USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 239 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 14 CYS SG : rot -36:sc= 1.71 USER MOD Set 1.2: A 16 CYS SG : rot 100:sc= 0.234 USER MOD Set 1.3: A 28 CYS SG : rot -26:sc= 0.596 USER MOD Set 1.4: A 33 CYS SG : rot 136:sc= 0.012 USER MOD Set 1.5: A 35 CYS SG : rot 123:sc= 0.499 USER MOD Set 1.6: A 42 CYS SG : rot -102:sc= 1.1 USER MOD Set 1.7: A 45 CYS SG : rot 63:sc= -0.702 USER MOD Set 1.8: A 47 CYS SG : rot -159:sc= -1.88! USER MOD Set 1.9: A 50 CYS SG : rot 129:sc= 0.273 USER MOD Set 1.10: A 52 ASN : amide:sc= -3.21! C(o=-1.4!,f=-5.9!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot -27:sc= 0.678 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.072 USER MOD Single : A 30 ASN : amide:sc= 0.808 K(o=0.81,f=-7.5!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 88:sc= 0.00283 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= -4.08! C(o=-4.1!,f=-4.2!) USER MOD Single : A 41 SER OG : rot 180:sc= 0.115 USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 LYS NZ :NH3+ -125:sc= 0.0215 (180deg=0) USER MOD Single : A 54 HIS :FLIP no HD1:sc= -0.637 F(o=-2.7!,f=-0.64) USER MOD ----------------------------------------------------------------- ATOM 64 N PRO A 12 -8.389 -0.561 -4.601 1.00 0.00 N ATOM 65 CA PRO A 12 -7.126 -1.212 -4.942 1.00 0.00 C ATOM 66 C PRO A 12 -6.541 -1.954 -3.736 1.00 0.00 C ATOM 67 O PRO A 12 -6.556 -1.449 -2.600 1.00 0.00 O ATOM 68 CB PRO A 12 -6.200 -0.063 -5.313 1.00 0.00 C ATOM 69 CG PRO A 12 -7.091 1.076 -5.657 1.00 0.00 C ATOM 70 CD PRO A 12 -8.372 0.871 -4.907 1.00 0.00 C ATOM 0 HA PRO A 12 -7.255 -1.946 -5.738 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.541 0.192 -4.483 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.563 -0.330 -6.156 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.630 2.024 -5.380 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.274 1.112 -6.731 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.401 1.472 -3.998 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.235 1.159 -5.508 1.00 0.00 H new ATOM 78 N LYS A 13 -6.022 -3.117 -3.991 1.00 0.00 N ATOM 79 CA LYS A 13 -5.465 -3.985 -2.971 1.00 0.00 C ATOM 80 C LYS A 13 -4.159 -4.542 -3.484 1.00 0.00 C ATOM 81 O LYS A 13 -3.970 -4.666 -4.701 1.00 0.00 O ATOM 82 CB LYS A 13 -6.453 -5.119 -2.624 1.00 0.00 C ATOM 83 CG LYS A 13 -7.782 -4.603 -2.093 1.00 0.00 C ATOM 84 CD LYS A 13 -8.780 -5.702 -1.808 1.00 0.00 C ATOM 85 CE LYS A 13 -10.064 -5.091 -1.281 1.00 0.00 C ATOM 86 NZ LYS A 13 -11.086 -6.096 -0.930 1.00 0.00 N ATOM 0 H LYS A 13 -5.968 -3.507 -4.932 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.287 -3.420 -2.056 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.632 -5.723 -3.514 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.000 -5.774 -1.880 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.605 -4.037 -1.179 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.211 -3.911 -2.818 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.981 -6.271 -2.716 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.370 -6.400 -1.078 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.838 -4.490 -0.400 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.472 -4.415 -2.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.938 -5.616 -0.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.328 -6.654 -1.