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 1 Thu Jun 26 12:15:37 2008 MODEL 1 PARENT 2jz5_A REMARK 7 REMARK 7 ALLPARENTS 2jz5_A ATOM 1 N MET 1 25.978 18.208 14.590 1.00 0.00 ATOM 2 CA MET 1 26.757 17.381 13.650 1.00 0.00 ATOM 3 CB MET 1 27.428 16.223 14.380 1.00 0.00 ATOM 4 CG MET 1 28.400 16.667 15.456 1.00 0.00 ATOM 5 SD MET 1 29.168 15.270 16.341 1.00 0.00 ATOM 6 CE MET 1 28.075 15.208 17.736 1.00 0.00 ATOM 7 O MET 1 24.612 16.920 12.678 1.00 0.00 ATOM 8 C MET 1 25.829 16.741 12.623 1.00 0.00 ATOM 9 N LYS 2 26.408 16.034 11.637 1.00 0.00 ATOM 10 CA LYS 2 25.618 15.364 10.577 1.00 0.00 ATOM 11 CB LYS 2 26.544 14.770 9.514 1.00 0.00 ATOM 12 CG LYS 2 27.276 15.873 8.748 1.00 0.00 ATOM 13 CD LYS 2 28.238 15.243 7.749 1.00 0.00 ATOM 14 CE LYS 2 28.877 16.321 6.878 1.00 0.00 ATOM 15 NZ LYS 2 29.720 15.707 5.850 1.00 0.00 ATOM 16 O LYS 2 23.546 14.193 10.889 1.00 0.00 ATOM 17 C LYS 2 24.741 14.267 11.174 1.00 0.00 ATOM 18 N ASP 3 25.342 13.406 11.992 1.00 0.00 ATOM 19 CA ASP 3 24.591 12.290 12.638 1.00 0.00 ATOM 20 CB ASP 3 25.549 11.429 13.465 1.00 0.00 ATOM 21 CG ASP 3 26.292 12.118 14.599 1.00 0.00 ATOM 22 OD1 ASP 3 26.748 13.278 14.442 1.00 0.00 ATOM 23 OD2 ASP 3 26.233 11.498 15.673 1.00 0.00 ATOM 24 O ASP 3 22.307 12.228 13.442 1.00 0.00 ATOM 25 C ASP 3 23.386 12.821 13.469 1.00 0.00 ATOM 26 N VAL 4 23.595 13.903 14.212 1.00 0.00 ATOM 27 CA VAL 4 22.530 14.481 15.024 1.00 0.00 ATOM 28 CB VAL 4 22.902 15.641 15.923 1.00 0.00 ATOM 29 CG1 VAL 4 23.953 15.198 16.965 1.00 0.00 ATOM 30 CG2 VAL 4 23.337 16.857 15.167 1.00 0.00 ATOM 31 O VAL 4 20.220 14.766 14.412 1.00 0.00 ATOM 32 C VAL 4 21.403 14.943 14.100 1.00 0.00 ATOM 33 N VAL 5 21.753 15.467 12.933 1.00 0.00 ATOM 34 CA VAL 5 20.777 15.945 11.964 1.00 0.00 ATOM 35 CB VAL 5 21.498 16.755 10.825 1.00 0.00 ATOM 36 CG1 VAL 5 20.512 17.097 9.721 1.00 0.00 ATOM 37 CG2 VAL 5 22.111 18.024 11.384 1.00 0.00 ATOM 38 O VAL 5 18.745 14.867 11.282 1.00 0.00 ATOM 39 C VAL 5 19.960 14.760 11.456 1.00 0.00 ATOM 40 N ASP 6 20.637 13.652 11.145 1.00 0.00 ATOM 41 CA ASP 6 19.974 12.439 10.666 1.00 0.00 ATOM 42 CB ASP 6 20.965 11.357 10.218 1.00 0.00 ATOM 43 CG ASP 6 21.799 11.701 8.982 1.00 0.00 ATOM 44 OD1 ASP 6 21.430 12.642 8.238 1.00 0.00 ATOM 45 OD2 ASP 6 22.852 11.053 8.797 1.00 0.00 ATOM 46 O ASP 6 17.811 11.693 11.397 1.00 0.00 ATOM 47 C ASP 6 18.990 11.886 11.701 1.00 0.00 ATOM 48 N LYS 7 19.413 11.954 12.994 1.00 0.00 ATOM 49 CA LYS 7 18.513 11.576 14.077 1.00 0.00 ATOM 50 CB LYS 7 19.270 11.776 15.385 1.00 0.00 ATOM 51 CG LYS 7 18.418 11.429 16.603 1.00 0.00 ATOM 52 CD LYS 7 19.204 11.623 17.897 1.00 0.00 ATOM 53 CE LYS 7 18.348 11.277 19.104 1.00 0.00 ATOM 54 NZ LYS 7 19.114 11.445 20.350 1.00 0.00 ATOM 55 O LYS 7 16.211 12.104 14.498 1.00 0.00 ATOM 56 C LYS 7 17.305 12.506 14.096 1.00 0.00 ATOM 57 N CYS 8 17.516 13.763 13.719 1.00 0.00 ATOM 58 CA CYS 8 16.426 14.744 13.695 1.00 0.00 ATOM 59 CB CYS 8 16.868 15.985 14.478 1.00 0.00 ATOM 60 SG CYS 8 18.258 16.902 13.720 1.00 0.00 ATOM 61 O CYS 8 15.018 15.824 12.029 1.00 0.00 ATOM 62 C CYS 8 15.819 14.916 12.254 1.00 0.00 ATOM 63 N SER 9 16.106 13.976 11.360 1.00 0.00 ATOM 64 CA SER 9 15.588 14.043 9.997 1.00 0.00 ATOM 65 CB SER 9 16.111 12.922 9.102 1.00 0.00 ATOM 66 OG SER 9 15.439 11.693 9.353 1.00 0.00 ATOM 67 O SER 9 13.597 14.631 8.823 1.00 0.00 ATOM 68 C SER 9 14.068 14.227 9.876 1.00 0.00 ATOM 69 N THR 10 13.352 13.916 10.956 1.00 0.00 ATOM 70 CA THR 10 11.884 14.057 10.956 1.00 0.00 ATOM 71 CB THR 10 11.311 13.061 11.961 1.00 0.00 ATOM 72 CG2 THR 10 11.850 11.657 11.676 1.00 0.00 ATOM 73 OG1 THR 10 11.681 13.447 13.289 1.00 0.00 ATOM 74 O THR 10 10.271 15.833 10.996 1.00 0.00 ATOM 75 C THR 10 11.400 15.458 11.317 1.00 0.00 ATOM 76 N LYS 11 12.272 16.247 11.936 1.00 0.00 ATOM 77 CA LYS 11 11.917 17.638 12.337 1.00 0.00 ATOM 78 CB LYS 11 12.322 17.883 13.790 1.00 0.00 ATOM 79 CG LYS 11 11.826 16.844 14.794 1.00 0.00 ATOM 80 CD LYS 11 10.352 16.486 14.625 1.00 0.00 ATOM 81 CE LYS 11 9.485 17.700 14.919 1.00 0.00 ATOM 82 NZ LYS 11 9.199 17.826 16.347 1.00 0.00 ATOM 83 O LYS 11 13.653 18.240 10.815 1.00 0.00 ATOM 84 C LYS 11 12.780 18.625 11.594 1.00 0.00 ATOM 85 N GLY 12 12.512 19.911 11.797 1.00 0.00 ATOM 86 CA GLY 12 13.278 20.958 11.132 1.00 0.00 ATOM 87 O GLY 12 14.487 21.886 12.984 1.00 0.00 ATOM 88 C GLY 12 14.537 21.173 11.983 1.00 0.00 ATOM 89 N CYS 13 15.690 20.768 11.455 1.00 0.00 ATOM 90 CA CYS 13 16.947 20.928 12.178 1.00 0.00 ATOM 91 CB CYS 13 17.633 19.441 12.208 1.00 0.00 ATOM 92 SG CYS 13 16.486 18.031 12.268 1.00 0.00 ATOM 93 O CYS 13 18.495 22.387 11.070 1.00 0.00 ATOM 94 C CYS 13 17.583 22.283 11.890 1.00 0.00 ATOM 95 N ALA 14 