USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=17 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 -46:sc= 0.171 USER MOD Set 1.2: A 16 CYS SG : rot 153:sc= 0.0721 USER MOD Set 1.3: A 28 CYS SG : rot -98:sc= -1.06 USER MOD Set 1.4: A 33 CYS SG : rot 127:sc= -0.911 USER MOD Set 1.5: A 35 CYS SG : rot -66:sc= 1.32 USER MOD Set 1.6: A 42 CYS SG : rot -39:sc= 1.84 USER MOD Set 1.7: A 45 CYS SG : rot 60:sc= -2.39! USER MOD Set 1.8: A 47 CYS SG : rot -160:sc= -1.4 USER MOD Set 1.9: A 50 CYS SG : rot 115:sc= 0.197 USER MOD Set 1.10: A 52 ASN : amide:sc= 1.41 K(o=-0.76,f=-12!) USER MOD Set 1.11: A 54 HIS : no HD1:sc= -0.0137 X(o=-0.76,f=-1.2) USER MOD Set 2.1: A 38 SER OG : rot -36:sc= 0.111 USER MOD Set 2.2: A 40 ASN : amide:sc= -0.0134 X(o=0.098,f=0.38) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot -22:sc= 0.485 USER MOD Single : A 27 THR OG1 : rot 146:sc= 0.965 USER MOD Single : A 30 ASN : amide:sc= 1.68 K(o=1.7,f=-7.1!) 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 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0.131 USER MOD Single : A 46 HIS : no HD1:sc=-0.00878 X(o=-0.0088,f=-0.0024) USER MOD Single : A 51 LYS NZ :NH3+ 135:sc= -0.123 (180deg=-0.845) USER MOD ----------------------------------------------------------------- ATOM 64 N PRO A 12 -7.807 -0.744 -4.070 1.00 0.00 N ATOM 65 CA PRO A 12 -6.856 -1.714 -4.610 1.00 0.00 C ATOM 66 C PRO A 12 -6.190 -2.529 -3.515 1.00 0.00 C ATOM 67 O PRO A 12 -5.947 -2.036 -2.413 1.00 0.00 O ATOM 68 CB PRO A 12 -5.805 -0.858 -5.317 1.00 0.00 C ATOM 69 CG PRO A 12 -6.460 0.451 -5.564 1.00 0.00 C ATOM 70 CD PRO A 12 -7.463 0.638 -4.473 1.00 0.00 C ATOM 0 HA PRO A 12 -7.352 -2.430 -5.265 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.914 -0.741 -4.700 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.487 -1.320 -6.251 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.727 1.258 -5.559 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.943 0.465 -6.541 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.048 1.206 -3.641 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.340 1.182 -4.824 1.00 0.00 H new ATOM 78 N LYS A 13 -5.902 -3.758 -3.812 1.00 0.00 N ATOM 79 CA LYS A 13 -5.238 -4.615 -2.879 1.00 0.00 C ATOM 80 C LYS A 13 -3.971 -5.146 -3.495 1.00 0.00 C ATOM 81 O LYS A 13 -3.893 -5.332 -4.711 1.00 0.00 O ATOM 82 CB LYS A 13 -6.164 -5.714 -2.335 1.00 0.00 C ATOM 83 CG LYS A 13 -6.837 -6.587 -3.376 1.00 0.00 C ATOM 84 CD LYS A 13 -7.872 -7.471 -2.717 1.00 0.00 C ATOM 85 CE LYS A 13 -8.600 -8.343 -3.714 1.00 0.00 C ATOM 86 NZ LYS A 13 -9.734 -9.048 -3.086 1.00 0.00 N ATOM 0 H LYS A 13 -6.120 -4.195 -4.707 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.958 -4.033 -2.001 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.584 -6.355 -1.671 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.938 -5.243 -1.728 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.309 -5.964 -4.135 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.093 -7.200 -3.884 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.387 -8.102 -1.972 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.593 -6.849 -2.187 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.963 -7.730 -4.539 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.907 -9.070 -4.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.213 -9.638 -3.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.384 -9.651 -2.