PFRMAT TS TARGET T0437 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 METHOD This protein has 2 pairs of CYS residues unusually close. I chose to METHOD make disulfide bonds for them, despite the CYS residues not being conserved. METHOD Most of the models we're submitting are from SAM + undertaker, but the METHOD first model has a helix and a strand copied from a Zhang-Server model, METHOD to get a somewhat tidier sheet. METHOD METHOD Model METHOD 1 T0437.try9-opt3.pdb < try8-opt3 < try7-opt3 < try6-opt3 < chimera-try5-MQAU5 METHOD chimera-try5-MQAU5 mainly from T0437.try5-opt3.pdb METHOD R37-E75 from MQAU5-opt3 METHOD MQAU5 < Zhang-Server_TS5 METHOD try5 < try4-opt3 < align (1j2rA) METHOD 2 T0437.try5-opt3.pdb < try4-opt3 < align (1j2rA) METHOD 3 T0437.try1-opt3.repack-nonPC.pdb < align(2jz5A) METHOD 4 T0437.try2-opt3.gromacs0.pdb < align(2gatA) METHOD 5 T0437.MQAU1-opt3.gromacs0.pdb < SAM-T08-server_TS1 METHOD METHOD METHOD METHOD REMARK 6 REMARK 6 T0437 model 3 Thu Jun 26 12:15:37 2008 MODEL 3 PARENT 2jz5_A REMARK 7 REMARK 7 ALLPARENTS 2jz5_A ATOM 1 N MET 1 9.215 18.383 8.477 1.00 0.00 ATOM 2 CA MET 1 9.827 17.147 7.910 1.00 0.00 ATOM 3 CB MET 1 10.746 17.494 6.737 1.00 0.00 ATOM 4 CG MET 1 11.281 16.283 5.989 1.00 0.00 ATOM 5 SD MET 1 12.363 16.734 4.620 1.00 0.00 ATOM 6 CE MET 1 11.169 17.339 3.430 1.00 0.00 ATOM 7 O MET 1 11.289 17.046 9.803 1.00 0.00 ATOM 8 C MET 1 10.617 16.417 8.989 1.00 0.00 ATOM 9 N LYS 2 10.540 15.092 8.990 1.00 0.00 ATOM 10 CA LYS 2 11.241 14.295 9.986 1.00 0.00 ATOM 11 CB LYS 2 10.936 12.809 9.795 1.00 0.00 ATOM 12 CG LYS 2 11.592 11.894 10.820 1.00 0.00 ATOM 13 CD LYS 2 11.184 10.444 10.611 1.00 0.00 ATOM 14 CE LYS 2 11.873 9.524 11.608 1.00 0.00 ATOM 15 NZ LYS 2 11.498 8.099 11.402 1.00 0.00 ATOM 16 O LYS 2 13.394 14.782 10.916 1.00 0.00 ATOM 17 C LYS 2 12.748 14.554 9.898 1.00 0.00 ATOM 18 N ASP 3 13.278 14.540 8.674 1.00 0.00 ATOM 19 CA ASP 3 14.711 14.729 8.398 1.00 0.00 ATOM 20 CB ASP 3 14.989 14.599 6.899 1.00 0.00 ATOM 21 CG ASP 3 14.886 13.169 6.408 1.00 0.00 ATOM 22 OD1 ASP 3 14.837 12.252 7.255 1.00 0.00 ATOM 23 OD2 ASP 3 14.856 12.965 5.177 1.00 0.00 ATOM 24 O ASP 3 16.164 16.274 9.601 1.00 0.00 ATOM 25 C ASP 3 15.184 16.130 8.854 1.00 0.00 ATOM 26 N VAL 4 14.480 17.156 8.420 1.00 0.00 ATOM 27 CA VAL 4 14.886 18.516 8.745 1.00 0.00 ATOM 28 CB VAL 4 14.030 19.555 7.998 1.00 0.00 ATOM 29 CG1 VAL 4 14.339 20.959 8.496 1.00 0.00 ATOM 30 CG2 VAL 4 14.313 19.503 6.504 1.00 0.00 ATOM 31 O VAL 4 15.667 19.288 10.886 1.00 0.00 ATOM 32 C VAL 4 14.746 18.779 10.252 1.00 0.00 ATOM 33 N VAL 5 13.611 18.434 10.841 1.00 0.00 ATOM 34 CA VAL 5 13.413 18.719 12.267 1.00 0.00 ATOM 35 CB VAL 5 11.973 18.402 12.712 1.00 0.00 ATOM 36 CG1 VAL 5 11.845 18.524 14.224 1.00 0.00 ATOM 37 CG2 VAL 5 10.986 19.327 12.019 1.00 0.00 ATOM 38 O VAL 5 14.701 18.362 14.266 1.00 0.00 ATOM 39 C VAL 5 14.390 17.925 13.163 1.00 0.00 ATOM 40 N ASP 6 14.818 16.730 12.745 1.00 0.00 ATOM 41 CA ASP 6 15.787 15.955 13.511 1.00 0.00 ATOM 42 CB ASP 6 15.683 14.470 13.160 1.00 0.00 ATOM 43 CG ASP 6 14.426 13.827 13.714 1.00 0.00 ATOM 44 OD1 ASP 6 13.773 14.447 14.577 1.00 0.00 ATOM 45 OD2 ASP 6 14.096 12.702 13.284 1.00 0.00 ATOM 46 O ASP 6 18.146 16.058 13.986 1.00 0.00 ATOM 47 C ASP 6 17.236 16.394 13.230 1.00 0.00 ATOM 48 N LYS 7 17.451 17.139 12.143 1.00 0.00 ATOM 49 CA LYS 7 18.791 17.563 11.730 1.00 0.00 ATOM 50 CB LYS 7 19.143 16.969 10.365 1.00 0.00 ATOM 51 CG LYS 7 19.276 15.452 10.355 1.00 0.00 ATOM 52 CD LYS 7 19.653 14.938 8.973 1.00 0.00 ATOM 53 CE LYS 7 19.811 13.425 8.968 1.00 0.00 ATOM 54 NZ LYS 7 20.202 12.910 7.628 1.00 0.00 ATOM 55 O LYS 7 17.849 19.752 11.538 1.00 0.00 ATOM 56 C LYS 7 18.871 19.078 11.692 1.00 0.00 ATOM 57 N CYS 8 20.100 19.563 11.809 1.00 0.00 ATOM 58 CA CYS 8 20.324 21.021 11.965 1.00 0.00 ATOM 59 CB CYS 8 21.811 21.320 12.154 1.00 0.00 ATOM 60 SG CYS 8 22.206 23.078 12.318 1.00 0.00 ATOM 61 O CYS 8 20.300 21.509 9.620 1.00 0.00 ATOM 62 C CYS 8 19.831 21.743 10.716 1.00 0.00 ATOM 63 N SER 9 18.872 22.604 10.874 1.00 0.00 ATOM 64 CA SER 9 18.335 23.343 9.703 1.00 0.00 ATOM 65 CB SER 9 17.216 24.292 10.137 1.00 0.00 ATOM 66 OG SER 9 16.092 23.572 10.612 1.00 0.00 ATOM 67 O SER 9 19.539 24.263 7.850 1.00 0.00 ATOM 68 C SER 9 19.452 24.159 9.057 1.00 0.00 ATOM 69 N THR 10 20.300 24.760 9.849 1.00 0.00 ATOM 70 CA THR 10 21.392 25.583 9.272 1.00 0.00 ATOM 71 CB THR 10 22.033 26.496 10.333 1.00 0.00 ATOM 72 CG2 THR 10 23.176 27.296 9.728 1.00 0.00 ATOM 73 OG1 THR 10 21.046 27.396 10.853 1.00 0.00 ATOM 74 O THR 10 22.936 24.994 7.562 1.00 0.00 ATOM 75 C THR 10 22.476 24.702 8.649 1.00 0.00 ATOM 76 N LYS 11 22.942 23.658 9.326 1.00 0.00 ATOM 77 CA LYS 11 24.054 22.831 8.732 1.00 0.00 ATOM 78 CB LYS 11 25.315 22.953 9.589 1.00 0.00 ATOM 