PFRMAT TS TARGET T0464 AUTHOR 4008-1775-0004 METHOD The SAM-T08 hand predictions use methods similar to SAM_T06 in CASP7. METHOD METHOD We start with a fully automated method (implemented as the SAM-T08-server): METHOD METHOD Use the SAM-T2K, SAM-T04, and SAM-T06 methods for finding homologs METHOD of the target and aligning them. METHOD METHOD Make local structure predictions using neural nets and the METHOD multiple alignments. These neural nets have been newly trained METHOD for CASP8 with an improved training protocol. The neural nets for METHOD the 3 different multiple sequence alignments are independently METHOD trained, so combining them should offer improved performance. METHOD METHOD We currently use 15 local-structure alphabets: METHOD STR2 an extended version of DSSP that splits the beta strands METHOD into multiple classes (parallel/antiparallel/mixed, METHOD edge/center) METHOD STR4 an attempt at an alphabet like STR2, but not requiring DSSP. METHOD This alphabet may be trying to make some irrelevant METHOD distinctions as well. 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 PB de Brevern's protein blocks METHOD METHOD N_NOTOR METHOD N_NOTOR2 METHOD O_NOTOR METHOD O_NOTOR2 alphabets based on the torsion angle of METHOD backbone hydrogen bonds METHOD METHOD N_SEP METHOD O_SEP alphabets based on the separation of donor and METHOD acceptor for backbone hydrogen bonds METHOD 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 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 METHOD We make 2-track HMMs with each alphabet with the amino-acid track METHOD having a weight of 1 and the local structure track having a weight METHOD of 0.1 (for backbone alphabets) or 0.3 (for burial alphabets). METHOD We use these HMMs to score a template library of about METHOD 14000 (t06), 16000 (t04), or 18000 (t2k) templates. METHOD The template libraries are expanded weekly, but old template HMMs METHOD are not rebuilt. The target HMMs are used to score consensus METHOD sequences for the templates, to get a cheap approximation of METHOD profile-profile scoring, which does not yet work in the SAM package. METHOD METHOD We also used single-track HMMs to score not just the template METHOD library, but a non-redundant copy of the entire PDB. This scoring METHOD is done with real sequences, not consensus sequences. METHOD METHOD All the target HMMs use a new calibration method the provides more METHOD accurate E-values than before, and can be used even with METHOD local-structure alphabets that used to give us trouble (such as METHOD protein blocks). METHOD METHOD One-track HMMs built from the template library multiple alignments METHOD were used to score the target sequence. Later this summer, we METHOD hope to be able to use multi-track template HMMs, but we have not METHOD had time to calibrate such models while keeping the code METHOD compatible with the old libraries, so the template libraries METHOD currently use old calibrations, with somewhat optimistic E-values. 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 settings on the SAM alignment software. 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. Two different neural net METHOD methods were used, and the results submitted separately. METHOD METHOD CB-CB constraints were extracted from the alignments and a METHOD combinatorial optimization done to choose a most-believable METHOD subset. METHOD METHOD Then the "undertaker" program (named because it originally METHOD optimized burial) is used to try to combine the alignments and the METHOD fragments into a consistent 3D model. No single alignment or METHOD parent template was used as a frozen core, though in many cases METHOD one had much more influence than the others. The alignment scores METHOD were not used by undertaker, but were used only to pick the set METHOD of alignments and fragments that undertaker would see. METHOD METHOD The cost functions used by undertaker rely heavily on the METHOD alignment constraints, on helix and strand constraints generated METHOD from the secondary-structure predictions, and on the neural-net METHOD predictions of local properties that undertaker can measure. METHOD The residue-residue contact predictions are also given to METHOD undertaker, but have less weight. There are also a number of METHOD built-in cost functions (breaks, clashes, burial, ...) that are METHOD included in the cost function. METHOD METHOD The automatic script runs the undertaker-optimized model through METHOD gromacs (to fix small clashes and breaks) and repacks the METHOD sidechains using Rosetta, but these post-undertaker optimizations METHOD are not included in the server predictions. They can be used in METHOD subsequent re-optimization. 