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.406 -8.353 -2.704 1.00 0.00 H new ATOM 100 N CYS A 14 -2.983 -5.358 -2.676 1.00 0.00 N ATOM 101 CA CYS A 14 -1.671 -5.706 -3.148 1.00 0.00 C ATOM 102 C CYS A 14 -1.093 -6.868 -2.349 1.00 0.00 C ATOM 103 O CYS A 14 -1.606 -7.207 -1.264 1.00 0.00 O ATOM 104 CB CYS A 14 -0.782 -4.474 -3.019 1.00 0.00 C ATOM 105 SG CYS A 14 -0.663 -3.850 -1.325 1.00 0.00 S ATOM 0 H CYS A 14 -3.062 -5.295 -1.661 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.726 -6.025 -4.189 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.217 -4.716 -3.380 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.171 -3.685 -3.663 1.00 0.00 H new ATOM 0 HG CYS A 14 -1.850 -3.797 -0.798 1.00 0.00 H new ATOM 110 N ARG A 15 -0.039 -7.469 -2.894 1.00 0.00 N ATOM 111 CA ARG A 15 0.672 -8.602 -2.283 1.00 0.00 C ATOM 112 C ARG A 15 2.111 -8.184 -1.994 1.00 0.00 C ATOM 113 O ARG A 15 3.034 -9.023 -1.934 1.00 0.00 O ATOM 114 CB ARG A 15 0.675 -9.836 -3.228 1.00 0.00 C ATOM 115 CG ARG A 15 -0.625 -10.666 -3.306 1.00 0.00 C ATOM 116 CD ARG A 15 -1.850 -9.875 -3.758 1.00 0.00 C ATOM 117 NE ARG A 15 -1.689 -9.237 -5.072 1.00 0.00 N ATOM 118 CZ ARG A 15 -2.669 -8.604 -5.741 1.00 0.00 C ATOM 119 NH1 ARG A 15 -3.897 -8.544 -5.234 1.00 0.00 N ATOM 120 NH2 ARG A 15 -2.418 -8.048 -6.921 1.00 0.00 N ATOM 0 H ARG A 15 0.357 -7.181 -3.789 1.00 0.00 H new ATOM 0 HA ARG A 15 0.162 -8.879 -1.360 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.917 -9.491 -4.233 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.482 -10.499 -2.916 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.470 -11.498 -3.993 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.827 -11.096 -2.325 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.711 -10.543 -3.791 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.070 -9.108 -3.016 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.768 -9.277 -5.508 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.099 -8.979 -4.334 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.637 -8.063 -5.745 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.481 -8.101 -7.321 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.162 -7.568 -7.427 1.00 0.00 H new ATOM 134 N CYS A 16 2.287 -6.879 -1.812 1.00 0.00 N ATOM 135 CA CYS A 16 3.583 -6.278 -1.509 1.00 0.00 C ATOM 136 C CYS A 16 4.186 -6.934 -0.277 1.00 0.00 C ATOM 137 O CYS A 16 3.498 -7.184 0.686 1.00 0.00 O ATOM 138 CB CYS A 16 3.425 -4.772 -1.268 1.00 0.00 C ATOM 139 SG CYS A 16 2.818 -3.838 -2.686 1.00 0.00 S ATOM 0 H CYS A 16 1.527 -6.202 -1.871 1.00 0.00 H new ATOM 0 HA CYS A 16 4.247 -6.434 -2.359 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.741 -4.622 -0.432 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.390 -4.363 -0.968 1.00 0.00 H new ATOM 0 HG CYS A 16 2.186 -2.780 -2.271 1.00 0.00 H new ATOM 144 N GLY A 17 5.442 -7.261 -0.339 1.00 0.00 N ATOM 145 CA GLY A 17 6.089 -7.898 0.779 1.00 0.00 C ATOM 146 C GLY A 17 6.282 -9.354 0.509 1.00 0.00 C ATOM 147 O GLY A 17 7.309 -9.935 0.863 1.00 0.00 O ATOM 0 H GLY A 17 6.042 -7.100 -1.148 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.053 -7.426 0.967 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.488 -7.765 1.679 1.00 0.00 H new ATOM 257 N THR A 26 9.787 0.898 1.796 1.00 0.00 N ATOM 258 CA THR A 26 9.009 1.509 0.766 1.00 0.00 C ATOM 259 C THR A 26 8.129 0.507 0.009 1.00 0.00 C ATOM 260 O THR A 26 7.690 0.795 -1.093 1.00 0.00 O ATOM 261 CB THR A 26 9.933 2.273 -0.217 1.00 0.00 C ATOM 262 OG1 THR A 26 11.168 1.548 -0.390 1.00 0.00 O ATOM 263 CG2 THR A 26 10.226 3.686 0.277 1.00 0.00 C ATOM 0 HA THR A 26 8.332 2.212 1.251 1.00 0.00 H new ATOM 0 HB THR A 26 9.417 2.352 -1.174 1.00 0.00 H new ATOM 0 HG1 THR A 26 11.311 0.957 0.378 1.00 0.00 H new ATOM 0 HG21 THR A 26 10.876 4.193 -0.436 1.00 0.00 H new ATOM 0 HG22 THR A 26 9.292 4.239 0.373 1.00 0.00 H new ATOM 0 HG23 THR A 26 10.720 3.637 1.247 1.00 0.00 H new ATOM 271 N THR A 27 7.828 -0.630 0.633 1.00 0.00 N ATOM 272 CA THR A 27 7.069 -1.720 0.013 1.00 0.00 C ATOM 273 C THR A 27 5.724 -1.224 -0.562 1.00 0.00 C ATOM 274 O THR A 27 5.493 -1.253 -1.754 1.00 0.00 O ATOM 275 CB THR A 27 6.770 -2.772 1.089 