USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 224 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASP N :NH3+ -151:sc= 0.726 (180deg=0.361) USER MOD Single : A 2 HIS :FLIP no HD1:sc= -0.135 F(o=-0.91,f=-0.14) USER MOD Single : A 7 ASN :FLIP amide:sc= -0.711 F(o=-1.4,f=-0.71) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= -0.644 USER MOD Single : A 15 THR OG1 : rot 170:sc= -0.0835 USER MOD Single : A 17 SER OG : rot 180:sc= -0.0504 USER MOD Single : A 18 SER OG : rot 74:sc= 0.275 USER MOD Single : A 24 ASN : amide:sc= -0.269 K(o=-0.27,f=-1.5) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc=-0.00402 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -12.161 6.342 2.759 1.00 0.00 N ATOM 2 CA ASP A 1 -11.297 5.268 2.190 1.00 0.00 C ATOM 3 C ASP A 1 -9.960 5.217 2.935 1.00 0.00 C ATOM 4 O ASP A 1 -9.761 5.901 3.919 1.00 0.00 O ATOM 5 CB ASP A 1 -11.082 5.663 0.728 1.00 0.00 C ATOM 6 CG ASP A 1 -10.188 6.904 0.661 1.00 0.00 C ATOM 7 OD1 ASP A 1 -10.641 7.958 1.075 1.00 0.00 O ATOM 8 OD2 ASP A 1 -9.068 6.778 0.196 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.161 6.085 2.636 1.00 0.00 H new ATOM 0 H2 ASP A 1 -11.954 6.453 3.772 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.971 7.238 2.266 1.00 0.00 H new ATOM 0 HA ASP A 1 -11.750 4.281 2.282 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -10.621 4.840 0.182 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -12.040 5.866 0.250 1.00 0.00 H new ATOM 15 N HIS A 2 -9.042 4.412 2.473 1.00 0.00 N ATOM 16 CA HIS A 2 -7.718 4.323 3.157 1.00 0.00 C ATOM 17 C HIS A 2 -6.592 4.632 2.169 1.00 0.00 C ATOM 18 O HIS A 2 -6.725 4.431 0.978 1.00 0.00 O ATOM 19 CB HIS A 2 -7.620 2.878 3.647 1.00 0.00 C ATOM 20 CG HIS A 2 -8.674 2.635 4.692 1.00 0.00 C ATOM 21 ND1 HIS A 2 -9.996 2.279 4.594 1.00 0.00 N flip ATOM 22 CD2 HIS A 2 -8.413 2.759 6.047 1.00 0.00 C flip ATOM 23 CE1 HIS A 2 -10.550 2.182 5.868 1.00 0.00 C flip ATOM 24 NE2 HIS A 2 -9.553 2.482 6.705 1.00 0.00 N flip ATOM 0 H HIS A 2 -9.150 3.813 1.654 1.00 0.00 H new ATOM 0 HA HIS A 2 -7.628 5.037 3.976 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -7.753 2.189 2.813 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -6.630 2.689 4.062 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -7.467 3.029 6.493 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -11.566 1.921 6.124 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -9.645 2.499 7.721 1.00 0.00 H new ATOM 32 N VAL A 3 -5.485 5.121 2.654 1.00 0.00 N ATOM 33 CA VAL A 3 -4.354 5.445 1.741 1.00 0.00 C ATOM 34 C VAL A 3 -3.082 4.722 2.191 1.00 0.00 C ATOM 35 O VAL A 3 -2.676 4.810 3.334 1.00 0.00 O ATOM 36 CB VAL A 3 -4.184 6.961 1.848 1.00 0.00 C ATOM 37 CG1 VAL A 3 -5.519 7.645 1.549 1.00 0.00 C ATOM 38 CG2 VAL A 3 -3.733 7.326 3.266 1.00 0.00 C ATOM 0 H VAL A 3 -5.315 5.310 3.642 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.546 5.129 0.716 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.434 7.294 1.130 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -5.399 8.726 1.625 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.843 7.386 0.541 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.268 7.312 2.268 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -3.612 8.407 3.342 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.483 6.993 3.983 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.783 6.838 3.482 1.00 0.00 H new ATOM 48 N CYS A 4 -2.451 4.009 1.300 1.00 0.00 N ATOM 49 CA CYS A 4 -1.204 3.280 1.671 1.00 0.00 