USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=16 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 -37:sc= 1.42 USER MOD Set 1.2: A 16 CYS SG : rot 150:sc= 0.174 USER MOD Set 1.3: A 28 CYS SG : rot -103:sc= -0.226 USER MOD Set 1.4: A 33 CYS SG : rot 138:sc= 0.255 USER MOD Set 1.5: A 35 CYS SG : rot 121:sc= 0.472 USER MOD Set 1.6: A 42 CYS SG : rot -104:sc= 1.99 USER MOD Set 1.7: A 45 CYS SG : rot 172:sc= -0.383 USER MOD Set 1.8: A 47 CYS SG : rot -162:sc= -0.593 USER MOD Set 1.9: A 50 CYS SG : rot 122:sc= -0.286 USER MOD Set 1.10: A 52 ASN : amide:sc= 1.34 K(o=4.1,f=-6.6!) USER MOD Set 1.11: A 54 HIS : no HD1:sc= -0.0385 X(o=4.1,f=3.8) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 32:sc= 0.46 USER MOD Single : A 27 THR OG1 : rot 136:sc= 0.815 USER MOD Single : A 30 ASN : amide:sc= 1.37 K(o=1.4,f=-7!) 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 90:sc= 0.19 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= -0.429 X(o=-0.43,f=-0.00076) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 64 N PRO A 12 -8.088 -0.776 -5.160 1.00 0.00 N ATOM 65 CA PRO A 12 -6.817 -1.494 -5.255 1.00 0.00 C ATOM 66 C PRO A 12 -6.317 -2.087 -3.948 1.00 0.00 C ATOM 67 O PRO A 12 -6.294 -1.439 -2.892 1.00 0.00 O ATOM 68 CB PRO A 12 -5.812 -0.463 -5.760 1.00 0.00 C ATOM 69 CG PRO A 12 -6.560 0.825 -5.907 1.00 0.00 C ATOM 70 CD PRO A 12 -8.026 0.497 -5.893 1.00 0.00 C ATOM 0 HA PRO A 12 -6.949 -2.353 -5.912 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.984 -0.353 -5.059 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.384 -0.774 -6.713 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.312 1.508 -5.095 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.287 1.323 -6.837 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.606 1.275 -5.396 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.424 0.398 -6.903 1.00 0.00 H new ATOM 78 N LYS A 13 -5.923 -3.320 -4.056 1.00 0.00 N ATOM 79 CA LYS A 13 -5.391 -4.118 -2.980 1.00 0.00 C ATOM 80 C LYS A 13 -4.164 -4.820 -3.511 1.00 0.00 C ATOM 81 O LYS A 13 -4.056 -5.034 -4.726 1.00 0.00 O ATOM 82 CB LYS A 13 -6.433 -5.122 -2.466 1.00 0.00 C ATOM 83 CG LYS A 13 -7.655 -4.453 -1.855 1.00 0.00 C ATOM 84 CD LYS A 13 -8.708 -5.450 -1.431 1.00 0.00 C ATOM 85 CE LYS A 13 -9.898 -4.734 -0.816 1.00 0.00 C ATOM 86 NZ LYS A 13 -10.951 -5.665 -0.407 1.00 0.00 N ATOM 0 H LYS A 13 -5.964 -3.827 -4.940 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.129 -3.489 -2.130 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.750 -5.761 -3.290 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.969 -5.768 -1.721 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.349 -3.863 -0.991 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.085 -3.760 -2.578 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.032 -6.034 -2.292 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.285 -6.151 -0.711 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.567 -4.159 0.049 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.303 -4.022 -1.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.743 -5.133 0.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.286 -6.196 -1.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.573 -6.328 0.299 1.00 0.00 H new ATOM 100 N CYS A 14 -3.235 -5.142 -2.651 1.00 0.00 N ATOM 101 CA CYS A 14 -1.973 -5.679 -3.094 1.00 0.00 C ATOM 102 C CYS A 14 -1.521 -6.841 -2.219 1.00 0.00 C ATOM 103 O CYS A 14 -2.099 -7.096 -1.148 1.00 0.00 O ATOM 104 CB CYS A 14 -0.930 -4.572 -3.055 1.00 0.00 C ATOM 105 SG CYS A 14 -0.681 -3.896 -1.410 1.00 0.00 S ATOM 0 H CYS A 14 -3.327 -5.043 -1.640 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.092 -6.057 -4.110 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.017 -4.960 -3.429 