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 1 Tue Jul 25 21:24:00 2006 MODEL 1 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 14.136 18.842 38.891 1.00 0.00 ATOM 2 CA SER 1 14.752 17.716 38.165 1.00 0.00 ATOM 3 CB SER 1 14.914 16.528 39.099 1.00 0.00 ATOM 4 OG SER 1 15.682 16.927 40.219 1.00 0.00 ATOM 5 O SER 1 13.840 16.103 36.628 1.00 0.00 ATOM 6 C SER 1 14.036 17.288 36.878 1.00 0.00 ATOM 7 N MET 2 13.688 18.249 36.046 1.00 0.00 ATOM 8 CA MET 2 12.986 17.995 34.776 1.00 0.00 ATOM 9 CB MET 2 11.507 18.322 35.023 1.00 0.00 ATOM 10 CG MET 2 11.205 19.840 35.075 1.00 0.00 ATOM 11 SD MET 2 9.452 20.303 34.864 1.00 0.00 ATOM 12 CE MET 2 8.959 18.941 33.841 1.00 0.00 ATOM 13 O MET 2 14.365 19.748 33.877 1.00 0.00 ATOM 14 C MET 2 13.511 18.891 33.647 1.00 0.00 ATOM 15 N SER 3 12.714 18.927 32.589 1.00 0.00 ATOM 16 CA SER 3 12.921 19.888 31.516 1.00 0.00 ATOM 17 CB SER 3 13.611 19.100 30.424 1.00 0.00 ATOM 18 OG SER 3 12.791 18.098 29.836 1.00 0.00 ATOM 19 O SER 3 10.609 19.848 30.903 1.00 0.00 ATOM 20 C SER 3 11.616 20.531 31.057 1.00 0.00 ATOM 21 N GLU 4 11.727 21.815 30.750 1.00 0.00 ATOM 22 CA GLU 4 10.640 22.598 30.155 1.00 0.00 ATOM 23 CB GLU 4 10.238 23.693 31.201 1.00 0.00 ATOM 24 CG GLU 4 9.863 23.080 32.578 1.00 0.00 ATOM 25 CD GLU 4 10.088 24.126 33.664 1.00 0.00 ATOM 26 OE1 GLU 4 9.136 24.892 33.926 1.00 0.00 ATOM 27 OE2 GLU 4 11.204 24.182 34.200 1.00 0.00 ATOM 28 O GLU 4 12.096 23.557 28.507 1.00 0.00 ATOM 29 C GLU 4 11.031 22.995 28.729 1.00 0.00 ATOM 30 N THR 5 10.250 22.525 27.762 1.00 0.00 ATOM 31 CA THR 5 10.390 22.849 26.328 1.00 0.00 ATOM 32 CB THR 5 9.746 21.749 25.467 1.00 0.00 ATOM 33 CG2 THR 5 10.038 21.989 23.987 1.00 0.00 ATOM 34 OG1 THR 5 10.282 20.468 25.803 1.00 0.00 ATOM 35 O THR 5 8.595 24.478 26.329 1.00 0.00 ATOM 36 C THR 5 9.766 24.216 26.032 1.00 0.00 ATOM 37 N PHE 6 10.603 25.036 25.421 1.00 0.00 ATOM 38 CA PHE 6 10.273 26.396 24.970 1.00 0.00 ATOM 39 CB PHE 6 11.159 27.389 25.711 1.00 0.00 ATOM 40 CG PHE 6 10.727 27.492 27.159 1.00 0.00 ATOM 41 CD1 PHE 6 11.343 26.726 28.139 1.00 0.00 ATOM 42 CD2 PHE 6 9.842 28.492 27.498 1.00 0.00 ATOM 43 CE1 PHE 6 11.085 26.987 29.487 1.00 0.00 ATOM 44 CE2 PHE 6 9.606 28.727 28.836 1.00 0.00 ATOM 45 CZ PHE 6 10.212 27.997 29.830 1.00 0.00 ATOM 46 O PHE 6 11.577 26.100 22.988 1.00 0.00 ATOM 47 C PHE 6 10.586 26.624 23.496 1.00 0.00 ATOM 48 N ASP 7 9.862 27.592 22.939 1.00 0.00 ATOM 49 CA ASP 7 10.135 28.082 21.575 1.00 0.00 ATOM 50 CB ASP 7 8.869 28.008 20.702 1.00 0.00 ATOM 51 CG ASP 7 8.290 26.606 20.514 1.00 0.00 ATOM 52 OD1 ASP 7 8.969 25.604 20.826 1.00 0.00 ATOM 53 OD2 ASP 7 7.144 26.568 20.013 1.00 0.00 ATOM 54 O ASP 7 10.050 30.377 22.300 1.00 0.00 ATOM 55 C ASP 7 10.635 29.518 21.627 1.00 0.00 ATOM 56 N VAL 8 11.819 29.701 21.057 1.00 0.00 ATOM 57 CA VAL 8 12.525 30.998 21.072 1.00 0.00 ATOM 58 CB VAL 8 13.802 30.883 21.913 1.00 0.00 ATOM 59 CG1 VAL 8 14.677 32.123 21.758 1.00 0.00 ATOM 60 CG2 VAL 8 13.456 30.645 23.387 1.00 0.00 ATOM 61 O VAL 8 13.624 30.737 18.946 1.00 0.00 ATOM 62 C VAL 8 12.854 31.409 19.630 1.00 0.00 ATOM 63 N GLU 9 12.310 32.560 19.252 1.00 0.00 ATOM 64 CA GLU 9 12.580 33.174 17.951 1.00 0.00 ATOM 65 CB GLU 9 11.316 33.839 17.401 1.00 0.00 ATOM 66 CG GLU 9 11.514 34.460 16.005 1.00 0.00 ATOM 67 CD GLU 9 10.223 34.978 15.369 1.00 0.00 ATOM 68 OE1 GLU 9 9.172 34.922 16.043 1.00 0.00 ATOM 69 OE2 GLU 9 10.328 35.568 14.265 1.00 0.00 ATOM 70 O GLU 9 13.449 35.198 18.869 1.00 0.00 ATOM 71 C GLU 9 13.654 34.239 18.130 1.00 0.00 ATOM 72 N LEU 10 14.714 34.079 17.368 1.00 0.00 ATOM 73 CA LEU 10 15.795 35.072 17.347 1.00 0.00 ATOM 74 CB LEU 10 17.114 34.481 17.810 1.00 0.00 ATOM 75 CG LEU 10 17.062 33.903 19.206 1.00 0.00 ATOM 76 CD1 LEU 10 18.405 33.226 19.330 1.00 0.00 ATOM 77 CD2 LEU 10 16.923 34.963 20.283 1.00 0.00 ATOM 78 O LEU 10 15.643 35.037 14.928 1.00 0.00 ATOM 79 C LEU 10 15.924 35.665 15.949 1.00 0.00 ATOM 80 N THR 11 16.313 36.962 15.960 1.00 0.00 ATOM 81 CA THR 11 16.750 37.658 14.752 1.00 0.00 ATOM 82 CB THR 11 15.950 38.969 14.563 1.00 0.00 ATOM 83 CG2 THR 11 16.403 39.774 13.339 1.00 0.00 ATOM 84 OG1 THR 11 14.574 38.657 14.370 1.00 0.00 ATOM 85 O THR 11 18.712 38.543 15.793 1.00 0.00 ATOM 86 C THR 11 18.248 37.890 14.868 1.00 0.00 ATOM 87 N LYS 12 18.963 37.317 13.922 1.00 0.00 ATOM 88 CA LYS 12 20.422 37.471 13.854 1.00 0.00 ATOM 89 CB LYS 12 20.953 36.728 12.629 1.00 0.00 ATOM 90 CG LYS 12 22.474 36.795 12.542 1.00 0.00 ATOM 91 CD LYS 12 23.054 36.038 11.359 1.00 0.00 ATOM 92 CE LYS 12 24.566 36.187 11.299 1.00 0.00 ATOM 93 NZ LYS 12 25.117 