1.00 0.00 C ATOM 276 OG1 THR A 27 7.764 -2.658 2.112 1.00 0.00 O ATOM 277 CG2 THR A 27 6.832 -4.171 0.509 1.00 0.00 C ATOM 0 H THR A 27 8.106 -0.825 1.595 1.00 0.00 H new ATOM 0 HA THR A 27 7.663 -2.131 -0.803 1.00 0.00 H new ATOM 0 HB THR A 27 5.769 -2.602 1.486 1.00 0.00 H new ATOM 0 HG1 THR A 27 7.363 -2.865 2.982 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.617 -4.899 1.291 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.096 -4.267 -0.289 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.828 -4.354 0.107 1.00 0.00 H new ATOM 285 N CYS A 28 4.862 -0.786 0.310 1.00 0.00 N ATOM 286 CA CYS A 28 3.577 -0.236 -0.064 1.00 0.00 C ATOM 287 C CYS A 28 3.628 1.262 -0.318 1.00 0.00 C ATOM 288 O CYS A 28 2.650 1.871 -0.681 1.00 0.00 O ATOM 289 CB CYS A 28 2.491 -0.663 0.902 1.00 0.00 C ATOM 290 SG CYS A 28 2.136 -2.435 0.762 1.00 0.00 S ATOM 0 H CYS A 28 5.028 -0.798 1.316 1.00 0.00 H new ATOM 0 HA CYS A 28 3.306 -0.664 -1.029 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.798 -0.432 1.922 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.583 -0.092 0.706 1.00 0.00 H new ATOM 0 HG CYS A 28 1.090 -2.610 0.010 1.00 0.00 H new ATOM 295 N ARG A 29 4.777 1.819 -0.086 1.00 0.00 N ATOM 296 CA ARG A 29 5.013 3.251 -0.136 1.00 0.00 C ATOM 297 C ARG A 29 5.664 3.671 -1.482 1.00 0.00 C ATOM 298 O ARG A 29 6.070 4.817 -1.661 1.00 0.00 O ATOM 299 CB ARG A 29 5.916 3.564 1.058 1.00 0.00 C ATOM 300 CG ARG A 29 6.395 4.981 1.252 1.00 0.00 C ATOM 301 CD ARG A 29 7.346 5.023 2.431 1.00 0.00 C ATOM 302 NE ARG A 29 8.129 6.245 2.486 1.00 0.00 N ATOM 303 CZ ARG A 29 9.232 6.400 3.228 1.00 0.00 C ATOM 304 NH1 ARG A 29 9.669 5.411 4.021 1.00 0.00 N ATOM 305 NH2 ARG A 29 9.907 7.526 3.165 1.00 0.00 N ATOM 0 H ARG A 29 5.611 1.282 0.152 1.00 0.00 H new ATOM 0 HA ARG A 29 4.081 3.813 -0.079 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.383 3.269 1.962 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.796 2.925 0.983 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.896 5.336 0.351 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.548 5.644 1.428 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.776 4.922 3.354 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.020 4.168 2.377 1.00 0.00 H new ATOM 0 HE ARG A 29 7.818 7.036 1.923 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.159 4.528 4.063 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.511 5.541 4.582 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.590 8.277 2.552 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.748 7.649 3.729 1.00 0.00 H new ATOM 319 N ASN A 30 5.744 2.764 -2.424 1.00 0.00 N ATOM 320 CA ASN A 30 6.339 3.104 -3.710 1.00 0.00 C ATOM 321 C ASN A 30 5.279 2.992 -4.803 1.00 0.00 C ATOM 322 O ASN A 30 4.194 2.455 -4.563 1.00 0.00 O ATOM 323 CB ASN A 30 7.587 2.246 -4.041 1.00 0.00 C ATOM 324 CG ASN A 30 7.264 0.847 -4.524 1.00 0.00 C ATOM 325 OD1 ASN A 30 7.108 0.627 -5.702 1.00 0.00 O ATOM 326 ND2 ASN A 30 7.180 -0.086 -3.641 1.00 0.00 N ATOM 0 H ASN A 30 5.415 1.802 -2.337 1.00 0.00 H new ATOM 0 HA ASN A 30 6.695 4.133 -3.654 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.174 2.756 -4.805 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.213 2.176 -3.152 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.977 -1.043 -3.928 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.317 0.132 -2.654 1.00 0.00 H new ATOM 333 N SER A 31 5.610 3.440 -5.994 1.00 0.00 N ATOM 334 CA SER A 31 4.662 3.552 -7.096 1.00 0.00 C ATOM 335 C SER A 31 4.206 2.191 -7.683 1.00 0.00 C ATOM 336 O SER A 31 3.322 2.150 -8.534 1.00 0.00 O ATOM 337 CB SER A 31 5.294 4.407 -8.171 1.00 0.00 C ATOM 338 OG SER A 31 5.818 5.597 -7.596 1.00 0.00 O ATOM 0 H SER A 31 6.554 3.742 -6.234 1.00 0.00 H new ATOM 0 HA SER A 31 3.753 4.009 -6.704 