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.234 -3.771 -3.728 1.00 0.00 H new ATOM 0 HG CYS A 14 -1.820 -3.844 -0.785 1.00 0.00 H new ATOM 110 N ARG A 15 -0.479 -7.512 -2.669 1.00 0.00 N ATOM 111 CA ARG A 15 0.109 -8.658 -1.983 1.00 0.00 C ATOM 112 C ARG A 15 1.610 -8.428 -1.817 1.00 0.00 C ATOM 113 O ARG A 15 2.397 -9.380 -1.730 1.00 0.00 O ATOM 114 CB ARG A 15 -0.137 -9.927 -2.806 1.00 0.00 C ATOM 115 CG ARG A 15 -1.600 -10.278 -2.959 1.00 0.00 C ATOM 116 CD ARG A 15 -1.797 -11.416 -3.932 1.00 0.00 C ATOM 117 NE ARG A 15 -3.214 -11.756 -4.094 1.00 0.00 N ATOM 118 CZ ARG A 15 -3.687 -12.708 -4.904 1.00 0.00 C ATOM 119 NH1 ARG A 15 -2.860 -13.375 -5.706 1.00 0.00 N ATOM 120 NH2 ARG A 15 -4.987 -12.973 -4.935 1.00 0.00 N ATOM 0 H ARG A 15 -0.004 -7.275 -3.540 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.349 -8.776 -1.001 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.302 -9.799 -3.795 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.380 -10.762 -2.333 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.013 -10.552 -1.988 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.151 -9.403 -3.304 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.376 -11.144 -4.900 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.251 -12.292 -3.582 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.891 -11.225 -3.546 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.863 -13.160 -5.703 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.223 -14.101 -6.323 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.629 -12.449 -4.339 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.345 -13.700 -5.554 1.00 0.00 H new ATOM 134 N CYS A 16 1.984 -7.147 -1.755 1.00 0.00 N ATOM 135 CA CYS A 16 3.384 -6.717 -1.601 1.00 0.00 C ATOM 136 C CYS A 16 3.988 -7.330 -0.343 1.00 0.00 C ATOM 137 O CYS A 16 3.647 -6.942 0.752 1.00 0.00 O ATOM 138 CB CYS A 16 3.466 -5.190 -1.481 1.00 0.00 C ATOM 139 SG CYS A 16 2.754 -4.261 -2.850 1.00 0.00 S ATOM 0 H CYS A 16 1.323 -6.372 -1.810 1.00 0.00 H new ATOM 0 HA CYS A 16 3.936 -7.049 -2.481 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.964 -4.889 -0.561 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.514 -4.907 -1.380 1.00 0.00 H new ATOM 0 HG CYS A 16 2.308 -3.120 -2.415 1.00 0.00 H new ATOM 144 N GLY A 17 4.844 -8.285 -0.501 1.00 0.00 N ATOM 145 CA GLY A 17 5.405 -8.948 0.638 1.00 0.00 C ATOM 146 C GLY A 17 5.382 -10.429 0.438 1.00 0.00 C ATOM 147 O GLY A 17 6.305 -11.134 0.845 1.00 0.00 O ATOM 0 H GLY A 17 5.172 -8.626 -1.405 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.430 -8.611 0.796 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.842 -8.686 1.534 1.00 0.00 H new ATOM 257 N THR A 26 9.986 0.613 1.945 1.00 0.00 N ATOM 258 CA THR A 26 9.184 1.448 1.095 1.00 0.00 C ATOM 259 C THR A 26 8.277 0.562 0.171 1.00 0.00 C ATOM 260 O THR A 26 7.831 1.003 -0.871 1.00 0.00 O ATOM 261 CB THR A 26 10.148 2.323 0.241 1.00 0.00 C ATOM 262 OG1 THR A 26 11.192 2.820 1.098 1.00 0.00 O ATOM 263 CG2 THR A 26 9.434 3.523 -0.365 1.00 0.00 C ATOM 0 HA THR A 26 8.530 2.085 1.690 1.00 0.00 H new ATOM 0 HB THR A 26 10.541 1.704 -0.566 1.00 0.00 H new ATOM 0 HG1 THR A 26 11.379 2.163 1.801 1.00 0.00 H new ATOM 0 HG21 THR A 26 10.141 4.108 -0.953 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.625 3.178 -1.008 1.00 0.00 H new ATOM 0 HG23 THR A 26 9.025 4.143 0.432 1.00 0.00 H new ATOM 271 N THR A 27 7.983 -0.656 0.621 1.00 0.00 N ATOM 272 CA THR A 27 7.242 -1.676 -0.133 1.00 0.00 C ATOM 273 C THR A 27 5.904 -1.142 -0.684 1.00 0.00 C ATOM 274 O THR A 27 5.695 -1.052 -1.885 1.00 0.00 O ATOM 275 CB THR A 27 6.941 -2.826 0.818 1.00 0.00 C ATOM 276 OG1 THR A 27 8.017 -2.917 1.749 1.00 0.00 O ATOM 277 CG2 THR A 27 6.818 -4.140 0.063 1.00 0.00 C ATOM 0 H THR A 27 8.261 -0.974 1.549 1.00 