35.436 10.166 1.00 0.00 ATOM 94 O LYS 12 20.291 39.686 12.907 1.00 0.00 ATOM 95 C LYS 12 20.798 38.958 13.765 1.00 0.00 ATOM 96 N ASN 13 21.775 39.344 14.580 1.00 0.00 ATOM 97 CA ASN 13 22.452 40.654 14.407 1.00 0.00 ATOM 98 CB ASN 13 22.979 41.200 15.746 1.00 0.00 ATOM 99 CG ASN 13 23.984 40.263 16.397 1.00 0.00 ATOM 100 ND2 ASN 13 24.310 40.465 17.610 1.00 0.00 ATOM 101 OD1 ASN 13 24.583 39.413 15.796 1.00 0.00 ATOM 102 O ASN 13 23.830 39.411 12.853 1.00 0.00 ATOM 103 C ASN 13 23.599 40.492 13.405 1.00 0.00 ATOM 104 N VAL 14 24.383 41.550 13.241 1.00 0.00 ATOM 105 CA VAL 14 25.567 41.479 12.357 1.00 0.00 ATOM 106 CB VAL 14 26.264 42.855 12.272 1.00 0.00 ATOM 107 CG1 VAL 14 27.558 42.718 11.524 1.00 0.00 ATOM 108 CG2 VAL 14 25.292 43.900 11.635 1.00 0.00 ATOM 109 O VAL 14 27.173 39.763 12.100 1.00 0.00 ATOM 110 C VAL 14 26.517 40.423 12.894 1.00 0.00 ATOM 111 N GLN 15 26.599 40.211 14.218 1.00 0.00 ATOM 112 CA GLN 15 27.538 39.223 14.788 1.00 0.00 ATOM 113 CB GLN 15 28.017 39.786 16.127 1.00 0.00 ATOM 114 CG GLN 15 28.808 41.089 16.019 1.00 0.00 ATOM 115 CD GLN 15 30.025 40.955 15.109 1.00 0.00 ATOM 116 OE1 GLN 15 30.824 40.041 15.117 1.00 0.00 ATOM 117 NE2 GLN 15 30.178 41.918 14.242 1.00 0.00 ATOM 118 O GLN 15 27.516 36.988 15.717 1.00 0.00 ATOM 119 C GLN 15 26.939 37.813 14.996 1.00 0.00 ATOM 120 N GLY 16 25.742 37.567 14.479 1.00 0.00 ATOM 121 CA GLY 16 25.106 36.248 14.613 1.00 0.00 ATOM 122 O GLY 16 23.280 37.219 15.915 1.00 0.00 ATOM 123 C GLY 16 23.982 36.247 15.664 1.00 0.00 ATOM 124 N LEU 17 23.717 35.024 16.123 1.00 0.00 ATOM 125 CA LEU 17 22.714 34.773 17.175 1.00 0.00 ATOM 126 CB LEU 17 22.326 33.289 17.231 1.00 0.00 ATOM 127 CG LEU 17 21.624 32.767 15.978 1.00 0.00 ATOM 128 CD1 LEU 17 21.342 31.278 16.176 1.00 0.00 ATOM 129 CD2 LEU 17 20.284 33.462 15.731 1.00 0.00 ATOM 130 O LEU 17 22.518 35.689 19.386 1.00 0.00 ATOM 131 C LEU 17 23.265 35.233 18.520 1.00 0.00 ATOM 132 N GLY 18 24.586 35.138 18.702 1.00 0.00 ATOM 133 CA GLY 18 25.200 35.558 19.950 1.00 0.00 ATOM 134 O GLY 18 25.164 34.781 22.222 1.00 0.00 ATOM 135 C GLY 18 25.306 34.497 21.026 1.00 0.00 ATOM 136 N ILE 19 25.613 33.247 20.640 1.00 0.00 ATOM 137 CA ILE 19 25.750 32.157 21.593 1.00 0.00 ATOM 138 CB ILE 19 24.457 31.432 21.976 1.00 0.00 ATOM 139 CG1 ILE 19 23.689 30.897 20.757 1.00 0.00 ATOM 140 CG2 ILE 19 23.624 32.329 22.868 1.00 0.00 ATOM 141 CD1 ILE 19 22.495 29.999 21.129 1.00 0.00 ATOM 142 O ILE 19 26.904 31.020 19.816 1.00 0.00 ATOM 143 C ILE 19 26.710 31.115 21.022 1.00 0.00 ATOM 144 N THR 20 27.218 30.323 21.954 1.00 0.00 ATOM 145 CA THR 20 28.068 29.173 21.607 1.00 0.00 ATOM 146 CB THR 20 29.557 29.385 22.019 1.00 0.00 ATOM 147 CG2 THR 20 30.107 30.714 21.538 1.00 0.00 ATOM 148 OG1 THR 20 29.677 29.540 23.437 1.00 0.00 ATOM 149 O THR 20 26.806 27.933 23.239 1.00 0.00 ATOM 150 C THR 20 27.464 27.913 22.200 1.00 0.00 ATOM 151 N ILE 21 27.941 26.801 21.649 1.00 0.00 ATOM 152 CA ILE 21 27.420 25.468 21.976 1.00 0.00 ATOM 153 CB ILE 21 26.524 24.910 20.854 1.00 0.00 ATOM 154 CG1 ILE 21 27.301 24.732 19.548 1.00 0.00 ATOM 155 CG2 ILE 21 25.330 25.838 20.678 1.00 0.00 ATOM 156 CD1 ILE 21 26.595 23.896 18.480 1.00 0.00 ATOM 157 O ILE 21 29.665 24.659 21.773 1.00 0.00 ATOM 158 C ILE 21 28.556 24.501 22.289 1.00 0.00 ATOM 159 N ALA 22 28.151 23.413 22.928 1.00 0.00 ATOM 160 CA ALA 22 29.006 22.256 23.210 1.00 0.00 ATOM 161 CB ALA 22 29.797 22.476 24.509 1.00 0.00 ATOM 162 O ALA 22 27.043 21.099 23.934 1.00 0.00 ATOM 163 C ALA 22 28.124 21.014 23.361 1.00 0.00 ATOM 164 N GLY 23 28.613 19.893 22.843 1.00 0.00 ATOM 165 CA GLY 23 27.977 18.572 23.075 1.00 0.00 ATOM 166 O GLY 23 26.262 18.290 21.461 1.00 0.00 ATOM 167 C GLY 23 27.303 17.845 21.912 1.00 0.00 ATOM 168 N TYR 24 27.711 16.577 21.751 1.00 0.00 ATOM 169 CA TYR 24 27.156 15.677 20.723 1.00 0.00 ATOM 170 CB TYR 24 27.757 16.088 19.389 1.00 0.00 ATOM 171 CG TYR 24 29.273 15.924 19.295 1.00 0.00 ATOM 172 CD1 TYR 24 30.072 16.850 19.940 1.00 0.00 ATOM 173 CD2 TYR 24 29.850 14.964 18.472 1.00 0.00 ATOM 174 CE1 TYR 24 31.440 16.813 19.785 1.00 0.00 ATOM 175 CE2 TYR 24 31.226 14.905 18.320 1.00 0.00 ATOM 176 CZ TYR 24 32.007 15.845 18.966 1.00 0.00 ATOM 177 OH TYR 24 33.333 15.863 18.725 1.00 0.00 ATOM 178 O TYR 24 28.333 13.881 21.830 1.00 0.00 ATOM 179 C TYR 24 27.534 14.216 20.943 1.00 0.00 ATOM 180 N ILE 25 27.093 13.360 20.028 1.00 0.00 ATOM 181 CA ILE 25 27.498 11.949 20.069 1.00 0.00 ATOM 182 CB ILE 25 26.614 11.082 19.141 1.00 0.00 ATOM 183 CG1 ILE 25 25.132 11.251 19.488 1.00 0.00 ATOM 184 CG2 ILE 25 27.010 9.617 19.243 1.00 0.00 