PFRMAT TS TARGET T0359 AUTHOR 5370-1100-4902 METHOD The SAM-T06 hand predictions use methods similar to SAM_T04 in CASP6 and METHOD the SAM-T02 method in CASP5. METHOD METHOD We start with a fully automated method (implemented as the SAM_T06 server): METHOD METHOD Use the SAM-T2K and SAM-T04 methods for finding homologs of the METHOD target and aligning them. The hand method also uses the METHOD experimental new SAM-T06 alignment method, which we hope is both METHOD more sensitive and lass prone to contamination by unrelated sequences. METHOD METHOD Make local structure predictions using neural nets and the METHOD multiple alignments. METHOD METHOD We currently use 10 local-structure alphabets: METHOD DSSP METHOD STRIDE METHOD STR2 an extended version of DSSP that splits the beta strands METHOD into multiple classes (parallel/antiparallel/mixed, METHOD edge/center) 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 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 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 O_NOTOR2 an alphabet for predicting characteristics of hydrogen METHOD bonds from the carbonyl oxygen METHOD N_NOTOR2 an alphabet for predicting characteristics of hydrogen METHOD bonds from the amide nitrogen METHOD We hope to add more networks for other alphabets over the summer. METHOD METHOD We make 2-track HMMs with each alphabet (1.0 amino acid + 0.3 METHOD local structure) and use them to score a template library of about METHOD 8000 (t06), 10000 (t04), or 15000 (t2k) templates. METHOD The template libraries are expanded weekly, but old template HMMs METHOD are not rebuilt. METHOD METHOD We also used a single-track HMM to score not just the template METHOD library, but a non-redundant copy of the entire PDB. METHOD METHOD One-track HMMs built from the template library multiple alignments METHOD were used to score the target sequence. 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 methods (mainly using the SAM hmmscore METHOD program, but a few alignments were made with Bob Edgar's MUSCLE METHOD profile-profile aligner). 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. The contact prediction method METHOD is expected to evolve over the summer, as new features are METHOD selected and new networks trained. METHOD METHOD Then the "undertaker" program (named because it optimizes burial) METHOD is used to try to combine the alignments and the fragments into a METHOD consistent 3D model. No single alignment or parent template was METHOD used as a frozen core, though in many cases one had much more METHOD influence than the others. The alignment scores were not passed METHOD to undertaker, but were used only to pick the set of alignments METHOD and fragments that undertaker would see. Helix and strand METHOD constraints generated from the secondary-structure predictions are METHOD passed to undertaker to use in the cost function, as are the METHOD residue-residue contact prediction. METHOD METHOD One important change in this server over previous methods is that METHOD sheet constraints are extracted from the top few alignments and METHOD passed to undertaker. 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 METHOD One new trick is to optimize models with gromacs to knock them out METHOD of a local minimum. The gromacs optimization does terrible things to METHOD the model (messing up sidechains and peptide planes), but is good at METHOD removing clashes. The resulting models are only a small distance from METHOD the pre-optimization models, but score much worse with the undertaker METHOD cost functions, so undertaker can move them more freely than models it METHOD has optimized itself. METHOD METHOD METHOD We had excellent hits to many templates in the same SCOP family (PDZ METHOD domain). In two independent runs (try1 and try6) undertaker seems to METHOD have chosen 2bygA as its main template, though that template did not METHOD score particularly well with the HMMs. Another template that it METHOD thought reasonable was 2fe5A. Probably both these templates were METHOD favored because they needed fewer gap openings to get a good METHOD alignment. METHOD METHOD We did very little work on this target, just running optimizers to try METHOD to close the small residual gaps. METHOD METHOD METHOD Model 1 is try5-opt2, optimized by undertaker form all earlier tries, METHOD but mainly from try4-opt2 (in turn from try4-opt2, from METHOD try2-opt2.gromacs0, from try1-opt2, from alignment to 2bygA). METHOD try5-opt2 scores best with a cost function that emphasizes METHOD closing gaps and avoiding clashes. METHOD METHOD Model 2 is try8-opt2.gromacs0.repack-nonPC, was optimized by METHOD undertaker from alignments using the same cost function as for METHOD try5 (making try6-opt2). The undertaker model was then reoptimized by gromacs METHOD (which is good at removing tiny clashes) and had its METHOD sidechains repacked by rosetta. The model was then METHOD re-optimized with undertker with a costfcn that stressed METHOD breaks and clashes and downweighted H-bonds. METHOD METHOD Model 3 is try9-opt2.gromacs0.repack-nonPC, which started from METHOD try5-opt2, did an md simulation run with gromacs to increase METHOD noise (which was too effective---many of the bond lengths got METHOD too small), then reoptimized with rosetta repacking METHOD sidechains, undertaker