USER MOD reduce.3.24.130724 H: found=0, std=0, add=452, rem=0, adj=8 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 140:sc= 0.509 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 102:sc= 1.23 USER MOD Single : A 20 GLN : amide:sc= -0.972 X(o=-0.97,f=-0.89) USER MOD Single : A 23 ASN : amide:sc= -0.237 X(o=-0.24,f=-0.00062) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.626 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.107 K(o=-0.11,f=-5.2!) USER MOD Single : A 49 HIS : no HE2:sc= -0.185 K(o=-0.19,f=-4.1!) USER MOD Single : A 53 GLN : amide:sc= -0.0168 X(o=-0.017,f=-0.27) USER MOD Single : A 57 LYS NZ :NH3+ 138:sc= 0.393 (180deg=-0.228) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 66 HIS : no HD1:sc= -4.23! K(o=-4.2!,f=-2.2) USER MOD ----------------------------------------------------------------- ATOM 118 N ARG A 11 2.773 -6.923 3.018 1.00 0.00 N ATOM 119 CA ARG A 11 1.331 -6.786 2.848 1.00 0.00 C ATOM 120 C ARG A 11 1.003 -6.106 1.523 1.00 0.00 C ATOM 121 O ARG A 11 1.613 -5.099 1.161 1.00 0.00 O ATOM 122 CB ARG A 11 0.734 -5.984 4.006 1.00 0.00 C ATOM 123 CG ARG A 11 0.269 -6.847 5.168 1.00 0.00 C ATOM 124 CD ARG A 11 -0.909 -6.217 5.895 1.00 0.00 C ATOM 125 NE ARG A 11 -1.261 -6.950 7.107 1.00 0.00 N ATOM 126 CZ ARG A 11 -1.819 -8.155 7.101 1.00 0.00 C ATOM 127 NH1 ARG A 11 -2.087 -8.759 5.951 1.00 0.00 N ATOM 128 NH2 ARG A 11 -2.110 -8.760 8.245 1.00 0.00 N ATOM 0 HA ARG A 11 0.894 -7.785 2.843 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.478 -5.274 4.367 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.110 -5.401 3.636 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.015 -7.833 4.799 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.093 -6.993 5.867 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.666 -5.186 6.153 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.771 -6.184 5.228 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.068 -6.513 8.008 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.864 -8.298 5.069 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.516 -9.685 5.949 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.905 -8.300 9.132 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.539 -9.686 8.238 1.00 0.00 H new ATOM 142 N ARG A 12 0.035 -6.663 0.801 1.00 0.00 N ATOM 143 CA ARG A 12 -0.373 -6.111 -0.485 1.00 0.00 C ATOM 144 C ARG A 12 -1.792 -5.554 -0.412 1.00 0.00 C ATOM 145 O ARG A 12 -2.712 -6.227 0.056 1.00 0.00 O ATOM 146 CB ARG A 12 -0.290 -7.184 -1.573 1.00 0.00 C ATOM 147 CG ARG A 12 0.023 -6.628 -2.953 1.00 0.00 C ATOM 148 CD ARG A 12 0.038 -7.725 -4.005 1.00 0.00 C ATOM 149 NE ARG A 12 1.364 -8.314 -4.164 1.00 0.00 N ATOM 150 CZ ARG A 12 1.586 -9.471 -4.777 1.00 0.00 C ATOM 151 NH1 ARG A 12 0.575 -10.161 -5.285 1.00 0.00 N ATOM 152 NH2 ARG A 12 2.823 -9.941 -4.883 1.00 0.00 N ATOM 0 H ARG A 12 -0.481 -7.496 1.085 1.00 0.00 H new ATOM 0 HA ARG A 12 0.306 -5.296 -0.735 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.477 -7.908 -1.300 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.237 -7.723 -1.614 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.719 -5.876 -3.220 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.991 -6.127 -2.934 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.673 -8.503 -3.727 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.294 -7.316 -4.959 1.00 0.00 H new ATOM 0 HE ARG A 12 2.164 -7.809 -3.783 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.377 -9.804 -5.206 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.749 -11.049 -5.755 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.604 -9.413 -4.493 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.992 -10.830 -5.354 1.00 0.00 H new ATOM 166 N VAL A 13 -1.964 -4.322 -0.878 1.00 0.00 N ATOM 167 CA VAL A 13 -3.270 -3.674 -0.867 1.00 0.00 C ATOM 168 C VAL A 13 -3.524 -2.925 -2.170 1.00 0.00 C ATOM 169 O VAL A 13 -2.640 -2.818 -3.020 1.00 0.00 O ATOM 170 CB VAL A 13 -3.398 -2.690 0.312 1.00 0.00 C ATOM 171 CG1 VAL A 13 -3.364 -3.436 1.637 1.00 0.00 C ATOM 172 CG2 VAL A 13 -2.297 -1.641 0.251 1.00 0.00 C ATOM 0 H VAL A 13 -1.214 -3.751 -1.269 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.014 -4.463 -0.755 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.358 -2.180 0.236 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.456 -2.724 2.458 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -4.191 -4.145 1.677 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.421 -3.974 1.727 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.402 -0.954 1.091 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.325 -2.131 0.302 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.375 -1.086 -0.684 1.00 0.00 H new ATOM 182 N LYS A 14 -4.738 -2.408 -2.321 1.00 0.00 N ATOM 183 CA LYS A 14 -5.110 -1.667 -3.521 1.00 0.00 C ATOM 184 C LYS A 14 -5.941 -0.439 -3.165 1.00 0.00 C ATOM 185 O LYS A 14 -6.747 -0.468 -2.233 1.00 0.00 O ATOM 186 CB LYS A 14 -5.894 -2.566 -4.478 1.00 0.00 C ATOM 187 CG LYS A 14 -6.368 -1.854 -5.733 1.00 0.00 C ATOM 188 CD LYS A 14 -7.629 -2.490 -6.294 1.00 0.00 C ATOM 189 CE LYS A 14 -7.720 -2.309 -7.802 1.00 0.00 C ATOM 190 NZ LYS A 14 -9.128 -2.369 -8.283 1.00 0.00 N ATOM 0 H LYS A 14 -5.482 -2.488 -1.628 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.195 -1.336 -4.012 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.267 -3.411 -4.765 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.758 -2.974 -3.954 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.558 -0.805 -5.507 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.581 -1.880 -6.486 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.640 -3.553 -6.053 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.504 -2.046 -5.819 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.282 -1.351 -8.080 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.134 -3.083 -8.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.148 -2.242 -9.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.539 -3.293 -8.