ATOM 185 CD1 ILE 25 24.194 10.503 18.561 1.00 0.00 ATOM 186 O ILE 25 29.362 12.030 18.558 1.00 0.00 ATOM 187 C ILE 25 28.983 11.832 19.709 1.00 0.00 ATOM 188 N GLY 26 29.729 11.218 20.604 1.00 0.00 ATOM 189 CA GLY 26 31.159 11.024 20.348 1.00 0.00 ATOM 190 O GLY 26 33.170 11.783 21.267 1.00 0.00 ATOM 191 C GLY 26 31.977 12.010 21.157 1.00 0.00 ATOM 192 N ASP 27 31.430 12.993 21.707 1.00 0.00 ATOM 193 CA ASP 27 32.173 13.982 22.491 1.00 0.00 ATOM 194 CB ASP 27 33.101 14.830 21.631 1.00 0.00 ATOM 195 CG ASP 27 34.009 15.811 22.338 1.00 0.00 ATOM 196 OD1 ASP 27 34.591 15.444 23.379 1.00 0.00 ATOM 197 OD2 ASP 27 34.000 16.965 21.857 1.00 0.00 ATOM 198 O ASP 27 30.567 15.737 23.304 1.00 0.00 ATOM 199 C ASP 27 31.172 14.670 23.419 1.00 0.00 ATOM 200 N LYS 28 30.938 13.589 24.374 1.00 0.00 ATOM 201 CA LYS 28 29.908 13.751 25.414 1.00 0.00 ATOM 202 CB LYS 28 29.660 12.461 26.200 1.00 0.00 ATOM 203 CG LYS 28 28.935 11.360 25.433 1.00 0.00 ATOM 204 CD LYS 28 28.747 10.170 26.367 1.00 0.00 ATOM 205 CE LYS 28 28.047 9.028 25.646 1.00 0.00 ATOM 206 NZ LYS 28 27.813 7.909 26.555 1.00 0.00 ATOM 207 O LYS 28 31.391 14.590 27.096 1.00 0.00 ATOM 208 C LYS 28 30.359 14.774 26.444 1.00 0.00 ATOM 209 N LYS 29 29.555 15.799 26.589 1.00 0.00 ATOM 210 CA LYS 29 29.764 16.772 27.680 1.00 0.00 ATOM 211 CB LYS 29 28.776 17.936 27.491 1.00 0.00 ATOM 212 CG LYS 29 28.770 18.958 28.619 1.00 0.00 ATOM 213 CD LYS 29 30.158 19.538 28.817 1.00 0.00 ATOM 214 CE LYS 29 29.952 20.937 29.302 1.00 0.00 ATOM 215 NZ LYS 29 31.268 21.487 29.131 1.00 0.00 ATOM 216 O LYS 29 30.720 15.578 29.537 1.00 0.00 ATOM 217 C LYS 29 29.697 15.842 28.888 1.00 0.00 ATOM 218 N LEU 30 28.511 15.331 29.198 1.00 0.00 ATOM 219 CA LEU 30 28.374 14.482 30.379 1.00 0.00 ATOM 220 CB LEU 30 27.197 14.940 31.110 1.00 0.00 ATOM 221 CG LEU 30 27.457 16.266 31.836 1.00 0.00 ATOM 222 CD1 LEU 30 26.236 16.651 32.647 1.00 0.00 ATOM 223 CD2 LEU 30 28.680 16.133 32.745 1.00 0.00 ATOM 224 O LEU 30 28.107 13.272 28.319 1.00 0.00 ATOM 225 C LEU 30 28.041 13.248 29.552 1.00 0.00 ATOM 226 N GLU 31 27.534 12.035 30.170 1.00 0.00 ATOM 227 CA GLU 31 27.110 10.788 29.524 1.00 0.00 ATOM 228 CB GLU 31 26.501 9.808 30.470 1.00 0.00 ATOM 229 CG GLU 31 27.539 9.157 31.390 1.00 0.00 ATOM 230 CD GLU 31 28.722 8.561 30.643 1.00 0.00 ATOM 231 OE1 GLU 31 28.524 7.778 29.688 1.00 0.00 ATOM 232 OE2 GLU 31 29.869 8.870 31.012 1.00 0.00 ATOM 233 O GLU 31 25.989 10.428 27.430 1.00 0.00 ATOM 234 C GLU 31 26.138 11.194 28.382 1.00 0.00 ATOM 235 N PRO 32 25.356 12.274 28.561 1.00 0.00 ATOM 236 CA PRO 32 24.520 12.851 27.501 1.00 0.00 ATOM 237 CB PRO 32 24.030 14.138 28.144 1.00 0.00 ATOM 238 CG PRO 32 23.711 13.636 29.533 1.00 0.00 ATOM 239 CD PRO 32 24.873 12.671 29.864 1.00 0.00 ATOM 240 O PRO 32 26.508 13.548 26.233 1.00 0.00 ATOM 241 C PRO 32 25.322 13.227 26.245 1.00 0.00 ATOM 242 N SER 33 24.554 13.144 25.181 1.00 0.00 ATOM 243 CA SER 33 25.022 13.439 23.824 1.00 0.00 ATOM 244 CB SER 33 24.727 12.215 22.963 1.00 0.00 ATOM 245 OG SER 33 23.342 12.045 22.652 1.00 0.00 ATOM 246 O SER 33 24.353 14.905 22.050 1.00 0.00 ATOM 247 C SER 33 24.271 14.638 23.257 1.00 0.00 ATOM 248 N GLY 34 23.506 15.384 24.153 1.00 0.00 ATOM 249 CA GLY 34 22.746 16.542 23.728 1.00 0.00 ATOM 250 O GLY 34 24.737 17.894 24.026 1.00 0.00 ATOM 251 C GLY 34 23.649 17.762 23.469 1.00 0.00 ATOM 252 N ILE 35 23.073 18.677 22.707 1.00 0.00 ATOM 253 CA ILE 35 23.722 19.965 22.395 1.00 0.00 ATOM 254 CB ILE 35 23.335 20.460 20.989 1.00 0.00 ATOM 255 CG1 ILE 35 23.751 19.392 19.978 1.00 0.00 ATOM 256 CG2 ILE 35 23.998 21.806 20.663 1.00 0.00 ATOM 257 CD1 ILE 35 23.168 19.602 18.590 1.00 0.00 ATOM 258 O ILE 35 22.145 21.265 23.632 1.00 0.00 ATOM 259 C ILE 35 23.325 21.015 23.424 1.00 0.00 ATOM 260 N PHE 36 24.329 21.645 24.072 1.00 0.00 ATOM 261 CA PHE 36 24.051 22.653 25.077 1.00 0.00 ATOM 262 CB PHE 36 24.535 22.156 26.461 1.00 0.00 ATOM 263 CG PHE 36 24.026 20.785 26.841 1.00 0.00 ATOM 264 CD1 PHE 36 22.677 20.590 27.145 1.00 0.00 ATOM 265 CD2 PHE 36 24.895 19.700 26.900 1.00 0.00 ATOM 266 CE1 PHE 36 22.200 19.328 27.504 1.00 0.00 ATOM 267 CE2 PHE 36 24.438 18.425 27.255 1.00 0.00 ATOM 268 CZ PHE 36 23.086 18.241 27.556 1.00 0.00 ATOM 269 O PHE 36 25.666 24.192 24.132 1.00 0.00 ATOM 270 C PHE 36 24.563 24.023 24.712 1.00 0.00 ATOM 271 N VAL 37 23.766 25.090 25.110 1.00 0.00 ATOM 272 CA VAL 37 24.289 26.436 25.086 1.00 0.00 ATOM 273 CB VAL 37 23.138 27.428 25.275 1.00 0.00 ATOM 274 CG1 VAL 37 23.630 28.883 25.274 1.00 0.00 ATOM 275 CG2 VAL 37 22.098 27.277 24.164 1.00 0.00 ATOM 276 O VAL 37 25.101 