USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 280 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc=-0.00623 X(o=-0.0062,f=0) USER MOD Single : A 24 THR OG1 : rot -130:sc= -0.379 USER MOD Single : A 26 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000494) USER MOD Single : A 27 ASN : amide:sc= -4.99! K(o=-5!,f=-2.9) USER MOD Single : A 32 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.136) USER MOD ----------------------------------------------------------------- ATOM 90 N VAL A 7 2.180 -7.199 -4.195 1.00 0.00 N ATOM 91 CA VAL A 7 1.607 -5.965 -3.572 1.00 0.00 C ATOM 92 C VAL A 7 2.367 -5.581 -2.301 1.00 0.00 C ATOM 93 O VAL A 7 3.028 -4.558 -2.253 1.00 0.00 O ATOM 94 CB VAL A 7 0.141 -6.261 -3.201 1.00 0.00 C ATOM 95 CG1 VAL A 7 -0.515 -4.988 -2.668 1.00 0.00 C ATOM 96 CG2 VAL A 7 -0.610 -6.725 -4.452 1.00 0.00 C ATOM 0 HA VAL A 7 1.684 -5.139 -4.279 1.00 0.00 H new ATOM 0 HB VAL A 7 0.107 -7.038 -2.438 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.552 -5.196 -2.405 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.022 -4.645 -1.784 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.483 -4.214 -3.435 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.648 -6.936 -4.196 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.575 -5.941 -5.209 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.142 -7.628 -4.843 1.00 0.00 H new ATOM 106 N ARG A 8 2.266 -6.407 -1.297 1.00 0.00 N ATOM 107 CA ARG A 8 2.976 -6.100 -0.029 1.00 0.00 C ATOM 108 C ARG A 8 4.489 -6.017 -0.244 1.00 0.00 C ATOM 109 O ARG A 8 5.154 -5.181 0.336 1.00 0.00 O ATOM 110 CB ARG A 8 2.678 -7.222 0.986 1.00 0.00 C ATOM 111 CG ARG A 8 3.529 -7.002 2.258 1.00 0.00 C ATOM 112 CD ARG A 8 2.896 -7.750 3.448 1.00 0.00 C ATOM 113 NE ARG A 8 1.877 -6.863 4.085 1.00 0.00 N ATOM 114 CZ ARG A 8 2.259 -5.944 4.933 1.00 0.00 C ATOM 115 NH1 ARG A 8 2.721 -4.814 4.475 1.00 0.00 N ATOM 116 NH2 ARG A 8 2.171 -6.193 6.212 1.00 0.00 N ATOM 0 H ARG A 8 1.727 -7.273 -1.301 1.00 0.00 H new ATOM 0 HA ARG A 8 2.628 -5.135 0.339 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.618 -7.226 1.240 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.904 -8.194 0.547 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.546 -7.359 2.092 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.597 -5.937 2.481 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.431 -8.676 3.108 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.663 -8.025 4.172 1.00 0.00 H new ATOM 0 HE ARG A 8 0.888 -6.974 3.860 1.00 0.00 H new ATOM 0 HH11 ARG A 8 2.780 -4.658 3.469 1.00 0.00 H new ATOM 0 HH12 ARG A 8 3.023 -4.087 5.123 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.810 -7.091 6.533 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.464 -5.489 6.890 1.00 0.00 H new ATOM 130 N LYS A 9 5.012 -6.884 -1.071 1.00 0.00 N ATOM 131 CA LYS A 9 6.470 -6.857 -1.323 1.00 0.00 C ATOM 132 C LYS A 9 6.918 -5.478 -1.765 1.00 0.00 C ATOM 133 O LYS A 9 7.943 -4.991 -1.338 1.00 0.00 O ATOM 134 CB LYS A 9 6.781 -7.876 -2.425 1.00 0.00 C ATOM 135 CG LYS A 9 6.511 -9.304 -1.885 1.00 0.00 C ATOM 136 CD LYS A 9 6.146 -10.231 -3.049 1.00 0.00 C ATOM 137 CE LYS A 9 7.333 -10.325 -4.020 1.00 0.00 C ATOM 138 NZ LYS A 9 7.228 -11.552 -4.862 1.00 0.00 N ATOM 0 H LYS A 9 4.492 -7.602 -1.576 1.00 0.00 H new ATOM 0 HA LYS A 9 7.002 -7.105 -0.405 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.163 -7.682 -3.302 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.820 -7.783 -2.741 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.393 -9.682 -1.369 1.00 0.00 H new ATOM 0 HG3 LYS A 9 5.701 -9.281 -1.156 1.00 0.00 H new ATOM 0 HD2 LYS A 9 5.891 -11.222 -2.673 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.266 -9.851 -3.569 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.359 -9.441 -4.658 1.00 0.00 H new ATOM 0 HE3 LYS A 9 8.268 -10.341 -3.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.039 -11.598 -5.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 7.226 -12.393 -4.