0.00 H new ATOM 0 HA THR A 27 7.852 -1.986 -0.982 1.00 0.00 H new ATOM 0 HB THR A 27 5.995 -2.639 1.326 1.00 0.00 H new ATOM 0 HG1 THR A 27 7.658 -3.049 2.651 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.603 -4.945 0.766 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.009 -4.067 -0.664 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.754 -4.351 -0.455 1.00 0.00 H new ATOM 285 N CYS A 28 5.015 -0.811 0.209 1.00 0.00 N ATOM 286 CA CYS A 28 3.733 -0.247 -0.147 1.00 0.00 C ATOM 287 C CYS A 28 3.784 1.273 -0.256 1.00 0.00 C ATOM 288 O CYS A 28 2.809 1.917 -0.609 1.00 0.00 O ATOM 289 CB CYS A 28 2.629 -0.764 0.772 1.00 0.00 C ATOM 290 SG CYS A 28 2.263 -2.527 0.503 1.00 0.00 S ATOM 0 H CYS A 28 5.155 -0.924 1.213 1.00 0.00 H new ATOM 0 HA CYS A 28 3.478 -0.593 -1.149 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.925 -0.612 1.810 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.723 -0.180 0.610 1.00 0.00 H new ATOM 0 HG CYS A 28 1.162 -2.643 -0.178 1.00 0.00 H new ATOM 295 N ARG A 29 4.936 1.821 0.074 1.00 0.00 N ATOM 296 CA ARG A 29 5.151 3.260 0.121 1.00 0.00 C ATOM 297 C ARG A 29 5.665 3.802 -1.231 1.00 0.00 C ATOM 298 O ARG A 29 5.876 5.004 -1.396 1.00 0.00 O ATOM 299 CB ARG A 29 6.151 3.585 1.257 1.00 0.00 C ATOM 300 CG ARG A 29 6.410 5.063 1.508 1.00 0.00 C ATOM 301 CD ARG A 29 7.420 5.287 2.618 1.00 0.00 C ATOM 302 NE ARG A 29 7.708 6.715 2.800 1.00 0.00 N ATOM 303 CZ ARG A 29 8.840 7.331 2.405 1.00 0.00 C ATOM 304 NH1 ARG A 29 9.805 6.639 1.811 1.00 0.00 N ATOM 305 NH2 ARG A 29 9.003 8.636 2.603 1.00 0.00 N ATOM 0 H ARG A 29 5.762 1.276 0.321 1.00 0.00 H new ATOM 0 HA ARG A 29 4.198 3.750 0.320 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.781 3.138 2.180 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.101 3.103 1.028 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.772 5.528 0.591 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.473 5.556 1.767 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.038 4.870 3.550 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.342 4.755 2.385 1.00 0.00 H new ATOM 0 HE ARG A 29 6.998 7.284 3.260 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.691 5.638 1.652 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.660 7.109 1.513 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.268 9.179 3.057 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.863 9.094 2.301 1.00 0.00 H new ATOM 319 N ASN A 30 5.855 2.945 -2.188 1.00 0.00 N ATOM 320 CA ASN A 30 6.374 3.408 -3.465 1.00 0.00 C ATOM 321 C ASN A 30 5.324 3.265 -4.548 1.00 0.00 C ATOM 322 O ASN A 30 4.351 2.515 -4.390 1.00 0.00 O ATOM 323 CB ASN A 30 7.691 2.711 -3.862 1.00 0.00 C ATOM 324 CG ASN A 30 7.519 1.295 -4.350 1.00 0.00 C ATOM 325 OD1 ASN A 30 7.363 1.066 -5.523 1.00 0.00 O ATOM 326 ND2 ASN A 30 7.551 0.352 -3.464 1.00 0.00 N ATOM 0 H ASN A 30 5.668 1.944 -2.126 1.00 0.00 H new ATOM 0 HA ASN A 30 6.613 4.465 -3.350 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.177 3.296 -4.643 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.361 2.708 -3.002 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.442 -0.621 -3.751 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.685 0.582 -2.479 1.00 0.00 H new ATOM 333 N SER A 31 5.532 3.958 -5.647 1.00 0.00 N ATOM 334 CA SER A 31 4.578 4.046 -6.739 1.00 0.00 C ATOM 335 C SER A 31 4.361 2.721 -7.507 1.00 0.00 C ATOM 336 O SER A 31 3.490 2.649 -8.372 1.00 0.00 O ATOM 337 CB SER A 31 5.017 5.157 -7.676 1.00 0.00 C ATOM 338 OG SER A 31 5.259 6.349 -6.932 1.00 0.00 O ATOM 0 H SER A 31 6.387 4.489 -5.813 1.00 0.00 H new ATOM 0 HA SER A 31 3.605 4.270 -6.302 1.00 0.00 H new ATOM 0 HB2 SER A 31 5.920 4.860 -8.209 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.248 5.336 -8.428 1.00 0.00 H new ATOM 0 HG