26.347 27.364 1.00 0.00 ATOM 277 C VAL 37 25.345 26.607 26.186 1.00 0.00 ATOM 278 N LYS 38 26.509 27.082 25.785 1.00 0.00 ATOM 279 CA LYS 38 27.596 27.247 26.759 1.00 0.00 ATOM 280 CB LYS 38 28.855 26.579 26.301 1.00 0.00 ATOM 281 CG LYS 38 28.681 25.065 26.155 1.00 0.00 ATOM 282 CD LYS 38 28.116 24.462 27.443 1.00 0.00 ATOM 283 CE LYS 38 27.557 23.060 27.236 1.00 0.00 ATOM 284 NZ LYS 38 26.820 22.577 28.452 1.00 0.00 ATOM 285 O LYS 38 28.415 29.047 28.102 1.00 0.00 ATOM 286 C LYS 38 27.971 28.720 26.998 1.00 0.00 ATOM 287 N SER 39 27.558 29.630 26.115 1.00 0.00 ATOM 288 CA SER 39 27.719 31.069 26.364 1.00 0.00 ATOM 289 CB SER 39 29.098 31.519 25.933 1.00 0.00 ATOM 290 OG SER 39 29.355 32.919 26.165 1.00 0.00 ATOM 291 O SER 39 26.375 31.504 24.444 1.00 0.00 ATOM 292 C SER 39 26.718 31.886 25.566 1.00 0.00 ATOM 293 N ILE 40 26.293 32.974 26.191 1.00 0.00 ATOM 294 CA ILE 40 25.380 33.940 25.556 1.00 0.00 ATOM 295 CB ILE 40 24.046 34.025 26.317 1.00 0.00 ATOM 296 CG1 ILE 40 23.389 32.649 26.349 1.00 0.00 ATOM 297 CG2 ILE 40 23.131 35.068 25.653 1.00 0.00 ATOM 298 CD1 ILE 40 22.192 32.601 27.292 1.00 0.00 ATOM 299 O ILE 40 26.249 35.894 26.609 1.00 0.00 ATOM 300 C ILE 40 26.077 35.296 25.568 1.00 0.00 ATOM 301 N THR 41 26.430 35.767 24.381 1.00 0.00 ATOM 302 CA THR 41 27.166 37.030 24.235 1.00 0.00 ATOM 303 CB THR 41 27.533 37.272 22.762 1.00 0.00 ATOM 304 CG2 THR 41 28.268 38.604 22.569 1.00 0.00 ATOM 305 OG1 THR 41 28.313 36.169 22.271 1.00 0.00 ATOM 306 O THR 41 25.198 38.422 24.367 1.00 0.00 ATOM 307 C THR 41 26.321 38.188 24.799 1.00 0.00 ATOM 308 N LYS 42 26.989 39.032 25.563 1.00 0.00 ATOM 309 CA LYS 42 26.344 40.276 26.012 1.00 0.00 ATOM 310 CB LYS 42 27.245 41.016 27.002 1.00 0.00 ATOM 311 CG LYS 42 26.562 42.247 27.583 1.00 0.00 ATOM 312 CD LYS 42 27.481 42.851 28.623 1.00 0.00 ATOM 313 CE LYS 42 26.924 44.190 29.078 1.00 0.00 ATOM 314 NZ LYS 42 27.851 44.747 30.059 1.00 0.00 ATOM 315 O LYS 42 26.903 41.232 23.869 1.00 0.00 ATOM 316 C LYS 42 26.087 41.173 24.795 1.00 0.00 ATOM 317 N SER 43 24.913 41.780 24.807 1.00 0.00 ATOM 318 CA SER 43 24.418 42.695 23.767 1.00 0.00 ATOM 319 CB SER 43 25.427 43.846 23.558 1.00 0.00 ATOM 320 OG SER 43 25.541 44.646 24.721 1.00 0.00 ATOM 321 O SER 43 23.679 42.645 21.495 1.00 0.00 ATOM 322 C SER 43 24.051 41.977 22.454 1.00 0.00 ATOM 323 N SER 44 24.105 40.640 22.404 1.00 0.00 ATOM 324 CA SER 44 23.758 39.858 21.207 1.00 0.00 ATOM 325 CB SER 44 24.299 38.439 21.325 1.00 0.00 ATOM 326 OG SER 44 23.729 37.758 22.429 1.00 0.00 ATOM 327 O SER 44 21.462 39.988 21.943 1.00 0.00 ATOM 328 C SER 44 22.244 39.626 21.066 1.00 0.00 ATOM 329 N ALA 45 21.851 38.976 19.972 1.00 0.00 ATOM 330 CA ALA 45 20.422 38.705 19.677 1.00 0.00 ATOM 331 CB ALA 45 20.291 38.018 18.328 1.00 0.00 ATOM 332 O ALA 45 18.686 38.080 21.230 1.00 0.00 ATOM 333 C ALA 45 19.803 37.814 20.772 1.00 0.00 ATOM 334 N VAL 46 20.509 36.748 21.145 1.00 0.00 ATOM 335 CA VAL 46 19.992 35.814 22.155 1.00 0.00 ATOM 336 CB VAL 46 20.994 34.658 22.328 1.00 0.00 ATOM 337 CG1 VAL 46 20.625 33.785 23.513 1.00 0.00 ATOM 338 CG2 VAL 46 21.039 33.745 21.110 1.00 0.00 ATOM 339 O VAL 46 18.755 36.317 24.148 1.00 0.00 ATOM 340 C VAL 46 19.782 36.522 23.504 1.00 0.00 ATOM 341 N GLU 47 20.835 37.230 23.911 1.00 0.00 ATOM 342 CA GLU 47 20.844 37.983 25.183 1.00 0.00 ATOM 343 CB GLU 47 22.192 38.704 25.339 1.00 0.00 ATOM 344 CG GLU 47 22.312 39.453 26.676 1.00 0.00 ATOM 345 CD GLU 47 22.308 38.587 27.933 1.00 0.00 ATOM 346 OE1 GLU 47 22.636 37.384 27.835 1.00 0.00 ATOM 347 OE2 GLU 47 22.129 39.198 29.017 1.00 0.00 ATOM 348 O GLU 47 18.904 38.997 26.160 1.00 0.00 ATOM 349 C GLU 47 19.716 39.017 25.238 1.00 0.00 ATOM 350 N HIS 48 19.611 39.821 24.180 1.00 0.00 ATOM 351 CA HIS 48 18.574 40.866 24.096 1.00 0.00 ATOM 352 CB HIS 48 18.600 41.623 22.761 1.00 0.00 ATOM 353 CG HIS 48 17.697 42.872 22.698 1.00 0.00 ATOM 354 CD2 HIS 48 16.664 43.086 21.893 1.00 0.00 ATOM 355 ND1 HIS 48 17.732 43.899 23.533 1.00 0.00 ATOM 356 CE1 HIS 48 16.655 44.638 23.289 1.00 0.00 ATOM 357 NE2 HIS 48 15.983 44.155 22.267 1.00 0.00 ATOM 358 O HIS 48 16.303 40.758 24.858 1.00 0.00 ATOM 359 C HIS 48 17.179 40.232 24.190 1.00 0.00 ATOM 360 N ASP 49 17.026 39.083 23.514 1.00 0.00 ATOM 361 CA ASP 49 15.725 38.385 23.488 1.00 0.00 ATOM 362 CB ASP 49 15.787 37.197 22.535 1.00 0.00 ATOM 363 CG ASP 49 14.447 36.493 22.395 1.00 0.00 ATOM 364 OD1 ASP 49 13.509 37.123 21.859 1.00 0.00 ATOM 365 OD2 ASP 49 14.363 35.340 22.878 1.00 0.00 ATOM 366 O ASP 49 14.108 37.917 25.219 1.00 0.00 ATOM 367 C ASP 49 15.294 37.935 24.876 1.00 