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 51:sc= -0.122 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 111:sc= 0.671 USER MOD Single : A 20 GLN : amide:sc= -0.261 X(o=-0.26,f=-0.27) USER MOD Single : A 23 ASN :FLIP amide:sc= -0.0162 F(o=-1,f=-0.016) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.35 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 HIS : no HE2:sc= -1.84 K(o=-1.8,f=-3.5!) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 66 HIS : no HD1:sc= -4.61! C(o=-4.6!,f=-8.1!) USER MOD ----------------------------------------------------------------- ATOM 118 N ARG A 11 2.635 -7.094 2.997 1.00 0.00 N ATOM 119 CA ARG A 11 1.251 -6.635 2.969 1.00 0.00 C ATOM 120 C ARG A 11 0.938 -5.929 1.653 1.00 0.00 C ATOM 121 O ARG A 11 1.429 -4.831 1.394 1.00 0.00 O ATOM 122 CB ARG A 11 0.981 -5.692 4.143 1.00 0.00 C ATOM 123 CG ARG A 11 0.452 -6.395 5.381 1.00 0.00 C ATOM 124 CD ARG A 11 -1.068 -6.456 5.380 1.00 0.00 C ATOM 125 NE ARG A 11 -1.597 -6.953 6.648 1.00 0.00 N ATOM 126 CZ ARG A 11 -1.566 -6.257 7.780 1.00 0.00 C ATOM 127 NH1 ARG A 11 -1.035 -5.043 7.801 1.00 0.00 N ATOM 128 NH2 ARG A 11 -2.067 -6.776 8.893 1.00 0.00 N ATOM 0 HA ARG A 11 0.603 -7.507 3.056 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.903 -5.170 4.398 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.262 -4.934 3.831 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.858 -7.406 5.428 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.796 -5.871 6.273 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.471 -5.462 5.184 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.404 -7.102 4.569 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.013 -7.884 6.666 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.649 -4.640 6.947 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.013 -4.511 8.671 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.477 -7.710 8.881 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.043 -6.241 9.761 1.00 0.00 H new ATOM 142 N ARG A 12 0.119 -6.569 0.825 1.00 0.00 N ATOM 143 CA ARG A 12 -0.258 -6.005 -0.465 1.00 0.00 C ATOM 144 C ARG A 12 -1.678 -5.448 -0.422 1.00 0.00 C ATOM 145 O ARG A 12 -2.630 -6.171 -0.126 1.00 0.00 O ATOM 146 CB ARG A 12 -0.148 -7.066 -1.562 1.00 0.00 C ATOM 147 CG ARG A 12 0.182 -6.495 -2.932 1.00 0.00 C ATOM 148 CD ARG A 12 -0.199 -7.459 -4.043 1.00 0.00 C ATOM 149 NE ARG A 12 0.071 -6.902 -5.367 1.00 0.00 N ATOM 150 CZ ARG A 12 1.261 -6.950 -5.956 1.00 0.00 C ATOM 151 NH1 ARG A 12 2.285 -7.526 -5.342 1.00 0.00 N ATOM 152 NH2 ARG A 12 1.427 -6.422 -7.161 1.00 0.00 N ATOM 0 H ARG A 12 -0.296 -7.479 1.025 1.00 0.00 H new ATOM 0 HA ARG A 12 0.427 -5.188 -0.689 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.621 -7.786 -1.283 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.089 -7.612 -1.623 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.345 -5.551 -3.071 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.248 -6.276 -2.989 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.355 -8.390 -3.921 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.258 -7.705 -3.962 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.696 -6.452 -5.866 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.160 -7.934 -4.415 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.198 -7.562 -5.796 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.641 -5.979 -7.636 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.341 -6.459 -7.613 1.00 0.00 H new ATOM 166 N VAL A 13 -1.812 -4.160 -0.717 1.00 0.00 N ATOM 167 CA VAL A 13 -3.116 -3.506 -0.711 1.00 0.00 C ATOM 168 C VAL A 13 -3.422 -2.880 -2.067 1.00 0.00 C ATOM 169 O VAL A 13 -2.598 -2.918 -2.981 1.00 0.00 O ATOM 170 CB VAL A 13 -3.193 -2.416 0.374 1.00 0.00 C ATOM 171 CG1 VAL A 13 -3.061 -3.031 1.760 1.00 0.00 C ATOM 172 CG2 VAL A 13 -2.119 -1.361 0.147 1.00 0.00 C ATOM 0 H VAL A 13 -1.034 -3.548 -0.963 1.00 0.00 H new ATOM 0 HA VAL A 13 -3.856 -4.277 -0.494 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.167 -1.931 0.308 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.118 -2.245 2.514 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.868 -3.746 1.919 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.102 -3.543 1.841 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.188 -0.599 0.923 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.135 -1.829 0.185 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.264 -0.899 -0.830 1.00 0.00 H new ATOM 182 N LYS A 14 -4.612 -2.302 -2.190 1.00 0.00 N ATOM 183 CA LYS A 14 -5.028 -1.665 -3.434 1.00 0.00 C ATOM 184 C LYS A 14 -5.896 -0.442 -3.154 1.00 0.00 C ATOM 185 O LYS A 14 -6.843 -0.504 -2.370 1.00 0.00 O ATOM 186 CB LYS A 14 -5.796 -2.659 -4.308 1.00 0.00 C ATOM 187 CG LYS A 14 -6.061 -2.152 -5.715 1.00 0.00 C ATOM 188 CD LYS A 14 -7.338 -2.744 -6.289 1.00 0.00 C ATOM 189 CE LYS A 14 -7.309 -2.764 -7.810 1.00 0.00 C ATOM 190 NZ LYS A 14 -6.719 -4.027 -8.335 1.00 0.00 N ATOM 0 H LYS A 14 -5.306 -2.262 -1.443 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.133 -1.340 -3.964 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.232 -3.590 -4.366 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.747 -2.892 -3.829 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.136 -1.065 -5.703 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.219 -2.406 -6.359 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.471 -3.759 -5.913 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.195 -2.163 -5.948 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.322 -2.649 -8.194 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.731 -1.914 -8.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.717 -4.003 -9.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.743 -4.125 -7.