USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 227 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 25 MET CE :methyl -166:sc= -0.042 (180deg=-0.31) USER MOD Set 1.2: A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -172:sc= 0 (180deg=-0.132) USER MOD Single : A 11 LYS NZ :NH3+ 171:sc= 0.442 (180deg=0.381) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.00066) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 173:sc= 2.47 (180deg=2.08) USER MOD ----------------------------------------------------------------- ATOM 15 N CYS A 2 7.407 -9.118 1.074 1.00 0.00 N ATOM 16 CA CYS A 2 7.008 -7.772 0.913 1.00 0.00 C ATOM 17 C CYS A 2 6.930 -7.372 -0.530 1.00 0.00 C ATOM 18 O CYS A 2 7.504 -8.022 -1.430 1.00 0.00 O ATOM 19 CB CYS A 2 7.956 -6.878 1.644 1.00 0.00 C ATOM 20 SG CYS A 2 9.713 -7.118 1.219 1.00 0.00 S ATOM 0 HA CYS A 2 6.006 -7.671 1.329 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.686 -5.842 1.441 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.831 -7.037 2.715 1.00 0.00 H new ATOM 25 N ARG A 3 6.216 -6.333 -0.743 1.00 0.00 N ATOM 26 CA ARG A 3 6.051 -5.753 -2.033 1.00 0.00 C ATOM 27 C ARG A 3 7.112 -4.713 -2.229 1.00 0.00 C ATOM 28 O ARG A 3 7.430 -3.949 -1.298 1.00 0.00 O ATOM 29 CB ARG A 3 4.659 -5.126 -2.172 1.00 0.00 C ATOM 30 CG ARG A 3 3.515 -6.121 -2.041 1.00 0.00 C ATOM 31 CD ARG A 3 3.603 -7.212 -3.097 1.00 0.00 C ATOM 32 NE ARG A 3 2.543 -8.213 -2.954 1.00 0.00 N ATOM 33 CZ ARG A 3 2.543 -9.423 -3.546 1.00 0.00 C ATOM 34 NH1 ARG A 3 3.511 -9.762 -4.400 1.00 0.00 N ATOM 35 NH2 ARG A 3 1.569 -10.278 -3.290 1.00 0.00 N ATOM 0 H ARG A 3 5.711 -5.842 -0.005 1.00 0.00 H new ATOM 0 HA ARG A 3 6.145 -6.527 -2.795 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.543 -4.353 -1.413 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.589 -4.633 -3.142 1.00 0.00 H new ATOM 0 HG2 ARG A 3 3.535 -6.571 -1.048 1.00 0.00 H new ATOM 0 HG3 ARG A 3 2.563 -5.598 -2.135 1.00 0.00 H new ATOM 0 HD2 ARG A 3 3.542 -6.761 -4.088 1.00 0.00 H new ATOM 0 HD3 ARG A 3 4.574 -7.702 -3.029 1.00 0.00 H new ATOM 0 HE ARG A 3 1.746 -7.976 -2.363 1.00 0.00 H new ATOM 0 HH11 ARG A 3 4.260 -9.102 -4.610 1.00 0.00 H new ATOM 0 HH12 ARG A 3 3.502 -10.681 -4.843 1.00 0.00 H new ATOM 0 HH21 ARG A 3 0.821 -10.021 -2.646 1.00 0.00 H new ATOM 0 HH22 ARG A 3 1.565 -11.195 -3.736 1.00 0.00 H new ATOM 49 N TYR A 4 7.690 -4.710 -3.395 1.00 0.00 N ATOM 50 CA TYR A 4 8.672 -3.774 -3.743 1.00 0.00 C ATOM 51 C TYR A 4 8.023 -2.507 -4.260 1.00 0.00 C ATOM 52 O TYR A 4 6.802 -2.322 -4.118 1.00 0.00 O ATOM 53 CB TYR A 4 9.602 -4.371 -4.764 1.00 0.00 C ATOM 54 CG TYR A 4 10.453 -5.498 -4.230 1.00 0.00 C ATOM 55 CD1 TYR A 4 11.340 -5.281 -3.177 1.00 0.00 C ATOM 56 CD2 TYR A 4 10.397 -6.766 -4.789 1.00 0.00 C ATOM 57 CE1 TYR A 4 12.134 -6.290 -2.701 1.00 0.00 C ATOM 58 CE2 TYR A 4 11.191 -7.785 -4.311 1.00 0.00 C ATOM 59 CZ TYR A 4 12.059 -7.542 -3.267 1.00 0.00 C ATOM 60 OH TYR A 4 12.852 -8.561 -2.783 1.00 0.00 O ATOM 0 H TYR A 4 7.474 -5.380 -4.133 1.00 0.00 H new ATOM 0 HA TYR A 4 9.257 -3.513 -2.861 1.00 0.00 H new ATOM 0 HB2 TYR A 4 9.015 -4.739 -5.605 1.00 0.00 H new ATOM 0 HB3 TYR A 4 10.254 -3.587 -5.150 1.00 0.00 H new ATOM 0 HD1 TYR A 4 11.402 -4.300 -2.729 1.00 0.00 H new ATOM 0 HD2 TYR A 4 9.722 -6.957 -5.610 1.00 0.00 H new ATOM 0 HE1 TYR A 4 12.816 -6.104 -1.885 1.00 0.00 H new ATOM 0 HE2 TYR A 4 11.134 -8.769 -4.752 1.00 0.00 H new ATOM 0 HH TYR A 4 12.677 -9.381 -3.291 1.00 0.00 H new ATOM 