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.682 -1.614 -7.830 1.00 0.00 H new ATOM 204 N THR A 15 -5.743 0.642 -3.915 1.00 0.00 N ATOM 205 CA THR A 15 -6.475 1.881 -3.678 1.00 0.00 C ATOM 206 C THR A 15 -7.884 1.805 -4.254 1.00 0.00 C ATOM 207 O THR A 15 -8.073 1.889 -5.467 1.00 0.00 O ATOM 208 CB THR A 15 -5.745 3.089 -4.293 1.00 0.00 C ATOM 209 OG1 THR A 15 -5.585 2.900 -5.703 1.00 0.00 O ATOM 210 CG2 THR A 15 -4.382 3.286 -3.645 1.00 0.00 C ATOM 0 H THR A 15 -5.082 0.684 -4.691 1.00 0.00 H new ATOM 0 HA THR A 15 -6.534 2.013 -2.598 1.00 0.00 H new ATOM 0 HB THR A 15 -6.348 3.979 -4.112 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.738 3.750 -6.166 1.00 0.00 H new ATOM 0 HG21 THR A 15 -3.885 4.145 -4.096 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.509 3.460 -2.576 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.774 2.394 -3.798 1.00 0.00 H new ATOM 218 N ILE A 16 -8.869 1.647 -3.377 1.00 0.00 N ATOM 219 CA ILE A 16 -10.262 1.562 -3.800 1.00 0.00 C ATOM 220 C ILE A 16 -10.853 2.950 -4.026 1.00 0.00 C ATOM 221 O ILE A 16 -11.953 3.088 -4.561 1.00 0.00 O ATOM 222 CB ILE A 16 -11.119 0.813 -2.763 1.00 0.00 C ATOM 223 CG1 ILE A 16 -10.827 1.333 -1.354 1.00 0.00 C ATOM 224 CG2 ILE A 16 -10.863 -0.684 -2.847 1.00 0.00 C ATOM 225 CD1 ILE A 16 -11.820 0.860 -0.317 1.00 0.00 C ATOM 0 H ILE A 16 -8.729 1.575 -2.369 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.275 1.008 -4.738 1.00 0.00 H new ATOM 0 HB ILE A 16 -12.171 0.994 -2.984 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -9.827 1.016 -1.059 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -10.824 2.423 -1.371 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -11.476 -1.200 -2.108 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -11.119 -1.042 -3.844 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.810 -0.885 -2.649 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -11.550 1.267 0.657 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -12.819 1.200 -0.589 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -11.807 -0.229 -0.271 1.00 0.00 H new ATOM 237 N TYR A 17 -10.115 3.975 -3.615 1.00 0.00 N ATOM 238 CA TYR A 17 -10.566 5.353 -3.771 1.00 0.00 C ATOM 239 C TYR A 17 -9.432 6.244 -4.269 1.00 0.00 C ATOM 240 O TYR A 17 -8.255 5.938 -4.076 1.00 0.00 O ATOM 241 CB TYR A 17 -11.106 5.888 -2.445 1.00 0.00 C ATOM 242 CG TYR A 17 -12.182 5.018 -1.834 1.00 0.00 C ATOM 243 CD1 TYR A 17 -13.228 4.530 -2.605 1.00 0.00 C ATOM 244 CD2 TYR A 17 -12.152 4.687 -0.485 1.00 0.00 C ATOM 245 CE1 TYR A 17 -14.213 3.735 -2.052 1.00 0.00 C ATOM 246 CE2 TYR A 17 -13.131 3.893 0.077 1.00 0.00 C ATOM 247 CZ TYR A 17 -14.161 3.419 -0.710 1.00 0.00 C ATOM 248 OH TYR A 17 -15.139 2.628 -0.153 1.00 0.00 O ATOM 0 H TYR A 17 -9.202 3.878 -3.171 1.00 0.00 H new ATOM 0 HA TYR A 17 -11.365 5.365 -4.512 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -10.282 5.982 -1.738 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -11.506 6.889 -2.603 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.273 4.776 -3.656 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -11.349 5.057 0.135 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -15.019 3.363 -2.667 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -13.091 3.644 1.127 1.00 0.00 H new ATOM 0 HH TYR A 17 -14.953 2.500 0.801 1.00 0.00 H new ATOM 258 N ASP A 18 -9.794 7.350 -4.910 1.00 0.00 N ATOM 259 CA ASP A 18 -8.809 8.289 -5.434 1.00 0.00 C ATOM 260 C ASP A 18 -8.398 9.297 -4.367 1.00 0.00 C ATOM 261 O ASP A 18 -9.240 9.811 -3.629 1.00 0.00 O ATOM 262 CB ASP A 18 -9.368 9.018 -6.656 1.00 0.00 C ATOM 263 CG ASP A 18 -10.320 8.155 -7.461 1.00 0.00 C ATOM 264 OD1 ASP A 18 -11.332 7.696 -6.892 1.00 0.00 O ATOM 265 OD2 ASP A 18 -10.053 7.939 -8.662 1.00 0.00 O ATOM 0 H ASP A 18 -10.763 7.618 -5.079 1.00 0.00 H new ATOM 0 HA ASP A 18 -7.926 7.723 -5.732 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -9.887 9.920 -6.331 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -8.543 9.336 -7.294 1.00 0.00 H new ATOM 270 N CYS A 19 -7.102 9.576 -4.292 1.00 0.00 N ATOM 271 CA CYS A 19 -6.579 10.523 -3.313 1.00 0.00 C ATOM 272 C CYS A 19 -5.508 11.413 -3.936 1.00 0.00 C ATOM 273 O CYS A 19 -5.075 11.182 -5.064 1.00 0.00 O ATOM 274 CB CYS A 19 -6.003 9.777 -2.108 1.00 0.00 C ATOM 275 SG CYS A 19 -6.087 10.702 -0.557 1.00 0.00 S ATOM 0 H CYS A 19 -6.394 9.160 -4.897 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.402 11.155 -2.980 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.539 8.836 -1.987 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.962 9.526 -2.313 1.00 0.00 H new ATOM 0 HG CYS A 19 -7.078 10.260 0.159 1.00 0.00 H new ATOM 281 N GLN A 20 -5.087 12.431 -3.192 1.00 0.00 N ATOM 282 CA GLN A 20 -4.069 13.357 -3.673 1.00 0.00 C ATOM 283 C GLN A 20 -3.185 13.837 -2.527 1.00 0.00 C ATOM 284 O GLN A 20 -3.667 14.442 -1.570 1.00 0.00 O ATOM 285 CB GLN A 20 -4.723 14.554 -4.364 1.00 0.00 C ATOM 286 CG GLN A 20 -3.869 15.164 -5.463 1.00 0.00 C ATOM 287 CD GLN A 20 -2.581 15.765 -4.936 1.00 0.00 C ATOM 288 OE1 GLN A 20 -1.522 15.139 -4.990 1.00 0.00 O ATOM 289 NE2 GLN A 20 -2.665 16.986 -4.421 1.00 0.00 N ATOM 0 H GLN A 20 -5.435 12.635 -2.255 1.00 0.00 H new ATOM 0 HA GLN A 20 -3.444 12.828 -4.393 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.677 14.241 -4.788 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.941 15.319 -3.618 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -3.632 14.398 -6.201 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -4.442 15.936 -5.977 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -3.563 17.468 -4.396 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -1.831 17.442 -4.050 1.00 0.00 H new ATOM 298 N ALA A 21 -1.888 13.563 -2.631 1.00 0.00 N ATOM 299 CA ALA A 21 -0.937 13.968 -1.604 1.00 0.00 C ATOM 300 C ALA A 21 -0.190 15.232 -2.015 1.00 0.00 C ATOM 301 O ALA A 21 0.320 15.327 -3.132 1.00 0.00 O ATOM 302 CB ALA A 21 0.045 12.842 -1.319 1.00 0.00 C ATOM 0 H ALA A 21 -1.473 13.062 -3.416 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.495 14.187 -0.694 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.749 13.159 -0.550 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.499 11.964 -0.973 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.590 12.595 -2.230 1.00 0.00 H new ATOM 308 N ASP A 22 -0.130 16.200 -1.108 1.00 0.00 N ATOM 309 CA ASP A 22 0.555 17.459 -1.377 1.00 0.00 C ATOM 310 C ASP A 22 2.004 17.401 -0.904 1.00 0.00 C ATOM 311 O ASP A 22 2.911 17.864 -1.593 1.00 0.00 O ATOM 312 CB ASP A 22 -0.173 18.617 -0.692 1.00 0.00 C ATOM 313 CG ASP A 22 -1.513 18.919 -1.333 1.00 0.00 C ATOM 314 OD1 ASP A 22 -2.296 17.969 -1.550 1.00 0.00 O ATOM 315 OD2 ASP A 22 -1.781 20.105 -1.618 1.00 0.00 O ATOM 0 H ASP A 22 -0.548 16.137 -0.179 1.00 0.00 H new ATOM 0 HA ASP A 22 0.550 17.624 -2.454 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.323 18.376 0.360 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.453 19.508 -0.729 1.00 0.00 H new ATOM 320 N ASN A 23 2.212 16.832 0.279 1.00 0.00 N ATOM 321 CA ASN A 23 3.551 16.714 0.846 1.00 0.00 C ATOM 322 C ASN A 23 4.303 15.541 0.226 1.00 0.00 C ATOM 323 O ASN A 23 3.731 14.747 -0.520 1.00 0.00 O ATOM 324 CB ASN A 23 3.471 16.539 2.364 1.00 0.00 C ATOM 325 CG ASN A 23 2.991 17.795 3.066 1.00 0.00 C ATOM 326 OD1 ASN A 23 2.045 17.755 3.854 1.00 0.00 O ATOM 327 ND2 ASN A 23 3.643 18.916 2.784 1.00 0.00 N ATOM 0 H ASN A 23 1.471 16.445 0.864 1.00 0.00 H new ATOM 0 HA ASN A 23 4.096 17.631 0.621 1.00 0.00 H new ATOM 0 HB2 ASN A 23 2.796 15.715 2.597 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.454 