17.137 23.313 12.606 1.00 0.00 ATOM 96 CA ALA 14 17.682 24.681 12.418 1.00 0.00 ATOM 97 CB ALA 14 16.941 25.648 13.312 1.00 0.00 ATOM 98 O ALA 14 19.919 25.468 12.061 1.00 0.00 ATOM 99 C ALA 14 19.165 24.789 12.758 1.00 0.00 ATOM 100 N ILE 15 19.580 24.116 13.827 1.00 0.00 ATOM 101 CA ILE 15 20.998 24.142 14.253 1.00 0.00 ATOM 102 CB ILE 15 21.185 25.000 15.525 1.00 0.00 ATOM 103 CG1 ILE 15 22.683 25.149 15.816 1.00 0.00 ATOM 104 CG2 ILE 15 20.490 24.353 16.706 1.00 0.00 ATOM 105 CD1 ILE 15 23.451 25.880 14.714 1.00 0.00 ATOM 106 O ILE 15 20.627 21.911 14.996 1.00 0.00 ATOM 107 C ILE 15 21.438 22.753 14.608 1.00 0.00 ATOM 108 N ASP 16 22.736 22.497 14.480 1.00 0.00 ATOM 109 CA ASP 16 23.283 21.184 14.798 1.00 0.00 ATOM 110 CB ASP 16 24.743 21.088 14.388 1.00 0.00 ATOM 111 CG ASP 16 25.040 20.992 12.912 1.00 0.00 ATOM 112 OD1 ASP 16 24.145 20.621 12.120 1.00 0.00 ATOM 113 OD2 ASP 16 26.198 21.320 12.537 1.00 0.00 ATOM 114 O ASP 16 23.087 21.932 17.089 1.00 0.00 ATOM 115 C ASP 16 23.131 20.972 16.313 1.00 0.00 ATOM 116 N ILE 17 23.038 19.695 16.708 1.00 0.00 ATOM 117 CA ILE 17 22.626 19.359 18.039 1.00 0.00 ATOM 118 CB ILE 17 21.188 18.858 18.179 1.00 0.00 ATOM 119 CG1 ILE 17 20.894 17.657 17.262 1.00 0.00 ATOM 120 CG2 ILE 17 20.239 20.051 18.027 1.00 0.00 ATOM 121 CD1 ILE 17 19.581 16.920 17.543 1.00 0.00 ATOM 122 O ILE 17 24.510 17.875 18.240 1.00 0.00 ATOM 123 C ILE 17 23.477 18.302 18.754 1.00 0.00 ATOM 124 N GLY 18 22.996 17.835 19.903 1.00 0.00 ATOM 125 CA GLY 18 23.647 16.751 20.631 1.00 0.00 ATOM 126 O GLY 18 23.651 17.778 22.799 1.00 0.00 ATOM 127 C GLY 18 23.126 16.955 22.049 1.00 0.00 ATOM 128 N THR 19 22.093 16.203 22.416 1.00 0.00 ATOM 129 CA THR 19 21.522 16.314 23.737 1.00 0.00 ATOM 130 CB THR 19 19.991 16.451 23.633 1.00 0.00 ATOM 131 CG2 THR 19 19.381 16.661 25.018 1.00 0.00 ATOM 132 OG1 THR 19 19.666 17.571 22.800 1.00 0.00 ATOM 133 O THR 19 21.379 13.944 24.093 1.00 0.00 ATOM 134 C THR 19 21.694 15.040 24.560 1.00 0.00 ATOM 135 N VAL 20 22.191 15.187 25.784 1.00 0.00 ATOM 136 CA VAL 20 22.391 14.046 26.649 1.00 0.00 ATOM 137 CB VAL 20 23.845 13.774 27.010 1.00 0.00 ATOM 138 CG1 VAL 20 23.976 12.639 28.018 1.00 0.00 ATOM 139 CG2 VAL 20 24.628 13.476 25.742 1.00 0.00 ATOM 140 O VAL 20 21.520 15.406 28.452 1.00 0.00 ATOM 141 C VAL 20 21.509 14.305 27.902 1.00 0.00 ATOM 142 N ILE 21 20.762 13.292 28.332 1.00 0.00 ATOM 143 CA ILE 21 19.901 13.430 29.501 1.00 0.00 ATOM 144 CB ILE 21 18.517 12.882 29.085 1.00 0.00 ATOM 145 CG1 ILE 21 17.858 13.732 28.000 1.00 0.00 ATOM 146 CG2 ILE 21 17.588 12.716 30.300 1.00 0.00 ATOM 147 CD1 ILE 21 16.614 13.025 27.454 1.00 0.00 ATOM 148 O ILE 21 20.524 11.344 30.489 1.00 0.00 ATOM 149 C ILE 21 20.467 12.565 30.631 1.00 0.00 ATOM 150 N ASP 22 20.683 13.213 31.772 1.00 0.00 ATOM 151 CA ASP 22 21.065 12.524 33.012 1.00 0.00 ATOM 152 CB ASP 22 22.267 13.230 33.665 1.00 0.00 ATOM 153 CG ASP 22 23.560 13.072 32.879 1.00 0.00 ATOM 154 OD1 ASP 22 23.567 12.336 31.869 1.00 0.00 ATOM 155 OD2 ASP 22 24.574 13.680 33.279 1.00 0.00 ATOM 156 O ASP 22 19.498 13.521 34.554 1.00 0.00 ATOM 157 C ASP 22 19.847 12.498 33.965 1.00 0.00 ATOM 158 N ASN 23 19.164 11.360 34.037 1.00 0.00 ATOM 159 CA ASN 23 18.001 11.229 34.908 1.00 0.00 ATOM 160 CB ASN 23 17.885 9.546 35.000 1.00 0.00 ATOM 161 CG ASN 23 18.125 8.713 33.753 1.00 0.00 ATOM 162 ND2 ASN 23 17.692 9.242 32.653 1.00 0.00 ATOM 163 OD1 ASN 23 19.022 7.879 33.765 1.00 0.00 ATOM 164 O ASN 23 17.541 11.961 37.143 1.00 0.00 ATOM 165 C ASN 23 18.325 11.380 36.389 1.00 0.00 ATOM 166 N ASP 24 19.468 10.816 36.825 1.00 0.00 ATOM 167 CA ASP 24 19.877 10.885 38.224 1.00 0.00 ATOM 168 CB ASP 24 21.218 10.179 38.432 1.00 0.00 ATOM 169 CG ASP 24 21.149 8.660 38.355 1.00 0.00 ATOM 170 OD1 ASP 24 20.062 8.134 38.371 1.00 0.00 ATOM 171 OD2 ASP 24 22.164 8.049 38.123 1.00 0.00 ATOM 172 O ASP 24 19.650 12.605 39.879 1.00 0.00 ATOM 173 C ASP 24 20.010 12.315 38.740 1.00 0.00 ATOM 174 N ASN 25 20.540 13.211 37.898 1.00 0.00 ATOM 175 CA ASN 25 20.741 14.596 38.300 1.00 0.00 ATOM 176 CB ASN 25 22.083 15.148 37.857 1.00 0.00 ATOM 177 CG ASN 25 23.257 14.525 38.557 1.00 0.00 ATOM 178 ND2 ASN 25 24.153 13.974 37.779 1.00 0.00 ATOM 179 OD1 ASN 25 23.388 14.607 39.784 1.00 0.00 ATOM 180 O ASN 25 19.569 16.670 38.167 1.00 0.00 ATOM 181 C ASN 25 19.673 15.523 37.732 1.00 0.00 ATOM 182 N CYS 26 18.706 14.954 37.026 1.00 0.00 ATOM 183 CA CYS 26 17.616 15.746 36.429 1.00 0.00 ATOM 184 CB CYS 26 16.402 15.090 37.525 1.00 0.00 ATOM 185 SG CYS 26 16.506 16.030 39.056 1.00 0.00 ATOM 186 O CYS 26 17.806 18.038 35.747 1.00 0.00 ATOM 187 C CYS 26 18.200 16.883 35.596 1.00 0.00 ATOM 188 N THR 27 19.141 16.551 34.715 