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 We often do "polishing" runs, where all the current models are read in METHOD and optimization with undertaker's genetic algorithm is done with high METHOD crossover. METHOD METHOD Some improvements in undertaker include better communication with METHOD SCWRL for initial model building form alignments (now using the METHOD standard protocol that identical residues have fixed rotamers, rather METHOD than being reoptimized by SCWRL), more cost functions based on the METHOD neural net predictions, multiple constraint sets (for easier METHOD weighting of the importance of different constraints), and some new METHOD conformation-change operators (Backrub and BigBackrub). METHOD METHOD We also created model-quality-assessment methods for CASP8, which we METHOD are applying to the server predictions. We do two optimizations from the METHOD top 10 models with two of the MQA methods, and consider these models METHOD as possible alternatives to our natively-generated models. METHOD METHOD Although alignment to 2hf1A was fairly easy, there were lots of pieces METHOD that didn't get good modeling from the template: the termini and the METHOD inserted loop (roughly K24-H51). I tried undertaker for the modeling METHOD and also tried selecting models like a metaserver. METHOD METHOD The first two models are metaserver models, the rest are from undertaker. METHOD METHOD Model METHOD 1 T0464.try8-opt3.pdb # < MQAU7-opt3 < SAM-T06-server_TS1 METHOD METHOD 2 T0464.MQAX7-opt3.pdb # < Pcons_multi_TS1 METHOD METHOD 3 T0464.try7-opt3.pdb # < try3-opt3 < align(2jwyA) METHOD METHOD 4 T0464.try1-opt3.gromacs0.pdb # < align(1sgpI) METHOD METHOD 5 T0464.try2-opt3.gromacs0.repack-nonPC.pdb # < align(2hf1A) METHOD METHOD METHOD METHOD METHOD REMARK 6 REMARK 6 T0464 model 5 Fri Jul 4 18:00:52 2008 MODEL 5 PARENT 2jny_A 2pk7_A 2hf1_A 2js4_A 2jr6_A REMARK 7 REMARK 7 ALLPARENTS 2jny_A 2pk7_A 2hf1_A 2js4_A 2jr6_A ATOM 1 N MET 1 9.870 0.760 -3.712 1.00 0.00 ATOM 2 CA MET 1 9.124 1.995 -3.911 1.00 0.00 ATOM 3 CB MET 1 7.757 1.901 -3.236 1.00 0.00 ATOM 4 CG MET 1 6.760 2.962 -3.681 1.00 0.00 ATOM 5 SD MET 1 6.505 2.970 -5.467 1.00 0.00 ATOM 6 CE MET 1 5.646 1.416 -5.693 1.00 0.00 ATOM 7 O MET 1 10.746 3.071 -2.517 1.00 0.00 ATOM 8 C MET 1 9.877 3.213 -3.381 1.00 0.00 ATOM 9 N ASP 2 9.592 4.361 -3.964 1.00 0.00 ATOM 10 CA ASP 2 10.161 5.643 -3.503 1.00 0.00 ATOM 11 CB ASP 2 9.705 6.789 -4.410 1.00 0.00 ATOM 12 CG ASP 2 10.363 6.804 -5.783 1.00 0.00 ATOM 13 OD1 ASP 2 11.297 6.063 -5.981 1.00 0.00 ATOM 14 OD2 ASP 2 9.833 7.436 -6.665 1.00 0.00 ATOM 15 O ASP 2 8.580 5.824 -1.676 1.00 0.00 ATOM 16 C ASP 2 9.758 5.918 -2.045 1.00 0.00 ATOM 17 N ARG 3 10.694 6.478 -1.298 1.00 0.00 ATOM 18 CA ARG 3 10.496 6.848 0.113 1.00 0.00 ATOM 19 CB ARG 3 11.790 7.302 0.773 1.00 0.00 ATOM 20 CG ARG 3 12.807 6.199 1.014 1.00 0.00 ATOM 21 CD ARG 3 14.095 6.667 1.590 1.00 0.00 ATOM 22 NE ARG 3 15.081 5.618 1.790 1.00 0.00 ATOM 23 CZ ARG 3 16.358 5.831 2.163 1.00 0.00 ATOM 24 NH1 ARG 3 16.819 7.049 2.339 1.00 0.00 ATOM 25 NH2 ARG 3 17.145 4.781 2.323 1.00 0.00 ATOM 26 O ARG 3 8.746 7.934 1.342 1.00 0.00 ATOM 27 C ARG 3 9.403 7.895 0.310 1.00 0.00 ATOM 28 N LYS 4 9.213 8.705 -0.722 1.00 0.00 ATOM 29 CA LYS 4 8.162 9.735 -0.716 1.00 0.00 ATOM 30 CB LYS 4 8.191 10.538 -2.018 1.00 0.00 ATOM 31 CG LYS 4 7.163 11.659 -2.089 1.00 0.00 ATOM 32 CD LYS 4 7.302 12.456 -3.378 1.00 0.00 ATOM 33 CE LYS 4 6.248 13.551 -3.469 1.00 0.00 ATOM 34 NZ LYS 4 6.362 14.328 -4.732 1.00 0.00 ATOM 35 O LYS 4 6.007 9.576 0.324 1.00 0.00 ATOM 36 C LYS 4 6.767 9.115 -0.512 1.00 0.00 ATOM 37 N LEU 5 6.489 8.040 -1.248 1.00 0.00 ATOM 38 CA LEU 5 5.212 7.315 -1.109 1.00 0.00 ATOM 39 CB LEU 5 5.050 6.228 -2.169 1.00 0.00 ATOM 40 CG LEU 5 4.820 6.806 -3.560 1.00 0.00 ATOM 41 CD1 LEU 5 5.063 5.738 -4.634 1.00 0.00 ATOM 42 CD2 LEU 5 3.391 7.335 -3.720 1.00 0.00 ATOM 43 O LEU 5 4.031 6.872 0.907 1.00 0.00 ATOM 44 C LEU 5 5.068 6.710 0.287 1.00 0.00 ATOM 45 N LEU 6 6.176 6.241 0.851 1.00 0.00 ATOM 46 CA LEU 6 6.218 5.781 2.249 1.00 0.00 ATOM 47 CB LEU 6 7.638 5.428 2.641 1.00 0.00 ATOM 48 CG LEU 6 8.075 4.082 2.131 1.00 0.00 ATOM 49 CD1 LEU 6 9.588 4.024 2.263 1.00 0.00 ATOM 50 CD2 LEU 6 7.417 3.071 3.048 1.00 0.00 ATOM 51 O LEU 6 4.972 6.597 4.124 1.00 0.00 ATOM 52 C LEU 6 5.778 6.860 3.234 1.00 0.00 ATOM 53 N HIS 7 6.324 8.056 3.040 1.00 0.00 ATOM 54 CA HIS 7 5.969 9.242 3.840 1.00 0.00 ATOM 55 CB HIS 7 6.809 10.452 3.417 1.00 0.00 ATOM 56 CG HIS 7 8.253 10.343 3.798 1.00 0.00 ATOM 57 CD2 HIS 7 8.893 9.496 4.637 1.00 0.00 ATOM 58 ND1 HIS 7 9.222 11.183 3.288 1.00 0.00 ATOM 59 CE1 HIS 7 10.396 10.856 3.800 1.00 0.00 ATOM 60 NE2 HIS 7 10.224 9.835 4.620 1.00 0.00 ATOM 61 O HIS 7 3.783 9.818 4.694 1.00 0.00 ATOM 62 C HIS 7 4.467 9.555 3.698 1.00 0.00 ATOM 63 N LEU 8 4.005 9.505 2.445 1.00 0.00 ATOM 64 CA LEU 8 2.593 9.775 2.110 1.00 0.00 ATOM 65 CB LEU 8 2.415 9.859 0.588 1.00 0.00 ATOM 66 CG LEU 8 3.065 11.079 -0.078 1.00 0.00 ATOM 67 CD1 LEU 8 2.970 10.959 -1.593 1.00 0.00 ATOM 68 CD2 LEU 8 2.378 12.348 0.405 1.00 0.00 ATOM 69 O LEU 8 0.589 9.083 3.231 1.00 0.00 ATOM 70 C LEU 8 1.619 8.724 2.675 1.00 0.00 ATOM 71 N LEU 9 2.060 7.478 2.679 1.00 0.00 ATOM 72 CA LEU 9 1.265 6.351 3.199 1.00 0.00 ATOM 73 CB LEU 9 1.703 5.051 2.531 1.00 0.00 ATOM 74 CG LEU 9 1.255 5.157 1.089 1.00 0.00 ATOM 75 CD1 LEU 9 2.240 