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 -43:sc= 1.41 USER MOD Set 1.2: A 16 CYS SG : rot 156:sc= 0.0819 USER MOD Set 1.3: A 28 CYS SG : rot -92:sc= -0.203 USER MOD Set 1.4: A 33 CYS SG : rot -150:sc= -0.948 USER MOD Set 1.5: A 35 CYS SG : rot 119:sc= 0.522 USER MOD Set 1.6: A 42 CYS SG : rot -99:sc= 1.98 USER MOD Set 1.7: A 45 CYS SG : rot 156:sc= -2.91! USER MOD Set 1.8: A 47 CYS SG : rot 165:sc= -3.82! USER MOD Set 1.9: A 50 CYS SG : rot 111:sc= -0.413 USER MOD Set 1.10: A 52 ASN : amide:sc= 1.21 K(o=-3.1,f=-17!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 30:sc= 0.475 USER MOD Single : A 27 THR OG1 : rot 148:sc= 1.46 USER MOD Single : A 30 ASN : amide:sc= 1.15 K(o=1.1,f=-6.4!) USER MOD Single : A 31 SER OG : rot 180:sc= 0.0829 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 124:sc= -0.14 (180deg=-0.552) USER MOD Single : A 38 SER OG : rot 105:sc= 0.729 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 ASN :FLIP amide:sc= 0 F(o=-0.92,f=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0.157 USER MOD Single : A 46 HIS : no HD1:sc=-0.00772 X(o=-0.0077,f=-0.0053) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 HIS : no HD1:sc= 0 X(o=0,f=-0.0036) USER MOD ----------------------------------------------------------------- ATOM 64 N PRO A 12 -7.736 -1.451 -4.670 1.00 0.00 N ATOM 65 CA PRO A 12 -6.881 -2.584 -5.025 1.00 0.00 C ATOM 66 C PRO A 12 -6.223 -3.211 -3.798 1.00 0.00 C ATOM 67 O PRO A 12 -5.897 -2.515 -2.829 1.00 0.00 O ATOM 68 CB PRO A 12 -5.793 -1.973 -5.922 1.00 0.00 C ATOM 69 CG PRO A 12 -6.280 -0.615 -6.289 1.00 0.00 C ATOM 70 CD PRO A 12 -7.197 -0.183 -5.195 1.00 0.00 C ATOM 0 HA PRO A 12 -7.457 -3.375 -5.505 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.840 -1.917 -5.396 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.632 -2.583 -6.811 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.447 0.080 -6.394 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.801 -0.635 -7.246 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.666 0.376 -4.425 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.990 0.465 -5.569 1.00 0.00 H new ATOM 78 N LYS A 13 -6.037 -4.508 -3.836 1.00 0.00 N ATOM 79 CA LYS A 13 -5.368 -5.196 -2.769 1.00 0.00 C ATOM 80 C LYS A 13 -4.063 -5.707 -3.304 1.00 0.00 C ATOM 81 O LYS A 13 -4.027 -6.553 -4.197 1.00 0.00 O ATOM 82 CB LYS A 13 -6.171 -6.374 -2.165 1.00 0.00 C ATOM 83 CG LYS A 13 -7.540 -6.044 -1.561 1.00 0.00 C ATOM 84 CD LYS A 13 -8.573 -5.710 -2.615 1.00 0.00 C ATOM 85 CE LYS A 13 -9.920 -5.406 -2.003 1.00 0.00 C ATOM 86 NZ LYS A 13 -10.916 -5.050 -3.031 1.00 0.00 N ATOM 0 H LYS A 13 -6.343 -5.108 -4.602 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.236 -4.483 -1.955 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.316 -7.121 -2.946 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.561 -6.838 -1.390 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.888 -6.893 -0.972 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.438 -5.202 -0.877 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.235 -4.852 -3.196 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.669 -6.546 -3.308 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.269 -6.273 -1.442 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.821 -4.585 -1.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.829 -4.848 -2.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.594 -4.208 -3.