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 3 Tue Jul 25 21:24:00 2006 MODEL 3 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 11.847 17.761 36.554 1.00 0.00 ATOM 2 CA SER 1 11.998 16.463 35.896 1.00 0.00 ATOM 3 CB SER 1 11.336 15.378 36.723 1.00 0.00 ATOM 4 OG SER 1 11.921 15.250 37.989 1.00 0.00 ATOM 5 O SER 1 11.973 15.879 33.610 1.00 0.00 ATOM 6 C SER 1 11.412 16.502 34.490 1.00 0.00 ATOM 7 N MET 2 10.463 17.394 34.226 1.00 0.00 ATOM 8 CA MET 2 9.882 17.476 32.879 1.00 0.00 ATOM 9 CB MET 2 8.466 18.047 32.950 1.00 0.00 ATOM 10 CG MET 2 7.712 18.022 31.628 1.00 0.00 ATOM 11 SD MET 2 6.007 18.591 31.790 1.00 0.00 ATOM 12 CE MET 2 5.268 17.204 32.649 1.00 0.00 ATOM 13 O MET 2 11.532 19.181 32.381 1.00 0.00 ATOM 14 C MET 2 10.751 18.329 31.951 1.00 0.00 ATOM 15 N SER 3 10.685 17.938 30.691 1.00 0.00 ATOM 16 CA SER 3 11.325 18.664 29.591 1.00 0.00 ATOM 17 CB SER 3 11.598 17.748 28.414 1.00 0.00 ATOM 18 OG SER 3 12.445 16.704 28.836 1.00 0.00 ATOM 19 O SER 3 9.429 19.552 28.390 1.00 0.00 ATOM 20 C SER 3 10.401 19.772 29.108 1.00 0.00 ATOM 21 N GLU 4 10.717 20.942 29.603 1.00 0.00 ATOM 22 CA GLU 4 9.975 22.141 29.205 1.00 0.00 ATOM 23 CB GLU 4 9.987 23.178 30.331 1.00 0.00 ATOM 24 CG GLU 4 9.222 22.759 31.579 1.00 0.00 ATOM 25 CD GLU 4 9.258 23.834 32.629 1.00 0.00 ATOM 26 OE1 GLU 4 9.873 24.846 32.394 1.00 0.00 ATOM 27 OE2 GLU 4 8.581 23.692 33.619 1.00 0.00 ATOM 28 O GLU 4 11.844 22.770 27.831 1.00 0.00 ATOM 29 C GLU 4 10.618 22.681 27.922 1.00 0.00 ATOM 30 N THR 5 9.807 22.659 26.870 1.00 0.00 ATOM 31 CA THR 5 10.223 23.078 25.520 1.00 0.00 ATOM 32 CB THR 5 9.717 22.101 24.443 1.00 0.00 ATOM 33 CG2 THR 5 10.134 22.570 23.058 1.00 0.00 ATOM 34 OG1 THR 5 10.259 20.797 24.684 1.00 0.00 ATOM 35 O THR 5 8.556 24.781 24.985 1.00 0.00 ATOM 36 C THR 5 9.739 24.477 25.155 1.00 0.00 ATOM 37 N PHE 6 10.745 25.315 24.936 1.00 0.00 ATOM 38 CA PHE 6 10.559 26.722 24.565 1.00 0.00 ATOM 39 CB PHE 6 11.451 27.603 25.437 1.00 0.00 ATOM 40 CG PHE 6 10.884 27.745 26.849 1.00 0.00 ATOM 41 CD1 PHE 6 11.124 26.741 27.780 1.00 0.00 ATOM 42 CD2 PHE 6 10.087 28.826 27.188 1.00 0.00 ATOM 43 CE1 PHE 6 10.550 26.841 29.046 1.00 0.00 ATOM 44 CE2 PHE 6 9.514 28.926 28.454 1.00 0.00 ATOM 45 CZ PHE 6 9.754 27.922 29.385 1.00 0.00 ATOM 46 O PHE 6 11.979 26.712 22.625 1.00 0.00 ATOM 47 C PHE 6 10.868 26.975 23.100 1.00 0.00 ATOM 48 N ASP 7 9.880 27.590 22.453 1.00 0.00 ATOM 49 CA ASP 7 9.954 28.067 21.063 1.00 0.00 ATOM 50 CB ASP 7 8.579 27.989 20.396 1.00 0.00 ATOM 51 CG ASP 7 8.564 28.411 18.933 1.00 0.00 ATOM 52 OD1 ASP 7 9.576 28.870 18.457 1.00 0.00 ATOM 53 OD2 ASP 7 7.600 28.130 18.264 1.00 0.00 ATOM 54 O ASP 7 9.805 30.439 21.482 1.00 0.00 ATOM 55 C ASP 7 10.500 29.504 21.091 1.00 0.00 ATOM 56 N VAL 8 11.791 29.601 20.846 1.00 0.00 ATOM 57 CA VAL 8 12.504 30.893 20.870 1.00 0.00 ATOM 58 CB VAL 8 13.867 30.765 21.558 1.00 0.00 ATOM 59 CG1 VAL 8 14.553 32.127 21.671 1.00 0.00 ATOM 60 CG2 VAL 8 13.780 30.157 22.964 1.00 0.00 ATOM 61 O VAL 8 13.505 30.887 18.686 1.00 0.00 ATOM 62 C VAL 8 12.668 31.384 19.437 1.00 0.00 ATOM 63 N GLU 9 11.971 32.472 19.164 1.00 0.00 ATOM 64 CA GLU 9 12.138 33.195 17.898 1.00 0.00 ATOM 65 CB GLU 9 10.795 33.749 17.416 1.00 0.00 ATOM 66 CG GLU 9 10.859 34.481 16.083 1.00 0.00 ATOM 67 CD GLU 9 9.499 34.958 15.655 1.00 0.00 ATOM 68 OE1 GLU 9 8.560 34.749 16.386 1.00 0.00 ATOM 69 OE2 GLU 9 9.414 35.629 14.654 1.00 0.00 ATOM 70 O GLU 9 12.982 35.266 18.855 1.00 0.00 ATOM 71 C GLU 9 13.155 34.310 18.086 1.00 0.00 ATOM 72 N LEU 10 14.273 34.095 17.422 1.00 0.00 ATOM 73 CA LEU 10 15.371 35.069 17.408 1.00 0.00 ATOM 74 CB LEU 10 16.677 34.447 17.900 1.00 0.00 ATOM 75 CG LEU 10 16.630 33.967 19.350 1.00 0.00 ATOM 76 CD1 LEU 10 17.991 33.344 19.628 1.00 0.00 ATOM 77 CD2 LEU 10 16.344 35.117 20.310 1.00 0.00 ATOM 78 O LEU 10 15.576 34.836 15.022 1.00 0.00 ATOM 79 C LEU 10 15.614 35.587 15.993 1.00 0.00 ATOM 80 N THR 11 16.074 36.823 15.966 1.00 0.00 ATOM 81 CA THR 11 16.494 37.470 14.710 1.00 0.00 ATOM 82 CB THR 11 15.791 38.826 14.509 1.00 0.00 ATOM 83 CG2 THR 11 16.263 39.486 13.224 1.00 0.00 ATOM 84 OG1 THR 11 14.373 38.626 14.449 1.00 0.00 ATOM 85 O THR 11 18.553 38.407 15.557 1.00 0.00 ATOM 86 C THR 11 18.011 37.643 14.761 1.00 0.00 ATOM 87 N LYS 12 18.639 37.087 13.738 1.00 0.00 ATOM 88 CA LYS 12 20.097 37.145 13.571 1.00 0.00 ATOM 89 CB LYS 12 20.459 36.456 12.256 1.00 0.00 ATOM 90 CG LYS 12 21.964 36.518 11.972 1.00 0.00 ATOM 91 CD LYS 12 22.349 35.913 10.635 1.00 0.00 ATOM 92 CE LYS 12 21.612 36.553 9.482 1.00 0.00 ATOM 93 NZ LYS 12 22.000 35.811 8.299 