79 CG LYS 11 25.860 24.368 9.696 1.00 0.00 ATOM 80 CD LYS 11 26.379 24.862 8.355 1.00 0.00 ATOM 81 CE LYS 11 26.910 26.281 8.458 1.00 0.00 ATOM 82 NZ LYS 11 27.388 26.792 7.144 1.00 0.00 ATOM 83 O LYS 11 24.548 20.583 8.100 1.00 0.00 ATOM 84 C LYS 11 23.730 21.326 8.600 1.00 0.00 ATOM 85 N GLY 12 22.514 20.905 8.848 1.00 0.00 ATOM 86 CA GLY 12 22.124 19.460 8.651 1.00 0.00 ATOM 87 O GLY 12 22.605 17.270 9.458 1.00 0.00 ATOM 88 C GLY 12 22.872 18.453 9.551 1.00 0.00 ATOM 89 N CYS 13 23.741 18.842 10.444 1.00 0.00 ATOM 90 CA CYS 13 24.414 17.780 11.269 1.00 0.00 ATOM 91 CB CYS 13 25.467 18.402 12.188 1.00 0.00 ATOM 92 SG CYS 13 26.478 17.201 13.086 1.00 0.00 ATOM 93 O CYS 13 22.388 17.688 12.527 1.00 0.00 ATOM 94 C CYS 13 23.352 17.079 12.111 1.00 0.00 ATOM 95 N ALA 14 23.493 15.782 12.348 1.00 0.00 ATOM 96 CA ALA 14 22.538 15.066 13.184 1.00 0.00 ATOM 97 CB ALA 14 22.833 13.573 13.168 1.00 0.00 ATOM 98 O ALA 14 21.602 15.795 15.270 1.00 0.00 ATOM 99 C ALA 14 22.625 15.552 14.626 1.00 0.00 ATOM 100 N ILE 15 23.846 15.693 15.133 1.00 0.00 ATOM 101 CA ILE 15 24.050 16.157 16.510 1.00 0.00 ATOM 102 CB ILE 15 25.509 15.960 16.961 1.00 0.00 ATOM 103 CG1 ILE 15 25.842 14.469 17.054 1.00 0.00 ATOM 104 CG2 ILE 15 25.750 16.646 18.298 1.00 0.00 ATOM 105 CD1 ILE 15 27.313 14.183 17.250 1.00 0.00 ATOM 106 O ILE 15 23.598 18.098 17.841 1.00 0.00 ATOM 107 C ILE 15 23.691 17.622 16.709 1.00 0.00 ATOM 108 N ASP 16 23.487 18.337 15.607 1.00 0.00 ATOM 109 CA ASP 16 23.135 19.750 15.678 1.00 0.00 ATOM 110 CB ASP 16 23.337 20.488 14.406 1.00 0.00 ATOM 111 CG ASP 16 24.751 21.019 14.307 1.00 0.00 ATOM 112 OD1 ASP 16 25.488 21.041 15.319 1.00 0.00 ATOM 113 OD2 ASP 16 25.126 21.450 13.202 1.00 0.00 ATOM 114 O ASP 16 21.391 21.102 16.623 1.00 0.00 ATOM 115 C ASP 16 21.763 19.971 16.307 1.00 0.00 ATOM 116 N ILE 17 21.012 18.889 16.491 1.00 0.00 ATOM 117 CA ILE 17 19.666 18.977 17.094 1.00 0.00 ATOM 118 CB ILE 17 18.679 18.923 15.555 1.00 0.00 ATOM 119 CG1 ILE 17 18.110 17.514 15.677 1.00 0.00 ATOM 120 CG2 ILE 17 19.546 19.078 14.304 1.00 0.00 ATOM 121 CD1 ILE 17 16.702 17.482 16.297 1.00 0.00 ATOM 122 O ILE 17 18.460 17.949 18.898 1.00 0.00 ATOM 123 C ILE 17 19.497 17.972 18.231 1.00 0.00 ATOM 124 N GLY 18 20.567 17.110 18.483 1.00 0.00 ATOM 125 CA GLY 18 20.492 16.117 19.542 1.00 0.00 ATOM 126 O GLY 18 21.423 17.793 20.977 1.00 0.00 ATOM 127 C GLY 18 21.017 16.639 20.863 1.00 0.00 ATOM 128 N THR 19 21.062 15.784 21.875 1.00 0.00 ATOM 129 CA THR 19 21.558 16.199 23.175 1.00 0.00 ATOM 130 CB THR 19 20.419 16.660 24.108 1.00 0.00 ATOM 131 CG2 THR 19 19.663 17.851 23.509 1.00 0.00 ATOM 132 OG1 THR 19 19.511 15.581 24.337 1.00 0.00 ATOM 133 O THR 19 22.199 13.889 23.403 1.00 0.00 ATOM 134 C THR 19 22.230 15.018 23.895 1.00 0.00 ATOM 135 N VAL 20 22.781 15.274 25.077 1.00 0.00 ATOM 136 CA VAL 20 23.441 14.225 25.846 1.00 0.00 ATOM 137 CB VAL 20 24.975 14.186 25.726 1.00 0.00 ATOM 138 CG1 VAL 20 25.390 13.826 24.306 1.00 0.00 ATOM 139 CG2 VAL 20 25.574 15.540 26.073 1.00 0.00 ATOM 140 O VAL 20 22.861 15.728 27.623 1.00 0.00 ATOM 141 C VAL 20 23.073 14.563 27.287 1.00 0.00 ATOM 142 N ILE 21 23.002 13.542 28.136 1.00 0.00 ATOM 143 CA ILE 21 22.666 13.752 29.516 1.00 0.00 ATOM 144 CB ILE 21 22.087 12.477 30.156 1.00 0.00 ATOM 145 CG1 ILE 21 20.780 12.079 29.465 1.00 0.00 ATOM 146 CG2 ILE 21 21.863 12.684 31.646 1.00 0.00 ATOM 147 CD1 ILE 21 20.267 10.715 29.868 1.00 0.00 ATOM 148 O ILE 21 24.979 13.598 30.132 1.00 0.00 ATOM 149 C ILE 21 23.915 14.203 30.267 1.00 0.00 ATOM 150 N ASP 22 23.782 15.263 31.057 1.00 0.00 ATOM 151 CA ASP 22 24.926 15.794 31.842 1.00 0.00 ATOM 152 CB ASP 22 24.560 17.131 32.488 1.00 0.00 ATOM 153 CG ASP 22 25.707 17.812 33.221 1.00 0.00 ATOM 154 OD1 ASP 22 26.640 18.223 32.572 1.00 0.00 ATOM 155 OD2 ASP 22 25.573 18.057 34.396 1.00 0.00 ATOM 156 O ASP 22 24.343 13.907 33.227 1.00 0.00 ATOM 157 C ASP 22 25.229 14.682 32.846 1.00 0.00 ATOM 158 N ASN 23 26.518 14.572 33.345 1.00 0.00 ATOM 159 CA ASN 23 26.967 13.533 34.260 1.00 0.00 ATOM 160 CB ASN 23 28.430 13.709 34.625 1.00 0.00 ATOM 161 CG ASN 23 29.378 13.349 33.515 1.00 0.00 ATOM 162 ND2 ASN 23 30.609 13.768 33.666 1.00 0.00 ATOM 163 OD1 ASN 23 29.019 12.636 32.571 1.00 0.00 ATOM 164 O ASN 23 26.109 12.368 36.211 1.00 0.00 ATOM 165 C ASN 23 26.140 13.429 35.585 1.00 0.00 ATOM 166 N ASP 24 25.491 14.519 35.982 1.00 0.00 ATOM 167 CA ASP 24 24.692 14.520 37.202 1.00 0.00 ATOM 168 CB ASP 24 24.578 15.938 37.768 1.00 0.00 ATOM 169 CG ASP 24 25.866 16.479 38.372 1.00 0.00 ATOM 170 OD1 ASP 24 26.756 15.701 38.620 1.00 0.00 ATOM 171 OD2 ASP 24 26.011 17.676 38.435 1.00 0.00 ATOM 172 O ASP 24 22.479 13.886 37.906 1.00 0.00 ATOM 173 C ASP 24 23.286 13.943 36.977 1.00 0.00 ATOM 174 N ASN 25 23.003 13.520 35.749 1.00 0.00 ATOM 175 CA