PFRMAT TS TARGET T0409 AUTHOR 4008-1775-0004 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 New this year, we are also occasionally using ProteinShop to METHOD manipulate proteins by hand, to produce starting points for undertaker METHOD optimization. We expect this to be most useful in new-fold all-alpha METHOD proteins, where undertaker often gets trapped in poor local minima by METHOD extending helices too far. METHOD METHOD Another 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 The models for T0409 come primarily from our own methods---even the METHOD meta-server model is based mainly on SAM-T08-server_TS1 METHOD METHOD The core barrel domain did not vary much, and I never got really convincing METHOD models for the N-terminal helices. METHOD METHOD Model METHOD 1 T0409.try3-opt3.pdb optimized from our own models METHOD 2 T0409.MQAC1-opt3.pdb metaserver model, based mainly on SAM-T08-server_TS1 METHOD 3 T0409.try1-opt3.gromacs0.pdb initial, automatic model, tweaked with gromacs ot reduce clashes METHOD 4 T0409.undertaker-align.pdb model 1 # T0409-1q46A-t06-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5 METHOD 5 T0409.undertaker-align.pdb model 2 # T0409-2a19A-t06-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5 METHOD REMARK 6 REMARK 6 T0409 model 2 Fri Jun 6 05:29:56 2008 MODEL 2 PARENT N/A ATOM 1 N TYR 1 15.295 20.945 9.444 1.00 0.00 ATOM 2 CA TYR 1 14.247 22.006 9.335 1.00 0.00 ATOM 3 CB TYR 1 14.232 22.809 10.696 1.00 0.00 ATOM 4 CG TYR 1 13.081 23.779 10.911 1.00 0.00 ATOM 5 CD1 TYR 1 11.806 23.324 11.248 1.00 0.00 ATOM 6 CD2 TYR 1 13.278 25.153 10.798 1.00 0.00 ATOM 7 CE1 TYR 1 10.755 24.225 11.472 1.00 0.00 ATOM 8 CE2 TYR 1 12.240 26.057 11.017 1.00 0.00 ATOM 9 CZ TYR 1 10.981 25.587 11.353 1.00 0.00 ATOM 10 OH TYR 1 9.959 26.491 11.562 1.00 0.00 ATOM 11 O TYR 1 15.200 23.368 7.569 1.00 0.00 ATOM 12 C TYR 1 14.309 22.600 7.916 1.00 0.00 ATOM 13 N ARG 2 13.372 22.103 7.070 1.00 0.00 ATOM 14 CA ARG 2 13.356 22.456 5.659 1.00 0.00 ATOM 15 CB ARG 2 13.612 21.184 4.873 1.00 0.00 ATOM 16 CG ARG 2 13.612 21.354 3.395 1.00 0.00 ATOM 17 CD ARG 2 14.085 20.117 2.807 1.00 0.00 ATOM 18 NE ARG 2 14.237 20.224 1.379 1.00 0.00 ATOM 19 CZ ARG 2 13.455 19.622 0.479 1.00 0.00 ATOM 20 NH1 ARG 2 12.469 18.820 0.857 1.00 0.00 ATOM 21 NH2 ARG 2 13.702 19.799 -0.815 1.00 0.00 ATOM 22 O ARG 2 10.954 22.617 5.866 1.00 0.00 ATOM 23 C ARG 2 11.977 22.922 5.209 1.00 0.00 ATOM 24 N GLY 3 11.966 23.691 4.102 1.00 0.00 ATOM 25 CA GLY 3 10.721 24.211 3.574 1.00 0.00 ATOM 26 O GLY 3 11.047 26.160 4.952 1.00 0.00 ATOM 27 C GLY 3 10.275 25.494 4.245 1.00 0.00 ATOM 28 N PRO 4 9.000 25.804 4.027 1.00 0.00 ATOM 29 CA PRO 4 8.451 27.118 4.387 1.00 0.00 ATOM 30 CB PRO 4 7.002 27.059 3.895 1.00 0.00 ATOM 31 CG PRO 4 6.680 25.604 3.854 1.00 0.00 ATOM 32 CD PRO 4 7.950 24.906 3.451 1.00 0.00 ATOM 33 O PRO 4 8.658 28.597 6.268 1.00 0.00 ATOM 34 C PRO 4 8.513 27.428 5.885 1.00 0.00 ATOM 35 N GLU 5 8.455 26.407 6.678 1.00 0.00 ATOM 36 CA GLU 5 8.510 26.574 8.138 1.00 0.00 ATOM 37 CB GLU 5 8.380 25.240 8.859 1.00 0.00 ATOM 38 CG GLU 5 7.013 24.576 8.722 1.00 0.00 ATOM 39 CD GLU 5 6.673 24.220 7.288 1.00 0.00 ATOM 40 OE1 GLU 5 7.517 23.586 6.617 1.00 0.00 ATOM 41 OE2 GLU 5 5.558 24.564 6.840 1.00 0.00 ATOM 42 O GLU 5 9.835 28.121 9.411 1.00 0.00 ATOM 43 C GLU 5 9.824 27.241 8.546 1.00 0.00 ATOM 44 N ALA 6 10.899 26.877 7.920 1.00 0.00 ATOM 45 CA ALA 6 12.213 27.422 8.233 1.00 0.00 ATOM 46 CB ALA 6 13.291 26.691 7.478 1.00 0.00 ATOM 47 O ALA 6 12.911 29.710 8.526 1.00 0.00 ATOM 48 C ALA 6 12.304 28.895 7.826 1.00 0.00 ATOM 49 N PHE 7 11.664 29.235 6.727 1.00 0.00 ATOM 50 CA PHE 7 11.680 30.613 6.244 1.00 0.00 ATOM 51 CB PHE 7 10.922 30.727 4.916 1.00 0.00 ATOM 52 CG PHE 7 10.921 32.118 4.354 1.00 0.00 ATOM 53 CD1 PHE 7 12.036 32.609 3.686 1.00 0.00 ATOM 54 CD2 PHE 7 9.831 32.958 4.552 1.00 0.00 ATOM 55 CE1 PHE 7 12.068 33.924 3.224 1.00 0.00 ATOM 56 CE2 PHE 7 9.857 34.275 4.096 1.00 0.00 ATOM 57 CZ PHE 7 10.979 34.755 3.431 1.00 0.00 ATOM 58 O PHE 7 11.630 32.649 7.462 1.00 0.00 ATOM 59 C PHE 7 11.111 31.553 7.250 1.00 0.00 ATOM 60 N LEU 8 10.025 31.134 7.893 1.00 0.00 ATOM 61 CA LEU 8 9.379 31.962 8.904 1.00 0.00 ATOM 62 CB LEU 8 8.107 31.289 9.463 1.00 0.00 ATOM 63 CG LEU 8 6.876 31.234 8.557 1.00 0.00 ATOM 64 CD1 LEU 8 5.761 30.457 9.244 1.00 0.00 ATOM 65 CD2 LEU 8 6.427 32.655 8.238 1.00 0.00 ATOM 66 O LEU 8 10.060 33.262 10.789 1.00 0.00 ATOM 67 C LEU 8 10.313 32.312 10.053 1.00 0.00 ATOM 68 N LYS 9 11.386 31.558 10.218 1.00 0.00 ATOM 69 CA LYS 9 12.327 31.839 11.296 1.00 0.00 ATOM 70 CB LYS 9 12.835 30.623 11.982 1.00 0.00 ATOM 71 CG LYS 9 11.748 29.663 12.450 1.00 0.00 ATOM 72 CD LYS 9 10.471 30.310 12.965 1.00 0.00 ATOM 73 CE LYS 9 9.347 29.282 13.188 1.00 0.00 ATOM 74 NZ LYS 9 9.636 28.319 14.341 1.00 0.00 ATOM 75 O LYS 9 14.259 33.240 11.551 1.00 0.00 ATOM 76 C LYS 9 13.649 32.441 10.837 1.00 0.00 ATOM 77 N LEU 10 14.135 31.976 9.690 1.00 0.00 ATOM 78 CA LEU 10 15.399 32.444 9.132 1.00 0.00 ATOM 79 CB LEU 10 15.899 31.479 8.054 1.00 0.00 ATOM 80 CG LEU 10 16.157 30.032 8.487 1.00 