C ATOM 50 C CYS A 4 0.012 4.182 1.453 1.00 0.00 C ATOM 51 O CYS A 4 0.957 4.164 2.218 1.00 0.00 O ATOM 52 CB CYS A 4 -1.152 2.077 0.728 1.00 0.00 C ATOM 53 SG CYS A 4 -2.673 1.112 0.898 1.00 0.00 S ATOM 0 H CYS A 4 -2.745 3.899 0.329 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.197 2.977 2.718 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.035 2.414 -0.302 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.287 1.456 0.960 1.00 0.00 H new ATOM 58 N ASP A 5 -0.005 4.972 0.415 1.00 0.00 N ATOM 59 CA ASP A 5 1.148 5.876 0.146 1.00 0.00 C ATOM 60 C ASP A 5 0.695 7.066 -0.701 1.00 0.00 C ATOM 61 O ASP A 5 -0.197 6.956 -1.518 1.00 0.00 O ATOM 62 CB ASP A 5 2.151 5.020 -0.628 1.00 0.00 C ATOM 63 CG ASP A 5 3.467 5.785 -0.780 1.00 0.00 C ATOM 64 OD1 ASP A 5 3.546 6.617 -1.669 1.00 0.00 O ATOM 65 OD2 ASP A 5 4.373 5.525 -0.006 1.00 0.00 O ATOM 0 H ASP A 5 -0.768 5.030 -0.259 1.00 0.00 H new ATOM 0 HA ASP A 5 1.579 6.281 1.062 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.323 4.080 -0.104 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.749 4.769 -1.610 1.00 0.00 H new ATOM 70 N ASP A 6 1.304 8.203 -0.512 1.00 0.00 N ATOM 71 CA ASP A 6 0.912 9.403 -1.303 1.00 0.00 C ATOM 72 C ASP A 6 0.686 9.022 -2.771 1.00 0.00 C ATOM 73 O ASP A 6 -0.116 9.622 -3.460 1.00 0.00 O ATOM 74 CB ASP A 6 2.093 10.363 -1.172 1.00 0.00 C ATOM 75 CG ASP A 6 2.395 10.597 0.309 1.00 0.00 C ATOM 76 OD1 ASP A 6 1.488 10.986 1.025 1.00 0.00 O ATOM 77 OD2 ASP A 6 3.529 10.380 0.702 1.00 0.00 O ATOM 0 H ASP A 6 2.058 8.354 0.158 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.017 9.848 -0.947 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.969 9.950 -1.672 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.863 11.309 -1.662 1.00 0.00 H new ATOM 82 N ASN A 7 1.385 8.030 -3.255 1.00 0.00 N ATOM 83 CA ASN A 7 1.203 7.619 -4.677 1.00 0.00 C ATOM 84 C ASN A 7 0.331 6.359 -4.757 1.00 0.00 C ATOM 85 O ASN A 7 0.447 5.567 -5.671 1.00 0.00 O ATOM 86 CB ASN A 7 2.627 7.365 -5.202 1.00 0.00 C ATOM 87 CG ASN A 7 3.004 5.883 -5.066 1.00 0.00 C ATOM 88 OD1 ASN A 7 2.898 5.297 -3.904 1.00 0.00 O flip ATOM 89 ND2 ASN A 7 3.397 5.255 -6.029 1.00 0.00 N flip ATOM 0 H ASN A 7 2.071 7.489 -2.729 1.00 0.00 H new ATOM 0 HA ASN A 7 0.693 8.376 -5.273 1.00 0.00 H new ATOM 0 HB2 ASN A 7 2.693 7.667 -6.247 1.00 0.00 H new ATOM 0 HB3 ASN A 7 3.338 7.978 -4.648 1.00 0.00 H new ATOM 0 HD21 ASN A 7 3.480 5.712 -6.937 1.00 0.00 H new ATOM 0 HD22 ASN A 7 3.644 4.270 -5.930 1.00 0.00 H new ATOM 96 N PHE A 8 -0.541 6.174 -3.805 1.00 0.00 N ATOM 97 CA PHE A 8 -1.424 4.971 -3.821 1.00 0.00 C ATOM 98 C PHE A 8 -2.649 5.212 -2.936 1.00 0.00 C ATOM 99 O PHE A 8 -2.747 6.214 -2.256 1.00 0.00 O ATOM 100 CB PHE A 8 -0.565 3.838 -3.257 1.00 0.00 C ATOM 101 CG PHE A 8 -0.623 2.652 -4.189 1.00 0.00 C ATOM 102 CD1 PHE A 8 0.169 2.631 -5.344 1.00 0.00 C ATOM 103 CD2 PHE A 8 -1.468 1.574 -3.900 1.00 0.00 C ATOM 104 CE1 PHE A 8 0.116 1.531 -6.209 1.00 0.00 C ATOM 105 CE2 PHE A 8 -1.521 0.475 -4.764 1.00 0.00 C ATOM 106 CZ PHE A 8 -0.729 0.452 -5.919 1.00 0.00 C ATOM 0 H PHE A 8 -0.681 6.804 -3.015 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.792 4.738 -4.820 1.00 0.00 H new ATOM 0 HB2 PHE A 8 0.466 4.172 -3.140 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -0.922 3.554 -2.267 1.00 0.00 H new ATOM 0 HD1 PHE A 8 0.820 3.463 -5.567 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -2.079 1.591 -3.010 1.00 0.00 H new ATOM 0 HE1 PHE A 8 0.727 1.515 -7.100 