USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 235 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 162:sc= -0.0411 (180deg=-0.4) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS :FLIP no HD1:sc= -1.98 F(o=-2.7!,f=-2) USER MOD Single : A 32 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0999) USER MOD Single : A 33 LYS NZ :NH3+ 159:sc= -1 (180deg=-1.96!) USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 2 -8.984 2.174 4.293 1.00 0.00 N ATOM 13 CA CYS A 2 -7.927 2.034 3.296 1.00 0.00 C ATOM 14 C CYS A 2 -6.628 1.553 3.939 1.00 0.00 C ATOM 15 O CYS A 2 -6.453 1.652 5.154 1.00 0.00 O ATOM 16 CB CYS A 2 -7.682 3.379 2.609 1.00 0.00 C ATOM 17 SG CYS A 2 -7.227 4.618 3.852 1.00 0.00 S ATOM 0 HA CYS A 2 -8.248 1.295 2.562 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.888 3.282 1.869 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.578 3.696 2.075 1.00 0.00 H new ATOM 22 N ALA A 3 -5.720 1.039 3.112 1.00 0.00 N ATOM 23 CA ALA A 3 -4.437 0.555 3.609 1.00 0.00 C ATOM 24 C ALA A 3 -3.489 1.724 3.869 1.00 0.00 C ATOM 25 O ALA A 3 -3.544 2.740 3.183 1.00 0.00 O ATOM 26 CB ALA A 3 -3.811 -0.404 2.597 1.00 0.00 C ATOM 0 H ALA A 3 -5.848 0.948 2.104 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.607 0.026 4.547 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.853 -0.760 2.977 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -4.477 -1.252 2.440 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -3.656 0.115 1.651 1.00 0.00 H new ATOM 32 N LYS A 4 -2.622 1.567 4.868 1.00 0.00 N ATOM 33 CA LYS A 4 -1.662 2.612 5.223 1.00 0.00 C ATOM 34 C LYS A 4 -0.234 2.131 4.989 1.00 0.00 C ATOM 35 O LYS A 4 -0.005 0.959 4.709 1.00 0.00 O ATOM 36 CB LYS A 4 -1.831 2.999 6.688 1.00 0.00 C ATOM 37 CG LYS A 4 -3.181 3.694 6.876 1.00 0.00 C ATOM 38 CD LYS A 4 -3.470 3.893 8.368 1.00 0.00 C ATOM 39 CE LYS A 4 -2.535 4.954 8.961 1.00 0.00 C ATOM 40 NZ LYS A 4 -2.981 5.285 10.344 1.00 0.00 N ATOM 0 H LYS A 4 -2.564 0.728 5.445 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.851 3.480 4.591 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.775 2.112 7.319 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.022 3.661 6.997 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.176 4.658 6.367 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.972 3.098 6.421 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.508 4.197 8.506 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.341 2.949 8.898 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.510 4.584 8.976 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.542 5.850 8.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.349 6.005 10.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.953 5.654 10.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.953 4.428 10.932 1.00 0.00 H new ATOM 54 N GLU A 5 0.726 3.040 5.106 1.00 0.00 N ATOM 55 CA GLU A 5 2.124 2.680 4.899 1.00 0.00 C ATOM 56 C GLU A 5 2.487 1.432 5.697 1.00 0.00 C ATOM 57 O GLU A 5 2.279 1.370 6.907 1.00 0.00 O ATOM 58 CB GLU A 5 3.027 3.841 5.319 1.00 0.00 C ATOM 59 CG GLU A 5 4.494 3.446 5.143 1.00 0.00 C ATOM 60 CD GLU A 5 5.385 4.666 5.349 1.00 0.00 C ATOM 61 OE1 GLU A 5 4.843 5.739 5.562 1.00 0.00 O ATOM 62 OE2 GLU A 5 6.592 4.509 5.295 1.00 0.00 O ATOM 0 H GLU A 5 0.566 4.020 5.340 1.00 0.00 H new ATOM 0 HA GLU A 5 2.271 2.469 3.840 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.804 4.723 4.719 1.00 0.00 H new ATOM 0 HB3 GLU A 5 2.834 4.106 6.359 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.758 2.666 5.857 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.652 