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+ 157:sc= -2.52 (180deg=-3.46!) USER MOD Set 1.2: A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 30:sc= 0.786 USER MOD Single : A 33 HIS : no HD1:sc= -4.25 K(o=-4.2,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 110 N THR A 19 2.989 -1.981 -0.574 1.00 0.00 N ATOM 111 CA THR A 19 1.556 -1.573 -0.620 1.00 0.00 C ATOM 112 C THR A 19 0.695 -2.727 -1.131 1.00 0.00 C ATOM 113 O THR A 19 -0.326 -3.048 -0.556 1.00 0.00 O ATOM 114 CB THR A 19 1.496 -0.389 -1.585 1.00 0.00 C ATOM 115 OG1 THR A 19 2.663 0.405 -1.432 1.00 0.00 O ATOM 116 CG2 THR A 19 0.258 0.453 -1.273 1.00 0.00 C ATOM 0 HA THR A 19 1.178 -1.305 0.366 1.00 0.00 H new ATOM 0 HB THR A 19 1.440 -0.754 -2.611 1.00 0.00 H new ATOM 0 HG1 THR A 19 3.411 -0.164 -1.155 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.211 1.299 -1.959 1.00 0.00 H new ATOM 0 HG22 THR A 19 -0.637 -0.159 -1.389 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.316 0.820 -0.248 1.00 0.00 H new ATOM 124 N LEU A 20 1.096 -3.361 -2.203 1.00 0.00 N ATOM 125 CA LEU A 20 0.287 -4.498 -2.724 1.00 0.00 C ATOM 126 C LEU A 20 -0.136 -5.386 -1.557 1.00 0.00 C ATOM 127 O LEU A 20 -1.302 -5.671 -1.369 1.00 0.00 O ATOM 128 CB LEU A 20 1.213 -5.252 -3.679 1.00 0.00 C ATOM 129 CG LEU A 20 1.144 -4.615 -5.070 1.00 0.00 C ATOM 130 CD1 LEU A 20 1.231 -3.093 -4.942 1.00 0.00 C ATOM 131 CD2 LEU A 20 2.309 -5.123 -5.922 1.00 0.00 C ATOM 0 H LEU A 20 1.939 -3.142 -2.734 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.620 -4.174 -3.234 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.237 -5.225 -3.306 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.921 -6.301 -3.733 1.00 0.00 H new ATOM 0 HG LEU A 20 0.201 -4.885 -5.545 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.182 -2.641 -5.933 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.400 -2.731 -4.336 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.173 -2.821 -4.466 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.260 -4.670 -6.912 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.252 -4.854 -5.446 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.246 -6.207 -6.016 1.00 0.00 H new ATOM 143 N GLU A 21 0.800 -5.802 -0.750 1.00 0.00 N ATOM 144 CA GLU A 21 0.442 -6.646 0.422 1.00 0.00 C ATOM 145 C GLU A 21 -0.485 -5.851 1.341 1.00 0.00 C ATOM 146 O GLU A 21 -1.333 -6.399 2.016 1.00 0.00 O ATOM 147 CB GLU A 21 1.768 -6.945 1.119 1.00 0.00 C ATOM 148 CG GLU A 21 1.542 -7.992 2.211 1.00 0.00 C ATOM 149 CD GLU A 21 2.874 -8.325 2.887 1.00 0.00 C ATOM 150 OE1 GLU A 21 3.903 -8.036 2.300 1.00 0.00 O ATOM 151 OE2 GLU A 21 2.841 -8.862 3.982 1.00 0.00 O ATOM 0 H GLU A 21 1.794 -5.595 -0.851 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.075 -7.564 0.144 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.498 -7.309 0.396 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.177 -6.033 1.553 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.833 -7.616 2.948 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.106 -8.893 1.780 1.00 0.00 H new ATOM 158 N LEU A 22 -0.331 -4.552 1.359 1.00 0.00 N ATOM 159 CA LEU A 22 -1.203 -3.706 2.220 1.00 0.00 C ATOM 160 C LEU A 22 -2.653 -3.810 1.740 1.00 0.00 C ATOM 161 O LEU A 22 -3.573 -3.900 2.529 1.00 0.00 O ATOM 162 CB LEU A 22 -0.669 -2.281 2.043 1.00 0.00 C ATOM 163 CG LEU A 22 -1.252 -1.375 3.128 1.00 0.00 C ATOM 164 CD1 LEU A 22 -2.763 -1.251 2.927 1.00 0.00 C ATOM 165 CD2 LEU A 22 -0.965 -1.977 4.505 1.00 0.00 C ATOM 0 H LEU A 22 0.363 -4.042 0.813 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.190 -4.011 3.266 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.419 -2.280 2.101 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.936 -1.902 1.057 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.795 -0.388 3.064 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.181 -0.605 3.699 