1.00 0.00 ATOM 94 O LYS 12 20.089 39.459 12.899 1.00 0.00 ATOM 95 C LYS 12 20.602 38.587 13.594 1.00 0.00 ATOM 96 N ASN 13 21.776 38.710 14.189 1.00 0.00 ATOM 97 CA ASN 13 22.522 39.970 14.197 1.00 0.00 ATOM 98 CB ASN 13 22.715 40.492 15.608 1.00 0.00 ATOM 99 CG ASN 13 23.519 41.761 15.681 1.00 0.00 ATOM 100 ND2 ASN 13 24.070 42.015 16.840 1.00 0.00 ATOM 101 OD1 ASN 13 23.698 42.463 14.679 1.00 0.00 ATOM 102 O ASN 13 24.719 39.012 13.873 1.00 0.00 ATOM 103 C ASN 13 23.873 39.816 13.500 1.00 0.00 ATOM 104 N VAL 14 23.916 40.372 12.314 1.00 0.00 ATOM 105 CA VAL 14 25.015 40.321 11.329 1.00 0.00 ATOM 106 CB VAL 14 26.320 40.931 11.894 1.00 0.00 ATOM 107 CG1 VAL 14 27.434 40.948 10.840 1.00 0.00 ATOM 108 CG2 VAL 14 26.125 42.343 12.436 1.00 0.00 ATOM 109 O VAL 14 24.662 38.391 9.898 1.00 0.00 ATOM 110 C VAL 14 25.242 38.860 10.873 1.00 0.00 ATOM 111 N GLN 15 26.052 38.153 11.638 1.00 0.00 ATOM 112 CA GLN 15 26.561 36.828 11.254 1.00 0.00 ATOM 113 CB GLN 15 28.020 36.667 11.688 1.00 0.00 ATOM 114 CG GLN 15 28.981 37.626 11.007 1.00 0.00 ATOM 115 CD GLN 15 30.406 37.468 11.503 1.00 0.00 ATOM 116 OE1 GLN 15 30.675 36.688 12.421 1.00 0.00 ATOM 117 NE2 GLN 15 31.327 38.212 10.902 1.00 0.00 ATOM 118 O GLN 15 25.331 34.785 11.122 1.00 0.00 ATOM 119 C GLN 15 25.746 35.680 11.844 1.00 0.00 ATOM 120 N GLY 16 25.402 35.846 13.119 1.00 0.00 ATOM 121 CA GLY 16 24.624 34.845 13.856 1.00 0.00 ATOM 122 O GLY 16 23.647 36.630 15.126 1.00 0.00 ATOM 123 C GLY 16 23.798 35.419 14.996 1.00 0.00 ATOM 124 N LEU 17 23.326 34.514 15.825 1.00 0.00 ATOM 125 CA LEU 17 22.375 34.840 16.913 1.00 0.00 ATOM 126 CB LEU 17 21.447 33.648 17.181 1.00 0.00 ATOM 127 CG LEU 17 20.669 33.139 15.962 1.00 0.00 ATOM 128 CD1 LEU 17 20.046 31.784 16.268 1.00 0.00 ATOM 129 CD2 LEU 17 19.598 34.152 15.583 1.00 0.00 ATOM 130 O LEU 17 22.554 35.990 18.987 1.00 0.00 ATOM 131 C LEU 17 23.102 35.240 18.195 1.00 0.00 ATOM 132 N GLY 18 24.280 34.632 18.384 1.00 0.00 ATOM 133 CA GLY 18 25.228 34.977 19.461 1.00 0.00 ATOM 134 O GLY 18 25.353 34.185 21.706 1.00 0.00 ATOM 135 C GLY 18 25.384 33.881 20.516 1.00 0.00 ATOM 136 N ILE 19 25.471 32.640 20.075 1.00 0.00 ATOM 137 CA ILE 19 25.639 31.488 20.985 1.00 0.00 ATOM 138 CB ILE 19 24.353 30.657 21.169 1.00 0.00 ATOM 139 CG1 ILE 19 23.690 30.311 19.824 1.00 0.00 ATOM 140 CG2 ILE 19 23.443 31.372 22.159 1.00 0.00 ATOM 141 CD1 ILE 19 22.567 29.263 19.922 1.00 0.00 ATOM 142 O ILE 19 26.881 30.255 19.336 1.00 0.00 ATOM 143 C ILE 19 26.742 30.538 20.511 1.00 0.00 ATOM 144 N THR 20 27.434 29.991 21.490 1.00 0.00 ATOM 145 CA THR 20 28.376 28.883 21.283 1.00 0.00 ATOM 146 CB THR 20 29.761 29.201 21.874 1.00 0.00 ATOM 147 CG2 THR 20 30.712 28.033 21.663 1.00 0.00 ATOM 148 OG1 THR 20 30.298 30.370 21.241 1.00 0.00 ATOM 149 O THR 20 27.242 27.675 23.038 1.00 0.00 ATOM 150 C THR 20 27.785 27.637 21.928 1.00 0.00 ATOM 151 N ILE 21 27.957 26.539 21.208 1.00 0.00 ATOM 152 CA ILE 21 27.343 25.252 21.560 1.00 0.00 ATOM 153 CB ILE 21 26.279 24.856 20.533 1.00 0.00 ATOM 154 CG1 ILE 21 26.864 24.868 19.109 1.00 0.00 ATOM 155 CG2 ILE 21 25.065 25.789 20.712 1.00 0.00 ATOM 156 CD1 ILE 21 25.949 24.263 18.039 1.00 0.00 ATOM 157 O ILE 21 29.308 23.965 20.952 1.00 0.00 ATOM 158 C ILE 21 28.358 24.130 21.720 1.00 0.00 ATOM 159 N ALA 22 28.135 23.359 22.777 1.00 0.00 ATOM 160 CA ALA 22 28.973 22.193 23.071 1.00 0.00 ATOM 161 CB ALA 22 30.011 22.592 24.124 1.00 0.00 ATOM 162 O ALA 22 27.140 21.145 24.227 1.00 0.00 ATOM 163 C ALA 22 28.133 20.991 23.534 1.00 0.00 ATOM 164 N GLY 23 28.717 19.826 23.263 1.00 0.00 ATOM 165 CA GLY 23 28.109 18.532 23.595 1.00 0.00 ATOM 166 O GLY 23 26.320 18.979 22.031 1.00 0.00 ATOM 167 C GLY 23 27.002 18.149 22.615 1.00 0.00 ATOM 168 N TYR 24 26.905 16.835 22.460 1.00 0.00 ATOM 169 CA TYR 24 25.946 16.154 21.575 1.00 0.00 ATOM 170 CB TYR 24 26.317 16.381 20.108 1.00 0.00 ATOM 171 CG TYR 24 27.680 15.845 19.729 1.00 0.00 ATOM 172 CD1 TYR 24 27.835 14.539 19.290 1.00 0.00 ATOM 173 CD2 TYR 24 28.808 16.649 19.812 1.00 0.00 ATOM 174 CE1 TYR 24 29.078 14.044 18.944 1.00 0.00 ATOM 175 CE2 TYR 24 30.055 16.165 19.467 1.00 0.00 ATOM 176 CZ TYR 24 30.186 14.861 19.034 1.00 0.00 ATOM 177 OH TYR 24 31.427 14.375 18.689 1.00 0.00 ATOM 178 O TYR 24 26.624 14.179 22.820 1.00 0.00 ATOM 179 C TYR 24 25.927 14.658 21.918 1.00 0.00 ATOM 180 N ILE 25 24.953 13.970 21.329 1.00 0.00 ATOM 181 CA ILE 25 24.836 12.489 21.439 1.00 0.00 ATOM 182 CB ILE 25 23.572 11.967 20.730 1.00 0.00 ATOM 183 CG1 ILE 25 22.315 12.501 21.421 1.00 0.00 ATOM 184 CG2 ILE 25 23.566 10.447 20.705 1.00 0.00 ATOM 185 