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 5 Thu Jun 26 12:15:37 2008 MODEL 5 PARENT 2jz5_A REMARK 7 REMARK 7 ALLPARENTS 2jz5_A ATOM 1 N MET 1 25.362 21.685 10.139 1.00 0.00 ATOM 2 CA MET 1 26.207 21.502 8.995 1.00 0.00 ATOM 3 CB MET 1 26.989 22.809 8.789 1.00 0.00 ATOM 4 CG MET 1 26.109 24.070 8.808 1.00 0.00 ATOM 5 SD MET 1 26.862 25.478 7.915 1.00 0.00 ATOM 6 CE MET 1 27.847 26.337 9.102 1.00 0.00 ATOM 7 O MET 1 27.618 20.369 10.578 1.00 0.00 ATOM 8 C MET 1 27.123 20.370 9.454 1.00 0.00 ATOM 9 N LYS 2 27.124 19.359 8.601 1.00 0.00 ATOM 10 CA LYS 2 27.964 18.174 8.792 1.00 0.00 ATOM 11 CB LYS 2 27.793 17.212 7.619 1.00 0.00 ATOM 12 CG LYS 2 26.456 16.508 7.666 1.00 0.00 ATOM 13 CD LYS 2 26.344 15.605 6.440 1.00 0.00 ATOM 14 CE LYS 2 24.988 14.917 6.401 1.00 0.00 ATOM 15 NZ LYS 2 24.889 14.070 5.210 1.00 0.00 ATOM 16 O LYS 2 30.118 18.129 9.824 1.00 0.00 ATOM 17 C LYS 2 29.447 18.536 8.881 1.00 0.00 ATOM 18 N ASP 3 29.855 19.504 8.056 1.00 0.00 ATOM 19 CA ASP 3 31.244 19.974 8.027 1.00 0.00 ATOM 20 CB ASP 3 31.499 20.864 6.811 1.00 0.00 ATOM 21 CG ASP 3 31.525 20.111 5.480 1.00 0.00 ATOM 22 OD1 ASP 3 31.273 18.886 5.463 1.00 0.00 ATOM 23 OD2 ASP 3 31.715 20.790 4.457 1.00 0.00 ATOM 24 O ASP 3 32.647 20.457 9.927 1.00 0.00 ATOM 25 C ASP 3 31.626 20.720 9.299 1.00 0.00 ATOM 26 N VAL 4 30.667 21.490 9.797 1.00 0.00 ATOM 27 CA VAL 4 30.858 22.253 11.044 1.00 0.00 ATOM 28 CB VAL 4 29.687 23.198 11.245 1.00 0.00 ATOM 29 CG1 VAL 4 29.741 23.974 12.554 1.00 0.00 ATOM 30 CG2 VAL 4 29.891 24.204 10.137 1.00 0.00 ATOM 31 O VAL 4 31.896 21.543 13.060 1.00 0.00 ATOM 32 C VAL 4 31.008 21.337 12.240 1.00 0.00 ATOM 33 N VAL 5 30.115 20.351 12.280 1.00 0.00 ATOM 34 CA VAL 5 30.150 19.357 13.352 1.00 0.00 ATOM 35 CB VAL 5 28.981 18.385 13.190 1.00 0.00 ATOM 36 CG1 VAL 5 29.202 17.153 14.068 1.00 0.00 ATOM 37 CG2 VAL 5 27.693 19.084 13.622 1.00 0.00 ATOM 38 O VAL 5 32.151 18.526 14.381 1.00 0.00 ATOM 39 C VAL 5 31.502 18.627 13.342 1.00 0.00 ATOM 40 N ASP 6 31.894 18.157 12.165 1.00 0.00 ATOM 41 CA ASP 6 33.157 17.393 12.030 1.00 0.00 ATOM 42 CB ASP 6 33.342 16.838 10.621 1.00 0.00 ATOM 43 CG ASP 6 34.617 15.988 10.555 1.00 0.00 ATOM 44 OD1 ASP 6 34.615 14.888 11.140 1.00 0.00 ATOM 45 OD2 ASP 6 35.629 16.502 10.037 1.00 0.00 ATOM 46 O ASP 6 35.279 17.810 13.147 1.00 0.00 ATOM 47 C ASP 6 34.377 18.247 12.433 1.00 0.00 ATOM 48 N LYS 7 34.324 19.533 12.110 1.00 0.00 ATOM 49 CA LYS 7 35.411 20.458 12.500 1.00 0.00 ATOM 50 CB LYS 7 35.198 21.834 11.866 1.00 0.00 ATOM 51 CG LYS 7 36.357 22.771 12.186 1.00 0.00 ATOM 52 CD LYS 7 36.047 24.161 11.633 1.00 0.00 ATOM 53 CE LYS 7 37.159 25.130 12.021 1.00 0.00 ATOM 54 NZ LYS 7 36.971 26.444 11.398 1.00 0.00 ATOM 55 O LYS 7 36.578 20.432 14.602 1.00 0.00 ATOM 56 C LYS 7 35.496 20.563 14.033 1.00 0.00 ATOM 57 N CYS 8 34.347 20.814 14.657 1.00 0.00 ATOM 58 CA CYS 8 34.296 20.940 16.122 1.00 0.00 ATOM 59 CB CYS 8 32.891 21.249 16.585 1.00 0.00 ATOM 60 SG CYS 8 32.889 21.577 18.385 1.00 0.00 ATOM 61 O CYS 8 35.401 19.707 17.875 1.00 0.00 ATOM 62 C CYS 8 34.704 19.655 16.856 1.00 0.00 ATOM 63 N SER 9 34.305 18.520 16.296 1.00 0.00 ATOM 64 CA SER 9 34.668 17.221 16.884 1.00 0.00 ATOM 65 CB SER 9 33.887 16.121 16.160 1.00 0.00 ATOM 66 OG SER 9 34.431 15.943 14.846 1.00 0.00 ATOM 67 O SER 9 36.738 16.453 17.840 1.00 0.00 ATOM 68 C SER 9 36.187 16.999 16.882 1.00 0.00 ATOM 69 N THR 10 36.866 17.589 15.893 1.00 0.00 ATOM 70 CA THR 10 38.337 17.487 15.738 1.00 0.00 ATOM 71 CB THR 10 38.766 17.877 14.305 1.00 0.00 ATOM 72 CG2 THR 10 40.251 17.618 14.081 1.00 0.00 ATOM 73 OG1 THR 10 38.091 17.073 13.353 1.00 0.00 ATOM 74 O THR 10 40.133 18.017 17.275 1.00 0.00 ATOM 75 C THR 10 39.078 18.367 16.751 1.00 0.00 ATOM 76 N LYS 11 38.571 19.577 16.901 1.00 0.00 ATOM 77 CA LYS 11 39.158 20.551 17.830 1.00 0.00 ATOM 78 CB LYS 11 40.138 21.471 17.078 1.00 0.00 ATOM 79 CG LYS 11 40.902 22.322 18.095 1.00 0.00 ATOM 80 CD LYS 11 42.219 22.835 17.536 1.00 0.00 ATOM 81 CE LYS 11 43.108 23.343 18.678 1.00 0.00 ATOM 82 NZ LYS 11 44.476 23.663 18.235 1.00 0.00 ATOM 83 O LYS 11 37.091 21.748 17.662 1.00 0.00 ATOM 84 C LYS 11 38.001 21.370 18.391 1.00 0.00 ATOM 85 N GLY 12 38.178 21.761 19.641 1.00 0.00 ATOM 86 CA GLY 12 37.213 22.678 20.266 1.00 0.00 ATOM 87 O GLY 12 39.117 23.488 21.505 1.00 0.00 ATOM 88 C GLY 12 37.899 23.495 21.353 1.00 0.00 ATOM 89 N CYS 13 37.037 24.054 22.171 1.00 0.00 ATOM 90 CA CYS 13 37.469 24.916 23.263 1.00 0.00 ATOM 91 CB CYS 13 36.879 26.294 23.012 1.00 0.00 ATOM 92 SG CYS 13 37.442 27.119 21.487 1.00 0.00 ATOM 93 O CYS 13 35.841 24.126 24.877 1.00 0.00 ATOM 94 C CYS 13 37.016 24.348 24.603 1.00 0.00 ATOM 95 N ALA 14 38.022 23.815 