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -2.173 -0.356 -4.540 1.00 0.00 H new ATOM 0 HZ PHE A 8 -0.770 -0.397 -6.585 1.00 0.00 H new ATOM 116 N SER A 9 -3.588 4.305 -2.940 1.00 0.00 N ATOM 117 CA SER A 9 -4.804 4.493 -2.098 1.00 0.00 C ATOM 118 C SER A 9 -5.607 3.191 -2.025 1.00 0.00 C ATOM 119 O SER A 9 -5.155 2.147 -2.450 1.00 0.00 O ATOM 120 CB SER A 9 -5.609 5.580 -2.810 1.00 0.00 C ATOM 121 OG SER A 9 -5.754 5.235 -4.181 1.00 0.00 O ATOM 0 H SER A 9 -3.566 3.445 -3.488 1.00 0.00 H new ATOM 0 HA SER A 9 -4.558 4.770 -1.073 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.589 5.687 -2.344 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.105 6.542 -2.717 1.00 0.00 H new ATOM 0 HG SER A 9 -6.271 5.929 -4.640 1.00 0.00 H new ATOM 127 N CYS A 10 -6.797 3.247 -1.491 1.00 0.00 N ATOM 128 CA CYS A 10 -7.628 2.014 -1.394 1.00 0.00 C ATOM 129 C CYS A 10 -8.899 2.288 -0.586 1.00 0.00 C ATOM 130 O CYS A 10 -8.901 3.106 0.313 1.00 0.00 O ATOM 131 CB CYS A 10 -6.747 0.996 -0.671 1.00 0.00 C ATOM 132 SG CYS A 10 -6.368 -0.374 -1.790 1.00 0.00 S ATOM 0 H CYS A 10 -7.229 4.093 -1.118 1.00 0.00 H new ATOM 0 HA CYS A 10 -7.946 1.658 -2.374 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.825 1.471 -0.334 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -7.257 0.624 0.218 1.00 0.00 H new ATOM 137 N PRO A 11 -9.940 1.584 -0.937 1.00 0.00 N ATOM 138 CA PRO A 11 -11.237 1.742 -0.238 1.00 0.00 C ATOM 139 C PRO A 11 -11.182 1.075 1.139 1.00 0.00 C ATOM 140 O PRO A 11 -10.121 0.845 1.685 1.00 0.00 O ATOM 141 CB PRO A 11 -12.225 1.022 -1.150 1.00 0.00 C ATOM 142 CG PRO A 11 -11.403 0.027 -1.908 1.00 0.00 C ATOM 143 CD PRO A 11 -10.005 0.586 -2.009 1.00 0.00 C ATOM 0 HA PRO A 11 -11.507 2.783 -0.063 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -13.007 0.529 -0.573 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -12.719 1.721 -1.825 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -11.396 -0.936 -1.396 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -11.822 -0.142 -2.900 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -9.254 -0.192 -1.875 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -9.826 1.037 -2.985 1.00 0.00 H new ATOM 151 N ALA A 12 -12.315 0.760 1.702 1.00 0.00 N ATOM 152 CA ALA A 12 -12.325 0.105 3.042 1.00 0.00 C ATOM 153 C ALA A 12 -12.361 -1.418 2.886 1.00 0.00 C ATOM 154 O ALA A 12 -12.181 -2.153 3.836 1.00 0.00 O ATOM 155 CB ALA A 12 -13.604 0.603 3.714 1.00 0.00 C ATOM 0 H ALA A 12 -13.235 0.927 1.293 1.00 0.00 H new ATOM 0 HA ALA A 12 -11.436 0.344 3.626 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -13.686 0.165 4.709 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -13.572 1.689 3.797 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -14.467 0.310 3.116 1.00 0.00 H new ATOM 161 N GLY A 13 -12.596 -1.896 1.694 1.00 0.00 N ATOM 162 CA GLY A 13 -12.649 -3.370 1.479 1.00 0.00 C ATOM 163 C GLY A 13 -11.229 -3.930 1.368 1.00 0.00 C ATOM 164 O GLY A 13 -10.979 -5.077 1.681 1.00 0.00 O ATOM 0 H GLY A 13 -12.753 -1.330 0.860 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -13.175 -3.848 2.305 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -13.210 -3.594 0.572 1.00 0.00 H new ATOM 168 N SER A 14 -10.296 -3.133 0.923 1.00 0.00 N ATOM 169 CA SER A 14 -8.896 -3.630 0.793 1.00 0.00 C ATOM 170 C SER A 14 -8.039 -3.109 1.950 1.00 0.00 C ATOM 171 O SER A 14 -8.513 -2.395 2.813 1.00 0.00 O ATOM 172 CB SER A 14 -8.396 -3.071 -0.538 1.00 0.00 C ATOM 173 OG SER A 14 -8.139 -4.146 -1.433 1.00 0.00 O ATOM 0 H