1.00 0.00 ATOM 189 CA THR 27 19.770 17.559 33.860 1.00 0.00 ATOM 190 CB THR 27 21.118 18.036 34.432 1.00 0.00 ATOM 191 CG2 THR 27 22.121 16.893 34.461 1.00 0.00 ATOM 192 OG1 THR 27 21.634 19.099 33.621 1.00 0.00 ATOM 193 O THR 27 20.571 16.092 32.136 1.00 0.00 ATOM 194 C THR 27 20.132 17.209 32.420 1.00 0.00 ATOM 195 N SER 28 19.929 18.155 31.509 1.00 0.00 ATOM 196 CA SER 28 20.233 17.926 30.138 1.00 0.00 ATOM 197 CB SER 28 18.962 18.148 29.343 1.00 0.00 ATOM 198 OG SER 28 19.168 17.990 27.966 1.00 0.00 ATOM 199 O SER 28 21.188 20.021 29.563 1.00 0.00 ATOM 200 C SER 28 21.352 18.803 29.601 1.00 0.00 ATOM 201 N LYS 29 22.174 18.198 28.844 1.00 0.00 ATOM 202 CA LYS 29 23.302 18.897 28.243 1.00 0.00 ATOM 203 CB LYS 29 24.622 18.343 28.864 1.00 0.00 ATOM 204 CG LYS 29 24.653 18.308 30.381 1.00 0.00 ATOM 205 CD LYS 29 25.936 17.684 30.894 1.00 0.00 ATOM 206 CE LYS 29 25.920 17.617 32.412 1.00 0.00 ATOM 207 NZ LYS 29 27.196 17.082 32.969 1.00 0.00 ATOM 208 O LYS 29 22.774 18.052 26.080 1.00 0.00 ATOM 209 C LYS 29 23.087 19.031 26.745 1.00 0.00 ATOM 210 N PHE 30 23.372 20.176 26.275 1.00 0.00 ATOM 211 CA PHE 30 23.198 20.410 24.848 1.00 0.00 ATOM 212 CB PHE 30 22.106 21.447 24.587 1.00 0.00 ATOM 213 CG PHE 30 21.814 21.668 23.130 1.00 0.00 ATOM 214 CD1 PHE 30 21.035 20.765 22.421 1.00 0.00 ATOM 215 CD2 PHE 30 22.317 22.775 22.466 1.00 0.00 ATOM 216 CE1 PHE 30 20.766 20.966 21.080 1.00 0.00 ATOM 217 CE2 PHE 30 22.047 22.980 21.127 1.00 0.00 ATOM 218 CZ PHE 30 21.271 22.074 20.433 1.00 0.00 ATOM 219 O PHE 30 25.331 21.480 24.869 1.00 0.00 ATOM 220 C PHE 30 24.503 20.887 24.187 1.00 0.00 ATOM 221 N SER 31 24.796 20.328 23.037 1.00 0.00 ATOM 222 CA SER 31 26.005 20.752 22.328 1.00 0.00 ATOM 223 CB SER 31 26.952 19.575 22.203 1.00 0.00 ATOM 224 OG SER 31 28.114 19.908 21.491 1.00 0.00 ATOM 225 O SER 31 25.039 20.498 20.147 1.00 0.00 ATOM 226 C SER 31 25.590 21.253 20.948 1.00 0.00 ATOM 227 N ARG 32 25.856 22.526 20.674 1.00 0.00 ATOM 228 CA ARG 32 25.507 23.103 19.392 1.00 0.00 ATOM 229 CB ARG 32 24.752 24.416 19.534 1.00 0.00 ATOM 230 CG ARG 32 25.534 25.535 20.202 1.00 0.00 ATOM 231 CD ARG 32 24.726 26.738 20.528 1.00 0.00 ATOM 232 NE ARG 32 23.677 26.511 21.510 1.00 0.00 ATOM 233 CZ ARG 32 23.851 26.579 22.844 1.00 0.00 ATOM 234 NH1 ARG 32 25.035 26.829 23.361 1.00 0.00 ATOM 235 NH2 ARG 32 22.805 26.365 23.621 1.00 0.00 ATOM 236 O ARG 32 27.854 23.388 19.063 1.00 0.00 ATOM 237 C ARG 32 26.751 23.214 18.543 1.00 0.00 ATOM 238 N PHE 33 26.570 23.191 17.227 1.00 0.00 ATOM 239 CA PHE 33 27.697 23.294 16.307 1.00 0.00 ATOM 240 CB PHE 33 28.046 21.962 15.633 1.00 0.00 ATOM 241 CG PHE 33 28.397 20.876 16.606 1.00 0.00 ATOM 242 CD1 PHE 33 29.668 20.800 17.114 1.00 0.00 ATOM 243 CD2 PHE 33 27.454 19.970 17.046 1.00 0.00 ATOM 244 CE1 PHE 33 30.009 19.830 18.008 1.00 0.00 ATOM 245 CE2 PHE 33 27.803 18.976 17.958 1.00 0.00 ATOM 246 CZ PHE 33 29.078 18.941 18.470 1.00 0.00 ATOM 247 O PHE 33 26.054 24.364 14.940 1.00 0.00 ATOM 248 C PHE 33 27.254 24.188 15.157 1.00 0.00 ATOM 249 N PHE 34 28.191 24.949 14.601 1.00 0.00 ATOM 250 CA PHE 34 27.880 25.841 13.490 1.00 0.00 ATOM 251 CB PHE 34 26.643 26.724 13.380 1.00 0.00 ATOM 252 CG PHE 34 25.759 26.076 12.314 1.00 0.00 ATOM 253 CD1 PHE 34 25.657 24.689 12.206 1.00 0.00 ATOM 254 CD2 PHE 34 25.074 26.893 11.444 1.00 0.00 ATOM 255 CE1 PHE 34 24.847 24.108 11.257 1.00 0.00 ATOM 256 CE2 PHE 34 24.248 26.301 10.480 1.00 0.00 ATOM 257 CZ PHE 34 24.139 24.921 10.397 1.00 0.00 ATOM 258 O PHE 34 30.248 26.315 13.603 1.00 0.00 ATOM 259 C PHE 34 29.189 26.450 12.970 1.00 0.00 ATOM 260 N ALA 35 29.016 27.333 11.974 1.00 0.00 ATOM 261 CA ALA 35 30.158 27.969 11.332 1.00 0.00 ATOM 262 CB ALA 35 29.826 28.290 9.877 1.00 0.00 ATOM 263 O ALA 35 31.843 29.629 11.794 1.00 0.00 ATOM 264 C ALA 35 30.671 29.286 11.952 1.00 0.00 ATOM 265 N THR 36 29.828 29.946 12.739 1.00 0.00 ATOM 266 CA THR 36 30.214 31.200 13.377 1.00 0.00 ATOM 267 CB THR 36 29.798 32.460 12.533 1.00 0.00 ATOM 268 CG2 THR 36 30.080 32.273 11.055 1.00 0.00 ATOM 269 OG1 THR 36 28.377 32.639 12.592 1.00 0.00 ATOM 270 O THR 36 28.626 30.953 15.104 1.00 0.00 ATOM 271 C THR 36 29.682 31.465 14.729 1.00 0.00 ATOM 272 N ARG 37 30.278 32.442 15.407 1.00 0.00 ATOM 273 CA ARG 37 29.844 32.806 16.751 1.00 0.00 ATOM 274 CB ARG 37 30.766 34.214 17.004 1.00 0.00 ATOM 275 CG ARG 37 31.998 34.328 16.164 1.00 0.00 ATOM 276 CD ARG 37 32.592 35.707 16.167 1.00 0.00 ATOM 277 NE ARG 37 32.879 36.120 17.513 1.00 0.00 ATOM 278 CZ ARG 37 33.938 35.765 18.229 1.00 0.00 ATOM 279 NH1 ARG 37 34.855 34.950 17.733 1.00 0.00 ATOM 280 NH2 ARG 37 34.086 36.225 19.465 1.00 0.00 ATOM 281 O ARG 37 27.776 33.260 17.879 1.00 