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.346 -11.521 -5.412 1.00 0.00 H new ATOM 152 N TYR A 10 6.152 -4.871 -2.619 1.00 0.00 N ATOM 153 CA TYR A 10 6.538 -3.531 -3.082 1.00 0.00 C ATOM 154 C TYR A 10 6.682 -2.606 -1.875 1.00 0.00 C ATOM 155 O TYR A 10 7.670 -1.916 -1.725 1.00 0.00 O ATOM 156 CB TYR A 10 5.421 -3.014 -4.019 1.00 0.00 C ATOM 157 CG TYR A 10 5.480 -1.490 -4.103 1.00 0.00 C ATOM 158 CD1 TYR A 10 6.260 -0.867 -5.045 1.00 0.00 C ATOM 159 CD2 TYR A 10 4.773 -0.730 -3.205 1.00 0.00 C ATOM 160 CE1 TYR A 10 6.332 0.510 -5.090 1.00 0.00 C ATOM 161 CE2 TYR A 10 4.842 0.640 -3.241 1.00 0.00 C ATOM 162 CZ TYR A 10 5.623 1.277 -4.185 1.00 0.00 C ATOM 163 OH TYR A 10 5.698 2.656 -4.223 1.00 0.00 O ATOM 0 H TYR A 10 5.287 -5.244 -3.009 1.00 0.00 H new ATOM 0 HA TYR A 10 7.488 -3.561 -3.615 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.538 -3.447 -5.013 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.446 -3.329 -3.647 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.820 -1.458 -5.755 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.156 -1.215 -2.463 1.00 0.00 H new ATOM 0 HE1 TYR A 10 6.946 0.991 -5.837 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.282 1.224 -2.526 1.00 0.00 H new ATOM 0 HH TYR A 10 5.135 3.034 -3.515 1.00 0.00 H new ATOM 173 N ALA A 11 5.691 -2.618 -1.050 1.00 0.00 N ATOM 174 CA ALA A 11 5.723 -1.765 0.153 1.00 0.00 C ATOM 175 C ALA A 11 7.039 -1.906 0.889 1.00 0.00 C ATOM 176 O ALA A 11 7.613 -0.937 1.347 1.00 0.00 O ATOM 177 CB ALA A 11 4.598 -2.222 1.084 1.00 0.00 C ATOM 0 H ALA A 11 4.851 -3.187 -1.157 1.00 0.00 H new ATOM 0 HA ALA A 11 5.603 -0.724 -0.146 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.598 -1.607 1.984 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.640 -2.119 0.575 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.754 -3.266 1.358 1.00 0.00 H new ATOM 183 N ARG A 12 7.490 -3.113 0.991 1.00 0.00 N ATOM 184 CA ARG A 12 8.771 -3.353 1.692 1.00 0.00 C ATOM 185 C ARG A 12 9.930 -2.681 0.968 1.00 0.00 C ATOM 186 O ARG A 12 10.761 -2.037 1.582 1.00 0.00 O ATOM 187 CB ARG A 12 9.036 -4.867 1.738 1.00 0.00 C ATOM 188 CG ARG A 12 7.996 -5.539 2.636 1.00 0.00 C ATOM 189 CD ARG A 12 8.243 -7.048 2.644 1.00 0.00 C ATOM 190 NE ARG A 12 7.059 -7.734 3.225 1.00 0.00 N ATOM 191 CZ ARG A 12 7.049 -9.035 3.309 1.00 0.00 C ATOM 192 NH1 ARG A 12 7.941 -9.626 4.059 1.00 0.00 N ATOM 193 NH2 ARG A 12 6.155 -9.706 2.638 1.00 0.00 N ATOM 0 H ARG A 12 7.030 -3.945 0.621 1.00 0.00 H new ATOM 0 HA ARG A 12 8.697 -2.936 2.697 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.989 -5.286 0.733 1.00 0.00 H new ATOM 0 HB3 ARG A 12 10.039 -5.060 2.118 1.00 0.00 H new ATOM 0 HG2 ARG A 12 8.061 -5.142 3.649 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.991 -5.324 2.273 1.00 0.00 H new ATOM 0 HD2 ARG A 12 8.423 -7.404 1.630 1.00 0.00 H new ATOM 0 HD3 ARG A 12 9.135 -7.280 3.227 1.00 0.00 H new ATOM 0 HE ARG A 12 6.261 -7.191 3.555 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.630 -9.070 4.566 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.949 -10.643 4.137 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.476 -9.213 2.058 1.00 0.00 H new ATOM 0 HH22 ARG A 12 6.134 -10.724 2.693 1.00 0.00 H new ATOM 207 N GLU A 13 9.970 -2.840 -0.325 1.00 0.00 N ATOM 208 CA GLU A 13 11.068 -2.214 -1.103 1.00 0.00 C ATOM 209 C GLU A 13 11.203 -0.736 -0.762 1.00 0.00 C ATOM 210 O GLU A 13 12.260 -0.280 -0.371 1.00 0.00 O ATOM 211 CB GLU A 13 10.742 -2.352 -2.597 1.00 0.00 C ATOM 212 CG GLU A 13 10.810 -3.827 -2.997 1.00 0.00 C ATOM 213 CD GLU A 13 10.544 -3.958 -4.497 1.00 0.00 C ATOM 214 OE1 GLU A 13 10.843 -2.994 -5.186 1.00 0.00 O ATOM 215 OE2 GLU A 13 10.056 -5.010 -4.871 1.00 0.00 O ATOM 0 H GLU A 13 9.294 -3.373 -0.872 1.00 0.00 H new ATOM 0 HA GLU A 13 12.006 -2.713 -0.859 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.748 -1.953 -2.802 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.448 -1.770 -3.190 1.00 0.00 H new ATOM 0 HG2 GLU A 13 11.790 -4.237 -2.753 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.075 -4.402 -2.434 1.00 0.00 H new ATOM 222 N LYS A 14 10.129 -0.009 -0.921 1.00 