with constrained costfcn, gromacs to METHOD remove small clashes, rosetta to repack sidechains, undertaker METHOD with same unconstrained costfcn as for try8-opt2, gromacs to METHOD remove small clashes, rosetta to repack sidechains. It is METHOD rosetta's favorite backbone of those that don't have too-short METHOD bonds (rosetta seems to love some of the backbones with METHOD too-short bonds). METHOD METHOD Model 4 is try3-opt1, the best-scoring with our default unconstrained METHOD costfcn. This costfcn may have a bit too much reward for METHOD beta-sheet-forming H-bonds. Try2 was optimized from try2-opt2, METHOD from try1-opt2. METHOD METHOD Model 5 is sidechain replacement by SCWRL on an alignment to 2fe5A, METHOD the top-scoring template with our HMMs. METHOD METHOD REMARK 6 REMARK 6 T0359 model 4 Tue Jul 25 21:24:01 2006 MODEL 4 PARENT 2fe5_A 2fne_A 1g9o_A 1tp5_A 2fcf_A REMARK 7 REMARK 7 ALLPARENTS 2fe5_A 2fne_A 1g9o_A 1tp5_A 2fcf_A 1qav_A 1n7e_A REMARK 7 ALLPARENTS 1ihj_A 2h2b_A 1mfg_A 1q3o_A 2h3l_A 1n7f_A 2f0a_A REMARK 7 ALLPARENTS 1wf7_A 1kwa_A 1nf3_C 1qau_A 2f5y_A 1be9_A 1r6j_A REMARK 7 ALLPARENTS 1l6o_A 1pdr 1v5l_A 1i92_A 1fc6_A 1bfe_A 1nte_A REMARK 7 ALLPARENTS 1qav_B 1i16 1m5z_A 1b8q_A 1lcy_A 1n99_A 1te0_A REMARK 7 ALLPARENTS 1kwa_B 1y8t_A 1ky9_B 1ky9_A 1sot_A 1rgr_A 1kef_A REMARK 7 ALLPARENTS 1iu0_A 1zok_A 1um7_A 2byg_A 1d5g_A 1gm1_A 1vj6_A ATOM 1 N SER 1 14.086 18.776 38.777 1.00 0.00 ATOM 2 CA SER 1 14.757 17.644 38.077 1.00 0.00 ATOM 3 CB SER 1 14.865 16.482 39.106 1.00 0.00 ATOM 4 OG SER 1 15.726 16.860 40.163 1.00 0.00 ATOM 5 O SER 1 13.775 15.995 36.653 1.00 0.00 ATOM 6 C SER 1 14.024 17.186 36.832 1.00 0.00 ATOM 7 N MET 2 13.706 18.130 35.955 1.00 0.00 ATOM 8 CA MET 2 12.997 17.825 34.711 1.00 0.00 ATOM 9 CB MET 2 11.532 18.160 34.865 1.00 0.00 ATOM 10 CG MET 2 11.272 19.657 34.999 1.00 0.00 ATOM 11 SD MET 2 9.525 20.081 35.146 1.00 0.00 ATOM 12 CE MET 2 8.923 19.618 33.547 1.00 0.00 ATOM 13 O MET 2 14.252 19.682 33.853 1.00 0.00 ATOM 14 C MET 2 13.335 18.882 33.646 1.00 0.00 ATOM 15 N SER 3 12.615 18.877 32.522 1.00 0.00 ATOM 16 CA SER 3 12.889 19.802 31.402 1.00 0.00 ATOM 17 CB SER 3 13.596 19.032 30.276 1.00 0.00 ATOM 18 OG SER 3 12.741 18.042 29.732 1.00 0.00 ATOM 19 O SER 3 10.520 19.847 30.867 1.00 0.00 ATOM 20 C SER 3 11.590 20.473 30.938 1.00 0.00 ATOM 21 N GLU 4 11.675 21.771 30.698 1.00 0.00 ATOM 22 CA GLU 4 10.561 22.521 30.126 1.00 0.00 ATOM 23 CB GLU 4 10.306 23.808 30.913 1.00 0.00 ATOM 24 CG GLU 4 9.810 23.579 32.332 1.00 0.00 ATOM 25 CD GLU 4 9.525 24.874 33.065 1.00 0.00 ATOM 26 OE1 GLU 4 9.718 25.952 32.465 1.00 0.00 ATOM 27 OE2 GLU 4 9.111 24.812 34.241 1.00 0.00 ATOM 28 O GLU 4 11.990 23.443 28.468 1.00 0.00 ATOM 29 C GLU 4 10.934 22.875 28.695 1.00 0.00 ATOM 30 N THR 5 10.082 22.523 27.743 1.00 0.00 ATOM 31 CA THR 5 10.341 22.789 26.337 1.00 0.00 ATOM 32 CB THR 5 9.700 21.713 25.439 1.00 0.00 ATOM 33 CG2 THR 5 10.026 21.977 23.976 1.00 0.00 ATOM 34 OG1 THR 5 10.205 20.422 25.800 1.00 0.00 ATOM 35 O THR 5 8.552 24.397 26.148 1.00 0.00 ATOM 36 C THR 5 9.749 24.141 25.951 1.00 0.00 ATOM 37 N PHE 6 10.590 24.994 25.398 1.00 0.00 ATOM 38 CA PHE 6 10.187 26.340 24.982 1.00 0.00 ATOM 39 CB PHE 6 11.083 27.304 25.659 1.00 0.00 ATOM 40 CG PHE 6 10.700 27.439 27.128 1.00 0.00 ATOM 41 CD1 PHE 6 11.329 26.665 28.114 1.00 0.00 ATOM 42 CD2 PHE 6 9.790 28.460 27.460 1.00 0.00 ATOM 43 CE1 PHE 6 11.050 26.945 29.451 1.00 0.00 ATOM 44 CE2 PHE 6 9.530 28.707 28.807 1.00 0.00 ATOM 45 CZ PHE 6 10.170 27.950 29.765 1.00 0.00 ATOM 46 O PHE 6 11.420 25.954 22.967 1.00 0.00 ATOM 47 C PHE 6 10.535 26.599 23.517 1.00 0.00 ATOM 48 N ASP 7 9.811 27.624 22.909 1.00 0.00 ATOM 49 CA ASP 7 10.090 28.033 21.533 1.00 0.00 ATOM 50 CB ASP 7 8.824 27.977 20.682 1.00 0.00 ATOM 51 CG ASP 7 8.277 26.589 20.467 1.00 0.00 ATOM 52 OD1 ASP 7 8.912 25.591 20.848 1.00 0.00 ATOM 53 OD2 ASP 7 7.110 26.507 19.991 1.00 0.00 ATOM 54 O ASP 7 10.005 30.332 22.224 1.00 0.00 ATOM 55 C ASP 7 10.622 29.465 21.623 1.00 0.00 ATOM 56 N VAL 8 11.786 29.689 21.037 1.00 0.00 ATOM 57 CA VAL 8 12.461 30.972 21.087 1.00 0.00 ATOM 58 CB VAL 8 13.768 30.875 21.893 1.00 0.00 ATOM 59 CG1 VAL 8 14.478 32.221 21.920 1.00 0.00 ATOM 60 CG2 VAL 8 13.482 30.453 23.325 1.00 0.00 ATOM 61 O VAL 8 13.585 30.761 18.987 1.00 0.00 ATOM 62 C VAL 8 12.833 31.432 19.689 1.00 0.00 ATOM 63 N GLU 9 12.240 32.563 19.239 1.00 0.00 ATOM 64 CA GLU 9 12.521 33.112 17.927 1.00 0.00 ATOM 65 CB GLU 9 11.247 33.708 17.322 1.00 0.00 ATOM 66 CG GLU 9 11.453 34.367 15.967 1.00 0.00 ATOM 67 CD GLU 9 10.175 34.957 15.407 1.00 0.00 ATOM 68 OE1 GLU 9 9.127 34.853 16.079 1.00 0.00 ATOM 69 OE2 GLU 9 10.219 35.525 14.294 1.00 0.00 ATOM 70 O GLU 9 13.349 35.155 18.853 1.00 0.00 ATOM 71 C GLU 9 13.560 34.202 18.087 1.00 0.00 ATOM 72 N LEU 10 14.676 34.068 17.369 1.00 0.00 ATOM 73 CA LEU 10 15.719 35.083 17.381 1.00 0.00 ATOM 74 CB LEU 10 17.051 34.499 17.854 1.00 0.00 ATOM 75 CG LEU 10 17.069 33.902 19.262 1.00 0.00 ATOM 76 CD1 LEU 10 18.411 33.251 19.555 1.00 0.00 ATOM 77 CD2 LEU 10 16.827 34.983 20.306 1.00 0.00 ATOM 78 O LEU 10 15.836 34.990 14.971 1.00 0.00 ATOM 79 C LEU 10 15.940 35.669 15.994 1.00 0.00 ATOM 80 N THR 11 16.309 36.941 16.002 1.00 0.00 ATOM 81 CA THR 11 16.650 37.664 14.814 1.00 0.00 ATOM 82 CB THR 11 15.917 39.017 14.747 1.00 0.00 ATOM 83 CG2 THR 11 16.308 39.772 13.486 1.00 0.00 ATOM 84 OG1 THR 11 14.501 38.796 14.733 