USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 320 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 Set 1.1: A 30 LYS NZ :NH3+ -169:sc= 0.717 (180deg=0.629) USER MOD Set 1.2: A 34 SER OG : rot -1:sc= 0.334 USER MOD Single : A 1 MET CE :methyl 177:sc= 0 (180deg=-0.00965) USER MOD Single : A 1 MET N :NH3+ -125:sc= 0.157 (180deg=-0.26) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.102 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 98:sc= 2.22 USER MOD Single : A 25 THR OG1 : rot 168:sc= 1.34 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0.268 X(o=0.27,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -10.622 6.941 7.195 1.00 0.00 N ATOM 2 CA MET A 1 -9.808 7.847 6.349 1.00 0.00 C ATOM 3 C MET A 1 -10.694 8.495 5.299 1.00 0.00 C ATOM 4 O MET A 1 -11.901 8.272 5.301 1.00 0.00 O ATOM 5 CB MET A 1 -8.679 7.069 5.669 1.00 0.00 C ATOM 6 CG MET A 1 -7.622 6.553 6.631 1.00 0.00 C ATOM 7 SD MET A 1 -6.555 5.308 5.886 1.00 0.00 S ATOM 8 CE MET A 1 -5.620 6.306 4.727 1.00 0.00 C ATOM 0 H1 MET A 1 -10.507 7.203 8.195 1.00 0.00 H new ATOM 0 H2 MET A 1 -11.624 7.024 6.928 1.00 0.00 H new ATOM 0 H3 MET A 1 -10.306 5.960 7.056 1.00 0.00 H new ATOM 0 HA MET A 1 -9.368 8.620 6.979 1.00 0.00 H new ATOM 0 HB2 MET A 1 -9.107 6.225 5.128 1.00 0.00 H new ATOM 0 HB3 MET A 1 -8.201 7.712 4.930 1.00 0.00 H new ATOM 0 HG2 MET A 1 -7.013 7.388 6.977 1.00 0.00 H new ATOM 0 HG3 MET A 1 -8.111 6.129 7.508 1.00 0.00 H new ATOM 0 HE1 MET A 1 -4.878 5.684 4.227 1.00 0.00 H new ATOM 0 HE2 MET A 1 -6.296 6.732 3.986 1.00 0.00 H new ATOM 0 HE3 MET A 1 -5.116 7.110 5.263 1.00 0.00 H new ATOM 20 N THR A 2 -10.102 9.298 4.421 1.00 0.00 N ATOM 21 CA THR A 2 -10.849 9.960 3.361 1.00 0.00 C ATOM 22 C THR A 2 -11.472 8.936 2.399 1.00 0.00 C ATOM 23 O THR A 2 -12.685 8.937 2.203 1.00 0.00 O ATOM 24 CB THR A 2 -9.949 10.939 2.586 1.00 0.00 C ATOM 25 OG1 THR A 2 -8.742 11.168 3.331 1.00 0.00 O ATOM 26 CG2 THR A 2 -10.664 12.261 2.345 1.00 0.00 C ATOM 0 H THR A 2 -9.103 9.506 4.424 1.00 0.00 H new ATOM 0 HA THR A 2 -11.656 10.525 3.829 1.00 0.00 H new ATOM 0 HB THR A 2 -9.709 10.500 1.618 1.00 0.00 H new ATOM 0 HG1 THR A 2 -8.167 11.790 2.838 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.007 12.935 1.796 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.570 12.084 1.765 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.928 12.711 3.302 1.00 0.00 H new ATOM 34 N PRO A 3 -10.663 8.042 1.783 1.00 0.00 N ATOM 35 CA PRO A 3 -11.197 7.026 0.876 1.00 0.00 C ATOM 36 C PRO A 3 -11.944 5.931 1.634 1.00 0.00 C ATOM 37 O PRO A 3 -11.410 5.329 2.570 1.00 0.00 O ATOM 38 CB PRO A 3 -9.950 6.462 0.192 1.00 0.00 C ATOM 39 CG PRO A 3 -8.847 6.687 1.166 1.00 0.00 C ATOM 40 CD PRO A 3 -9.190 7.955 1.899 1.00 0.00 C ATOM 0 HA PRO A 3 -11.922 7.437 0.173 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.068 5.402 -0.034 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -9.753 6.969 -0.752 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.760 5.849 1.857 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -7.889 6.779 0.655 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -8.872 7.913 2.941 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.702 8.821 1.451 1.00 0.00 H new ATOM 48 N PHE A 4 -13.178 5.679 1.224 1.00 0.00 N ATOM 49 CA PHE A 4 -14.011 4.671 1.865 1.00 0.00 C ATOM 50 C PHE A 4 -13.802 3.308 1.220 1.00 0.00 C ATOM 51 O PHE A 4 -14.687 2.773 0.550 1.00 0.00 O ATOM 52 CB PHE A 4 -15.486 5.077 1.797 1.00 0.00 C ATOM 53 CG PHE A 4 -15.779 6.382 2.484 1.00 0.00 C ATOM 54 CD1 PHE A 4 -15.778 6.467 3.867 1.00 0.00 C ATOM 55 CD2 PHE A 4 -16.051 7.523 1.746 1.00 0.00 C ATOM 56 CE1 PHE A 4 -16.042 7.666 4.501 1.00 0.00 C ATOM 57 CE2 PHE A 4 -16.317 8.724 2.375 1.00 0.00 C ATOM 58 CZ PHE A 4 -16.312 8.796 3.754 1.00 0.00 C ATOM 0 H PHE A 4 -13.627 6.162 0.446 1.00 0.00 H new ATOM 0 HA PHE A 4 -13.718 4.600 2.912 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -15.787 5.150 0.752 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -16.092 4.292 2.250 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -15.569 5.586 4.456 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -16.055 7.473 0.667 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -16.037 7.720 5.580 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -16.529 9.606 1.789 1.00 0.00 H new ATOM 0 HZ PHE A 4 -16.519 9.734 4.248 1.00 0.00 H new ATOM 68 N TRP A 5 -12.611 2.765 1.409 1.00 0.00 N ATOM 69 CA TRP A 5 -12.266 1.460 0.866 1.00 0.00 C ATOM 70 C TRP A 5 -12.948 0.355 1.667 1.00 0.00 C ATOM 71 O TRP A 5 -13.095 0.456 2.885 1.00 0.00 O ATOM 72 CB TRP A 5 -10.748 1.264 0.867 1.00 0.00 C ATOM 73 CG TRP A 5 -10.081 1.843 -0.344 1.00 0.00 C ATOM 74 CD1 TRP A 5 -9.903 3.164 -0.628 1.00 