25.285 1.00 0.00 ATOM 96 CA ALA 14 37.826 23.368 26.665 1.00 0.00 ATOM 97 CB ALA 14 39.170 22.850 27.154 1.00 0.00 ATOM 98 O ALA 14 37.965 25.629 27.462 1.00 0.00 ATOM 99 C ALA 14 37.363 24.571 27.502 1.00 0.00 ATOM 100 N ILE 15 36.245 24.423 28.179 1.00 0.00 ATOM 101 CA ILE 15 35.763 25.510 29.069 1.00 0.00 ATOM 102 CB ILE 15 34.580 26.267 28.454 1.00 0.00 ATOM 103 CG1 ILE 15 34.281 27.621 29.139 1.00 0.00 ATOM 104 CG2 ILE 15 33.367 25.365 28.427 1.00 0.00 ATOM 105 CD1 ILE 15 33.275 28.547 28.443 1.00 0.00 ATOM 106 O ILE 15 34.905 23.810 30.461 1.00 0.00 ATOM 107 C ILE 15 35.416 24.929 30.424 1.00 0.00 ATOM 108 N ASP 16 35.276 25.868 31.355 1.00 0.00 ATOM 109 CA ASP 16 34.809 25.555 32.698 1.00 0.00 ATOM 110 CB ASP 16 34.750 26.750 33.622 1.00 0.00 ATOM 111 CG ASP 16 36.144 27.108 34.079 1.00 0.00 ATOM 112 OD1 ASP 16 37.116 26.450 33.637 1.00 0.00 ATOM 113 OD2 ASP 16 36.136 28.073 34.855 1.00 0.00 ATOM 114 O ASP 16 33.305 23.846 32.700 1.00 0.00 ATOM 115 C ASP 16 33.434 25.033 32.593 1.00 0.00 ATOM 116 N ILE 17 32.618 25.691 31.850 1.00 0.00 ATOM 117 CA ILE 17 31.293 25.164 31.742 1.00 0.00 ATOM 118 CB ILE 17 30.937 26.434 31.003 1.00 0.00 ATOM 119 CG1 ILE 17 30.223 27.576 31.713 1.00 0.00 ATOM 120 CG2 ILE 17 29.867 25.764 30.439 1.00 0.00 ATOM 121 CD1 ILE 17 29.682 28.670 30.791 1.00 0.00 ATOM 122 O ILE 17 30.385 22.909 31.606 1.00 0.00 ATOM 123 C ILE 17 31.224 23.675 31.168 1.00 0.00 ATOM 124 N GLY 18 31.746 23.548 29.943 1.00 0.00 ATOM 125 CA GLY 18 31.728 22.318 29.142 1.00 0.00 ATOM 126 O GLY 18 31.769 20.040 29.825 1.00 0.00 ATOM 127 C GLY 18 32.232 21.163 29.995 1.00 0.00 ATOM 128 N THR 19 33.202 21.463 30.852 1.00 0.00 ATOM 129 CA THR 19 33.787 20.457 31.762 1.00 0.00 ATOM 130 CB THR 19 35.315 20.520 31.738 1.00 0.00 ATOM 131 CG2 THR 19 35.874 20.138 30.373 1.00 0.00 ATOM 132 OG1 THR 19 35.764 21.831 32.072 1.00 0.00 ATOM 133 O THR 19 33.668 19.798 34.086 1.00 0.00 ATOM 134 C THR 19 33.321 20.591 33.228 1.00 0.00 ATOM 135 N VAL 20 32.631 21.661 33.560 1.00 0.00 ATOM 136 CA VAL 20 32.179 21.950 34.930 1.00 0.00 ATOM 137 CB VAL 20 31.675 23.392 35.198 1.00 0.00 ATOM 138 CG1 VAL 20 30.885 23.467 36.491 1.00 0.00 ATOM 139 CG2 VAL 20 32.810 24.355 35.529 1.00 0.00 ATOM 140 O VAL 20 31.376 19.855 35.789 1.00 0.00 ATOM 141 C VAL 20 31.114 20.890 35.190 1.00 0.00 ATOM 142 N ILE 21 29.922 21.244 34.724 1.00 0.00 ATOM 143 CA ILE 21 28.768 20.367 34.899 1.00 0.00 ATOM 144 CB ILE 21 27.450 21.137 34.782 1.00 0.00 ATOM 145 CG1 ILE 21 27.394 22.229 35.858 1.00 0.00 ATOM 146 CG2 ILE 21 26.273 20.187 34.952 1.00 0.00 ATOM 147 CD1 ILE 21 26.181 23.156 35.831 1.00 0.00 ATOM 148 O ILE 21 29.201 19.600 32.669 1.00 0.00 ATOM 149 C ILE 21 28.914 19.294 33.830 1.00 0.00 ATOM 150 N ASP 22 28.646 18.084 34.266 1.00 0.00 ATOM 151 CA ASP 22 28.643 16.930 33.360 1.00 0.00 ATOM 152 CB ASP 22 29.590 15.869 33.932 1.00 0.00 ATOM 153 CG ASP 22 29.178 15.279 35.300 1.00 0.00 ATOM 154 OD1 ASP 22 28.129 15.673 35.835 1.00 0.00 ATOM 155 OD2 ASP 22 29.888 14.345 35.744 1.00 0.00 ATOM 156 O ASP 22 26.224 17.196 33.332 1.00 0.00 ATOM 157 C ASP 22 27.186 16.442 33.195 1.00 0.00 ATOM 158 N ASN 23 27.070 15.203 32.730 1.00 0.00 ATOM 159 CA ASN 23 25.759 14.540 32.593 1.00 0.00 ATOM 160 CB ASN 23 25.897 13.171 31.945 1.00 0.00 ATOM 161 CG ASN 23 26.352 13.260 30.492 1.00 0.00 ATOM 162 ND2 ASN 23 26.803 12.140 29.985 1.00 0.00 ATOM 163 OD1 ASN 23 26.349 14.263 29.783 1.00 0.00 ATOM 164 O ASN 23 25.753 14.180 34.967 1.00 0.00 ATOM 165 C ASN 23 25.087 14.366 33.953 1.00 0.00 ATOM 166 N ASP 24 23.760 14.310 33.906 1.00 0.00 ATOM 167 CA ASP 24 22.971 14.122 35.126 1.00 0.00 ATOM 168 CB ASP 24 22.916 15.446 35.882 1.00 0.00 ATOM 169 CG ASP 24 22.940 15.250 37.400 1.00 0.00 ATOM 170 OD1 ASP 24 22.678 14.119 37.855 1.00 0.00 ATOM 171 OD2 ASP 24 23.190 16.286 38.067 1.00 0.00 ATOM 172 O ASP 24 21.143 13.533 33.660 1.00 0.00 ATOM 173 C ASP 24 21.538 13.658 34.816 1.00 0.00 ATOM 174 N ASN 25 20.728 13.558 35.857 1.00 0.00 ATOM 175 CA ASN 25 19.314 13.144 35.706 1.00 0.00 ATOM 176 CB ASN 25 18.747 12.508 36.974 1.00 0.00 ATOM 177 CG ASN 25 19.655 11.393 37.494 1.00 0.00 ATOM 178 ND2 ASN 25 19.711 11.248 38.786 1.00 0.00 ATOM 179 OD1 ASN 25 20.244 10.625 36.752 1.00 0.00 ATOM 180 O ASN 25 17.271 14.092 34.880 1.00 0.00 ATOM 181 C ASN 25 18.412 14.312 35.279 1.00 0.00 ATOM 182 N CYS 26 18.846 15.530 35.562 1.00 0.00 ATOM 183 CA CYS 26 18.103 16.773 35.249 1.00 0.00 ATOM 184 CB CYS 26 17.705 17.482 36.552 1.00 0.00 ATOM 185 SG CYS 26 17.033 16.318 37.785 1.00 0.00 ATOM 186 O CYS 26 18.613 18.896 34.256 1.00 0.00 ATOM 187 C CYS 26 18.951 17.719 34.401 1.00 0.00 ATOM 188 N THR 27 19.993 17.168 33.786 1.00 