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 Single : A 19 THR OG1 : rot 27:sc= 0.869 USER MOD Single : A 27 LYS NZ :NH3+ -147:sc= -0.648 (180deg=-2.26) USER MOD Single : A 28 SER OG : rot 84:sc= 0.222 USER MOD Single : A 33 HIS : no HD1:sc= -3.28 K(o=-3.3,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 110 N THR A 19 3.488 -1.845 1.016 1.00 0.00 N ATOM 111 CA THR A 19 2.114 -1.274 1.092 1.00 0.00 C ATOM 112 C THR A 19 1.183 -2.011 0.126 1.00 0.00 C ATOM 113 O THR A 19 0.079 -2.377 0.475 1.00 0.00 O ATOM 114 CB THR A 19 2.270 0.191 0.690 1.00 0.00 C ATOM 115 OG1 THR A 19 3.604 0.610 0.944 1.00 0.00 O ATOM 116 CG2 THR A 19 1.303 1.049 1.505 1.00 0.00 C ATOM 0 HA THR A 19 1.677 -1.373 2.085 1.00 0.00 H new ATOM 0 HB THR A 19 2.048 0.303 -0.371 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.204 -0.164 0.901 1.00 0.00 H new ATOM 0 HG21 THR A 19 1.414 2.095 1.218 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.280 0.727 1.312 1.00 0.00 H new ATOM 0 HG23 THR A 19 1.524 0.938 2.567 1.00 0.00 H new ATOM 124 N LEU A 20 1.614 -2.244 -1.084 1.00 0.00 N ATOM 125 CA LEU A 20 0.738 -2.970 -2.045 1.00 0.00 C ATOM 126 C LEU A 20 0.161 -4.210 -1.362 1.00 0.00 C ATOM 127 O LEU A 20 -1.033 -4.435 -1.364 1.00 0.00 O ATOM 128 CB LEU A 20 1.654 -3.362 -3.204 1.00 0.00 C ATOM 129 CG LEU A 20 2.097 -2.097 -3.942 1.00 0.00 C ATOM 130 CD1 LEU A 20 3.155 -2.462 -4.983 1.00 0.00 C ATOM 131 CD2 LEU A 20 0.891 -1.464 -4.639 1.00 0.00 C ATOM 0 H LEU A 20 2.526 -1.966 -1.446 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.102 -2.368 -2.391 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.523 -3.903 -2.830 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.131 -4.032 -3.887 1.00 0.00 H new ATOM 0 HG LEU A 20 2.517 -1.387 -3.229 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.472 -1.562 -5.510 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.014 -2.913 -4.486 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.734 -3.171 -5.696 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.206 -0.563 -5.165 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.470 -2.172 -5.353 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.136 -1.205 -3.897 1.00 0.00 H new ATOM 143 N GLU A 21 0.999 -5.004 -0.758 1.00 0.00 N ATOM 144 CA GLU A 21 0.498 -6.217 -0.053 1.00 0.00 C ATOM 145 C GLU A 21 -0.374 -5.786 1.126 1.00 0.00 C ATOM 146 O GLU A 21 -1.316 -6.458 1.495 1.00 0.00 O ATOM 147 CB GLU A 21 1.752 -6.942 0.437 1.00 0.00 C ATOM 148 CG GLU A 21 1.355 -8.258 1.109 1.00 0.00 C ATOM 149 CD GLU A 21 2.604 -9.114 1.321 1.00 0.00 C ATOM 150 OE1 GLU A 21 3.676 -8.665 0.950 1.00 0.00 O ATOM 151 OE2 GLU A 21 2.468 -10.205 1.849 1.00 0.00 O ATOM 0 H GLU A 21 2.009 -4.866 -0.722 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.107 -6.860 -0.692 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.422 -7.137 -0.400 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.297 -6.313 1.141 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.870 -8.060 2.065 1.00 0.00 H new ATOM 0 HG3 GLU A 21 0.634 -8.793 0.490 1.00 0.00 H new ATOM 158 N LEU A 22 -0.071 -4.658 1.714 1.00 0.00 N ATOM 159 CA LEU A 22 -0.886 -4.173 2.863 1.00 0.00 C ATOM 160 C LEU A 22 -2.356 -4.087 2.442 1.00 0.00 C ATOM 161 O LEU A 22 -3.245 -4.485 3.169 1.00 0.00 O ATOM 162 CB LEU A 22 -0.329 -2.786 3.188 1.00 0.00 C ATOM 163 CG LEU A 22 -0.892 -2.310 4.528 1.00 0.00 C ATOM 164 CD1 LEU A 22 -2.391 -2.043 4.380 1.00 0.00 C ATOM 165 CD2 LEU A 22 -0.665 -3.388 5.589 1.00 0.00 C ATOM 0 H LEU A 22 0.706 -4.053 1.447 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.836 -4.834 3.728 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.760 -2.821 3.231 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.595 -2.082 2.399 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.387 -1.393 4.832 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.796 -1.703 5.333 