1.00 0.00 ATOM 85 O THR 11 18.661 38.508 15.829 1.00 0.00 ATOM 86 C THR 11 18.158 37.878 14.885 1.00 0.00 ATOM 87 N LYS 12 18.885 37.345 13.911 1.00 0.00 ATOM 88 CA LYS 12 20.337 37.529 13.882 1.00 0.00 ATOM 89 CB LYS 12 20.941 36.830 12.662 1.00 0.00 ATOM 90 CG LYS 12 22.458 36.901 12.593 1.00 0.00 ATOM 91 CD LYS 12 22.992 36.131 11.396 1.00 0.00 ATOM 92 CE LYS 12 24.510 36.179 11.342 1.00 0.00 ATOM 93 NZ LYS 12 25.048 35.452 10.159 1.00 0.00 ATOM 94 O LYS 12 20.111 39.717 13.036 1.00 0.00 ATOM 95 C LYS 12 20.705 38.979 13.810 1.00 0.00 ATOM 96 N ASN 13 21.693 39.371 14.610 1.00 0.00 ATOM 97 CA ASN 13 22.364 40.666 14.472 1.00 0.00 ATOM 98 CB ASN 13 22.853 41.195 15.820 1.00 0.00 ATOM 99 CG ASN 13 23.954 40.333 16.436 1.00 0.00 ATOM 100 ND2 ASN 13 24.213 40.552 17.715 1.00 0.00 ATOM 101 OD1 ASN 13 24.547 39.474 15.776 1.00 0.00 ATOM 102 O ASN 13 23.746 39.427 12.982 1.00 0.00 ATOM 103 C ASN 13 23.541 40.503 13.527 1.00 0.00 ATOM 104 N VAL 14 24.324 41.574 13.313 1.00 0.00 ATOM 105 CA VAL 14 25.461 41.489 12.408 1.00 0.00 ATOM 106 CB VAL 14 26.078 42.918 12.195 1.00 0.00 ATOM 107 CG1 VAL 14 27.421 42.822 11.483 1.00 0.00 ATOM 108 CG2 VAL 14 25.127 43.773 11.371 1.00 0.00 ATOM 109 O VAL 14 27.171 39.864 11.984 1.00 0.00 ATOM 110 C VAL 14 26.506 40.453 12.840 1.00 0.00 ATOM 111 N GLN 15 26.572 40.269 14.216 1.00 0.00 ATOM 112 CA GLN 15 27.491 39.293 14.779 1.00 0.00 ATOM 113 CB GLN 15 28.042 39.787 16.118 1.00 0.00 ATOM 114 CG GLN 15 28.774 41.115 16.037 1.00 0.00 ATOM 115 CD GLN 15 30.021 41.043 15.176 1.00 0.00 ATOM 116 OE1 GLN 15 30.814 40.108 15.293 1.00 0.00 ATOM 117 NE2 GLN 15 30.199 42.031 14.308 1.00 0.00 ATOM 118 O GLN 15 27.465 37.067 15.680 1.00 0.00 ATOM 119 C GLN 15 26.867 37.898 15.012 1.00 0.00 ATOM 120 N GLY 16 25.672 37.652 14.477 1.00 0.00 ATOM 121 CA GLY 16 25.032 36.343 14.554 1.00 0.00 ATOM 122 O GLY 16 23.185 37.213 15.812 1.00 0.00 ATOM 123 C GLY 16 23.936 36.265 15.614 1.00 0.00 ATOM 124 N LEU 17 23.727 35.061 16.140 1.00 0.00 ATOM 125 CA LEU 17 22.666 34.821 17.133 1.00 0.00 ATOM 126 CB LEU 17 22.287 33.339 17.183 1.00 0.00 ATOM 127 CG LEU 17 21.624 32.766 15.929 1.00 0.00 ATOM 128 CD1 LEU 17 21.396 31.270 16.077 1.00 0.00 ATOM 129 CD2 LEU 17 20.276 33.432 15.683 1.00 0.00 ATOM 130 O LEU 17 22.340 35.536 19.412 1.00 0.00 ATOM 131 C LEU 17 23.144 35.214 18.541 1.00 0.00 ATOM 132 N GLY 18 24.468 35.203 18.737 1.00 0.00 ATOM 133 CA GLY 18 25.100 35.586 19.994 1.00 0.00 ATOM 134 O GLY 18 25.100 34.749 22.225 1.00 0.00 ATOM 135 C GLY 18 25.247 34.484 21.034 1.00 0.00 ATOM 136 N ILE 19 25.537 33.256 20.608 1.00 0.00 ATOM 137 CA ILE 19 25.775 32.198 21.565 1.00 0.00 ATOM 138 CB ILE 19 24.462 31.504 21.977 1.00 0.00 ATOM 139 CG1 ILE 19 23.760 30.918 20.748 1.00 0.00 ATOM 140 CG2 ILE 19 23.522 32.495 22.643 1.00 0.00 ATOM 141 CD1 ILE 19 22.565 30.055 21.084 1.00 0.00 ATOM 142 O ILE 19 26.948 31.061 19.814 1.00 0.00 ATOM 143 C ILE 19 26.715 31.137 21.022 1.00 0.00 ATOM 144 N THR 20 27.207 30.299 21.959 1.00 0.00 ATOM 145 CA THR 20 28.088 29.210 21.562 1.00 0.00 ATOM 146 CB THR 20 29.579 29.405 21.984 1.00 0.00 ATOM 147 CG2 THR 20 30.100 30.765 21.566 1.00 0.00 ATOM 148 OG1 THR 20 29.691 29.246 23.404 1.00 0.00 ATOM 149 O THR 20 26.691 27.999 23.059 1.00 0.00 ATOM 150 C THR 20 27.498 27.942 22.127 1.00 0.00 ATOM 151 N ILE 21 27.951 26.808 21.587 1.00 0.00 ATOM 152 CA ILE 21 27.418 25.497 21.963 1.00 0.00 ATOM 153 CB ILE 21 26.520 24.919 20.853 1.00 0.00 ATOM 154 CG1 ILE 21 27.315 24.744 19.558 1.00 0.00 ATOM 155 CG2 ILE 21 25.348 25.849 20.577 1.00 0.00 ATOM 156 CD1 ILE 21 26.568 23.991 18.479 1.00 0.00 ATOM 157 O ILE 21 29.674 24.678 21.705 1.00 0.00 ATOM 158 C ILE 21 28.550 24.494 22.176 1.00 0.00 ATOM 159 N ALA 22 28.137 23.426 22.880 1.00 0.00 ATOM 160 CA ALA 22 29.021 22.299 23.144 1.00 0.00 ATOM 161 CB ALA 22 29.787 22.524 24.440 1.00 0.00 ATOM 162 O ALA 22 27.065 21.063 23.764 1.00 0.00 ATOM 163 C ALA 22 28.201 21.025 23.293 1.00 0.00 ATOM 164 N GLY 23 28.728 19.929 22.833 1.00 0.00 ATOM 165 CA GLY 23 28.028 18.661 22.937 1.00 0.00 ATOM 166 O GLY 23 26.394 18.398 21.193 1.00 0.00 ATOM 167 C GLY 23 27.321 17.896 21.831 1.00 0.00 ATOM 168 N TYR 24 27.810 16.535 21.565 1.00 0.00 ATOM 169 CA TYR 24 27.217 15.713 20.514 1.00 0.00 ATOM 170 CB TYR 24 27.769 16.113 19.157 1.00 0.00 ATOM 171 CG TYR 24 29.277 16.029 19.061 1.00 0.00 ATOM 172 CD1 TYR 24 30.090 16.944 19.733 1.00 0.00 ATOM 173 CD2 TYR 24 29.892 15.019 18.326 1.00 0.00 ATOM 174 CE1 TYR 24 31.481 16.854 19.674 1.00 0.00 ATOM 175 CE2 TYR 24 31.282 14.919 18.259 1.00 0.00 ATOM 176 CZ TYR 24 32.068 15.839 18.936 1.00 0.00 ATOM 177 OH TYR 24 33.441 15.747 18.874 1.00 0.00 ATOM 178 O TYR 24 28.354 13.951 21.696 1.00 0.00 ATOM 179 C TYR 24 27.636 14.272 20.733 1.00 0.00 ATOM 180 N ILE 25 27.151 13.400 19.862 1.00 0.00 ATOM 181 CA ILE 25 27.535 11.987 19.915 1.00 0.00 ATOM 182 CB ILE 25 26.671 11.148 18.934 1.00 0.00 ATOM 183 CG1 ILE 25 25.188 11.322 19.273 1.00 0.00 ATOM 184 CG2 ILE 25 27.081 9.675 19.031 1.00 0.00 ATOM 185 CD1 ILE 25 24.223 10.569 18.378 1.00 0.00 ATOM 186 O ILE 25 29.522 12.408 18.613 1.00 0.00 ATOM 187 C ILE 25 29.035 11.873 19.613 1.00 0.00 ATOM 188 N GLY 26 29.767 11.223 20.513 1.00 0.00 ATOM 189 CA GLY 26 31.198 11.050 20.342 1.00 0.00 ATOM 190 O GLY 26 33.214 11.839 21.224 1.00 0.00 ATOM 191 C GLY 26 32.026 12.076 21.088 1.00 0.00 ATOM 192 N ASP 27 31.462 13.156 21.510 1.00 0.00 ATOM 193 CA