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.285 -4.836 -8.009 1.00 0.00 H new ATOM 204 N THR A 15 -5.568 0.672 -3.803 1.00 0.00 N ATOM 205 CA THR A 15 -6.318 1.909 -3.625 1.00 0.00 C ATOM 206 C THR A 15 -7.703 1.808 -4.252 1.00 0.00 C ATOM 207 O THR A 15 -7.853 1.923 -5.469 1.00 0.00 O ATOM 208 CB THR A 15 -5.574 3.110 -4.240 1.00 0.00 C ATOM 209 OG1 THR A 15 -5.533 2.982 -5.666 1.00 0.00 O ATOM 210 CG2 THR A 15 -4.157 3.207 -3.694 1.00 0.00 C ATOM 0 H THR A 15 -4.788 0.742 -4.456 1.00 0.00 H new ATOM 0 HA THR A 15 -6.420 2.065 -2.551 1.00 0.00 H new ATOM 0 HB THR A 15 -6.113 4.019 -3.972 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.436 2.807 -6.005 1.00 0.00 H new ATOM 0 HG21 THR A 15 -3.652 4.062 -4.143 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.192 3.333 -2.612 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.611 2.295 -3.936 1.00 0.00 H new ATOM 218 N ILE A 16 -8.712 1.593 -3.415 1.00 0.00 N ATOM 219 CA ILE A 16 -10.086 1.480 -3.888 1.00 0.00 C ATOM 220 C ILE A 16 -10.707 2.854 -4.111 1.00 0.00 C ATOM 221 O ILE A 16 -11.807 2.969 -4.651 1.00 0.00 O ATOM 222 CB ILE A 16 -10.959 0.688 -2.896 1.00 0.00 C ATOM 223 CG1 ILE A 16 -10.716 1.178 -1.467 1.00 0.00 C ATOM 224 CG2 ILE A 16 -10.672 -0.801 -3.007 1.00 0.00 C ATOM 225 CD1 ILE A 16 -11.788 0.746 -0.490 1.00 0.00 C ATOM 0 H ILE A 16 -8.604 1.494 -2.406 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.050 0.944 -4.836 1.00 0.00 H new ATOM 0 HB ILE A 16 -12.007 0.854 -3.145 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -9.751 0.806 -1.123 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -10.655 2.266 -1.470 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -11.297 -1.346 -2.299 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.891 -1.139 -4.020 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.622 -0.987 -2.781 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -11.551 1.129 0.503 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -12.752 1.140 -0.810 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -11.834 -0.343 -0.458 1.00 0.00 H new ATOM 237 N TYR A 17 -9.993 3.893 -3.694 1.00 0.00 N ATOM 238 CA TYR A 17 -10.474 5.262 -3.847 1.00 0.00 C ATOM 239 C TYR A 17 -9.353 6.185 -4.315 1.00 0.00 C ATOM 240 O TYR A 17 -8.172 5.867 -4.171 1.00 0.00 O ATOM 241 CB TYR A 17 -11.052 5.773 -2.527 1.00 0.00 C ATOM 242 CG TYR A 17 -12.162 4.906 -1.976 1.00 0.00 C ATOM 243 CD1 TYR A 17 -13.315 4.667 -2.714 1.00 0.00 C ATOM 244 CD2 TYR A 17 -12.059 4.326 -0.717 1.00 0.00 C ATOM 245 CE1 TYR A 17 -14.332 3.877 -2.214 1.00 0.00 C ATOM 246 CE2 TYR A 17 -13.070 3.533 -0.211 1.00 0.00 C ATOM 247 CZ TYR A 17 -14.205 3.312 -0.963 1.00 0.00 C ATOM 248 OH TYR A 17 -15.215 2.524 -0.460 1.00 0.00 O ATOM 0 H TYR A 17 -9.079 3.814 -3.247 1.00 0.00 H new ATOM 0 HA TYR A 17 -11.259 5.261 -4.603 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -10.252 5.836 -1.790 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -11.431 6.784 -2.673 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.418 5.106 -3.695 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -11.173 4.499 -0.124 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -15.222 3.703 -2.800 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -12.973 3.088 0.768 1.00 0.00 H new ATOM 0 HH TYR A 17 -14.966 2.203 0.432 1.00 0.00 H new ATOM 258 N ASP A 18 -9.731 7.327 -4.877 1.00 0.00 N ATOM 259 CA ASP A 18 -8.759 8.298 -5.365 1.00 0.00 C ATOM 260 C ASP A 18 -8.244 9.172 -4.226 1.00 0.00 C ATOM 261 O ASP A 18 -9.001 9.550 -3.330 1.00 0.00 O ATOM 262 CB ASP A 18 -9.383 9.172 -6.454 1.00 0.00 C ATOM 263 CG ASP A 18 -10.793 9.610 -6.109 1.00 0.00 C ATOM 264 OD1 ASP A 18 -11.706 8.760 -6.160 1.00 0.00 O ATOM 265 OD2 ASP A 18 -10.983 10.802 -5.788 1.00 0.00 O ATOM 0 H ASP A 18 -10.704 7.603 -5.006 1.00 0.00 H new ATOM 0 HA ASP A 18 -7.916 7.751 -5.787 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -8.760 10.053 -6.610 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -9.397 8.621 -7.394 1.00 0.00 H new ATOM 270 N CYS A 19 -6.956 9.489 -4.266 1.00 0.00 N ATOM 271 CA CYS A 19 -6.339 10.318 -3.236 1.00 0.00 C ATOM 272 C CYS A 19 -5.045 10.945 -3.744 1.00 0.00 C ATOM 273 O CYS A 19 -4.236 10.281 -4.392 1.00 0.00 O ATOM 274 CB CYS A 19 -6.060 9.486 -1.983 1.00 0.00 C ATOM 275 SG CYS A 19 -6.100 10.433 -0.444 1.00 0.00 S ATOM 0 H CYS A 19 -6.317 9.185 -5.001 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.034 11.119 -2.985 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.795 8.683 -1.922 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.082 9.016 -2.082 1.00 0.00 H new ATOM 0 HG CYS A 19 -7.137 10.080 0.256 1.00 0.00 H new ATOM 281 N GLN A 20 -4.858 12.226 -3.448 1.00 0.00 N ATOM 282 CA GLN A 20 -3.662 12.943 -3.877 1.00 0.00 C ATOM 283 C GLN A 20 -2.913 13.517 -2.679 1.00 0.00 C ATOM 284 O GLN A 20 -3.460 14.313 -1.915 1.00 0.00 O ATOM 285 CB GLN A 20 -4.036 14.064 -4.847 1.00 0.00 C ATOM 286 CG GLN A 20 -5.410 14.661 -4.587 1.00 0.00 C ATOM 287 CD GLN A 20 -6.508 13.953 -5.357 1.00 0.00 C ATOM 288 OE1 GLN A 20 -7.362 13.288 -4.771 1.00 0.00 O ATOM 289 NE2 GLN A 20 -6.491 14.094 -6.678 1.00 0.00 N ATOM 0 H GLN A 20 -5.519 12.790 -2.913 1.00 0.00 H new ATOM 0 HA GLN A 20 -3.007 12.236 -4.386 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.288 14.854 -4.782 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.004 13.677 -5.866 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.628 14.610 -3.520 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -5.401 15.716 -4.861 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -5.764 14.655 -7.122 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -7.205 13.641 -7.248 1.00 0.00 H new ATOM 298 N ALA A 21 -1.658 13.109 -2.522 1.00 0.00 N ATOM 299 CA ALA A 21 -0.833 13.585 -1.419 1.00 0.00 C ATOM 300 C ALA A 21 -0.757 15.107 -1.406 1.00 0.00 C ATOM 301 O ALA A 21 -0.193 15.718 -2.314 1.00 0.00 O ATOM 302 CB ALA A 21 0.564 12.986 -1.507 1.00 0.00 C ATOM 0 H ALA A 21 -1.191 12.450 -3.145 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.297 13.263 -0.487 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.169 13.350 -0.677 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.498 11.899 -1.458 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.027 13.279 -2.449 1.00 0.00 H new ATOM 308 N ASP A 22 -1.330 15.716 -0.373 1.00 0.00 N ATOM 309 CA ASP A 22 -1.327 17.168 -0.242 1.00 0.00 C ATOM 310 C ASP A 22 0.062 17.677 0.130 1.00 0.00 C ATOM 311 O ASP A 22 0.292 18.883 0.204 1.00 0.00 O ATOM 312 CB ASP A 22 -2.345 17.608 0.811 1.00 0.00 C ATOM 313 CG ASP A 22 -2.499 19.116 0.872 1.00 0.00 C ATOM 314 OD1 ASP A 22 -2.356 19.770 -0.182 1.00 0.00 O ATOM 315 OD2 ASP A 22 -2.764 19.640 1.974 1.00 0.00 O ATOM 0 H ASP A 22 -1.803 15.226 0.386 1.00 0.00 H new ATOM 0 HA ASP A 22 -1.605 17.596 -1.205 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -3.312 17.155 0.589 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.036 17.237 1.788 1.00 0.00 H new ATOM 320 N ASN A 23 0.984 16.749 0.364 1.00 0.00 N ATOM 321 CA ASN A 23 2.350 17.105 0.731 1.00 0.00 C ATOM 322 C ASN A 23 3.357 16.227 -0.007 1.00 0.00 C ATOM 323 O ASN A 23 2.983 15.405 -0.844 1.00 0.00 O ATOM 324 CB ASN A 23 2.547 16.966 2.242 1.00 0.00 C ATOM 325 CG ASN A 23 2.075 18.192 3.000 1.00 0.00 C ATOM 326 OD1 ASN A 23 0.766 18.408 3.018 1.00 0.00 O flip ATOM 327 ND2 ASN A 23 2.881 18.934 3.564 1.00 0.00 N flip ATOM 0 H ASN A 23 0.810 15.746 0.306 1.00 0.00 H new ATOM 0 HA ASN A 23 2.519 18.143 0.443 1.00 0.00 H new ATOM 0 HB2 ASN A 23 2.004 16.090 2.598 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.602 16.795 2.454 1.00 0.00 H new ATOM 0 HD21 ASN A 23 3.879 18.728 3.523 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.550 19.754 4.072 1.00 0.00 H new ATOM 334 N ASP A 