CD1 ILE 25 21.036 12.221 20.663 1.00 0.00 ATOM 186 O ILE 25 26.237 12.038 19.610 1.00 0.00 ATOM 187 C ILE 25 26.119 11.931 20.818 1.00 0.00 ATOM 188 N GLY 26 26.916 11.313 21.673 1.00 0.00 ATOM 189 CA GLY 26 28.282 10.833 21.439 1.00 0.00 ATOM 190 O GLY 26 29.073 11.636 23.517 1.00 0.00 ATOM 191 C GLY 26 29.210 11.693 22.301 1.00 0.00 ATOM 192 N ASP 27 29.845 12.698 21.719 1.00 0.00 ATOM 193 CA ASP 27 30.744 13.553 22.523 1.00 0.00 ATOM 194 CB ASP 27 31.798 14.221 21.634 1.00 0.00 ATOM 195 CG ASP 27 32.968 14.877 22.359 1.00 0.00 ATOM 196 OD1 ASP 27 33.211 14.534 23.536 1.00 0.00 ATOM 197 OD2 ASP 27 33.626 15.728 21.718 1.00 0.00 ATOM 198 O ASP 27 29.296 15.489 22.908 1.00 0.00 ATOM 199 C ASP 27 29.930 14.535 23.372 1.00 0.00 ATOM 200 N LYS 28 29.840 14.157 24.646 1.00 0.00 ATOM 201 CA LYS 28 28.846 14.756 25.552 1.00 0.00 ATOM 202 CB LYS 28 27.993 13.668 26.206 1.00 0.00 ATOM 203 CG LYS 28 28.778 12.685 27.065 1.00 0.00 ATOM 204 CD LYS 28 27.887 11.561 27.573 1.00 0.00 ATOM 205 CE LYS 28 28.686 10.535 28.363 1.00 0.00 ATOM 206 NZ LYS 28 27.835 9.408 28.831 1.00 0.00 ATOM 207 O LYS 28 30.328 15.339 27.424 1.00 0.00 ATOM 208 C LYS 28 29.392 15.643 26.681 1.00 0.00 ATOM 209 N LYS 29 28.810 16.828 26.687 1.00 0.00 ATOM 210 CA LYS 29 29.067 17.792 27.768 1.00 0.00 ATOM 211 CB LYS 29 29.482 19.146 27.191 1.00 0.00 ATOM 212 CG LYS 29 30.702 19.095 26.279 1.00 0.00 ATOM 213 CD LYS 29 31.949 18.681 27.047 1.00 0.00 ATOM 214 CE LYS 29 33.179 18.692 26.152 1.00 0.00 ATOM 215 NZ LYS 29 34.374 18.138 26.843 1.00 0.00 ATOM 216 O LYS 29 26.702 17.726 27.991 1.00 0.00 ATOM 217 C LYS 29 27.775 17.862 28.579 1.00 0.00 ATOM 218 N LEU 30 27.948 17.968 29.896 1.00 0.00 ATOM 219 CA LEU 30 26.855 17.783 30.885 1.00 0.00 ATOM 220 CB LEU 30 25.555 18.515 30.515 1.00 0.00 ATOM 221 CG LEU 30 25.488 20.047 30.412 1.00 0.00 ATOM 222 CD1 LEU 30 24.649 20.538 31.584 1.00 0.00 ATOM 223 CD2 LEU 30 26.810 20.824 30.358 1.00 0.00 ATOM 224 O LEU 30 26.896 15.461 30.179 1.00 0.00 ATOM 225 C LEU 30 26.480 16.290 31.005 1.00 0.00 ATOM 226 N GLU 31 25.752 15.981 32.064 1.00 0.00 ATOM 227 CA GLU 31 25.277 14.614 32.342 1.00 0.00 ATOM 228 CB GLU 31 24.587 14.553 33.706 1.00 0.00 ATOM 229 CG GLU 31 25.527 14.700 34.894 1.00 0.00 ATOM 230 CD GLU 31 24.766 14.765 36.189 1.00 0.00 ATOM 231 OE1 GLU 31 23.559 14.773 36.146 1.00 0.00 ATOM 232 OE2 GLU 31 25.385 14.694 37.223 1.00 0.00 ATOM 233 O GLU 31 24.502 12.913 30.869 1.00 0.00 ATOM 234 C GLU 31 24.311 14.060 31.275 1.00 0.00 ATOM 235 N PRO 32 23.244 14.792 30.883 1.00 0.00 ATOM 236 CA PRO 32 22.413 14.331 29.770 1.00 0.00 ATOM 237 CB PRO 32 21.108 15.135 29.828 1.00 0.00 ATOM 238 CG PRO 32 21.419 16.350 30.706 1.00 0.00 ATOM 239 CD PRO 32 22.661 15.994 31.517 1.00 0.00 ATOM 240 O PRO 32 24.130 15.233 28.321 1.00 0.00 ATOM 241 C PRO 32 23.163 14.495 28.445 1.00 0.00 ATOM 242 N SER 33 22.781 13.630 27.525 1.00 0.00 ATOM 243 CA SER 33 23.349 13.669 26.169 1.00 0.00 ATOM 244 CB SER 33 23.407 12.271 25.586 1.00 0.00 ATOM 245 OG SER 33 24.288 11.442 26.292 1.00 0.00 ATOM 246 O SER 33 21.330 14.360 25.112 1.00 0.00 ATOM 247 C SER 33 22.526 14.595 25.289 1.00 0.00 ATOM 248 N GLY 34 23.210 15.632 24.816 1.00 0.00 ATOM 249 CA GLY 34 22.579 16.635 23.959 1.00 0.00 ATOM 250 O GLY 34 24.602 17.915 24.147 1.00 0.00 ATOM 251 C GLY 34 23.469 17.826 23.662 1.00 0.00 ATOM 252 N ILE 35 22.896 18.683 22.844 1.00 0.00 ATOM 253 CA ILE 35 23.543 19.944 22.462 1.00 0.00 ATOM 254 CB ILE 35 23.111 20.398 21.056 1.00 0.00 ATOM 255 CG1 ILE 35 23.669 19.447 19.994 1.00 0.00 ATOM 256 CG2 ILE 35 23.568 21.824 20.793 1.00 0.00 ATOM 257 CD1 ILE 35 22.984 18.100 19.958 1.00 0.00 ATOM 258 O ILE 35 22.054 21.466 23.576 1.00 0.00 ATOM 259 C ILE 35 23.199 21.020 23.491 1.00 0.00 ATOM 260 N PHE 36 24.240 21.448 24.189 1.00 0.00 ATOM 261 CA PHE 36 24.103 22.455 25.256 1.00 0.00 ATOM 262 CB PHE 36 24.820 22.003 26.530 1.00 0.00 ATOM 263 CG PHE 36 24.173 20.760 27.132 1.00 0.00 ATOM 264 CD1 PHE 36 23.096 20.909 27.982 1.00 0.00 ATOM 265 CD2 PHE 36 24.580 19.492 26.747 1.00 0.00 ATOM 266 CE1 PHE 36 22.428 19.794 28.458 1.00 0.00 ATOM 267 CE2 PHE 36 23.906 18.368 27.195 1.00 0.00 ATOM 268 CZ PHE 36 22.822 18.522 28.056 1.00 0.00 ATOM 269 O PHE 36 25.780 23.892 24.307 1.00 0.00 ATOM 270 C PHE 36 24.672 23.806 24.857 1.00 0.00 ATOM 271 N VAL 37 23.959 24.848 25.269 1.00 0.00 ATOM 272 CA VAL 37 24.447 26.246 25.139 1.00 0.00 ATOM 273 CB VAL 37 23.298 27.259 25.300 1.00 0.00 ATOM 274 CG1 VAL 37 23.789 28.709 25.195 1.00 0.00 ATOM 275 CG2 VAL 37 22.258 27.031 24.211 1.00 0.00 ATOM 276 O VAL 37 25.397 