ASP 27 32.216 14.185 22.230 1.00 0.00 ATOM 194 CB ASP 27 33.190 14.846 21.374 1.00 0.00 ATOM 195 CG ASP 27 34.040 15.845 22.135 1.00 0.00 ATOM 196 OD1 ASP 27 34.657 15.448 23.148 1.00 0.00 ATOM 197 OD2 ASP 27 34.100 17.022 21.720 1.00 0.00 ATOM 198 O ASP 27 30.391 15.526 22.995 1.00 0.00 ATOM 199 C ASP 27 31.188 14.627 23.269 1.00 0.00 ATOM 200 N LYS 28 31.123 13.884 24.375 1.00 0.00 ATOM 201 CA LYS 28 30.015 13.979 25.336 1.00 0.00 ATOM 202 CB LYS 28 29.745 12.704 26.139 1.00 0.00 ATOM 203 CG LYS 28 29.038 11.613 25.353 1.00 0.00 ATOM 204 CD LYS 28 28.785 10.387 26.215 1.00 0.00 ATOM 205 CE LYS 28 28.095 9.289 25.423 1.00 0.00 ATOM 206 NZ LYS 28 27.876 8.067 26.243 1.00 0.00 ATOM 207 O LYS 28 31.499 14.865 26.979 1.00 0.00 ATOM 208 C LYS 28 30.443 15.010 26.375 1.00 0.00 ATOM 209 N LYS 29 29.634 16.063 26.552 1.00 0.00 ATOM 210 CA LYS 29 29.857 17.035 27.635 1.00 0.00 ATOM 211 CB LYS 29 28.949 18.221 27.443 1.00 0.00 ATOM 212 CG LYS 29 28.865 19.113 28.697 1.00 0.00 ATOM 213 CD LYS 29 30.226 19.722 28.937 1.00 0.00 ATOM 214 CE LYS 29 30.116 21.167 29.386 1.00 0.00 ATOM 215 NZ LYS 29 31.467 21.793 29.232 1.00 0.00 ATOM 216 O LYS 29 30.524 16.662 29.903 1.00 0.00 ATOM 217 C LYS 29 29.743 16.371 28.994 1.00 0.00 ATOM 218 N LEU 30 28.749 15.500 29.132 1.00 0.00 ATOM 219 CA LEU 30 28.457 14.815 30.392 1.00 0.00 ATOM 220 CB LEU 30 27.117 15.274 30.970 1.00 0.00 ATOM 221 CG LEU 30 27.014 16.754 31.346 1.00 0.00 ATOM 222 CD1 LEU 30 25.579 17.120 31.698 1.00 0.00 ATOM 223 CD2 LEU 30 27.891 17.065 32.549 1.00 0.00 ATOM 224 O LEU 30 27.541 12.953 29.319 1.00 0.00 ATOM 225 C LEU 30 28.400 13.303 30.129 1.00 0.00 ATOM 226 N GLU 31 28.054 11.470 29.617 1.00 0.00 ATOM 227 CA GLU 31 26.980 10.538 29.325 1.00 0.00 ATOM 228 CB GLU 31 26.076 10.218 30.393 1.00 0.00 ATOM 229 CG GLU 31 26.718 9.279 31.401 1.00 0.00 ATOM 230 CD GLU 31 27.280 8.028 30.750 1.00 0.00 ATOM 231 OE1 GLU 31 26.524 7.336 30.036 1.00 0.00 ATOM 232 OE2 GLU 31 28.477 7.734 30.954 1.00 0.00 ATOM 233 O GLU 31 25.830 10.463 27.221 1.00 0.00 ATOM 234 C GLU 31 26.030 11.084 28.260 1.00 0.00 ATOM 235 N PRO 32 25.508 12.211 28.463 1.00 0.00 ATOM 236 CA PRO 32 24.630 12.806 27.484 1.00 0.00 ATOM 237 CB PRO 32 23.839 13.903 28.167 1.00 0.00 ATOM 238 CG PRO 32 24.082 13.700 29.664 1.00 0.00 ATOM 239 CD PRO 32 25.390 12.925 29.761 1.00 0.00 ATOM 240 O PRO 32 26.462 13.545 26.105 1.00 0.00 ATOM 241 C PRO 32 25.285 13.196 26.161 1.00 0.00 ATOM 242 N SER 33 24.491 13.130 25.093 1.00 0.00 ATOM 243 CA SER 33 24.935 13.470 23.747 1.00 0.00 ATOM 244 CB SER 33 24.677 11.816 23.107 1.00 0.00 ATOM 245 OG SER 33 23.368 12.005 22.601 1.00 0.00 ATOM 246 O SER 33 24.487 15.141 22.072 1.00 0.00 ATOM 247 C SER 33 24.278 14.759 23.229 1.00 0.00 ATOM 248 N GLY 34 23.486 15.410 24.082 1.00 0.00 ATOM 249 CA GLY 34 22.708 16.568 23.681 1.00 0.00 ATOM 250 O GLY 34 24.672 17.914 24.021 1.00 0.00 ATOM 251 C GLY 34 23.585 17.777 23.449 1.00 0.00 ATOM 252 N ILE 35 23.036 18.699 22.668 1.00 0.00 ATOM 253 CA ILE 35 23.681 19.944 22.360 1.00 0.00 ATOM 254 CB ILE 35 23.298 20.439 20.954 1.00 0.00 ATOM 255 CG1 ILE 35 23.747 19.432 19.892 1.00 0.00 ATOM 256 CG2 ILE 35 23.960 21.776 20.660 1.00 0.00 ATOM 257 CD1 ILE 35 23.208 19.721 18.509 1.00 0.00 ATOM 258 O ILE 35 22.094 21.229 23.599 1.00 0.00 ATOM 259 C ILE 35 23.278 20.986 23.393 1.00 0.00 ATOM 260 N PHE 36 24.275 21.626 24.051 1.00 0.00 ATOM 261 CA PHE 36 23.990 22.628 25.063 1.00 0.00 ATOM 262 CB PHE 36 24.726 22.284 26.344 1.00 0.00 ATOM 263 CG PHE 36 24.255 21.005 26.959 1.00 0.00 ATOM 264 CD1 PHE 36 23.127 20.985 27.771 1.00 0.00 ATOM 265 CD2 PHE 36 24.914 19.808 26.690 1.00 0.00 ATOM 266 CE1 PHE 36 22.658 19.792 28.304 1.00 0.00 ATOM 267 CE2 PHE 36 24.453 18.609 27.218 1.00 0.00 ATOM 268 CZ PHE 36 23.320 18.602 28.028 1.00 0.00 ATOM 269 O PHE 36 25.540 24.090 24.006 1.00 0.00 ATOM 270 C PHE 36 24.511 23.984 24.690 1.00 0.00 ATOM 271 N VAL 37 23.811 25.011 25.157 1.00 0.00 ATOM 272 CA VAL 37 24.284 26.407 25.071 1.00 0.00 ATOM 273 CB VAL 37 23.132 27.409 25.276 1.00 0.00 ATOM 274 CG1 VAL 37 23.663 28.834 25.286 1.00 0.00 ATOM 275 CG2 VAL 37 22.112 27.283 24.155 1.00 0.00 ATOM 276 O VAL 37 25.055 26.389 27.354 1.00 0.00 ATOM 277 C VAL 37 25.324 26.650 26.177 1.00 0.00 ATOM 278 N LYS 38 26.536 27.071 25.793 1.00 0.00 ATOM 279 CA LYS 38 27.626 27.242 26.754 1.00 0.00 ATOM 280 CB LYS 38 28.712 26.174 26.378 1.00 0.00 ATOM 281 CG LYS 38 29.913 26.121 27.306 1.00 0.00 ATOM 282 CD LYS 38 30.856 25.036 26.861 1.00 0.00 ATOM 283 CE LYS 38 32.240 25.286 27.362 1.00 0.00 ATOM 284 NZ LYS 38 33.157 24.458 26.548 1.00 0.00 ATOM 285 O LYS 38 28.444 29.061 28.067 1.00 0.00 ATOM 286 C LYS 38 27.908 28.719 27.032 1.00 0.00 ATOM 287 N SER 39 27.546 29.650 26.134 1.00 0.00 ATOM 288 CA SER 39 27.780 31.072 26.358 1.00 0.00 ATOM 289 CB SER 39 29.175 31.508 25.907 1.00 0.00 ATOM 290 OG SER 39 29.369 32.897 26.119 1.00 0.00 ATOM 291 O SER 39 26.371 31.510 24.479 1.00 0.00 ATOM 292 C SER 39 26.759 31.883 25.595 1.00 0.00 ATOM 293 N ILE 40 26.317 32.977 26.207 1.00 0.00 ATOM 294 CA ILE 40 25.406 33.936 25.570 1.00 0.00 ATOM 295 CB ILE 40 24.067 34.021 26.326 1.00 0.00 ATOM 296 CG1 ILE 40 23.377 32.654 26.344 1.00 0.00 ATOM 297 CG2 ILE 40 23.139 35.021 25.654 1.00 0.00 ATOM 298 CD1 ILE 40 22.154 32.600 27.234 1.00 0.00 ATOM 299 O ILE 40 26.336 35.871 26.650 1.00 0.00 ATOM 300 C ILE 40 26.085 35.308 25.590 1.00 0.00 ATOM 301 N THR 41 