16.264 2.748 1.00 0.00 H new ATOM 0 HD21 ASN A 23 3.366 19.792 3.227 1.00 0.00 H new ATOM 0 HD22 ASN A 23 4.421 18.901 2.125 1.00 0.00 H new ATOM 334 N ASP A 24 5.590 15.438 0.541 1.00 0.00 N ATOM 335 CA ASP A 24 6.422 14.361 0.016 1.00 0.00 C ATOM 336 C ASP A 24 6.185 13.068 0.789 1.00 0.00 C ATOM 337 O ASP A 24 6.241 11.977 0.223 1.00 0.00 O ATOM 338 CB ASP A 24 7.899 14.750 0.086 1.00 0.00 C ATOM 339 CG ASP A 24 8.289 15.302 1.443 1.00 0.00 C ATOM 340 OD1 ASP A 24 8.097 16.516 1.667 1.00 0.00 O ATOM 341 OD2 ASP A 24 8.786 14.522 2.282 1.00 0.00 O ATOM 0 H ASP A 24 6.080 16.087 1.157 1.00 0.00 H new ATOM 0 HA ASP A 24 6.148 14.196 -1.026 1.00 0.00 H new ATOM 0 HB2 ASP A 24 8.512 13.877 -0.138 1.00 0.00 H new ATOM 0 HB3 ASP A 24 8.112 15.495 -0.681 1.00 0.00 H new ATOM 346 N ASP A 25 5.923 13.198 2.085 1.00 0.00 N ATOM 347 CA ASP A 25 5.679 12.038 2.936 1.00 0.00 C ATOM 348 C ASP A 25 4.443 11.274 2.471 1.00 0.00 C ATOM 349 O ASP A 25 4.451 10.046 2.404 1.00 0.00 O ATOM 350 CB ASP A 25 5.506 12.475 4.391 1.00 0.00 C ATOM 351 CG ASP A 25 4.742 13.779 4.518 1.00 0.00 C ATOM 352 OD1 ASP A 25 3.511 13.769 4.302 1.00 0.00 O ATOM 353 OD2 ASP A 25 5.374 14.809 4.834 1.00 0.00 O ATOM 0 H ASP A 25 5.874 14.094 2.569 1.00 0.00 H new ATOM 0 HA ASP A 25 6.542 11.376 2.863 1.00 0.00 H new ATOM 0 HB2 ASP A 25 4.981 11.695 4.942 1.00 0.00 H new ATOM 0 HB3 ASP A 25 6.487 12.586 4.853 1.00 0.00 H new ATOM 358 N GLU A 26 3.384 12.010 2.150 1.00 0.00 N ATOM 359 CA GLU A 26 2.141 11.401 1.694 1.00 0.00 C ATOM 360 C GLU A 26 2.273 10.906 0.257 1.00 0.00 C ATOM 361 O GLU A 26 2.674 11.655 -0.636 1.00 0.00 O ATOM 362 CB GLU A 26 0.987 12.401 1.796 1.00 0.00 C ATOM 363 CG GLU A 26 0.400 12.513 3.193 1.00 0.00 C ATOM 364 CD GLU A 26 -0.245 13.862 3.449 1.00 0.00 C ATOM 365 OE1 GLU A 26 0.327 14.884 3.016 1.00 0.00 O ATOM 366 OE2 GLU A 26 -1.322 13.895 4.080 1.00 0.00 O ATOM 0 H GLU A 26 3.362 13.029 2.197 1.00 0.00 H new ATOM 0 HA GLU A 26 1.929 10.547 2.337 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.339 13.383 1.479 1.00 0.00 H new ATOM 0 HB3 GLU A 26 0.199 12.106 1.103 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -0.342 11.727 3.335 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.187 12.345 3.928 1.00 0.00 H new ATOM 373 N LEU A 27 1.934 9.640 0.039 1.00 0.00 N ATOM 374 CA LEU A 27 2.015 9.044 -1.289 1.00 0.00 C ATOM 375 C LEU A 27 0.791 9.404 -2.124 1.00 0.00 C ATOM 376 O LEU A 27 -0.340 9.357 -1.641 1.00 0.00 O ATOM 377 CB LEU A 27 2.142 7.523 -1.181 1.00 0.00 C ATOM 378 CG LEU A 27 2.189 6.757 -2.503 1.00 0.00 C ATOM 379 CD1 LEU A 27 3.476 7.063 -3.252 1.00 0.00 C ATOM 380 CD2 LEU A 27 2.056 5.261 -2.258 1.00 0.00 C ATOM 0 H LEU A 27 1.600 9.007 0.766 1.00 0.00 H new ATOM 0 HA LEU A 27 2.900 9.443 -1.784 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.047 7.293 -0.619 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.301 7.149 -0.597 1.00 0.00 H new ATOM 0 HG LEU A 27 1.349 7.081 -3.118 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.491 6.509 -4.190 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.530 8.131 -3.461 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.330 6.769 -2.643 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.092 4.732 -3.210 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.875 4.922 -1.624 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.106 5.056 -1.764 1.00 0.00 H new ATOM 392 N THR A 28 1.025 9.766 -3.383 1.00 0.00 N ATOM 393 CA THR A 28 -0.058 10.134 -4.286 1.00 0.00 C ATOM 394 C THR A 28 -0.506 8.941 -5.122 1.00 0.00 C ATOM 395 O THR A 28 0.296 8.327 -5.826 1.00 0.00 O ATOM 396 CB THR A 28 0.361 11.279 -5.227 1.00 0.00 C ATOM 397 OG1 THR A 28 1.009 12.315 -4.481 1.00 0.00 O ATOM 398 CG2 THR A 28 -0.847 11.851 -5.955 1.00 0.00 C ATOM 0 H THR A 28 1.955 9.812 -3.799 1.00 0.00 H new ATOM 0 HA THR A 28 -0.888 10.470 -3.665 1.00 0.00 H new ATOM 0 HB THR A 28 1.054 10.877 -5.966 1.00 0.00 H new ATOM 0 HG1 THR A 28 1.273 13.038 -5.087 1.00 0.00 H new ATOM 0 HG21 THR A 28 -0.526 12.658 -6.614 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.321 11.067 -6.546 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.560 12.238 -5.228 1.00 0.00 H new ATOM 406 N PHE A 29 -1.794 8.618 -5.042 1.00 0.00 N ATOM 407 CA PHE A 29 -2.348 7.497 -5.792 1.00 0.00 C ATOM 408 C PHE A 29 -3.772 7.800 -6.246 1.00 0.00 C ATOM 409 O PHE A 29 -4.342 8.834 -5.893 1.00 0.00 O ATOM 410 CB PHE A 29 -2.330 6.227 -4.940 1.00 0.00 C ATOM 411 CG PHE A 29 -3.123 6.347 -3.669 1.00 0.00 C ATOM 412 CD1 PHE A 29 -4.487 6.102 -3.662 1.00 0.00 C ATOM 413 CD2 PHE A 29 -2.504 6.703 -2.482 1.00 0.00 C ATOM 414 CE1 PHE A 29 -5.219 6.214 -2.494 1.00 0.00 C ATOM 415 CE2 PHE A 29 -3.230 6.815 -1.311 1.00 0.00 C ATOM 416 CZ PHE A 29 -4.589 6.568 -1.317 1.00 0.00 C ATOM 0 H PHE A 29 -2.472 9.117 -4.466 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.729 7.340 -6.675 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.725 5.399 -5.528 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.298 5.979 -4.693 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -4.984 5.821 -4.579 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.441 6.895 -2.471 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -6.282 6.025 -2.502 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.735 7.095 -0.393 1.00 0.00 H new ATOM 0 HZ PHE A 29 -5.158 6.652 -0.403 1.00 0.00 H new ATOM 426 N ILE A 30 -4.343 6.891 -7.030 1.00 0.00 N ATOM 427 CA ILE A 30 -5.700 7.059 -7.532 1.00 0.00 C ATOM 428 C ILE A 30 -6.433 5.724 -7.595 1.00 0.00 C ATOM 429 O ILE A 30 -5.811 4.669 -7.717 1.00 0.00 O ATOM 430 CB ILE A 30 -5.708 7.702 -8.932 1.00 0.00 C ATOM 431 CG1 ILE A 30 -4.919 6.839 -9.917 1.00 0.00 C ATOM 432 CG2 ILE A 30 -5.131 9.109 -8.872 1.00 0.00 C ATOM 433 CD1 ILE A 30 -5.389 6.971 -11.349 1.00 0.00 C ATOM 0 H ILE A 30 -3.886 6.030 -7.331 1.00 0.00 H new ATOM 0 HA ILE A 30 -6.214 7.720 -6.834 1.00 0.00 H new ATOM 0 HB ILE A 30 -6.739 7.768 -9.280 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -3.865 7.112 -9.863 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -4.994 5.795 -9.613 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -5.143 9.550 -9.869 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -5.731 9.720 -8.197 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -4.105 9.066 -8.507 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -4.784 6.331 -11.991 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.434 6.670 -11.418 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -5.288 8.007 -11.671 1.00 0.00 H new ATOM 445 N GLU A 31 -7.759 5.778 -7.513 1.00 0.00 N ATOM 446 CA GLU A 31 -8.576 4.571 -7.561 1.00 0.00 C ATOM 447 C GLU A 31 -8.085 3.625 -8.653 1.00 0.00 C ATOM 448 O GLU A 31 -8.081 3.971 -9.834 1.00 0.00 O ATOM 449 CB GLU A 31 -10.044 4.931 -7.804 1.00 0.00 C ATOM 450 CG GLU A 31 -10.971 3.728 -7.820 1.00 0.00 C ATOM 451 CD GLU A 31 -12.233 3.974 -8.626 1.00 0.00 C ATOM 452 OE1 GLU A 31 -12.180 3.845 -9.866 1.00 0.00 O ATOM 453 OE2 GLU A 31 -13.272 4.296 -8.013 1.00 0.00 O ATOM 0 H GLU A 31 -8.290 6.643 -7.413 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.488 4.065 -6.600 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -10.373 5.622 -7.028 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -10.128 5.456 -8.755 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.441 2.871 -8.235 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -11.243 3.470 -6.796 1.00 0.00 H new ATOM 460 N GLY A 32 -7.672 2.428 -8.249 1.00 0.00 N ATOM 461 CA GLY A 32 -7.184 1.450 -9.204 1.00 0.00 C ATOM 462 C GLY A 32 -5.670 1.356 -9.216 1.00 0.00 C ATOM 463 O GLY A 32 -5.056 1.304 -10.281 1.00 0.00 O ATOM 0 H GLY A 32 -7.667 2.118 -7.277 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.604 0.473 -8.965 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.537 1.713 -10.201 1.00 0.00 H new ATOM 467 N GLU A 33 -5.071 1.338 -8.030 1.00 0.00 N ATOM 468 CA GLU A 33 -3.620 1.253 -7.910 1.00 0.00 C ATOM 469 C GLU A 33 -3.221 0.223 -6.857 1.00 0.00 C ATOM 470 O GLU A 33 -4.028 -0.162 -6.011 1.00 0.00 O ATOM 471 CB GLU A 33 -3.034 2.620 -7.551 1.00 0.00 C ATOM 472 CG GLU A 33 -3.166 3.650 -8.660 1.00 0.00 C ATOM 473 CD GLU A 33 -2.364 3.283 -9.894 1.00 0.00 C ATOM 474 OE1 GLU A 33 -1.147 3.564 -9.915 1.00 0.00 O ATOM 475 OE2 GLU A 33 -2.952 2.716 -10.838 1.00 0.00 O ATOM 0 H GLU A 33 -5.567 1.381 -7.140 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.219 0.937 -8.873 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.532 2.996 -6.657 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.980 2.500 -7.302 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.217 3.754 -8.931 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.835 4.621 -8.291 1.00 0.00 H new ATOM 482 N VAL A 34 -1.968 -0.220 -6.916 1.00 0.00 N ATOM 483 CA VAL A 34 -1.460 -1.205 -5.968 1.00 0.00 C ATOM 484 C VAL A 34 -0.315 -0.631 -5.140 1.00 0.00 C ATOM 485 O VAL A 34 0.561 0.055 -5.668 1.00 0.00 O ATOM 486 CB VAL A 34 -0.973 -2.476 -6.687 1.00 0.00 C ATOM 487 CG1 VAL A 34 -0.492 -3.508 -5.678 1.00 0.00 C ATOM 488 CG2 VAL A 34 -2.076 -3.048 -7.563 1.00 0.00 C ATOM 0 H VAL A 34 -1.287 0.088 -7.610 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.287 -1.465 -5.307 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.133 -2.211 -7.329 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.151 -4.400 -6.204 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.332 -3.093 -5.097 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.311 -3.772 -5.009 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.714 -3.946 -8.064 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.938 -3.299 -6.945 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.368 -2.309 -8.309 1.00 0.00 H new ATOM 498 N ILE A 35 -0.330 -0.916 -3.843 1.00 0.00 N ATOM 499 CA ILE A 35 0.708 -0.429 -2.942 1.00 0.00 C ATOM 500 C ILE A 35 1.332 -1.575 -2.153 1.00 0.00 C ATOM 501 O ILE A 35 0.671 -2.569 -1.854 1.00 0.00 O ATOM 502 CB ILE A 35 0.153 0.616 -1.957 1.00 0.00 C ATOM 503 CG1 ILE A 35 -0.484 1.780 -2.718 1.00 0.00 C ATOM 504 CG2 ILE A 35 1.260 1.119 -1.040 1.00 0.00 C ATOM 505 CD1 ILE A 35 -1.452 2.590 -1.884 1.00 0.00 C ATOM 0 H ILE A 35 -1.049 -1.482 -3.392 1.00 0.00 H new ATOM 0 HA ILE A 35 1.472 0.039 -3.563 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.615 0.144 -1.344 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.304 2.437 -3.086 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -1.007 1.390 -3.591 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.853 1.857 -0.349 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.673 0.283 -0.476 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.048 1.577 -1.638 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -1.865 3.398 -2.488 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -2.260 1.946 -1.537 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.929 3.010 -1.025 1.00 0.00 H new ATOM 517 N ILE A 36 2.610 -1.428 -1.819 1.00 0.00 N ATOM 518 CA ILE A 36 3.323 -2.449 -1.063 1.00 0.00 C ATOM 519 C ILE A 36 3.716 -1.936 0.319 1.00 0.00 C ATOM 520 O ILE A 36 4.628 -1.120 0.453 1.00 0.00 O ATOM 521 CB ILE A 36 4.590 -2.917 -1.804 1.00 0.00 C ATOM 522 CG1 ILE A 36 4.223 -3.488 -3.175 1.00 0.00 C ATOM 523 CG2 ILE A 36 5.336 -3.953 -0.976 1.00 0.00 C ATOM 524 CD1 ILE A 36 3.615 -4.872 -3.111 1.00 0.00 C ATOM 0 H ILE A 36 3.172 -0.612 -2.060 1.00 0.00 H new ATOM 0 HA ILE A 36 2.643 -3.294 -0.955 1.00 0.00 H new ATOM 0 HB ILE A 36 5.245 -2.058 -1.952 1.00 0.00 H new ATOM 0 HG12 ILE A 36 3.520 -2.814 -3.664 1.00 0.00 H new ATOM 0 HG13 ILE A 36 5.118 -3.522 -3.797 1.00 0.00 H new ATOM 0 HG21 ILE A 36 6.229 -4.274 -1.513 1.00 0.00 H new ATOM 0 HG22 ILE A 36 5.625 -3.516 -0.020 1.00 0.00 H new ATOM 0 HG23 ILE A 36 4.689 -4.813 -0.801 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.380 -5.213 -4.119 1.00 0.00 H new ATOM 0 HD12 ILE A 36 4.324 -5.560 -2.651 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.702 -4.841 -2.516 1.00 0.00 H new ATOM 536 N VAL A 37 3.022 -2.421 1.344 1.00 0.00 N ATOM 537 CA VAL A 37 3.300 -2.013 2.716 1.00 0.00 C ATOM 538 C VAL A 37 4.624 -2.592 3.203 1.00 0.00 C ATOM 539 O VAL A 37 4.763 -3.805 3.365 1.00 0.00 O ATOM 540 CB VAL A 37 2.176 -2.456 3.671 1.00 0.00 C ATOM 541 CG1 VAL A 37 2.391 -1.867 5.057 1.00 0.00 C ATOM 542 CG2 VAL A 37 0.818 -2.055 3.117 1.00 0.00 C ATOM 0 H VAL A 37 2.264 -3.097 1.250 1.00 0.00 H new ATOM 0 HA VAL A 37 3.360 -0.925 2.718 1.00 0.00 H new ATOM 0 HB VAL A 37 2.201 -3.542 3.756 1.00 0.00 H new ATOM 0 HG11 VAL A 37 1.587 -2.191 5.719 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.347 -2.209 5.453 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.393 -0.779 4.994 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.035 -2.376 3.805 1.00 0.00 H new ATOM 0 HG22 VAL A 37 0.778 -0.972 3.001 1.00 0.00 H new ATOM 0 HG23 VAL A 37 0.666 -2.529 2.147 1.00 0.00 H new ATOM 552 N THR A 38 5.597 -1.715 3.437 1.00 0.00 N ATOM 553 CA THR A 38 6.910 -2.138 3.906 1.00 0.00 C ATOM 554 C THR A 38 7.258 -1.478 5.235 1.00 0.00 C ATOM 555 O THR A 38 8.045 -2.010 6.016 1.00 0.00 O ATOM 556 CB THR A 38 8.007 -1.806 2.877 1.00 0.00 C ATOM 557 OG1 THR A 38 8.008 -0.401 2.598 1.00 0.00 O ATOM 558 CG2 THR A 38 7.793 -2.584 1.587 1.00 0.00 C ATOM 0 H THR A 38 5.499 -0.708 3.309 1.00 0.00 H new ATOM 0 HA THR A 38 6.865 -3.219 4.042 1.00 0.00 H new ATOM 0 HB THR A 38 8.970 -2.093 3.300 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.709 -0.198 1.944 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.580 -2.333 0.876 1.00 0.00 H new ATOM 0 HG22 THR A 38 7.822 -3.653 1.798 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.823 -2.324 1.162 1.00 0.00 H new ATOM 566 N GLY A 39 6.665 -0.314 5.486 1.00 0.00 N ATOM 567 CA GLY A 39 6.925 0.399 6.722 1.00 0.00 C ATOM 568 C GLY A 39 5.654 0.873 7.397 1.00 0.00 C ATOM 569 O GLY A 39 5.570 2.018 7.842 1.00 0.00 O ATOM 0 H GLY A 39 6.009 0.147 4.855 1.00 0.00 H new ATOM 0 HA2 GLY A 39 7.474 -0.251 7.404 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.564 1.257 6.515 1.00 0.00 H new ATOM 573 N GLU A 40 4.661 -0.007 7.471 1.00 0.00 N ATOM 574 CA GLU A 40 3.386 0.331 8.094 1.00 0.00 C ATOM 575 C GLU A 40 3.602 1.100 9.394 1.00 0.00 C ATOM 576 O GLU A 40 4.357 0.667 10.264 1.00 0.00 O ATOM 577 CB GLU A 40 2.576 -0.937 8.368 1.00 0.00 C ATOM 578 CG GLU A 40 3.224 -1.868 9.379 1.00 0.00 C ATOM 579 CD GLU A 40 4.674 -2.166 9.051 1.00 0.00 C ATOM 580 OE1 GLU A 40 4.921 -3.047 8.200 1.00 0.00 O ATOM 581 OE2 GLU A 40 5.563 -1.519 9.644 1.00 0.00 O ATOM 0 H GLU A 40 4.714 -0.959 7.108 1.00 0.00 H new ATOM 0 HA GLU A 40 2.831 0.967 7.404 1.00 0.00 H new ATOM 0 HB2 GLU A 40 1.587 -0.655 8.729 1.00 0.00 H new ATOM 0 HB3 GLU A 40 2.432 -1.475 7.431 1.00 0.00 H new ATOM 0 HG2 GLU A 40 3.164 -1.420 10.371 1.00 0.00 H new ATOM 0 HG3 GLU A 40 2.664 -2.803 9.418 1.00 0.00 H new ATOM 588 N GLU A 41 2.936 2.244 9.516 1.00 0.00 N ATOM 589 CA GLU A 41 3.057 3.074 10.708 1.00 0.00 C ATOM 590 C GLU A 41 2.105 2.598 11.802 1.00 0.00 C ATOM 591 O GLU A 41 2.534 2.058 12.822 1.00 0.00 O ATOM 592 CB GLU A 41 2.769 4.538 10.369 1.00 0.00 C ATOM 593 CG GLU A 41 3.994 5.307 9.903 1.00 0.00 C ATOM 594 CD GLU A 41 5.073 5.385 10.965 1.00 0.00 C ATOM 595 OE1 GLU A 41 4.803 5.955 12.042 1.00 0.00 O ATOM 596 OE2 GLU A 41 6.187 4.878 10.719 1.00 0.00 O ATOM 0 H GLU A 41 2.308 2.617 8.804 1.00 0.00 H new ATOM 0 HA GLU A 41 4.079 2.988 11.076 1.00 0.00 H new ATOM 0 HB2 GLU A 41 2.007 4.579 9.591 1.00 0.00 H new ATOM 0 HB3 GLU A 41 2.354 5.031 11.248 1.00 0.00 H new ATOM 0 HG2 GLU A 41 4.401 4.829 9.012 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.698 6.316 9.617 1.00 0.00 H new ATOM 603 N ASP A 42 0.810 2.802 11.582 1.00 0.00 N ATOM 604 CA ASP A 42 -0.204 2.394 12.547 1.00 0.00 C ATOM 605 C ASP A 42 -1.264 1.521 11.883 1.00 0.00 C ATOM 606 O ASP A 42 -1.178 1.219 10.694 1.00 0.00 O ATOM 607 CB ASP A 42 -0.860 3.622 13.180 1.00 0.00 C ATOM 608 CG ASP A 42 0.143 4.517 13.882 1.00 0.00 C ATOM 609 OD1 ASP A 42 1.125 4.931 13.231 1.00 0.00 O ATOM 610 OD2 ASP A 42 -0.053 4.802 15.082 1.00 0.00 O ATOM 0 H ASP A 42 0.438 3.248 10.743 1.00 0.00 H new ATOM 0 HA ASP A 42 0.285 1.811 13.327 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.375 4.194 12.408 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -1.617 3.298 13.895 1.00 0.00 H new ATOM 615 N GLN A 43 -2.263 1.118 12.662 1.00 0.00 N ATOM 616 CA GLN A 43 -3.339 0.278 12.151 1.00 0.00 C ATOM 617 C GLN A 43 -4.281 1.081 11.261 1.00 0.00 C ATOM 618 O GLN A 43 -5.237 0.540 10.705 1.00 0.00 O ATOM 619 CB GLN A 43 -4.120 -0.348 13.307 1.00 0.00 C ATOM 620 CG GLN A 43 -3.257 -1.172 14.250 1.00 0.00 C ATOM 621 CD GLN A 43 -2.530 -0.318 15.271 1.00 0.00 C ATOM 622 OE1 GLN A 43 -2.785 0.881 15.389 1.00 0.00 O ATOM 623 NE2 GLN A 43 -1.620 -0.933 16.016 1.00 0.00 N ATOM 0 H GLN A 43 -2.349 1.360 13.649 1.00 0.00 H new ATOM 0 HA GLN A 43 -2.892 -0.516 11.553 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -4.610 0.444 13.874 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -4.907 -0.983 12.901 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -3.883 -1.898 14.769 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -2.528 -1.737 13.669 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -1.441 -1.928 15.884 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -1.100 -0.410 16.720 1.00 0.00 H new ATOM 632 N GLU A 44 -4.006 2.375 11.132 1.00 0.00 N ATOM 633 CA GLU A 44 -4.830 3.253 10.310 1.00 0.00 C ATOM 634 C GLU A 44 -4.018 3.844 9.161 1.00 0.00 C ATOM 635 O GLU A 44 -4.563 4.177 8.108 1.00 0.00 O ATOM 636 CB GLU A 44 -5.422 4.377 11.162 1.00 0.00 C ATOM 637 CG GLU A 44 -6.395 3.890 12.222 1.00 0.00 C ATOM 638 CD GLU A 44 -7.526 3.062 11.641 1.00 0.00 C ATOM 639 OE1 GLU A 44 -7.867 3.274 10.459 1.00 0.00 O ATOM 640 OE2 GLU A 44 -8.067 2.204 12.369 1.00 0.00 O ATOM 0 H GLU A 44 -3.219 2.838 11.586 1.00 0.00 H new ATOM 0 HA GLU A 44 -5.642 2.659 9.890 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.611 4.919 11.647 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -5.933 5.085 10.510 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -5.856 3.295 12.959 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -6.812 4.748 12.749 1.00 0.00 H new ATOM 647 N TRP A 45 -2.713 3.972 9.371 1.00 0.00 N ATOM 648 CA TRP A 45 -1.825 4.524 8.355 1.00 0.00 C ATOM 649 C TRP A 45 -0.683 3.561 8.048 1.00 0.00 C ATOM 650 O TRP A 45 -0.009 3.076 8.957 1.00 0.00 O ATOM 651 CB TRP A 45 -1.264 5.870 8.814 1.00 0.00 C ATOM 652 CG TRP A 45 -2.303 6.948 8.901 1.00 0.00 C ATOM 653 CD1 TRP A 45 -3.164 7.175 9.935 1.00 0.00 C ATOM 654 CD2 TRP A 45 -2.590 7.943 7.911 1.00 0.00 C ATOM 655 NE1 TRP A 45 -3.969 8.252 9.650 1.00 0.00 N ATOM 656 CE2 TRP A 45 -3.636 8.740 8.414 1.00 0.00 C ATOM 657 CE3 TRP A 45 -2.064 8.239 6.651 1.00 0.00 C ATOM 658 CZ2 TRP A 45 -4.165 9.812 7.699 1.00 0.00 C ATOM 659 CZ3 TRP A 45 -2.590 9.302 5.942 1.00 0.00 C ATOM 660 CH2 TRP A 45 -3.631 10.079 6.468 1.00 0.00 C ATOM 0 H TRP A 45 -2.246 3.701 10.236 1.00 0.00 H new ATOM 0 HA TRP A 45 -2.405 4.672 7.444 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -0.796 5.747 9.791 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -0.482 6.184 8.123 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -3.207 6.594 10.844 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -4.696 8.627 10.259 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -1.260 7.647 6.238 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -4.968 10.411 8.102 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -2.192 9.538 4.966 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -4.019 10.905 5.890 1.00 0.00 H new ATOM 671 N TRP A 46 -0.472 3.290 6.766 1.00 0.00 N ATOM 672 CA TRP A 46 0.590 2.385 6.342 1.00 0.00 C ATOM 673 C TRP A 46 1.528 3.071 5.355 1.00 0.00 C ATOM 674 O TRP A 46 1.190 4.106 4.780 1.00 0.00 O ATOM 675 CB TRP A 46 -0.007 1.127 5.707 1.00 0.00 C ATOM 676 CG TRP A 46 -0.640 0.204 6.702 1.00 0.00 C ATOM 677 CD1 TRP A 46 -0.468 0.215 8.057 1.00 0.00 C ATOM 678 CD2 TRP A 46 -1.546 -0.869 6.420 1.00 0.00 C ATOM 679 NE1 TRP A 46 -1.211 -0.785 8.634 1.00 0.00 N ATOM 680 CE2 TRP A 46 -1.882 -1.465 7.652 1.00 0.00 C ATOM 681 CE3 TRP A 46 -2.106 -1.384 5.249 1.00 0.00 C ATOM 682 CZ2 TRP A 46 -2.753 -2.548 7.742 1.00 0.00 C ATOM 683 CZ3 TRP A 46 -2.970 -2.459 5.340 1.00 0.00 C ATOM 684 CH2 TRP A 46 -3.287 -3.031 6.579 1.00 0.00 C