3.033 4.147 1.00 0.00 H new ATOM 69 N GLY A 6 3.034 0.442 4.999 1.00 0.00 N ATOM 70 CA GLY A 6 3.430 -0.807 5.634 1.00 0.00 C ATOM 71 C GLY A 6 2.226 -1.714 5.856 1.00 0.00 C ATOM 72 O GLY A 6 2.344 -2.778 6.460 1.00 0.00 O ATOM 0 H GLY A 6 3.212 0.481 3.995 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.165 -1.318 5.012 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.912 -0.597 6.589 1.00 0.00 H new ATOM 76 N GLU A 7 1.064 -1.285 5.373 1.00 0.00 N ATOM 77 CA GLU A 7 -0.152 -2.074 5.543 1.00 0.00 C ATOM 78 C GLU A 7 -0.384 -2.957 4.324 1.00 0.00 C ATOM 79 O GLU A 7 -0.015 -2.599 3.206 1.00 0.00 O ATOM 80 CB GLU A 7 -1.360 -1.160 5.771 1.00 0.00 C ATOM 81 CG GLU A 7 -2.550 -1.989 6.266 1.00 0.00 C ATOM 82 CD GLU A 7 -3.682 -1.062 6.695 1.00 0.00 C ATOM 83 OE1 GLU A 7 -3.472 0.140 6.694 1.00 0.00 O ATOM 84 OE2 GLU A 7 -4.745 -1.566 7.018 1.00 0.00 O ATOM 0 H GLU A 7 0.938 -0.408 4.868 1.00 0.00 H new ATOM 0 HA GLU A 7 -0.029 -2.710 6.419 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.112 -0.390 6.501 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.621 -0.649 4.844 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.894 -2.656 5.476 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.245 -2.617 7.103 1.00 0.00 H new ATOM 91 N VAL A 8 -0.977 -4.124 4.548 1.00 0.00 N ATOM 92 CA VAL A 8 -1.227 -5.057 3.461 1.00 0.00 C ATOM 93 C VAL A 8 -2.077 -4.404 2.375 1.00 0.00 C ATOM 94 O VAL A 8 -3.029 -3.683 2.674 1.00 0.00 O ATOM 95 CB VAL A 8 -1.936 -6.308 3.991 1.00 0.00 C ATOM 96 CG1 VAL A 8 -2.196 -7.283 2.838 1.00 0.00 C ATOM 97 CG2 VAL A 8 -1.058 -6.989 5.042 1.00 0.00 C ATOM 0 H VAL A 8 -1.290 -4.443 5.465 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.268 -5.343 3.029 1.00 0.00 H new ATOM 0 HB VAL A 8 -2.885 -6.018 4.441 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.700 -8.171 3.219 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.825 -6.802 2.089 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.248 -7.571 2.384 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.564 -7.878 5.418 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.107 -7.275 4.592 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.876 -6.299 5.866 1.00 0.00 H new ATOM 107 N CYS A 9 -1.732 -4.666 1.109 1.00 0.00 N ATOM 108 CA CYS A 9 -2.481 -4.097 -0.009 1.00 0.00 C ATOM 109 C CYS A 9 -2.781 -5.168 -1.059 1.00 0.00 C ATOM 110 O CYS A 9 -2.087 -6.179 -1.141 1.00 0.00 O ATOM 111 CB CYS A 9 -1.691 -2.946 -0.645 1.00 0.00 C ATOM 112 SG CYS A 9 -0.038 -3.522 -1.109 1.00 0.00 S ATOM 0 H CYS A 9 -0.949 -5.261 0.839 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.426 -3.711 0.373 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.217 -2.574 -1.524 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.613 -2.115 0.056 1.00 0.00 H new ATOM 117 N SER A 10 -3.827 -4.936 -1.851 1.00 0.00 N ATOM 118 CA SER A 10 -4.232 -5.884 -2.893 1.00 0.00 C ATOM 119 C SER A 10 -4.860 -7.129 -2.290 1.00 0.00 C ATOM 120 O SER A 10 -5.851 -7.647 -2.806 1.00 0.00 O ATOM 121 CB SER A 10 -3.029 -6.299 -3.728 1.00 0.00 C ATOM 122 OG SER A 10 -3.462 -6.682 -5.026 1.00 0.00 O ATOM 0 H SER A 10 -4.410 -4.101 -1.793 1.00 0.00 H new ATOM 0 HA SER A 10 -4.967 -5.383 -3.522 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.320 -5.474 -3.798 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.508 -7.127 -3.248 1.00 0.00 H new ATOM 0 HG SER A 10 -2.687 -6.948 -5.564 1.00 0.00 H new ATOM 128 N TRP A 11 -4.279 -7.609 -1.201 1.00 0.00 N ATOM 129 CA TRP A 11 -4.792 -8.800 -0.541 1.00 0.00 C ATOM 130 C TRP A 11 -6.265 -8.611 -0.193 1.00 