0.00 ATOM 368 N GLY 50 16.303 37.508 25.624 1.00 0.00 ATOM 369 CA GLY 50 16.167 37.235 27.058 1.00 0.00 ATOM 370 O GLY 50 16.199 35.291 28.473 1.00 0.00 ATOM 371 C GLY 50 15.895 35.772 27.390 1.00 0.00 ATOM 372 N ARG 51 15.366 35.040 26.418 1.00 0.00 ATOM 373 CA ARG 51 14.870 33.673 26.677 1.00 0.00 ATOM 374 CB ARG 51 13.763 33.288 25.713 1.00 0.00 ATOM 375 CG ARG 51 12.462 33.889 26.261 1.00 0.00 ATOM 376 CD ARG 51 11.276 33.841 25.314 1.00 0.00 ATOM 377 NE ARG 51 11.667 34.526 24.081 1.00 0.00 ATOM 378 CZ ARG 51 11.214 34.212 22.865 1.00 0.00 ATOM 379 NH1 ARG 51 10.293 33.270 22.704 1.00 0.00 ATOM 380 NH2 ARG 51 11.582 34.891 21.799 1.00 0.00 ATOM 381 O ARG 51 15.867 31.823 27.766 1.00 0.00 ATOM 382 C ARG 51 15.915 32.572 26.790 1.00 0.00 ATOM 383 N ILE 52 16.832 32.481 25.827 1.00 0.00 ATOM 384 CA ILE 52 17.877 31.424 25.867 1.00 0.00 ATOM 385 CB ILE 52 18.717 31.400 24.582 1.00 0.00 ATOM 386 CG1 ILE 52 17.799 31.212 23.377 1.00 0.00 ATOM 387 CG2 ILE 52 19.836 30.345 24.619 1.00 0.00 ATOM 388 CD1 ILE 52 18.527 31.351 22.064 1.00 0.00 ATOM 389 O ILE 52 19.108 32.779 27.434 1.00 0.00 ATOM 390 C ILE 52 18.783 31.650 27.089 1.00 0.00 ATOM 391 N GLN 53 19.211 30.533 27.659 1.00 0.00 ATOM 392 CA GLN 53 20.071 30.486 28.851 1.00 0.00 ATOM 393 CB GLN 53 19.250 30.094 30.092 1.00 0.00 ATOM 394 CG GLN 53 18.149 31.054 30.511 1.00 0.00 ATOM 395 CD GLN 53 18.683 32.431 30.842 1.00 0.00 ATOM 396 OE1 GLN 53 19.545 32.608 31.702 1.00 0.00 ATOM 397 NE2 GLN 53 18.197 33.462 30.163 1.00 0.00 ATOM 398 O GLN 53 21.126 28.494 27.964 1.00 0.00 ATOM 399 C GLN 53 21.214 29.488 28.684 1.00 0.00 ATOM 400 N ILE 54 22.336 29.805 29.337 1.00 0.00 ATOM 401 CA ILE 54 23.478 28.866 29.389 1.00 0.00 ATOM 402 CB ILE 54 24.674 29.460 30.172 1.00 0.00 ATOM 403 CG1 ILE 54 25.229 30.696 29.434 1.00 0.00 ATOM 404 CG2 ILE 54 25.795 28.417 30.335 1.00 0.00 ATOM 405 CD1 ILE 54 26.267 31.481 30.230 1.00 0.00 ATOM 406 O ILE 54 22.230 27.698 31.065 1.00 0.00 ATOM 407 C ILE 54 22.963 27.604 30.084 1.00 0.00 ATOM 408 N GLY 55 23.339 26.445 29.555 1.00 0.00 ATOM 409 CA GLY 55 22.897 25.174 30.133 1.00 0.00 ATOM 410 O GLY 55 21.422 23.402 29.539 1.00 0.00 ATOM 411 C GLY 55 21.687 24.602 29.414 1.00 0.00 ATOM 412 N ASP 56 20.949 25.426 28.652 1.00 0.00 ATOM 413 CA ASP 56 19.788 24.962 27.886 1.00 0.00 ATOM 414 CB ASP 56 19.037 26.127 27.256 1.00 0.00 ATOM 415 CG ASP 56 18.338 27.020 28.277 1.00 0.00 ATOM 416 OD1 ASP 56 18.101 26.598 29.426 1.00 0.00 ATOM 417 OD2 ASP 56 17.956 28.126 27.831 1.00 0.00 ATOM 418 O ASP 56 21.250 24.133 26.153 1.00 0.00 ATOM 419 C ASP 56 20.205 23.990 26.783 1.00 0.00 ATOM 420 N GLN 57 19.325 23.034 26.534 1.00 0.00 ATOM 421 CA GLN 57 19.584 22.037 25.490 1.00 0.00 ATOM 422 CB GLN 57 19.162 20.660 25.988 1.00 0.00 ATOM 423 CG GLN 57 19.511 19.572 24.977 1.00 0.00 ATOM 424 CD GLN 57 19.035 18.205 25.456 1.00 0.00 ATOM 425 OE1 GLN 57 18.359 18.028 26.462 1.00 0.00 ATOM 426 NE2 GLN 57 19.463 17.190 24.747 1.00 0.00 ATOM 427 O GLN 57 17.743 22.781 24.169 1.00 0.00 ATOM 428 C GLN 57 18.920 22.444 24.177 1.00 0.00 ATOM 429 N ILE 58 19.694 22.497 23.088 1.00 0.00 ATOM 430 CA ILE 58 19.101 22.882 21.825 1.00 0.00 ATOM 431 CB ILE 58 20.116 23.558 20.885 1.00 0.00 ATOM 432 CG1 ILE 58 20.898 24.652 21.653 1.00 0.00 ATOM 433 CG2 ILE 58 19.407 24.164 19.675 1.00 0.00 ATOM 434 CD1 ILE 58 21.918 25.408 20.841 1.00 0.00 ATOM 435 O ILE 58 19.202 20.597 21.045 1.00 0.00 ATOM 436 C ILE 58 18.496 21.595 21.234 1.00 0.00 ATOM 437 N ILE 59 17.187 21.618 20.992 1.00 0.00 ATOM 438 CA ILE 59 16.528 20.435 20.467 1.00 0.00 ATOM 439 CB ILE 59 15.202 20.283 21.231 1.00 0.00 ATOM 440 CG1 ILE 59 15.452 20.032 22.733 1.00 0.00 ATOM 441 CG2 ILE 59 14.270 19.202 20.666 1.00 0.00 ATOM 442 CD1 ILE 59 16.358 18.826 23.048 1.00 0.00 ATOM 443 O ILE 59 16.457 19.417 18.302 1.00 0.00 ATOM 444 C ILE 59 16.356 20.453 18.945 1.00 0.00 ATOM 445 N ALA 60 15.958 21.616 18.437 1.00 0.00 ATOM 446 CA ALA 60 15.666 21.777 17.000 1.00 0.00 ATOM 447 CB ALA 60 14.230 21.332 16.701 1.00 0.00 ATOM 448 O ALA 60 15.445 24.187 17.252 1.00 0.00 ATOM 449 C ALA 60 15.861 23.223 16.543 1.00 0.00 ATOM 450 N VAL 61 16.394 23.392 15.374 1.00 0.00 ATOM 451 CA VAL 61 16.559 24.712 14.753 1.00 0.00 ATOM 452 CB VAL 61 18.060 25.021 14.616 1.00 0.00 ATOM 453 CG1 VAL 61 18.309 26.402 14.007 1.00 0.00 ATOM 454 CG2 VAL 61 18.791 24.926 15.952 1.00 0.00 ATOM 455 O VAL 61 16.375 24.095 12.452 1.00 0.00 ATOM 456 C VAL 61 15.902 24.740 13.380 1.00 0.00 ATOM 457 N ASP 62 14.828 25.508 13.216 1.00 0.00 ATOM 458 CA ASP 62 14.118 25.602 11.948 1.00 0.00 ATOM 459 