ATOM 0 H TRP A 46 -1.022 3.683 6.002 1.00 0.00 H new ATOM 0 HA TRP A 46 1.165 2.101 7.223 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -0.753 1.420 4.968 1.00 0.00 H new ATOM 0 HB3 TRP A 46 0.777 0.591 5.173 1.00 0.00 H new ATOM 0 HD1 TRP A 46 0.160 0.909 8.596 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -1.256 -0.989 9.632 1.00 0.00 H new ATOM 0 HE3 TRP A 46 -1.868 -0.950 4.289 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 -2.998 -2.991 8.696 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 -3.408 -2.865 4.440 1.00 0.00 H new ATOM 0 HH2 TRP A 46 -3.966 -3.870 6.617 1.00 0.00 H new ATOM 695 N ILE A 47 2.707 2.488 5.162 1.00 0.00 N ATOM 696 CA ILE A 47 3.692 3.044 4.242 1.00 0.00 C ATOM 697 C ILE A 47 4.111 2.015 3.198 1.00 0.00 C ATOM 698 O ILE A 47 4.486 0.892 3.533 1.00 0.00 O ATOM 699 CB ILE A 47 4.944 3.538 4.992 1.00 0.00 C ATOM 700 CG1 ILE A 47 4.545 4.452 6.151 1.00 0.00 C ATOM 701 CG2 ILE A 47 5.880 4.264 4.037 1.00 0.00 C ATOM 702 CD1 ILE A 47 5.717 4.918 6.986 1.00 0.00 C ATOM 0 H ILE A 47 3.003 1.631 5.630 1.00 0.00 H new ATOM 0 HA ILE A 47 3.218 3.890 3.744 1.00 0.00 H new ATOM 0 HB ILE A 47 5.469 2.674 5.400 1.00 0.00 H new ATOM 0 HG12 ILE A 47 4.024 5.323 5.753 1.00 0.00 H new ATOM 0 HG13 ILE A 47 3.840 3.924 6.793 1.00 0.00 H new ATOM 0 HG21 ILE A 47 6.760 4.607 4.581 1.00 0.00 H new ATOM 0 HG22 ILE A 47 6.187 3.585 3.242 1.00 0.00 H new ATOM 0 HG23 ILE A 47 5.364 5.121 3.603 1.00 0.00 H new ATOM 0 HD11 ILE A 47 5.358 5.562 7.789 1.00 0.00 H new ATOM 0 HD12 ILE A 47 6.226 4.054 7.414 1.00 0.00 H new ATOM 0 HD13 ILE A 47 6.413 5.474 6.358 1.00 0.00 H new ATOM 714 N GLY A 48 4.046 2.407 1.929 1.00 0.00 N ATOM 715 CA GLY A 48 4.423 1.509 0.854 1.00 0.00 C ATOM 716 C GLY A 48 4.744 2.245 -0.431 1.00 0.00 C ATOM 717 O GLY A 48 4.583 3.463 -0.514 1.00 0.00 O ATOM 0 H GLY A 48 3.739 3.331 1.627 1.00 0.00 H new ATOM 0 HA2 GLY A 48 5.290 0.924 1.161 1.00 0.00 H new ATOM 0 HA3 GLY A 48 3.612 0.804 0.672 1.00 0.00 H new ATOM 721 N HIS A 49 5.201 1.505 -1.437 1.00 0.00 N ATOM 722 CA HIS A 49 5.547 2.096 -2.725 1.00 0.00 C ATOM 723 C HIS A 49 4.769 1.428 -3.855 1.00 0.00 C ATOM 724 O HIS A 49 4.530 0.221 -3.828 1.00 0.00 O ATOM 725 CB HIS A 49 7.049 1.970 -2.980 1.00 0.00 C ATOM 726 CG HIS A 49 7.571 0.576 -2.813 1.00 0.00 C ATOM 727 ND1 HIS A 49 7.036 -0.511 -3.472 1.00 0.00 N ATOM 728 CD2 HIS A 49 8.586 0.095 -2.058 1.00 0.00 C ATOM 729 CE1 HIS A 49 7.699 -1.601 -3.127 1.00 0.00 C ATOM 730 NE2 HIS A 49 8.644 -1.260 -2.271 1.00 0.00 N ATOM 0 H HIS A 49 5.340 0.496 -1.385 1.00 0.00 H new ATOM 0 HA HIS A 49 5.278 3.152 -2.697 1.00 0.00 H new ATOM 0 HB2 HIS A 49 7.267 2.312 -3.992 1.00 0.00 H new ATOM 0 HB3 HIS A 49 7.582 2.633 -2.298 1.00 0.00 H new ATOM 0 HD1 HIS A 49 6.252 -0.479 -4.123 1.00 0.00 H new ATOM 0 HD2 HIS A 49 9.230 0.670 -1.409 1.00 0.00 H new ATOM 0 HE1 HIS A 49 7.501 -2.601 -3.485 1.00 0.00 H new ATOM 739 N ILE A 50 4.376 2.222 -4.846 1.00 0.00 N ATOM 740 CA ILE A 50 3.627 1.707 -5.984 1.00 0.00 C ATOM 741 C ILE A 50 4.352 0.533 -6.635 1.00 0.00 C ATOM 742 O ILE A 50 5.443 0.692 -7.180 1.00 0.00 O ATOM 743 CB ILE A 50 3.390 2.801 -7.044 1.00 0.00 C ATOM 744 CG1 ILE A 50 2.611 3.969 -6.436 1.00 0.00 C ATOM 745 CG2 ILE A 50 2.647 2.226 -8.241 1.00 0.00 C ATOM 746 CD1 ILE A 50 1.285 3.563 -5.833 1.00 0.00 C ATOM 0 H ILE A 50 4.564 3.224 -4.883 1.00 0.00 H new ATOM 0 HA ILE A 50 2.664 1.369 -5.601 1.00 0.00 H new ATOM 0 HB ILE A 50 4.356 3.172 -7.386 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.222 4.441 -5.666 1.00 0.00 H new ATOM 0 HG13 ILE A 50 2.436 4.719 -7.207 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.487 3.010 -8.981 1.00 0.00 H new ATOM 0 HG22 ILE A 50 3.237 1.424 -8.684 1.00 0.00 H new ATOM 0 HG23 ILE A 50 1.684 1.832 -7.916 1.00 0.00 H new ATOM 0 HD11 ILE A 50 0.788 4.442 -5.421 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.656 3.118 -6.604 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.454 2.836 -5.039 1.00 0.00 H new ATOM 758 N GLU A 51 3.734 -0.643 -6.576 1.00 0.00 N ATOM 759 CA GLU A 51 4.321 -1.843 -7.160 1.00 0.00 C ATOM 760 C GLU A 51 5.103 -1.505 -8.426 1.00 0.00 C ATOM 761 O GLU A 51 6.259 -1.898 -8.578 1.00 0.00 O ATOM 762 CB GLU A 51 3.230 -2.867 -7.479 1.00 0.00 C ATOM 763 CG GLU A 51 3.744 -4.293 -7.583 1.00 0.00 C ATOM 764 CD GLU A 51 4.812 -4.452 -8.648 1.00 0.00 C ATOM 765 OE1 GLU A 51 4.704 -3.785 -9.698 1.00 0.00 O ATOM 766 OE2 GLU A 51 5.755 -5.241 -8.431 1.00 0.00 O ATOM 0 H GLU A 51 2.828 -0.790 -6.130 1.00 0.00 H new ATOM 0 HA GLU A 51 5.010 -2.271 -6.432 1.00 0.00 H new ATOM 0 HB2 GLU A 51 2.464 -2.822 -6.705 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.750 -2.593 -8.419 1.00 0.00 H new ATOM 0 HG2 GLU A 51 4.149 -4.600 -6.619 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.911 -4.960 -7.806 1.00 0.00 H new ATOM 773 N GLY A 52 4.463 -0.773 -9.332 1.00 0.00 N ATOM 774 CA GLY A 52 5.113 -0.395 -10.574 1.00 0.00 C ATOM 775 C GLY A 52 6.138 0.704 -10.380 1.00 0.00 C ATOM 776 O GLY A 52 7.260 0.610 -10.878 1.00 0.00 O ATOM 0 H GLY A 52 3.506 -0.435 -9.229 1.00 0.00 H new ATOM 0 HA2 GLY A 52 5.600 -1.269 -11.007 1.00 0.00 H new ATOM 0 HA3 GLY A 52 4.360 -0.063 -11.288 1.00 0.00 H new ATOM 780 N GLN A 53 5.754 1.749 -9.655 1.00 0.00 N ATOM 781 CA GLN A 53 6.649 2.871 -9.398 1.00 0.00 C ATOM 782 C GLN A 53 7.170 2.837 -7.965 1.00 0.00 C ATOM 783 O GLN A 53 6.514 3.293 -7.028 1.00 0.00 O ATOM 784 CB GLN A 53 5.928 4.195 -9.659 1.00 0.00 C ATOM 785 CG GLN A 53 6.021 4.664 -11.102 1.00 0.00 C ATOM 786 CD GLN A 53 5.184 3.821 -12.045 1.00 0.00 C ATOM 787 OE1 GLN A 53 5.660 2.826 -12.593 1.00 0.00 O ATOM 788 NE2 GLN A 53 3.931 4.214 -12.237 1.00 0.00 N ATOM 0 H GLN A 53 4.829 1.842 -9.235 1.00 0.00 H new ATOM 0 HA GLN A 53 7.499 2.787 -10.075 1.00 0.00 H new ATOM 0 HB2 GLN A 53 4.878 4.087 -9.388 1.00 0.00 H new ATOM 0 HB3 GLN A 53 6.348 4.962 -9.008 1.00 0.00 H new ATOM 0 HG2 GLN A 53 5.696 5.703 -11.164 1.00 0.00 H new ATOM 0 HG3 GLN A 53 7.062 4.636 -11.423 1.00 0.00 H new ATOM 0 HE21 GLN A 53 3.579 5.045 -11.762 1.00 0.00 H new ATOM 0 HE22 GLN A 53 3.320 3.685 -12.860 1.00 0.00 H new ATOM 797 N PRO A 54 8.378 2.281 -7.788 1.00 0.00 N ATOM 798 CA PRO A 54 9.014 2.173 -6.471 1.00 0.00 C ATOM 799 C PRO A 54 9.449 3.528 -5.924 1.00 0.00 C ATOM 800 O PRO A 54 9.263 3.819 -4.743 1.00 0.00 O ATOM 801 CB PRO A 54 10.234 1.289 -6.739 1.00 0.00 C ATOM 802 CG PRO A 54 10.540 1.491 -8.182 1.00 0.00 C ATOM 803 CD PRO A 54 9.217 1.716 -8.859 1.00 0.00 C ATOM 0 HA PRO A 54 8.333 1.769 -5.721 1.00 0.00 H new ATOM 0 HB2 PRO A 54 11.077 1.578 -6.112 1.00 0.00 H new ATOM 0 HB3 PRO A 54 10.019 0.242 -6.523 1.00 0.00 H new ATOM 0 HG2 PRO A 54 11.201 2.346 -8.325 1.00 0.00 H new ATOM 0 HG3 PRO A 54 11.048 0.621 -8.598 1.00 0.00 H new ATOM 0 HD2 PRO A 54 9.308 2.401 -9.702 1.00 0.00 H new