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 2 Thu Jun 26 12:15:37 2008 MODEL 2 PARENT 2jz5_A REMARK 7 REMARK 7 ALLPARENTS 2jz5_A ATOM 1 N MET 1 25.590 18.313 12.857 1.00 0.00 ATOM 2 CA MET 1 26.575 17.595 12.027 1.00 0.00 ATOM 3 CB MET 1 27.346 16.582 12.864 1.00 0.00 ATOM 4 CG MET 1 28.128 17.205 14.006 1.00 0.00 ATOM 5 SD MET 1 29.016 15.974 15.015 1.00 0.00 ATOM 6 CE MET 1 27.816 15.777 16.307 1.00 0.00 ATOM 7 O MET 1 24.607 16.751 10.943 1.00 0.00 ATOM 8 C MET 1 25.839 16.799 10.955 1.00 0.00 ATOM 9 N LYS 2 26.592 16.176 10.055 1.00 0.00 ATOM 10 CA LYS 2 25.991 15.369 8.966 1.00 0.00 ATOM 11 CB LYS 2 27.084 14.783 8.067 1.00 0.00 ATOM 12 CG LYS 2 27.815 15.891 7.304 1.00 0.00 ATOM 13 CD LYS 2 28.937 15.276 6.476 1.00 0.00 ATOM 14 CE LYS 2 29.591 16.342 5.599 1.00 0.00 ATOM 15 NZ LYS 2 30.597 15.732 4.729 1.00 0.00 ATOM 16 O LYS 2 23.988 14.021 9.019 1.00 0.00 ATOM 17 C LYS 2 25.109 14.212 9.492 1.00 0.00 ATOM 18 N ASP 3 25.621 13.459 10.460 1.00 0.00 ATOM 19 CA ASP 3 24.872 12.345 11.027 1.00 0.00 ATOM 20 CB ASP 3 25.748 11.426 11.881 1.00 0.00 ATOM 21 CG ASP 3 26.451 12.054 13.073 1.00 0.00 ATOM 22 OD1 ASP 3 26.959 13.201 12.975 1.00 0.00 ATOM 23 OD2 ASP 3 26.307 11.408 14.125 1.00 0.00 ATOM 24 O ASP 3 22.588 12.278 11.693 1.00 0.00 ATOM 25 C ASP 3 23.665 12.844 11.799 1.00 0.00 ATOM 26 N VAL 4 23.816 13.929 12.606 1.00 0.00 ATOM 27 CA VAL 4 22.700 14.494 13.353 1.00 0.00 ATOM 28 CB VAL 4 23.109 15.748 14.074 1.00 0.00 ATOM 29 CG1 VAL 4 21.877 16.545 14.473 1.00 0.00 ATOM 30 CG2 VAL 4 23.900 15.363 15.314 1.00 0.00 ATOM 31 O VAL 4 20.431 14.655 12.556 1.00 0.00 ATOM 32 C VAL 4 21.612 14.942 12.358 1.00 0.00 ATOM 33 N VAL 5 22.017 15.640 11.302 1.00 0.00 ATOM 34 CA VAL 5 21.068 16.112 10.299 1.00 0.00 ATOM 35 CB VAL 5 21.752 16.914 9.184 1.00 0.00 ATOM 36 CG1 VAL 5 20.781 17.291 8.063 1.00 0.00 ATOM 37 CG2 VAL 5 22.335 18.210 9.730 1.00 0.00 ATOM 38 O VAL 5 19.137 14.957 9.505 1.00 0.00 ATOM 39 C VAL 5 20.362 14.959 9.608 1.00 0.00 ATOM 40 N ASP 6 21.115 13.942 9.163 1.00 0.00 ATOM 41 CA ASP 6 20.492 12.795 8.490 1.00 0.00 ATOM 42 CB ASP 6 21.535 11.815 7.934 1.00 0.00 ATOM 43 CG ASP 6 22.391 12.353 6.787 1.00 0.00 ATOM 44 OD1 ASP 6 22.009 13.375 6.166 1.00 0.00 ATOM 45 OD2 ASP 6 23.473 11.770 6.550 1.00 0.00 ATOM 46 O ASP 6 18.341 11.843 9.033 1.00 0.00 ATOM 47 C ASP 6 19.488 12.091 9.410 1.00 0.00 ATOM 48 N LYS 7 19.874 11.956 10.701 1.00 0.00 ATOM 49 CA LYS 7 18.969 11.422 11.713 1.00 0.00 ATOM 50 CB LYS 7 19.676 11.462 13.064 1.00 0.00 ATOM 51 CG LYS 7 18.804 10.905 14.185 1.00 0.00 ATOM 52 CD LYS 7 19.539 10.943 15.522 1.00 0.00 ATOM 53 CE LYS 7 18.664 10.386 16.634 1.00 0.00 ATOM 54 NZ LYS 7 19.383 10.405 17.918 1.00 0.00 ATOM 55 O LYS 7 16.581 11.727 11.951 1.00 0.00 ATOM 56 C LYS 7 17.681 12.258 11.778 1.00 0.00 ATOM 57 N CYS 8 17.850 13.569 11.687 1.00 0.00 ATOM 58 CA CYS 8 16.704 14.492 11.674 1.00 0.00 ATOM 59 CB CYS 8 16.996 15.642 12.640 1.00 0.00 ATOM 60 SG CYS 8 18.363 16.741 12.120 1.00 0.00 ATOM 61 O CYS 8 15.691 15.928 10.041 1.00 0.00 ATOM 62 C CYS 8 16.275 14.866 10.260 1.00 0.00 ATOM 63 N SER 9 16.565 13.992 9.300 1.00 0.00 ATOM 64 CA SER 9 16.195 14.244 7.861 1.00 0.00 ATOM 65 CB SER 9 16.851 13.278 6.875 1.00 0.00 ATOM 66 OG SER 9 16.248 11.990 6.920 1.00 0.00 ATOM 67 O SER 9 14.272 14.890 6.581 1.00 0.00 ATOM 68 C SER 9 14.696 14.368 7.613 1.00 0.00 ATOM 69 N THR 10 13.895 13.891 8.560 1.00 0.00 ATOM 70 CA THR 10 12.423 13.955 8.432 1.00 0.00 ATOM 71 CB THR 10 11.812 12.793 9.212 1.00 0.00 ATOM 72 CG2 THR 10 12.443 11.470 8.771 1.00 0.00 ATOM 73 OG1 THR 10 12.041 12.977 10.614 1.00 0.00 ATOM 74 O THR 10 10.747 15.692 8.608 1.00 0.00 ATOM 75 C THR 10 11.857 15.300 8.967 1.00 0.00 ATOM 76 N LYS 11 12.622 15.979 9.817 1.00 0.00 ATOM 77 CA LYS 11 12.184 17.253 10.375 1.00 0.00 ATOM 78 CB LYS 11 12.530 17.335 11.860 1.00 0.00 ATOM 79 CG LYS 11 12.076 16.146 12.705 1.00 0.00 ATOM 80 CD LYS 11 10.636 15.719 12.438 1.00 0.00 ATOM 81 CE LYS 11 9.681 16.829 12.851 1.00 0.00 ATOM 82 NZ LYS 11 9.346 16.751 14.270 1.00 0.00 ATOM 83 O LYS 11 13.924 18.140 8.964 1.00 0.00 ATOM 84 C LYS 11 12.963 18.376 9.693 1.00 0.00 ATOM 85 N GLY 12 12.599 19.596 10.078 1.00 0.00 ATOM 86 CA GLY 12 13.355 20.781 9.655 1.00 0.00 ATOM 87 O GLY 12 14.408 21.357 11.734 1.00 0.00 ATOM 88 C GLY 12 14.560 21.027 10.562 1.00 0.00 ATOM 89 N CYS 13 15.752 20.738 10.081 1.00 0.00 ATOM 90 CA CYS 13 16.940 20.923 10.944 1.00 0.00 ATOM 91 CB CYS 13 18.000 19.821 10.728 1.00 0.00 ATOM 92 SG CYS 13 17.403 18.086 10.916 1.00 0.00 ATOM 93 O CYS 13 18.377 22.633 9.992 1.00 0.00 ATOM 94 C CYS 13 17.517 22.358 10.828 1.00 0.00 ATOM 95 N ALA 14 16.926 23.303 11.590 1.00 