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.029 -5.843 -3.694 1.00 0.00 H new ATOM 100 N CYS A 14 -3.011 -5.184 -2.793 1.00 0.00 N ATOM 101 CA CYS A 14 -1.704 -5.543 -3.243 1.00 0.00 C ATOM 102 C CYS A 14 -1.157 -6.664 -2.381 1.00 0.00 C ATOM 103 O CYS A 14 -1.538 -6.809 -1.214 1.00 0.00 O ATOM 104 CB CYS A 14 -0.794 -4.333 -3.186 1.00 0.00 C ATOM 105 SG CYS A 14 -0.673 -3.630 -1.549 1.00 0.00 S ATOM 0 H CYS A 14 -3.024 -4.490 -2.046 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.756 -5.891 -4.275 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.201 -4.617 -3.528 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.164 -3.574 -3.875 1.00 0.00 H new ATOM 0 HG CYS A 14 -1.855 -3.581 -1.009 1.00 0.00 H new ATOM 110 N ARG A 15 -0.275 -7.445 -2.948 1.00 0.00 N ATOM 111 CA ARG A 15 0.332 -8.567 -2.256 1.00 0.00 C ATOM 112 C ARG A 15 1.791 -8.257 -2.002 1.00 0.00 C ATOM 113 O ARG A 15 2.649 -9.148 -1.975 1.00 0.00 O ATOM 114 CB ARG A 15 0.177 -9.892 -3.048 1.00 0.00 C ATOM 115 CG ARG A 15 -1.262 -10.427 -3.160 1.00 0.00 C ATOM 116 CD ARG A 15 -2.127 -9.607 -4.108 1.00 0.00 C ATOM 117 NE ARG A 15 -3.534 -10.009 -4.064 1.00 0.00 N ATOM 118 CZ ARG A 15 -4.410 -9.884 -5.071 1.00 0.00 C ATOM 119 NH1 ARG A 15 -3.997 -9.539 -6.289 1.00 0.00 N ATOM 120 NH2 ARG A 15 -5.689 -10.161 -4.871 1.00 0.00 N ATOM 0 H ARG A 15 0.049 -7.325 -3.908 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.185 -8.711 -1.307 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.571 -9.743 -4.053 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.795 -10.654 -2.573 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.234 -11.461 -3.504 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.720 -10.432 -2.171 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.045 -8.551 -3.850 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.752 -9.717 -5.125 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.876 -10.418 -3.195 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.007 -9.367 -6.462 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.671 -9.446 -7.049 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -6.006 -10.469 -3.952 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -6.357 -10.066 -5.636 1.00 0.00 H new ATOM 134 N CYS A 16 2.053 -6.979 -1.794 1.00 0.00 N ATOM 135 CA CYS A 16 3.380 -6.463 -1.506 1.00 0.00 C ATOM 136 C CYS A 16 3.996 -7.164 -0.301 1.00 0.00 C ATOM 137 O CYS A 16 3.322 -7.456 0.675 1.00 0.00 O ATOM 138 CB CYS A 16 3.320 -4.954 -1.271 1.00 0.00 C ATOM 139 SG CYS A 16 2.857 -3.994 -2.724 1.00 0.00 S ATOM 0 H CYS A 16 1.334 -6.256 -1.821 1.00 0.00 H new ATOM 0 HA CYS A 16 4.015 -6.662 -2.369 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.606 -4.751 -0.473 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.295 -4.614 -0.921 1.00 0.00 H new ATOM 0 HG CYS A 16 2.343 -2.860 -2.349 1.00 0.00 H new ATOM 144 N GLY A 17 5.240 -7.502 -0.413 1.00 0.00 N ATOM 145 CA GLY A 17 5.922 -8.172 0.660 1.00 0.00 C ATOM 146 C GLY A 17 6.009 -9.626 0.356 1.00 0.00 C ATOM 147 O GLY A 17 7.026 -10.265 0.594 1.00 0.00 O ATOM 0 H GLY A 17 5.812 -7.326 -1.239 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.921 -7.755 0.788 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.389 -8.016 1.598 1.00 0.00 H new ATOM 257 N THR A 26 10.018 -0.375 1.658 1.00 0.00 N ATOM 258 CA THR A 26 9.283 0.694 1.018 1.00 0.00 C ATOM 259 C THR A 26 8.264 0.066 0.063 1.00 0.00 C ATOM 260 O THR A 26 7.805 0.688 -0.885 1.00 0.00 O ATOM 261 CB THR A 26 10.283 1.575 0.219 1.00 0.00 C ATOM 262 OG1 THR A 26 11.469 1.762 1.008 1.00 0.00 O ATOM 263 CG2 THR A 26 9.691 2.949 -0.076 1.00 0.00 C ATOM 0 HA THR A 26 8.768 1.311 1.755 1.00 0.00 H new ATOM 0 HB THR A 26 10.506 1.073 -0.722 1.00 0.00 H new ATOM 0 HG1 THR A 26 11.606 0.981 1.584 1.00 0.00 H new ATOM 0 HG21 THR A 26 10.413 3.544 -0.636 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.781 2.834 -0.665 1.00 0.00 H new ATOM 0 HG23 THR A 26 9.456 3.453 0.862 1.00 0.00 H new ATOM 271 N THR A 27 7.883 -1.148 0.397 1.00 0.00 N ATOM 272 CA THR A 27 7.027 -2.022 -0.385 1.00 0.00 C ATOM 273 C THR A 27 5.770 -1.310 -0.911 1.00 0.00 C ATOM 274 O THR A 27 5.564 -1.182 -2.113 1.00 