USER MOD reduce.3.24.130724 H: found=0, std=0, add=452, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 453 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 14 LYS NZ :NH3+ -131:sc= -1.44 (180deg=-4.24!) USER MOD Single : A 15 THR OG1 : rot 151:sc= 1.2 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc= -0.0427 X(o=-0.043,f=0) USER MOD Single : A 28 THR OG1 : rot -101:sc= -1.04 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0638 USER MOD Single : A 43 GLN : amide:sc= -0.107 X(o=-0.11,f=-0.32) USER MOD Single : A 49 HIS : no HE2:sc= -1.89 K(o=-1.9,f=-5.1!) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0571) USER MOD Single : A 63 SER OG : rot -21:sc= 0.389! USER MOD Single : A 66 HIS : no HE2:sc= -3.1! X(o=-3.1!,f=-3.2) USER MOD ----------------------------------------------------------------- ATOM 118 N ARG A 11 2.700 -6.935 2.469 1.00 0.00 N ATOM 119 CA ARG A 11 1.250 -6.884 2.331 1.00 0.00 C ATOM 120 C ARG A 11 0.850 -6.166 1.047 1.00 0.00 C ATOM 121 O ARG A 11 1.400 -5.115 0.715 1.00 0.00 O ATOM 122 CB ARG A 11 0.627 -6.180 3.538 1.00 0.00 C ATOM 123 CG ARG A 11 0.244 -7.125 4.665 1.00 0.00 C ATOM 124 CD ARG A 11 -0.956 -6.608 5.443 1.00 0.00 C ATOM 125 NE ARG A 11 -1.260 -7.447 6.600 1.00 0.00 N ATOM 126 CZ ARG A 11 -1.828 -8.644 6.510 1.00 0.00 C ATOM 127 NH1 ARG A 11 -2.149 -9.142 5.324 1.00 0.00 N ATOM 128 NH2 ARG A 11 -2.074 -9.347 7.609 1.00 0.00 N ATOM 0 HA ARG A 11 0.878 -7.908 2.284 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.331 -5.440 3.919 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.261 -5.638 3.213 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.016 -8.109 4.255 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.091 -7.249 5.340 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.761 -5.588 5.776 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.825 -6.568 4.786 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.023 -7.094 7.527 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.960 -8.605 4.477 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.585 -10.062 5.258 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.827 -8.968 8.523 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.510 -10.266 7.539 1.00 0.00 H new ATOM 142 N ARG A 12 -0.110 -6.739 0.327 1.00 0.00 N ATOM 143 CA ARG A 12 -0.581 -6.154 -0.921 1.00 0.00 C ATOM 144 C ARG A 12 -1.981 -5.569 -0.753 1.00 0.00 C ATOM 145 O ARG A 12 -2.924 -6.279 -0.405 1.00 0.00 O ATOM 146 CB ARG A 12 -0.587 -7.206 -2.032 1.00 0.00 C ATOM 147 CG ARG A 12 0.731 -7.305 -2.783 1.00 0.00 C ATOM 148 CD ARG A 12 0.553 -7.985 -4.132 1.00 0.00 C ATOM 149 NE ARG A 12 -0.474 -7.336 -4.941 1.00 0.00 N ATOM 150 CZ ARG A 12 -1.044 -7.904 -5.998 1.00 0.00 C ATOM 151 NH1 ARG A 12 -0.688 -9.126 -6.372 1.00 0.00 N ATOM 152 NH2 ARG A 12 -1.972 -7.250 -6.685 1.00 0.00 N ATOM 0 H ARG A 12 -0.576 -7.608 0.588 1.00 0.00 H new ATOM 0 HA ARG A 12 0.101 -5.349 -1.196 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.823 -8.178 -1.599 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.382 -6.971 -2.740 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.144 -6.307 -2.929 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.451 -7.863 -2.185 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.500 -7.974 -4.671 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.286 -9.031 -3.978 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.770 -6.395 -4.681 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.025 -9.632 -5.847 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.128 -9.559 -7.184 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.248 -6.310 -6.402 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.409 -7.687 -7.496 1.00 0.00 H new ATOM 166 N VAL A 13 -2.108 -4.270 -1.004 1.00 0.00 N ATOM 167 CA VAL A 13 -3.391 -3.589 -0.880 1.00 0.00 C ATOM 168 C VAL A 13 -3.703 -2.774 -2.131 1.00 0.00 C ATOM 169 O VAL A 13 -2.802 -2.402 -2.884 1.00 0.00 O ATOM 170 CB VAL A 13 -3.417 -2.658 0.346 1.00 0.00 C ATOM 171 CG1 VAL A 13 -3.259 -3.459 1.629 1.00 0.00 C ATOM 172 CG2 VAL A 13 -2.333 -1.597 0.232 1.00 0.00 C ATOM 0 H VAL A 13 -1.338 -3.668 -1.295 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.149 -4.362 -0.755 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.383 -2.155 0.378 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.280 -2.784 2.484 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -4.075 -4.176 1.713 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.308 -3.992 1.610 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.366 -0.948 1.107 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.357 -2.079 0.174 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.498 -1.003 -0.667 1.00 0.00 H new ATOM 182 N LYS A 14 -4.985 -2.500 -2.347 1.00 0.00 N ATOM 183 CA LYS A 14 -5.418 -1.726 -3.505 1.00 0.00 C ATOM 184 C LYS A 14 -6.172 -0.474 -3.071 1.00 0.00 C ATOM 185 O LYS A 14 -6.939 -0.499 -2.109 1.00 0.00 O ATOM 186 CB LYS A 14 -6.306 -2.582 -4.411 1.00 0.00 C ATOM 187 CG LYS A 14 -7.154 -1.769 -5.374 1.00 0.00 C ATOM 188 CD LYS A 14 -8.205 -2.629 -6.056 1.00 0.00 C ATOM 189 CE LYS A 14 -7.679 -3.229 -7.351 1.00 0.00 C ATOM 190 NZ LYS A 14 -7.941 -2.344 -8.519 1.00 0.00 N ATOM 0 H LYS A 14 -5.743 -2.803 -1.735 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.531 -1.420 -4.060 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.677 -3.265 -4.982 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.961 -3.194 -3.791 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.642 -0.957 -4.834 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.513 -1.311 -6.127 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.515 -3.428 -5.383 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.089 -2.027 -6.265 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.607 -3.404 -7.261 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.147 -4.199 -7.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.367 -2.900 -9.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.593 -1.584 -8.