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.713 -6.727 -0.192 1.00 0.00 H new ATOM 100 N CYS A 14 -3.251 -4.868 -2.596 1.00 0.00 N ATOM 101 CA CYS A 14 -1.943 -5.301 -3.011 1.00 0.00 C ATOM 102 C CYS A 14 -1.458 -6.483 -2.199 1.00 0.00 C ATOM 103 O CYS A 14 -1.891 -6.702 -1.064 1.00 0.00 O ATOM 104 CB CYS A 14 -0.953 -4.158 -2.890 1.00 0.00 C ATOM 105 SG CYS A 14 -0.785 -3.539 -1.216 1.00 0.00 S ATOM 0 H CYS A 14 -3.395 -4.841 -1.587 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.017 -5.616 -4.052 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.022 -4.492 -3.246 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.268 -3.343 -3.541 1.00 0.00 H new ATOM 0 HG CYS A 14 -1.938 -3.590 -0.617 1.00 0.00 H new ATOM 110 N ARG A 15 -0.546 -7.217 -2.779 1.00 0.00 N ATOM 111 CA ARG A 15 0.039 -8.399 -2.170 1.00 0.00 C ATOM 112 C ARG A 15 1.548 -8.192 -2.028 1.00 0.00 C ATOM 113 O ARG A 15 2.340 -9.117 -2.203 1.00 0.00 O ATOM 114 CB ARG A 15 -0.253 -9.605 -3.072 1.00 0.00 C ATOM 115 CG ARG A 15 -1.737 -9.846 -3.293 1.00 0.00 C ATOM 116 CD ARG A 15 -1.990 -10.965 -4.272 1.00 0.00 C ATOM 117 NE ARG A 15 -3.428 -11.197 -4.453 1.00 0.00 N ATOM 118 CZ ARG A 15 -3.966 -12.060 -5.321 1.00 0.00 C ATOM 119 NH1 ARG A 15 -3.189 -12.736 -6.165 1.00 0.00 N ATOM 120 NH2 ARG A 15 -5.286 -12.237 -5.347 1.00 0.00 N ATOM 0 H ARG A 15 -0.176 -7.012 -3.707 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.386 -8.575 -1.182 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.231 -9.454 -4.037 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.191 -10.497 -2.629 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.211 -10.084 -2.341 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.202 -8.931 -3.661 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.535 -10.722 -5.232 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.514 -11.878 -3.915 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.068 -10.657 -3.870 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.179 -12.597 -6.151 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.604 -13.393 -6.825 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.883 -11.715 -4.706 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.699 -12.895 -6.008 1.00 0.00 H new ATOM 134 N CYS A 16 1.925 -6.969 -1.691 1.00 0.00 N ATOM 135 CA CYS A 16 3.337 -6.582 -1.542 1.00 0.00 C ATOM 136 C CYS A 16 3.976 -7.296 -0.342 1.00 0.00 C ATOM 137 O CYS A 16 3.283 -7.803 0.526 1.00 0.00 O ATOM 138 CB CYS A 16 3.450 -5.064 -1.309 1.00 0.00 C ATOM 139 SG CYS A 16 2.671 -4.021 -2.556 1.00 0.00 S ATOM 0 H CYS A 16 1.268 -6.210 -1.511 1.00 0.00 H new ATOM 0 HA CYS A 16 3.855 -6.866 -2.458 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.010 -4.830 -0.340 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.506 -4.802 -1.251 1.00 0.00 H new ATOM 0 HG CYS A 16 1.513 -3.618 -2.123 1.00 0.00 H new ATOM 144 N GLY A 17 5.280 -7.351 -0.313 1.00 0.00 N ATOM 145 CA GLY A 17 5.967 -7.892 0.845 1.00 0.00 C ATOM 146 C GLY A 17 6.585 -9.227 0.585 1.00 0.00 C ATOM 147 O GLY A 17 7.511 -9.646 1.288 1.00 0.00 O ATOM 0 H GLY A 17 5.890 -7.033 -1.066 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.742 -7.194 1.160 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.262 -7.979 1.671 1.00 0.00 H new ATOM 257 N THR A 26 10.089 0.389 1.889 1.00 0.00 N ATOM 258 CA THR A 26 9.568 1.022 0.712 1.00 0.00 C ATOM 259 C THR A 26 8.506 0.153 0.017 1.00 0.00 C ATOM 260 O THR A 26 8.019 0.502 -1.057 1.00 0.00 O ATOM 261 CB THR A 26 10.749 1.249 -0.226 1.00 0.00 C ATOM 262 OG1 THR A 26 11.597 0.083 -0.150 1.00 0.00 O ATOM 263 CG2 THR A 26 11.547 2.478 0.189 1.00 0.00 C ATOM 0 HA THR A 26 9.080 1.959 0.981 1.00 0.00 H new ATOM 0 HB THR A 26 10.385 1.410 -1.241 1.00 0.00 H new ATOM 0 HG1 THR A 26 11.491 -0.342 0.727 1.00 0.00 H new ATOM 0 HG21 THR A 26 12.383 2.617 -0.496 1.00 0.00 H new ATOM 0 HG22 THR A 26 10.903 3.357 0.159 1.00 0.00 H new ATOM 0 HG23 THR A 26 11.927 2.341 1.202 1.00 0.00 H new ATOM 271 N THR A 27 8.116 -0.929 0.685 1.00 0.00 N ATOM 272 CA THR A 27 7.239 -1.956 0.163 1.00 0.00 C ATOM 273 C THR A 27 5.931 -1.397 -0.439 1.00 0.00 C ATOM 274 O THR A 27 5.695 -1.508 -1.639 1.00 0.00 O ATOM 275 CB THR A 27 6.914 -2.884 1.335 1.00 0.00 C ATOM 276 OG1 