOM 98 CA ARG 14 -2.238 -10.937 -10.048 1.00 0.00 ATOM 99 CB ARG 14 -2.899 -11.988 -10.880 1.00 0.00 ATOM 100 CG ARG 14 -2.579 -13.411 -10.396 1.00 0.00 ATOM 101 CD ARG 14 -3.377 -14.383 -11.280 1.00 0.00 ATOM 102 NE ARG 14 -2.887 -15.748 -11.176 1.00 0.00 ATOM 103 CZ ARG 14 -3.098 -16.647 -10.233 1.00 0.00 ATOM 104 NH1 ARG 14 -2.569 -17.867 -10.347 1.00 0.00 ATOM 105 NH2 ARG 14 -3.896 -16.346 -9.203 1.00 0.00 ATOM 106 O ARG 14 -1.180 -9.314 -11.434 1.00 0.00 ATOM 107 C ARG 14 -2.229 -9.643 -10.842 1.00 0.00 ATOM 108 N ARG 15 -3.319 -8.912 -10.917 1.00 0.00 ATOM 109 CA ARG 15 -3.389 -7.629 -11.601 1.00 0.00 ATOM 110 CB ARG 15 -4.773 -7.015 -11.496 1.00 0.00 ATOM 111 CG ARG 15 -4.842 -5.523 -11.803 1.00 0.00 ATOM 112 CD ARG 15 -6.103 -4.884 -11.246 1.00 0.00 ATOM 113 NE ARG 15 -6.388 -3.546 -11.754 1.00 0.00 ATOM 114 CZ ARG 15 -6.526 -3.252 -13.045 1.00 0.00 ATOM 115 NH1 ARG 15 -6.407 -4.186 -13.984 1.00 0.00 ATOM 116 NH2 ARG 15 -6.790 -2.011 -13.436 1.00 0.00 ATOM 117 O ARG 15 -1.723 -5.923 -11.787 1.00 0.00 ATOM 118 C ARG 15 -2.377 -6.682 -11.024 1.00 0.00 ATOM 119 N GLN 16 -2.386 -6.616 -9.686 1.00 0.00 ATOM 120 CA GLN 16 -1.510 -5.682 -8.967 1.00 0.00 ATOM 121 CB GLN 16 -1.900 -5.683 -7.510 1.00 0.00 ATOM 122 CG GLN 16 -3.290 -5.145 -7.267 1.00 0.00 ATOM 123 CD GLN 16 -3.351 -3.645 -7.164 1.00 0.00 ATOM 124 OE1 GLN 16 -2.851 -3.052 -6.179 1.00 0.00 ATOM 125 NE2 GLN 16 -3.942 -3.003 -8.159 1.00 0.00 ATOM 126 O GLN 16 0.855 -5.203 -9.453 1.00 0.00 ATOM 127 C GLN 16 -0.051 -6.034 -9.217 1.00 0.00 ATOM 128 N ALA 17 0.225 -7.348 -9.165 1.00 0.00 ATOM 129 CA ALA 17 1.581 -7.833 -9.437 1.00 0.00 ATOM 130 CB ALA 17 1.543 -9.344 -9.223 1.00 0.00 ATOM 131 O ALA 17 3.222 -7.081 -11.010 1.00 0.00 ATOM 132 C ALA 17 2.067 -7.497 -10.835 1.00 0.00 ATOM 133 N GLN 18 1.241 -7.699 -11.865 1.00 0.00 ATOM 134 CA GLN 18 1.629 -7.373 -13.223 1.00 0.00 ATOM 135 CB GLN 18 0.493 -7.837 -14.160 1.00 0.00 ATOM 136 CG GLN 18 0.883 -7.714 -15.626 1.00 0.00 ATOM 137 CD GLN 18 2.058 -8.591 -15.984 1.00 0.00 ATOM 138 OE1 GLN 18 1.895 -9.789 -16.177 1.00 0.00 ATOM 139 NE2 GLN 18 3.235 -7.977 -16.069 1.00 0.00 ATOM 140 O GLN 18 2.933 -5.478 -13.950 1.00 0.00 ATOM 141 C GLN 18 1.956 -5.885 -13.353 1.00 0.00 ATOM 142 N ALA 19 1.084 -5.045 -12.753 1.00 0.00 ATOM 143 CA ALA 19 1.313 -3.584 -12.814 1.00 0.00 ATOM 144 CB ALA 19 0.220 -2.835 -12.069 1.00 0.00 ATOM 145 O ALA 19 3.394 -2.379 -12.631 1.00 0.00 ATOM 146 C ALA 19 2.673 -3.276 -12.198 1.00 0.00 ATOM 147 N VAL 20 3.005 -4.001 -11.160 1.00 0.00 ATOM 148 CA VAL 20 4.237 -3.770 -10.407 1.00 0.00 ATOM 149 CB VAL 20 4.261 -4.663 -9.203 1.00 0.00 ATOM 150 CG1 VAL 20 5.677 -4.694 -8.517 1.00 0.00 ATOM 151 CG2 VAL 20 3.180 -4.223 -8.240 1.00 0.00 ATOM 152 O VAL 20 5.474 -5.228 -11.867 1.00 0.00 ATOM 153 C VAL 20 5.383 -4.116 -11.348 1.00 0.00 ATOM 154 N THR 21 6.293 -3.080 -11.545 1.00 0.00 ATOM 155 CA THR 21 7.444 -3.257 -12.417 1.00 0.00 ATOM 156 CB THR 21 8.258 -1.932 -12.500 1.00 0.00 ATOM 157 CG2 THR 21 9.441 -2.065 -13.428 1.00 0.00 ATOM 158 OG1 THR 21 7.423 -0.868 -12.972 1.00 0.00 ATOM 159 O THR 21 8.561 -4.705 -10.874 1.00 0.00 ATOM 160 C THR 21 8.226 -4.516 -12.047 1.00 0.00 ATOM 161 N THR 22 8.491 -5.389 -13.037 1.00 0.00 ATOM 162 CA THR 22 9.102 -6.696 -12.786 1.00 0.00 ATOM 163 CB THR 22 9.218 -7.529 -14.077 1.00 0.00 ATOM 164 CG2 THR 22 9.912 -8.851 -13.796 1.00 0.00 ATOM 165 OG1 THR 22 7.911 -7.791 -14.599 1.00 0.00 ATOM 166 O THR 22 10.936 -7.481 -11.469 1.00 0.00 ATOM 167 C THR 22 10.520 -6.601 -12.223 1.00 0.00 ATOM 168 N THR 23 11.240 -5.533 -12.564 1.00 0.00 ATOM 169 CA THR 23 12.628 -5.347 -12.125 1.00 0.00 ATOM 170 CB THR 23 13.354 -4.293 -12.980 1.00 0.00 ATOM 171 CG2 THR 23 13.382 -4.716 -14.441 1.00 0.00 ATOM 172 OG1 THR 23 12.675 -3.035 -12.874 1.00 0.00 