USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=7 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 177:sc= -0.297 (180deg=-0.151) USER MOD Set 1.2: A 27 TYR OH : rot 165:sc= -0.0613 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -164:sc= 1.27 (180deg=1.15) USER MOD Single : A 17 LYS NZ :NH3+ 168:sc= -0.0101 (180deg=-0.165) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -143:sc= 1.33 (180deg=-0.496) USER MOD Single : A 26 LYS NZ :NH3+ -168:sc= 1.25 (180deg=1.19) USER MOD ----------------------------------------------------------------- ATOM 15 N CYS A 2 7.439 -9.151 0.853 1.00 0.00 N ATOM 16 CA CYS A 2 6.935 -7.822 0.772 1.00 0.00 C ATOM 17 C CYS A 2 6.848 -7.344 -0.653 1.00 0.00 C ATOM 18 O CYS A 2 7.281 -8.026 -1.597 1.00 0.00 O ATOM 19 CB CYS A 2 7.837 -6.917 1.569 1.00 0.00 C ATOM 20 SG CYS A 2 9.601 -7.088 1.158 1.00 0.00 S ATOM 0 HA CYS A 2 5.924 -7.805 1.179 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.534 -5.883 1.405 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.699 -7.125 2.630 1.00 0.00 H new ATOM 25 N ARG A 3 6.255 -6.215 -0.798 1.00 0.00 N ATOM 26 CA ARG A 3 6.124 -5.536 -2.043 1.00 0.00 C ATOM 27 C ARG A 3 7.165 -4.457 -2.137 1.00 0.00 C ATOM 28 O ARG A 3 7.423 -3.730 -1.160 1.00 0.00 O ATOM 29 CB ARG A 3 4.725 -4.922 -2.181 1.00 0.00 C ATOM 30 CG ARG A 3 3.722 -5.769 -2.958 1.00 0.00 C ATOM 31 CD ARG A 3 3.486 -7.148 -2.368 1.00 0.00 C ATOM 32 NE ARG A 3 2.847 -7.121 -1.041 1.00 0.00 N ATOM 33 CZ ARG A 3 1.712 -7.778 -0.732 1.00 0.00 C ATOM 34 NH1 ARG A 3 1.026 -8.421 -1.684 1.00 0.00 N ATOM 35 NH2 ARG A 3 1.271 -7.790 0.519 1.00 0.00 N ATOM 0 H ARG A 3 5.827 -5.714 -0.019 1.00 0.00 H new ATOM 0 HA ARG A 3 6.266 -6.254 -2.851 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.326 -4.737 -1.184 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.817 -3.953 -2.672 1.00 0.00 H new ATOM 0 HG2 ARG A 3 2.772 -5.237 -3.003 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.074 -5.880 -3.984 1.00 0.00 H new ATOM 0 HD2 ARG A 3 2.862 -7.724 -3.051 1.00 0.00 H new ATOM 0 HD3 ARG A 3 4.440 -7.669 -2.292 1.00 0.00 H new ATOM 0 HE ARG A 3 3.293 -6.569 -0.308 1.00 0.00 H new ATOM 0 HH11 ARG A 3 1.362 -8.415 -2.647 1.00 0.00 H new ATOM 0 HH12 ARG A 3 0.167 -8.917 -1.447 1.00 0.00 H new ATOM 0 HH21 ARG A 3 1.791 -7.302 1.248 1.00 0.00 H new ATOM 0 HH22 ARG A 3 0.412 -8.288 0.752 1.00 0.00 H new ATOM 49 N TYR A 4 7.785 -4.380 -3.269 1.00 0.00 N ATOM 50 CA TYR A 4 8.731 -3.389 -3.553 1.00 0.00 C ATOM 51 C TYR A 4 8.014 -2.219 -4.196 1.00 0.00 C ATOM 52 O TYR A 4 6.784 -2.117 -4.096 1.00 0.00 O ATOM 53 CB TYR A 4 9.791 -3.972 -4.464 1.00 0.00 C ATOM 54 CG TYR A 4 10.655 -5.015 -3.792 1.00 0.00 C ATOM 55 CD1 TYR A 4 10.433 -6.364 -3.996 1.00 0.00 C ATOM 56 CD2 TYR A 4 11.686 -4.644 -2.936 1.00 0.00 C ATOM 57 CE1 TYR A 4 11.205 -7.315 -3.370 1.00 0.00 C ATOM 58 CE2 TYR A 4 12.466 -5.592 -2.309 1.00 0.00 C ATOM 59 CZ TYR A 4 12.218 -6.928 -2.532 1.00 0.00 C ATOM 60 OH TYR A 4 12.979 -7.887 -1.896 1.00 0.00 O ATOM 0 H TYR A 4 7.631 -5.034 -4.037 1.00 0.00 H new ATOM 0 HA TYR A 4 9.225 -3.036 -2.648 1.00 0.00 H new ATOM 0 HB2 TYR A 4 9.307 -4.417 -5.333 1.00 0.00 H new ATOM 0 HB3 TYR A 4 10.427 -3.166 -4.831 1.00 0.00 H new ATOM 0 HD1 TYR A 4 9.640 -6.677 -4.658 1.00 0.00 H new ATOM 0 HD2 TYR A 4 11.879 -3.596 -2.759 1.00 0.00 H new ATOM 0 HE1 TYR A 4 11.013 -8.364 -3.539 1.00 0.00 H new ATOM 0 HE2 TYR A 4 13.265 -5.289 -1.648 1.00 0.00 H new ATOM 0 HH TYR A 4 13.656 -7.450 -1.338 1.00 0.00 H new ATOM 70 N MET A 5 8.743 -1.345 -4.846 1.00 0.00 N ATOM 71 CA MET A 5 8.144 -0.154 -5.409 1.00 0.00 C ATOM 72 C MET A 5 7.164 -0.536 -6.489 1.00 0.00 C ATOM 73 O MET A 5 7.435 -1.438 -7.293 1.00 0.00 O ATOM 74 CB MET A 5 9.205 0.800 -5.953 1.00 0.00 C ATOM 75 CG MET A 5 8.747 2.233 -6.025 1.00 0.00 C ATOM 76 SD MET A 5 10.034 3.350 -6.584 1.00 0.00 S ATOM 77 CE MET A 5 9.322 4.922 -6.115 1.00 0.00 C ATOM 0 H MET A 5 9.748 -1.433 -4.999 1.00 0.00 H new ATOM 0 HA MET A 5 7.612 0.370 -4.615 1.00 0.00 H new ATOM 0 HB2 MET A 5 10.092 0.742 -5.322 1.00 0.00 H new ATOM 0 HB3 MET A 5 9.501 0.471 -6.949 1.00 0.00 H new ATOM 0 HG2 MET A 5 7.894 2.303 -6.700 1.00 0.00 H new ATOM 0 HG3 MET A 5 8.401 2.549 -5.041 1.00 0.00 H new ATOM 0 HE1 MET A 5 10.002 5.727 -6.394 1.00 0.00 H new ATOM 0 HE2 MET A 5 8.369 5.057 -6.627 1.00 0.00 H new ATOM 0 HE3 MET A 5 9.161 4.941 -5.037 1.00 0.00 H new ATOM 87 N PHE A 6 6.005 0.111 -6.447 1.00 0.00 N ATOM 88 CA PHE A 6 4.889 -0.108 -7.374 1.00 0.00 C ATOM 89 C PHE A 6 4.136 -1.395 -7.064 1.00 0.00 C ATOM 90 O PHE A 6 3.279 -1.828 -7.837 1.00 0.00 O ATOM 91 CB PHE A 6 5.312 -0.033 -8.854 1.00 0.00 C ATOM 92 CG PHE A 6 5.904 1.291 -9.232 1.00 0.00 C ATOM 93 CD1 PHE A 6 5.092 2.350 -9.573 1.00 0.00 C ATOM 94 CD2 PHE A 6 7.273 1.472 -9.239 1.00 0.00 C ATOM 95 CE1 PHE A 6 5.638 3.569 -9.914 1.00 0.00 C ATOM 96 CE2 PHE A 6 7.827 2.679 -9.575 1.00 0.00 C ATOM 97 CZ PHE A 6 7.011 3.736 -9.914 1.00 0.00 C ATOM 0 H PHE A 6 5.805 0.826 -5.747 1.00 0.00 H new ATOM 0 HA PHE A 6 4.198 0.719 -7.214 1.00 0.00 H new ATOM 0 HB2 PHE A 6 6.038 -0.820 -9.058 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.444 -0.229 -9.484 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.019 2.224 -9.573 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.918 0.647 -8.975 1.00 0.00 H new ATOM 0 HE1 PHE A 6 4.994 4.394 -10.181 1.00 0.00 H new ATOM 0 HE2 PHE A 6 8.900 2.802 -9.574 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.441 4.691 -10.179 1.00 0.00 H new ATOM 107 N GLY A 7 4.447 -1.997 -5.939 1.00 0.00 N ATOM 108 CA GLY A 7 3.703 -3.139 -5.492 1.00 0.00 C ATOM 109 C GLY A 7 2.561 -2.677 -4.627 1.00 0.00 C ATOM 110 O GLY A 7 2.719 -1.704 -3.897 1.00 0.00 O ATOM 0 H GLY A 7 5.208 -1.712 -5.323 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.324 -3.699 -6.347 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.350 -3.813 -4.931 1.00 0.00 H new ATOM 114 N ASP A 8 1.433 -3.352 -4.713 1.00 0.00 N ATOM 115 CA ASP A 8 0.209 -2.973 -3.979 1.00 0.00 C ATOM 116 C ASP A 8 0.399 -3.033 -2.499 1.00 0.00 C ATOM 117 O ASP A 8 1.113 -3.910 -1.986 1.00 0.00 O ATOM 118 CB ASP A 8 -0.947 -3.877 -4.377 1.00 0.00 C ATOM 119 CG ASP A 8 -2.230 -3.652 -3.586 1.00 0.00 C ATOM 120 OD1 ASP A 8 -3.016 -2.753 -3.941 1.00 0.00 O ATOM 121 OD2 ASP A 8 -2.488 -4.397 -2.612 1.00 0.00 O ATOM 0 H ASP A 8 1.323 -4.184 -5.292 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.018 -1.941 -4.248 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.158 -3.730 -5.436 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.638 -4.915 -4.255 1.00 0.00 H new ATOM 126 N CYS A 9 -0.245 -2.143 -1.804 1.00 0.00 N ATOM 127 CA CYS A 9 -0.108 -2.110 -0.389 1.00 0.00 C ATOM 128 C CYS A 9 -1.337 -1.512 0.254 1.00 0.00 C ATOM 129 O CYS A 9 -2.103 -0.764 -0.401 1.00 0.00 O ATOM 130 CB CYS A 9 1.106 -1.278 -0.051 1.00 0.00 C ATOM 131 SG CYS A 9 0.915 0.505 -0.414 1.00 0.00 S ATOM 0 H CYS A 9 -0.866 -1.436 -2.197 1.00 0.00 