0.00 ATOM 81 CD1 LEU 10 16.661 29.240 7.296 1.00 0.00 ATOM 82 CD2 LEU 10 17.172 29.994 9.621 1.00 0.00 ATOM 83 O LEU 10 14.372 34.067 7.699 1.00 0.00 ATOM 84 C LEU 10 15.312 33.798 8.447 1.00 0.00 ATOM 85 N PRO 11 16.300 34.660 8.642 1.00 0.00 ATOM 86 CA PRO 11 16.351 35.990 8.031 1.00 0.00 ATOM 87 CB PRO 11 17.404 36.722 8.833 1.00 0.00 ATOM 88 CG PRO 11 18.264 35.630 9.397 1.00 0.00 ATOM 89 CD PRO 11 17.247 34.592 9.810 1.00 0.00 ATOM 90 O PRO 11 17.356 34.776 6.223 1.00 0.00 ATOM 91 C PRO 11 16.814 35.824 6.581 1.00 0.00 ATOM 92 N LYS 12 16.589 36.815 5.685 1.00 0.00 ATOM 93 CA LYS 12 17.019 36.709 4.288 1.00 0.00 ATOM 94 CB LYS 12 16.621 37.962 3.506 1.00 0.00 ATOM 95 CG LYS 12 15.128 38.087 3.254 1.00 0.00 ATOM 96 CD LYS 12 14.801 39.355 2.482 1.00 0.00 ATOM 97 CE LYS 12 13.307 39.480 2.235 1.00 0.00 ATOM 98 NZ LYS 12 12.968 40.734 1.505 1.00 0.00 ATOM 99 O LYS 12 18.982 35.920 3.156 1.00 0.00 ATOM 100 C LYS 12 18.525 36.534 4.119 1.00 0.00 ATOM 101 N ASP 13 19.295 37.077 5.058 1.00 0.00 ATOM 102 CA ASP 13 20.757 36.970 5.001 1.00 0.00 ATOM 103 CB ASP 13 21.396 37.696 6.187 1.00 0.00 ATOM 104 CG ASP 13 21.291 39.204 6.070 1.00 0.00 ATOM 105 OD1 ASP 13 20.932 39.693 4.978 1.00 0.00 ATOM 106 OD2 ASP 13 21.569 39.898 7.072 1.00 0.00 ATOM 107 O ASP 13 22.401 35.250 4.694 1.00 0.00 ATOM 108 C ASP 13 21.251 35.527 5.036 1.00 0.00 ATOM 109 N LEU 14 20.380 34.612 5.447 1.00 0.00 ATOM 110 CA LEU 14 20.743 33.204 5.516 1.00 0.00 ATOM 111 CB LEU 14 19.756 32.381 6.331 1.00 0.00 ATOM 112 CG LEU 14 20.018 32.506 7.830 1.00 0.00 ATOM 113 CD1 LEU 14 18.799 32.140 8.630 1.00 0.00 ATOM 114 CD2 LEU 14 21.232 31.668 8.229 1.00 0.00 ATOM 115 O LEU 14 21.779 31.819 3.863 1.00 0.00 ATOM 116 C LEU 14 20.830 32.550 4.153 1.00 0.00 ATOM 117 N LYS 15 19.838 32.811 3.307 1.00 0.00 ATOM 118 CA LYS 15 19.817 32.238 1.966 1.00 0.00 ATOM 119 CB LYS 15 18.344 32.403 1.381 1.00 0.00 ATOM 120 CG LYS 15 17.240 31.631 2.077 1.00 0.00 ATOM 121 CD LYS 15 15.933 31.840 1.329 1.00 0.00 ATOM 122 CE LYS 15 14.765 31.157 2.008 1.00 0.00 ATOM 123 NZ LYS 15 13.496 31.463 1.290 1.00 0.00 ATOM 124 O LYS 15 21.380 32.041 0.180 1.00 0.00 ATOM 125 C LYS 15 20.945 32.726 1.106 1.00 0.00 ATOM 126 N ASP 16 21.433 33.927 1.404 1.00 0.00 ATOM 127 CA ASP 16 22.532 34.507 0.641 1.00 0.00 ATOM 128 CB ASP 16 22.871 35.945 1.042 1.00 0.00 ATOM 129 CG ASP 16 21.971 36.986 0.369 1.00 0.00 ATOM 130 OD1 ASP 16 21.175 36.642 -0.535 1.00 0.00 ATOM 131 OD2 ASP 16 22.060 38.175 0.768 1.00 0.00 ATOM 132 O ASP 16 24.679 33.767 -0.157 1.00 0.00 ATOM 133 C ASP 16 23.813 33.668 0.719 1.00 0.00 ATOM 134 N ARG 17 23.956 32.868 1.773 1.00 0.00 ATOM 135 CA ARG 17 25.200 32.125 2.030 1.00 0.00 ATOM 136 CB ARG 17 25.772 32.500 3.414 1.00 0.00 ATOM 137 CG ARG 17 26.706 33.756 3.451 1.00 0.00 ATOM 138 CD ARG 17 27.237 34.061 4.866 1.00 0.00 ATOM 139 NE ARG 17 28.274 33.102 5.298 1.00 0.00 ATOM 140 CZ ARG 17 28.745 32.947 6.543 1.00 0.00 ATOM 141 NH1 ARG 17 28.304 33.684 7.565 1.00 0.00 ATOM 142 NH2 ARG 17 29.670 32.024 6.772 1.00 0.00 ATOM 143 O ARG 17 24.124 30.078 2.665 1.00 0.00 ATOM 144 C ARG 17 24.933 30.628 1.918 1.00 0.00 ATOM 145 N GLU 18 25.613 29.971 0.984 1.00 0.00 ATOM 146 CA GLU 18 25.437 28.524 0.784 1.00 0.00 ATOM 147 CB GLU 18 26.155 28.060 -0.451 1.00 0.00 ATOM 148 CG GLU 18 25.416 28.544 -1.707 1.00 0.00 ATOM 149 CD GLU 18 25.690 29.984 -2.094 1.00 0.00 ATOM 150 OE1 GLU 18 26.555 30.636 -1.488 1.00 0.00 ATOM 151 OE2 GLU 18 25.016 30.487 -3.027 1.00 0.00 ATOM 152 O GLU 18 25.199 26.797 2.431 1.00 0.00 ATOM 153 C GLU 18 25.872 27.743 2.018 1.00 0.00 ATOM 154 N ALA 19 26.996 28.141 2.605 1.00 0.00 ATOM 155 CA ALA 19 27.505 27.468 3.794 1.00 0.00 ATOM 156 CB ALA 19 28.882 28.028 4.116 1.00 0.00 ATOM 157 O ALA 19 26.220 26.718 5.677 1.00 0.00 ATOM 158 C ALA 19 26.535 27.662 4.958 1.00 0.00 ATOM 159 N LEU 20 25.982 28.866 5.071 1.00 0.00 ATOM 160 CA LEU 20 25.040 29.177 6.139 1.00 0.00 ATOM 161 CB LEU 20 24.854 30.722 6.165 1.00 0.00 ATOM 162 CG LEU 20 23.993 31.302 7.304 1.00 0.00 ATOM 163 CD1 LEU 20 24.447 30.828 8.683 1.00 0.00 ATOM 164 CD2 LEU 20 24.010 32.807 7.248 1.00 0.00 ATOM 165 O LEU 20 23.142 27.962 6.968 1.00 0.00 ATOM 166 C LEU 20 23.700 28.453 5.989 1.00 0.00 ATOM 167 N GLN 21 23.180 28.427 4.757 1.00 0.00 ATOM 168 CA GLN 21 21.899 27.774 4.511 1.00 0.00 ATOM 169 CB GLN 21 21.465 27.857 3.085 1.00 0.00 ATOM 170 CG GLN 21 20.094 27.276 2.883 1.00 0.00 ATOM 171 CD GLN 21 19.491 27.628 1.551 1.00 0.00 ATOM 172 OE1 GLN 21 20.085 28.349 0.736 1.00 0.00 ATOM 173 NE2 GLN 21 18.303 27.115 1.314 1.00 0.00 ATOM 174 O GLN 21 21.020 25.731 5.425 1.00 0.00 ATOM 175 C GLN 21 21.963 26.289 4.859 1.00 0.00 ATOM 176 N ASP 22 23.075 25.641 4.516 1.00 0.00 ATOM 177 CA ASP 22 23.230 24.221 4.811 1.00 0.00 ATOM 178 CB ASP 22 24.546 23.709 4.224 1.00 0.00 ATOM 179 CG ASP 22 24.504 23.589 2.712 1.00 0.00 ATOM 180 OD1 ASP 22 23.395 23.671 2.142 1.00 0.00 ATOM 181 OD2 ASP 22 25.577 23.410 2.100 1.00 0.00 ATOM 182 O ASP 22 22.588 23.062 6.810 1.00 0.00 ATOM 183 C ASP 22 23.244 23.974 6.318 1.00 0.00 ATOM 184 N ILE 23 23.956 24.819 7.052 1.00 0.00 ATOM 