0.00 N ATOM 223 CA LYS A 14 10.178 1.447 -0.611 1.00 0.00 C ATOM 224 C LYS A 14 10.059 1.694 0.892 1.00 0.00 C ATOM 225 O LYS A 14 10.471 2.721 1.388 1.00 0.00 O ATOM 226 CB LYS A 14 8.993 2.135 -1.325 1.00 0.00 C ATOM 227 CG LYS A 14 8.811 1.527 -2.722 1.00 0.00 C ATOM 228 CD LYS A 14 10.134 1.616 -3.491 1.00 0.00 C ATOM 229 CE LYS A 14 9.874 1.324 -4.972 1.00 0.00 C ATOM 230 NZ LYS A 14 11.156 1.283 -5.726 1.00 0.00 N ATOM 0 H LYS A 14 9.228 -0.357 -1.249 1.00 0.00 H new ATOM 0 HA LYS A 14 11.132 1.850 -0.952 1.00 0.00 H new ATOM 0 HB2 LYS A 14 8.081 2.010 -0.741 1.00 0.00 H new ATOM 0 HB3 LYS A 14 9.176 3.207 -1.405 1.00 0.00 H new ATOM 0 HG2 LYS A 14 8.494 0.487 -2.640 1.00 0.00 H new ATOM 0 HG3 LYS A 14 8.027 2.057 -3.262 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.571 2.608 -3.374 1.00 0.00 H new ATOM 0 HD3 LYS A 14 10.852 0.902 -3.087 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.353 0.372 -5.075 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.223 2.091 -5.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.963 1.084 -6.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 11.638 2.201 -5.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.765 0.535 -5.336 1.00 0.00 H new ATOM 244 N GLY A 15 9.495 0.741 1.589 1.00 0.00 N ATOM 245 CA GLY A 15 9.340 0.901 3.069 1.00 0.00 C ATOM 246 C GLY A 15 8.082 1.715 3.392 1.00 0.00 C ATOM 247 O GLY A 15 8.156 2.900 3.652 1.00 0.00 O ATOM 0 H GLY A 15 9.138 -0.133 1.204 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.278 -0.079 3.542 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.218 1.399 3.481 1.00 0.00 H new ATOM 251 N VAL A 16 6.946 1.059 3.369 1.00 0.00 N ATOM 252 CA VAL A 16 5.667 1.770 3.671 1.00 0.00 C ATOM 253 C VAL A 16 4.680 0.824 4.358 1.00 0.00 C ATOM 254 O VAL A 16 4.507 -0.306 3.942 1.00 0.00 O ATOM 255 CB VAL A 16 5.060 2.257 2.325 1.00 0.00 C ATOM 256 CG1 VAL A 16 3.586 2.652 2.513 1.00 0.00 C ATOM 257 CG2 VAL A 16 5.832 3.486 1.833 1.00 0.00 C ATOM 0 H VAL A 16 6.851 0.066 3.155 1.00 0.00 H new ATOM 0 HA VAL A 16 5.860 2.611 4.337 1.00 0.00 H new ATOM 0 HB VAL A 16 5.130 1.446 1.600 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.176 2.991 1.562 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.020 1.790 2.866 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.515 3.456 3.245 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.408 3.829 0.889 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.759 4.282 2.574 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.879 3.223 1.685 1.00 0.00 H new ATOM 267 N ASP A 17 4.045 1.306 5.394 1.00 0.00 N ATOM 268 CA ASP A 17 3.067 0.453 6.115 1.00 0.00 C ATOM 269 C ASP A 17 1.752 0.394 5.348 1.00 0.00 C ATOM 270 O ASP A 17 0.970 1.322 5.378 1.00 0.00 O ATOM 271 CB ASP A 17 2.812 1.068 7.499 1.00 0.00 C ATOM 272 CG ASP A 17 2.036 0.070 8.363 1.00 0.00 C ATOM 273 OD1 ASP A 17 1.341 -0.736 7.765 1.00 0.00 O ATOM 274 OD2 ASP A 17 2.180 0.171 9.569 1.00 0.00 O ATOM 0 H ASP A 17 4.163 2.248 5.767 1.00 0.00 H new ATOM 0 HA ASP A 17 3.466 -0.557 6.210 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.758 1.321 7.977 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.248 1.995 7.399 1.00 0.00 H new ATOM 279 N ILE A 18 1.537 -0.699 4.675 1.00 0.00 N ATOM 280 CA ILE A 18 0.286 -0.859 3.891 1.00 0.00 C ATOM 281 C ILE A 18 -0.940 -0.408 4.686 1.00 0.00 C ATOM 282 O ILE A 18 -1.816 0.258 4.169 1.00 0.00 O ATOM 283 CB ILE A 18 0.157 -2.358 3.519 1.00 0.00 C ATOM 284 CG1 ILE A 18 -0.777 -2.522 2.319 1.00 0.00 C ATOM 285 CG2 ILE A 18 -0.421 -3.165 4.713 1.00 0.00 C ATOM 286 CD1 ILE A 18 -0.728 -3.977 1.820 1.00 0.00 C ATOM 0 H ILE A 18 2.178 -1.492 4.635 1.00 0.00 H new ATOM 0 HA ILE A 18 0.333 -0.235 2.998 1.00 0.00 H new ATOM 0 HB ILE A 18 1.150 -2.733 3.271 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.796 -2.258 2.600 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.481 -1.843 1.520 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.505 -4.216 4.435 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.243 -3.069 5.572 