0.00 ATOM 96 CA ALA 14 17.435 24.683 11.646 1.00 0.00 ATOM 97 CB ALA 14 16.569 25.585 12.540 1.00 0.00 ATOM 98 O ALA 14 19.687 25.528 11.830 1.00 0.00 ATOM 99 C ALA 14 18.844 24.747 12.272 1.00 0.00 ATOM 100 N ILE 15 19.082 23.928 13.291 1.00 0.00 ATOM 101 CA ILE 15 20.381 23.905 13.954 1.00 0.00 ATOM 102 CB ILE 15 20.329 24.616 15.324 1.00 0.00 ATOM 103 CG1 ILE 15 19.289 23.964 16.238 1.00 0.00 ATOM 104 CG2 ILE 15 19.966 26.090 15.153 1.00 0.00 ATOM 105 CD1 ILE 15 19.350 24.336 17.717 1.00 0.00 ATOM 106 O ILE 15 20.038 21.515 14.002 1.00 0.00 ATOM 107 C ILE 15 20.826 22.448 14.076 1.00 0.00 ATOM 108 N ASP 16 22.054 22.227 14.145 1.00 0.00 ATOM 109 CA ASP 16 22.705 20.931 14.388 1.00 0.00 ATOM 110 CB ASP 16 24.124 20.841 13.863 1.00 0.00 ATOM 111 CG ASP 16 24.327 21.048 12.369 1.00 0.00 ATOM 112 OD1 ASP 16 23.389 20.677 11.642 1.00 0.00 ATOM 113 OD2 ASP 16 25.471 21.360 12.006 1.00 0.00 ATOM 114 O ASP 16 22.629 21.527 16.706 1.00 0.00 ATOM 115 C ASP 16 22.551 20.630 15.867 1.00 0.00 ATOM 116 N ILE 17 22.387 19.369 16.196 1.00 0.00 ATOM 117 CA ILE 17 22.139 19.016 17.564 1.00 0.00 ATOM 118 CB ILE 17 20.713 18.539 17.836 1.00 0.00 ATOM 119 CG1 ILE 17 20.301 17.369 16.924 1.00 0.00 ATOM 120 CG2 ILE 17 19.779 19.752 17.811 1.00 0.00 ATOM 121 CD1 ILE 17 19.006 16.650 17.319 1.00 0.00 ATOM 122 O ILE 17 23.875 17.370 17.743 1.00 0.00 ATOM 123 C ILE 17 22.898 17.900 18.274 1.00 0.00 ATOM 124 N GLY 18 22.447 17.544 19.472 1.00 0.00 ATOM 125 CA GLY 18 23.098 16.477 20.249 1.00 0.00 ATOM 126 O GLY 18 23.257 17.749 22.275 1.00 0.00 ATOM 127 C GLY 18 22.698 16.828 21.679 1.00 0.00 ATOM 128 N THR 19 21.836 16.007 22.273 1.00 0.00 ATOM 129 CA THR 19 21.394 16.246 23.626 1.00 0.00 ATOM 130 CB THR 19 19.968 16.767 23.760 1.00 0.00 ATOM 131 CG2 THR 19 19.711 17.190 25.220 1.00 0.00 ATOM 132 OG1 THR 19 19.797 17.932 22.955 1.00 0.00 ATOM 133 O THR 19 21.251 13.903 23.954 1.00 0.00 ATOM 134 C THR 19 21.575 14.999 24.413 1.00 0.00 ATOM 135 N VAL 20 22.176 15.137 25.590 1.00 0.00 ATOM 136 CA VAL 20 22.410 13.988 26.459 1.00 0.00 ATOM 137 CB VAL 20 23.889 13.832 26.792 1.00 0.00 ATOM 138 CG1 VAL 20 24.125 12.729 27.818 1.00 0.00 ATOM 139 CG2 VAL 20 24.669 13.570 25.514 1.00 0.00 ATOM 140 O VAL 20 21.672 15.229 28.401 1.00 0.00 ATOM 141 C VAL 20 21.602 14.172 27.772 1.00 0.00 ATOM 142 N ILE 21 20.828 13.160 28.150 1.00 0.00 ATOM 143 CA ILE 21 20.031 13.231 29.369 1.00 0.00 ATOM 144 CB ILE 21 18.628 12.672 29.034 1.00 0.00 ATOM 145 CG1 ILE 21 17.903 13.516 27.988 1.00 0.00 ATOM 146 CG2 ILE 21 17.774 12.503 30.301 1.00 0.00 ATOM 147 CD1 ILE 21 16.635 12.800 27.516 1.00 0.00 ATOM 148 O ILE 21 20.902 11.182 30.266 1.00 0.00 ATOM 149 C ILE 21 20.686 12.380 30.460 1.00 0.00 ATOM 150 N ASP 22 20.930 13.023 31.597 1.00 0.00 ATOM 151 CA ASP 22 21.399 12.338 32.809 1.00 0.00 ATOM 152 CB ASP 22 22.626 13.050 33.364 1.00 0.00 ATOM 153 CG ASP 22 23.281 12.301 34.538 1.00 0.00 ATOM 154 OD1 ASP 22 22.528 11.699 35.336 1.00 0.00 ATOM 155 OD2 ASP 22 24.531 12.301 34.589 1.00 0.00 ATOM 156 O ASP 22 19.840 13.305 34.380 1.00 0.00 ATOM 157 C ASP 22 20.219 12.282 33.808 1.00 0.00 ATOM 158 N ASN 23 19.599 11.113 33.940 1.00 0.00 ATOM 159 CA ASN 23 18.477 10.952 34.858 1.00 0.00 ATOM 160 CB ASN 23 17.843 9.577 34.674 1.00 0.00 ATOM 161 CG ASN 23 17.139 9.452 33.336 1.00 0.00 ATOM 162 ND2 ASN 23 17.010 8.234 32.903 1.00 0.00 ATOM 163 OD1 ASN 23 16.714 10.395 32.695 1.00 0.00 ATOM 164 O ASN 23 18.124 11.833 37.078 1.00 0.00 ATOM 165 C ASN 23 18.850 11.162 36.344 1.00 0.00 ATOM 166 N ASP 24 19.972 10.588 36.768 1.00 0.00 ATOM 167 CA ASP 24 20.415 10.727 38.150 1.00 0.00 ATOM 168 CB ASP 24 21.728 9.994 38.359 1.00 0.00 ATOM 169 CG ASP 24 21.591 8.479 38.310 1.00 0.00 ATOM 170 OD1 ASP 24 20.450 7.953 38.361 1.00 0.00 ATOM 171 OD2 ASP 24 22.683 7.892 38.231 1.00 0.00 ATOM 172 O ASP 24 20.156 12.533 39.708 1.00 0.00 ATOM 173 C ASP 24 20.589 12.170 38.614 1.00 0.00 ATOM 174 N ASN 25 21.222 12.989 37.780 1.00 0.00 ATOM 175 CA ASN 25 21.443 14.395 38.119 1.00 0.00 ATOM 176 CB ASN 25 22.727 14.885 37.489 1.00 0.00 ATOM 177 CG ASN 25 23.939 14.230 38.132 1.00 0.00 ATOM 178 ND2 ASN 25 24.973 14.168 37.348 1.00 0.00 ATOM 179 OD1 ASN 25 23.949 13.699 39.230 1.00 0.00 ATOM 180 O ASN 25 20.351 16.535 37.928 1.00 0.00 ATOM 181 C ASN 25 20.309 15.334 37.662 1.00 0.00 ATOM 182 N CYS 26 19.341 14.791 36.930 1.00 0.00 ATOM 183 CA CYS 26 18.220 15.590 36.449 1.00 0.00 ATOM 184 CB CYS 26 17.439 16.077 37.677 1.00 0.00 ATOM 185 SG CYS 26 16.821 14.692 38.696 1.00 0.00 ATOM 186 O CYS 26 18.413 17.879 35.763 1.00 0.00 ATOM 187 C CYS 26 18.792 16.718 35.597 1.00 0.00 ATOM 188 N THR 27 19.619 16.364 34.619 1.00 0.00 ATOM 189 