4.409 0.220 1.00 0.00 ATOM 76 CD2 LEU 9 -0.200 4.707 0.995 1.00 0.00 ATOM 77 O LEU 9 2.505 6.362 5.250 1.00 0.00 ATOM 78 C LEU 9 1.419 6.203 4.697 1.00 0.00 ATOM 79 N CYS 10 0.295 5.893 5.308 1.00 0.00 ATOM 80 CA CYS 10 0.267 5.659 6.761 1.00 0.00 ATOM 81 CB CYS 10 -0.398 6.848 7.460 1.00 0.00 ATOM 82 SG CYS 10 0.523 8.397 7.144 1.00 0.00 ATOM 83 O CYS 10 -1.447 4.069 6.244 1.00 0.00 ATOM 84 C CYS 10 -0.513 4.378 6.980 1.00 0.00 ATOM 85 N SER 11 -0.148 3.682 8.051 1.00 0.00 ATOM 86 CA SER 11 -0.829 2.412 8.375 1.00 0.00 ATOM 87 CB SER 11 -0.213 1.790 9.613 1.00 0.00 ATOM 88 OG SER 11 -0.839 0.587 9.965 1.00 0.00 ATOM 89 O SER 11 -2.699 3.512 9.368 1.00 0.00 ATOM 90 C SER 11 -2.326 2.660 8.571 1.00 0.00 ATOM 91 N PRO 12 -3.207 1.968 7.836 1.00 0.00 ATOM 92 CA PRO 12 -4.669 2.093 7.975 1.00 0.00 ATOM 93 CB PRO 12 -5.224 1.018 7.056 1.00 0.00 ATOM 94 CG PRO 12 -4.201 0.997 5.920 1.00 0.00 ATOM 95 CD PRO 12 -2.868 1.176 6.644 1.00 0.00 ATOM 96 O PRO 12 -6.336 2.294 9.659 1.00 0.00 ATOM 97 C PRO 12 -5.216 1.865 9.388 1.00 0.00 ATOM 98 N ASP 13 -4.375 1.338 10.266 1.00 0.00 ATOM 99 CA ASP 13 -4.763 1.023 11.641 1.00 0.00 ATOM 100 CB ASP 13 -4.239 -0.337 12.105 1.00 0.00 ATOM 101 CG ASP 13 -4.938 -1.500 11.425 1.00 0.00 ATOM 102 OD1 ASP 13 -6.000 -1.290 10.786 1.00 0.00 ATOM 103 OD2 ASP 13 -4.380 -2.587 11.633 1.00 0.00 ATOM 104 O ASP 13 -5.211 2.719 13.156 1.00 0.00 ATOM 105 C ASP 13 -4.323 2.081 12.620 1.00 0.00 ATOM 106 N THR 14 -3.028 2.134 12.897 1.00 0.00 ATOM 107 CA THR 14 -2.497 3.054 13.918 1.00 0.00 ATOM 108 CB THR 14 -1.329 2.420 14.696 1.00 0.00 ATOM 109 CG2 THR 14 -1.784 1.154 15.406 1.00 0.00 ATOM 110 OG1 THR 14 -0.265 2.100 13.789 1.00 0.00 ATOM 111 O THR 14 -1.613 5.307 14.049 1.00 0.00 ATOM 112 C THR 14 -2.007 4.399 13.321 1.00 0.00 ATOM 113 N ARG 15 -2.192 4.564 12.006 1.00 0.00 ATOM 114 CA ARG 15 -1.831 5.745 11.191 1.00 0.00 ATOM 115 CB ARG 15 -2.838 6.876 11.341 1.00 0.00 ATOM 116 CG ARG 15 -4.242 6.550 10.858 1.00 0.00 ATOM 117 CD ARG 15 -5.208 7.672 10.979 1.00 0.00 ATOM 118 NE ARG 15 -6.588 7.311 10.702 1.00 0.00 ATOM 119 CZ ARG 15 -7.636 8.152 10.813 1.00 0.00 ATOM 120 NH1 ARG 15 -7.471 9.388 11.229 1.00 0.00 ATOM 121 NH2 ARG 15 -8.838 7.694 10.514 1.00 0.00 ATOM 122 O ARG 15 -0.100 7.423 11.081 1.00 0.00 ATOM 123 C ARG 15 -0.422 6.290 11.432 1.00 0.00 ATOM 124 N GLN 16 0.422 5.306 11.700 1.00 0.00 ATOM 125 CA GLN 16 1.882 5.453 11.840 1.00 0.00 ATOM 126 CB GLN 16 2.424 4.379 12.794 1.00 0.00 ATOM 127 CG GLN 16 1.912 4.495 14.232 1.00 0.00 ATOM 128 CD GLN 16 2.185 5.820 14.960 1.00 0.00 ATOM 129 OE1 GLN 16 3.266 6.389 14.983 1.00 0.00 ATOM 130 NE2 GLN 16 1.101 6.390 15.414 1.00 0.00 ATOM 131 O GLN 16 1.970 4.794 9.538 1.00 0.00 ATOM 132 C GLN 16 2.578 5.319 10.476 1.00 0.00 ATOM 133 N PRO 17 3.842 5.758 10.377 1.00 0.00 ATOM 134 CA PRO 17 4.619 5.642 9.130 1.00 0.00 ATOM 135 CB PRO 17 5.899 6.422 9.402 1.00 0.00 ATOM 136 CG PRO 17 6.107 6.299 10.912 1.00 0.00 ATOM 137 CD PRO 17 4.682 6.371 11.441 1.00 0.00 ATOM 138 O PRO 17 4.782 3.276 9.593 1.00 0.00 ATOM 139 C PRO 17 4.890 4.180 8.766 1.00 0.00 ATOM 140 N LEU 18 5.138 3.963 7.480 1.00 0.00 ATOM 141 CA LEU 18 5.442 2.616 6.957 1.00 0.00 ATOM 142 CB LEU 18 4.474 2.257 5.822 1.00 0.00 ATOM 143 CG LEU 18 2.988 2.464 6.142 1.00 0.00 ATOM 144 CD1 LEU 18 2.143 2.167 4.911 1.00 0.00 ATOM 145 CD2 LEU 18 2.587 1.565 7.301 1.00 0.00 ATOM 146 O LEU 18 7.408 3.501 5.905 1.00 0.00 ATOM 147 C LEU 18 6.890 2.546 6.477 1.00 0.00 ATOM 148 N SER 19 7.475 1.377 6.656 1.00 0.00 ATOM 149 CA SER 19 8.843 1.117 6.188 1.00 0.00 ATOM 150 CB SER 19 9.560 0.249 7.222 1.00 0.00 ATOM 151 OG SER 19 10.841 -0.097 6.700 1.00 0.00 ATOM 152 O SER 19 8.082 -0.649 4.757 1.00 0.00 ATOM 153 C SER 19 8.763 0.365 4.859 1.00 0.00 ATOM 154 N LEU 20 9.425 0.896 3.834 1.00 0.00 ATOM 155 CA LEU 20 9.397 0.136 2.575 1.00 0.00 ATOM 156 CB LEU 20 9.302 0.917 1.272 1.00 0.00 ATOM 157 CG LEU 20 9.757 0.146 0.043 1.00 0.00 ATOM 158 CD1 LEU 20 8.579 -0.146 -0.868 1.00 0.00 ATOM 159 CD2 LEU 20 10.993 0.836 -0.539 1.00 0.00 ATOM 160 O LEU 20 11.668 -0.667 2.544 1.00 0.00 ATOM 161 C LEU 20 10.474 -0.931 2.510 1.00 0.00 ATOM 162 N LEU 21 9.947 -2.038 2.047 1.00 0.00 ATOM 163 CA LEU 21 10.742 -3.224 1.773 1.00 0.00 ATOM 164 CB LEU 21 10.039 -4.431 2.403 1.00 0.00 ATOM 165 CG LEU 21 10.828 -5.722 2.235 1.00 0.00 ATOM 166 CD1 LEU 21 12.174 -5.694 2.973 1.00 0.00 ATOM 167 CD2 LEU 21 9.998 -6.859 2.787 1.00 0.00 ATOM 168 O LEU 21 9.934 -3.750 -0.436 1.00 0.00 ATOM 169 C LEU 21 10.893 -3.391 0.258 1.00 0.00 ATOM 170 N GLU 22 12.100 -3.088 -0.214 1.00 0.00 ATOM 171 CA GLU 22 12.423 -3.193 -1.653 1.00 0.00 ATOM 172 CB GLU 22 13.826 -2.646 -1.927 1.00 0.00 ATOM 173 CG GLU 22 13.950 -1.136 -1.788 1.00 0.00 ATOM 174 CD GLU 22 15.376 -0.687 -1.953 1.00 0.00 ATOM 175 OE1 GLU 22 16.231 -1.529 -2.096 1.00 0.00 ATOM 176 OE2 GLU 22 15.599 0.497 -2.049 1.00 0.00 ATOM 177 O GLU 22 11.787 -4.876 -3.292 1.00 0.00 ATOM 178 C GLU 22 12.338 -4.626 -2.213 1.00 0.00 ATOM 179 N SER 23 12.788 -5.586 -1.412 1.00 0.00 ATOM 180 CA SER 23 12.859 -6.996 -1.853 1.00 0.00 ATOM 181 CB