ATOM 173 O THR 23 13.904 -4.644 -10.224 1.00 0.00 ATOM 174 C THR 23 12.788 -4.872 -10.690 1.00 0.00 ATOM 175 N TYR 24 11.608 -4.739 -9.955 1.00 0.00 ATOM 176 CA TYR 24 11.634 -4.316 -8.558 1.00 0.00 ATOM 177 CB TYR 24 10.266 -3.818 -8.102 1.00 0.00 ATOM 178 CG TYR 24 9.782 -2.543 -8.741 1.00 0.00 ATOM 179 CD1 TYR 24 10.664 -1.487 -9.017 1.00 0.00 ATOM 180 CD2 TYR 24 8.420 -2.353 -8.995 1.00 0.00 ATOM 181 CE1 TYR 24 10.188 -0.268 -9.521 1.00 0.00 ATOM 182 CE2 TYR 24 7.949 -1.151 -9.494 1.00 0.00 ATOM 183 CZ TYR 24 8.833 -0.114 -9.749 1.00 0.00 ATOM 184 OH TYR 24 8.337 1.079 -10.219 1.00 0.00 ATOM 185 O TYR 24 11.690 -6.642 -7.959 1.00 0.00 ATOM 186 C TYR 24 12.031 -5.492 -7.667 1.00 0.00 ATOM 187 N SER 25 12.747 -5.199 -6.584 1.00 0.00 ATOM 188 CA SER 25 13.256 -6.245 -5.688 1.00 0.00 ATOM 189 CB SER 25 14.746 -6.015 -5.446 1.00 0.00 ATOM 190 OG SER 25 14.926 -4.740 -4.849 1.00 0.00 ATOM 191 O SER 25 11.884 -5.359 -3.905 1.00 0.00 ATOM 192 C SER 25 12.467 -6.345 -4.382 1.00 0.00 ATOM 193 N ASN 26 12.476 -7.554 -3.813 1.00 0.00 ATOM 194 CA ASN 26 11.779 -7.902 -2.570 1.00 0.00 ATOM 195 CB ASN 26 12.509 -7.309 -1.363 1.00 0.00 ATOM 196 CG ASN 26 12.048 -7.910 -0.049 1.00 0.00 ATOM 197 ND2 ASN 26 12.229 -7.167 1.036 1.00 0.00 ATOM 198 OD1 ASN 26 11.533 -9.027 -0.013 1.00 0.00 ATOM 199 O ASN 26 9.883 -6.777 -1.607 1.00 0.00 ATOM 200 C ASN 26 10.322 -7.386 -2.563 1.00 0.00 ATOM 201 N ILE 27 9.579 -7.695 -3.622 1.00 0.00 ATOM 202 CA ILE 27 8.225 -7.255 -3.760 1.00 0.00 ATOM 203 CB ILE 27 7.757 -7.318 -5.251 1.00 0.00 ATOM 204 CG1 ILE 27 8.597 -6.375 -6.120 1.00 0.00 ATOM 205 CG2 ILE 27 6.277 -6.961 -5.369 1.00 0.00 ATOM 206 CD1 ILE 27 8.386 -6.591 -7.604 1.00 0.00 ATOM 207 O ILE 27 7.241 -9.283 -2.970 1.00 0.00 ATOM 208 C ILE 27 7.247 -8.058 -2.918 1.00 0.00 ATOM 209 N THR 28 6.449 -7.346 -2.136 1.00 0.00 ATOM 210 CA THR 28 5.419 -7.965 -1.309 1.00 0.00 ATOM 211 CB THR 28 5.540 -7.559 0.165 1.00 0.00 ATOM 212 CG2 THR 28 4.487 -8.236 1.019 1.00 0.00 ATOM 213 OG1 THR 28 6.834 -7.949 0.686 1.00 0.00 ATOM 214 O THR 28 3.849 -6.190 -1.699 1.00 0.00 ATOM 215 C THR 28 4.057 -7.407 -1.712 1.00 0.00 ATOM 216 N LEU 29 3.144 -8.300 -2.095 1.00 0.00 ATOM 217 CA LEU 29 1.790 -7.910 -2.491 1.00 0.00 ATOM 218 CB LEU 29 1.453 -8.546 -3.841 1.00 0.00 ATOM 219 CG LEU 29 2.368 -8.176 -5.011 1.00 0.00 ATOM 220 CD1 LEU 29 2.001 -8.974 -6.253 1.00 0.00 ATOM 221 CD2 LEU 29 2.247 -6.697 -5.341 1.00 0.00 ATOM 222 O LEU 29 0.979 -9.433 -0.808 1.00 0.00 ATOM 223 C LEU 29 0.805 -8.381 -1.420 1.00 0.00 ATOM 224 N GLU 30 -0.246 -7.600 -1.231 1.00 0.00 ATOM 225 CA GLU 30 -1.290 -7.917 -0.276 1.00 0.00 ATOM 226 CB GLU 30 -2.217 -6.717 -0.074 1.00 0.00 ATOM 227 CG GLU 30 -1.621 -5.614 0.785 1.00 0.00 ATOM 228 CD GLU 30 -1.330 -6.070 2.203 1.00 0.00 ATOM 229 OE1 GLU 30 -2.254 -6.598 2.857 1.00 0.00 ATOM 230 OE2 GLU 30 -0.178 -5.901 2.656 1.00 0.00 ATOM 231 O GLU 30 -2.809 -9.003 -1.782 1.00 0.00 ATOM 232 C GLU 30 -2.214 -9.057 -0.704 1.00 0.00 ATOM 233 N ASP 31 -2.327 -10.097 0.145 1.00 0.00 ATOM 234 CA ASP 31 -3.320 -11.156 -0.045 1.00 0.00 ATOM 235 CB ASP 31 -2.971 -12.373 0.816 1.00 0.00 ATOM 236 CG ASP 31 -2.975 -12.057 2.300 1.00 0.00 ATOM 237 OD1 ASP 31 -2.250 -11.127 2.711 1.00 0.00 ATOM 238 OD2 ASP 31 -3.702 -12.741 3.048 1.00 0.00 ATOM 239 O ASP 31 -5.709 -11.255 -0.254 1.00 0.00 ATOM 240 C ASP 31 -4.745 -10.693 0.272 1.00 0.00 ATOM 241 N ASP 32 -4.859 -9.679 1.129 1.00 0.00 ATOM 242 CA ASP 32 -6.138 -9.088 1.505 1.00 0.00 ATOM 243 CB ASP 32 -6.111 -8.701 2.985 1.00 0.00 ATOM 244 CG ASP 32 -6.077 -9.908 3.902 1.00 0.00 ATOM 245 OD1 ASP 32 -6.331 -11.030 3.417 1.00 0.00 ATOM 246 OD2 ASP 32 -5.794 -9.730 5.106 1.00 0.00 ATOM 247 O ASP 32 -5.798 -6.867 0.660 1.00 0.00 ATOM 248 C ASP 32 -6.463 -7.901 0.591 1.00 0.00 ATOM 249 N GLN 