0.00 ATOM 282 C ARG 37 28.476 33.465 16.887 1.00 0.00 ATOM 283 N GLU 38 28.097 34.258 15.890 1.00 0.00 ATOM 284 CA GLU 38 26.830 34.923 15.919 1.00 0.00 ATOM 285 CB GLU 38 26.703 35.889 14.740 1.00 0.00 ATOM 286 CG GLU 38 27.581 37.128 14.846 1.00 0.00 ATOM 287 CD GLU 38 27.502 37.962 13.597 1.00 0.00 ATOM 288 OE1 GLU 38 26.853 37.547 12.668 1.00 0.00 ATOM 289 OE2 GLU 38 27.999 39.065 13.611 1.00 0.00 ATOM 290 O GLU 38 24.757 34.074 16.681 1.00 0.00 ATOM 291 C GLU 38 25.705 33.962 15.903 1.00 0.00 ATOM 292 N GLU 39 25.790 32.982 15.009 1.00 0.00 ATOM 293 CA GLU 39 24.747 31.970 14.895 1.00 0.00 ATOM 294 CB GLU 39 25.011 30.975 13.802 1.00 0.00 ATOM 295 CG GLU 39 24.674 31.540 12.426 1.00 0.00 ATOM 296 CD GLU 39 24.940 30.502 11.369 1.00 0.00 ATOM 297 OE1 GLU 39 23.950 30.070 10.709 1.00 0.00 ATOM 298 OE2 GLU 39 26.141 30.116 11.219 1.00 0.00 ATOM 299 O GLU 39 23.566 30.744 16.604 1.00 0.00 ATOM 300 C GLU 39 24.646 31.091 16.141 1.00 0.00 ATOM 301 N ALA 40 25.801 30.749 16.643 1.00 0.00 ATOM 302 CA ALA 40 25.774 29.914 17.832 1.00 0.00 ATOM 303 CB ALA 40 27.131 29.445 18.199 1.00 0.00 ATOM 304 O ALA 40 24.232 30.008 19.662 1.00 0.00 ATOM 305 C ALA 40 25.074 30.606 18.988 1.00 0.00 ATOM 306 N GLU 41 25.360 31.890 19.173 1.00 0.00 ATOM 307 CA GLU 41 24.744 32.656 20.250 1.00 0.00 ATOM 308 CB GLU 41 25.305 34.048 20.339 1.00 0.00 ATOM 309 CG GLU 41 26.726 33.992 20.871 1.00 0.00 ATOM 310 CD GLU 41 27.358 35.348 21.026 1.00 0.00 ATOM 311 OE1 GLU 41 26.935 36.285 20.334 1.00 0.00 ATOM 312 OE2 GLU 41 28.302 35.474 21.855 1.00 0.00 ATOM 313 O GLU 41 22.509 32.677 21.103 1.00 0.00 ATOM 314 C GLU 41 23.231 32.762 20.113 1.00 0.00 ATOM 315 N SER 42 22.773 32.924 18.897 1.00 0.00 ATOM 316 CA SER 42 21.341 33.022 18.647 1.00 0.00 ATOM 317 CB SER 42 21.055 33.354 17.196 1.00 0.00 ATOM 318 OG SER 42 21.498 34.637 16.851 1.00 0.00 ATOM 319 O SER 42 19.554 31.800 19.684 1.00 0.00 ATOM 320 C SER 42 20.606 31.747 19.041 1.00 0.00 ATOM 321 N PHE 43 21.131 30.628 18.630 1.00 0.00 ATOM 322 CA PHE 43 20.487 29.365 18.967 1.00 0.00 ATOM 323 CB PHE 43 21.173 28.214 18.229 1.00 0.00 ATOM 324 CG PHE 43 20.827 28.137 16.771 1.00 0.00 ATOM 325 CD1 PHE 43 21.706 28.610 15.807 1.00 0.00 ATOM 326 CD2 PHE 43 19.620 27.591 16.356 1.00 0.00 ATOM 327 CE1 PHE 43 21.388 28.541 14.465 1.00 0.00 ATOM 328 CE2 PHE 43 19.301 27.519 15.015 1.00 0.00 ATOM 329 CZ PHE 43 20.185 27.994 14.067 1.00 0.00 ATOM 330 O PHE 43 19.561 28.549 21.025 1.00 0.00 ATOM 331 C PHE 43 20.516 29.092 20.467 1.00 0.00 ATOM 332 N MET 44 21.604 29.485 21.121 1.00 0.00 ATOM 333 CA MET 44 21.729 29.278 22.530 1.00 0.00 ATOM 334 CB MET 44 23.045 29.800 23.067 1.00 0.00 ATOM 335 CG MET 44 23.215 29.658 24.555 1.00 0.00 ATOM 336 SD MET 44 22.696 31.167 25.386 1.00 0.00 ATOM 337 CE MET 44 24.077 32.363 24.853 1.00 0.00 ATOM 338 O MET 44 20.036 29.456 24.208 1.00 0.00 ATOM 339 C MET 44 20.629 30.001 23.277 1.00 0.00 ATOM 340 N THR 45 20.339 31.229 22.859 1.00 0.00 ATOM 341 CA THR 45 19.296 32.020 23.500 1.00 0.00 ATOM 342 CB THR 45 19.198 33.457 22.960 1.00 0.00 ATOM 343 CG2 THR 45 18.069 34.209 23.647 1.00 0.00 ATOM 344 OG1 THR 45 20.431 34.148 23.202 1.00 0.00 ATOM 345 O THR 45 17.088 31.369 24.234 1.00 0.00 ATOM 346 C THR 45 17.911 31.401 23.287 1.00 0.00 ATOM 347 N LYS 46 17.684 30.927 22.103 1.00 0.00 ATOM 348 CA LYS 46 16.407 30.266 21.800 1.00 0.00 ATOM 349 CB LYS 46 16.317 29.773 20.353 1.00 0.00 ATOM 350 CG LYS 46 16.197 30.889 19.328 1.00 0.00 ATOM 351 CD LYS 46 16.109 30.334 17.916 1.00 0.00 ATOM 352 CE LYS 46 16.015 31.450 16.887 1.00 0.00 ATOM 353 NZ LYS 46 15.960 30.919 15.499 1.00 0.00 ATOM 354 O LYS 46 15.190 28.793 23.251 1.00 0.00 ATOM 355 C LYS 46 16.265 29.048 22.707 1.00 0.00 ATOM 356 N LEU 47 17.351 28.299 22.870 1.00 0.00 ATOM 357 CA LEU 47 17.324 27.137 23.704 1.00 0.00 ATOM 358 CB LEU 47 18.677 26.419 23.640 1.00 0.00 ATOM 359 CG LEU 47 18.826 25.407 22.496 1.00 0.00 ATOM 360 CD1 LEU 47 17.769 25.664 21.430 1.00 0.00 ATOM 361 CD2 LEU 47 20.223 25.509 21.905 1.00 0.00 ATOM 362 O LEU 47 16.179 26.871 25.794 1.00 0.00 ATOM 363 C LEU 47 16.988 27.528 25.136 1.00 0.00 ATOM 364 N LYS 48 17.607 28.600 25.619 1.00 0.00 ATOM 365 CA LYS 48 17.358 29.068 26.978 1.00 0.00 ATOM 366 CB LYS 48 18.274 30.255 27.287 1.00 0.00 ATOM 367 CG LYS 48 18.136 30.803 28.701 1.00 0.00 ATOM 368 CD LYS 48 19.128 31.927 28.958 1.00 0.00 ATOM 369 CE LYS 48 18.971 32.497 30.360 1.00 0.00 ATOM 370 NZ LYS 48 19.926 33.609 30.620 1.00 0.00 ATOM 371 O LYS 48 15.302 29.106 28.214 1.00 0.00 ATOM 372 C LYS 48 15.896 29.446 27.190 1.00 0.00 ATOM 373 N GLU 49 15.317 30.150 26.223 1.00 0.00 ATOM 374 CA GLU 49 13.946 30.557 26.325 1.00 0.00 ATOM 375 CB