26.177 27.367 1.00 0.00 ATOM 277 C VAL 37 25.560 26.456 26.178 1.00 0.00 ATOM 278 N LYS 38 26.656 27.030 25.688 1.00 0.00 ATOM 279 CA LYS 38 27.922 27.163 26.434 1.00 0.00 ATOM 280 CB LYS 38 29.073 26.530 25.651 1.00 0.00 ATOM 281 CG LYS 38 30.415 26.558 26.372 1.00 0.00 ATOM 282 CD LYS 38 31.510 25.926 25.528 1.00 0.00 ATOM 283 CE LYS 38 32.846 25.932 26.257 1.00 0.00 ATOM 284 NZ LYS 38 33.926 25.306 25.446 1.00 0.00 ATOM 285 O LYS 38 28.909 28.871 27.778 1.00 0.00 ATOM 286 C LYS 38 28.270 28.608 26.754 1.00 0.00 ATOM 287 N SER 39 27.983 29.491 25.798 1.00 0.00 ATOM 288 CA SER 39 28.320 30.918 25.891 1.00 0.00 ATOM 289 CB SER 39 29.789 31.129 25.580 1.00 0.00 ATOM 290 OG SER 39 30.144 32.484 25.610 1.00 0.00 ATOM 291 O SER 39 27.116 31.359 23.842 1.00 0.00 ATOM 292 C SER 39 27.453 31.762 24.950 1.00 0.00 ATOM 293 N ILE 40 27.032 32.893 25.513 1.00 0.00 ATOM 294 CA ILE 40 26.252 33.898 24.779 1.00 0.00 ATOM 295 CB ILE 40 25.047 34.390 25.603 1.00 0.00 ATOM 296 CG1 ILE 40 24.182 33.205 26.043 1.00 0.00 ATOM 297 CG2 ILE 40 24.224 35.384 24.799 1.00 0.00 ATOM 298 CD1 ILE 40 23.238 33.528 27.177 1.00 0.00 ATOM 299 O ILE 40 27.695 35.806 25.271 1.00 0.00 ATOM 300 C ILE 40 27.182 35.064 24.430 1.00 0.00 ATOM 301 N THR 41 27.435 35.130 23.136 1.00 0.00 ATOM 302 CA THR 41 28.221 36.205 22.512 1.00 0.00 ATOM 303 CB THR 41 28.355 35.951 21.006 1.00 0.00 ATOM 304 CG2 THR 41 29.199 37.016 20.289 1.00 0.00 ATOM 305 OG1 THR 41 28.956 34.670 20.805 1.00 0.00 ATOM 306 O THR 41 26.330 37.666 22.950 1.00 0.00 ATOM 307 C THR 41 27.543 37.550 22.825 1.00 0.00 ATOM 308 N LYS 42 28.418 38.499 23.119 1.00 0.00 ATOM 309 CA LYS 42 28.032 39.893 23.391 1.00 0.00 ATOM 310 CB LYS 42 29.229 40.697 23.856 1.00 0.00 ATOM 311 CG LYS 42 29.712 40.251 25.227 1.00 0.00 ATOM 312 CD LYS 42 30.870 41.117 25.700 1.00 0.00 ATOM 313 CE LYS 42 31.339 40.563 27.035 1.00 0.00 ATOM 314 NZ LYS 42 32.402 41.411 27.511 1.00 0.00 ATOM 315 O LYS 42 27.858 40.192 21.014 1.00 0.00 ATOM 316 C LYS 42 27.458 40.544 22.129 1.00 0.00 ATOM 317 N SER 43 26.521 41.452 22.350 1.00 0.00 ATOM 318 CA SER 43 25.812 42.224 21.307 1.00 0.00 ATOM 319 CB SER 43 26.756 43.206 20.610 1.00 0.00 ATOM 320 OG SER 43 27.298 44.163 21.522 1.00 0.00 ATOM 321 O SER 43 25.501 41.206 19.127 1.00 0.00 ATOM 322 C SER 43 25.129 41.294 20.294 1.00 0.00 ATOM 323 N SER 44 24.067 40.642 20.761 1.00 0.00 ATOM 324 CA SER 44 23.425 39.573 19.970 1.00 0.00 ATOM 325 CB SER 44 24.099 38.243 20.247 1.00 0.00 ATOM 326 OG SER 44 23.753 37.729 21.503 1.00 0.00 ATOM 327 O SER 44 21.393 39.882 21.226 1.00 0.00 ATOM 328 C SER 44 21.919 39.423 20.220 1.00 0.00 ATOM 329 N ALA 45 21.277 38.709 19.287 1.00 0.00 ATOM 330 CA ALA 45 19.828 38.446 19.340 1.00 0.00 ATOM 331 CB ALA 45 19.412 37.575 18.159 1.00 0.00 ATOM 332 O ALA 45 18.519 37.953 21.302 1.00 0.00 ATOM 333 C ALA 45 19.485 37.662 20.607 1.00 0.00 ATOM 334 N VAL 46 20.377 36.718 20.911 1.00 0.00 ATOM 335 CA VAL 46 20.276 35.891 22.126 1.00 0.00 ATOM 336 CB VAL 46 21.354 34.791 22.152 1.00 0.00 ATOM 337 CG1 VAL 46 21.356 34.078 23.496 1.00 0.00 ATOM 338 CG2 VAL 46 21.129 33.797 21.024 1.00 0.00 ATOM 339 O VAL 46 19.576 36.629 24.282 1.00 0.00 ATOM 340 C VAL 46 20.404 36.766 23.380 1.00 0.00 ATOM 341 N GLU 47 21.385 37.669 23.358 1.00 0.00 ATOM 342 CA GLU 47 21.593 38.622 24.475 1.00 0.00 ATOM 343 CB GLU 47 22.810 39.500 24.159 1.00 0.00 ATOM 344 CG GLU 47 23.151 40.419 25.326 1.00 0.00 ATOM 345 CD GLU 47 24.389 41.275 25.046 1.00 0.00 ATOM 346 OE1 GLU 47 24.364 41.971 24.008 1.00 0.00 ATOM 347 OE2 GLU 47 25.280 41.303 25.910 1.00 0.00 ATOM 348 O GLU 47 19.867 39.617 25.814 1.00 0.00 ATOM 349 C GLU 47 20.339 39.486 24.685 1.00 0.00 ATOM 350 N HIS 48 19.755 39.937 23.578 1.00 0.00 ATOM 351 CA HIS 48 18.560 40.800 23.606 1.00 0.00 ATOM 352 CB HIS 48 18.224 41.240 22.188 1.00 0.00 ATOM 353 CG HIS 48 19.169 42.252 21.545 1.00 0.00 ATOM 354 CD2 HIS 48 20.168 42.913 22.128 1.00 0.00 ATOM 355 ND1 HIS 48 19.175 42.525 20.248 1.00 0.00 ATOM 356 CE1 HIS 48 20.192 43.364 20.037 1.00 0.00 ATOM 357 NE2 HIS 48 20.801 43.604 21.192 1.00 0.00 ATOM 358 O HIS 48 16.624 40.655 25.009 1.00 0.00 ATOM 359 C HIS 48 17.336 40.086 24.189 1.00 0.00 ATOM 360 N ASP 49 17.209 38.820 23.798 1.00 0.00 ATOM 361 CA ASP 49 16.129 37.936 24.240 1.00 0.00 ATOM 362 CB ASP 49 16.058 36.651 23.415 1.00 0.00 ATOM 363 CG ASP 49 14.940 35.702 23.897 1.00 0.00 ATOM 364 OD1 ASP 49 14.255 36.039 24.888 1.00 0.00 ATOM 365 OD2 ASP 49 14.836 34.588 23.375 1.00 0.00 ATOM 366 O ASP 49 15.503 38.254 26.482 1.00 0.00 ATOM 367 C ASP 49 16.271 37.661 25.735 1.00 0.00 