ASN 25 21.699 12.952 35.427 1.00 0.00 ATOM 176 CB ASN 25 21.442 11.676 36.207 1.00 0.00 ATOM 177 CG ASN 25 22.318 10.527 35.794 1.00 0.00 ATOM 178 ND2 ASN 25 22.528 9.619 36.713 1.00 0.00 ATOM 179 OD1 ASN 25 22.739 10.425 34.636 1.00 0.00 ATOM 180 O ASN 25 19.331 13.304 35.586 1.00 0.00 ATOM 181 C ASN 25 20.454 13.812 35.615 1.00 0.00 ATOM 182 N CYS 26 20.653 15.112 35.804 1.00 0.00 ATOM 183 CA CYS 26 19.517 16.051 35.995 1.00 0.00 ATOM 184 CB CYS 26 19.491 16.661 37.398 1.00 0.00 ATOM 185 SG CYS 26 19.434 15.449 38.739 1.00 0.00 ATOM 186 O CYS 26 18.704 18.198 35.254 1.00 0.00 ATOM 187 C CYS 26 19.478 17.263 35.041 1.00 0.00 ATOM 188 N THR 27 20.306 17.235 34.003 1.00 0.00 ATOM 189 CA THR 27 20.347 18.329 33.038 1.00 0.00 ATOM 190 CB THR 27 21.411 19.376 33.415 1.00 0.00 ATOM 191 CG2 THR 27 22.787 18.733 33.493 1.00 0.00 ATOM 192 OG1 THR 27 21.429 20.418 32.431 1.00 0.00 ATOM 193 O THR 27 21.215 16.664 31.546 1.00 0.00 ATOM 194 C THR 27 20.634 17.744 31.660 1.00 0.00 ATOM 195 N SER 28 20.227 18.458 30.616 1.00 0.00 ATOM 196 CA SER 28 20.450 17.999 29.289 1.00 0.00 ATOM 197 CB SER 28 19.144 18.068 28.494 1.00 0.00 ATOM 198 OG SER 28 19.370 17.799 27.120 1.00 0.00 ATOM 199 O SER 28 21.269 20.192 28.838 1.00 0.00 ATOM 200 C SER 28 21.376 18.983 28.626 1.00 0.00 ATOM 201 N LYS 29 22.296 18.471 27.816 1.00 0.00 ATOM 202 CA LYS 29 23.246 19.327 27.115 1.00 0.00 ATOM 203 CB LYS 29 24.682 18.885 27.407 1.00 0.00 ATOM 204 CG LYS 29 25.750 19.705 26.695 1.00 0.00 ATOM 205 CD LYS 29 27.048 19.727 27.486 1.00 0.00 ATOM 206 CE LYS 29 27.762 18.385 27.419 1.00 0.00 ATOM 207 NZ LYS 29 29.012 18.378 28.228 1.00 0.00 ATOM 208 O LYS 29 22.615 18.238 25.100 1.00 0.00 ATOM 209 C LYS 29 22.955 19.286 25.652 1.00 0.00 ATOM 210 N PHE 30 23.085 20.435 24.997 1.00 0.00 ATOM 211 CA PHE 30 22.831 20.522 23.564 1.00 0.00 ATOM 212 CB PHE 30 21.698 21.510 23.281 1.00 0.00 ATOM 213 CG PHE 30 21.269 21.544 21.841 1.00 0.00 ATOM 214 CD1 PHE 30 20.268 20.702 21.381 1.00 0.00 ATOM 215 CD2 PHE 30 21.866 22.417 20.945 1.00 0.00 ATOM 216 CE1 PHE 30 19.873 20.732 20.058 1.00 0.00 ATOM 217 CE2 PHE 30 21.473 22.451 19.621 1.00 0.00 ATOM 218 CZ PHE 30 20.474 21.606 19.178 1.00 0.00 ATOM 219 O PHE 30 24.788 21.890 23.335 1.00 0.00 ATOM 220 C PHE 30 24.141 20.936 22.901 1.00 0.00 ATOM 221 N SER 31 24.528 20.218 21.852 1.00 0.00 ATOM 222 CA SER 31 25.734 20.527 21.164 1.00 0.00 ATOM 223 CB SER 31 26.584 19.280 21.015 1.00 0.00 ATOM 224 OG SER 31 27.751 19.524 20.280 1.00 0.00 ATOM 225 O SER 31 24.796 20.490 18.951 1.00 0.00 ATOM 226 C SER 31 25.402 21.137 19.805 1.00 0.00 ATOM 227 N ARG 32 25.785 22.394 19.617 1.00 0.00 ATOM 228 CA ARG 32 25.426 23.129 18.415 1.00 0.00 ATOM 229 CB ARG 32 24.715 24.436 18.733 1.00 0.00 ATOM 230 CG ARG 32 25.508 25.401 19.601 1.00 0.00 ATOM 231 CD ARG 32 24.703 26.508 20.178 1.00 0.00 ATOM 232 NE ARG 32 25.469 27.468 20.957 1.00 0.00 ATOM 233 CZ ARG 32 25.816 27.302 22.248 1.00 0.00 ATOM 234 NH1 ARG 32 25.437 26.238 22.921 1.00 0.00 ATOM 235 NH2 ARG 32 26.528 28.252 22.829 1.00 0.00 ATOM 236 O ARG 32 27.753 23.555 18.015 1.00 0.00 ATOM 237 C ARG 32 26.641 23.358 17.523 1.00 0.00 ATOM 238 N PHE 33 26.428 23.332 16.211 1.00 0.00 ATOM 239 CA PHE 33 27.522 23.544 15.255 1.00 0.00 ATOM 240 CB PHE 33 27.846 22.244 14.517 1.00 0.00 ATOM 241 CG PHE 33 29.056 22.335 13.631 1.00 0.00 ATOM 242 CD1 PHE 33 30.332 22.274 14.169 1.00 0.00 ATOM 243 CD2 PHE 33 28.920 22.482 12.259 1.00 0.00 ATOM 244 CE1 PHE 33 31.446 22.358 13.354 1.00 0.00 ATOM 245 CE2 PHE 33 30.031 22.564 11.443 1.00 0.00 ATOM 246 CZ PHE 33 31.296 22.502 11.992 1.00 0.00 ATOM 247 O PHE 33 26.005 24.692 13.785 1.00 0.00 ATOM 248 C PHE 33 27.135 24.653 14.271 1.00 0.00 ATOM 249 N PHE 34 28.075 25.549 13.983 1.00 0.00 ATOM 250 CA PHE 34 27.815 26.645 13.057 1.00 0.00 ATOM 251 CB PHE 34 27.264 27.858 13.759 1.00 0.00 ATOM 252 CG PHE 34 25.819 27.710 14.090 1.00 0.00 ATOM 253 CD1 PHE 34 25.411 27.606 15.416 1.00 0.00 ATOM 254 CD2 PHE 34 24.857 27.748 13.090 1.00 0.00 ATOM 255 CE1 PHE 34 24.055 27.552 15.743 1.00 0.00 ATOM 256 CE2 PHE 34 23.497 27.693 13.392 1.00 0.00 ATOM 257 CZ PHE 34 23.084 27.598 14.722 1.00 0.00 ATOM 258 O PHE 34 30.187 27.004 13.219 1.00 0.00 ATOM 259 C PHE 34 29.133 27.320 12.665 1.00 0.00 ATOM 260 N ALA 35 29.068 28.245 11.713 1.00 0.00 ATOM 261 CA ALA 35 30.262 28.952 11.265 1.00 0.00 ATOM 262 CB ALA 35 29.913 29.848 10.086 1.00 0.00 ATOM 263 O ALA 35 32.027 29.903 12.585 1.00 0.00 ATOM 264 C ALA 35 30.815 29.845 12.374 1.00 0.00 ATOM 265 N THR 36 29.934 30.550 13.066 1.00 0.00 ATOM 266 CA THR 36 30.353 31.534 14.047 1.00 0.00 ATOM 267 CB THR 36 29.929 32.956 13.637 1.00 0.00 ATOM 268 CG2 THR 36 30.506 33.311 12.275 1.00 0.00 ATOM 269 OG1 THR 36 28.500 33.030 13.569 1.00 0.00 ATOM 270 O THR 36 28.650 30.666 