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 4 Thu Jun 26 12:15:37 2008 MODEL 4 PARENT 2jz5_A REMARK 7 REMARK 7 ALLPARENTS 2jz5_A ATOM 1 N MET 1 13.343 20.262 11.327 1.00 0.00 ATOM 2 CA MET 1 13.359 20.998 10.049 1.00 0.00 ATOM 3 CB MET 1 13.625 22.488 10.310 1.00 0.00 ATOM 4 CG MET 1 12.526 23.089 11.183 1.00 0.00 ATOM 5 SD MET 1 12.882 24.760 11.817 1.00 0.00 ATOM 6 CE MET 1 12.640 25.683 10.314 1.00 0.00 ATOM 7 O MET 1 15.524 20.181 9.444 1.00 0.00 ATOM 8 C MET 1 14.373 20.381 9.080 1.00 0.00 ATOM 9 N LYS 2 13.908 20.002 7.890 1.00 0.00 ATOM 10 CA LYS 2 14.763 19.342 6.877 1.00 0.00 ATOM 11 CB LYS 2 13.950 19.020 5.623 1.00 0.00 ATOM 12 CG LYS 2 12.939 17.909 5.826 1.00 0.00 ATOM 13 CD LYS 2 12.295 17.600 4.476 1.00 0.00 ATOM 14 CE LYS 2 11.175 16.595 4.602 1.00 0.00 ATOM 15 NZ LYS 2 10.535 16.325 3.309 1.00 0.00 ATOM 16 O LYS 2 17.098 19.624 6.444 1.00 0.00 ATOM 17 C LYS 2 15.993 20.164 6.477 1.00 0.00 ATOM 18 N ASP 3 15.789 21.471 6.313 1.00 0.00 ATOM 19 CA ASP 3 16.872 22.411 5.983 1.00 0.00 ATOM 20 CB ASP 3 16.395 23.865 5.836 1.00 0.00 ATOM 21 CG ASP 3 17.565 24.766 5.429 1.00 0.00 ATOM 22 OD1 ASP 3 18.105 24.531 4.341 1.00 0.00 ATOM 23 OD2 ASP 3 17.944 25.642 6.238 1.00 0.00 ATOM 24 O ASP 3 19.136 22.344 6.810 1.00 0.00 ATOM 25 C ASP 3 17.934 22.448 7.070 1.00 0.00 ATOM 26 N VAL 4 17.464 22.643 8.298 1.00 0.00 ATOM 27 CA VAL 4 18.399 22.759 9.418 1.00 0.00 ATOM 28 CB VAL 4 17.749 23.242 10.709 1.00 0.00 ATOM 29 CG1 VAL 4 16.960 22.166 11.465 1.00 0.00 ATOM 30 CG2 VAL 4 18.843 23.910 11.533 1.00 0.00 ATOM 31 O VAL 4 20.410 21.549 9.655 1.00 0.00 ATOM 32 C VAL 4 19.199 21.452 9.570 1.00 0.00 ATOM 33 N VAL 5 18.542 20.316 9.342 1.00 0.00 ATOM 34 CA VAL 5 19.199 18.996 9.394 1.00 0.00 ATOM 35 CB VAL 5 18.127 17.893 9.381 1.00 0.00 ATOM 36 CG1 VAL 5 18.696 16.476 9.371 1.00 0.00 ATOM 37 CG2 VAL 5 17.264 17.962 10.629 1.00 0.00 ATOM 38 O VAL 5 21.317 18.223 8.499 1.00 0.00 ATOM 39 C VAL 5 20.297 18.858 8.302 1.00 0.00 ATOM 40 N ASP 6 20.035 19.414 7.121 1.00 0.00 ATOM 41 CA ASP 6 20.946 19.387 5.960 1.00 0.00 ATOM 42 CB ASP 6 20.015 19.727 4.779 1.00 0.00 ATOM 43 CG ASP 6 20.479 19.421 3.347 1.00 0.00 ATOM 44 OD1 ASP 6 21.462 18.669 3.158 1.00 0.00 ATOM 45 OD2 ASP 6 19.744 19.851 2.420 1.00 0.00 ATOM 46 O ASP 6 23.059 20.182 6.951 1.00 0.00 ATOM 47 C ASP 6 22.131 20.373 6.176 1.00 0.00 ATOM 48 N LYS 7 22.098 21.424 5.358 1.00 0.00 ATOM 49 CA LYS 7 22.927 22.622 5.464 1.00 0.00 ATOM 50 CB LYS 7 23.731 22.790 4.173 1.00 0.00 ATOM 51 CG LYS 7 24.467 24.136 4.151 1.00 0.00 ATOM 52 CD LYS 7 25.107 24.375 2.795 1.00 0.00 ATOM 53 CE LYS 7 25.798 25.744 2.753 1.00 0.00 ATOM 54 NZ LYS 7 24.820 26.830 2.684 1.00 0.00 ATOM 55 O LYS 7 21.179 23.990 4.596 1.00 0.00 ATOM 56 C LYS 7 21.898 23.742 5.563 1.00 0.00 ATOM 57 N CYS 8 22.055 24.549 6.592 1.00 0.00 ATOM 58 CA CYS 8 21.068 25.621 6.755 1.00 0.00 ATOM 59 CB CYS 8 20.947 25.997 8.236 1.00 0.00 ATOM 60 SG CYS 8 22.275 27.075 8.840 1.00 0.00 ATOM 61 O CYS 8 22.369 27.200 5.414 1.00 0.00 ATOM 62 C CYS 8 21.270 26.731 5.702 1.00 0.00 ATOM 63 N SER 9 20.232 26.914 4.890 1.00 0.00 ATOM 64 CA SER 9 20.296 27.857 3.742 1.00 0.00 ATOM 65 CB SER 9 18.960 27.921 2.988 1.00 0.00 ATOM 66 OG SER 9 18.768 26.760 2.191 1.00 0.00 ATOM 67 O SER 9 21.544 29.889 3.528 1.00 0.00 ATOM 68 C SER 9 20.676 29.272 4.157 1.00 0.00 ATOM 69 N THR 10 20.187 29.682 5.319 1.00 0.00 ATOM 70 CA THR 10 20.461 31.020 5.875 1.00 0.00 ATOM 71 CB THR 10 19.517 31.397 7.014 1.00 0.00 ATOM 72 CG2 THR 10 19.654 32.818 7.572 1.00 0.00 ATOM 73 OG1 THR 10 18.249 31.275 6.407 1.00 0.00 ATOM 74 O THR 10 22.494 32.193 6.106 1.00 0.00 ATOM 75 C THR 10 21.895 31.157 6.343 1.00 0.00 ATOM 76 N LYS 11 22.316 30.212 7.175 1.00 0.00 ATOM 77 CA LYS 11 23.650 30.348 7.803 1.00 0.00 ATOM 78 CB LYS 11 23.430 31.077 9.138 1.00 0.00 ATOM 79 CG LYS 11 23.154 32.580 8.863 1.00 0.00 ATOM 80 CD LYS 11 22.493 33.395 9.961 1.00 0.00 ATOM 81 CE LYS 11 23.589 33.850 10.906 1.00 0.00 ATOM 82 NZ LYS 11 23.059 34.598 12.020 1.00 0.00 ATOM 83 O LYS 11 25.641 29.061 8.377 1.00 0.00 ATOM 84 C LYS 11 24.587 29.118 7.756 1.00 0.00 ATOM 85 N GLY 12 24.289 28.166 6.867 1.00 0.00 ATOM 86 CA GLY 12 25.129 26.993 6.517 1.00 0.00 ATOM 87 O GLY 12 26.237 25.033 7.356 1.00 0.00 ATOM 88 C GLY 12 25.496 25.981 7.620 1.00 0.00 ATOM 89 N CYS 13 24.989 26.176 8.830 1.00 0.00 ATOM 90 CA CYS 13 25.165 25.262 9.977 1.00 0.00 ATOM 91 CB CYS 13 24.391 25.727 11.220 1.00 0.00 ATOM 92 SG CYS 13 22.619 25.254 11.354 1.00 0.00 ATOM 93 O CYS 13 23.555 23.811 8.932 1.00 0.00 ATOM 94 C CYS 13 24.613 23.894 9.565 1.00 0.00 ATOM 95 N ALA 14 25.351 22.873 9.919 1.00 0.00 ATOM 96 CA ALA 14 24.875 21.516 