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.965 -0.821 1.946 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.221 -2.238 2.992 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.381 -1.331 5.278 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.422 -2.964 4.573 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.112 -2.065 4.646 1.00 0.00 H new ATOM 177 N LEU A 23 -2.863 -3.814 0.448 1.00 0.00 N ATOM 178 CA LEU A 23 -4.256 -3.929 -0.076 1.00 0.00 C ATOM 179 C LEU A 23 -4.673 -5.397 -0.117 1.00 0.00 C ATOM 180 O LEU A 23 -5.839 -5.723 -0.028 1.00 0.00 O ATOM 181 CB LEU A 23 -4.220 -3.365 -1.492 1.00 0.00 C ATOM 182 CG LEU A 23 -4.066 -1.844 -1.439 1.00 0.00 C ATOM 183 CD1 LEU A 23 -2.599 -1.488 -1.196 1.00 0.00 C ATOM 184 CD2 LEU A 23 -4.520 -1.243 -2.772 1.00 0.00 C ATOM 0 H LEU A 23 -2.134 -3.743 -0.262 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.967 -3.394 0.553 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.392 -3.805 -2.048 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.135 -3.629 -2.022 1.00 0.00 H new ATOM 0 HG LEU A 23 -4.676 -1.444 -0.629 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.489 -0.404 -1.158 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.272 -1.919 -0.250 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.989 -1.887 -2.007 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.412 -0.159 -2.738 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.907 -1.644 -3.579 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.565 -1.498 -2.949 1.00 0.00 H new ATOM 196 N GLU A 24 -3.730 -6.290 -0.242 1.00 0.00 N ATOM 197 CA GLU A 24 -4.089 -7.732 -0.272 1.00 0.00 C ATOM 198 C GLU A 24 -5.002 -8.028 0.916 1.00 0.00 C ATOM 199 O GLU A 24 -5.779 -8.961 0.906 1.00 0.00 O ATOM 200 CB GLU A 24 -2.760 -8.479 -0.157 1.00 0.00 C ATOM 201 CG GLU A 24 -2.101 -8.552 -1.538 1.00 0.00 C ATOM 202 CD GLU A 24 -0.732 -9.226 -1.421 1.00 0.00 C ATOM 203 OE1 GLU A 24 -0.416 -9.698 -0.343 1.00 0.00 O ATOM 204 OE2 GLU A 24 -0.025 -9.258 -2.415 1.00 0.00 O ATOM 0 H GLU A 24 -2.734 -6.084 -0.324 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.620 -8.030 -1.176 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -2.102 -7.969 0.546 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.926 -9.483 0.233 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.735 -9.112 -2.225 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.990 -7.550 -1.952 1.00 0.00 H new ATOM 211 N GLU A 25 -4.926 -7.210 1.934 1.00 0.00 N ATOM 212 CA GLU A 25 -5.801 -7.405 3.123 1.00 0.00 C ATOM 213 C GLU A 25 -7.145 -6.717 2.871 1.00 0.00 C ATOM 214 O GLU A 25 -8.154 -7.063 3.453 1.00 0.00 O ATOM 215 CB GLU A 25 -5.058 -6.737 4.279 1.00 0.00 C ATOM 216 CG GLU A 25 -3.638 -7.300 4.359 1.00 0.00 C ATOM 217 CD GLU A 25 -2.867 -6.586 5.471 1.00 0.00 C ATOM 218 OE1 GLU A 25 -3.323 -5.540 5.903 1.00 0.00 O ATOM 219 OE2 GLU A 25 -1.833 -7.096 5.871 1.00 0.00 O ATOM 0 H GLU A 25 -4.292 -6.413 1.991 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.003 -8.455 3.336 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.026 -5.658 4.131 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.585 -6.914 5.216 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -3.671 -8.372 4.555 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -3.128 -7.166 3.405 1.00 0.00 H new ATOM 226 N LEU A 26 -7.164 -5.751 1.990 1.00 0.00 N ATOM 227 CA LEU A 26 -8.440 -5.049 1.679 1.00 0.00 C ATOM 228 C LEU A 26 -9.229 -5.876 0.664 1.00 0.00 C ATOM 229 O LEU A 26 -10.442 -5.927 0.694 1.00 0.00 O ATOM 230 CB LEU A 26 -8.023 -3.709 1.075 1.00 0.00 C ATOM 231 CG LEU A 26 -7.500 -2.786 2.178 1.00 0.00 C ATOM 232 CD1 LEU A 26 -7.005 -1.479 1.554 1.00 0.00 C ATOM 233 CD2 LEU A 26 -8.626 -2.484 3.170 1.00 0.00 C ATOM 0 H LEU A 26 -6.350 -5.419 1.473 1.00 0.00 H new ATOM 0 HA LEU A 26 -9.073 -4.909 2.556 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.251 -3.864 0.321 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.872 -3.246 0.572 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.678 -3.274 2.702 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.632 -0.820 2.338 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.203 -1.694 0.848 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.827 -0.991 1.031 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.253 -1.827 3.955 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.449 -1.995 2.648 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.979 -3.415 3.614 1.00 0.00 H new ATOM 245 N LYS A 27 -8.541 -6.536 -0.229 1.00 0.00 N ATOM 246 CA LYS A 27 -9.241 -7.375 -1.241 1.00 0.00 C ATOM 247 C LYS A 27 -10.075 -8.434 -0.526 1.00 0.00 C ATOM 248 O LYS A 27 -11.226 -8.657 -0.846 1.00 0.00 O ATOM 249 CB LYS A 27 -8.128 -8.039 -2.048 1.00 0.00 C ATOM 250 CG LYS A 27 -8.737 -8.823 -3.212 1.00 0.00 C ATOM 251 CD LYS A 27 -7.741 -9.881 -3.693 1.00 0.00 C ATOM 252 CE LYS A 27 -7.453 -10.866 -2.556 1.00 0.00 C ATOM 253 NZ LYS A 27 -8.795 -11.230 -2.016 1.00 0.00 N ATOM 0 H LYS A 27 -7.524 -6.529 -0.300 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.910 -6.795 -1.876 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.439 -7.284 -2.426 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.550 -8.707 -1.409 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.666 -9.299 -2.897 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.987 -8.146 -4.029 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.146 -10.412 -4.555 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.816 -9.404 -4.018 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.922 -11.745 -2.920 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.828 -10.411 -1.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.737 -12.148 -1.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.107 -10.502 -1.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.478 -11.294 -2.798 1.00 0.00 H new ATOM 267 N SER A 28 -9.504 -9.081 0.454 1.00 0.00 N ATOM 268 CA SER A 28 -10.271 -10.115 1.201 1.00 0.00 C ATOM 269 C SER A 28 -11.518 -9.467 1.793 1.00 0.00 C ATOM 270 O SER A 28 -12.605 -10.003 1.723 1.00 0.00 O ATOM 271 CB SER A 28 -9.331 -10.599 2.306 1.00 0.00 C ATOM 272 OG SER A 28 -8.235 -11.291 1.727 1.00 0.00 O ATOM 0 H SER A 28 -8.544 -8.938 0.768 1.00 0.00 H new ATOM 0 HA SER A 28 -10.594 -10.945 0.572 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.972 -9.751 2.890 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.867 -11.255 2.992 1.00 0.00 H new ATOM 0 HG SER A 28 -7.632 -11.600 2.435 1.00 0.00 H new ATOM 278 N GLU A 29 -11.371 -8.295 2.348 1.00 0.00 N ATOM 279 CA GLU A 29 -12.553 -7.594 2.908 1.00 0.00 C ATOM 280 C GLU A 29 -13.525 -7.331 1.763 1.00 0.00 C ATOM 281 O GLU A 29 -14.685 -7.688 1.817 1.00 0.00 O ATOM 282 CB GLU A 29 -12.019 -6.278 3.475 1.00 0.00 C ATOM 283 CG GLU A 29 -11.185 -6.558 4.727 1.00 0.00 C ATOM 284 CD GLU A 29 -12.078 -7.163 5.812 1.00 0.00 C ATOM 285 OE1 GLU A 29 -13.145 -6.620 6.044 1.00 0.00 O ATOM 286 OE2 GLU A 29 -11.679 -8.158 6.393 1.00 0.00 O ATOM 0 H GLU A 29 -10.485 -7.797 2.436 1.00 0.00 H new ATOM 0 HA GLU A 29 -13.070 -8.165 3.679 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -11.411 -5.769 2.727 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -12.847 -5.613 3.719 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -10.371 -7.242 4.489 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -10.731 -5.635 5.088 1.00 0.00 H new ATOM 293 N ALA A 30 -13.046 -6.741 0.704 1.00 0.00 N ATOM 294 CA ALA A 30 -13.935 -6.493 -0.456 1.00 0.00 C ATOM 295 C ALA A 30 -14.513 -7.831 -0.901 1.00 0.00 C ATOM 296 O ALA A 30 -15.706 -7.978 -1.072 1.00 0.00 O ATOM 297 CB ALA A 30 -13.036 -5.899 -1.537 1.00 0.00 C ATOM 0 H ALA A 30 -12.083 -6.423 0.595 1.00 0.00 H new ATOM 0 HA ALA A 30 -14.764 -5.821 -0.233 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -13.628 -5.689 -2.428 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -12.590 -4.974 -1.172 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -12.247 -6.609 -1.784 1.00 0.00 H new ATOM 303 N VAL A 31 -13.672 -8.819 -1.053 1.00 0.00 N ATOM 304 CA VAL A 31 -14.183 -10.159 -1.444 1.00 0.00 C ATOM 305 C VAL A 31 -15.113 -10.655 -0.339 1.00 0.00 C ATOM 306 O VAL A 31 -16.022 -11.430 -0.566 1.00 0.00 O ATOM 307 CB VAL A 31 -12.947 -11.052 -1.560 1.00 0.00 C ATOM 308 CG1 VAL A 31 -13.386 -12.508 -1.725 1.00 0.00 C ATOM 309 CG2 VAL A 31 -12.124 -10.630 -2.778 1.00 0.00 C ATOM 0 H VAL A 31 -12.662 -8.755 -0.924 1.00 0.00 H new ATOM 0 HA VAL A 31 -14.741 -10.152 -2.380 1.00 0.00 H new ATOM 0 HB VAL A 31 -12.341 -10.952 -0.659 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -12.506 -13.146 -1.808 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -13.974 -12.811 -0.859 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -13.991 -12.606 -2.626 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -11.243 -11.267 -2.860 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -12.730 -10.730 -3.679 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -11.812 -9.592 -2.664 1.00 0.00 H new ATOM 319 N ARG A 32 -14.894 -10.185 0.862 1.00 0.00 N ATOM 320 CA ARG A 32 -15.762 -10.590 2.002 1.00 0.00 C ATOM 321 C ARG A 32 -17.052 -9.772 1.969 1.00 0.00 C ATOM 322 O ARG A 32 -18.081 -10.190 2.460 1.00 0.00 O ATOM 323 CB ARG A 32 -14.953 -10.248 3.257 1.00 0.00 C ATOM 324 CG ARG A 32 -14.024 -11.409 3.607 1.00 0.00 C ATOM 325 CD ARG A 32 -12.838 -10.884 4.420 1.00 0.00 C ATOM 326 NE ARG A 32 -12.452 -12.011 5.313 1.00 0.00 N ATOM 327 CZ ARG A 32 -13.127 -12.237 6.407 1.00 0.00 C ATOM 328 NH1 ARG A 32 -14.163 -13.029 6.382 1.00 0.00 N ATOM 329 NH2 ARG A 32 -12.764 -11.672 7.526 1.00 0.00 N ATOM 0 H ARG A 32 -14.146 -9.534 1.101 1.00 0.00 H new ATOM 0 HA ARG A 32 -16.035 -11.645 1.969 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -14.370 -9.342 3.089 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -15.626 -10.045 4.090 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -14.565 -12.163 4.178 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -13.669 -11.893 2.697 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -12.012 -10.595 3.771 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -13.115 -10.001 4.996 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.660 -12.606 5.070 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -14.446 -13.472 5.508 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -14.691 -13.206 7.237 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.953 -11.054 7.546 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -13.291 -11.849 8.381 1.00 0.00 H new ATOM 343 N HIS A 33 -16.994 -8.601 1.396 1.00 0.00 N ATOM 344 CA HIS A 33 -18.206 -7.736 1.329 1.00 0.00 C ATOM 345 C HIS A 33 -18.302 -7.070 -0.047 1.00 0.00 C ATOM 346 O HIS A 33 -17.795 -5.969 -0.186 1.00 0.00 O ATOM 347 CB HIS A 33 -18.002 -6.683 2.421 1.00 0.00 C ATOM 348 CG HIS A 33 -17.472 -7.341 3.667 1.00 0.00 C ATOM 349 ND1 HIS A 33 -18.303 -7.970 4.582 1.00 0.00 N ATOM 350 CD2 HIS A 33 -16.198 -7.481 4.160 1.00 0.00 C ATOM 351 CE1 HIS A 33 -17.527 -8.455 5.568 1.00 0.00 C ATOM 352 NE2 HIS A 33 -16.234 -8.185 5.360 1.00 0.00 N ATOM 353 OXT HIS A 33 -18.879 -7.672 -0.938 1.00 0.00 O ATOM 0 H HIS A 33 -16.156 -8.205 0.970 1.00 0.00 H new ATOM 0 HA HIS A 33 -19.127 -8.301 1.475 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -17.305 -5.919 2.077 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -18.945 -6.181 2.636 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -15.304 -7.102 3.688 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -17.903 -8.997 6.424 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -15.444 -8.440 5.953 1.00 0.00 H new