0.00 ATOM 189 CA THR 27 20.910 17.957 32.940 1.00 0.00 ATOM 190 CB THR 27 22.385 17.749 33.337 1.00 0.00 ATOM 191 CG2 THR 27 23.363 18.564 32.496 1.00 0.00 ATOM 192 OG1 THR 27 22.527 18.122 34.704 1.00 0.00 ATOM 193 O THR 27 20.854 16.359 31.141 1.00 0.00 ATOM 194 C THR 27 20.718 17.535 31.491 1.00 0.00 ATOM 195 N SER 28 20.485 18.547 30.672 1.00 0.00 ATOM 196 CA SER 28 20.302 18.373 29.222 1.00 0.00 ATOM 197 CB SER 28 18.836 18.560 28.828 1.00 0.00 ATOM 198 OG SER 28 18.706 18.256 27.435 1.00 0.00 ATOM 199 O SER 28 21.001 20.581 28.604 1.00 0.00 ATOM 200 C SER 28 21.147 19.371 28.422 1.00 0.00 ATOM 201 N LYS 29 22.030 18.838 27.590 1.00 0.00 ATOM 202 CA LYS 29 22.877 19.657 26.713 1.00 0.00 ATOM 203 CB LYS 29 24.323 19.149 26.720 1.00 0.00 ATOM 204 CG LYS 29 24.533 17.776 26.079 1.00 0.00 ATOM 205 CD LYS 29 26.021 17.431 26.164 1.00 0.00 ATOM 206 CE LYS 29 26.393 16.019 25.736 1.00 0.00 ATOM 207 NZ LYS 29 26.207 15.852 24.301 1.00 0.00 ATOM 208 O LYS 29 21.941 18.647 24.718 1.00 0.00 ATOM 209 C LYS 29 22.370 19.672 25.278 1.00 0.00 ATOM 210 N PHE 30 22.580 20.822 24.661 1.00 0.00 ATOM 211 CA PHE 30 22.304 20.994 23.227 1.00 0.00 ATOM 212 CB PHE 30 21.367 22.175 23.010 1.00 0.00 ATOM 213 CG PHE 30 21.072 22.514 21.560 1.00 0.00 ATOM 214 CD1 PHE 30 20.238 21.739 20.779 1.00 0.00 ATOM 215 CD2 PHE 30 21.712 23.586 20.988 1.00 0.00 ATOM 216 CE1 PHE 30 20.056 22.015 19.437 1.00 0.00 ATOM 217 CE2 PHE 30 21.552 23.842 19.651 1.00 0.00 ATOM 218 CZ PHE 30 20.743 23.054 18.848 1.00 0.00 ATOM 219 O PHE 30 24.392 22.128 23.029 1.00 0.00 ATOM 220 C PHE 30 23.608 21.305 22.549 1.00 0.00 ATOM 221 N SER 31 23.731 20.668 21.400 1.00 0.00 ATOM 222 CA SER 31 24.909 20.868 20.552 1.00 0.00 ATOM 223 CB SER 31 25.588 19.534 20.299 1.00 0.00 ATOM 224 OG SER 31 26.622 19.628 19.346 1.00 0.00 ATOM 225 O SER 31 23.688 20.985 18.479 1.00 0.00 ATOM 226 C SER 31 24.504 21.507 19.230 1.00 0.00 ATOM 227 N ARG 32 24.966 22.743 19.105 1.00 0.00 ATOM 228 CA ARG 32 24.642 23.563 17.934 1.00 0.00 ATOM 229 CB ARG 32 24.355 25.004 18.363 1.00 0.00 ATOM 230 CG ARG 32 23.735 25.888 17.284 1.00 0.00 ATOM 231 CD ARG 32 22.382 25.335 16.847 1.00 0.00 ATOM 232 NE ARG 32 21.727 26.255 15.917 1.00 0.00 ATOM 233 CZ ARG 32 20.533 26.064 15.359 1.00 0.00 ATOM 234 NH1 ARG 32 20.081 26.975 14.522 1.00 0.00 ATOM 235 NH2 ARG 32 19.765 25.019 15.691 1.00 0.00 ATOM 236 O ARG 32 26.886 24.145 17.412 1.00 0.00 ATOM 237 C ARG 32 25.849 23.632 16.995 1.00 0.00 ATOM 238 N PHE 33 25.505 23.590 15.717 1.00 0.00 ATOM 239 CA PHE 33 26.532 23.743 14.675 1.00 0.00 ATOM 240 CB PHE 33 26.734 22.455 13.870 1.00 0.00 ATOM 241 CG PHE 33 25.409 21.822 13.490 1.00 0.00 ATOM 242 CD1 PHE 33 24.704 22.369 12.450 1.00 0.00 ATOM 243 CD2 PHE 33 24.901 20.711 14.119 1.00 0.00 ATOM 244 CE1 PHE 33 23.512 21.822 11.973 1.00 0.00 ATOM 245 CE2 PHE 33 23.707 20.180 13.660 1.00 0.00 ATOM 246 CZ PHE 33 23.017 20.687 12.576 1.00 0.00 ATOM 247 O PHE 33 25.184 24.963 13.104 1.00 0.00 ATOM 248 C PHE 33 26.231 24.907 13.737 1.00 0.00 ATOM 249 N PHE 34 27.252 25.715 13.532 1.00 0.00 ATOM 250 CA PHE 34 27.206 26.838 12.576 1.00 0.00 ATOM 251 CB PHE 34 26.151 27.864 12.888 1.00 0.00 ATOM 252 CG PHE 34 24.918 27.488 12.065 1.00 0.00 ATOM 253 CD1 PHE 34 24.904 27.000 10.774 1.00 0.00 ATOM 254 CD2 PHE 34 23.765 27.474 12.775 1.00 0.00 ATOM 255 CE1 PHE 34 23.749 26.531 10.187 1.00 0.00 ATOM 256 CE2 PHE 34 22.568 27.081 12.193 1.00 0.00 ATOM 257 CZ PHE 34 22.554 26.606 10.891 1.00 0.00 ATOM 258 O PHE 34 29.552 27.175 12.869 1.00 0.00 ATOM 259 C PHE 34 28.520 27.545 12.316 1.00 0.00 ATOM 260 N ALA 35 28.486 28.410 11.318 1.00 0.00 ATOM 261 CA ALA 35 29.699 29.098 10.852 1.00 0.00 ATOM 262 CB ALA 35 29.351 30.094 9.762 1.00 0.00 ATOM 263 O ALA 35 31.601 29.764 12.140 1.00 0.00 ATOM 264 C ALA 35 30.382 29.851 11.998 1.00 0.00 ATOM 265 N THR 36 29.558 30.510 12.799 1.00 0.00 ATOM 266 CA THR 36 30.081 31.429 13.812 1.00 0.00 ATOM 267 CB THR 36 29.751 32.881 13.437 1.00 0.00 ATOM 268 CG2 THR 36 30.184 33.210 12.006 1.00 0.00 ATOM 269 OG1 THR 36 28.382 33.181 13.676 1.00 0.00 ATOM 270 O THR 36 28.391 30.604 15.367 1.00 0.00 ATOM 271 C THR 36 29.513 31.089 15.182 1.00 0.00 ATOM 272 N ARG 37 30.312 31.446 16.172 1.00 0.00 ATOM 273 CA ARG 37 29.899 31.374 17.568 1.00 0.00 ATOM 274 CB ARG 37 31.103 31.712 18.408 1.00 0.00 ATOM 275 CG ARG 37 30.749 31.602 19.868 1.00 0.00 ATOM 276 CD ARG 37 31.804 32.401 20.591 1.00 0.00 ATOM 277 NE ARG 37 31.701 33.838 20.405 1.00 0.00 ATOM 278 CZ ARG 37 31.120 34.626 21.298 1.00 0.00 ATOM 279 NH1 ARG 37 30.626 34.133 22.409 1.00 0.00 ATOM 280 NH2 ARG 37 30.964 35.914 21.058 1.00 0.00 ATOM 281 O ARG 37 27.922 32.078 18.699 1.00 0.00 