24 4.634 16.407 0.309 1.00 0.00 N ATOM 335 CA ASP A 24 5.695 15.632 -0.322 1.00 0.00 C ATOM 336 C ASP A 24 5.929 14.322 0.424 1.00 0.00 C ATOM 337 O ASP A 24 6.372 13.334 -0.160 1.00 0.00 O ATOM 338 CB ASP A 24 6.991 16.444 -0.370 1.00 0.00 C ATOM 339 CG ASP A 24 8.174 15.618 -0.835 1.00 0.00 C ATOM 340 OD1 ASP A 24 8.026 14.874 -1.827 1.00 0.00 O ATOM 341 OD2 ASP A 24 9.249 15.716 -0.207 1.00 0.00 O ATOM 0 H ASP A 24 4.960 17.084 0.999 1.00 0.00 H new ATOM 0 HA ASP A 24 5.383 15.399 -1.340 1.00 0.00 H new ATOM 0 HB2 ASP A 24 6.859 17.294 -1.040 1.00 0.00 H new ATOM 0 HB3 ASP A 24 7.200 16.848 0.621 1.00 0.00 H new ATOM 346 N ASP A 25 5.627 14.323 1.718 1.00 0.00 N ATOM 347 CA ASP A 25 5.803 13.135 2.545 1.00 0.00 C ATOM 348 C ASP A 25 4.717 12.105 2.255 1.00 0.00 C ATOM 349 O ASP A 25 4.944 10.900 2.367 1.00 0.00 O ATOM 350 CB ASP A 25 5.785 13.512 4.027 1.00 0.00 C ATOM 351 CG ASP A 25 6.510 14.814 4.302 1.00 0.00 C ATOM 352 OD1 ASP A 25 6.067 15.861 3.786 1.00 0.00 O ATOM 353 OD2 ASP A 25 7.521 14.786 5.036 1.00 0.00 O ATOM 0 H ASP A 25 5.259 15.133 2.217 1.00 0.00 H new ATOM 0 HA ASP A 25 6.770 12.694 2.303 1.00 0.00 H new ATOM 0 HB2 ASP A 25 4.752 13.596 4.365 1.00 0.00 H new ATOM 0 HB3 ASP A 25 6.246 12.713 4.608 1.00 0.00 H new ATOM 358 N GLU A 26 3.535 12.587 1.884 1.00 0.00 N ATOM 359 CA GLU A 26 2.412 11.708 1.581 1.00 0.00 C ATOM 360 C GLU A 26 2.549 11.113 0.182 1.00 0.00 C ATOM 361 O GLU A 26 3.379 11.555 -0.614 1.00 0.00 O ATOM 362 CB GLU A 26 1.091 12.472 1.695 1.00 0.00 C ATOM 363 CG GLU A 26 0.743 12.876 3.118 1.00 0.00 C ATOM 364 CD GLU A 26 -0.717 13.252 3.276 1.00 0.00 C ATOM 365 OE1 GLU A 26 -1.172 14.172 2.565 1.00 0.00 O ATOM 366 OE2 GLU A 26 -1.403 12.629 4.111 1.00 0.00 O ATOM 0 H GLU A 26 3.330 13.581 1.786 1.00 0.00 H new ATOM 0 HA GLU A 26 2.416 10.894 2.306 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.144 13.367 1.075 1.00 0.00 H new ATOM 0 HB3 GLU A 26 0.288 11.854 1.295 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.978 12.053 3.793 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.366 13.720 3.415 1.00 0.00 H new ATOM 373 N LEU A 27 1.730 10.110 -0.111 1.00 0.00 N ATOM 374 CA LEU A 27 1.759 9.453 -1.414 1.00 0.00 C ATOM 375 C LEU A 27 0.550 9.853 -2.252 1.00 0.00 C ATOM 376 O LEU A 27 -0.494 10.230 -1.717 1.00 0.00 O ATOM 377 CB LEU A 27 1.793 7.933 -1.240 1.00 0.00 C ATOM 378 CG LEU A 27 2.011 7.117 -2.515 1.00 0.00 C ATOM 379 CD1 LEU A 27 3.398 7.372 -3.082 1.00 0.00 C ATOM 380 CD2 LEU A 27 1.809 5.634 -2.240 1.00 0.00 C ATOM 0 H LEU A 27 1.037 9.733 0.536 1.00 0.00 H new ATOM 0 HA LEU A 27 2.661 9.773 -1.935 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.586 7.686 -0.534 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.853 7.618 -0.787 1.00 0.00 H new ATOM 0 HG LEU A 27 1.276 7.432 -3.255 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.534 6.783 -3.989 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.506 8.431 -3.318 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.150 7.086 -2.347 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.968 5.069 -3.158 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.520 5.304 -1.483 1.00 0.00 H new ATOM 0 HD23 LEU A 27 0.794 5.465 -1.882 1.00 0.00 H new ATOM 392 N THR A 28 0.695 9.767 -3.571 1.00 0.00 N ATOM 393 CA THR A 28 -0.385 10.119 -4.484 1.00 0.00 C ATOM 394 C THR A 28 -0.783 8.929 -5.349 1.00 0.00 C ATOM 395 O THR A 28 0.011 8.440 -6.153 1.00 0.00 O ATOM 396 CB THR A 28 0.013 11.294 -5.398 1.00 0.00 C ATOM 397 OG1 THR A 28 0.175 12.486 -4.620 1.00 0.00 O ATOM 398 CG2 THR A 28 -1.039 11.523 -6.473 1.00 0.00 C ATOM 0 H THR A 28 1.551 9.456 -4.031 1.00 0.00 H new ATOM 0 HA THR A 28 -1.234 10.418 -3.869 1.00 0.00 H new ATOM 0 HB THR A 28 0.957 11.046 -5.883 1.00 0.00 H new ATOM 0 HG1 THR A 28 0.430 13.228 -5.207 1.00 0.00 H new ATOM 0 HG21 THR A 28 -0.737 12.357 -7.106 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.140 10.624 -7.081 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.995 11.752 -6.003 1.00 0.00 H new ATOM 406 N PHE A 29 -2.018 8.469 -5.181 1.00 0.00 N ATOM 407 CA PHE A 29 -2.522 7.335 -5.948 1.00 0.00 C ATOM 408 C PHE A 29 -3.953 7.586 -6.414 1.00 0.00 C ATOM 409 O PHE A 29 -4.557 8.606 -6.076 1.00 0.00 O ATOM 410 CB PHE A 29 -2.464 6.058 -5.107 1.00 0.00 C ATOM 411 CG PHE A 29 -3.200 6.167 -3.801 1.00 0.00 C ATOM 412 CD1 PHE A 29 -4.563 5.927 -3.736 1.00 0.00 C ATOM 413 CD2 PHE A 29 -2.527 6.507 -2.639 1.00 0.00 C ATOM 414 CE1 PHE A 29 -5.241 6.027 -2.536 1.00 0.00 C ATOM 415 CE2 PHE A 29 -3.199 6.609 -1.436 1.00 0.00 C ATOM 416 CZ PHE A 29 -4.558 6.367 -1.384 1.00 0.00 C ATOM 0 H PHE A 29 -2.688 8.863 -4.521 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.889 7.213 -6.827 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.883 5.233 -5.683 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.421 5.810 -4.908 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -5.101 5.659 -4.633 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.464 6.695 -2.674 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -6.304 5.840 -2.499 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.663 6.877 -0.538 1.00 0.00 H new ATOM 0 HZ PHE A 29 -5.086 6.443 -0.445 1.00 0.00 H new ATOM 426 N ILE A 30 -4.488 6.652 -7.192 1.00 0.00 N ATOM 427 CA ILE A 30 -5.848 6.771 -7.704 1.00 0.00 C ATOM 428 C ILE A 30 -6.553 5.420 -7.713 1.00 0.00 C ATOM 429 O ILE A 30 -5.910 4.374 -7.809 1.00 0.00 O ATOM 430 CB ILE A 30 -5.862 7.355 -9.130 1.00 0.00 C ATOM 431 CG1 ILE A 30 -5.042 6.474 -10.074 1.00 0.00 C ATOM 432 CG2 ILE A 30 -5.326 8.779 -9.124 1.00 0.00 C ATOM 433 CD1 ILE A 30 -5.506 6.534 -11.513 1.00 0.00 C ATOM 0 H ILE A 30 -4.001 5.804 -7.482 1.00 0.00 H new ATOM 0 HA ILE A 30 -6.379 7.449 -7.036 1.00 0.00 H new ATOM 0 HB ILE A 30 -6.891 7.377 -9.488 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -3.996 6.778 -10.025 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -5.090 5.442 -9.728 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -5.342 9.178 -10.138 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -5.949 9.400 -8.480 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -4.302 8.781 -8.750 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -4.879 5.885 -12.125 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.542 6.202 -11.575 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -5.431 7.559 -11.877 1.00 0.00 H new ATOM 445 N GLU A 31 -7.878 5.449 -7.615 1.00 0.00 N ATOM 446 CA GLU A 31 -8.671 4.224 -7.612 1.00 0.00 C ATOM 447 C GLU A 31 -8.191 3.264 -8.697 1.00 0.00 C ATOM 448 O GLU A 31 -8.274 3.564 -9.887 1.00 0.00 O ATOM 449 CB GLU A 31 -10.152 4.549 -7.821 1.00 0.00 C ATOM 450 CG GLU A 31 -11.051 3.325 -7.803 1.00 0.00 C ATOM 451 CD GLU A 31 -12.379 3.566 -8.495 1.00 0.00 C ATOM 452 OE1 GLU A 31 -13.201 4.329 -7.948 1.00 0.00 O ATOM 453 OE2 GLU A 31 -12.595 2.991 -9.582 1.00 0.00 O ATOM 0 H GLU A 31 -8.425 6.306 -7.537 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.546 3.742 -6.643 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -10.477 5.240 -7.043 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -10.272 5.063 -8.775 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.538 2.495 -8.289 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -11.232 3.027 -6.770 1.00 0.00 H new ATOM 460 N GLY A 32 -7.688 2.107 -8.276 1.00 0.00 N ATOM 461 CA GLY A 32 -7.203 1.121 -9.222 1.00 0.00 C ATOM 462 C GLY A 32 -5.689 1.036 -9.246 1.00 0.00 C ATOM 463 O GLY A 32 -5.087 0.871 -10.306 1.00 0.00 O ATOM 0 H GLY A 32 -7.608 1.836 -7.296 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.615 0.144 -8.967 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.566 1.370 -10.219 1.00 0.00 H new ATOM 467 N GLU A 33 -5.074 1.151 -8.073 1.00 0.00 N ATOM 468 CA GLU A 33 -3.620 1.089 -7.965 1.00 0.00 C ATOM 469 C GLU A 33 -3.197 0.108 -6.875 1.00 0.00 C ATOM 470 O GLU A 33 -3.930 -0.121 -5.911 1.00 0.00 O ATOM 471 CB GLU A 33 -3.049 2.476 -7.668 1.00 0.00 C ATOM 472 CG GLU A 33 -2.985 3.383 -8.886 1.00 0.00 C ATOM 473 CD GLU A 33 -2.197 2.770 -10.027 1.00 0.00 C ATOM 474 OE1 GLU A 33 -2.797 2.029 -10.833 1.00 0.00 O ATOM 475 OE2 GLU A 33 -0.979 3.033 -10.114 1.00 0.00 O ATOM 0 H GLU A 33 -5.558 1.287 -7.186 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.225 0.738 -8.918 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.659 2.954 -6.901 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.046 2.366 -7.255 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -3.997 3.602 -9.225 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.530 4.333 -8.604 1.00 0.00 H new ATOM 482 N VAL A 34 -2.011 -0.468 -7.033 1.00 0.00 N ATOM 483 CA VAL A 34 -1.489 -1.423 -6.063 1.00 0.00 C ATOM 484 C VAL A 34 -0.329 -0.827 -5.273 1.00 0.00 C ATOM 485 O VAL A 34 0.574 -0.214 -5.844 1.00 0.00 O ATOM 486 CB VAL A 34 -1.017 -2.719 -6.749 1.00 0.00 C ATOM 487 CG1 VAL A 34 -0.403 -3.668 -5.732 1.00 0.00 C ATOM 488 CG2 VAL A 34 -2.171 -3.384 -7.484 1.00 0.00 C ATOM 0 H VAL A 34 -1.392 -0.290 -7.824 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.306 -1.659 -5.381 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.250 -2.464 -7.481 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.075 -4.578 -6.235 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.452 -3.188 -5.257 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.145 -3.919 -4.974 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.819 -4.298 -7.963 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.962 -3.627 -6.775 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.560 -2.704 -8.242 1.00 0.00 H new ATOM 498 N ILE A 35 -0.360 -1.010 -3.958 1.00 0.00 N ATOM 499 CA ILE A 35 0.689 -0.492 -3.090 1.00 0.00 C ATOM 500 C ILE A 35 1.322 -1.607 -2.264 1.00 0.00 C ATOM 501 O ILE A 35 0.626 -2.485 -1.753 1.00 0.00 O ATOM 502 CB ILE A 35 0.150 0.593 -2.138 1.00 0.00 C ATOM 503 CG1 ILE A 35 -0.657 1.632 -2.921 1.00 0.00 C ATOM 504 CG2 ILE A 35 1.294 1.258 -1.389 1.00 0.00 C ATOM 505 CD1 ILE A 35 -1.132 2.791 -2.073 1.00 0.00 C ATOM 0 H ILE A 35 -1.101 -1.514 -3.470 1.00 0.00 H new ATOM 0 HA ILE A 35 1.444 -0.051 -3.740 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.509 0.121 -1.409 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.045 2.016 -3.737 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -1.521 1.144 -3.373 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.896 2.022 -0.721 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.831 0.510 -0.806 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.976 1.720 -2.103 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -1.697 3.488 -2.693 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -1.771 2.418 -1.272 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.272 3.303 -1.642 1.00 0.00 H new ATOM 517 N ILE A 36 2.644 -1.565 -2.135 1.00 0.00 N ATOM 518 CA ILE A 36 3.369 -2.570 -1.369 1.00 0.00 C ATOM 519 C ILE A 36 3.669 -2.075 0.041 1.00 0.00 C ATOM 520 O ILE A 36 4.638 -1.348 0.263 1.00 0.00 O ATOM 521 CB ILE A 36 4.691 -2.958 -2.058 1.00 0.00 C ATOM 522 CG1 ILE A 36 4.415 -3.552 -3.441 1.00 0.00 C ATOM 523 CG2 ILE A 36 5.467 -3.944 -1.197 1.00 0.00 C ATOM 524 CD1 ILE A 36 3.429 -4.698 -3.422 1.00 0.00 C ATOM 0 H ILE A 36 3.235 -0.845 -2.552 1.00 0.00 H new ATOM 0 HA ILE A 36 2.727 -3.449 -1.314 1.00 0.00 H new ATOM 0 HB ILE A 36 5.296 -2.060 -2.183 1.00 0.00 H new ATOM 0 HG12 ILE A 36 4.035 -2.767 -4.095 1.00 0.00 H new ATOM 0 HG13 ILE A 36 5.354 -3.899 -3.872 1.00 0.00 H new ATOM 0 HG21 ILE A 36 6.399 -4.209 -1.697 1.00 0.00 H new ATOM 0 HG22 ILE A 36 5.690 -3.488 -0.232 1.00 0.00 H new ATOM 0 HG23 ILE A 36 4.869 -4.843 -1.044 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.282 -5.069 -4.437 1.00 0.00 H new ATOM 0 HD12 ILE A 36 3.816 -5.501 -2.795 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.476 -4.352 -3.021 1.00 0.00 H new ATOM 536 N VAL A 37 2.833 -2.476 0.994 1.00 0.00 N ATOM 537 CA VAL A 37 3.011 -2.075 2.385 1.00 0.00 C ATOM 538 C VAL A 37 4.303 -2.643 2.959 1.00 0.00 C ATOM 539 O VAL A 37 4.415 -3.846 3.200 1.00 0.00 O ATOM 540 CB VAL A 37 1.828 -2.536 3.257 1.00 0.00 C ATOM 541 CG1 VAL A 37 2.058 -2.159 4.712 1.00 0.00 C ATOM 542 CG2 VAL A 37 0.524 -1.943 2.743 1.00 0.00 C ATOM 0 H VAL A 37 2.026 -3.078 0.828 1.00 0.00 H new ATOM 0 HA VAL A 37 3.059 -0.986 2.397 1.00 0.00 H new ATOM 0 HB VAL A 37 1.756 -3.622 3.196 1.00 0.00 H new ATOM 0 HG11 VAL A 37 1.212 -2.493 5.312 1.00 0.00 H new ATOM 0 HG12 VAL A 37 2.969 -2.637 5.072 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.158 -1.077 4.796 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -0.301 -2.279 3.371 1.00 0.00 H new ATOM 0 HG22 VAL A 37 0.582 -0.855 2.773 1.00 0.00 H new ATOM 0 HG23 VAL A 37 0.355 -2.269 1.717 1.00 0.00 H new ATOM 552 N THR A 38 5.280 -1.769 3.179 1.00 0.00 N ATOM 553 CA THR A 38 6.568 -2.182 3.725 1.00 0.00 C ATOM 554 C THR A 38 6.753 -1.664 5.147 1.00 0.00 C ATOM 555 O THR A 38 7.416 -2.299 5.967 1.00 0.00 O ATOM 556 CB THR A 38 7.735 -1.684 2.853 1.00 0.00 C ATOM 557 OG1 THR A 38 7.754 -0.252 2.832 1.00 0.00 O ATOM 558 CG2 THR A 38 7.613 -2.215 1.432 1.00 0.00 C ATOM 0 H THR A 38 5.204 -0.770 2.987 1.00 0.00 H new ATOM 0 HA THR A 38 6.572 -3.272 3.734 1.00 0.00 H new ATOM 0 HB THR A 38 8.666 -2.053 3.284 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.500 0.057 2.277 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.448 -1.850 0.834 1.00 0.00 H new ATOM 0 HG22 THR A 38 7.627 -3.305 1.448 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.676 -1.871 0.994 1.00 0.00 H new ATOM 566 N GLY A 39 6.163 -0.508 5.433 1.00 