0.00 O ATOM 275 CB THR A 27 6.598 -3.142 0.549 1.00 0.00 C ATOM 276 OG1 THR A 27 7.472 -3.099 1.696 1.00 0.00 O ATOM 277 CG2 THR A 27 6.743 -4.486 -0.120 1.00 0.00 C ATOM 0 H THR A 27 8.178 -1.579 1.273 1.00 0.00 H new ATOM 0 HA THR A 27 7.576 -2.375 -1.258 1.00 0.00 H new ATOM 0 HB THR A 27 5.553 -3.010 0.828 1.00 0.00 H new ATOM 0 HG1 THR A 27 6.984 -3.400 2.491 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.430 -5.271 0.569 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.119 -4.517 -1.013 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.785 -4.643 -0.399 1.00 0.00 H new ATOM 285 N CYS A 28 4.940 -0.894 0.003 1.00 0.00 N ATOM 286 CA CYS A 28 3.728 -0.174 -0.311 1.00 0.00 C ATOM 287 C CYS A 28 3.947 1.325 -0.396 1.00 0.00 C ATOM 288 O CYS A 28 3.048 2.060 -0.739 1.00 0.00 O ATOM 289 CB CYS A 28 2.625 -0.530 0.665 1.00 0.00 C ATOM 290 SG CYS A 28 2.116 -2.252 0.530 1.00 0.00 S ATOM 0 H CYS A 28 5.084 -1.045 1.002 1.00 0.00 H new ATOM 0 HA CYS A 28 3.412 -0.488 -1.306 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.966 -0.334 1.681 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.765 0.115 0.487 1.00 0.00 H new ATOM 0 HG CYS A 28 1.122 -2.347 -0.303 1.00 0.00 H new ATOM 295 N ARG A 29 5.143 1.757 -0.086 1.00 0.00 N ATOM 296 CA ARG A 29 5.435 3.169 0.054 1.00 0.00 C ATOM 297 C ARG A 29 6.164 3.713 -1.191 1.00 0.00 C ATOM 298 O ARG A 29 6.829 4.755 -1.150 1.00 0.00 O ATOM 299 CB ARG A 29 6.273 3.370 1.326 1.00 0.00 C ATOM 300 CG ARG A 29 6.364 4.800 1.809 1.00 0.00 C ATOM 301 CD ARG A 29 7.178 4.895 3.075 1.00 0.00 C ATOM 302 NE ARG A 29 7.216 6.261 3.589 1.00 0.00 N ATOM 303 CZ ARG A 29 7.861 6.644 4.690 1.00 0.00 C ATOM 304 NH1 ARG A 29 8.551 5.761 5.408 1.00 0.00 N ATOM 305 NH2 ARG A 29 7.806 7.908 5.077 1.00 0.00 N ATOM 0 H ARG A 29 5.943 1.145 0.077 1.00 0.00 H new ATOM 0 HA ARG A 29 4.504 3.729 0.141 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.849 2.759 2.123 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.281 2.999 1.142 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.816 5.420 1.035 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.362 5.191 1.987 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.755 4.233 3.831 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.194 4.550 2.882 1.00 0.00 H new ATOM 0 HE ARG A 29 6.711 6.976 3.066 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.588 4.784 5.116 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.043 6.061 6.250 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.271 8.585 4.533 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.298 8.205 5.919 1.00 0.00 H new ATOM 319 N ASN A 30 6.020 3.038 -2.297 1.00 0.00 N ATOM 320 CA ASN A 30 6.636 3.496 -3.525 1.00 0.00 C ATOM 321 C ASN A 30 5.597 3.531 -4.634 1.00 0.00 C ATOM 322 O ASN A 30 4.532 2.909 -4.521 1.00 0.00 O ATOM 323 CB ASN A 30 7.857 2.642 -3.937 1.00 0.00 C ATOM 324 CG ASN A 30 7.491 1.263 -4.442 1.00 0.00 C ATOM 325 OD1 ASN A 30 7.257 1.078 -5.618 1.00 0.00 O ATOM 326 ND2 ASN A 30 7.455 0.303 -3.577 1.00 0.00 N ATOM 0 H ASN A 30 5.486 2.173 -2.381 1.00 0.00 H new ATOM 0 HA ASN A 30 7.016 4.502 -3.349 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.412 3.168 -4.713 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.524 2.541 -3.081 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.225 -0.645 -3.876 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.657 0.493 -2.595 1.00 0.00 H new ATOM 333 N SER A 31 5.929 4.207 -5.708 1.00 0.00 N ATOM 334 CA SER A 31 5.036 4.470 -6.821 1.00 0.00 C ATOM 335 C SER A 31 4.656 3.226 -7.657 1.00 0.00 C ATOM 336 O SER A 31 3.889 3.333 -8.617 1.00 0.00 O ATOM 337 CB SER A 31 5.681 5.544 -7.676 1.00 0.00 C ATOM 338 OG SER A 31 7.084 5.288 -7.790 1.00 0.00 O ATOM 0 H SER A 31 6.859 4.604 -5.839 1.00 0.00 H new ATOM 0 