0.00 C ATOM 131 O TRP A 11 -6.924 -9.530 0.286 1.00 0.00 O ATOM 132 CB TRP A 11 -3.996 -9.077 0.734 1.00 0.00 C ATOM 133 CG TRP A 11 -4.127 -10.521 1.098 1.00 0.00 C ATOM 134 CD1 TRP A 11 -3.289 -11.500 0.689 1.00 0.00 C ATOM 135 CD2 TRP A 11 -5.129 -11.162 1.935 1.00 0.00 C ATOM 136 NE1 TRP A 11 -3.715 -12.703 1.219 1.00 0.00 N ATOM 137 CE2 TRP A 11 -4.849 -12.547 1.996 1.00 0.00 C ATOM 138 CE3 TRP A 11 -6.246 -10.680 2.639 1.00 0.00 C ATOM 139 CZ2 TRP A 11 -5.646 -13.423 2.731 1.00 0.00 C ATOM 140 CZ3 TRP A 11 -7.053 -11.558 3.380 1.00 0.00 C ATOM 141 CH2 TRP A 11 -6.754 -12.927 3.427 1.00 0.00 C ATOM 0 H TRP A 11 -3.458 -7.196 -0.758 1.00 0.00 H new ATOM 0 HA TRP A 11 -4.689 -9.647 -1.219 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -2.947 -8.822 0.583 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.362 -8.451 1.548 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.427 -11.364 0.052 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -3.250 -13.596 1.057 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -6.485 -9.627 2.610 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -5.410 -14.476 2.763 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -7.909 -11.177 3.917 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -7.378 -13.598 3.999 1.00 0.00 H new ATOM 152 N GLY A 12 -6.770 -7.403 -0.437 1.00 0.00 N ATOM 153 CA GLY A 12 -8.164 -7.096 -0.143 1.00 0.00 C ATOM 154 C GLY A 12 -8.327 -5.642 0.286 1.00 0.00 C ATOM 155 O GLY A 12 -9.429 -5.201 0.606 1.00 0.00 O ATOM 0 H GLY A 12 -6.238 -6.628 -0.834 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.776 -7.289 -1.024 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.526 -7.754 0.647 1.00 0.00 H new ATOM 159 N LYS A 13 -7.220 -4.904 0.288 1.00 0.00 N ATOM 160 CA LYS A 13 -7.247 -3.498 0.676 1.00 0.00 C ATOM 161 C LYS A 13 -6.519 -2.639 -0.354 1.00 0.00 C ATOM 162 O LYS A 13 -5.559 -3.084 -0.983 1.00 0.00 O ATOM 163 CB LYS A 13 -6.593 -3.324 2.051 1.00 0.00 C ATOM 164 CG LYS A 13 -7.416 -4.064 3.109 1.00 0.00 C ATOM 165 CD LYS A 13 -6.769 -3.873 4.483 1.00 0.00 C ATOM 166 CE LYS A 13 -7.606 -4.583 5.550 1.00 0.00 C ATOM 167 NZ LYS A 13 -7.613 -6.050 5.286 1.00 0.00 N ATOM 0 H LYS A 13 -6.298 -5.254 0.027 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.287 -3.174 0.725 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.574 -3.711 2.032 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.527 -2.265 2.302 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.438 -3.686 3.121 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.472 -5.125 2.866 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.755 -4.273 4.477 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.692 -2.811 4.715 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.196 -4.383 6.540 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.625 -4.197 5.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.907 -6.556 6.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.279 -6.261 4.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.658 -6.358 5.013 1.00 0.00 H new ATOM 181 N LYS A 14 -6.981 -1.403 -0.514 1.00 0.00 N ATOM 182 CA LYS A 14 -6.367 -0.477 -1.461 1.00 0.00 C ATOM 183 C LYS A 14 -5.601 0.594 -0.713 1.00 0.00 C ATOM 184 O LYS A 14 -6.090 1.161 0.264 1.00 0.00 O ATOM 185 CB LYS A 14 -7.446 0.168 -2.336 1.00 0.00 C ATOM 186 CG LYS A 14 -8.150 -0.922 -3.155 1.00 0.00 C ATOM 187 CD LYS A 14 -9.119 -0.293 -4.169 1.00 0.00 C ATOM 188 CE LYS A 14 -10.356 0.268 -3.457 1.00 0.00 C ATOM 189 NZ LYS A 14 -11.355 0.707 -4.474 1.00 0.00 N ATOM 0 H LYS A 14 -7.776 -1.020 -0.002 