70 N MET A 5 8.808 -1.640 -4.857 1.00 0.00 N ATOM 71 CA MET A 5 8.296 -0.370 -5.296 1.00 0.00 C ATOM 72 C MET A 5 7.302 -0.591 -6.409 1.00 0.00 C ATOM 73 O MET A 5 7.526 -1.425 -7.281 1.00 0.00 O ATOM 74 CB MET A 5 9.407 0.556 -5.769 1.00 0.00 C ATOM 75 CG MET A 5 9.000 2.002 -5.733 1.00 0.00 C ATOM 76 SD MET A 5 10.246 3.110 -6.360 1.00 0.00 S ATOM 77 CE MET A 5 9.536 4.664 -5.847 1.00 0.00 C ATOM 0 H MET A 5 9.798 -1.793 -5.047 1.00 0.00 H new ATOM 0 HA MET A 5 7.808 0.111 -4.448 1.00 0.00 H new ATOM 0 HB2 MET A 5 10.287 0.413 -5.142 1.00 0.00 H new ATOM 0 HB3 MET A 5 9.693 0.287 -6.786 1.00 0.00 H new ATOM 0 HG2 MET A 5 8.087 2.128 -6.315 1.00 0.00 H new ATOM 0 HG3 MET A 5 8.764 2.279 -4.706 1.00 0.00 H new ATOM 0 HE1 MET A 5 10.109 5.485 -6.278 1.00 0.00 H new ATOM 0 HE2 MET A 5 8.503 4.723 -6.190 1.00 0.00 H new ATOM 0 HE3 MET A 5 9.562 4.735 -4.760 1.00 0.00 H new ATOM 87 N PHE A 6 6.194 0.130 -6.329 1.00 0.00 N ATOM 88 CA PHE A 6 5.079 0.061 -7.272 1.00 0.00 C ATOM 89 C PHE A 6 4.225 -1.180 -7.047 1.00 0.00 C ATOM 90 O PHE A 6 3.334 -1.488 -7.846 1.00 0.00 O ATOM 91 CB PHE A 6 5.521 0.216 -8.742 1.00 0.00 C ATOM 92 CG PHE A 6 6.201 1.523 -9.011 1.00 0.00 C ATOM 93 CD1 PHE A 6 5.466 2.672 -9.224 1.00 0.00 C ATOM 94 CD2 PHE A 6 7.579 1.602 -9.031 1.00 0.00 C ATOM 95 CE1 PHE A 6 6.096 3.876 -9.453 1.00 0.00 C ATOM 96 CE2 PHE A 6 8.214 2.795 -9.257 1.00 0.00 C ATOM 97 CZ PHE A 6 7.473 3.939 -9.468 1.00 0.00 C ATOM 0 H PHE A 6 6.037 0.805 -5.580 1.00 0.00 H new ATOM 0 HA PHE A 6 4.447 0.924 -7.065 1.00 0.00 H new ATOM 0 HB2 PHE A 6 6.196 -0.599 -9.001 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.649 0.126 -9.390 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.387 2.627 -9.211 1.00 0.00 H new ATOM 0 HD2 PHE A 6 8.165 0.710 -8.866 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.512 4.769 -9.620 1.00 0.00 H new ATOM 0 HE2 PHE A 6 9.293 2.839 -9.270 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.970 4.881 -9.644 1.00 0.00 H new ATOM 107 N GLY A 7 4.487 -1.874 -5.950 1.00 0.00 N ATOM 108 CA GLY A 7 3.668 -2.990 -5.554 1.00 0.00 C ATOM 109 C GLY A 7 2.525 -2.510 -4.702 1.00 0.00 C ATOM 110 O GLY A 7 2.691 -1.554 -3.960 1.00 0.00 O ATOM 0 H GLY A 7 5.266 -1.676 -5.321 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.285 -3.502 -6.437 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.267 -3.713 -5.000 1.00 0.00 H new ATOM 114 N ASP A 8 1.381 -3.151 -4.828 1.00 0.00 N ATOM 115 CA ASP A 8 0.143 -2.773 -4.107 1.00 0.00 C ATOM 116 C ASP A 8 0.306 -2.851 -2.621 1.00 0.00 C ATOM 117 O ASP A 8 0.974 -3.766 -2.110 1.00 0.00 O ATOM 118 CB ASP A 8 -0.978 -3.679 -4.538 1.00 0.00 C ATOM 119 CG ASP A 8 -2.317 -3.403 -3.900 1.00 0.00 C ATOM 120 OD1 ASP A 8 -3.117 -2.627 -4.480 1.00 0.00 O ATOM 121 OD2 ASP A 8 -2.631 -3.998 -2.867 1.00 0.00 O ATOM 0 H ASP A 8 1.264 -3.961 -5.437 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.084 -1.737 -4.357 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.088 -3.603 -5.620 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.695 -4.708 -4.318 1.00 0.00 H new ATOM 126 N CYS A 9 -0.306 -1.930 -1.917 1.00 0.00 N ATOM 127 CA CYS A 9 -0.147 -1.918 -0.480 1.00 0.00 C ATOM 128 C CYS A 9 -1.329 -1.275 0.258 1.00 0.00 C ATOM 129 O CYS A 9 -2.013 -0.383 -0.275 1.00 0.00 O ATOM 130 CB CYS A 9 1.136 -1.180 -0.146 1.00 0.00 C ATOM 131 SG CYS A 9 1.087 0.622 -0.480 1.00 0.00 S ATOM 0 H CYS A 9 -0.903 -1.197 -2.300 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.107 -2.953 -0.142 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.365 -1.335 0.908 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.953 -1.620 -0.718 1.00 0.00 H new ATOM 136 N GLU A 10 -1.589 -1.763 1.475 1.00 0.00 N ATOM 137 CA GLU A 10 -2.579 -1.176 2.381 1.00 0.00 C ATOM 138 C GLU A 10 -1.858 -0.443 3.486 1.00 0.00 C ATOM 139 O GLU A 10 -2.284 0.621 3.937 1.00 0.00 O ATOM 140 CB GLU A 10 -3.478 -2.241 3.046 1.00 0.00 C ATOM 141 CG GLU A 10 -4.653 -2.751 2.234 1.00 0.00 C ATOM 142 CD GLU A 10 -4.268 -3.391 0.950 1.00 0.00 C ATOM 143 OE1 GLU A 10 -4.529 -2.795 -0.101 1.00 0.00 O ATOM 144 OE2 GLU A 10 -3.701 -4.499 0.968 1.00 0.00 O ATOM 0 H GLU A 10 -1.116 -2.580 1.860 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.205 -0.513 1.784 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.854 -3.094 3.312 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.864 -1.826 3.977 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.211 -3.470 2.834 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.326 -1.919 2.026 1.00 0.00 H new ATOM 151 N LYS A 11 -0.772 -1.029 3.925 1.00 0.00 N ATOM 152 CA LYS A 11 -0.020 -0.525 5.011 1.00 0.00 C ATOM 153 C LYS A 11 1.436 -0.631 4.656 1.00 0.00 C ATOM 154 O LYS A 11 1.783 -1.209 3.623 1.00 0.00 O ATOM 155 CB LYS A 11 -0.344 -1.347 6.255 1.00 0.00 C ATOM 156 CG LYS A 11 0.127 -2.789 6.197 1.00 0.00 C ATOM 157 CD LYS A 11 -0.694 -3.702 7.070 1.00 0.00 C ATOM 158 CE LYS A 11 -2.059 -3.964 6.448 1.00 0.00 C ATOM 159 NZ LYS A 11 -1.937 -4.651 5.134 1.00 0.00 N ATOM 0 H LYS A 11 -0.392 -1.884 3.520 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.263 0.518 5.215 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.108 -0.865 7.122 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.423 -1.336 6.411 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.082 -3.141 5.166 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.171 -2.839 6.506 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.168 -4.646 7.213 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.819 -3.254 8.056 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.657 -4.574 7.125 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.588 -3.020 6.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.879 -4.950 4.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.523 -3.998 4.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.324 -5.485 5.234 1.00 0.00 H new ATOM 173 N ASP A 12 2.287 -0.162 5.515 1.00 0.00 N ATOM 174 CA ASP A 12 3.734 -0.143 5.208 1.00 0.00 C ATOM 175 C ASP A 12 4.326 -1.526 5.305 1.00 0.00 C ATOM 176 O ASP A 12 5.377 -1.808 4.738 1.00 0.00 O ATOM 177 CB ASP A 12 4.519 0.817 6.104 1.00 0.00 C ATOM 178 CG ASP A 12 4.116 2.251 5.947 1.00 0.00 C ATOM 179 OD1 ASP A 12 4.417 2.864 4.904 1.00 0.00 O ATOM 180 OD2 ASP A 12 3.485 2.813 6.876 1.00 0.00 O ATOM 0 H ASP A 12 2.037 0.214 6.430 1.00 0.00 H new ATOM 0 HA ASP A 12 3.820 0.219 4.183 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.383 0.522 7.145 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.582 0.721 5.882 1.00 0.00 H new ATOM 185 N GLU A 13 3.609 -2.397 5.977 1.00 0.00 N ATOM 186 CA GLU A 13 4.032 -3.780 6.203 1.00 0.00 C ATOM 187 C GLU A 13 3.922 -4.584 4.947 1.00 0.00 C ATOM 188 O GLU A 13 4.541 -5.640 4.808 1.00 0.00 O ATOM 189 CB GLU A 13 3.148 -4.428 7.223 1.00 0.00 C ATOM 190 CG GLU A 13 3.118 -3.698 8.558 1.00 0.00 C ATOM 191 CD GLU A 13 4.483 -3.606 9.208 1.00 0.00 C ATOM 192 OE1 GLU A 