0.00 N ATOM 567 CA GLY A 39 6.275 0.076 6.756 1.00 0.00 C ATOM 568 C GLY A 39 4.932 0.486 7.325 1.00 0.00 C ATOM 569 O GLY A 39 4.427 1.566 7.022 1.00 0.00 O ATOM 0 H GLY A 39 5.609 0.035 4.771 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.747 -0.641 7.428 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.928 0.947 6.711 1.00 0.00 H new ATOM 573 N GLU A 40 4.351 -0.379 8.150 1.00 0.00 N ATOM 574 CA GLU A 40 3.056 -0.100 8.760 1.00 0.00 C ATOM 575 C GLU A 40 3.201 0.881 9.920 1.00 0.00 C ATOM 576 O GLU A 40 3.400 0.478 11.065 1.00 0.00 O ATOM 577 CB GLU A 40 2.409 -1.396 9.252 1.00 0.00 C ATOM 578 CG GLU A 40 2.511 -2.542 8.259 1.00 0.00 C ATOM 579 CD GLU A 40 3.767 -3.370 8.449 1.00 0.00 C ATOM 580 OE1 GLU A 40 4.704 -2.880 9.115 1.00 0.00 O ATOM 581 OE2 GLU A 40 3.814 -4.505 7.933 1.00 0.00 O ATOM 0 H GLU A 40 4.756 -1.278 8.411 1.00 0.00 H new ATOM 0 HA GLU A 40 2.416 0.352 8.002 1.00 0.00 H new ATOM 0 HB2 GLU A 40 2.880 -1.695 10.188 1.00 0.00 H new ATOM 0 HB3 GLU A 40 1.358 -1.208 9.470 1.00 0.00 H new ATOM 0 HG2 GLU A 40 1.637 -3.186 8.362 1.00 0.00 H new ATOM 0 HG3 GLU A 40 2.494 -2.142 7.245 1.00 0.00 H new ATOM 588 N GLU A 41 3.099 2.171 9.613 1.00 0.00 N ATOM 589 CA GLU A 41 3.220 3.209 10.630 1.00 0.00 C ATOM 590 C GLU A 41 2.183 3.014 11.732 1.00 0.00 C ATOM 591 O GLU A 41 2.523 2.942 12.914 1.00 0.00 O ATOM 592 CB GLU A 41 3.056 4.592 9.999 1.00 0.00 C ATOM 593 CG GLU A 41 3.833 5.685 10.716 1.00 0.00 C ATOM 594 CD GLU A 41 3.036 6.328 11.835 1.00 0.00 C ATOM 595 OE1 GLU A 41 2.258 7.261 11.547 1.00 0.00 O ATOM 596 OE2 GLU A 41 3.193 5.899 12.997 1.00 0.00 O ATOM 0 H GLU A 41 2.933 2.521 8.670 1.00 0.00 H new ATOM 0 HA GLU A 41 4.213 3.135 11.073 1.00 0.00 H new ATOM 0 HB2 GLU A 41 3.381 4.549 8.960 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.998 4.855 9.991 1.00 0.00 H new ATOM 0 HG2 GLU A 41 4.752 5.264 11.124 1.00 0.00 H new ATOM 0 HG3 GLU A 41 4.125 6.450 9.997 1.00 0.00 H new ATOM 603 N ASP A 42 0.917 2.931 11.338 1.00 0.00 N ATOM 604 CA ASP A 42 -0.170 2.744 12.292 1.00 0.00 C ATOM 605 C ASP A 42 -1.238 1.816 11.722 1.00 0.00 C ATOM 606 O ASP A 42 -1.137 1.364 10.582 1.00 0.00 O ATOM 607 CB ASP A 42 -0.792 4.093 12.659 1.00 0.00 C ATOM 608 CG ASP A 42 0.186 5.006 13.374 1.00 0.00 C ATOM 609 OD1 ASP A 42 0.824 4.549 14.345 1.00 0.00 O ATOM 610 OD2 ASP A 42 0.313 6.177 12.961 1.00 0.00 O ATOM 0 H ASP A 42 0.618 2.990 10.365 1.00 0.00 H new ATOM 0 HA ASP A 42 0.242 2.286 13.191 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.148 4.584 11.753 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -1.662 3.928 13.295 1.00 0.00 H new ATOM 615 N GLN A 43 -2.260 1.535 12.526 1.00 0.00 N ATOM 616 CA GLN A 43 -3.345 0.658 12.102 1.00 0.00 C ATOM 617 C GLN A 43 -4.247 1.359 11.092 1.00 0.00 C ATOM 618 O GLN A 43 -4.919 0.710 10.291 1.00 0.00 O ATOM 619 CB GLN A 43 -4.166 0.208 13.312 1.00 0.00 C ATOM 620 CG GLN A 43 -4.748 1.359 14.115 1.00 0.00 C ATOM 621 CD GLN A 43 -5.351 0.908 15.430 1.00 0.00 C ATOM 622 OE1 GLN A 43 -6.445 0.343 15.463 1.00 0.00 O ATOM 623 NE2 GLN A 43 -4.639 1.153 16.524 1.00 0.00 N ATOM 0 H GLN A 43 -2.359 1.902 13.473 1.00 0.00 H new ATOM 0 HA GLN A 43 -2.907 -0.218 11.623 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -4.979 -0.433 12.971 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -3.535 -0.396 13.964 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -3.966 2.092 14.311 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -5.513 1.860 13.522 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -3.737 1.624 16.451 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -4.994 0.870 17.437 1.00 0.00 H new ATOM 632 N GLU A 44 -4.257 2.688 11.136 1.00 0.00 N ATOM 633 CA GLU A 44 -5.079 3.475 10.224 1.00 0.00 C ATOM 634 C GLU A 44 -4.240 4.032 9.078 1.00 0.00 C ATOM 635 O GLU A 44 -4.776 4.522 8.084 1.00 0.00 O ATOM 636 CB GLU A 44 -5.758 4.622 10.976 1.00 0.00 C ATOM 637 CG GLU A 44 -6.882 4.169 11.893 1.00 0.00 C ATOM 638 CD GLU A 44 -7.803 5.305 12.292 1.00 0.00 C ATOM 639 OE1 GLU A 44 -7.479 6.016 13.266 1.00 0.00 O ATOM 640 OE2 GLU A 44 -8.849 5.482 11.632 1.00 0.00 O ATOM 0 H GLU A 44 -3.706 3.241 11.792 1.00 0.00 H new ATOM 0 HA GLU A 44 -5.843 2.819 9.807 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -5.010 5.151 11.566 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -6.155 5.334 10.253 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -7.463 3.394 11.394 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -6.455 3.720 12.790 1.00 0.00 H new ATOM 647 N TRP A 45 -2.922 3.950 9.224 1.00 0.00 N ATOM 648 CA TRP A 45 -2.009 4.445 8.201 1.00 0.00 C ATOM 649 C TRP A 45 -0.866 3.462 7.969 1.00 0.00 C ATOM 650 O TRP A 45 -0.327 2.890 8.916 1.00 0.00 O ATOM 651 CB TRP A 45 -1.449 5.811 8.605 1.00 0.00 C ATOM 652 CG TRP A 45 -2.460 6.913 8.529 1.00 0.00 C ATOM 653 CD1 TRP A 45 -3.591 7.042 9.283 1.00 0.00 C ATOM 654 CD2 TRP A 45 -2.433 8.043 7.648 1.00 0.00 C ATOM 655 NE1 TRP A 45 -4.269 8.183 8.924 1.00 0.00 N ATOM 656 CE2 TRP A 45 -3.579 8.814 7.924 1.00 0.00 C ATOM 657 CE3 TRP A 45 -1.551 8.477 6.655 1.00 0.00 C ATOM 658 CZ2 TRP A 45 -3.863 9.993 7.241 1.00 0.00 C ATOM 659 CZ3 TRP A 45 -1.835 9.647 5.978 1.00 0.00 C ATOM 660 CH2 TRP A 45 -2.983 10.395 6.274 1.00 0.00 C ATOM 0 H TRP A 45 -2.463 3.546 10.040 1.00 0.00 H new ATOM 0 HA TRP A 45 -2.568 4.550 7.271 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -1.063 5.751 9.623 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -0.606 6.056 7.959 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -3.907 6.349 10.049 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -5.144 8.507 9.336 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -0.663 7.908 6.421 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -4.747 10.570 7.467 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -1.161 9.991 5.207 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -3.176 11.306 5.728 1.00 0.00 H new ATOM 671 N TRP A 46 -0.504 3.271 6.706 1.00 0.00 N ATOM 672 CA TRP A 46 0.576 2.357 6.351 1.00 0.00 C ATOM 673 C TRP A 46 1.554 3.016 5.385 1.00 0.00 C ATOM 674 O TRP A 46 1.269 4.076 4.828 1.00 0.00 O ATOM 675 CB TRP A 46 0.006 1.080 5.728 1.00 0.00 C ATOM 676 CG TRP A 46 -0.599 0.147 6.732 1.00 0.00 C ATOM 677 CD1 TRP A 46 -0.367 0.129 8.078 1.00 0.00 C ATOM 678 CD2 TRP A 46 -1.534 -0.905 6.471 1.00 0.00 C ATOM 679 NE1 TRP A 46 -1.101 -0.871 8.668 1.00 0.00 N ATOM 680 CE2 TRP A 46 -1.827 -1.518 7.704 1.00 0.00 C ATOM 681 CE3 TRP A 46 -2.154 -1.386 5.314 1.00 0.00 C ATOM 682 CZ2 TRP A 46 -2.711 -2.588 7.812 1.00 0.00 C ATOM 683 CZ3 TRP A 46 -3.031 -2.449 5.422 1.00 0.00 C ATOM 684 CH2 TRP A 46 -3.304 -3.040 6.663 1.00 0.00 C ATOM 0 H TRP A 46 -0.942 3.736 5.911 1.00 0.00 H new ATOM 0 HA TRP A 46 1.115 2.100 7.263 