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.407 -2.778 4.971 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.394 -4.091 0.965 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.291 -4.225 1.522 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -1.045 -4.647 2.619 1.00 0.00 H new ATOM 298 N ARG A 19 -0.966 -0.784 5.922 1.00 0.00 N ATOM 299 CA ARG A 19 -2.116 -0.403 6.788 1.00 0.00 C ATOM 300 C ARG A 19 -2.389 1.110 6.762 1.00 0.00 C ATOM 301 O ARG A 19 -3.493 1.533 6.489 1.00 0.00 O ATOM 302 CB ARG A 19 -1.783 -0.816 8.238 1.00 0.00 C ATOM 303 CG ARG A 19 -3.061 -0.737 9.112 1.00 0.00 C ATOM 304 CD ARG A 19 -3.850 -2.054 9.010 1.00 0.00 C ATOM 305 NE ARG A 19 -2.974 -3.181 9.443 1.00 0.00 N ATOM 306 CZ ARG A 19 -3.384 -4.408 9.283 1.00 0.00 C ATOM 307 NH1 ARG A 19 -4.663 -4.659 9.336 1.00 0.00 N ATOM 308 NH2 ARG A 19 -2.498 -5.345 9.076 1.00 0.00 N ATOM 0 H ARG A 19 -0.243 -1.340 6.378 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.006 -0.909 6.414 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -1.382 -1.829 8.254 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -1.012 -0.161 8.645 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.790 -0.545 10.150 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.684 0.096 8.786 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.741 -2.008 9.636 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.188 -2.212 7.986 1.00 0.00 H new ATOM 0 HE ARG A 19 -2.062 -2.993 9.860 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.325 -3.901 9.501 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.001 -5.613 9.213 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.506 -5.110 9.042 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.798 -6.311 8.948 1.00 0.00 H new ATOM 322 N LEU A 20 -1.382 1.890 7.047 1.00 0.00 N ATOM 323 CA LEU A 20 -1.576 3.368 7.043 1.00 0.00 C ATOM 324 C LEU A 20 -2.122 3.870 5.711 1.00 0.00 C ATOM 325 O LEU A 20 -2.779 4.891 5.657 1.00 0.00 O ATOM 326 CB LEU A 20 -0.211 4.044 7.272 1.00 0.00 C ATOM 327 CG LEU A 20 0.336 3.695 8.670 1.00 0.00 C ATOM 328 CD1 LEU A 20 1.699 4.389 8.840 1.00 0.00 C ATOM 329 CD2 LEU A 20 -0.635 4.199 9.766 1.00 0.00 C ATOM 0 H LEU A 20 -0.441 1.572 7.280 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.292 3.611 7.828 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.495 3.720 6.507 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.313 5.125 7.174 1.00 0.00 H new ATOM 0 HG LEU A 20 0.440 2.614 8.766 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.106 4.156 9.824 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.386 4.036 8.070 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.572 5.468 8.746 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.237 3.946 10.749 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.744 5.281 9.686 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.608 3.725 9.636 1.00 0.00 H new ATOM 341 N VAL A 21 -1.847 3.153 4.667 1.00 0.00 N ATOM 342 CA VAL A 21 -2.351 3.592 3.339 1.00 0.00 C ATOM 343 C VAL A 21 -3.874 3.642 3.301 1.00 0.00 C ATOM 344 O VAL A 21 -4.546 2.819 3.883 1.00 0.00 O ATOM 345 CB VAL A 21 -1.854 2.604 2.275 1.00 0.00 C ATOM 346 CG1 VAL A 21 -2.097 3.203 0.888 1.00 0.00 C ATOM 347 CG2 VAL A 21 -0.352 2.380 2.457 1.00 0.00 C ATOM 0 H VAL A 21 -1.302 2.291 4.670 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.978 4.598 3.145 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.386 1.658 2.375 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.747 2.508 0.125 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.163 3.385 0.752 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.554 4.144 0.798 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.005 1.679 1.703 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.173 3.329 2.348 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.163 1.973 3.450 1.00 0.00 H new ATOM 357 N GLN A 22 -4.389 4.635 2.598 1.00 0.00 N ATOM 358 CA GLN A 22 -5.865 4.794 2.482 1.00 0.00 C ATOM 359 C GLN A 22 -6.267 5.037 1.029 1.00 0.00 C ATOM 360 O GLN A 22 -6.684 6.123 0.671 1.00 0.00 O ATOM 361 