ATOM 368 N GLY 50 17.117 36.696 26.109 1.00 0.00 ATOM 369 CA GLY 50 17.324 36.289 27.508 1.00 0.00 ATOM 370 O GLY 50 17.169 34.346 28.942 1.00 0.00 ATOM 371 C GLY 50 16.858 34.862 27.858 1.00 0.00 ATOM 372 N ARG 51 16.086 34.248 26.969 1.00 0.00 ATOM 373 CA ARG 51 15.550 32.881 27.162 1.00 0.00 ATOM 374 CB ARG 51 14.472 32.538 26.145 1.00 0.00 ATOM 375 CG ARG 51 13.155 33.273 26.336 1.00 0.00 ATOM 376 CD ARG 51 12.134 32.980 25.297 1.00 0.00 ATOM 377 NE ARG 51 10.879 33.695 25.467 1.00 0.00 ATOM 378 CZ ARG 51 9.842 33.634 24.611 1.00 0.00 ATOM 379 NH1 ARG 51 9.917 32.927 23.505 1.00 0.00 ATOM 380 NH2 ARG 51 8.753 34.326 24.898 1.00 0.00 ATOM 381 O ARG 51 16.605 30.893 27.997 1.00 0.00 ATOM 382 C ARG 51 16.624 31.791 27.171 1.00 0.00 ATOM 383 N ILE 52 17.573 31.933 26.245 1.00 0.00 ATOM 384 CA ILE 52 18.679 30.973 26.063 1.00 0.00 ATOM 385 CB ILE 52 19.223 30.995 24.621 1.00 0.00 ATOM 386 CG1 ILE 52 18.106 30.525 23.694 1.00 0.00 ATOM 387 CG2 ILE 52 20.482 30.119 24.468 1.00 0.00 ATOM 388 CD1 ILE 52 18.513 30.701 22.236 1.00 0.00 ATOM 389 O ILE 52 20.476 32.319 26.895 1.00 0.00 ATOM 390 C ILE 52 19.795 31.305 27.027 1.00 0.00 ATOM 391 N GLN 53 20.093 30.303 27.839 1.00 0.00 ATOM 392 CA GLN 53 21.111 30.450 28.874 1.00 0.00 ATOM 393 CB GLN 53 20.460 30.547 30.257 1.00 0.00 ATOM 394 CG GLN 53 19.556 31.755 30.436 1.00 0.00 ATOM 395 CD GLN 53 18.936 31.813 31.819 1.00 0.00 ATOM 396 OE1 GLN 53 19.053 30.872 32.608 1.00 0.00 ATOM 397 NE2 GLN 53 18.266 32.920 32.120 1.00 0.00 ATOM 398 O GLN 53 21.985 28.290 28.181 1.00 0.00 ATOM 399 C GLN 53 22.119 29.292 28.876 1.00 0.00 ATOM 400 N ILE 54 23.250 29.589 29.516 1.00 0.00 ATOM 401 CA ILE 54 24.323 28.588 29.709 1.00 0.00 ATOM 402 CB ILE 54 25.476 29.153 30.558 1.00 0.00 ATOM 403 CG1 ILE 54 26.182 30.289 29.814 1.00 0.00 ATOM 404 CG2 ILE 54 26.463 28.052 30.914 1.00 0.00 ATOM 405 CD1 ILE 54 27.204 31.025 30.650 1.00 0.00 ATOM 406 O ILE 54 23.108 27.455 31.432 1.00 0.00 ATOM 407 C ILE 54 23.728 27.360 30.370 1.00 0.00 ATOM 408 N GLY 55 24.051 26.242 29.746 1.00 0.00 ATOM 409 CA GLY 55 23.712 24.923 30.294 1.00 0.00 ATOM 410 O GLY 55 22.099 23.219 29.936 1.00 0.00 ATOM 411 C GLY 55 22.391 24.390 29.727 1.00 0.00 ATOM 412 N ASP 56 21.589 25.253 29.122 1.00 0.00 ATOM 413 CA ASP 56 20.332 24.835 28.483 1.00 0.00 ATOM 414 CB ASP 56 19.495 26.056 28.097 1.00 0.00 ATOM 415 CG ASP 56 18.855 26.777 29.276 1.00 0.00 ATOM 416 OD1 ASP 56 18.882 26.244 30.359 1.00 0.00 ATOM 417 OD2 ASP 56 18.486 27.917 29.118 1.00 0.00 ATOM 418 O ASP 56 21.760 23.916 26.767 1.00 0.00 ATOM 419 C ASP 56 20.620 23.972 27.253 1.00 0.00 ATOM 420 N GLN 57 19.630 23.192 26.848 1.00 0.00 ATOM 421 CA GLN 57 19.800 22.315 25.677 1.00 0.00 ATOM 422 CB GLN 57 19.423 20.873 26.029 1.00 0.00 ATOM 423 CG GLN 57 19.483 19.911 24.855 1.00 0.00 ATOM 424 CD GLN 57 19.205 18.478 25.268 1.00 0.00 ATOM 425 OE1 GLN 57 18.810 18.210 26.406 1.00 0.00 ATOM 426 NE2 GLN 57 19.415 17.545 24.344 1.00 0.00 ATOM 427 O GLN 57 17.805 23.245 24.695 1.00 0.00 ATOM 428 C GLN 57 18.943 22.819 24.518 1.00 0.00 ATOM 429 N ILE 58 19.469 22.643 23.319 1.00 0.00 ATOM 430 CA ILE 58 18.747 22.991 22.081 1.00 0.00 ATOM 431 CB ILE 58 19.592 23.900 21.170 1.00 0.00 ATOM 432 CG1 ILE 58 20.017 25.162 21.923 1.00 0.00 ATOM 433 CG2 ILE 58 18.817 24.262 19.912 1.00 0.00 ATOM 434 CD1 ILE 58 18.859 26.001 22.413 1.00 0.00 ATOM 435 O ILE 58 19.208 20.792 21.178 1.00 0.00 ATOM 436 C ILE 58 18.388 21.683 21.371 1.00 0.00 ATOM 437 N ILE 59 17.088 21.582 21.137 1.00 0.00 ATOM 438 CA ILE 59 16.464 20.444 20.430 1.00 0.00 ATOM 439 CB ILE 59 15.005 20.238 20.895 1.00 0.00 ATOM 440 CG1 ILE 59 14.987 19.925 22.401 1.00 0.00 ATOM 441 CG2 ILE 59 14.258 19.186 20.054 1.00 0.00 ATOM 442 CD1 ILE 59 13.598 19.869 23.037 1.00 0.00 ATOM 443 O ILE 59 16.945 19.687 18.194 1.00 0.00 ATOM 444 C ILE 59 16.577 20.619 18.911 1.00 0.00 ATOM 445 N ALA 60 15.992 21.725 18.439 1.00 0.00 ATOM 446 CA ALA 60 15.934 22.022 17.007 1.00 0.00 ATOM 447 CB ALA 60 14.509 21.789 16.540 1.00 0.00 ATOM 448 O ALA 60 16.026 24.390 17.393 1.00 0.00 ATOM 449 C ALA 60 16.341 23.451 16.666 1.00 0.00 ATOM 450 N VAL 61 17.074 23.548 15.560 1.00 0.00 ATOM 451 CA VAL 61 17.518 24.834 14.994 1.00 0.00 ATOM 452 CB VAL 61 19.035 24.840 14.725 1.00 0.00 ATOM 453 CG1 VAL 61 19.470 26.182 14.155 1.00 0.00 ATOM 454 CG2 VAL 61 19.803 24.531 16.001 1.00 0.00 ATOM 455 O VAL 61 17.031 24.488 12.670 1.00 0.00 ATOM 456 C VAL 61 16.739 25.075 13.706 1.00 0.00 ATOM 457 N ASP 62 15.625 25.773 13.903 1.00 0.00 ATOM 458 CA ASP 62 14.666 26.158 12.847 1.00 0.00 ATOM 459 CB