ATOM 282 C ARG 37 28.745 32.347 17.835 1.00 0.00 ATOM 283 N GLU 38 28.727 33.496 17.157 1.00 0.00 ATOM 284 CA GLU 38 27.600 34.441 17.232 1.00 0.00 ATOM 285 CB GLU 38 27.822 35.579 16.242 1.00 0.00 ATOM 286 CG GLU 38 26.775 36.698 16.262 1.00 0.00 ATOM 287 CD GLU 38 27.118 37.782 15.245 1.00 0.00 ATOM 288 OE1 GLU 38 28.195 37.660 14.606 1.00 0.00 ATOM 289 OE2 GLU 38 26.264 38.666 15.065 1.00 0.00 ATOM 290 O GLU 38 25.307 33.836 17.598 1.00 0.00 ATOM 291 C GLU 38 26.278 33.766 16.857 1.00 0.00 ATOM 292 N GLU 39 26.324 32.970 15.788 1.00 0.00 ATOM 293 CA GLU 39 25.154 32.192 15.342 1.00 0.00 ATOM 294 CB GLU 39 25.448 31.463 14.031 1.00 0.00 ATOM 295 CG GLU 39 25.563 32.400 12.817 1.00 0.00 ATOM 296 CD GLU 39 26.044 31.684 11.536 1.00 0.00 ATOM 297 OE1 GLU 39 26.335 30.464 11.572 1.00 0.00 ATOM 298 OE2 GLU 39 26.128 32.363 10.510 1.00 0.00 ATOM 299 O GLU 39 23.635 31.223 16.935 1.00 0.00 ATOM 300 C GLU 39 24.756 31.173 16.412 1.00 0.00 ATOM 301 N ALA 40 25.754 30.426 16.892 1.00 0.00 ATOM 302 CA ALA 40 25.569 29.430 17.961 1.00 0.00 ATOM 303 CB ALA 40 26.882 28.703 18.255 1.00 0.00 ATOM 304 O ALA 40 23.993 29.616 19.748 1.00 0.00 ATOM 305 C ALA 40 25.021 30.053 19.258 1.00 0.00 ATOM 306 N GLU 41 25.542 31.236 19.608 1.00 0.00 ATOM 307 CA GLU 41 25.140 31.975 20.815 1.00 0.00 ATOM 308 CB GLU 41 26.069 33.178 20.980 1.00 0.00 ATOM 309 CG GLU 41 25.781 33.964 22.268 1.00 0.00 ATOM 310 CD GLU 41 26.695 35.175 22.434 1.00 0.00 ATOM 311 OE1 GLU 41 27.689 35.307 21.675 1.00 0.00 ATOM 312 OE2 GLU 41 26.570 35.788 23.505 1.00 0.00 ATOM 313 O GLU 41 22.885 32.152 21.586 1.00 0.00 ATOM 314 C GLU 41 23.688 32.443 20.703 1.00 0.00 ATOM 315 N SER 42 23.329 33.029 19.557 1.00 0.00 ATOM 316 CA SER 42 21.947 33.484 19.297 1.00 0.00 ATOM 317 CB SER 42 21.809 34.160 17.932 1.00 0.00 ATOM 318 OG SER 42 22.540 35.371 17.962 1.00 0.00 ATOM 319 O SER 42 19.937 32.386 20.043 1.00 0.00 ATOM 320 C SER 42 20.963 32.317 19.374 1.00 0.00 ATOM 321 N PHE 43 21.362 31.215 18.756 1.00 0.00 ATOM 322 CA PHE 43 20.569 29.975 18.786 1.00 0.00 ATOM 323 CB PHE 43 21.180 28.905 17.885 1.00 0.00 ATOM 324 CG PHE 43 21.255 29.363 16.437 1.00 0.00 ATOM 325 CD1 PHE 43 22.358 29.002 15.681 1.00 0.00 ATOM 326 CD2 PHE 43 20.251 30.151 15.862 1.00 0.00 ATOM 327 CE1 PHE 43 22.444 29.452 14.378 1.00 0.00 ATOM 328 CE2 PHE 43 20.336 30.553 14.541 1.00 0.00 ATOM 329 CZ PHE 43 21.432 30.180 13.789 1.00 0.00 ATOM 330 O PHE 43 19.329 29.100 20.606 1.00 0.00 ATOM 331 C PHE 43 20.436 29.407 20.190 1.00 0.00 ATOM 332 N MET 44 21.546 29.399 20.920 1.00 0.00 ATOM 333 CA MET 44 21.588 28.971 22.330 1.00 0.00 ATOM 334 CB MET 44 22.995 29.069 22.898 1.00 0.00 ATOM 335 CG MET 44 23.913 27.986 22.355 1.00 0.00 ATOM 336 SD MET 44 23.370 26.299 22.772 1.00 0.00 ATOM 337 CE MET 44 24.562 25.465 21.768 1.00 0.00 ATOM 338 O MET 44 19.948 29.291 24.031 1.00 0.00 ATOM 339 C MET 44 20.681 29.830 23.211 1.00 0.00 ATOM 340 N THR 45 20.597 31.108 22.860 1.00 0.00 ATOM 341 CA THR 45 19.686 32.036 23.559 1.00 0.00 ATOM 342 CB THR 45 19.891 33.473 23.086 1.00 0.00 ATOM 343 CG2 THR 45 18.951 34.479 23.741 1.00 0.00 ATOM 344 OG1 THR 45 21.217 33.770 23.500 1.00 0.00 ATOM 345 O THR 45 17.534 31.349 24.331 1.00 0.00 ATOM 346 C THR 45 18.235 31.618 23.359 1.00 0.00 ATOM 347 N LYS 46 17.924 31.305 22.112 1.00 0.00 ATOM 348 CA LYS 46 16.585 30.798 21.759 1.00 0.00 ATOM 349 CB LYS 46 16.460 30.715 20.248 1.00 0.00 ATOM 350 CG LYS 46 16.485 32.100 19.591 1.00 0.00 ATOM 351 CD LYS 46 16.359 31.912 18.092 1.00 0.00 ATOM 352 CE LYS 46 16.432 33.265 17.419 1.00 0.00 ATOM 353 NZ LYS 46 16.189 33.077 16.003 1.00 0.00 ATOM 354 O LYS 46 15.247 29.118 22.870 1.00 0.00 ATOM 355 C LYS 46 16.327 29.426 22.386 1.00 0.00 ATOM 356 N LEU 47 17.385 28.634 22.477 1.00 0.00 ATOM 357 CA LEU 47 17.335 27.341 23.166 1.00 0.00 ATOM 358 CB LEU 47 18.690 26.653 23.108 1.00 0.00 ATOM 359 CG LEU 47 18.527 25.295 23.763 1.00 0.00 ATOM 360 CD1 LEU 47 17.782 24.393 22.804 1.00 0.00 ATOM 361 CD2 LEU 47 19.871 24.732 24.170 1.00 0.00 ATOM 362 O LEU 47 16.032 26.849 25.137 1.00 0.00 ATOM 363 C LEU 47 16.936 27.523 24.635 1.00 0.00 ATOM 364 N LYS 48 17.591 28.488 25.250 1.00 0.00 ATOM 365 CA LYS 48 17.349 28.877 26.643 1.00 0.00 ATOM 366 CB LYS 48 18.336 29.973 27.046 1.00 0.00 ATOM 367 CG LYS 48 18.111 30.471 28.467 1.00 0.00 ATOM 368 CD LYS 48 19.178 31.488 28.846 1.00 0.00 ATOM 369 CE LYS 48 18.857 32.382 30.045 1.00 0.00 ATOM 370 NZ LYS 48 18.968 31.708 31.342 1.00 0.00 ATOM 371 O LYS 48 15.272 28.896 27.807 1.00 0.00 ATOM 372 C LYS 48 15.882 29.319 26.838 1.00 0.00 ATOM 373 N GLU 49 15.322 30.023 25.856 1.00 0.00 ATOM 374 CA GLU 49 13.898 30.441 25.897 1.00 0.00 ATOM 375 CB GLU 