CB GLN A 22 -6.259 6.024 3.309 1.00 0.00 C ATOM 362 CG GLN A 22 -7.781 6.095 3.426 1.00 0.00 C ATOM 363 CD GLN A 22 -8.175 7.386 4.144 1.00 0.00 C ATOM 364 OE1 GLN A 22 -8.947 8.180 3.641 1.00 0.00 O ATOM 365 NE2 GLN A 22 -7.674 7.636 5.323 1.00 0.00 N ATOM 0 H GLN A 22 -3.840 5.338 2.103 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.363 3.891 2.835 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.810 5.967 4.301 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -5.877 6.930 2.837 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -8.235 6.064 2.435 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.155 5.231 3.976 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -7.026 6.976 5.752 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.931 8.492 5.815 1.00 0.00 H new ATOM 374 N GLY A 23 -6.136 4.021 0.207 1.00 0.00 N ATOM 375 CA GLY A 23 -6.514 4.184 -1.240 1.00 0.00 C ATOM 376 C GLY A 23 -7.938 3.690 -1.477 1.00 0.00 C ATOM 377 O GLY A 23 -8.887 4.252 -0.970 1.00 0.00 O ATOM 0 H GLY A 23 -5.789 3.098 0.468 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.433 5.232 -1.528 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.820 3.627 -1.869 1.00 0.00 H new ATOM 381 N THR A 24 -8.059 2.641 -2.245 1.00 0.00 N ATOM 382 CA THR A 24 -9.402 2.098 -2.526 1.00 0.00 C ATOM 383 C THR A 24 -9.922 1.325 -1.321 1.00 0.00 C ATOM 384 O THR A 24 -11.055 1.483 -0.917 1.00 0.00 O ATOM 385 CB THR A 24 -9.275 1.154 -3.724 1.00 0.00 C ATOM 386 OG1 THR A 24 -7.973 0.613 -3.635 1.00 0.00 O ATOM 387 CG2 THR A 24 -9.274 1.945 -5.041 1.00 0.00 C ATOM 0 H THR A 24 -7.284 2.144 -2.685 1.00 0.00 H new ATOM 0 HA THR A 24 -10.100 2.908 -2.739 1.00 0.00 H new ATOM 0 HB THR A 24 -10.088 0.428 -3.713 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.522 0.702 -4.501 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.183 1.255 -5.880 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.206 2.504 -5.130 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.433 2.638 -5.048 1.00 0.00 H new ATOM 395 N GLY A 25 -9.075 0.495 -0.771 1.00 0.00 N ATOM 396 CA GLY A 25 -9.489 -0.307 0.414 1.00 0.00 C ATOM 397 C GLY A 25 -8.262 -0.662 1.255 1.00 0.00 C ATOM 398 O GLY A 25 -7.438 -1.448 0.846 1.00 0.00 O ATOM 0 H GLY A 25 -8.119 0.339 -1.091 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.202 0.257 1.015 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.995 -1.217 0.090 1.00 0.00 H new ATOM 402 N LYS A 26 -8.166 -0.061 2.410 1.00 0.00 N ATOM 403 CA LYS A 26 -7.005 -0.348 3.285 1.00 0.00 C ATOM 404 C LYS A 26 -7.176 -1.692 3.990 1.00 0.00 C ATOM 405 O LYS A 26 -7.219 -1.758 5.205 1.00 0.00 O ATOM 406 CB LYS A 26 -6.918 0.757 4.352 1.00 0.00 C ATOM 407 CG LYS A 26 -8.301 0.955 5.008 1.00 0.00 C ATOM 408 CD LYS A 26 -8.125 1.636 6.372 1.00 0.00 C ATOM 409 CE LYS A 26 -9.501 1.968 6.965 1.00 0.00 C ATOM 410 NZ LYS A 26 -10.049 3.210 6.348 1.00 0.00 N ATOM 0 H LYS A 26 -8.839 0.611 2.779 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.101 -0.382 2.677 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.181 0.488 5.109 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.583 1.689 3.898 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.937 1.563 4.365 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.799 -0.007 5.131 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.575 0.981 7.048 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.536 2.547 6.261 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.187 1.138 6.796 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.417 2.097 8.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.973 3.430 6.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.394 4.000 6.