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.046 -1.929 -8.848 1.00 0.00 H new ATOM 204 N THR A 15 -5.949 0.623 -3.790 1.00 0.00 N ATOM 205 CA THR A 15 -6.608 1.885 -3.480 1.00 0.00 C ATOM 206 C THR A 15 -8.045 1.896 -3.989 1.00 0.00 C ATOM 207 O THR A 15 -8.299 2.208 -5.153 1.00 0.00 O ATOM 208 CB THR A 15 -5.850 3.080 -4.092 1.00 0.00 C ATOM 209 OG1 THR A 15 -5.663 2.873 -5.496 1.00 0.00 O ATOM 210 CG2 THR A 15 -4.500 3.266 -3.417 1.00 0.00 C ATOM 0 H THR A 15 -5.317 0.662 -4.590 1.00 0.00 H new ATOM 0 HA THR A 15 -6.610 1.981 -2.394 1.00 0.00 H new ATOM 0 HB THR A 15 -6.444 3.980 -3.934 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.621 3.740 -5.952 1.00 0.00 H new ATOM 0 HG21 THR A 15 -3.983 4.115 -3.865 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.648 3.451 -2.353 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.900 2.365 -3.548 1.00 0.00 H new ATOM 218 N ILE A 16 -8.981 1.554 -3.111 1.00 0.00 N ATOM 219 CA ILE A 16 -10.393 1.526 -3.472 1.00 0.00 C ATOM 220 C ILE A 16 -10.925 2.933 -3.719 1.00 0.00 C ATOM 221 O ILE A 16 -12.043 3.110 -4.205 1.00 0.00 O ATOM 222 CB ILE A 16 -11.242 0.854 -2.376 1.00 0.00 C ATOM 223 CG1 ILE A 16 -10.782 1.314 -0.991 1.00 0.00 C ATOM 224 CG2 ILE A 16 -11.154 -0.660 -2.493 1.00 0.00 C ATOM 225 CD1 ILE A 16 -11.791 1.040 0.102 1.00 0.00 C ATOM 0 H ILE A 16 -8.787 1.292 -2.144 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.472 0.943 -4.390 1.00 0.00 H new ATOM 0 HB ILE A 16 -12.283 1.150 -2.510 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -9.845 0.814 -0.743 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -10.574 2.383 -1.023 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -11.759 -1.121 -1.712 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -11.524 -0.972 -3.470 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -10.116 -0.974 -2.381 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -11.399 1.392 1.056 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -12.721 1.562 -0.122 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -11.981 -0.032 0.161 1.00 0.00 H new ATOM 237 N TYR A 17 -10.117 3.933 -3.383 1.00 0.00 N ATOM 238 CA TYR A 17 -10.507 5.325 -3.568 1.00 0.00 C ATOM 239 C TYR A 17 -9.342 6.150 -4.110 1.00 0.00 C ATOM 240 O TYR A 17 -8.177 5.820 -3.887 1.00 0.00 O ATOM 241 CB TYR A 17 -10.995 5.921 -2.245 1.00 0.00 C ATOM 242 CG TYR A 17 -12.257 5.275 -1.720 1.00 0.00 C ATOM 243 CD1 TYR A 17 -13.367 5.108 -2.539 1.00 0.00 C ATOM 244 CD2 TYR A 17 -12.339 4.833 -0.406 1.00 0.00 C ATOM 245 CE1 TYR A 17 -14.523 4.520 -2.063 1.00 0.00 C ATOM 246 CE2 TYR A 17 -13.491 4.243 0.079 1.00 0.00 C ATOM 247 CZ TYR A 17 -14.580 4.088 -0.755 1.00 0.00 C ATOM 248 OH TYR A 17 -15.729 3.502 -0.276 1.00 0.00 O ATOM 0 H TYR A 17 -9.188 3.805 -2.981 1.00 0.00 H new ATOM 0 HA TYR A 17 -11.319 5.354 -4.294 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -10.207 5.820 -1.498 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -11.172 6.988 -2.380 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.325 5.443 -3.565 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -11.488 4.952 0.248 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -15.378 4.399 -2.712 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -13.539 3.905 1.104 1.00 0.00 H new ATOM 0 HH TYR A 17 -15.603 3.254 0.664 1.00 0.00 H new ATOM 258 N ASP A 18 -9.668 7.222 -4.823 1.00 0.00 N ATOM 259 CA ASP A 18 -8.650 8.096 -5.397 1.00 0.00 C ATOM 260 C ASP A 18 -8.120 9.072 -4.352 1.00 0.00 C ATOM 261 O ASP A 18 -8.892 9.695 -3.623 1.00 0.00 O ATOM 262 CB ASP A 18 -9.222 8.865 -6.588 1.00 0.00 C ATOM 263 CG ASP A 18 -10.441 9.685 -6.217 1.00 0.00 C ATOM 264 OD1 ASP A 18 -10.291 10.660 -5.451 1.00 0.00 O ATOM 265 OD2 ASP A 18 -11.547 9.354 -6.693 1.00 0.00 O ATOM 0 H ASP A 18 -10.628 7.507 -5.018 1.00 0.00 H new ATOM 0 HA ASP A 18 -7.823 7.474 -5.739 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -8.454 9.524 -6.994 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -9.488 8.162 -7.377 1.00 0.00 H new ATOM 270 N CYS A 19 -6.799 9.199 -4.285 1.00 0.00 N ATOM 271 CA CYS A 19 -6.165 10.099 -3.327 1.00 0.00 C ATOM 272 C CYS A 19 -5.008 10.852 -3.974 1.00 0.00 C ATOM 273 O CYS A 19 -3.960 10.273 -4.259 1.00 0.00 O ATOM 274 CB CYS A 19 -5.665 9.314 -2.114 1.00 0.00 C ATOM 275 SG CYS A 19 -5.501 10.305 -0.611 1.00 0.00 S ATOM 0 H CYS A 19 -6.147 8.691 -4.882 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.909 10.825 -2.999 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.351 8.490 -1.920 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.697 8.873 -2.353 1.00 0.00 H new ATOM 0 HG CYS A 19 -5.075 9.553 0.360 1.00 0.00 H new ATOM 281 N GLN A 20 -5.206 12.146 -4.203 1.00 0.00 N ATOM 282 CA GLN A 20 -4.179 12.979 -4.818 1.00 0.00 C ATOM 283 C GLN A 20 -3.394 13.747 -3.759 1.00 0.00 C ATOM 284 O GLN A 20 -3.570 14.954 -3.597 1.00 0.00 O ATOM 285 CB GLN A 20 -4.812 13.957 -5.810 1.00 0.00 C ATOM 286 CG GLN A 20 -5.478 13.276 -6.994 1.00 0.00 C ATOM 287 CD GLN A 20 -5.689 14.215 -8.165 1.00 0.00 C ATOM 288 OE1 GLN A 20 -6.616 15.027 -8.165 1.00 0.00 O ATOM 289 NE2 GLN A 20 -4.829 14.111 -9.171 1.00 0.00 N ATOM 0 H GLN A 20 -6.068 12.640 -3.972 1.00 0.00 H new ATOM 0 HA GLN A 20 -3.489 12.326 -5.352 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.551 14.564 -5.287 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.044 14.637 -6.178 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.866 12.433 -7.315 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.440 12.870 -6.681 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -4.076 13.424 -9.129 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.921 14.718 -9.986 1.00 0.00 H new ATOM 298 N ALA A 21 -2.529 13.038 -3.042 1.00 0.00 N ATOM 299 CA ALA A 21 -1.716 13.653 -2.000 1.00 0.00 C ATOM 300 C ALA A 21 -1.181 15.008 -2.450 1.00 0.00 C ATOM 301 O ALA A 21 -0.658 15.144 -3.555 1.00 0.00 O ATOM 302 CB ALA A 21 -0.568 12.732 -1.614 1.00 0.00 C ATOM 0 H ALA A 21 -2.373 12.037 -3.163 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.348 13.813 -1.127 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.031 13.204 -0.835 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.968 11.788 -1.243 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.056 12.543 -2.487 1.00 0.00 H new ATOM 308 N ASP A 22 -1.318 16.009 -1.586 1.00 0.00 N ATOM 309 CA ASP A 22 -0.848 17.354 -1.895 1.00 0.00 C ATOM 310 C ASP A 22 0.594 17.545 -1.438 1.00 0.00 C ATOM 311 O ASP A 22 1.406 18.142 -2.143 1.00 0.00 O ATOM 312 CB ASP A 22 -1.749 18.398 -1.229 1.00 0.00 C ATOM 313 CG ASP A 22 -1.503 19.796 -1.758 1.00 0.00 C ATOM 314 OD1 ASP A 22 -0.327 20.140 -2.002 1.00 0.00 O ATOM 315 OD2 ASP A 22 -2.486 20.548 -1.927 1.00 0.00 O ATOM 0 H ASP A 22 -1.750 15.914 -0.667 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.888 17.486 -2.976 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.793 18.130 -1.392 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.581 18.385 -0.152 1.00 0.00 H new ATOM 320 N ASN A 23 0.907 17.032 -0.251 1.00 0.00 N ATOM 321 CA ASN A 23 2.251 17.147 0.301 1.00 0.00 C ATOM 322 C ASN A 23 3.167 16.068 -0.268 1.00 0.00 C ATOM 323 O ASN A 23 2.702 15.091 -0.856 1.00 0.00 O ATOM 324 CB ASN A 23 2.210 17.043 1.827 1.00 0.00 C ATOM 325 CG ASN A 23 1.341 18.115 2.456 1.00 0.00 C ATOM 326 OD1 ASN A 23 0.419 17.816 3.215 1.00 0.00 O ATOM 327 ND2 ASN A 23 1.633 19.372 2.142 1.00 0.00 N ATOM 0 H ASN A 23 0.247 16.533 0.346 1.00 0.00 H new ATOM 0 HA ASN A 23 2.649 18.122 0.021 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.833 16.060 2.112 