185 CA ILE 23 24.032 24.673 8.500 1.00 0.00 ATOM 186 CB ILE 23 24.976 25.718 9.122 1.00 0.00 ATOM 187 CG1 ILE 23 26.423 25.448 8.702 1.00 0.00 ATOM 188 CG2 ILE 23 24.898 25.667 10.640 1.00 0.00 ATOM 189 CD1 ILE 23 27.378 26.568 9.048 1.00 0.00 ATOM 190 O ILE 23 22.256 24.080 9.998 1.00 0.00 ATOM 191 C ILE 23 22.640 24.835 9.109 1.00 0.00 ATOM 192 N MET 24 21.946 25.819 8.644 1.00 0.00 ATOM 193 CA MET 24 20.623 26.085 9.197 1.00 0.00 ATOM 194 CB MET 24 20.011 27.323 8.616 1.00 0.00 ATOM 195 CG MET 24 20.823 28.576 8.908 1.00 0.00 ATOM 196 SD MET 24 21.414 28.723 10.651 1.00 0.00 ATOM 197 CE MET 24 19.734 28.759 11.415 1.00 0.00 ATOM 198 O MET 24 18.737 24.704 9.719 1.00 0.00 ATOM 199 C MET 24 19.644 24.947 8.925 1.00 0.00 ATOM 200 N GLN 25 19.736 24.344 7.744 1.00 0.00 ATOM 201 CA GLN 25 18.841 23.244 7.398 1.00 0.00 ATOM 202 CB GLN 25 19.067 22.805 5.951 1.00 0.00 ATOM 203 CG GLN 25 18.575 23.800 4.914 1.00 0.00 ATOM 204 CD GLN 25 18.934 23.395 3.498 1.00 0.00 ATOM 205 OE1 GLN 25 19.624 22.399 3.283 1.00 0.00 ATOM 206 NE2 GLN 25 18.463 24.168 2.525 1.00 0.00 ATOM 207 O GLN 25 18.176 21.525 8.932 1.00 0.00 ATOM 208 C GLN 25 19.097 22.067 8.330 1.00 0.00 ATOM 209 N ASP 26 20.377 21.714 8.451 1.00 0.00 ATOM 210 CA ASP 26 20.701 20.588 9.313 1.00 0.00 ATOM 211 CB ASP 26 22.188 20.241 9.198 1.00 0.00 ATOM 212 CG ASP 26 22.533 19.590 7.874 1.00 0.00 ATOM 213 OD1 ASP 26 21.599 19.195 7.144 1.00 0.00 ATOM 214 OD2 ASP 26 23.736 19.474 7.565 1.00 0.00 ATOM 215 O ASP 26 19.958 19.969 11.509 1.00 0.00 ATOM 216 C ASP 26 20.390 20.864 10.781 1.00 0.00 ATOM 217 N ILE 27 20.610 22.101 11.213 1.00 0.00 ATOM 218 CA ILE 27 20.345 22.478 12.598 1.00 0.00 ATOM 219 CB ILE 27 21.656 22.994 13.222 1.00 0.00 ATOM 220 CG1 ILE 27 22.582 21.796 13.395 1.00 0.00 ATOM 221 CG2 ILE 27 21.395 23.681 14.565 1.00 0.00 ATOM 222 CD1 ILE 27 23.983 22.143 13.866 1.00 0.00 ATOM 223 O ILE 27 19.598 24.622 11.914 1.00 0.00 ATOM 224 C ILE 27 19.464 23.676 12.692 1.00 0.00 ATOM 225 N GLY 28 18.646 23.719 13.738 1.00 0.00 ATOM 226 CA GLY 28 17.737 24.842 13.942 1.00 0.00 ATOM 227 O GLY 28 19.425 26.003 15.188 1.00 0.00 ATOM 228 C GLY 28 18.443 26.093 14.451 1.00 0.00 ATOM 229 N ASN 29 17.901 27.260 14.113 1.00 0.00 ATOM 230 CA ASN 29 18.492 28.523 14.544 1.00 0.00 ATOM 231 CB ASN 29 18.155 29.616 13.474 1.00 0.00 ATOM 232 CG ASN 29 19.072 30.815 13.450 1.00 0.00 ATOM 233 ND2 ASN 29 18.731 31.757 12.583 1.00 0.00 ATOM 234 OD1 ASN 29 20.013 30.938 14.247 1.00 0.00 ATOM 235 O ASN 29 17.082 28.447 16.453 1.00 0.00 ATOM 236 C ASN 29 18.115 28.879 15.970 1.00 0.00 ATOM 237 N SER 30 18.921 29.677 16.634 1.00 0.00 ATOM 238 CA SER 30 18.566 30.219 17.943 1.00 0.00 ATOM 239 CB SER 30 19.728 31.032 18.519 1.00 0.00 ATOM 240 OG SER 30 19.379 31.611 19.766 1.00 0.00 ATOM 241 O SER 30 17.023 31.619 16.712 1.00 0.00 ATOM 242 C SER 30 17.257 31.037 17.772 1.00 0.00 ATOM 243 N ASP 31 16.425 31.065 18.808 1.00 0.00 ATOM 244 CA ASP 31 15.169 31.802 18.748 1.00 0.00 ATOM 245 CB ASP 31 15.436 33.206 18.195 1.00 0.00 ATOM 246 CG ASP 31 16.293 34.044 19.123 1.00 0.00 ATOM 247 OD1 ASP 31 16.441 33.661 20.303 1.00 0.00 ATOM 248 OD2 ASP 31 16.816 35.084 18.671 1.00 0.00 ATOM 249 O ASP 31 12.946 31.761 17.826 1.00 0.00 ATOM 250 C ASP 31 14.067 31.224 17.849 1.00 0.00 ATOM 251 N ASP 32 14.377 30.126 17.148 1.00 0.00 ATOM 252 CA ASP 32 13.378 29.413 16.340 1.00 0.00 ATOM 253 CB ASP 32 14.057 28.385 15.434 1.00 0.00 ATOM 254 CG ASP 32 14.749 29.023 14.247 1.00 0.00 ATOM 255 OD1 ASP 32 14.541 30.232 14.017 1.00 0.00 ATOM 256 OD2 ASP 32 15.500 28.313 13.544 1.00 0.00 ATOM 257 O ASP 32 12.910 27.902 18.108 1.00 0.00 ATOM 258 C ASP 32 12.446 28.634 17.237 1.00 0.00 ATOM 259 N ILE 33 11.171 28.615 16.871 1.00 0.00 ATOM 260 CA ILE 33 10.194 27.778 17.560 1.00 0.00 ATOM 261 CB ILE 33 8.824 28.492 17.582 1.00 0.00 ATOM 262 CG1 ILE 33 8.950 29.828 18.266 1.00 0.00 ATOM 263 CG2 ILE 33 7.746 27.633 18.172 1.00 0.00 ATOM 264 CD1 ILE 33 7.714 30.613 18.274 1.00 0.00 ATOM 265 O ILE 33 9.828 26.340 15.652 1.00 0.00 ATOM 266 C ILE 33 10.129 26.418 16.850 1.00 0.00 ATOM 267 N LEU 34 10.266 25.339 17.601 1.00 0.00 ATOM 268 CA LEU 34 10.386 24.025 16.976 1.00 0.00 ATOM 269 CB LEU 34 11.835 23.527 17.049 1.00 0.00 ATOM 270 CG LEU 34 12.874 24.423 16.378 1.00 0.00 ATOM 271 CD1 LEU 34 14.272 23.928 16.691 1.00 0.00 ATOM 272 CD2 LEU 34 12.620 24.454 14.880 1.00 0.00 ATOM 273 O LEU 34 9.119 23.107 18.809 1.00 0.00 ATOM 274 C LEU 34 9.424 23.028 17.607 1.00 0.00 ATOM 275 N ALA 35 8.942 22.095 16.787 1.00 0.00 ATOM 276 CA ALA 35 8.019 21.051 17.246 1.00 0.00 ATOM 277 CB ALA 35 6.930 20.811 16.202 1.00 0.00 ATOM 278 O ALA 35 9.477 19.267 16.751 1.00 0.00 ATOM 279 C ALA 35 8.800 19.813 17.611 1.00 0.00 ATOM 280 N ALA 36 8.693 19.439 18.864 1.00 0.00 ATOM 281 CA ALA 36 9.415 18.284 19.383 1.00 0.00 ATOM 282 CB ALA 36 10.326 18.712 20.520 1.00 0.00 ATOM 283 O ALA 36 7.283 17.453 20.166 1.00 0.00 ATOM 284 C ALA 36 8.465 17.200 19.891 1.00 0.00 ATOM 285 N VAL 37 9.001 15.996 19.996 1.00 0.00 ATOM 286 CA VAL 37 8.329 14.921 20.651 1.00 0.00 ATOM 287 CB VAL 37 8.103 13.733 19.697 1.00 