ATOM 0 HD3 PRO A 54 8.801 0.786 -9.247 1.00 0.00 H new ATOM 811 N GLU A 55 10.027 4.353 -6.791 1.00 0.00 N ATOM 812 CA GLU A 55 10.488 5.679 -6.394 1.00 0.00 C ATOM 813 C GLU A 55 9.416 6.408 -5.589 1.00 0.00 C ATOM 814 O GLU A 55 9.719 7.296 -4.792 1.00 0.00 O ATOM 815 CB GLU A 55 10.866 6.503 -7.626 1.00 0.00 C ATOM 816 CG GLU A 55 9.753 6.606 -8.654 1.00 0.00 C ATOM 817 CD GLU A 55 9.962 7.751 -9.627 1.00 0.00 C ATOM 818 OE1 GLU A 55 11.075 7.858 -10.184 1.00 0.00 O ATOM 819 OE2 GLU A 55 9.014 8.537 -9.832 1.00 0.00 O ATOM 0 H GLU A 55 10.187 4.127 -7.773 1.00 0.00 H new ATOM 0 HA GLU A 55 11.370 5.556 -5.765 1.00 0.00 H new ATOM 0 HB2 GLU A 55 11.150 7.506 -7.308 1.00 0.00 H new ATOM 0 HB3 GLU A 55 11.743 6.057 -8.096 1.00 0.00 H new ATOM 0 HG2 GLU A 55 9.688 5.670 -9.209 1.00 0.00 H new ATOM 0 HG3 GLU A 55 8.801 6.739 -8.141 1.00 0.00 H new ATOM 826 N ARG A 56 8.161 6.030 -5.807 1.00 0.00 N ATOM 827 CA ARG A 56 7.044 6.649 -5.104 1.00 0.00 C ATOM 828 C ARG A 56 6.718 5.888 -3.823 1.00 0.00 C ATOM 829 O ARG A 56 6.155 4.794 -3.862 1.00 0.00 O ATOM 830 CB ARG A 56 5.810 6.697 -6.007 1.00 0.00 C ATOM 831 CG ARG A 56 6.013 7.513 -7.273 1.00 0.00 C ATOM 832 CD ARG A 56 4.810 7.416 -8.198 1.00 0.00 C ATOM 833 NE ARG A 56 3.641 8.098 -7.649 1.00 0.00 N ATOM 834 CZ ARG A 56 2.617 8.511 -8.388 1.00 0.00 C ATOM 835 NH1 ARG A 56 2.618 8.311 -9.698 1.00 0.00 N ATOM 836 NH2 ARG A 56 1.589 9.124 -7.815 1.00 0.00 N ATOM 0 H ARG A 56 7.892 5.298 -6.465 1.00 0.00 H new ATOM 0 HA ARG A 56 7.334 7.666 -4.839 1.00 0.00 H new ATOM 0 HB2 ARG A 56 5.531 5.680 -6.281 1.00 0.00 H new ATOM 0 HB3 ARG A 56 4.975 7.116 -5.445 1.00 0.00 H new ATOM 0 HG2 ARG A 56 6.188 8.556 -7.010 1.00 0.00 H new ATOM 0 HG3 ARG A 56 6.903 7.162 -7.794 1.00 0.00 H new ATOM 0 HD2 ARG A 56 5.061 7.850 -9.166 1.00 0.00 H new ATOM 0 HD3 ARG A 56 4.570 6.367 -8.371 1.00 0.00 H new ATOM 0 HE ARG A 56 3.609 8.266 -6.644 1.00 0.00 H new ATOM 0 HH11 ARG A 56 3.406 7.839 -10.141 1.00 0.00 H new ATOM 0 HH12 ARG A 56 1.831 8.629 -10.263 1.00 0.00 H new ATOM 0 HH21 ARG A 56 1.585 9.278 -6.807 1.00 0.00 H new ATOM 0 HH22 ARG A 56 0.803 9.441 -8.383 1.00 0.00 H new ATOM 850 N LYS A 57 7.078 6.474 -2.685 1.00 0.00 N ATOM 851 CA LYS A 57 6.825 5.854 -1.390 1.00 0.00 C ATOM 852 C LYS A 57 6.407 6.898 -0.360 1.00 0.00 C ATOM 853 O LYS A 57 7.187 7.781 -0.004 1.00 0.00 O ATOM 854 CB LYS A 57 8.073 5.113 -0.904 1.00 0.00 C ATOM 855 CG LYS A 57 9.284 6.013 -0.725 1.00 0.00 C ATOM 856 CD LYS A 57 10.572 5.209 -0.661 1.00 0.00 C ATOM 857 CE LYS A 57 11.133 4.943 -2.048 1.00 0.00 C ATOM 858 NZ LYS A 57 11.669 6.182 -2.676 1.00 0.00 N ATOM 0 H LYS A 57 7.546 7.379 -2.634 1.00 0.00 H new ATOM 0 HA LYS A 57 6.010 5.140 -1.509 1.00 0.00 H new ATOM 0 HB2 LYS A 57 7.849 4.626 0.045 1.00 0.00 H new ATOM 0 HB3 LYS A 57 8.318 4.325 -1.617 1.00 0.00 H new ATOM 0 HG2 LYS A 57 9.337 6.722 -1.552 1.00 0.00 H new ATOM 0 HG3 LYS A 57 9.173 6.597 0.189 1.00 0.00 H new ATOM 0 HD2 LYS A 57 11.309 5.748 -0.067 1.00 0.00 H new ATOM 0 HD3 LYS A 57 10.386 4.262 -0.155 1.00 0.00 H new ATOM 0 HE2 LYS A 57 11.925 4.197 -1.983 1.00 0.00 H new ATOM 0 HE3 LYS A 57 10.352 4.523 -2.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 12.568 5.968 -3.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 10.985 6.543 -3.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 11.830 6.901 -1.942 1.00 0.00 H new ATOM 872 N GLY A 58 5.171 6.789 0.119 1.00 0.00 N ATOM 873 CA GLY A 58 4.673 7.730 1.106 1.00 0.00 C ATOM 874 C GLY A 58 3.508 7.173 1.901 1.00 0.00 C ATOM 875 O GLY A 58 2.667 6.453 1.361 1.00 0.00 O ATOM 0 H GLY A 58 4.506 6.067 -0.158 1.00 0.00 H new ATOM 0 HA2 GLY A 58 5.480 7.997 1.788 1.00 0.00 H new ATOM 0 HA3 GLY A 58 4.362 8.647 0.605 1.00 0.00 H new ATOM 879 N VAL A 59 3.458 7.505 3.186 1.00 0.00 N ATOM 880 CA VAL A 59 2.388 7.034 4.057 1.00 0.00 C ATOM 881 C VAL A 59 1.019 7.299 3.440 1.00 0.00 C ATOM 882 O VAL A 59 0.804 8.330 2.803 1.00 0.00 O ATOM 883 CB VAL A 59 2.454 7.705 5.442 1.00 0.00 C ATOM 884 CG1 VAL A 59 2.429 9.219 5.302 1.00 0.00 C ATOM 885 CG2 VAL A 59 1.310 7.224 6.321 1.00 0.00 C ATOM 0 H VAL A 59 4.147 8.099 3.648 1.00 0.00 H new ATOM 0 HA VAL A 59 2.527 5.959 4.176 1.00 0.00 H new ATOM 0 HB VAL A 59 3.392 7.423 5.920 1.00 0.00 H new ATOM 0 HG11 VAL A 59 2.476 9.677 6.290 1.00 0.00 H new ATOM 0 HG12 VAL A 59 3.285 9.544 4.710 1.00 0.00 H new ATOM 0 HG13 VAL A 59 1.508 9.523 4.805 1.00 0.00 H new ATOM 0 HG21 VAL A 59 1.372 7.708 7.296 1.00 0.00 H new ATOM 0 HG22 VAL A 59 0.359 7.475 5.851 1.00 0.00 H new ATOM 0 HG23 VAL A 59 1.378 6.143 6.447 1.00 0.00 H new ATOM 895 N PHE A 60 0.098 6.362 3.633 1.00 0.00 N ATOM 896 CA PHE A 60 -1.251 6.494 3.095 1.00 0.00 C ATOM 897 C PHE A 60 -2.274 5.856 4.030 1.00 0.00 C ATOM 898 O PHE A 60 -1.983 4.904 4.753 1.00 0.00 O ATOM 899 CB PHE A 60 -1.337 5.849 1.710 1.00 0.00 C ATOM 900 CG PHE A 60 -0.925 4.404 1.695 1.00 0.00 C ATOM 901 CD1 PHE A 60 0.409 4.051 1.568 1.00 0.00 C ATOM 902 CD2 PHE A 60 -1.872 3.400 1.810 1.00 0.00 C ATOM 903 CE1 PHE A 60 0.790 2.722 1.554 1.00 0.00 C ATOM 904 CE2 PHE A 60 -1.497 2.069 1.797 1.00 0.00 C ATOM 905 CZ PHE A 60 -0.164 1.730 1.670 1.00 0.00 C ATOM 0 H PHE A 60 0.261 5.503 4.158 1.00 0.00 H new ATOM 0 HA PHE A 60 -1.478 7.557 3.007 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -2.360 5.931 1.343 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -0.705 6.406 1.019 1.00 0.00 H new ATOM 0 HD1 PHE A 60 1.159 4.823 1.479 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -2.915 3.660 1.911 1.00 0.00 H new ATOM 0 HE1 PHE A 60 1.833 2.460 1.452 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -2.245 1.296 1.886 1.00 0.00 H new ATOM 0 HZ PHE A 60 0.132 0.691 1.661 1.00 0.00 H new ATOM 915 N PRO A 61 -3.504 6.393 4.016 1.00 0.00 N ATOM 916 CA PRO A 61 -4.596 5.892 4.856 1.00 0.00 C ATOM 917 C PRO A 61 -5.085 4.517 4.413 1.00 0.00 C ATOM 918 O PRO A 61 -5.506 4.337 3.270 1.00 0.00 O ATOM 919 CB PRO A 61 -5.697 6.938 4.666 1.00 0.00 C ATOM 920 CG PRO A 61 -5.417 7.546 3.336 1.00 0.00 C ATOM 921 CD PRO A 61 -3.922 7.530 3.179 1.00 0.00 C ATOM 0 HA PRO A 61 -4.286 5.762 5.893 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -6.686 6.481 4.692 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -5.672 7.687 5.457 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -5.899 6.980 2.539 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -5.804 8.564 3.283 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -3.629 7.392 2.138 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -3.472 8.464 3.516 1.00 0.00 H new ATOM 929 N VAL A 62 -5.026 3.552 5.324 1.00 0.00 N ATOM 930 CA VAL A 62 -5.466 2.194 5.027 1.00 0.00 C ATOM 931 C VAL A 62 -6.940 2.164 4.642 1.00 0.00 C ATOM 932 O VAL A 62 -7.351 1.394 3.774 1.00 0.00 O ATOM 933 CB VAL A 62 -5.242 1.256 6.229 1.00 0.00 C ATOM 