ASP 62 15.281 27.213 11.923 1.00 0.00 ATOM 460 CG ASP 62 14.278 27.920 11.021 1.00 0.00 ATOM 461 OD1 ASP 62 13.101 27.710 11.196 1.00 0.00 ATOM 462 OD2 ASP 62 14.683 28.779 10.276 1.00 0.00 ATOM 463 O ASP 62 14.636 24.704 10.881 1.00 0.00 ATOM 464 C ASP 62 14.190 24.969 12.002 1.00 0.00 ATOM 465 N GLY 63 13.469 24.123 12.717 1.00 0.00 ATOM 466 CA GLY 63 12.876 22.899 12.142 1.00 0.00 ATOM 467 O GLY 63 13.390 20.552 12.225 1.00 0.00 ATOM 468 C GLY 63 13.830 21.692 12.106 1.00 0.00 ATOM 469 N THR 64 15.132 21.968 12.002 1.00 0.00 ATOM 470 CA THR 64 16.159 20.918 11.984 1.00 0.00 ATOM 471 CB THR 64 17.456 21.407 11.314 1.00 0.00 ATOM 472 CG2 THR 64 18.496 20.298 11.290 1.00 0.00 ATOM 473 OG1 THR 64 17.175 21.823 9.971 1.00 0.00 ATOM 474 O THR 64 17.181 21.101 14.165 1.00 0.00 ATOM 475 C THR 64 16.460 20.453 13.407 1.00 0.00 ATOM 476 N ASN 65 15.922 19.282 13.694 1.00 0.00 ATOM 477 CA ASN 65 16.266 18.562 14.938 1.00 0.00 ATOM 478 CB ASN 65 15.421 17.316 15.105 1.00 0.00 ATOM 479 CG ASN 65 13.993 17.700 15.405 1.00 0.00 ATOM 480 ND2 ASN 65 13.191 16.760 15.105 1.00 0.00 ATOM 481 OD1 ASN 65 13.602 18.719 15.968 1.00 0.00 ATOM 482 O ASN 65 18.222 17.536 14.017 1.00 0.00 ATOM 483 C ASN 65 17.726 18.133 14.970 1.00 0.00 ATOM 484 N LEU 66 18.279 18.216 16.168 1.00 0.00 ATOM 485 CA LEU 66 19.718 17.954 16.351 1.00 0.00 ATOM 486 CB LEU 66 20.357 19.066 17.193 1.00 0.00 ATOM 487 CG LEU 66 20.277 20.473 16.585 1.00 0.00 ATOM 488 CD1 LEU 66 21.009 21.467 17.475 1.00 0.00 ATOM 489 CD2 LEU 66 20.878 20.456 15.186 1.00 0.00 ATOM 490 O LEU 66 21.258 16.315 17.243 1.00 0.00 ATOM 491 C LEU 66 20.084 16.612 16.998 1.00 0.00 ATOM 492 N GLN 67 19.083 15.769 17.175 1.00 0.00 ATOM 493 CA GLN 67 19.293 14.445 17.781 1.00 0.00 ATOM 494 CB GLN 67 17.951 13.757 18.046 1.00 0.00 ATOM 495 CG GLN 67 18.066 12.419 18.755 1.00 0.00 ATOM 496 CD GLN 67 16.712 11.821 19.086 1.00 0.00 ATOM 497 OE1 GLN 67 15.669 12.386 18.748 1.00 0.00 ATOM 498 NE2 GLN 67 16.721 10.673 19.754 1.00 0.00 ATOM 499 O GLN 67 19.772 13.145 15.794 1.00 0.00 ATOM 500 C GLN 67 20.160 13.548 16.893 1.00 0.00 ATOM 501 N GLY 68 21.296 13.218 17.468 1.00 0.00 ATOM 502 CA GLY 68 22.325 12.382 16.807 1.00 0.00 ATOM 503 O GLY 68 24.538 12.647 15.955 1.00 0.00 ATOM 504 C GLY 68 23.462 13.201 16.183 1.00 0.00 ATOM 505 N PHE 69 23.232 14.496 15.956 1.00 0.00 ATOM 506 CA PHE 69 24.240 15.357 15.310 1.00 0.00 ATOM 507 CB PHE 69 23.643 16.728 14.985 1.00 0.00 ATOM 508 CG PHE 69 22.644 16.703 13.864 1.00 0.00 ATOM 509 CD1 PHE 69 22.068 15.509 13.455 1.00 0.00 ATOM 510 CD2 PHE 69 22.279 17.872 13.214 1.00 0.00 ATOM 511 CE1 PHE 69 21.149 15.487 12.423 1.00 0.00 ATOM 512 CE2 PHE 69 21.359 17.852 12.184 1.00 0.00 ATOM 513 CZ PHE 69 20.795 16.657 11.788 1.00 0.00 ATOM 514 O PHE 69 25.436 15.549 17.380 1.00 0.00 ATOM 515 C PHE 69 25.489 15.542 16.159 1.00 0.00 ATOM 516 N THR 70 26.607 15.670 15.464 1.00 0.00 ATOM 517 CA THR 70 27.890 16.010 16.103 1.00 0.00 ATOM 518 CB THR 70 29.096 15.627 15.255 1.00 0.00 ATOM 519 CG2 THR 70 29.084 14.118 15.011 1.00 0.00 ATOM 520 OG1 THR 70 29.090 16.414 14.063 1.00 0.00 ATOM 521 O THR 70 27.158 18.292 15.934 1.00 0.00 ATOM 522 C THR 70 27.949 17.499 16.431 1.00 0.00 ATOM 523 N ASN 71 28.975 17.859 17.198 1.00 0.00 ATOM 524 CA ASN 71 29.217 19.267 17.551 1.00 0.00 ATOM 525 CB ASN 71 30.372 19.404 18.526 1.00 0.00 ATOM 526 CG ASN 71 30.664 20.824 18.923 1.00 0.00 ATOM 527 ND2 ASN 71 29.845 21.345 19.801 1.00 0.00 ATOM 528 OD1 ASN 71 31.662 21.417 18.496 1.00 0.00 ATOM 529 O ASN 71 28.870 21.190 16.154 1.00 0.00 ATOM 530 C ASN 71 29.476 20.128 16.317 1.00 0.00 ATOM 531 N GLN 72 30.237 19.557 15.391 1.00 0.00 ATOM 532 CA GLN 72 30.491 20.214 14.098 1.00 0.00 ATOM 533 CB GLN 72 31.476 19.392 13.262 1.00 0.00 ATOM 534 CG GLN 72 31.830 20.018 11.924 1.00 0.00 ATOM 535 CD GLN 72 32.827 19.184 11.142 1.00 0.00 ATOM 536 OE1 GLN 72 33.200 18.084 11.560 1.00 0.00 ATOM 537 NE2 GLN 72 33.267 19.705 10.003 1.00 0.00 ATOM 538 O GLN 72 28.972 21.539 12.859 1.00 0.00 ATOM 539 C GLN 72 29.223 20.428 13.299 1.00 0.00 ATOM 540 N GLN 73 28.442 19.358 13.211 1.00 0.00 ATOM 541 CA GLN 73 27.185 19.390 12.450 1.00 0.00 ATOM 542 CB GLN 73 26.557 17.995 12.393 1.00 0.00 ATOM 543 CG GLN 73 25.321 17.903 11.516 1.00 0.00 ATOM 544 CD GLN 73 25.621 18.204 10.060 1.00 0.00 ATOM 545 OE1 GLN 73 26.601 17.706 9.498 1.00 0.00 ATOM 546 NE2 GLN 73 24.780 19.024 9.440 1.00 0.00 ATOM 547 O GLN 73 25.608 21.183 12.339 1.00 0.00 ATOM 548 C GLN 73 26.187 20.373 13.055 1.00 0.00 ATOM 549 N ALA 74 26.179 20.436 14.387 1.00 0.00 ATOM 550 CA ALA 74 25.334 