0.00 ATOM 288 CG1 VAL 37 7.427 12.583 20.428 1.00 0.00 ATOM 289 CG2 VAL 37 7.219 14.147 18.530 1.00 0.00 ATOM 290 O VAL 37 10.445 14.301 21.646 1.00 0.00 ATOM 291 C VAL 37 9.221 14.476 21.811 1.00 0.00 ATOM 292 N VAL 38 8.614 14.351 22.990 1.00 0.00 ATOM 293 CA VAL 38 9.361 14.105 24.218 1.00 0.00 ATOM 294 CB VAL 38 8.530 14.382 25.454 1.00 0.00 ATOM 295 CG1 VAL 38 9.324 14.003 26.700 1.00 0.00 ATOM 296 CG2 VAL 38 8.127 15.859 25.497 1.00 0.00 ATOM 297 O VAL 38 8.855 11.754 24.184 1.00 0.00 ATOM 298 C VAL 38 9.727 12.622 24.326 1.00 0.00 ATOM 299 N LEU 39 11.017 12.358 24.578 1.00 0.00 ATOM 300 CA LEU 39 11.545 10.998 24.665 1.00 0.00 ATOM 301 CB LEU 39 12.919 10.972 23.956 1.00 0.00 ATOM 302 CG LEU 39 12.927 11.160 22.433 1.00 0.00 ATOM 303 CD1 LEU 39 14.338 10.931 21.892 1.00 0.00 ATOM 304 CD2 LEU 39 11.925 10.227 21.768 1.00 0.00 ATOM 305 O LEU 39 11.459 9.313 26.374 1.00 0.00 ATOM 306 C LEU 39 11.719 10.489 26.116 1.00 0.00 ATOM 307 N SER 40 12.296 11.325 26.982 1.00 0.00 ATOM 308 CA SER 40 12.766 10.898 28.311 1.00 0.00 ATOM 309 CB SER 40 14.162 10.285 28.173 1.00 0.00 ATOM 310 OG SER 40 14.685 9.917 29.437 1.00 0.00 ATOM 311 O SER 40 13.191 13.211 28.823 1.00 0.00 ATOM 312 C SER 40 12.851 12.105 29.256 1.00 0.00 ATOM 313 N ALA 41 12.499 11.893 30.527 1.00 0.00 ATOM 314 CA ALA 41 12.668 12.904 31.576 1.00 0.00 ATOM 315 CB ALA 41 11.426 12.855 32.446 1.00 0.00 ATOM 316 O ALA 41 14.173 11.497 32.839 1.00 0.00 ATOM 317 C ALA 41 13.963 12.608 32.346 1.00 0.00 ATOM 318 N THR 42 14.864 13.586 32.447 1.00 0.00 ATOM 319 CA THR 42 16.125 13.443 33.175 1.00 0.00 ATOM 320 CB THR 42 17.383 13.600 32.302 1.00 0.00 ATOM 321 CG2 THR 42 17.385 12.572 31.182 1.00 0.00 ATOM 322 OG1 THR 42 17.411 14.912 31.728 1.00 0.00 ATOM 323 O THR 42 15.493 15.654 34.008 1.00 0.00 ATOM 324 C THR 42 16.201 14.637 34.159 1.00 0.00 ATOM 325 N PRO 43 17.118 14.532 35.111 1.00 0.00 ATOM 326 CA PRO 43 17.181 15.592 36.141 1.00 0.00 ATOM 327 CB PRO 43 18.389 15.154 37.001 1.00 0.00 ATOM 328 CG PRO 43 18.284 13.630 36.959 1.00 0.00 ATOM 329 CD PRO 43 17.969 13.352 35.451 1.00 0.00 ATOM 330 O PRO 43 16.758 17.956 36.107 1.00 0.00 ATOM 331 C PRO 43 17.385 17.015 35.624 1.00 0.00 ATOM 332 N GLY 44 18.271 17.233 34.616 1.00 0.00 ATOM 333 CA GLY 44 18.524 18.547 34.048 1.00 0.00 ATOM 334 O GLY 44 17.186 20.253 33.048 1.00 0.00 ATOM 335 C GLY 44 17.452 19.024 33.084 1.00 0.00 ATOM 336 N ALA 45 16.599 18.134 32.611 1.00 0.00 ATOM 337 CA ALA 45 15.528 18.455 31.684 1.00 0.00 ATOM 338 CB ALA 45 16.185 19.212 30.526 1.00 0.00 ATOM 339 O ALA 45 14.786 16.196 31.586 1.00 0.00 ATOM 340 C ALA 45 14.865 17.287 31.020 1.00 0.00 ATOM 341 N VAL 46 14.333 17.518 29.824 1.00 0.00 ATOM 342 CA VAL 46 13.662 16.459 29.078 1.00 0.00 ATOM 343 CB VAL 46 12.161 16.781 28.897 1.00 0.00 ATOM 344 CG1 VAL 46 11.509 15.740 28.009 1.00 0.00 ATOM 345 CG2 VAL 46 11.470 16.813 30.245 1.00 0.00 ATOM 346 O VAL 46 14.479 17.293 26.992 1.00 0.00 ATOM 347 C VAL 46 14.305 16.308 27.725 1.00 0.00 ATOM 348 N GLU 47 14.668 15.073 27.402 1.00 0.00 ATOM 349 CA GLU 47 15.195 14.759 26.093 1.00 0.00 ATOM 350 CB GLU 47 15.925 13.415 26.117 1.00 0.00 ATOM 351 CG GLU 47 16.549 13.026 24.787 1.00 0.00 ATOM 352 CD GLU 47 17.265 11.689 24.847 1.00 0.00 ATOM 353 OE1 GLU 47 17.235 11.047 25.917 1.00 0.00 ATOM 354 OE2 GLU 47 17.857 11.286 23.825 1.00 0.00 ATOM 355 O GLU 47 12.983 14.117 25.399 1.00 0.00 ATOM 356 C GLU 47 14.026 14.755 25.115 1.00 0.00 ATOM 357 N ALA 48 14.199 15.430 24.046 1.00 0.00 ATOM 358 CA ALA 48 13.189 15.486 23.010 1.00 0.00 ATOM 359 CB ALA 48 12.486 16.833 22.967 1.00 0.00 ATOM 360 O ALA 48 15.054 15.333 21.500 1.00 0.00 ATOM 361 C ALA 48 13.841 15.247 21.643 1.00 0.00 ATOM 362 N PHE 49 13.043 14.909 20.697 1.00 0.00 ATOM 363 CA PHE 49 13.460 14.783 19.311 1.00 0.00 ATOM 364 CB PHE 49 12.970 13.471 18.707 1.00 0.00 ATOM 365 CG PHE 49 13.165 13.373 17.225 1.00 0.00 ATOM 366 CD1 PHE 49 14.392 12.968 16.722 1.00 0.00 ATOM 367 CD2 PHE 49 12.125 13.685 16.340 1.00 0.00 ATOM 368 CE1 PHE 49 14.596 12.852 15.365 1.00 0.00 ATOM 369 CE2 PHE 49 12.322 13.581 14.966 1.00 0.00 ATOM 370 CZ PHE 49 13.567 13.165 14.473 1.00 0.00 ATOM 371 O PHE 49 11.665 16.207 18.645 1.00 0.00 ATOM 372 C PHE 49 12.865 15.950 18.516 1.00 0.00 ATOM 373 N ARG 50 13.671 16.651 17.707 1.00 0.00 ATOM 374 CA ARG 50 13.117 17.743 16.872 1.00 0.00 ATOM 375 CB ARG 50 14.207 18.758 16.595 1.00 0.00 ATOM 376 CG ARG 50 13.713 19.866 15.636 1.00 0.00 ATOM 377 CD ARG 50 14.779 20.927 15.395 1.00 0.00 ATOM 378 NE ARG 50 15.898 20.452 14.587 1.00 0.00 ATOM 379 CZ ARG 50 15.892 20.357 13.261 1.00 0.00 ATOM 380 NH1 ARG 50 14.815 20.701 12.568 1.00 0.00 ATOM 381 NH2 ARG 50 16.977 19.935 12.619 1.00 0.00 ATOM 382 O ARG 50 13.302 16.383 14.929 1.00 0.00 ATOM 383 C ARG 50 12.570 17.160 15.578 1.00 0.00 ATOM 384 N LYS 51 11.263 17.296 15.388 1.00 0.00 ATOM 385 CA LYS 51 10.551 16.517 14.376 1.00 0.00 ATOM 386 CB LYS 51 9.077 16.921 14.338 1.00 0.00 ATOM 387 CG LYS 51 8.226 16.012 13.454 1.00 0.00 ATOM 388 CD LYS 51 6.744 16.274 13.675 1.00 0.00 ATOM 389 CE LYS 51 6.286 17.594 13.082 1.00 0.00 ATOM 390 