SER A 31 5.543 7.062 -7.541 1.00 0.00 H new ATOM 344 N ARG A 32 5.120 1.673 -7.184 1.00 0.00 N ATOM 345 CA ARG A 32 4.921 0.374 -7.832 1.00 0.00 C ATOM 346 C ARG A 32 3.845 -0.411 -7.079 1.00 0.00 C ATOM 347 O ARG A 32 3.465 -1.516 -7.469 1.00 0.00 O ATOM 348 CB ARG A 32 6.231 -0.430 -7.920 1.00 0.00 C ATOM 349 CG ARG A 32 7.353 0.312 -8.636 1.00 0.00 C ATOM 350 CD ARG A 32 8.646 -0.490 -8.660 1.00 0.00 C ATOM 351 NE ARG A 32 9.755 0.303 -9.222 1.00 0.00 N ATOM 352 CZ ARG A 32 10.966 -0.171 -9.580 1.00 0.00 C ATOM 353 NH1 ARG A 32 11.245 -1.470 -9.489 1.00 0.00 N ATOM 354 NH2 ARG A 32 11.894 0.665 -10.036 1.00 0.00 N ATOM 0 H ARG A 32 5.867 1.695 -6.489 1.00 0.00 H new ATOM 0 HA ARG A 32 4.590 0.548 -8.856 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.560 -0.685 -6.913 1.00 0.00 H new ATOM 0 HB3 ARG A 32 6.038 -1.369 -8.439 1.00 0.00 H new ATOM 0 HG2 ARG A 32 7.046 0.534 -9.658 1.00 0.00 H new ATOM 0 HG3 ARG A 32 7.529 1.267 -8.141 1.00 0.00 H new ATOM 0 HD2 ARG A 32 8.899 -0.808 -7.648 1.00 0.00 H new ATOM 0 HD3 ARG A 32 8.505 -1.394 -9.252 1.00 0.00 H new ATOM 0 HE ARG A 32 9.591 1.301 -9.352 1.00 0.00 H new ATOM 0 HH11 ARG A 32 10.539 -2.120 -9.145 1.00 0.00 H new ATOM 0 HH12 ARG A 32 12.165 -1.814 -9.763 1.00 0.00 H new ATOM 0 HH21 ARG A 32 11.689 1.661 -10.114 1.00 0.00 H new ATOM 0 HH22 ARG A 32 12.811 0.310 -10.308 1.00 0.00 H new ATOM 368 N CYS A 33 3.368 0.165 -5.988 1.00 0.00 N ATOM 369 CA CYS A 33 2.274 -0.400 -5.244 1.00 0.00 C ATOM 370 C CYS A 33 0.986 0.260 -5.731 1.00 0.00 C ATOM 371 O CYS A 33 0.909 1.499 -5.803 1.00 0.00 O ATOM 372 CB CYS A 33 2.460 -0.172 -3.737 1.00 0.00 C ATOM 373 SG CYS A 33 1.146 -0.871 -2.699 1.00 0.00 S ATOM 0 H CYS A 33 3.733 1.035 -5.601 1.00 0.00 H new ATOM 0 HA CYS A 33 2.232 -1.477 -5.405 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.414 -0.604 -3.433 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.521 0.900 -3.550 1.00 0.00 H new ATOM 0 HG CYS A 33 1.672 -1.426 -1.648 1.00 0.00 H new ATOM 378 N PRO A 34 -0.031 -0.534 -6.117 1.00 0.00 N ATOM 379 CA PRO A 34 -1.291 0.001 -6.659 1.00 0.00 C ATOM 380 C PRO A 34 -2.031 0.889 -5.658 1.00 0.00 C ATOM 381 O PRO A 34 -2.623 1.892 -6.027 1.00 0.00 O ATOM 382 CB PRO A 34 -2.119 -1.253 -6.987 1.00 0.00 C ATOM 383 CG PRO A 34 -1.486 -2.357 -6.210 1.00 0.00 C ATOM 384 CD PRO A 34 -0.029 -2.010 -6.096 1.00 0.00 C ATOM 0 HA PRO A 34 -1.113 0.640 -7.524 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.163 -1.120 -6.703 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -2.104 -1.466 -8.056 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.942 -2.450 -5.224 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -1.620 -3.314 -6.714 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.407 -2.399 -5.176 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.549 -2.424 -6.922 1.00 0.00 H new ATOM 392 N CYS A 35 -1.941 0.532 -4.393 1.00 0.00 N ATOM 393 CA CYS A 35 -2.633 1.250 -3.334 1.00 0.00 C ATOM 394 C CYS A 35 -2.121 2.668 -3.196 1.00 0.00 C ATOM 395 O CYS A 35 -2.885 3.625 -3.327 1.00 0.00 O ATOM 396 CB CYS A 35 -2.462 0.512 -2.031 1.00 0.00 C ATOM 397 SG CYS A 35 -3.123 -1.149 -2.072 1.00 0.00 S ATOM 0 H CYS A 35 -1.389 -0.261 -4.067 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.690 1.303 -3.594 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.402 0.468 -1.782 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.954 1.073 -1.236 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.176 -2.000 -1.808 1.00 0.00 H new ATOM 402 N TYR A 36 -0.828 2.781 -2.957 1.00 0.00 N ATOM 403 CA TYR A 36 -0.144 4.054 -2.776 1.00 0.00 C ATOM 404 C TYR A 36 -0.430 5.018 -3.921 1.00 0.00 C ATOM 405 O TYR A 36 -0.861 6.152 -3.692 1.00 0.00 O ATOM 406 CB TYR A 36 1.370 3.816 -2.658 1.00 0.00 C ATOM 407 CG TYR A 