H new ATOM 0 HA CYS A 9 0.009 -3.125 -0.009 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.333 -1.400 1.008 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.962 -1.661 -0.607 1.00 0.00 H new ATOM 136 N GLU A 10 -1.569 -1.869 1.495 1.00 0.00 N ATOM 137 CA GLU A 10 -2.600 -1.264 2.278 1.00 0.00 C ATOM 138 C GLU A 10 -1.980 -0.653 3.510 1.00 0.00 C ATOM 139 O GLU A 10 -2.412 0.397 3.988 1.00 0.00 O ATOM 140 CB GLU A 10 -3.664 -2.259 2.663 1.00 0.00 C ATOM 141 CG GLU A 10 -4.383 -2.867 1.486 1.00 0.00 C ATOM 142 CD GLU A 10 -5.585 -3.633 1.909 1.00 0.00 C ATOM 143 OE1 GLU A 10 -5.452 -4.806 2.302 1.00 0.00 O ATOM 144 OE2 GLU A 10 -6.708 -3.076 1.848 1.00 0.00 O ATOM 0 H GLU A 10 -1.041 -2.591 1.985 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.085 -0.492 1.681 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.207 -3.056 3.249 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.393 -1.767 3.307 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.679 -2.078 0.794 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.703 -3.526 0.946 1.00 0.00 H new ATOM 151 N LYS A 11 -0.955 -1.297 4.008 1.00 0.00 N ATOM 152 CA LYS A 11 -0.224 -0.812 5.124 1.00 0.00 C ATOM 153 C LYS A 11 1.240 -0.873 4.787 1.00 0.00 C ATOM 154 O LYS A 11 1.618 -1.429 3.754 1.00 0.00 O ATOM 155 CB LYS A 11 -0.549 -1.600 6.400 1.00 0.00 C ATOM 156 CG LYS A 11 -0.396 -3.100 6.263 1.00 0.00 C ATOM 157 CD LYS A 11 -0.698 -3.814 7.564 1.00 0.00 C ATOM 158 CE LYS A 11 -0.633 -5.316 7.385 1.00 0.00 C ATOM 159 NZ LYS A 11 -0.759 -6.039 8.664 1.00 0.00 N ATOM 0 H LYS A 11 -0.610 -2.182 3.637 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.508 0.220 5.330 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.101 -1.252 7.203 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.573 -1.377 6.700 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.065 -3.465 5.484 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.620 -3.335 5.946 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.015 -3.504 8.328 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.689 -3.529 7.918 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.428 -5.634 6.711 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.312 -5.582 6.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.443 -7.022 8.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.170 -5.575 9.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.753 -6.031 8.971 1.00 0.00 H new ATOM 173 N ASP A 12 2.066 -0.359 5.644 1.00 0.00 N ATOM 174 CA ASP A 12 3.499 -0.269 5.355 1.00 0.00 C ATOM 175 C ASP A 12 4.174 -1.604 5.448 1.00 0.00 C ATOM 176 O ASP A 12 5.282 -1.784 4.930 1.00 0.00 O ATOM 177 CB ASP A 12 4.209 0.743 6.241 1.00 0.00 C ATOM 178 CG ASP A 12 3.676 2.126 6.065 1.00 0.00 C ATOM 179 OD1 ASP A 12 3.869 2.708 4.985 1.00 0.00 O ATOM 180 OD2 ASP A 12 3.021 2.656 7.009 1.00 0.00 O ATOM 0 H ASP A 12 1.792 0.010 6.555 1.00 0.00 H new ATOM 0 HA ASP A 12 3.574 0.082 4.326 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.103 0.446 7.284 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.275 0.736 6.014 1.00 0.00 H new ATOM 185 N GLU A 13 3.495 -2.553 6.076 1.00 0.00 N ATOM 186 CA GLU A 13 4.022 -3.900 6.237 1.00 0.00 C ATOM 187 C GLU A 13 4.027 -4.620 4.941 1.00 0.00 C ATOM 188 O GLU A 13 4.794 -5.572 4.752 1.00 0.00 O ATOM 189 CB GLU A 13 3.198 -4.713 7.181 1.00 0.00 C ATOM 190 CG GLU A 13 3.205 -4.214 8.607 1.00 0.00 C ATOM 191 CD GLU A 13 2.610 -5.212 9.552 1.00 0.00 C ATOM 