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.551 -1.275 3.624 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.896 -2.960 4.077 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.066 -3.049 6.544 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.170 -4.306 5.289 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.403 -3.578 5.691 1.00 0.00 H new ATOM 177 N LEU A 23 -2.617 -3.588 1.261 1.00 0.00 N ATOM 178 CA LEU A 23 -4.028 -3.496 0.788 1.00 0.00 C ATOM 179 C LEU A 23 -4.463 -4.838 0.208 1.00 0.00 C ATOM 180 O LEU A 23 -5.624 -5.189 0.237 1.00 0.00 O ATOM 181 CB LEU A 23 -4.037 -2.431 -0.301 1.00 0.00 C ATOM 182 CG LEU A 23 -3.832 -1.053 0.327 1.00 0.00 C ATOM 183 CD1 LEU A 23 -2.352 -0.857 0.649 1.00 0.00 C ATOM 184 CD2 LEU A 23 -4.286 0.029 -0.653 1.00 0.00 C ATOM 0 H LEU A 23 -1.915 -3.242 0.607 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.711 -3.243 1.599 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.249 -2.632 -1.027 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.983 -2.458 -0.842 1.00 0.00 H new ATOM 0 HG LEU A 23 -4.418 -0.981 1.243 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.204 0.126 1.097 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.027 -1.627 1.348 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.767 -0.929 -0.268 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.139 1.011 -0.204 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.701 -0.042 -1.570 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.342 -0.110 -0.885 1.00 0.00 H new ATOM 196 N GLU A 24 -3.541 -5.600 -0.312 1.00 0.00 N ATOM 197 CA GLU A 24 -3.922 -6.921 -0.873 1.00 0.00 C ATOM 198 C GLU A 24 -4.777 -7.651 0.161 1.00 0.00 C ATOM 199 O GLU A 24 -5.585 -8.499 -0.162 1.00 0.00 O ATOM 200 CB GLU A 24 -2.601 -7.654 -1.117 1.00 0.00 C ATOM 201 CG GLU A 24 -1.946 -7.109 -2.391 1.00 0.00 C ATOM 202 CD GLU A 24 -2.718 -7.605 -3.615 1.00 0.00 C ATOM 203 OE1 GLU A 24 -3.440 -8.579 -3.479 1.00 0.00 O ATOM 204 OE2 GLU A 24 -2.574 -7.004 -4.666 1.00 0.00 O ATOM 0 H GLU A 24 -2.550 -5.366 -0.372 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.499 -6.852 -1.795 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.934 -7.519 -0.265 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.779 -8.725 -1.216 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.937 -6.019 -2.370 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.907 -7.435 -2.446 1.00 0.00 H new ATOM 211 N GLU A 25 -4.616 -7.296 1.409 1.00 0.00 N ATOM 212 CA GLU A 25 -5.425 -7.931 2.483 1.00 0.00 C ATOM 213 C GLU A 25 -6.778 -7.228 2.568 1.00 0.00 C ATOM 214 O GLU A 25 -7.766 -7.803 2.980 1.00 0.00 O ATOM 215 CB GLU A 25 -4.623 -7.717 3.766 1.00 0.00 C ATOM 216 CG GLU A 25 -3.211 -8.276 3.582 1.00 0.00 C ATOM 217 CD GLU A 25 -2.372 -7.966 4.823 1.00 0.00 C ATOM 218 OE1 GLU A 25 -2.898 -7.340 5.729 1.00 0.00 O ATOM 219 OE2 GLU A 25 -1.217 -8.359 4.847 1.00 0.00 O ATOM 0 H GLU A 25 -3.954 -6.589 1.729 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.613 -8.990 2.305 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -4.577 -6.655 4.006 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.116 -8.212 4.603 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -3.253 -9.353 3.419 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -2.747 -7.838 2.698 1.00 0.00 H new ATOM 226 N LEU A 26 -6.831 -5.988 2.156 1.00 0.00 N ATOM 227 CA LEU A 26 -8.119 -5.246 2.184 1.00 0.00 C ATOM 228 C LEU A 26 -8.964 -5.688 0.991 1.00 0.00 C ATOM 229 O LEU A 26 -10.165 -5.840 1.085 1.00 0.00 O ATOM 230 CB LEU A 26 -7.730 -3.773 2.057 1.00 0.00 C ATOM 231 CG LEU A 26 -7.113 -3.289 3.371 1.00 0.00 C ATOM 232 CD1 LEU A 26 -6.580 -1.867 3.188 1.00 0.00 C ATOM 233 CD2 LEU A 26 -8.176 -3.295 4.472 1.00 0.00 C ATOM 0 H LEU A 26 -6.034 -5.459 1.801 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.700 -5.425 3.088 