SER 23 13.517 -7.932 -0.851 1.00 0.00 ATOM 182 OG SER 23 14.866 -7.524 -0.788 1.00 0.00 ATOM 183 O SER 23 11.332 -8.465 -2.906 1.00 0.00 ATOM 184 C SER 23 11.496 -7.589 -2.056 1.00 0.00 ATOM 185 N LYS 24 10.593 -7.244 -1.147 1.00 0.00 ATOM 186 CA LYS 24 9.203 -7.648 -1.246 1.00 0.00 ATOM 187 CB LYS 24 8.708 -6.980 -2.526 1.00 0.00 ATOM 188 CG LYS 24 9.181 -7.075 -3.996 1.00 0.00 ATOM 189 CD LYS 24 8.483 -6.247 -5.097 1.00 0.00 ATOM 190 CE LYS 24 8.031 -7.129 -6.240 1.00 0.00 ATOM 191 NZ LYS 24 8.176 -6.635 -7.602 1.00 0.00 ATOM 192 O LYS 24 8.021 -9.624 -1.760 1.00 0.00 ATOM 193 C LYS 24 9.001 -9.156 -1.241 1.00 0.00 ATOM 194 N GLY 25 9.935 -9.876 -0.629 1.00 0.00 ATOM 195 CA GLY 25 9.963 -11.348 -0.459 1.00 0.00 ATOM 196 O GLY 25 10.237 -13.378 -1.726 1.00 0.00 ATOM 197 C GLY 25 10.146 -12.158 -1.747 1.00 0.00 ATOM 198 N LEU 26 10.525 -11.444 -2.796 1.00 0.00 ATOM 199 CA LEU 26 10.932 -12.078 -4.059 1.00 0.00 ATOM 200 CB LEU 26 11.157 -11.012 -5.139 1.00 0.00 ATOM 201 CG LEU 26 11.182 -11.537 -6.580 1.00 0.00 ATOM 202 CD1 LEU 26 11.188 -10.373 -7.560 1.00 0.00 ATOM 203 CD2 LEU 26 12.407 -12.417 -6.779 1.00 0.00 ATOM 204 O LEU 26 12.338 -14.027 -4.407 1.00 0.00 ATOM 205 C LEU 26 12.200 -12.926 -3.872 1.00 0.00 ATOM 206 N GLU 27 13.104 -12.360 -3.087 1.00 0.00 ATOM 207 CA GLU 27 14.380 -13.006 -2.776 1.00 0.00 ATOM 208 CB GLU 27 15.256 -12.083 -1.927 1.00 0.00 ATOM 209 CG GLU 27 16.633 -12.644 -1.604 1.00 0.00 ATOM 210 CD GLU 27 17.454 -11.660 -0.817 1.00 0.00 ATOM 211 OE1 GLU 27 16.968 -10.586 -0.555 1.00 0.00 ATOM 212 OE2 GLU 27 18.521 -12.022 -0.380 1.00 0.00 ATOM 213 O GLU 27 14.849 -15.339 -2.388 1.00 0.00 ATOM 214 C GLU 27 14.211 -14.338 -2.054 1.00 0.00 ATOM 215 N ALA 28 13.265 -14.336 -1.123 1.00 0.00 ATOM 216 CA ALA 28 12.963 -15.531 -0.338 1.00 0.00 ATOM 217 CB ALA 28 12.132 -15.062 0.841 1.00 0.00 ATOM 218 O ALA 28 12.830 -17.795 -1.084 1.00 0.00 ATOM 219 C ALA 28 12.338 -16.669 -1.158 1.00 0.00 ATOM 220 N LEU 29 11.622 -16.277 -2.216 1.00 0.00 ATOM 221 CA LEU 29 11.032 -17.238 -3.156 1.00 0.00 ATOM 222 CB LEU 29 9.988 -16.520 -4.017 1.00 0.00 ATOM 223 CG LEU 29 9.232 -17.474 -4.933 1.00 0.00 ATOM 224 CD1 LEU 29 8.496 -18.587 -4.181 1.00 0.00 ATOM 225 CD2 LEU 29 8.306 -16.678 -5.845 1.00 0.00 ATOM 226 O LEU 29 12.010 -19.186 -4.136 1.00 0.00 ATOM 227 C LEU 29 12.062 -17.971 -4.013 1.00 0.00 ATOM 228 N ASN 30 13.099 -17.257 -4.456 1.00 0.00 ATOM 229 CA ASN 30 14.188 -17.893 -5.213 1.00 0.00 ATOM 230 CB ASN 30 15.268 -16.891 -5.579 1.00 0.00 ATOM 231 CG ASN 30 14.863 -15.936 -6.669 1.00 0.00 ATOM 232 ND2 ASN 30 15.635 -14.891 -6.818 1.00 0.00 ATOM 233 OD1 ASN 30 13.907 -16.181 -7.412 1.00 0.00 ATOM 234 O ASN 30 14.980 -20.154 -5.041 1.00 0.00 ATOM 235 C ASN 30 14.826 -19.071 -4.471 1.00 0.00 ATOM 236 N LYS 31 14.929 -18.905 -3.151 1.00 0.00 ATOM 237 CA LYS 31 15.436 -19.976 -2.280 1.00 0.00 ATOM 238 CB LYS 31 15.669 -19.450 -0.863 1.00 0.00 ATOM 239 CG LYS 31 16.824 -18.465 -0.739 1.00 0.00 ATOM 240 CD LYS 31 16.998 -17.993 0.696 1.00 0.00 ATOM 241 CE LYS 31 18.108 -16.959 0.810 1.00 0.00 ATOM 242 NZ LYS 31 18.283 -16.480 2.207 1.00 0.00 ATOM 243 O LYS 31 14.837 -22.264 -2.659 1.00 0.00 ATOM 244 C LYS 31 14.472 -21.168 -2.249 1.00 0.00 ATOM 245 N ALA 32 13.209 -20.942 -1.921 1.00 0.00 ATOM 246 CA ALA 32 12.243 -22.053 -1.897 1.00 0.00 ATOM 247 CB ALA 32 10.890 -21.603 -1.429 1.00 0.00 ATOM 248 O ALA 32 11.717 -23.866 -3.406 1.00 0.00 ATOM 249 C ALA 32 11.972 -22.670 -3.264 1.00 0.00 ATOM 250 N ILE 33 12.078 -21.848 -4.286 1.00 0.00 ATOM 251 CA ILE 33 11.942 -22.336 -5.671 1.00 0.00 ATOM 252 CB ILE 33 11.895 -21.221 -6.708 1.00 0.00 ATOM 253 CG1 ILE 33 10.601 -20.443 -6.515 1.00 0.00 ATOM 254 CG2 ILE 33 11.895 -21.803 -8.137 1.00 0.00 ATOM 255 CD1 ILE 33 10.671 -19.154 -7.315 1.00 0.00 ATOM 256 O ILE 33 12.759 -24.442 -6.340 1.00 0.00 ATOM 257 C ILE 33 13.078 -23.324 -5.956 1.00 0.00 ATOM 258 N ALA 34 14.308 -22.916 -5.618 1.00 0.00 ATOM 259 CA ALA 34 15.488 -23.795 -5.700 1.00 0.00 ATOM 260 CB ALA 34 16.786 -23.107 -5.294 1.00 0.00 ATOM 261 O ALA 34 15.997 -26.067 -5.085 1.00 0.00 ATOM 262 C ALA 34 15.355 -25.052 -4.821 1.00 0.00 ATOM 263 N SER 35 14.619 -24.908 -3.730 1.00 0.00 ATOM 264 CA SER 35 14.440 -25.997 -2.750 1.00 0.00 ATOM 265 CB SER 35 14.119 -25.423 -1.384 1.00 0.00 ATOM 266 OG SER 35 15.177 -24.660 -0.871 1.00 0.00 ATOM 267 O SER 35 13.270 -28.085 -2.581 1.00 0.00 ATOM 268 C SER 35 13.347 -26.997 -3.148 1.00 0.00 ATOM 269 N GLY 36 12.529 -26.644 -4.132 1.00 0.00 ATOM 270 CA GLY 36 11.481 -27.523 -4.676 1.00 0.00 ATOM 271 O GLY 36 9.217 -28.163 -4.389 1.00 0.00 ATOM 272 C GLY 36 10.114 -27.426 -4.001 1.00 0.00 ATOM 273 N THR 37 9.896 -26.409 -3.185 1.00 0.00 ATOM 274 CA THR 37 8.562 -26.188 -2.592 1.00 0.00 ATOM 275 CB THR 37 8.645 -26.009 -1.065 1.00 0.00 ATOM 276 CG2 THR 37 7.264 -25.753 -0.482 1.00 0.00 ATOM 277 OG1 THR 37 9.197 -27.193 -0.473 1.00 0.00 ATOM 278 O THR 37 8.538 -23.870 -3.258 1.00 0.00 ATOM 279 C THR 37 7.967 -24.951 -3.258 1.00 0.00 ATOM 280 N VAL 38 6.810 -25.163 -3.866 1.00 0.00 ATOM 281 CA VAL 38 6.019 -24.042 -4.388 1.00 