CB ASP 62 14.967 26.468 10.985 1.00 0.00 ATOM 460 CG ASP 62 15.228 27.897 11.493 1.00 0.00 ATOM 461 OD1 ASP 62 14.254 28.535 11.937 1.00 0.00 ATOM 462 OD2 ASP 62 16.413 28.295 11.535 1.00 0.00 ATOM 463 O ASP 62 14.065 23.937 10.169 1.00 0.00 ATOM 464 C ASP 62 13.766 24.227 11.324 1.00 0.00 ATOM 465 N GLY 63 13.351 23.299 12.185 1.00 0.00 ATOM 466 CA GLY 63 12.857 21.971 11.753 1.00 0.00 ATOM 467 O GLY 63 13.632 19.696 11.640 1.00 0.00 ATOM 468 C GLY 63 13.932 20.883 11.769 1.00 0.00 ATOM 469 N THR 64 15.180 21.311 11.914 1.00 0.00 ATOM 470 CA THR 64 16.304 20.374 11.975 1.00 0.00 ATOM 471 CB THR 64 17.551 21.009 11.274 1.00 0.00 ATOM 472 CG2 THR 64 18.786 20.128 11.423 1.00 0.00 ATOM 473 OG1 THR 64 17.274 21.230 9.880 1.00 0.00 ATOM 474 O THR 64 16.705 20.761 14.321 1.00 0.00 ATOM 475 C THR 64 16.486 19.940 13.422 1.00 0.00 ATOM 476 N ASN 65 16.389 18.644 13.604 1.00 0.00 ATOM 477 CA ASN 65 16.609 18.033 14.920 1.00 0.00 ATOM 478 CB ASN 65 16.158 16.603 14.788 1.00 0.00 ATOM 479 CG ASN 65 14.642 16.569 14.661 1.00 0.00 ATOM 480 ND2 ASN 65 14.235 15.631 13.857 1.00 0.00 ATOM 481 OD1 ASN 65 13.884 17.279 15.325 1.00 0.00 ATOM 482 O ASN 65 18.966 18.062 14.456 1.00 0.00 ATOM 483 C ASN 65 18.074 18.089 15.304 1.00 0.00 ATOM 484 N LEU 66 18.276 18.295 16.595 1.00 0.00 ATOM 485 CA LEU 66 19.614 18.213 17.194 1.00 0.00 ATOM 486 CB LEU 66 19.967 19.571 17.789 1.00 0.00 ATOM 487 CG LEU 66 19.927 20.741 16.812 1.00 0.00 ATOM 488 CD1 LEU 66 20.435 21.962 17.553 1.00 0.00 ATOM 489 CD2 LEU 66 20.799 20.558 15.565 1.00 0.00 ATOM 490 O LEU 66 20.492 17.100 19.149 1.00 0.00 ATOM 491 C LEU 66 19.638 17.122 18.265 1.00 0.00 ATOM 492 N GLN 67 18.787 16.123 18.040 1.00 0.00 ATOM 493 CA GLN 67 18.815 14.897 18.842 1.00 0.00 ATOM 494 CB GLN 67 17.480 14.215 18.878 1.00 0.00 ATOM 495 CG GLN 67 16.702 15.007 19.912 1.00 0.00 ATOM 496 CD GLN 67 15.373 14.318 20.151 1.00 0.00 ATOM 497 OE1 GLN 67 14.270 14.696 19.808 1.00 0.00 ATOM 498 NE2 GLN 67 15.514 13.197 20.778 1.00 0.00 ATOM 499 O GLN 67 19.509 13.316 17.204 1.00 0.00 ATOM 500 C GLN 67 19.739 13.850 18.295 1.00 0.00 ATOM 501 N GLY 68 20.724 13.538 19.124 1.00 0.00 ATOM 502 CA GLY 68 21.706 12.516 18.768 1.00 0.00 ATOM 503 O GLY 68 22.276 12.100 16.464 1.00 0.00 ATOM 504 C GLY 68 22.352 12.867 17.421 1.00 0.00 ATOM 505 N PHE 69 22.882 14.071 17.370 1.00 0.00 ATOM 506 CA PHE 69 23.687 14.586 16.247 1.00 0.00 ATOM 507 CB PHE 69 23.153 15.945 15.738 1.00 0.00 ATOM 508 CG PHE 69 21.901 15.797 14.903 1.00 0.00 ATOM 509 CD1 PHE 69 20.693 15.353 15.502 1.00 0.00 ATOM 510 CD2 PHE 69 21.922 16.037 13.538 1.00 0.00 ATOM 511 CE1 PHE 69 19.511 15.151 14.723 1.00 0.00 ATOM 512 CE2 PHE 69 20.796 15.848 12.739 1.00 0.00 ATOM 513 CZ PHE 69 19.563 15.408 13.336 1.00 0.00 ATOM 514 O PHE 69 25.418 14.833 17.901 1.00 0.00 ATOM 515 C PHE 69 25.119 14.826 16.704 1.00 0.00 ATOM 516 N THR 70 26.010 14.780 15.739 1.00 0.00 ATOM 517 CA THR 70 27.411 15.155 15.999 1.00 0.00 ATOM 518 CB THR 70 28.337 14.699 14.885 1.00 0.00 ATOM 519 CG2 THR 70 28.249 13.199 14.621 1.00 0.00 ATOM 520 OG1 THR 70 28.100 15.484 13.705 1.00 0.00 ATOM 521 O THR 70 26.628 17.433 15.790 1.00 0.00 ATOM 522 C THR 70 27.529 16.684 16.152 1.00 0.00 ATOM 523 N ASN 71 28.669 17.102 16.715 1.00 0.00 ATOM 524 CA ASN 71 29.038 18.517 16.950 1.00 0.00 ATOM 525 CB ASN 71 30.703 18.573 17.130 1.00 0.00 ATOM 526 CG ASN 71 31.256 19.856 17.742 1.00 0.00 ATOM 527 ND2 ASN 71 31.511 19.830 19.048 1.00 0.00 ATOM 528 OD1 ASN 71 31.415 20.868 17.060 1.00 0.00 ATOM 529 O ASN 71 28.584 20.380 15.451 1.00 0.00 ATOM 530 C ASN 71 29.092 19.241 15.600 1.00 0.00 ATOM 531 N GLN 72 29.599 18.508 14.653 1.00 0.00 ATOM 532 CA GLN 72 29.685 19.032 13.278 1.00 0.00 ATOM 533 CB GLN 72 30.634 17.604 12.778 1.00 0.00 ATOM 534 CG GLN 72 31.737 17.096 13.723 1.00 0.00 ATOM 535 CD GLN 72 32.312 15.789 13.270 1.00 0.00 ATOM 536 OE1 GLN 72 31.955 14.717 13.796 1.00 0.00 ATOM 537 NE2 GLN 72 33.175 15.845 12.243 1.00 0.00 ATOM 538 O GLN 72 28.028 20.149 11.920 1.00 0.00 ATOM 539 C GLN 72 28.306 19.167 12.617 1.00 0.00 ATOM 540 N GLN 73 27.413 18.205 12.869 1.00 0.00 ATOM 541 CA GLN 73 26.061 18.293 12.318 1.00 0.00 ATOM 542 CB GLN 73 25.218 17.069 12.691 1.00 0.00 ATOM 543 CG GLN 73 25.616 15.767 11.992 1.00 0.00 ATOM 544 CD GLN 73 25.430 15.829 10.473 1.00 0.00 ATOM 545 OE1 GLN 73 24.448 16.239 9.874 1.00 0.00 ATOM 546 NE2 GLN 73 26.433 15.350 9.812 1.00 0.00 ATOM 547 O GLN 73 24.665 20.247 12.203 1.00 0.00 ATOM 548 C GLN 73 25.338 19.496 12.914 1.00 0.00 ATOM 549 N ALA 74 25.493 19.713 14.237 1.00 0.00 ATOM 550 CA ALA 74 24.866 