33 -7.526 -7.969 -0.302 1.00 0.00 ATOM 250 CA GLN 33 -7.897 -6.874 -1.200 1.00 0.00 ATOM 251 CB GLN 33 -9.036 -7.345 -2.162 1.00 0.00 ATOM 252 CG GLN 33 -10.455 -7.358 -1.539 1.00 0.00 ATOM 253 CD GLN 33 -10.631 -8.409 -0.438 1.00 0.00 ATOM 254 OE1 GLN 33 -10.012 -9.478 -0.474 1.00 0.00 ATOM 255 NE2 GLN 33 -11.512 -8.123 0.515 1.00 0.00 ATOM 256 O GLN 33 -8.183 -4.492 -1.108 1.00 0.00 ATOM 257 C GLN 33 -8.235 -5.562 -0.496 1.00 0.00 ATOM 258 N GLY 34 -8.531 -5.641 0.801 1.00 0.00 ATOM 259 CA GLY 34 -8.944 -4.472 1.581 1.00 0.00 ATOM 260 O GLY 34 -8.081 -2.490 2.669 1.00 0.00 ATOM 261 C GLY 34 -7.834 -3.602 2.154 1.00 0.00 ATOM 262 N SER 35 -6.553 -4.088 2.100 1.00 0.00 ATOM 263 CA SER 35 -5.446 -3.394 2.716 1.00 0.00 ATOM 264 CB SER 35 -4.177 -4.242 2.598 1.00 0.00 ATOM 265 OG SER 35 -3.036 -3.516 3.022 1.00 0.00 ATOM 266 O SER 35 -5.225 -2.025 0.740 1.00 0.00 ATOM 267 C SER 35 -5.216 -2.063 1.991 1.00 0.00 ATOM 268 N HIS 36 -4.941 -1.017 2.762 1.00 0.00 ATOM 269 CA HIS 36 -4.588 0.292 2.215 1.00 0.00 ATOM 270 CB HIS 36 -4.499 1.312 3.376 1.00 0.00 ATOM 271 CG HIS 36 -5.819 1.606 4.013 1.00 0.00 ATOM 272 CD2 HIS 36 -7.082 1.382 3.581 1.00 0.00 ATOM 273 ND1 HIS 36 -5.936 2.194 5.253 1.00 0.00 ATOM 274 CE1 HIS 36 -7.215 2.316 5.559 1.00 0.00 ATOM 275 NE2 HIS 36 -7.931 1.830 4.562 1.00 0.00 ATOM 276 O HIS 36 -3.160 1.052 0.447 1.00 0.00 ATOM 277 C HIS 36 -3.283 0.328 1.435 1.00 0.00 ATOM 278 N PHE 37 -2.310 -0.444 1.911 1.00 0.00 ATOM 279 CA PHE 37 -1.048 -0.630 1.217 1.00 0.00 ATOM 280 CB PHE 37 0.221 -0.426 2.142 1.00 0.00 ATOM 281 CG PHE 37 0.441 0.953 2.769 1.00 0.00 ATOM 282 CD1 PHE 37 -0.415 2.030 2.543 1.00 0.00 ATOM 283 CD2 PHE 37 1.522 1.138 3.628 1.00 0.00 ATOM 284 CE1 PHE 37 -0.185 3.270 3.176 1.00 0.00 ATOM 285 CE2 PHE 37 1.763 2.354 4.263 1.00 0.00 ATOM 286 CZ PHE 37 0.907 3.429 4.037 1.00 0.00 ATOM 287 O PHE 37 -1.211 -3.013 1.100 1.00 0.00 ATOM 288 C PHE 37 -1.139 -1.956 0.470 1.00 0.00 ATOM 289 N ARG 38 -1.311 -1.921 -0.910 1.00 0.00 ATOM 290 CA ARG 38 -1.574 -3.095 -1.743 1.00 0.00 ATOM 291 CB ARG 38 -2.503 -2.707 -2.915 1.00 0.00 ATOM 292 CG ARG 38 -3.957 -2.691 -2.504 1.00 0.00 ATOM 293 CD ARG 38 -4.934 -2.308 -3.612 1.00 0.00 ATOM 294 NE ARG 38 -6.298 -2.425 -3.095 1.00 0.00 ATOM 295 CZ ARG 38 -7.193 -1.442 -3.078 1.00 0.00 ATOM 296 NH1 ARG 38 -6.886 -0.246 -3.565 1.00 0.00 ATOM 297 NH2 ARG 38 -8.387 -1.650 -2.538 1.00 0.00 ATOM 298 O ARG 38 -0.269 -4.993 -2.408 1.00 0.00 ATOM 299 C ARG 38 -0.310 -3.770 -2.255 1.00 0.00 ATOM 300 N LEU 39 0.713 -2.966 -2.524 1.00 0.00 ATOM 301 CA LEU 39 2.004 -3.466 -2.964 1.00 0.00 ATOM 302 CB LEU 39 2.053 -3.534 -4.491 1.00 0.00 ATOM 303 CG LEU 39 1.830 -2.217 -5.236 1.00 0.00 ATOM 304 CD1 LEU 39 3.135 -1.445 -5.367 1.00 0.00 ATOM 305 CD2 LEU 39 1.288 -2.477 -6.635 1.00 0.00 ATOM 306 O LEU 39 2.978 -1.339 -2.442 1.00 0.00 ATOM 307 C LEU 39 3.128 -2.564 -2.474 1.00 0.00 ATOM 308 N VAL 40 4.276 -3.264 -2.127 1.00 0.00 ATOM 309 CA VAL 40 5.506 -2.531 -1.841 1.00 0.00 ATOM 310 CB VAL 40 5.777 -2.383 -0.329 1.00 0.00 ATOM 311 CG1 VAL 40 5.910 -3.735 0.336 1.00 0.00 ATOM 312 CG2 VAL 40 7.042 -1.554 -0.118 1.00 0.00 ATOM 313 O VAL 40 6.724 -4.548 -2.327 1.00 0.00 ATOM 314 C VAL 40 6.739 -3.317 -2.285 1.00 0.00 ATOM 315 N VAL 41 7.778 -2.583 -2.671 1.00 0.00 ATOM 316 CA VAL 41 9.026 -3.171 -3.138 1.00 0.00 ATOM 317 CB VAL 41 8.859 -3.711 -4.569 1.00 0.00 ATOM 318 CG1 VAL 41 8.605 -2.571 -5.542 1.00 0.00 ATOM 319 CG2 VAL 41 10.115 -4.448 -5.010 1.00 0.00 ATOM 320 O VAL 41 9.950 -1.022 -2.650 1.00 0.00 ATOM 321 C VAL 41 10.130 -2.135 -3.155 1.00 0.00 ATOM 322 N ARG 42 11.319 -2.569 -3.561 1.00 0.00 ATOM 323 CA ARG 42 12.494 -1.707 -3.636 1.00 0.00 ATOM 324 CB ARG 42 13.627 -2.325 -2.777 1.00 0.00 ATOM 325 CG ARG 42 13.277 -2.469 -1.310 1.00 0.00 ATOM 326 