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.676 -1.028 -2.099 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.169 0.696 -1.713 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.998 0.907 -3.001 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.410 -1.527 -3.678 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.695 -1.591 -2.489 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.615 0.504 -4.716 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.422 -1.040 -4.902 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.791 -0.491 -2.807 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.074 1.108 -2.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.195 1.088 -3.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.936 1.444 -5.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.631 -0.105 -5.062 1.00 0.00 H new ATOM 203 N CYS A 15 -4.392 0.854 -1.173 1.00 0.00 N ATOM 204 CA CYS A 15 -3.547 1.847 -0.542 1.00 0.00 C ATOM 205 C CYS A 15 -4.248 3.203 -0.549 1.00 0.00 C ATOM 206 O CYS A 15 -4.685 3.685 -1.591 1.00 0.00 O ATOM 207 CB CYS A 15 -2.230 1.922 -1.308 1.00 0.00 C ATOM 208 SG CYS A 15 -0.881 2.285 -0.160 1.00 0.00 S ATOM 0 H CYS A 15 -3.974 0.391 -1.980 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.350 1.570 0.494 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.041 0.979 -1.820 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.287 2.695 -2.074 1.00 0.00 H new ATOM 213 N CYS A 16 -4.371 3.800 0.629 1.00 0.00 N ATOM 214 CA CYS A 16 -5.043 5.085 0.756 1.00 0.00 C ATOM 215 C CYS A 16 -4.448 6.110 -0.201 1.00 0.00 C ATOM 216 O CYS A 16 -5.175 6.884 -0.825 1.00 0.00 O ATOM 217 CB CYS A 16 -4.913 5.586 2.194 1.00 0.00 C ATOM 218 SG CYS A 16 -6.518 6.177 2.775 1.00 0.00 S ATOM 0 H CYS A 16 -4.016 3.417 1.505 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.095 4.953 0.503 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.554 4.784 2.839 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.178 6.389 2.245 1.00 0.00 H new ATOM 223 N ASP A 17 -3.129 6.113 -0.309 1.00 0.00 N ATOM 224 CA ASP A 17 -2.453 7.056 -1.193 1.00 0.00 C ATOM 225 C ASP A 17 -2.575 6.623 -2.653 1.00 0.00 C ATOM 226 O ASP A 17 -2.797 7.451 -3.538 1.00 0.00 O ATOM 227 CB ASP A 17 -0.974 7.144 -0.804 1.00 0.00 C ATOM 228 CG ASP A 17 -0.834 7.836 0.547 1.00 0.00 C ATOM 229 OD1 ASP A 17 -1.774 8.498 0.953 1.00 0.00 O ATOM 230 OD2 ASP A 17 0.211 7.689 1.158 1.00 0.00 O ATOM 0 H ASP A 17 -2.509 5.481 0.197 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.926 8.032 -1.086 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -0.541 6.145 -0.757 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -0.421 7.696 -1.564 1.00 0.00 H new ATOM 235 N LEU A 18 -2.429 5.323 -2.898 1.00 0.00 N ATOM 236 CA LEU A 18 -2.526 4.784 -4.256 1.00 0.00 C ATOM 237 C LEU A 18 -1.817 5.694 -5.251 1.00 0.00 C ATOM 238 O LEU A 18 -2.077 5.649 -6.454 1.00 0.00 O ATOM 239 CB LEU A 18 -3.994 4.618 -4.654 1.00 0.00 C ATOM 240 CG LEU A 18 -4.389 3.146 -4.539 1.00 0.00 C ATOM 241 CD1 LEU A 18 -5.913 3.023 -4.562 1.00 0.00 C ATOM 242 CD2 LEU A 18 -3.797 2.361 -5.715 1.00 0.00 C ATOM 0 H LEU A 18 -2.244 4.624 -2.178 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.039 3.809 -4.272 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -4.628 5.227 -4.010 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.147 4.968 -5.675 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.005 2.741 -3.603 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.195 1.973 -4.480 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.336 3.578 -3.725 