9.654 1.00 0.00 ATOM 97 CB ALA 14 26.073 20.633 9.351 1.00 0.00 ATOM 98 O ALA 14 24.654 21.203 11.997 1.00 0.00 ATOM 99 C ALA 14 24.126 21.040 10.896 1.00 0.00 ATOM 100 N ILE 15 22.817 20.973 10.756 1.00 0.00 ATOM 101 CA ILE 15 22.047 20.470 11.914 1.00 0.00 ATOM 102 CB ILE 15 20.928 21.370 12.486 1.00 0.00 ATOM 103 CG1 ILE 15 21.612 22.473 13.289 1.00 0.00 ATOM 104 CG2 ILE 15 19.800 20.705 13.303 1.00 0.00 ATOM 105 CD1 ILE 15 22.589 21.993 14.379 1.00 0.00 ATOM 106 O ILE 15 21.719 18.259 10.950 1.00 0.00 ATOM 107 C ILE 15 21.783 18.968 11.940 1.00 0.00 ATOM 108 N ASP 16 21.862 18.516 13.167 1.00 0.00 ATOM 109 CA ASP 16 21.486 17.146 13.502 1.00 0.00 ATOM 110 CB ASP 16 22.708 16.396 14.033 1.00 0.00 ATOM 111 CG ASP 16 23.134 16.929 15.394 1.00 0.00 ATOM 112 OD1 ASP 16 23.709 18.037 15.403 1.00 0.00 ATOM 113 OD2 ASP 16 22.930 16.168 16.367 1.00 0.00 ATOM 114 O ASP 16 20.148 18.027 15.345 1.00 0.00 ATOM 115 C ASP 16 20.352 17.135 14.529 1.00 0.00 ATOM 116 N ILE 17 19.675 16.013 14.482 1.00 0.00 ATOM 117 CA ILE 17 18.535 15.699 15.350 1.00 0.00 ATOM 118 CB ILE 17 17.671 14.770 14.491 1.00 0.00 ATOM 119 CG1 ILE 17 17.069 15.562 13.314 1.00 0.00 ATOM 120 CG2 ILE 17 16.651 13.929 15.272 1.00 0.00 ATOM 121 CD1 ILE 17 16.001 16.586 13.681 1.00 0.00 ATOM 122 O ILE 17 18.162 15.098 17.660 1.00 0.00 ATOM 123 C ILE 17 18.963 15.122 16.722 1.00 0.00 ATOM 124 N GLY 18 20.157 14.536 16.728 1.00 0.00 ATOM 125 CA GLY 18 20.770 13.935 17.923 1.00 0.00 ATOM 126 O GLY 18 20.614 15.992 19.175 1.00 0.00 ATOM 127 C GLY 18 20.533 14.775 19.185 1.00 0.00 ATOM 128 N THR 19 20.003 14.095 20.188 1.00 0.00 ATOM 129 CA THR 19 19.965 14.691 21.531 1.00 0.00 ATOM 130 CB THR 19 19.028 13.950 22.484 1.00 0.00 ATOM 131 CG2 THR 19 17.607 13.826 21.923 1.00 0.00 ATOM 132 OG1 THR 19 19.573 12.658 22.740 1.00 0.00 ATOM 133 O THR 19 22.311 14.076 21.461 1.00 0.00 ATOM 134 C THR 19 21.409 14.667 22.064 1.00 0.00 ATOM 135 N VAL 20 21.633 15.336 23.174 1.00 0.00 ATOM 136 CA VAL 20 22.982 15.330 23.777 1.00 0.00 ATOM 137 CB VAL 20 23.622 16.715 23.714 1.00 0.00 ATOM 138 CG1 VAL 20 25.025 16.801 24.315 1.00 0.00 ATOM 139 CG2 VAL 20 23.602 17.264 22.293 1.00 0.00 ATOM 140 O VAL 20 21.838 14.941 25.843 1.00 0.00 ATOM 141 C VAL 20 22.867 14.788 25.203 1.00 0.00 ATOM 142 N ILE 21 23.883 14.034 25.570 1.00 0.00 ATOM 143 CA ILE 21 23.997 13.439 26.911 1.00 0.00 ATOM 144 CB ILE 21 24.744 12.088 26.846 1.00 0.00 ATOM 145 CG1 ILE 21 24.050 11.130 25.884 1.00 0.00 ATOM 146 CG2 ILE 21 24.870 11.439 28.230 1.00 0.00 ATOM 147 CD1 ILE 21 24.995 9.979 25.533 1.00 0.00 ATOM 148 O ILE 21 25.737 15.053 27.437 1.00 0.00 ATOM 149 C ILE 21 24.757 14.418 27.821 1.00 0.00 ATOM 150 N ASP 22 24.298 14.423 29.050 1.00 0.00 ATOM 151 CA ASP 22 24.786 15.175 30.199 1.00 0.00 ATOM 152 CB ASP 22 23.542 15.243 31.041 1.00 0.00 ATOM 153 CG ASP 22 22.973 13.907 31.547 1.00 0.00 ATOM 154 OD1 ASP 22 23.121 12.825 30.931 1.00 0.00 ATOM 155 OD2 ASP 22 22.348 14.034 32.601 1.00 0.00 ATOM 156 O ASP 22 26.188 13.287 30.747 1.00 0.00 ATOM 157 C ASP 22 25.781 14.402 31.066 1.00 0.00 ATOM 158 N ASN 23 25.958 14.964 32.257 1.00 0.00 ATOM 159 CA ASN 23 26.558 14.216 33.343 1.00 0.00 ATOM 160 CB ASN 23 27.994 14.707 33.441 1.00 0.00 ATOM 161 CG ASN 23 28.837 13.720 34.218 1.00 0.00 ATOM 162 ND2 ASN 23 29.602 14.252 35.127 1.00 0.00 ATOM 163 OD1 ASN 23 28.784 12.513 34.047 1.00 0.00 ATOM 164 O ASN 23 26.335 14.951 35.585 1.00 0.00 ATOM 165 C ASN 23 25.769 14.381 34.654 1.00 0.00 ATOM 166 N ASP 24 24.462 14.127 34.646 1.00 0.00 ATOM 167 CA ASP 24 23.663 14.174 35.890 1.00 0.00 ATOM 168 CB ASP 24 23.522 15.627 36.369 1.00 0.00 ATOM 169 CG ASP 24 23.445 15.830 37.886 1.00 0.00 ATOM 170 OD1 ASP 24 22.997 14.910 38.605 1.00 0.00 ATOM 171 OD2 ASP 24 23.762 16.973 38.298 1.00 0.00 ATOM 172 O ASP 24 21.980 12.868 34.704 1.00 0.00 ATOM 173 C ASP 24 22.268 13.573 35.660 1.00 0.00 ATOM 174 N ASN 25 21.417 13.733 36.652 1.00 0.00 ATOM 175 CA ASN 25 20.056 13.218 36.515 1.00 0.00 ATOM 176 CB ASN 25 19.592 12.604 37.818 1.00 0.00 ATOM 177 CG ASN 25 20.429 11.368 38.101 1.00 0.00 ATOM 178 ND2 ASN 25 20.457 11.077 39.363 1.00 0.00 ATOM 179 OD1 ASN 25 21.135 10.734 37.337 1.00 0.00 ATOM 180 O ASN 25 18.177 13.902 35.223 1.00 0.00 ATOM 181 C ASN 25 19.095 14.249 35.960 1.00 0.00 ATOM 182 N CYS 26 19.397 15.509 36.226 1.00 0.00 ATOM 183 CA CYS 26 18.573 16.606 35.715 1.00 0.00 ATOM 184 CB CYS 26 18.035 17.249 36.961 1.00 0.00 ATOM 185 SG CYS 26 17.007 18.731 36.770 1.00 0.00 ATOM 186 O CYS 26 18.827 18.583 34.379 1.00 0.00 ATOM 187 C CYS 26 19.366 17.559 34.804 1.00 0.00 ATOM 188 N THR 27 20.543 17.099 34.387 1.00 0.00 ATOM 189 CA THR 27 21.419 17.875 33.485 