CA THR 27 20.226 17.364 33.737 1.00 0.00 ATOM 190 CB THR 27 21.661 17.595 34.173 1.00 0.00 ATOM 191 CG2 THR 27 21.760 18.012 35.630 1.00 0.00 ATOM 192 OG1 THR 27 22.464 16.434 33.955 1.00 0.00 ATOM 193 O THR 27 20.748 15.875 31.967 1.00 0.00 ATOM 194 C THR 27 20.392 17.006 32.299 1.00 0.00 ATOM 195 N SER 28 20.290 18.009 31.432 1.00 0.00 ATOM 196 CA SER 28 20.433 17.785 29.998 1.00 0.00 ATOM 197 CB SER 28 19.157 18.259 29.298 1.00 0.00 ATOM 198 OG SER 28 19.011 19.669 29.487 1.00 0.00 ATOM 199 O SER 28 21.492 19.876 29.523 1.00 0.00 ATOM 200 C SER 28 21.519 18.654 29.388 1.00 0.00 ATOM 201 N LYS 29 22.285 18.043 28.580 1.00 0.00 ATOM 202 CA LYS 29 23.377 18.734 27.908 1.00 0.00 ATOM 203 CB LYS 29 24.767 18.468 28.440 1.00 0.00 ATOM 204 CG LYS 29 25.875 19.063 27.583 1.00 0.00 ATOM 205 CD LYS 29 27.276 18.554 27.907 1.00 0.00 ATOM 206 CE LYS 29 27.419 17.051 27.759 1.00 0.00 ATOM 207 NZ LYS 29 26.620 16.351 28.785 1.00 0.00 ATOM 208 O LYS 29 22.653 17.946 25.776 1.00 0.00 ATOM 209 C LYS 29 23.070 18.896 26.426 1.00 0.00 ATOM 210 N PHE 30 23.322 20.050 25.962 1.00 0.00 ATOM 211 CA PHE 30 23.062 20.312 24.553 1.00 0.00 ATOM 212 CB PHE 30 21.942 21.359 24.562 1.00 0.00 ATOM 213 CG PHE 30 21.632 21.834 23.161 1.00 0.00 ATOM 214 CD1 PHE 30 20.895 21.026 22.310 1.00 0.00 ATOM 215 CD2 PHE 30 22.090 23.062 22.729 1.00 0.00 ATOM 216 CE1 PHE 30 20.589 21.458 21.022 1.00 0.00 ATOM 217 CE2 PHE 30 21.787 23.469 21.446 1.00 0.00 ATOM 218 CZ PHE 30 21.036 22.691 20.582 1.00 0.00 ATOM 219 O PHE 30 25.096 21.564 24.345 1.00 0.00 ATOM 220 C PHE 30 24.340 20.756 23.821 1.00 0.00 ATOM 221 N SER 31 24.512 20.251 22.622 1.00 0.00 ATOM 222 CA SER 31 25.688 20.648 21.845 1.00 0.00 ATOM 223 CB SER 31 26.627 19.465 21.612 1.00 0.00 ATOM 224 OG SER 31 27.647 19.810 20.678 1.00 0.00 ATOM 225 O SER 31 24.458 20.620 19.785 1.00 0.00 ATOM 226 C SER 31 25.183 21.264 20.544 1.00 0.00 ATOM 227 N ARG 32 25.567 22.510 20.289 1.00 0.00 ATOM 228 CA ARG 32 25.149 23.189 19.080 1.00 0.00 ATOM 229 CB ARG 32 24.635 24.566 19.463 1.00 0.00 ATOM 230 CG ARG 32 23.973 25.209 18.255 1.00 0.00 ATOM 231 CD ARG 32 23.451 26.592 18.588 1.00 0.00 ATOM 232 NE ARG 32 22.161 26.431 19.261 1.00 0.00 ATOM 233 CZ ARG 32 21.984 26.649 20.562 1.00 0.00 ATOM 234 NH1 ARG 32 20.805 26.464 21.125 1.00 0.00 ATOM 235 NH2 ARG 32 23.000 26.935 21.361 1.00 0.00 ATOM 236 O ARG 32 27.426 23.733 18.525 1.00 0.00 ATOM 237 C ARG 32 26.333 23.320 18.126 1.00 0.00 ATOM 238 N PHE 33 26.046 23.106 16.855 1.00 0.00 ATOM 239 CA PHE 33 27.055 23.338 15.809 1.00 0.00 ATOM 240 CB PHE 33 27.514 22.058 15.126 1.00 0.00 ATOM 241 CG PHE 33 27.980 20.959 16.050 1.00 0.00 ATOM 242 CD1 PHE 33 27.142 20.073 16.724 1.00 0.00 ATOM 243 CD2 PHE 33 29.345 20.892 16.193 1.00 0.00 ATOM 244 CE1 PHE 33 27.730 19.154 17.576 1.00 0.00 ATOM 245 CE2 PHE 33 29.916 19.959 17.042 1.00 0.00 ATOM 246 CZ PHE 33 29.101 19.091 17.740 1.00 0.00 ATOM 247 O PHE 33 25.280 24.512 14.711 1.00 0.00 ATOM 248 C PHE 33 26.505 24.357 14.843 1.00 0.00 ATOM 249 N PHE 34 27.492 24.998 14.107 1.00 0.00 ATOM 250 CA PHE 34 27.169 25.979 13.076 1.00 0.00 ATOM 251 CB PHE 34 25.956 26.901 13.064 1.00 0.00 ATOM 252 CG PHE 34 24.999 26.325 12.020 1.00 0.00 ATOM 253 CD1 PHE 34 24.849 24.947 11.862 1.00 0.00 ATOM 254 CD2 PHE 34 24.298 27.197 11.217 1.00 0.00 ATOM 255 CE1 PHE 34 23.975 24.431 10.932 1.00 0.00 ATOM 256 CE2 PHE 34 23.408 26.669 10.274 1.00 0.00 ATOM 257 CZ PHE 34 23.253 25.298 10.141 1.00 0.00 ATOM 258 O PHE 34 29.546 26.431 13.130 1.00 0.00 ATOM 259 C PHE 34 28.466 26.600 12.543 1.00 0.00 ATOM 260 N ALA 35 28.247 27.490 11.529 1.00 0.00 ATOM 261 CA ALA 35 29.415 28.119 10.898 1.00 0.00 ATOM 262 CB ALA 35 28.937 28.854 9.648 1.00 0.00 ATOM 263 O ALA 35 31.369 29.124 11.864 1.00 0.00 ATOM 264 C ALA 35 30.139 29.072 11.852 1.00 0.00 ATOM 265 N THR 36 29.366 29.805 12.646 1.00 0.00 ATOM 266 CA THR 36 29.913 30.863 13.501 1.00 0.00 ATOM 267 CB THR 36 29.523 32.262 13.011 1.00 0.00 ATOM 268 CG2 THR 36 29.958 32.563 11.576 1.00 0.00 ATOM 269 OG1 THR 36 28.147 32.468 13.245 1.00 0.00 ATOM 270 O THR 36 28.381 30.207 15.252 1.00 0.00 ATOM 271 C THR 36 29.467 30.709 14.944 1.00 0.00 ATOM 272 N ARG 37 30.329 31.199 15.835 1.00 0.00 ATOM 273 CA ARG 37 29.980 31.373 17.249 1.00 0.00 ATOM 274 CB ARG 37 31.173 32.011 17.956 1.00 0.00 ATOM 275 CG ARG 37 30.975 32.051 19.469 1.00 0.00 ATOM 276 CD ARG 37 32.138 32.720 20.188 1.00 0.00 ATOM 277 NE ARG 37 32.294 34.125 19.799 1.00 0.00 ATOM 278 CZ ARG 37 31.585 35.157 20.276 1.00 0.00 ATOM 279 NH1 ARG 37 31.842 36.381 19.845 1.00 0.00 ATOM 280 NH2 ARG 37 30.559 34.999 21.104 1.00 0.00 ATOM 281 O ARG 37 27.939 32.038 18.322 1.00 0.00 ATOM 282 C