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.223 17.123 2.221 1.00 0.00 H new ATOM 0 HD21 ASN A 23 1.084 20.137 2.535 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.407 19.573 1.508 1.00 0.00 H new ATOM 334 N ASP A 24 4.471 16.251 -0.091 1.00 0.00 N ATOM 335 CA ASP A 24 5.453 15.293 -0.584 1.00 0.00 C ATOM 336 C ASP A 24 5.448 14.025 0.263 1.00 0.00 C ATOM 337 O ASP A 24 5.550 12.915 -0.262 1.00 0.00 O ATOM 338 CB ASP A 24 6.850 15.916 -0.586 1.00 0.00 C ATOM 339 CG ASP A 24 7.937 14.899 -0.871 1.00 0.00 C ATOM 340 OD1 ASP A 24 8.095 13.957 -0.064 1.00 0.00 O ATOM 341 OD2 ASP A 24 8.630 15.044 -1.899 1.00 0.00 O ATOM 0 H ASP A 24 4.873 17.055 0.391 1.00 0.00 H new ATOM 0 HA ASP A 24 5.182 15.026 -1.606 1.00 0.00 H new ATOM 0 HB2 ASP A 24 6.891 16.707 -1.335 1.00 0.00 H new ATOM 0 HB3 ASP A 24 7.038 16.383 0.381 1.00 0.00 H new ATOM 346 N ASP A 25 5.331 14.196 1.575 1.00 0.00 N ATOM 347 CA ASP A 25 5.313 13.065 2.495 1.00 0.00 C ATOM 348 C ASP A 25 4.202 12.085 2.131 1.00 0.00 C ATOM 349 O ASP A 25 4.406 10.873 2.130 1.00 0.00 O ATOM 350 CB ASP A 25 5.129 13.553 3.933 1.00 0.00 C ATOM 351 CG ASP A 25 6.429 14.026 4.554 1.00 0.00 C ATOM 352 OD1 ASP A 25 7.166 13.182 5.103 1.00 0.00 O ATOM 353 OD2 ASP A 25 6.707 15.243 4.492 1.00 0.00 O ATOM 0 H ASP A 25 5.247 15.107 2.025 1.00 0.00 H new ATOM 0 HA ASP A 25 6.269 12.548 2.414 1.00 0.00 H new ATOM 0 HB2 ASP A 25 4.405 14.368 3.947 1.00 0.00 H new ATOM 0 HB3 ASP A 25 4.713 12.747 4.537 1.00 0.00 H new ATOM 358 N GLU A 26 3.024 12.622 1.824 1.00 0.00 N ATOM 359 CA GLU A 26 1.881 11.793 1.460 1.00 0.00 C ATOM 360 C GLU A 26 2.076 11.171 0.081 1.00 0.00 C ATOM 361 O GLU A 26 2.625 11.800 -0.824 1.00 0.00 O ATOM 362 CB GLU A 26 0.596 12.623 1.480 1.00 0.00 C ATOM 363 CG GLU A 26 -0.099 12.639 2.832 1.00 0.00 C ATOM 364 CD GLU A 26 -1.099 11.510 2.987 1.00 0.00 C ATOM 365 OE1 GLU A 26 -0.669 10.338 3.041 1.00 0.00 O ATOM 366 OE2 GLU A 26 -2.312 11.797 3.055 1.00 0.00 O ATOM 0 H GLU A 26 2.837 13.625 1.820 1.00 0.00 H new ATOM 0 HA GLU A 26 1.799 10.990 2.192 1.00 0.00 H new ATOM 0 HB2 GLU A 26 0.831 13.647 1.190 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.092 12.229 0.732 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.649 12.568 3.622 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.610 13.593 2.962 1.00 0.00 H new ATOM 373 N LEU A 27 1.624 9.931 -0.071 1.00 0.00 N ATOM 374 CA LEU A 27 1.748 9.222 -1.339 1.00 0.00 C ATOM 375 C LEU A 27 0.558 9.516 -2.247 1.00 0.00 C ATOM 376 O LEU A 27 -0.596 9.371 -1.844 1.00 0.00 O ATOM 377 CB LEU A 27 1.859 7.715 -1.096 1.00 0.00 C ATOM 378 CG LEU A 27 2.047 6.846 -2.339 1.00 0.00 C ATOM 379 CD1 LEU A 27 3.395 7.123 -2.986 1.00 0.00 C ATOM 380 CD2 LEU A 27 1.914 5.373 -1.985 1.00 0.00 C ATOM 0 H LEU A 27 1.168 9.396 0.668 1.00 0.00 H new ATOM 0 HA LEU A 27 2.654 9.571 -1.834 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.697 7.537 -0.423 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.959 7.384 -0.579 1.00 0.00 H new ATOM 0 HG LEU A 27 1.266 7.098 -3.056 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.511 6.495 -3.869 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.450 8.172 -3.277 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.192 6.901 -2.276 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.051 4.769 -2.882 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.672 5.106 -1.249 1.00 0.00 H new ATOM 0 HD23 LEU A 27 0.924 5.187 -1.570 1.00 0.00 H new ATOM 392 N THR A 28 0.847 9.927 -3.478 1.00 0.00 N ATOM 393 CA THR A 28 -0.199 10.241 -4.444 1.00 0.00 C ATOM 394 C THR A 28 -0.543 9.024 -5.296 1.00 0.00 C ATOM 395 O THR A 28 0.305 8.498 -6.017 1.00 0.00 O ATOM 396 CB THR A 28 0.219 11.399 -5.369 1.00 0.00 C ATOM 397 OG1 THR A 28 0.753 12.477 -4.593 1.00 0.00 O ATOM 398 CG2 THR A 28 -0.964 11.893 -6.186 1.00 0.00 C ATOM 0 H THR A 28 1.797 10.050 -3.829 1.00 0.00 H new ATOM 0 HA THR A 28 -1.077 10.542 -3.872 1.00 0.00 H new ATOM 0 HB THR A 28 0.984 11.031 -6.053 1.00 0.00 H new ATOM 0 HG1 THR A 28 0.075 13.178 -4.497 1.00 0.00 H new ATOM 0 HG21 THR A 28 -0.644 12.711 -6.832 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.350 11.077 -6.798 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.748 12.245 -5.515 1.00 0.00 H new ATOM 406 N PHE A 29 -1.793 8.580 -5.207 1.00 0.00 N ATOM 407 CA PHE A 29 -2.249 7.424 -5.971 1.00 0.00 C ATOM 408 C PHE A 29 -3.671 7.636 -6.481 1.00 0.00 C ATOM 409 O PHE A 29 -4.305 8.649 -6.182 1.00 0.00 O ATOM 410 CB PHE A 29 -2.186 6.162 -5.109 1.00 0.00 C ATOM 411 CG PHE A 29 -2.938 6.280 -3.815 1.00 0.00 C ATOM 412 CD1 PHE A 29 -4.323 6.234 -3.795 1.00 0.00 C ATOM 413 CD2 PHE A 29 -2.260 6.438 -2.617 1.00 0.00 C ATOM 414 CE1 PHE A 29 -5.017 6.344 -2.606 1.00 0.00 C ATOM 415 CE2 PHE A 29 -2.949 6.548 -1.424 1.00 0.00 C ATOM 416 CZ PHE A 29 -4.329 6.500 -1.418 1.00 0.00 C ATOM 0 H PHE A 29 -2.507 9.003 -4.614 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.589 7.303 -6.830 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.587 5.323 -5.678 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.143 5.931 -4.894 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -4.866 6.111 -4.720 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.181 6.476 -2.615 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -6.096 6.308 -2.605 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.409 6.671 -0.497 1.00 0.00 H new ATOM 0 HZ PHE A 29 -4.869 6.584 -0.487 1.00 0.00 H new ATOM 426 N ILE A 30 -4.168 6.674 -7.251 1.00 0.00 N ATOM 427 CA ILE A 30 -5.515 6.753 -7.800 1.00 0.00 C ATOM 428 C ILE A 30 -6.245 5.422 -7.661 1.00 0.00 C ATOM 429 O ILE A 30 -5.625 4.384 -7.434 1.00 0.00 O ATOM 430 CB ILE A 30 -5.492 7.161 -9.286 1.00 0.00 C ATOM 431 CG1 ILE A 30 -4.787 6.091 -10.121 1.00 0.00 C ATOM 432 CG2 ILE A 30 -4.807 8.508 -9.455 1.00 0.00 C ATOM 433 CD1 ILE A 30 -5.196 6.094 -11.578 1.00 0.00 C ATOM 0 H ILE A 30 -3.657 5.830 -7.509 1.00 0.00 H new ATOM 0 HA ILE A 30 -6.045 7.515 -7.229 1.00 0.00 H new ATOM 0 HB ILE A 30 -6.520 7.251 -9.638 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -3.709 6.241 -10.054 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -4.999 5.111 -9.695 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -4.799 8.782 -10.510 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -5.348 9.265 -8.888 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -3.782 8.444 -9.089 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -4.657 5.310 -12.109 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.268 5.913 -11.655 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -4.958 7.061 -12.021 1.00 0.00 H new ATOM 445 N GLU A 31 -7.567 5.462 -7.801 1.00 0.00 N ATOM 446 CA GLU A 31 -8.382 4.258 -7.691 1.00 0.00 C ATOM 447 C GLU A 31 -7.868 3.166 -8.625 1.00 0.00 C ATOM 448 O GLU A 31 -7.739 3.375 -9.831 1.00 0.00 O ATOM 449 