26.403 35.803 24.404 1.00 0.00 ATOM 302 CA THR 41 27.158 37.032 24.229 1.00 0.00 ATOM 303 CB THR 41 27.538 37.250 22.753 1.00 0.00 ATOM 304 CG2 THR 41 28.366 38.517 22.599 1.00 0.00 ATOM 305 OG1 THR 41 28.306 36.134 22.284 1.00 0.00 ATOM 306 O THR 41 25.237 38.453 24.288 1.00 0.00 ATOM 307 C THR 41 26.381 38.232 24.699 1.00 0.00 ATOM 308 N LYS 42 27.002 39.035 25.564 1.00 0.00 ATOM 309 CA LYS 42 26.349 40.257 26.005 1.00 0.00 ATOM 310 CB LYS 42 27.223 40.993 27.022 1.00 0.00 ATOM 311 CG LYS 42 26.594 42.260 27.577 1.00 0.00 ATOM 312 CD LYS 42 27.476 42.892 28.644 1.00 0.00 ATOM 313 CE LYS 42 26.856 44.170 29.188 1.00 0.00 ATOM 314 NZ LYS 42 27.702 44.792 30.242 1.00 0.00 ATOM 315 O LYS 42 26.844 41.077 23.821 1.00 0.00 ATOM 316 C LYS 42 26.069 41.091 24.759 1.00 0.00 ATOM 317 N SER 43 24.934 41.789 24.767 1.00 0.00 ATOM 318 CA SER 43 24.490 42.627 23.659 1.00 0.00 ATOM 319 CB SER 43 25.511 43.869 23.669 1.00 0.00 ATOM 320 OG SER 43 26.262 43.901 22.473 1.00 0.00 ATOM 321 O SER 43 23.508 42.593 21.476 1.00 0.00 ATOM 322 C SER 43 23.985 41.926 22.417 1.00 0.00 ATOM 323 N SER 44 24.091 40.591 22.392 1.00 0.00 ATOM 324 CA SER 44 23.798 39.816 21.190 1.00 0.00 ATOM 325 CB SER 44 24.578 38.499 21.204 1.00 0.00 ATOM 326 OG SER 44 24.115 37.643 22.233 1.00 0.00 ATOM 327 O SER 44 21.548 39.877 22.003 1.00 0.00 ATOM 328 C SER 44 22.297 39.582 21.078 1.00 0.00 ATOM 329 N ALA 45 21.889 38.980 19.936 1.00 0.00 ATOM 330 CA ALA 45 20.463 38.714 19.713 1.00 0.00 ATOM 331 CB ALA 45 20.334 38.009 18.340 1.00 0.00 ATOM 332 O ALA 45 18.753 38.155 21.246 1.00 0.00 ATOM 333 C ALA 45 19.825 37.847 20.768 1.00 0.00 ATOM 334 N VAL 46 20.496 36.757 21.121 1.00 0.00 ATOM 335 CA VAL 46 20.005 35.808 22.109 1.00 0.00 ATOM 336 CB VAL 46 20.983 34.624 22.283 1.00 0.00 ATOM 337 CG1 VAL 46 20.580 33.786 23.485 1.00 0.00 ATOM 338 CG2 VAL 46 20.980 33.751 21.048 1.00 0.00 ATOM 339 O VAL 46 18.802 36.267 24.117 1.00 0.00 ATOM 340 C VAL 46 19.852 36.443 23.483 1.00 0.00 ATOM 341 N GLU 47 20.868 37.208 23.904 1.00 0.00 ATOM 342 CA GLU 47 20.848 37.953 25.187 1.00 0.00 ATOM 343 CB GLU 47 22.173 38.689 25.401 1.00 0.00 ATOM 344 CG GLU 47 22.244 39.473 26.700 1.00 0.00 ATOM 345 CD GLU 47 22.245 38.576 27.923 1.00 0.00 ATOM 346 OE1 GLU 47 22.419 37.351 27.761 1.00 0.00 ATOM 347 OE2 GLU 47 22.072 39.099 29.043 1.00 0.00 ATOM 348 O GLU 47 18.920 38.995 26.098 1.00 0.00 ATOM 349 C GLU 47 19.725 38.974 25.179 1.00 0.00 ATOM 350 N HIS 48 19.656 39.806 24.140 1.00 0.00 ATOM 351 CA HIS 48 18.625 40.863 24.099 1.00 0.00 ATOM 352 CB HIS 48 18.756 41.693 22.820 1.00 0.00 ATOM 353 CG HIS 48 17.738 42.784 22.700 1.00 0.00 ATOM 354 CD2 HIS 48 16.554 43.015 21.885 1.00 0.00 ATOM 355 ND1 HIS 48 17.774 43.924 23.473 1.00 0.00 ATOM 356 CE1 HIS 48 16.737 44.712 23.141 1.00 0.00 ATOM 357 NE2 HIS 48 16.001 44.174 22.188 1.00 0.00 ATOM 358 O HIS 48 16.336 40.768 24.808 1.00 0.00 ATOM 359 C HIS 48 17.224 40.252 24.128 1.00 0.00 ATOM 360 N ASP 49 17.031 39.144 23.406 1.00 0.00 ATOM 361 CA ASP 49 15.741 38.445 23.392 1.00 0.00 ATOM 362 CB ASP 49 15.807 37.217 22.483 1.00 0.00 ATOM 363 CG ASP 49 14.464 36.527 22.336 1.00 0.00 ATOM 364 OD1 ASP 49 13.522 37.165 21.822 1.00 0.00 ATOM 365 OD2 ASP 49 14.355 35.348 22.735 1.00 0.00 ATOM 366 O ASP 49 14.181 38.069 25.170 1.00 0.00 ATOM 367 C ASP 49 15.347 37.987 24.797 1.00 0.00 ATOM 368 N GLY 50 16.313 37.521 25.569 1.00 0.00 ATOM 369 CA GLY 50 16.093 37.279 26.994 1.00 0.00 ATOM 370 O GLY 50 16.176 35.414 28.449 1.00 0.00 ATOM 371 C GLY 50 15.824 35.837 27.361 1.00 0.00 ATOM 372 N ARG 51 15.369 35.033 26.400 1.00 0.00 ATOM 373 CA ARG 51 14.874 33.684 26.662 1.00 0.00 ATOM 374 CB ARG 51 13.832 33.331 25.656 1.00 0.00 ATOM 375 CG ARG 51 12.377 33.991 26.181 1.00 0.00 ATOM 376 CD ARG 51 11.238 33.852 25.328 1.00 0.00 ATOM 377 NE ARG 51 11.654 34.494 24.080 1.00 0.00 ATOM 378 CZ ARG 51 11.135 34.249 22.854 1.00 0.00 ATOM 379 NH1 ARG 51 10.193 33.347 22.695 1.00 0.00 ATOM 380 NH2 ARG 51 11.542 34.915 21.730 1.00 0.00 ATOM 381 O ARG 51 15.907 31.777 27.674 1.00 0.00 ATOM 382 C ARG 51 15.929 32.583 26.759 1.00 0.00 ATOM 383 N ILE 52 16.845 32.516 25.803 1.00 0.00 ATOM 384 CA ILE 52 17.847 31.457 25.812 1.00 0.00 ATOM 385 CB ILE 52 18.701 31.480 24.531 1.00 0.00 ATOM 386 CG1 ILE 52 17.835 31.183 23.306 1.00 0.00 ATOM 387 CG2 ILE 52 19.803 30.436 24.608 1.00 0.00 ATOM 388 CD1 ILE 52 18.533 31.436 21.987 1.00 0.00 ATOM 389 O ILE 52 19.169 32.764 27.349 1.00 0.00 ATOM 390 C ILE 52 18.770 31.636 27.035 1.00 0.00 ATOM 391 N GLN 53 19.198 30.517 27.622 1.00 0.00 ATOM 392 CA GLN 53 20.065 30.519 28.807 1.00 0.00 ATOM 393 CB GLN 53 19.260 30.192 30.067 1.00 0.00 ATOM 394 CG GLN 53 18.207 31.230 30.417 1.00 0.00 ATOM 395 CD GLN 53 17.469 30.902 31.699 1.00 0.00 ATOM 396 OE1 GLN 53 17.785 29.922 32.375 1.00 0.00 ATOM 397 NE2 GLN 53 16.481 31.722 32.040 1.00 0.00 ATOM 398 O GLN 53 21.008 28.419 28.087 1.00 0.00 ATOM 399 C GLN 53 21.182 29.488 28.689 1.00 0.00 ATOM 400 N ILE 54 22.343 29.854 29.362 1.00 0.00 ATOM 401 CA ILE 54 23.452 28.910 29.398 1.00 0.00 ATOM 402 CB ILE 54 24.659 29.488 30.161 1.00 0.00 ATOM 403 CG1 ILE 54 25.236 30.691 29.414 1.00 0.00 ATOM 404 CG2 ILE 54 25.750 28.438 30.300 1.00 0.00 ATOM 405 CD1 ILE 54 26.283 31.451 30.199 1.00 0.00 ATOM 406 O ILE 54 22.164 27.724 31.044 1.00 0.00 ATOM 407 C ILE 54 22.950 27.650 30.094 1.00 0.00 ATOM 408 N GLY 55 23.315 26.475 29.541 1.00 0.00 ATOM 409 CA GLY 55 