THR A 27 8.130 -3.146 2.030 1.00 0.00 O ATOM 277 CG2 THR A 27 6.310 -4.193 0.872 1.00 0.00 C ATOM 0 H THR A 27 8.418 -1.115 1.641 1.00 0.00 H new ATOM 0 HA THR A 27 7.742 -2.472 -0.655 1.00 0.00 H new ATOM 0 HB THR A 27 6.180 -2.398 1.978 1.00 0.00 H new ATOM 0 HG1 THR A 27 7.951 -3.739 2.790 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.095 -4.821 1.737 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.386 -3.995 0.329 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.013 -4.707 0.217 1.00 0.00 H new ATOM 285 N CYS A 28 5.096 -0.838 0.391 1.00 0.00 N ATOM 286 CA CYS A 28 3.882 -0.198 -0.064 1.00 0.00 C ATOM 287 C CYS A 28 4.078 1.274 -0.359 1.00 0.00 C ATOM 288 O CYS A 28 3.192 1.941 -0.845 1.00 0.00 O ATOM 289 CB CYS A 28 2.712 -0.480 0.864 1.00 0.00 C ATOM 290 SG CYS A 28 2.100 -2.183 0.723 1.00 0.00 S ATOM 0 H CYS A 28 5.232 -0.810 1.401 1.00 0.00 H new ATOM 0 HA CYS A 28 3.621 -0.649 -1.021 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.017 -0.292 1.894 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.901 0.213 0.640 1.00 0.00 H new ATOM 0 HG CYS A 28 2.381 -2.649 -0.458 1.00 0.00 H new ATOM 295 N ARG A 29 5.255 1.755 -0.063 1.00 0.00 N ATOM 296 CA ARG A 29 5.560 3.172 -0.103 1.00 0.00 C ATOM 297 C ARG A 29 6.233 3.575 -1.433 1.00 0.00 C ATOM 298 O ARG A 29 6.918 4.603 -1.517 1.00 0.00 O ATOM 299 CB ARG A 29 6.467 3.495 1.082 1.00 0.00 C ATOM 300 CG ARG A 29 6.594 4.965 1.400 1.00 0.00 C ATOM 301 CD ARG A 29 7.499 5.183 2.579 1.00 0.00 C ATOM 302 NE ARG A 29 7.537 6.585 2.966 1.00 0.00 N ATOM 303 CZ ARG A 29 8.337 7.092 3.900 1.00 0.00 C ATOM 304 NH1 ARG A 29 9.263 6.327 4.478 1.00 0.00 N ATOM 305 NH2 ARG A 29 8.222 8.362 4.240 1.00 0.00 N ATOM 0 H ARG A 29 6.044 1.172 0.217 1.00 0.00 H new ATOM 0 HA ARG A 29 4.634 3.743 -0.038 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.087 2.979 1.964 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.460 3.094 0.881 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.986 5.496 0.533 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.609 5.382 1.611 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.155 4.581 3.420 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.506 4.844 2.335 1.00 0.00 H new ATOM 0 HE ARG A 29 6.904 7.225 2.486 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.360 5.349 4.204 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.875 6.719 5.194 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.522 8.950 3.787 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.833 8.756 4.956 1.00 0.00 H new ATOM 319 N ASN A 30 6.019 2.801 -2.457 1.00 0.00 N ATOM 320 CA ASN A 30 6.578 3.130 -3.750 1.00 0.00 C ATOM 321 C ASN A 30 5.474 3.088 -4.790 1.00 0.00 C ATOM 322 O ASN A 30 4.412 2.505 -4.550 1.00 0.00 O ATOM 323 CB ASN A 30 7.764 2.218 -4.141 1.00 0.00 C ATOM 324 CG ASN A 30 7.366 0.826 -4.578 1.00 0.00 C ATOM 325 OD1 ASN A 30 7.128 0.590 -5.757 1.00 0.00 O ATOM 326 ND2 ASN A 30 7.335 -0.102 -3.673 1.00 0.00 N ATOM 0 H ASN A 30 5.467 1.943 -2.430 1.00 0.00 H new ATOM 0 HA ASN A 30 6.992 4.137 -3.697 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.321 2.693 -4.948 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.441 2.139 -3.290 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.108 -1.061 -3.934 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.538 0.127 -2.700 1.00 0.00 H new ATOM 333 N SER A 31 5.729 3.661 -5.938 1.00 0.00 N ATOM 334 CA SER A 31 4.725 3.830 -6.978 1.00 0.00 C ATOM 335 C SER A 31 4.277 2.511 -7.657 1.00 0.00 C ATOM 336 O SER A 31 3.311 2.503 -8.410 1.00 0.00 O ATOM 337 CB SER A 31 5.226 4.832 -8.007 1.00 0.00 C ATOM 338 OG SER A 31 5.583 6.071 -7.375 1.00 0.00 O ATOM 0 H SER A 31 6.646 4.030 -6.188 1.00 0.00 H new ATOM 0 HA SER A 31 3.829 4.209 -6.487 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.090 