20.830 14.928 1.00 0.00 ATOM 551 CB ALA 74 25.107 20.670 16.447 1.00 0.00 ATOM 552 O ALA 74 24.652 23.131 14.227 1.00 0.00 ATOM 553 C ALA 74 25.395 22.173 14.423 1.00 0.00 ATOM 554 N VAL 75 26.707 22.218 14.268 1.00 0.00 ATOM 555 CA VAL 75 27.406 23.434 13.793 1.00 0.00 ATOM 556 CB VAL 75 28.922 23.221 13.817 1.00 0.00 ATOM 557 CG1 VAL 75 29.640 24.429 13.209 1.00 0.00 ATOM 558 CG2 VAL 75 29.429 23.034 15.251 1.00 0.00 ATOM 559 O VAL 75 26.697 24.980 12.080 1.00 0.00 ATOM 560 C VAL 75 26.934 23.803 12.377 1.00 0.00 ATOM 561 N GLU 76 26.807 22.799 11.506 1.00 0.00 ATOM 562 CA GLU 76 26.349 23.026 10.140 1.00 0.00 ATOM 563 CB GLU 76 26.558 21.814 9.266 1.00 0.00 ATOM 564 CG GLU 76 28.040 21.593 8.962 1.00 0.00 ATOM 565 CD GLU 76 28.755 22.820 8.400 1.00 0.00 ATOM 566 OE1 GLU 76 28.364 23.309 7.311 1.00 0.00 ATOM 567 OE2 GLU 76 29.736 23.269 9.022 1.00 0.00 ATOM 568 O GLU 76 24.509 24.382 9.356 1.00 0.00 ATOM 569 C GLU 76 24.903 23.533 10.178 1.00 0.00 ATOM 570 N VAL 77 24.090 23.005 11.097 1.00 0.00 ATOM 571 CA VAL 77 22.695 23.483 11.219 1.00 0.00 ATOM 572 CB VAL 77 21.919 22.608 12.226 1.00 0.00 ATOM 573 CG1 VAL 77 20.507 23.140 12.502 1.00 0.00 ATOM 574 CG2 VAL 77 21.761 21.185 11.707 1.00 0.00 ATOM 575 O VAL 77 21.914 25.752 11.073 1.00 0.00 ATOM 576 C VAL 77 22.657 24.959 11.639 1.00 0.00 ATOM 577 N LEU 78 23.513 25.289 12.593 1.00 0.00 ATOM 578 CA LEU 78 23.625 26.674 13.074 1.00 0.00 ATOM 579 CB LEU 78 24.518 26.731 14.316 1.00 0.00 ATOM 580 CG LEU 78 24.617 28.140 14.908 1.00 0.00 ATOM 581 CD1 LEU 78 23.242 28.657 15.306 1.00 0.00 ATOM 582 CD2 LEU 78 25.510 28.092 16.142 1.00 0.00 ATOM 583 O LEU 78 23.644 28.678 11.749 1.00 0.00 ATOM 584 C LEU 78 24.173 27.614 11.990 1.00 0.00 ATOM 585 N ARG 79 25.192 27.156 11.273 1.00 0.00 ATOM 586 CA ARG 79 25.770 27.919 10.162 1.00 0.00 ATOM 587 CB ARG 79 27.108 27.227 9.729 1.00 0.00 ATOM 588 CG ARG 79 27.899 28.057 8.737 1.00 0.00 ATOM 589 CD ARG 79 28.344 29.345 9.402 1.00 0.00 ATOM 590 NE ARG 79 28.887 30.324 8.466 1.00 0.00 ATOM 591 CZ ARG 79 28.152 31.089 7.664 1.00 0.00 ATOM 592 NH1 ARG 79 26.831 30.991 7.672 1.00 0.00 ATOM 593 NH2 ARG 79 28.744 31.972 6.869 1.00 0.00 ATOM 594 O ARG 79 24.835 29.079 8.286 1.00 0.00 ATOM 595 C ARG 79 24.823 28.061 8.975 1.00 0.00 ATOM 596 N HIS 80 23.947 27.077 8.724 1.00 0.00 ATOM 597 CA HIS 80 22.993 27.138 7.621 1.00 0.00 ATOM 598 CB HIS 80 22.344 25.764 7.447 1.00 0.00 ATOM 599 CG HIS 80 23.218 24.640 6.889 1.00 0.00 ATOM 600 CD2 HIS 80 24.500 24.643 6.483 1.00 0.00 ATOM 601 ND1 HIS 80 22.782 23.398 6.762 1.00 0.00 ATOM 602 CE1 HIS 80 23.764 22.626 6.324 1.00 0.00 ATOM 603 NE2 HIS 80 24.829 23.396 6.144 1.00 0.00 ATOM 604 O HIS 80 21.143 28.421 6.790 1.00 0.00 ATOM 605 C HIS 80 21.895 28.208 7.737 1.00 0.00 ATOM 606 N THR 81 21.759 28.779 8.933 1.00 0.00 ATOM 607 CA THR 81 20.657 29.702 9.251 1.00 0.00 ATOM 608 CB THR 81 20.527 29.908 10.767 1.00 0.00 ATOM 609 CG2 THR 81 20.284 28.596 11.517 1.00 0.00 ATOM 610 OG1 THR 81 21.731 30.494 11.250 1.00 0.00 ATOM 611 O THR 81 21.881 31.444 8.127 1.00 0.00 ATOM 612 C THR 81 20.770 31.017 8.469 1.00 0.00 ATOM 613 N GLY 82 19.613 31.659 8.336 1.00 0.00 ATOM 614 CA GLY 82 19.484 33.041 7.830 1.00 0.00 ATOM 615 O GLY 82 19.752 33.765 10.135 1.00 0.00 ATOM 616 C GLY 82 19.250 33.969 9.030 1.00 0.00 ATOM 617 N GLN 83 18.447 34.997 8.778 1.00 0.00 ATOM 618 CA GLN 83 18.200 36.067 9.760 1.00 0.00 ATOM 619 CB GLN 83 17.585 37.305 9.118 1.00 0.00 ATOM 620 CG GLN 83 18.566 38.032 8.202 1.00 0.00 ATOM 621 CD GLN 83 17.881 39.218 7.527 1.00 0.00 ATOM 622 OE1 GLN 83 16.689 39.476 7.591 1.00 0.00 ATOM 623 NE2 GLN 83 18.663 39.979 6.801 1.00 0.00 ATOM 624 O GLN 83 17.563 35.972 12.059 1.00 0.00 ATOM 625 C GLN 83 17.278 35.643 10.908 1.00 0.00 ATOM 626 N THR 84 16.177 34.976 10.574 1.00 0.00 ATOM 627 CA THR 84 15.160 34.583 11.570 1.00 0.00 ATOM 628 CB THR 84 13.763 34.823 10.990 1.00 0.00 ATOM 629 CG2 THR 84 12.698 34.425 11.941 1.00 0.00 ATOM 630 OG1 THR 84 13.562 36.241 10.832 1.00 0.00 ATOM 631 O THR 84 15.307 32.256 10.991 1.00 0.00 ATOM 632 C THR 84 15.347 33.096 11.896 1.00 0.00 ATOM 633 N VAL 85 15.563 32.835 13.172 1.00 0.00 ATOM 634 CA VAL 85 15.825 31.463 13.652 1.00 0.00 ATOM 635 CB VAL 85 17.291 31.329 14.132 1.00 0.00 ATOM 636 CG1 VAL 85 17.609 29.905 14.607 1.00 0.00 ATOM 637 CG2 VAL 85 18.284 31.667 13.015 1.00 0.00 ATOM 638 O VAL 85 14.675 31.696 15.761 1.00 0.00 ATOM 639 C VAL 85 14.837 31.014 14.739 1.00 0.00 ATOM 640 N LEU 86 14.157 29.876 14.507 1.00 0.00 ATOM 641 CA LEU 86 13.329 29.275 15.531 1.00 0.00 ATOM 642 CB LEU 86 12.061 