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.297 3.430 -5.498 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.080 1.312 -5.631 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.179 2.766 -6.652 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.710 2.446 -5.699 1.00 0.00 H new ATOM 254 N ASP A 19 -0.924 6.522 -4.736 1.00 0.00 N ATOM 255 CA ASP A 19 -0.182 7.452 -5.576 1.00 0.00 C ATOM 256 C ASP A 19 1.294 7.466 -5.199 1.00 0.00 C ATOM 257 O ASP A 19 2.147 7.032 -5.974 1.00 0.00 O ATOM 258 CB ASP A 19 -0.764 8.852 -5.411 1.00 0.00 C ATOM 259 CG ASP A 19 -0.009 9.838 -6.297 1.00 0.00 C ATOM 260 OD1 ASP A 19 0.965 9.430 -6.908 1.00 0.00 O ATOM 261 OD2 ASP A 19 -0.417 10.987 -6.354 1.00 0.00 O ATOM 0 H ASP A 19 -0.694 6.571 -3.743 1.00 0.00 H new ATOM 0 HA ASP A 19 -0.269 7.131 -6.614 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -1.821 8.849 -5.675 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -0.697 9.162 -4.368 1.00 0.00 H new ATOM 266 N ASN A 20 1.589 7.968 -4.009 1.00 0.00 N ATOM 267 CA ASN A 20 2.966 8.036 -3.538 1.00 0.00 C ATOM 268 C ASN A 20 3.404 6.696 -2.990 1.00 0.00 C ATOM 269 O ASN A 20 4.571 6.510 -2.662 1.00 0.00 O ATOM 270 CB ASN A 20 3.097 9.095 -2.445 1.00 0.00 C ATOM 271 CG ASN A 20 2.753 10.464 -2.996 1.00 0.00 C ATOM 272 OD1 ASN A 20 3.292 10.885 -4.017 1.00 0.00 O ATOM 273 ND2 ASN A 20 1.858 11.181 -2.377 1.00 0.00 N ATOM 0 H ASN A 20 0.898 8.333 -3.354 1.00 0.00 H new ATOM 0 HA ASN A 20 3.603 8.303 -4.381 1.00 0.00 H new ATOM 0 HB2 ASN A 20 2.435 8.853 -1.614 1.00 0.00 H new ATOM 0 HB3 ASN A 20 4.114 9.098 -2.052 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.600 12.099 -2.739 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.415 10.824 -1.530 1.00 0.00 H new ATOM 280 N PHE A 21 2.457 5.769 -2.893 1.00 0.00 N ATOM 281 CA PHE A 21 2.746 4.438 -2.382 1.00 0.00 C ATOM 282 C PHE A 21 2.368 3.388 -3.417 1.00 0.00 C ATOM 283 O PHE A 21 1.438 3.587 -4.199 1.00 0.00 O ATOM 284 CB PHE A 21 1.965 4.202 -1.090 1.00 0.00 C ATOM 285 CG PHE A 21 2.520 5.095 -0.005 1.00 0.00 C ATOM 286 CD1 PHE A 21 2.286 6.476 -0.051 1.00 0.00 C ATOM 287 CD2 PHE A 21 3.250 4.546 1.058 1.00 0.00 C ATOM 288 CE1 PHE A 21 2.784 7.304 0.960 1.00 0.00 C ATOM 289 CE2 PHE A 21 3.748 5.377 2.068 1.00 0.00 C ATOM 290 CZ PHE A 21 3.515 6.754 2.018 1.00 0.00 C ATOM 0 H PHE A 21 1.484 5.917 -3.162 1.00 0.00 H new ATOM 0 HA PHE A 21 3.813 4.359 -2.175 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.907 4.414 -1.246 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.040 3.156 -0.791 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.721 6.901 -0.867 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.428 3.482 1.098 1.00 0.00 H new ATOM 0 HE1 PHE A 21 2.604 8.368 0.924 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.312 4.954 2.886 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.900 7.395 2.798 1.00 0.00 H new ATOM 300 N TYR A 22 3.098 2.277 -3.420 1.00 0.00 N ATOM 301 CA TYR A 22 2.835 1.205 -4.369 1.00 0.00 C ATOM 302 C TYR A 22 2.583 -0.096 -3.635 1.00 0.00 C ATOM 303 O TYR A 22 2.970 -0.249 -2.473 1.00 0.00 O ATOM 304 CB TYR A 22 4.026 1.023 -5.299 1.00 0.00 C ATOM 305 CG TYR A 22 5.159 0.360 -4.576 1.00 0.00 C ATOM 306 CD1 TYR A 22 5.296 -1.029 -4.596 1.00 0.00 C ATOM 307 CD2 TYR A 22 6.120 1.143 -3.946 1.00 0.00 C ATOM 308 CE1 TYR A 22 6.388 -1.621 -3.991 1.00 0.00 C ATOM 309 CE2 TYR A 22 7.204 0.555 -3.332 1.00 0.00 C ATOM 310 CZ TYR A 22 7.352 -0.834 -3.352 1.00 0.00 C ATOM 311 OH TYR A 22 8.440 -1.422 -2.742 1.00 0.00 O ATOM 0 H TYR A 22 3.871 2.098 -2.780 1.00 0.00 H new ATOM 