15.529 1.00 0.00 ATOM 271 C THR 36 29.739 31.235 15.404 1.00 0.00 ATOM 272 N ARG 37 30.449 31.664 16.443 1.00 0.00 ATOM 273 CA ARG 37 29.920 31.698 17.810 1.00 0.00 ATOM 274 CB ARG 37 30.839 32.297 18.801 1.00 0.00 ATOM 275 CG ARG 37 31.274 33.729 18.553 1.00 0.00 ATOM 276 CD ARG 37 32.189 34.204 19.679 1.00 0.00 ATOM 277 NE ARG 37 32.647 35.576 19.483 1.00 0.00 ATOM 278 CZ ARG 37 33.483 35.953 18.521 1.00 0.00 ATOM 279 NH1 ARG 37 33.960 35.061 17.665 1.00 0.00 ATOM 280 NH2 ARG 37 33.843 37.226 18.417 1.00 0.00 ATOM 281 O ARG 37 27.763 32.251 18.704 1.00 0.00 ATOM 282 C ARG 37 28.660 32.551 17.915 1.00 0.00 ATOM 283 N GLU 38 28.594 33.614 17.119 1.00 0.00 ATOM 284 CA GLU 38 27.440 34.494 17.135 1.00 0.00 ATOM 285 CB GLU 38 27.645 35.664 16.170 1.00 0.00 ATOM 286 CG GLU 38 28.687 36.676 16.622 1.00 0.00 ATOM 287 CD GLU 38 28.925 37.723 15.568 1.00 0.00 ATOM 288 OE1 GLU 38 28.359 37.610 14.508 1.00 0.00 ATOM 289 OE2 GLU 38 29.584 38.693 15.861 1.00 0.00 ATOM 290 O GLU 38 25.153 33.831 17.416 1.00 0.00 ATOM 291 C GLU 38 26.195 33.695 16.773 1.00 0.00 ATOM 292 N GLU 39 26.303 32.861 15.744 1.00 0.00 ATOM 293 CA GLU 39 25.175 32.044 15.312 1.00 0.00 ATOM 294 CB GLU 39 25.515 31.332 13.998 1.00 0.00 ATOM 295 CG GLU 39 25.494 32.240 12.773 1.00 0.00 ATOM 296 CD GLU 39 26.195 31.630 11.574 1.00 0.00 ATOM 297 OE1 GLU 39 26.169 32.254 10.490 1.00 0.00 ATOM 298 OE2 GLU 39 26.780 30.534 11.716 1.00 0.00 ATOM 299 O GLU 39 23.648 30.784 16.670 1.00 0.00 ATOM 300 C GLU 39 24.823 31.011 16.377 1.00 0.00 ATOM 301 N ALA 40 25.854 30.409 16.963 1.00 0.00 ATOM 302 CA ALA 40 25.685 29.454 18.045 1.00 0.00 ATOM 303 CB ALA 40 27.040 28.962 18.532 1.00 0.00 ATOM 304 O ALA 40 24.054 29.538 19.802 1.00 0.00 ATOM 305 C ALA 40 24.977 30.113 19.224 1.00 0.00 ATOM 306 N GLU 41 25.409 31.319 19.577 1.00 0.00 ATOM 307 CA GLU 41 24.802 32.040 20.686 1.00 0.00 ATOM 308 CB GLU 41 25.612 33.297 21.015 1.00 0.00 ATOM 309 CG GLU 41 25.093 34.083 22.211 1.00 0.00 ATOM 310 CD GLU 41 25.978 35.260 22.515 1.00 0.00 ATOM 311 OE1 GLU 41 26.956 35.436 21.830 1.00 0.00 ATOM 312 OE2 GLU 41 25.615 36.047 23.359 1.00 0.00 ATOM 313 O GLU 41 22.494 32.382 21.233 1.00 0.00 ATOM 314 C GLU 41 23.361 32.405 20.359 1.00 0.00 ATOM 315 N SER 42 23.105 32.742 19.099 1.00 0.00 ATOM 316 CA SER 42 21.759 33.107 18.672 1.00 0.00 ATOM 317 CB SER 42 21.773 33.551 17.223 1.00 0.00 ATOM 318 OG SER 42 22.488 34.744 17.045 1.00 0.00 ATOM 319 O SER 42 19.713 32.047 19.417 1.00 0.00 ATOM 320 C SER 42 20.826 31.913 18.884 1.00 0.00 ATOM 321 N PHE 43 21.262 30.764 18.469 1.00 0.00 ATOM 322 CA PHE 43 20.462 29.547 18.653 1.00 0.00 ATOM 323 CB PHE 43 21.023 28.405 17.804 1.00 0.00 ATOM 324 CG PHE 43 20.174 27.166 17.818 1.00 0.00 ATOM 325 CD1 PHE 43 18.820 27.239 18.109 1.00 0.00 ATOM 326 CD2 PHE 43 20.728 25.925 17.542 1.00 0.00 ATOM 327 CE1 PHE 43 18.039 26.099 18.123 1.00 0.00 ATOM 328 CE2 PHE 43 19.949 24.784 17.554 1.00 0.00 ATOM 329 CZ PHE 43 18.603 24.872 17.845 1.00 0.00 ATOM 330 O PHE 43 19.370 28.766 20.628 1.00 0.00 ATOM 331 C PHE 43 20.419 29.142 20.119 1.00 0.00 ATOM 332 N MET 44 21.569 29.206 20.778 1.00 0.00 ATOM 333 CA MET 44 21.659 28.821 22.187 1.00 0.00 ATOM 334 CB MET 44 23.103 28.925 22.672 1.00 0.00 ATOM 335 CG MET 44 23.300 28.592 24.144 1.00 0.00 ATOM 336 SD MET 44 22.985 30.001 25.224 1.00 0.00 ATOM 337 CE MET 44 24.422 31.014 24.885 1.00 0.00 ATOM 338 O MET 44 20.236 29.200 24.092 1.00 0.00 ATOM 339 C MET 44 20.756 29.671 23.070 1.00 0.00 ATOM 340 N THR 45 20.600 30.932 22.698 1.00 0.00 ATOM 341 CA THR 45 19.717 31.848 23.411 1.00 0.00 ATOM 342 CB THR 45 19.757 33.269 22.818 1.00 0.00 ATOM 343 CG2 THR 45 18.779 34.178 23.547 1.00 0.00 ATOM 344 OG1 THR 45 21.078 33.809 22.952 1.00 0.00 ATOM 345 O THR 45 17.521 31.416 24.268 1.00 0.00 ATOM 346 C THR 45 18.295 31.310 23.315 1.00 0.00 ATOM 347 N LYS 46 17.994 30.617 22.220 1.00 0.00 ATOM 348 CA LYS 46 16.677 30.061 22.029 1.00 0.00 ATOM 349 CB LYS 46 16.457 29.697 20.560 1.00 0.00 ATOM 350 CG LYS 46 16.349 30.893 19.624 1.00 0.00 ATOM 351 CD LYS 46 16.117 30.453 18.187 1.00 0.00 ATOM 352 CE LYS 46 16.018 31.648 17.250 1.00 0.00 ATOM 353 NZ LYS 46 15.804 31.231 15.838 1.00 0.00 ATOM 354 O LYS 46 15.449 28.613 23.494 1.00 0.00 ATOM 355 C LYS 46 16.523 28.843 22.935 1.00 0.00 ATOM 356 N LEU 47 17.617 28.116 23.153 1.00 0.00 ATOM 357 CA LEU 47 17.573 26.948 24.027 1.00 0.00 ATOM 358 CB LEU 47 18.855 26.120 23.869 1.00 0.00 ATOM 359 CG LEU 47 18.832 25.092 22.730 1.00 0.00 ATOM 360 CD1 LEU 47 17.736 25.442 21.733 1.00 0.00 ATOM 361 CD2 LEU 47 20.191 25.058 22.048 1.00 0.00 ATOM 362 O LEU 47 16.589 26.871 26.213 1.00 0.00 ATOM 363 C LEU 47 17.380 27.434 25.458 1.00 0.00 ATOM 364 N LYS 48 18.101 28.491 25.817 1.00 0.00 ATOM 365 CA LYS 48 17.939 29.113 27.128 1.00 0.00 ATOM 