NZ LYS 51 6.202 17.530 11.599 1.00 0.00 ATOM 391 O LYS 51 11.190 15.815 12.165 1.00 0.00 ATOM 392 C LYS 51 11.148 16.746 12.995 1.00 0.00 ATOM 393 N ASN 52 11.645 17.950 12.749 1.00 0.00 ATOM 394 CA ASN 52 12.204 18.307 11.455 1.00 0.00 ATOM 395 CB ASN 52 11.803 19.724 11.083 1.00 0.00 ATOM 396 CG ASN 52 10.383 19.793 10.542 1.00 0.00 ATOM 397 ND2 ASN 52 9.443 20.201 11.373 1.00 0.00 ATOM 398 OD1 ASN 52 10.141 19.447 9.384 1.00 0.00 ATOM 399 O ASN 52 14.348 18.563 10.425 1.00 0.00 ATOM 400 C ASN 52 13.712 18.128 11.380 1.00 0.00 ATOM 401 N GLY 53 14.259 17.477 12.396 1.00 0.00 ATOM 402 CA GLY 53 15.678 17.152 12.415 1.00 0.00 ATOM 403 O GLY 53 15.313 15.170 13.735 1.00 0.00 ATOM 404 C GLY 53 16.033 16.147 13.504 1.00 0.00 ATOM 405 N GLU 54 17.477 16.193 14.740 1.00 0.00 ATOM 406 CA GLU 54 17.973 15.340 15.817 1.00 0.00 ATOM 407 CB GLU 54 19.464 15.718 16.106 1.00 0.00 ATOM 408 CG GLU 54 20.401 15.738 14.894 1.00 0.00 ATOM 409 CD GLU 54 20.627 14.363 14.282 1.00 0.00 ATOM 410 OE1 GLU 54 20.074 13.363 14.790 1.00 0.00 ATOM 411 OE2 GLU 54 21.364 14.280 13.267 1.00 0.00 ATOM 412 O GLU 54 16.457 16.216 17.517 1.00 0.00 ATOM 413 C GLU 54 17.541 15.670 17.265 1.00 0.00 ATOM 414 N THR 55 18.433 15.410 18.210 1.00 0.00 ATOM 415 CA THR 55 18.104 15.448 19.614 1.00 0.00 ATOM 416 CB THR 55 18.978 14.449 20.396 1.00 0.00 ATOM 417 CG2 THR 55 18.606 14.435 21.866 1.00 0.00 ATOM 418 OG1 THR 55 18.791 13.135 19.853 1.00 0.00 ATOM 419 O THR 55 19.248 17.517 20.021 1.00 0.00 ATOM 420 C THR 55 18.266 16.814 20.272 1.00 0.00 ATOM 421 N ILE 56 17.354 17.150 21.178 1.00 0.00 ATOM 422 CA ILE 56 17.412 18.430 21.871 1.00 0.00 ATOM 423 CB ILE 56 16.397 19.464 21.353 1.00 0.00 ATOM 424 CG1 ILE 56 14.968 18.932 21.504 1.00 0.00 ATOM 425 CG2 ILE 56 16.643 19.768 19.884 1.00 0.00 ATOM 426 CD1 ILE 56 13.899 19.964 21.225 1.00 0.00 ATOM 427 O ILE 56 16.474 17.149 23.662 1.00 0.00 ATOM 428 C ILE 56 17.032 18.193 23.321 1.00 0.00 ATOM 429 N ARG 57 17.295 19.180 24.170 1.00 0.00 ATOM 430 CA ARG 57 16.968 19.064 25.588 1.00 0.00 ATOM 431 CB ARG 57 18.229 18.713 26.383 1.00 0.00 ATOM 432 CG ARG 57 18.965 17.459 25.909 1.00 0.00 ATOM 433 CD ARG 57 20.138 17.215 26.848 1.00 0.00 ATOM 434 NE ARG 57 21.182 18.220 26.626 1.00 0.00 ATOM 435 CZ ARG 57 22.367 18.211 27.218 1.00 0.00 ATOM 436 NH1 ARG 57 22.698 17.249 28.083 1.00 0.00 ATOM 437 NH2 ARG 57 23.213 19.184 26.925 1.00 0.00 ATOM 438 O ARG 57 16.851 21.441 25.995 1.00 0.00 ATOM 439 C ARG 57 16.292 20.341 26.116 1.00 0.00 ATOM 440 N ILE 58 15.096 20.161 26.661 1.00 0.00 ATOM 441 CA ILE 58 14.385 21.309 27.219 1.00 0.00 ATOM 442 CB ILE 58 12.859 21.198 26.894 1.00 0.00 ATOM 443 CG1 ILE 58 12.150 22.517 27.200 1.00 0.00 ATOM 444 CG2 ILE 58 12.246 20.041 27.697 1.00 0.00 ATOM 445 CD1 ILE 58 10.691 22.543 26.745 1.00 0.00 ATOM 446 O ILE 58 14.758 20.451 29.420 1.00 0.00 ATOM 447 C ILE 58 14.905 21.401 28.649 1.00 0.00 ATOM 448 N THR 59 15.555 22.553 29.026 1.00 0.00 ATOM 449 CA THR 59 16.122 22.690 30.367 1.00 0.00 ATOM 450 CB THR 59 16.926 24.000 30.464 1.00 0.00 ATOM 451 CG2 THR 59 18.139 23.952 29.549 1.00 0.00 ATOM 452 OG1 THR 59 16.096 25.103 30.076 1.00 0.00 ATOM 453 O THR 59 13.889 23.043 31.133 1.00 0.00 ATOM 454 C THR 59 15.037 22.715 31.426 1.00 0.00 ATOM 455 N GLY 60 15.418 22.314 32.637 1.00 0.00 ATOM 456 CA GLY 60 14.566 22.299 33.842 1.00 0.00 ATOM 457 O GLY 60 12.816 23.779 34.561 1.00 0.00 ATOM 458 C GLY 60 13.998 23.674 34.212 1.00 0.00 ATOM 459 N ASP 61 14.855 24.721 34.145 1.00 0.00 ATOM 460 CA ASP 61 14.397 26.026 34.566 1.00 0.00 ATOM 461 CB ASP 61 15.576 27.015 34.605 1.00 0.00 ATOM 462 CG ASP 61 16.605 26.687 35.670 1.00 0.00 ATOM 463 OD1 ASP 61 17.748 27.224 35.567 1.00 0.00 ATOM 464 OD2 ASP 61 16.318 25.926 36.608 1.00 0.00 ATOM 465 O ASP 61 12.285 27.086 34.153 1.00 0.00 ATOM 466 C ASP 61 13.289 26.562 33.666 1.00 0.00 ATOM 467 N GLY 62 13.464 26.418 32.357 1.00 0.00 ATOM 468 CA GLY 62 12.471 26.890 31.412 1.00 0.00 ATOM 469 O GLY 62 10.093 26.726 31.335 1.00 0.00 ATOM 470 C GLY 62 11.161 26.155 31.523 1.00 0.00 ATOM 471 N LEU 63 11.230 24.849 31.787 1.00 0.00 ATOM 472 CA LEU 63 10.012 24.091 31.938 1.00 0.00 ATOM 473 CB LEU 63 10.272 22.602 32.001 1.00 0.00 ATOM 474 CG LEU 63 10.808 22.016 30.696 1.00 0.00 ATOM 475 CD1 LEU 63 11.426 20.654 30.962 1.00 0.00 ATOM 476 CD2 LEU 63 9.708 21.897 29.650 1.00 0.00 ATOM 477 O LEU 63 8.017 24.631 33.156 1.00 0.00 ATOM 478 C LEU 63 9.245 24.575 33.169 1.00 0.00 ATOM 479 N LYS 64 9.973 24.879 34.257 1.00 0.00 ATOM 480 CA LYS 64 9.309 25.345 35.466 1.00 0.00 ATOM 481 CB LYS 64 10.252 25.780 36.523 1.00 0.00 ATOM 482 CG LYS 64 9.587 26.164 37.836 1.00 0.00 ATOM 483 CD LYS 64 10.628 26.462 38.910 1.00 0.00 ATOM 484 CE LYS 64 9.984 26.902 40.219 1.00 0.00 ATOM 485 NZ LYS 64 9.125 25.838 40.810 1.00 0.00 ATOM 486 O LYS 64 7.336 26.732 35.442 1.00 0.00 ATOM 487 C LYS 64 8.531 26.612 35.145 1.00 0.00 ATOM 488 N ALA 65 9.149 27.501 34.379 1.00 0.00 ATOM 489 CA ALA 65 8.483 28.740 33.981 1.00 0.00 ATOM 490 CB ALA 65 9.465 29.728 33.368 1.00 0.00 ATOM 491 O ALA 65 6.245 29.034 33.169 1.00 0.00 ATOM 492 C ALA 65 7.317 