1.00 0.00 ATOM 190 CB THR 27 22.904 17.728 33.881 1.00 0.00 ATOM 191 CG2 THR 27 23.864 18.470 32.948 1.00 0.00 ATOM 192 OG1 THR 27 23.096 18.305 35.173 1.00 0.00 ATOM 193 O THR 27 21.153 16.266 31.747 1.00 0.00 ATOM 194 C THR 27 21.190 17.438 32.046 1.00 0.00 ATOM 195 N SER 28 20.984 18.381 31.160 1.00 0.00 ATOM 196 CA SER 28 20.822 18.096 29.720 1.00 0.00 ATOM 197 CB SER 28 19.364 18.125 29.276 1.00 0.00 ATOM 198 OG SER 28 19.278 17.676 27.926 1.00 0.00 ATOM 199 O SER 28 21.267 20.271 28.851 1.00 0.00 ATOM 200 C SER 28 21.582 19.088 28.848 1.00 0.00 ATOM 201 N LYS 29 22.603 18.586 28.171 1.00 0.00 ATOM 202 CA LYS 29 23.383 19.413 27.234 1.00 0.00 ATOM 203 CB LYS 29 24.820 18.934 27.118 1.00 0.00 ATOM 204 CG LYS 29 25.574 19.019 28.437 1.00 0.00 ATOM 205 CD LYS 29 27.062 18.875 28.198 1.00 0.00 ATOM 206 CE LYS 29 27.400 17.466 27.719 1.00 0.00 ATOM 207 NZ LYS 29 28.836 17.239 27.755 1.00 0.00 ATOM 208 O LYS 29 22.243 18.346 25.400 1.00 0.00 ATOM 209 C LYS 29 22.798 19.354 25.824 1.00 0.00 ATOM 210 N PHE 30 22.980 20.447 25.110 1.00 0.00 ATOM 211 CA PHE 30 22.758 20.505 23.668 1.00 0.00 ATOM 212 CB PHE 30 21.674 21.514 23.331 1.00 0.00 ATOM 213 CG PHE 30 21.459 21.700 21.830 1.00 0.00 ATOM 214 CD1 PHE 30 20.811 20.736 21.077 1.00 0.00 ATOM 215 CD2 PHE 30 21.975 22.825 21.227 1.00 0.00 ATOM 216 CE1 PHE 30 20.664 20.887 19.707 1.00 0.00 ATOM 217 CE2 PHE 30 21.822 22.965 19.864 1.00 0.00 ATOM 218 CZ PHE 30 21.186 22.009 19.091 1.00 0.00 ATOM 219 O PHE 30 24.709 21.874 23.412 1.00 0.00 ATOM 220 C PHE 30 24.068 20.910 22.992 1.00 0.00 ATOM 221 N SER 31 24.291 20.245 21.885 1.00 0.00 ATOM 222 CA SER 31 25.503 20.425 21.066 1.00 0.00 ATOM 223 CB SER 31 26.170 19.081 20.806 1.00 0.00 ATOM 224 OG SER 31 27.169 19.208 19.815 1.00 0.00 ATOM 225 O SER 31 24.371 20.512 18.934 1.00 0.00 ATOM 226 C SER 31 25.113 21.053 19.741 1.00 0.00 ATOM 227 N ARG 32 25.487 22.297 19.595 1.00 0.00 ATOM 228 CA ARG 32 25.131 23.035 18.375 1.00 0.00 ATOM 229 CB ARG 32 24.642 24.392 18.816 1.00 0.00 ATOM 230 CG ARG 32 23.965 25.084 17.641 1.00 0.00 ATOM 231 CD ARG 32 22.710 24.475 17.039 1.00 0.00 ATOM 232 NE ARG 32 22.080 25.370 16.066 1.00 0.00 ATOM 233 CZ ARG 32 20.934 25.111 15.439 1.00 0.00 ATOM 234 NH1 ARG 32 20.432 25.940 14.536 1.00 0.00 ATOM 235 NH2 ARG 32 20.269 23.990 15.702 1.00 0.00 ATOM 236 O ARG 32 27.414 23.528 17.910 1.00 0.00 ATOM 237 C ARG 32 26.342 23.159 17.448 1.00 0.00 ATOM 238 N PHE 33 26.043 23.150 16.160 1.00 0.00 ATOM 239 CA PHE 33 27.065 23.356 15.121 1.00 0.00 ATOM 240 CB PHE 33 27.225 22.063 14.326 1.00 0.00 ATOM 241 CG PHE 33 28.326 22.230 13.287 1.00 0.00 ATOM 242 CD1 PHE 33 29.632 21.961 13.631 1.00 0.00 ATOM 243 CD2 PHE 33 28.008 22.655 11.996 1.00 0.00 ATOM 244 CE1 PHE 33 30.627 22.100 12.666 1.00 0.00 ATOM 245 CE2 PHE 33 29.004 22.804 11.045 1.00 0.00 ATOM 246 CZ PHE 33 30.311 22.518 11.393 1.00 0.00 ATOM 247 O PHE 33 25.493 24.589 13.776 1.00 0.00 ATOM 248 C PHE 33 26.652 24.511 14.197 1.00 0.00 ATOM 249 N PHE 34 27.638 25.336 13.853 1.00 0.00 ATOM 250 CA PHE 34 27.471 26.538 12.999 1.00 0.00 ATOM 251 CB PHE 34 27.088 27.766 13.811 1.00 0.00 ATOM 252 CG PHE 34 25.686 27.663 14.333 1.00 0.00 ATOM 253 CD1 PHE 34 24.609 27.935 13.506 1.00 0.00 ATOM 254 CD2 PHE 34 25.548 27.463 15.679 1.00 0.00 ATOM 255 CE1 PHE 34 23.332 27.992 14.046 1.00 0.00 ATOM 256 CE2 PHE 34 24.282 27.587 16.200 1.00 0.00 ATOM 257 CZ PHE 34 23.180 27.831 15.408 1.00 0.00 ATOM 258 O PHE 34 29.823 26.800 13.030 1.00 0.00 ATOM 259 C PHE 34 28.786 26.988 12.404 1.00 0.00 ATOM 260 N ALA 35 28.654 27.917 11.452 1.00 0.00 ATOM 261 CA ALA 35 29.812 28.644 10.925 1.00 0.00 ATOM 262 CB ALA 35 29.351 29.545 9.777 1.00 0.00 ATOM 263 O ALA 35 31.721 29.514 12.137 1.00 0.00 ATOM 264 C ALA 35 30.490 29.495 12.008 1.00 0.00 ATOM 265 N THR 36 29.668 30.224 12.765 1.00 0.00 ATOM 266 CA THR 36 30.175 31.218 13.716 1.00 0.00 ATOM 267 CB THR 36 29.899 32.660 13.244 1.00 0.00 ATOM 268 CG2 THR 36 30.421 32.892 11.832 1.00 0.00 ATOM 269 OG1 THR 36 28.500 32.974 13.336 1.00 0.00 ATOM 270 O THR 36 28.518 30.484 15.309 1.00 0.00 ATOM 271 C THR 36 29.625 30.989 15.121 1.00 0.00 ATOM 272 N ARG 37 30.426 31.390 16.094 1.00 0.00 ATOM 273 CA ARG 37 30.011 31.418 17.500 1.00 0.00 ATOM 274 CB ARG 37 31.192 31.881 18.364 1.00 0.00 ATOM 275 CG ARG 37 30.777 32.084 19.827 1.00 0.00 ATOM 276 CD ARG 37 31.969 32.328 20.746 1.00 0.00 ATOM 277 NE ARG 37 32.923 33.333 20.249 1.00 0.00 ATOM 278 CZ ARG 37 32.721 34.652 20.293 1.00 0.00 ATOM 279 NH1 ARG 37 31.634 35.152 20.858 1.00 0.00 ATOM 280 NH2 ARG 37 33.608 35.492 19.792 1.00 0.00 ATOM 281 O ARG 37 27.860 31.962 18.439 1.00 0.00 ATOM 282 C ARG 37 28.784 32.326 