36 2.209 5.080 -2.556 1.00 0.00 C ATOM 408 CD1 TYR A 36 2.382 5.730 -1.348 1.00 0.00 C ATOM 409 CD2 TYR A 36 2.824 5.615 -3.680 1.00 0.00 C ATOM 410 CE1 TYR A 36 3.140 6.881 -1.260 1.00 0.00 C ATOM 411 CE2 TYR A 36 3.584 6.757 -3.605 1.00 0.00 C ATOM 412 CZ TYR A 36 3.739 7.389 -2.392 1.00 0.00 C ATOM 413 OH TYR A 36 4.498 8.536 -2.309 1.00 0.00 O ATOM 0 H TYR A 36 -0.208 1.975 -2.881 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.520 4.509 -1.859 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.559 3.200 -1.779 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.702 3.245 -3.525 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.917 5.331 -0.459 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.702 5.123 -4.634 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.262 7.380 -0.310 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.056 7.156 -4.491 1.00 0.00 H new ATOM 0 HH TYR A 36 4.851 8.760 -3.196 1.00 0.00 H new ATOM 423 N LYS A 37 -0.233 4.536 -5.135 1.00 0.00 N ATOM 424 CA LYS A 37 -0.354 5.353 -6.330 1.00 0.00 C ATOM 425 C LYS A 37 -1.808 5.848 -6.498 1.00 0.00 C ATOM 426 O LYS A 37 -2.045 7.004 -6.864 1.00 0.00 O ATOM 427 CB LYS A 37 0.109 4.533 -7.558 1.00 0.00 C ATOM 428 CG LYS A 37 0.826 5.336 -8.658 1.00 0.00 C ATOM 429 CD LYS A 37 -0.057 6.402 -9.286 1.00 0.00 C ATOM 430 CE LYS A 37 0.695 7.209 -10.331 1.00 0.00 C ATOM 431 NZ LYS A 37 -0.138 8.290 -10.895 1.00 0.00 N ATOM 0 H LYS A 37 0.016 3.564 -5.321 1.00 0.00 H new ATOM 0 HA LYS A 37 0.283 6.233 -6.239 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.777 3.743 -7.215 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.762 4.046 -7.997 1.00 0.00 H new ATOM 0 HG2 LYS A 37 1.713 5.809 -8.236 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.169 4.652 -9.435 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -0.926 5.931 -9.746 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -0.430 7.070 -8.509 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.592 7.637 -9.883 1.00 0.00 H new ATOM 0 HE3 LYS A 37 1.024 6.548 -11.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.411 8.817 -11.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -0.981 7.880 -11.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.431 8.935 -10.134 1.00 0.00 H new ATOM 445 N SER A 38 -2.764 4.998 -6.172 1.00 0.00 N ATOM 446 CA SER A 38 -4.170 5.343 -6.304 1.00 0.00 C ATOM 447 C SER A 38 -4.730 6.046 -5.043 1.00 0.00 C ATOM 448 O SER A 38 -5.942 6.267 -4.944 1.00 0.00 O ATOM 449 CB SER A 38 -4.972 4.091 -6.629 1.00 0.00 C ATOM 450 OG SER A 38 -4.484 3.479 -7.814 1.00 0.00 O ATOM 0 H SER A 38 -2.593 4.059 -5.812 1.00 0.00 H new ATOM 0 HA SER A 38 -4.263 6.059 -7.121 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.911 3.388 -5.798 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.024 4.348 -6.753 1.00 0.00 H new ATOM 0 HG SER A 38 -3.784 2.832 -7.584 1.00 0.00 H new ATOM 456 N TYR A 39 -3.837 6.397 -4.096 1.00 0.00 N ATOM 457 CA TYR A 39 -4.186 7.135 -2.858 1.00 0.00 C ATOM 458 C TYR A 39 -4.991 6.291 -1.867 1.00 0.00 C ATOM 459 O TYR A 39 -5.668 6.828 -0.973 1.00 0.00 O ATOM 460 CB TYR A 39 -4.910 8.467 -3.167 1.00 0.00 C ATOM 461 CG TYR A 39 -4.057 9.443 -3.937 1.00 0.00 C ATOM 462 CD1 TYR A 39 -3.164 10.267 -3.278 1.00 0.00 C ATOM 463 CD2 TYR A 39 -4.125 9.524 -5.320 1.00 0.00 C ATOM 464 CE1 TYR A 39 -2.366 11.145 -3.969 1.00 0.00 C ATOM 465 CE2 TYR A 39 -3.324 10.395 -6.023 1.00 0.00 C ATOM 466 CZ TYR A 39 -2.445 11.204 -5.342 1.00 0.00 C ATOM 467 OH TYR A 39 -1.624 12.066 -6.036 1.00 0.00 O ATOM 0 H TYR A 39 -2.844 6.176 -4.166 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.238 7.370 -2.374 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -5.815 8.257 -3.737 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -5.223 