0 HA TYR A 22 1.953 1.473 -4.951 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.734 0.421 -6.160 1.00 0.00 H new ATOM 0 HB3 TYR A 22 4.348 1.992 -5.681 1.00 0.00 H new ATOM 0 HD1 TYR A 22 4.550 -1.639 -5.083 1.00 0.00 H new ATOM 0 HD2 TYR A 22 6.016 2.218 -3.938 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.498 -2.695 -4.011 1.00 0.00 H new ATOM 0 HE2 TYR A 22 7.940 1.169 -2.835 1.00 0.00 H new ATOM 0 HH TYR A 22 9.009 -0.728 -2.349 1.00 0.00 H new ATOM 321 N CYS A 23 1.935 -1.034 -4.318 1.00 0.00 N ATOM 322 CA CYS A 23 1.638 -2.324 -3.720 1.00 0.00 C ATOM 323 C CYS A 23 2.588 -3.394 -4.291 1.00 0.00 C ATOM 324 O CYS A 23 2.458 -3.766 -5.459 1.00 0.00 O ATOM 325 CB CYS A 23 0.193 -2.721 -4.019 1.00 0.00 C ATOM 326 SG CYS A 23 -0.228 -4.167 -3.016 1.00 0.00 S ATOM 0 H CYS A 23 1.609 -0.924 -5.278 1.00 0.00 H new ATOM 0 HA CYS A 23 1.775 -2.251 -2.641 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.481 -1.895 -3.793 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.075 -2.948 -5.078 1.00 0.00 H new ATOM 331 N PRO A 24 3.533 -3.892 -3.515 1.00 0.00 N ATOM 332 CA PRO A 24 4.501 -4.929 -3.997 1.00 0.00 C ATOM 333 C PRO A 24 3.818 -6.164 -4.581 1.00 0.00 C ATOM 334 O PRO A 24 2.611 -6.352 -4.439 1.00 0.00 O ATOM 335 CB PRO A 24 5.284 -5.317 -2.739 1.00 0.00 C ATOM 336 CG PRO A 24 5.143 -4.166 -1.810 1.00 0.00 C ATOM 337 CD PRO A 24 3.803 -3.522 -2.111 1.00 0.00 C ATOM 0 HA PRO A 24 5.119 -4.536 -4.805 1.00 0.00 H new ATOM 0 HB2 PRO A 24 4.886 -6.230 -2.296 1.00 0.00 H new ATOM 0 HB3 PRO A 24 6.332 -5.506 -2.972 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.188 -4.498 -0.773 1.00 0.00 H new ATOM 0 HG3 PRO A 24 5.955 -3.453 -1.952 1.00 0.00 H new ATOM 0 HD2 PRO A 24 3.024 -3.892 -1.444 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.843 -2.440 -1.985 1.00 0.00 H new ATOM 345 N MET A 25 4.608 -7.002 -5.247 1.00 0.00 N ATOM 346 CA MET A 25 4.084 -8.225 -5.848 1.00 0.00 C ATOM 347 C MET A 25 4.640 -9.447 -5.120 1.00 0.00 C ATOM 348 O MET A 25 5.675 -9.993 -5.506 1.00 0.00 O ATOM 349 CB MET A 25 4.470 -8.287 -7.327 1.00 0.00 C ATOM 350 CG MET A 25 3.769 -9.476 -7.989 1.00 0.00 C ATOM 351 SD MET A 25 4.160 -9.502 -9.755 1.00 0.00 S ATOM 352 CE MET A 25 3.213 -10.987 -10.173 1.00 0.00 C ATOM 0 H MET A 25 5.608 -6.858 -5.384 1.00 0.00 H new ATOM 0 HA MET A 25 2.998 -8.222 -5.761 1.00 0.00 H new ATOM 0 HB2 MET A 25 4.187 -7.360 -7.827 1.00 0.00 H new ATOM 0 HB3 MET A 25 5.551 -8.386 -7.428 1.00 0.00 H new ATOM 0 HG2 MET A 25 4.089 -10.407 -7.521 1.00 0.00 H new ATOM 0 HG3 MET A 25 2.691 -9.402 -7.846 1.00 0.00 H new ATOM 0 HE1 MET A 25 3.314 -11.195 -11.238 1.00 0.00 H new ATOM 0 HE2 MET A 25 3.592 -11.834 -9.601 1.00 0.00 H new ATOM 0 HE3 MET A 25 2.162 -10.828 -9.932 1.00 0.00 H new ATOM 362 N GLU A 26 3.946 -9.874 -4.068 1.00 0.00 N ATOM 363 CA GLU A 26 4.375 -11.027 -3.294 1.00 0.00 C ATOM 364 C GLU A 26 3.183 -11.637 -2.559 1.00 0.00 C ATOM 365 O GLU A 26 2.032 -11.306 -2.841 1.00 0.00 O ATOM 366 CB GLU A 26 5.445 -10.611 -2.282 1.00 0.00 C ATOM 367 CG GLU A 26 6.535 -11.686 -2.216 1.00 0.00 C ATOM 368 CD GLU A 26 7.565 -11.323 -1.153 1.00 0.00 C ATOM 369 OE1 GLU A 26 7.740 -10.141 -0.904 1.00 0.00 O ATOM 370 OE2 GLU A 26 8.163 -12.231 -0.600 1.00 0.00 O ATOM 0 H GLU A 26 3.086 -9.437 -3.735 1.00 0.00 H new ATOM 0 HA GLU A 26 4.794 -11.769 -3.974 1.00 0.00 H new ATOM 0 HB2 GLU A 26 5.880 -9.654 -2.570 1.00 0.00 H new ATOM 0 HB3 GLU A 26 4.996 -10.473 -1.298 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.089 -12.654 -1.986 1.00 0.00 H new ATOM 0 HG3 GLU A 26 7.021 -11.782 -3.187 1.00 0.00 H new