17.718 1.00 0.00 ATOM 283 N GLU 38 28.735 33.422 16.963 1.00 0.00 ATOM 284 CA GLU 38 27.594 34.352 16.945 1.00 0.00 ATOM 285 CB GLU 38 27.830 35.381 15.847 1.00 0.00 ATOM 286 CG GLU 38 26.719 36.424 15.794 1.00 0.00 ATOM 287 CD GLU 38 26.932 37.553 14.790 1.00 0.00 ATOM 288 OE1 GLU 38 27.969 37.508 14.105 1.00 0.00 ATOM 289 OE2 GLU 38 25.962 38.298 14.545 1.00 0.00 ATOM 290 O GLU 38 25.324 33.693 17.431 1.00 0.00 ATOM 291 C GLU 38 26.285 33.602 16.670 1.00 0.00 ATOM 292 N GLU 39 26.309 32.807 15.607 1.00 0.00 ATOM 293 CA GLU 39 25.151 31.970 15.241 1.00 0.00 ATOM 294 CB GLU 39 25.459 31.154 13.993 1.00 0.00 ATOM 295 CG GLU 39 25.575 32.047 12.778 1.00 0.00 ATOM 296 CD GLU 39 25.856 31.288 11.479 1.00 0.00 ATOM 297 OE1 GLU 39 25.879 32.000 10.460 1.00 0.00 ATOM 298 OE2 GLU 39 25.889 30.041 11.488 1.00 0.00 ATOM 299 O GLU 39 23.640 30.880 16.770 1.00 0.00 ATOM 300 C GLU 39 24.788 30.980 16.357 1.00 0.00 ATOM 301 N ALA 40 25.812 30.386 16.957 1.00 0.00 ATOM 302 CA ALA 40 25.604 29.480 18.089 1.00 0.00 ATOM 303 CB ALA 40 26.924 28.830 18.478 1.00 0.00 ATOM 304 O ALA 40 23.880 29.681 19.696 1.00 0.00 ATOM 305 C ALA 40 24.941 30.136 19.287 1.00 0.00 ATOM 306 N GLU 41 25.410 31.342 19.592 1.00 0.00 ATOM 307 CA GLU 41 24.884 32.151 20.685 1.00 0.00 ATOM 308 CB GLU 41 25.825 33.314 21.015 1.00 0.00 ATOM 309 CG GLU 41 27.121 32.818 21.670 1.00 0.00 ATOM 310 CD GLU 41 28.150 33.923 21.936 1.00 0.00 ATOM 311 OE1 GLU 41 28.155 34.952 21.214 1.00 0.00 ATOM 312 OE2 GLU 41 29.057 33.653 22.759 1.00 0.00 ATOM 313 O GLU 41 22.588 32.452 21.254 1.00 0.00 ATOM 314 C GLU 41 23.458 32.628 20.412 1.00 0.00 ATOM 315 N SER 42 23.146 32.892 19.144 1.00 0.00 ATOM 316 CA SER 42 21.780 33.263 18.716 1.00 0.00 ATOM 317 CB SER 42 21.746 33.584 17.218 1.00 0.00 ATOM 318 OG SER 42 22.485 34.781 16.934 1.00 0.00 ATOM 319 O SER 42 19.755 32.302 19.664 1.00 0.00 ATOM 320 C SER 42 20.786 32.132 19.029 1.00 0.00 ATOM 321 N PHE 43 21.173 30.933 18.615 1.00 0.00 ATOM 322 CA PHE 43 20.349 29.729 18.818 1.00 0.00 ATOM 323 CB PHE 43 20.913 28.584 17.989 1.00 0.00 ATOM 324 CG PHE 43 20.044 27.333 18.060 1.00 0.00 ATOM 325 CD1 PHE 43 19.021 27.133 17.142 1.00 0.00 ATOM 326 CD2 PHE 43 20.272 26.408 19.059 1.00 0.00 ATOM 327 CE1 PHE 43 18.235 25.984 17.224 1.00 0.00 ATOM 328 CE2 PHE 43 19.479 25.279 19.149 1.00 0.00 ATOM 329 CZ PHE 43 18.457 25.062 18.235 1.00 0.00 ATOM 330 O PHE 43 19.237 28.999 20.825 1.00 0.00 ATOM 331 C PHE 43 20.291 29.334 20.296 1.00 0.00 ATOM 332 N MET 44 21.459 29.359 20.939 1.00 0.00 ATOM 333 CA MET 44 21.580 29.026 22.370 1.00 0.00 ATOM 334 CB MET 44 23.021 29.087 22.818 1.00 0.00 ATOM 335 CG MET 44 23.848 28.034 22.097 1.00 0.00 ATOM 336 SD MET 44 25.634 28.235 22.394 1.00 0.00 ATOM 337 CE MET 44 25.696 27.917 24.138 1.00 0.00 ATOM 338 O MET 44 20.183 29.530 24.246 1.00 0.00 ATOM 339 C MET 44 20.786 29.977 23.275 1.00 0.00 ATOM 340 N THR 45 20.629 31.218 22.812 1.00 0.00 ATOM 341 CA THR 45 19.801 32.235 23.509 1.00 0.00 ATOM 342 CB THR 45 19.932 33.634 22.886 1.00 0.00 ATOM 343 CG2 THR 45 19.069 34.686 23.589 1.00 0.00 ATOM 344 OG1 THR 45 21.275 34.049 23.028 1.00 0.00 ATOM 345 O THR 45 17.666 31.982 24.548 1.00 0.00 ATOM 346 C THR 45 18.324 31.825 23.532 1.00 0.00 ATOM 347 N LYS 46 17.884 31.234 22.419 1.00 0.00 ATOM 348 CA LYS 46 16.501 30.745 22.273 1.00 0.00 ATOM 349 CB LYS 46 16.210 30.425 20.810 1.00 0.00 ATOM 350 CG LYS 46 16.160 31.674 19.931 1.00 0.00 ATOM 351 CD LYS 46 15.816 31.282 18.498 1.00 0.00 ATOM 352 CE LYS 46 15.591 32.533 17.637 1.00 0.00 ATOM 353 NZ LYS 46 15.390 32.177 16.226 1.00 0.00 ATOM 354 O LYS 46 15.209 29.411 23.805 1.00 0.00 ATOM 355 C LYS 46 16.244 29.508 23.143 1.00 0.00 ATOM 356 N LEU 47 17.263 28.662 23.258 1.00 0.00 ATOM 357 CA LEU 47 17.264 27.510 24.180 1.00 0.00 ATOM 358 CB LEU 47 18.515 26.648 24.020 1.00 0.00 ATOM 359 CG LEU 47 18.577 25.854 22.717 1.00 0.00 ATOM 360 CD1 LEU 47 19.933 25.180 22.598 1.00 0.00 ATOM 361 CD2 LEU 47 17.457 24.812 22.666 1.00 0.00 ATOM 362 O LEU 47 16.379 27.496 26.410 1.00 0.00 ATOM 363 C LEU 47 17.204 27.962 25.641 1.00 0.00 ATOM 364 N LYS 48 18.021 28.959 25.971 1.00 0.00 ATOM 365 CA LYS 48 17.988 29.583 27.302 1.00 0.00 ATOM 366 CB LYS 48 19.106 30.610 27.412 1.00 0.00 ATOM 367 CG LYS 48 19.136 31.324 28.762 1.00 0.00 ATOM 368 CD LYS 48 19.962 32.586 28.602 1.00 0.00 ATOM 369 CE LYS 48 19.949 33.365 29.883 1.00 0.00 ATOM 370 NZ LYS 48 18.690 33.996 30.213 1.00 0.00 ATOM 371 O LYS 48 16.100 30.157 28.670 1.00 0.00 ATOM 372 C LYS 48 16.629 30.250 27.559 1.00 0.00 ATOM 373 N GLU 49 16.072 30.891 26.535 1.00 0.00 ATOM 374 CA GLU 49 14.721 31.483 26.611 1.00 0.00 ATOM 375 CB GLU 49 14.289 32.096 25.285 