8.928 -2.230 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -3.093 10.219 -2.201 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -4.819 8.892 -5.855 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -1.679 11.787 -3.437 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -3.385 10.443 -7.100 1.00 0.00 H new ATOM 0 HH TYR A 39 -1.803 11.986 -6.996 1.00 0.00 H new ATOM 477 N ASN A 40 -4.852 4.998 -1.969 1.00 0.00 N ATOM 478 CA ASN A 40 -5.547 4.084 -1.085 1.00 0.00 C ATOM 479 C ASN A 40 -4.598 3.536 -0.051 1.00 0.00 C ATOM 480 O ASN A 40 -3.360 3.589 -0.218 1.00 0.00 O ATOM 481 CB ASN A 40 -6.227 2.923 -1.841 1.00 0.00 C ATOM 482 CG ASN A 40 -7.418 3.357 -2.678 1.00 0.00 C ATOM 483 OD1 ASN A 40 -8.538 3.426 -2.194 1.00 0.00 O ATOM 484 ND2 ASN A 40 -7.201 3.614 -3.933 1.00 0.00 N ATOM 0 H ASN A 40 -4.258 4.543 -2.662 1.00 0.00 H new ATOM 0 HA ASN A 40 -6.336 4.656 -0.597 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.493 2.444 -2.489 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.554 2.173 -1.120 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -7.976 3.881 -4.540 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -6.256 3.549 -4.311 1.00 0.00 H new ATOM 491 N SER A 41 -5.148 3.024 0.993 1.00 0.00 N ATOM 492 CA SER A 41 -4.387 2.470 2.060 1.00 0.00 C ATOM 493 C SER A 41 -4.371 0.963 1.939 1.00 0.00 C ATOM 494 O SER A 41 -5.137 0.382 1.152 1.00 0.00 O ATOM 495 CB SER A 41 -4.989 2.901 3.394 1.00 0.00 C ATOM 496 OG SER A 41 -6.350 2.528 3.515 1.00 0.00 O ATOM 0 H SER A 41 -6.157 2.977 1.133 1.00 0.00 H new ATOM 0 HA SER A 41 -3.360 2.833 2.010 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.418 2.455 4.209 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.900 3.982 3.498 1.00 0.00 H new ATOM 0 HG SER A 41 -6.694 2.822 4.384 1.00 0.00 H new ATOM 502 N CYS A 42 -3.538 0.318 2.704 1.00 0.00 N ATOM 503 CA CYS A 42 -3.482 -1.098 2.670 1.00 0.00 C ATOM 504 C CYS A 42 -4.330 -1.685 3.740 1.00 0.00 C ATOM 505 O CYS A 42 -3.855 -2.122 4.796 1.00 0.00 O ATOM 506 CB CYS A 42 -2.070 -1.643 2.659 1.00 0.00 C ATOM 507 SG CYS A 42 -1.207 -1.267 1.134 1.00 0.00 S ATOM 0 H CYS A 42 -2.891 0.760 3.357 1.00 0.00 H new ATOM 0 HA CYS A 42 -3.901 -1.414 1.715 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.516 -1.226 3.500 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.099 -2.723 2.801 1.00 0.00 H new ATOM 0 HG CYS A 42 -1.159 -2.331 0.389 1.00 0.00 H new ATOM 512 N ALA A 43 -5.593 -1.586 3.489 1.00 0.00 N ATOM 513 CA ALA A 43 -6.614 -2.133 4.312 1.00 0.00 C ATOM 514 C ALA A 43 -7.353 -3.155 3.485 1.00 0.00 C ATOM 515 O ALA A 43 -7.995 -2.803 2.483 1.00 0.00 O ATOM 516 CB ALA A 43 -7.560 -1.033 4.766 1.00 0.00 C ATOM 0 H ALA A 43 -5.955 -1.100 2.668 1.00 0.00 H new ATOM 0 HA ALA A 43 -6.191 -2.596 5.203 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -8.340 -1.461 5.396 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -7.004 -0.286 5.333 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -8.015 -0.562 3.895 1.00 0.00 H new ATOM 522 N GLY A 44 -7.195 -4.404 3.836 1.00 0.00 N ATOM 523 CA GLY A 44 -7.841 -5.458 3.092 1.00 0.00 C ATOM 524 C GLY A 44 -6.886 -6.089 2.105 1.00 0.00 C ATOM 525 O GLY A 44 -7.292 -6.827 1.205 1.00 0.00 O ATOM 0 H GLY A 44 -6.630 -4.717 4.625 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.213 -6.218 3.779 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.705 -5.057 2.562 1.00 0.00 H new ATOM 529 N CYS A 45 -5.616 -5.795 2.275 1.00 0.00 N ATOM 530 CA CYS A 45 -4.567 -6.305 1.418 1.00 0.00 C ATOM 531 C CYS A 45 -3.941 -7.524 2.050 1.00 0.00 C ATOM 532 O CYS A 45 -4.218 -7.850 3.191 1.00 0.00 O ATOM 533 CB CYS A 45 -3.469 -5.257 1.231 1.00 0.00 C ATOM 534 SG CYS A 45 -3.986 -3.732 0.447 1.00 0.00 S ATOM 0 H CYS A 45 -5.278 -5.188 3.021 1.00 