ARG 37 28.756 32.283 17.432 1.00 0.00 ATOM 283 N GLU 38 28.650 33.291 16.585 1.00 0.00 ATOM 284 CA GLU 38 27.533 34.252 16.618 1.00 0.00 ATOM 285 CB GLU 38 27.707 35.284 15.512 1.00 0.00 ATOM 286 CG GLU 38 26.574 36.322 15.485 1.00 0.00 ATOM 287 CD GLU 38 26.692 37.357 14.365 1.00 0.00 ATOM 288 OE1 GLU 38 27.750 37.363 13.698 1.00 0.00 ATOM 289 OE2 GLU 38 25.727 38.146 14.198 1.00 0.00 ATOM 290 O GLU 38 25.286 33.657 17.210 1.00 0.00 ATOM 291 C GLU 38 26.236 33.468 16.450 1.00 0.00 ATOM 292 N GLU 39 26.198 32.589 15.454 1.00 0.00 ATOM 293 CA GLU 39 25.004 31.777 15.199 1.00 0.00 ATOM 294 CB GLU 39 25.211 30.917 13.959 1.00 0.00 ATOM 295 CG GLU 39 25.328 31.757 12.688 1.00 0.00 ATOM 296 CD GLU 39 25.740 30.872 11.509 1.00 0.00 ATOM 297 OE1 GLU 39 26.835 30.266 11.535 1.00 0.00 ATOM 298 OE2 GLU 39 24.927 30.802 10.571 1.00 0.00 ATOM 299 O GLU 39 23.616 30.812 16.913 1.00 0.00 ATOM 300 C GLU 39 24.749 30.905 16.437 1.00 0.00 ATOM 301 N ALA 40 25.801 30.275 16.951 1.00 0.00 ATOM 302 CA ALA 40 25.671 29.425 18.128 1.00 0.00 ATOM 303 CB ALA 40 27.049 28.829 18.377 1.00 0.00 ATOM 304 O ALA 40 24.017 29.815 19.819 1.00 0.00 ATOM 305 C ALA 40 25.088 30.179 19.328 1.00 0.00 ATOM 306 N GLU 41 25.624 31.374 19.577 1.00 0.00 ATOM 307 CA GLU 41 25.164 32.278 20.653 1.00 0.00 ATOM 308 CB GLU 41 26.062 33.503 20.668 1.00 0.00 ATOM 309 CG GLU 41 25.807 34.334 21.935 1.00 0.00 ATOM 310 CD GLU 41 26.664 35.592 22.017 1.00 0.00 ATOM 311 OE1 GLU 41 27.644 35.708 21.253 1.00 0.00 ATOM 312 OE2 GLU 41 26.439 36.319 23.000 1.00 0.00 ATOM 313 O GLU 41 22.891 32.684 21.287 1.00 0.00 ATOM 314 C GLU 41 23.733 32.762 20.393 1.00 0.00 ATOM 315 N SER 42 23.427 33.134 19.152 1.00 0.00 ATOM 316 CA SER 42 22.073 33.601 18.801 1.00 0.00 ATOM 317 CB SER 42 22.054 34.123 17.356 1.00 0.00 ATOM 318 OG SER 42 22.794 35.347 17.271 1.00 0.00 ATOM 319 O SER 42 19.966 32.610 19.473 1.00 0.00 ATOM 320 C SER 42 21.058 32.462 18.926 1.00 0.00 ATOM 321 N PHE 43 21.478 31.274 18.502 1.00 0.00 ATOM 322 CA PHE 43 20.635 30.074 18.562 1.00 0.00 ATOM 323 CB PHE 43 21.245 28.911 17.794 1.00 0.00 ATOM 324 CG PHE 43 21.449 29.128 16.303 1.00 0.00 ATOM 325 CD1 PHE 43 20.681 30.077 15.643 1.00 0.00 ATOM 326 CD2 PHE 43 22.367 28.359 15.602 1.00 0.00 ATOM 327 CE1 PHE 43 20.845 30.264 14.283 1.00 0.00 ATOM 328 CE2 PHE 43 22.526 28.537 14.239 1.00 0.00 ATOM 329 CZ PHE 43 21.763 29.496 13.581 1.00 0.00 ATOM 330 O PHE 43 19.263 29.167 20.309 1.00 0.00 ATOM 331 C PHE 43 20.366 29.611 19.991 1.00 0.00 ATOM 332 N MET 44 21.375 29.717 20.848 1.00 0.00 ATOM 333 CA MET 44 21.233 29.304 22.257 1.00 0.00 ATOM 334 CB MET 44 22.530 29.526 23.012 1.00 0.00 ATOM 335 CG MET 44 22.452 29.060 24.471 1.00 0.00 ATOM 336 SD MET 44 24.060 29.122 25.340 1.00 0.00 ATOM 337 CE MET 44 24.208 30.884 25.421 1.00 0.00 ATOM 338 O MET 44 19.333 29.668 23.675 1.00 0.00 ATOM 339 C MET 44 20.179 30.169 22.936 1.00 0.00 ATOM 340 N THR 45 20.180 31.470 22.630 1.00 0.00 ATOM 341 CA THR 45 19.204 32.380 23.216 1.00 0.00 ATOM 342 CB THR 45 19.537 33.821 22.852 1.00 0.00 ATOM 343 CG2 THR 45 18.549 34.814 23.468 1.00 0.00 ATOM 344 OG1 THR 45 20.858 34.123 23.304 1.00 0.00 ATOM 345 O THR 45 16.852 31.945 23.527 1.00 0.00 ATOM 346 C THR 45 17.805 32.000 22.739 1.00 0.00 ATOM 347 N LYS 46 17.680 31.694 21.437 1.00 0.00 ATOM 348 CA LYS 46 16.383 31.347 20.866 1.00 0.00 ATOM 349 CB LYS 46 16.467 31.232 19.341 1.00 0.00 ATOM 350 CG LYS 46 16.679 32.592 18.703 1.00 0.00 ATOM 351 CD LYS 46 16.631 32.391 17.197 1.00 0.00 ATOM 352 CE LYS 46 16.905 33.704 16.520 1.00 0.00 ATOM 353 NZ LYS 46 16.880 33.634 15.070 1.00 0.00 ATOM 354 O LYS 46 14.690 30.036 21.942 1.00 0.00 ATOM 355 C LYS 46 15.846 30.082 21.515 1.00 0.00 ATOM 356 N LEU 47 16.686 29.056 21.598 1.00 0.00 ATOM 357 CA LEU 47 16.280 27.793 22.205 1.00 0.00 ATOM 358 CB LEU 47 17.298 26.682 21.967 1.00 0.00 ATOM 359 CG LEU 47 17.388 26.283 20.489 1.00 0.00 ATOM 360 CD1 LEU 47 18.363 25.129 20.388 1.00 0.00 ATOM 361 CD2 LEU 47 16.058 25.825 19.904 1.00 0.00 ATOM 362 O LEU 47 15.134 27.296 24.253 1.00 0.00 ATOM 363 C LEU 47 16.008 27.961 23.695 1.00 0.00 ATOM 364 N LYS 48 16.780 28.826 24.346 1.00 0.00 ATOM 365 CA LYS 48 16.608 29.073 25.793 1.00 0.00 ATOM 366 CB LYS 48 17.701 30.018 26.289 1.00 0.00 ATOM 367 CG LYS 48 17.639 30.196 27.800 1.00 0.00 ATOM 368 CD LYS 48 18.630 31.265 28.205 1.00 0.00 ATOM 369 CE LYS 48 18.658 31.362 29.716 1.00 0.00 ATOM 370 NZ LYS 48 19.662 32.294 30.223 1.00 0.00 ATOM 371 O LYS 48 14.428 29.151 26.791 1.00 0.00 ATOM 372 C LYS 48 15.203 29.640 25.967 1.00 0.00 ATOM 373 N GLU 49 14.877 30.669 25.193 1.00 0.00 ATOM 374 CA GLU 49 13.543 31.298 25.270 1.00 0.00 ATOM 375 CB GLU 49 