366 CB LYS 48 18.937 30.259 27.305 1.00 0.00 ATOM 367 CG LYS 48 18.878 30.940 28.666 1.00 0.00 ATOM 368 CD LYS 48 19.965 31.995 28.804 1.00 0.00 ATOM 369 CE LYS 48 19.714 33.175 27.876 1.00 0.00 ATOM 370 NZ LYS 48 20.766 34.219 28.008 1.00 0.00 ATOM 371 O LYS 48 15.882 29.422 28.325 1.00 0.00 ATOM 372 C LYS 48 16.503 29.605 27.278 1.00 0.00 ATOM 373 N GLU 49 15.978 30.230 26.228 1.00 0.00 ATOM 374 CA GLU 49 14.608 30.744 26.258 1.00 0.00 ATOM 375 CB GLU 49 14.306 31.539 24.986 1.00 0.00 ATOM 376 CG GLU 49 12.919 32.165 24.949 1.00 0.00 ATOM 377 CD GLU 49 12.714 32.966 23.694 1.00 0.00 ATOM 378 OE1 GLU 49 13.622 33.036 22.901 1.00 0.00 ATOM 379 OE2 GLU 49 11.615 33.416 23.474 1.00 0.00 ATOM 380 O GLU 49 12.634 29.716 27.211 1.00 0.00 ATOM 381 C GLU 49 13.575 29.595 26.424 1.00 0.00 ATOM 382 N LEU 50 13.764 28.505 25.687 1.00 0.00 ATOM 383 CA LEU 50 12.853 27.369 25.771 1.00 0.00 ATOM 384 CB LEU 50 13.256 26.291 24.757 1.00 0.00 ATOM 385 CG LEU 50 12.368 25.041 24.747 1.00 0.00 ATOM 386 CD1 LEU 50 10.940 25.418 24.378 1.00 0.00 ATOM 387 CD2 LEU 50 12.929 24.026 23.762 1.00 0.00 ATOM 388 O LEU 50 11.782 26.558 27.767 1.00 0.00 ATOM 389 C LEU 50 12.840 26.807 27.184 1.00 0.00 ATOM 390 N ALA 51 14.025 26.660 27.792 1.00 0.00 ATOM 391 CA ALA 51 14.134 26.199 29.166 1.00 0.00 ATOM 392 CB ALA 51 15.592 26.150 29.596 1.00 0.00 ATOM 393 O ALA 51 12.611 26.705 30.949 1.00 0.00 ATOM 394 C ALA 51 13.390 27.144 30.103 1.00 0.00 ATOM 395 N ALA 52 13.631 28.443 29.951 1.00 0.00 ATOM 396 CA ALA 52 12.970 29.447 30.796 1.00 0.00 ATOM 397 CB ALA 52 13.327 30.853 30.339 1.00 0.00 ATOM 398 O ALA 52 10.739 29.282 31.664 1.00 0.00 ATOM 399 C ALA 52 11.458 29.299 30.664 1.00 0.00 ATOM 400 N ALA 53 10.977 29.193 29.429 1.00 0.00 ATOM 401 CA ALA 53 9.543 29.044 29.183 1.00 0.00 ATOM 402 CB ALA 53 9.254 28.920 27.694 1.00 0.00 ATOM 403 O ALA 53 7.961 27.876 30.590 1.00 0.00 ATOM 404 C ALA 53 8.997 27.799 29.929 1.00 0.00 ATOM 405 N ALA 54 9.697 26.674 29.814 1.00 0.00 ATOM 406 CA ALA 54 9.270 25.447 30.478 1.00 0.00 ATOM 407 CB ALA 54 10.026 24.246 29.863 1.00 0.00 ATOM 408 O ALA 54 8.485 25.037 32.709 1.00 0.00 ATOM 409 C ALA 54 9.338 25.571 31.998 1.00 0.00 ATOM 410 N SER 55 10.372 26.283 32.512 1.00 0.00 ATOM 411 CA SER 55 10.523 26.467 33.953 1.00 0.00 ATOM 412 CB SER 55 11.805 27.220 34.251 1.00 0.00 ATOM 413 OG SER 55 11.880 28.430 33.550 1.00 0.00 ATOM 414 O SER 55 8.739 26.852 35.518 1.00 0.00 ATOM 415 C SER 55 9.290 27.209 34.480 1.00 0.00 ATOM 416 N SER 56 8.855 28.226 33.757 1.00 0.00 ATOM 417 CA SER 56 7.678 28.993 34.153 1.00 0.00 ATOM 418 CB SER 56 7.513 30.199 33.250 1.00 0.00 ATOM 419 OG SER 56 8.561 31.117 33.398 1.00 0.00 ATOM 420 O SER 56 5.539 28.311 34.988 1.00 0.00 ATOM 421 C SER 56 6.416 28.146 34.127 1.00 0.00 ATOM 422 N ALA 57 6.330 27.236 33.160 1.00 0.00 ATOM 423 CA ALA 57 5.134 26.396 32.976 1.00 0.00 ATOM 424 CB ALA 57 5.196 25.668 31.641 1.00 0.00 ATOM 425 O ALA 57 4.011 25.331 34.840 1.00 0.00 ATOM 426 C ALA 57 5.003 25.350 34.091 1.00 0.00 ATOM 427 N ASP 58 6.041 24.540 34.265 1.00 0.00 ATOM 428 CA ASP 58 5.958 23.370 35.162 1.00 0.00 ATOM 429 CB ASP 58 5.409 22.167 34.392 1.00 0.00 ATOM 430 CG ASP 58 6.327 21.728 33.267 1.00 0.00 ATOM 431 OD1 ASP 58 7.502 22.153 33.259 1.00 0.00 ATOM 432 OD2 ASP 58 5.870 20.959 32.395 1.00 0.00 ATOM 433 O ASP 58 8.105 23.895 36.045 1.00 0.00 ATOM 434 C ASP 58 7.170 23.078 36.039 1.00 0.00 ATOM 435 N GLU 59 7.382 21.754 36.997 1.00 0.00 ATOM 436 CA GLU 59 8.523 21.474 37.885 1.00 0.00 ATOM 437 CB GLU 59 8.299 20.167 38.649 1.00 0.00 ATOM 438 CG GLU 59 9.402 19.822 39.640 1.00 0.00 ATOM 439 CD GLU 59 9.080 18.564 40.399 1.00 0.00 ATOM 440 OE1 GLU 59 8.044 17.993 40.153 1.00 0.00 ATOM 441 OE2 GLU 59 9.919 18.110 41.140 1.00 0.00 ATOM 442 O GLU 59 9.803 20.923 35.942 1.00 0.00 ATOM 443 C GLU 59 9.800 21.411 37.071 1.00 0.00 ATOM 444 N GLY 60 10.892 21.906 37.645 1.00 0.00 ATOM 445 CA GLY 60 12.178 21.897 36.958 1.00 0.00 ATOM 446 O GLY 60 13.617 23.236 35.609 1.00 0.00 ATOM 447 C GLY 60 12.525 23.138 36.163 1.00 0.00 ATOM 448 N ALA 61 11.620 24.100 36.083 1.00 0.00 ATOM 449 CA ALA 61 11.875 25.314 35.322 1.00 0.00 ATOM 450 CB ALA 61 10.830 25.440 34.186 1.00 0.00 ATOM 451 O ALA 61 11.511 26.712 37.243 1.00 0.00 ATOM 452 C ALA 61 12.213 26.476 36.258 1.00 0.00 ATOM 453 N SER 62 13.286 27.197 35.948 1.00 0.00 ATOM 454 CA SER 62 13.699 28.328 36.769 1.00 0.00 ATOM 455 CB SER 62 14.371 27.836 38.036 1.00 0.00 ATOM 456 OG SER 62 14.782 28.894 38.859 1.00 0.00 ATOM 457 O SER 62 15.188 28.793 34.942 1.00 0.00 ATOM 458 C SER 62 14.625 29.221 35.952 1.00 0.00 ATOM 459 N VAL 63 16.193 27.299 36.030 1.00 0.00 ATOM 460 CA VAL 63 17.142 26.493 35.281 1.00 0.00 ATOM 461 CB VAL 63 16.776 26.432 33.786 1.00 0.00 ATOM 462 CG1 VAL 63 17.904 25.794 