CB GLU A 31 -9.844 4.573 -8.014 1.00 0.00 C ATOM 450 CG GLU A 31 -10.776 3.384 -7.844 1.00 0.00 C ATOM 451 CD GLU A 31 -11.970 3.442 -8.776 1.00 0.00 C ATOM 452 OE1 GLU A 31 -12.745 4.417 -8.687 1.00 0.00 O ATOM 453 OE2 GLU A 31 -12.129 2.513 -9.596 1.00 0.00 O ATOM 0 H GLU A 31 -8.095 6.314 -7.990 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.314 3.897 -6.665 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -10.183 5.384 -7.370 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -9.911 4.932 -9.041 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.222 2.463 -8.026 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -11.126 3.346 -6.813 1.00 0.00 H new ATOM 460 N GLY A 32 -7.576 1.999 -8.058 1.00 0.00 N ATOM 461 CA GLY A 32 -7.079 0.892 -8.854 1.00 0.00 C ATOM 462 C GLY A 32 -5.564 0.847 -8.902 1.00 0.00 C ATOM 463 O GLY A 32 -4.978 0.593 -9.953 1.00 0.00 O ATOM 0 H GLY A 32 -7.675 1.801 -7.062 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.454 -0.045 -8.442 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.469 0.974 -9.868 1.00 0.00 H new ATOM 467 N GLU A 33 -4.929 1.096 -7.761 1.00 0.00 N ATOM 468 CA GLU A 33 -3.473 1.085 -7.679 1.00 0.00 C ATOM 469 C GLU A 33 -2.997 0.140 -6.579 1.00 0.00 C ATOM 470 O GLU A 33 -3.617 0.040 -5.521 1.00 0.00 O ATOM 471 CB GLU A 33 -2.945 2.497 -7.418 1.00 0.00 C ATOM 472 CG GLU A 33 -3.021 3.410 -8.630 1.00 0.00 C ATOM 473 CD GLU A 33 -2.205 2.896 -9.801 1.00 0.00 C ATOM 474 OE1 GLU A 33 -0.967 2.802 -9.664 1.00 0.00 O ATOM 475 OE2 GLU A 33 -2.803 2.587 -10.852 1.00 0.00 O ATOM 0 H GLU A 33 -5.400 1.308 -6.881 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.083 0.729 -8.633 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.513 2.943 -6.602 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.909 2.433 -7.087 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.062 3.515 -8.936 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.668 4.404 -8.354 1.00 0.00 H new ATOM 482 N VAL A 34 -1.891 -0.551 -6.839 1.00 0.00 N ATOM 483 CA VAL A 34 -1.331 -1.487 -5.871 1.00 0.00 C ATOM 484 C VAL A 34 -0.186 -0.851 -5.090 1.00 0.00 C ATOM 485 O VAL A 34 0.704 -0.230 -5.672 1.00 0.00 O ATOM 486 CB VAL A 34 -0.820 -2.767 -6.560 1.00 0.00 C ATOM 487 CG1 VAL A 34 -0.207 -3.713 -5.541 1.00 0.00 C ATOM 488 CG2 VAL A 34 -1.947 -3.447 -7.322 1.00 0.00 C ATOM 0 H VAL A 34 -1.366 -0.480 -7.711 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.134 -1.749 -5.182 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.045 -2.490 -7.274 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.148 -4.611 -6.046 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.629 -3.221 -5.045 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.958 -3.986 -4.800 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.569 -4.349 -7.803 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.746 -3.712 -6.630 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.335 -2.767 -8.081 1.00 0.00 H new ATOM 498 N ILE A 35 -0.215 -1.012 -3.772 1.00 0.00 N ATOM 499 CA ILE A 35 0.820 -0.455 -2.912 1.00 0.00 C ATOM 500 C ILE A 35 1.459 -1.537 -2.049 1.00 0.00 C ATOM 501 O ILE A 35 0.762 -2.325 -1.407 1.00 0.00 O ATOM 502 CB ILE A 35 0.260 0.651 -1.999 1.00 0.00 C ATOM 503 CG1 ILE A 35 -0.368 1.766 -2.837 1.00 0.00 C ATOM 504 CG2 ILE A 35 1.358 1.209 -1.105 1.00 0.00 C ATOM 505 CD1 ILE A 35 -1.216 2.724 -2.031 1.00 0.00 C ATOM 0 H ILE A 35 -0.945 -1.524 -3.276 1.00 0.00 H new ATOM 0 HA ILE A 35 1.576 -0.024 -3.568 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.514 0.218 -1.364 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.424 2.325 -3.335 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.982 1.320 -3.619 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.945 1.990 -0.466 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.764 0.410 -0.485 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.152 1.628 -1.723 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -1.629 3.488 -2.690 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -2.030 2.177 -1.555 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.601 3.199 -1.266 1.00 0.00 H new ATOM 517 N ILE A 36 2.787 -1.569 -2.034 1.00 0.00 N ATOM 518 CA ILE A 36 3.519 -2.553 -1.246 1.00 0.00 C ATOM 519 C ILE A 36 3.816 -2.026 0.154 1.00 0.00 C ATOM 520 O ILE A 36 4.701 -1.191 0.341 1.00 0.00 O ATOM 521 CB ILE A 36 4.844 -2.945 -1.926 1.00 0.00 C ATOM 522 CG1 ILE A 36 4.579 -3.513 -3.321 1.00 0.00 C ATOM 523 CG2 ILE A 36 5.599 -3.953 -1.072 1.00 0.00 C ATOM 524 CD1 ILE A 36 3.662 -4.716 -3.319 1.00 0.00 C ATOM 0 H ILE A 36 3.378 -0.925 -2.559 1.00 0.00 H new ATOM 0 HA ILE A 36 2.882 -3.435 -1.172 1.00 0.00 H new ATOM 0 HB ILE A 36 5.460 -2.052 -2.030 1.00 0.00 H new ATOM 0 HG12 ILE A 36 4.141 -2.734 -3.945 1.00 0.00 H new ATOM 0 HG13 ILE A 36 5.529 -3.791 -3.778 1.00 0.00 H new ATOM 0 HG21 ILE A 36 6.533 -4.221 -1.566 1.00 0.00 H new ATOM 0 HG22 ILE A 36 5.816 -3.515 -0.098 1.00 0.00 H new ATOM 0 HG23 ILE A 36 4.989 -4.847 -0.940 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.518 -5.066 -4.341 1.00 0.00 H new ATOM 0 HD12 ILE A 36 4.107 -5.512 -2.722 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.698 -4.438 -2.892 1.00 0.00 H new ATOM 536 N VAL A 37 3.069 -2.521 1.137 1.00 0.00 N ATOM 537 CA VAL A 37 3.253 -2.102 2.521 1.00 0.00 C ATOM 538 C VAL A 37 4.614 -2.539 3.051 1.00 0.00 C ATOM 539 O VAL A 37 4.843 -3.722 3.307 1.00 0.00 O ATOM 540 CB VAL A 37 2.151 -2.676 3.432 1.00 0.00 C ATOM 541 CG1 VAL A 37 2.259 -2.093 4.832 1.00 0.00 C ATOM 542 CG2 VAL A 37 0.777 -2.409 2.838 1.00 0.00 C ATOM 0 H VAL A 37 2.331 -3.212 1.000 1.00 0.00 H new ATOM 0 HA VAL A 37 3.194 -1.014 2.533 1.00 0.00 H new ATOM 0 HB VAL A 37 2.287 -3.755 3.503 1.00 0.00 H new ATOM 0 HG11 VAL A 37 1.473 -2.510 5.461 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.232 -2.341 5.255 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.149 -1.010 4.784 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.011 -2.821 3.494 1.00 0.00 H new ATOM 0 HG22 VAL A 37 0.627 -1.334 2.736 1.00 0.00 H new ATOM 0 HG23 VAL A 37 0.707 -2.880 1.858 1.00 0.00 H new ATOM 552 N THR A 38 5.516 -1.576 3.214 1.00 0.00 N ATOM 553 CA THR A 38 6.856 -1.861 3.714 1.00 0.00 C ATOM 554 C THR A 38 6.922 -1.706 5.228 1.00 0.00 C ATOM 555 O THR A 38 7.471 -2.558 5.926 1.00 0.00 O ATOM 556 CB THR A 38 7.904 -0.936 3.067 1.00 0.00 C ATOM 557 OG1 THR A 38 7.600 0.432 3.363 1.00 0.00 O ATOM 558 CG2 THR A 38 7.946 -1.137 1.560 1.00 0.00 C ATOM 0 H THR A 38 5.343 -0.592 3.007 1.00 0.00 H new ATOM 0 HA THR A 38 7.081 -2.894 3.448 1.00 0.00 H new ATOM 0 HB THR A 38 8.882 -1.187 3.479 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.272 1.013 2.949 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.693 -0.473 1.125 1.00 0.00 H new ATOM 0 HG22 THR A 38 8.207 -2.172 