13 4.853 -4.529 9.971 1.00 0.00 O ATOM 193 OE2 GLU A 13 5.216 -2.620 8.965 1.00 0.00 O ATOM 0 H GLU A 13 2.704 -2.173 6.391 1.00 0.00 H new ATOM 0 HA GLU A 13 5.067 -3.752 6.543 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.134 -4.486 6.828 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.486 -5.451 7.386 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.723 -2.693 8.408 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.433 -4.212 9.233 1.00 0.00 H new ATOM 200 N ASP A 14 3.102 -4.113 4.039 1.00 0.00 N ATOM 201 CA ASP A 14 2.926 -4.802 2.797 1.00 0.00 C ATOM 202 C ASP A 14 4.169 -4.598 1.954 1.00 0.00 C ATOM 203 O ASP A 14 4.550 -5.451 1.169 1.00 0.00 O ATOM 204 CB ASP A 14 1.683 -4.329 2.037 1.00 0.00 C ATOM 205 CG ASP A 14 0.361 -4.549 2.753 1.00 0.00 C ATOM 206 OD1 ASP A 14 -0.233 -3.580 3.258 1.00 0.00 O ATOM 207 OD2 ASP A 14 -0.125 -5.694 2.809 1.00 0.00 O ATOM 0 H ASP A 14 2.552 -3.260 4.141 1.00 0.00 H new ATOM 0 HA ASP A 14 2.775 -5.861 3.008 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.790 -3.265 1.825 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.647 -4.843 1.077 1.00 0.00 H new ATOM 212 N CYS A 15 4.827 -3.491 2.191 1.00 0.00 N ATOM 213 CA CYS A 15 6.028 -3.115 1.493 1.00 0.00 C ATOM 214 C CYS A 15 7.242 -3.600 2.258 1.00 0.00 C ATOM 215 O CYS A 15 7.140 -3.999 3.428 1.00 0.00 O ATOM 216 CB CYS A 15 6.093 -1.605 1.405 1.00 0.00 C ATOM 217 SG CYS A 15 4.578 -0.860 0.764 1.00 0.00 S ATOM 0 H CYS A 15 4.534 -2.811 2.892 1.00 0.00 H new ATOM 0 HA CYS A 15 6.017 -3.559 0.498 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.298 -1.199 2.395 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.928 -1.321 0.765 1.00 0.00 H new ATOM 222 N CYS A 16 8.371 -3.613 1.599 1.00 0.00 N ATOM 223 CA CYS A 16 9.621 -3.949 2.220 1.00 0.00 C ATOM 224 C CYS A 16 10.071 -2.839 3.185 1.00 0.00 C ATOM 225 O CYS A 16 9.432 -1.772 3.281 1.00 0.00 O ATOM 226 CB CYS A 16 10.646 -4.230 1.148 1.00 0.00 C ATOM 227 SG CYS A 16 10.132 -5.548 -0.002 1.00 0.00 S ATOM 0 H CYS A 16 8.447 -3.388 0.607 1.00 0.00 H new ATOM 0 HA CYS A 16 9.503 -4.849 2.823 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.834 -3.316 0.584 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.588 -4.513 1.619 1.00 0.00 H new ATOM 232 N LYS A 17 11.162 -3.068 3.861 1.00 0.00 N ATOM 233 CA LYS A 17 11.602 -2.207 4.967 1.00 0.00 C ATOM 234 C LYS A 17 12.040 -0.858 4.490 1.00 0.00 C ATOM 235 O LYS A 17 11.602 0.175 4.992 1.00 0.00 O ATOM 236 CB LYS A 17 12.728 -2.865 5.721 1.00 0.00 C ATOM 237 CG LYS A 17 12.400 -4.251 6.204 1.00 0.00 C ATOM 238 CD LYS A 17 11.184 -4.265 7.117 1.00 0.00 C ATOM 239 CE LYS A 17 10.788 -5.680 7.517 1.00 0.00 C ATOM 240 NZ LYS A 17 9.495 -5.690 8.240 1.00 0.00 N ATOM 0 H LYS A 17 11.785 -3.854 3.674 1.00 0.00 H new ATOM 0 HA LYS A 17 10.746 -2.067 5.627 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.606 -2.912 5.077 1.00 0.00 H new ATOM 0 HB3 LYS A 17 12.993 -2.244 6.577 1.00 0.00 H new ATOM 0 HG2 LYS A 17 12.217 -4.899 5.347 1.00 0.00 H new ATOM 0 HG3 LYS A 17 13.258 -4.661 6.737 1.00 0.00 H new ATOM 0 HD2 LYS A 17 11.396 -3.681 8.013 1.00 0.00 H new ATOM 0 HD3 LYS A 17 10.346 -3.783 6.613 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.715 -6.305 6.627 1.00 0.00 H new ATOM 0 HE3 LYS A 17 11.564 -6.113 8.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.250 -6.667 8.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.574 -5.112 9.