ATOM 377 N PHE A 27 3.471 -12.534 -1.629 1.00 0.00 N ATOM 378 CA PHE A 27 2.419 -13.196 -0.862 1.00 0.00 C ATOM 379 C PHE A 27 1.613 -12.180 -0.053 1.00 0.00 C ATOM 380 O PHE A 27 0.382 -12.213 -0.051 1.00 0.00 O ATOM 381 CB PHE A 27 3.037 -14.235 0.080 1.00 0.00 C ATOM 382 CG PHE A 27 1.937 -15.004 0.773 1.00 0.00 C ATOM 383 CD1 PHE A 27 1.179 -15.929 0.047 1.00 0.00 C ATOM 384 CD2 PHE A 27 1.677 -14.802 2.133 1.00 0.00 C ATOM 385 CE1 PHE A 27 0.159 -16.650 0.678 1.00 0.00 C ATOM 386 CE2 PHE A 27 0.656 -15.522 2.765 1.00 0.00 C ATOM 387 CZ PHE A 27 -0.104 -16.445 2.037 1.00 0.00 C ATOM 0 H PHE A 27 4.419 -12.822 -1.385 1.00 0.00 H new ATOM 0 HA PHE A 27 1.746 -13.693 -1.561 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.674 -14.918 -0.482 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.671 -13.742 0.817 1.00 0.00 H new ATOM 0 HD1 PHE A 27 1.381 -16.087 -1.002 1.00 0.00 H new ATOM 0 HD2 PHE A 27 2.264 -14.091 2.695 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -0.425 -17.364 0.116 1.00 0.00 H new ATOM 0 HE2 PHE A 27 0.455 -15.365 3.814 1.00 0.00 H new ATOM 0 HZ PHE A 27 -0.893 -16.999 2.524 1.00 0.00 H new ATOM 397 N ILE A 28 2.317 -11.286 0.640 1.00 0.00 N ATOM 398 CA ILE A 28 1.665 -10.271 1.459 1.00 0.00 C ATOM 399 C ILE A 28 2.288 -8.893 1.231 1.00 0.00 C ATOM 400 O ILE A 28 3.033 -8.390 2.068 1.00 0.00 O ATOM 401 CB ILE A 28 1.774 -10.647 2.938 1.00 0.00 C ATOM 402 CG1 ILE A 28 3.206 -11.104 3.249 1.00 0.00 C ATOM 403 CG2 ILE A 28 0.790 -11.776 3.251 1.00 0.00 C ATOM 404 CD1 ILE A 28 3.388 -11.231 4.764 1.00 0.00 C ATOM 0 H ILE A 28 3.336 -11.246 0.649 1.00 0.00 H new ATOM 0 HA ILE A 28 0.615 -10.225 1.169 1.00 0.00 H new ATOM 0 HB ILE A 28 1.534 -9.779 3.553 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.406 -12.061 2.767 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.922 -10.389 2.845 1.00 0.00 H new ATOM 0 HG21 ILE A 28 0.867 -12.044 4.305 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -0.225 -11.444 3.035 1.00 0.00 H new ATOM 0 HG23 ILE A 28 1.026 -12.645 2.637 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.405 -11.556 4.982 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.207 -10.265 5.235 1.00 0.00 H new ATOM 0 HD13 ILE A 28 2.682 -11.963 5.155 1.00 0.00 H new ATOM 416 N PRO A 29 1.989 -8.276 0.119 1.00 0.00 N ATOM 417 CA PRO A 29 2.524 -6.923 -0.230 1.00 0.00 C ATOM 418 C PRO A 29 2.158 -5.879 0.799 1.00 0.00 C ATOM 419 O PRO A 29 1.104 -5.966 1.412 1.00 0.00 O ATOM 420 CB PRO A 29 1.820 -6.578 -1.534 1.00 0.00 C ATOM 421 CG PRO A 29 1.435 -7.885 -2.125 1.00 0.00 C ATOM 422 CD PRO A 29 1.112 -8.794 -0.939 1.00 0.00 C ATOM 0 HA PRO A 29 3.612 -6.937 -0.289 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.945 -5.953 -1.356 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.478 -6.022 -2.202 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.573 -7.779 -2.783 1.00 0.00 H new ATOM 0 HG3 PRO A 29 2.246 -8.298 -2.726 1.00 0.00 H new ATOM 0 HD2 PRO A 29 0.061 -8.733 -0.658 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.323 -9.840 -1.162 1.00 0.00 H new ATOM 430 N HIS A 30 3.014 -4.877 0.958 1.00 0.00 N ATOM 431 CA HIS A 30 2.731 -3.805 1.902 1.00 0.00 C ATOM 432 C HIS A 30 2.926 -2.442 1.247 1.00 0.00 C ATOM 433 O HIS A 30 3.858 -2.245 0.469 1.00 0.00 O ATOM 434 CB HIS A 30 3.630 -3.916 3.131 1.00 0.00 C ATOM 435 CG HIS A 30 3.373 -5.222 3.829 1.00 0.00 C ATOM 436 ND1 HIS A 30 2.443 -5.579 4.772 1.00 0.00 N flip ATOM 437 CD2 HIS A 30 4.124 -6.360 3.587 1.00 0.00 C flip ATOM 438 CE1 HIS A 30 2.612 -6.917 5.116 1.00 0.00 C flip ATOM 439 NE2 HIS A 30 3.639 -7.340 