28.440 33.045 1.00 0.00 ATOM 493 N ALA 66 7.527 27.518 32.111 1.00 0.00 ATOM 494 CA ALA 66 6.465 27.136 31.141 1.00 0.00 ATOM 495 CB ALA 66 6.883 26.002 30.264 1.00 0.00 ATOM 496 O ALA 66 4.143 27.050 31.640 1.00 0.00 ATOM 497 C ALA 66 5.278 26.647 31.902 1.00 0.00 ATOM 498 N HIS 67 5.528 25.794 32.892 1.00 0.00 ATOM 499 CA HIS 67 4.450 25.248 33.709 1.00 0.00 ATOM 500 CB HIS 67 5.115 23.973 34.458 1.00 0.00 ATOM 501 CG HIS 67 4.146 23.133 35.245 1.00 0.00 ATOM 502 CD2 HIS 67 4.209 22.712 36.534 1.00 0.00 ATOM 503 ND1 HIS 67 2.984 22.631 34.723 1.00 0.00 ATOM 504 CE1 HIS 67 2.346 21.933 35.663 1.00 0.00 ATOM 505 NE2 HIS 67 3.075 21.967 36.759 1.00 0.00 ATOM 506 O HIS 67 2.422 26.179 34.582 1.00 0.00 ATOM 507 C HIS 67 3.641 26.307 34.452 1.00 0.00 ATOM 508 N ARG 68 4.479 27.298 34.888 1.00 0.00 ATOM 509 CA ARG 68 3.845 28.403 35.600 1.00 0.00 ATOM 510 CB ARG 68 4.938 29.341 36.080 1.00 0.00 ATOM 511 CG ARG 68 4.530 30.572 36.750 1.00 0.00 ATOM 512 CD ARG 68 5.795 31.393 37.135 1.00 0.00 ATOM 513 NE ARG 68 6.757 30.567 37.878 1.00 0.00 ATOM 514 CZ ARG 68 8.033 30.326 37.521 1.00 0.00 ATOM 515 NH1 ARG 68 8.545 30.844 36.404 1.00 0.00 ATOM 516 NH2 ARG 68 8.807 29.569 38.301 1.00 0.00 ATOM 517 O ARG 68 1.824 29.592 35.091 1.00 0.00 ATOM 518 C ARG 68 2.894 29.150 34.671 1.00 0.00 ATOM 519 N PHE 69 3.284 29.287 33.408 1.00 0.00 ATOM 520 CA PHE 69 2.447 29.987 32.417 1.00 0.00 ATOM 521 CB PHE 69 3.342 30.351 31.201 1.00 0.00 ATOM 522 CG PHE 69 4.401 31.337 31.490 1.00 0.00 ATOM 523 CD1 PHE 69 4.094 32.577 32.033 1.00 0.00 ATOM 524 CD2 PHE 69 5.716 31.093 31.102 1.00 0.00 ATOM 525 CE1 PHE 69 5.099 33.534 32.243 1.00 0.00 ATOM 526 CE2 PHE 69 6.736 32.032 31.324 1.00 0.00 ATOM 527 CZ PHE 69 6.432 33.242 31.904 1.00 0.00 ATOM 528 O PHE 69 0.127 29.773 31.834 1.00 0.00 ATOM 529 C PHE 69 1.176 29.193 32.119 1.00 0.00 ATOM 530 N LEU 70 1.272 27.869 32.187 1.00 0.00 ATOM 531 CA LEU 70 0.121 27.014 31.924 1.00 0.00 ATOM 532 CB LEU 70 0.617 25.675 31.377 1.00 0.00 ATOM 533 CG LEU 70 1.306 25.709 30.014 1.00 0.00 ATOM 534 CD1 LEU 70 1.900 24.343 29.711 1.00 0.00 ATOM 535 CD2 LEU 70 0.302 26.117 28.944 1.00 0.00 ATOM 536 O LEU 70 -1.847 26.188 33.016 1.00 0.00 ATOM 537 C LEU 70 -0.744 26.724 33.140 1.00 0.00 ATOM 538 N SER 71 -0.254 27.100 34.318 1.00 0.00 ATOM 539 CA SER 71 -0.998 26.875 35.552 1.00 0.00 ATOM 540 CB SER 71 -1.195 25.377 35.794 1.00 0.00 ATOM 541 OG SER 71 0.036 24.743 36.096 1.00 0.00 ATOM 542 O SER 71 0.974 27.743 36.546 1.00 0.00 ATOM 543 C SER 71 -0.212 27.473 36.698 1.00 0.00 ATOM 544 N ASN 72 -0.824 27.528 37.884 1.00 0.00 ATOM 545 CA ASN 72 -0.132 28.062 39.046 1.00 0.00 ATOM 546 CB ASN 72 -1.118 28.823 39.938 1.00 0.00 ATOM 547 CG ASN 72 -1.689 30.048 39.256 1.00 0.00 ATOM 548 ND2 ASN 72 -2.952 30.342 39.566 1.00 0.00 ATOM 549 OD1 ASN 72 -1.036 30.747 38.485 1.00 0.00 ATOM 550 O ASN 72 1.081 27.411 41.003 1.00 0.00 ATOM 551 C ASN 72 0.565 27.043 39.943 1.00 0.00 ATOM 552 N ASP 73 0.577 25.795 39.496 1.00 0.00 ATOM 553 CA ASP 73 1.214 24.740 40.275 1.00 0.00 ATOM 554 CB ASP 73 0.502 23.405 40.044 1.00 0.00 ATOM 555 CG ASP 73 1.198 22.245 40.731 1.00 0.00 ATOM 556 OD1 ASP 73 2.154 22.479 41.499 1.00 0.00 ATOM 557 OD2 ASP 73 0.785 21.090 40.500 1.00 0.00 ATOM 558 O ASP 73 2.972 24.149 38.757 1.00 0.00 ATOM 559 C ASP 73 2.670 24.633 39.849 1.00 0.00 ATOM 560 N PRO 74 3.597 25.074 40.712 1.00 0.00 ATOM 561 CA PRO 74 5.002 24.988 40.320 1.00 0.00 ATOM 562 CB PRO 74 5.738 25.552 41.536 1.00 0.00 ATOM 563 CG PRO 74 4.832 25.214 42.671 1.00 0.00 ATOM 564 CD PRO 74 3.464 25.521 42.110 1.00 0.00 ATOM 565 O PRO 74 6.359 23.477 39.043 1.00 0.00 ATOM 566 C PRO 74 5.506 23.606 39.922 1.00 0.00 ATOM 567 N LYS 75 4.976 22.572 40.568 1.00 0.00 ATOM 568 CA LYS 75 5.382 21.203 40.267 1.00 0.00 ATOM 569 CB LYS 75 4.830 20.217 41.322 1.00 0.00 ATOM 570 CG LYS 75 5.451 20.349 42.714 1.00 0.00 ATOM 571 CD LYS 75 4.828 19.357 43.675 1.00 0.00 ATOM 572 CE LYS 75 5.283 19.608 45.098 1.00 0.00 ATOM 573 NZ LYS 75 4.761 18.565 46.022 1.00 0.00 ATOM 574 O LYS 75 5.583 20.215 38.018 1.00 0.00 ATOM 575 C LYS 75 4.912 20.776 38.880 1.00 0.00 ATOM 576 N ILE 76 5.152 18.526 39.328 1.00 0.00 ATOM 577 CA ILE 76 5.813 17.845 38.228 1.00 0.00 ATOM 578 CB ILE 76 5.325 17.700 37.026 1.00 0.00 ATOM 579 CG1 ILE 76 4.501 16.413 37.096 1.00 0.00 ATOM 580 CG2 ILE 76 6.467 17.474 36.020 1.00 0.00 ATOM 581 CD1 ILE 76 3.733 16.143 35.800 1.00 0.00 ATOM 582 O ILE 76 7.805 18.997 38.892 1.00 0.00 ATOM 583 C ILE 76 7.323 17.978 38.391 1.00 0.00 ATOM 584 N GLY 77 8.042 16.877 38.197 1.00 0.00 ATOM 585 CA GLY 77 9.481 16.890 38.324 1.00 0.00 ATOM 586 O GLY 77 9.616 18.211 36.339 1.00 0.00 ATOM 587 C GLY 77 10.188 17.437 37.107 1.00 0.00 ATOM 588 N GLU 78 11.461 17.079 36.955 1.00 0.00 ATOM 589 CA GLU 78 12.243 17.544 35.816 1.00 0.00 ATOM 590 CB GLU 78 13.670 17.031 35.879 1.00 0.00 ATOM 591 CG GLU 78 14.380 17.231 37.201 1.00 0.00 ATOM 592 CD GLU 78 14.271 16.123 38.221 1.00 0.00 ATOM 593 OE1 GLU 78 15.157 16.049 39.110 1.00 0.00 ATOM 594 OE2 GLU 78 13.303 15.340 38.193 1.00 0.00 ATOM 595 O GLU 78 11.485 17.914 33.586 1.00 0.00 