4.423 -8.530 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.454 5.009 -8.756 1.00 0.00 H new ATOM 0 HG SER A 31 5.905 6.703 -8.052 1.00 0.00 H new ATOM 344 N ARG A 32 4.948 1.411 -7.380 1.00 0.00 N ATOM 345 CA ARG A 32 4.554 0.131 -7.952 1.00 0.00 C ATOM 346 C ARG A 32 3.494 -0.542 -7.100 1.00 0.00 C ATOM 347 O ARG A 32 3.010 -1.628 -7.426 1.00 0.00 O ATOM 348 CB ARG A 32 5.767 -0.780 -8.171 1.00 0.00 C ATOM 349 CG ARG A 32 6.719 -0.314 -9.278 1.00 0.00 C ATOM 350 CD ARG A 32 6.159 -0.571 -10.686 1.00 0.00 C ATOM 351 NE ARG A 32 4.907 0.156 -10.987 1.00 0.00 N ATOM 352 CZ ARG A 32 3.852 -0.364 -11.648 1.00 0.00 C ATOM 353 NH1 ARG A 32 3.885 -1.624 -12.084 1.00 0.00 N ATOM 354 NH2 ARG A 32 2.775 0.381 -11.873 1.00 0.00 N ATOM 0 H ARG A 32 5.763 1.373 -6.768 1.00 0.00 H new ATOM 0 HA ARG A 32 4.115 0.323 -8.931 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.324 -0.853 -7.237 1.00 0.00 H new ATOM 0 HB3 ARG A 32 5.414 -1.783 -8.411 1.00 0.00 H new ATOM 0 HG2 ARG A 32 6.916 0.751 -9.158 1.00 0.00 H new ATOM 0 HG3 ARG A 32 7.674 -0.829 -9.171 1.00 0.00 H new ATOM 0 HD2 ARG A 32 6.914 -0.290 -11.421 1.00 0.00 H new ATOM 0 HD3 ARG A 32 5.982 -1.640 -10.804 1.00 0.00 H new ATOM 0 HE ARG A 32 4.836 1.123 -10.671 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.711 -2.200 -11.918 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.085 -2.012 -12.583 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.745 1.347 -11.546 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.978 -0.013 -12.373 1.00 0.00 H new ATOM 368 N CYS A 33 3.135 0.103 -6.012 1.00 0.00 N ATOM 369 CA CYS A 33 2.075 -0.361 -5.171 1.00 0.00 C ATOM 370 C CYS A 33 0.797 0.350 -5.602 1.00 0.00 C ATOM 371 O CYS A 33 0.722 1.588 -5.529 1.00 0.00 O ATOM 372 CB CYS A 33 2.383 -0.062 -3.700 1.00 0.00 C ATOM 373 SG CYS A 33 1.105 -0.599 -2.539 1.00 0.00 S ATOM 0 H CYS A 33 3.576 0.965 -5.692 1.00 0.00 H new ATOM 0 HA CYS A 33 1.961 -1.441 -5.269 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.323 -0.545 -3.434 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.532 1.012 -3.585 1.00 0.00 H new ATOM 0 HG CYS A 33 1.663 -1.174 -1.515 1.00 0.00 H new ATOM 378 N PRO A 34 -0.228 -0.408 -6.068 1.00 0.00 N ATOM 379 CA PRO A 34 -1.480 0.176 -6.577 1.00 0.00 C ATOM 380 C PRO A 34 -2.175 1.053 -5.547 1.00 0.00 C ATOM 381 O PRO A 34 -2.763 2.066 -5.885 1.00 0.00 O ATOM 382 CB PRO A 34 -2.350 -1.044 -6.936 1.00 0.00 C ATOM 383 CG PRO A 34 -1.704 -2.203 -6.258 1.00 0.00 C ATOM 384 CD PRO A 34 -0.239 -1.879 -6.170 1.00 0.00 C ATOM 0 HA PRO A 34 -1.296 0.834 -7.426 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.376 -0.910 -6.593 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -2.392 -1.193 -8.015 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.128 -2.358 -5.266 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -1.866 -3.122 -6.821 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.226 -2.347 -5.302 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.304 -2.226 -7.049 1.00 0.00 H new ATOM 392 N CYS A 35 -2.060 0.671 -4.290 1.00 0.00 N ATOM 393 CA CYS A 35 -2.652 1.417 -3.199 1.00 0.00 C ATOM 394 C CYS A 35 -2.040 2.796 -3.099 1.00 0.00 C ATOM 395 O CYS A 35 -2.740 3.801 -3.092 1.00 0.00 O ATOM 396 CB CYS A 35 -2.442 0.676 -1.896 1.00 0.00 C ATOM 397 SG CYS A 35 -3.339 -0.876 -1.779 1.00 0.00 S ATOM 0 H CYS A 35 -1.554 -0.165 -3.997 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.719 1.521 -3.394 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.377 0.478 -1.771 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.745 1.321 -1.071 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.501 -1.846 -1.563 1.00 0.00 H new ATOM 402 N TYR A 36 -0.737 2.820 -3.068 1.00 0.00 N ATOM 403 CA TYR A 36 0.033 4.038 -2.932 1.00 0.00 C ATOM 404 C TYR A 36 -0.247 5.005 -4.085 1.00 0.00 C ATOM 405 O TYR A 36 -0.468 6.202 -3.861 1.00 0.00 O ATOM 406 CB TYR A 36 1.523 3.694 -2.878 1.00 0.00 C ATOM 407 CG TYR A 36 2.434 4.851 -2.528 1.00 0.00 C ATOM 408 CD1 TYR A 36 2.626 5.216 -1.208 1.00 0.00 C ATOM 409 CD2 TYR A 36 3.110 5.564 -3.511 1.00 0.00 C ATOM 410 CE1 TYR A 36 3.461 6.254 -0.873 1.00 0.00 C ATOM 411 CE2 TYR A 36 3.949 6.607 -3.178 1.00 0.00 C ATOM 412 CZ TYR A 36 4.119 6.945 -1.856 1.00 0.00 C ATOM 413 OH TYR A 36 4.950 7.987 -1.516 1.00 0.00 O ATOM 0 H TYR A 36 -0.163 1.980 -3.138 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.262 4.533 -2.007 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.671 2.900 -2.146 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.824 3.294 -3.847 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.111 4.676 -0.427 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.977 5.298 -4.549 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.599 6.525 0.163 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.469 7.154 -3.950 1.00 0.00 H new ATOM 0 HH TYR A 36 5.341 8.372 -2.328 1.00 0.00 H new ATOM 423 N LYS A 37 -0.270 4.483 -5.299 1.00 0.00 N ATOM 424 CA LYS A 37 -0.464 5.305 -6.462 1.00 0.00 C ATOM 425 C LYS A 37 -1.920 5.713 -6.684 1.00 0.00 C ATOM 426 O LYS A 37 -2.186 6.816 -7.140 1.00 0.00 O ATOM 427 CB LYS A 37 0.128 4.643 -7.701 1.00 0.00 C ATOM 428 CG LYS A 37 1.434 5.271 -8.243 1.00 0.00 C ATOM 429 CD LYS A 37 1.241 6.625 -8.978 1.00 0.00 C ATOM 430 CE LYS A 37 0.806 7.764 -8.060 1.00 0.00 C ATOM 431 NZ LYS A 37 0.637 9.038 -8.770 1.00 0.00 N ATOM 0 H LYS A 37 -0.155 3.489 -5.497 1.00 0.00 H new ATOM 0 HA LYS A 37 0.075 6.234 -6.275 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.319 3.594 -7.473 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.620 4.666 -8.494 1.00 0.00 H new ATOM 0 HG2 LYS A 37 2.124 5.418 -7.412 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.905 4.565 -8.927 1.00 0.00 H new ATOM 0 HD2 LYS A 37 2.176 6.900 -9.466 1.00 0.00 H new ATOM 0 HD3 LYS A 37 0.496 6.499 -9.764 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -0.134 7.496 -7.577 1.00 0.00 H new ATOM 0 HE3 LYS A 37 1.546 7.890 -7.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.341 9.774 -8.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 1.539 9.313 -9.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.089 8.931 -9.507 1.00 0.00 H new ATOM 445 N SER A 38 -2.851 4.852 -6.343 1.00 0.00 N ATOM 446 CA SER A 38 -4.259 5.166 -6.514 1.00 0.00 C ATOM 447 C SER A 38 -4.845 5.826 -5.254 1.00 0.00 C ATOM 448 O SER A 38 -6.073 5.961 -5.119 1.00 0.00 O ATOM 449 CB SER A 38 -5.039 3.905 -6.889 1.00 0.00 C ATOM 450 OG SER A 38 -4.555 3.343 -8.105 1.00 0.00 O ATOM 0 H SER A 38 -2.664 3.931 -5.947 1.00 0.00 H new ATOM 0 HA SER A 38 -4.351 5.886 -7.328 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.956 3.171 -6.088 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.097 4.146 -6.992 1.00 0.00 H new ATOM 0 HG SER A 38 -3.815 2.731 -7.911 1.00 0.00 H new ATOM 456 N TYR A 39 -3.961 6.241 -4.347 1.00 0.00 N ATOM 457 CA TYR A 39 -4.332 6.948 -3.124 1.00 0.00 C ATOM 458 C TYR A 39 -5.275 6.137 -2.227 1.00 0.00 C ATOM 459 O TYR A 39 -6.376 6.578 -1.903 1.00 0.00 O ATOM 460 CB TYR A 39 -4.901 8.364 -3.423 1.00 0.00 C ATOM 461 CG TYR A 39 -3.869 9.378 -3.918 1.00 0.00 C ATOM 462 CD1 TYR A 39 -3.307 9.291 -5.189 1.00 0.00 C ATOM 463 CD2 TYR A 39 -3.468 10.425 -3.104 1.00 0.00 C ATOM 464 CE1 TYR A 39 -2.371 10.217 -5.625 1.00 0.00 C ATOM 465 CE2 TYR A 39 -2.540 11.352 -3.530 1.00 0.00 C ATOM 466 CZ TYR A 39 -1.992 11.247 -4.786 1.00 0.00 C ATOM 467 OH TYR A 39 -1.059 12.179 -5.206 1.00 0.00 O ATOM 0 H TYR A 39 -2.956 6.094 -4.443 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.409 7.078 -2.559 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -5.688 