0.00 ATOM 282 CB VAL 38 5.719 -24.165 -5.893 1.00 0.00 ATOM 283 CG1 VAL 38 4.932 -22.952 -6.404 1.00 0.00 ATOM 284 CG2 VAL 38 7.001 -24.272 -6.712 1.00 0.00 ATOM 285 O VAL 38 3.758 -24.677 -3.750 1.00 0.00 ATOM 286 C VAL 38 4.743 -23.973 -3.544 1.00 0.00 ATOM 287 N GLN 39 4.751 -23.013 -2.643 1.00 0.00 ATOM 288 CA GLN 39 3.608 -22.802 -1.751 1.00 0.00 ATOM 289 CB GLN 39 3.880 -21.635 -0.799 1.00 0.00 ATOM 290 CG GLN 39 5.079 -21.840 0.112 1.00 0.00 ATOM 291 CD GLN 39 4.698 -22.475 1.436 1.00 0.00 ATOM 292 OE1 GLN 39 3.954 -23.458 1.477 1.00 0.00 ATOM 293 NE2 GLN 39 5.204 -21.912 2.528 1.00 0.00 ATOM 294 O GLN 39 1.341 -23.192 -2.310 1.00 0.00 ATOM 295 C GLN 39 2.325 -22.532 -2.534 1.00 0.00 ATOM 296 N ARG 40 2.429 -21.671 -3.545 1.00 0.00 ATOM 297 CA ARG 40 1.295 -21.382 -4.446 1.00 0.00 ATOM 298 CB ARG 40 1.638 -20.317 -5.477 1.00 0.00 ATOM 299 CG ARG 40 0.451 -19.774 -6.257 1.00 0.00 ATOM 300 CD ARG 40 0.169 -20.497 -7.524 1.00 0.00 ATOM 301 NE ARG 40 1.234 -20.419 -8.512 1.00 0.00 ATOM 302 CZ ARG 40 1.260 -21.116 -9.664 1.00 0.00 ATOM 303 NH1 ARG 40 0.306 -21.969 -9.961 1.00 0.00 ATOM 304 NH2 ARG 40 2.286 -20.937 -10.478 1.00 0.00 ATOM 305 O ARG 40 -0.473 -22.817 -5.178 1.00 0.00 ATOM 306 C ARG 40 0.746 -22.627 -5.131 1.00 0.00 ATOM 307 N ALA 41 1.672 -23.407 -5.677 1.00 0.00 ATOM 308 CA ALA 41 1.370 -24.707 -6.296 1.00 0.00 ATOM 309 CB ALA 41 2.672 -25.404 -6.668 1.00 0.00 ATOM 310 O ALA 41 -0.387 -26.178 -5.666 1.00 0.00 ATOM 311 C ALA 41 0.652 -25.638 -5.323 1.00 0.00 ATOM 312 N ASP 42 1.048 -25.528 -4.056 1.00 0.00 ATOM 313 CA ASP 42 0.427 -26.327 -3.002 1.00 0.00 ATOM 314 CB ASP 42 1.489 -26.866 -2.041 1.00 0.00 ATOM 315 CG ASP 42 2.484 -27.826 -2.679 1.00 0.00 ATOM 316 OD1 ASP 42 2.058 -28.710 -3.386 1.00 0.00 ATOM 317 OD2 ASP 42 3.663 -27.579 -2.583 1.00 0.00 ATOM 318 O ASP 42 -1.243 -25.945 -1.244 1.00 0.00 ATOM 319 C ASP 42 -0.633 -25.498 -2.217 1.00 0.00 ATOM 320 N GLY 43 -1.058 -24.363 -2.800 1.00 0.00 ATOM 321 CA GLY 43 -2.137 -23.497 -2.262 1.00 0.00 ATOM 322 O GLY 43 -2.825 -21.644 -0.973 1.00 0.00 ATOM 323 C GLY 43 -1.849 -22.231 -1.412 1.00 0.00 ATOM 324 N SER 44 -0.576 -21.875 -1.126 1.00 0.00 ATOM 325 CA SER 44 -0.001 -20.580 -0.581 1.00 0.00 ATOM 326 CB SER 44 1.094 -21.023 0.448 1.00 0.00 ATOM 327 OG SER 44 1.211 -22.392 0.937 1.00 0.00 ATOM 328 O SER 44 -0.244 -19.879 -2.740 1.00 0.00 ATOM 329 C SER 44 0.313 -19.468 -1.751 1.00 0.00 ATOM 330 N ILE 45 0.837 -18.228 -2.055 1.00 0.00 ATOM 331 CA ILE 45 1.120 -17.578 -3.449 1.00 0.00 ATOM 332 CB ILE 45 0.142 -16.451 -3.929 1.00 0.00 ATOM 333 CG1 ILE 45 -1.327 -16.858 -3.783 1.00 0.00 ATOM 334 CG2 ILE 45 0.395 -15.960 -5.392 1.00 0.00 ATOM 335 CD1 ILE 45 -2.390 -15.807 -4.106 1.00 0.00 ATOM 336 O ILE 45 2.872 -15.921 -3.143 1.00 0.00 ATOM 337 C ILE 45 2.547 -16.950 -3.724 1.00 0.00 ATOM 338 N GLN 46 3.228 -17.326 -4.820 1.00 0.00 ATOM 339 CA GLN 46 4.557 -16.796 -5.218 1.00 0.00 ATOM 340 CB GLN 46 5.116 -17.603 -6.393 1.00 0.00 ATOM 341 CG GLN 46 5.439 -19.044 -6.029 1.00 0.00 ATOM 342 CD GLN 46 6.118 -19.731 -7.206 1.00 0.00 ATOM 343 OE1 GLN 46 7.012 -20.544 -7.046 1.00 0.00 ATOM 344 NE2 GLN 46 5.717 -19.338 -8.392 1.00 0.00 ATOM 345 O GLN 46 5.356 -14.490 -5.258 1.00 0.00 ATOM 346 C GLN 46 4.568 -15.327 -5.679 1.00 0.00 ATOM 347 N ASN 47 3.561 -14.985 -6.461 1.00 0.00 ATOM 348 CA ASN 47 3.385 -13.596 -6.896 1.00 0.00 ATOM 349 CB ASN 47 2.375 -13.492 -8.024 1.00 0.00 ATOM 350 CG ASN 47 2.882 -14.009 -9.342 1.00 0.00 ATOM 351 ND2 ASN 47 1.966 -14.261 -10.240 1.00 0.00 ATOM 352 OD1 ASN 47 4.094 -14.109 -9.567 1.00 0.00 ATOM 353 O ASN 47 3.394 -11.517 -5.666 1.00 0.00 ATOM 354 C ASN 47 2.970 -12.677 -5.752 1.00 0.00 ATOM 355 N GLN 48 2.110 -13.207 -4.893 1.00 0.00 ATOM 356 CA GLN 48 1.624 -12.437 -3.734 1.00 0.00 ATOM 357 CB GLN 48 0.562 -13.232 -2.970 1.00 0.00 ATOM 358 CG GLN 48 -0.184 -12.426 -1.919 1.00 0.00 ATOM 359 CD GLN 48 -1.195 -13.262 -1.158 1.00 0.00 ATOM 360 OE1 GLN 48 -0.834 -14.052 -0.282 1.00 0.00 ATOM 361 NE2 GLN 48 -2.470 -13.095 -1.491 1.00 0.00 ATOM 362 O GLN 48 2.895 -10.950 -2.369 1.00 0.00 ATOM 363 C GLN 48 2.783 -12.089 -2.818 1.00 0.00 ATOM 364 N SER 49 3.643 -13.091 -2.609 1.00 0.00 ATOM 365 CA SER 49 4.842 -12.893 -1.811 1.00 0.00 ATOM 366 CB SER 49 5.717 -14.099 -1.567 1.00 0.00 ATOM 367 OG SER 49 6.067 -14.785 -2.760 1.00 0.00 ATOM 368 O SER 49 6.150 -11.036 -1.705 1.00 0.00 ATOM 369 C SER 49 5.791 -11.926 -2.456 1.00 0.00 ATOM 370 N LEU 50 5.904 -11.992 -3.779 1.00 0.00 ATOM 371 CA LEU 50 6.725 -11.082 -4.568 1.00 0.00 ATOM 372 CB LEU 50 6.603 -11.416 -6.060 1.00 0.00 ATOM 373 CG LEU 50 7.836 -12.085 -6.682 1.00 0.00 ATOM 374 CD1 LEU 50 8.174 -13.363 -5.926 1.00 0.00 ATOM 375 CD2 LEU 50 7.567 -12.381 -8.149 1.00 0.00 ATOM 376 O LEU 50 7.236 -8.897 -4.180 1.00 0.00 ATOM 377 C LEU 50 6.318 -9.647 -4.299 1.00 0.00 ATOM 378 N HIS 51 5.090 -9.174 -4.273 1.00 0.00 ATOM 379 CA HIS 51 4.873 -7.677 -4.147 1.00 0.00 ATOM 380 CB HIS 51 3.350 -7.488 -4.150 1.00 0.00 ATOM 381 CG HIS 51 2.902 -7.418 -5.617 1.00 0.00 ATOM 382 CD2 HIS 51 3.436 -6.621 -6.543 1.00 0.00 ATOM 383 ND1 HIS 