192 OE1 GLU A 13 1.428 -5.086 9.913 1.00 0.00 O ATOM 193 OE2 GLU A 13 3.317 -6.146 9.951 1.00 0.00 O ATOM 0 H GLU A 13 2.571 -2.413 6.485 1.00 0.00 H new ATOM 0 HA GLU A 13 5.033 -3.784 6.629 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.169 -4.733 6.821 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.560 -5.741 7.167 1.00 0.00 H new ATOM 0 HG2 GLU A 13 4.229 -3.994 8.909 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.647 -3.280 8.667 1.00 0.00 H new ATOM 200 N ASP A 14 3.152 -4.193 4.049 1.00 0.00 N ATOM 201 CA ASP A 14 3.037 -4.821 2.765 1.00 0.00 C ATOM 202 C ASP A 14 4.259 -4.525 1.949 1.00 0.00 C ATOM 203 O ASP A 14 4.624 -5.292 1.075 1.00 0.00 O ATOM 204 CB ASP A 14 1.811 -4.362 1.988 1.00 0.00 C ATOM 205 CG ASP A 14 0.485 -4.663 2.631 1.00 0.00 C ATOM 206 OD1 ASP A 14 -0.206 -3.728 3.055 1.00 0.00 O ATOM 207 OD2 ASP A 14 0.100 -5.840 2.703 1.00 0.00 O ATOM 0 H ASP A 14 2.514 -3.412 4.200 1.00 0.00 H new ATOM 0 HA ASP A 14 2.934 -5.891 2.947 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.883 -3.286 1.833 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.831 -4.828 1.003 1.00 0.00 H new ATOM 212 N CYS A 15 4.900 -3.429 2.256 1.00 0.00 N ATOM 213 CA CYS A 15 6.068 -3.005 1.550 1.00 0.00 C ATOM 214 C CYS A 15 7.294 -3.445 2.291 1.00 0.00 C ATOM 215 O CYS A 15 7.247 -3.700 3.496 1.00 0.00 O ATOM 216 CB CYS A 15 6.085 -1.501 1.434 1.00 0.00 C ATOM 217 SG CYS A 15 4.521 -0.830 0.838 1.00 0.00 S ATOM 0 H CYS A 15 4.619 -2.803 3.011 1.00 0.00 H new ATOM 0 HA CYS A 15 6.055 -3.449 0.555 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.313 -1.068 2.408 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.885 -1.202 0.757 1.00 0.00 H new ATOM 222 N CYS A 16 8.361 -3.576 1.577 1.00 0.00 N ATOM 223 CA CYS A 16 9.642 -3.920 2.128 1.00 0.00 C ATOM 224 C CYS A 16 10.201 -2.818 3.048 1.00 0.00 C ATOM 225 O CYS A 16 9.606 -1.740 3.188 1.00 0.00 O ATOM 226 CB CYS A 16 10.586 -4.232 1.001 1.00 0.00 C ATOM 227 SG CYS A 16 9.965 -5.541 -0.097 1.00 0.00 S ATOM 0 H CYS A 16 8.374 -3.445 0.566 1.00 0.00 H new ATOM 0 HA CYS A 16 9.525 -4.800 2.760 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.760 -3.328 0.418 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.548 -4.536 1.413 1.00 0.00 H new ATOM 232 N LYS A 17 11.359 -3.092 3.619 1.00 0.00 N ATOM 233 CA LYS A 17 11.980 -2.271 4.671 1.00 0.00 C ATOM 234 C LYS A 17 12.206 -0.844 4.249 1.00 0.00 C ATOM 235 O LYS A 17 11.742 0.091 4.892 1.00 0.00 O ATOM 236 CB LYS A 17 13.316 -2.867 5.066 1.00 0.00 C ATOM 237 CG LYS A 17 13.262 -4.297 5.531 1.00 0.00 C ATOM 238 CD LYS A 17 12.473 -4.460 6.820 1.00 0.00 C ATOM 239 CE LYS A 17 12.494 -5.903 7.310 1.00 0.00 C ATOM 240 NZ LYS A 17 13.856 -6.345 7.695 1.00 0.00 N ATOM 0 H LYS A 17 11.916 -3.908 3.366 1.00 0.00 H new ATOM 0 HA LYS A 17 11.284 -2.268 5.510 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.992 -2.803 4.213 1.00 0.00 H new ATOM 0 HB3 LYS A 17 13.748 -2.258 5.861 1.00 0.00 H new ATOM 0 HG2 LYS A 17 12.811 -4.912 4.752 1.00 0.00 H new ATOM 0 HG3 LYS A 17 14.277 -4.666 5.681 1.00 0.00 H new ATOM 0 HD2 LYS A 17 12.890 -3.808 7.588 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.442 -4.144 6.659 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.826 -6.004 8.165 1.00 0.00 H new ATOM 0 HE3 LYS A 17 12.110 -6.556 6.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 13.796 -7.248 8.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 14.435 -6.469 6.