22.874 25.220 30.118 1.00 0.00 ATOM 410 O GLY 55 21.365 23.459 29.580 1.00 0.00 ATOM 411 C GLY 55 21.650 24.650 29.424 1.00 0.00 ATOM 412 N ASP 56 20.939 25.461 28.630 1.00 0.00 ATOM 413 CA ASP 56 19.767 24.995 27.885 1.00 0.00 ATOM 414 CB ASP 56 19.068 26.188 27.232 1.00 0.00 ATOM 415 CG ASP 56 18.337 27.058 28.237 1.00 0.00 ATOM 416 OD1 ASP 56 18.209 26.635 29.405 1.00 0.00 ATOM 417 OD2 ASP 56 17.892 28.159 27.856 1.00 0.00 ATOM 418 O ASP 56 21.189 24.207 26.132 1.00 0.00 ATOM 419 C ASP 56 20.183 23.999 26.812 1.00 0.00 ATOM 420 N GLN 57 19.284 23.036 26.538 1.00 0.00 ATOM 421 CA GLN 57 19.558 22.064 25.493 1.00 0.00 ATOM 422 CB GLN 57 19.182 20.636 25.993 1.00 0.00 ATOM 423 CG GLN 57 19.517 19.539 24.995 1.00 0.00 ATOM 424 CD GLN 57 19.104 18.161 25.487 1.00 0.00 ATOM 425 OE1 GLN 57 18.441 18.034 26.515 1.00 0.00 ATOM 426 NE2 GLN 57 19.506 17.134 24.735 1.00 0.00 ATOM 427 O GLN 57 17.764 22.782 24.100 1.00 0.00 ATOM 428 C GLN 57 18.934 22.431 24.149 1.00 0.00 ATOM 429 N ILE 58 19.648 22.525 23.128 1.00 0.00 ATOM 430 CA ILE 58 19.064 22.901 21.855 1.00 0.00 ATOM 431 CB ILE 58 20.113 23.518 20.916 1.00 0.00 ATOM 432 CG1 ILE 58 20.877 24.618 21.649 1.00 0.00 ATOM 433 CG2 ILE 58 19.439 24.078 19.669 1.00 0.00 ATOM 434 CD1 ILE 58 22.128 25.070 20.933 1.00 0.00 ATOM 435 O ILE 58 19.272 20.695 20.968 1.00 0.00 ATOM 436 C ILE 58 18.536 21.642 21.213 1.00 0.00 ATOM 437 N ILE 59 17.240 21.632 20.974 1.00 0.00 ATOM 438 CA ILE 59 16.563 20.453 20.486 1.00 0.00 ATOM 439 CB ILE 59 15.173 20.295 21.234 1.00 0.00 ATOM 440 CG1 ILE 59 15.385 19.987 22.720 1.00 0.00 ATOM 441 CG2 ILE 59 14.346 19.189 20.594 1.00 0.00 ATOM 442 CD1 ILE 59 16.362 18.859 22.992 1.00 0.00 ATOM 443 O ILE 59 16.429 19.453 18.309 1.00 0.00 ATOM 444 C ILE 59 16.322 20.482 18.987 1.00 0.00 ATOM 445 N ALA 60 15.968 21.604 18.431 1.00 0.00 ATOM 446 CA ALA 60 15.690 21.742 17.017 1.00 0.00 ATOM 447 CB ALA 60 14.276 21.318 16.739 1.00 0.00 ATOM 448 O ALA 60 15.531 24.112 17.326 1.00 0.00 ATOM 449 C ALA 60 15.894 23.183 16.580 1.00 0.00 ATOM 450 N VAL 61 16.327 23.350 15.333 1.00 0.00 ATOM 451 CA VAL 61 16.529 24.680 14.749 1.00 0.00 ATOM 452 CB VAL 61 18.030 24.991 14.608 1.00 0.00 ATOM 453 CG1 VAL 61 18.234 26.369 13.998 1.00 0.00 ATOM 454 CG2 VAL 61 18.711 24.963 15.969 1.00 0.00 ATOM 455 O VAL 61 16.351 24.001 12.455 1.00 0.00 ATOM 456 C VAL 61 15.901 24.701 13.360 1.00 0.00 ATOM 457 N ASP 62 14.829 25.514 13.217 1.00 0.00 ATOM 458 CA ASP 62 14.117 25.599 11.947 1.00 0.00 ATOM 459 CB ASP 62 14.990 26.403 10.981 1.00 0.00 ATOM 460 CG ASP 62 15.225 27.823 11.454 1.00 0.00 ATOM 461 OD1 ASP 62 14.241 28.502 11.816 1.00 0.00 ATOM 462 OD2 ASP 62 16.397 28.260 11.466 1.00 0.00 ATOM 463 O ASP 62 14.025 23.915 10.248 1.00 0.00 ATOM 464 C ASP 62 13.788 24.211 11.422 1.00 0.00 ATOM 465 N GLY 63 13.188 23.271 12.234 1.00 0.00 ATOM 466 CA GLY 63 12.816 21.948 11.814 1.00 0.00 ATOM 467 O GLY 63 13.622 19.693 11.631 1.00 0.00 ATOM 468 C GLY 63 13.927 20.877 11.802 1.00 0.00 ATOM 469 N THR 64 15.186 21.273 11.960 1.00 0.00 ATOM 470 CA THR 64 16.300 20.332 11.977 1.00 0.00 ATOM 471 CB THR 64 17.596 20.974 11.451 1.00 0.00 ATOM 472 CG2 THR 64 18.746 19.979 11.510 1.00 0.00 ATOM 473 OG1 THR 64 17.411 21.388 10.092 1.00 0.00 ATOM 474 O THR 64 16.672 20.691 14.328 1.00 0.00 ATOM 475 C THR 64 16.493 19.874 13.426 1.00 0.00 ATOM 476 N ASN 65 16.422 18.567 13.646 1.00 0.00 ATOM 477 CA ASN 65 16.602 17.986 14.973 1.00 0.00 ATOM 478 CB ASN 65 16.112 16.534 15.027 1.00 0.00 ATOM 479 CG ASN 65 14.623 16.429 14.759 1.00 0.00 ATOM 480 ND2 ASN 65 14.209 15.496 13.930 1.00 0.00 ATOM 481 OD1 ASN 65 13.854 17.199 15.367 1.00 0.00 ATOM 482 O ASN 65 18.978 18.008 14.514 1.00 0.00 ATOM 483 C ASN 65 18.081 18.020 15.362 1.00 0.00 ATOM 484 N LEU 66 18.324 18.295 16.635 1.00 0.00 ATOM 485 CA LEU 66 19.649 18.184 17.215 1.00 0.00 ATOM 486 CB LEU 66 20.119 19.495 17.782 1.00 0.00 ATOM 487 CG LEU 66 19.950 20.723 16.874 1.00 0.00 ATOM 488 CD1 LEU 66 20.376 21.995 17.634 1.00 0.00 ATOM 489 CD2 LEU 66 20.766 20.561 15.611 1.00 0.00 ATOM 490 O LEU 66 20.500 17.036 19.125 1.00 0.00 ATOM 491 C LEU 66 19.649 17.059 18.244 1.00 0.00 ATOM 492 N GLN 67 18.763 16.090 18.068 1.00 0.00 ATOM 493 CA GLN 67 18.743 14.899 18.898 1.00 0.00 ATOM 494 CB GLN 67 17.479 14.248 18.653 1.00 0.00 ATOM 495 CG GLN 67 16.704 14.902 19.769 1.00 0.00 ATOM 496 CD GLN 67 15.465 14.234 20.112 1.00 0.00 ATOM 497 OE1 GLN 67 14.379 14.690 19.742 1.00 0.00 ATOM 498 NE2 GLN 67 15.583 13.149 20.865 1.00 0.00 ATOM 499 O GLN 67 19.605 13.481 17.190 1.00 0.00 ATOM 500 C GLN 67 19.738 13.901 18.338 1.00 0.00 ATOM 501 N GLY 68 20.725 13.524 19.149 1.00 0.00 ATOM 502 CA GLY 68 21.716 12.519 18.775 1.00 0.00 ATOM 503 O GLY 68 22.357 12.132 16.472 1.00 0.00 ATOM 504 C GLY 68 22.400 12.877 17.452 1.00 0.00 ATOM 505 N PHE 69 22.926 14.091 17.402 1.00 0.00 ATOM 506 CA PHE 69 23.711 14.540 16.265 1.00 0.00 ATOM 507 CB PHE 69 23.136 15.820 15.651 1.00 0.00 ATOM 508 CG PHE 69 21.873 15.583 14.831 1.00 0.00 ATOM 509 CD1 PHE 69 21.989 15.410 13.453 1.00 0.00 ATOM 510 CD2 PHE 69 20.623 15.534 15.420 1.00 0.00 ATOM 511 CE1 PHE 69 20.841 15.184 12.714 1.00 0.00 ATOM 512 CE2 PHE 69 19.493 15.299 14.665 1.00 0.00 ATOM 513 CZ PHE 69 19.605 15.105 13.305 1.00 0.00 ATOM 514 O PHE 69 25.500 14.785 17.855 1.00 0.00 ATOM 515 C PHE 69 25.151 14.842 16.673 1.00 0.00 ATOM 516 N THR 70 26.037 14.803 15.790 1.00 0.00 ATOM 517 CA THR 