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.752 -5.298 7.627 1.00 0.00 H new ATOM 254 N HIS A 18 12.879 -0.877 3.514 1.00 0.00 N ATOM 255 CA HIS A 18 13.410 0.346 2.906 1.00 0.00 C ATOM 256 C HIS A 18 12.399 1.018 1.965 1.00 0.00 C ATOM 257 O HIS A 18 12.756 1.900 1.200 1.00 0.00 O ATOM 258 CB HIS A 18 14.734 0.071 2.169 1.00 0.00 C ATOM 259 CG HIS A 18 15.851 -0.370 3.070 1.00 0.00 C ATOM 260 ND1 HIS A 18 16.334 -1.657 3.127 1.00 0.00 N ATOM 261 CD2 HIS A 18 16.589 0.341 3.954 1.00 0.00 C ATOM 262 CE1 HIS A 18 17.322 -1.695 4.017 1.00 0.00 C ATOM 263 NE2 HIS A 18 17.521 -0.504 4.554 1.00 0.00 N ATOM 0 H HIS A 18 13.234 -1.736 3.094 1.00 0.00 H new ATOM 0 HA HIS A 18 13.604 1.041 3.723 1.00 0.00 H new ATOM 0 HB2 HIS A 18 14.565 -0.696 1.413 1.00 0.00 H new ATOM 0 HB3 HIS A 18 15.040 0.975 1.643 1.00 0.00 H new ATOM 0 HD2 HIS A 18 16.474 1.395 4.161 1.00 0.00 H new ATOM 0 HE1 HIS A 18 17.886 -2.581 4.267 1.00 0.00 H new ATOM 0 HE2 HIS A 18 18.213 -0.255 5.261 1.00 0.00 H new ATOM 271 N LEU A 19 11.142 0.630 2.066 1.00 0.00 N ATOM 272 CA LEU A 19 10.084 1.184 1.251 1.00 0.00 C ATOM 273 C LEU A 19 9.010 1.782 2.160 1.00 0.00 C ATOM 274 O LEU A 19 9.109 1.680 3.384 1.00 0.00 O ATOM 275 CB LEU A 19 9.489 0.088 0.352 1.00 0.00 C ATOM 276 CG LEU A 19 10.461 -0.556 -0.648 1.00 0.00 C ATOM 277 CD1 LEU A 19 9.840 -1.716 -1.327 1.00 0.00 C ATOM 278 CD2 LEU A 19 10.875 0.419 -1.705 1.00 0.00 C ATOM 0 H LEU A 19 10.827 -0.084 2.722 1.00 0.00 H new ATOM 0 HA LEU A 19 10.483 1.971 0.611 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.080 -0.696 0.989 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.654 0.514 -0.204 1.00 0.00 H new ATOM 0 HG LEU A 19 11.329 -0.878 -0.073 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.552 -2.151 -2.029 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.558 -2.464 -0.586 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.952 -1.389 -1.867 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.563 -0.066 -2.398 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.995 0.762 -2.248 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.370 1.272 -1.240 1.00 0.00 H new ATOM 290 N GLY A 20 8.031 2.421 1.577 1.00 0.00 N ATOM 291 CA GLY A 20 6.946 3.009 2.328 1.00 0.00 C ATOM 292 C GLY A 20 5.690 3.009 1.510 1.00 0.00 C ATOM 293 O GLY A 20 5.751 3.207 0.300 1.00 0.00 O ATOM 0 H GLY A 20 7.960 2.550 0.568 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.788 2.450 3.250 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.203 4.029 2.613 1.00 0.00 H new ATOM 297 N CYS A 21 4.566 2.805 2.131 1.00 0.00 N ATOM 298 CA CYS A 21 3.324 2.665 1.386 1.00 0.00 C ATOM 299 C CYS A 21 2.592 3.993 1.160 1.00 0.00 C ATOM 300 O CYS A 21 2.295 4.738 2.098 1.00 0.00 O ATOM 301 CB CYS A 21 2.398 1.654 2.080 1.00 0.00 C ATOM 302 SG CYS A 21 0.737 1.473 1.333 1.00 0.00 S ATOM 0 H CYS A 21 4.471 2.730 3.144 1.00 0.00 H new ATOM 0 HA CYS A 21 3.598 2.296 0.398 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.886 0.680 2.080 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.279 1.951 3.122 1.00 0.00 H new ATOM 307 N LYS A 22 2.344 4.315 -0.076 1.00 0.00 N ATOM 308 CA LYS A 22 1.467 5.404 -0.390 1.00 0.00 C ATOM 309 C LYS A 22 0.068 4.914 -0.516 1.00 0.00 C ATOM 310 O LYS A 22 -0.283 4.249 -1.486 1.00 0.00 O ATOM 311 CB LYS A 22 1.875 6.167 -1.634 1.00 0.00 C ATOM 312 CG LYS A 22 2.791 7.328 -1.366 1.00 0.00 C ATOM 313 CD LYS A 22 2.069 8.400 -0.544 1.00 0.00 C ATOM 314 CE LYS A 22 2.895 9.669 -0.482 1.00 0.00 C