GLU 49 13.556 31.425 25.127 1.00 0.00 ATOM 376 CG GLU 49 14.211 32.798 25.106 1.00 0.00 ATOM 377 CD GLU 49 13.881 33.542 23.841 1.00 0.00 ATOM 378 OE1 GLU 49 13.235 32.975 22.994 1.00 0.00 ATOM 379 OE2 GLU 49 14.177 34.712 23.769 1.00 0.00 ATOM 380 O GLU 49 12.133 29.300 27.216 1.00 0.00 ATOM 381 C GLU 49 13.079 29.340 26.429 1.00 0.00 ATOM 382 N LEU 50 13.396 28.326 25.629 1.00 0.00 ATOM 383 CA LEU 50 12.627 27.087 25.640 1.00 0.00 ATOM 384 CB LEU 50 13.113 26.143 24.534 1.00 0.00 ATOM 385 CG LEU 50 12.226 24.918 24.283 1.00 0.00 ATOM 386 CD1 LEU 50 10.834 25.361 23.850 1.00 0.00 ATOM 387 CD2 LEU 50 12.865 24.035 23.224 1.00 0.00 ATOM 388 O LEU 50 11.678 25.912 27.503 1.00 0.00 ATOM 389 C LEU 50 12.688 26.409 27.006 1.00 0.00 ATOM 390 N ALA 51 13.882 26.349 27.586 1.00 0.00 ATOM 391 CA ALA 51 14.055 25.726 28.890 1.00 0.00 ATOM 392 CB ALA 51 15.515 25.781 29.297 1.00 0.00 ATOM 393 O ALA 51 12.698 25.841 30.865 1.00 0.00 ATOM 394 C ALA 51 13.250 26.463 29.957 1.00 0.00 ATOM 395 N ALA 52 13.186 27.786 29.845 1.00 0.00 ATOM 396 CA ALA 52 12.462 28.554 30.783 1.00 0.00 ATOM 397 CB ALA 52 12.479 30.061 30.416 1.00 0.00 ATOM 398 O ALA 52 10.428 27.927 31.795 1.00 0.00 ATOM 399 C ALA 52 11.046 28.164 30.757 1.00 0.00 ATOM 400 N ALA 53 10.511 28.012 29.550 1.00 0.00 ATOM 401 CA ALA 53 9.115 27.625 29.385 1.00 0.00 ATOM 402 CB ALA 53 8.736 27.546 27.914 1.00 0.00 ATOM 403 O ALA 53 7.902 26.139 30.822 1.00 0.00 ATOM 404 C ALA 53 8.838 26.291 30.031 1.00 0.00 ATOM 405 N ALA 54 9.723 25.307 29.775 1.00 0.00 ATOM 406 CA ALA 54 9.487 23.978 30.270 1.00 0.00 ATOM 407 CB ALA 54 10.482 22.980 29.578 1.00 0.00 ATOM 408 O ALA 54 8.849 23.108 32.412 1.00 0.00 ATOM 409 C ALA 54 9.579 23.880 31.789 1.00 0.00 ATOM 410 N SER 55 10.437 24.700 32.385 1.00 0.00 ATOM 411 CA SER 55 10.599 24.691 33.817 1.00 0.00 ATOM 412 CB SER 55 12.114 24.796 34.153 1.00 0.00 ATOM 413 OG SER 55 12.606 26.041 33.689 1.00 0.00 ATOM 414 O SER 55 10.161 26.006 35.781 1.00 0.00 ATOM 415 C SER 55 9.891 25.802 34.596 1.00 0.00 ATOM 416 N SER 56 9.053 26.571 33.907 1.00 0.00 ATOM 417 CA SER 56 8.322 27.657 34.549 1.00 0.00 ATOM 418 CB SER 56 7.297 28.217 33.582 1.00 0.00 ATOM 419 OG SER 56 6.327 27.267 33.235 1.00 0.00 ATOM 420 O SER 56 7.387 28.099 36.704 1.00 0.00 ATOM 421 C SER 56 7.610 27.251 35.833 1.00 0.00 ATOM 422 N ALA 57 7.149 26.007 35.920 1.00 0.00 ATOM 423 CA ALA 57 6.294 25.606 37.029 1.00 0.00 ATOM 424 CB ALA 57 5.780 24.182 36.864 1.00 0.00 ATOM 425 O ALA 57 6.707 26.353 39.245 1.00 0.00 ATOM 426 C ALA 57 7.056 25.601 38.336 1.00 0.00 ATOM 427 N ASP 58 8.267 25.020 38.413 1.00 0.00 ATOM 428 CA ASP 58 8.828 24.917 39.727 1.00 0.00 ATOM 429 CB ASP 58 8.599 23.472 40.279 1.00 0.00 ATOM 430 CG ASP 58 9.301 22.418 39.449 1.00 0.00 ATOM 431 OD1 ASP 58 10.248 22.716 38.675 1.00 0.00 ATOM 432 OD2 ASP 58 8.933 21.228 39.585 1.00 0.00 ATOM 433 O ASP 58 10.828 25.839 38.861 1.00 0.00 ATOM 434 C ASP 58 10.261 25.284 39.803 1.00 0.00 ATOM 435 N GLU 59 10.892 24.932 40.919 1.00 0.00 ATOM 436 CA GLU 59 12.305 25.234 41.115 1.00 0.00 ATOM 437 CB GLU 59 12.666 24.648 42.542 1.00 0.00 ATOM 438 CG GLU 59 11.738 25.133 43.714 1.00 0.00 ATOM 439 CD GLU 59 11.541 24.119 44.865 1.00 0.00 ATOM 440 OE1 GLU 59 12.081 24.348 45.966 1.00 0.00 ATOM 441 OE2 GLU 59 10.818 23.109 44.694 1.00 0.00 ATOM 442 O GLU 59 12.749 27.235 39.923 1.00 0.00 ATOM 443 C GLU 59 12.958 26.028 40.052 1.00 0.00 ATOM 444 N GLY 60 13.572 25.310 39.106 1.00 0.00 ATOM 445 CA GLY 60 14.234 26.035 38.086 1.00 0.00 ATOM 446 O GLY 60 15.830 27.063 39.506 1.00 0.00 ATOM 447 C GLY 60 15.655 26.313 38.544 1.00 0.00 ATOM 448 N ALA 61 16.504 25.463 38.192 1.00 0.00 ATOM 449 CA ALA 61 17.890 25.736 38.547 1.00 0.00 ATOM 450 CB ALA 61 18.457 24.128 38.377 1.00 0.00 ATOM 451 O ALA 61 18.738 27.872 37.965 1.00 0.00 ATOM 452 C ALA 61 18.386 26.755 37.596 1.00 0.00 ATOM 453 N SER 62 18.375 26.414 36.316 1.00 0.00 ATOM 454 CA SER 62 19.057 27.245 35.382 1.00 0.00 ATOM 455 CB SER 62 19.278 28.727 35.160 1.00 0.00 ATOM 456 OG SER 62 20.480 29.172 35.726 1.00 0.00 ATOM 457 O SER 62 20.504 25.329 35.151 1.00 0.00 ATOM 458 C SER 62 20.189 26.474 34.813 1.00 0.00 ATOM 459 N VAL 63 20.666 27.070 33.734 1.00 0.00 ATOM 460 CA VAL 63 21.623 26.444 32.916 1.00 0.00 ATOM 461 CB VAL 63 21.209 26.523 31.433 1.00 0.00 ATOM 462 CG1 VAL 63 20.888 27.938 31.006 1.00 0.00 ATOM 463 CG2 VAL 63 22.287 25.982 30.551 1.00 0.00 ATOM 464 O VAL 63 23.063 28.313 33.154 1.00 0.00 ATOM 465 C VAL 63 22.946 27.089 33.050 1.00 0.00 ATOM 466 N ALA 64 23.980 26.251 32.886 1.00 0.00 ATOM 467 CA ALA 64 25.308 26.758 32.914 1.00 0.00 ATOM 468 CB ALA 64 26.147 25.941 33.886 1.00 0.00 ATOM 469 O ALA 