SER A 14 -10.441 -2.163 0.645 1.00 0.00 H new ATOM 0 HA SER A 14 -8.842 -4.718 0.823 1.00 0.00 H new ATOM 0 HB2 SER A 14 -9.139 -2.397 -0.965 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.489 -2.487 -0.382 1.00 0.00 H new ATOM 0 HG SER A 14 -7.819 -3.790 -2.288 1.00 0.00 H new ATOM 179 N THR A 15 -6.782 -3.459 1.975 1.00 0.00 N ATOM 180 CA THR A 15 -5.898 -2.983 3.076 1.00 0.00 C ATOM 181 C THR A 15 -4.527 -2.589 2.521 1.00 0.00 C ATOM 182 O THR A 15 -4.179 -2.917 1.403 1.00 0.00 O ATOM 183 CB THR A 15 -5.768 -4.176 4.024 1.00 0.00 C ATOM 184 OG1 THR A 15 -6.125 -5.366 3.335 1.00 0.00 O ATOM 185 CG2 THR A 15 -6.694 -3.982 5.226 1.00 0.00 C ATOM 0 H THR A 15 -6.329 -4.054 1.281 1.00 0.00 H new ATOM 0 HA THR A 15 -6.302 -2.104 3.579 1.00 0.00 H new ATOM 0 HB THR A 15 -4.738 -4.252 4.373 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.891 -6.144 3.883 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.599 -4.834 5.900 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.418 -3.069 5.754 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.725 -3.905 4.882 1.00 0.00 H new ATOM 193 N CYS A 16 -3.747 -1.887 3.294 1.00 0.00 N ATOM 194 CA CYS A 16 -2.399 -1.470 2.816 1.00 0.00 C ATOM 195 C CYS A 16 -1.361 -2.543 3.151 1.00 0.00 C ATOM 196 O CYS A 16 -1.060 -2.792 4.301 1.00 0.00 O ATOM 197 CB CYS A 16 -2.098 -0.175 3.572 1.00 0.00 C ATOM 198 SG CYS A 16 -3.083 1.173 2.874 1.00 0.00 S ATOM 0 H CYS A 16 -3.985 -1.583 4.238 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.368 -1.329 1.736 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.328 -0.297 4.630 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.036 0.062 3.501 1.00 0.00 H new ATOM 203 N SER A 17 -0.811 -3.183 2.155 1.00 0.00 N ATOM 204 CA SER A 17 0.209 -4.238 2.422 1.00 0.00 C ATOM 205 C SER A 17 1.459 -3.610 3.051 1.00 0.00 C ATOM 206 O SER A 17 1.450 -3.222 4.202 1.00 0.00 O ATOM 207 CB SER A 17 0.524 -4.842 1.053 1.00 0.00 C ATOM 208 OG SER A 17 1.494 -5.870 1.206 1.00 0.00 O ATOM 0 H SER A 17 -1.023 -3.022 1.170 1.00 0.00 H new ATOM 0 HA SER A 17 -0.145 -4.997 3.120 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.383 -5.246 0.603 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.898 -4.071 0.379 1.00 0.00 H new ATOM 0 HG SER A 17 1.697 -6.261 0.331 1.00 0.00 H new ATOM 214 N SER A 18 2.536 -3.496 2.311 1.00 0.00 N ATOM 215 CA SER A 18 3.771 -2.883 2.884 1.00 0.00 C ATOM 216 C SER A 18 4.972 -3.116 1.961 1.00 0.00 C ATOM 217 O SER A 18 5.455 -4.222 1.818 1.00 0.00 O ATOM 218 CB SER A 18 3.991 -3.581 4.226 1.00 0.00 C ATOM 219 OG SER A 18 3.881 -2.628 5.275 1.00 0.00 O ATOM 0 H SER A 18 2.611 -3.800 1.340 1.00 0.00 H new ATOM 0 HA SER A 18 3.665 -1.804 2.998 1.00 0.00 H new ATOM 0 HB2 SER A 18 3.256 -4.374 4.361 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.974 -4.051 4.248 1.00 0.00 H new ATOM 0 HG SER A 18 2.939 -2.391 5.404 1.00 0.00 H new ATOM 225 N ALA A 19 5.460 -2.076 1.344 1.00 0.00 N ATOM 226 CA ALA A 19 6.637 -2.215 0.437 1.00 0.00 C ATOM 227 C ALA A 19 6.283 -3.059 -0.788 1.00 0.00 C ATOM 228 O ALA A 19 5.169 -3.517 -0.941 1.00 0.00 O ATOM 229 CB ALA A 19 7.709 -2.910 1.274 1.00 0.00 C ATOM 0 H ALA A 19 5.092 -1.128 1.429 1.00 0.00 H new ATOM 0 HA ALA A 19 6.974 -1.249 0.062 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.608 -3.047 0.673 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.945 -2.298 2.144 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.341 -3.882 1.603 1.00 0.00 H new ATOM 235 N PHE A 20 7.225 -3.248 -1.669 