CD ARG 42 14.477 -2.874 -0.481 1.00 0.00 ATOM 327 NE ARG 42 14.153 -3.181 0.913 1.00 0.00 ATOM 328 CZ ARG 42 14.179 -2.314 1.932 1.00 0.00 ATOM 329 NH1 ARG 42 14.482 -1.027 1.752 1.00 0.00 ATOM 330 NH2 ARG 42 13.879 -2.743 3.155 1.00 0.00 ATOM 331 O ARG 42 12.909 -2.231 -5.925 1.00 0.00 ATOM 332 C ARG 42 12.784 -1.342 -5.085 1.00 0.00 ATOM 333 N ASP 43 13.002 0.046 -5.377 1.00 0.00 ATOM 334 CA ASP 43 13.383 0.454 -6.727 1.00 0.00 ATOM 335 CB ASP 43 13.111 1.945 -6.934 1.00 0.00 ATOM 336 CG ASP 43 13.994 2.822 -6.070 1.00 0.00 ATOM 337 OD1 ASP 43 14.963 2.296 -5.483 1.00 0.00 ATOM 338 OD2 ASP 43 13.717 4.037 -5.977 1.00 0.00 ATOM 339 O ASP 43 15.509 -0.560 -6.244 1.00 0.00 ATOM 340 C ASP 43 14.871 0.189 -6.990 1.00 0.00 ATOM 341 N THR 44 15.318 0.825 -8.047 1.00 0.00 ATOM 342 CA THR 44 16.699 0.624 -8.508 1.00 0.00 ATOM 343 CB THR 44 16.912 1.083 -9.948 1.00 0.00 ATOM 344 CG2 THR 44 16.181 0.151 -10.914 1.00 0.00 ATOM 345 OG1 THR 44 16.445 2.427 -10.129 1.00 0.00 ATOM 346 O THR 44 18.788 0.852 -7.507 1.00 0.00 ATOM 347 C THR 44 17.688 1.389 -7.642 1.00 0.00 ATOM 348 N GLU 45 17.266 2.324 -6.852 1.00 0.00 ATOM 349 CA GLU 45 18.104 2.987 -5.861 1.00 0.00 ATOM 350 CB GLU 45 17.528 4.410 -5.544 1.00 0.00 ATOM 351 CG GLU 45 17.071 5.232 -6.734 1.00 0.00 ATOM 352 CD GLU 45 18.095 6.190 -7.282 1.00 0.00 ATOM 353 OE1 GLU 45 19.225 6.261 -6.749 1.00 0.00 ATOM 354 OE2 GLU 45 17.787 6.886 -8.272 1.00 0.00 ATOM 355 O GLU 45 18.607 2.977 -3.547 1.00 0.00 ATOM 356 C GLU 45 18.003 2.393 -4.459 1.00 0.00 ATOM 357 N GLY 46 17.215 1.337 -4.270 1.00 0.00 ATOM 358 CA GLY 46 17.064 0.737 -2.949 1.00 0.00 ATOM 359 O GLY 46 16.190 1.479 -0.848 1.00 0.00 ATOM 360 C GLY 46 16.076 1.492 -2.077 1.00 0.00 ATOM 361 N ARG 47 15.129 2.184 -2.710 1.00 0.00 ATOM 362 CA ARG 47 14.114 2.946 -1.985 1.00 0.00 ATOM 363 CB ARG 47 13.787 4.160 -2.821 1.00 0.00 ATOM 364 CG ARG 47 12.795 5.085 -2.116 1.00 0.00 ATOM 365 CD ARG 47 13.423 5.796 -0.921 1.00 0.00 ATOM 366 NE ARG 47 14.494 6.649 -1.409 1.00 0.00 ATOM 367 CZ ARG 47 14.257 7.867 -1.859 1.00 0.00 ATOM 368 NH1 ARG 47 13.028 8.381 -1.843 1.00 0.00 ATOM 369 NH2 ARG 47 15.266 8.560 -2.361 1.00 0.00 ATOM 370 O ARG 47 12.438 1.544 -2.969 1.00 0.00 ATOM 371 C ARG 47 12.782 2.205 -1.992 1.00 0.00 ATOM 372 N MET 48 12.041 2.311 -0.888 1.00 0.00 ATOM 373 CA MET 48 10.716 1.703 -0.799 1.00 0.00 ATOM 374 CB MET 48 10.397 1.389 0.701 1.00 0.00 ATOM 375 CG MET 48 11.419 0.588 1.465 1.00 0.00 ATOM 376 SD MET 48 10.993 0.633 3.205 1.00 0.00 ATOM 377 CE MET 48 9.467 -0.319 3.213 1.00 0.00 ATOM 378 O MET 48 9.361 3.591 -1.381 1.00 0.00 ATOM 379 C MET 48 9.632 2.411 -1.602 1.00 0.00 ATOM 380 N VAL 49 8.925 1.645 -2.401 1.00 0.00 ATOM 381 CA VAL 49 7.873 2.158 -3.271 1.00 0.00 ATOM 382 CB VAL 49 8.214 1.950 -4.756 1.00 0.00 ATOM 383 CG1 VAL 49 9.480 2.709 -5.124 1.00 0.00 ATOM 384 CG2 VAL 49 8.437 0.475 -5.050 1.00 0.00 ATOM 385 O VAL 49 6.545 0.218 -2.805 1.00 0.00 ATOM 386 C VAL 49 6.563 1.436 -3.011 1.00 0.00 ATOM 387 N TRP 50 5.464 2.201 -3.056 1.00 0.00 ATOM 388 CA TRP 50 4.183 1.664 -2.648 1.00 0.00 ATOM 389 CB TRP 50 3.721 2.290 -1.354 1.00 0.00 ATOM 390 CG TRP 50 4.579 1.866 -0.233 1.00 0.00 ATOM 391 CD1 TRP 50 5.780 2.396 0.122 1.00 0.00 ATOM 392 CD2 TRP 50 4.338 0.778 0.663 1.00 0.00 ATOM 393 CE2 TRP 50 5.439 0.707 1.537 1.00 0.00 ATOM 394 CE3 TRP 50 3.298 -0.150 0.811 1.00 0.00 ATOM 395 NE1 TRP 50 6.307 1.707 1.183 1.00 0.00 ATOM 396 CZ2 TRP 50 5.534 -0.251 2.547 1.00 0.00 ATOM 397 CZ3 TRP 50 3.392 -1.103 1.817 1.00 0.00 ATOM 398 CH2 TRP 50 4.499 -1.144 2.670 1.00 0.00 ATOM 399 O TRP 50 3.123 3.099 -4.254 1.00 0.00 ATOM 400 C TRP 50 3.048 2.084 -3.569 1.00 0.00 ATOM 401 N ARG 51 2.017 1.250 -3.605 1.00 0.00 ATOM 402 CA ARG 51 0.821 1.511 -4.390 1.00 0.00 ATOM 403 CB ARG 51 0.447 0.904 -5.472 1.00 0.00 ATOM 404 CG ARG 51 0.449 1.978 -6.537 1.00 0.00 ATOM 405 CD ARG 51 -0.299 1.490 -7.774 1.00 0.00 ATOM 406 NE ARG 51 0.444 0.454 -8.479 1.00 0.00 ATOM 407 CZ ARG 51 1.441 0.698 -9.323 1.00 0.00 ATOM 408 NH1 ARG 51 1.810 1.950 -9.585 1.00 0.00 ATOM 409 NH2 ARG 51 2.096 -0.312 -9.879 1.00 0.00 ATOM 410 O ARG 51 -0.493 0.828 -2.509 1.00 0.00 ATOM 411 C ARG 51 -0.288 1.700 -3.363 1.00 0.00 ATOM 412 N ALA 52 -0.839 2.909 -3.298 1.00 0.00 ATOM 413 CA ALA 52 -1.909 3.210 -2.346 1.00 0.00 ATOM 414 CB ALA 52 -2.057 4.716 -2.179 1.00 0.00 ATOM 415 O ALA 52 -3.339 2.123 -3.959 1.00 0.00 ATOM 416 C ALA 52 -3.244 2.635 -2.844 1.00 0.00 ATOM 417 N TRP 53 -4.391 2.714 -2.011 1.00 0.00 ATOM 418 CA TRP 53 -5.726 2.233 -2.396 1.00 0.00 ATOM 419 CB TRP 53 -6.703 2.372 -1.227 1.00 0.00 ATOM 420 CG TRP 53 -6.861 3.780 -0.742 1.00 0.00 ATOM 421 CD1 TRP 53 -7.728 4.721 -1.223 1.00 0.00 ATOM 422 CD2 TRP 53 -6.133 4.410 0.318 1.00 0.00 ATOM 423 CE2 TRP 53 -6.610 5.730 0.425 1.00 0.00 ATOM 424 CE3 TRP 53 -5.123 3.987 1.188 1.00 0.00 ATOM 425 NE1 TRP 53 -7.584 5.897 -0.528 1.00 0.00 ATOM 426 CZ2 TRP 53 -6.112 6.632 1.367 1.00 0.00 ATOM 427 CZ3 TRP 53 -4.633 4.882 2.119 1.00 0.00 ATOM 428 CH2 TRP 53 -5.126 6.189 2.203 1.00 0.00 ATOM 429 O TRP 53 -7.279 2.600 -4.201 1.00 0.00 ATOM 430 C TRP 53 -6.299 3.017 -3.584 1.00 0.00 ATOM 431 N ASN 54 -5.687 4.158 -3.897 1.00 0.00 ATOM 432 CA ASN 54 -6.131 4.981 -5.018 1.00 0.00 ATOM 433 CB ASN 54 -5.660 6.437 -4.820 1.00 0.00 ATOM 434 CG ASN 54 -6.525 7.425 -5.557 1.00 0.00 ATOM 435 ND2 ASN 54 -5.881 8.501 -6.083 1.00 0.00 ATOM 436 OD1 ASN 54 -7.742 7.319 -5.746 1.00 0.00 ATOM 437 O ASN 54 -5.368 5.369 -7.248 1.00 0.00 ATOM 438 C ASN 54 -5.381 4.601 -6.287 1.00 0.00 ATOM 439 N PHE 55 -4.626 3.508 -6.228 1.00 0.00 ATOM 440 CA PHE 55 -3.867 3.083 -7.389 1.00 0.00 ATOM 441 CB PHE 55 -4.718 2.617 -8.525 1.00 0.00 ATOM 442 CG PHE 55 -5.589 1.463 -8.094 1.00 0.00 ATOM 443 CD1 PHE 55 -5.038 0.254 -7.599 1.00 0.00 ATOM 444 CD2 PHE 55 -6.988 1.611 -8.110 1.00 0.00 ATOM 445 CE1 PHE 55 -5.884 -0.781 -7.170 1.00 0.00 ATOM 446 CE2 PHE 55 -7.824 0.570 -7.693 1.00 0.00 ATOM 447 CZ PHE 55 -7.282 -0.613 -7.222 1.00 0.00 ATOM 448 O PHE 55 -2.378 4.144 -8.931 1.00 0.00 ATOM 449 C PHE 55 -2.769 4.066 -7.767 1.00 0.00 ATOM 450 N GLU 56 -2.280 4.813 -6.777 1.00 0.00 ATOM 451 CA GLU 56 -1.214 5.800 -6.974 1.00 0.00 ATOM 452 CB GLU 56 -1.473 7.077 -6.160 1.00 0.00 ATOM 453 CG GLU 56 -2.739 7.856 -6.490 1.00 0.00 ATOM 454 CD GLU 56 -2.802 8.272 -7.945 1.00 0.00 ATOM 455 OE1 GLU 56 -1.739 8.628 -8.508 1.00 0.00 ATOM 456 OE2 GLU 56 -3.916 8.264 -8.521 1.00 0.00 ATOM 457 O GLU 56 0.170 4.585 -5.436 1.00 0.00 ATOM 458 C GLU 56 0.112 5.212 -6.496 1.00 0.00 ATOM 459 N PRO 57 1.321 5.472 -7.244 1.00 0.00 ATOM 460 CA PRO 57 2.652 5.003 -6.871 1.00 0.00 ATOM 461 CB PRO 57 3.297 4.615 -8.213 1.00 0.00 ATOM 462 CG PRO 57 2.651 5.503 -9.222 1.00 0.00 ATOM 463 CD PRO 57 1.279 5.867 -8.668 1.00 0.00 ATOM 464 O PRO 57 3.391 7.263 -6.543 1.00 0.00 ATOM 465 C PRO 57 3.431 6.094 -6.147 1.00 0.00 ATOM 466 N ASP 58 4.027 5.739 -5.011 1.00 0.00 ATOM 467 CA ASP 58 4.803 6.693 -4.221 1.00 0.00 ATOM 468 CB ASP 58 3.922 7.230 -3.074 1.00 0.00 ATOM 469 CG ASP 58 2.604 7.803 -3.552 1.00 0.00 ATOM 470 OD1 ASP 58 2.626 8.691 -4.429 1.00 0.00 ATOM 471 OD2 ASP 58 1.547 7.367 -3.047 1.00 0.00 ATOM 472 O ASP 58 6.260 4.913 -3.594 1.00 0.00 ATOM 473 C ASP 58 6.167 6.097 -3.927 1.00 0.00 ATOM 474 N ALA 59 7.225 6.893 -4.062 1.00 0.00 ATOM 475 CA ALA 59 8.547 6.386 -3.720 1.00 0.00 ATOM 476 CB ALA 59 9.511 6.412 -4.923 1.00 0.00 ATOM 477 O ALA 59 9.765 8.216 -2.766 1.00 0.00 ATOM 478 C ALA 59 9.289 7.092 -2.584 1.00 0.00 ATOM 479 N GLY 60 9.552 6.413 -1.487 1.00 0.00 ATOM 480 CA GLY 60 10.242 7.035 -0.343 1.00 0.00 ATOM 481 O