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 14.293 -5.628 8.308 1.00 0.00 H new ATOM 254 N HIS A 18 12.906 -0.692 3.167 1.00 0.00 N ATOM 255 CA HIS A 18 13.286 0.630 2.649 1.00 0.00 C ATOM 256 C HIS A 18 12.118 1.396 2.029 1.00 0.00 C ATOM 257 O HIS A 18 12.289 2.520 1.566 1.00 0.00 O ATOM 258 CB HIS A 18 14.427 0.525 1.627 1.00 0.00 C ATOM 259 CG HIS A 18 15.734 0.069 2.197 1.00 0.00 C ATOM 260 ND1 HIS A 18 16.394 -1.068 1.803 1.00 0.00 N ATOM 261 CD2 HIS A 18 16.528 0.655 3.118 1.00 0.00 C ATOM 262 CE1 HIS A 18 17.541 -1.136 2.478 1.00 0.00 C ATOM 263 NE2 HIS A 18 17.672 -0.110 3.294 1.00 0.00 N ATOM 0 H HIS A 18 13.242 -1.471 2.600 1.00 0.00 H new ATOM 0 HA HIS A 18 13.624 1.194 3.518 1.00 0.00 H new ATOM 0 HB2 HIS A 18 14.129 -0.166 0.839 1.00 0.00 H new ATOM 0 HB3 HIS A 18 14.570 1.499 1.160 1.00 0.00 H new ATOM 0 HD2 HIS A 18 16.307 1.576 3.637 1.00 0.00 H new ATOM 0 HE1 HIS A 18 18.267 -1.928 2.370 1.00 0.00 H new ATOM 0 HE2 HIS A 18 18.451 0.082 3.923 1.00 0.00 H new ATOM 271 N LEU A 19 10.944 0.830 2.051 1.00 0.00 N ATOM 272 CA LEU A 19 9.820 1.450 1.404 1.00 0.00 C ATOM 273 C LEU A 19 8.666 1.647 2.348 1.00 0.00 C ATOM 274 O LEU A 19 8.629 1.091 3.458 1.00 0.00 O ATOM 275 CB LEU A 19 9.353 0.638 0.190 1.00 0.00 C ATOM 276 CG LEU A 19 10.343 0.488 -0.962 1.00 0.00 C ATOM 277 CD1 LEU A 19 11.224 -0.736 -0.800 1.00 0.00 C ATOM 278 CD2 LEU A 19 9.625 0.471 -2.276 1.00 0.00 C ATOM 0 H LEU A 19 10.740 -0.058 2.509 1.00 0.00 H new ATOM 0 HA LEU A 19 10.162 2.428 1.067 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.079 -0.359 0.534 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.446 1.101 -0.200 1.00 0.00 H new ATOM 0 HG LEU A 19 11.002 1.356 -0.943 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.913 -0.803 -1.642 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.791 -0.656 0.127 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.602 -1.630 -0.768 1.00 0.00 H new ATOM 0 HD21 LEU A 19 10.348 0.363 -3.084 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.928 -0.367 -2.299 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.076 1.404 -2.403 1.00 0.00 H new ATOM 290 N GLY A 20 7.736 2.431 1.902 1.00 0.00 N ATOM 291 CA GLY A 20 6.554 2.720 2.632 1.00 0.00 C ATOM 292 C GLY A 20 5.382 2.637 1.709 1.00 0.00 C ATOM 293 O GLY A 20 5.556 2.691 0.482 1.00 0.00 O ATOM 0 H GLY A 20 7.784 2.897 0.996 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.437 2.014 3.454 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.617 3.715 3.073 1.00 0.00 H new ATOM 297 N CYS A 21 4.223 2.514 2.250 1.00 0.00 N ATOM 298 CA CYS A 21 3.039 2.355 1.449 1.00 0.00 C ATOM 299 C CYS A 21 2.453 3.705 1.077 1.00 0.00 C ATOM 300 O CYS A 21 2.144 4.509 1.937 1.00 0.00 O ATOM 301 CB CYS A 21 2.010 1.527 2.216 1.00 0.00 C ATOM 302 SG CYS A 21 0.413 1.326 1.369 1.00 0.00 S ATOM 0 H CYS A 21 4.057 2.519 3.256 1.00 0.00 H new ATOM 0 HA CYS A 21 3.307 1.837 0.528 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.430 0.540 2.410 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.836 1.995 3.185 1.00 0.00 H new ATOM 307 N LYS A 22 2.315 3.979 -0.179 1.00 0.00 N ATOM 308 CA LYS A 22 1.681 5.197 -0.565 1.00 0.00 C ATOM 309 C LYS A 22 0.226 5.028 -0.565 1.00 0.00 C ATOM 310 O LYS A 22 -0.332 4.300 -1.396 1.00 0.00 O ATOM 311 CB LYS A 22 2.154 5.731 -1.894 1.00 0.00 C ATOM 312 CG LYS A 22 3.511 6.331 -1.827 1.00 0.00 C ATOM 313 CD LYS A 22 3.531 7.600 -0.995 1.00 0.00 C ATOM 314 CE LYS A 22 4.909 8.238 -1.011 1.00 0.00 C