HA SER A 31 4.081 4.804 -6.416 1.00 0.00 H new ATOM 0 HB2 SER A 31 5.222 5.560 -8.665 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.515 6.525 -7.232 1.00 0.00 H new ATOM 0 HG SER A 31 7.499 5.982 -8.344 1.00 0.00 H new ATOM 344 N ARG A 32 5.184 2.065 -7.314 1.00 0.00 N ATOM 345 CA ARG A 32 4.823 0.852 -8.025 1.00 0.00 C ATOM 346 C ARG A 32 3.705 0.130 -7.293 1.00 0.00 C ATOM 347 O ARG A 32 3.152 -0.841 -7.803 1.00 0.00 O ATOM 348 CB ARG A 32 6.020 -0.083 -8.192 1.00 0.00 C ATOM 349 CG ARG A 32 7.184 0.515 -8.956 1.00 0.00 C ATOM 350 CD ARG A 32 8.342 -0.453 -8.994 1.00 0.00 C ATOM 351 NE ARG A 32 9.537 0.101 -9.641 1.00 0.00 N ATOM 352 CZ ARG A 32 10.767 -0.445 -9.566 1.00 0.00 C ATOM 353 NH1 ARG A 32 10.979 -1.523 -8.816 1.00 0.00 N ATOM 354 NH2 ARG A 32 11.775 0.105 -10.228 1.00 0.00 N ATOM 0 H ARG A 32 5.856 1.936 -6.557 1.00 0.00 H new ATOM 0 HA ARG A 32 4.482 1.142 -9.019 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.368 -0.387 -7.205 1.00 0.00 H new ATOM 0 HB3 ARG A 32 5.690 -0.986 -8.706 1.00 0.00 H new ATOM 0 HG2 ARG A 32 6.873 0.760 -9.972 1.00 0.00 H new ATOM 0 HG3 ARG A 32 7.496 1.447 -8.485 1.00 0.00 H new ATOM 0 HD2 ARG A 32 8.593 -0.750 -7.976 1.00 0.00 H new ATOM 0 HD3 ARG A 32 8.036 -1.356 -9.523 1.00 0.00 H new ATOM 0 HE ARG A 32 9.429 0.957 -10.184 1.00 0.00 H new ATOM 0 HH11 ARG A 32 10.209 -1.941 -8.294 1.00 0.00 H new ATOM 0 HH12 ARG A 32 11.912 -1.932 -8.763 1.00 0.00 H new ATOM 0 HH21 ARG A 32 11.619 0.940 -10.793 1.00 0.00 H new ATOM 0 HH22 ARG A 32 12.707 -0.307 -10.173 1.00 0.00 H new ATOM 368 N CYS A 33 3.381 0.590 -6.093 1.00 0.00 N ATOM 369 CA CYS A 33 2.309 -0.009 -5.330 1.00 0.00 C ATOM 370 C CYS A 33 0.986 0.600 -5.779 1.00 0.00 C ATOM 371 O CYS A 33 0.787 1.825 -5.665 1.00 0.00 O ATOM 372 CB CYS A 33 2.514 0.184 -3.819 1.00 0.00 C ATOM 373 SG CYS A 33 1.248 -0.606 -2.771 1.00 0.00 S ATOM 0 H CYS A 33 3.846 1.373 -5.633 1.00 0.00 H new ATOM 0 HA CYS A 33 2.301 -1.083 -5.514 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.492 -0.212 -3.545 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.531 1.252 -3.602 1.00 0.00 H new ATOM 0 HG CYS A 33 1.107 0.075 -1.673 1.00 0.00 H new ATOM 378 N PRO A 34 0.049 -0.246 -6.277 1.00 0.00 N ATOM 379 CA PRO A 34 -1.237 0.212 -6.837 1.00 0.00 C ATOM 380 C PRO A 34 -2.089 0.978 -5.831 1.00 0.00 C ATOM 381 O PRO A 34 -2.942 1.773 -6.209 1.00 0.00 O ATOM 382 CB PRO A 34 -1.939 -1.089 -7.261 1.00 0.00 C ATOM 383 CG PRO A 34 -1.248 -2.169 -6.503 1.00 0.00 C ATOM 384 CD PRO A 34 0.173 -1.719 -6.353 1.00 0.00 C ATOM 0 HA PRO A 34 -1.083 0.914 -7.657 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.002 -1.059 -7.023 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -1.858 -1.248 -8.336 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.714 -2.323 -5.530 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -1.303 -3.118 -7.037 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.635 -2.132 -5.456 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.786 -2.029 -7.199 1.00 0.00 H new ATOM 392 N CYS A 35 -1.854 0.734 -4.558 1.00 0.00 N ATOM 393 CA CYS A 35 -2.579 1.423 -3.511 1.00 0.00 C ATOM 394 C CYS A 35 -2.057 2.836 -3.339 1.00 0.00 C ATOM 395 O CYS A 35 -2.778 3.791 -3.588 1.00 0.00 O ATOM 396 CB CYS A 35 -2.477 0.662 -2.207 1.00 0.00 C ATOM 397 SG CYS A 35 -3.176 -0.977 -2.291 1.00 0.00 S ATOM 0 H CYS A 35 -1.164 0.061 -4.223 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.628 1.477 -3.801 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.429 0.588 -1.918 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.984 1.226 -1.424 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.251 -1.857 -2.046 1.00 0.00 H new ATOM 402 N TYR A 36 -0.783 2.932 -2.972 1.00 0.00 N ATOM 403 CA TYR A 36 -0.059 4.187 -2.705 1.00 0.00 C ATOM 404 C TYR A 36 -0.312 5.231 -3.782 1.00 0.00 C ATOM 405 O TYR A 36 -0.780 6.341 -3.497 1.00 0.00 O ATOM 406 CB TYR A 36 1.437 3.859 -2.656 1.00 0.00 C ATOM 407 CG TYR A 36 2.389 5.028 -2.451 1.00 0.00 C ATOM 408 CD1 TYR A 36 2.719 5.461 -1.183 1.00 0.00 C ATOM 409 CD2 TYR A 36 2.988 5.661 -3.537 1.00 0.00 C ATOM 410 CE1 TYR A 36 3.617 6.489 -0.993 1.00 0.00 C ATOM 411 CE2 TYR A 36 3.881 6.694 -3.361 1.00 0.00 C ATOM 412 CZ TYR A 36 4.196 7.105 -2.077 1.00 0.00 C ATOM 413 OH TYR A 36 5.109 8.120 -1.872 1.00 0.00 O ATOM 0 H TYR A 36 -0.195 2.108 -2.845 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.410 4.605 -1.761 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.601 3.142 -1.852 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.706 3.361 -3.587 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.266 4.986 -0.325 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.747 5.335 -4.538 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.866 6.811 0.008 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.331 7.178 -4.215 1.00 0.00 H new ATOM 0 HH TYR A 36 5.429 8.452 -2.737 1.00 0.00 H new ATOM 423 N LYS A 37 -0.037 4.839 -5.008 1.00 0.00 N ATOM 424 CA LYS A 37 -0.118 5.704 -6.166 1.00 0.00 C ATOM 425 C LYS A 37 -1.578 6.155 -6.373 1.00 0.00 C ATOM 426 O LYS A 37 -1.847 7.315 -6.649 1.00 0.00 O ATOM 427 CB LYS A 37 0.415 4.904 -7.378 1.00 0.00 C ATOM 428 CG LYS A 37 1.077 5.679 -8.546 1.00 0.00 C ATOM 429 CD LYS A 37 0.119 6.535 -9.388 1.00 0.00 C ATOM 430 CE LYS A 37 -0.027 7.964 -8.872 1.00 0.00 C ATOM 431 NZ LYS A 37 1.249 8.695 -8.903 1.00 0.00 N ATOM 0 H LYS A 37 0.256 3.888 -5.232 1.00 0.00 H new ATOM 0 HA LYS A 37 0.481 6.605 -6.037 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.143 4.183 -7.005 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.417 4.333 -7.789 1.00 0.00 H new ATOM 0 HG2 LYS A 37 1.854 6.326 -8.138 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.571 4.963 -9.202 1.00 0.00 H new ATOM 0 HD2 LYS A 37 0.477 6.563 -10.417 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -0.862 6.060 -9.404 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -0.763 8.494 -9.476 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.408 7.943 -7.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.136 9.566 -9.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 1.533 8.938 -7.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 1.981 8.098 -9.339 1.00 0.00 H new ATOM 445 N SER A 38 -2.507 5.262 -6.139 1.00 0.00 N ATOM 446 CA SER A 38 -3.906 5.557 -6.371 1.00 0.00 C ATOM 447 C SER A 38 -4.590 6.134 -5.117 1.00 0.00 C ATOM 448 O SER A 38 -5.824 6.180 -5.044 1.00 0.00 O ATOM 449 CB SER A 38 -4.607 4.295 -6.838 1.00 0.00 C ATOM 450 OG SER A 38 -3.922 3.732 -7.954 1.00 0.00 O ATOM 0 H SER A 38 -2.323 4.322 -5.787 1.00 0.00 H new ATOM 0 HA SER A 38 -3.975 6.323 -7.143 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.647 3.571 -6.024 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.637 4.523 -7.112 1.00 0.00 H new ATOM 0 HG SER A 38 -3.421 2.941 -7.665 1.00 0.00 H new ATOM 456 N TYR A 39 -3.773 6.578 -4.143 1.00 0.00 N ATOM 457 CA TYR A 39 -4.239 7.212 -2.889 1.00 0.00 C ATOM 458 C TYR A 39 -5.021 6.236 -2.021 1.00 0.00 C ATOM 459 O TYR A 39 -5.772 6.645 -1.133 1.00 0.00 O ATOM 460 CB TYR A 39 -5.110 8.460 -3.166 1.00 0.00 C ATOM 461 CG TYR A 39 -4.446 9.535 -3.989 1.00 0.00 C ATOM 462 CD1 TYR A 39 -3.635 10.492 -3.398 1.00 0.00 C ATOM 463 CD2 TYR A 39 -4.639 9.596 -5.359 1.00 0.00 C ATOM 464 CE1 TYR A 39 -3.037 11.478 -4.152 1.00 0.00 C ATOM 465 CE2 TYR A 39 -4.050 10.574 -6.116 1.00 0.00 C ATOM 466 CZ TYR A 39 -3.250 11.512 -5.512 1.00 0.00 C ATOM 467 OH TYR A 39 -2.661 12.493 -6.278 1.00 0.00 O ATOM 0 H TYR A 39 -2.757 6.507 -4.203 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.342 7.521 -2.352 