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -0.751 1.350 4.992 1.00 0.00 H new ATOM 0 HB3 TRP A 46 0.800 0.560 5.192 1.00 0.00 H new ATOM 0 HD1 TRP A 46 0.296 0.802 8.601 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -1.105 -1.095 9.663 1.00 0.00 H new ATOM 0 HE3 TRP A 46 -1.952 -0.935 4.354 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 -2.922 -3.045 8.767 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 -3.514 -2.831 4.535 1.00 0.00 H new ATOM 0 HH2 TRP A 46 -3.995 -3.868 6.714 1.00 0.00 H new ATOM 695 N ILE A 47 2.705 2.384 5.192 1.00 0.00 N ATOM 696 CA ILE A 47 3.724 2.909 4.292 1.00 0.00 C ATOM 697 C ILE A 47 4.103 1.882 3.230 1.00 0.00 C ATOM 698 O ILE A 47 4.247 0.696 3.523 1.00 0.00 O ATOM 699 CB ILE A 47 4.991 3.330 5.060 1.00 0.00 C ATOM 700 CG1 ILE A 47 4.613 4.091 6.332 1.00 0.00 C ATOM 701 CG2 ILE A 47 5.889 4.181 4.174 1.00 0.00 C ATOM 702 CD1 ILE A 47 5.702 4.091 7.382 1.00 0.00 C ATOM 0 H ILE A 47 2.956 1.506 5.647 1.00 0.00 H new ATOM 0 HA ILE A 47 3.295 3.786 3.808 1.00 0.00 H new ATOM 0 HB ILE A 47 5.540 2.433 5.346 1.00 0.00 H new ATOM 0 HG12 ILE A 47 4.371 5.121 6.071 1.00 0.00 H new ATOM 0 HG13 ILE A 47 3.711 3.649 6.756 1.00 0.00 H new ATOM 0 HG21 ILE A 47 6.780 4.471 4.731 1.00 0.00 H new ATOM 0 HG22 ILE A 47 6.181 3.607 3.294 1.00 0.00 H new ATOM 0 HG23 ILE A 47 5.350 5.075 3.861 1.00 0.00 H new ATOM 0 HD11 ILE A 47 5.365 4.649 8.256 1.00 0.00 H new ATOM 0 HD12 ILE A 47 5.928 3.065 7.671 1.00 0.00 H new ATOM 0 HD13 ILE A 47 6.599 4.560 6.976 1.00 0.00 H new ATOM 714 N GLY A 48 4.268 2.347 1.996 1.00 0.00 N ATOM 715 CA GLY A 48 4.631 1.457 0.910 1.00 0.00 C ATOM 716 C GLY A 48 5.040 2.206 -0.343 1.00 0.00 C ATOM 717 O GLY A 48 5.271 3.416 -0.304 1.00 0.00 O ATOM 0 H GLY A 48 4.157 3.325 1.729 1.00 0.00 H new ATOM 0 HA2 GLY A 48 5.452 0.815 1.230 1.00 0.00 H new ATOM 0 HA3 GLY A 48 3.787 0.806 0.681 1.00 0.00 H new ATOM 721 N HIS A 49 5.131 1.488 -1.458 1.00 0.00 N ATOM 722 CA HIS A 49 5.515 2.094 -2.728 1.00 0.00 C ATOM 723 C HIS A 49 4.692 1.517 -3.876 1.00 0.00 C ATOM 724 O HIS A 49 4.376 0.327 -3.889 1.00 0.00 O ATOM 725 CB HIS A 49 7.005 1.872 -2.992 1.00 0.00 C ATOM 726 CG HIS A 49 7.411 0.430 -2.962 1.00 0.00 C ATOM 727 ND1 HIS A 49 6.893 -0.515 -3.822 1.00 0.00 N ATOM 728 CD2 HIS A 49 8.291 -0.225 -2.171 1.00 0.00 C ATOM 729 CE1 HIS A 49 7.437 -1.690 -3.559 1.00 0.00 C ATOM 730 NE2 HIS A 49 8.289 -1.542 -2.561 1.00 0.00 N ATOM 0 H HIS A 49 4.944 0.486 -1.508 1.00 0.00 H new ATOM 0 HA HIS A 49 5.319 3.165 -2.666 1.00 0.00 H new ATOM 0 HB2 HIS A 49 7.260 2.292 -3.965 1.00 0.00 H new ATOM 0 HB3 HIS A 49 7.583 2.419 -2.247 1.00 0.00 H new ATOM 0 HD1 HIS A 49 6.199 -0.335 -4.547 1.00 0.00 H new ATOM 0 HD2 HIS A 49 8.885 0.207 -1.379 1.00 0.00 H new ATOM 0 HE1 HIS A 49 7.221 -2.615 -4.073 1.00 0.00 H new ATOM 739 N ILE A 50 4.349 2.368 -4.837 1.00 0.00 N ATOM 740 CA ILE A 50 3.563 1.943 -5.988 1.00 0.00 C ATOM 741 C ILE A 50 4.239 0.787 -6.718 1.00 0.00 C ATOM 742 O ILE A 50 5.330 0.940 -7.267 1.00 0.00 O ATOM 743 CB ILE A 50 3.342 3.102 -6.979 1.00 0.00 C ATOM 744 CG1 ILE A 50 2.507 4.205 -6.327 1.00 0.00 C ATOM 745 CG2 ILE A 50 2.667 2.595 -8.244 1.00 0.00 C ATOM 746 CD1 ILE A 50 1.089 3.782 -6.008 1.00 0.00 C ATOM 0 H ILE A 50 4.603 3.356 -4.841 1.00 0.00 H new ATOM 0 HA ILE A 50 2.597 1.614 -5.606 1.00 0.00 H new ATOM 0 HB ILE A 50 4.311 3.519 -7.251 1.00 0.00 H new ATOM 0 HG12 ILE A 50 2.997 4.525 -5.408 1.00 0.00 H new ATOM 0 HG13 ILE A 50 2.479 5.069 -6.991 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.518 3.425 -8.934 1.00 0.00 H new ATOM 0 HG22 ILE A 50 3.297 1.840 -8.715 1.00 0.00 H new ATOM 0 HG23 ILE A 50 1.702 2.156 -7.991 1.00 0.00 H new ATOM 0 HD11 ILE A 50 0.556 4.614 -5.548 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.581 3.489 -6.927 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.107 2.938 -5.319 1.00 0.00 H new ATOM 758 N GLU A 51 3.581 -0.369 -6.723 1.00 0.00 N ATOM 759 CA GLU A 51 4.119 -1.550 -7.387 1.00 0.00 C ATOM 760 C GLU A 51 4.885 -1.164 -8.650 1.00 0.00 C ATOM 761 O GLU A 51 4.368 -0.452 -9.509 1.00 0.00 O ATOM 762 CB GLU A 51 2.991 -2.522 -7.740 1.00 0.00 C ATOM 763 CG GLU A 51 3.480 -3.829 -8.344 1.00 0.00 C ATOM 764 CD GLU A 51 3.849 -3.691 -9.808 1.00 0.00 C ATOM 765 OE1 GLU A 51 2.999 -3.222 -10.593 1.00 0.00 O ATOM 766 OE2 GLU A 51 4.988 -4.054 -10.169 1.00 0.00 O ATOM 0 H GLU A 51 2.676 -0.512 -6.275 1.00 0.00 H new ATOM 0 HA GLU A 51 4.809 -2.038 -6.699 1.00 0.00 H new ATOM 0 HB2 GLU A 51 2.416 -2.740 -6.840 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.312 -2.038 -8.443 1.00 0.00 H new ATOM 0 HG2 GLU A 51 4.348 -4.181 -7.786 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.704 -4.587 -8.238 1.00 0.00 H new ATOM 773 N GLY A 52 6.122 -1.639 -8.753 1.00 0.00 N ATOM 774 CA GLY A 52 6.941 -1.332 -9.911 1.00 0.00 C ATOM 775 C GLY A 52 7.719 -0.042 -9.748 1.00 0.00 C ATOM 776 O GLY A 52 8.880 0.044 -10.147 1.00 0.00 O ATOM 0 H GLY A 52 6.572 -2.231 -8.055 1.00 0.00 H new ATOM 0 HA2 GLY A 52 7.637 -2.152 -10.087 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.304 -1.259 -10.793 1.00 0.00 H new ATOM 780 N GLN A 53 7.079 0.962 -9.158 1.00 0.00 N ATOM 781 CA GLN A 53 7.719 2.255 -8.944 1.00 0.00 C ATOM 782 C GLN A 53 8.080 2.447 -7.475 1.00 0.00 C ATOM 783 O GLN A 53 7.306 2.990 -6.686 1.00 0.00 O ATOM 784 CB GLN A 53 6.801 3.387 -9.408 1.00 0.00 C ATOM 785 CG GLN A 53 6.717 3.521 -10.920 1.00 0.00 C ATOM 786 CD GLN A 53 6.327 4.918 -11.361 1.00 0.00 C ATOM 787 OE1 GLN A 53 7.181 5.729 -11.721 1.00 0.00 O ATOM 788 NE2 GLN A 53 5.031 5.207 -11.335 1.00 0.00 N ATOM 0 H GLN A 53 6.118 0.905 -8.820 1.00 0.00 H new ATOM 0 HA GLN A 53 8.637 2.278 -9.531 1.00 0.00 H new ATOM 0 HB2 GLN A 53 5.800 3.218 -9.010 1.00 0.00 H new ATOM 0 HB3 GLN A 53 7.157 4.328 -8.987 1.00 0.00 H new ATOM 0 HG2 GLN A 53 7.681 3.262 -11.358 1.00 0.00 H new ATOM 0 HG3 GLN A 53 5.989 2.806 -11.304 1.00 0.00 H new ATOM 0 HE21 GLN A 53 4.358 4.504 -11.030 1.00 0.00 H new ATOM 0 HE22 GLN A 53 4.709 6.132 -11.621 1.00 0.00 H new ATOM 797 N PRO A 54 9.283 1.992 -7.095 1.00 0.00 N ATOM 798 CA PRO A 54 9.773 2.102 -5.718 1.00 0.00 C ATOM 799 C PRO A 54 10.088 3.542 -5.329 1.00 0.00 C ATOM 800 O PRO A 54 9.856 3.952 -4.192 1.00 0.00 O ATOM 801 CB PRO A 54 11.052 1.260 -5.728 1.00 0.00 C ATOM 802 CG PRO A 54 11.507 1.279 -7.147 1.00 0.00 C ATOM 803 CD PRO A 54 10.257 1.333 -7.982 1.00 0.00 C ATOM 0 HA PRO A 54 9.031 1.767 -4.993 1.00 0.00 H new ATOM 0 HB2 PRO A 54 11.808 1.680 -5.064 1.00 0.00 H new ATOM 0 HB3 PRO A 54 10.859 0.243 -5.388 1.00 0.00 H new ATOM 0 HG2 PRO A 54 12.144 2.142 -7.341 1.00 0.00 H new ATOM 0 HG3 PRO A 54 12.094 0.391 -7.380 1.00 0.00 H new ATOM 0 HD2 PRO A 54 10.411 1.899 -8.901 1.00 0.00 H new ATOM 0 HD3 PRO A 54 9.925 0.337 -8.274 1.00 0.00 H new ATOM 811 N GLU A 55 10.616 