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.164 3.068 5.324 1.00 0.00 H new ATOM 424 N ASN A 27 -7.268 -2.742 3.221 1.00 0.00 N ATOM 425 CA ASN A 27 -7.434 -4.086 3.839 1.00 0.00 C ATOM 426 C ASN A 27 -6.965 -5.186 2.895 1.00 0.00 C ATOM 427 O ASN A 27 -6.231 -4.939 1.962 1.00 0.00 O ATOM 428 CB ASN A 27 -8.928 -4.294 4.141 1.00 0.00 C ATOM 429 CG ASN A 27 -9.734 -4.163 2.848 1.00 0.00 C ATOM 430 OD1 ASN A 27 -10.364 -5.101 2.405 1.00 0.00 O ATOM 431 ND2 ASN A 27 -9.745 -3.023 2.218 1.00 0.00 N ATOM 0 H ASN A 27 -7.236 -2.728 2.202 1.00 0.00 H new ATOM 0 HA ASN A 27 -6.835 -4.136 4.749 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.087 -5.278 4.583 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -9.268 -3.559 4.870 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -10.281 -2.922 1.356 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -9.217 -2.232 2.586 1.00 0.00 H new ATOM 438 N GLY A 28 -7.391 -6.381 3.156 1.00 0.00 N ATOM 439 CA GLY A 28 -6.980 -7.514 2.286 1.00 0.00 C ATOM 440 C GLY A 28 -7.251 -7.189 0.815 1.00 0.00 C ATOM 441 O GLY A 28 -6.842 -7.923 -0.064 1.00 0.00 O ATOM 0 H GLY A 28 -8.005 -6.626 3.932 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -5.920 -7.723 2.429 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -7.524 -8.415 2.571 1.00 0.00 H new ATOM 445 N ARG A 29 -7.948 -6.094 0.576 1.00 0.00 N ATOM 446 CA ARG A 29 -8.269 -5.695 -0.841 1.00 0.00 C ATOM 447 C ARG A 29 -7.531 -4.422 -1.247 1.00 0.00 C ATOM 448 O ARG A 29 -8.086 -3.564 -1.905 1.00 0.00 O ATOM 449 CB ARG A 29 -9.785 -5.440 -0.938 1.00 0.00 C ATOM 450 CG ARG A 29 -10.545 -6.641 -0.349 1.00 0.00 C ATOM 451 CD ARG A 29 -10.102 -7.928 -1.054 1.00 0.00 C ATOM 452 NE ARG A 29 -11.162 -8.968 -0.869 1.00 0.00 N ATOM 453 CZ ARG A 29 -12.159 -9.040 -1.718 1.00 0.00 C ATOM 454 NH1 ARG A 29 -12.427 -8.003 -2.461 1.00 0.00 N ATOM 455 NH2 ARG A 29 -12.842 -10.147 -1.789 1.00 0.00 N ATOM 0 H ARG A 29 -8.306 -5.465 1.295 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.955 -6.497 -1.509 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -10.047 -4.530 -0.398 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -10.073 -5.288 -1.978 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -10.352 -6.716 0.721 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -11.619 -6.499 -0.471 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.939 -7.740 -2.115 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.155 -8.277 -0.643 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.109 -9.619 -0.085 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -11.865 -7.156 -2.376 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -13.198 -8.039 -3.128 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -12.597 -10.936 -1.191 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -13.621 -10.224 -2.442 1.00 0.00 H new ATOM 469 N VAL A 30 -6.290 -4.323 -0.851 1.00 0.00 N ATOM 470 CA VAL A 30 -5.494 -3.112 -1.206 1.00 0.00 C ATOM 471 C VAL A 30 -4.966 -3.244 -2.637 1.00 0.00 C ATOM 472 O VAL A 30 -4.851 -4.338 -3.155 1.00 0.00 O ATOM 473 CB VAL A 30 -4.299 -3.001 -0.199 1.00 0.00 C ATOM 474 CG1 VAL A 30 -3.127 -2.225 -0.820 1.00 0.00 C ATOM 475 CG2 VAL A 30 -4.770 -2.244 1.044 1.00 0.00 C ATOM 0 H VAL A 30 -5.795 -5.024 -0.300 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.115 -2.218 -1.148 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.965 -4.007 0.055 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.310 -2.162 -0.101 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.782 -2.742 -1.716 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.456 -1.220 -1.085 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.946 -2.160 1.753 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -5.105 -1.247 0.758 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.595 -2.784 1.508 1.00 0.00 H new ATOM 485 N LEU A 31 -4.644 -2.116 -3.255 1.00 0.00 N ATOM 486 CA LEU A 31 -4.115 -2.161 -4.668 1.00 0.00 C ATOM 487 C LEU A 31 -2.655 -1.708 -4.720 1.00 0.00 C ATOM 488 O LEU A 31 -2.099 -1.274 -3.729 1.00 0.00 O ATOM 489 CB LEU A 31 -4.970 -1.183 -5.534 1.00 0.00 C ATOM 490 CG LEU A 31 -6.139 -1.931 -6.184 1.00 0.00 C ATOM 491 CD1 LEU A 31 -7.149 -2.345 -5.106 1.00 0.00 C ATOM 492 CD2 LEU A 31 -6.822 -1.003 -7.187 1.00 0.00 C ATOM 0 H LEU A 31 -4.724 -1.184 -2.848 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.176 -3.183 -5.041 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.349 -0.372 -4.912 