8.273 -4.171 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -5.366 8.752 -2.517 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -3.605 8.488 -5.847 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -3.891 10.517 -2.115 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -1.942 10.133 -6.613 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -2.244 12.160 -2.877 1.00 0.00 H new ATOM 0 HH TYR A 39 -0.908 12.835 -4.494 1.00 0.00 H new ATOM 477 N ASN A 40 -4.863 4.932 -1.888 1.00 0.00 N ATOM 478 CA ASN A 40 -5.611 4.069 -0.974 1.00 0.00 C ATOM 479 C ASN A 40 -4.739 3.542 0.132 1.00 0.00 C ATOM 480 O ASN A 40 -3.508 3.454 -0.003 1.00 0.00 O ATOM 481 CB ASN A 40 -6.287 2.855 -1.654 1.00 0.00 C ATOM 482 CG ASN A 40 -7.636 3.132 -2.298 1.00 0.00 C ATOM 483 OD1 ASN A 40 -8.548 2.315 -2.185 1.00 0.00 O ATOM 484 ND2 ASN A 40 -7.755 4.184 -3.042 1.00 0.00 N ATOM 0 H ASN A 40 -3.999 4.516 -2.235 1.00 0.00 H new ATOM 0 HA ASN A 40 -6.392 4.720 -0.581 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.613 2.466 -2.417 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.414 2.068 -0.910 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -8.622 4.352 -3.553 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -6.982 4.845 -3.117 1.00 0.00 H new ATOM 491 N SER A 41 -5.375 3.181 1.202 1.00 0.00 N ATOM 492 CA SER A 41 -4.741 2.571 2.325 1.00 0.00 C ATOM 493 C SER A 41 -4.831 1.054 2.210 1.00 0.00 C ATOM 494 O SER A 41 -5.694 0.522 1.475 1.00 0.00 O ATOM 495 CB SER A 41 -5.372 3.110 3.604 1.00 0.00 C ATOM 496 OG SER A 41 -6.717 3.514 3.365 1.00 0.00 O ATOM 0 H SER A 41 -6.380 3.307 1.320 1.00 0.00 H new ATOM 0 HA SER A 41 -3.680 2.819 2.352 1.00 0.00 H new ATOM 0 HB2 SER A 41 -5.348 2.344 4.379 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.792 3.956 3.974 1.00 0.00 H new ATOM 0 HG SER A 41 -7.108 3.856 4.196 1.00 0.00 H new ATOM 502 N CYS A 42 -3.973 0.357 2.921 1.00 0.00 N ATOM 503 CA CYS A 42 -3.878 -1.061 2.796 1.00 0.00 C ATOM 504 C CYS A 42 -4.781 -1.796 3.744 1.00 0.00 C ATOM 505 O CYS A 42 -4.358 -2.315 4.783 1.00 0.00 O ATOM 506 CB CYS A 42 -2.436 -1.563 2.858 1.00 0.00 C ATOM 507 SG CYS A 42 -1.428 -1.034 1.455 1.00 0.00 S ATOM 0 H CYS A 42 -3.328 0.765 3.597 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.241 -1.293 1.795 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.976 -1.209 3.780 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.440 -2.652 2.902 1.00 0.00 H new ATOM 0 HG CYS A 42 -1.298 -2.020 0.618 1.00 0.00 H new ATOM 512 N ALA A 43 -6.024 -1.740 3.421 1.00 0.00 N ATOM 513 CA ALA A 43 -7.044 -2.503 4.084 1.00 0.00 C ATOM 514 C ALA A 43 -7.564 -3.522 3.089 1.00 0.00 C ATOM 515 O ALA A 43 -7.954 -3.157 1.977 1.00 0.00 O ATOM 516 CB ALA A 43 -8.168 -1.599 4.571 1.00 0.00 C ATOM 0 H ALA A 43 -6.379 -1.149 2.669 1.00 0.00 H new ATOM 0 HA ALA A 43 -6.635 -3.002 4.963 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -8.928 -2.200 5.070 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -7.768 -0.866 5.272 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -8.614 -1.083 3.721 1.00 0.00 H new ATOM 522 N GLY A 44 -7.513 -4.786 3.449 1.00 0.00 N ATOM 523 CA GLY A 44 -7.953 -5.824 2.543 1.00 0.00 C ATOM 524 C GLY A 44 -6.816 -6.318 1.683 1.00 0.00 C ATOM 525 O GLY A 44 -7.023 -7.011 0.680 1.00 0.00 O ATOM 0 H GLY A 44 -7.175 -5.117 4.353 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.369 -6.655 3.113 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.752 -5.441 1.908 1.00 0.00 H new ATOM 529 N CYS A 45 -5.621 -5.970 2.070 1.00 0.00 N ATOM 530 CA CYS A 45 -4.445 -6.321 1.324 1.00 0.00 C ATOM 531 C CYS A 45 -3.795 -7.568 1.897 1.00 0.00 C ATOM 532 O CYS A 45 -4.166 -8.045 2.969 1.00 0.00 O ATOM 533 CB CYS A 45 -3.447 -5.169 1.351 1.00 0.00 C ATOM 534 SG CYS A 45 -4.051 -3.638 0.627 1.00 