21.375 15.138 1.00 0.00 ATOM 551 CB ALA 74 25.473 21.049 16.609 1.00 0.00 ATOM 552 O ALA 74 24.896 23.695 14.632 1.00 0.00 ATOM 553 C ALA 74 25.735 22.834 14.875 1.00 0.00 ATOM 554 N VAL 75 27.045 23.050 14.843 1.00 0.00 ATOM 555 CA VAL 75 27.626 24.342 14.464 1.00 0.00 ATOM 556 CB VAL 75 29.160 24.334 14.598 1.00 0.00 ATOM 557 CG1 VAL 75 29.753 25.607 14.015 1.00 0.00 ATOM 558 CG2 VAL 75 29.566 24.177 16.056 1.00 0.00 ATOM 559 O VAL 75 26.862 25.844 12.752 1.00 0.00 ATOM 560 C VAL 75 27.240 24.703 13.017 1.00 0.00 ATOM 561 N GLU 76 27.395 23.744 12.114 1.00 0.00 ATOM 562 CA GLU 76 27.088 23.917 10.685 1.00 0.00 ATOM 563 CB GLU 76 27.444 22.650 9.903 1.00 0.00 ATOM 564 CG GLU 76 28.939 22.399 9.758 1.00 0.00 ATOM 565 CD GLU 76 29.619 23.544 9.059 1.00 0.00 ATOM 566 OE1 GLU 76 29.177 23.914 7.998 1.00 0.00 ATOM 567 OE2 GLU 76 30.510 24.122 9.637 1.00 0.00 ATOM 568 O GLU 76 25.307 25.251 9.803 1.00 0.00 ATOM 569 C GLU 76 25.611 24.268 10.468 1.00 0.00 ATOM 570 N VAL 77 24.725 23.603 11.228 1.00 0.00 ATOM 571 CA VAL 77 23.274 23.874 11.184 1.00 0.00 ATOM 572 CB VAL 77 22.485 22.866 12.040 1.00 0.00 ATOM 573 CG1 VAL 77 21.023 23.280 12.136 1.00 0.00 ATOM 574 CG2 VAL 77 22.603 21.465 11.458 1.00 0.00 ATOM 575 O VAL 77 22.233 26.059 11.063 1.00 0.00 ATOM 576 C VAL 77 22.993 25.301 11.673 1.00 0.00 ATOM 577 N LEU 78 23.594 25.620 12.803 1.00 0.00 ATOM 578 CA LEU 78 23.442 26.959 13.394 1.00 0.00 ATOM 579 CB LEU 78 24.197 26.939 14.718 1.00 0.00 ATOM 580 CG LEU 78 24.093 28.218 15.545 1.00 0.00 ATOM 581 CD1 LEU 78 22.650 28.607 15.879 1.00 0.00 ATOM 582 CD2 LEU 78 24.853 27.887 16.814 1.00 0.00 ATOM 583 O LEU 78 23.346 29.119 12.330 1.00 0.00 ATOM 584 C LEU 78 23.957 28.061 12.447 1.00 0.00 ATOM 585 N ARG 79 25.041 27.748 11.737 1.00 0.00 ATOM 586 CA ARG 79 25.627 28.629 10.713 1.00 0.00 ATOM 587 CB ARG 79 27.008 28.162 10.277 1.00 0.00 ATOM 588 CG ARG 79 28.103 28.344 11.315 1.00 0.00 ATOM 589 CD ARG 79 29.429 27.817 10.905 1.00 0.00 ATOM 590 NE ARG 79 30.476 27.979 11.901 1.00 0.00 ATOM 591 CZ ARG 79 31.729 27.500 11.779 1.00 0.00 ATOM 592 NH1 ARG 79 32.087 26.796 10.728 1.00 0.00 ATOM 593 NH2 ARG 79 32.586 27.734 12.758 1.00 0.00 ATOM 594 O ARG 79 24.629 29.982 9.000 1.00 0.00 ATOM 595 C ARG 79 24.769 28.857 9.477 1.00 0.00 ATOM 596 N HIS 80 24.102 27.775 9.082 1.00 0.00 ATOM 597 CA HIS 80 23.267 27.730 7.870 1.00 0.00 ATOM 598 CB HIS 80 22.889 26.285 7.527 1.00 0.00 ATOM 599 CG HIS 80 24.037 25.465 7.027 1.00 0.00 ATOM 600 CD2 HIS 80 25.272 25.824 6.603 1.00 0.00 ATOM 601 ND1 HIS 80 23.980 24.091 6.921 1.00 0.00 ATOM 602 CE1 HIS 80 25.131 23.641 6.453 1.00 0.00 ATOM 603 NE2 HIS 80 25.931 24.672 6.253 1.00 0.00 ATOM 604 O HIS 80 21.467 28.968 6.896 1.00 0.00 ATOM 605 C HIS 80 21.975 28.545 7.933 1.00 0.00 ATOM 606 N THR 81 21.443 28.689 9.132 1.00 0.00 ATOM 607 CA THR 81 20.134 29.338 9.319 1.00 0.00 ATOM 608 CB THR 81 19.657 29.237 10.781 1.00 0.00 ATOM 609 CG2 THR 81 19.296 27.801 11.125 1.00 0.00 ATOM 610 OG1 THR 81 20.697 29.689 11.658 1.00 0.00 ATOM 611 O THR 81 21.112 31.537 9.166 1.00 0.00 ATOM 612 C THR 81 20.144 30.823 8.917 1.00 0.00 ATOM 613 N GLY 82 18.966 31.293 8.528 1.00 0.00 ATOM 614 CA GLY 82 18.722 32.667 8.072 1.00 0.00 ATOM 615 O GLY 82 19.230 33.584 10.261 1.00 0.00 ATOM 616 C GLY 82 18.541 33.643 9.244 1.00 0.00 ATOM 617 N GLN 83 17.750 34.668 8.967 1.00 0.00 ATOM 618 CA GLN 83 17.506 35.762 9.939 1.00 0.00 ATOM 619 CB GLN 83 16.813 36.943 9.253 1.00 0.00 ATOM 620 CG GLN 83 17.694 37.699 8.273 1.00 0.00 ATOM 621 CD GLN 83 16.921 38.734 7.479 1.00 0.00 ATOM 622 OE1 GLN 83 15.728 38.948 7.707 1.00 0.00 ATOM 623 NE2 GLN 83 17.599 39.383 6.538 1.00 0.00 ATOM 624 O GLN 83 17.126 35.387 12.265 1.00 0.00 ATOM 625 C GLN 83 16.653 35.307 11.136 1.00 0.00 ATOM 626 N THR 84 15.430 34.894 10.843 1.00 0.00 ATOM 627 CA THR 84 14.461 34.478 11.866 1.00 0.00 ATOM 628 CB THR 84 13.014 34.764 11.424 1.00 0.00 ATOM 629 CG2 THR 84 12.031 34.325 12.498 1.00 0.00 ATOM 630 OG1 THR 84 12.854 36.167 11.180 1.00 0.00 ATOM 631 O THR 84 14.674 32.188 11.170 1.00 0.00 ATOM 632 C THR 84 14.686 32.985 12.109 1.00 0.00 ATOM 633 N VAL 85 15.257 32.751 13.273 1.00 0.00 ATOM 634 CA VAL 85 15.676 31.404 13.697 1.00 0.00 ATOM 635 CB VAL 85 17.198 31.331 13.924 1.00 0.00 ATOM 636 CG1 VAL 85 17.619 29.907 14.253 1.00 0.00 ATOM 637 CG2 VAL 85 17.944 31.836 12.698 1.00 0.00 ATOM 638 O VAL 85 15.055 31.710 15.997 1.00 0.00 ATOM 639 C VAL 85 14.932 31.037 14.972 1.00 0.00 ATOM 640 N LEU 86 14.395 29.832 14.906 1.00 0.00 ATOM 641 CA LEU 86 13.586 29.292 16.006 1.00 0.00 ATOM 642 CB LEU 86 