1.00 0.00 ATOM 376 CG GLU 49 14.757 33.536 25.141 1.00 0.00 ATOM 377 CD GLU 49 14.872 33.969 23.684 1.00 0.00 ATOM 378 OE1 GLU 49 14.154 33.421 22.818 1.00 0.00 ATOM 379 OE2 GLU 49 15.754 34.825 23.458 1.00 0.00 ATOM 380 O GLU 49 12.907 30.578 27.884 1.00 0.00 ATOM 381 C GLU 49 13.676 30.418 26.932 1.00 0.00 ATOM 382 N LEU 50 13.780 29.308 26.213 1.00 0.00 ATOM 383 CA LEU 50 12.905 28.143 26.415 1.00 0.00 ATOM 384 CB LEU 50 13.258 27.072 25.376 1.00 0.00 ATOM 385 CG LEU 50 12.340 25.853 25.464 1.00 0.00 ATOM 386 CD1 LEU 50 10.924 26.302 25.147 1.00 0.00 ATOM 387 CD2 LEU 50 12.722 24.779 24.432 1.00 0.00 ATOM 388 O LEU 50 12.051 27.287 28.489 1.00 0.00 ATOM 389 C LEU 50 13.052 27.567 27.826 1.00 0.00 ATOM 390 N ALA 51 14.292 27.523 28.295 1.00 0.00 ATOM 391 CA ALA 51 14.630 26.968 29.609 1.00 0.00 ATOM 392 CB ALA 51 16.146 26.914 29.726 1.00 0.00 ATOM 393 O ALA 51 13.282 27.208 31.561 1.00 0.00 ATOM 394 C ALA 51 14.016 27.776 30.765 1.00 0.00 ATOM 395 N ALA 52 14.200 29.095 30.741 1.00 0.00 ATOM 396 CA ALA 52 13.637 29.992 31.765 1.00 0.00 ATOM 397 CB ALA 52 13.966 31.435 31.399 1.00 0.00 ATOM 398 O ALA 52 11.534 29.713 32.931 1.00 0.00 ATOM 399 C ALA 52 12.109 29.862 31.869 1.00 0.00 ATOM 400 N ALA 53 11.452 29.834 30.714 1.00 0.00 ATOM 401 CA ALA 53 9.991 29.677 30.672 1.00 0.00 ATOM 402 CB ALA 53 9.520 29.786 29.241 1.00 0.00 ATOM 403 O ALA 53 8.645 28.313 32.144 1.00 0.00 ATOM 404 C ALA 53 9.524 28.350 31.290 1.00 0.00 ATOM 405 N ALA 54 10.237 27.288 30.909 1.00 0.00 ATOM 406 CA ALA 54 9.966 25.939 31.403 1.00 0.00 ATOM 407 CB ALA 54 10.941 25.038 30.640 1.00 0.00 ATOM 408 O ALA 54 9.112 25.608 33.647 1.00 0.00 ATOM 409 C ALA 54 10.090 25.866 32.945 1.00 0.00 ATOM 410 N SER 55 11.212 26.374 33.456 1.00 0.00 ATOM 411 CA SER 55 11.452 26.427 34.907 1.00 0.00 ATOM 412 CB SER 55 12.734 27.167 35.267 1.00 0.00 ATOM 413 OG SER 55 12.884 28.436 34.667 1.00 0.00 ATOM 414 O SER 55 9.850 26.668 36.700 1.00 0.00 ATOM 415 C SER 55 10.355 27.145 35.675 1.00 0.00 ATOM 416 N SER 56 10.091 28.353 35.198 1.00 0.00 ATOM 417 CA SER 56 9.150 29.252 35.849 1.00 0.00 ATOM 418 CB SER 56 9.148 30.591 35.151 1.00 0.00 ATOM 419 OG SER 56 10.385 31.289 35.305 1.00 0.00 ATOM 420 O SER 56 7.063 28.718 36.872 1.00 0.00 ATOM 421 C SER 56 7.730 28.688 35.840 1.00 0.00 ATOM 422 N ALA 57 7.334 28.081 34.727 1.00 0.00 ATOM 423 CA ALA 57 5.994 27.471 34.639 1.00 0.00 ATOM 424 CB ALA 57 5.632 27.360 33.166 1.00 0.00 ATOM 425 O ALA 57 4.706 25.732 35.669 1.00 0.00 ATOM 426 C ALA 57 5.839 26.153 35.424 1.00 0.00 ATOM 427 N ASP 58 6.955 25.596 35.868 1.00 0.00 ATOM 428 CA ASP 58 6.997 24.340 36.649 1.00 0.00 ATOM 429 CB ASP 58 7.815 23.319 35.844 1.00 0.00 ATOM 430 CG ASP 58 7.640 21.882 36.348 1.00 0.00 ATOM 431 OD1 ASP 58 6.564 21.571 36.878 1.00 0.00 ATOM 432 OD2 ASP 58 8.511 21.054 36.065 1.00 0.00 ATOM 433 O ASP 58 8.414 23.796 38.566 1.00 0.00 ATOM 434 C ASP 58 7.559 24.534 38.081 1.00 0.00 ATOM 435 N GLU 59 7.170 25.643 38.708 1.00 0.00 ATOM 436 CA GLU 59 7.528 25.966 40.123 1.00 0.00 ATOM 437 CB GLU 59 6.855 25.014 41.109 1.00 0.00 ATOM 438 CG GLU 59 5.351 25.017 41.122 1.00 0.00 ATOM 439 CD GLU 59 4.758 24.009 42.112 1.00 0.00 ATOM 440 OE1 GLU 59 5.489 23.279 42.816 1.00 0.00 ATOM 441 OE2 GLU 59 3.523 24.060 42.215 1.00 0.00 ATOM 442 O GLU 59 9.488 25.386 41.480 1.00 0.00 ATOM 443 C GLU 59 9.027 25.925 40.462 1.00 0.00 ATOM 444 N GLY 60 9.803 26.534 39.580 1.00 0.00 ATOM 445 CA GLY 60 11.259 26.510 39.757 1.00 0.00 ATOM 446 O GLY 60 12.535 24.658 40.590 1.00 0.00 ATOM 447 C GLY 60 11.670 25.038 39.795 1.00 0.00 ATOM 448 N ALA 61 11.459 24.464 38.614 1.00 0.00 ATOM 449 CA ALA 61 12.395 23.445 38.197 1.00 0.00 ATOM 450 CB ALA 61 11.549 22.538 37.301 1.00 0.00 ATOM 451 O ALA 61 13.204 24.896 36.529 1.00 0.00 ATOM 452 C ALA 61 13.441 24.416 37.591 1.00 0.00 ATOM 453 N SER 62 13.981 25.267 38.462 1.00 0.00 ATOM 454 CA SER 62 14.723 26.502 38.138 1.00 0.00 ATOM 455 CB SER 62 15.391 27.000 39.409 1.00 0.00 ATOM 456 OG SER 62 16.110 28.213 39.143 1.00 0.00 ATOM 457 O SER 62 16.296 25.032 37.131 1.00 0.00 ATOM 458 C SER 62 15.790 26.141 37.112 1.00 0.00 ATOM 459 N VAL 63 16.173 27.121 36.315 1.00 0.00 ATOM 460 CA VAL 63 17.201 26.873 35.294 1.00 0.00 ATOM 461 CB VAL 63 16.719 27.412 33.944 1.00 0.00 ATOM 462 CG1 VAL 63 17.736 27.135 32.859 1.00 0.00 ATOM 463 CG2 VAL 63 15.489 26.642 33.503 1.00 0.00 ATOM 464 O VAL 63 18.866 28.581 35.712 1.00 0.00 ATOM 465 C VAL 63 18.608 27.383 35.639 1.00 0.00 ATOM 466 N ALA 64 19.525 26.454 35.538 1.00 0.00 ATOM 467 CA ALA 64 20.948 26.793 35.600 1.00 0.00 ATOM 468 CB ALA 64 21.606 26.235 36.840 1.00 0.00 ATOM 469 O ALA 64 21.406 25.019 34.064 1.00 