0.00 S ATOM 0 H CYS A 45 -5.434 -5.432 2.916 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.742 -6.522 0.295 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.160 -4.978 2.385 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.545 -5.475 0.821 1.00 0.00 H new ATOM 0 HG CYS A 45 -5.068 -3.206 1.312 1.00 0.00 H new ATOM 539 N HIS A 46 -2.834 -8.094 1.181 1.00 0.00 N ATOM 540 CA HIS A 46 -2.028 -9.218 1.644 1.00 0.00 C ATOM 541 C HIS A 46 -0.600 -8.773 1.819 1.00 0.00 C ATOM 542 O HIS A 46 0.304 -9.588 1.916 1.00 0.00 O ATOM 543 CB HIS A 46 -2.081 -10.413 0.677 1.00 0.00 C ATOM 544 CG HIS A 46 -3.282 -11.297 0.831 1.00 0.00 C ATOM 545 ND1 HIS A 46 -3.213 -12.546 1.396 1.00 0.00 N ATOM 546 CD2 HIS A 46 -4.571 -11.130 0.473 1.00 0.00 C ATOM 547 CE1 HIS A 46 -4.397 -13.105 1.382 1.00 0.00 C ATOM 548 NE2 HIS A 46 -5.238 -12.269 0.830 1.00 0.00 N ATOM 0 H HIS A 46 -2.579 -7.759 0.252 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.442 -9.550 2.596 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -2.054 -10.036 -0.345 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -1.184 -11.016 0.818 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -4.997 -10.260 -0.006 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -4.638 -14.087 1.761 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -6.234 -12.440 0.688 1.00 0.00 H new ATOM 557 N CYS A 47 -0.418 -7.474 1.921 1.00 0.00 N ATOM 558 CA CYS A 47 0.901 -6.898 2.022 1.00 0.00 C ATOM 559 C CYS A 47 1.579 -7.167 3.345 1.00 0.00 C ATOM 560 O CYS A 47 1.043 -6.881 4.429 1.00 0.00 O ATOM 561 CB CYS A 47 0.910 -5.417 1.687 1.00 0.00 C ATOM 562 SG CYS A 47 -0.258 -4.414 2.626 1.00 0.00 S ATOM 0 H CYS A 47 -1.177 -6.793 1.936 1.00 0.00 H new ATOM 0 HA CYS A 47 1.495 -7.412 1.266 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.915 -5.029 1.854 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.695 -5.299 0.625 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.482 -3.301 1.992 1.00 0.00 H new ATOM 567 N VAL A 48 2.742 -7.722 3.229 1.00 0.00 N ATOM 568 CA VAL A 48 3.581 -8.068 4.350 1.00 0.00 C ATOM 569 C VAL A 48 4.628 -6.978 4.516 1.00 0.00 C ATOM 570 O VAL A 48 5.291 -6.608 3.550 1.00 0.00 O ATOM 571 CB VAL A 48 4.296 -9.437 4.123 1.00 0.00 C ATOM 572 CG1 VAL A 48 5.145 -9.823 5.328 1.00 0.00 C ATOM 573 CG2 VAL A 48 3.287 -10.535 3.808 1.00 0.00 C ATOM 0 H VAL A 48 3.155 -7.958 2.327 1.00 0.00 H new ATOM 0 HA VAL A 48 2.961 -8.156 5.242 1.00 0.00 H new ATOM 0 HB VAL A 48 4.958 -9.323 3.265 1.00 0.00 H new ATOM 0 HG11 VAL A 48 5.630 -10.781 5.140 1.00 0.00 H new ATOM 0 HG12 VAL A 48 5.904 -9.059 5.498 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.509 -9.906 6.210 1.00 0.00 H new ATOM 0 HG21 VAL A 48 3.812 -11.478 3.654 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.590 -10.639 4.640 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.736 -10.275 2.904 1.00 0.00 H new ATOM 583 N GLY A 49 4.750 -6.449 5.719 1.00 0.00 N ATOM 584 CA GLY A 49 5.718 -5.404 5.980 1.00 0.00 C ATOM 585 C GLY A 49 5.323 -4.109 5.305 1.00 0.00 C ATOM 586 O GLY A 49 6.161 -3.401 4.749 1.00 0.00 O ATOM 0 H GLY A 49 4.193 -6.725 6.527 1.00 0.00 H new ATOM 0 HA2 GLY A 49 5.804 -5.245 7.055 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.700 -5.717 5.625 1.00 0.00 H new ATOM 590 N CYS A 50 4.055 -3.809 5.366 1.00 0.00 N ATOM 591 CA CYS A 50 3.489 -2.660 4.722 1.00 0.00 C ATOM 592 C CYS A 50 3.803 -1.364 5.434 1.00 0.00 C ATOM 593 O CYS A 50 3.312 -1.115 6.539 1.00 0.00 O ATOM 594 CB CYS A 50 1.970 -2.818 4.633 1.00 0.00 C ATOM 595 SG CYS A 50 1.087 -1.308 4.185 1.00 0.00 S ATOM 0 H CYS A 50 3.373 -4.370 5.876 1.00 0.00 H new ATOM 0 HA CYS A 50 3.938 -2.605 3.730 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.740 -3.590 3.899 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.597 -3.171 5.594 1.00 0.00 H new ATOM 0 HG CYS A 50 0.285 -1.553 3.191 1.00 0.00 H new ATOM 600 N LYS A 51 4.634 -0.551 4.836 1.00 0.00 N ATOM 601 CA LYS A 51 4.755 0.800 5.296 1.00 0.00 C ATOM 602 C LYS A 51 4.082 1.637 4.260 1.00 0.00 C ATOM 603 O LYS A 51 4.667 1.963 3.234 1.00 0.00 O ATOM 604 CB LYS A 51 6.222 1.280 5.454 1.00 0.00 C ATOM 605 CG LYS A 51 7.059 0.636 6.563 1.00 0.00 C ATOM 606 CD LYS A 51 7.276 -0.842 6.344 1.00 0.00 C ATOM 607 CE LYS A 51 8.206 -1.423 7.374 1.00 0.00 C ATOM 608 NZ LYS A 51 8.367 -2.874 7.196 1.00 0.00 N ATOM 0 H LYS A 51 5.226 -0.798 4.043 1.00 0.00 H new ATOM 0 HA LYS A 51 4.310 0.879 6.288 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.734 1.115 4.506 1.00 0.00 H new ATOM 0 HB3 LYS A 51 6.208 2.356 5.625 1.00 0.00 H new ATOM 0 HG2 LYS A 51 8.026 1.137 6.621 1.00 0.00 H new ATOM 0 HG3 LYS A 51 6.564 0.788 7.522 1.00 0.00 H new ATOM 0 HD2 LYS A 51 6.318 -1.361 6.384 1.00 0.00 H new ATOM 0 HD3 LYS A 51 7.687 -1.007 5.348 1.00 0.00 H new ATOM 0 HE2 LYS A 51 9.179 -0.936 7.303 1.00 0.00 H new ATOM 0 HE3 LYS A 51 7.819 -1.218 8.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 8.131 -3.361 8.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 7.732 -3.204 6.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 9.352 -3.085 6.937 1.00 0.00 H new ATOM 622 N ASN A 52 2.841 1.881 4.463 1.00 0.00 N ATOM 623 CA ASN A 52 2.098 2.725 3.596 1.00 0.00 C ATOM 624 C ASN A 52 1.715 3.976 4.340 1.00 0.00 C ATOM 625 O ASN A 52 0.989 3.902 5.329 1.00 0.00 O ATOM 626 CB ASN A 52 0.877 1.992 3.028 1.00 0.00 C ATOM 627 CG ASN A 52 0.079 2.804 2.020 1.00 0.00 C ATOM 628 OD1 ASN A 52 0.600 3.698 1.354 1.00 0.00 O ATOM 629 ND2 ASN A 52 -1.182 2.483 1.891 1.00 0.00 N ATOM 0 H ASN A 52 2.305 1.499 5.242 1.00 0.00 H new ATOM 0 HA ASN A 52 2.712 3.006 2.741 1.00 0.00 H new ATOM 0 HB2 ASN A 52 1.209 1.069 2.553 1.00 0.00 H new ATOM 0 HB3 ASN A 52 0.221 1.709 3.851 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.769 2.980 1.221 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -1.579 1.736 2.461 1.00 0.00 H new ATOM 636 N PRO A 53 2.204 5.142 3.924 1.00 0.00 N ATOM 637 CA PRO A 53 1.843 6.402 4.565 1.00 0.00 C ATOM 638 C PRO A 53 0.388 6.761 4.278 1.00 0.00 C ATOM 639 O PRO A 53 -0.173 7.691 4.862 1.00 0.00 O ATOM 640 CB PRO A 53 2.793 7.422 3.940 1.00 0.00 C ATOM 641 CG PRO A 53 3.202 6.822 2.644 1.00 0.00 C ATOM 642 CD PRO A 53 3.162 5.329 2.827 1.00 0.00 C ATOM 0 HA PRO A 53 1.931 6.361 5.651 1.00 0.00 H new ATOM 0 HB2 PRO A 53 2.299 8.382 3.792 1.00 0.00 H new ATOM 0 HB3 PRO A 53 3.656 7.603 4.581 1.00 0.00 H new ATOM 0 HG2 PRO A 53 2.529 7.132 1.845 1.00 0.00 H new ATOM 0 HG3 PRO A 53 4.203 7.151 2.364 1.00 0.00 H new ATOM 0 HD2 PRO A 53 2.836 4.822 1.919 1.00 0.00 H new ATOM 0 HD3 PRO A 53 4.144 4.929 3.080 1.00 0.00 H new ATOM 650 N HIS A 54 -0.215 6.010 3.377 1.00 0.00 N ATOM 651 CA HIS A 54 -1.584 6.190 3.038 1.00 0.00 C ATOM 652 C HIS A 54 -2.510 5.680 4.074 1.00 0.00 C ATOM 653 O HIS A 54 -2.651 4.473 4.293 1.00 0.00 O ATOM 654 CB HIS A 54 -1.960 5.619 1.694 1.00 0.00 C ATOM 655 CG HIS A 54 -1.763 6.554 0.592 1.00 0.00 C ATOM 656 ND1 HIS A 54 -0.716 6.758 -0.226 1.00 0.00 N flip ATOM 657 CD2 HIS A 54 -2.719 7.461 0.236 1.00 0.00 C flip ATOM 658 CE1 HIS A 54 -1.058 7.786 -1.052 1.00 0.00 C flip ATOM 659 NE2 HIS A 54 -2.272 8.192 -0.747 1.00 0.00 N flip ATOM 0 H HIS A 54 0.247 5.258 2.866 1.00 0.00 H new ATOM 0 HA HIS A 54 -1.696 7.273 2.978 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -1.368 4.722 1.510 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -3.006 5.312 1.718 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -3.691 7.558 0.696 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -0.434 8.200 -1.830 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -2.778 8.951 -1.203 1.00 0.00 H new