1.00 0.00 N ATOM 236 CA PHE A 20 6.956 -4.043 -2.899 1.00 0.00 C ATOM 237 C PHE A 20 6.232 -5.349 -2.552 1.00 0.00 C ATOM 238 O PHE A 20 5.987 -5.649 -1.400 1.00 0.00 O ATOM 239 CB PHE A 20 8.336 -4.326 -3.490 1.00 0.00 C ATOM 240 CG PHE A 20 8.690 -3.234 -4.467 1.00 0.00 C ATOM 241 CD1 PHE A 20 9.211 -2.024 -3.998 1.00 0.00 C ATOM 242 CD2 PHE A 20 8.495 -3.427 -5.839 1.00 0.00 C ATOM 243 CE1 PHE A 20 9.538 -1.006 -4.899 1.00 0.00 C ATOM 244 CE2 PHE A 20 8.823 -2.409 -6.743 1.00 0.00 C ATOM 245 CZ PHE A 20 9.344 -1.197 -6.272 1.00 0.00 C ATOM 0 H PHE A 20 8.175 -2.884 -1.589 1.00 0.00 H new ATOM 0 HA PHE A 20 6.312 -3.513 -3.600 1.00 0.00 H new ATOM 0 HB2 PHE A 20 9.081 -4.376 -2.696 1.00 0.00 H new ATOM 0 HB3 PHE A 20 8.339 -5.294 -3.991 1.00 0.00 H new ATOM 0 HD1 PHE A 20 9.361 -1.876 -2.939 1.00 0.00 H new ATOM 0 HD2 PHE A 20 8.091 -4.361 -6.201 1.00 0.00 H new ATOM 0 HE1 PHE A 20 9.940 -0.072 -4.535 1.00 0.00 H new ATOM 0 HE2 PHE A 20 8.674 -2.558 -7.802 1.00 0.00 H new ATOM 0 HZ PHE A 20 9.596 -0.410 -6.968 1.00 0.00 H new ATOM 255 N GLY A 21 5.883 -6.124 -3.543 1.00 0.00 N ATOM 256 CA GLY A 21 5.167 -7.404 -3.275 1.00 0.00 C ATOM 257 C GLY A 21 6.157 -8.571 -3.291 1.00 0.00 C ATOM 258 O GLY A 21 5.796 -9.703 -3.042 1.00 0.00 O ATOM 0 H GLY A 21 6.063 -5.926 -4.527 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.666 -7.355 -2.308 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.394 -7.562 -4.027 1.00 0.00 H new ATOM 262 N PHE A 22 7.401 -8.309 -3.580 1.00 0.00 N ATOM 263 CA PHE A 22 8.403 -9.414 -3.606 1.00 0.00 C ATOM 264 C PHE A 22 9.712 -8.950 -2.956 1.00 0.00 C ATOM 265 O PHE A 22 9.855 -8.970 -1.750 1.00 0.00 O ATOM 266 CB PHE A 22 8.607 -9.732 -5.089 1.00 0.00 C ATOM 267 CG PHE A 22 9.645 -10.820 -5.235 1.00 0.00 C ATOM 268 CD1 PHE A 22 9.405 -12.091 -4.699 1.00 0.00 C ATOM 269 CD2 PHE A 22 10.848 -10.557 -5.903 1.00 0.00 C ATOM 270 CE1 PHE A 22 10.368 -13.100 -4.832 1.00 0.00 C ATOM 271 CE2 PHE A 22 11.809 -11.566 -6.036 1.00 0.00 C ATOM 272 CZ PHE A 22 11.570 -12.837 -5.501 1.00 0.00 C ATOM 0 H PHE A 22 7.767 -7.382 -3.799 1.00 0.00 H new ATOM 0 HA PHE A 22 8.072 -10.292 -3.051 1.00 0.00 H new ATOM 0 HB2 PHE A 22 7.665 -10.051 -5.536 1.00 0.00 H new ATOM 0 HB3 PHE A 22 8.926 -8.837 -5.623 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.478 -12.294 -4.183 1.00 0.00 H new ATOM 0 HD2 PHE A 22 11.034 -9.576 -6.315 1.00 0.00 H new ATOM 0 HE1 PHE A 22 10.183 -14.081 -4.419 1.00 0.00 H new ATOM 0 HE2 PHE A 22 12.736 -11.364 -6.552 1.00 0.00 H new ATOM 0 HZ PHE A 22 12.312 -13.615 -5.604 1.00 0.00 H new ATOM 282 N ARG A 23 10.668 -8.527 -3.740 1.00 0.00 N ATOM 283 CA ARG A 23 11.955 -8.061 -3.151 1.00 0.00 C ATOM 284 C ARG A 23 11.752 -6.715 -2.449 1.00 0.00 C ATOM 285 O ARG A 23 10.675 -6.409 -1.974 1.00 0.00 O ATOM 286 CB ARG A 23 12.906 -7.911 -4.342 1.00 0.00 C ATOM 287 CG ARG A 23 14.308 -8.378 -3.945 1.00 0.00 C ATOM 288 CD ARG A 23 14.765 -9.490 -4.892 1.00 0.00 C ATOM 289 NE ARG A 23 16.252 -9.381 -4.924 1.00 0.00 N ATOM 290 CZ ARG A 23 16.966 -10.300 -5.517 1.00 0.00 C ATOM 291 NH1 ARG A 23 16.380 -11.276 -6.157 1.00 0.00 N ATOM 292 NH2 ARG A 23 18.270 -10.243 -5.472 1.00 0.00 N ATOM 0 H ARG A 23 10.613 -8.484 -4.758 1.00 0.00 H new ATOM 0 HA ARG A 23 12.346 -8.754 -2.406 1.00 0.00 H new ATOM 0 HB2 ARG A 23 12.542 -8.497 -5.186 1.00 0.00 H new ATOM 0 HB3 ARG A 23 12.937 -6.871 -4.666 1.00 0.00 H new ATOM 0 HG2 ARG A 23 15.006 -7.542 -3.986 1.00 0.00 H new ATOM 0 HG3 ARG A 23 14.304 -8.740 -2.917 1.00 0.00 H new ATOM 