ATOM 596 C GLU 78 11.566 17.117 34.518 1.00 0.00 ATOM 597 N LYS 79 10.845 16.011 34.550 1.00 0.00 ATOM 598 CA LYS 79 10.158 15.525 33.358 1.00 0.00 ATOM 599 CB LYS 79 9.621 13.955 33.927 1.00 0.00 ATOM 600 CG LYS 79 10.220 13.410 35.214 1.00 0.00 ATOM 601 CD LYS 79 9.780 11.971 35.470 1.00 0.00 ATOM 602 CE LYS 79 8.265 11.835 35.565 1.00 0.00 ATOM 603 NZ LYS 79 7.702 12.569 36.731 1.00 0.00 ATOM 604 O LYS 79 8.527 16.314 31.793 1.00 0.00 ATOM 605 C LYS 79 8.970 16.379 32.941 1.00 0.00 ATOM 606 N ARG 80 8.472 17.195 33.861 1.00 0.00 ATOM 607 CA ARG 80 7.327 18.057 33.556 1.00 0.00 ATOM 608 CB ARG 80 6.771 18.608 34.902 1.00 0.00 ATOM 609 CG ARG 80 5.594 19.559 34.753 1.00 0.00 ATOM 610 CD ARG 80 4.414 18.905 34.050 1.00 0.00 ATOM 611 NE ARG 80 3.297 19.832 33.897 1.00 0.00 ATOM 612 CZ ARG 80 2.175 19.558 33.241 1.00 0.00 ATOM 613 NH1 ARG 80 2.005 18.375 32.664 1.00 0.00 ATOM 614 NH2 ARG 80 1.222 20.475 33.153 1.00 0.00 ATOM 615 O ARG 80 6.817 19.507 31.678 1.00 0.00 ATOM 616 C ARG 80 7.650 19.130 32.505 1.00 0.00 ATOM 617 N ILE 81 5.462 17.878 31.430 1.00 0.00 ATOM 618 CA ILE 81 5.993 17.208 30.248 1.00 0.00 ATOM 619 CB ILE 81 7.508 17.316 30.141 1.00 0.00 ATOM 620 CG1 ILE 81 7.851 18.750 29.760 1.00 0.00 ATOM 621 CG2 ILE 81 8.081 16.362 29.136 1.00 0.00 ATOM 622 CD1 ILE 81 9.244 19.147 30.061 1.00 0.00 ATOM 623 O ILE 81 6.047 14.987 31.119 1.00 0.00 ATOM 624 C ILE 81 5.643 15.740 30.231 1.00 0.00 ATOM 625 N ARG 82 5.026 15.291 29.141 1.00 0.00 ATOM 626 CA ARG 82 4.642 13.892 29.010 1.00 0.00 ATOM 627 CB ARG 82 3.087 13.794 29.154 1.00 0.00 ATOM 628 CG ARG 82 2.364 14.460 27.999 1.00 0.00 ATOM 629 CD ARG 82 1.026 13.783 27.751 1.00 0.00 ATOM 630 NE ARG 82 1.216 12.460 27.160 1.00 0.00 ATOM 631 CZ ARG 82 0.263 11.538 27.052 1.00 0.00 ATOM 632 NH1 ARG 82 -0.961 11.780 27.503 1.00 0.00 ATOM 633 NH2 ARG 82 0.533 10.375 26.479 1.00 0.00 ATOM 634 O ARG 82 5.376 13.707 26.744 1.00 0.00 ATOM 635 C ARG 82 5.482 13.281 27.900 1.00 0.00 ATOM 636 N PRO 83 6.240 12.282 28.205 1.00 0.00 ATOM 637 CA PRO 83 6.960 11.517 27.185 1.00 0.00 ATOM 638 CB PRO 83 7.690 10.457 28.013 1.00 0.00 ATOM 639 CG PRO 83 7.854 11.116 29.369 1.00 0.00 ATOM 640 CD PRO 83 6.540 11.791 29.567 1.00 0.00 ATOM 641 O PRO 83 4.873 10.612 26.422 1.00 0.00 ATOM 642 C PRO 83 6.005 10.992 26.118 1.00 0.00 ATOM 643 N GLY 84 6.477 10.928 24.877 1.00 0.00 ATOM 644 CA GLY 84 5.650 10.438 23.773 1.00 0.00 ATOM 645 O GLY 84 3.738 11.137 22.502 1.00 0.00 ATOM 646 C GLY 84 4.615 11.456 23.306 1.00 0.00 ATOM 647 N ALA 85 4.718 12.681 23.812 1.00 0.00 ATOM 648 CA ALA 85 3.781 13.741 23.433 1.00 0.00 ATOM 649 CB ALA 85 3.150 14.395 24.653 1.00 0.00 ATOM 650 O ALA 85 5.688 15.042 22.807 1.00 0.00 ATOM 651 C ALA 85 4.486 14.830 22.649 1.00 0.00 ATOM 652 N LEU 86 3.743 15.504 21.777 1.00 0.00 ATOM 653 CA LEU 86 4.313 16.576 20.968 1.00 0.00 ATOM 654 CB LEU 86 3.394 16.811 19.776 1.00 0.00 ATOM 655 CG LEU 86 3.810 17.766 18.658 1.00 0.00 ATOM 656 CD1 LEU 86 5.168 17.418 18.048 1.00 0.00 ATOM 657 CD2 LEU 86 2.717 17.675 17.602 1.00 0.00 ATOM 658 O LEU 86 3.235 18.135 22.413 1.00 0.00 ATOM 659 C LEU 86 4.246 17.844 21.772 1.00 0.00 ATOM 660 N ILE 87 5.328 18.616 21.743 1.00 0.00 ATOM 661 CA ILE 87 5.379 19.873 22.481 1.00 0.00 ATOM 662 CB ILE 87 6.166 19.744 23.807 1.00 0.00 ATOM 663 CG1 ILE 87 7.676 19.586 23.590 1.00 0.00 ATOM 664 CG2 ILE 87 5.560 18.638 24.677 1.00 0.00 ATOM 665 CD1 ILE 87 8.482 19.537 24.886 1.00 0.00 ATOM 666 O ILE 87 6.680 20.629 20.613 1.00 0.00 ATOM 667 C ILE 87 6.051 20.941 21.624 1.00 0.00 ATOM 668 N ARG 88 5.917 22.199 22.030 1.00 0.00 ATOM 669 CA ARG 88 6.520 23.300 21.290 1.00 0.00 ATOM 670 CB ARG 88 5.447 24.315 20.876 1.00 0.00 ATOM 671 CG ARG 88 5.950 25.511 20.177 1.00 0.00 ATOM 672 CD ARG 88 4.804 26.390 19.642 1.00 0.00 ATOM 673 NE ARG 88 4.161 25.782 18.489 1.00 0.00 ATOM 674 CZ ARG 88 2.848 25.649 18.322 1.00 0.00 ATOM 675 NH1 ARG 88 1.990 26.103 19.224 1.00 0.00 ATOM 676 NH2 ARG 88 2.390 25.068 17.242 1.00 0.00 ATOM 677 O ARG 88 7.376 24.273 23.310 1.00 0.00 ATOM 678 C ARG 88 7.591 23.978 22.134 1.00 0.00 ATOM 679 N VAL 89 8.791 24.242 21.567 1.00 0.00 ATOM 680 CA VAL 89 9.843 24.861 22.367 1.00 0.00 ATOM 681 CB VAL 89 10.885 23.833 22.844 1.00 0.00 ATOM 682 CG1 VAL 89 10.251 22.840 23.807 1.00 0.00 ATOM 683 CG2 VAL 89 11.455 23.063 21.665 1.00 0.00 ATOM 684 O VAL 89 10.204 26.078 20.333 1.00 0.00 ATOM 685 C VAL 89 10.553 25.915 21.505 1.00 0.00 ATOM 686 N LYS 90 11.365 26.756 22.148 1.00 0.00 ATOM 687 CA LYS 90 12.187 27.782 21.492 1.00 0.00 ATOM 688 CB LYS 90 11.879 29.184 22.051 1.00 0.00 ATOM 689 CG LYS 90 10.734 29.931 21.398 1.00 0.00 ATOM 690 CD LYS 90 9.393 29.498 21.948 1.00 0.00 ATOM 691 CE LYS 90 8.290 30.420 21.457 1.00 0.00 ATOM 692 NZ LYS 90 6.985 30.096 22.085 1.00 0.00 ATOM 693 O LYS 90 14.075 26.922 22.697 1.00 0.00 ATOM 694 C LYS 90 13.647 27.363 21.628 1.00 0.00 ATOM 695 N LYS 91 14.387 27.418 20.525 1.00 0.00 ATOM 696 CA LYS 91 15.797 27.043 20.540 1.00 0.00 ATOM 697 CB LYS 91 16.421 26.916 19.360 1.00 0.00 ATOM 698 CG LYS 91 16.521 25.445 19.152 1.00 0.00 ATOM 699 CD LYS 91 17.566 