13.435 32.527 24.381 1.00 0.00 ATOM 376 CG GLU 49 14.328 33.683 24.850 1.00 0.00 ATOM 377 CD GLU 49 14.295 34.904 23.920 1.00 0.00 ATOM 378 OE1 GLU 49 13.820 34.738 22.784 1.00 0.00 ATOM 379 OE2 GLU 49 14.917 35.955 24.214 1.00 0.00 ATOM 380 O GLU 49 11.426 30.190 25.609 1.00 0.00 ATOM 381 C GLU 49 12.452 30.261 24.944 1.00 0.00 ATOM 382 N LEU 50 12.771 29.373 23.996 1.00 0.00 ATOM 383 CA LEU 50 11.856 28.303 23.550 1.00 0.00 ATOM 384 CB LEU 50 12.332 27.737 22.217 1.00 0.00 ATOM 385 CG LEU 50 12.169 28.737 21.058 1.00 0.00 ATOM 386 CD1 LEU 50 13.036 28.304 19.867 1.00 0.00 ATOM 387 CD2 LEU 50 10.701 28.873 20.626 1.00 0.00 ATOM 388 O LEU 50 10.557 26.673 24.799 1.00 0.00 ATOM 389 C LEU 50 11.665 27.186 24.632 1.00 0.00 ATOM 390 N ALA 51 12.718 26.884 25.384 1.00 0.00 ATOM 391 CA ALA 51 12.639 25.861 26.420 1.00 0.00 ATOM 392 CB ALA 51 14.028 25.661 27.008 1.00 0.00 ATOM 393 O ALA 51 10.758 25.517 27.869 1.00 0.00 ATOM 394 C ALA 51 11.655 26.280 27.508 1.00 0.00 ATOM 395 N ALA 52 11.825 27.491 28.028 1.00 0.00 ATOM 396 CA ALA 52 10.948 27.987 29.063 1.00 0.00 ATOM 397 CB ALA 52 11.389 29.383 29.450 1.00 0.00 ATOM 398 O ALA 52 8.585 27.589 29.355 1.00 0.00 ATOM 399 C ALA 52 9.471 28.006 28.608 1.00 0.00 ATOM 400 N ALA 53 9.222 28.492 27.396 1.00 0.00 ATOM 401 CA ALA 53 7.863 28.553 26.870 1.00 0.00 ATOM 402 CB ALA 53 7.923 29.168 25.481 1.00 0.00 ATOM 403 O ALA 53 6.087 26.993 27.279 1.00 0.00 ATOM 404 C ALA 53 7.220 27.171 26.828 1.00 0.00 ATOM 405 N ALA 54 7.942 26.195 26.286 1.00 0.00 ATOM 406 CA ALA 54 7.424 24.816 26.193 1.00 0.00 ATOM 407 CB ALA 54 8.540 23.974 25.597 1.00 0.00 ATOM 408 O ALA 54 6.033 23.752 27.833 1.00 0.00 ATOM 409 C ALA 54 7.128 24.256 27.580 1.00 0.00 ATOM 410 N SER 55 8.105 24.345 28.477 1.00 0.00 ATOM 411 CA SER 55 7.932 23.843 29.836 1.00 0.00 ATOM 412 CB SER 55 8.614 22.503 29.954 1.00 0.00 ATOM 413 OG SER 55 8.432 21.865 31.227 1.00 0.00 ATOM 414 O SER 55 9.823 24.729 30.949 1.00 0.00 ATOM 415 C SER 55 8.596 24.689 30.853 1.00 0.00 ATOM 416 N SER 56 7.788 25.390 31.642 1.00 0.00 ATOM 417 CA SER 56 8.319 26.260 32.686 1.00 0.00 ATOM 418 CB SER 56 6.719 26.948 33.148 1.00 0.00 ATOM 419 OG SER 56 6.534 26.362 34.409 1.00 0.00 ATOM 420 O SER 56 9.956 25.946 34.411 1.00 0.00 ATOM 421 C SER 56 9.076 25.433 33.720 1.00 0.00 ATOM 422 N ALA 57 8.733 24.152 33.822 1.00 0.00 ATOM 423 CA ALA 57 9.400 23.245 34.791 1.00 0.00 ATOM 424 CB ALA 57 10.749 23.059 34.096 1.00 0.00 ATOM 425 O ALA 57 10.371 23.496 36.998 1.00 0.00 ATOM 426 C ALA 57 9.541 23.917 36.191 1.00 0.00 ATOM 427 N ASP 58 8.697 24.903 36.476 1.00 0.00 ATOM 428 CA ASP 58 8.745 25.593 37.759 1.00 0.00 ATOM 429 CB ASP 58 8.081 24.759 38.865 1.00 0.00 ATOM 430 CG ASP 58 7.989 25.570 40.141 1.00 0.00 ATOM 431 OD1 ASP 58 7.974 26.812 40.063 1.00 0.00 ATOM 432 OD2 ASP 58 7.955 24.898 41.179 1.00 0.00 ATOM 433 O ASP 58 10.791 26.749 37.238 1.00 0.00 ATOM 434 C ASP 58 10.179 26.047 38.049 1.00 0.00 ATOM 435 N GLU 59 10.762 25.646 39.160 1.00 0.00 ATOM 436 CA GLU 59 12.094 26.056 39.605 1.00 0.00 ATOM 437 CB GLU 59 12.320 25.669 41.060 1.00 0.00 ATOM 438 CG GLU 59 11.420 26.326 42.118 1.00 0.00 ATOM 439 CD GLU 59 11.798 25.950 43.562 1.00 0.00 ATOM 440 OE1 GLU 59 12.630 25.031 43.772 1.00 0.00 ATOM 441 OE2 GLU 59 11.364 26.708 44.461 1.00 0.00 ATOM 442 O GLU 59 14.339 25.909 38.738 1.00 0.00 ATOM 443 C GLU 59 13.208 25.425 38.746 1.00 0.00 ATOM 444 N GLY 60 12.877 24.352 38.032 1.00 0.00 ATOM 445 CA GLY 60 13.854 23.680 37.184 1.00 0.00 ATOM 446 O GLY 60 15.537 24.856 35.944 1.00 0.00 ATOM 447 C GLY 60 14.335 24.647 36.108 1.00 0.00 ATOM 448 N ALA 61 13.394 25.220 35.362 1.00 0.00 ATOM 449 CA ALA 61 13.739 26.187 34.280 1.00 0.00 ATOM 450 CB ALA 61 12.504 26.741 33.582 1.00 0.00 ATOM 451 O ALA 61 15.089 28.130 33.920 1.00 0.00 ATOM 452 C ALA 61 14.505 27.419 34.735 1.00 0.00 ATOM 453 N SER 62 14.391 27.739 36.016 1.00 0.00 ATOM 454 CA SER 62 15.213 28.809 36.598 1.00 0.00 ATOM 455 CB SER 62 14.580 29.281 37.923 1.00 0.00 ATOM 456 OG SER 62 13.254 29.798 37.681 1.00 0.00 ATOM 457 O SER 62 17.531 28.729 37.202 1.00 0.00 ATOM 458 C SER 62 16.629 28.251 36.512 1.00 0.00 ATOM 459 N VAL 63 16.793 27.160 35.770 1.00 0.00 ATOM 460 CA VAL 63 18.107 26.542 35.616 1.00 0.00 ATOM 461 CB VAL 63 17.754 26.438 34.110 1.00 0.00 ATOM 462 CG1 VAL 63 17.921 27.745 33.318 1.00 0.00 ATOM 463 CG2 VAL 63 18.517 25.322 33.413 1.00 0.00 ATOM 464 O VAL 63 19.870 28.175 35.538 1.00 0.00 ATOM 465 C VAL 63 19.575 26.984 35.629 1.00 0.00 ATOM 466 N ALA 64 20.486 26.023 35.744 1.00 0.00 ATOM 467 CA ALA 64 21.912 26.331 35.765 1.00 0.00 ATOM 468 CB ALA 64 22.556 25.987 37.106 1.00 0.00 ATOM 469 O ALA 64 22.209 24.676 