0.00 ATOM 470 C ALA 64 21.631 26.192 34.400 1.00 0.00 ATOM 471 N TYR 65 22.360 27.044 33.714 1.00 0.00 ATOM 472 CA TYR 65 22.991 26.612 32.465 1.00 0.00 ATOM 473 CB TYR 65 22.264 27.192 31.251 1.00 0.00 ATOM 474 CG TYR 65 22.326 28.719 31.201 1.00 0.00 ATOM 475 CD1 TYR 65 23.304 29.319 30.437 1.00 0.00 ATOM 476 CD2 TYR 65 21.414 29.480 31.914 1.00 0.00 ATOM 477 CE1 TYR 65 23.390 30.704 30.383 1.00 0.00 ATOM 478 CE2 TYR 65 21.495 30.867 31.872 1.00 0.00 ATOM 479 CZ TYR 65 22.480 31.461 31.105 1.00 0.00 ATOM 480 OH TYR 65 22.496 32.797 30.964 1.00 0.00 ATOM 481 O TYR 65 24.983 27.845 32.992 1.00 0.00 ATOM 482 C TYR 65 24.478 26.886 32.421 1.00 0.00 ATOM 483 N LYS 66 25.135 25.880 31.895 1.00 0.00 ATOM 484 CA LYS 66 26.559 25.981 31.553 1.00 0.00 ATOM 485 CB LYS 66 27.345 24.843 32.191 1.00 0.00 ATOM 486 CG LYS 66 27.722 25.093 33.640 1.00 0.00 ATOM 487 CD LYS 66 28.545 23.904 34.115 1.00 0.00 ATOM 488 CE LYS 66 28.886 24.008 35.587 1.00 0.00 ATOM 489 NZ LYS 66 29.469 22.760 36.062 1.00 0.00 ATOM 490 O LYS 66 25.847 25.322 29.363 1.00 0.00 ATOM 491 C LYS 66 26.705 25.866 30.042 1.00 0.00 ATOM 492 N ILE 67 27.807 26.418 29.560 1.00 0.00 ATOM 493 CA ILE 67 28.165 26.382 28.135 1.00 0.00 ATOM 494 CB ILE 67 28.098 27.793 27.524 1.00 0.00 ATOM 495 CG1 ILE 67 26.731 28.444 27.764 1.00 0.00 ATOM 496 CG2 ILE 67 28.408 27.695 26.026 1.00 0.00 ATOM 497 CD1 ILE 67 26.639 29.866 27.204 1.00 0.00 ATOM 498 O ILE 67 30.420 26.249 28.916 1.00 0.00 ATOM 499 C ILE 67 29.618 25.906 28.051 1.00 0.00 ATOM 500 N LYS 68 29.957 25.324 26.901 1.00 0.00 ATOM 501 CA LYS 68 31.343 25.053 26.505 1.00 0.00 ATOM 502 CB LYS 68 31.446 24.277 25.194 1.00 0.00 ATOM 503 CG LYS 68 30.916 22.857 25.287 1.00 0.00 ATOM 504 CD LYS 68 31.385 21.999 26.461 1.00 0.00 ATOM 505 CE LYS 68 30.955 20.549 26.296 1.00 0.00 ATOM 506 NZ LYS 68 31.517 19.682 27.317 1.00 0.00 ATOM 507 O LYS 68 31.492 27.414 26.059 1.00 0.00 ATOM 508 C LYS 68 32.091 26.358 26.272 1.00 0.00 ATOM 509 N ASP 69 33.411 26.248 26.321 1.00 0.00 ATOM 510 CA ASP 69 34.275 27.411 26.065 1.00 0.00 ATOM 511 CB ASP 69 35.705 26.929 26.036 1.00 0.00 ATOM 512 CG ASP 69 36.663 28.038 25.621 1.00 0.00 ATOM 513 OD1 ASP 69 36.279 29.235 25.571 1.00 0.00 ATOM 514 OD2 ASP 69 37.773 27.593 25.345 1.00 0.00 ATOM 515 O ASP 69 33.866 27.424 23.720 1.00 0.00 ATOM 516 C ASP 69 33.912 28.086 24.735 1.00 0.00 ATOM 517 N LEU 70 33.443 29.305 24.863 1.00 0.00 ATOM 518 CA LEU 70 33.000 30.126 23.726 1.00 0.00 ATOM 519 CB LEU 70 32.019 31.198 24.222 1.00 0.00 ATOM 520 CG LEU 70 30.781 30.633 24.938 1.00 0.00 ATOM 521 CD1 LEU 70 29.821 31.735 25.357 1.00 0.00 ATOM 522 CD2 LEU 70 30.006 29.760 23.973 1.00 0.00 ATOM 523 O LEU 70 34.104 30.813 21.693 1.00 0.00 ATOM 524 C LEU 70 34.143 30.771 22.921 1.00 0.00 ATOM 525 N GLU 71 35.205 31.176 23.603 1.00 0.00 ATOM 526 CA GLU 71 36.391 31.765 22.944 1.00 0.00 ATOM 527 CB GLU 71 37.499 32.007 23.967 1.00 0.00 ATOM 528 CG GLU 71 37.198 33.124 24.966 1.00 0.00 ATOM 529 CD GLU 71 37.181 34.540 24.363 1.00 0.00 ATOM 530 OE1 GLU 71 36.641 35.420 25.055 1.00 0.00 ATOM 531 OE2 GLU 71 37.626 34.732 23.212 1.00 0.00 ATOM 532 O GLU 71 37.268 29.670 22.074 1.00 0.00 ATOM 533 C GLU 71 36.928 30.826 21.853 1.00 0.00 ATOM 534 N GLY 72 36.762 31.296 20.619 1.00 0.00 ATOM 535 CA GLY 72 37.140 30.578 19.391 1.00 0.00 ATOM 536 O GLY 72 36.736 28.615 18.099 1.00 0.00 ATOM 537 C GLY 72 36.343 29.311 19.051 1.00 0.00 ATOM 538 N GLN 73 35.194 29.135 19.683 1.00 0.00 ATOM 539 CA GLN 73 34.360 27.951 19.443 1.00 0.00 ATOM 540 CB GLN 73 34.048 27.185 20.726 1.00 0.00 ATOM 541 CG GLN 73 35.293 26.706 21.457 1.00 0.00 ATOM 542 CD GLN 73 36.254 25.941 20.576 1.00 0.00 ATOM 543 OE1 GLN 73 36.228 24.761 20.316 1.00 0.00 ATOM 544 NE2 GLN 73 37.310 26.583 20.252 1.00 0.00 ATOM 545 O GLN 73 32.357 29.269 19.161 1.00 0.00 ATOM 546 C GLN 73 33.033 28.316 18.794 1.00 0.00 ATOM 547 N VAL 74 32.719 27.476 17.831 1.00 0.00 ATOM 548 CA VAL 74 31.575 27.676 16.939 1.00 0.00 ATOM 549 CB VAL 74 32.148 27.716 15.491 1.00 0.00 ATOM 550 CG1 VAL 74 33.532 28.400 15.368 1.00 0.00 ATOM 551 CG2 VAL 74 32.265 26.338 14.840 1.00 0.00 ATOM 552 O VAL 74 29.324 26.782 17.246 1.00 0.00 ATOM 553 C VAL 74 30.538 26.557 17.261 1.00 0.00 ATOM 554 N GLU 75 31.072 25.394 17.675 1.00 0.00 ATOM 555 CA GLU 75 30.299 24.256 18.180 1.00 0.00 ATOM 556 CB GLU 75 30.950 22.892 17.893 1.00 0.00 ATOM 557 CG GLU 75 30.223 21.727 18.586 1.00 0.00 ATOM 558 CD GLU 75 30.913 20.374 18.429 1.00 0.00 ATOM 559 OE1 GLU 75 31.966 20.292 17.760 1.00 0.00 ATOM 560 OE2 GLU 75 30.342 19.381 18.927 1.00 0.00 ATOM 561 O GLU 75 31.249 24.349 20.397 1.00 0.00 ATOM 562 C GLU 75 30.252 24.413 19.698 1.00 