51 1.876 -8.041 -6.181 1.00 0.00 ATOM 384 CE1 HIS 51 1.747 -7.567 -7.417 1.00 0.00 ATOM 385 NE2 HIS 51 2.719 -6.710 -7.651 1.00 0.00 ATOM 386 O HIS 51 5.847 -7.336 -2.021 1.00 0.00 ATOM 387 C HIS 51 5.673 -6.771 -3.097 1.00 0.00 ATOM 388 N GLU 52 6.251 -5.537 -3.360 1.00 0.00 ATOM 389 CA GLU 52 7.072 -4.568 -2.519 1.00 0.00 ATOM 390 CB GLU 52 8.005 -3.472 -3.140 1.00 0.00 ATOM 391 CG GLU 52 7.414 -2.587 -4.243 1.00 0.00 ATOM 392 CD GLU 52 8.379 -1.863 -5.192 1.00 0.00 ATOM 393 OE1 GLU 52 7.945 -0.821 -5.674 1.00 0.00 ATOM 394 OE2 GLU 52 9.466 -2.402 -5.511 1.00 0.00 ATOM 395 O GLU 52 4.998 -3.972 -1.739 1.00 0.00 ATOM 396 C GLU 52 6.195 -4.012 -1.464 1.00 0.00 ATOM 397 N ALA 53 6.696 -3.917 -0.249 1.00 0.00 ATOM 398 CA ALA 53 5.683 -3.758 0.790 1.00 0.00 ATOM 399 CB ALA 53 5.511 -5.141 1.386 1.00 0.00 ATOM 400 O ALA 53 7.106 -2.092 1.747 1.00 0.00 ATOM 401 C ALA 53 5.994 -2.622 1.733 1.00 0.00 ATOM 402 N LEU 54 4.929 -2.160 2.354 1.00 0.00 ATOM 403 CA LEU 54 5.064 -1.087 3.348 1.00 0.00 ATOM 404 CB LEU 54 4.122 0.048 2.999 1.00 0.00 ATOM 405 CG LEU 54 4.207 0.521 1.544 1.00 0.00 ATOM 406 CD1 LEU 54 3.065 1.498 1.416 1.00 0.00 ATOM 407 CD2 LEU 54 5.495 1.243 1.178 1.00 0.00 ATOM 408 O LEU 54 3.584 -2.195 4.876 1.00 0.00 ATOM 409 C LEU 54 4.674 -1.661 4.700 1.00 0.00 ATOM 410 N ILE 55 5.668 -1.640 5.582 1.00 0.00 ATOM 411 CA ILE 55 5.562 -2.301 6.889 1.00 0.00 ATOM 412 CB ILE 55 6.861 -3.043 7.254 1.00 0.00 ATOM 413 CG1 ILE 55 7.238 -4.034 6.151 1.00 0.00 ATOM 414 CG2 ILE 55 6.709 -3.758 8.588 1.00 0.00 ATOM 415 CD1 ILE 55 8.621 -4.624 6.305 1.00 0.00 ATOM 416 O ILE 55 6.045 -0.405 8.288 1.00 0.00 ATOM 417 C ILE 55 5.231 -1.280 7.987 1.00 0.00 ATOM 418 N THR 56 4.249 -1.698 8.789 1.00 0.00 ATOM 419 CA THR 56 3.960 -1.042 10.082 1.00 0.00 ATOM 420 CB THR 56 2.475 -1.001 10.440 1.00 0.00 ATOM 421 CG2 THR 56 2.229 -0.200 11.729 1.00 0.00 ATOM 422 OG1 THR 56 1.780 -0.365 9.381 1.00 0.00 ATOM 423 O THR 56 4.254 -2.909 11.545 1.00 0.00 ATOM 424 C THR 56 4.680 -1.822 11.169 1.00 0.00 ATOM 425 N ARG 57 5.703 -1.185 11.730 1.00 0.00 ATOM 426 CA ARG 57 6.501 -1.777 12.836 1.00 0.00 ATOM 427 CB ARG 57 7.717 -0.930 13.183 1.00 0.00 ATOM 428 CG ARG 57 8.823 -0.939 12.139 1.00 0.00 ATOM 429 CD ARG 57 9.978 -0.066 12.465 1.00 0.00 ATOM 430 NE ARG 57 11.021 -0.044 11.451 1.00 0.00 ATOM 431 CZ ARG 57 12.128 0.722 11.508 1.00 0.00 ATOM 432 NH1 ARG 57 12.323 1.557 12.506 1.00 0.00 ATOM 433 NH2 ARG 57 13.002 0.631 10.521 1.00 0.00 ATOM 434 O ARG 57 5.690 -3.168 14.634 1.00 0.00 ATOM 435 C ARG 57 5.670 -2.060 14.097 1.00 0.00 ATOM 436 N ASP 58 4.855 -1.073 14.474 1.00 0.00 ATOM 437 CA ASP 58 4.038 -1.150 15.702 1.00 0.00 ATOM 438 CB ASP 58 3.336 0.184 15.964 1.00 0.00 ATOM 439 CG ASP 58 4.257 1.294 16.453 1.00 0.00 ATOM 440 OD1 ASP 58 5.372 0.999 16.813 1.00 0.00 ATOM 441 OD2 ASP 58 3.898 2.439 16.317 1.00 0.00 ATOM 442 O ASP 58 2.674 -2.843 16.720 1.00 0.00 ATOM 443 C ASP 58 2.987 -2.246 15.694 1.00 0.00 ATOM 444 N ARG 59 2.465 -2.520 14.507 1.00 0.00 ATOM 445 CA ARG 59 1.399 -3.531 14.324 1.00 0.00 ATOM 446 CB ARG 59 0.241 -3.001 13.492 1.00 0.00 ATOM 447 CG ARG 59 -0.538 -1.863 14.130 1.00 0.00 ATOM 448 CD ARG 59 -1.410 -2.277 15.259 1.00 0.00 ATOM 449 NE ARG 59 -0.743 -2.321 16.551 1.00 0.00 ATOM 450 CZ ARG 59 -1.053 -3.180 17.542 1.00 0.00 ATOM 451 NH1 ARG 59 -2.041 -4.038 17.411 1.00 0.00 ATOM 452 NH2 ARG 59 -0.353 -3.120 18.662 1.00 0.00 ATOM 453 O ARG 59 1.149 -5.788 13.616 1.00 0.00 ATOM 454 C ARG 59 1.914 -4.836 13.745 1.00 0.00 ATOM 455 N LYS 60 3.211 -4.871 13.429 1.00 0.00 ATOM 456 CA LYS 60 3.864 -6.015 12.775 1.00 0.00 ATOM 457 CB LYS 60 3.950 -7.203 13.735 1.00 0.00 ATOM 458 CG LYS 60 4.774 -6.942 14.988 1.00 0.00 ATOM 459 CD LYS 60 4.820 -8.168 15.886 1.00 0.00 ATOM 460 CE LYS 60 5.594 -7.890 17.166 1.00 0.00 ATOM 461 NZ LYS 60 5.564 -9.049 18.099 1.00 0.00 ATOM 462 O LYS 60 2.639 -7.497 11.411 1.00 0.00 ATOM 463 C LYS 60 3.087 -6.380 11.510 1.00 0.00 ATOM 464 N GLN 61 2.664 -5.416 10.698 1.00 0.00 ATOM 465 CA GLN 61 1.803 -5.705 9.537 1.00 0.00 ATOM 466 CB GLN 61 0.484 -4.961 9.643 1.00 0.00 ATOM 467 CG GLN 61 -0.367 -5.457 10.809 1.00 0.00 ATOM 468 CD GLN 61 -1.642 -4.618 10.919 1.00 0.00 ATOM 469 OE1 GLN 61 -1.941 -3.735 10.136 1.00 0.00 ATOM 470 NE2 GLN 61 -2.442 -4.944 11.886 1.00 0.00 ATOM 471 O GLN 61 3.165 -4.194 8.273 1.00 0.00 ATOM 472 C GLN 61 2.486 -5.222 8.270 1.00 0.00 ATOM 473 N VAL 62 2.252 -5.957 7.197 1.00 0.00 ATOM 474 CA VAL 62 2.863 -5.554 5.928 1.00 0.00 ATOM 475 CB VAL 62 4.007 -6.492 5.559 1.00 0.00 ATOM 476 CG1 VAL 62 4.828 -5.829 4.468 1.00 0.00 ATOM 477 CG2 VAL 62 4.973 -6.730 6.714 1.00 0.00 ATOM 478 O VAL 62 0.999 -6.333 4.633 1.00 0.00 ATOM 479 C VAL 62 1.776 -5.416 4.863 1.00 0.00 ATOM 480 N PHE 63 1.674 -4.220 4.314 1.00 0.00 ATOM 481 CA PHE 63 0.656 -3.899 3.289 1.00 0.00 ATOM 482 CB PHE 63 0.210 -2.439 3.415 1.00 0.00 ATOM 483 CG PHE 63 -0.487 -2.163 4.745 1.00 0.00 ATOM 484 CD1 PHE 63 0.280 -1.919 5.880 1.00 0.00 ATOM 485 CD2 PHE 63 -1.870 -2.204 4.823 1.00 0.00 ATOM 486 CE1 PHE 63 -0.353 -1.741 7.104 1.00 0.00 ATOM 487 CE2 PHE 63 -2.494 -2.015 6.049 1.00 0.00 ATOM 488 CZ PHE 63 -1.733 -1.795 7.185 1.00 0.00 ATOM 489 O PHE 63 2.432 -3.707 1.698 1.00 0.00 ATOM 490 C PHE 63 1.282 -4.091 1.913 1.00 0.00 ATOM 491 N ARG 64 0.526 -4.705 1.013 1.00 0.00 ATOM 492 CA ARG 64 1.027 -4.948 -0.348 1.00 0.00 ATOM 493 CB ARG 64 0.293 -6.090 -1.035 1.00 0.00 ATOM 494 CG ARG 64 0.466 -7.450 -0.376 1.00 0.00 ATOM 495 CD ARG 64 -0.196 -8.568 -1.095 1.00 0.00 ATOM 496 NE ARG 64 0.161 -8.675 -2.501 1.00 0.00 ATOM 497 CZ ARG 64 -0.642 -8.321 -3.523 1.00 0.00 ATOM 498 NH1 ARG 64 -1.859 -7.873 -3.305 1.00 0.00 ATOM 499 NH2 ARG 64 -0.183 -8.458 -4.755 1.00 0.00 ATOM 500 O ARG 64 0.269 -2.775 -0.947 1.00 0.00 ATOM 501 C ARG 64 1.003 -3.699 -1.217 1.00 0.00 ATOM 502 N ILE 65 1.873 -3.681 -2.203 1.00 0.00 ATOM 503 CA ILE 65 1.852 -2.658 -3.249 1.00 0.00 ATOM 504 CB ILE 65 3.192 -1.905 -3.330 1.00 0.00 ATOM 505 CG1 ILE 65 3.498 -1.213 -1.999 1.00 0.00 ATOM 506 CG2 ILE 65 3.166 -0.894 -4.466 1.00 0.00 ATOM 507 CD1 ILE 65 4.884 -0.615 -1.925 1.00 0.00 ATOM 508 O ILE 65 2.317 -4.269 -4.966 1.00 0.00 ATOM 509 C ILE 65 1.528 -3.419 -4.537 1.00 0.00 ATOM 510 N GLU 66 0.364 -3.143 -5.093 1.00 0.00 ATOM 511 CA GLU 66 -0.097 -3.841 -6.309 1.00 0.00 ATOM 512 CB GLU 66 -1.446 -4.518 -6.058 1.00 0.00 ATOM 513 CG GLU 66 -1.959 -5.349 -7.225 1.00 0.00 ATOM 514 CD GLU 66 -3.268 -6.010 -6.892 1.00 0.00 ATOM 515 OE1 GLU 66 -3.318 -6.732 -5.926 1.00 0.00 ATOM 516 OE2 GLU 66 -4.244 -5.707 -7.537 1.00 0.00 ATOM 517 O GLU 66 -0.739 -1.786 -7.336 1.00 0.00 ATOM 518 C GLU 66 -0.201 -2.882 -7.478 1.00 0.00 ATOM 519 N ASP 67 0.499 -3.249 -8.552 1.00 0.00 ATOM 520 CA ASP 67 0.559 -2.400 -9.767 1.00 0.00 ATOM 521 CB ASP 67 -0.820 -2.303 -10.422 1.00 0.00 ATOM 522 CG ASP 67 -1.359 -3.625 -10.954 1.00 0.00 ATOM 523 OD1 ASP 67 -0.644 -4.293 -11.663 1.00 0.00 ATOM 524 OD2 ASP 67 -2.412 -4.030 -10.523 1.00 0.00 ATOM 525 O ASP 67 0.547 0.024 -9.777 1.00 0.00 ATOM 526 C ASP 67 1.090 -1.001 -9.407 1.00 0.00 ATOM 527 N SER 68 2.094 -1.000 -8.526 1.00 0.00 ATOM 528 CA SER 68 2.722 0.238 -7.999 1.00 0.00 ATOM 529 CB SER 68 3.116 1.209 -9.119 1.00 0.00 ATOM 530 OG SER 68 4.031 0.577 -9.993 1.00 0.00 ATOM 531 O SER 68 2.167 2.162 -6.645 1.00 0.00 ATOM 532 C SER 68 1.820 1.054 -7.051 1.00 0.00 ATOM 533 N ILE 69 0.743 0.425 -6.584 1.00 0.00 ATOM 534 CA ILE 69 -0.232 1.106 -5.722 1.00 0.00 ATOM 535 CB ILE 69 -1.648 1.061 -6.325 1.00 0.00 ATOM 536 CG1 ILE 69 -1.670 1.755 -7.689 1.00 0.00 ATOM 537 CG2 ILE 69 -2.650 1.707 -5.380 1.00 0.00 ATOM 538 CD1 ILE 69 -2.969 1.581 -8.442 1.00 0.00 ATOM 539 O ILE 69 -0.629 -0.711 -4.202 1.00 0.00 ATOM 540 C ILE 69 -0.221 0.442 -4.332 1.00 0.00 ATOM 541 N PRO 70 0.120 1.209 -3.307 1.00 0.00 ATOM 542 CA PRO 70 0.040 0.729 -1.923 1.00 0.00 ATOM 543 CB PRO 70 0.458 1.913 -1.090 1.00 0.00 ATOM 544 CG PRO 70 0.106 3.103 -1.976 1.00 0.00 ATOM 545 CD PRO 70 0.518 2.624 -3.352 1.00 0.00 ATOM 546 O PRO 70 -2.354 1.049 -1.702 1.00 0.00 ATOM 547 C PRO 70 -1.381 0.312 -1.580 1.00 0.00 ATOM 548 N VAL 71 -1.462 -0.931 -1.161 1.00 0.00 ATOM 549 CA VAL 71 -2.728 -1.605 -0.875 1.00 0.00 ATOM 550 CB VAL 71 -2.767 -3.059 -1.383 1.00 0.00 ATOM 551 CG1 VAL 71 -4.203 -3.502 -1.605 1.00 0.00 ATOM 552 CG2 VAL 71 -2.156 -3.218 -2.762 1.00 0.00 ATOM 553 O VAL 71 -2.651 -2.269 1.473 1.00 0.00 ATOM 554 C VAL 71 -2.998 -1.441 0.631 1.00 0.00 ATOM 555 N LEU 72 -3.571 -0.273 0.934 1.00 0.00 ATOM 556 CA LEU 72 -3.956 0.134 2.292 1.00 0.00 ATOM 557 CB LEU 72 -4.188 1.643 2.356 1.00 0.00 ATOM 558 CG LEU 72 -2.978 2.536 2.076 1.00 0.00 ATOM 559 CD1 LEU 72 -3.453 3.980 2.232 1.00 0.00 ATOM 560 CD2 LEU 72 -1.825 2.241 3.032 1.00 0.00 ATOM 561 O LEU 72 -6.253 0.032 3.083 1.00 0.00 ATOM 562 C LEU 72 -5.224 -0.583 2.790 1.00 0.00 ATOM 563 N LEU 73 -5.121 -1.893 2.895 1.00 0.00 ATOM 564 CA LEU 73 -6.263 -2.714 3.348 1.00 0.00 ATOM 565 CB LEU 73 -6.884 -3.459 2.160 1.00 0.00 ATOM 566 CG LEU 73 -7.506 -2.562 1.081 1.00 0.00 ATOM 567 CD1 LEU 73 -7.917 -3.401 -0.122 1.00 0.00 ATOM 568 CD2 LEU 73 -8.706 -1.826 1.660 1.00 0.00 ATOM 569 O LEU 73 -4.735 -4.319 4.226 1.00 0.00 ATOM 570 C LEU 73 -5.764 -3.674 4.424 1.00 0.00 ATOM 571 N PRO 74 -6.497 -3.807 5.539 1.00 0.00 ATOM 572 CA PRO 74 -6.144 -4.728 6.622 1.00 0.00 ATOM 573 CB PRO 74 -7.323 -4.679 7.600 1.00 0.00 ATOM 574 CG PRO 74 -7.800 -3.244 7.448 1.00 0.00 ATOM 575 CD PRO 74 -7.664 -3.008 5.947 1.00 0.00 ATOM 576 O PRO 74 -4.876 -6.737 6.401 1.00 0.00 ATOM 577 C PRO 74 -5.924 -6.156 6.135 1.00 0.00 ATOM 578 N GLU 75 -6.799 -6.590 5.241 1.00 0.00 ATOM 579 CA GLU 75 -6.693 -7.926 4.629 1.00 0.00 ATOM 580 CB GLU 75 -7.886 -8.155 3.716 1.00 0.00 ATOM 581 CG GLU 75 -9.199 -8.344 4.486 1.00 0.00 ATOM 582 CD GLU 75 -10.364 -8.543 3.509 1.00 0.00 ATOM 583 OE1 GLU 75 -10.164 -8.430 2.282 1.00 0.00 ATOM 584 OE2 GLU 75 -11.454 -8.799 4.056 1.00 0.00 ATOM 585 O GLU 75 -4.664 -9.049 4.049 1.00 0.00 ATOM 586 C GLU 75 -5.416 -8.116 3.809 1.00 0.00 ATOM 587 N GLU 76 -5.087 -7.085 3.032 1.00 0.00 ATOM 588 CA GLU 76 -3.819 -7.057 2.261 1.00 0.00 ATOM 589 CB GLU 76 -3.788 -5.844 1.335 1.00 0.00 ATOM 590 CG GLU 76 -4.878 -6.018 0.285 1.00 0.00 