ATOM 315 NZ LYS A 22 4.922 9.564 -0.369 1.00 0.00 N ATOM 0 H LYS A 22 2.628 3.385 -0.947 1.00 0.00 H new ATOM 0 HA LYS A 22 1.967 5.944 0.176 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.156 4.922 -2.625 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.448 6.481 -2.250 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.207 5.608 -1.402 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.859 6.553 -2.836 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.795 8.305 -1.382 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.244 7.371 0.031 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.615 7.583 -0.500 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.250 8.333 -2.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.884 9.958 -0.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.269 10.199 -0.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.623 9.472 0.623 1.00 0.00 H new ATOM 329 N ARG A 23 -0.386 5.745 0.332 1.00 0.00 N ATOM 330 CA ARG A 23 -1.807 5.726 0.549 1.00 0.00 C ATOM 331 C ARG A 23 -2.525 6.310 -0.644 1.00 0.00 C ATOM 332 O ARG A 23 -3.659 5.956 -0.943 1.00 0.00 O ATOM 333 CB ARG A 23 -2.194 6.526 1.808 1.00 0.00 C ATOM 334 CG ARG A 23 -1.778 5.957 3.176 1.00 0.00 C ATOM 335 CD ARG A 23 -0.282 5.973 3.460 1.00 0.00 C ATOM 336 NE ARG A 23 -0.006 5.646 4.881 1.00 0.00 N ATOM 337 CZ ARG A 23 0.999 4.873 5.337 1.00 0.00 C ATOM 338 NH1 ARG A 23 1.793 4.269 4.506 1.00 0.00 N ATOM 339 NH2 ARG A 23 1.206 4.722 6.637 1.00 0.00 N ATOM 0 H ARG A 23 0.107 6.383 0.956 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.103 4.686 0.689 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.765 7.524 1.716 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.278 6.644 1.810 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.285 6.524 3.956 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.134 4.929 3.247 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.222 5.255 2.813 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.126 6.956 3.224 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.636 6.044 5.578 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.658 4.378 3.501 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.552 3.685 4.858 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.600 5.194 7.308 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.971 4.133 6.967 1.00 0.00 H new ATOM 353 N LYS A 24 -1.823 7.129 -1.367 1.00 0.00 N ATOM 354 CA LYS A 24 -2.422 7.851 -2.472 1.00 0.00 C ATOM 355 C LYS A 24 -2.351 7.015 -3.716 1.00 0.00 C ATOM 356 O LYS A 24 -3.188 7.111 -4.614 1.00 0.00 O ATOM 357 CB LYS A 24 -1.682 9.181 -2.712 1.00 0.00 C ATOM 358 CG LYS A 24 -2.185 9.938 -3.934 1.00 0.00 C ATOM 359 CD LYS A 24 -1.359 11.162 -4.248 1.00 0.00 C ATOM 360 CE LYS A 24 -1.827 11.803 -5.550 1.00 0.00 C ATOM 361 NZ LYS A 24 -1.691 10.878 -6.708 1.00 0.00 N ATOM 0 H LYS A 24 -0.832 7.321 -1.219 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.462 8.063 -2.226 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.791 9.814 -1.831 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.617 8.980 -2.830 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.179 9.271 -4.796 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.220 10.237 -3.769 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.439 11.881 -3.433 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.307 10.887 -4.329 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.869 12.108 -5.450 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.247 12.707 -5.