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -6.019 8.143 -3.677 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -5.414 8.891 -2.212 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -3.470 10.464 -2.331 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -5.265 8.859 -5.839 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -2.407 12.218 -3.681 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -4.214 10.607 -7.183 1.00 0.00 H new ATOM 0 HH TYR A 39 -2.914 12.371 -7.217 1.00 0.00 H new ATOM 477 N ASN A 40 -4.825 4.962 -2.232 1.00 0.00 N ATOM 478 CA ASN A 40 -5.550 3.977 -1.472 1.00 0.00 C ATOM 479 C ASN A 40 -4.713 3.422 -0.362 1.00 0.00 C ATOM 480 O ASN A 40 -3.467 3.453 -0.399 1.00 0.00 O ATOM 481 CB ASN A 40 -6.134 2.823 -2.318 1.00 0.00 C ATOM 482 CG ASN A 40 -7.240 3.255 -3.261 1.00 0.00 C ATOM 483 OD1 ASN A 40 -6.942 3.344 -4.531 1.00 0.00 O flip ATOM 484 ND2 ASN A 40 -8.391 3.404 -2.856 1.00 0.00 N flip ATOM 0 H ASN A 40 -4.174 4.582 -2.919 1.00 0.00 H new ATOM 0 HA ASN A 40 -6.402 4.516 -1.057 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.331 2.368 -2.898 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.519 2.053 -1.649 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -8.595 3.329 -1.859 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -9.142 3.603 -3.517 1.00 0.00 H new ATOM 491 N SER A 41 -5.385 2.936 0.609 1.00 0.00 N ATOM 492 CA SER A 41 -4.805 2.368 1.765 1.00 0.00 C ATOM 493 C SER A 41 -4.658 0.852 1.605 1.00 0.00 C ATOM 494 O SER A 41 -5.147 0.270 0.633 1.00 0.00 O ATOM 495 CB SER A 41 -5.727 2.726 2.894 1.00 0.00 C ATOM 496 OG SER A 41 -7.077 2.667 2.427 1.00 0.00 O ATOM 0 H SER A 41 -6.405 2.922 0.621 1.00 0.00 H new ATOM 0 HA SER A 41 -3.799 2.746 1.950 1.00 0.00 H new ATOM 0 HB2 SER A 41 -5.586 2.038 3.728 1.00 0.00 H new ATOM 0 HB3 SER A 41 -5.500 3.726 3.264 1.00 0.00 H new ATOM 0 HG SER A 41 -7.687 2.898 3.159 1.00 0.00 H new ATOM 502 N CYS A 42 -3.986 0.221 2.541 1.00 0.00 N ATOM 503 CA CYS A 42 -3.761 -1.202 2.480 1.00 0.00 C ATOM 504 C CYS A 42 -4.508 -1.954 3.540 1.00 0.00 C ATOM 505 O CYS A 42 -4.228 -3.132 3.785 1.00 0.00 O ATOM 506 CB CYS A 42 -2.284 -1.535 2.525 1.00 0.00 C ATOM 507 SG CYS A 42 -1.423 -1.104 1.020 1.00 0.00 S ATOM 0 H CYS A 42 -3.583 0.677 3.360 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.157 -1.529 1.519 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.825 -1.010 3.363 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.164 -2.602 2.713 1.00 0.00 H new ATOM 0 HG CYS A 42 -1.281 -2.165 0.282 1.00 0.00 H new ATOM 512 N ALA A 43 -5.461 -1.309 4.162 1.00 0.00 N ATOM 513 CA ALA A 43 -6.298 -1.990 5.108 1.00 0.00 C ATOM 514 C ALA A 43 -7.176 -2.966 4.334 1.00 0.00 C ATOM 515 O ALA A 43 -8.035 -2.558 3.548 1.00 0.00 O ATOM 516 CB ALA A 43 -7.132 -1.003 5.911 1.00 0.00 C ATOM 0 H ALA A 43 -5.674 -0.320 4.030 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.688 -2.534 5.829 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -7.757 -1.547 6.620 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -6.472 -0.326 6.454 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.766 -0.428 5.236 1.00 0.00 H new ATOM 522 N GLY A 44 -6.935 -4.233 4.533 1.00 0.00 N ATOM 523 CA GLY A 44 -7.617 -5.245 3.780 1.00 0.00 C ATOM 524 C GLY A 44 -6.702 -5.946 2.779 1.00 0.00 C ATOM 525 O GLY A 44 -7.036 -7.024 2.275 1.00 0.00 O ATOM 0 H GLY A 44 -6.266 -4.589 5.216 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.034 -5.983 4.465 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.455 -4.795 3.248 1.00 0.00 H new ATOM 529 N CYS A 45 -5.545 -5.356 2.498 1.00 0.00 N ATOM 530 CA CYS A 45 -4.571 -5.999 1.630 1.00 0.00 C ATOM 531 C CYS A 45 -3.866 -7.078 2.417 1.00 0.00 C ATOM 532 O CYS A 45 -3.720 -6.972 3.636 1.00 0.00 O ATOM 533 CB CYS A 45 -3.504 -5.021 