1.338 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.968 -0.910 1.135 1.00 0.00 H new ATOM 566 N GLY A 39 6.360 -0.611 5.732 1.00 0.00 N ATOM 567 CA GLY A 39 6.366 -0.365 7.162 1.00 0.00 C ATOM 568 C GLY A 39 5.053 0.208 7.658 1.00 0.00 C ATOM 569 O GLY A 39 4.775 1.392 7.470 1.00 0.00 O ATOM 0 H GLY A 39 5.901 0.110 5.175 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.573 -1.298 7.687 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.175 0.324 7.405 1.00 0.00 H new ATOM 573 N GLU A 40 4.243 -0.635 8.291 1.00 0.00 N ATOM 574 CA GLU A 40 2.951 -0.206 8.812 1.00 0.00 C ATOM 575 C GLU A 40 3.127 0.846 9.904 1.00 0.00 C ATOM 576 O GLU A 40 3.427 0.519 11.051 1.00 0.00 O ATOM 577 CB GLU A 40 2.174 -1.403 9.363 1.00 0.00 C ATOM 578 CG GLU A 40 1.524 -2.255 8.285 1.00 0.00 C ATOM 579 CD GLU A 40 1.393 -3.710 8.692 1.00 0.00 C ATOM 580 OE1 GLU A 40 0.501 -4.021 9.508 1.00 0.00 O ATOM 581 OE2 GLU A 40 2.184 -4.539 8.193 1.00 0.00 O ATOM 0 H GLU A 40 4.459 -1.618 8.455 1.00 0.00 H new ATOM 0 HA GLU A 40 2.387 0.237 7.991 1.00 0.00 H new ATOM 0 HB2 GLU A 40 2.850 -2.026 9.948 1.00 0.00 H new ATOM 0 HB3 GLU A 40 1.403 -1.043 10.044 1.00 0.00 H new ATOM 0 HG2 GLU A 40 0.536 -1.855 8.057 1.00 0.00 H new ATOM 0 HG3 GLU A 40 2.113 -2.189 7.370 1.00 0.00 H new ATOM 588 N GLU A 41 2.938 2.110 9.536 1.00 0.00 N ATOM 589 CA GLU A 41 3.078 3.210 10.483 1.00 0.00 C ATOM 590 C GLU A 41 2.098 3.057 11.642 1.00 0.00 C ATOM 591 O GLU A 41 2.469 3.207 12.806 1.00 0.00 O ATOM 592 CB GLU A 41 2.849 4.550 9.781 1.00 0.00 C ATOM 593 CG GLU A 41 3.620 5.702 10.403 1.00 0.00 C ATOM 594 CD GLU A 41 2.925 6.277 11.621 1.00 0.00 C ATOM 595 OE1 GLU A 41 3.151 5.759 12.735 1.00 0.00 O ATOM 596 OE2 GLU A 41 2.154 7.247 11.461 1.00 0.00 O ATOM 0 H GLU A 41 2.688 2.397 8.590 1.00 0.00 H new ATOM 0 HA GLU A 41 4.092 3.186 10.881 1.00 0.00 H new ATOM 0 HB2 GLU A 41 3.136 4.456 8.734 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.785 4.784 9.800 1.00 0.00 H new ATOM 0 HG2 GLU A 41 4.615 5.358 10.685 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.753 6.488 9.660 1.00 0.00 H new ATOM 603 N ASP A 42 0.846 2.756 11.314 1.00 0.00 N ATOM 604 CA ASP A 42 -0.189 2.582 12.328 1.00 0.00 C ATOM 605 C ASP A 42 -1.337 1.734 11.791 1.00 0.00 C ATOM 606 O ASP A 42 -1.307 1.287 10.645 1.00 0.00 O ATOM 607 CB ASP A 42 -0.715 3.942 12.788 1.00 0.00 C ATOM 608 CG ASP A 42 0.331 4.744 13.537 1.00 0.00 C ATOM 609 OD1 ASP A 42 0.754 4.301 14.624 1.00 0.00 O ATOM 610 OD2 ASP A 42 0.729 5.816 13.034 1.00 0.00 O ATOM 0 H ASP A 42 0.523 2.627 10.355 1.00 0.00 H new ATOM 0 HA ASP A 42 0.253 2.065 13.180 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.052 4.510 11.921 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -1.584 3.794 13.430 1.00 0.00 H new ATOM 615 N GLN A 43 -2.347 1.517 12.627 1.00 0.00 N ATOM 616 CA GLN A 43 -3.504 0.720 12.236 1.00 0.00 C ATOM 617 C GLN A 43 -4.442 1.525 11.343 1.00 0.00 C ATOM 618 O GLN A 43 -5.447 1.007 10.856 1.00 0.00 O ATOM 619 CB GLN A 43 -4.256 0.233 13.476 1.00 0.00 C ATOM 620 CG GLN A 43 -3.481 -0.787 14.296 1.00 0.00 C ATOM 621 CD GLN A 43 -3.193 -2.059 13.524 1.00 0.00 C ATOM 622 OE1 GLN A 43 -2.161 -2.178 12.863 1.00 0.00 O ATOM 623 NE2 GLN A 43 -4.107 -3.019 13.603 1.00 0.00 N ATOM 0 H GLN A 43 -2.388 1.882 13.579 1.00 0.00 H new ATOM 0 HA GLN A 43 -3.147 -0.143 11.674 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -4.493 1.090 14.107 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -5.204 -0.207 13.166 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -2.540 -0.345 14.624 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -4.048 -1.032 15.194 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -4.948 -2.878 14.163 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -3.968 -3.898 13.104 1.00 0.00 H new ATOM 632 N GLU A 44 -4.106 2.794 11.131 1.00 0.00 N ATOM 633 CA GLU A 44 -4.920 3.670 10.297 1.00 0.00 C ATOM 634 C GLU A 44 -4.135 4.143 9.077 1.00 0.00 C ATOM 635 O GLU A 44 -4.715 4.507 8.054 1.00 0.00 O ATOM 636 CB GLU A 44 -5.404 4.876 11.103 1.00 0.00 C ATOM 637 CG GLU A 44 -6.338 4.509 12.245 1.00 0.00 C ATOM 638 CD GLU A 44 -6.871 5.726 12.977 1.00 0.00 C ATOM 639 OE1 GLU A 44 -7.643 6.495 12.366 1.00 0.00 O ATOM 640 OE2 GLU A 44 -6.517 5.909 14.160 1.00 0.00 O ATOM 0 H GLU A 44 -3.276 3.238 11.525 1.00 0.00 H new ATOM 0 HA GLU A 44 -5.784 3.101 9.955 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.540 5.403 11.507 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -5.916 5.568 10.434 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -7.174 3.930 11.854 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -5.809 3.868 12.950 1.00 0.00 H new ATOM 647 N TRP A 45 -2.812 4.134 9.192 1.00 0.00 N ATOM 648 CA TRP A 45 -1.946 4.563 8.099 1.00 0.00 C ATOM 649 C TRP A 45 -0.817 3.564 7.877 1.00 0.00 C ATOM 650 O TRP A 45 -0.235 3.048 8.830 1.00 0.00 O ATOM 651 CB TRP A 45 -1.368 5.948 8.394 1.00 0.00 C ATOM 652 CG TRP A 45 -2.415 7.008 8.553 1.00 0.00 C ATOM 653 CD1 TRP A 45 -3.228 7.201 9.634 1.00 0.00 C ATOM 654 CD2 TRP A 45 -2.764 8.018 7.601 1.00 0.00 C ATOM 655 NE1 TRP A 45 -4.060 8.271 9.411 1.00 0.00 N ATOM 656 CE2 TRP A 45 -3.795 8.790 8.171 1.00 0.00 C ATOM 657 CE3 TRP A 45 -2.304 8.348 6.323 1.00 0.00 C ATOM 658 CZ2 TRP A 45 -4.372 9.868 7.506 1.00 0.00 C ATOM 659 CZ3 TRP A 45 -2.878 9.418 5.664 1.00 0.00 C ATOM 660 CH2 TRP A 45 -3.903 10.168 6.257 1.00 0.00 C ATOM 0 H TRP A 45 -2.315 3.834 10.031 1.00 0.00 H new ATOM 0 HA TRP A 45 -2.546 4.613 7.190 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -0.771 5.898 9.305 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -0.694 6.232 7.586 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -3.218 6.601 10.532 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -4.761 8.622 10.063 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -1.514 7.777 5.859 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -5.162 10.447 7.960 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -2.531 9.681 4.676 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -4.331 10.999 5.717 1.00 0.00 H new ATOM 671 N TRP A 46 -0.513 3.294 6.612 1.00 0.00 N ATOM 672 CA TRP A 46 0.549 2.356 6.264 1.00 0.00 C ATOM 673 C TRP A 46 1.568 3.007 5.336 1.00 0.00 C ATOM 674 O TRP A 46 1.283 4.021 4.699 1.00 0.00 O ATOM 675 CB TRP A 46 -0.042 1.111 5.600 1.00 0.00 C ATOM 676 CG TRP A 46 -0.818 0.245 6.545 1.00 0.00 C ATOM 677 CD1 TRP A 46 -0.736 0.241 7.909 1.00 0.00 C ATOM 678 CD2 TRP A 46 -1.792 -0.745 6.198 1.00 0.00 C ATOM 679 NE1 TRP A 46 -1.600 -0.692 8.429 1.00 0.00 N ATOM 680 CE2 TRP A 46 -2.260 -1.309 7.401 1.00 0.00 C ATOM 681 CE3 TRP A 46 -2.316 -1.208 4.988 1.00 0.00 C ATOM 682 CZ2 TRP A 46 -3.226 -2.312 7.426 1.00 0.00 C ATOM 683 CZ3 TRP A 46 -3.274 -2.203 5.015 1.00 0.00 C ATOM 684 CH2 TRP A 46 -3.721 -2.747 6.226 