0.00 C ATOM 75 CD2 TRP A 5 -9.505 1.116 -1.435 1.00 0.00 C ATOM 76 NE1 TRP A 5 -9.252 3.306 -1.829 1.00 0.00 N ATOM 77 CE2 TRP A 5 -8.997 2.063 -2.344 1.00 0.00 C ATOM 78 CE3 TRP A 5 -9.368 -0.242 -1.733 1.00 0.00 C ATOM 79 CZ2 TRP A 5 -8.365 1.694 -3.529 1.00 0.00 C ATOM 80 CZ3 TRP A 5 -8.740 -0.606 -2.909 1.00 0.00 C ATOM 81 CH2 TRP A 5 -8.245 0.359 -3.794 1.00 0.00 C ATOM 0 H TRP A 5 -11.861 3.211 1.938 1.00 0.00 H new ATOM 0 HA TRP A 5 -12.619 1.409 -0.164 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -10.328 1.725 1.761 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -10.525 0.199 0.923 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -10.227 3.981 0.000 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -9.000 4.192 -2.266 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -9.746 -0.994 -1.056 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -7.983 2.437 -4.214 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -8.629 -1.653 -3.149 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -7.758 0.042 -4.705 1.00 0.00 H new ATOM 92 N ARG A 6 -13.361 -0.696 0.973 1.00 0.00 N ATOM 93 CA ARG A 6 -14.044 -1.815 1.607 1.00 0.00 C ATOM 94 C ARG A 6 -13.069 -2.701 2.377 1.00 0.00 C ATOM 95 O ARG A 6 -11.878 -2.752 2.064 1.00 0.00 O ATOM 96 CB ARG A 6 -14.784 -2.651 0.560 1.00 0.00 C ATOM 97 CG ARG A 6 -15.895 -1.896 -0.152 1.00 0.00 C ATOM 98 CD ARG A 6 -16.728 -2.822 -1.025 1.00 0.00 C ATOM 99 NE ARG A 6 -15.940 -3.433 -2.099 1.00 0.00 N ATOM 100 CZ ARG A 6 -16.058 -4.706 -2.482 1.00 0.00 C ATOM 101 NH1 ARG A 6 -16.927 -5.511 -1.873 1.00 0.00 N ATOM 102 NH2 ARG A 6 -15.308 -5.176 -3.475 1.00 0.00 N ATOM 0 H ARG A 6 -13.234 -0.797 -0.034 1.00 0.00 H new ATOM 0 HA ARG A 6 -14.763 -1.402 2.315 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -14.067 -3.008 -0.180 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -15.207 -3.531 1.044 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -16.537 -1.413 0.584 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -15.464 -1.106 -0.766 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -17.164 -3.606 -0.406 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -17.556 -2.261 -1.459 1.00 0.00 H new ATOM 0 HE ARG A 6 -15.259 -2.849 -2.584 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -17.505 -5.155 -1.111 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -17.015 -6.483 -2.168 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -14.642 -4.563 -3.945 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -15.399 -6.149 -3.767 1.00 0.00 H new ATOM 116 N GLY A 7 -13.600 -3.405 3.370 1.00 0.00 N ATOM 117 CA GLY A 7 -12.802 -4.294 4.187 1.00 0.00 C ATOM 118 C GLY A 7 -12.529 -5.599 3.480 1.00 0.00 C ATOM 119 O GLY A 7 -13.159 -6.618 3.761 1.00 0.00 O ATOM 0 H GLY A 7 -14.587 -3.373 3.625 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.858 -3.810 4.438 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.319 -4.489 5.126 1.00 0.00 H new ATOM 123 N VAL A 8 -11.624 -5.535 2.523 1.00 0.00 N ATOM 124 CA VAL A 8 -11.224 -6.697 1.737 1.00 0.00 C ATOM 125 C VAL A 8 -10.615 -7.795 2.613 1.00 0.00 C ATOM 126 O VAL A 8 -10.246 -7.560 3.761 1.00 0.00 O ATOM 127 CB VAL A 8 -10.220 -6.301 0.636 1.00 0.00 C ATOM 128 CG1 VAL A 8 -10.934 -5.571 -0.491 1.00 0.00 C ATOM 129 CG2 VAL A 8 -9.098 -5.442 1.206 1.00 0.00 C ATOM 0 H VAL A 8 -11.141 -4.675 2.264 1.00 0.00 H new ATOM 0 HA VAL A 8 -12.129 -7.090 1.273 1.00 0.00 H new ATOM 0 HB VAL A 8 -9.775 -7.212 0.234 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -10.213 -5.297 -1.261 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -11.695 -6.222 -0.921 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -11.406 -4.670 -0.099 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -8.403 -5.176 0.410 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -9.519 -4.534 1.639 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -8.569 -6.000 1.978 1.00 0.00 H new ATOM 139 N SER A 9 -10.485 -8.988 2.039 1.00 0.00 N ATOM 140 CA SER A 9 -9.950 -10.149 2.750 1.00 0.00 C ATOM 141 C SER A 9 -8.429 -10.114 2.873 1.00 0.00 C ATOM 142 O SER A 9 -7.786 -11.135 3.119 1.00 0.00 O ATOM 143 CB SER A 9 -10.374 -11.411 2.017 1.00 0.00 C ATOM 144 OG SER A 9 -11.698 -11.282 1.524 1.00 0.00 O ATOM 0 H SER A 9 -10.746 -9.178 1.072 1.00 0.00 H new ATOM 0 HA SER A 9 -10.351 -10.133 3.763 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.690 -11.605 1.191 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.312 -12.267 2.690 1.00 0.00 H new ATOM 0 HG SER A 9 -11.953 -12.103 1.054 1.00 0.00 H new ATOM 150 N LEU A 10 -7.872 -8.941 2.699 1.00 0.00 N ATOM 151 CA LEU A 10 -6.444 -8.734 2.801 1.00 0.00 C ATOM 152 C LEU A 10 -6.186 -7.341 3.342 1.00 0.00 C ATOM 153 O