70 27.421 15.112 16.077 1.00 0.00 ATOM 518 CB THR 70 28.372 14.713 14.932 1.00 0.00 ATOM 519 CG2 THR 70 28.289 13.217 14.668 1.00 0.00 ATOM 520 OG1 THR 70 28.010 15.417 13.738 1.00 0.00 ATOM 521 O THR 70 26.599 17.369 15.838 1.00 0.00 ATOM 522 C THR 70 27.512 16.617 16.268 1.00 0.00 ATOM 523 N ASN 71 28.592 17.063 16.915 1.00 0.00 ATOM 524 CA ASN 71 28.861 18.482 17.064 1.00 0.00 ATOM 525 CB ASN 71 30.475 18.638 17.228 1.00 0.00 ATOM 526 CG ASN 71 30.979 19.831 17.962 1.00 0.00 ATOM 527 ND2 ASN 71 31.650 20.738 17.245 1.00 0.00 ATOM 528 OD1 ASN 71 30.781 19.953 19.168 1.00 0.00 ATOM 529 O ASN 71 28.499 20.279 15.471 1.00 0.00 ATOM 530 C ASN 71 28.964 19.153 15.681 1.00 0.00 ATOM 531 N GLN 72 29.590 18.490 14.727 1.00 0.00 ATOM 532 CA GLN 72 29.689 19.031 13.376 1.00 0.00 ATOM 533 CB GLN 72 30.600 18.122 12.535 1.00 0.00 ATOM 534 CG GLN 72 32.011 18.012 13.070 1.00 0.00 ATOM 535 CD GLN 72 32.783 17.019 12.236 1.00 0.00 ATOM 536 OE1 GLN 72 33.191 15.987 12.733 1.00 0.00 ATOM 537 NE2 GLN 72 32.919 17.299 10.943 1.00 0.00 ATOM 538 O GLN 72 28.071 20.182 11.992 1.00 0.00 ATOM 539 C GLN 72 28.323 19.177 12.681 1.00 0.00 ATOM 540 N GLN 73 27.451 18.197 12.875 1.00 0.00 ATOM 541 CA GLN 73 26.089 18.276 12.320 1.00 0.00 ATOM 542 CB GLN 73 25.236 17.039 12.615 1.00 0.00 ATOM 543 CG GLN 73 25.661 15.717 11.999 1.00 0.00 ATOM 544 CD GLN 73 25.480 15.681 10.529 1.00 0.00 ATOM 545 OE1 GLN 73 24.411 16.085 9.973 1.00 0.00 ATOM 546 NE2 GLN 73 26.550 15.249 9.849 1.00 0.00 ATOM 547 O GLN 73 24.738 20.262 12.205 1.00 0.00 ATOM 548 C GLN 73 25.365 19.471 12.923 1.00 0.00 ATOM 549 N ALA 74 25.512 19.672 14.255 1.00 0.00 ATOM 550 CA ALA 74 24.892 20.819 14.925 1.00 0.00 ATOM 551 CB ALA 74 25.220 20.735 16.427 1.00 0.00 ATOM 552 O ALA 74 24.702 23.120 14.254 1.00 0.00 ATOM 553 C ALA 74 25.446 22.163 14.458 1.00 0.00 ATOM 554 N VAL 75 26.745 22.205 14.278 1.00 0.00 ATOM 555 CA VAL 75 27.388 23.422 13.792 1.00 0.00 ATOM 556 CB VAL 75 28.946 23.228 13.836 1.00 0.00 ATOM 557 CG1 VAL 75 29.670 24.415 13.166 1.00 0.00 ATOM 558 CG2 VAL 75 29.455 23.020 15.257 1.00 0.00 ATOM 559 O VAL 75 26.745 24.997 12.107 1.00 0.00 ATOM 560 C VAL 75 26.929 23.809 12.385 1.00 0.00 ATOM 561 N GLU 76 26.861 22.817 11.493 1.00 0.00 ATOM 562 CA GLU 76 26.363 23.016 10.121 1.00 0.00 ATOM 563 CB GLU 76 26.387 21.697 9.346 1.00 0.00 ATOM 564 CG GLU 76 27.783 21.213 8.991 1.00 0.00 ATOM 565 CD GLU 76 27.776 19.845 8.334 1.00 0.00 ATOM 566 OE1 GLU 76 26.687 19.245 8.226 1.00 0.00 ATOM 567 OE2 GLU 76 28.861 19.374 7.931 1.00 0.00 ATOM 568 O GLU 76 24.542 24.415 9.367 1.00 0.00 ATOM 569 C GLU 76 24.919 23.531 10.160 1.00 0.00 ATOM 570 N VAL 77 24.116 22.975 11.049 1.00 0.00 ATOM 571 CA VAL 77 22.722 23.459 11.172 1.00 0.00 ATOM 572 CB VAL 77 21.935 22.554 12.148 1.00 0.00 ATOM 573 CG1 VAL 77 20.558 23.168 12.483 1.00 0.00 ATOM 574 CG2 VAL 77 21.776 21.156 11.576 1.00 0.00 ATOM 575 O VAL 77 21.977 25.762 11.046 1.00 0.00 ATOM 576 C VAL 77 22.715 24.940 11.610 1.00 0.00 ATOM 577 N LEU 78 23.550 25.288 12.588 1.00 0.00 ATOM 578 CA LEU 78 23.634 26.678 13.055 1.00 0.00 ATOM 579 CB LEU 78 24.489 26.804 14.270 1.00 0.00 ATOM 580 CG LEU 78 24.644 28.195 14.875 1.00 0.00 ATOM 581 CD1 LEU 78 23.284 28.788 15.197 1.00 0.00 ATOM 582 CD2 LEU 78 25.484 28.089 16.125 1.00 0.00 ATOM 583 O LEU 78 23.593 28.620 11.644 1.00 0.00 ATOM 584 C LEU 78 24.183 27.577 11.955 1.00 0.00 ATOM 585 N ARG 79 25.219 27.153 11.261 1.00 0.00 ATOM 586 CA ARG 79 25.772 27.952 10.162 1.00 0.00 ATOM 587 CB ARG 79 27.022 27.277 9.594 1.00 0.00 ATOM 588 CG ARG 79 28.224 27.319 10.523 1.00 0.00 ATOM 589 CD ARG 79 29.405 26.564 9.930 1.00 0.00 ATOM 590 NE ARG 79 30.569 26.589 10.813 1.00 0.00 ATOM 591 CZ ARG 79 31.704 25.943 10.571 1.00 0.00 ATOM 592 NH1 ARG 79 32.710 26.023 11.432 1.00 0.00 ATOM 593 NH2 ARG 79 31.831 25.216 9.470 1.00 0.00 ATOM 594 O ARG 79 24.771 29.125 8.328 1.00 0.00 ATOM 595 C ARG 79 24.798 28.095 8.996 1.00 0.00 ATOM 596 N HIS 80 23.988 27.054 8.681 1.00 0.00 ATOM 597 CA HIS 80 23.015 27.111 7.593 1.00 0.00 ATOM 598 CB HIS 80 22.313 25.757 7.466 1.00 0.00 ATOM 599 CG HIS 80 23.196 24.666 6.942 1.00 0.00 ATOM 600 CD2 HIS 80 24.571 24.579 6.475 1.00 0.00 ATOM 601 ND1 HIS 80 22.764 23.366 6.800 1.00 0.00 ATOM 602 CE1 HIS 80 23.774 22.621 6.311 1.00 0.00 ATOM 603 NE2 HIS 80 24.860 23.344 6.114 1.00 0.00 ATOM 604 O HIS 80 21.153 28.409 6.809 1.00 0.00 ATOM 605 C HIS 80 21.918 28.182 7.737 1.00 0.00 ATOM 606 N THR 81 21.819 28.812 8.896 1.00 0.00 ATOM 607 CA THR 81 20.701 29.695 9.193 1.00 0.00 ATOM 608 CB THR 81 20.582 29.961 10.705 1.00 0.00 ATOM 609 CG2 THR 81 20.413 28.652 11.463 1.00 0.00 ATOM 610 OG1 THR 81 21.767 30.617 11.171 1.00 0.00 ATOM 611 O THR 81 21.897 31.634 8.402 1.00 0.00 ATOM 612 C THR 81 20.801 31.078 8.555 1.00 0.00 ATOM 613 N GLY 82 19.647 31.639 8.218 1.00 0.00 ATOM 614 CA GLY 82 19.563 33.029 7.798 1.00 0.00 ATOM 615 O GLY 82 19.549 33.608 10.138 1.00 0.00 ATOM 616 C GLY 82 19.159 33.898 8.996 1.00 0.00 ATOM 617 N GLN 83 18.444 34.980 8.739 1.00 0.00 ATOM 618 CA GLN 83 18.232 36.038 9.709 1.00 0.00 ATOM 619 CB GLN 83 17.615 37.273 9.048 1.00 0.00 ATOM 620 CG GLN 83 18.565 38.028 8.133 1.00 0.00 ATOM 621 CD GLN 83 17.888 39.176 7.412 1.00 0.00 ATOM 622 OE1 GLN 83 16.675 39.358 7.513 1.00 0.00 ATOM 623 NE2 GLN 83 18.674 39.957 6.679 1.00 0.00 ATOM 624 O GLN 83 17.622 35.837 12.002 1.00 0.00 ATOM 625 C GLN 83 17.300 35.598 10.838 1.00 