1.00 0.00 C ATOM 0 H TRP A 46 -0.987 3.711 5.811 1.00 0.00 H new ATOM 0 HA TRP A 46 1.058 2.064 7.182 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -0.694 1.419 4.782 1.00 0.00 H new ATOM 0 HB3 TRP A 46 0.765 0.525 5.161 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -0.087 0.878 8.492 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -1.729 -0.892 9.421 1.00 0.00 H new ATOM 0 HE3 TRP A 46 -1.978 -0.795 4.049 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 -3.572 -2.732 8.359 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 -3.686 -2.568 4.086 1.00 0.00 H new ATOM 0 HH2 TRP A 46 -4.470 -3.524 6.213 1.00 0.00 H new ATOM 695 N ILE A 47 2.757 2.418 5.265 1.00 0.00 N ATOM 696 CA ILE A 47 3.818 2.941 4.414 1.00 0.00 C ATOM 697 C ILE A 47 4.210 1.931 3.340 1.00 0.00 C ATOM 698 O ILE A 47 4.280 0.730 3.599 1.00 0.00 O ATOM 699 CB ILE A 47 5.068 3.310 5.234 1.00 0.00 C ATOM 700 CG1 ILE A 47 4.692 4.257 6.377 1.00 0.00 C ATOM 701 CG2 ILE A 47 6.121 3.945 4.339 1.00 0.00 C ATOM 702 CD1 ILE A 47 5.689 4.256 7.515 1.00 0.00 C ATOM 0 H ILE A 47 3.009 1.579 5.787 1.00 0.00 H new ATOM 0 HA ILE A 47 3.426 3.840 3.939 1.00 0.00 H new ATOM 0 HB ILE A 47 5.486 2.399 5.663 1.00 0.00 H new ATOM 0 HG12 ILE A 47 4.602 5.270 5.984 1.00 0.00 H new ATOM 0 HG13 ILE A 47 3.712 3.977 6.763 1.00 0.00 H new ATOM 0 HG21 ILE A 47 6.998 4.200 4.934 1.00 0.00 H new ATOM 0 HG22 ILE A 47 6.405 3.242 3.556 1.00 0.00 H new ATOM 0 HG23 ILE A 47 5.715 4.849 3.885 1.00 0.00 H new ATOM 0 HD11 ILE A 47 5.359 4.949 8.289 1.00 0.00 H new ATOM 0 HD12 ILE A 47 5.762 3.252 7.934 1.00 0.00 H new ATOM 0 HD13 ILE A 47 6.666 4.566 7.143 1.00 0.00 H new ATOM 714 N GLY A 48 4.465 2.427 2.133 1.00 0.00 N ATOM 715 CA GLY A 48 4.849 1.554 1.039 1.00 0.00 C ATOM 716 C GLY A 48 5.117 2.317 -0.243 1.00 0.00 C ATOM 717 O GLY A 48 5.173 3.547 -0.244 1.00 0.00 O ATOM 0 H GLY A 48 4.413 3.417 1.893 1.00 0.00 H new ATOM 0 HA2 GLY A 48 5.742 0.996 1.320 1.00 0.00 H new ATOM 0 HA3 GLY A 48 4.058 0.824 0.866 1.00 0.00 H new ATOM 721 N HIS A 49 5.286 1.586 -1.341 1.00 0.00 N ATOM 722 CA HIS A 49 5.551 2.202 -2.637 1.00 0.00 C ATOM 723 C HIS A 49 4.700 1.560 -3.728 1.00 0.00 C ATOM 724 O HIS A 49 4.313 0.395 -3.622 1.00 0.00 O ATOM 725 CB HIS A 49 7.034 2.076 -2.990 1.00 0.00 C ATOM 726 CG HIS A 49 7.538 0.666 -2.968 1.00 0.00 C ATOM 727 ND1 HIS A 49 6.875 -0.379 -3.574 1.00 0.00 N ATOM 728 CD2 HIS A 49 8.649 0.132 -2.409 1.00 0.00 C ATOM 729 CE1 HIS A 49 7.555 -1.496 -3.387 1.00 0.00 C ATOM 730 NE2 HIS A 49 8.636 -1.213 -2.684 1.00 0.00 N ATOM 0 H HIS A 49 5.244 0.567 -1.359 1.00 0.00 H new ATOM 0 HA HIS A 49 5.289 3.258 -2.571 1.00 0.00 H new ATOM 0 HB2 HIS A 49 7.200 2.497 -3.982 1.00 0.00 H new ATOM 0 HB3 HIS A 49 7.618 2.673 -2.289 1.00 0.00 H new ATOM 0 HD1 HIS A 49 5.997 -0.302 -4.087 1.00 0.00 H new ATOM 0 HD2 HIS A 49 9.405 0.665 -1.851 1.00 0.00 H new ATOM 0 HE1 HIS A 49 7.274 -2.474 -3.748 1.00 0.00 H new ATOM 739 N ILE A 50 4.411 2.326 -4.774 1.00 0.00 N ATOM 740 CA ILE A 50 3.605 1.831 -5.883 1.00 0.00 C ATOM 741 C ILE A 50 4.328 0.717 -6.633 1.00 0.00 C ATOM 742 O ILE A 50 5.444 0.905 -7.117 1.00 0.00 O ATOM 743 CB ILE A 50 3.257 2.959 -6.873 1.00 0.00 C ATOM 744 CG1 ILE A 50 2.441 4.048 -6.173 1.00 0.00 C ATOM 745 CG2 ILE A 50 2.495 2.401 -8.065 1.00 0.00 C ATOM 746 CD1 ILE A 50 1.001 3.656 -5.924 1.00 0.00 C ATOM 0 H ILE A 50 4.723 3.292 -4.877 1.00 0.00 H new ATOM 0 HA ILE A 50 2.683 1.438 -5.453 1.00 0.00 H new ATOM 0 HB ILE A 50 4.184 3.403 -7.236 1.00 0.00 H new ATOM 0 HG12 ILE A 50 2.913 4.290 -5.221 1.00 0.00 H new ATOM 0 HG13 ILE A 50 2.463 4.954 -6.779 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.256 3.210 -8.755 1.00 0.00 H new ATOM 0 HG22 ILE A 50 3.109 1.659 -8.574 1.00 0.00 H new ATOM 0 HG23 ILE A 50 1.572 1.934 -7.721 1.00 0.00 H new ATOM 0 HD11 ILE A 50 0.482 4.475 -5.425 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.512 3.443 -6.875 1.00 0.00 H new ATOM 0 HD13 ILE A 50 0.970 2.768 -5.293 1.00 0.00 H new ATOM 758 N GLU A 51 3.683 -0.441 -6.726 1.00 0.00 N ATOM 759 CA GLU A 51 4.265 -1.585 -7.419 1.00 0.00 C ATOM 760 C GLU A 51 5.007 -1.141 -8.676 1.00 0.00 C ATOM 761 O GLU A 51 4.541 -0.269 -9.408 1.00 0.00 O ATOM 762 CB GLU A 51 3.176 -2.595 -7.786 1.00 0.00 C ATOM 763 CG GLU A 51 3.720 -3.916 -8.301 1.00 0.00 C ATOM 764 CD GLU A 51 2.625 -4.925 -8.592 1.00 0.00 C ATOM 765 OE1 GLU A 51 1.944 -5.351 -7.637 1.00 0.00 O ATOM 766 OE2 GLU A 51 2.451 -5.287 -9.774 1.00 0.00 O ATOM 0 H GLU A 51 2.758 -0.612 -6.331 1.00 0.00 H new ATOM 0 HA GLU A 51 4.979 -2.060 -6.746 1.00 0.00 H new ATOM 0 HB2 GLU A 51 2.557 -2.784 -6.909 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.528 -2.158 -8.545 1.00 0.00 H new ATOM 0 HG2 GLU A 51 4.296 -3.738 -9.209 1.00 0.00 H new ATOM 0 HG3 GLU A 51 4.407 -4.333 -7.565 1.00 0.00 H new ATOM 773 N GLY A 52 6.165 -1.748 -8.918 1.00 0.00 N ATOM 774 CA GLY A 52 6.953 -1.400 -10.087 1.00 0.00 C ATOM 775 C GLY A 52 7.729 -0.112 -9.901 1.00 0.00 C ATOM 776 O GLY A 52 8.896 -0.023 -10.281 1.00 0.00 O ATOM 0 H GLY A 52 6.571 -2.473 -8.327 1.00 0.00 H new ATOM 0 HA2 GLY A 52 7.648 -2.210 -10.307 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.294 -1.302 -10.950 1.00 0.00 H new ATOM 780 N GLN A 53 7.078 0.890 -9.318 1.00 0.00 N ATOM 781 CA GLN A 53 7.714 2.181 -9.087 1.00 0.00 C ATOM 782 C GLN A 53 8.037 2.372 -7.608 1.00 0.00 C ATOM 783 O GLN A 53 7.260 2.953 -6.848 1.00 0.00 O ATOM 784 CB GLN A 53 6.809 3.314 -9.573 1.00 0.00 C ATOM 785 CG GLN A 53 7.036 3.693 -11.027 1.00 0.00 C ATOM 786 CD GLN A 53 6.113 4.801 -11.494 1.00 0.00 C ATOM 787 OE1 GLN A 53 6.540 5.937 -11.697 1.00 0.00 O ATOM 788 NE2 GLN A 53 4.837 4.474 -11.666 1.00 0.00 N ATOM 0 H GLN A 53 6.111 0.832 -8.997 1.00 0.00 H new ATOM 0 HA GLN A 53 8.647 2.204 -9.650 1.00 0.00 H new ATOM 0 HB2 GLN A 53 5.768 3.018 -9.442 1.00 0.00 H new ATOM 0 HB3 GLN A 53 6.972 4.192 -8.948 1.00 0.00 H new ATOM 0 HG2 GLN A 53 8.071 4.008 -11.159 1.00 0.00 H new ATOM 0 HG3 GLN A 53 6.888 2.814 -11.655 1.00 0.00 H new ATOM 0 HE21 GLN A 53 4.526 3.519 -11.486 1.00 0.00 H new ATOM 0 HE22 GLN A 53 4.168 5.178 -11.978 1.00 0.00 H new ATOM 797 N PRO A 54 9.207 1.871 -7.188 1.00 0.00 N ATOM 798 CA PRO A 54 9.659 1.974 -5.797 1.00 0.00 C ATOM 799 C PRO A 54 10.019 3.404 -5.409 1.00 0.00 C ATOM 800 O PRO A 54 9.844 3.806 -4.259 1.00 0.00 O ATOM 801 CB PRO A 54 10.902 1.080 -5.761 1.00 0.00 C ATOM 802 CG PRO A 54 11.401 1.068 -7.164 1.00 0.00 C ATOM 803 CD PRO A 54 10.180 1.166 -8.038 1.00 0.00 C ATOM 0 HA PRO A 54 8.882 1.676 -5.093 1.00 0.00 H new ATOM 0 HB2 PRO A 54 11.653 1.474 -5.077 1.00 0.00 H new ATOM 0 HB3 PRO A 54 10.657 0.074 -5.420 1.00 0.00 H new ATOM 0 HG2 PRO A 54 12.078 1.903 -7.345 1.00 0.00 H new ATOM 0 HG3 PRO A 54 11.958 0.155 -7.372 1.00 0.00 H new ATOM 0 HD2 PRO A 54 10.386 1.718 -8.955 1.00 0.00 H new ATOM 0 