1.131 1.00 0.00 C ATOM 534 SG CYS A 45 -4.086 -3.648 0.134 1.00 0.00 S ATOM 0 H CYS A 45 -5.263 -4.443 2.855 1.00 0.00 H new ATOM 0 HA CYS A 45 -5.108 -6.397 0.769 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -2.979 -4.617 1.997 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.773 -5.581 0.548 1.00 0.00 H new ATOM 0 HG CYS A 45 -3.236 -2.667 0.209 1.00 0.00 H new ATOM 539 N HIS A 46 -3.400 -8.086 1.733 1.00 0.00 N ATOM 540 CA HIS A 46 -2.680 -9.178 2.380 1.00 0.00 C ATOM 541 C HIS A 46 -1.181 -8.931 2.322 1.00 0.00 C ATOM 542 O HIS A 46 -0.377 -9.847 2.506 1.00 0.00 O ATOM 543 CB HIS A 46 -3.035 -10.535 1.745 1.00 0.00 C ATOM 544 CG HIS A 46 -4.433 -11.017 2.040 1.00 0.00 C ATOM 545 ND1 HIS A 46 -4.710 -12.286 2.481 1.00 0.00 N ATOM 546 CD2 HIS A 46 -5.635 -10.401 1.926 1.00 0.00 C ATOM 547 CE1 HIS A 46 -6.011 -12.430 2.619 1.00 0.00 C ATOM 548 NE2 HIS A 46 -6.594 -11.302 2.289 1.00 0.00 N ATOM 0 H HIS A 46 -3.500 -8.185 0.723 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.986 -9.212 3.425 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -2.911 -10.460 0.665 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -2.325 -11.283 2.096 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -5.803 -9.383 1.606 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.514 -13.327 2.949 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -7.599 -11.127 2.302 1.00 0.00 H new ATOM 557 N CYS A 47 -0.819 -7.677 2.095 1.00 0.00 N ATOM 558 CA CYS A 47 0.560 -7.269 2.017 1.00 0.00 C ATOM 559 C CYS A 47 1.255 -7.376 3.357 1.00 0.00 C ATOM 560 O CYS A 47 0.758 -6.897 4.383 1.00 0.00 O ATOM 561 CB CYS A 47 0.707 -5.862 1.416 1.00 0.00 C ATOM 562 SG CYS A 47 -0.341 -4.579 2.147 1.00 0.00 S ATOM 0 H CYS A 47 -1.484 -6.916 1.960 1.00 0.00 H new ATOM 0 HA CYS A 47 1.057 -7.963 1.339 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.748 -5.553 1.513 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.489 -5.918 0.349 1.00 0.00 H new ATOM 0 HG CYS A 47 0.099 -3.407 1.796 1.00 0.00 H new ATOM 567 N VAL A 48 2.397 -7.997 3.334 1.00 0.00 N ATOM 568 CA VAL A 48 3.185 -8.252 4.521 1.00 0.00 C ATOM 569 C VAL A 48 4.400 -7.361 4.453 1.00 0.00 C ATOM 570 O VAL A 48 5.197 -7.479 3.523 1.00 0.00 O ATOM 571 CB VAL A 48 3.657 -9.732 4.588 1.00 0.00 C ATOM 572 CG1 VAL A 48 4.358 -10.028 5.911 1.00 0.00 C ATOM 573 CG2 VAL A 48 2.501 -10.697 4.365 1.00 0.00 C ATOM 0 H VAL A 48 2.822 -8.351 2.477 1.00 0.00 H new ATOM 0 HA VAL A 48 2.578 -8.053 5.404 1.00 0.00 H new ATOM 0 HB VAL A 48 4.376 -9.880 3.782 1.00 0.00 H new ATOM 0 HG11 VAL A 48 4.677 -11.070 5.929 1.00 0.00 H new ATOM 0 HG12 VAL A 48 5.229 -9.380 6.014 1.00 0.00 H new ATOM 0 HG13 VAL A 48 3.670 -9.845 6.736 1.00 0.00 H new ATOM 0 HG21 VAL A 48 2.867 -11.722 4.419 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.744 -10.542 5.134 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.063 -10.519 3.383 1.00 0.00 H new ATOM 583 N GLY A 49 4.556 -6.499 5.412 1.00 0.00 N ATOM 584 CA GLY A 49 5.621 -5.533 5.350 1.00 0.00 C ATOM 585 C GLY A 49 5.135 -4.318 4.618 1.00 0.00 C ATOM 586 O GLY A 49 5.821 -3.757 3.752 1.00 0.00 O ATOM 0 H GLY A 49 3.967 -6.441 6.242 1.00 0.00 H new ATOM 0 HA2 GLY A 49 5.944 -5.263 6.356 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.486 -5.958 4.841 1.00 0.00 H new ATOM 590 N CYS A 50 3.930 -3.928 4.946 1.00 0.00 N ATOM 591 CA CYS A 50 3.275 -2.829 4.326 1.00 0.00 C ATOM 592 C CYS A 50 3.563 -1.552 5.047 1.00 0.00 C ATOM 593 O CYS A 50 3.275 -1.419 6.234 1.00 0.00 O ATOM 594 CB CYS A 50 1.765 -3.044 4.311 1.00 0.00 C ATOM 595 SG CYS A 50 0.821 -1.545 3.950 1.00 0.00 S ATOM 0 H CYS A 50 3.373 -4.383 5.669 1.00 0.00 H new ATOM 0 HA CYS A 50 3.653 -2.762 3.306 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.522 -3.803 3.568 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.453 -3.435 5.279 1.00 0.00 H new ATOM 0 HG CYS A 50 0.275 -1.648 2.775 1.00 0.00 H new ATOM 600 N LYS A 51 4.148 -0.635 4.358 1.00 0.00 N ATOM 601 CA LYS A 51 4.298 0.678 4.881 1.00 0.00 C ATOM 602 C LYS A 51 3.535 1.575 3.953 1.00 0.00 C ATOM 603 O LYS A 51 4.018 1.919 2.887 1.00 0.00 O ATOM 604 CB LYS A 51 5.781 1.081 4.909 1.00 0.00 C ATOM 605 CG LYS A 51 6.678 0.152 5.724 1.00 0.00 C ATOM 606 CD LYS A 51 6.292 0.109 7.204 1.00 0.00 C ATOM 607 CE LYS A 51 6.436 1.471 7.880 1.00 0.00 C ATOM 608 NZ LYS A 51 6.086 1.420 9.315 1.00 0.00 N ATOM 0 H LYS A 51 4.533 -0.772 3.424 1.00 0.00 H new ATOM 0 HA LYS A 51 3.928 0.745 5.904 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.153 1.118 3.885 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.862 2.090 5.314 1.00 0.00 H new ATOM 0 HG2 LYS A 51 6.624 -0.855 5.309 1.00 0.00 H new ATOM 0 HG3 LYS A 51 7.713 0.480 5.632 1.00 0.00 H new ATOM 0 HD2 LYS A 51 5.262 -0.234 7.299 1.00 0.00 H new ATOM 0 HD3 LYS A 51 6.919 -0.618 7.720 1.00 0.00 H new ATOM 0 HE2 LYS A 51 7.462 1.823 7.770 1.00 0.00 H new ATOM 0 HE3 LYS A 51 5.795 2.195 7.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 6.198 2.365 9.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 5.099 1.109 9.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 6.714 0.749 9.802 1.00 0.00 H new ATOM 622 N ASN A 52 2.309 1.832 4.286 1.00 0.00 N ATOM 623 CA ASN A 52 1.497 2.713 3.491 1.00 0.00 C ATOM 624 C ASN A 52 1.223 3.993 4.277 1.00 0.00 C ATOM 625 O ASN A 52 0.589 3.941 5.341 1.00 0.00 O ATOM 626 CB ASN A 52 0.170 2.041 3.107 1.00 0.00 C ATOM 627 CG ASN A 52 -0.584 2.788 2.008 1.00 0.00 C ATOM 628 OD1 ASN A 52 -0.415 3.978 1.808 1.00 0.00 O ATOM 629 ND2 ASN A 52 -1.434 2.097 1.307 1.00 0.00 N ATOM 0 H ASN A 52 1.842 1.445 5.106 1.00 0.00 H new ATOM 0 HA ASN A 52 2.034 2.951 2.573 1.00 0.00 H new ATOM 0 HB2 ASN A 52 0.368 1.022 2.775 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -0.464 1.971 3.991 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.976 2.550 0.572 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -1.558 1.102 1.493 1.00 0.00 H new ATOM 636 N PRO A 53 1.704 5.146 3.800 1.00 0.00 N ATOM 637 CA PRO A 53 1.439 6.441 4.444 1.00 0.00 C ATOM 638 C PRO A 53 0.002 6.955 4.172 1.00 0.00 C ATOM 639 O PRO A 53 -0.399 8.014 4.656 1.00 0.00 O ATOM 640 CB PRO A 53 2.475 7.366 3.811 1.00 0.00 C ATOM 641 CG PRO A 53 2.755 6.768 2.478 1.00 0.00 C ATOM 642 CD PRO A 53 2.594 5.282 2.635 1.00 0.00 C ATOM 0 HA PRO A 53 1.511 6.381 5.530 1.00 0.00 H new ATOM 0 HB2 PRO A 53 2.092 8.382 3.716 1.00 0.00 H new ATOM 0 HB3 PRO A 53 3.379 7.421 4.418 1.00 0.00 H new ATOM 0 HG2 PRO A 53 2.067 7.156 1.727 1.00 0.00 H new ATOM 0 HG3 PRO A 53 3.763 7.016 2.145 1.00 0.00 H new ATOM 0 HD2 PRO A 53 2.158 4.831 1.744 1.00 0.00 H new ATOM 0 HD3 PRO A 53 3.553 4.792 2.804 1.00 0.00 H new ATOM 650 N HIS A 54 -0.743 6.205 3.385 1.00 0.00 N ATOM 651 CA HIS A 54 -2.137 6.497 3.092 1.00 0.00 C ATOM 652 C HIS A 54 -2.992 5.593 3.950 1.00 0.00 C ATOM 653 O HIS A 54 -2.587 4.463 4.253 1.00 0.00 O ATOM 654 CB HIS A 54 -2.472 6.283 1.596 1.00 0.00 C ATOM 655 CG HIS A 54 -1.814 7.256 0.660 1.00 0.00 C ATOM 656 ND1 HIS A 54 -2.429 8.396 0.201 1.00 0.00 N ATOM 657 CD2 HIS A 54 -0.586 7.241 0.082 1.00 0.00 C ATOM 658 CE1 HIS A 54 -1.616 9.037 -0.614 1.00 0.00 C ATOM 659 NE2 HIS A 54 -0.495 8.359 -0.704 1.00 0.00 N ATOM 0 H HIS A 54 -0.395 5.364 2.924 1.00 0.00 H new ATOM 0 HA HIS A 54 -2.335 7.546 3.313 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -2.178 5.272 1.313 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -3.552 6.349 1.467 1.00 0.00 H new ATOM 0 HD2 HIS A 54 0.177 6.488 0.217 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -1.835 9.964 -1.123 1.00 0.00 H new ATOM 0 HE2 HIS A 54 0.313 8.622 -1.268 1.00 0.00 H new