28.734 14.842 1.00 0.00 ATOM 643 CG LEU 86 11.018 28.121 15.802 1.00 0.00 ATOM 644 CD1 LEU 86 10.422 29.027 16.884 1.00 0.00 ATOM 645 CD2 LEU 86 9.893 27.524 14.967 1.00 0.00 ATOM 646 O LEU 86 14.423 27.130 15.668 1.00 0.00 ATOM 647 C LEU 86 14.058 28.148 16.254 1.00 0.00 ATOM 648 N LEU 87 14.233 28.381 17.547 1.00 0.00 ATOM 649 CA LEU 87 14.902 27.398 18.424 1.00 0.00 ATOM 650 CB LEU 87 15.993 28.083 19.260 1.00 0.00 ATOM 651 CG LEU 87 17.073 28.780 18.430 1.00 0.00 ATOM 652 CD1 LEU 87 18.077 29.456 19.346 1.00 0.00 ATOM 653 CD2 LEU 87 17.849 27.780 17.594 1.00 0.00 ATOM 654 O LEU 87 13.062 27.403 19.970 1.00 0.00 ATOM 655 C LEU 87 13.882 26.725 19.331 1.00 0.00 ATOM 656 N THR 88 13.926 25.408 19.368 1.00 0.00 ATOM 657 CA THR 88 13.259 24.606 20.405 1.00 0.00 ATOM 658 CB THR 88 12.693 23.285 19.853 1.00 0.00 ATOM 659 CG2 THR 88 11.946 22.487 20.919 1.00 0.00 ATOM 660 OG1 THR 88 11.789 23.593 18.797 1.00 0.00 ATOM 661 O THR 88 15.363 23.752 21.141 1.00 0.00 ATOM 662 C THR 88 14.300 24.277 21.481 1.00 0.00 ATOM 663 N LEU 89 14.001 24.731 22.679 1.00 0.00 ATOM 664 CA LEU 89 14.950 24.677 23.803 1.00 0.00 ATOM 665 CB LEU 89 15.280 26.095 24.262 1.00 0.00 ATOM 666 CG LEU 89 15.927 26.979 23.194 1.00 0.00 ATOM 667 CD1 LEU 89 16.023 28.377 23.778 1.00 0.00 ATOM 668 CD2 LEU 89 17.346 26.530 22.832 1.00 0.00 ATOM 669 O LEU 89 13.214 24.023 25.331 1.00 0.00 ATOM 670 C LEU 89 14.388 23.892 24.968 1.00 0.00 ATOM 671 N MET 90 15.253 23.088 25.567 1.00 0.00 ATOM 672 CA MET 90 14.930 22.345 26.787 1.00 0.00 ATOM 673 CB MET 90 15.391 20.907 26.583 1.00 0.00 ATOM 674 CG MET 90 15.111 20.051 27.803 1.00 0.00 ATOM 675 SD MET 90 15.352 18.241 27.622 1.00 0.00 ATOM 676 CE MET 90 14.075 17.912 26.437 1.00 0.00 ATOM 677 O MET 90 16.857 23.138 27.998 1.00 0.00 ATOM 678 C MET 90 15.626 23.064 27.954 1.00 0.00 ATOM 679 N ARG 91 14.808 23.612 28.842 1.00 0.00 ATOM 680 CA ARG 91 15.309 24.318 30.027 1.00 0.00 ATOM 681 CB ARG 91 14.429 25.538 30.318 1.00 0.00 ATOM 682 CG ARG 91 14.968 26.369 31.482 1.00 0.00 ATOM 683 CD ARG 91 14.058 27.556 31.716 1.00 0.00 ATOM 684 NE ARG 91 14.533 28.340 32.868 1.00 0.00 ATOM 685 CZ ARG 91 13.805 29.265 33.493 1.00 0.00 ATOM 686 NH1 ARG 91 14.291 29.958 34.503 1.00 0.00 ATOM 687 NH2 ARG 91 12.559 29.511 33.137 1.00 0.00 ATOM 688 O ARG 91 14.275 22.812 31.530 1.00 0.00 ATOM 689 C ARG 91 15.305 23.424 31.253 1.00 0.00 ATOM 690 N ARG 92 16.415 23.287 31.955 1.00 0.00 ATOM 691 CA ARG 92 16.382 22.432 33.121 1.00 0.00 ATOM 692 CB ARG 92 17.802 22.097 33.546 1.00 0.00 ATOM 693 CG ARG 92 17.904 21.309 34.842 1.00 0.00 ATOM 694 CD ARG 92 19.349 20.914 35.123 1.00 0.00 ATOM 695 NE ARG 92 19.461 20.155 36.379 1.00 0.00 ATOM 696 CZ ARG 92 19.675 18.849 36.506 1.00 0.00 ATOM 697 NH1 ARG 92 19.765 18.079 35.435 1.00 0.00 ATOM 698 NH2 ARG 92 19.812 18.304 37.715 1.00 0.00 ATOM 699 O ARG 92 15.902 24.185 34.692 1.00 0.00 ATOM 700 C ARG 92 15.556 23.090 34.222 1.00 0.00 ATOM 701 N GLY 93 14.570 22.379 34.723 1.00 0.00 ATOM 702 CA GLY 93 13.725 22.937 35.763 1.00 0.00 ATOM 703 O GLY 93 13.918 20.956 37.079 1.00 0.00 ATOM 704 C GLY 93 13.672 22.155 37.050 1.00 0.00 ATOM 705 N GLU 94 13.310 22.935 38.140 1.00 0.00 ATOM 706 CA GLU 94 13.305 22.278 39.454 1.00 0.00 ATOM 707 CB GLU 94 13.859 23.182 40.539 1.00 0.00 ATOM 708 CG GLU 94 15.327 23.534 40.299 1.00 0.00 ATOM 709 CD GLU 94 16.138 23.753 41.582 1.00 0.00 ATOM 710 OE1 GLU 94 15.560 23.644 42.686 1.00 0.00 ATOM 711 OE2 GLU 94 17.356 23.994 41.444 1.00 0.00 ATOM 712 O GLU 94 12.004 20.908 40.822 1.00 0.00 ATOM 713 C GLU 94 11.986 21.774 39.970 1.00 0.00 ATOM 714 N THR 95 10.878 22.494 39.465 1.00 0.00 ATOM 715 CA THR 95 9.594 22.174 40.027 1.00 0.00 ATOM 716 CB THR 95 8.553 23.037 39.297 1.00 0.00 ATOM 717 CG2 THR 95 7.127 22.799 39.805 1.00 0.00 ATOM 718 OG1 THR 95 8.959 24.401 39.433 1.00 0.00 ATOM 719 O THR 95 8.703 20.093 40.892 1.00 0.00 ATOM 720 C THR 95 9.211 20.689 39.939 1.00 0.00 ATOM 721 N SER 96 9.297 20.129 38.748 1.00 0.00 ATOM 722 CA SER 96 8.865 18.738 38.532 1.00 0.00 ATOM 723 CB SER 96 7.791 18.753 37.454 1.00 0.00 ATOM 724 OG SER 96 7.238 17.454 37.259 1.00 0.00 ATOM 725 O SER 96 11.104 18.375 37.814 1.00 0.00 ATOM 726 C SER 96 10.043 17.847 38.149 1.00 0.00 ATOM 727 N VAL 97 9.932 16.563 38.486 1.00 0.00 ATOM 728 CA VAL 97 11.000 15.557 38.228 1.00 0.00 ATOM 729 CB VAL 97 11.406 14.819 39.529 1.00 0.00 ATOM 730 CG1 VAL 97 12.618 13.896 39.375 1.00 0.00 ATOM 731 CG2 VAL 97 11.716 15.759 40.680 1.00 0.00 ATOM 732 O VAL 97 9.369 14.747 36.660 1.00 0.00 ATOM 733 C VAL 97 10.506 14.558 37.153 1.00 0.00 TER END