25.207 18.059 1.00 0.00 ATOM 700 CE LYS 91 18.473 26.450 17.887 1.00 0.00 ATOM 701 NZ LYS 91 19.975 26.235 17.952 1.00 0.00 ATOM 702 O LYS 91 16.664 29.262 20.825 1.00 0.00 ATOM 703 C LYS 91 16.642 28.103 21.241 1.00 0.00 ATOM 704 N THR 92 17.375 27.693 22.272 1.00 0.00 ATOM 705 CA THR 92 18.224 28.622 23.016 1.00 0.00 ATOM 706 CB THR 92 18.274 28.118 24.470 1.00 0.00 ATOM 707 CG2 THR 92 19.066 29.081 25.341 1.00 0.00 ATOM 708 OG1 THR 92 16.943 28.010 24.989 1.00 0.00 ATOM 709 O THR 92 20.165 29.666 22.077 1.00 0.00 ATOM 710 C THR 92 19.641 28.616 22.452 1.00 0.00 ATOM 711 N GLU 93 20.188 27.425 22.230 1.00 0.00 ATOM 712 CA GLU 93 21.503 27.315 21.704 1.00 0.00 ATOM 713 CB GLU 93 22.513 27.151 22.839 1.00 0.00 ATOM 714 CG GLU 93 22.709 28.383 23.697 1.00 0.00 ATOM 715 CD GLU 93 23.837 28.221 24.677 1.00 0.00 ATOM 716 OE1 GLU 93 24.467 27.123 24.751 1.00 0.00 ATOM 717 OE2 GLU 93 24.105 29.198 25.444 1.00 0.00 ATOM 718 O GLU 93 20.972 25.080 21.013 1.00 0.00 ATOM 719 C GLU 93 21.591 26.116 20.767 1.00 0.00 ATOM 720 N LYS 94 22.361 26.257 19.692 1.00 0.00 ATOM 721 CA LYS 94 22.504 25.208 18.777 1.00 0.00 ATOM 722 CB LYS 94 23.490 25.553 17.669 1.00 0.00 ATOM 723 CG LYS 94 24.700 26.355 18.039 1.00 0.00 ATOM 724 CD LYS 94 25.528 26.655 16.785 1.00 0.00 ATOM 725 CE LYS 94 24.830 27.644 15.856 1.00 0.00 ATOM 726 NZ LYS 94 24.688 28.996 16.469 1.00 0.00 ATOM 727 O LYS 94 23.967 24.216 20.362 1.00 0.00 ATOM 728 C LYS 94 23.211 24.056 19.403 1.00 0.00 ATOM 729 N GLY 95 22.995 22.867 18.847 1.00 0.00 ATOM 730 CA GLY 95 23.630 21.663 19.369 1.00 0.00 ATOM 731 O GLY 95 22.261 20.044 18.070 1.00 0.00 ATOM 732 C GLY 95 22.998 20.350 19.011 1.00 0.00 ATOM 733 N SER 96 24.022 19.727 19.921 1.00 0.00 ATOM 734 CA SER 96 23.726 19.408 21.322 1.00 0.00 ATOM 735 CB SER 96 24.700 18.478 21.932 1.00 0.00 ATOM 736 OG SER 96 24.695 18.668 23.340 1.00 0.00 ATOM 737 O SER 96 23.207 21.379 22.591 1.00 0.00 ATOM 738 C SER 96 22.845 20.585 21.733 1.00 0.00 ATOM 739 N TRP 97 21.569 20.815 21.020 1.00 0.00 ATOM 740 CA TRP 97 20.646 21.921 21.252 1.00 0.00 ATOM 741 CB TRP 97 19.466 21.769 20.222 1.00 0.00 ATOM 742 CG TRP 97 19.851 21.828 18.773 1.00 0.00 ATOM 743 CD1 TRP 97 20.543 22.860 18.166 1.00 0.00 ATOM 744 CD2 TRP 97 19.541 20.881 17.722 1.00 0.00 ATOM 745 CE2 TRP 97 20.041 21.436 16.494 1.00 0.00 ATOM 746 CE3 TRP 97 18.857 19.671 17.680 1.00 0.00 ATOM 747 NE1 TRP 97 20.670 22.648 16.795 1.00 0.00 ATOM 748 CZ2 TRP 97 19.844 20.829 15.259 1.00 0.00 ATOM 749 CZ3 TRP 97 18.650 19.078 16.463 1.00 0.00 ATOM 750 CH2 TRP 97 19.185 19.607 15.283 1.00 0.00 ATOM 751 O TRP 97 19.446 21.089 23.177 1.00 0.00 ATOM 752 C TRP 97 19.981 22.050 22.619 1.00 0.00 ATOM 753 N GLN 98 19.917 23.324 23.107 1.00 0.00 ATOM 754 CA GLN 98 19.275 23.680 24.357 1.00 0.00 ATOM 755 CB GLN 98 20.083 24.683 25.184 1.00 0.00 ATOM 756 CG GLN 98 19.431 25.065 26.504 1.00 0.00 ATOM 757 CD GLN 98 20.285 26.016 27.321 1.00 0.00 ATOM 758 OE1 GLN 98 21.404 26.347 26.934 1.00 0.00 ATOM 759 NE2 GLN 98 19.755 26.451 28.458 1.00 0.00 ATOM 760 O GLN 98 17.912 25.212 23.154 1.00 0.00 ATOM 761 C GLN 98 17.946 24.323 23.990 1.00 0.00 ATOM 762 N ILE 99 16.859 23.870 24.614 1.00 0.00 ATOM 763 CA ILE 99 15.530 24.374 24.317 1.00 0.00 ATOM 764 CB ILE 99 14.709 23.307 23.527 1.00 0.00 ATOM 765 CG1 ILE 99 14.465 22.098 24.437 1.00 0.00 ATOM 766 CG2 ILE 99 15.450 22.891 22.266 1.00 0.00 ATOM 767 CD1 ILE 99 13.648 20.993 23.798 1.00 0.00 ATOM 768 O ILE 99 15.128 24.454 26.682 1.00 0.00 ATOM 769 C ILE 99 14.796 24.847 25.562 1.00 0.00 ATOM 770 N VAL 100 13.782 25.684 25.363 1.00 0.00 ATOM 771 CA VAL 100 12.989 26.196 26.471 1.00 0.00 ATOM 772 CB VAL 100 13.423 27.625 26.844 1.00 0.00 ATOM 773 CG1 VAL 100 12.564 28.166 27.978 1.00 0.00 ATOM 774 CG2 VAL 100 14.877 27.640 27.294 1.00 0.00 ATOM 775 O VAL 100 11.165 26.564 24.974 1.00 0.00 ATOM 776 C VAL 100 11.507 26.243 26.105 1.00 0.00 ATOM 777 N GLN 101 10.610 25.894 27.024 1.00 0.00 ATOM 778 CA GLN 101 9.212 25.868 26.796 1.00 0.00 ATOM 779 CB GLN 101 8.512 24.932 27.787 1.00 0.00 ATOM 780 CG GLN 101 7.013 24.829 27.582 1.00 0.00 ATOM 781 CD GLN 101 6.653 24.391 26.173 1.00 0.00 ATOM 782 OE1 GLN 101 7.060 23.313 25.731 1.00 0.00 ATOM 783 NE2 GLN 101 5.902 25.230 25.463 1.00 0.00 ATOM 784 O GLN 101 8.740 27.878 28.016 1.00 0.00 ATOM 785 C GLN 101 8.642 27.252 26.956 1.00 0.00 ATOM 786 N LEU 102 8.116 27.708 25.753 1.00 0.00 ATOM 787 CA LEU 102 7.552 29.035 25.865 1.00 0.00 ATOM 788 CB LEU 102 8.342 30.075 25.045 1.00 0.00 ATOM 789 CG LEU 102 9.784 30.299 25.523 1.00 0.00 ATOM 790 CD1 LEU 102 10.571 31.066 24.438 1.00 0.00 ATOM 791 CD2 LEU 102 9.774 31.118 26.802 1.00 0.00 ATOM 792 O LEU 102 5.832 28.409 24.347 1.00 0.00 ATOM 793 C LEU 102 6.111 29.042 25.333 1.00 0.00 ATOM 794 N PRO 103 5.233 29.768 26.024 1.00 0.00 ATOM 795 CA PRO 103 3.842 29.884 25.648 1.00 0.00 ATOM 796 CB PRO 103 3.229 30.764 26.743 1.00 0.00 ATOM 797 CG PRO 103 4.212 30.701 27.878 1.00 0.00 ATOM 798 CD PRO 103 5.542 30.496 27.265 1.00 0.00 ATOM 799 O PRO 103 4.495 31.371 23.891 1.00 0.00 ATOM 800 C PRO 103 3.747 30.476 24.253 1.00 0.00 TER END