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.401 11.416 -7.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.973 10.157 -6.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.604 10.414 -6.891 1.00 0.00 H new ATOM 375 N MET A 25 -1.386 6.158 -3.744 1.00 0.00 N ATOM 376 CA MET A 25 -1.085 5.459 -4.946 1.00 0.00 C ATOM 377 C MET A 25 -1.449 3.990 -4.827 1.00 0.00 C ATOM 378 O MET A 25 -1.537 3.278 -5.828 1.00 0.00 O ATOM 379 CB MET A 25 0.400 5.632 -5.256 1.00 0.00 C ATOM 380 CG MET A 25 0.916 7.079 -5.209 1.00 0.00 C ATOM 381 SD MET A 25 0.025 8.225 -6.293 1.00 0.00 S ATOM 382 CE MET A 25 0.371 7.527 -7.900 1.00 0.00 C ATOM 0 H MET A 25 -0.793 5.925 -2.948 1.00 0.00 H new ATOM 0 HA MET A 25 -1.677 5.871 -5.763 1.00 0.00 H new ATOM 0 HB2 MET A 25 0.974 5.036 -4.547 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.597 5.225 -6.248 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.850 7.442 -4.183 1.00 0.00 H new ATOM 0 HG3 MET A 25 1.971 7.085 -5.482 1.00 0.00 H new ATOM 0 HE1 MET A 25 -0.157 8.096 -8.665 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.443 7.569 -8.092 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.038 6.489 -7.925 1.00 0.00 H new ATOM 392 N LYS A 26 -1.657 3.554 -3.584 1.00 0.00 N ATOM 393 CA LYS A 26 -1.966 2.166 -3.223 1.00 0.00 C ATOM 394 C LYS A 26 -0.832 1.266 -3.599 1.00 0.00 C ATOM 395 O LYS A 26 -1.010 0.077 -3.904 1.00 0.00 O ATOM 396 CB LYS A 26 -3.289 1.686 -3.808 1.00 0.00 C ATOM 397 CG LYS A 26 -4.490 2.493 -3.333 1.00 0.00 C ATOM 398 CD LYS A 26 -4.528 2.543 -1.816 1.00 0.00 C ATOM 399 CE LYS A 26 -5.796 3.210 -1.276 1.00 0.00 C ATOM 400 NZ LYS A 26 -5.933 4.627 -1.687 1.00 0.00 N ATOM 0 H LYS A 26 -1.614 4.174 -2.775 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.090 2.130 -2.141 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.235 1.735 -4.896 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.436 0.639 -3.543 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.438 3.505 -3.735 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.409 2.046 -3.712 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.460 1.529 -1.422 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.655 3.085 -1.453 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.667 2.653 -1.622 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.793 3.153 -0.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.690 5.077 -1.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.036 5.126 -1.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.169 4.674 -2.699 1.00 0.00 H new ATOM 414 N TYR A 27 0.335 1.817 -3.498 1.00 0.00 N ATOM 415 CA TYR A 27 1.538 1.084 -3.825 1.00 0.00 C ATOM 416 C TYR A 27 2.702 1.573 -3.040 1.00 0.00 C ATOM 417 O TYR A 27 2.688 2.681 -2.520 1.00 0.00 O ATOM 418 CB TYR A 27 1.879 1.009 -5.346 1.00 0.00 C ATOM 419 CG TYR A 27 2.199 2.304 -6.083 1.00 0.00 C ATOM 420 CD1 TYR A 27 3.315 3.064 -5.758 1.00 0.00 C ATOM 421 CD2 TYR A 27 1.412 2.730 -7.141 1.00 0.00 C ATOM 422 CE1 TYR A 27 3.632 4.202 -6.449 1.00 0.00 C ATOM 423 CE2 TYR A 27 1.719 3.876 -7.840 1.00 0.00 C ATOM 424 CZ TYR A 27 2.831 4.609 -7.489 1.00 0.00 C ATOM 425 OH TYR A 27 3.146 5.749 -8.185 1.00 0.00 O ATOM 0 H TYR A 27 0.492 2.777 -3.191 1.00 0.00 H new ATOM 0 HA TYR A 27 1.317 0.056 -3.537 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.733 0.342 -5.462 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.036 