HD3 PRO A 54 9.817 0.181 -8.333 1.00 0.00 H new ATOM 811 N GLU A 55 10.524 4.164 -6.374 1.00 0.00 N ATOM 812 CA GLU A 55 10.909 5.550 -6.132 1.00 0.00 C ATOM 813 C GLU A 55 9.810 6.296 -5.382 1.00 0.00 C ATOM 814 O GLU A 55 10.087 7.190 -4.581 1.00 0.00 O ATOM 815 CB GLU A 55 11.210 6.258 -7.454 1.00 0.00 C ATOM 816 CG GLU A 55 10.081 6.165 -8.466 1.00 0.00 C ATOM 817 CD GLU A 55 10.363 6.952 -9.731 1.00 0.00 C ATOM 818 OE1 GLU A 55 10.855 8.095 -9.621 1.00 0.00 O ATOM 819 OE2 GLU A 55 10.093 6.425 -10.830 1.00 0.00 O ATOM 0 H GLU A 55 10.676 3.844 -7.331 1.00 0.00 H new ATOM 0 HA GLU A 55 11.809 5.548 -5.517 1.00 0.00 H new ATOM 0 HB2 GLU A 55 11.421 7.308 -7.254 1.00 0.00 H new ATOM 0 HB3 GLU A 55 12.113 5.829 -7.889 1.00 0.00 H new ATOM 0 HG2 GLU A 55 9.914 5.119 -8.723 1.00 0.00 H new ATOM 0 HG3 GLU A 55 9.161 6.532 -8.012 1.00 0.00 H new ATOM 826 N ARG A 56 8.562 5.924 -5.647 1.00 0.00 N ATOM 827 CA ARG A 56 7.421 6.559 -4.998 1.00 0.00 C ATOM 828 C ARG A 56 7.035 5.813 -3.724 1.00 0.00 C ATOM 829 O ARG A 56 6.500 4.705 -3.778 1.00 0.00 O ATOM 830 CB ARG A 56 6.227 6.608 -5.954 1.00 0.00 C ATOM 831 CG ARG A 56 6.455 7.494 -7.168 1.00 0.00 C ATOM 832 CD ARG A 56 5.216 7.566 -8.046 1.00 0.00 C ATOM 833 NE ARG A 56 4.215 8.481 -7.506 1.00 0.00 N ATOM 834 CZ ARG A 56 4.304 9.804 -7.593 1.00 0.00 C ATOM 835 NH1 ARG A 56 5.343 10.363 -8.198 1.00 0.00 N ATOM 836 NH2 ARG A 56 3.352 10.570 -7.076 1.00 0.00 N ATOM 0 H ARG A 56 8.315 5.186 -6.307 1.00 0.00 H new ATOM 0 HA ARG A 56 7.707 7.576 -4.730 1.00 0.00 H new ATOM 0 HB2 ARG A 56 6.000 5.596 -6.290 1.00 0.00 H new ATOM 0 HB3 ARG A 56 5.352 6.967 -5.412 1.00 0.00 H new ATOM 0 HG2 ARG A 56 6.729 8.497 -6.841 1.00 0.00 H new ATOM 0 HG3 ARG A 56 7.292 7.108 -7.749 1.00 0.00 H new ATOM 0 HD2 ARG A 56 5.500 7.889 -9.048 1.00 0.00 H new ATOM 0 HD3 ARG A 56 4.782 6.571 -8.143 1.00 0.00 H new ATOM 0 HE ARG A 56 3.402 8.083 -7.036 1.00 0.00 H new ATOM 0 HH11 ARG A 56 6.076 9.777 -8.598 1.00 0.00 H new ATOM 0 HH12 ARG A 56 5.409 11.379 -8.264 1.00 0.00 H new ATOM 0 HH21 ARG A 56 2.551 10.143 -6.611 1.00 0.00 H new ATOM 0 HH22 ARG A 56 3.422 11.585 -7.143 1.00 0.00 H new ATOM 850 N LYS A 57 7.310 6.429 -2.579 1.00 0.00 N ATOM 851 CA LYS A 57 6.992 5.825 -1.290 1.00 0.00 C ATOM 852 C LYS A 57 6.524 6.882 -0.296 1.00 0.00 C ATOM 853 O LYS A 57 7.271 7.797 0.050 1.00 0.00 O ATOM 854 CB LYS A 57 8.213 5.090 -0.733 1.00 0.00 C ATOM 855 CG LYS A 57 9.439 5.973 -0.584 1.00 0.00 C ATOM 856 CD LYS A 57 10.704 5.148 -0.413 1.00 0.00 C ATOM 857 CE LYS A 57 11.949 5.965 -0.724 1.00 0.00 C ATOM 858 NZ LYS A 57 12.057 7.167 0.148 1.00 0.00 N ATOM 0 H LYS A 57 7.752 7.346 -2.517 1.00 0.00 H new ATOM 0 HA LYS A 57 6.183 5.110 -1.441 1.00 0.00 H new ATOM 0 HB2 LYS A 57 7.960 4.667 0.239 1.00 0.00 H new ATOM 0 HB3 LYS A 57 8.455 4.255 -1.390 1.00 0.00 H new ATOM 0 HG2 LYS A 57 9.537 6.612 -1.461 1.00 0.00 H new ATOM 0 HG3 LYS A 57 9.313 6.630 0.277 1.00 0.00 H new ATOM 0 HD2 LYS A 57 10.760 4.773 0.609 1.00 0.00 H new ATOM 0 HD3 LYS A 57 10.664 4.279 -1.070 1.00 0.00 H new ATOM 0 HE2 LYS A 57 12.834 5.342 -0.594 1.00 0.00 H new ATOM 0 HE3 LYS A 57 11.928 6.275 -1.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 12.967 7.640 -0.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 11.279 7.823 -0.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 12.001 6.878 1.146 1.00 0.00 H new ATOM 872 N GLY A 58 5.284 6.749 0.163 1.00 0.00 N ATOM 873 CA GLY A 58 4.738 7.699 1.115 1.00 0.00 C ATOM 874 C GLY A 58 3.602 7.115 1.932 1.00 0.00 C ATOM 875 O GLY A 58 2.977 6.135 1.526 1.00 0.00 O ATOM 0 H GLY A 58 4.647 6.000 -0.107 1.00 0.00 H new ATOM 0 HA2 GLY A 58 5.530 8.032 1.786 1.00 0.00 H new ATOM 0 HA3 GLY A 58 4.382 8.580 0.581 1.00 0.00 H new ATOM 879 N VAL A 59 3.337 7.716 3.087 1.00 0.00 N ATOM 880 CA VAL A 59 2.269 7.248 3.963 1.00 0.00 C ATOM 881 C VAL A 59 0.906 7.393 3.295 1.00 0.00 C ATOM 882 O VAL A 59 0.675 8.328 2.529 1.00 0.00 O ATOM 883 CB VAL A 59 2.259 8.019 5.297 1.00 0.00 C ATOM 884 CG1 VAL A 59 1.913 9.482 5.065 1.00 0.00 C ATOM 885 CG2 VAL A 59 1.284 7.381 6.274 1.00 0.00 C ATOM 0 H VAL A 59 3.846 8.527 3.438 1.00 0.00 H new ATOM 0 HA VAL A 59 2.462 6.194 4.162 1.00 0.00 H new ATOM 0 HB VAL A 59 3.257 7.971 5.732 1.00 0.00 H new ATOM 0 HG11 VAL A 59 1.911 10.011 6.018 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.654 9.931 4.403 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.926 9.554 4.607 1.00 0.00 H new ATOM 0 HG21 VAL A 59 1.290 7.939 7.211 1.00 0.00 H new ATOM 0 HG22 VAL A 59 0.280 7.397 5.849 1.00 0.00 H new ATOM 0 HG23 VAL A 59 1.582 6.350 6.464 1.00 0.00 H new ATOM 895 N PHE A 60 0.006 6.461 3.591 1.00 0.00 N ATOM 896 CA PHE A 60 -1.335 6.484 3.019 1.00 0.00 C ATOM 897 C PHE A 60 -2.351 5.888 3.989 1.00 0.00 C ATOM 898 O PHE A 60 -2.058 4.954 4.737 1.00 0.00 O ATOM 899 CB PHE A 60 -1.361 5.714 1.697 1.00 0.00 C ATOM 900 CG PHE A 60 -0.897 4.290 1.823 1.00 0.00 C ATOM 901 CD1 PHE A 60 0.454 3.992 1.889 1.00 0.00 C ATOM 902 CD2 PHE A 60 -1.813 3.252 1.877 1.00 0.00 C ATOM 903 CE1 PHE A 60 0.883 2.684 2.004 1.00 0.00 C ATOM 904 CE2 PHE A 60 -1.389 1.941 1.992 1.00 0.00 C ATOM 905 CZ PHE A 60 -0.040 1.657 2.057 1.00 0.00 C ATOM 0 H PHE A 60 0.181 5.680 4.224 1.00 0.00 H new ATOM 0 HA PHE A 60 -1.606 7.523 2.832 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -2.376 5.723 1.300 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -0.731 6.230 0.973 1.00 0.00 H new ATOM 0 HD1 PHE A 60 1.180 4.791 1.850 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -2.870 3.469 1.829 1.00 0.00 H new ATOM 0 HE1 PHE A 60 1.939 2.464 2.052 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -2.113 1.140 2.031 1.00 0.00 H new ATOM 0 HZ PHE A 60 0.294 0.634 2.149 1.00 0.00 H new ATOM 915 N PRO A 61 -3.573 6.439 3.978 1.00 0.00 N ATOM 916 CA PRO A 61 -4.658 5.977 4.849 1.00 0.00 C ATOM 917 C PRO A 61 -5.170 4.596 4.458 1.00 0.00 C ATOM 918 O PRO A 61 -5.421 4.327 3.282 1.00 0.00 O ATOM 919 CB PRO A 61 -5.750 7.031 4.644 1.00 0.00 C ATOM 920 CG PRO A 61 -5.484 7.593 3.291 1.00 0.00 C ATOM 921 CD PRO A 61 -3.992 7.554 3.111 1.00 0.00 C ATOM 0 HA PRO A 61 -4.333 5.875 5.884 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -6.744 6.587 4.700 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -5.703 7.805 5.410 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -5.985 7.008 2.520 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -5.860 8.613 3.212 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -3.717 7.379 2.071 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -3.526 8.493 3.411 1.00 0.00 H new ATOM 929 N VAL A 62 -5.323 3.723 5.447 1.00 0.00 N ATOM 930 CA VAL A 62 -5.807 2.370 5.206 1.00 0.00 C ATOM 931 C VAL A 62 -7.268 2.378 4.772 1.00 0.00 C ATOM 932 O VAL A 62 -7.696 1.537 3.980 1.00 0.00 O ATOM 933 CB VAL A 62 -5.660 1.488 6.461 1.00 