LEU A 10 -7.042 -6.765 4.008 1.00 0.00 O ATOM 154 CB LEU A 10 -5.726 -8.986 1.460 1.00 0.00 C ATOM 155 CG LEU A 10 -6.053 -8.042 0.299 1.00 0.00 C ATOM 156 CD1 LEU A 10 -5.008 -8.196 -0.791 1.00 0.00 C ATOM 157 CD2 LEU A 10 -7.435 -8.326 -0.266 1.00 0.00 C ATOM 0 H LEU A 10 -8.399 -8.095 2.481 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.026 -9.463 3.496 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.652 -8.941 1.639 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.954 -10.003 1.142 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.045 -7.019 0.674 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.242 -7.524 -1.617 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.025 -7.950 -0.390 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.006 -9.225 -1.150 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.640 -7.641 -1.089 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.475 -9.353 -0.630 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -8.183 -8.189 0.515 1.00 0.00 H new ATOM 169 N ARG A 11 -5.030 -6.795 3.057 1.00 0.00 N ATOM 170 CA ARG A 11 -4.680 -5.478 3.575 1.00 0.00 C ATOM 171 C ARG A 11 -5.087 -4.362 2.622 1.00 0.00 C ATOM 172 O ARG A 11 -4.620 -4.301 1.484 1.00 0.00 O ATOM 173 CB ARG A 11 -3.184 -5.398 3.880 1.00 0.00 C ATOM 174 CG ARG A 11 -2.832 -5.786 5.308 1.00 0.00 C ATOM 175 CD ARG A 11 -3.270 -7.208 5.634 1.00 0.00 C ATOM 176 NE ARG A 11 -2.199 -7.979 6.265 1.00 0.00 N ATOM 177 CZ ARG A 11 -1.585 -9.010 5.685 1.00 0.00 C ATOM 178 NH1 ARG A 11 -1.966 -9.423 4.481 1.00 0.00 N ATOM 179 NH2 ARG A 11 -0.592 -9.635 6.309 1.00 0.00 N ATOM 0 H ARG A 11 -4.315 -7.231 2.475 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.238 -5.338 4.501 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.646 -6.050 3.192 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.837 -4.382 3.693 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.756 -5.695 5.454 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.308 -5.092 6.001 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.135 -7.178 6.297 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.587 -7.709 4.719 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.905 -7.712 7.204 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.730 -8.951 3.998 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.494 -10.212 4.040 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.297 -9.326 7.235 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.125 -10.424 5.862 1.00 0.00 H new ATOM 193 N PRO A 12 -5.997 -3.480 3.072 1.00 0.00 N ATOM 194 CA PRO A 12 -6.457 -2.336 2.287 1.00 0.00 C ATOM 195 C PRO A 12 -5.401 -1.230 2.249 1.00 0.00 C ATOM 196 O PRO A 12 -4.243 -1.459 2.580 1.00 0.00 O ATOM 197 CB PRO A 12 -7.713 -1.851 3.031 1.00 0.00 C ATOM 198 CG PRO A 12 -7.982 -2.867 4.093 1.00 0.00 C ATOM 199 CD PRO A 12 -6.673 -3.543 4.372 1.00 0.00 C ATOM 0 HA PRO A 12 -6.654 -2.603 1.249 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.552 -0.865 3.467 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.560 -1.764 2.351 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.374 -2.394 4.993 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.729 -3.588 3.761 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.108 -3.027 5.148 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.811 -4.571 4.708 1.00 0.00 H new ATOM 207 N ILE A 13 -5.812 -0.031 1.866 1.00 0.00 N ATOM 208 CA ILE A 13 -4.893 1.103 1.774 1.00 0.00 C ATOM 209 C ILE A 13 -4.329 1.510 3.135 1.00 0.00 C ATOM 210 O ILE A 13 -3.113 1.551 3.320 1.00 0.00 O ATOM 211 CB ILE A 13 -5.573 2.323 1.100 1.00 0.00 C ATOM 212 CG1 ILE A 13 -4.766 3.605 1.350 1.00 0.00 C ATOM 213 CG2 ILE A 13 -7.008 2.485 1.590 1.00 0.00 C ATOM 214 CD1 ILE A 13 -5.405 4.853 0.780 1.00 0.00 C ATOM 0 H ILE A 13 -6.776 0.186 1.613 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.060 0.772 1.155 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.600 2.142 0.025 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -4.633 3.735 2.424 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.772 3.487 0.917 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -7.464 3.347 1.103 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -7.578 1.588 1.348 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -7.009 2.636 2.670 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -4.776 5.716 0.998 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.513 4.746 -0.299 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.387 4.997 1.231 1.00 0.00 H new ATOM 226 N GLY A 14 -5.205 1.789 4.085 1.00 0.00 N ATOM 227 CA GLY A 14 -4.761 2.208 5.400 1.00 0.00 C ATOM 228 C GLY A 14 -4.319 1.054 6.277 1.00 0.00 C ATOM 229 O GLY A 14 -4.663 1.003 7.455 