34.050 1.00 0.00 ATOM 470 C ALA 64 22.535 25.807 34.484 1.00 0.00 ATOM 471 N TYR 65 23.386 26.589 33.853 1.00 0.00 ATOM 472 CA TYR 65 23.970 26.180 32.584 1.00 0.00 ATOM 473 CB TYR 65 23.145 26.622 31.369 1.00 0.00 ATOM 474 CG TYR 65 23.095 28.143 31.239 1.00 0.00 ATOM 475 CD1 TYR 65 24.059 28.777 30.478 1.00 0.00 ATOM 476 CD2 TYR 65 22.114 28.866 31.918 1.00 0.00 ATOM 477 CE1 TYR 65 24.034 30.147 30.399 1.00 0.00 ATOM 478 CE2 TYR 65 22.100 30.247 31.821 1.00 0.00 ATOM 479 CZ TYR 65 23.072 30.863 31.075 1.00 0.00 ATOM 480 OH TYR 65 23.091 32.187 30.845 1.00 0.00 ATOM 481 O TYR 65 25.844 27.612 33.133 1.00 0.00 ATOM 482 C TYR 65 25.413 26.633 32.506 1.00 0.00 ATOM 483 N LYS 66 26.173 25.882 31.687 1.00 0.00 ATOM 484 CA LYS 66 27.560 26.201 31.361 1.00 0.00 ATOM 485 CB LYS 66 28.563 25.275 32.038 1.00 0.00 ATOM 486 CG LYS 66 28.628 25.499 33.543 1.00 0.00 ATOM 487 CD LYS 66 29.655 24.544 34.117 1.00 0.00 ATOM 488 CE LYS 66 29.668 24.668 35.621 1.00 0.00 ATOM 489 NZ LYS 66 30.618 23.696 36.147 1.00 0.00 ATOM 490 O LYS 66 26.996 25.375 29.181 1.00 0.00 ATOM 491 C LYS 66 27.757 26.069 29.855 1.00 0.00 ATOM 492 N ILE 67 28.805 26.703 29.335 1.00 0.00 ATOM 493 CA ILE 67 29.094 26.646 27.899 1.00 0.00 ATOM 494 CB ILE 67 28.648 27.920 27.158 1.00 0.00 ATOM 495 CG1 ILE 67 28.644 27.660 25.646 1.00 0.00 ATOM 496 CG2 ILE 67 29.510 29.141 27.501 1.00 0.00 ATOM 497 CD1 ILE 67 27.784 28.716 24.939 1.00 0.00 ATOM 498 O ILE 67 31.378 26.953 28.566 1.00 0.00 ATOM 499 C ILE 67 30.601 26.484 27.734 1.00 0.00 ATOM 500 N LYS 68 31.013 25.818 26.659 1.00 0.00 ATOM 501 CA LYS 68 32.429 25.608 26.400 1.00 0.00 ATOM 502 CB LYS 68 32.531 24.681 25.196 1.00 0.00 ATOM 503 CG LYS 68 32.278 23.222 25.577 1.00 0.00 ATOM 504 CD LYS 68 32.565 22.312 24.370 1.00 0.00 ATOM 505 CE LYS 68 32.260 20.847 24.704 1.00 0.00 ATOM 506 NZ LYS 68 32.427 19.977 23.538 1.00 0.00 ATOM 507 O LYS 68 32.339 27.983 25.967 1.00 0.00 ATOM 508 C LYS 68 33.053 26.986 26.072 1.00 0.00 ATOM 509 N ASP 69 34.373 27.025 25.915 1.00 0.00 ATOM 510 CA ASP 69 35.060 28.273 25.603 1.00 0.00 ATOM 511 CB ASP 69 36.557 28.039 25.554 1.00 0.00 ATOM 512 CG ASP 69 37.373 29.331 25.394 1.00 0.00 ATOM 513 OD1 ASP 69 36.751 30.413 25.299 1.00 0.00 ATOM 514 OD2 ASP 69 38.605 29.227 25.494 1.00 0.00 ATOM 515 O ASP 69 34.526 28.194 23.265 1.00 0.00 ATOM 516 C ASP 69 34.510 28.854 24.305 1.00 0.00 ATOM 517 N LEU 70 34.024 30.090 24.366 1.00 0.00 ATOM 518 CA LEU 70 33.483 30.733 23.198 1.00 0.00 ATOM 519 CB LEU 70 32.380 31.660 23.717 1.00 0.00 ATOM 520 CG LEU 70 31.198 31.002 24.423 1.00 0.00 ATOM 521 CD1 LEU 70 30.180 31.995 24.950 1.00 0.00 ATOM 522 CD2 LEU 70 30.425 30.359 23.322 1.00 0.00 ATOM 523 O LEU 70 35.049 32.500 23.277 1.00 0.00 ATOM 524 C LEU 70 34.617 31.590 22.596 1.00 0.00 ATOM 525 N GLU 71 34.809 31.431 21.276 1.00 0.00 ATOM 526 CA GLU 71 35.726 32.189 20.367 1.00 0.00 ATOM 527 CB GLU 71 36.784 33.049 21.059 1.00 0.00 ATOM 528 CG GLU 71 36.365 34.502 20.889 1.00 0.00 ATOM 529 CD GLU 71 37.233 35.485 21.668 1.00 0.00 ATOM 530 OE1 GLU 71 38.461 35.286 21.729 1.00 0.00 ATOM 531 OE2 GLU 71 36.687 36.574 21.963 1.00 0.00 ATOM 532 O GLU 71 36.844 30.194 19.721 1.00 0.00 ATOM 533 C GLU 71 36.472 31.309 19.361 1.00 0.00 ATOM 534 N GLY 72 36.252 31.598 18.069 1.00 0.00 ATOM 535 CA GLY 72 36.615 30.640 17.000 1.00 0.00 ATOM 536 O GLY 72 36.287 28.255 17.307 1.00 0.00 ATOM 537 C GLY 72 35.817 29.375 17.345 1.00 0.00 ATOM 538 N GLN 73 34.613 29.623 17.841 1.00 0.00 ATOM 539 CA GLN 73 33.847 28.524 18.396 1.00 0.00 ATOM 540 CB GLN 73 33.905 28.186 19.871 1.00 0.00 ATOM 541 CG GLN 73 35.018 27.127 19.879 1.00 0.00 ATOM 542 CD GLN 73 35.080 26.304 21.154 1.00 0.00 ATOM 543 OE1 GLN 73 36.084 26.227 21.838 1.00 0.00 ATOM 544 NE2 GLN 73 33.985 25.659 21.456 1.00 0.00 ATOM 545 O GLN 73 31.467 28.827 17.967 1.00 0.00 ATOM 546 C GLN 73 32.552 28.378 17.660 1.00 0.00 ATOM 547 N VAL 74 32.954 27.580 16.471 1.00 0.00 ATOM 548 CA VAL 74 31.921 27.120 15.515 1.00 0.00 ATOM 549 CB VAL 74 32.591 26.602 14.240 1.00 0.00 ATOM 550 CG1 VAL 74 33.413 27.708 13.603 1.00 0.00 ATOM 551 CG2 VAL 74 33.509 25.399 14.482 1.00 0.00 ATOM 552 O VAL 74 30.163 25.437 15.521 1.00 0.00 ATOM 553 C VAL 74 31.038 26.035 16.143 1.00 0.00 ATOM 554 N GLU 75 31.408 25.692 17.375 1.00 0.00 ATOM 555 CA GLU 75 30.775 24.610 18.134 1.00 0.00 ATOM 556 CB GLU 75 31.572 23.313 17.988 1.00 0.00 ATOM 557 CG GLU 75 33.029 23.381 18.490 1.00 0.00 ATOM 558 CD GLU 75 33.763 22.034 18.368 1.00 0.00 ATOM 559 OE1 GLU 75 33.167 21.063 17.841 1.00 0.00 ATOM 560 OE2 GLU 75 34.901 21.980 18.881 1.00 0.00 ATOM 561 O GLU 75 31.648 25.567 20.154 1.00 0.00 ATOM 562 C GLU 75 30.694 25.018 