0 HD2 ARG A 23 14.448 -10.469 -4.533 1.00 0.00 H new ATOM 0 HD3 ARG A 23 14.338 -9.362 -5.887 1.00 0.00 H new ATOM 0 HE ARG A 23 16.713 -8.586 -4.481 1.00 0.00 H new ATOM 0 HH11 ARG A 23 15.362 -11.322 -6.195 1.00 0.00 H new ATOM 0 HH12 ARG A 23 16.941 -11.992 -6.619 1.00 0.00 H new ATOM 0 HH21 ARG A 23 18.730 -9.481 -4.974 1.00 0.00 H new ATOM 0 HH22 ARG A 23 18.828 -10.960 -5.935 1.00 0.00 H new ATOM 306 N ASN A 24 12.773 -5.908 -2.383 1.00 0.00 N ATOM 307 CA ASN A 24 12.638 -4.581 -1.715 1.00 0.00 C ATOM 308 C ASN A 24 13.033 -3.465 -2.688 1.00 0.00 C ATOM 309 O ASN A 24 13.752 -2.550 -2.341 1.00 0.00 O ATOM 310 CB ASN A 24 13.600 -4.628 -0.525 1.00 0.00 C ATOM 311 CG ASN A 24 14.904 -5.318 -0.937 1.00 0.00 C ATOM 312 OD1 ASN A 24 15.550 -4.908 -1.881 1.00 0.00 O ATOM 313 ND2 ASN A 24 15.318 -6.357 -0.264 1.00 0.00 N ATOM 0 H ASN A 24 13.698 -6.109 -2.763 1.00 0.00 H new ATOM 0 HA ASN A 24 11.616 -4.380 -1.395 1.00 0.00 H new ATOM 0 HB2 ASN A 24 13.808 -3.617 -0.174 1.00 0.00 H new ATOM 0 HB3 ASN A 24 13.140 -5.165 0.305 1.00 0.00 H new ATOM 0 HD21 ASN A 24 16.184 -6.825 -0.530 1.00 0.00 H new ATOM 0 HD22 ASN A 24 14.775 -6.701 0.528 1.00 0.00 H new ATOM 320 N LEU A 25 12.567 -3.541 -3.904 1.00 0.00 N ATOM 321 CA LEU A 25 12.910 -2.494 -4.910 1.00 0.00 C ATOM 322 C LEU A 25 12.863 -1.100 -4.273 1.00 0.00 C ATOM 323 O LEU A 25 13.595 -0.208 -4.653 1.00 0.00 O ATOM 324 CB LEU A 25 11.838 -2.631 -5.993 1.00 0.00 C ATOM 325 CG LEU A 25 12.200 -3.792 -6.922 1.00 0.00 C ATOM 326 CD1 LEU A 25 11.147 -4.896 -6.796 1.00 0.00 C ATOM 327 CD2 LEU A 25 12.247 -3.292 -8.369 1.00 0.00 C ATOM 0 H LEU A 25 11.961 -4.286 -4.247 1.00 0.00 H new ATOM 0 HA LEU A 25 13.916 -2.617 -5.310 1.00 0.00 H new ATOM 0 HB2 LEU A 25 10.864 -2.806 -5.536 1.00 0.00 H new ATOM 0 HB3 LEU A 25 11.761 -1.705 -6.563 1.00 0.00 H new ATOM 0 HG LEU A 25 13.176 -4.189 -6.643 1.00 0.00 H new ATOM 0 HD11 LEU A 25 11.405 -5.723 -7.458 1.00 0.00 H new ATOM 0 HD12 LEU A 25 11.115 -5.252 -5.766 1.00 0.00 H new ATOM 0 HD13 LEU A 25 10.170 -4.500 -7.074 1.00 0.00 H new ATOM 0 HD21 LEU A 25 12.505 -4.118 -9.031 1.00 0.00 H new ATOM 0 HD22 LEU A 25 11.271 -2.894 -8.648 1.00 0.00 H new ATOM 0 HD23 LEU A 25 12.998 -2.507 -8.459 1.00 0.00 H new ATOM 339 N SER A 26 12.010 -0.906 -3.305 1.00 0.00 N ATOM 340 CA SER A 26 11.922 0.429 -2.643 1.00 0.00 C ATOM 341 C SER A 26 10.830 0.413 -1.567 1.00 0.00 C ATOM 342 O SER A 26 11.111 0.299 -0.391 1.00 0.00 O ATOM 343 CB SER A 26 11.570 1.412 -3.760 1.00 0.00 C ATOM 344 OG SER A 26 12.523 2.468 -3.773 1.00 0.00 O ATOM 0 H SER A 26 11.370 -1.613 -2.943 1.00 0.00 H new ATOM 0 HA SER A 26 12.852 0.705 -2.146 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.564 0.900 -4.722 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.568 1.812 -3.606 1.00 0.00 H new ATOM 0 HG SER A 26 12.302 3.100 -4.489 1.00 0.00 H new ATOM 350 N LEU A 27 9.585 0.521 -1.954 1.00 0.00 N ATOM 351 CA LEU A 27 8.494 0.506 -0.936 1.00 0.00 C ATOM 352 C LEU A 27 7.110 0.520 -1.603 1.00 0.00 C ATOM 353 O LEU A 27 6.133 0.929 -1.009 1.00 0.00 O ATOM 354 CB LEU A 27 8.728 1.769 -0.089 1.00 0.00 C ATOM 355 CG LEU A 27 7.960 2.967 -0.662 1.00 0.00 C ATOM 356 CD1 LEU A 27 8.343 4.225 0.117 1.00 0.00 C ATOM 357 CD2 LEU A 27 8.313 3.155 -2.142 1.00 0.00 C ATOM 0 H LEU A 27 9.279 0.618 -2.922 1.00 0.00 H new ATOM 0 HA LEU A 27 8.513 -0.398 -0.327 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.410 1.586 0.938 1.00 0.00 H new ATOM 0 HB3 LEU A 27 9.793 1.997 -0.057 1.00 0.00 H new ATOM 0 