ATOM 315 NZ LYS A 22 2.222 10.774 0.234 1.00 0.00 N ATOM 0 H LYS A 22 2.739 3.837 -0.886 1.00 0.00 H new ATOM 0 HA LYS A 22 1.538 6.110 0.437 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.367 5.481 -2.324 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.978 6.533 -2.134 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.676 6.985 -0.830 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.134 7.754 -2.309 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.097 8.614 -0.988 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.884 8.030 0.464 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.844 9.452 0.009 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.128 9.992 -1.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.840 11.611 0.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.329 11.006 -0.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.023 10.483 1.213 1.00 0.00 H new ATOM 329 N ARG A 23 -0.748 5.299 0.426 1.00 0.00 N ATOM 330 CA ARG A 23 -2.129 4.859 0.487 1.00 0.00 C ATOM 331 C ARG A 23 -2.971 5.590 -0.535 1.00 0.00 C ATOM 332 O ARG A 23 -4.095 5.190 -0.838 1.00 0.00 O ATOM 333 CB ARG A 23 -2.741 5.056 1.877 1.00 0.00 C ATOM 334 CG ARG A 23 -2.176 4.203 3.007 1.00 0.00 C ATOM 335 CD ARG A 23 -0.807 4.645 3.511 1.00 0.00 C ATOM 336 NE ARG A 23 -0.458 3.887 4.728 1.00 0.00 N ATOM 337 CZ ARG A 23 0.764 3.632 5.208 1.00 0.00 C ATOM 338 NH1 ARG A 23 1.849 3.994 4.558 1.00 0.00 N ATOM 339 NH2 ARG A 23 0.894 2.985 6.344 1.00 0.00 N ATOM 0 H ARG A 23 -0.480 5.930 1.181 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.124 3.792 0.266 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.625 6.104 2.153 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.811 4.861 1.807 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.878 4.217 3.841 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.107 3.170 2.666 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.054 4.481 2.740 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.815 5.714 3.726 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.240 3.514 5.266 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.770 4.482 3.666 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.769 3.787 4.947 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.066 2.680 6.855 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.823 2.788 6.715 1.00 0.00 H new ATOM 353 N LYS A 24 -2.412 6.628 -1.085 1.00 0.00 N ATOM 354 CA LYS A 24 -3.106 7.434 -2.051 1.00 0.00 C ATOM 355 C LYS A 24 -2.876 6.843 -3.414 1.00 0.00 C ATOM 356 O LYS A 24 -3.694 6.961 -4.317 1.00 0.00 O ATOM 357 CB LYS A 24 -2.579 8.877 -2.019 1.00 0.00 C ATOM 358 CG LYS A 24 -3.273 9.801 -3.006 1.00 0.00 C ATOM 359 CD LYS A 24 -2.670 11.183 -3.018 1.00 0.00 C ATOM 360 CE LYS A 24 -3.359 12.055 -4.044 1.00 0.00 C ATOM 361 NZ LYS A 24 -2.751 13.392 -4.135 1.00 0.00 N ATOM 0 H LYS A 24 -1.463 6.941 -0.878 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.171 7.450 -1.819 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.701 9.277 -1.012 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.510 8.869 -2.232 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.212 9.372 -4.006 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.331 9.871 -2.753 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.761 11.634 -2.030 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.605 11.119 -3.243 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.314 11.570 -5.019 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.413 12.154 -3.