19.602 1.00 0.00 ATOM 563 N LEU 76 29.555 24.748 20.232 1.00 0.00 ATOM 564 CA LEU 76 29.371 25.089 21.633 1.00 0.00 ATOM 565 CB LEU 76 28.467 26.319 21.751 1.00 0.00 ATOM 566 CG LEU 76 29.030 27.536 21.019 1.00 0.00 ATOM 567 CD1 LEU 76 28.128 28.725 21.272 1.00 0.00 ATOM 568 CD2 LEU 76 30.493 27.790 21.390 1.00 0.00 ATOM 569 O LEU 76 27.985 23.162 21.700 1.00 0.00 ATOM 570 C LEU 76 28.673 23.964 22.349 1.00 0.00 ATOM 571 N ASP 77 28.954 23.860 23.630 1.00 0.00 ATOM 572 CA ASP 77 28.240 22.895 24.469 1.00 0.00 ATOM 573 CB ASP 77 29.195 21.821 24.961 1.00 0.00 ATOM 574 CG ASP 77 28.561 20.692 25.743 1.00 0.00 ATOM 575 OD1 ASP 77 27.723 21.001 26.624 1.00 0.00 ATOM 576 OD2 ASP 77 28.991 19.546 25.495 1.00 0.00 ATOM 577 O ASP 77 28.296 24.119 26.508 1.00 0.00 ATOM 578 C ASP 77 27.609 23.637 25.607 1.00 0.00 ATOM 579 N ALA 78 26.284 23.734 25.581 1.00 0.00 ATOM 580 CA ALA 78 25.555 24.429 26.636 1.00 0.00 ATOM 581 CB ALA 78 24.789 25.641 26.134 1.00 0.00 ATOM 582 O ALA 78 23.810 22.758 26.689 1.00 0.00 ATOM 583 C ALA 78 24.646 23.408 27.314 1.00 0.00 ATOM 584 N ALA 79 24.849 23.272 28.625 1.00 0.00 ATOM 585 CA ALA 79 24.070 22.294 29.420 1.00 0.00 ATOM 586 CB ALA 79 25.012 21.417 30.243 1.00 0.00 ATOM 587 O ALA 79 23.549 23.548 31.353 1.00 0.00 ATOM 588 C ALA 79 23.092 22.985 30.362 1.00 0.00 ATOM 589 N PHE 80 21.833 22.616 30.241 1.00 0.00 ATOM 590 CA PHE 80 20.767 23.140 31.111 1.00 0.00 ATOM 591 CB PHE 80 19.506 23.465 30.291 1.00 0.00 ATOM 592 CG PHE 80 19.719 24.646 29.349 1.00 0.00 ATOM 593 CD1 PHE 80 20.104 24.387 28.046 1.00 0.00 ATOM 594 CD2 PHE 80 19.504 25.958 29.760 1.00 0.00 ATOM 595 CE1 PHE 80 20.254 25.444 27.167 1.00 0.00 ATOM 596 CE2 PHE 80 19.664 27.012 28.880 1.00 0.00 ATOM 597 CZ PHE 80 20.039 26.759 27.568 1.00 0.00 ATOM 598 O PHE 80 19.976 20.970 31.815 1.00 0.00 ATOM 599 C PHE 80 20.397 22.082 32.142 1.00 0.00 ATOM 600 N THR 81 20.584 22.445 33.409 1.00 0.00 ATOM 601 CA THR 81 20.190 21.546 34.498 1.00 0.00 ATOM 602 CB THR 81 21.227 21.458 35.611 1.00 0.00 ATOM 603 CG2 THR 81 20.785 20.521 36.745 1.00 0.00 ATOM 604 OG1 THR 81 22.482 21.062 35.044 1.00 0.00 ATOM 605 O THR 81 18.769 23.173 35.541 1.00 0.00 ATOM 606 C THR 81 18.899 22.007 35.166 1.00 0.00 ATOM 607 N PHE 82 17.964 21.081 35.353 1.00 0.00 ATOM 608 CA PHE 82 16.738 21.413 35.964 1.00 0.00 ATOM 609 CB PHE 82 15.577 20.873 35.125 1.00 0.00 ATOM 610 CG PHE 82 15.545 21.484 33.729 1.00 0.00 ATOM 611 CD1 PHE 82 15.971 20.736 32.650 1.00 0.00 ATOM 612 CD2 PHE 82 15.070 22.765 33.525 1.00 0.00 ATOM 613 CE1 PHE 82 15.906 21.283 31.373 1.00 0.00 ATOM 614 CE2 PHE 82 15.011 23.315 32.270 1.00 0.00 ATOM 615 CZ PHE 82 15.435 22.573 31.172 1.00 0.00 ATOM 616 O PHE 82 17.701 20.259 37.819 1.00 0.00 ATOM 617 C PHE 82 16.706 20.809 37.345 1.00 0.00 ATOM 618 N SER 83 15.555 20.907 38.003 1.00 0.00 ATOM 619 CA SER 83 15.403 20.358 39.345 1.00 0.00 ATOM 620 CB SER 83 14.224 21.049 39.979 1.00 0.00 ATOM 621 OG SER 83 14.498 22.442 39.926 1.00 0.00 ATOM 622 O SER 83 15.394 18.155 40.293 1.00 0.00 ATOM 623 C SER 83 15.097 18.864 39.331 1.00 0.00 ATOM 624 N CYS 84 14.445 18.402 38.269 1.00 0.00 ATOM 625 CA CYS 84 14.110 17.008 38.156 1.00 0.00 ATOM 626 CB CYS 84 13.138 16.475 39.077 1.00 0.00 ATOM 627 SG CYS 84 13.395 14.707 39.124 1.00 0.00 ATOM 628 O CYS 84 14.345 17.349 35.740 1.00 0.00 ATOM 629 C CYS 84 14.332 16.584 36.705 1.00 0.00 ATOM 630 N GLN 85 14.611 15.288 36.610 1.00 0.00 ATOM 631 CA GLN 85 14.872 14.619 35.343 1.00 0.00 ATOM 632 CB GLN 85 15.117 13.150 35.705 1.00 0.00 ATOM 633 CG GLN 85 13.902 12.275 35.462 1.00 0.00 ATOM 634 CD GLN 85 14.028 10.907 36.062 1.00 0.00 ATOM 635 OE1 GLN 85 14.194 9.890 35.402 1.00 0.00 ATOM 636 NE2 GLN 85 13.858 10.903 37.340 1.00 0.00 ATOM 637 O GLN 85 13.955 14.901 33.109 1.00 0.00 ATOM 638 C GLN 85 13.741 14.842 34.319 1.00 0.00 ATOM 639 N ALA 86 12.530 14.991 34.849 1.00 0.00 ATOM 640 CA ALA 86 11.297 15.152 34.077 1.00 0.00 ATOM 641 CB ALA 86 10.108 15.342 34.965 1.00 0.00 ATOM 642 O ALA 86 11.058 16.375 32.027 1.00 0.00 ATOM 643 C ALA 86 11.348 16.415 33.223 1.00 0.00 ATOM 644 N GLU 87 11.697 17.538 33.843 1.00 0.00 ATOM 645 CA GLU 87 11.782 18.810 33.121 1.00 0.00 ATOM 646 CB GLU 87 12.130 19.936 34.086 1.00 0.00 ATOM 647 CG GLU 87 11.024 20.125 35.124 1.00 0.00 ATOM 648 CD GLU 87 11.080 19.268 36.372 1.00 0.00 ATOM 649 OE1 GLU 87 11.970 18.406 36.396 1.00 0.00 ATOM 650 OE2 GLU 87 10.233 19.488 37.254 1.00 0.00 ATOM 651 O GLU 87 12.650 19.196 30.918 1.00 0.00 ATOM 652 C GLU 87 12.820 18.660 32.014 1.00 0.00 ATOM 653 N MET 88 13.893 17.931 32.301 1.00 0.00 ATOM 654 CA MET 88 14.952 17.716 31.314 1.00 0.00 ATOM 655 CB MET 88 16.098 16.937 31.982 1.00 