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.020 -3.643 1.241 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.608 -3.174 1.814 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.296 -3.953 3.653 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.140 -1.520 4.123 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.821 -1.861 2.406 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.399 -1.205 2.905 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.734 -2.950 5.407 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.994 -2.632 4.191 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.558 -4.307 4.603 1.00 0.00 H new ATOM 245 N LYS A 27 -8.330 -5.913 -0.129 1.00 0.00 N ATOM 246 CA LYS A 27 -9.080 -6.369 -1.333 1.00 0.00 C ATOM 247 C LYS A 27 -9.801 -7.672 -1.009 1.00 0.00 C ATOM 248 O LYS A 27 -10.960 -7.853 -1.327 1.00 0.00 O ATOM 249 CB LYS A 27 -8.010 -6.614 -2.392 1.00 0.00 C ATOM 250 CG LYS A 27 -8.674 -6.965 -3.726 1.00 0.00 C ATOM 251 CD LYS A 27 -7.754 -7.898 -4.518 1.00 0.00 C ATOM 252 CE LYS A 27 -8.345 -9.311 -4.535 1.00 0.00 C ATOM 253 NZ LYS A 27 -8.305 -9.762 -3.114 1.00 0.00 N ATOM 0 H LYS A 27 -7.325 -5.800 -0.261 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.825 -5.646 -1.665 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.388 -5.726 -2.507 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.353 -7.425 -2.078 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.636 -7.446 -3.551 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.871 -6.058 -4.297 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.637 -7.530 -5.537 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.761 -7.914 -4.068 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.365 -9.308 -4.920 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.764 -9.974 -5.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.142 -10.789 -3.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.534 -9.273 -2.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.211 -9.540 -2.654 1.00 0.00 H new ATOM 267 N SER A 28 -9.120 -8.581 -0.364 1.00 0.00 N ATOM 268 CA SER A 28 -9.764 -9.872 -0.005 1.00 0.00 C ATOM 269 C SER A 28 -10.990 -9.585 0.852 1.00 0.00 C ATOM 270 O SER A 28 -12.044 -10.156 0.660 1.00 0.00 O ATOM 271 CB SER A 28 -8.710 -10.644 0.788 1.00 0.00 C ATOM 272 OG SER A 28 -7.584 -10.896 -0.040 1.00 0.00 O ATOM 0 H SER A 28 -8.148 -8.483 -0.072 1.00 0.00 H new ATOM 0 HA SER A 28 -10.093 -10.442 -0.874 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.409 -10.072 1.665 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.127 -11.584 1.148 1.00 0.00 H new ATOM 0 HG SER A 28 -6.988 -10.118 -0.028 1.00 0.00 H new ATOM 278 N GLU A 29 -10.868 -8.678 1.782 1.00 0.00 N ATOM 279 CA GLU A 29 -12.039 -8.331 2.627 1.00 0.00 C ATOM 280 C GLU A 29 -13.123 -7.768 1.715 1.00 0.00 C ATOM 281 O GLU A 29 -14.250 -8.224 1.710 1.00 0.00 O ATOM 282 CB GLU A 29 -11.530 -7.268 3.602 1.00 0.00 C ATOM 283 CG GLU A 29 -12.597 -6.994 4.662 1.00 0.00 C ATOM 284 CD GLU A 29 -12.025 -6.056 5.727 1.00 0.00 C ATOM 285 OE1 GLU A 29 -10.819 -6.063 5.908 1.00 0.00 O ATOM 286 OE2 GLU A 29 -12.803 -5.347 6.342 1.00 0.00 O ATOM 0 H GLU A 29 -10.011 -8.166 1.991 1.00 0.00 H new ATOM 0 HA GLU A 29 -12.458 -9.179 3.168 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.609 -7.606 4.077 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -11.293 -6.350 3.064 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -13.477 -6.545 4.201 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -12.919 -7.929 5.120 1.00 0.00 H new ATOM 293 N ALA A 30 -12.780 -6.801 0.908 1.00 0.00 N ATOM 294 CA ALA A 30 -13.787 -6.246 -0.031 1.00 0.00 C ATOM 295 C ALA A 30 -14.314 -7.391 -0.888 1.00 0.00 C ATOM 296 O ALA A 30 -15.504 -7.555 -1.062 1.00 0.00 O ATOM 297 CB ALA A 30 -13.033 -5.227 -0.883 1.00 0.00 C ATOM 0 H ALA A 30 -11.854 -6.377 0.860 1.00 0.00 H new ATOM 0 HA ALA A 30 -14.634 -5.776 0.469 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -13.717 -4.776 -1.601 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -12.618 -4.451 -0.240 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -12.224 -5.726 -1.417 1.00 0.00 H new ATOM 303 N VAL A 31 -13.431 -8.209 -1.397 1.00 0.00 N ATOM 304 CA VAL A 31 -13.892 -9.369 -2.205 1.00 0.00 C ATOM 305 C VAL A 31 -14.692 -10.300 -1.295 1.00 0.00 C ATOM 306 O VAL A 31 -15.599 -10.988 -1.721 1.00 0.00 O ATOM 307 CB VAL A 31 -12.616 -10.053 -2.696 1.00 0.00 C ATOM 308 CG1 VAL A 31 -12.968 -11.412 -3.303 1.00 0.00 C ATOM 309 CG2 VAL A 31 -11.949 -9.177 -3.757 1.00 0.00 C ATOM 0 H VAL A 31 -12.420 -8.123 -1.288 1.00 0.00 H new ATOM 0 HA VAL A 31 -14.529 -9.086 -3.043 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.932 -10.196 -1.859 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -12.059 -11.900 -3.653 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -13.447 -12.035 -2.547 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -13.650 -11.270 -4.141 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -11.039 -9.662 -4.109 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -12.632 -9.036 -4.594 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -11.700 -8.208 -3.325 1.00 0.00 H new ATOM 319 N ARG A 32 -14.365 -10.299 -0.030 1.00 0.00 N ATOM 320 CA ARG A 32 -15.099 -11.154 0.945 1.00 0.00 C ATOM 321 C ARG A 32 -16.450 -10.513 1.263 1.00 0.00 C ATOM 322 O ARG A 32 -17.429 -11.186 1.523 1.00 0.00 O ATOM 323 CB ARG A 32 -14.220 -11.161 2.199 1.00 0.00 C ATOM 324 CG ARG A 32 -13.174 -12.271 2.099 1.00 0.00 C ATOM 325 CD ARG A 32 -11.969 -11.906 2.969 1.00 0.00 C ATOM 326 NE ARG A 32 -11.021 -13.045 2.815 1.00 0.00 N ATOM 327 CZ ARG A 32 -9.929 -13.086 3.533 1.00 0.00 C ATOM 328 NH1 ARG A 32 -9.962 -12.737 4.789 1.00 0.00 N ATOM 329 NH2 ARG A 32 -8.806 -13.472 2.992 1.00 0.00 N ATOM 0 H ARG A 32 -13.614 -9.737 0.372 1.00 0.00 H new ATOM 0 HA ARG A 32 -15.285 -12.159 0.566 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -13.727 -10.195 2.313 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -14.837 -11.311 3.085 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -13.600 -13.219 2.426 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -12.863 -12.402 1.063 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.517 -10.969 2.643 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -12.260 -11.774 4.011 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.224 -13.792 2.150 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -10.839 -12.432 5.211 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -9.111 -12.769 5.350 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.780 -13.742 2.009 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -7.954 -13.504 3.552 1.00 0.00 H new ATOM 343 N HIS A 33 -16.500 -9.210 1.253 1.00 0.00 N ATOM 344 CA HIS A 33 -17.774 -8.504 1.568 1.00 0.00 C ATOM 345 C HIS A 33 -18.079 -7.460 0.490 1.00 0.00 C ATOM 346 O HIS A 33 -17.542 -6.369 0.581 1.00 0.00 O ATOM 347 CB HIS A 33 -17.519 -7.826 2.917 1.00 0.00 C ATOM 348 CG HIS A 33 -16.804 -8.783 3.833 1.00 0.00 C ATOM 349 ND1 HIS A 33 -17.477 -9.745 4.569 1.00 0.00 N ATOM 350 CD2 HIS A 33 -15.472 -8.950 4.130 1.00 0.00 C ATOM 351 CE1 HIS A 33 -16.560 -10.441 5.264 1.00 0.00 C ATOM 352 NE2 HIS A 33 -15.322 -9.998 5.033 1.00 0.00 N ATOM 353 OXT HIS A 33 -18.844 -7.772 -0.409 1.00 0.00 O ATOM 0 H HIS A 33 -15.710 -8.601 1.039 1.00 0.00 H new ATOM 0 HA HIS A 33 -18.628 -9.180 1.604 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -16.921 -6.926 2.776 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -18.463 -7.515 3.364 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -14.665 -8.358 3.724 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -16.796 -11.259 5.928 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -14.453 -10.352 5.433 1.00 0.00 H new