ATOM 591 CD GLU 76 -4.635 -7.167 -0.685 1.00 0.00 ATOM 592 OE1 GLU 76 -3.478 -7.368 -1.113 1.00 0.00 ATOM 593 OE2 GLU 76 -5.645 -7.875 -0.910 1.00 0.00 ATOM 594 O GLU 76 -1.649 -7.785 2.979 1.00 0.00 ATOM 595 C GLU 76 -2.591 -7.027 3.178 1.00 0.00 ATOM 596 N ALA 77 -2.709 -6.243 4.246 1.00 0.00 ATOM 597 CA ALA 77 -1.669 -6.187 5.293 1.00 0.00 ATOM 598 CB ALA 77 -2.003 -5.183 6.387 1.00 0.00 ATOM 599 O ALA 77 -0.322 -8.021 6.160 1.00 0.00 ATOM 600 C ALA 77 -1.439 -7.548 5.958 1.00 0.00 ATOM 601 N ILE 78 -2.554 -8.237 6.168 1.00 0.00 ATOM 602 CA ILE 78 -2.529 -9.556 6.792 1.00 0.00 ATOM 603 CB ILE 78 -3.935 -9.997 7.238 1.00 0.00 ATOM 604 CG1 ILE 78 -4.437 -9.109 8.379 1.00 0.00 ATOM 605 CG2 ILE 78 -3.925 -11.457 7.662 1.00 0.00 ATOM 606 CD1 ILE 78 -5.901 -9.300 8.704 1.00 0.00 ATOM 607 O ILE 78 -1.163 -11.475 6.258 1.00 0.00 ATOM 608 C ILE 78 -1.952 -10.633 5.857 1.00 0.00 ATOM 609 N ALA 79 -2.316 -10.569 4.597 1.00 0.00 ATOM 610 CA ALA 79 -1.778 -11.519 3.638 1.00 0.00 ATOM 611 CB ALA 79 -2.471 -11.195 2.317 1.00 0.00 ATOM 612 O ALA 79 0.443 -12.421 3.856 1.00 0.00 ATOM 613 C ALA 79 -0.234 -11.423 3.622 1.00 0.00 ATOM 614 N THR 80 0.267 -10.186 3.694 1.00 0.00 ATOM 615 CA THR 80 1.726 -9.947 3.644 1.00 0.00 ATOM 616 CB THR 80 2.099 -8.504 3.321 1.00 0.00 ATOM 617 CG2 THR 80 3.555 -8.488 2.879 1.00 0.00 ATOM 618 OG1 THR 80 1.345 -7.995 2.228 1.00 0.00 ATOM 619 O THR 80 3.441 -11.043 4.912 1.00 0.00 ATOM 620 C THR 80 2.414 -10.361 4.940 1.00 0.00 ATOM 621 N ILE 81 1.779 -10.041 6.064 1.00 0.00 ATOM 622 CA ILE 81 2.312 -10.446 7.375 1.00 0.00 ATOM 623 CB ILE 81 1.464 -9.870 8.520 1.00 0.00 ATOM 624 CG1 ILE 81 2.238 -10.120 9.811 1.00 0.00 ATOM 625 CG2 ILE 81 0.035 -10.433 8.591 1.00 0.00 ATOM 626 CD1 ILE 81 1.429 -9.858 11.075 1.00 0.00 ATOM 627 O ILE 81 3.457 -12.528 7.834 1.00 0.00 ATOM 628 C ILE 81 2.425 -11.989 7.464 1.00 0.00 ATOM 629 N GLN 82 1.370 -12.658 7.027 1.00 0.00 ATOM 630 CA GLN 82 1.327 -14.127 6.993 1.00 0.00 ATOM 631 CB GLN 82 -0.046 -14.613 6.523 1.00 0.00 ATOM 632 CG GLN 82 -1.174 -14.329 7.500 1.00 0.00 ATOM 633 CD GLN 82 -0.974 -15.024 8.833 1.00 0.00 ATOM 634 OE1 GLN 82 -0.628 -16.207 8.886 1.00 0.00 ATOM 635 NE2 GLN 82 -1.193 -14.291 9.919 1.00 0.00 ATOM 636 O GLN 82 3.149 -15.610 6.481 1.00 0.00 ATOM 637 C GLN 82 2.401 -14.710 6.089 1.00 0.00 ATOM 638 N ILE 83 2.532 -14.062 4.931 1.00 0.00 ATOM 639 CA ILE 83 3.546 -14.412 3.933 1.00 0.00 ATOM 640 CB ILE 83 3.514 -13.450 2.732 1.00 0.00 ATOM 641 CG1 ILE 83 2.280 -13.717 1.865 1.00 0.00 ATOM 642 CG2 ILE 83 4.785 -13.583 1.908 1.00 0.00 ATOM 643 CD1 ILE 83 2.025 -12.655 0.821 1.00 0.00 ATOM 644 O ILE 83 5.720 -15.345 4.203 1.00 0.00 ATOM 645 C ILE 83 4.969 -14.424 4.474 1.00 0.00 ATOM 646 N ALA 84 5.218 -13.452 5.321 1.00 0.00 ATOM 647 CA ALA 84 6.537 -13.275 5.920 1.00 0.00 ATOM 648 CB ALA 84 6.356 -12.124 6.866 1.00 0.00 ATOM 649 O ALA 84 8.200 -14.814 6.809 1.00 0.00 ATOM 650 C ALA 84 7.010 -14.481 6.729 1.00 0.00 ATOM 651 N ASN 85 6.054 -15.103 7.392 1.00 0.00 ATOM 652 CA ASN 85 6.345 -16.310 8.173 1.00 0.00 ATOM 653 CB ASN 85 5.271 -16.570 9.213 1.00 0.00 ATOM 654 CG ASN 85 5.289 -15.596 10.358 1.00 0.00 ATOM 655 ND2 ASN 85 4.201 -15.560 11.085 1.00 0.00 ATOM 656 OD1 ASN 85 6.302 -14.938 10.625 1.00 0.00 ATOM 657 O ASN 85 6.836 -18.638 7.857 1.00 0.00 ATOM 658 C ASN 85 6.522 -17.576 7.322 1.00 0.00 ATOM 659 N PHE 86 6.151 -17.455 6.057 1.00 0.00 ATOM 660 CA PHE 86 6.300 -18.513 5.070 1.00 0.00 ATOM 661 CB PHE 86 5.248 -18.367 3.968 1.00 0.00 ATOM 662 CG PHE 86 3.857 -18.722 4.408 1.00 0.00 ATOM 663 CD1 PHE 86 2.971 -17.737 4.821 1.00 0.00 ATOM 664 CD2 PHE 86 3.429 -20.042 4.410 1.00 0.00 ATOM 665 CE1 PHE 86 1.691 -18.062 5.226 1.00 0.00 ATOM 666 CE2 PHE 86 2.150 -20.369 4.813 1.00 0.00 ATOM 667 CZ PHE 86 1.280 -19.378 5.222 1.00 0.00 ATOM 668 O PHE 86 7.848 -17.986 3.370 1.00 0.00 ATOM 669 C PHE 86 7.707 -18.492 4.474 1.00 0.00 ATOM 670 N PRO 87 8.673 -19.225 5.024 1.00 0.00 ATOM 671 CA PRO 87 10.070 -19.150 4.550 1.00 0.00 ATOM 672 CB PRO 87 10.825 -20.250 5.272 1.00 0.00 ATOM 673 CG PRO 87 9.958 -20.562 6.479 1.00 0.00 ATOM 674 CD PRO 87 8.535 -20.262 6.057 1.00 0.00 ATOM 675 O PRO 87 11.169 -18.953 2.463 1.00 0.00 ATOM 676 C PRO 87 10.178 -19.385 3.045 1.00 0.00 ATOM 677 N ASP 88 9.276 -20.205 2.493 1.00 0.00 ATOM 678 CA ASP 88 9.287 -20.503 1.054 1.00 0.00 ATOM 679 CB ASP 88 8.161 -21.477 0.699 1.00 0.00 ATOM 680 CG ASP 88 8.365 -22.893 1.223 1.00 0.00 ATOM 681 OD1 ASP 88 9.445 -23.412 1.070 1.00 0.00 ATOM 682 OD2 ASP 88 7.497 -23.381 1.906 1.00 0.00 ATOM 683 O ASP 88 9.862 -19.021 -0.795 1.00 0.00 ATOM 684 C ASP 88 9.159 -19.244 0.185 1.00 0.00 ATOM 685 N LYS 89 8.158 -18.447 0.525 1.00 0.00 ATOM 686 CA LYS 89 8.013 -17.132 -0.109 1.00 0.00 ATOM 687 CB LYS 89 6.590 -16.602 0.076 1.00 0.00 ATOM 688 CG LYS 89 5.573 -17.179 -0.899 1.00 0.00 ATOM 689 CD LYS 89 4.149 -16.872 -0.460 1.00 0.00 ATOM 690 CE LYS 89 3.737 -17.735 0.725 1.00 0.00 ATOM 691 NZ LYS 89 2.332 -17.474 1.141 1.00 0.00 ATOM 692 O LYS 89 9.750 -16.558 1.381 1.00 0.00 ATOM 693 C LYS 89 9.023 -16.132 0.454 1.00 0.00 TER END