12.236 28.771 15.516 1.00 0.00 ATOM 643 CG LEU 86 11.495 29.736 14.575 1.00 0.00 ATOM 644 CD1 LEU 86 10.181 29.088 14.164 1.00 0.00 ATOM 645 CD2 LEU 86 11.197 31.085 15.222 1.00 0.00 ATOM 646 O LEU 86 14.584 27.092 16.215 1.00 0.00 ATOM 647 C LEU 86 14.325 28.185 16.739 1.00 0.00 ATOM 648 N LEU 87 14.788 28.554 17.921 1.00 0.00 ATOM 649 CA LEU 87 15.521 27.639 18.793 1.00 0.00 ATOM 650 CB LEU 87 16.661 28.362 19.511 1.00 0.00 ATOM 651 CG LEU 87 17.786 28.754 18.542 1.00 0.00 ATOM 652 CD1 LEU 87 18.874 29.540 19.237 1.00 0.00 ATOM 653 CD2 LEU 87 18.473 27.530 17.950 1.00 0.00 ATOM 654 O LEU 87 13.827 27.597 20.512 1.00 0.00 ATOM 655 C LEU 87 14.567 26.958 19.775 1.00 0.00 ATOM 656 N THR 88 14.499 25.652 19.591 1.00 0.00 ATOM 657 CA THR 88 13.756 24.807 20.535 1.00 0.00 ATOM 658 CB THR 88 13.318 23.482 19.885 1.00 0.00 ATOM 659 CG2 THR 88 12.383 22.718 20.809 1.00 0.00 ATOM 660 OG1 THR 88 12.645 23.753 18.648 1.00 0.00 ATOM 661 O THR 88 15.642 23.822 21.643 1.00 0.00 ATOM 662 C THR 88 14.667 24.558 21.736 1.00 0.00 ATOM 663 N LEU 89 14.315 25.235 22.817 1.00 0.00 ATOM 664 CA LEU 89 15.077 25.145 24.067 1.00 0.00 ATOM 665 CB LEU 89 15.218 26.533 24.704 1.00 0.00 ATOM 666 CG LEU 89 16.020 26.573 26.011 1.00 0.00 ATOM 667 CD1 LEU 89 16.756 27.900 26.131 1.00 0.00 ATOM 668 CD2 LEU 89 15.080 26.369 27.191 1.00 0.00 ATOM 669 O LEU 89 13.213 24.299 25.321 1.00 0.00 ATOM 670 C LEU 89 14.392 24.174 25.012 1.00 0.00 ATOM 671 N MET 90 15.217 23.275 25.528 1.00 0.00 ATOM 672 CA MET 90 14.789 22.383 26.612 1.00 0.00 ATOM 673 CB MET 90 15.281 20.961 26.349 1.00 0.00 ATOM 674 CG MET 90 15.027 19.985 27.490 1.00 0.00 ATOM 675 SD MET 90 15.776 18.370 27.204 1.00 0.00 ATOM 676 CE MET 90 14.648 17.683 25.996 1.00 0.00 ATOM 677 O MET 90 16.521 23.271 28.042 1.00 0.00 ATOM 678 C MET 90 15.335 22.946 27.916 1.00 0.00 ATOM 679 N ARG 91 14.391 23.168 28.813 1.00 0.00 ATOM 680 CA ARG 91 14.637 23.693 30.155 1.00 0.00 ATOM 681 CB ARG 91 14.054 25.086 30.342 1.00 0.00 ATOM 682 CG ARG 91 14.364 25.734 31.682 1.00 0.00 ATOM 683 CD ARG 91 13.837 27.115 31.831 1.00 0.00 ATOM 684 NE ARG 91 14.532 28.114 31.033 1.00 0.00 ATOM 685 CZ ARG 91 14.070 29.356 30.793 1.00 0.00 ATOM 686 NH1 ARG 91 12.901 29.745 31.251 1.00 0.00 ATOM 687 NH2 ARG 91 14.813 30.168 30.061 1.00 0.00 ATOM 688 O ARG 91 13.250 21.887 30.949 1.00 0.00 ATOM 689 C ARG 91 14.128 22.715 31.208 1.00 0.00 ATOM 690 N ARG 92 14.873 22.687 32.301 1.00 0.00 ATOM 691 CA ARG 92 14.535 21.774 33.396 1.00 0.00 ATOM 692 CB ARG 92 15.693 21.589 34.366 1.00 0.00 ATOM 693 CG ARG 92 15.444 20.576 35.473 1.00 0.00 ATOM 694 CD ARG 92 16.599 20.370 36.384 1.00 0.00 ATOM 695 NE ARG 92 16.371 19.385 37.429 1.00 0.00 ATOM 696 CZ ARG 92 17.281 19.032 38.359 1.00 0.00 ATOM 697 NH1 ARG 92 18.489 19.550 38.355 1.00 0.00 ATOM 698 NH2 ARG 92 16.934 18.131 39.261 1.00 0.00 ATOM 699 O ARG 92 13.197 23.381 34.592 1.00 0.00 ATOM 700 C ARG 92 13.259 22.262 34.093 1.00 0.00 ATOM 701 N GLY 93 12.349 21.324 34.253 1.00 0.00 ATOM 702 CA GLY 93 11.051 21.658 34.846 1.00 0.00 ATOM 703 O GLY 93 10.555 20.029 36.442 1.00 0.00 ATOM 704 C GLY 93 11.013 21.135 36.267 1.00 0.00 ATOM 705 N GLU 94 11.546 21.832 37.259 1.00 0.00 ATOM 706 CA GLU 94 11.576 21.229 38.608 1.00 0.00 ATOM 707 CB GLU 94 12.435 22.072 39.553 1.00 0.00 ATOM 708 CG GLU 94 13.928 22.026 39.257 1.00 0.00 ATOM 709 CD GLU 94 14.688 22.981 40.134 1.00 0.00 ATOM 710 OE1 GLU 94 14.065 23.695 40.883 1.00 0.00 ATOM 711 OE2 GLU 94 15.895 22.919 40.138 1.00 0.00 ATOM 712 O GLU 94 9.888 19.956 39.707 1.00 0.00 ATOM 713 C GLU 94 10.193 21.049 39.232 1.00 0.00 ATOM 714 N THR 95 9.374 22.106 39.176 1.00 0.00 ATOM 715 CA THR 95 8.046 22.096 39.817 1.00 0.00 ATOM 716 CB THR 95 7.394 23.490 39.789 1.00 0.00 ATOM 717 CG2 THR 95 6.004 23.443 40.405 1.00 0.00 ATOM 718 OG1 THR 95 8.207 24.416 40.521 1.00 0.00 ATOM 719 O THR 95 6.312 20.396 39.803 1.00 0.00 ATOM 720 C THR 95 7.094 21.095 39.148 1.00 0.00 ATOM 721 N SER 96 7.127 21.153 37.833 1.00 0.00 ATOM 722 CA SER 96 6.261 20.354 36.960 1.00 0.00 ATOM 723 CB SER 96 5.819 21.211 35.785 1.00 0.00 ATOM 724 OG SER 96 5.072 20.415 34.878 1.00 0.00 ATOM 725 O SER 96 8.137 19.241 35.945 1.00 0.00 ATOM 726 C SER 96 7.031 19.125 36.473 1.00 0.00 ATOM 727 N VAL 97 6.580 17.993 36.988 1.00 0.00 ATOM 728 CA VAL 97 7.208 16.682 36.717 1.00 0.00 ATOM 729 CB VAL 97 7.628 16.037 38.049 1.00 0.00 ATOM 730 CG1 VAL 97 8.241 14.628 37.975 1.00 0.00 ATOM 731 CG2 VAL 97 8.680 16.971 38.637 1.00 0.00 ATOM 732 O VAL 97 5.118 16.179 35.695 1.00 0.00 ATOM 733 C VAL 97 6.267 15.777 35.905 1.00 0.00 TER END