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.089 3.852 -8.669 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.554 4.655 -8.932 1.00 0.00 H new ATOM 0 HG SER A 31 6.228 6.146 -8.297 1.00 0.00 H new ATOM 344 N ARG A 32 4.805 1.100 -7.247 1.00 0.00 N ATOM 345 CA ARG A 32 4.419 -0.228 -7.731 1.00 0.00 C ATOM 346 C ARG A 32 3.289 -0.779 -6.904 1.00 0.00 C ATOM 347 O ARG A 32 2.671 -1.786 -7.259 1.00 0.00 O ATOM 348 CB ARG A 32 5.600 -1.176 -7.697 1.00 0.00 C ATOM 349 CG ARG A 32 6.729 -0.717 -8.568 1.00 0.00 C ATOM 350 CD ARG A 32 7.963 -1.547 -8.366 1.00 0.00 C ATOM 351 NE ARG A 32 9.035 -1.087 -9.229 1.00 0.00 N ATOM 352 CZ ARG A 32 10.316 -1.372 -9.081 1.00 0.00 C ATOM 353 NH1 ARG A 32 10.743 -2.023 -7.993 1.00 0.00 N ATOM 354 NH2 ARG A 32 11.175 -0.964 -9.997 1.00 0.00 N ATOM 0 H ARG A 32 5.560 1.098 -6.561 1.00 0.00 H new ATOM 0 HA ARG A 32 4.085 -0.130 -8.764 1.00 0.00 H new ATOM 0 HB2 ARG A 32 5.954 -1.274 -6.671 1.00 0.00 H new ATOM 0 HB3 ARG A 32 5.277 -2.166 -8.019 1.00 0.00 H new ATOM 0 HG2 ARG A 32 6.425 -0.767 -9.613 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.954 0.327 -8.351 1.00 0.00 H new ATOM 0 HD2 ARG A 32 8.278 -1.492 -7.324 1.00 0.00 H new ATOM 0 HD3 ARG A 32 7.743 -2.593 -8.577 1.00 0.00 H new ATOM 0 HE ARG A 32 8.777 -0.493 -10.017 1.00 0.00 H new ATOM 0 HH11 ARG A 32 10.078 -2.302 -7.272 1.00 0.00 H new ATOM 0 HH12 ARG A 32 11.734 -2.240 -7.885 1.00 0.00 H new ATOM 0 HH21 ARG A 32 10.846 -0.436 -10.805 1.00 0.00 H new ATOM 0 HH22 ARG A 32 12.167 -1.177 -9.896 1.00 0.00 H new ATOM 368 N CYS A 33 3.023 -0.125 -5.801 1.00 0.00 N ATOM 369 CA CYS A 33 1.941 -0.497 -4.965 1.00 0.00 C ATOM 370 C CYS A 33 0.702 0.214 -5.486 1.00 0.00 C ATOM 371 O CYS A 33 0.629 1.456 -5.450 1.00 0.00 O ATOM 372 CB CYS A 33 2.222 -0.114 -3.511 1.00 0.00 C ATOM 373 SG CYS A 33 0.935 -0.612 -2.337 1.00 0.00 S ATOM 0 H CYS A 33 3.558 0.678 -5.469 1.00 0.00 H new ATOM 0 HA CYS A 33 1.795 -1.577 -4.985 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.167 -0.564 -3.207 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.350 0.967 -3.452 1.00 0.00 H new ATOM 0 HG CYS A 33 1.471 -1.298 -1.371 1.00 0.00 H new ATOM 378 N PRO A 34 -0.294 -0.552 -5.984 1.00 0.00 N ATOM 379 CA PRO A 34 -1.504 0.002 -6.605 1.00 0.00 C ATOM 380 C PRO A 34 -2.271 0.895 -5.654 1.00 0.00 C ATOM 381 O PRO A 34 -2.984 1.794 -6.074 1.00 0.00 O ATOM 382 CB PRO A 34 -2.340 -1.242 -6.954 1.00 0.00 C ATOM 383 CG PRO A 34 -1.764 -2.338 -6.135 1.00 0.00 C ATOM 384 CD PRO A 34 -0.313 -2.023 -5.992 1.00 0.00 C ATOM 0 HA PRO A 34 -1.267 0.625 -7.468 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.393 -1.087 -6.720 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -2.280 -1.472 -8.018 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.249 -2.394 -5.161 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -1.908 -3.304 -6.619 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.101 -2.437 -5.073 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.272 -2.430 -6.817 1.00 0.00 H new ATOM 392 N CYS A 35 -2.085 0.643 -4.381 1.00 0.00 N ATOM 393 CA CYS A 35 -2.726 1.375 -3.322 1.00 0.00 C ATOM 394 C CYS A 35 -2.157 2.770 -3.227 1.00 0.00 C ATOM 395 O CYS A 35 -2.873 3.746 -3.388 1.00 0.00 O ATOM 396 CB CYS A 35 -2.491 0.645 -2.030 1.00 0.00 C ATOM 397 SG CYS A 35 -3.031 -1.056 -2.085 1.00 0.00 S ATOM 0 H CYS A 35 -1.467 -0.097 -4.047 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.794 1.452 -3.525 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.428 0.676 -1.789 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.015 1.162 -1.226 1.00 0.00 H new ATOM 0 HG CYS A 35 -4.324 -1.097 -2.209 1.00 0.00 H new ATOM 402 N TYR A 36 -0.856 2.839 -3.003 1.00 0.00 N ATOM 403 CA TYR A 36 -0.119 4.095 -2.842 1.00 0.00 C ATOM 404 C TYR A 36 -0.302 5.015 -4.040 1.00 0.00 