32.987 1.00 0.00 ATOM 463 CG2 VAL 63 15.481 25.660 33.585 1.00 0.00 ATOM 464 O VAL 63 18.765 28.269 35.432 1.00 0.00 ATOM 465 C VAL 63 18.562 27.052 35.437 1.00 0.00 ATOM 466 N ALA 64 19.529 26.160 35.606 1.00 0.00 ATOM 467 CA ALA 64 20.933 26.547 35.652 1.00 0.00 ATOM 468 CB ALA 64 21.583 26.027 36.925 1.00 0.00 ATOM 469 O ALA 64 21.399 24.787 34.089 1.00 0.00 ATOM 470 C ALA 64 21.598 25.959 34.413 1.00 0.00 ATOM 471 N TYR 65 22.389 26.773 33.720 1.00 0.00 ATOM 472 CA TYR 65 23.067 26.317 32.535 1.00 0.00 ATOM 473 CB TYR 65 22.296 26.863 31.332 1.00 0.00 ATOM 474 CG TYR 65 22.300 28.371 31.234 1.00 0.00 ATOM 475 CD1 TYR 65 23.275 29.034 30.499 1.00 0.00 ATOM 476 CD2 TYR 65 21.328 29.128 31.877 1.00 0.00 ATOM 477 CE1 TYR 65 23.285 30.412 30.405 1.00 0.00 ATOM 478 CE2 TYR 65 21.324 30.508 31.793 1.00 0.00 ATOM 479 CZ TYR 65 22.314 31.148 31.050 1.00 0.00 ATOM 480 OH TYR 65 22.323 32.520 30.957 1.00 0.00 ATOM 481 O TYR 65 24.920 27.766 33.112 1.00 0.00 ATOM 482 C TYR 65 24.508 26.779 32.483 1.00 0.00 ATOM 483 N LYS 66 25.284 26.035 31.688 1.00 0.00 ATOM 484 CA LYS 66 26.675 26.361 31.387 1.00 0.00 ATOM 485 CB LYS 66 27.620 25.446 32.166 1.00 0.00 ATOM 486 CG LYS 66 27.442 23.962 31.875 1.00 0.00 ATOM 487 CD LYS 66 28.418 23.119 32.682 1.00 0.00 ATOM 488 CE LYS 66 28.241 21.635 32.391 1.00 0.00 ATOM 489 NZ LYS 66 29.218 20.801 33.141 1.00 0.00 ATOM 490 O LYS 66 26.192 25.520 29.192 1.00 0.00 ATOM 491 C LYS 66 26.911 26.242 29.885 1.00 0.00 ATOM 492 N ILE 67 27.919 26.950 29.384 1.00 0.00 ATOM 493 CA ILE 67 28.228 26.906 27.981 1.00 0.00 ATOM 494 CB ILE 67 27.777 28.191 27.263 1.00 0.00 ATOM 495 CG1 ILE 67 28.475 29.412 27.867 1.00 0.00 ATOM 496 CG2 ILE 67 26.266 28.343 27.345 1.00 0.00 ATOM 497 CD1 ILE 67 28.088 30.720 27.214 1.00 0.00 ATOM 498 O ILE 67 30.532 27.103 28.581 1.00 0.00 ATOM 499 C ILE 67 29.709 26.705 27.756 1.00 0.00 ATOM 500 N LYS 68 30.055 26.085 26.632 1.00 0.00 ATOM 501 CA LYS 68 31.455 25.838 26.306 1.00 0.00 ATOM 502 CB LYS 68 31.568 24.964 25.057 1.00 0.00 ATOM 503 CG LYS 68 32.948 24.359 24.834 1.00 0.00 ATOM 504 CD LYS 68 32.902 23.236 23.810 1.00 0.00 ATOM 505 CE LYS 68 34.284 22.643 23.575 1.00 0.00 ATOM 506 NZ LYS 68 34.258 21.559 22.556 1.00 0.00 ATOM 507 O LYS 68 31.490 28.230 26.122 1.00 0.00 ATOM 508 C LYS 68 32.144 27.186 26.116 1.00 0.00 ATOM 509 N ASP 69 33.462 27.160 25.946 1.00 0.00 ATOM 510 CA ASP 69 34.220 28.388 25.753 1.00 0.00 ATOM 511 CB ASP 69 35.719 28.088 25.689 1.00 0.00 ATOM 512 CG ASP 69 36.605 29.324 25.622 1.00 0.00 ATOM 513 OD1 ASP 69 36.077 30.406 25.524 1.00 0.00 ATOM 514 OD2 ASP 69 37.789 29.194 25.827 1.00 0.00 ATOM 515 O ASP 69 33.835 28.528 23.389 1.00 0.00 ATOM 516 C ASP 69 33.751 29.088 24.482 1.00 0.00 ATOM 517 N LEU 70 33.256 30.314 24.628 1.00 0.00 ATOM 518 CA LEU 70 32.785 31.071 23.487 1.00 0.00 ATOM 519 CB LEU 70 31.707 32.071 23.923 1.00 0.00 ATOM 520 CG LEU 70 30.267 31.541 23.876 1.00 0.00 ATOM 521 CD1 LEU 70 30.207 30.143 24.477 1.00 0.00 ATOM 522 CD2 LEU 70 29.351 32.492 24.629 1.00 0.00 ATOM 523 O LEU 70 33.818 32.011 21.536 1.00 0.00 ATOM 524 C LEU 70 33.890 31.822 22.751 1.00 0.00 ATOM 525 N GLU 71 34.911 32.247 23.488 1.00 0.00 ATOM 526 CA GLU 71 36.000 32.959 22.892 1.00 0.00 ATOM 527 CB GLU 71 37.001 33.400 23.962 1.00 0.00 ATOM 528 CG GLU 71 38.147 34.253 23.437 1.00 0.00 ATOM 529 CD GLU 71 37.642 35.524 22.813 1.00 0.00 ATOM 530 OE1 GLU 71 36.911 36.232 23.463 1.00 0.00 ATOM 531 OE2 GLU 71 38.075 35.844 21.731 1.00 0.00 ATOM 532 O GLU 71 37.221 31.021 22.171 1.00 0.00 ATOM 533 C GLU 71 36.671 32.073 21.843 1.00 0.00 ATOM 534 N GLY 72 36.623 32.500 20.585 1.00 0.00 ATOM 535 CA GLY 72 37.233 31.734 19.504 1.00 0.00 ATOM 536 O GLY 72 37.018 29.735 18.200 1.00 0.00 ATOM 537 C GLY 72 36.514 30.477 19.050 1.00 0.00 ATOM 538 N GLN 73 35.366 30.173 19.641 1.00 0.00 ATOM 539 CA GLN 73 34.688 28.933 19.304 1.00 0.00 ATOM 540 CB GLN 73 34.574 28.084 20.575 1.00 0.00 ATOM 541 CG GLN 73 35.882 27.822 21.306 1.00 0.00 ATOM 542 CD GLN 73 36.770 26.874 20.531 1.00 0.00 ATOM 543 OE1 GLN 73 36.313 25.832 20.077 1.00 0.00 ATOM 544 NE2 GLN 73 38.038 27.222 20.381 1.00 0.00 ATOM 545 O GLN 73 32.740 30.218 18.728 1.00 0.00 ATOM 546 C GLN 73 33.441 29.222 18.494 1.00 0.00 ATOM 547 N VAL 74 33.211 28.404 17.477 1.00 0.00 ATOM 548 CA VAL 74 31.939 28.414 16.759 1.00 0.00 ATOM 549 CB VAL 74 31.753 28.271 15.463 1.00 0.00 ATOM 550 CG1 VAL 74 32.818 27.479 14.687 1.00 0.00 ATOM 551 CG2 VAL 74 30.359 27.708 15.184 1.00 0.00 ATOM 552 O VAL 74 31.031 26.522 17.949 1.00 0.00 ATOM 553 C VAL 74 30.881 27.701 17.600 1.00 0.00 ATOM 554 N GLU 75 31.585 25.485 17.398 1.00 0.00 ATOM 555 CA GLU 75 30.853 24.464 18.113 1.00 0.00 ATOM 556 CB GLU 75 31.547 23.109 17.972 1.00 0.00 ATOM 557 CG GLU 75 30.834 21.960 18.672 1.00 0.00 ATOM 