USER MOD reduce.3.24.130724 H: found=0, std=0, add=127, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 127 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 27 LYS NZ :NH3+ 163:sc= -3.74! (180deg=-3.87!) USER MOD Set 1.2: A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 38:sc= 0.839 USER MOD Single : A 33 HIS : no HD1:sc= -3.7 K(o=-3.7,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 110 N THR A 19 3.294 -1.604 0.587 1.00 0.00 N ATOM 111 CA THR A 19 1.964 -0.935 0.625 1.00 0.00 C ATOM 112 C THR A 19 0.964 -1.723 -0.219 1.00 0.00 C ATOM 113 O THR A 19 -0.154 -1.963 0.191 1.00 0.00 O ATOM 114 CB THR A 19 2.194 0.458 0.040 1.00 0.00 C ATOM 115 OG1 THR A 19 3.541 0.848 0.271 1.00 0.00 O ATOM 116 CG2 THR A 19 1.251 1.453 0.717 1.00 0.00 C ATOM 0 HA THR A 19 1.556 -0.879 1.634 1.00 0.00 H new ATOM 0 HB THR A 19 1.998 0.443 -1.032 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.128 0.070 0.174 1.00 0.00 H new ATOM 0 HG21 THR A 19 1.413 2.448 0.302 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.218 1.151 0.544 1.00 0.00 H new ATOM 0 HG23 THR A 19 1.449 1.471 1.789 1.00 0.00 H new ATOM 124 N LEU A 20 1.356 -2.148 -1.386 1.00 0.00 N ATOM 125 CA LEU A 20 0.419 -2.939 -2.226 1.00 0.00 C ATOM 126 C LEU A 20 -0.070 -4.137 -1.414 1.00 0.00 C ATOM 127 O LEU A 20 -1.255 -4.387 -1.306 1.00 0.00 O ATOM 128 CB LEU A 20 1.248 -3.390 -3.431 1.00 0.00 C ATOM 129 CG LEU A 20 1.333 -2.259 -4.469 1.00 0.00 C ATOM 130 CD1 LEU A 20 1.428 -0.896 -3.771 1.00 0.00 C ATOM 131 CD2 LEU A 20 2.577 -2.464 -5.335 1.00 0.00 C ATOM 0 H LEU A 20 2.277 -1.983 -1.792 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.458 -2.376 -2.545 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.250 -3.673 -3.107 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.797 -4.274 -3.882 1.00 0.00 H new ATOM 0 HG LEU A 20 0.435 -2.280 -5.087 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.487 -0.107 -4.520 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.545 -0.742 -3.151 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.320 -0.869 -3.145 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.642 -1.665 -6.073 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.466 -2.449 -4.704 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.511 -3.425 -5.846 1.00 0.00 H new ATOM 143 N GLU A 21 0.838 -4.864 -0.819 1.00 0.00 N ATOM 144 CA GLU A 21 0.437 -6.032 0.013 1.00 0.00 C ATOM 145 C GLU A 21 -0.286 -5.535 1.266 1.00 0.00 C ATOM 146 O GLU A 21 -1.117 -6.219 1.830 1.00 0.00 O ATOM 147 CB GLU A 21 1.749 -6.725 0.383 1.00 0.00 C ATOM 148 CG GLU A 21 1.450 -8.068 1.053 1.00 0.00 C ATOM 149 CD GLU A 21 2.758 -8.702 1.532 1.00 0.00 C ATOM 150 OE1 GLU A 21 3.674 -8.799 0.731 1.00 0.00 O ATOM 151 OE2 GLU A 21 2.822 -9.082 2.689 1.00 0.00 O ATOM 0 H GLU A 21 1.843 -4.697 -0.875 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.240 -6.710 -0.506 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.355 -6.880 -0.510 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.329 -6.093 1.056 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.774 -7.924 1.895 1.00 0.00 H new ATOM 0 HG3 GLU A 21 0.947 -8.733 0.351 1.00 0.00 H new ATOM 158 N LEU A 22 0.016 -4.338 1.696 1.00 0.00 N ATOM 159 CA LEU A 22 -0.664 -3.786 2.903 1.00 0.00 C ATOM 160 C LEU A 22 -2.173 -3.786 2.673 1.00 0.00 C ATOM 161 O LEU A 22 -2.949 -4.095 3.556 1.00 0.00 O ATOM 162 CB LEU A 22 -0.141 -2.353 3.039 1.00 0.00 C ATOM 163 CG LEU A 22 -0.603 -1.758 4.372 1.00 0.00 C ATOM 164 CD1 LEU A 22 -2.113 -1.523 4.333 1.00 0.00 C ATOM 165 CD2 LEU A 22 -0.267 -2.722 5.509 1.00 0.00 C ATOM 0 H LEU A 22 0.703 -3.720 1.264 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.467 -4.370 3.802 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.948 -2.347 2.985 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.505 -1.743 2.212 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.092 -0.810 4.539 