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.255 13.955 -4.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.816 13.867 -3.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.752 13.301 -4.408 1.00 0.00 H new ATOM 375 N MET A 25 -1.774 6.163 -3.533 1.00 0.00 N ATOM 376 CA MET A 25 -1.349 5.657 -4.799 1.00 0.00 C ATOM 377 C MET A 25 -1.515 4.147 -4.857 1.00 0.00 C ATOM 378 O MET A 25 -1.477 3.544 -5.933 1.00 0.00 O ATOM 379 CB MET A 25 0.103 6.045 -5.033 1.00 0.00 C ATOM 380 CG MET A 25 0.390 7.545 -4.964 1.00 0.00 C ATOM 381 SD MET A 25 -0.523 8.520 -6.183 1.00 0.00 S ATOM 382 CE MET A 25 0.139 7.871 -7.718 1.00 0.00 C ATOM 0 H MET A 25 -1.149 5.946 -2.757 1.00 0.00 H new ATOM 0 HA MET A 25 -1.968 6.091 -5.584 1.00 0.00 H new ATOM 0 HB2 MET A 25 0.723 5.537 -4.294 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.409 5.677 -6.012 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.144 7.907 -3.966 1.00 0.00 H new ATOM 0 HG3 MET A 25 1.458 7.708 -5.108 1.00 0.00 H new ATOM 0 HE1 MET A 25 -0.134 8.532 -8.540 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.225 7.809 -7.648 1.00 0.00 H new ATOM 0 HE3 MET A 25 -0.271 6.877 -7.900 1.00 0.00 H new ATOM 392 N LYS A 26 -1.681 3.550 -3.680 1.00 0.00 N ATOM 393 CA LYS A 26 -1.866 2.109 -3.498 1.00 0.00 C ATOM 394 C LYS A 26 -0.651 1.330 -3.875 1.00 0.00 C ATOM 395 O LYS A 26 -0.736 0.164 -4.260 1.00 0.00 O ATOM 396 CB LYS A 26 -3.131 1.594 -4.186 1.00 0.00 C ATOM 397 CG LYS A 26 -4.402 2.162 -3.579 1.00 0.00 C ATOM 398 CD LYS A 26 -4.497 1.782 -2.108 1.00 0.00 C ATOM 399 CE LYS A 26 -4.715 0.278 -1.937 1.00 0.00 C ATOM 400 NZ LYS A 26 -4.683 -0.138 -0.529 1.00 0.00 N ATOM 0 H LYS A 26 -1.691 4.067 -2.801 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.013 1.947 -2.430 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.093 1.850 -5.245 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.157 0.506 -4.122 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.410 3.247 -3.683 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.271 1.784 -4.117 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.584 2.080 -1.593 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.318 2.326 -1.642 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.675 0.001 -2.373 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.947 -0.262 -2.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.952 -1.140 -0.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.723 -0.009 -0.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.351 0.440 0.019 1.00 0.00 H new ATOM 414 N TYR A 27 0.468 1.926 -3.648 1.00 0.00 N ATOM 415 CA TYR A 27 1.721 1.273 -3.964 1.00 0.00 C ATOM 416 C TYR A 27 2.842 1.693 -3.062 1.00 0.00 C ATOM 417 O TYR A 27 2.813 2.772 -2.435 1.00 0.00 O ATOM 418 CB TYR A 27 2.157 1.381 -5.451 1.00 0.00 C ATOM 419 CG TYR A 27 2.600 2.754 -5.954 1.00 0.00 C ATOM 420 CD1 TYR A 27 1.790 3.515 -6.768 1.00 0.00 C ATOM 421 CD2 TYR A 27 3.850 3.269 -5.617 1.00 0.00 C ATOM 422 CE1 TYR A 27 2.211 4.749 -7.231 1.00 0.00 C ATOM 423 CE2 TYR A 27 4.271 4.494 -6.069 1.00 0.00 C ATOM 424 CZ TYR A 27 3.452 5.231 -6.876 1.00 0.00 C ATOM 425 OH TYR A 27 3.868 6.464 -7.326 1.00 0.00 O ATOM 0 H TYR A 27 0.557 2.860 -3.247 1.00 0.00 H new ATOM 0 HA TYR A 27 1.506 0.220 -3.783 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.977 0.682 -5.614 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.325 