HG LEU A 27 6.889 2.787 -0.572 1.00 0.00 H new ATOM 0 HD11 LEU A 27 7.801 5.081 -0.285 1.00 0.00 H new ATOM 0 HD12 LEU A 27 8.087 4.094 1.168 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.415 4.398 0.024 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.764 4.007 -2.542 1.00 0.00 H new ATOM 0 HD22 LEU A 27 9.384 3.335 -2.241 1.00 0.00 H new ATOM 0 HD23 LEU A 27 8.043 2.257 -2.697 1.00 0.00 H new ATOM 369 N VAL A 28 7.012 0.063 -2.824 1.00 0.00 N ATOM 370 CA VAL A 28 5.683 0.046 -3.502 1.00 0.00 C ATOM 371 C VAL A 28 4.640 -0.552 -2.554 1.00 0.00 C ATOM 372 O VAL A 28 4.964 -1.014 -1.481 1.00 0.00 O ATOM 373 CB VAL A 28 5.882 -0.842 -4.735 1.00 0.00 C ATOM 374 CG1 VAL A 28 4.531 -1.366 -5.229 1.00 0.00 C ATOM 375 CG2 VAL A 28 6.541 -0.024 -5.848 1.00 0.00 C ATOM 0 H VAL A 28 7.789 -0.297 -3.378 1.00 0.00 H new ATOM 0 HA VAL A 28 5.331 1.039 -3.781 1.00 0.00 H new ATOM 0 HB VAL A 28 6.518 -1.686 -4.467 1.00 0.00 H new ATOM 0 HG11 VAL A 28 4.683 -1.996 -6.105 1.00 0.00 H new ATOM 0 HG12 VAL A 28 4.057 -1.950 -4.440 1.00 0.00 H new ATOM 0 HG13 VAL A 28 3.889 -0.525 -5.493 1.00 0.00 H new ATOM 0 HG21 VAL A 28 6.684 -0.653 -6.726 1.00 0.00 H new ATOM 0 HG22 VAL A 28 5.902 0.820 -6.106 1.00 0.00 H new ATOM 0 HG23 VAL A 28 7.508 0.345 -5.505 1.00 0.00 H new ATOM 385 N TRP A 29 3.393 -0.543 -2.923 1.00 0.00 N ATOM 386 CA TRP A 29 2.363 -1.111 -2.011 1.00 0.00 C ATOM 387 C TRP A 29 1.444 -2.071 -2.766 1.00 0.00 C ATOM 388 O TRP A 29 1.005 -1.795 -3.866 1.00 0.00 O ATOM 389 CB TRP A 29 1.594 0.100 -1.495 1.00 0.00 C ATOM 390 CG TRP A 29 2.514 0.932 -0.664 1.00 0.00 C ATOM 391 CD1 TRP A 29 3.508 1.712 -1.146 1.00 0.00 C ATOM 392 CD2 TRP A 29 2.552 1.068 0.785 1.00 0.00 C ATOM 393 NE1 TRP A 29 4.148 2.325 -0.085 1.00 0.00 N ATOM 394 CE2 TRP A 29 3.596 1.959 1.127 1.00 0.00 C ATOM 395 CE3 TRP A 29 1.786 0.511 1.823 1.00 0.00 C ATOM 396 CZ2 TRP A 29 3.872 2.287 2.454 1.00 0.00 C ATOM 397 CZ3 TRP A 29 2.061 0.836 3.161 1.00 0.00 C ATOM 398 CH2 TRP A 29 3.102 1.723 3.476 1.00 0.00 C ATOM 0 H TRP A 29 3.043 -0.172 -3.806 1.00 0.00 H new ATOM 0 HA TRP A 29 2.801 -1.691 -1.198 1.00 0.00 H new ATOM 0 HB2 TRP A 29 1.205 0.684 -2.329 1.00 0.00 H new ATOM 0 HB3 TRP A 29 0.736 -0.221 -0.904 1.00 0.00 H new ATOM 0 HD1 TRP A 29 3.760 1.836 -2.189 1.00 0.00 H new ATOM 0 HE1 TRP A 29 4.932 2.969 -0.185 1.00 0.00 H new ATOM 0 HE3 TRP A 29 0.981 -0.171 1.590 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 4.674 2.971 2.690 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 1.468 0.401 3.952 1.00 0.00 H new ATOM 0 HH2 TRP A 29 3.308 1.970 4.507 1.00 0.00 H new ATOM 409 N GLY A 30 1.155 -3.202 -2.183 1.00 0.00 N ATOM 410 CA GLY A 30 0.269 -4.187 -2.864 1.00 0.00 C ATOM 411 C GLY A 30 -1.071 -4.266 -2.134 1.00 0.00 C ATOM 412 O GLY A 30 -1.304 -5.156 -1.338 1.00 0.00 O ATOM 0 H GLY A 30 1.494 -3.486 -1.264 1.00 0.00 H new ATOM 0 HA2 GLY A 30 0.112 -3.893 -3.902 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.744 -5.168 -2.879 1.00 0.00 H new ATOM 416 N CYS A 31 -1.957 -3.346 -2.396 1.00 0.00 N ATOM 417 CA CYS A 31 -3.283 -3.374 -1.717 1.00 0.00 C ATOM 418 C CYS A 31 -3.939 -4.746 -1.901 1.00 0.00 C ATOM 419 O CYS A 31 -3.734 -5.413 -2.895 1.00 0.00 O ATOM 420 CB CYS A 31 -4.106 -2.285 -2.405 1.00 0.00 C ATOM 421 SG CYS A 31 -4.544 -1.009 -1.199 1.00 0.00 S ATOM 0 H CYS A 31 -1.821 -2.576 -3.051 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.203 -3.202 -0.644 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.536 -1.846 -3.224 