49 13.510 31.246 24.673 1.00 0.00 ATOM 376 CG GLU 49 14.162 32.623 24.657 1.00 0.00 ATOM 377 CD GLU 49 13.822 33.430 23.395 1.00 0.00 ATOM 378 OE1 GLU 49 13.252 32.879 22.416 1.00 0.00 ATOM 379 OE2 GLU 49 14.206 34.604 23.429 1.00 0.00 ATOM 380 O GLU 49 12.052 29.161 26.759 1.00 0.00 ATOM 381 C GLU 49 12.958 29.236 25.934 1.00 0.00 ATOM 382 N LEU 50 13.308 28.216 25.147 1.00 0.00 ATOM 383 CA LEU 50 12.554 26.954 25.155 1.00 0.00 ATOM 384 CB LEU 50 13.017 26.026 24.043 1.00 0.00 ATOM 385 CG LEU 50 12.635 26.693 22.745 1.00 0.00 ATOM 386 CD1 LEU 50 13.787 26.354 21.810 1.00 0.00 ATOM 387 CD2 LEU 50 11.221 26.313 22.288 1.00 0.00 ATOM 388 O LEU 50 11.658 25.762 26.992 1.00 0.00 ATOM 389 C LEU 50 12.684 26.197 26.464 1.00 0.00 ATOM 390 N ALA 51 13.901 26.161 26.989 1.00 0.00 ATOM 391 CA ALA 51 14.178 25.532 28.299 1.00 0.00 ATOM 392 CB ALA 51 15.657 25.577 28.674 1.00 0.00 ATOM 393 O ALA 51 12.644 25.536 30.144 1.00 0.00 ATOM 394 C ALA 51 13.378 26.198 29.418 1.00 0.00 ATOM 395 N ALA 52 13.414 27.523 29.390 1.00 0.00 ATOM 396 CA ALA 52 12.718 28.327 30.390 1.00 0.00 ATOM 397 CB ALA 52 13.153 29.754 30.078 1.00 0.00 ATOM 398 O ALA 52 10.549 27.780 31.322 1.00 0.00 ATOM 399 C ALA 52 11.197 28.117 30.338 1.00 0.00 ATOM 400 N ALA 53 10.649 28.112 29.127 1.00 0.00 ATOM 401 CA ALA 53 9.192 27.973 28.916 1.00 0.00 ATOM 402 CB ALA 53 8.839 28.266 27.457 1.00 0.00 ATOM 403 O ALA 53 7.599 26.501 29.937 1.00 0.00 ATOM 404 C ALA 53 8.661 26.595 29.337 1.00 0.00 ATOM 405 N ALA 54 9.453 25.577 29.006 1.00 0.00 ATOM 406 CA ALA 54 9.147 24.166 29.306 1.00 0.00 ATOM 407 CB ALA 54 10.091 23.301 28.472 1.00 0.00 ATOM 408 O ALA 54 8.853 22.688 31.137 1.00 0.00 ATOM 409 C ALA 54 9.298 23.775 30.787 1.00 0.00 ATOM 410 N SER 55 9.986 24.607 31.565 1.00 0.00 ATOM 411 CA SER 55 10.331 24.278 32.949 1.00 0.00 ATOM 412 CB SER 55 11.807 23.854 33.008 1.00 0.00 ATOM 413 OG SER 55 12.238 23.653 34.365 1.00 0.00 ATOM 414 O SER 55 10.966 26.296 33.921 1.00 0.00 ATOM 415 C SER 55 10.108 25.443 33.885 1.00 0.00 ATOM 416 N SER 56 9.095 25.413 34.738 1.00 0.00 ATOM 417 CA SER 56 8.926 26.461 35.769 1.00 0.00 ATOM 418 CB SER 56 7.522 26.453 36.373 1.00 0.00 ATOM 419 OG SER 56 7.224 25.124 36.780 1.00 0.00 ATOM 420 O SER 56 10.183 27.457 37.607 1.00 0.00 ATOM 421 C SER 56 10.002 26.485 36.868 1.00 0.00 ATOM 422 N ALA 57 10.688 25.358 36.996 1.00 0.00 ATOM 423 CA ALA 57 11.816 25.179 37.909 1.00 0.00 ATOM 424 CB ALA 57 11.906 23.702 38.281 1.00 0.00 ATOM 425 O ALA 57 14.152 25.596 38.066 1.00 0.00 ATOM 426 C ALA 57 13.161 25.637 37.334 1.00 0.00 ATOM 427 N ASP 58 13.167 25.936 36.025 1.00 0.00 ATOM 428 CA ASP 58 14.358 26.456 35.323 1.00 0.00 ATOM 429 CB ASP 58 14.124 26.818 33.841 1.00 0.00 ATOM 430 CG ASP 58 13.338 28.110 33.658 1.00 0.00 ATOM 431 OD1 ASP 58 12.315 28.195 34.353 1.00 0.00 ATOM 432 OD2 ASP 58 13.943 29.053 33.097 1.00 0.00 ATOM 433 O ASP 58 15.585 27.345 37.068 1.00 0.00 ATOM 434 C ASP 58 14.848 27.647 36.152 1.00 0.00 ATOM 435 N GLU 59 14.064 28.700 36.273 1.00 0.00 ATOM 436 CA GLU 59 14.430 29.949 36.963 1.00 0.00 ATOM 437 CB GLU 59 13.310 30.971 36.823 1.00 0.00 ATOM 438 CG GLU 59 13.693 32.320 37.435 1.00 0.00 ATOM 439 CD GLU 59 12.576 33.349 37.267 1.00 0.00 ATOM 440 OE1 GLU 59 11.499 33.135 37.838 1.00 0.00 ATOM 441 OE2 GLU 59 12.839 34.372 36.591 1.00 0.00 ATOM 442 O GLU 59 15.653 30.334 38.996 1.00 0.00 ATOM 443 C GLU 59 14.748 29.719 38.447 1.00 0.00 ATOM 444 N GLY 60 14.065 28.733 39.027 1.00 0.00 ATOM 445 CA GLY 60 14.309 28.310 40.416 1.00 0.00 ATOM 446 O GLY 60 16.423 28.260 41.596 1.00 0.00 ATOM 447 C GLY 60 15.760 27.848 40.645 1.00 0.00 ATOM 448 N ALA 61 16.288 27.062 39.718 1.00 0.00 ATOM 449 CA ALA 61 17.674 26.524 39.836 1.00 0.00 ATOM 450 CB ALA 61 17.878 25.436 38.770 1.00 0.00 ATOM 451 O ALA 61 19.876 27.518 40.355 1.00 0.00 ATOM 452 C ALA 61 18.807 27.579 39.779 1.00 0.00 ATOM 453 N SER 62 18.492 28.543 38.955 1.00 0.00 ATOM 454 CA SER 62 19.167 29.636 38.252 1.00 0.00 ATOM 455 CB SER 62 20.518 29.611 37.534 1.00 0.00 ATOM 456 OG SER 62 20.772 30.810 36.758 1.00 0.00 ATOM 457 O SER 62 17.427 30.426 37.111 1.00 0.00 ATOM 458 C SER 62 18.148 29.454 37.154 1.00 0.00 ATOM 459 N VAL 63 17.795 28.274 36.539 1.00 0.00 ATOM 460 CA VAL 63 18.282 27.026 35.832 1.00 0.00 ATOM 461 CB VAL 63 17.631 26.697 34.442 1.00 0.00 ATOM 462 CG1 VAL 63 17.700 27.791 33.390 1.00 0.00 ATOM 463 CG2 VAL 63 18.228 25.516 33.667 1.00 0.00 ATOM 464 O VAL 63 20.188 28.117 35.117 1.00 0.00 ATOM 465 C VAL 63 19.761 27.112 35.669 1.00 0.00 ATOM 466 N ALA 64 20.497 26.035 35.880 1.00 0.00 ATOM 467 CA ALA 64 21.933 26.309 35.776 1.00 0.00 ATOM 468 CB ALA 64 22.652 25.781 36.975 1.00 0.00 ATOM 469 