64 25.807 25.308 31.092 1.00 0.00 ATOM 470 C ALA 64 25.889 26.435 31.582 1.00 0.00 ATOM 471 N TYR 65 26.410 27.458 30.901 1.00 0.00 ATOM 472 CA TYR 65 26.822 27.128 29.579 1.00 0.00 ATOM 473 CB TYR 65 25.857 27.820 28.556 1.00 0.00 ATOM 474 CG TYR 65 25.838 29.332 28.544 1.00 0.00 ATOM 475 CD1 TYR 65 26.810 30.060 27.896 1.00 0.00 ATOM 476 CD2 TYR 65 24.779 30.022 29.158 1.00 0.00 ATOM 477 CE1 TYR 65 26.744 31.455 27.832 1.00 0.00 ATOM 478 CE2 TYR 65 24.705 31.403 29.095 1.00 0.00 ATOM 479 CZ TYR 65 25.673 32.093 28.437 1.00 0.00 ATOM 480 OH TYR 65 25.567 33.477 28.351 1.00 0.00 ATOM 481 O TYR 65 28.818 28.414 29.751 1.00 0.00 ATOM 482 C TYR 65 28.301 27.358 29.391 1.00 0.00 ATOM 483 N LYS 66 28.864 26.439 28.650 1.00 0.00 ATOM 484 CA LYS 66 30.272 26.547 28.319 1.00 0.00 ATOM 485 CB LYS 66 31.031 25.343 28.883 1.00 0.00 ATOM 486 CG LYS 66 31.020 25.248 30.403 1.00 0.00 ATOM 487 CD LYS 66 31.845 24.068 30.891 1.00 0.00 ATOM 488 CE LYS 66 31.852 23.984 32.410 1.00 0.00 ATOM 489 NZ LYS 66 32.719 22.880 32.904 1.00 0.00 ATOM 490 O LYS 66 30.350 25.673 26.083 1.00 0.00 ATOM 491 C LYS 66 30.416 26.644 26.837 1.00 0.00 ATOM 492 N ILE 67 30.749 27.845 26.376 1.00 0.00 ATOM 493 CA ILE 67 30.781 27.991 24.966 1.00 0.00 ATOM 494 CB ILE 67 30.331 29.410 24.574 1.00 0.00 ATOM 495 CG1 ILE 67 28.867 29.584 24.994 1.00 0.00 ATOM 496 CG2 ILE 67 30.462 29.588 23.058 1.00 0.00 ATOM 497 CD1 ILE 67 28.337 30.996 24.841 1.00 0.00 ATOM 498 O ILE 67 33.017 28.774 24.813 1.00 0.00 ATOM 499 C ILE 67 32.185 27.937 24.464 1.00 0.00 ATOM 500 N LYS 68 32.505 26.883 23.680 1.00 0.00 ATOM 501 CA LYS 68 33.850 26.784 23.215 1.00 0.00 ATOM 502 CB LYS 68 34.472 25.428 23.349 1.00 0.00 ATOM 503 CG LYS 68 34.609 25.046 24.823 1.00 0.00 ATOM 504 CD LYS 68 35.365 23.739 25.012 1.00 0.00 ATOM 505 CE LYS 68 35.190 23.225 26.428 1.00 0.00 ATOM 506 NZ LYS 68 36.023 22.014 26.686 1.00 0.00 ATOM 507 O LYS 68 33.180 28.377 21.601 1.00 0.00 ATOM 508 C LYS 68 34.105 27.869 22.227 1.00 0.00 ATOM 509 N ASP 69 35.393 28.194 22.025 1.00 0.00 ATOM 510 CA ASP 69 35.899 29.323 21.297 1.00 0.00 ATOM 511 CB ASP 69 37.420 29.422 21.436 1.00 0.00 ATOM 512 CG ASP 69 37.899 29.903 22.800 1.00 0.00 ATOM 513 OD1 ASP 69 37.078 30.333 23.577 1.00 0.00 ATOM 514 OD2 ASP 69 39.045 29.693 23.113 1.00 0.00 ATOM 515 O ASP 69 35.548 28.229 19.213 1.00 0.00 ATOM 516 C ASP 69 35.551 29.280 19.851 1.00 0.00 ATOM 517 N LEU 70 35.416 30.489 19.248 1.00 0.00 ATOM 518 CA LEU 70 34.910 30.482 17.919 1.00 0.00 ATOM 519 CB LEU 70 33.393 29.799 18.124 1.00 0.00 ATOM 520 CG LEU 70 32.333 30.846 18.423 1.00 0.00 ATOM 521 CD1 LEU 70 30.993 30.155 18.664 1.00 0.00 ATOM 522 CD2 LEU 70 32.668 31.716 19.687 1.00 0.00 ATOM 523 O LEU 70 36.726 29.565 16.724 1.00 0.00 ATOM 524 C LEU 70 35.938 30.497 16.862 1.00 0.00 ATOM 525 N GLU 71 35.956 31.571 16.079 1.00 0.00 ATOM 526 CA GLU 71 37.090 31.765 15.259 1.00 0.00 ATOM 527 CB GLU 71 38.353 32.556 15.607 1.00 0.00 ATOM 528 CG GLU 71 38.143 33.653 16.640 1.00 0.00 ATOM 529 CD GLU 71 39.429 34.370 16.944 1.00 0.00 ATOM 530 OE1 GLU 71 40.411 34.089 16.300 1.00 0.00 ATOM 531 OE2 GLU 71 39.405 35.281 17.740 1.00 0.00 ATOM 532 O GLU 71 38.380 30.147 14.114 1.00 0.00 ATOM 533 C GLU 71 37.298 30.717 14.234 1.00 0.00 ATOM 534 N GLY 72 36.196 30.357 13.551 1.00 0.00 ATOM 535 CA GLY 72 36.253 29.323 12.576 1.00 0.00 ATOM 536 O GLY 72 34.998 27.329 12.461 1.00 0.00 ATOM 537 C GLY 72 35.705 28.064 13.148 1.00 0.00 ATOM 538 N GLN 73 35.870 27.855 14.461 1.00 0.00 ATOM 539 CA GLN 73 35.282 26.675 15.005 1.00 0.00 ATOM 540 CB GLN 73 36.320 25.857 15.639 1.00 0.00 ATOM 541 CG GLN 73 36.874 24.933 14.581 1.00 0.00 ATOM 542 CD GLN 73 37.735 23.856 15.188 1.00 0.00 ATOM 543 OE1 GLN 73 37.700 22.694 14.766 1.00 0.00 ATOM 544 NE2 GLN 73 38.513 24.231 16.200 1.00 0.00 ATOM 545 O GLN 73 34.539 27.095 17.165 1.00 0.00 ATOM 546 C GLN 73 34.232 27.149 15.975 1.00 0.00 ATOM 547 N VAL 74 33.055 27.077 15.511 1.00 0.00 ATOM 548 CA VAL 74 32.016 27.390 16.431 1.00 0.00 ATOM 549 CB VAL 74 31.081 28.518 15.816 1.00 0.00 ATOM 550 CG1 VAL 74 30.056 29.022 16.800 1.00 0.00 ATOM 551 CG2 VAL 74 31.904 29.674 15.263 1.00 0.00 ATOM 552 O VAL 74 30.466 25.584 16.552 1.00 0.00 ATOM 553 C VAL 74 31.475 26.134 17.000 1.00 0.00 ATOM 554 N GLU 75 32.153 25.692 18.073 1.00 0.00 ATOM 555 CA GLU 75 31.791 24.500 18.756 1.00 0.00 ATOM 556 CB GLU 75 32.970 23.525 18.784 1.00 0.00 ATOM 557 CG GLU 75 33.372 22.984 17.420 1.00 0.00 ATOM 558 CD GLU 75 34.488 21.984 17.537 1.00 0.00 ATOM 559 OE1 GLU 75 34.905 21.712 18.636 1.00 0.00 ATOM 560 OE2 GLU 75 34.852 21.409 16.537 1.00 0.00 ATOM 561 O GLU 75 32.109 25.606 20.861 1.00 0.00 ATOM 562 C GLU 75 31.348 