0.00 H new ATOM 0 HA CYS A 45 -5.010 -6.554 0.454 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.048 -5.019 2.208 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.668 -5.697 0.637 1.00 0.00 H new ATOM 0 HG CYS A 45 -3.020 -2.864 0.508 1.00 0.00 H new ATOM 539 N HIS A 46 -3.116 -8.197 1.309 1.00 0.00 N ATOM 540 CA HIS A 46 -2.350 -9.310 1.829 1.00 0.00 C ATOM 541 C HIS A 46 -0.889 -9.003 1.673 1.00 0.00 C ATOM 542 O HIS A 46 -0.097 -9.827 1.237 1.00 0.00 O ATOM 543 CB HIS A 46 -2.732 -10.653 1.184 1.00 0.00 C ATOM 544 CG HIS A 46 -4.068 -11.172 1.629 1.00 0.00 C ATOM 545 ND1 HIS A 46 -4.241 -11.961 2.750 1.00 0.00 N ATOM 546 CD2 HIS A 46 -5.301 -11.000 1.111 1.00 0.00 C ATOM 547 CE1 HIS A 46 -5.512 -12.244 2.893 1.00 0.00 C ATOM 548 NE2 HIS A 46 -6.175 -11.673 1.917 1.00 0.00 N ATOM 0 H HIS A 46 -2.948 -7.997 0.323 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.585 -9.430 2.887 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -2.739 -10.538 0.100 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -1.967 -11.392 1.421 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -5.551 -10.436 0.225 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -5.941 -12.845 3.681 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -7.185 -11.723 1.781 1.00 0.00 H new ATOM 557 N CYS A 47 -0.552 -7.788 2.016 1.00 0.00 N ATOM 558 CA CYS A 47 0.799 -7.317 1.940 1.00 0.00 C ATOM 559 C CYS A 47 1.502 -7.516 3.273 1.00 0.00 C ATOM 560 O CYS A 47 0.857 -7.530 4.322 1.00 0.00 O ATOM 561 CB CYS A 47 0.851 -5.843 1.475 1.00 0.00 C ATOM 562 SG CYS A 47 -0.185 -4.690 2.404 1.00 0.00 S ATOM 0 H CYS A 47 -1.216 -7.094 2.359 1.00 0.00 H new ATOM 0 HA CYS A 47 1.331 -7.904 1.191 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.884 -5.500 1.531 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.558 -5.802 0.426 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.358 -3.605 1.709 1.00 0.00 H new ATOM 567 N VAL A 48 2.802 -7.694 3.212 1.00 0.00 N ATOM 568 CA VAL A 48 3.645 -7.939 4.366 1.00 0.00 C ATOM 569 C VAL A 48 4.816 -6.963 4.301 1.00 0.00 C ATOM 570 O VAL A 48 5.465 -6.838 3.254 1.00 0.00 O ATOM 571 CB VAL A 48 4.192 -9.407 4.381 1.00 0.00 C ATOM 572 CG1 VAL A 48 5.052 -9.666 5.612 1.00 0.00 C ATOM 573 CG2 VAL A 48 3.054 -10.422 4.313 1.00 0.00 C ATOM 0 H VAL A 48 3.320 -7.672 2.333 1.00 0.00 H new ATOM 0 HA VAL A 48 3.059 -7.798 5.274 1.00 0.00 H new ATOM 0 HB VAL A 48 4.815 -9.527 3.495 1.00 0.00 H new ATOM 0 HG11 VAL A 48 5.416 -10.693 5.592 1.00 0.00 H new ATOM 0 HG12 VAL A 48 5.900 -8.981 5.614 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.456 -9.509 6.511 1.00 0.00 H new ATOM 0 HG21 VAL A 48 3.465 -11.431 4.325 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.395 -10.288 5.171 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.487 -10.272 3.394 1.00 0.00 H new ATOM 583 N GLY A 49 5.077 -6.279 5.393 1.00 0.00 N ATOM 584 CA GLY A 49 6.107 -5.264 5.413 1.00 0.00 C ATOM 585 C GLY A 49 5.573 -4.015 4.776 1.00 0.00 C ATOM 586 O GLY A 49 6.229 -3.372 3.941 1.00 0.00 O ATOM 0 H GLY A 49 4.590 -6.407 6.280 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.416 -5.061 6.438 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.990 -5.613 4.877 1.00 0.00 H new ATOM 590 N CYS A 50 4.372 -3.672 5.171 1.00 0.00 N ATOM 591 CA CYS A 50 3.656 -2.609 4.576 1.00 0.00 C ATOM 592 C CYS A 50 3.749 -1.335 5.355 1.00 0.00 C ATOM 593 O CYS A 50 3.206 -1.215 6.468 1.00 0.00 O ATOM 594 CB CYS A 50 2.192 -2.978 4.419 1.00 0.00 C ATOM 595 SG CYS A 50 1.160 -1.583 3.943 1.00 0.00 S ATOM 0 H CYS A 50 3.871 -4.140 5.927 1.00 0.00 H new ATOM 0 HA CYS A 50 4.116 -2.442 3.602 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.100 -3.763 3.669 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.825 -3.390 5.359 1.00 