0.00 ATOM 563 N LEU 76 29.063 24.589 20.222 1.00 0.00 ATOM 564 CA LEU 76 28.958 24.827 21.669 1.00 0.00 ATOM 565 CB LEU 76 28.465 26.255 21.923 1.00 0.00 ATOM 566 CG LEU 76 29.229 27.311 21.119 1.00 0.00 ATOM 567 CD1 LEU 76 28.604 28.682 21.288 1.00 0.00 ATOM 568 CD2 LEU 76 30.707 27.385 21.493 1.00 0.00 ATOM 569 O LEU 76 26.977 23.519 21.768 1.00 0.00 ATOM 570 C LEU 76 28.044 23.811 22.309 1.00 0.00 ATOM 571 N ASP 77 28.384 23.495 23.554 1.00 0.00 ATOM 572 CA ASP 77 27.494 22.643 24.362 1.00 0.00 ATOM 573 CB ASP 77 28.078 21.359 24.909 1.00 0.00 ATOM 574 CG ASP 77 28.637 20.526 23.781 1.00 0.00 ATOM 575 OD1 ASP 77 27.739 19.921 23.201 1.00 0.00 ATOM 576 OD2 ASP 77 29.863 20.339 23.777 1.00 0.00 ATOM 577 O ASP 77 27.821 23.800 26.426 1.00 0.00 ATOM 578 C ASP 77 27.029 23.399 25.571 1.00 0.00 ATOM 579 N ALA 78 25.740 23.578 25.578 1.00 0.00 ATOM 580 CA ALA 78 25.113 24.260 26.707 1.00 0.00 ATOM 581 CB ALA 78 24.408 25.505 26.222 1.00 0.00 ATOM 582 O ALA 78 23.428 22.565 26.726 1.00 0.00 ATOM 583 C ALA 78 24.145 23.306 27.387 1.00 0.00 ATOM 584 N ALA 79 24.313 23.224 28.696 1.00 0.00 ATOM 585 CA ALA 79 23.512 22.316 29.528 1.00 0.00 ATOM 586 CB ALA 79 24.404 21.454 30.413 1.00 0.00 ATOM 587 O ALA 79 22.981 23.976 31.167 1.00 0.00 ATOM 588 C ALA 79 22.559 23.080 30.430 1.00 0.00 ATOM 589 N PHE 80 21.338 22.571 30.433 1.00 0.00 ATOM 590 CA PHE 80 20.253 23.090 31.284 1.00 0.00 ATOM 591 CB PHE 80 19.037 23.505 30.461 1.00 0.00 ATOM 592 CG PHE 80 19.361 24.675 29.527 1.00 0.00 ATOM 593 CD1 PHE 80 19.749 24.440 28.227 1.00 0.00 ATOM 594 CD2 PHE 80 19.258 25.980 29.977 1.00 0.00 ATOM 595 CE1 PHE 80 19.992 25.528 27.408 1.00 0.00 ATOM 596 CE2 PHE 80 19.494 27.061 29.157 1.00 0.00 ATOM 597 CZ PHE 80 19.874 26.836 27.850 1.00 0.00 ATOM 598 O PHE 80 19.382 20.932 31.899 1.00 0.00 ATOM 599 C PHE 80 19.817 22.019 32.278 1.00 0.00 ATOM 600 N THR 81 19.971 22.378 33.543 1.00 0.00 ATOM 601 CA THR 81 19.531 21.504 34.635 1.00 0.00 ATOM 602 CB THR 81 20.657 21.116 35.585 1.00 0.00 ATOM 603 CG2 THR 81 20.144 20.066 36.583 1.00 0.00 ATOM 604 OG1 THR 81 21.793 20.645 34.844 1.00 0.00 ATOM 605 O THR 81 18.725 23.371 35.938 1.00 0.00 ATOM 606 C THR 81 18.493 22.266 35.447 1.00 0.00 ATOM 607 N PHE 82 17.392 21.573 35.648 1.00 0.00 ATOM 608 CA PHE 82 16.318 22.133 36.471 1.00 0.00 ATOM 609 CB PHE 82 14.989 21.698 35.890 1.00 0.00 ATOM 610 CG PHE 82 14.855 22.261 34.473 1.00 0.00 ATOM 611 CD1 PHE 82 15.368 21.650 33.360 1.00 0.00 ATOM 612 CD2 PHE 82 14.128 23.400 34.282 1.00 0.00 ATOM 613 CE1 PHE 82 15.149 22.239 32.112 1.00 0.00 ATOM 614 CE2 PHE 82 13.904 24.012 33.076 1.00 0.00 ATOM 615 CZ PHE 82 14.437 23.424 31.959 1.00 0.00 ATOM 616 O PHE 82 17.407 20.908 38.252 1.00 0.00 ATOM 617 C PHE 82 16.492 21.658 37.896 1.00 0.00 ATOM 618 N SER 83 15.643 22.145 38.767 1.00 0.00 ATOM 619 CA SER 83 15.606 21.511 40.075 1.00 0.00 ATOM 620 CB SER 83 15.019 22.599 41.035 1.00 0.00 ATOM 621 OG SER 83 15.631 23.923 40.973 1.00 0.00 ATOM 622 O SER 83 15.468 19.341 41.046 1.00 0.00 ATOM 623 C SER 83 15.202 19.972 40.023 1.00 0.00 ATOM 624 N CYS 84 14.912 19.252 38.868 1.00 0.00 ATOM 625 CA CYS 84 14.554 17.780 38.623 1.00 0.00 ATOM 626 CB CYS 84 13.058 17.501 38.720 1.00 0.00 ATOM 627 SG CYS 84 12.098 18.410 37.461 1.00 0.00 ATOM 628 O CYS 84 14.598 17.524 36.185 1.00 0.00 ATOM 629 C CYS 84 14.851 17.020 37.268 1.00 0.00 ATOM 630 N GLN 85 15.202 15.726 37.316 1.00 0.00 ATOM 631 CA GLN 85 15.648 14.864 36.187 1.00 0.00 ATOM 632 CB GLN 85 15.666 13.397 36.609 1.00 0.00 ATOM 633 CG GLN 85 16.104 13.105 38.026 1.00 0.00 ATOM 634 CD GLN 85 15.484 11.811 38.520 1.00 0.00 ATOM 635 OE1 GLN 85 15.351 10.828 37.808 1.00 0.00 ATOM 636 NE2 GLN 85 14.861 11.882 39.661 1.00 0.00 ATOM 637 O GLN 85 15.034 14.760 33.816 1.00 0.00 ATOM 638 C GLN 85 14.690 14.866 34.998 1.00 0.00 ATOM 639 N ALA 86 13.444 14.971 35.413 1.00 0.00 ATOM 640 CA ALA 86 12.289 14.980 34.503 1.00 0.00 ATOM 641 CB ALA 86 11.018 15.133 35.305 1.00 0.00 ATOM 642 O ALA 86 12.161 15.959 32.343 1.00 0.00 ATOM 643 C ALA 86 12.326 16.164 33.536 1.00 0.00 ATOM 644 N GLU 87 12.714 17.323 34.045 1.00 0.00 ATOM 645 CA GLU 87 12.784 18.533 33.226 1.00 0.00 ATOM 646 CB GLU 87 12.955 19.748 34.121 1.00 0.00 ATOM 647 CG GLU 87 11.705 20.501 34.604 1.00 0.00 ATOM 648 CD GLU 87 10.390 19.948 34.073 1.00 0.00 ATOM 649 OE1 GLU 87 10.036 20.350 32.938 1.00 0.00 ATOM 650 OE2 GLU 87 9.922 18.984 34.712 1.00 0.00 ATOM 651 O GLU 87 13.720 18.911 31.035 1.00 0.00 ATOM 652 C GLU 87 13.904 18.465 32.168 1.00 0.00 ATOM 653 N MET 88 14.972 17.743 32.489 1.00 0.00 ATOM 654 CA MET 88 16.021 17.374 31.505 1.00 0.00 ATOM 655 CB MET 88 17.107 16.507 32.166 1.00 0.00 ATOM 