24.959 20.142 1.00 0.00 ATOM 563 N LEU 76 30.144 24.561 20.541 1.00 0.00 ATOM 564 CA LEU 76 29.610 24.940 21.860 1.00 0.00 ATOM 565 CB LEU 76 28.605 26.089 21.715 1.00 0.00 ATOM 566 CG LEU 76 29.114 27.307 20.933 1.00 0.00 ATOM 567 CD1 LEU 76 29.031 27.038 19.437 1.00 0.00 ATOM 568 CD2 LEU 76 28.293 28.531 21.307 1.00 0.00 ATOM 569 O LEU 76 28.170 23.045 22.159 1.00 0.00 ATOM 570 C LEU 76 28.922 23.863 22.691 1.00 0.00 ATOM 571 N ASP 77 29.138 23.894 24.002 1.00 0.00 ATOM 572 CA ASP 77 28.541 22.936 24.857 1.00 0.00 ATOM 573 CB ASP 77 29.604 22.004 25.442 1.00 0.00 ATOM 574 CG ASP 77 29.051 20.902 26.335 1.00 0.00 ATOM 575 OD1 ASP 77 27.870 20.906 26.588 1.00 0.00 ATOM 576 OD2 ASP 77 29.776 19.982 26.628 1.00 0.00 ATOM 577 O ASP 77 28.393 24.242 26.865 1.00 0.00 ATOM 578 C ASP 77 27.787 23.708 25.935 1.00 0.00 ATOM 579 N ALA 78 26.464 23.752 25.819 1.00 0.00 ATOM 580 CA ALA 78 25.665 24.447 26.781 1.00 0.00 ATOM 581 CB ALA 78 24.627 25.247 26.167 1.00 0.00 ATOM 582 O ALA 78 24.225 22.526 26.924 1.00 0.00 ATOM 583 C ALA 78 24.855 23.389 27.537 1.00 0.00 ATOM 584 N ALA 79 24.925 23.422 28.864 1.00 0.00 ATOM 585 CA ALA 79 24.193 22.465 29.684 1.00 0.00 ATOM 586 CB ALA 79 25.121 21.845 30.701 1.00 0.00 ATOM 587 O ALA 79 23.361 23.635 31.590 1.00 0.00 ATOM 588 C ALA 79 23.078 23.042 30.550 1.00 0.00 ATOM 589 N PHE 80 21.847 22.606 30.301 1.00 0.00 ATOM 590 CA PHE 80 20.704 23.091 31.069 1.00 0.00 ATOM 591 CB PHE 80 19.488 23.277 30.159 1.00 0.00 ATOM 592 CG PHE 80 19.712 24.253 29.040 1.00 0.00 ATOM 593 CD1 PHE 80 20.431 23.887 27.913 1.00 0.00 ATOM 594 CD2 PHE 80 19.202 25.541 29.112 1.00 0.00 ATOM 595 CE1 PHE 80 20.638 24.784 26.883 1.00 0.00 ATOM 596 CE2 PHE 80 19.407 26.440 28.084 1.00 0.00 ATOM 597 CZ PHE 80 20.126 26.061 26.967 1.00 0.00 ATOM 598 O PHE 80 19.834 21.079 32.012 1.00 0.00 ATOM 599 C PHE 80 20.297 22.201 32.217 1.00 0.00 ATOM 600 N THR 81 20.449 22.708 33.437 1.00 0.00 ATOM 601 CA THR 81 20.087 21.939 34.624 1.00 0.00 ATOM 602 CB THR 81 21.169 22.056 35.713 1.00 0.00 ATOM 603 CG2 THR 81 20.766 21.273 36.951 1.00 0.00 ATOM 604 OG1 THR 81 22.412 21.546 35.213 1.00 0.00 ATOM 605 O THR 81 18.546 23.566 35.480 1.00 0.00 ATOM 606 C THR 81 18.770 22.376 35.254 1.00 0.00 ATOM 607 N PHE 82 17.877 21.419 35.487 1.00 0.00 ATOM 608 CA PHE 82 16.632 21.725 36.070 1.00 0.00 ATOM 609 CB PHE 82 15.477 21.248 35.187 1.00 0.00 ATOM 610 CG PHE 82 15.567 21.723 33.765 1.00 0.00 ATOM 611 CD1 PHE 82 16.028 20.881 32.765 1.00 0.00 ATOM 612 CD2 PHE 82 15.187 23.012 33.424 1.00 0.00 ATOM 613 CE1 PHE 82 16.110 21.317 31.456 1.00 0.00 ATOM 614 CE2 PHE 82 15.267 23.450 32.118 1.00 0.00 ATOM 615 CZ PHE 82 15.729 22.602 31.132 1.00 0.00 ATOM 616 O PHE 82 17.515 20.554 37.969 1.00 0.00 ATOM 617 C PHE 82 16.541 21.116 37.464 1.00 0.00 ATOM 618 N SER 83 15.371 21.224 38.086 1.00 0.00 ATOM 619 CA SER 83 15.179 20.680 39.405 1.00 0.00 ATOM 620 CB SER 83 14.023 21.387 40.089 1.00 0.00 ATOM 621 OG SER 83 14.282 22.750 40.285 1.00 0.00 ATOM 622 O SER 83 15.227 18.546 40.469 1.00 0.00 ATOM 623 C SER 83 14.961 19.190 39.453 1.00 0.00 ATOM 624 N CYS 84 14.475 18.630 38.351 1.00 0.00 ATOM 625 CA CYS 84 14.226 17.195 38.280 1.00 0.00 ATOM 626 CB CYS 84 13.453 16.522 39.293 1.00 0.00 ATOM 627 SG CYS 84 13.911 14.797 39.226 1.00 0.00 ATOM 628 O CYS 84 14.278 17.539 35.894 1.00 0.00 ATOM 629 C CYS 84 14.293 16.697 36.811 1.00 0.00 ATOM 630 N GLN 85 14.492 15.400 36.650 1.00 0.00 ATOM 631 CA GLN 85 14.662 14.853 35.310 1.00 0.00 ATOM 632 CB GLN 85 14.430 13.211 35.423 1.00 0.00 ATOM 633 CG GLN 85 14.542 12.568 36.785 1.00 0.00 ATOM 634 CD GLN 85 14.133 11.110 36.755 1.00 0.00 ATOM 635 OE1 GLN 85 13.211 10.723 36.028 1.00 0.00 ATOM 636 NE2 GLN 85 14.806 10.292 37.554 1.00 0.00 ATOM 637 O GLN 85 13.623 14.992 33.131 1.00 0.00 ATOM 638 C GLN 85 13.464 15.061 34.351 1.00 0.00 ATOM 639 N ALA 86 12.284 15.314 34.909 1.00 0.00 ATOM 640 CA ALA 86 11.094 15.527 34.096 1.00 0.00 ATOM 641 CB ALA 86 9.906 15.804 34.963 1.00 0.00 ATOM 642 O ALA 86 10.798 16.749 32.053 1.00 0.00 ATOM 643 C ALA 86 11.198 16.769 33.217 1.00 0.00 ATOM 644 N GLU 87 11.692 17.862 33.791 1.00 0.00 ATOM 645 CA GLU 87 11.841 19.113 33.042 1.00 0.00 ATOM 646 CB GLU 87 12.161 20.292 33.915 1.00 0.00 ATOM 647 CG GLU 87 11.009 20.790 34.755 1.00 0.00 ATOM 648 CD GLU 87 10.547 19.866 35.855 1.00 0.00 ATOM 649 OE1 GLU 87 11.287 18.979 36.342 1.00 0.00 ATOM 650 OE2 GLU 87 9.362 19.987 36.268 1.00 0.00 ATOM 651 O GLU 87 12.681 19.307 30.799 1.00 0.00 ATOM 652 C GLU 87 12.867 18.865 31.934 1.00 0.00 ATOM 653 N MET 88 13.942 18.158 32.266 1.00 0.00 ATOM 654 CA MET 88 14.982 17.859 31.288 1.00 0.00 ATOM 655 CB MET 88 16.089 17.064 31.996 