0.00 H new ATOM 0 HG CYS A 50 0.553 -1.854 2.826 1.00 0.00 H new ATOM 600 N LYS A 51 4.435 -0.406 4.806 1.00 0.00 N ATOM 601 CA LYS A 51 4.392 0.917 5.301 1.00 0.00 C ATOM 602 C LYS A 51 3.739 1.741 4.231 1.00 0.00 C ATOM 603 O LYS A 51 4.368 2.081 3.242 1.00 0.00 O ATOM 604 CB LYS A 51 5.788 1.459 5.626 1.00 0.00 C ATOM 605 CG LYS A 51 6.533 0.671 6.694 1.00 0.00 C ATOM 606 CD LYS A 51 7.863 1.325 7.060 1.00 0.00 C ATOM 607 CE LYS A 51 7.659 2.700 7.705 1.00 0.00 C ATOM 608 NZ LYS A 51 8.936 3.313 8.118 1.00 0.00 N ATOM 0 H LYS A 51 5.044 -0.541 3.999 1.00 0.00 H new ATOM 0 HA LYS A 51 3.835 0.953 6.237 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.384 1.465 4.713 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.696 2.495 5.953 1.00 0.00 H new ATOM 0 HG2 LYS A 51 5.911 0.590 7.585 1.00 0.00 H new ATOM 0 HG3 LYS A 51 6.713 -0.343 6.337 1.00 0.00 H new ATOM 0 HD2 LYS A 51 8.410 0.678 7.746 1.00 0.00 H new ATOM 0 HD3 LYS A 51 8.476 1.430 6.165 1.00 0.00 H new ATOM 0 HE2 LYS A 51 7.152 3.359 7.000 1.00 0.00 H new ATOM 0 HE3 LYS A 51 7.008 2.600 8.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 8.752 4.241 8.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 9.409 2.697 8.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 9.549 3.433 7.286 1.00 0.00 H new ATOM 622 N ASN A 52 2.461 1.933 4.356 1.00 0.00 N ATOM 623 CA ASN A 52 1.729 2.760 3.417 1.00 0.00 C ATOM 624 C ASN A 52 1.395 4.075 4.103 1.00 0.00 C ATOM 625 O ASN A 52 0.653 4.084 5.077 1.00 0.00 O ATOM 626 CB ASN A 52 0.427 2.062 2.970 1.00 0.00 C ATOM 627 CG ASN A 52 -0.336 2.802 1.855 1.00 0.00 C ATOM 628 OD1 ASN A 52 -0.233 4.013 1.683 1.00 0.00 O ATOM 629 ND2 ASN A 52 -1.128 2.078 1.114 1.00 0.00 N ATOM 0 H ASN A 52 1.892 1.530 5.100 1.00 0.00 H new ATOM 0 HA ASN A 52 2.340 2.933 2.531 1.00 0.00 H new ATOM 0 HB2 ASN A 52 0.667 1.056 2.625 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -0.229 1.954 3.834 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.677 2.517 0.375 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -1.199 1.073 1.274 1.00 0.00 H new ATOM 636 N PRO A 53 1.949 5.201 3.620 1.00 0.00 N ATOM 637 CA PRO A 53 1.699 6.539 4.195 1.00 0.00 C ATOM 638 C PRO A 53 0.232 6.965 4.115 1.00 0.00 C ATOM 639 O PRO A 53 -0.181 7.936 4.759 1.00 0.00 O ATOM 640 CB PRO A 53 2.538 7.469 3.325 1.00 0.00 C ATOM 641 CG PRO A 53 3.557 6.595 2.710 1.00 0.00 C ATOM 642 CD PRO A 53 2.901 5.264 2.513 1.00 0.00 C ATOM 0 HA PRO A 53 1.950 6.557 5.256 1.00 0.00 H new ATOM 0 HB2 PRO A 53 1.927 7.959 2.566 1.00 0.00 H new ATOM 0 HB3 PRO A 53 3.000 8.257 3.920 1.00 0.00 H new ATOM 0 HG2 PRO A 53 3.899 7.005 1.760 1.00 0.00 H new ATOM 0 HG3 PRO A 53 4.433 6.506 3.353 1.00 0.00 H new ATOM 0 HD2 PRO A 53 2.401 5.199 1.546 1.00 0.00 H new ATOM 0 HD3 PRO A 53 3.623 4.448 2.554 1.00 0.00 H new ATOM 650 N HIS A 54 -0.544 6.261 3.328 1.00 0.00 N ATOM 651 CA HIS A 54 -1.940 6.559 3.196 1.00 0.00 C ATOM 652 C HIS A 54 -2.702 5.697 4.158 1.00 0.00 C ATOM 653 O HIS A 54 -2.409 4.505 4.315 1.00 0.00 O ATOM 654 CB HIS A 54 -2.470 6.303 1.773 1.00 0.00 C ATOM 655 CG HIS A 54 -1.756 7.037 0.689 1.00 0.00 C ATOM 656 ND1 HIS A 54 -2.095 8.298 0.264 1.00 0.00 N ATOM 657 CD2 HIS A 54 -0.716 6.665 -0.068 1.00 0.00 C ATOM 658 CE1 HIS A 54 -1.293 8.661 -0.706 1.00 0.00 C ATOM 659 NE2 HIS A 54 -0.447 7.692 -0.929 1.00 0.00 N ATOM 0 H HIS A 54 -0.224 5.472 2.767 1.00 0.00 H new ATOM 0 HA HIS A 54 -2.076 7.619 3.409 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -2.410 5.234 1.567 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -3.525 6.575 1.741 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -0.187 5.725 -0.009 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -1.326 9.603 -1.233 1.00 0.00 H new ATOM 0 HE2 HIS A 54 0.293 7.700 -1.631 1.00 0.00 H new