4.374 1.00 0.00 N flip ATOM 0 H HIS A 30 3.896 -4.785 0.454 1.00 0.00 H new ATOM 0 HA HIS A 30 1.691 -3.902 2.214 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.677 -3.850 2.835 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.438 -3.085 3.810 1.00 0.00 H new ATOM 0 HD2 HIS A 30 4.948 -6.446 2.894 1.00 0.00 H new ATOM 0 HE1 HIS A 30 2.037 -7.489 5.829 1.00 0.00 H new ATOM 0 HE2 HIS A 30 4.011 -8.289 4.400 1.00 0.00 H new ATOM 447 N CYS A 31 2.043 -1.502 1.574 1.00 0.00 N ATOM 448 CA CYS A 31 2.133 -0.155 1.013 1.00 0.00 C ATOM 449 C CYS A 31 3.496 0.451 1.323 1.00 0.00 C ATOM 450 O CYS A 31 3.907 0.505 2.482 1.00 0.00 O ATOM 451 CB CYS A 31 1.036 0.732 1.606 1.00 0.00 C ATOM 452 SG CYS A 31 -0.506 0.490 0.694 1.00 0.00 S ATOM 0 H CYS A 31 1.265 -1.644 2.217 1.00 0.00 H new ATOM 0 HA CYS A 31 2.004 -0.217 -0.068 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.889 0.490 2.658 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.337 1.779 1.559 1.00 0.00 H new ATOM 457 N LYS A 32 4.196 0.894 0.283 1.00 0.00 N ATOM 458 CA LYS A 32 5.522 1.479 0.462 1.00 0.00 C ATOM 459 C LYS A 32 5.688 2.736 -0.384 1.00 0.00 C ATOM 460 O LYS A 32 5.326 2.757 -1.559 1.00 0.00 O ATOM 461 CB LYS A 32 6.585 0.455 0.061 1.00 0.00 C ATOM 462 CG LYS A 32 8.006 1.014 0.264 1.00 0.00 C ATOM 463 CD LYS A 32 8.298 1.200 1.761 1.00 0.00 C ATOM 464 CE LYS A 32 9.809 1.315 1.982 1.00 0.00 C ATOM 465 NZ LYS A 32 10.320 2.549 1.320 1.00 0.00 N ATOM 0 H LYS A 32 3.872 0.860 -0.684 1.00 0.00 H new ATOM 0 HA LYS A 32 5.638 1.753 1.511 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.461 -0.452 0.653 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.448 0.175 -0.984 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.737 0.335 -0.174 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.106 1.968 -0.254 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.798 2.095 2.130 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.901 0.357 2.326 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.029 1.345 3.049 1.00 0.00 H new ATOM 0 HE3 LYS A 32 10.314 0.438 1.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 11.320 2.688 1.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 10.231 2.452 0.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.766 3.369 1.640 1.00 0.00 H new ATOM 479 N LYS A 33 6.258 3.775 0.223 1.00 0.00 N ATOM 480 CA LYS A 33 6.485 5.030 -0.481 1.00 0.00 C ATOM 481 C LYS A 33 7.592 4.886 -1.522 1.00 0.00 C ATOM 482 O LYS A 33 8.637 4.286 -1.258 1.00 0.00 O ATOM 483 CB LYS A 33 6.852 6.133 0.509 1.00 0.00 C ATOM 484 CG LYS A 33 7.059 7.447 -0.251 1.00 0.00 C ATOM 485 CD LYS A 33 7.207 8.598 0.746 1.00 0.00 C ATOM 486 CE LYS A 33 5.862 9.309 0.909 1.00 0.00 C ATOM 487 NZ LYS A 33 5.559 10.088 -0.324 1.00 0.00 N ATOM 0 H LYS A 33 6.569 3.771 1.195 1.00 0.00 H new ATOM 0 HA LYS A 33 5.561 5.296 -0.994 1.00 0.00 H new ATOM 0 HB2 LYS A 33 6.062 6.249 1.251 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.760 5.865 1.049 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.947 7.380 -0.879 1.00 0.00 H new ATOM 0 HG3 LYS A 33 6.214 7.633 -0.914 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.548 8.217 1.709 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.962 9.302 0.396 1.00 0.00 H new ATOM 0 HE2 LYS A 33 5.073 8.580 1.094 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.892 9.973 1.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.537 10.272 -0.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 6.073 10.992 -0.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 5.856 9.545 -1.160 1.00 0.00 H new