GLY 60 8.684 8.456 0.762 1.00 0.00 ATOM 482 C GLY 60 9.696 8.370 0.070 1.00 0.00 ATOM 483 N GLU 61 10.437 9.469 -0.373 1.00 0.00 ATOM 484 CA GLU 61 10.014 10.822 -0.035 1.00 0.00 ATOM 485 CB GLU 61 11.008 11.832 -0.637 1.00 0.00 ATOM 486 CG GLU 61 12.363 11.787 0.040 1.00 0.00 ATOM 487 CD GLU 61 13.421 12.614 -0.653 1.00 0.00 ATOM 488 OE1 GLU 61 13.219 13.042 -1.808 1.00 0.00 ATOM 489 OE2 GLU 61 14.481 12.820 -0.040 1.00 0.00 ATOM 490 O GLU 61 7.830 11.756 0.202 1.00 0.00 ATOM 491 C GLU 61 8.617 11.166 -0.525 1.00 0.00 ATOM 492 N GLY 62 8.313 10.823 -1.770 1.00 0.00 ATOM 493 CA GLY 62 6.987 11.089 -2.303 1.00 0.00 ATOM 494 O GLY 62 4.864 10.949 -1.198 1.00 0.00 ATOM 495 C GLY 62 5.917 10.377 -1.511 1.00 0.00 ATOM 496 N LEU 63 6.171 9.116 -1.189 1.00 0.00 ATOM 497 CA LEU 63 5.236 8.316 -0.407 1.00 0.00 ATOM 498 CB LEU 63 5.745 6.851 -0.342 1.00 0.00 ATOM 499 CG LEU 63 4.736 6.221 0.637 1.00 0.00 ATOM 500 CD1 LEU 63 3.675 5.462 -0.075 1.00 0.00 ATOM 501 CD2 LEU 63 5.432 5.533 1.761 1.00 0.00 ATOM 502 O LEU 63 3.945 8.939 1.533 1.00 0.00 ATOM 503 C LEU 63 5.050 8.918 0.981 1.00 0.00 ATOM 504 N ASN 64 6.159 9.342 1.587 1.00 0.00 ATOM 505 CA ASN 64 6.083 9.930 2.920 1.00 0.00 ATOM 506 CB ASN 64 7.479 10.363 3.376 1.00 0.00 ATOM 507 CG ASN 64 8.363 9.189 3.738 1.00 0.00 ATOM 508 ND2 ASN 64 9.667 9.432 3.815 1.00 0.00 ATOM 509 OD1 ASN 64 7.882 8.074 3.944 1.00 0.00 ATOM 510 O ASN 64 4.233 11.250 3.720 1.00 0.00 ATOM 511 C ASN 64 5.155 11.144 2.910 1.00 0.00 ATOM 512 N ARG 65 5.362 12.047 1.941 1.00 0.00 ATOM 513 CA ARG 65 4.547 13.248 1.825 1.00 0.00 ATOM 514 CB ARG 65 5.188 14.242 0.833 1.00 0.00 ATOM 515 CG ARG 65 6.622 14.697 1.118 1.00 0.00 ATOM 516 CD ARG 65 7.163 15.568 -0.018 1.00 0.00 ATOM 517 NE ARG 65 8.407 16.222 0.451 1.00 0.00 ATOM 518 CZ ARG 65 9.183 16.944 -0.367 1.00 0.00 ATOM 519 NH1 ARG 65 8.884 17.157 -1.644 1.00 0.00 ATOM 520 NH2 ARG 65 10.286 17.480 0.156 1.00 0.00 ATOM 521 O ARG 65 2.170 13.533 1.986 1.00 0.00 ATOM 522 C ARG 65 3.101 12.921 1.459 1.00 0.00 ATOM 523 N TYR 66 2.928 11.997 0.544 1.00 0.00 ATOM 524 CA TYR 66 1.565 11.615 0.157 1.00 0.00 ATOM 525 CB TYR 66 1.602 10.695 -1.135 1.00 0.00 ATOM 526 CG TYR 66 0.231 10.276 -1.650 1.00 0.00 ATOM 527 CD1 TYR 66 -0.577 9.401 -0.922 1.00 0.00 ATOM 528 CD2 TYR 66 -0.250 10.746 -2.872 1.00 0.00 ATOM 529 CE1 TYR 66 -1.826 9.002 -1.397 1.00 0.00 ATOM 530 CE2 TYR 66 -1.500 10.353 -3.359 1.00 0.00 ATOM 531 CZ TYR 66 -2.281 9.480 -2.617 1.00 0.00 ATOM 532 OH TYR 66 -3.511 9.081 -3.093 1.00 0.00 ATOM 533 O TYR 66 -0.315 11.371 1.610 1.00 0.00 ATOM 534 C TYR 66 0.840 11.040 1.372 1.00 0.00 ATOM 535 N ILE 67 1.502 10.178 2.136 1.00 0.00 ATOM 536 CA ILE 67 0.888 9.617 3.338 1.00 0.00 ATOM 537 CB ILE 67 1.842 8.511 3.926 1.00 0.00 ATOM 538 CG1 ILE 67 1.821 7.271 3.028 1.00 0.00 ATOM 539 CG2 ILE 67 1.465 8.153 5.357 1.00 0.00 ATOM 540 CD1 ILE 67 2.890 6.243 3.388 1.00 0.00 ATOM 541 O ILE 67 -0.455 10.690 5.033 1.00 0.00 ATOM 542 C ILE 67 0.562 10.735 4.336 1.00 0.00 ATOM 543 N ARG 68 1.439 11.714 4.379 1.00 0.00 ATOM 544 CA ARG 68 1.241 12.845 5.282 1.00 0.00 ATOM 545 CB ARG 68 2.427 13.808 5.192 1.00 0.00 ATOM 546 CG ARG 68 3.711 13.267 5.797 1.00 0.00 ATOM 547 CD ARG 68 4.856 14.255 5.633 1.00 0.00 ATOM 548 NE ARG 68 6.113 13.730 6.161 1.00 0.00 ATOM 549 CZ ARG 68 7.276 14.367 6.096 1.00 0.00 ATOM 550 NH1 ARG 68 8.366 13.813 6.606 1.00 0.00 ATOM 551 NH2 ARG 68 7.345 15.559 5.519 1.00 0.00 ATOM 552 O ARG 68 -0.948 13.782 5.716 1.00 0.00 ATOM 553 C ARG 68 -0.042 13.623 4.887 1.00 0.00 ATOM 554 N THR 69 -0.186 13.930 3.624 1.00 0.00 ATOM 555 CA THR 69 -1.355 14.643 3.158 1.00 0.00 ATOM 556 CB THR 69 -1.082 15.164 1.710 1.00 0.00 ATOM 557 CG2 THR 69 -2.268 15.944 1.180 1.00 0.00 ATOM 558 OG1 THR 69 0.079 16.000 1.722 1.00 0.00 ATOM 559 O THR 69 -3.699 14.351 3.556 1.00 0.00 ATOM 560 C THR 69 -2.617 13.812 3.318 1.00 0.00 ATOM 561 N SER 70 -2.485 12.505 3.121 1.00 0.00 ATOM 562 CA SER 70 -3.616 11.586 3.202 1.00 0.00 ATOM 563 CB SER 70 -3.385 10.433 2.179 1.00 0.00 ATOM 564 OG SER 70 -2.312 9.621 2.621 1.00 0.00 ATOM 565 O SER 70 -4.907 10.337 4.781 1.00 0.00 ATOM 566 C SER 70 -3.913 11.038 4.594 1.00 0.00 ATOM 567 N GLY 71 -3.085 11.413 5.590 1.00 0.00 ATOM 568 CA GLY 71 -3.307 10.926 6.941 1.00 0.00 ATOM 569 O GLY 71 -3.795 8.825 7.985 1.00 0.00 ATOM 570 C GLY 71 -3.134 9.427 7.132 1.00 0.00 ATOM 571 N ILE 72 -2.231 8.820 6.361 1.00 0.00 ATOM 572 CA ILE 72 -1.991 7.385 6.466 1.00 0.00 ATOM 573 CB ILE 72 -1.327 6.860 5.193 1.00 0.00 ATOM 574 CG1 ILE 72 -2.368 6.845 4.070 1.00 0.00 ATOM 575 CG2 ILE 72 -0.754 5.466 5.433 1.00 0.00 ATOM 576 CD1 ILE 72 -1.787 6.583 2.692 1.00 0.00 ATOM 577 O ILE 72 -0.079 7.927 7.807 1.00 0.00 ATOM 578 C ILE 72 -1.005 7.143 7.600 1.00 0.00 ATOM 579 N ARG 73 -1.243 6.087 8.369 1.00 0.00 ATOM 580 CA ARG 73 -0.369 5.739 9.483 1.00 0.00 ATOM 581 CB ARG 73 -1.049 5.979 10.824 1.00 0.00 ATOM 582 CG ARG 73 -2.324 5.195 11.105 1.00 0.00 ATOM 583 CD ARG 73 -2.999 5.816 12.326 1.00 0.00 ATOM 584 NE ARG 73 -2.045 5.909 13.426 1.00 0.00 ATOM 585 CZ ARG 73 -2.047 6.863 14.353 1.00 0.00 ATOM 586 NH1 ARG 73 -2.969 7.823 14.325 1.00 0.00 ATOM 587 NH2 ARG 73 -1.103 6.865 15.287 1.00 0.00 ATOM 588 O ARG 73 -0.549 3.450 8.692 1.00 0.00 ATOM 589 C ARG 73 0.083 4.293 9.330 1.00 0.00 ATOM 590 N THR 74 1.224 3.958 9.877 1.00 0.00 ATOM 591 CA THR 74 1.753 2.613 9.860 1.00 0.00 ATOM 592 CB THR 74 3.013 2.472 10.611 1.00 0.00 ATOM 593 CG2 THR 74 3.563 1.042 10.480 1.00 0.00 ATOM 594 OG1 THR 74 3.943 3.384 10.060 1.00 0.00 ATOM 595 O THR 74 0.550 0.536 10.075 1.00 0.00 ATOM 596 C THR 74 0.788 1.641 10.555 1.00 0.00 ATOM 597 N ASP 75 0.249 2.043 11.704 1.00 0.00 ATOM 598 CA ASP 75 -0.680 1.158 12.407 1.00 0.00 ATOM 599 CB ASP 75 -1.086 1.748 13.764 1.00 0.00 ATOM 600 CG ASP 75 0.082 1.861 14.723 1.00 0.00 ATOM 601 OD1 ASP 75 1.099 1.164 14.516 1.00 0.00 ATOM 602 OD2 ASP 75 -0.024 2.647 15.695 1.00 0.00 ATOM 603 O ASP 75 -2.386 -0.253 11.449 1.00 0.00 ATOM 604 C ASP 75 -1.930 0.889 11.573 1.00 0.00 ATOM 605 N THR 76 -2.434 1.929 10.922 1.00 0.00 ATOM 606 CA THR 76 -3.608 1.740 10.107 1.00 0.00 ATOM 607 CB THR 76 -4.205 3.091 9.708 1.00 0.00 ATOM 608 CG2 THR 76 -5.254 2.943 8.602 1.00 0.00 ATOM 609 OG1 THR 76 -4.854 3.637 10.869 1.00 0.00 ATOM 610 O THR 76 -4.015 -0.208 8.740 1.00 0.00 ATOM 611 C THR 76 -3.317 0.793 8.933 1.00 0.00 ATOM 612 N ALA 77 -2.209 1.018 8.247 1.00 0.00 ATOM 613 CA ALA 77 -1.841 0.173 7.120 1.00 0.00 ATOM 614 CB ALA 77 -0.700 0.857 6.368 1.00 0.00 ATOM 615 O ALA 77 -1.616 -2.175 6.669 1.00 0.00 ATOM 616 C ALA 77 -1.484 -1.266 7.486 1.00 0.00 ATOM 617 N THR 78 -1.058 -1.470 8.731 1.00 0.00 ATOM 618 CA THR 78 -0.660 -2.796 9.181 1.00 0.00 ATOM 619 CB THR 78 0.607 -2.757 10.101 1.00 0.00 ATOM 620 CG2 THR 78 1.720 -1.948 9.467 1.00 0.00 ATOM 621 OG1 THR 78 0.257 -2.184 11.370 1.00 0.00 ATOM 622 O THR 78 -1.569 -4.778 10.184 1.00 0.00 ATOM 623 C THR 78 -1.748 -3.593 9.911 1.00 0.00 ATOM 624 N ARG 79 -2.866 -2.940 10.242 1.00 0.00 ATOM 625 CA ARG 79 -3.929 -3.601 10.972 1.00 0.00 ATOM 626 CB ARG 79 -5.084 -2.622 11.246 1.00 0.00 ATOM 627 CG ARG 79 -6.285 -3.321 11.857 1.00 0.00 ATOM 628 CD ARG 79 -7.262 -2.369 12.525 1.00 0.00 ATOM 629 NE ARG 79 -8.217 -3.140 13.314 1.00 0.00 ATOM 630 CZ ARG 79 -8.981 -2.647 14.277 1.00 0.00 ATOM 631 NH1 ARG 79 -8.921 -1.357 14.589 1.00 0.00 ATOM 632 NH2 ARG 79 -9.792 -3.457 14.942 1.00 0.00 ATOM 633 O ARG 79 -4.683 -5.848 10.725 1.00 0.00 ATOM 634 C ARG 79 -4.499 -4.764 10.174 1.00 0.00 ATOM 635 N LEU 80 -4.715 -4.588 8.878 1.00 0.00 ATOM 636 CA LEU 80 -5.274 -5.671 8.051 1.00 0.00 