C ATOM 405 O TYR A 36 -0.571 6.208 -3.883 1.00 0.00 O ATOM 406 CB TYR A 36 1.370 3.809 -2.639 1.00 0.00 C ATOM 407 CG TYR A 36 2.221 5.044 -2.433 1.00 0.00 C ATOM 408 CD1 TYR A 36 2.318 5.634 -1.183 1.00 0.00 C ATOM 409 CD2 TYR A 36 2.914 5.623 -3.491 1.00 0.00 C ATOM 410 CE1 TYR A 36 3.083 6.763 -0.989 1.00 0.00 C ATOM 411 CE2 TYR A 36 3.679 6.750 -3.308 1.00 0.00 C ATOM 412 CZ TYR A 36 3.760 7.320 -2.053 1.00 0.00 C ATOM 413 OH TYR A 36 4.531 8.451 -1.855 1.00 0.00 O ATOM 0 H TYR A 36 -0.265 2.011 -2.925 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.521 4.600 -1.964 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.487 3.154 -1.776 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.745 3.265 -3.506 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.786 5.202 -0.348 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.850 5.179 -4.473 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.152 7.210 -0.008 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.213 7.186 -4.139 1.00 0.00 H new ATOM 0 HH TYR A 36 4.944 8.718 -2.703 1.00 0.00 H new ATOM 423 N LYS A 37 -0.196 4.456 -5.227 1.00 0.00 N ATOM 424 CA LYS A 37 -0.302 5.248 -6.443 1.00 0.00 C ATOM 425 C LYS A 37 -1.771 5.652 -6.698 1.00 0.00 C ATOM 426 O LYS A 37 -2.073 6.473 -7.554 1.00 0.00 O ATOM 427 CB LYS A 37 0.290 4.467 -7.623 1.00 0.00 C ATOM 428 CG LYS A 37 1.218 5.284 -8.529 1.00 0.00 C ATOM 429 CD LYS A 37 0.491 6.398 -9.270 1.00 0.00 C ATOM 430 CE LYS A 37 1.436 7.187 -10.161 1.00 0.00 C ATOM 431 NZ LYS A 37 0.715 8.186 -10.989 1.00 0.00 N ATOM 0 H LYS A 37 -0.037 3.460 -5.380 1.00 0.00 H new ATOM 0 HA LYS A 37 0.270 6.169 -6.328 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.844 3.612 -7.234 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.527 4.070 -8.225 1.00 0.00 H new ATOM 0 HG2 LYS A 37 2.017 5.716 -7.927 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.688 4.619 -9.253 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -0.309 5.971 -9.875 1.00 0.00 H new ATOM 0 HD3 LYS A 37 0.023 7.070 -8.550 1.00 0.00 H new ATOM 0 HE2 LYS A 37 2.177 7.695 -9.544 1.00 0.00 H new ATOM 0 HE3 LYS A 37 1.979 6.501 -10.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.396 8.702 -11.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 0.025 7.700 -11.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 0.218 8.857 -10.369 1.00 0.00 H new ATOM 445 N SER A 38 -2.666 5.070 -5.944 1.00 0.00 N ATOM 446 CA SER A 38 -4.066 5.407 -6.015 1.00 0.00 C ATOM 447 C SER A 38 -4.432 6.238 -4.764 1.00 0.00 C ATOM 448 O SER A 38 -5.586 6.599 -4.552 1.00 0.00 O ATOM 449 CB SER A 38 -4.896 4.112 -6.092 1.00 0.00 C ATOM 450 OG SER A 38 -6.258 4.348 -6.390 1.00 0.00 O ATOM 0 H SER A 38 -2.445 4.346 -5.260 1.00 0.00 H new ATOM 0 HA SER A 38 -4.281 5.998 -6.905 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.471 3.459 -6.854 1.00 0.00 H new ATOM 0 HB3 SER A 38 -4.824 3.583 -5.142 1.00 0.00 H new ATOM 0 HG SER A 38 -6.549 5.178 -5.957 1.00 0.00 H new ATOM 456 N TYR A 39 -3.408 6.535 -3.940 1.00 0.00 N ATOM 457 CA TYR A 39 -3.543 7.332 -2.710 1.00 0.00 C ATOM 458 C TYR A 39 -4.414 6.630 -1.669 1.00 0.00 C ATOM 459 O TYR A 39 -4.915 7.252 -0.724 1.00 0.00 O ATOM 460 CB TYR A 39 -4.029 8.767 -3.017 1.00 0.00 C ATOM 461 CG TYR A 39 -3.051 9.534 -3.885 1.00 0.00 C ATOM 462 CD1 TYR A 39 -3.064 9.394 -5.267 1.00 0.00 C ATOM 463 CD2 TYR A 39 -2.094 10.367 -3.322 1.00 0.00 C ATOM 464 CE1 TYR A 39 -2.157 10.051 -6.058 1.00 0.00 C ATOM 465 CE2 TYR A 39 -1.184 11.039 -4.113 1.00 0.00 C ATOM 466 CZ TYR A 39 -1.218 10.875 -5.481 1.00 0.00 C ATOM 467 OH TYR A 39 -0.298 11.527 -6.277 1.00 0.00 O ATOM 0 H TYR A 39 -2.453 6.223 -4.114 1.00 0.00 H new ATOM 0 HA TYR A 39 -2.551 7.423 -2.268 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -4.996 8.721 -3.517 