1.00 0.00 ATOM 656 CG MET 88 16.596 15.811 31.278 1.00 0.00 ATOM 657 SD MET 88 17.828 14.937 32.299 1.00 0.00 ATOM 658 CE MET 88 16.859 13.780 33.204 1.00 0.00 ATOM 659 O MET 88 14.644 17.353 28.959 1.00 0.00 ATOM 660 C MET 88 14.402 17.039 30.127 1.00 0.00 ATOM 661 N ILE 89 13.616 16.019 30.451 1.00 0.00 ATOM 662 CA ILE 89 13.012 15.175 29.425 1.00 0.00 ATOM 663 CB ILE 89 12.235 14.000 30.047 1.00 0.00 ATOM 664 CG1 ILE 89 13.198 13.027 30.733 1.00 0.00 ATOM 665 CG2 ILE 89 11.415 13.282 28.984 1.00 0.00 ATOM 666 CD1 ILE 89 12.509 11.993 31.595 1.00 0.00 ATOM 667 O ILE 89 12.150 15.892 27.318 1.00 0.00 ATOM 668 C ILE 89 12.076 15.966 28.545 1.00 0.00 ATOM 669 N ILE 90 11.184 16.731 29.168 1.00 0.00 ATOM 670 CA ILE 90 10.230 17.542 28.420 1.00 0.00 ATOM 671 CB ILE 90 9.229 18.258 29.344 1.00 0.00 ATOM 672 CG1 ILE 90 8.279 17.245 29.992 1.00 0.00 ATOM 673 CG2 ILE 90 8.446 19.307 28.569 1.00 0.00 ATOM 674 CD1 ILE 90 7.440 17.822 31.109 1.00 0.00 ATOM 675 O ILE 90 10.567 18.884 26.462 1.00 0.00 ATOM 676 C ILE 90 10.990 18.560 27.573 1.00 0.00 ATOM 677 N PHE 91 12.017 19.172 28.154 1.00 0.00 ATOM 678 CA PHE 91 12.813 20.159 27.437 1.00 0.00 ATOM 679 CB PHE 91 13.945 20.680 28.325 1.00 0.00 ATOM 680 CG PHE 91 14.945 21.533 27.596 1.00 0.00 ATOM 681 CD1 PHE 91 14.580 22.769 27.084 1.00 0.00 ATOM 682 CD2 PHE 91 16.251 21.101 27.421 1.00 0.00 ATOM 683 CE1 PHE 91 15.498 23.555 26.414 1.00 0.00 ATOM 684 CE2 PHE 91 17.170 21.884 26.751 1.00 0.00 ATOM 685 CZ PHE 91 16.793 23.113 26.247 1.00 0.00 ATOM 686 O PHE 91 13.350 20.185 25.099 1.00 0.00 ATOM 687 C PHE 91 13.355 19.545 26.151 1.00 0.00 ATOM 688 N GLU 92 13.823 18.303 26.238 1.00 0.00 ATOM 689 CA GLU 92 14.366 17.614 25.068 1.00 0.00 ATOM 690 CB GLU 92 14.939 16.276 25.457 1.00 0.00 ATOM 691 CG GLU 92 15.732 15.532 24.377 1.00 0.00 ATOM 692 CD GLU 92 14.877 14.880 23.290 1.00 0.00 ATOM 693 OE1 GLU 92 13.745 14.427 23.576 1.00 0.00 ATOM 694 OE2 GLU 92 15.361 14.800 22.139 1.00 0.00 ATOM 695 O GLU 92 13.601 17.594 22.782 1.00 0.00 ATOM 696 C GLU 92 13.297 17.467 23.969 1.00 0.00 ATOM 697 N LEU 93 12.059 17.201 24.372 1.00 0.00 ATOM 698 CA LEU 93 10.970 17.045 23.414 1.00 0.00 ATOM 699 CB LEU 93 9.683 16.637 24.141 1.00 0.00 ATOM 700 CG LEU 93 9.660 15.197 24.667 1.00 0.00 ATOM 701 CD1 LEU 93 8.430 14.978 25.539 1.00 0.00 ATOM 702 CD2 LEU 93 9.667 14.226 23.495 1.00 0.00 ATOM 703 O LEU 93 10.958 18.343 21.405 1.00 0.00 ATOM 704 C LEU 93 10.793 18.338 22.622 1.00 0.00 ATOM 705 N SER 94 10.556 19.436 23.339 1.00 0.00 ATOM 706 CA SER 94 10.393 20.748 22.722 1.00 0.00 ATOM 707 CB SER 94 10.009 21.798 23.745 1.00 0.00 ATOM 708 OG SER 94 8.756 21.542 24.318 1.00 0.00 ATOM 709 O SER 94 11.653 21.737 20.910 1.00 0.00 ATOM 710 C SER 94 11.702 21.138 21.985 1.00 0.00 ATOM 711 N LEU 95 12.846 20.793 22.567 1.00 0.00 ATOM 712 CA LEU 95 14.131 21.113 21.955 1.00 0.00 ATOM 713 CB LEU 95 15.265 20.780 22.977 1.00 0.00 ATOM 714 CG LEU 95 16.706 20.839 22.464 1.00 0.00 ATOM 715 CD1 LEU 95 17.026 22.244 21.964 1.00 0.00 ATOM 716 CD2 LEU 95 17.657 20.429 23.588 1.00 0.00 ATOM 717 O LEU 95 14.909 20.984 19.685 1.00 0.00 ATOM 718 C LEU 95 14.263 20.453 20.587 1.00 0.00 ATOM 719 N ARG 96 13.610 19.285 20.400 1.00 0.00 ATOM 720 CA ARG 96 13.654 18.566 19.135 1.00 0.00 ATOM 721 CB ARG 96 12.808 17.331 19.187 1.00 0.00 ATOM 722 CG ARG 96 12.593 16.718 17.819 1.00 0.00 ATOM 723 CD ARG 96 11.867 15.389 17.896 1.00 0.00 ATOM 724 NE ARG 96 12.707 14.296 18.368 1.00 0.00 ATOM 725 CZ ARG 96 13.542 13.587 17.628 1.00 0.00 ATOM 726 NH1 ARG 96 14.255 12.609 18.157 1.00 0.00 ATOM 727 NH2 ARG 96 13.675 13.847 16.338 1.00 0.00 ATOM 728 O ARG 96 13.836 19.785 17.076 1.00 0.00 ATOM 729 C ARG 96 13.129 19.492 18.040 1.00 0.00 ATOM 730 N SER 97 11.901 19.972 18.205 1.00 0.00 ATOM 731 CA SER 97 11.299 20.866 17.222 1.00 0.00 ATOM 732 CB SER 97 9.824 21.101 17.552 1.00 0.00 ATOM 733 OG SER 97 9.683 21.752 18.803 1.00 0.00 ATOM 734 O SER 97 12.316 22.555 15.865 1.00 0.00 ATOM 735 C SER 97 12.127 22.128 17.001 1.00 0.00 ATOM 736 N LEU 98 12.623 22.718 18.075 1.00 0.00 ATOM 737 CA LEU 98 13.443 23.920 17.959 1.00 0.00 ATOM 738 CB LEU 98 13.568 24.583 19.349 1.00 0.00 ATOM 739 CG LEU 98 14.292 25.915 19.399 1.00 0.00 ATOM 740 CD1 LEU 98 13.488 26.978 18.649 1.00 0.00 ATOM 741 CD2 LEU 98 14.529 26.313 20.860 1.00 0.00 ATOM 742 O LEU 98 15.384 24.504 16.685 1.00 0.00 ATOM 743 C LEU 98 14.793 23.623 17.307 1.00 0.00 ATOM 744 N ALA 99 15.239 22.387 17.358 1.00 0.00 ATOM 745 CA ALA 99 16.545 22.050 16.796 1.00 0.00 ATOM 746 CB ALA 99 17.198 20.930 17.612 1.00 0.00 ATOM 747 O ALA 99 15.541 20.709 15.106 1.00 0.00 ATOM 748 C ALA 99 16.375 21.617 15.334 1.00 0.00 TER END