934 CG1 VAL A 62 -5.718 -0.151 5.904 1.00 0.00 C ATOM 935 CG2 VAL A 62 -3.776 1.252 6.634 1.00 0.00 C ATOM 0 H VAL A 62 -4.678 3.685 6.274 1.00 0.00 H new ATOM 0 HA VAL A 62 -4.867 1.845 4.186 1.00 0.00 H new ATOM 0 HB VAL A 62 -5.827 1.626 7.071 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -5.552 -0.799 6.764 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -6.781 -0.129 5.666 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -5.162 -0.534 5.048 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -3.635 0.585 7.484 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -3.168 0.907 5.797 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -3.472 2.262 6.911 1.00 0.00 H new ATOM 945 N SER A 63 -7.733 3.010 5.293 1.00 0.00 N ATOM 946 CA SER A 63 -9.165 3.079 5.020 1.00 0.00 C ATOM 947 C SER A 63 -9.423 3.349 3.540 1.00 0.00 C ATOM 948 O SER A 63 -10.469 2.979 3.004 1.00 0.00 O ATOM 949 CB SER A 63 -9.814 4.172 5.871 1.00 0.00 C ATOM 950 OG SER A 63 -11.160 4.388 5.482 1.00 0.00 O ATOM 0 H SER A 63 -7.409 3.656 6.012 1.00 0.00 H new ATOM 0 HA SER A 63 -9.607 2.117 5.278 1.00 0.00 H new ATOM 0 HB2 SER A 63 -9.777 3.889 6.923 1.00 0.00 H new ATOM 0 HB3 SER A 63 -9.250 5.099 5.770 1.00 0.00 H new ATOM 0 HG SER A 63 -11.554 5.090 6.041 1.00 0.00 H new ATOM 956 N PHE A 64 -8.465 3.995 2.887 1.00 0.00 N ATOM 957 CA PHE A 64 -8.588 4.317 1.470 1.00 0.00 C ATOM 958 C PHE A 64 -8.322 3.085 0.608 1.00 0.00 C ATOM 959 O PHE A 64 -8.897 2.932 -0.469 1.00 0.00 O ATOM 960 CB PHE A 64 -7.617 5.437 1.092 1.00 0.00 C ATOM 961 CG PHE A 64 -8.168 6.813 1.334 1.00 0.00 C ATOM 962 CD1 PHE A 64 -8.540 7.211 2.608 1.00 0.00 C ATOM 963 CD2 PHE A 64 -8.311 7.710 0.288 1.00 0.00 C ATOM 964 CE1 PHE A 64 -9.047 8.476 2.834 1.00 0.00 C ATOM 965 CE2 PHE A 64 -8.817 8.978 0.508 1.00 0.00 C ATOM 966 CZ PHE A 64 -9.185 9.361 1.783 1.00 0.00 C ATOM 0 H PHE A 64 -7.594 4.307 3.316 1.00 0.00 H new ATOM 0 HA PHE A 64 -9.608 4.654 1.287 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -6.696 5.317 1.663 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -7.354 5.339 0.039 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -8.432 6.524 3.434 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -8.024 7.416 -0.711 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -9.335 8.773 3.832 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -8.924 9.668 -0.316 1.00 0.00 H new ATOM 0 HZ PHE A 64 -9.580 10.351 1.958 1.00 0.00 H new ATOM 976 N VAL A 65 -7.445 2.211 1.091 1.00 0.00 N ATOM 977 CA VAL A 65 -7.101 0.993 0.367 1.00 0.00 C ATOM 978 C VAL A 65 -7.766 -0.227 0.996 1.00 0.00 C ATOM 979 O VAL A 65 -8.334 -0.144 2.084 1.00 0.00 O ATOM 980 CB VAL A 65 -5.577 0.772 0.332 1.00 0.00 C ATOM 981 CG1 VAL A 65 -4.864 2.038 -0.118 1.00 0.00 C ATOM 982 CG2 VAL A 65 -5.073 0.321 1.694 1.00 0.00 C ATOM 0 H VAL A 65 -6.960 2.324 1.981 1.00 0.00 H new ATOM 0 HA VAL A 65 -7.466 1.117 -0.652 1.00 0.00 H new ATOM 0 HB VAL A 65 -5.358 -0.015 -0.389 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -3.788 1.863 -0.137 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -5.204 2.312 -1.117 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -5.088 2.848 0.576 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -3.994 0.170 1.651 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -5.303 1.084 2.438 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -5.560 -0.614 1.971 1.00 0.00 H new ATOM 992 N HIS A 66 -7.691 -1.358 0.302 1.00 0.00 N ATOM 993 CA HIS A 66 -8.286 -2.596 0.792 1.00 0.00 C ATOM 994 C HIS A 66 -7.376 -3.787 0.504 1.00 0.00 C ATOM 995 O HIS A 66 -7.037 -4.055 -0.649 1.00 0.00 O ATOM 996 CB HIS A 66 -9.656 -2.819 0.151 1.00 0.00 C ATOM 997 CG HIS A 66 -9.586 -3.450 -1.205 1.00 0.00 C ATOM 998 ND1 HIS A 66 -10.346 -4.543 -1.566 1.00 0.00 N ATOM 999 CD2 HIS A 66 -8.843 -3.135 -2.291 1.00 0.00 C ATOM 1000 CE1 HIS A 66 -10.072 -4.873 -2.815 1.00 0.00 C ATOM 1001 NE2 HIS A 66 -9.163 -4.035 -3.278 1.00 0.00 N ATOM 0 H HIS A 66 -7.224 -1.443 -0.601 1.00 0.00 H new ATOM 0 HA HIS A 66 -8.410 -2.508 1.871 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -10.256 -3.450 0.806 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.171 -1.862 0.071 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -8.131 -2.327 -2.368 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -10.516 -5.690 -3.364 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -8.763 -4.053 -4.216 1.00 0.00 H new ATOM 1010 N ILE A 67 -6.984 -4.495 1.558 1.00 0.00 N ATOM 1011 CA ILE A 67 -6.115 -5.656 1.417 1.00 0.00 C ATOM 1012 C ILE A 67 -6.705 -6.669 0.441 1.00 0.00 C ATOM 1013 O ILE A 67 -7.806 -7.180 0.650 1.00 0.00 O ATOM 1014 CB ILE A 67 -5.873 -6.346 2.771 1.00 0.00 C ATOM 1015 CG1 ILE A 67 -5.312 -5.346 3.785 1.00 0.00 C ATOM 1016 CG2 ILE A 67 -4.926 -7.525 2.604 1.00 0.00 C ATOM 1017 CD1 ILE A 67 -5.083 -5.941 5.157 1.00 0.00 C ATOM 0 H ILE A 67 -7.255 -4.285 2.519 1.00 0.00 H new ATOM 0 HA ILE A 67 -5.164 -5.292 1.029 1.00 0.00 H new ATOM 0 HB ILE A 67 -6.826 -6.720 3.146 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -4.369 -4.949 3.408 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -6.000 -4.505 3.873 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -4.765 -8.002 3.571 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -5.361 -8.246 1.911 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -3.973 -7.173 2.210 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -4.685 -5.176 5.824 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -6.027 -6.313 5.555 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -4.372 -6.763 5.083 1.00 0.00 H new ATOM 1029 N LEU A 68 -5.964 -6.957 -0.624 1.00 0.00 N ATOM 1030 CA LEU A 68 -6.413 -7.911 -1.632 1.00 0.00 C ATOM 1031 C LEU A 68 -6.389 -9.335 -1.083 1.00 0.00 C ATOM 1032 O LEU A 68 -5.326 -9.875 -0.776 1.00 0.00 O ATOM 1033 CB LEU A 68 -5.531 -7.819 -2.878 1.00 0.00 C ATOM 1034 CG LEU A 68 -5.383 -6.427 -3.493 1.00 0.00 C ATOM 1035 CD1 LEU A 68 -4.111 -6.342 -4.322 1.00 0.00 C ATOM 1036 CD2 LEU A 68 -6.599 -6.087 -4.343 1.00 0.00 C ATOM 0 H LEU A 68 -5.050 -6.544 -0.811 1.00 0.00 H new ATOM 0 HA LEU A 68 -7.439 -7.662 -1.901 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -4.538 -8.190 -2.624 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -5.937 -8.488 -3.636 1.00 0.00 H new ATOM 0 HG LEU A 68 -5.315 -5.699 -2.684 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -4.023 -5.344 -4.752 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -3.248 -6.541 -3.686 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -4.149 -7.080 -5.123 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -6.476 -5.093 -4.773 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -6.699 -6.819 -5.145 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -7.494 -6.105 -3.721 1.00 0.00 H new