1.00 0.00 O ATOM 0 H GLY A 14 -6.217 1.733 3.971 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.934 2.910 5.291 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.570 2.744 5.896 1.00 0.00 H new ATOM 233 N ALA A 15 -3.540 0.137 5.722 1.00 0.00 N ATOM 234 CA ALA A 15 -3.074 -1.009 6.492 1.00 0.00 C ATOM 235 C ALA A 15 -1.555 -1.113 6.510 1.00 0.00 C ATOM 236 O ALA A 15 -0.852 -0.335 5.854 1.00 0.00 O ATOM 237 CB ALA A 15 -3.669 -2.291 5.941 1.00 0.00 C ATOM 0 H ALA A 15 -3.220 0.162 4.754 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.407 -0.861 7.519 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.312 -3.139 6.526 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.756 -2.242 5.999 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.367 -2.415 4.901 1.00 0.00 H new ATOM 243 N SER A 16 -1.059 -2.057 7.298 1.00 0.00 N ATOM 244 CA SER A 16 0.367 -2.307 7.403 1.00 0.00 C ATOM 245 C SER A 16 0.763 -3.343 6.360 1.00 0.00 C ATOM 246 O SER A 16 -0.099 -4.050 5.841 1.00 0.00 O ATOM 247 CB SER A 16 0.710 -2.791 8.812 1.00 0.00 C ATOM 248 OG SER A 16 0.018 -2.025 9.786 1.00 0.00 O ATOM 0 H SER A 16 -1.633 -2.667 7.879 1.00 0.00 H new ATOM 0 HA SER A 16 0.922 -1.387 7.220 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.446 -3.844 8.915 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.785 -2.714 8.977 1.00 0.00 H new ATOM 0 HG SER A 16 0.248 -2.350 10.682 1.00 0.00 H new ATOM 254 N CYS A 17 2.046 -3.460 6.062 1.00 0.00 N ATOM 255 CA CYS A 17 2.469 -4.393 5.036 1.00 0.00 C ATOM 256 C CYS A 17 3.592 -5.323 5.480 1.00 0.00 C ATOM 257 O CYS A 17 4.354 -5.037 6.405 1.00 0.00 O ATOM 258 CB CYS A 17 2.920 -3.617 3.808 1.00 0.00 C ATOM 259 SG CYS A 17 3.334 -4.649 2.378 1.00 0.00 S ATOM 0 H CYS A 17 2.798 -2.932 6.506 1.00 0.00 H new ATOM 0 HA CYS A 17 1.608 -5.024 4.814 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.130 -2.922 3.522 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.791 -3.018 4.072 1.00 0.00 H new ATOM 264 N ARG A 18 3.662 -6.440 4.778 1.00 0.00 N ATOM 265 CA ARG A 18 4.669 -7.472 4.987 1.00 0.00 C ATOM 266 C ARG A 18 5.292 -7.825 3.637 1.00 0.00 C ATOM 267 O ARG A 18 6.485 -8.118 3.533 1.00 0.00 O ATOM 268 CB ARG A 18 4.029 -8.716 5.616 1.00 0.00 C ATOM 269 CG ARG A 18 5.027 -9.782 6.050 1.00 0.00 C ATOM 270 CD ARG A 18 5.349 -10.768 4.932 1.00 0.00 C ATOM 271 NE ARG A 18 4.149 -11.392 4.373 1.00 0.00 N ATOM 272 CZ ARG A 18 4.148 -12.183 3.299 1.00 0.00 C ATOM 273 NH1 ARG A 18 5.277 -12.420 2.638 1.00 0.00 N ATOM 274 NH2 ARG A 18 3.007 -12.717 2.875 1.00 0.00 N ATOM 0 H ARG A 18 3.006 -6.662 4.029 1.00 0.00 H new ATOM 0 HA ARG A 18 5.439 -7.105 5.665 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.442 -8.410 6.482 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.335 -9.155 4.899 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.947 -9.301 6.382 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.625 -10.325 6.905 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.888 -10.250 4.139 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.013 -11.543 5.315 1.00 0.00 H new ATOM 0 HE ARG A 18 3.257 -11.211 4.834 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.150 -11.996 2.952 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.270 -13.026 1.817 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.137 -12.521 3.370 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.001 -13.322 2.054 1.00 0.00 H new ATOM 288 N ASP A 19 4.452 -7.768 2.618 1.00 0.00 N ATOM 289 CA ASP A 19 4.809 -8.067 1.237 1.00 0.00 C ATOM 290 C ASP A 19 3.805 -7.338 0.357 1.00 0.00 C ATOM 291 O ASP A 19 2.682 -7.110 0.806 1.00 0.00 O ATOM 292 CB ASP A 19 4.733 -9.583 0.998 1.00 0.00 C ATOM 293 CG ASP A 19 5.098 -10.002 -0.415 1.00 0.00 C ATOM 294 OD1 ASP A 19 4.270 -9.807 -1.333 1.00 0.00 O ATOM 295 OD2 ASP A 19 6.195 -10.557 -0.599 1.00 0.00 O ATOM 0 H ASP A 19 3.473 -7.505 2.729 1.00 0.00 H new ATOM 0 HA ASP A 19 5.825 -7.745 1.010 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.400 -10.085 1.699 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.722 -9.925 1.218 1.00 0.00 H new ATOM 300 N ASP A 20 4.172 -6.960 -0.861 1.00 0.00 N ATOM 301 CA ASP A 20 3.237 -6.239 -1.730 1.00 0.00 C ATOM 302 C ASP A 20 1.936 -7.020 -1.890 1.00 0.00 C ATOM 303 O ASP A 20 0.850 -6.438 -1.917 1.00 0.00 O ATOM 304 CB ASP A 20 3.826 -5.977 -3.115 1.00 0.00 C ATOM 305 CG ASP A 20 5.138 -5.228 -3.068 1.00 0.00 C ATOM 306 OD1 ASP A 20 5.107 -3.981 -2.996 1.00 0.00 O ATOM 307 OD2 ASP A 20 6.195 -5.885 -3.100 1.00 0.00 O ATOM 0 H ASP A 20 5.091 -7.134 -1.268 1.00 0.00 H new ATOM 0 HA ASP A 20 3.041 -5.281 -1.248 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.975 -6.928 -3.626 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.110 -5.407 -3.706 1.00 0.00 H new ATOM 312 N SER A 21 2.056 -8.345 -1.957 1.00 0.00 N ATOM 313 CA SER A 21 0.908 -9.234 -2.131 1.00 0.00 C ATOM 314 C SER A 21 -0.062 -9.145 -0.954 1.00 0.00 C ATOM 315 O SER A 21 -1.235 -9.491 -1.082 1.00 0.00 O ATOM 316 CB SER A 21 1.389 -10.676 -2.299 1.00 0.00 C ATOM 317 OG SER A 21 2.593 -10.723 -3.053 1.00 0.00 O ATOM 0 H SER A 21 2.950 -8.832 -1.892 1.00 0.00 H new ATOM 0 HA SER A 21 0.374 -8.916 -3.027 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.550 -11.126 -1.320 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.619 -11.265 -2.798 1.00 0.00 H new ATOM 0 HG SER A 21 3.358 -10.786 -2.444 1.00 0.00 H new ATOM 323 N GLU A 22 0.434 -8.682 0.184 1.00 0.00 N ATOM 324 CA GLU A 22 -0.389 -8.545 1.375 1.00 0.00 C ATOM 325 C GLU A 22 -1.365 -7.390 1.206 1.00 0.00 C ATOM 326 O GLU A 22 -2.467 -7.402 1.769 1.00 0.00 O ATOM 327 CB GLU A 22 0.491 -8.305 2.604 1.00 0.00 C ATOM 328 CG GLU A 22 1.496 -9.414 2.862 1.00 0.00 C ATOM 329 CD GLU A 22 0.954 -10.493 3.775 1.00 0.00 C ATOM 330 OE1 GLU A 22 -0.120 -11.045 3.478 1.00 0.00 O ATOM 331 OE2 GLU A 22 1.597 -10.783 4.804 1.00 0.00 O ATOM 0 H GLU A 22 1.405 -8.394 0.307 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.950 -9.468 1.518 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.026 -7.364 2.478 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.147 -8.194 3.481 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.789 -9.861 1.912 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.396 -8.987 3.305 1.00 0.00 H new ATOM 338 N CYS A 23 -0.963 -6.406 0.407 1.00 0.00 N ATOM 339 CA CYS A 23 -1.785 -5.235 0.167 1.00 0.00 C ATOM 340 C CYS A 23 -2.568 -5.396 -1.126 1.00 0.00 C ATOM 341 O CYS A 23 -2.033 -5.837 -2.141 1.00 0.00 O ATOM 342 CB CYS A 23 -0.920 -3.973 0.104 1.00 0.00 C ATOM 343 SG CYS A 23 0.087 -3.673 1.594 1.00 0.00 S ATOM 0 H CYS A 23 -0.069 -6.401 -0.084 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.487 -5.134 0.994 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.258 -4.044 -0.759 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.567 -3.112 -0.061 1.00 0.00 H new ATOM 348 N ILE A 24 -3.840 -5.034 -1.064 1.00 0.00 N ATOM 349 CA ILE A 24 -4.750 -5.117 -2.204 1.00 0.00 C ATOM 350 C ILE A 24 -4.201 -4.412 -3.448 1.00 0.00 C ATOM 351 O ILE A 24 -4.369 -4.888 -4.569 1.00 0.00 O ATOM 352 CB ILE A 24 -6.122 -4.517 -1.827 1.00 0.00 C ATOM 353 CG1 ILE A 24 -7.106 -4.621 -2.993 1.00 0.00 C ATOM 354 CG2 ILE A 24 -5.979 -3.068 -1.370 1.00 0.00 C ATOM 355 CD1 ILE A 24 -8.467 -4.047 -2.675 1.00 0.00 C ATOM 0 H ILE A 24 -4.276 -4.671 -0.216 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.858 -6.173 -2.451 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.521 -5.097 -0.995 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.692 -4.101 -3.857 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.217 -5.668 -3.274 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -6.960 -2.670 -1.111 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.327 -3.024 -0.497 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.547 -2.473 -2.175 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -9.118 -4.152 -3.543 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -8.900 -4.583 -1.830 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -8.367 -2.992 -2.422 1.00 0.00 H new ATOM 367 N THR A 25 -3.549 -3.284 -3.241 1.00 0.00 N ATOM 368 CA THR A 25 -2.989 -2.507 -4.337 1.00 0.00 C ATOM 369 C THR A 25 -1.594 -2.981 -4.755 1.00 0.00 C ATOM 370 O THR A 25 -1.029 -2.464 -5.718 1.00 0.00 O ATOM 371 CB THR A 25 -2.920 -1.023 -3.950 1.00 0.00 C ATOM 372 OG1 THR A 25 -2.922 -0.900 -2.519 1.00 0.00 O ATOM 373 CG2 THR A 25 -4.095 -0.255 -4.533 1.00 0.00 C ATOM 0 H THR A 25 -3.392 -2.880 -2.317 1.00 0.00 H new ATOM 0 HA THR A 25 -3.654 -2.651 -5.189 1.00 0.00 H new ATOM 0 HB THR A 25 -2.000 -0.601 -4.355 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.686 0.018 -2.269 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.023 0.794 -4.245 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.078 -0.334 -5.620 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.027 -0.673 -4.153 1.00 0.00 H new ATOM 381 N ARG A 26 -1.055 -3.970 -4.036 1.00 0.00 N ATOM 382 CA ARG A 26 0.280 -4.514 -4.314 1.00 0.00 C ATOM 383 C ARG A 26 1.333 -3.402 -4.369 1.00 0.00 C ATOM 384 O ARG A 26 2.008 -3.208 -5.379 1.00 0.00 O ATOM 385 CB ARG A 26 0.287 -5.325 -5.616 1.00 0.00 C ATOM 386 CG ARG A 26 1.593 -6.072 -5.837 1.00 0.00 C ATOM 387 CD ARG A 26 1.501 -7.088 -6.962 1.00 0.00 C ATOM 388 NE ARG A 26 2.728 -7.884 -7.056 1.00 0.00 N ATOM 389 CZ ARG A 26 3.074 -8.820 -6.167 1.00 0.00 C ATOM 390 NH1 ARG A 26 2.241 -9.141 -5.185 1.00 0.00 N ATOM 391 NH2 ARG A 26 4.246 -9.440 -6.265 1.00 0.00 N ATOM 0 H ARG A 26 -1.528 -4.415 -3.249 1.00 0.00 H new ATOM 0 HA ARG A 26 0.537 -5.184 -3.493 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.536 -6.039 -5.599 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.110 -4.655 -6.457 1.00 0.00 H new ATOM 0 HG2 ARG A 26 2.383 -5.356 -6.063 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.877 -6.580 -4.916 1.00 0.00 H new ATOM 0 HD2 ARG A 26 0.649 -7.746 -6.793 1.00 0.00 H new ATOM 0 HD3 ARG A 26 1.324 -6.574 -7.907 1.00 0.00 H new ATOM 0 HE ARG A 26 3.353 -7.714 -7.844 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.338 -8.673 -5.109 1.00 0.00 H new ATOM 0 HH12 ARG A 26 2.504 -9.855 -4.506 1.00 0.00 H new ATOM 0 HH21 ARG A 26 4.887 -9.202 -7.022 1.00 0.00 H new ATOM 0 HH22 ARG A 26 4.504 -10.153 -5.583 1.00 0.00 H new ATOM 405 N LEU A 27 1.451 -2.668 -3.276 1.00 0.00 N ATOM 406 CA LEU A 27 2.424 -1.593 -3.176 1.00 0.00 C ATOM 407 C LEU A 27 2.881 -1.469 -1.731 1.00 0.00 C ATOM 408 O LEU A 27 2.293 -0.738 -0.930 1.00 0.00 O ATOM 409 CB LEU A 27 1.839 -0.272 -3.683 1.00 0.00 C ATOM 410 CG LEU A 27 2.855 0.667 -4.339 1.00 0.00 C ATOM 411 CD1 LEU A 27 2.186 1.529 -5.396 1.00 0.00 C ATOM 412 CD2 LEU A 27 3.532 1.535 -3.292 1.00 0.00 C ATOM 0 H LEU A 27 0.881 -2.798 -2.440 1.00 0.00 H new ATOM 0 HA LEU A 27 3.283 -1.827 -3.805 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.050 -0.492 -4.403 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.372 0.248 -2.847 1.00 0.00 H new ATOM 0 HG LEU A 27 3.617 0.059 -4.827 1.00 0.00 H new ATOM 0 HD11 LEU A 27 2.926 2.189 -5.849 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.750 0.890 -6.164 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.401 2.128 -4.934 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.251 2.196 -3.777 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.782 2.132 -2.774 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.050 0.900 -2.573 1.00 0.00 H new ATOM 424 N CYS A 28 3.928 -2.203 -1.412 1.00 0.00 N ATOM 425 CA CYS A 28 4.479 -2.236 -0.071 1.00 0.00 C ATOM 426 C CYS A 28 5.516 -1.129 0.127 1.00 0.00 C ATOM 427 O CYS A 28 6.723 -1.366 0.078 1.00 0.00 O ATOM 428 CB CYS A 28 5.093 -3.617 0.175 1.00 0.00 C ATOM 429 SG CYS A 28 5.227 -4.082 1.928 1.00 0.00 S ATOM 0 H CYS A 28 4.423 -2.796 -2.078 1.00 0.00 H new ATOM 0 HA CYS A 28 3.683 -2.059 0.652 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.491 -4.365 -0.341 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.087 -3.643 -0.272 1.00 0.00 H new ATOM 434 N ARG A 29 5.037 0.085 0.372 1.00 0.00 N ATOM 435 CA ARG A 29 5.921 1.225 0.564 1.00 0.00 C ATOM 436 C ARG A 29 5.886 1.690 2.016 1.00 0.00 C ATOM 437 O ARG A 29 4.812 1.818 2.611 1.00 0.00 O ATOM 438 CB ARG A 29 5.530 2.370 -0.375 1.00 0.00 C ATOM 439 CG ARG A 29 6.641 3.390 -0.589 1.00 0.00 C ATOM 440 CD ARG A 29 6.446 4.179 -1.877 1.00 0.00 C ATOM 441 NE ARG A 29 5.228 4.990 -1.852 1.00 0.00 N ATOM 442 CZ ARG A 29 5.166 6.258 -2.273 1.00 0.00 C ATOM 443 NH1 ARG A 29 6.243 6.861 -2.757 1.00 0.00 N ATOM 444 NH2 ARG A 29 4.017 6.917 -2.219 1.00 0.00 N ATOM 0 H ARG A 29 4.043 0.304 0.442 1.00 0.00 H new ATOM 0 HA ARG A 29 6.939 0.916 0.326 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.239 1.954 -1.340 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.655 2.878 0.030 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.671 4.077 0.257 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.603 2.878 -0.619 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.308 4.827 -2.038 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.404 3.489 -2.720 1.00 0.00 H new ATOM 0 HE ARG A 29 4.375 4.562 -1.492 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.129 6.358 -2.811 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.186 7.828 -3.076 1.00 0.00 H new ATOM 0 HH21 ARG A 29 3.182 6.457 -1.857 1.00 0.00 H new ATOM 0 HH22 ARG A 29 3.968 7.884 -2.540 1.00 0.00 H new ATOM 458 N LYS A 30 7.068 1.952 2.576 1.00 0.00 N ATOM 459 CA LYS A 30 7.204 2.393 3.971 1.00 0.00 C ATOM 460 C LYS A 30 6.707 1.298 4.907 1.00 0.00 C ATOM 461 O LYS A 30 6.217 1.575 6.000 1.00 0.00 O ATOM 462 CB LYS A 30 6.429 3.693 4.242 1.00 0.00 C ATOM 463 CG LYS A 30 6.489 4.711 3.111 1.00 0.00 C ATOM 464 CD LYS A 30 5.536 5.875 3.351 1.00 0.00 C ATOM 465 CE LYS A 30 4.137 5.406 3.749 1.00 0.00 C ATOM 466 NZ LYS A 30 3.528 4.495 2.735 1.00 0.00 N ATOM 0 H LYS A 30 7.956 1.866 2.081 1.00 0.00 H new ATOM 0 HA LYS A 30 8.260 2.591 4.153 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.385 3.445 4.436 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.821 4.153 5.149 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.507 5.088 3.014 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.239 4.224 2.169 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.939 6.516 4.135 1.00 0.00 H new ATOM 0 HD3 LYS A 30 5.470 6.480 2.447 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.189 4.892 4.709 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.492 6.274 3.