656 CG MET 88 17.991 15.795 31.130 1.00 0.00 ATOM 657 SD MET 88 19.125 14.557 31.825 1.00 0.00 ATOM 658 CE MET 88 17.910 13.320 32.182 1.00 0.00 ATOM 659 O MET 88 15.510 17.031 29.182 1.00 0.00 ATOM 660 C MET 88 15.397 16.610 30.332 1.00 0.00 ATOM 661 N ILE 89 14.739 15.500 30.686 1.00 0.00 ATOM 662 CA ILE 89 14.091 14.617 29.705 1.00 0.00 ATOM 663 CB ILE 89 13.335 13.467 30.397 1.00 0.00 ATOM 664 CG1 ILE 89 14.296 12.536 31.163 1.00 0.00 ATOM 665 CG2 ILE 89 12.567 12.639 29.353 1.00 0.00 ATOM 666 CD1 ILE 89 13.576 11.561 32.091 1.00 0.00 ATOM 667 O ILE 89 13.206 15.369 27.593 1.00 0.00 ATOM 668 C ILE 89 13.144 15.434 28.819 1.00 0.00 ATOM 669 N ILE 90 12.338 16.280 29.469 1.00 0.00 ATOM 670 CA ILE 90 11.356 17.124 28.768 1.00 0.00 ATOM 671 CB ILE 90 10.502 17.935 29.764 1.00 0.00 ATOM 672 CG1 ILE 90 9.753 16.962 30.685 1.00 0.00 ATOM 673 CG2 ILE 90 9.507 18.824 29.007 1.00 0.00 ATOM 674 CD1 ILE 90 8.994 17.626 31.842 1.00 0.00 ATOM 675 O ILE 90 11.630 18.064 26.566 1.00 0.00 ATOM 676 C ILE 90 12.033 18.042 27.736 1.00 0.00 ATOM 677 N PHE 91 13.060 18.744 28.180 1.00 0.00 ATOM 678 CA PHE 91 13.808 19.672 27.317 1.00 0.00 ATOM 679 CB PHE 91 14.828 20.462 28.140 1.00 0.00 ATOM 680 CG PHE 91 15.517 21.534 27.296 1.00 0.00 ATOM 681 CD1 PHE 91 14.853 22.731 27.035 1.00 0.00 ATOM 682 CD2 PHE 91 16.803 21.333 26.817 1.00 0.00 ATOM 683 CE1 PHE 91 15.490 23.722 26.304 1.00 0.00 ATOM 684 CE2 PHE 91 17.425 22.323 26.087 1.00 0.00 ATOM 685 CZ PHE 91 16.784 23.523 25.836 1.00 0.00 ATOM 686 O PHE 91 14.461 19.385 25.025 1.00 0.00 ATOM 687 C PHE 91 14.504 18.939 26.161 1.00 0.00 ATOM 688 N GLU 92 15.022 17.751 26.460 1.00 0.00 ATOM 689 CA GLU 92 15.699 16.907 25.457 1.00 0.00 ATOM 690 CB GLU 92 16.330 15.716 26.175 1.00 0.00 ATOM 691 CG GLU 92 17.396 15.048 25.300 1.00 0.00 ATOM 692 CD GLU 92 18.125 13.916 26.021 1.00 0.00 ATOM 693 OE1 GLU 92 18.568 14.173 27.155 1.00 0.00 ATOM 694 OE2 GLU 92 18.354 12.860 25.376 1.00 0.00 ATOM 695 O GLU 92 15.006 16.539 23.163 1.00 0.00 ATOM 696 C GLU 92 14.717 16.466 24.356 1.00 0.00 ATOM 697 N LEU 93 13.481 16.194 24.765 1.00 0.00 ATOM 698 CA LEU 93 12.397 15.843 23.827 1.00 0.00 ATOM 699 CB LEU 93 11.144 15.373 24.570 1.00 0.00 ATOM 700 CG LEU 93 11.317 13.995 25.194 1.00 0.00 ATOM 701 CD1 LEU 93 10.065 13.687 25.989 1.00 0.00 ATOM 702 CD2 LEU 93 11.351 12.906 24.145 1.00 0.00 ATOM 703 O LEU 93 12.204 16.843 21.670 1.00 0.00 ATOM 704 C LEU 93 12.039 16.990 22.883 1.00 0.00 ATOM 705 N SER 94 11.767 18.150 23.476 1.00 0.00 ATOM 706 CA SER 94 11.410 19.384 22.738 1.00 0.00 ATOM 707 CB SER 94 11.112 20.539 23.697 1.00 0.00 ATOM 708 OG SER 94 9.963 20.192 24.456 1.00 0.00 ATOM 709 O SER 94 12.294 20.383 20.727 1.00 0.00 ATOM 710 C SER 94 12.534 19.862 21.817 1.00 0.00 ATOM 711 N LEU 95 13.756 19.717 22.292 1.00 0.00 ATOM 712 CA LEU 95 14.922 20.152 21.522 1.00 0.00 ATOM 713 CB LEU 95 16.101 20.221 22.482 1.00 0.00 ATOM 714 CG LEU 95 17.446 20.599 21.877 1.00 0.00 ATOM 715 CD1 LEU 95 17.403 21.855 21.000 1.00 0.00 ATOM 716 CD2 LEU 95 18.333 20.874 23.074 1.00 0.00 ATOM 717 O LEU 95 15.489 19.887 19.214 1.00 0.00 ATOM 718 C LEU 95 15.150 19.321 20.254 1.00 0.00 ATOM 719 N ARG 96 14.660 18.088 20.275 1.00 0.00 ATOM 720 CA ARG 96 14.682 17.217 19.075 1.00 0.00 ATOM 721 CB ARG 96 14.153 15.819 19.445 1.00 0.00 ATOM 722 CG ARG 96 14.056 14.882 18.241 1.00 0.00 ATOM 723 CD ARG 96 12.689 15.007 17.546 1.00 0.00 ATOM 724 NE ARG 96 12.590 14.068 16.407 1.00 0.00 ATOM 725 CZ ARG 96 13.043 14.259 15.179 1.00 0.00 ATOM 726 NH1 ARG 96 13.539 15.428 14.852 1.00 0.00 ATOM 727 NH2 ARG 96 13.110 13.263 14.303 1.00 0.00 ATOM 728 O ARG 96 14.277 17.704 16.761 1.00 0.00 ATOM 729 C ARG 96 13.901 17.850 17.918 1.00 0.00 ATOM 730 N SER 97 12.694 18.312 18.232 1.00 0.00 ATOM 731 CA SER 97 11.833 18.959 17.217 1.00 0.00 ATOM 732 CB SER 97 10.411 19.227 17.702 1.00 0.00 ATOM 733 OG SER 97 10.448 19.356 19.115 1.00 0.00 ATOM 734 O SER 97 12.421 20.430 15.460 1.00 0.00 ATOM 735 C SER 97 12.434 20.244 16.668 1.00 0.00 ATOM 736 N LEU 98 13.098 21.008 17.546 1.00 0.00 ATOM 737 CA LEU 98 13.859 22.191 17.082 1.00 0.00 ATOM 738 CB LEU 98 14.543 22.951 18.205 1.00 0.00 ATOM 739 CG LEU 98 13.526 23.667 19.094 1.00 0.00 ATOM 740 CD1 LEU 98 14.297 24.366 20.218 1.00 0.00 ATOM 741 CD2 LEU 98 12.716 24.685 18.294 1.00 0.00 ATOM 742 O LEU 98 14.992 22.430 15.013 1.00 0.00 ATOM 743 C LEU 98 14.927 21.809 16.071 1.00 0.00 ATOM 744 N ALA 99 15.731 20.839 16.470 1.00 0.00 ATOM 745 CA ALA 99 16.787 20.297 15.602 1.00 0.00 ATOM 746 CB ALA 99 17.565 19.264 16.421 1.00 0.00 ATOM 747 O ALA 99 15.002 19.714 14.016 1.00 0.00 ATOM 748 C ALA 99 16.231 19.713 14.277 1.00 0.00 TER END