558 CD GLU 75 31.554 20.658 18.457 1.00 0.00 ATOM 559 OE1 GLU 75 32.554 20.658 17.781 1.00 0.00 ATOM 560 OE2 GLU 75 31.169 19.684 19.059 1.00 0.00 ATOM 561 O GLU 75 31.657 25.353 20.192 1.00 0.00 ATOM 562 C GLU 75 30.714 24.846 19.583 1.00 0.00 ATOM 563 N LEU 76 29.538 24.602 20.152 1.00 0.00 ATOM 564 CA LEU 76 29.304 24.920 21.531 1.00 0.00 ATOM 565 CB LEU 76 28.656 26.305 21.653 1.00 0.00 ATOM 566 CG LEU 76 29.539 27.480 21.216 1.00 0.00 ATOM 567 CD1 LEU 76 28.765 28.786 21.329 1.00 0.00 ATOM 568 CD2 LEU 76 30.794 27.521 22.076 1.00 0.00 ATOM 569 O LEU 76 27.498 23.383 21.637 1.00 0.00 ATOM 570 C LEU 76 28.452 23.905 22.215 1.00 0.00 ATOM 571 N ASP 77 28.786 23.610 23.467 1.00 0.00 ATOM 572 CA ASP 77 28.027 22.635 24.242 1.00 0.00 ATOM 573 CB ASP 77 28.931 21.484 24.689 1.00 0.00 ATOM 574 CG ASP 77 29.518 20.665 23.548 1.00 0.00 ATOM 575 OD1 ASP 77 29.089 20.843 22.432 1.00 0.00 ATOM 576 OD2 ASP 77 30.492 19.986 23.769 1.00 0.00 ATOM 577 O ASP 77 28.157 24.022 26.201 1.00 0.00 ATOM 578 C ASP 77 27.428 23.414 25.414 1.00 0.00 ATOM 579 N ALA 78 26.112 23.476 25.452 1.00 0.00 ATOM 580 CA ALA 78 25.443 24.219 26.518 1.00 0.00 ATOM 581 CB ALA 78 24.607 25.366 25.971 1.00 0.00 ATOM 582 O ALA 78 23.684 22.607 26.642 1.00 0.00 ATOM 583 C ALA 78 24.548 23.244 27.247 1.00 0.00 ATOM 584 N ALA 79 24.748 23.123 28.556 1.00 0.00 ATOM 585 CA ALA 79 23.942 22.215 29.363 1.00 0.00 ATOM 586 CB ALA 79 24.812 21.260 30.165 1.00 0.00 ATOM 587 O ALA 79 23.483 23.720 31.130 1.00 0.00 ATOM 588 C ALA 79 23.045 22.903 30.319 1.00 0.00 ATOM 589 N PHE 80 21.757 22.583 30.242 1.00 0.00 ATOM 590 CA PHE 80 20.773 23.191 31.130 1.00 0.00 ATOM 591 CB PHE 80 19.551 23.655 30.336 1.00 0.00 ATOM 592 CG PHE 80 19.871 24.651 29.258 1.00 0.00 ATOM 593 CD1 PHE 80 20.161 24.229 27.968 1.00 0.00 ATOM 594 CD2 PHE 80 19.885 26.010 29.530 1.00 0.00 ATOM 595 CE1 PHE 80 20.457 25.144 26.975 1.00 0.00 ATOM 596 CE2 PHE 80 20.178 26.927 28.539 1.00 0.00 ATOM 597 CZ PHE 80 20.465 26.492 27.260 1.00 0.00 ATOM 598 O PHE 80 20.025 21.034 31.835 1.00 0.00 ATOM 599 C PHE 80 20.420 22.149 32.179 1.00 0.00 ATOM 600 N THR 81 20.592 22.485 33.445 1.00 0.00 ATOM 601 CA THR 81 20.162 21.595 34.505 1.00 0.00 ATOM 602 CB THR 81 21.239 21.454 35.596 1.00 0.00 ATOM 603 CG2 THR 81 21.308 22.715 36.445 1.00 0.00 ATOM 604 OG1 THR 81 20.930 20.334 36.435 1.00 0.00 ATOM 605 O THR 81 18.735 23.345 35.311 1.00 0.00 ATOM 606 C THR 81 18.876 22.139 35.093 1.00 0.00 ATOM 607 N PHE 82 17.951 21.246 35.351 1.00 0.00 ATOM 608 CA PHE 82 16.630 21.625 35.810 1.00 0.00 ATOM 609 CB PHE 82 15.555 20.994 34.924 1.00 0.00 ATOM 610 CG PHE 82 15.758 21.239 33.456 1.00 0.00 ATOM 611 CD1 PHE 82 16.603 20.429 32.713 1.00 0.00 ATOM 612 CD2 PHE 82 15.106 22.282 32.815 1.00 0.00 ATOM 613 CE1 PHE 82 16.791 20.654 31.362 1.00 0.00 ATOM 614 CE2 PHE 82 15.290 22.509 31.465 1.00 0.00 ATOM 615 CZ PHE 82 16.135 21.693 30.738 1.00 0.00 ATOM 616 O PHE 82 17.425 20.701 37.877 1.00 0.00 ATOM 617 C PHE 82 16.477 21.195 37.266 1.00 0.00 ATOM 618 N SER 83 15.283 21.384 37.818 1.00 0.00 ATOM 619 CA SER 83 15.034 21.012 39.180 1.00 0.00 ATOM 620 CB SER 83 13.909 21.852 39.753 1.00 0.00 ATOM 621 OG SER 83 13.631 21.520 41.085 1.00 0.00 ATOM 622 O SER 83 14.967 18.947 40.370 1.00 0.00 ATOM 623 C SER 83 14.701 19.552 39.330 1.00 0.00 ATOM 624 N CYS 84 14.116 18.971 38.288 1.00 0.00 ATOM 625 CA CYS 84 13.749 17.561 38.316 1.00 0.00 ATOM 626 CB CYS 84 12.225 17.381 38.325 1.00 0.00 ATOM 627 SG CYS 84 11.589 15.695 38.454 1.00 0.00 ATOM 628 O CYS 84 14.052 17.630 35.937 1.00 0.00 ATOM 629 C CYS 84 14.090 16.948 36.961 1.00 0.00 ATOM 630 N GLN 85 14.422 15.661 36.957 1.00 0.00 ATOM 631 CA GLN 85 14.762 14.977 35.723 1.00 0.00 ATOM 632 CB GLN 85 15.158 13.529 36.020 1.00 0.00 ATOM 633 CG GLN 85 16.455 13.387 36.803 1.00 0.00 ATOM 634 CD GLN 85 16.802 11.942 37.100 1.00 0.00 ATOM 635 OE1 GLN 85 16.088 11.027 36.692 1.00 0.00 ATOM 636 NE2 GLN 85 17.902 11.734 37.814 1.00 0.00 ATOM 637 O GLN 85 13.820 14.932 33.517 1.00 0.00 ATOM 638 C GLN 85 13.607 14.995 34.729 1.00 0.00 ATOM 639 N ALA 86 12.383 15.081 35.241 1.00 0.00 ATOM 640 CA ALA 86 11.212 15.110 34.385 1.00 0.00 ATOM 641 CB ALA 86 9.956 15.168 35.241 1.00 0.00 ATOM 642 O ALA 86 10.889 16.302 32.328 1.00 0.00 ATOM 643 C ALA 86 11.256 16.352 33.503 1.00 0.00 ATOM 644 N GLU 87 11.707 17.467 34.069 1.00 0.00 ATOM 645 CA GLU 87 11.797 18.718 33.318 1.00 0.00 ATOM 646 CB GLU 87 12.231 19.863 34.235 1.00 0.00 ATOM 647 CG GLU 87 12.296 21.223 33.554 1.00 0.00 ATOM 648 CD GLU 87 10.971 21.595 32.948 1.00 0.00 ATOM 649 OE1 GLU 87 10.005 20.922 33.220 1.00 0.00 ATOM 650 OE2 GLU 87 10.900 22.615 32.303 1.00 0.00 ATOM 651 O GLU 87 12.589 19.076 31.082 1.00 0.00 ATOM 652 C GLU 87 12.775 18.521 32.167 1.00 0.00 ATOM 653 N MET 88 13.816 