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.347 -0.729 -6.304 1.00 0.00 H new ATOM 0 HG LEU A 31 -5.769 -2.822 -6.691 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -7.979 -2.877 -5.570 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.661 -2.997 -4.381 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.525 -1.456 -4.599 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.656 -1.525 -7.656 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.193 -0.118 -6.670 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.105 -0.703 -7.952 1.00 0.00 H new ATOM 504 N LYS A 32 -2.055 -1.836 -5.878 1.00 0.00 N ATOM 505 CA LYS A 32 -0.642 -1.416 -6.007 1.00 0.00 C ATOM 506 C LYS A 32 -0.580 0.098 -6.079 1.00 0.00 C ATOM 507 O LYS A 32 0.259 0.720 -5.459 1.00 0.00 O ATOM 508 CB LYS A 32 -0.058 -2.008 -7.298 1.00 0.00 C ATOM 509 CG LYS A 32 1.471 -1.914 -7.229 1.00 0.00 C ATOM 510 CD LYS A 32 2.067 -2.288 -8.587 1.00 0.00 C ATOM 511 CE LYS A 32 3.594 -2.307 -8.471 1.00 0.00 C ATOM 512 NZ LYS A 32 4.052 -3.511 -7.718 1.00 0.00 N ATOM 0 H LYS A 32 -2.483 -2.209 -6.725 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.070 -1.768 -5.149 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.369 -3.046 -7.413 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.432 -1.466 -8.166 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.772 -0.903 -6.954 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.852 -2.581 -6.456 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.701 -3.265 -8.903 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.756 -1.570 -9.346 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.039 -2.303 -9.466 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.936 -1.404 -7.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.076 -3.635 -7.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.847 -3.387 -6.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.553 -4.352 -8.072 1.00 0.00 H new ATOM 526 N GLU A 33 -1.481 0.666 -6.845 1.00 0.00 N ATOM 527 CA GLU A 33 -1.490 2.141 -6.969 1.00 0.00 C ATOM 528 C GLU A 33 -1.873 2.731 -5.631 1.00 0.00 C ATOM 529 O GLU A 33 -1.779 3.924 -5.411 1.00 0.00 O ATOM 530 CB GLU A 33 -2.544 2.540 -8.014 1.00 0.00 C ATOM 531 CG GLU A 33 -3.834 1.757 -7.749 1.00 0.00 C ATOM 532 CD GLU A 33 -4.982 2.391 -8.541 1.00 0.00 C ATOM 533 OE1 GLU A 33 -5.018 3.608 -8.563 1.00 0.00 O ATOM 534 OE2 GLU A 33 -5.760 1.618 -9.075 1.00 0.00 O ATOM 0 H GLU A 33 -2.197 0.173 -7.379 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.509 2.505 -7.273 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.737 3.612 -7.963 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.176 2.330 -9.018 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -3.707 0.715 -8.042 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -4.065 1.763 -6.684 1.00 0.00 H new ATOM 541 N ASP A 34 -2.302 1.864 -4.755 1.00 0.00 N ATOM 542 CA ASP A 34 -2.707 2.298 -3.412 1.00 0.00 C ATOM 543 C ASP A 34 -1.486 2.823 -2.653 1.00 0.00 C ATOM 544 O ASP A 34 -1.458 3.961 -2.211 1.00 0.00 O ATOM 545 CB ASP A 34 -3.269 1.040 -2.701 1.00 0.00 C ATOM 546 CG ASP A 34 -4.359 1.416 -1.708 1.00 0.00 C ATOM 547 OD1 ASP A 34 -4.110 2.336 -0.948 1.00 0.00 O ATOM 548 OD2 ASP A 34 -5.385 0.745 -1.762 1.00 0.00 O ATOM 0 H ASP A 34 -2.386 0.862 -4.927 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.449 3.095 -3.454 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.670 0.348 -3.442 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.463 0.520 -2.182 1.00 0.00 H new ATOM 553 N ILE A 35 -0.499 1.979 -2.530 1.00 0.00 N ATOM 554 CA ILE A 35 0.722 2.382 -1.819 1.00 0.00 C ATOM 555 C ILE A 35 1.529 3.372 -2.654 1.00 0.00 C ATOM 556 O ILE A 35 2.181 4.249 -2.129 1.00 0.00 O ATOM 557 CB ILE A 35 1.559 1.125 -1.569 1.00 0.00 C ATOM 558 CG1 ILE A 35 0.643 0.006 -1.074 1.00 0.00 C ATOM 559 CG2 ILE A 35 2.603 1.447 -0.485 1.00 0.00 C ATOM 560 CD1 ILE A 35 1.470 -1.147 -0.491 1.00 0.00 C ATOM 0 H ILE A 35 -0.496 1.027 -2.896 1.00 0.00 H new ATOM 0 HA ILE A 35 0.457 2.866 -0.879 1.00 0.00 H new ATOM 0 HB ILE A 35 