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -4.180 9.305 -2.081 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -3.803 8.755 -5.727 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -2.061 10.491 -2.250 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -2.179 9.922 -7.130 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -0.449 11.690 -3.662 1.00 0.00 H new ATOM 0 HH TYR A 39 0.294 12.070 -5.715 1.00 0.00 H new ATOM 477 N ASN A 40 -4.510 5.325 -1.802 1.00 0.00 N ATOM 478 CA ASN A 40 -5.283 4.514 -0.897 1.00 0.00 C ATOM 479 C ASN A 40 -4.400 3.781 0.073 1.00 0.00 C ATOM 480 O ASN A 40 -3.179 3.625 -0.141 1.00 0.00 O ATOM 481 CB ASN A 40 -6.207 3.504 -1.613 1.00 0.00 C ATOM 482 CG ASN A 40 -7.452 4.129 -2.219 1.00 0.00 C ATOM 483 OD1 ASN A 40 -8.462 4.302 -1.535 1.00 0.00 O ATOM 484 ND2 ASN A 40 -7.436 4.394 -3.500 1.00 0.00 N ATOM 0 H ASN A 40 -4.051 4.798 -2.545 1.00 0.00 H new ATOM 0 HA ASN A 40 -5.920 5.214 -0.357 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.642 3.006 -2.401 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.508 2.735 -0.902 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -8.274 4.754 -3.957 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -6.585 4.241 -4.042 1.00 0.00 H new ATOM 491 N SER A 41 -5.005 3.360 1.129 1.00 0.00 N ATOM 492 CA SER A 41 -4.389 2.615 2.170 1.00 0.00 C ATOM 493 C SER A 41 -4.399 1.134 1.845 1.00 0.00 C ATOM 494 O SER A 41 -4.957 0.707 0.831 1.00 0.00 O ATOM 495 CB SER A 41 -5.197 2.886 3.409 1.00 0.00 C ATOM 496 OG SER A 41 -6.567 2.826 3.068 1.00 0.00 O ATOM 0 H SER A 41 -5.995 3.536 1.298 1.00 0.00 H new ATOM 0 HA SER A 41 -3.347 2.905 2.301 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.966 2.152 4.181 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.950 3.866 3.816 1.00 0.00 H new ATOM 0 HG SER A 41 -7.110 2.999 3.865 1.00 0.00 H new ATOM 502 N CYS A 42 -3.787 0.354 2.694 1.00 0.00 N ATOM 503 CA CYS A 42 -3.792 -1.054 2.522 1.00 0.00 C ATOM 504 C CYS A 42 -4.750 -1.708 3.475 1.00 0.00 C ATOM 505 O CYS A 42 -4.355 -2.308 4.478 1.00 0.00 O ATOM 506 CB CYS A 42 -2.396 -1.654 2.614 1.00 0.00 C ATOM 507 SG CYS A 42 -1.343 -1.208 1.233 1.00 0.00 S ATOM 0 H CYS A 42 -3.278 0.683 3.514 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.142 -1.256 1.510 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.927 -1.325 3.541 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.477 -2.740 2.665 1.00 0.00 H new ATOM 0 HG CYS A 42 -2.041 -1.212 0.136 1.00 0.00 H new ATOM 512 N ALA A 43 -6.001 -1.499 3.219 1.00 0.00 N ATOM 513 CA ALA A 43 -7.053 -2.122 3.980 1.00 0.00 C ATOM 514 C ALA A 43 -7.702 -3.187 3.125 1.00 0.00 C ATOM 515 O ALA A 43 -8.420 -2.877 2.175 1.00 0.00 O ATOM 516 CB ALA A 43 -8.075 -1.092 4.441 1.00 0.00 C ATOM 0 H ALA A 43 -6.331 -0.888 2.472 1.00 0.00 H new ATOM 0 HA ALA A 43 -6.634 -2.580 4.876 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -8.859 -1.588 5.013 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -7.584 -0.347 5.068 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -8.515 -0.602 3.572 1.00 0.00 H new ATOM 522 N GLY A 44 -7.407 -4.432 3.422 1.00 0.00 N ATOM 523 CA GLY A 44 -7.936 -5.512 2.635 1.00 0.00 C ATOM 524 C GLY A 44 -6.877 -6.103 1.744 1.00 0.00 C ATOM 525 O GLY A 44 -7.171 -6.850 0.812 1.00 0.00 O ATOM 0 H GLY A 44 -6.808 -4.716 4.197 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.334 -6.284 3.293 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.766 -5.151 2.028 1.00 0.00 H new ATOM 529 N CYS A 45 -5.650 -5.763 2.018 1.00 0.00 N ATOM 530 CA CYS A 45 -4.545 -6.227 1.244 1.00 0.00 C ATOM 531 C CYS A 45 -3.943 -7.436 1.887 1.00 0.00 C ATOM 532 O CYS A 45 -4.260 -7.779 3.017 1.00 0.00 O ATOM 533 CB CYS A 45 -3.488 -5.150 1.113 1.00 0.00 C ATOM 534 SG CYS A 45 -4.057 -3.652 0.325 1.00 0.00 S ATOM 0 H CYS