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.440 -1.100 5.283 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.353 -0.831 3.525 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.624 -2.470 4.163 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.597 -2.296 6.457 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.774 -3.672 5.342 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.810 -2.886 5.540 1.00 0.00 H new ATOM 177 N LEU A 23 -2.592 -3.446 1.485 1.00 0.00 N ATOM 178 CA LEU A 23 -4.050 -3.433 1.188 1.00 0.00 C ATOM 179 C LEU A 23 -4.476 -4.785 0.613 1.00 0.00 C ATOM 180 O LEU A 23 -5.633 -5.151 0.659 1.00 0.00 O ATOM 181 CB LEU A 23 -4.246 -2.328 0.154 1.00 0.00 C ATOM 182 CG LEU A 23 -3.915 -0.972 0.784 1.00 0.00 C ATOM 183 CD1 LEU A 23 -4.076 0.132 -0.261 1.00 0.00 C ATOM 184 CD2 LEU A 23 -4.863 -0.710 1.955 1.00 0.00 C ATOM 0 H LEU A 23 -1.988 -3.177 0.709 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.649 -3.257 2.081 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.605 -2.506 -0.709 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.275 -2.332 -0.207 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.886 -0.981 1.144 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.840 1.096 0.189 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.399 -0.055 -1.095 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.104 0.143 -0.624 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.628 0.255 2.404 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.892 -0.702 1.595 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.745 -1.496 2.701 1.00 0.00 H new ATOM 196 N GLU A 24 -3.548 -5.536 0.081 1.00 0.00 N ATOM 197 CA GLU A 24 -3.910 -6.867 -0.481 1.00 0.00 C ATOM 198 C GLU A 24 -4.717 -7.641 0.560 1.00 0.00 C ATOM 199 O GLU A 24 -5.475 -8.535 0.239 1.00 0.00 O ATOM 200 CB GLU A 24 -2.581 -7.563 -0.771 1.00 0.00 C ATOM 201 CG GLU A 24 -2.037 -7.076 -2.116 1.00 0.00 C ATOM 202 CD GLU A 24 -2.768 -7.793 -3.253 1.00 0.00 C ATOM 203 OE1 GLU A 24 -3.620 -8.615 -2.956 1.00 0.00 O ATOM 204 OE2 GLU A 24 -2.465 -7.508 -4.400 1.00 0.00 O ATOM 0 H GLU A 24 -2.561 -5.286 0.012 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.517 -6.796 -1.383 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.865 -7.349 0.023 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.721 -8.644 -0.792 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.172 -5.998 -2.206 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.966 -7.270 -2.179 1.00 0.00 H new ATOM 211 N GLU A 25 -4.574 -7.283 1.808 1.00 0.00 N ATOM 212 CA GLU A 25 -5.353 -7.973 2.872 1.00 0.00 C ATOM 213 C GLU A 25 -6.742 -7.344 2.943 1.00 0.00 C ATOM 214 O GLU A 25 -7.710 -7.975 3.322 1.00 0.00 O ATOM 215 CB GLU A 25 -4.578 -7.729 4.168 1.00 0.00 C ATOM 216 CG GLU A 25 -4.655 -6.247 4.537 1.00 0.00 C ATOM 217 CD GLU A 25 -3.616 -5.936 5.615 1.00 0.00 C ATOM 218 OE1 GLU A 25 -3.136 -6.872 6.235 1.00 0.00 O ATOM 219 OE2 GLU A 25 -3.315 -4.769 5.804 1.00 0.00 O ATOM 0 H GLU A 25 -3.952 -6.544 2.135 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.477 -9.040 2.688 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -4.993 -8.337 4.972 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -3.538 -8.030 4.044 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -4.475 -5.632 3.655 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.654 -6.002 4.898 1.00 0.00 H new ATOM 226 N LEU A 26 -6.847 -6.100 2.558 1.00 0.00 N ATOM 227 CA LEU A 26 -8.169 -5.418 2.575 1.00 0.00 C ATOM 228 C LEU A 26 -8.953 -5.814 1.322 1.00 0.00 C ATOM 229 O LEU A 26 -10.160 -5.947 1.345 1.00 0.00 O ATOM 230 CB LEU A 26 -7.841 -3.925 2.557 1.00 0.00 C ATOM 231 CG LEU A 26 -7.248 -3.513 3.906 1.00 0.00 C ATOM 232 CD1 LEU A 26 -6.948 -2.013 3.892 1.00 0.00 C ATOM 233 CD2 LEU A 26 -8.248 -3.821 5.021 1.00 0.00 C ATOM 0 H LEU A 26 -6.069 -5.526 2.231 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.776 -5.685 3.440 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.134 -3.707 1.756 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.742 -3.347 2.353 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.327 -4.069 4.082 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.525 -1.717 4.852 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.234 -1.792 3.098 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.870 -1.459 3.716 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.824 -3.527 5.981 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.170 -3.266 4.846 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.464 -4.889 5.031 1.00 0.00 H new ATOM 245 N LYS A 27 -8.265 -6.016 0.230 1.00 0.00 N ATOM 246 CA LYS A 27 -8.953 -6.419 -1.027 1.00 0.00 C ATOM 247 C LYS A 27 -9.698 -7.732 -0.800 1.00 0.00 C ATOM 248 O LYS A 27 -10.847 -7.878 -1.164 1.00 0.00 O ATOM 249 CB LYS A 27 -7.831 -6.620 -2.040 1.00 0.00 C ATOM 250 CG LYS A 27 -8.425 -6.958 -3.407 1.00 0.00 C ATOM 251 CD LYS A 27 -7.396 -7.734 -4.238 1.00 0.00 C ATOM 252 CE LYS A 27 -7.037 -9.044 -3.529 1.00 0.00 C ATOM 253 NZ LYS A 27 -8.346 -9.657 -3.169 1.00 0.00 N ATOM 0 H LYS A 27 -7.252 -5.918 0.156 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.680 -5.680 -1.364 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.225 -5.717 -2.110 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.171 -7.423 -1.711 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.331 -7.552 -3.284 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.712 -6.044 -3.926 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.799 -7.945 -5.228 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.500 -7.130 -4.381 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.459 -9.700 -4.180 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.430 -8.860 -2.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.209 -10.664 -2.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.740 -9.171 -2.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.004 -9.565 -3.969 1.00 0.00 H new ATOM 267 N SER A 28 -9.049 -8.686 -0.192 1.00 0.00 N ATOM 268 CA SER A 28 -9.726 -9.985 0.067 1.00 0.00 C ATOM 269 C SER A 28 -10.981 -9.727 0.891 1.00 0.00 C ATOM 270 O SER A 28 -12.034 -10.279 0.635 1.00 0.00 O ATOM 271 CB SER A 28 -8.716 -10.819 0.855 1.00 0.00 C ATOM 272 OG SER A 28 -7.611 -11.132 0.021 1.00 0.00 O ATOM 0 H SER A 28 -8.085 -8.622 0.135 1.00 0.00 H new ATOM 0 HA SER A 28 -10.028 -10.499 -0.846 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.379 -10.268 1.733 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.185 -11.735 1.214 1.00 0.00 H new ATOM 0 HG SER A 28 -6.961 -11.665 0.525 1.00 0.00 H new ATOM 278 N GLU A 29 -10.884 -8.866 1.866 1.00 0.00 N ATOM 279 CA GLU A 29 -12.079 -8.545 2.685 1.00 0.00 C ATOM 280 C GLU A 29 -13.128 -7.928 1.770 1.00 0.00 C ATOM 281 O GLU A 29 -14.253 -8.379 1.692 1.00 0.00 O ATOM 282 CB GLU A 29 -11.599 -7.528 3.721 1.00 0.00 C ATOM 283 CG GLU A 29 -10.756 -8.235 4.782 1.00 0.00 C ATOM 284 CD GLU A 29 -10.155 -7.196 5.730 1.00 0.00 C ATOM 285 OE1 GLU A 29 -10.462 -6.026 5.567 1.00 0.00 O ATOM 286 OE2 GLU A 29 -9.397 -7.586 6.603 1.00 0.00 O ATOM 0 H GLU A 29 -10.030 -8.374 2.128 1.00 0.00 H new ATOM 0 HA GLU A 29 -12.518 -9.417 3.170 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -11.012 -6.749 3.235 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -12.454 -7.039 4.188 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -11.372 -8.940 5.341 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -9.962 -8.812 4.307 1.00 0.00 H new ATOM 293 N ALA A 30 -12.752 -6.915 1.041 1.00 0.00 N ATOM 294 CA ALA A 30 -13.717 -6.294 0.103 1.00 0.00 C ATOM 295 C ALA A 30 -14.201 -7.368 -0.864 1.00 0.00 C ATOM 296 O ALA A 30 -15.384 -7.532 -1.086 1.00 0.00 O ATOM 297 CB ALA A 30 -12.930 -5.209 -0.627 1.00 0.00 C ATOM 0 H ALA A 30 -11.823 -6.495 1.056 1.00 0.00 H