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.521 4.355 2.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.621 4.917 1.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.017 3.578 2.754 1.00 0.00 H new ATOM 480 N ARG A 31 6.815 0.056 4.435 1.00 0.00 N ATOM 481 CA ARG A 31 6.383 -1.122 5.185 1.00 0.00 C ATOM 482 C ARG A 31 4.873 -1.093 5.434 1.00 0.00 C ATOM 483 O ARG A 31 4.364 -1.766 6.332 1.00 0.00 O ATOM 484 CB ARG A 31 7.145 -1.239 6.511 1.00 0.00 C ATOM 485 CG ARG A 31 7.341 -2.676 6.966 1.00 0.00 C ATOM 486 CD ARG A 31 8.128 -3.469 5.935 1.00 0.00 C ATOM 487 NE ARG A 31 8.179 -4.895 6.248 1.00 0.00 N ATOM 488 CZ ARG A 31 7.976 -5.861 5.351 1.00 0.00 C ATOM 489 NH1 ARG A 31 7.672 -5.553 4.093 1.00 0.00 N ATOM 490 NH2 ARG A 31 8.067 -7.136 5.710 1.00 0.00 N ATOM 0 H ARG A 31 7.206 -0.161 3.518 1.00 0.00 H new ATOM 0 HA ARG A 31 6.611 -2.001 4.582 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.120 -0.762 6.405 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.604 -0.691 7.283 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.867 -2.691 7.921 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.371 -3.146 7.129 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.676 -3.332 4.953 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.143 -3.076 5.876 1.00 0.00 H new ATOM 0 HE ARG A 31 8.382 -5.168 7.210 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.594 -4.576 3.812 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.517 -6.294 3.410 1.00 0.00 H new ATOM 0 HH21 ARG A 31 8.293 -7.379 6.674 1.00 0.00 H new ATOM 0 HH22 ARG A 31 7.911 -7.872 5.021 1.00 0.00 H new ATOM 504 N ARG A 32 4.156 -0.319 4.627 1.00 0.00 N ATOM 505 CA ARG A 32 2.712 -0.216 4.756 1.00 0.00 C ATOM 506 C ARG A 32 2.077 -0.173 3.380 1.00 0.00 C ATOM 507 O ARG A 32 2.768 0.003 2.377 1.00 0.00 O ATOM 508 CB ARG A 32 2.315 1.027 5.556 1.00 0.00 C ATOM 509 CG ARG A 32 2.536 0.890 7.054 1.00 0.00 C ATOM 510 CD ARG A 32 1.719 1.906 7.834 1.00 0.00 C ATOM 511 NE ARG A 32 0.279 1.693 7.675 1.00 0.00 N ATOM 512 CZ ARG A 32 -0.651 2.291 8.422 1.00 0.00 C ATOM 513 NH1 ARG A 32 -0.294 3.139 9.382 1.00 0.00 N ATOM 514 NH2 ARG A 32 -1.936 2.040 8.207 1.00 0.00 N ATOM 0 H ARG A 32 4.554 0.246 3.877 1.00 0.00 H new ATOM 0 HA ARG A 32 2.353 -1.092 5.295 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.886 1.880 5.191 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.263 1.245 5.372 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.265 -0.117 7.372 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.594 1.022 7.280 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.980 1.846 8.891 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.976 2.911 7.499 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.032 1.048 6.949 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.693 3.334 9.549 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.007 3.595 9.951 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.213 1.390 7.471 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.647 2.497 8.778 1.00 0.00 H new ATOM 528 N CYS A 33 0.771 -0.331 3.333 1.00 0.00 N ATOM 529 CA CYS A 33 0.061 -0.309 2.071 1.00 0.00 C ATOM 530 C CYS A 33 -0.137 1.126 1.597 1.00 0.00 C ATOM 531 O CYS A 33 -0.064 2.073 2.386 1.00 0.00 O ATOM 532 CB CYS A 33 -1.285 -1.017 2.206 1.00 0.00 C ATOM 533 SG CYS A 33 -1.171 -2.713 2.870 1.00 0.00 S ATOM 0 H CYS A 33 0.180 -0.476 4.152 1.00 0.00 H new ATOM 0 HA CYS A 33 0.658 -0.839 1.328 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.931 -0.426 2.856 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.764 -1.053 1.228 1.00 0.00 H new ATOM 538 N SER A 34 -0.343 1.282 0.301 1.00 0.00 N ATOM 539 CA SER A 34 -0.552 2.587 -0.307 1.00 0.00 C ATOM 540 C SER A 34 -1.312 2.417 -1.615 1.00 0.00 C ATOM 541 O SER A 34 -1.489 1.294 -2.087 1.00 0.00 O ATOM 542 CB SER A 34 0.796 3.281 -0.552 1.00 0.00 C ATOM 543 OG SER A 34 1.505 3.467 0.667 1.00 0.00 O ATOM 0 H SER A 34 -0.370 0.507 -0.362 1.00 0.00 H new ATOM 0 HA SER A 34 -1.138 3.212 0.367 1.00 0.00 H new ATOM 0 HB2 SER A 34 1.397 2.684 -1.238 1.00 0.00 H new ATOM 0 HB3 SER A 34 0.630 4.246 -1.031 1.00 0.00 H new ATOM 0 HG SER A 34 0.966 3.131 1.413 1.00 0.00 H new ATOM 549 N LEU A 35 -1.782 3.521 -2.183 1.00 0.00 N ATOM 550 CA LEU A 35 -2.505 3.480 -3.449 1.00 0.00 C ATOM 551 C LEU A 35 -1.515 3.309 -4.594 1.00 0.00 C ATOM 552 O LEU A 35 -0.376 2.909 -4.370 1.00 0.00 O ATOM 553 CB LEU A 35 -3.324 4.763 -3.634 1.00 