0.00 ATOM 626 N THR 84 16.175 34.955 10.514 1.00 0.00 ATOM 627 CA THR 84 15.176 34.576 11.516 1.00 0.00 ATOM 628 CB THR 84 13.752 34.795 10.975 1.00 0.00 ATOM 629 CG2 THR 84 12.718 34.401 12.019 1.00 0.00 ATOM 630 OG1 THR 84 13.571 36.178 10.643 1.00 0.00 ATOM 631 O THR 84 15.218 32.232 11.014 1.00 0.00 ATOM 632 C THR 84 15.314 33.103 11.883 1.00 0.00 ATOM 633 N VAL 85 15.580 32.824 13.159 1.00 0.00 ATOM 634 CA VAL 85 15.848 31.448 13.597 1.00 0.00 ATOM 635 CB VAL 85 17.297 31.312 14.102 1.00 0.00 ATOM 636 CG1 VAL 85 17.565 29.894 14.581 1.00 0.00 ATOM 637 CG2 VAL 85 18.281 31.639 12.990 1.00 0.00 ATOM 638 O VAL 85 14.804 31.728 15.737 1.00 0.00 ATOM 639 C VAL 85 14.913 31.034 14.733 1.00 0.00 ATOM 640 N LEU 86 14.242 29.903 14.548 1.00 0.00 ATOM 641 CA LEU 86 13.338 29.334 15.546 1.00 0.00 ATOM 642 CB LEU 86 12.073 28.793 14.877 1.00 0.00 ATOM 643 CG LEU 86 11.054 28.118 15.798 1.00 0.00 ATOM 644 CD1 LEU 86 10.472 29.121 16.781 1.00 0.00 ATOM 645 CD2 LEU 86 9.910 27.524 14.991 1.00 0.00 ATOM 646 O LEU 86 14.289 27.138 15.653 1.00 0.00 ATOM 647 C LEU 86 14.001 28.175 16.268 1.00 0.00 ATOM 648 N LEU 87 14.275 28.387 17.549 1.00 0.00 ATOM 649 CA LEU 87 14.933 27.393 18.398 1.00 0.00 ATOM 650 CB LEU 87 16.029 28.078 19.216 1.00 0.00 ATOM 651 CG LEU 87 17.131 28.779 18.421 1.00 0.00 ATOM 652 CD1 LEU 87 18.101 29.487 19.354 1.00 0.00 ATOM 653 CD2 LEU 87 17.916 27.776 17.591 1.00 0.00 ATOM 654 O LEU 87 13.036 27.400 19.882 1.00 0.00 ATOM 655 C LEU 87 13.920 26.738 19.321 1.00 0.00 ATOM 656 N THR 88 13.984 25.411 19.389 1.00 0.00 ATOM 657 CA THR 88 13.259 24.646 20.376 1.00 0.00 ATOM 658 CB THR 88 12.669 23.354 19.780 1.00 0.00 ATOM 659 CG2 THR 88 11.947 22.553 20.853 1.00 0.00 ATOM 660 OG1 THR 88 11.736 23.687 18.744 1.00 0.00 ATOM 661 O THR 88 15.326 23.704 21.140 1.00 0.00 ATOM 662 C THR 88 14.269 24.288 21.455 1.00 0.00 ATOM 663 N LEU 89 13.991 24.729 22.678 1.00 0.00 ATOM 664 CA LEU 89 14.981 24.702 23.758 1.00 0.00 ATOM 665 CB LEU 89 15.289 26.131 24.213 1.00 0.00 ATOM 666 CG LEU 89 15.920 27.053 23.168 1.00 0.00 ATOM 667 CD1 LEU 89 16.003 28.478 23.689 1.00 0.00 ATOM 668 CD2 LEU 89 17.327 26.591 22.823 1.00 0.00 ATOM 669 O LEU 89 13.282 24.067 25.348 1.00 0.00 ATOM 670 C LEU 89 14.447 23.928 24.975 1.00 0.00 ATOM 671 N MET 90 15.291 23.087 25.557 1.00 0.00 ATOM 672 CA MET 90 14.941 22.384 26.794 1.00 0.00 ATOM 673 CB MET 90 15.338 20.909 26.687 1.00 0.00 ATOM 674 CG MET 90 15.044 20.116 27.928 1.00 0.00 ATOM 675 SD MET 90 15.268 18.187 27.666 1.00 0.00 ATOM 676 CE MET 90 14.070 17.907 26.194 1.00 0.00 ATOM 677 O MET 90 16.844 23.216 27.960 1.00 0.00 ATOM 678 C MET 90 15.613 23.108 27.929 1.00 0.00 ATOM 679 N ARG 91 14.802 23.639 28.841 1.00 0.00 ATOM 680 CA ARG 91 15.309 24.360 30.003 1.00 0.00 ATOM 681 CB ARG 91 14.440 25.578 30.319 1.00 0.00 ATOM 682 CG ARG 91 14.950 26.423 31.475 1.00 0.00 ATOM 683 CD ARG 91 14.059 27.632 31.713 1.00 0.00 ATOM 684 NE ARG 91 14.517 28.435 32.845 1.00 0.00 ATOM 685 CZ ARG 91 13.783 29.370 33.441 1.00 0.00 ATOM 686 NH1 ARG 91 14.282 30.049 34.465 1.00 0.00 ATOM 687 NH2 ARG 91 12.555 29.624 33.010 1.00 0.00 ATOM 688 O ARG 91 14.326 22.773 31.458 1.00 0.00 ATOM 689 C ARG 91 15.327 23.447 31.215 1.00 0.00 ATOM 690 N ARG 92 16.489 23.322 31.946 1.00 0.00 ATOM 691 CA ARG 92 16.477 22.444 33.097 1.00 0.00 ATOM 692 CB ARG 92 17.945 22.214 33.544 1.00 0.00 ATOM 693 CG ARG 92 18.013 21.298 34.781 1.00 0.00 ATOM 694 CD ARG 92 19.483 21.131 35.132 1.00 0.00 ATOM 695 NE ARG 92 19.731 20.462 36.398 1.00 0.00 ATOM 696 CZ ARG 92 20.079 19.177 36.485 1.00 0.00 ATOM 697 NH1 ARG 92 20.209 18.411 35.411 1.00 0.00 ATOM 698 NH2 ARG 92 20.335 18.665 37.692 1.00 0.00 ATOM 699 O ARG 92 15.763 24.262 34.497 1.00 0.00 ATOM 700 C ARG 92 15.588 23.083 34.157 1.00 0.00 ATOM 701 N GLY 93 14.653 22.320 34.690 1.00 0.00 ATOM 702 CA GLY 93 13.754 22.853 35.697 1.00 0.00 ATOM 703 O GLY 93 14.076 20.913 37.048 1.00 0.00 ATOM 704 C GLY 93 13.772 22.098 37.000 1.00 0.00 ATOM 705 N GLU 94 13.481 22.768 38.184 1.00 0.00 ATOM 706 CA GLU 94 13.531 22.119 39.501 1.00 0.00 ATOM 707 CB GLU 94 14.062 23.165 40.525 1.00 0.00 ATOM 708 CG GLU 94 15.461 23.685 40.253 1.00 0.00 ATOM 709 CD GLU 94 16.287 23.898 41.514 1.00 0.00 ATOM 710 OE1 GLU 94 15.754 23.758 42.638 1.00 0.00 ATOM 711 OE2 GLU 94 17.489 24.197 41.374 1.00 0.00 ATOM 712 O GLU 94 12.337 20.641 40.851 1.00 0.00 ATOM 713 C GLU 94 12.252 21.535 40.034 1.00 0.00 ATOM 714 N THR 95 11.107 21.997 39.573 1.00 0.00 ATOM 715 CA THR 95 9.843 21.592 40.124 1.00 0.00 ATOM 716 CB THR 95 8.709 22.487 39.438 1.00 0.00 ATOM 717 CG2 THR 95 7.332 22.144 39.996 1.00 0.00 ATOM 718 OG1 THR 95 8.967 23.880 39.666 1.00 0.00 ATOM 719 O THR 95 8.869 19.550 40.865 1.00 0.00 ATOM 720 C THR 95 9.388 20.160 39.932 1.00 0.00 ATOM 721 N SER 96 9.600 19.605 38.775 1.00 0.00 ATOM 722 CA SER 96 9.213 18.224 38.513 1.00 0.00 ATOM 723 CB SER 96 8.253 18.165 37.334 1.00 0.00 ATOM 724 OG SER 96 7.905 16.829 37.015 1.00 0.00 ATOM 725 O SER 96 11.506 17.911 37.905 1.00 0.00 ATOM 726 C SER 96 10.438 17.375 38.202 1.00 0.00 ATOM 727 N VAL 97 10.346 16.039 38.481 1.00 0.00 ATOM 728 CA VAL 97 11.446 15.120 38.228 1.00 0.00 ATOM 729 CB VAL 97 11.880 14.354 39.496 1.00 0.00 ATOM 730 CG1 VAL 97 13.030 13.419 39.170 1.00 0.00 ATOM 731 CG2 VAL 97 12.284 15.337 40.583 1.00 0.00 ATOM 732 O VAL 97 10.891 14.450 35.992 1.00 0.00 ATOM 733 C VAL 97 11.019 14.111 37.169 1.00 0.00 TER END