17.729 32.400 1.00 0.00 ATOM 654 CA MET 88 14.815 17.468 31.370 1.00 0.00 ATOM 655 CB MET 88 15.981 16.674 31.954 1.00 0.00 ATOM 656 CG MET 88 17.086 16.352 30.958 1.00 0.00 ATOM 657 SD MET 88 18.249 15.123 31.583 1.00 0.00 ATOM 658 CE MET 88 17.250 13.640 31.501 1.00 0.00 ATOM 659 O MET 88 14.415 17.064 29.056 1.00 0.00 ATOM 660 C MET 88 14.190 16.730 30.220 1.00 0.00 ATOM 661 N ILE 89 13.394 15.713 30.537 1.00 0.00 ATOM 662 CA ILE 89 12.729 14.924 29.507 1.00 0.00 ATOM 663 CB ILE 89 11.900 13.780 30.118 1.00 0.00 ATOM 664 CG1 ILE 89 12.820 12.739 30.762 1.00 0.00 ATOM 665 CG2 ILE 89 11.021 13.134 29.058 1.00 0.00 ATOM 666 CD1 ILE 89 12.093 11.723 31.613 1.00 0.00 ATOM 667 O ILE 89 11.761 15.703 27.447 1.00 0.00 ATOM 668 C ILE 89 11.829 15.840 28.669 1.00 0.00 ATOM 669 N ILE 90 11.142 16.767 29.330 1.00 0.00 ATOM 670 CA ILE 90 10.258 17.693 28.632 1.00 0.00 ATOM 671 CB ILE 90 9.546 18.617 29.638 1.00 0.00 ATOM 672 CG1 ILE 90 8.566 17.816 30.497 1.00 0.00 ATOM 673 CG2 ILE 90 8.771 19.702 28.908 1.00 0.00 ATOM 674 CD1 ILE 90 8.027 18.583 31.684 1.00 0.00 ATOM 675 O ILE 90 10.642 18.747 26.502 1.00 0.00 ATOM 676 C ILE 90 11.037 18.577 27.659 1.00 0.00 ATOM 677 N PHE 91 12.076 19.139 28.181 1.00 0.00 ATOM 678 CA PHE 91 12.927 20.027 27.396 1.00 0.00 ATOM 679 CB PHE 91 14.081 20.555 28.249 1.00 0.00 ATOM 680 CG PHE 91 15.011 21.474 27.508 1.00 0.00 ATOM 681 CD1 PHE 91 14.670 22.796 27.288 1.00 0.00 ATOM 682 CD2 PHE 91 16.227 21.016 27.033 1.00 0.00 ATOM 683 CE1 PHE 91 15.524 23.642 26.608 1.00 0.00 ATOM 684 CE2 PHE 91 17.082 21.861 26.351 1.00 0.00 ATOM 685 CZ PHE 91 16.736 23.170 26.138 1.00 0.00 ATOM 686 O PHE 91 13.545 19.784 25.091 1.00 0.00 ATOM 687 C PHE 91 13.510 19.268 26.209 1.00 0.00 ATOM 688 N GLU 92 13.903 18.019 26.438 1.00 0.00 ATOM 689 CA GLU 92 14.472 17.197 25.374 1.00 0.00 ATOM 690 CB GLU 92 15.047 15.900 25.948 1.00 0.00 ATOM 691 CG GLU 92 16.398 16.059 26.633 1.00 0.00 ATOM 692 CD GLU 92 16.838 14.774 27.277 1.00 0.00 ATOM 693 OE1 GLU 92 16.087 13.830 27.249 1.00 0.00 ATOM 694 OE2 GLU 92 17.968 14.702 27.697 1.00 0.00 ATOM 695 O GLU 92 13.666 16.995 23.124 1.00 0.00 ATOM 696 C GLU 92 13.406 16.901 24.324 1.00 0.00 ATOM 697 N LEU 93 12.185 16.637 24.777 1.00 0.00 ATOM 698 CA LEU 93 11.092 16.344 23.865 1.00 0.00 ATOM 699 CB LEU 93 9.870 15.842 24.645 1.00 0.00 ATOM 700 CG LEU 93 10.027 14.455 25.282 1.00 0.00 ATOM 701 CD1 LEU 93 8.830 14.152 26.173 1.00 0.00 ATOM 702 CD2 LEU 93 10.165 13.407 24.188 1.00 0.00 ATOM 703 O LEU 93 10.462 17.445 21.826 1.00 0.00 ATOM 704 C LEU 93 10.714 17.564 23.026 1.00 0.00 ATOM 705 N SER 94 10.666 18.730 23.661 1.00 0.00 ATOM 706 CA SER 94 10.319 19.960 22.959 1.00 0.00 ATOM 707 CB SER 94 10.140 21.109 23.953 1.00 0.00 ATOM 708 OG SER 94 9.026 20.883 24.799 1.00 0.00 ATOM 709 O SER 94 11.107 20.863 20.881 1.00 0.00 ATOM 710 C SER 94 11.404 20.379 21.973 1.00 0.00 ATOM 711 N LEU 95 12.662 20.204 22.365 1.00 0.00 ATOM 712 CA LEU 95 13.781 20.567 21.503 1.00 0.00 ATOM 713 CB LEU 95 15.104 20.433 22.268 1.00 0.00 ATOM 714 CG LEU 95 16.296 21.168 21.641 1.00 0.00 ATOM 715 CD1 LEU 95 15.933 22.622 21.375 1.00 0.00 ATOM 716 CD2 LEU 95 17.497 21.072 22.571 1.00 0.00 ATOM 717 O LEU 95 14.235 20.166 19.193 1.00 0.00 ATOM 718 C LEU 95 13.806 19.708 20.243 1.00 0.00 ATOM 719 N ARG 96 13.239 18.510 20.322 1.00 0.00 ATOM 720 CA ARG 96 13.139 17.639 19.172 1.00 0.00 ATOM 721 CB ARG 96 12.501 16.302 19.519 1.00 0.00 ATOM 722 CG ARG 96 13.365 15.382 20.367 1.00 0.00 ATOM 723 CD ARG 96 12.713 14.099 20.738 1.00 0.00 ATOM 724 NE ARG 96 13.519 13.238 21.588 1.00 0.00 ATOM 725 CZ ARG 96 13.100 12.067 22.107 1.00 0.00 ATOM 726 NH1 ARG 96 11.878 11.632 21.896 1.00 0.00 ATOM 727 NH2 ARG 96 13.945 11.377 22.852 1.00 0.00 ATOM 728 O ARG 96 12.872 18.410 16.892 1.00 0.00 ATOM 729 C ARG 96 12.403 18.351 18.036 1.00 0.00 ATOM 730 N SER 97 11.252 18.920 18.340 1.00 0.00 ATOM 731 CA SER 97 10.489 19.629 17.322 1.00 0.00 ATOM 732 CB SER 97 9.051 19.799 17.771 1.00 0.00 ATOM 733 OG SER 97 8.942 20.650 18.879 1.00 0.00 ATOM 734 O SER 97 10.696 21.602 15.971 1.00 0.00 ATOM 735 C SER 97 11.069 20.995 16.973 1.00 0.00 ATOM 736 N LEU 98 11.995 21.467 17.793 1.00 0.00 ATOM 737 CA LEU 98 12.597 22.766 17.595 1.00 0.00 ATOM 738 CB LEU 98 12.849 23.445 18.947 1.00 0.00 ATOM 739 CG LEU 98 13.468 24.846 18.868 1.00 0.00 ATOM 740 CD1 LEU 98 12.525 25.795 18.140 1.00 0.00 ATOM 741 CD2 LEU 98 13.763 25.351 20.273 1.00 0.00 ATOM 742 O LEU 98 14.151 23.426 15.883 1.00 0.00 ATOM 743 C LEU 98 13.900 22.652 16.805 1.00 0.00 ATOM 744 N ALA 99 14.673 21.619 17.097 1.00 0.00 ATOM 745 CA ALA 99 16.012 21.475 16.535 1.00 0.00 ATOM 746 CB ALA 99 16.929 20.771 17.523 1.00 0.00 ATOM 747 O ALA 99 17.054 20.178 14.809 1.00 0.00 ATOM 748 C ALA 99 16.013 20.663 15.250 1.00 0.00 TER END