0.539 -5.852 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.947 2.750 -4.941 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.543 2.153 -7.422 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.506 4.776 -6.179 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.092 4.198 -8.658 1.00 0.00 H new ATOM 0 HH TYR A 27 2.638 5.772 -9.023 1.00 0.00 H new ATOM 435 N CYS A 28 3.693 0.769 -2.977 1.00 0.00 N ATOM 436 CA CYS A 28 4.866 1.055 -2.227 1.00 0.00 C ATOM 437 C CYS A 28 5.791 2.006 -2.970 1.00 0.00 C ATOM 438 O CYS A 28 6.023 1.865 -4.187 1.00 0.00 O ATOM 439 CB CYS A 28 5.574 -0.242 -1.909 1.00 0.00 C ATOM 440 SG CYS A 28 4.500 -1.449 -1.079 1.00 0.00 S ATOM 0 H CYS A 28 3.717 -0.131 -3.456 1.00 0.00 H new ATOM 0 HA CYS A 28 4.577 1.553 -1.302 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.956 -0.678 -2.832 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.436 -0.034 -1.275 1.00 0.00 H new ATOM 445 N ALA A 29 6.286 2.970 -2.246 1.00 0.00 N ATOM 446 CA ALA A 29 7.241 3.931 -2.728 1.00 0.00 C ATOM 447 C ALA A 29 8.352 3.968 -1.713 1.00 0.00 C ATOM 448 O ALA A 29 8.257 3.273 -0.719 1.00 0.00 O ATOM 449 CB ALA A 29 6.598 5.290 -2.886 1.00 0.00 C ATOM 0 H ALA A 29 6.027 3.114 -1.270 1.00 0.00 H new ATOM 0 HA ALA A 29 7.623 3.654 -3.711 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.338 6.002 -3.252 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.776 5.223 -3.598 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.216 5.626 -1.922 1.00 0.00 H new ATOM 455 N TRP A 30 9.362 4.791 -1.896 1.00 0.00 N ATOM 456 CA TRP A 30 10.516 4.778 -0.983 1.00 0.00 C ATOM 457 C TRP A 30 10.224 5.359 0.404 1.00 0.00 C ATOM 458 O TRP A 30 11.101 5.384 1.279 1.00 0.00 O ATOM 459 CB TRP A 30 11.734 5.440 -1.599 1.00 0.00 C ATOM 460 CG TRP A 30 12.259 4.711 -2.779 1.00 0.00 C ATOM 461 CD1 TRP A 30 12.197 5.086 -4.068 1.00 0.00 C ATOM 462 CD2 TRP A 30 12.906 3.461 -2.754 1.00 0.00 C ATOM 463 NE1 TRP A 30 12.797 4.138 -4.858 1.00 0.00 N ATOM 464 CE2 TRP A 30 13.242 3.125 -4.064 1.00 0.00 C ATOM 465 CE3 TRP A 30 13.233 2.612 -1.738 1.00 0.00 C ATOM 466 CZ2 TRP A 30 13.908 1.942 -4.382 1.00 0.00 C ATOM 467 CZ3 TRP A 30 13.891 1.434 -2.028 1.00 0.00 C ATOM 468 CH2 TRP A 30 14.226 1.109 -3.347 1.00 0.00 C ATOM 0 H TRP A 30 9.421 5.473 -2.652 1.00 0.00 H new ATOM 0 HA TRP A 30 10.736 3.722 -0.828 1.00 0.00 H new ATOM 0 HB2 TRP A 30 11.477 6.458 -1.893 1.00 0.00 H new ATOM 0 HB3 TRP A 30 12.519 5.514 -0.847 1.00 0.00 H new ATOM 0 HD1 TRP A 30 11.743 5.997 -4.428 1.00 0.00 H new ATOM 0 HE1 TRP A 30 12.894 4.184 -5.872 1.00 0.00 H new ATOM 0 HE3 TRP A 30 12.980 2.859 -0.718 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 14.161 1.695 -5.402 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 14.150 0.756 -1.228 1.00 0.00 H new ATOM 0 HH2 TRP A 30 14.745 0.184 -3.550 1.00 0.00 H new ATOM 479 N ASP A 31 9.001 5.781 0.604 1.00 0.00 N ATOM 480 CA ASP A 31 8.531 6.338 1.818 1.00 0.00 C ATOM 481 C ASP A 31 7.014 6.352 1.685 1.00 0.00 C ATOM 482 O ASP A 31 6.489 5.915 0.650 1.00 0.00 O ATOM 483 CB ASP A 31 9.145 7.739 2.031 1.00 0.00 C ATOM 484 CG ASP A 31 8.815 8.404 3.375 1.00 0.00 C ATOM 485 OD1 ASP A 31 9.648 8.373 4.302 1.00 0.00 O ATOM 486 OD2 ASP A 31 7.713 8.972 3.514 1.00 0.00 O ATOM 0 H ASP A 31 8.283 5.737 -0.119 1.00 0.00 H new ATOM 0 HA ASP A 31 8.822 5.767 2.699 1.00 0.00 H new ATOM 0 HB2 ASP A 31 10.228 7.660 1.940 1.00 0.00 H new ATOM 0 HB3 ASP A 31 8.804 8.393 1.228 1.00 0.00 H new