O ALA 64 22.209 24.674 34.079 1.00 0.00 ATOM 470 C ALA 64 22.507 25.791 34.484 1.00 0.00 ATOM 471 N TYR 65 23.196 26.709 33.839 1.00 0.00 ATOM 472 CA TYR 65 23.701 26.370 32.535 1.00 0.00 ATOM 473 CB TYR 65 22.854 26.837 31.368 1.00 0.00 ATOM 474 CG TYR 65 22.693 28.351 31.368 1.00 0.00 ATOM 475 CD1 TYR 65 23.598 29.138 30.673 1.00 0.00 ATOM 476 CD2 TYR 65 21.628 28.897 32.052 1.00 0.00 ATOM 477 CE1 TYR 65 23.424 30.514 30.641 1.00 0.00 ATOM 478 CE2 TYR 65 21.461 30.262 32.025 1.00 0.00 ATOM 479 CZ TYR 65 22.345 31.071 31.311 1.00 0.00 ATOM 480 OH TYR 65 22.047 32.367 31.058 1.00 0.00 ATOM 481 O TYR 65 25.750 27.673 32.830 1.00 0.00 ATOM 482 C TYR 65 25.137 26.719 32.325 1.00 0.00 ATOM 483 N LYS 66 25.597 25.750 31.597 1.00 0.00 ATOM 484 CA LYS 66 26.937 25.673 31.164 1.00 0.00 ATOM 485 CB LYS 66 27.487 24.416 31.890 1.00 0.00 ATOM 486 CG LYS 66 27.837 24.577 33.385 1.00 0.00 ATOM 487 CD LYS 66 28.521 25.827 33.935 1.00 0.00 ATOM 488 CE LYS 66 28.529 25.742 35.454 1.00 0.00 ATOM 489 NZ LYS 66 29.213 26.899 36.006 1.00 0.00 ATOM 490 O LYS 66 26.157 24.973 28.993 1.00 0.00 ATOM 491 C LYS 66 26.949 25.644 29.614 1.00 0.00 ATOM 492 N ILE 67 27.840 26.403 28.992 1.00 0.00 ATOM 493 CA ILE 67 28.318 26.379 27.596 1.00 0.00 ATOM 494 CB ILE 67 28.118 27.851 27.247 1.00 0.00 ATOM 495 CG1 ILE 67 26.655 28.267 27.371 1.00 0.00 ATOM 496 CG2 ILE 67 28.592 28.086 25.836 1.00 0.00 ATOM 497 CD1 ILE 67 26.429 29.767 27.164 1.00 0.00 ATOM 498 O ILE 67 30.719 26.634 28.015 1.00 0.00 ATOM 499 C ILE 67 29.841 25.999 27.428 1.00 0.00 ATOM 500 N LYS 68 30.132 25.281 26.352 1.00 0.00 ATOM 501 CA LYS 68 31.512 24.998 25.849 1.00 0.00 ATOM 502 CB LYS 68 31.480 24.225 24.536 1.00 0.00 ATOM 503 CG LYS 68 32.881 23.755 24.146 1.00 0.00 ATOM 504 CD LYS 68 32.960 23.366 22.676 1.00 0.00 ATOM 505 CE LYS 68 34.340 22.788 22.354 1.00 0.00 ATOM 506 NZ LYS 68 34.847 21.829 23.346 1.00 0.00 ATOM 507 O LYS 68 31.615 27.399 25.529 1.00 0.00 ATOM 508 C LYS 68 32.238 26.336 25.614 1.00 0.00 ATOM 509 N ASP 69 33.567 26.297 25.582 1.00 0.00 ATOM 510 CA ASP 69 34.296 27.558 25.374 1.00 0.00 ATOM 511 CB ASP 69 35.776 27.500 25.748 1.00 0.00 ATOM 512 CG ASP 69 36.556 28.732 25.314 1.00 0.00 ATOM 513 OD1 ASP 69 35.934 29.808 25.166 1.00 0.00 ATOM 514 OD2 ASP 69 37.766 28.536 25.139 1.00 0.00 ATOM 515 O ASP 69 33.777 27.328 23.103 1.00 0.00 ATOM 516 C ASP 69 33.980 28.123 24.009 1.00 0.00 ATOM 517 N LEU 70 33.374 29.287 24.131 1.00 0.00 ATOM 518 CA LEU 70 32.901 30.136 23.045 1.00 0.00 ATOM 519 CB LEU 70 31.971 31.195 23.647 1.00 0.00 ATOM 520 CG LEU 70 30.621 30.640 24.098 1.00 0.00 ATOM 521 CD1 LEU 70 29.881 31.711 24.884 1.00 0.00 ATOM 522 CD2 LEU 70 29.759 30.249 22.897 1.00 0.00 ATOM 523 O LEU 70 33.969 30.811 21.017 1.00 0.00 ATOM 524 C LEU 70 34.045 30.785 22.243 1.00 0.00 ATOM 525 N GLU 71 35.145 31.157 22.875 1.00 0.00 ATOM 526 CA GLU 71 36.299 31.762 22.189 1.00 0.00 ATOM 527 CB GLU 71 37.427 32.008 23.182 1.00 0.00 ATOM 528 CG GLU 71 38.417 33.063 22.672 1.00 0.00 ATOM 529 CD GLU 71 39.664 33.183 23.541 1.00 0.00 ATOM 530 OE1 GLU 71 40.075 32.165 24.138 1.00 0.00 ATOM 531 OE2 GLU 71 40.231 34.307 23.562 1.00 0.00 ATOM 532 O GLU 71 37.459 29.913 21.158 1.00 0.00 ATOM 533 C GLU 71 36.813 30.938 20.997 1.00 0.00 ATOM 534 N GLY 72 36.457 31.380 19.804 1.00 0.00 ATOM 535 CA GLY 72 36.785 30.697 18.535 1.00 0.00 ATOM 536 O GLY 72 36.225 28.691 17.349 1.00 0.00 ATOM 537 C GLY 72 35.819 29.578 18.100 1.00 0.00 ATOM 538 N GLN 73 34.517 29.704 18.366 1.00 0.00 ATOM 539 CA GLN 73 33.601 28.552 18.068 1.00 0.00 ATOM 540 CB GLN 73 32.742 28.381 19.321 1.00 0.00 ATOM 541 CG GLN 73 33.628 27.787 20.428 1.00 0.00 ATOM 542 CD GLN 73 34.122 26.349 20.233 1.00 0.00 ATOM 543 OE1 GLN 73 34.897 25.726 20.936 1.00 0.00 ATOM 544 NE2 GLN 73 33.285 25.612 19.613 1.00 0.00 ATOM 545 O GLN 73 31.828 29.125 16.575 1.00 0.00 ATOM 546 C GLN 73 32.721 28.318 16.798 1.00 0.00 ATOM 547 N VAL 74 32.774 27.186 16.056 1.00 0.00 ATOM 548 CA VAL 74 31.702 26.864 15.059 1.00 0.00 ATOM 549 CB VAL 74 32.162 26.286 13.697 1.00 0.00 ATOM 550 CG1 VAL 74 33.015 27.286 12.942 1.00 0.00 ATOM 551 CG2 VAL 74 32.873 24.939 13.765 1.00 0.00 ATOM 552 O VAL 74 29.554 25.680 15.027 1.00 0.00 ATOM 553 C VAL 74 30.593 25.958 15.632 1.00 0.00 ATOM 554 N GLU 75 30.926 25.364 16.759 1.00 0.00 ATOM 555 CA GLU 75 29.977 24.523 17.496 1.00 0.00 ATOM 556 CB GLU 75 30.333 23.089 17.309 1.00 0.00 ATOM 557 CG GLU 75 29.393 22.427 16.331 1.00 0.00 ATOM 558 CD GLU 75 28.375 21.549 17.066 1.00 0.00 ATOM 559 OE1 GLU 75 28.709 21.082 18.171 1.00 0.00 ATOM 560 OE2 GLU 75 27.323 21.269 16.459 1.00 0.00 ATOM 561 O GLU 75 30.862 25.364 19.536 1.00 0.00 ATOM 562 C GLU 75 