0.00 ATOM 656 CG MET 88 16.633 15.723 31.219 1.00 0.00 ATOM 657 SD MET 88 17.910 14.861 32.197 1.00 0.00 ATOM 658 CE MET 88 16.994 13.648 33.082 1.00 0.00 ATOM 659 O MET 88 14.593 17.264 28.984 1.00 0.00 ATOM 660 C MET 88 14.364 16.927 30.146 1.00 0.00 ATOM 661 N ILE 89 13.579 15.900 30.457 1.00 0.00 ATOM 662 CA ILE 89 12.962 15.080 29.421 1.00 0.00 ATOM 663 CB ILE 89 12.260 13.901 30.106 1.00 0.00 ATOM 664 CG1 ILE 89 13.315 12.966 30.717 1.00 0.00 ATOM 665 CG2 ILE 89 11.335 13.199 29.099 1.00 0.00 ATOM 666 CD1 ILE 89 12.789 12.021 31.815 1.00 0.00 ATOM 667 O ILE 89 11.956 15.818 27.356 1.00 0.00 ATOM 668 C ILE 89 12.011 15.955 28.579 1.00 0.00 ATOM 669 N ILE 90 11.272 16.843 29.238 1.00 0.00 ATOM 670 CA ILE 90 10.341 17.720 28.538 1.00 0.00 ATOM 671 CB ILE 90 9.524 18.510 29.558 1.00 0.00 ATOM 672 CG1 ILE 90 8.569 17.577 30.322 1.00 0.00 ATOM 673 CG2 ILE 90 8.743 19.587 28.811 1.00 0.00 ATOM 674 CD1 ILE 90 7.922 18.224 31.549 1.00 0.00 ATOM 675 O ILE 90 10.772 18.851 26.464 1.00 0.00 ATOM 676 C ILE 90 11.156 18.638 27.614 1.00 0.00 ATOM 677 N PHE 91 12.240 19.180 28.167 1.00 0.00 ATOM 678 CA PHE 91 13.168 20.035 27.403 1.00 0.00 ATOM 679 CB PHE 91 14.340 20.480 28.288 1.00 0.00 ATOM 680 CG PHE 91 15.439 21.122 27.450 1.00 0.00 ATOM 681 CD1 PHE 91 15.270 22.414 26.968 1.00 0.00 ATOM 682 CD2 PHE 91 16.553 20.374 27.066 1.00 0.00 ATOM 683 CE1 PHE 91 16.222 22.973 26.118 1.00 0.00 ATOM 684 CE2 PHE 91 17.499 20.946 26.220 1.00 0.00 ATOM 685 CZ PHE 91 17.334 22.241 25.760 1.00 0.00 ATOM 686 O PHE 91 13.712 19.821 25.076 1.00 0.00 ATOM 687 C PHE 91 13.679 19.278 26.182 1.00 0.00 ATOM 688 N GLU 92 14.075 18.025 26.381 1.00 0.00 ATOM 689 CA GLU 92 14.584 17.200 25.279 1.00 0.00 ATOM 690 CB GLU 92 14.970 15.834 25.840 1.00 0.00 ATOM 691 CG GLU 92 15.254 14.824 24.725 1.00 0.00 ATOM 692 CD GLU 92 16.407 15.267 23.833 1.00 0.00 ATOM 693 OE1 GLU 92 17.367 15.781 24.414 1.00 0.00 ATOM 694 OE2 GLU 92 16.282 15.121 22.596 1.00 0.00 ATOM 695 O GLU 92 13.738 17.222 23.033 1.00 0.00 ATOM 696 C GLU 92 13.491 17.044 24.227 1.00 0.00 ATOM 697 N LEU 93 12.282 16.713 24.670 1.00 0.00 ATOM 698 CA LEU 93 11.149 16.537 23.748 1.00 0.00 ATOM 699 CB LEU 93 9.889 16.159 24.528 1.00 0.00 ATOM 700 CG LEU 93 10.011 14.776 25.154 1.00 0.00 ATOM 701 CD1 LEU 93 8.813 14.476 26.039 1.00 0.00 ATOM 702 CD2 LEU 93 10.145 13.759 24.037 1.00 0.00 ATOM 703 O LEU 93 10.944 17.761 21.695 1.00 0.00 ATOM 704 C LEU 93 10.894 17.797 22.925 1.00 0.00 ATOM 705 N SER 94 10.709 18.923 23.607 1.00 0.00 ATOM 706 CA SER 94 10.461 20.179 22.924 1.00 0.00 ATOM 707 CB SER 94 10.159 21.212 23.993 1.00 0.00 ATOM 708 OG SER 94 11.264 21.376 24.884 1.00 0.00 ATOM 709 O SER 94 11.458 20.940 20.863 1.00 0.00 ATOM 710 C SER 94 11.650 20.570 22.022 1.00 0.00 ATOM 711 N LEU 95 12.866 20.454 22.548 1.00 0.00 ATOM 712 CA LEU 95 14.058 20.793 21.779 1.00 0.00 ATOM 713 CB LEU 95 15.309 20.610 22.645 1.00 0.00 ATOM 714 CG LEU 95 16.555 21.222 22.022 1.00 0.00 ATOM 715 CD1 LEU 95 16.420 22.734 21.913 1.00 0.00 ATOM 716 CD2 LEU 95 17.791 20.888 22.852 1.00 0.00 ATOM 717 O LEU 95 14.750 20.404 19.516 1.00 0.00 ATOM 718 C LEU 95 14.147 19.971 20.498 1.00 0.00 ATOM 719 N ARG 96 13.544 18.786 20.510 1.00 0.00 ATOM 720 CA ARG 96 13.558 17.897 19.321 1.00 0.00 ATOM 721 CB ARG 96 12.834 16.594 19.609 1.00 0.00 ATOM 722 CG ARG 96 13.632 15.725 20.561 1.00 0.00 ATOM 723 CD ARG 96 12.829 14.488 20.883 1.00 0.00 ATOM 724 NE ARG 96 13.533 13.651 21.850 1.00 0.00 ATOM 725 CZ ARG 96 13.010 12.543 22.366 1.00 0.00 ATOM 726 NH1 ARG 96 13.700 11.831 23.243 1.00 0.00 ATOM 727 NH2 ARG 96 11.791 12.120 22.027 1.00 0.00 ATOM 728 O ARG 96 13.508 18.715 17.066 1.00 0.00 ATOM 729 C ARG 96 12.911 18.611 18.137 1.00 0.00 ATOM 730 N SER 97 11.691 19.099 18.333 1.00 0.00 ATOM 731 CA SER 97 10.979 19.803 17.271 1.00 0.00 ATOM 732 CB SER 97 9.532 20.072 17.685 1.00 0.00 ATOM 733 OG SER 97 9.481 20.843 18.873 1.00 0.00 ATOM 734 O SER 97 11.807 21.392 15.675 1.00 0.00 ATOM 735 C SER 97 11.776 21.034 16.853 1.00 0.00 ATOM 736 N LEU 98 12.421 21.681 17.820 1.00 0.00 ATOM 737 CA LEU 98 13.215 22.870 17.534 1.00 0.00 ATOM 738 CB LEU 98 13.692 23.453 18.884 1.00 0.00 ATOM 739 CG LEU 98 12.564 24.012 19.753 1.00 0.00 ATOM 740 CD1 LEU 98 13.109 24.433 21.122 1.00 0.00 ATOM 741 CD2 LEU 98 11.885 25.218 19.108 1.00 0.00 ATOM 742 O LEU 98 14.749 23.288 15.699 1.00 0.00 ATOM 743 C LEU 98 14.409 22.543 16.612 1.00 0.00 ATOM 744 N ALA 99 15.026 21.389 16.861 1.00 0.00 ATOM 745 CA ALA 99 16.117 20.850 16.052 1.00 0.00 ATOM 746 CB ALA 99 16.627 19.569 16.720 1.00 0.00 ATOM 747 O ALA 99 14.539 20.607 14.218 1.00 0.00 ATOM 748 C ALA 99 15.740 20.536 14.585 1.00 0.00 TER END