0.00 C ATOM 554 CG LEU A 35 -4.500 4.926 -2.670 1.00 0.00 C ATOM 555 CD1 LEU A 35 -5.190 6.264 -2.889 1.00 0.00 C ATOM 556 CD2 LEU A 35 -5.489 3.783 -2.840 1.00 0.00 C ATOM 0 H LEU A 35 -1.676 4.455 -1.788 1.00 0.00 H new ATOM 0 HA LEU A 35 -3.192 2.634 -3.444 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -2.659 5.619 -3.520 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -3.705 4.789 -4.655 1.00 0.00 H new ATOM 0 HG LEU A 35 -4.115 4.901 -1.651 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -6.024 6.361 -2.194 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -4.479 7.072 -2.718 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -5.562 6.318 -3.912 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -6.320 3.914 -2.147 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -5.867 3.778 -3.862 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -4.990 2.836 -2.633 1.00 0.00 H new ATOM 568 N SER A 36 -1.939 3.618 -5.808 1.00 0.00 N ATOM 569 CA SER A 36 -1.075 3.507 -6.982 1.00 0.00 C ATOM 570 C SER A 36 -0.046 4.646 -7.020 1.00 0.00 C ATOM 571 O SER A 36 0.307 5.147 -8.084 1.00 0.00 O ATOM 572 CB SER A 36 -1.934 3.520 -8.245 1.00 0.00 C ATOM 573 OG SER A 36 -3.124 2.770 -8.047 1.00 0.00 O ATOM 0 H SER A 36 -2.882 3.950 -6.012 1.00 0.00 H new ATOM 0 HA SER A 36 -0.525 2.567 -6.927 1.00 0.00 H new ATOM 0 HB2 SER A 36 -2.185 4.547 -8.510 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.370 3.104 -9.080 1.00 0.00 H new ATOM 0 HG SER A 36 -3.663 2.790 -8.865 1.00 0.00 H new ATOM 579 N VAL A 37 0.453 5.001 -5.846 1.00 0.00 N ATOM 580 CA VAL A 37 1.425 6.067 -5.683 1.00 0.00 C ATOM 581 C VAL A 37 2.832 5.507 -5.806 1.00 0.00 C ATOM 582 O VAL A 37 3.607 5.485 -4.851 1.00 0.00 O ATOM 583 CB VAL A 37 1.256 6.779 -4.319 1.00 0.00 C ATOM 584 CG1 VAL A 37 0.123 7.792 -4.385 1.00 0.00 C ATOM 585 CG2 VAL A 37 1.003 5.772 -3.199 1.00 0.00 C ATOM 0 H VAL A 37 0.190 4.550 -4.970 1.00 0.00 H new ATOM 0 HA VAL A 37 1.256 6.802 -6.470 1.00 0.00 H new ATOM 0 HB VAL A 37 2.185 7.305 -4.097 1.00 0.00 H new ATOM 0 HG11 VAL A 37 0.018 8.284 -3.418 1.00 0.00 H new ATOM 0 HG12 VAL A 37 0.345 8.537 -5.149 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -0.807 7.282 -4.636 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.888 6.301 -2.253 1.00 0.00 H new ATOM 0 HG22 VAL A 37 0.094 5.210 -3.413 1.00 0.00 H new ATOM 0 HG23 VAL A 37 1.846 5.085 -3.130 1.00 0.00 H new ATOM 595 N ALA A 38 3.135 5.017 -6.991 1.00 0.00 N ATOM 596 CA ALA A 38 4.438 4.433 -7.274 1.00 0.00 C ATOM 597 C ALA A 38 5.493 5.504 -7.536 1.00 0.00 C ATOM 598 O ALA A 38 6.691 5.240 -7.424 1.00 0.00 O ATOM 599 CB ALA A 38 4.343 3.491 -8.464 1.00 0.00 C ATOM 0 H ALA A 38 2.492 5.010 -7.783 1.00 0.00 H new ATOM 0 HA ALA A 38 4.747 3.872 -6.392 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.324 3.060 -8.666 1.00 0.00 H new ATOM 0 HB2 ALA A 38 3.635 2.693 -8.241 1.00 0.00 H new ATOM 0 HB3 ALA A 38 4.002 4.044 -9.339 1.00 0.00 H new ATOM 605 N GLN A 39 5.053 6.707 -7.878 1.00 0.00 N ATOM 606 CA GLN A 39 5.977 7.800 -8.164 1.00 0.00 C ATOM 607 C GLN A 39 5.685 8.994 -7.266 1.00 0.00 C ATOM 608 O GLN A 39 6.316 10.046 -7.384 1.00 0.00 O ATOM 609 CB GLN A 39 5.870 8.228 -9.633 1.00 0.00 C ATOM 610 CG GLN A 39 5.778 7.065 -10.612 1.00 0.00 C ATOM 611 CD GLN A 39 4.411 6.942 -11.264 1.00 0.00 C ATOM 612 OE1 GLN A 39 4.297 6.483 -12.400 1.00 0.00 O ATOM 613 NE2 GLN A 39 3.363 7.343 -10.558 1.00 0.00 N ATOM 0 H GLN A 39 4.067 6.952 -7.964 1.00 0.00 H new ATOM 0 HA GLN A 39 6.989 7.444 -7.970 1.00 0.00 H new ATOM 0 HB2 GLN A 39 4.991 8.861 -9.753 1.00 0.00 H new ATOM 0 HB3 GLN A 39 6.738 8.836 -9.888 1.00 0.00 H new ATOM 0 HG2 GLN A 39 6.534 7.190 -11.387 1.00 0.00 H new ATOM 0 HG3 GLN A 39 6.009 6.138 -10.088 1.00 0.00 H new ATOM 0 HE21 GLN A 39 3.494 7.719 -9.619 1.00 0.00 H new ATOM 0 HE22 GLN A 39 2.425 7.276 -10.954 1.00 0.00 H new ATOM 622 N GLU A 40 4.719 8.821 -6.381 1.00 0.00 N ATOM 623 CA GLU A 40 4.315 9.871 -5.469 1.00 0.00 C ATOM 624 C GLU A 40 4.595 9.452 -4.028 1.00 0.00 C ATOM 625 O GLU A 40 5.781 9.263 -3.683 1.00 0.00 O ATOM 626 CB GLU A 40 2.823 10.179 -5.662 1.00 0.00 C ATOM 627 CG GLU A 40 2.380 10.212 -7.124 1.00 0.00 C ATOM 628 CD GLU A 40 1.836 8.877 -7.613 1.00 0.00 C ATOM 629 OE1 GLU A 40 2.645 8.000 -8.004 1.00 0.00 O ATOM 630 OE2 GLU A 40 0.602 8.703 -7.612 1.00 0.00 O ATOM 631 OXT GLU A 40 3.633 9.282 -3.251 1.00 0.00 O ATOM 0 H GLU A 40 4.196 7.952 -6.276 1.00 0.00 H new ATOM 0 HA GLU A 40 4.890 10.772 -5.682 1.00 0.00 H new ATOM 0 HB2 GLU A 40 2.236 9.429 -5.132 1.00 0.00 H new ATOM 0 HB3 GLU A 40 2.599 11.142 -5.203 1.00 0.00 H new ATOM 0 HG2 GLU A 40 1.614 10.977 -7.248 1.00 0.00 H new ATOM 0 HG3 GLU A 40 3.225 10.503 -7.747 1.00 0.00 H new TER 638 GLU A 40