1.047 -6.071 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.815 3.144 -7.048 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.505 2.689 -4.983 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.567 5.334 -7.871 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.243 4.873 -5.789 1.00 0.00 H new ATOM 0 HH TYR A 27 4.766 6.652 -6.982 1.00 0.00 H new ATOM 435 N CYS A 28 3.823 0.858 -3.028 1.00 0.00 N ATOM 436 CA CYS A 28 4.997 1.059 -2.248 1.00 0.00 C ATOM 437 C CYS A 28 5.969 1.965 -2.977 1.00 0.00 C ATOM 438 O CYS A 28 6.253 1.771 -4.159 1.00 0.00 O ATOM 439 CB CYS A 28 5.653 -0.284 -1.972 1.00 0.00 C ATOM 440 SG CYS A 28 4.558 -1.475 -1.157 1.00 0.00 S ATOM 0 H CYS A 28 3.831 -0.012 -3.560 1.00 0.00 H new ATOM 0 HA CYS A 28 4.721 1.534 -1.306 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.001 -0.709 -2.914 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.533 -0.127 -1.348 1.00 0.00 H new ATOM 445 N ALA A 29 6.442 2.946 -2.283 1.00 0.00 N ATOM 446 CA ALA A 29 7.438 3.860 -2.765 1.00 0.00 C ATOM 447 C ALA A 29 8.656 3.648 -1.882 1.00 0.00 C ATOM 448 O ALA A 29 8.631 2.740 -1.072 1.00 0.00 O ATOM 449 CB ALA A 29 6.919 5.285 -2.660 1.00 0.00 C ATOM 0 H ALA A 29 6.138 3.145 -1.330 1.00 0.00 H new ATOM 0 HA ALA A 29 7.686 3.689 -3.812 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.678 5.976 -3.027 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.014 5.388 -3.259 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.692 5.514 -1.619 1.00 0.00 H new ATOM 455 N TRP A 30 9.691 4.463 -1.989 1.00 0.00 N ATOM 456 CA TRP A 30 10.868 4.282 -1.115 1.00 0.00 C ATOM 457 C TRP A 30 10.592 4.795 0.282 1.00 0.00 C ATOM 458 O TRP A 30 11.243 4.425 1.262 1.00 0.00 O ATOM 459 CB TRP A 30 12.135 4.902 -1.700 1.00 0.00 C ATOM 460 CG TRP A 30 12.663 4.153 -2.865 1.00 0.00 C ATOM 461 CD1 TRP A 30 12.590 4.482 -4.173 1.00 0.00 C ATOM 462 CD2 TRP A 30 13.338 2.922 -2.796 1.00 0.00 C ATOM 463 NE1 TRP A 30 13.182 3.499 -4.930 1.00 0.00 N ATOM 464 CE2 TRP A 30 13.651 2.527 -4.092 1.00 0.00 C ATOM 465 CE3 TRP A 30 13.697 2.126 -1.746 1.00 0.00 C ATOM 466 CZ2 TRP A 30 14.319 1.338 -4.357 1.00 0.00 C ATOM 467 CZ3 TRP A 30 14.362 0.946 -1.986 1.00 0.00 C ATOM 468 CH2 TRP A 30 14.668 0.560 -3.287 1.00 0.00 C ATOM 0 H TRP A 30 9.755 5.239 -2.648 1.00 0.00 H new ATOM 0 HA TRP A 30 11.053 3.210 -1.051 1.00 0.00 H new ATOM 0 HB2 TRP A 30 11.925 5.929 -2.000 1.00 0.00 H new ATOM 0 HB3 TRP A 30 12.901 4.947 -0.926 1.00 0.00 H new ATOM 0 HD1 TRP A 30 12.136 5.380 -4.564 1.00 0.00 H new ATOM 0 HE1 TRP A 30 13.258 3.496 -5.947 1.00 0.00 H new ATOM 0 HE3 TRP A 30 13.460 2.421 -0.734 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 14.554 1.040 -5.368 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 14.649 0.314 -1.158 1.00 0.00 H new ATOM 0 HH2 TRP A 30 15.190 -0.370 -3.455 1.00 0.00 H new ATOM 479 N ASP A 31 9.603 5.608 0.344 1.00 0.00 N ATOM 480 CA ASP A 31 9.099 6.206 1.530 1.00 0.00 C ATOM 481 C ASP A 31 7.897 6.968 1.065 1.00 0.00 C ATOM 482 O ASP A 31 7.894 7.473 -0.066 1.00 0.00 O ATOM 483 CB ASP A 31 10.127 7.181 2.165 1.00 0.00 C ATOM 484 CG ASP A 31 9.744 7.658 3.562 1.00 0.00 C ATOM 485 OD1 ASP A 31 10.638 8.013 4.350 1.00 0.00 O ATOM 486 OD2 ASP A 31 8.546 7.666 3.909 1.00 0.00 O ATOM 0 H ASP A 31 9.087 5.894 -0.488 1.00 0.00 H new ATOM 0 HA ASP A 31 8.877 5.462 2.295 1.00 0.00 H new ATOM 0 HB2 ASP A 31 11.098 6.689 2.213 1.00 0.00 H new ATOM 0 HB3 ASP A 31 10.241 8.048 1.514 1.00 0.00 H new