ATOM 637 CB LEU 80 -5.584 -5.296 6.683 1.00 0.00 ATOM 638 CG LEU 80 -7.086 -5.274 6.392 1.00 0.00 ATOM 639 CD1 LEU 80 -7.893 -4.913 7.641 1.00 0.00 ATOM 640 CD2 LEU 80 -7.345 -4.287 5.268 1.00 0.00 ATOM 641 O LEU 80 -4.734 -8.025 8.009 1.00 0.00 ATOM 642 C LEU 80 -4.319 -6.861 7.885 1.00 0.00 ATOM 643 N GLU 81 -3.043 -6.568 7.629 1.00 0.00 ATOM 644 CA GLU 81 -2.020 -7.606 7.467 1.00 0.00 ATOM 645 CB GLU 81 -0.656 -6.977 7.224 1.00 0.00 ATOM 646 CG GLU 81 -0.617 -6.069 6.001 1.00 0.00 ATOM 647 CD GLU 81 0.721 -5.379 5.805 1.00 0.00 ATOM 648 OE1 GLU 81 0.805 -4.485 4.934 1.00 0.00 ATOM 649 OE2 GLU 81 1.691 -5.729 6.510 1.00 0.00 ATOM 650 O GLU 81 -1.920 -9.641 8.708 1.00 0.00 ATOM 651 C GLU 81 -1.874 -8.416 8.739 1.00 0.00 ATOM 652 N HIS 82 -1.762 -7.742 9.863 1.00 0.00 ATOM 653 CA HIS 82 -1.595 -8.423 11.142 1.00 0.00 ATOM 654 CB HIS 82 -1.157 -7.362 12.205 1.00 0.00 ATOM 655 CG HIS 82 -1.096 -7.884 13.606 1.00 0.00 ATOM 656 CD2 HIS 82 -2.028 -7.906 14.589 1.00 0.00 ATOM 657 ND1 HIS 82 0.027 -8.486 14.128 1.00 0.00 ATOM 658 CE1 HIS 82 -0.215 -8.860 15.372 1.00 0.00 ATOM 659 NE2 HIS 82 -1.455 -8.520 15.676 1.00 0.00 ATOM 660 O HIS 82 -2.787 -10.354 12.039 1.00 0.00 ATOM 661 C HIS 82 -2.867 -9.242 11.530 1.00 0.00 ATOM 662 N HIS 83 -4.030 -8.678 11.287 1.00 0.00 ATOM 663 CA HIS 83 -5.306 -9.332 11.603 1.00 0.00 ATOM 664 CB HIS 83 -6.465 -8.346 11.379 1.00 0.00 ATOM 665 CG HIS 83 -7.757 -8.797 11.974 1.00 0.00 ATOM 666 CD2 HIS 83 -8.285 -8.615 13.204 1.00 0.00 ATOM 667 ND1 HIS 83 -8.657 -9.573 11.280 1.00 0.00 ATOM 668 CE1 HIS 83 -9.694 -9.839 12.052 1.00 0.00 ATOM 669 NE2 HIS 83 -9.497 -9.263 13.221 1.00 0.00 ATOM 670 O HIS 83 -5.850 -11.655 11.313 1.00 0.00 ATOM 671 C HIS 83 -5.475 -10.600 10.784 1.00 0.00 ATOM 672 N HIS 84 -5.063 -10.554 9.525 1.00 0.00 ATOM 673 CA HIS 84 -5.170 -11.720 8.651 1.00 0.00 ATOM 674 CB HIS 84 -4.717 -11.434 7.265 1.00 0.00 ATOM 675 CG HIS 84 -4.682 -12.635 6.372 1.00 0.00 ATOM 676 CD2 HIS 84 -3.649 -13.253 5.751 1.00 0.00 ATOM 677 ND1 HIS 84 -5.815 -13.340 6.025 1.00 0.00 ATOM 678 CE1 HIS 84 -5.482 -14.338 5.225 1.00 0.00 ATOM 679 NE2 HIS 84 -4.174 -14.308 5.045 1.00 0.00 ATOM 680 O HIS 84 -4.662 -14.025 9.147 1.00 0.00 ATOM 681 C HIS 84 -4.267 -12.854 9.137 1.00 0.00 ATOM 682 N HIS 85 -3.035 -12.505 9.506 1.00 0.00 ATOM 683 CA HIS 85 -2.065 -13.492 9.983 1.00 0.00 ATOM 684 CB HIS 85 -0.669 -12.879 10.045 1.00 0.00 ATOM 685 CG HIS 85 0.105 -13.033 8.780 1.00 0.00 ATOM 686 CD2 HIS 85 0.032 -12.369 7.604 1.00 0.00 ATOM 687 ND1 HIS 85 1.129 -13.945 8.646 1.00 0.00 ATOM 688 CE1 HIS 85 1.650 -13.840 7.432 1.00 0.00 ATOM 689 NE2 HIS 85 1.007 -12.886 6.783 1.00 0.00 ATOM 690 O HIS 85 -2.271 -15.292 11.522 1.00 0.00 ATOM 691 C HIS 85 -2.446 -14.095 11.336 1.00 0.00 ATOM 692 N HIS 86 -3.016 -13.297 12.230 1.00 0.00 ATOM 693 CA HIS 86 -3.563 -13.798 13.499 1.00 0.00 ATOM 694 CB HIS 86 -3.977 -12.615 14.391 1.00 0.00 ATOM 695 CG HIS 86 -4.227 -12.996 15.811 1.00 0.00 ATOM 696 CD2 HIS 86 -3.399 -13.070 16.876 1.00 0.00 ATOM 697 ND1 HIS 86 -5.466 -13.400 16.257 1.00 0.00 ATOM 698 CE1 HIS 86 -5.392 -13.694 17.543 1.00 0.00 ATOM 699 NE2 HIS 86 -4.152 -13.494 17.943 1.00 0.00 ATOM 700 O HIS 86 -4.823 -15.808 13.891 1.00 0.00 ATOM 701 C HIS 86 -4.712 -14.758 13.247 1.00 0.00 ATOM 702 N HIS 87 -5.535 -14.441 12.256 1.00 0.00 ATOM 703 CA HIS 87 -6.663 -15.312 11.930 1.00 0.00 ATOM 704 CB HIS 87 -7.946 -14.482 11.833 1.00 0.00 ATOM 705 CG HIS 87 -8.360 -13.849 13.124 1.00 0.00 ATOM 706 CD2 HIS 87 -8.283 -12.566 13.550 1.00 0.00 ATOM 707 ND1 HIS 87 -8.913 -14.566 14.162 1.00 0.00 ATOM 708 CE1 HIS 87 -9.157 -13.753 15.173 1.00 0.00 ATOM 709 NE2 HIS 87 -8.785 -12.533 14.829 1.00 0.00 ATOM 710 O HIS 87 -7.093 -17.154 10.454 1.00 0.00 ATOM 711 C HIS 87 -6.507 -16.086 10.625 1.00 0.00 TER END