29.979 24.752 18.983 1.00 0.00 ATOM 563 N LEU 76 28.897 24.459 19.638 1.00 0.00 ATOM 564 CA LEU 76 28.868 24.729 21.065 1.00 0.00 ATOM 565 CB LEU 76 28.282 26.136 21.214 1.00 0.00 ATOM 566 CG LEU 76 28.226 26.532 22.665 1.00 0.00 ATOM 567 CD1 LEU 76 29.668 26.741 23.116 1.00 0.00 ATOM 568 CD2 LEU 76 27.308 27.746 22.786 1.00 0.00 ATOM 569 O LEU 76 26.886 23.490 21.280 1.00 0.00 ATOM 570 C LEU 76 27.999 23.694 21.737 1.00 0.00 ATOM 571 N ASP 77 28.429 23.369 22.950 1.00 0.00 ATOM 572 CA ASP 77 27.621 22.480 23.786 1.00 0.00 ATOM 573 CB ASP 77 28.409 21.231 24.153 1.00 0.00 ATOM 574 CG ASP 77 28.674 20.381 22.914 1.00 0.00 ATOM 575 OD1 ASP 77 27.666 20.053 22.265 1.00 0.00 ATOM 576 OD2 ASP 77 29.839 19.980 22.761 1.00 0.00 ATOM 577 O ASP 77 28.007 23.704 25.813 1.00 0.00 ATOM 578 C ASP 77 27.177 23.226 25.041 1.00 0.00 ATOM 579 N ALA 78 25.878 23.468 25.100 1.00 0.00 ATOM 580 CA ALA 78 25.266 24.160 26.237 1.00 0.00 ATOM 581 CB ALA 78 24.523 25.419 25.797 1.00 0.00 ATOM 582 O ALA 78 23.329 22.766 26.474 1.00 0.00 ATOM 583 C ALA 78 24.326 23.240 27.008 1.00 0.00 ATOM 584 N ALA 79 24.699 22.965 28.247 1.00 0.00 ATOM 585 CA ALA 79 23.918 22.098 29.142 1.00 0.00 ATOM 586 CB ALA 79 24.837 21.133 29.879 1.00 0.00 ATOM 587 O ALA 79 23.633 23.824 30.794 1.00 0.00 ATOM 588 C ALA 79 23.119 22.920 30.150 1.00 0.00 ATOM 589 N PHE 80 21.840 22.593 30.237 1.00 0.00 ATOM 590 CA PHE 80 20.926 23.194 31.219 1.00 0.00 ATOM 591 CB PHE 80 19.670 23.732 30.533 1.00 0.00 ATOM 592 CG PHE 80 19.981 24.907 29.605 1.00 0.00 ATOM 593 CD1 PHE 80 20.288 24.678 28.268 1.00 0.00 ATOM 594 CD2 PHE 80 19.945 26.204 30.109 1.00 0.00 ATOM 595 CE1 PHE 80 20.551 25.753 27.444 1.00 0.00 ATOM 596 CE2 PHE 80 20.216 27.282 29.279 1.00 0.00 ATOM 597 CZ PHE 80 20.500 27.046 27.961 1.00 0.00 ATOM 598 O PHE 80 20.078 21.040 31.848 1.00 0.00 ATOM 599 C PHE 80 20.526 22.128 32.220 1.00 0.00 ATOM 600 N THR 81 20.779 22.430 33.488 1.00 0.00 ATOM 601 CA THR 81 20.311 21.556 34.568 1.00 0.00 ATOM 602 CB THR 81 21.370 21.275 35.640 1.00 0.00 ATOM 603 CG2 THR 81 20.841 20.229 36.631 1.00 0.00 ATOM 604 OG1 THR 81 22.606 20.873 35.043 1.00 0.00 ATOM 605 O THR 81 19.200 23.372 35.683 1.00 0.00 ATOM 606 C THR 81 19.111 22.227 35.221 1.00 0.00 ATOM 607 N PHE 82 18.106 21.401 35.423 1.00 0.00 ATOM 608 CA PHE 82 16.846 21.829 36.031 1.00 0.00 ATOM 609 CB PHE 82 15.685 21.337 35.161 1.00 0.00 ATOM 610 CG PHE 82 15.760 21.863 33.735 1.00 0.00 ATOM 611 CD1 PHE 82 16.183 21.014 32.717 1.00 0.00 ATOM 612 CD2 PHE 82 15.414 23.183 33.446 1.00 0.00 ATOM 613 CE1 PHE 82 16.253 21.482 31.415 1.00 0.00 ATOM 614 CE2 PHE 82 15.485 23.642 32.142 1.00 0.00 ATOM 615 CZ PHE 82 15.902 22.793 31.116 1.00 0.00 ATOM 616 O PHE 82 17.691 20.717 38.009 1.00 0.00 ATOM 617 C PHE 82 16.750 21.300 37.461 1.00 0.00 ATOM 618 N SER 83 15.581 21.506 38.044 1.00 0.00 ATOM 619 CA SER 83 15.309 21.033 39.416 1.00 0.00 ATOM 620 CB SER 83 14.228 21.861 40.111 1.00 0.00 ATOM 621 OG SER 83 14.595 23.239 40.094 1.00 0.00 ATOM 622 O SER 83 15.192 18.828 40.354 1.00 0.00 ATOM 623 C SER 83 14.886 19.568 39.429 1.00 0.00 ATOM 624 N CYS 84 14.089 19.179 38.447 1.00 0.00 ATOM 625 CA CYS 84 13.624 17.797 38.336 1.00 0.00 ATOM 626 CB CYS 84 12.122 17.723 38.623 1.00 0.00 ATOM 627 SG CYS 84 11.754 18.310 40.324 1.00 0.00 ATOM 628 O CYS 84 14.006 17.919 35.964 1.00 0.00 ATOM 629 C CYS 84 13.977 17.220 36.970 1.00 0.00 ATOM 630 N GLN 85 14.107 15.905 36.982 1.00 0.00 ATOM 631 CA GLN 85 14.406 15.114 35.774 1.00 0.00 ATOM 632 CB GLN 85 14.604 13.680 36.284 1.00 0.00 ATOM 633 CG GLN 85 13.320 12.878 36.184 1.00 0.00 ATOM 634 CD GLN 85 13.127 11.823 37.239 1.00 0.00 ATOM 635 OE1 GLN 85 13.819 11.556 38.209 1.00 0.00 ATOM 636 NE2 GLN 85 11.976 11.277 37.065 1.00 0.00 ATOM 637 O GLN 85 13.532 15.215 33.509 1.00 0.00 ATOM 638 C GLN 85 13.302 15.305 34.714 1.00 0.00 ATOM 639 N ALA 86 12.085 15.558 35.199 1.00 0.00 ATOM 640 CA ALA 86 10.895 15.754 34.363 1.00 0.00 ATOM 641 CB ALA 86 9.651 15.935 35.223 1.00 0.00 ATOM 642 O ALA 86 10.739 16.854 32.253 1.00 0.00 ATOM 643 C ALA 86 11.024 16.960 33.444 1.00 0.00 ATOM 644 N GLU 87 11.625 18.030 33.975 1.00 0.00 ATOM 645 CA GLU 87 11.900 19.241 33.197 1.00 0.00 ATOM 646 CB GLU 87 12.392 20.376 34.094 1.00 0.00 ATOM 647 CG GLU 87 11.317 20.835 35.085 1.00 0.00 ATOM 648 CD GLU 87 9.938 20.963 34.432 1.00 0.00 ATOM 649 OE1 GLU 87 9.851 21.546 33.336 1.00 0.00 ATOM 650 OE2 GLU 87 9.043 20.237 34.894 1.00 0.00 ATOM 651 O GLU 87 12.697 19.373 30.930 1.00 0.00 ATOM 652 C GLU 87 12.910 18.998 32.079 1.00 0.00 ATOM 653 N MET 88 13.898 18.167 32.416 1.00 0.00 ATOM 654 CA MET 88 14.899 17.694 31.457 1.00 0.00 ATOM 655 CB MET 88 15.873 16.769 32.179 