4.307 -6.281 1.00 0.00 N ATOM 812 CA GLU A 55 10.961 5.701 -6.035 1.00 0.00 C ATOM 813 C GLU A 55 9.819 6.430 -5.333 1.00 0.00 C ATOM 814 O GLU A 55 10.043 7.370 -4.571 1.00 0.00 O ATOM 815 CB GLU A 55 11.298 6.406 -7.351 1.00 0.00 C ATOM 816 CG GLU A 55 10.293 6.138 -8.460 1.00 0.00 C ATOM 817 CD GLU A 55 10.535 6.996 -9.686 1.00 0.00 C ATOM 818 OE1 GLU A 55 10.494 8.237 -9.560 1.00 0.00 O ATOM 819 OE2 GLU A 55 10.766 6.425 -10.773 1.00 0.00 O ATOM 0 H GLU A 55 10.813 3.984 -7.228 1.00 0.00 H new ATOM 0 HA GLU A 55 11.836 5.722 -5.385 1.00 0.00 H new ATOM 0 HB2 GLU A 55 11.353 7.480 -7.174 1.00 0.00 H new ATOM 0 HB3 GLU A 55 12.286 6.086 -7.682 1.00 0.00 H new ATOM 0 HG2 GLU A 55 10.341 5.086 -8.742 1.00 0.00 H new ATOM 0 HG3 GLU A 55 9.286 6.322 -8.085 1.00 0.00 H new ATOM 826 N ARG A 56 8.593 5.989 -5.598 1.00 0.00 N ATOM 827 CA ARG A 56 7.415 6.599 -4.993 1.00 0.00 C ATOM 828 C ARG A 56 6.997 5.844 -3.735 1.00 0.00 C ATOM 829 O ARG A 56 6.459 4.739 -3.810 1.00 0.00 O ATOM 830 CB ARG A 56 6.258 6.625 -5.994 1.00 0.00 C ATOM 831 CG ARG A 56 6.451 7.624 -7.123 1.00 0.00 C ATOM 832 CD ARG A 56 5.239 7.669 -8.040 1.00 0.00 C ATOM 833 NE ARG A 56 4.181 8.524 -7.508 1.00 0.00 N ATOM 834 CZ ARG A 56 4.266 9.848 -7.448 1.00 0.00 C ATOM 835 NH1 ARG A 56 5.354 10.466 -7.886 1.00 0.00 N ATOM 836 NH2 ARG A 56 3.261 10.557 -6.951 1.00 0.00 N ATOM 0 H ARG A 56 8.390 5.212 -6.227 1.00 0.00 H new ATOM 0 HA ARG A 56 7.669 7.622 -4.714 1.00 0.00 H new ATOM 0 HB2 ARG A 56 6.134 5.629 -6.419 1.00 0.00 H new ATOM 0 HB3 ARG A 56 5.336 6.862 -5.464 1.00 0.00 H new ATOM 0 HG2 ARG A 56 6.631 8.615 -6.707 1.00 0.00 H new ATOM 0 HG3 ARG A 56 7.336 7.356 -7.700 1.00 0.00 H new ATOM 0 HD2 ARG A 56 5.541 8.034 -9.022 1.00 0.00 H new ATOM 0 HD3 ARG A 56 4.853 6.659 -8.180 1.00 0.00 H new ATOM 0 HE ARG A 56 3.330 8.080 -7.164 1.00 0.00 H new ATOM 0 HH11 ARG A 56 6.128 9.925 -8.270 1.00 0.00 H new ATOM 0 HH12 ARG A 56 5.417 11.483 -7.839 1.00 0.00 H new ATOM 0 HH21 ARG A 56 2.422 10.085 -6.614 1.00 0.00 H new ATOM 0 HH22 ARG A 56 3.328 11.574 -6.906 1.00 0.00 H new ATOM 850 N LYS A 57 7.247 6.449 -2.579 1.00 0.00 N ATOM 851 CA LYS A 57 6.896 5.836 -1.303 1.00 0.00 C ATOM 852 C LYS A 57 6.410 6.887 -0.310 1.00 0.00 C ATOM 853 O LYS A 57 7.140 7.816 0.033 1.00 0.00 O ATOM 854 CB LYS A 57 8.101 5.090 -0.723 1.00 0.00 C ATOM 855 CG LYS A 57 9.298 5.985 -0.455 1.00 0.00 C ATOM 856 CD LYS A 57 10.593 5.189 -0.420 1.00 0.00 C ATOM 857 CE LYS A 57 11.795 6.066 -0.738 1.00 0.00 C ATOM 858 NZ LYS A 57 12.372 6.681 0.490 1.00 0.00 N ATOM 0 H LYS A 57 7.691 7.364 -2.499 1.00 0.00 H new ATOM 0 HA LYS A 57 6.088 5.127 -1.480 1.00 0.00 H new ATOM 0 HB2 LYS A 57 7.805 4.606 0.207 1.00 0.00 H new ATOM 0 HB3 LYS A 57 8.396 4.300 -1.414 1.00 0.00 H new ATOM 0 HG2 LYS A 57 9.361 6.751 -1.228 1.00 0.00 H new ATOM 0 HG3 LYS A 57 9.162 6.502 0.495 1.00 0.00 H new ATOM 0 HD2 LYS A 57 10.719 4.740 0.565 1.00 0.00 H new ATOM 0 HD3 LYS A 57 10.538 4.371 -1.138 1.00 0.00 H new ATOM 0 HE2 LYS A 57 12.558 5.470 -1.238 1.00 0.00 H new ATOM 0 HE3 LYS A 57 11.498 6.852 -1.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 13.189 7.271 0.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 11.652 7.271 0.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 12.679 5.931 1.142 1.00 0.00 H new ATOM 872 N GLY A 58 5.172 6.733 0.149 1.00 0.00 N ATOM 873 CA GLY A 58 4.611 7.675 1.099 1.00 0.00 C ATOM 874 C GLY A 58 3.468 7.081 1.899 1.00 0.00 C ATOM 875 O GLY A 58 2.692 6.276 1.383 1.00 0.00 O ATOM 0 H GLY A 58 4.548 5.973 -0.120 1.00 0.00 H new ATOM 0 HA2 GLY A 58 5.393 8.008 1.781 1.00 0.00 H new ATOM 0 HA3 GLY A 58 4.257 8.557 0.565 1.00 0.00 H new ATOM 879 N VAL A 59 3.364 7.477 3.164 1.00 0.00 N ATOM 880 CA VAL A 59 2.308 6.977 4.037 1.00 0.00 C ATOM 881 C VAL A 59 0.930 7.259 3.449 1.00 0.00 C ATOM 882 O VAL A 59 0.706 8.302 2.833 1.00 0.00 O ATOM 883 CB VAL A 59 2.394 7.608 5.440 1.00 0.00 C ATOM 884 CG1 VAL A 59 1.964 9.066 5.397 1.00 0.00 C ATOM 885 CG2 VAL A 59 1.548 6.824 6.429 1.00 0.00 C ATOM 0 H VAL A 59 3.998 8.142 3.607 1.00 0.00 H new ATOM 0 HA VAL A 59 2.451 5.900 4.122 1.00 0.00 H new ATOM 0 HB VAL A 59 3.431 7.570 5.773 1.00 0.00 H new ATOM 0 HG11 VAL A 59 2.031 9.495 6.397 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.617 9.618 4.721 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.935 9.132 5.043 1.00 0.00 H new ATOM 0 HG21 VAL A 59 1.621 7.284 7.415 1.00 0.00 H new ATOM 0 HG22 VAL A 59 0.508 6.829 6.102 1.00 0.00 H new ATOM 0 HG23 VAL A 59 1.907 5.796 6.481 1.00 0.00 H new ATOM 895 N PHE A 60 0.007 6.322 3.643 1.00 0.00 N ATOM 896 CA PHE A 60 -1.350 6.468 3.131 1.00 0.00 C ATOM 897 C PHE A 60 -2.364 5.871 4.102 1.00 0.00 C ATOM 898 O PHE A 60 -2.071 4.938 4.849 1.00 0.00 O ATOM 899 CB PHE A 60 -1.478 5.794 1.763 1.00 0.00 C ATOM 900 CG PHE A 60 -1.037 4.359 1.759 1.00 0.00 C ATOM 901 CD1 PHE A 60 0.298 4.032 1.585 1.00 0.00 C ATOM 902 CD2 PHE A 60 -1.957 3.337 1.929 1.00 0.00 C ATOM 903 CE1 PHE A 60 0.707 2.711 1.580 1.00 0.00 C ATOM 904 CE2 PHE A 60 -1.554 2.015 1.925 1.00 0.00 C ATOM 905 CZ PHE A 60 -0.220 1.702 1.751 1.00 0.00 C ATOM 0 H PHE A 60 0.175 5.454 4.151 1.00 0.00 H new ATOM 0 HA PHE A 60 -1.559 7.532 3.024 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -2.516 5.848 1.436 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -0.886 6.350 1.036 1.00 0.00 H new ATOM 0 HD1 PHE A 60 1.027 4.817 1.452 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -3.001 3.576 2.066 1.00 0.00 H new ATOM 0 HE1 PHE A 60 1.750 2.469 1.442 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -2.281 1.228 2.058 1.00 0.00 H new ATOM 0 HZ PHE A 60 0.098 0.670 1.749 1.00 0.00 H new ATOM 915 N PRO A 61 -3.587 6.421 4.091 1.00 0.00 N ATOM 916 CA PRO A 61 -4.671 5.959 4.964 1.00 0.00 C ATOM 917 C PRO A 61 -5.182 4.577 4.573 1.00 0.00 C ATOM 918 O PRO A 61 -5.607 4.360 3.437 1.00 0.00 O ATOM 919 CB PRO A 61 -5.765 7.011 4.760 1.00 0.00 C ATOM 920 CG PRO A 61 -5.500 7.574 3.407 1.00 0.00 C ATOM 921 CD PRO A 61 -4.008 7.535 3.226 1.00 0.00 C ATOM 0 HA PRO A 61 -4.345 5.859 5.999 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -6.758 6.566 4.816 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -5.719 7.784 5.527 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -6.002 6.989 2.636 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -5.876 8.594 3.329 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -3.734 7.361 2.185 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -3.542 8.474 3.525 1.00 0.00 H new ATOM 929 N VAL A 62 -5.138 3.644 5.519 1.00 0.00 N ATOM 930 CA VAL A 62 -5.598 2.283 5.272 1.00 0.00 C ATOM 931 C VAL A 62 -7.097 2.250 5.000 1.00 0.00 C ATOM 932 O VAL A 62 -7.635 1.242 4.543 1.00 0.00 O ATOM 933 CB VAL A 62 -5.284 1.360 6.464 1.00 0.00 C ATOM 934 CG1 VAL A 62 -5.773 -0.054 6.189 1.00 0.00 C ATOM 935 CG2 VAL A 62 -3.792 1.367 6.765 1.00 0.00 C ATOM 0 H VAL A 62 -4.788 3.806 6.463 1.00 0.00 H new ATOM 0 HA VAL A 62 -5.064 1.924 4.392 1.00 0.00 H new ATOM 0 HB VAL A 62 -5.811 1.737 7.341 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -5.542 -0.691 7.043 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -6.851 -0.041 6.027 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -5.277 -0.444 5.300 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -3.588 0.709 7.610 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -3.243 1.016 5.891 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -3.475 2.381 7.009 1.00 0.00 H new ATOM 945 N SER A 63 -7.769 3.362 5.283 1.00 0.00 N ATOM 946 CA SER A 63 -9.208 3.460 5.072 1.00 0.00 C ATOM 947 C SER A 63 -9.525 3.751 3.608 1.00 0.00 C ATOM 948 O SER A 63 -10.683 3.718 3.192 1.00 0.00 O ATOM 949 CB SER A 63 -9.802 4.555 5.960 1.00 0.00 C ATOM 950 OG SER A 63 -9.871 4.134 7.311 1.00 0.00 O ATOM 0 H SER A 63 -7.339 4.207 5.659 1.00 0.00 H new ATOM 0 HA SER A 63 -9.654 2.502 5.339 1.00 0.00 H new ATOM 0 HB2 SER A 63 -9.194 5.456 5.887 1.00 0.00 H new ATOM 0 HB3 SER A 63 -10.799 4.814 5.605 1.00 0.00 H new ATOM 0 HG SER A 63 -10.252 4.852 7.858 1.00 0.00 H new ATOM 956 N PHE A 64 -8.485 4.036 2.830 1.00 0.00 N ATOM 957 CA PHE A 64 -8.650 4.334 1.412 1.00 0.00 C ATOM 958 C PHE A 64 -8.195 3.158 0.553 1.00 0.00 C ATOM 959 O PHE A 64 -8.371 3.159 -0.665 1.00 0.00 O ATOM 960 CB PHE A 64 -7.859 5.590 1.038 1.00 0.00 C ATOM 961 CG PHE A 64 -8.564 6.869 1.389 1.00 0.00 C ATOM 962 CD1 PHE A 64 -9.244 6.992 2.591 1.00 0.00 C ATOM 963 CD2 PHE A 64 -8.546 7.946 0.520 1.00 0.00 C ATOM 964 CE1 PHE A 64 -9.894 8.168 2.915 1.00 0.00 C ATOM 965 CE2 PHE A 64 -9.193 9.125 0.840 1.00 0.00 C ATOM 966 CZ PHE A 64 -9.868 9.236 2.040 1.00 0.00 C ATOM 0 H PHE A 64 -7.520 4.067 3.158 1.00 0.00 H new ATOM 0 HA PHE A 64 -9.709 4.510 1.224 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -6.894 5.566 1.544 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -7.658 5.577 -0.033 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -9.266 6.161 3.281 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -8.020 7.864 -0.420 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -10.423 8.252 3.853 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -9.171 9.958 0.153 1.00 0.00 H new ATOM 0 HZ PHE A 64 -10.374 10.156 2.293 1.00 0.00 H new ATOM 976 N VAL A 65 -7.609 2.153 1.198 1.00 0.00 N ATOM 977 CA VAL A 65 -7.129 0.970 0.494 1.00 0.00 C ATOM 978 C VAL A 65 -7.735 -0.301 1.078 1.00 0.00 C ATOM 979 O VAL A 65 -8.292 -0.288 2.177 1.00 0.00 O ATOM 980 CB VAL A 65 -5.593 0.867 0.553 1.00 0.00 C ATOM 981 CG1 VAL A 65 -4.955 2.217 0.263 1.00 0.00 C ATOM 982 CG2 VAL A 65 -5.147 0.336 1.906 1.00 0.00 C ATOM 0 H VAL A 65 -7.456 2.135 2.206 1.00 0.00 H new ATOM 0 HA VAL A 65 -7.440 1.073 -0.546 1.00 0.00 H new ATOM 0 HB VAL A 65 -5.263 0.165 -0.213 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -3.870 2.124 0.309 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -5.248 2.552 -0.732 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -5.289 2.944 1.004 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -4.059 0.270 1.930 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -5.487 1.011 2.692 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -5.575 -0.654 2.067 1.00 0.00 H new ATOM 992 N HIS A 66 -7.624 -1.399 0.337 1.00 0.00 N ATOM 993 CA HIS A 66 -8.161 -2.680 0.782 1.00 0.00 C ATOM 994 C HIS A 66 -7.172 -3.808 0.506 1.00 0.00 C ATOM 995 O HIS A 66 -6.778 -4.035 -0.637 1.00 0.00 O ATOM 996 CB HIS A 66 -9.491 -2.969 0.085 1.00 0.00 C ATOM 997 CG HIS A 66 -9.341 -3.723 -1.201 1.00 0.00 C ATOM 998 ND1 HIS A 66 -9.015 -3.117 -2.396 1.00 0.00 N ATOM 999 CD2 HIS A 66 -9.472 -5.042 -1.474 1.00 0.00 C ATOM 1000 CE1 HIS A 66 -8.954 -4.030 -3.348 1.00 0.00 C ATOM 1001 NE2 HIS A 66 -9.228 -5.207 -2.815 1.00 0.00 N ATOM 0 H HIS A 66 -7.167 -1.427 -0.574 1.00 0.00 H new ATOM 0 HA HIS A 66 -8.329 -2.623 1.858 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -10.129 -3.540 0.759 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.000 -2.026 -0.113 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -9.722 -5.820 -0.768 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -8.720 -3.846 -4.386 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -9.254 -6.094 -3.318 1.00 0.00 H new ATOM 1010 N ILE A 67 -6.775 -4.511 1.562 1.00 0.00 N ATOM 1011 CA ILE A 67 -5.833 -5.616 1.434 1.00 0.00 C ATOM 1012 C ILE A 67 -6.323 -6.640 0.416 1.00 0.00 C ATOM 1013 O ILE A 67 -7.385 -7.241 0.585 1.00 0.00 O ATOM 1014 CB ILE A 67 -5.603 -6.320 2.784 1.00 0.00 C ATOM 1015 CG1 ILE A 67 -5.175 -5.305 3.845 1.00 0.00 C ATOM 1016 CG2 ILE A 67 -4.557 -7.415 2.638 1.00 0.00 C ATOM 1017 CD1 ILE A 67 -4.918 -5.923 5.202 1.00 0.00 C ATOM 0 H ILE A 67 -7.091 -4.335 2.516 1.00 0.00 H new ATOM 0 HA ILE A 67 -4.890 -5.189 1.092 1.00 0.00 H new ATOM 0 HB ILE A 67 -6.539 -6.779 3.103 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -4.271 -4.798 3.508 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -5.949 -4.544 3.942 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -4.405 -7.904 3.600 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -4.898 -8.149 1.908 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -3.617 -6.978 2.301 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -4.619 -5.146 5.905 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -5.827 -6.405 5.560 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -4.123 -6.664 5.120 1.00 0.00 H new ATOM 1029 N LEU A 68 -5.542 -6.837 -0.641 1.00 0.00 N ATOM 1030 CA LEU A 68 -5.895 -7.791 -1.687 1.00 0.00 C ATOM 1031 C LEU A 68 -5.745 -9.224 -1.188 1.00 0.00 C ATOM 1032 O LEU A 68 -4.632 -9.716 -1.004 1.00 0.00 O ATOM 1033 CB LEU A 68 -5.016 -7.573 -2.919 1.00 0.00 C ATOM 1034 CG LEU A 68 -5.090 -6.187 -3.561 1.00 0.00 C ATOM 1035 CD1 LEU A 68 -3.776 -5.845 -4.248 1.00 0.00 C ATOM 1036 CD2 LEU A 68 -6.245 -6.118 -4.550 1.00 0.00 C ATOM 0 H LEU A 68 -4.660 -6.349 -0.796 1.00 0.00 H new ATOM 0 HA LEU A 68 -6.938 -7.628 -1.959 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -3.980 -7.767 -2.640 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -5.288 -8.314 -3.670 1.00 0.00 H new ATOM 0 HG LEU A 68 -5.267 -5.453 -2.775 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -3.848 -4.855 -4.699 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -2.969 -5.852 -3.515 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -3.568 -6.583 -5.023 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -6.282 -5.125 -4.997 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -6.099 -6.863 -5.332 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -7.182 -6.317 -4.030 1.00 0.00 H new