0.00 C ATOM 934 CG1 VAL A 62 -6.125 0.068 6.173 1.00 0.00 C ATOM 935 CG2 VAL A 62 -4.221 1.498 6.952 1.00 0.00 C ATOM 0 H VAL A 62 -5.118 3.929 6.425 1.00 0.00 H new ATOM 0 HA VAL A 62 -5.195 1.954 4.405 1.00 0.00 H new ATOM 0 HB VAL A 62 -6.291 1.898 7.249 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -6.014 -0.540 7.071 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -7.172 0.082 5.872 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -5.522 -0.356 5.370 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -4.135 0.870 7.839 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -3.567 1.113 6.170 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -3.928 2.518 7.200 1.00 0.00 H new ATOM 945 N SER A 63 -8.030 3.333 5.295 1.00 0.00 N ATOM 946 CA SER A 63 -9.445 3.449 4.964 1.00 0.00 C ATOM 947 C SER A 63 -9.635 3.714 3.474 1.00 0.00 C ATOM 948 O SER A 63 -10.752 3.665 2.960 1.00 0.00 O ATOM 949 CB SER A 63 -10.091 4.571 5.779 1.00 0.00 C ATOM 950 OG SER A 63 -11.427 4.798 5.366 1.00 0.00 O ATOM 0 H SER A 63 -7.691 4.038 5.950 1.00 0.00 H new ATOM 0 HA SER A 63 -9.929 2.504 5.212 1.00 0.00 H new ATOM 0 HB2 SER A 63 -10.074 4.312 6.838 1.00 0.00 H new ATOM 0 HB3 SER A 63 -9.511 5.487 5.665 1.00 0.00 H new ATOM 0 HG SER A 63 -11.553 4.447 4.460 1.00 0.00 H new ATOM 956 N PHE A 64 -8.533 3.996 2.784 1.00 0.00 N ATOM 957 CA PHE A 64 -8.577 4.270 1.353 1.00 0.00 C ATOM 958 C PHE A 64 -8.163 3.040 0.550 1.00 0.00 C ATOM 959 O PHE A 64 -8.468 2.927 -0.636 1.00 0.00 O ATOM 960 CB PHE A 64 -7.664 5.448 1.010 1.00 0.00 C ATOM 961 CG PHE A 64 -8.308 6.787 1.221 1.00 0.00 C ATOM 962 CD1 PHE A 64 -8.810 7.142 2.463 1.00 0.00 C ATOM 963 CD2 PHE A 64 -8.412 7.693 0.177 1.00 0.00 C ATOM 964 CE1 PHE A 64 -9.404 8.374 2.659 1.00 0.00 C ATOM 965 CE2 PHE A 64 -9.006 8.927 0.368 1.00 0.00 C ATOM 966 CZ PHE A 64 -9.501 9.269 1.611 1.00 0.00 C ATOM 0 H PHE A 64 -7.600 4.040 3.194 1.00 0.00 H new ATOM 0 HA PHE A 64 -9.603 4.525 1.089 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -6.762 5.388 1.619 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -7.352 5.364 -0.031 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -8.736 6.448 3.287 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -8.025 7.432 -0.797 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -9.793 8.637 3.632 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -9.083 9.623 -0.454 1.00 0.00 H new ATOM 0 HZ PHE A 64 -9.963 10.233 1.763 1.00 0.00 H new ATOM 976 N VAL A 65 -7.465 2.119 1.208 1.00 0.00 N ATOM 977 CA VAL A 65 -7.008 0.897 0.557 1.00 0.00 C ATOM 978 C VAL A 65 -7.625 -0.336 1.209 1.00 0.00 C ATOM 979 O VAL A 65 -8.151 -0.266 2.320 1.00 0.00 O ATOM 980 CB VAL A 65 -5.473 0.775 0.605 1.00 0.00 C ATOM 981 CG1 VAL A 65 -4.821 2.083 0.185 1.00 0.00 C ATOM 982 CG2 VAL A 65 -5.015 0.363 1.995 1.00 0.00 C ATOM 0 H VAL A 65 -7.204 2.196 2.191 1.00 0.00 H new ATOM 0 HA VAL A 65 -7.328 0.954 -0.483 1.00 0.00 H new ATOM 0 HB VAL A 65 -5.165 0.001 -0.098 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -3.737 1.978 0.225 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -5.124 2.331 -0.832 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -5.134 2.879 0.861 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -3.928 0.282 2.011 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -5.333 1.112 2.720 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -5.455 -0.601 2.252 1.00 0.00 H new ATOM 992 N HIS A 66 -7.556 -1.465 0.511 1.00 0.00 N ATOM 993 CA HIS A 66 -8.107 -2.715 1.022 1.00 0.00 C ATOM 994 C HIS A 66 -7.190 -3.889 0.691 1.00 0.00 C ATOM 995 O HIS A 66 -6.910 -4.159 -0.477 1.00 0.00 O ATOM 996 CB HIS A 66 -9.499 -2.960 0.439 1.00 0.00 C ATOM 997 CG HIS A 66 -9.480 -3.702 -0.862 1.00 0.00 C ATOM 998 ND1 HIS A 66 -10.159 -4.887 -1.062 1.00 0.00 N ATOM 999 CD2 HIS A 66 -8.863 -3.423 -2.033 1.00 0.00 C ATOM 1000 CE1 HIS A 66 -9.957 -5.304 -2.299 1.00 0.00 C ATOM 1001 NE2 HIS A 66 -9.174 -4.432 -2.910 1.00 0.00 N ATOM 0 H HIS A 66 -7.124 -1.540 -0.410 1.00 0.00 H new ATOM 0 HA HIS A 66 -8.185 -2.632 2.106 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -10.092 -3.522 1.160 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -9.997 -2.002 0.294 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -10.728 -5.366 -0.364 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -8.241 -2.565 -2.240 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -10.363 -6.204 -2.737 1.00 0.00 H new ATOM 1010 N ILE A 67 -6.725 -4.580 1.725 1.00 0.00 N ATOM 1011 CA ILE A 67 -5.841 -5.724 1.544 1.00 0.00 C ATOM 1012 C ILE A 67 -6.462 -6.757 0.611 1.00 0.00 C ATOM 1013 O ILE A 67 -7.574 -7.233 0.845 1.00 0.00 O ATOM 1014 CB ILE A 67 -5.508 -6.398 2.888 1.00 0.00 C ATOM 1015 CG1 ILE A 67 -4.694 -5.450 3.772 1.00 0.00 C ATOM 1016 CG2 ILE A 67 -4.750 -7.696 2.657 1.00 0.00 C ATOM 1017 CD1 ILE A 67 -4.576 -5.914 5.207 1.00 0.00 C ATOM 0 H ILE A 67 -6.946 -4.368 2.698 1.00 0.00 H new ATOM 0 HA ILE A 67 -4.921 -5.343 1.100 1.00 0.00 H new ATOM 0 HB ILE A 67 -6.441 -6.631 3.401 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -3.695 -5.341 3.350 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -5.156 -4.463 3.755 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -4.522 -8.160 3.617 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -5.362 -8.374 2.062 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -3.822 -7.486 2.126 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -3.986 -5.194 5.775 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -5.570 -5.995 5.646 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -4.086 -6.887 5.236 1.00 0.00 H new ATOM 1029 N LEU A 68 -5.737 -7.102 -0.449 1.00 0.00 N ATOM 1030 CA LEU A 68 -6.216 -8.081 -1.417 1.00 0.00 C ATOM 1031 C LEU A 68 -6.039 -9.501 -0.890 1.00 0.00 C ATOM 1032 O LEU A 68 -5.272 -9.736 0.043 1.00 0.00 O ATOM 1033 CB LEU A 68 -5.471 -7.921 -2.744 1.00 0.00 C ATOM 1034 CG LEU A 68 -5.453 -6.511 -3.338 1.00 0.00 C ATOM 1035 CD1 LEU A 68 -4.188 -6.293 -4.153 1.00 0.00 C ATOM 1036 CD2 LEU A 68 -6.688 -6.278 -4.194 1.00 0.00 C ATOM 0 H LEU A 68 -4.816 -6.718 -0.659 1.00 0.00 H new ATOM 0 HA LEU A 68 -7.279 -7.904 -1.580 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -4.441 -8.247 -2.601 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -5.920 -8.595 -3.473 1.00 0.00 H new ATOM 0 HG LEU A 68 -5.462 -5.791 -2.519 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -4.192 -5.285 -4.568 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -3.316 -6.418 -3.511 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -4.148 -7.019 -4.965 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -6.659 -5.270 -4.608 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -6.710 -7.004 -5.007 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -7.582 -6.392 -3.581 1.00 0.00 H new