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.008 -2.716 -2.839 1.00 0.00 H new ATOM 426 N SER A 32 -4.723 -5.172 -0.947 1.00 0.00 N ATOM 427 CA SER A 32 -5.386 -6.502 -1.069 1.00 0.00 C ATOM 428 C SER A 32 -6.782 -6.461 -0.443 1.00 0.00 C ATOM 429 O SER A 32 -6.976 -5.882 0.608 1.00 0.00 O ATOM 430 CB SER A 32 -4.482 -7.466 -0.298 1.00 0.00 C ATOM 431 OG SER A 32 -3.246 -7.603 -0.986 1.00 0.00 O ATOM 0 H SER A 32 -4.932 -4.658 -0.091 1.00 0.00 H new ATOM 0 HA SER A 32 -5.515 -6.804 -2.108 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.310 -7.093 0.711 1.00 0.00 H new ATOM 0 HB3 SER A 32 -4.967 -8.437 -0.200 1.00 0.00 H new ATOM 0 HG SER A 32 -2.664 -8.219 -0.494 1.00 0.00 H new ATOM 437 N PRO A 33 -7.711 -7.082 -1.116 1.00 0.00 N ATOM 438 CA PRO A 33 -9.110 -7.125 -0.625 1.00 0.00 C ATOM 439 C PRO A 33 -9.228 -8.059 0.583 1.00 0.00 C ATOM 440 O PRO A 33 -8.951 -9.238 0.498 1.00 0.00 O ATOM 441 CB PRO A 33 -9.889 -7.679 -1.815 1.00 0.00 C ATOM 442 CG PRO A 33 -8.885 -8.458 -2.603 1.00 0.00 C ATOM 443 CD PRO A 33 -7.548 -7.798 -2.386 1.00 0.00 C ATOM 0 HA PRO A 33 -9.476 -6.153 -0.294 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -10.712 -8.313 -1.487 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -10.323 -6.876 -2.411 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -8.860 -9.497 -2.276 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -9.145 -8.463 -3.661 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -6.744 -8.532 -2.331 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -7.302 -7.117 -3.200 1.00 0.00 H new ATOM 451 N VAL A 34 -9.642 -7.541 1.707 1.00 0.00 N ATOM 452 CA VAL A 34 -9.781 -8.402 2.917 1.00 0.00 C ATOM 453 C VAL A 34 -10.979 -9.342 2.754 1.00 0.00 C ATOM 454 O VAL A 34 -11.988 -9.196 3.414 1.00 0.00 O ATOM 455 CB VAL A 34 -10.018 -7.427 4.072 1.00 0.00 C ATOM 456 CG1 VAL A 34 -9.971 -8.185 5.400 1.00 0.00 C ATOM 457 CG2 VAL A 34 -8.930 -6.353 4.060 1.00 0.00 C ATOM 0 H VAL A 34 -9.890 -6.561 1.840 1.00 0.00 H new ATOM 0 HA VAL A 34 -8.904 -9.026 3.086 1.00 0.00 H new ATOM 0 HB VAL A 34 -10.995 -6.958 3.957 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -10.140 -7.489 6.222 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -10.745 -8.952 5.409 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -8.994 -8.654 5.517 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -9.097 -5.657 4.882 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.953 -6.823 4.175 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -8.963 -5.812 3.114 1.00 0.00 H new ATOM 467 N GLU A 35 -10.876 -10.301 1.877 1.00 0.00 N ATOM 468 CA GLU A 35 -12.011 -11.246 1.670 1.00 0.00 C ATOM 469 C GLU A 35 -12.330 -11.985 2.972 1.00 0.00 C ATOM 470 O GLU A 35 -11.421 -12.170 3.764 1.00 0.00 O ATOM 471 CB GLU A 35 -11.519 -12.226 0.605 1.00 0.00 C ATOM 472 CG GLU A 35 -10.359 -13.048 1.167 1.00 0.00 C ATOM 473 CD GLU A 35 -9.789 -13.945 0.066 1.00 0.00 C ATOM 474 OE1 GLU A 35 -9.828 -13.536 -1.082 1.00 0.00 O ATOM 475 OE2 GLU A 35 -9.324 -15.025 0.391 1.00 0.00 O ATOM 476 OXT GLU A 35 -13.479 -12.356 3.153 1.00 0.00 O ATOM 0 H GLU A 35 -10.056 -10.472 1.295 1.00 0.00 H new ATOM 0 HA GLU A 35 -12.924 -10.734 1.365 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -12.331 -12.885 0.299 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -11.197 -11.683 -0.284 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -9.582 -12.386 1.550 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -10.702 -13.655 2.005 1.00 0.00 H new TER 483 GLU A 35