2.055 0.809 -2.486 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.037 0.393 -0.315 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.028 -0.359 -1.897 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.211 0.563 -0.291 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.243 2.260 -0.827 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.095 1.746 0.432 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.802 -1.935 -0.143 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.132 -1.546 -1.260 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.065 -0.781 0.346 1.00 0.00 H new ATOM 572 N ASP A 36 1.477 3.209 -3.949 1.00 0.00 N ATOM 573 CA ASP A 36 2.236 4.141 -4.819 1.00 0.00 C ATOM 574 C ASP A 36 1.942 5.579 -4.429 1.00 0.00 C ATOM 575 O ASP A 36 2.825 6.412 -4.377 1.00 0.00 O ATOM 576 CB ASP A 36 1.784 3.927 -6.271 1.00 0.00 C ATOM 577 CG ASP A 36 2.695 4.720 -7.210 1.00 0.00 C ATOM 578 OD1 ASP A 36 3.831 4.927 -6.816 1.00 0.00 O ATOM 579 OD2 ASP A 36 2.200 5.080 -8.267 1.00 0.00 O ATOM 0 H ASP A 36 0.950 2.482 -4.432 1.00 0.00 H new ATOM 0 HA ASP A 36 3.303 3.949 -4.710 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.819 2.867 -6.522 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.750 4.249 -6.393 1.00 0.00 H new ATOM 584 N ALA A 37 0.694 5.841 -4.152 1.00 0.00 N ATOM 585 CA ALA A 37 0.303 7.213 -3.761 1.00 0.00 C ATOM 586 C ALA A 37 0.803 7.530 -2.354 1.00 0.00 C ATOM 587 O ALA A 37 1.169 8.651 -2.064 1.00 0.00 O ATOM 588 CB ALA A 37 -1.231 7.300 -3.771 1.00 0.00 C ATOM 0 H ALA A 37 -0.066 5.162 -4.181 1.00 0.00 H new ATOM 0 HA ALA A 37 0.740 7.926 -4.460 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.540 8.305 -3.485 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.602 7.077 -4.772 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.641 6.579 -3.063 1.00 0.00 H new ATOM 594 N PHE A 38 0.806 6.533 -1.500 1.00 0.00 N ATOM 595 CA PHE A 38 1.279 6.764 -0.111 1.00 0.00 C ATOM 596 C PHE A 38 2.546 7.600 -0.083 1.00 0.00 C ATOM 597 O PHE A 38 2.538 8.744 0.330 1.00 0.00 O ATOM 598 CB PHE A 38 1.607 5.419 0.522 1.00 0.00 C ATOM 599 CG PHE A 38 1.939 5.649 1.983 1.00 0.00 C ATOM 600 CD1 PHE A 38 0.930 5.805 2.893 1.00 0.00 C ATOM 601 CD2 PHE A 38 3.258 5.683 2.414 1.00 0.00 C ATOM 602 CE1 PHE A 38 1.212 5.981 4.228 1.00 0.00 C ATOM 603 CE2 PHE A 38 3.546 5.861 3.750 1.00 0.00 C ATOM 604 CZ PHE A 38 2.522 6.012 4.657 1.00 0.00 C ATOM 0 H PHE A 38 0.503 5.581 -1.708 1.00 0.00 H new ATOM 0 HA PHE A 38 0.491 7.290 0.428 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.761 4.738 0.427 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.449 4.954 0.010 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.097 5.790 2.561 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.061 5.570 1.700 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.408 6.095 4.940 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.573 5.882 4.084 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.744 6.155 5.704 1.00 0.00 H new ATOM 614 N LEU A 39 3.618 7.003 -0.526 1.00 0.00 N ATOM 615 CA LEU A 39 4.901 7.726 -0.538 1.00 0.00 C ATOM 616 C LEU A 39 4.884 8.839 -1.580 1.00 0.00 C ATOM 617 O LEU A 39 5.099 9.991 -1.261 1.00 0.00 O ATOM 618 CB LEU A 39 6.006 6.708 -0.881 1.00 0.00 C ATOM 619 CG LEU A 39 7.368 7.224 -0.377 1.00 0.00 C ATOM 620 CD1 LEU A 39 8.412 6.115 -0.554 1.00 0.00 C ATOM 621 CD2 LEU A 39 7.798 8.464 -1.190 1.00 0.00 C ATOM 0 H LEU A 39 3.652 6.046 -0.878 1.00 0.00 H new ATOM 0 HA LEU A 39 5.080 8.183 0.435 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.780 5.745 -0.424 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.044 6.548 -1.959 1.00 0.00 H new ATOM 0 HG LEU A 39 7.286 7.500 0.674 1.00 0.00 H new ATOM 0 HD11 LEU A 39 9.381 6.468 -0.201 1.00 0.00 H new ATOM 0 HD12 LEU A 39 8.113 5.239 0.021 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.485 5.849 -1.609 1.00 0.00 H new ATOM 0 HD21 LEU A 39 8.761 8.821 -0.826 1.00 0.00 H new ATOM 0 HD22 LEU A 39 7.884 8.197 -2.243 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.052 9.251 -1.075 1.00 0.00 H new