new ATOM 0 HA ALA A 30 -14.591 -5.869 0.597 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -13.582 -4.705 -1.340 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -12.553 -4.485 0.095 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -12.093 -5.662 -1.158 1.00 0.00 H new ATOM 303 N VAL A 31 -13.292 -8.130 -1.416 1.00 0.00 N ATOM 304 CA VAL A 31 -13.718 -9.221 -2.333 1.00 0.00 C ATOM 305 C VAL A 31 -14.573 -10.203 -1.537 1.00 0.00 C ATOM 306 O VAL A 31 -15.468 -10.840 -2.055 1.00 0.00 O ATOM 307 CB VAL A 31 -12.429 -9.891 -2.802 1.00 0.00 C ATOM 308 CG1 VAL A 31 -12.774 -11.158 -3.588 1.00 0.00 C ATOM 309 CG2 VAL A 31 -11.650 -8.928 -3.696 1.00 0.00 C ATOM 0 H VAL A 31 -12.286 -8.044 -1.272 1.00 0.00 H new ATOM 0 HA VAL A 31 -14.301 -8.864 -3.182 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.818 -10.154 -1.938 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -11.855 -11.639 -3.924 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -13.329 -11.844 -2.948 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -13.384 -10.895 -4.453 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -10.730 -9.406 -4.031 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -12.257 -8.663 -4.562 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -11.407 -8.026 -3.134 1.00 0.00 H new ATOM 319 N ARG A 32 -14.297 -10.310 -0.265 1.00 0.00 N ATOM 320 CA ARG A 32 -15.080 -11.226 0.606 1.00 0.00 C ATOM 321 C ARG A 32 -16.445 -10.606 0.902 1.00 0.00 C ATOM 322 O ARG A 32 -17.420 -11.294 1.129 1.00 0.00 O ATOM 323 CB ARG A 32 -14.262 -11.329 1.894 1.00 0.00 C ATOM 324 CG ARG A 32 -13.224 -12.441 1.755 1.00 0.00 C ATOM 325 CD ARG A 32 -12.089 -12.207 2.754 1.00 0.00 C ATOM 326 NE ARG A 32 -11.221 -13.411 2.637 1.00 0.00 N ATOM 327 CZ ARG A 32 -10.241 -13.593 3.479 1.00 0.00 C ATOM 328 NH1 ARG A 32 -10.497 -13.830 4.736 1.00 0.00 N ATOM 329 NH2 ARG A 32 -9.005 -13.535 3.064 1.00 0.00 N ATOM 0 H ARG A 32 -13.555 -9.796 0.210 1.00 0.00 H new ATOM 0 HA ARG A 32 -15.252 -12.200 0.147 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -13.767 -10.380 2.099 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -14.919 -11.535 2.739 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -13.688 -13.411 1.936 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -12.830 -12.461 0.739 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.537 -11.297 2.518 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -12.472 -12.093 3.768 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.392 -14.094 1.899 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.463 -13.873 5.060 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -9.731 -13.972 5.394 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.805 -13.347 2.082 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.239 -13.677 3.722 1.00 0.00 H new ATOM 343 N HIS A 33 -16.513 -9.302 0.908 1.00 0.00 N ATOM 344 CA HIS A 33 -17.805 -8.619 1.200 1.00 0.00 C ATOM 345 C HIS A 33 -18.032 -7.479 0.202 1.00 0.00 C ATOM 346 O HIS A 33 -17.949 -7.735 -0.988 1.00 0.00 O ATOM 347 CB HIS A 33 -17.645 -8.068 2.619 1.00 0.00 C ATOM 348 CG HIS A 33 -17.010 -9.114 3.495 1.00 0.00 C ATOM 349 ND1 HIS A 33 -17.745 -10.139 4.071 1.00 0.00 N ATOM 350 CD2 HIS A 33 -15.711 -9.314 3.895 1.00 0.00 C ATOM 351 CE1 HIS A 33 -16.891 -10.901 4.779 1.00 0.00 C ATOM 352 NE2 HIS A 33 -15.639 -10.443 4.706 1.00 0.00 N ATOM 353 OXT HIS A 33 -18.281 -6.371 0.645 1.00 0.00 O ATOM 0 H HIS A 33 -15.727 -8.679 0.723 1.00 0.00 H new ATOM 0 HA HIS A 33 -18.660 -9.290 1.117 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -17.030 -7.169 2.604 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -18.617 -7.783 3.021 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -14.873 -8.690 3.622 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -17.183 -11.777 5.339 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -14.809 -10.836 5.149 1.00 0.00 H new