1.00 0.00 ATOM 656 CG MET 88 16.962 16.264 31.223 1.00 0.00 ATOM 657 SD MET 88 18.023 14.968 31.944 1.00 0.00 ATOM 658 CE MET 88 16.820 13.664 31.974 1.00 0.00 ATOM 659 O MET 88 14.496 17.261 29.131 1.00 0.00 ATOM 660 C MET 88 14.232 16.948 30.285 1.00 0.00 ATOM 661 N ILE 89 13.370 15.994 30.627 1.00 0.00 ATOM 662 CA ILE 89 12.614 15.202 29.625 1.00 0.00 ATOM 663 CB ILE 89 11.727 14.125 30.294 1.00 0.00 ATOM 664 CG1 ILE 89 12.618 13.101 31.007 1.00 0.00 ATOM 665 CG2 ILE 89 10.809 13.422 29.279 1.00 0.00 ATOM 666 CD1 ILE 89 11.808 12.184 31.931 1.00 0.00 ATOM 667 O ILE 89 11.772 16.001 27.527 1.00 0.00 ATOM 668 C ILE 89 11.752 16.121 28.746 1.00 0.00 ATOM 669 N ILE 90 11.040 17.048 29.401 1.00 0.00 ATOM 670 CA ILE 90 10.189 18.025 28.688 1.00 0.00 ATOM 671 CB ILE 90 9.491 18.989 29.659 1.00 0.00 ATOM 672 CG1 ILE 90 8.527 18.232 30.573 1.00 0.00 ATOM 673 CG2 ILE 90 8.705 20.059 28.880 1.00 0.00 ATOM 674 CD1 ILE 90 7.974 19.046 31.744 1.00 0.00 ATOM 675 O ILE 90 10.716 18.856 26.483 1.00 0.00 ATOM 676 C ILE 90 11.043 18.802 27.672 1.00 0.00 ATOM 677 N PHE 91 12.189 19.283 28.152 1.00 0.00 ATOM 678 CA PHE 91 13.126 20.049 27.325 1.00 0.00 ATOM 679 CB PHE 91 14.255 20.578 28.199 1.00 0.00 ATOM 680 CG PHE 91 15.222 21.385 27.340 1.00 0.00 ATOM 681 CD1 PHE 91 14.935 22.694 26.989 1.00 0.00 ATOM 682 CD2 PHE 91 16.385 20.804 26.921 1.00 0.00 ATOM 683 CE1 PHE 91 15.818 23.443 26.218 1.00 0.00 ATOM 684 CE2 PHE 91 17.254 21.565 26.187 1.00 0.00 ATOM 685 CZ PHE 91 16.998 22.869 25.824 1.00 0.00 ATOM 686 O PHE 91 13.710 19.651 25.033 1.00 0.00 ATOM 687 C PHE 91 13.680 19.200 26.175 1.00 0.00 ATOM 688 N GLU 92 14.030 17.956 26.496 1.00 0.00 ATOM 689 CA GLU 92 14.524 16.987 25.495 1.00 0.00 ATOM 690 CB GLU 92 14.890 15.677 26.182 1.00 0.00 ATOM 691 CG GLU 92 15.666 14.755 25.244 1.00 0.00 ATOM 692 CD GLU 92 15.730 13.332 25.786 1.00 0.00 ATOM 693 OE1 GLU 92 15.613 13.130 27.018 1.00 0.00 ATOM 694 OE2 GLU 92 15.885 12.425 24.952 1.00 0.00 ATOM 695 O GLU 92 13.757 17.075 23.246 1.00 0.00 ATOM 696 C GLU 92 13.485 16.782 24.397 1.00 0.00 ATOM 697 N LEU 93 12.244 16.591 24.832 1.00 0.00 ATOM 698 CA LEU 93 11.097 16.459 23.920 1.00 0.00 ATOM 699 CB LEU 93 9.853 16.064 24.731 1.00 0.00 ATOM 700 CG LEU 93 8.556 16.050 23.917 1.00 0.00 ATOM 701 CD1 LEU 93 8.666 15.162 22.682 1.00 0.00 ATOM 702 CD2 LEU 93 7.391 15.582 24.772 1.00 0.00 ATOM 703 O LEU 93 10.828 17.604 21.830 1.00 0.00 ATOM 704 C LEU 93 10.866 17.708 23.052 1.00 0.00 ATOM 705 N SER 94 10.823 18.861 23.698 1.00 0.00 ATOM 706 CA SER 94 10.604 20.149 22.993 1.00 0.00 ATOM 707 CB SER 94 10.476 21.291 23.992 1.00 0.00 ATOM 708 OG SER 94 10.080 22.489 23.328 1.00 0.00 ATOM 709 O SER 94 11.519 20.816 20.881 1.00 0.00 ATOM 710 C SER 94 11.750 20.483 22.034 1.00 0.00 ATOM 711 N LEU 95 12.979 20.229 22.482 1.00 0.00 ATOM 712 CA LEU 95 14.150 20.430 21.626 1.00 0.00 ATOM 713 CB LEU 95 15.408 20.363 22.462 1.00 0.00 ATOM 714 CG LEU 95 16.639 20.690 21.626 1.00 0.00 ATOM 715 CD1 LEU 95 16.578 22.043 20.931 1.00 0.00 ATOM 716 CD2 LEU 95 17.771 20.712 22.614 1.00 0.00 ATOM 717 O LEU 95 14.728 19.846 19.380 1.00 0.00 ATOM 718 C LEU 95 14.216 19.488 20.432 1.00 0.00 ATOM 719 N ARG 96 13.585 18.328 20.600 1.00 0.00 ATOM 720 CA ARG 96 13.455 17.341 19.520 1.00 0.00 ATOM 721 CB ARG 96 12.663 16.123 19.978 1.00 0.00 ATOM 722 CG ARG 96 13.471 15.282 20.949 1.00 0.00 ATOM 723 CD ARG 96 12.589 14.161 21.441 1.00 0.00 ATOM 724 NE ARG 96 13.320 13.325 22.397 1.00 0.00 ATOM 725 CZ ARG 96 12.826 12.206 22.924 1.00 0.00 ATOM 726 NH1 ARG 96 13.482 11.476 23.787 1.00 0.00 ATOM 727 NH2 ARG 96 11.573 11.855 22.703 1.00 0.00 ATOM 728 O ARG 96 13.228 17.850 17.198 1.00 0.00 ATOM 729 C ARG 96 12.750 17.953 18.320 1.00 0.00 ATOM 730 N SER 97 11.595 18.566 18.543 1.00 0.00 ATOM 731 CA SER 97 10.911 19.245 17.426 1.00 0.00 ATOM 732 CB SER 97 9.488 19.619 17.821 1.00 0.00 ATOM 733 OG SER 97 9.515 20.470 18.954 1.00 0.00 ATOM 734 O SER 97 11.477 20.822 15.697 1.00 0.00 ATOM 735 C SER 97 11.691 20.446 16.846 1.00 0.00 ATOM 736 N LEU 98 12.630 20.962 17.639 1.00 0.00 ATOM 737 CA LEU 98 13.501 22.062 17.192 1.00 0.00 ATOM 738 CB LEU 98 13.967 22.864 18.391 1.00 0.00 ATOM 739 CG LEU 98 12.772 23.293 19.217 1.00 0.00 ATOM 740 CD1 LEU 98 13.328 23.447 20.608 1.00 0.00 ATOM 741 CD2 LEU 98 12.096 24.569 18.685 1.00 0.00 ATOM 742 O LEU 98 14.934 20.322 16.369 1.00 0.00 ATOM 743 C LEU 98 14.733 21.531 16.479 1.00 0.00 ATOM 744 N ALA 99 15.477 22.472 15.895 1.00 0.00 ATOM 745 CA ALA 99 16.697 22.141 15.152 1.00 0.00 ATOM 746 CB ALA 99 17.202 23.422 14.495 1.00 0.00 ATOM 747 O ALA 99 17.618 21.365 17.228 1.00 0.00 ATOM 748 C ALA 99 17.806 21.480 16.006 1.00 0.00 TER END