A 45 -5.391 -5.151 2.792 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.911 -6.483 0.250 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.112 -4.904 2.106 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.648 -5.549 0.544 1.00 0.00 H new ATOM 0 HG CYS A 45 -5.035 -3.144 1.014 1.00 0.00 H new ATOM 539 N HIS A 46 -3.075 -8.080 1.177 1.00 0.00 N ATOM 540 CA HIS A 46 -2.405 -9.253 1.682 1.00 0.00 C ATOM 541 C HIS A 46 -0.926 -8.947 1.741 1.00 0.00 C ATOM 542 O HIS A 46 -0.087 -9.826 1.703 1.00 0.00 O ATOM 543 CB HIS A 46 -2.701 -10.480 0.787 1.00 0.00 C ATOM 544 CG HIS A 46 -4.140 -10.974 0.829 1.00 0.00 C ATOM 545 ND1 HIS A 46 -4.484 -12.284 1.084 1.00 0.00 N ATOM 546 CD2 HIS A 46 -5.319 -10.328 0.616 1.00 0.00 C ATOM 547 CE1 HIS A 46 -5.794 -12.417 1.027 1.00 0.00 C ATOM 548 NE2 HIS A 46 -6.319 -11.248 0.747 1.00 0.00 N ATOM 0 H HIS A 46 -2.804 -7.815 0.230 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.767 -9.503 2.679 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -2.449 -10.229 -0.243 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -2.043 -11.296 1.086 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -5.441 -9.280 0.386 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.343 -13.334 1.184 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -7.316 -11.057 0.644 1.00 0.00 H new ATOM 557 N CYS A 47 -0.637 -7.661 1.861 1.00 0.00 N ATOM 558 CA CYS A 47 0.711 -7.158 1.908 1.00 0.00 C ATOM 559 C CYS A 47 1.375 -7.416 3.250 1.00 0.00 C ATOM 560 O CYS A 47 0.730 -7.375 4.311 1.00 0.00 O ATOM 561 CB CYS A 47 0.758 -5.664 1.554 1.00 0.00 C ATOM 562 SG CYS A 47 -0.357 -4.616 2.518 1.00 0.00 S ATOM 0 H CYS A 47 -1.348 -6.933 1.929 1.00 0.00 H new ATOM 0 HA CYS A 47 1.279 -7.707 1.157 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.778 -5.305 1.690 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.518 -5.549 0.497 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.554 -3.497 1.887 1.00 0.00 H new ATOM 567 N VAL A 48 2.649 -7.665 3.181 1.00 0.00 N ATOM 568 CA VAL A 48 3.496 -7.960 4.302 1.00 0.00 C ATOM 569 C VAL A 48 4.571 -6.886 4.362 1.00 0.00 C ATOM 570 O VAL A 48 5.130 -6.527 3.328 1.00 0.00 O ATOM 571 CB VAL A 48 4.169 -9.356 4.123 1.00 0.00 C ATOM 572 CG1 VAL A 48 5.161 -9.642 5.234 1.00 0.00 C ATOM 573 CG2 VAL A 48 3.121 -10.462 4.059 1.00 0.00 C ATOM 0 H VAL A 48 3.154 -7.668 2.295 1.00 0.00 H new ATOM 0 HA VAL A 48 2.908 -7.978 5.220 1.00 0.00 H new ATOM 0 HB VAL A 48 4.714 -9.334 3.179 1.00 0.00 H new ATOM 0 HG11 VAL A 48 5.610 -10.623 5.077 1.00 0.00 H new ATOM 0 HG12 VAL A 48 5.941 -8.881 5.230 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.646 -9.629 6.194 1.00 0.00 H new ATOM 0 HG21 VAL A 48 3.616 -11.425 3.934 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.542 -10.469 4.983 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.455 -10.284 3.215 1.00 0.00 H new ATOM 583 N GLY A 49 4.844 -6.365 5.544 1.00 0.00 N ATOM 584 CA GLY A 49 5.837 -5.309 5.673 1.00 0.00 C ATOM 585 C GLY A 49 5.341 -4.060 5.002 1.00 0.00 C ATOM 586 O GLY A 49 6.087 -3.348 4.305 1.00 0.00 O ATOM 0 H GLY A 49 4.401 -6.649 6.418 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.037 -5.112 6.726 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.778 -5.625 5.223 1.00 0.00 H new ATOM 590 N CYS A 50 4.071 -3.813 5.199 1.00 0.00 N ATOM 591 CA CYS A 50 3.390 -2.733 4.594 1.00 0.00 C ATOM 592 C CYS A 50 3.707 -1.440 5.263 1.00 0.00 C ATOM 593 O CYS A 50 3.333 -1.213 6.419 1.00 0.00 O ATOM 594 CB CYS A 50 1.884 -2.961 4.643 1.00 0.00 C ATOM 595 SG CYS A 50 0.915 -1.517 4.160 1.00 0.00 S ATOM 0 H CYS A 50 3.480 -4.383 5.804 1.00 0.00 H new ATOM 0 HA CYS A 50 3.724 -2.680 3.558 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.630 -3.794 3.987 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.603 -3.255 5.654 1.00 0.00 H new ATOM 0 HG CYS A 50 0.263 -1.778 3.066 1.00 0.00 H new ATOM 600 N LYS A 51 4.430 -0.623 4.576 1.00 0.00 N ATOM 601 CA LYS A 51 4.595 0.714 5.003 1.00 0.00 C ATOM 602 C LYS A 51 3.811 1.553 4.052 1.00 0.00 C ATOM 603 O LYS A 51 4.271 1.840 2.961 1.00 0.00 O ATOM 604 CB LYS A 51 6.058 1.140 4.936 1.00 0.00 C ATOM 605 CG LYS A 51 7.000 0.363 5.824 1.00 0.00 C ATOM 606 CD LYS A 51 6.656 0.529 7.291 1.00 0.00 C ATOM 607 CE LYS A 51 7.747 -0.054 8.158 1.00 0.00 C ATOM 608 NZ LYS A 51 9.027 0.647 7.934 1.00 0.00 N ATOM 0 H LYS A 51 4.916 -0.864 3.713 1.00 0.00 H new ATOM 0 HA LYS A 51 4.263 0.823 6.035 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.399 1.048 3.905 1.00 0.00 H new ATOM 0 HB3 LYS A 51 6.124 2.195 5.200 1.00 0.00 H new ATOM 0 HG2 LYS A 51 6.961 -0.694 5.559 1.00 0.00 H new ATOM 0 HG3 LYS A 51 8.023 0.698 5.650 1.00 0.00 H new ATOM 0 HD2 LYS A 51 6.525 1.586 7.523 1.00 0.00 H new ATOM 0 HD3 LYS A 51 5.709 0.035 7.507 1.00 0.00 H new ATOM 0 HE2 LYS A 51 7.464 0.024 9.208 1.00 0.00 H new ATOM 0 HE3 LYS A 51 7.865 -1.115 7.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 9.476 0.851 8.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 9.657 0.046 7.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 8.851 1.539 7.429 1.00 0.00 H new ATOM 622 N ASN A 52 2.602 1.829 4.391 1.00 0.00 N ATOM 623 CA ASN A 52 1.801 2.706 3.599 1.00 0.00 C ATOM 624 C ASN A 52 1.549 3.971 4.404 1.00 0.00 C ATOM 625 O ASN A 52 1.006 3.889 5.505 1.00 0.00 O ATOM 626 CB ASN A 52 0.476 2.026 3.193 1.00 0.00 C ATOM 627 CG ASN A 52 -0.300 2.791 2.121 1.00 0.00 C ATOM 628 OD1 ASN A 52 -0.185 4.002 1.973 1.00 0.00 O ATOM 629 ND2 ASN A 52 -1.101 2.088 1.370 1.00 0.00 N ATOM 0 H ASN A 52 2.138 1.458 5.220 1.00 0.00 H new ATOM 0 HA ASN A 52 2.322 2.957 2.675 1.00 0.00 H new ATOM 0 HB2 ASN A 52 0.690 1.021 2.828 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -0.153 1.917 4.077 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.648 2.545 0.641 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -1.180 1.081 1.512 1.00 0.00 H new ATOM 636 N PRO A 53 1.988 5.151 3.927 1.00 0.00 N ATOM 637 CA PRO A 53 1.688 6.436 4.595 1.00 0.00 C ATOM 638 C PRO A 53 0.175 6.678 4.696 1.00 0.00 C ATOM 639 O PRO A 53 -0.312 7.365 5.609 1.00 0.00 O ATOM 640 CB PRO A 53 2.332 7.476 3.671 1.00 0.00 C ATOM 641 CG PRO A 53 3.404 6.727 2.962 1.00 0.00 C ATOM 642 CD PRO A 53 2.866 5.338 2.756 1.00 0.00 C ATOM 0 HA PRO A 53 2.063 6.470 5.618 1.00 0.00 H new ATOM 0 HB2 PRO A 53 1.606 7.889 2.971 1.00 0.00 H new ATOM 0 HB3 PRO A 53 2.740 8.313 4.238 1.00 0.00 H new ATOM 0 HG2 PRO A 53 3.645 7.198 2.009 1.00 0.00 H new ATOM 0 HG3 PRO A 53 4.322 6.708 3.550 1.00 0.00 H new ATOM 0 HD2 PRO A 53 2.315 5.252 1.819 1.00 0.00 H new ATOM 0 HD3 PRO A 53 3.664 4.596 2.726 1.00 0.00 H new ATOM 650 N HIS A 54 -0.557 6.070 3.780 1.00 0.00 N ATOM 651 CA HIS A 54 -1.987 6.185 3.747 1.00 0.00 C ATOM 652 C HIS A 54 -2.579 5.172 4.684 1.00 0.00 C ATOM 653 O HIS A 54 -2.020 4.082 4.889 1.00 0.00 O ATOM 654 CB HIS A 54 -2.555 6.017 2.336 1.00 0.00 C ATOM 655 CG HIS A 54 -2.084 7.049 1.369 1.00 0.00 C ATOM 656 ND1 HIS A 54 -2.650 8.294 1.263 1.00 0.00 N ATOM 657 CD2 HIS A 54 -1.087 7.018 0.454 1.00 0.00 C ATOM 658 CE1 HIS A 54 -2.030 8.979 0.331 1.00 0.00 C ATOM 659 NE2 HIS A 54 -1.080 8.231 -0.173 1.00 0.00 N ATOM 0 H HIS A 54 -0.168 5.484 3.041 1.00 0.00 H new ATOM 0 HA HIS A 54 -2.256 7.192 4.067 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -2.283 5.030 1.961 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -3.643 6.050 2.387 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -0.422 6.190 0.257 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -2.264 9.990 0.030 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -0.438 8.510 -0.915 1.00 0.00 H new