USER MOD reduce.3.24.130724 H: found=0, std=0, add=127, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 28 SER OG : rot 87:sc= 1.15 USER MOD Single : A 19 THR OG1 : rot 44:sc= 0.91 USER MOD Single : A 33 HIS : no HD1:sc= -3.84 K(o=-3.8,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 110 N THR A 19 3.279 -1.605 0.784 1.00 0.00 N ATOM 111 CA THR A 19 1.938 -0.957 0.860 1.00 0.00 C ATOM 112 C THR A 19 0.924 -1.765 0.050 1.00 0.00 C ATOM 113 O THR A 19 -0.176 -2.025 0.494 1.00 0.00 O ATOM 114 CB THR A 19 2.133 0.431 0.246 1.00 0.00 C ATOM 115 OG1 THR A 19 3.501 0.804 0.348 1.00 0.00 O ATOM 116 CG2 THR A 19 1.269 1.446 0.994 1.00 0.00 C ATOM 0 HA THR A 19 1.560 -0.899 1.881 1.00 0.00 H new ATOM 0 HB THR A 19 1.839 0.410 -0.803 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.067 0.041 0.109 1.00 0.00 H new ATOM 0 HG21 THR A 19 1.408 2.435 0.557 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.220 1.159 0.916 1.00 0.00 H new ATOM 0 HG23 THR A 19 1.562 1.469 2.044 1.00 0.00 H new ATOM 124 N LEU A 20 1.290 -2.167 -1.136 1.00 0.00 N ATOM 125 CA LEU A 20 0.351 -2.962 -1.976 1.00 0.00 C ATOM 126 C LEU A 20 0.002 -4.273 -1.270 1.00 0.00 C ATOM 127 O LEU A 20 -1.138 -4.689 -1.244 1.00 0.00 O ATOM 128 CB LEU A 20 1.116 -3.229 -3.275 1.00 0.00 C ATOM 129 CG LEU A 20 1.023 -2.007 -4.201 1.00 0.00 C ATOM 130 CD1 LEU A 20 1.108 -0.719 -3.378 1.00 0.00 C ATOM 131 CD2 LEU A 20 2.179 -2.042 -5.203 1.00 0.00 C ATOM 0 H LEU A 20 2.199 -1.979 -1.560 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.589 -2.443 -2.161 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.160 -3.449 -3.053 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.705 -4.106 -3.775 1.00 0.00 H new ATOM 0 HG LEU A 20 0.071 -2.032 -4.731 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.041 0.142 -4.042 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.286 -0.690 -2.662 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.057 -0.691 -2.842 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.116 -1.176 -5.862 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.127 -2.021 -4.666 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.119 -2.954 -5.796 1.00 0.00 H new ATOM 143 N GLU A 21 0.974 -4.924 -0.690 1.00 0.00 N ATOM 144 CA GLU A 21 0.688 -6.203 0.019 1.00 0.00 C ATOM 145 C GLU A 21 -0.188 -5.936 1.242 1.00 0.00 C ATOM 146 O GLU A 21 -1.050 -6.720 1.582 1.00 0.00 O ATOM 147 CB GLU A 21 2.048 -6.751 0.447 1.00 0.00 C ATOM 148 CG GLU A 21 1.841 -8.047 1.234 1.00 0.00 C ATOM 149 CD GLU A 21 1.568 -9.195 0.259 1.00 0.00 C ATOM 150 OE1 GLU A 21 1.131 -8.918 -0.846 1.00 0.00 O ATOM 151 OE2 GLU A 21 1.801 -10.334 0.633 1.00 0.00 O ATOM 0 H GLU A 21 1.950 -4.627 -0.677 1.00 0.00 H new ATOM 0 HA GLU A 21 0.154 -6.910 -0.616 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.670 -6.938 -0.428 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.572 -6.018 1.060 1.00 0.00 H new ATOM 0 HG2 GLU A 21 2.724 -8.267 1.834 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.006 -7.936 1.926 1.00 0.00 H new ATOM 158 N LEU A 22 0.023 -4.833 1.907 1.00 0.00 N ATOM 159 CA LEU A 22 -0.806 -4.523 3.105 1.00 0.00 C ATOM 160 C LEU A 22 -2.267 -4.349 2.692 1.00 0.00 C ATOM 161 O LEU A 22 -3.165 -4.885 3.312 1.00 0.00 O ATOM 162 CB LEU A 22 -0.248 -3.214 3.660 1.00 0.00 C ATOM 163 CG LEU A 22 -0.940 -2.898 4.986 1.00 0.00 C ATOM 164 CD1 LEU A 22 0.107 -2.803 6.099 1.00 0.00 C ATOM 165 CD2 LEU A 22 -1.687 -1.567 4.868 1.00 0.00 C ATOM 0 H LEU A 22 0.730 -4.136 1.674 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.770 -5.320 3.848 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.829 -3.297 3.808 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.410 -2.404 2.949 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.649 -3.691 5.224 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.386 -2.578 7.044 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.636 -3.752 6.183 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.818 -2.011 5.863 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -2.180 -1.342 5.813 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.980 -0.773 4.629 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.434 -1.638 4.077 1.00 0.00 H new ATOM 177 N LEU A 23 -2.517 -3.607 1.646 1.00 0.00 N ATOM 178 CA LEU A 23 -3.924 -3.414 1.201 1.00 0.00 C ATOM 179 C LEU A 23 -4.490 -4.731 0.684 1.00 0.00 C ATOM 180 O LEU A 23 -5.675 -4.979 0.765 1.00 0.00 O ATOM 181 CB LEU A 23 -3.874 -2.398 0.070 1.00 0.00 C ATOM 182 CG LEU A 23 -3.510 -1.019 0.627 1.00 0.00 C ATOM 183 CD1 LEU A 23 -3.505 0.002 -0.512 1.00 0.00 C ATOM 184 CD2 LEU A 23 -4.537 -0.603 1.683 1.00 0.00 C ATOM 0 H LEU A 23 -1.811 -3.130 1.085 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.558 -3.073 2.020 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.140 -2.705 -0.675 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.839 -2.353 -0.434 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.521 -1.061 1.084 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.246 0.985 -0.118 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.771 -0.293 -1.262 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.494 0.043 -0.968 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.276 0.379 2.078 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.528 -0.560 1.230 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.540 -1.331 2.494 1.00 0.00 H new ATOM 196 N GLU A 24 -3.658 -5.587 0.157 1.00 0.00 N ATOM 197 CA GLU A 24 -4.177 -6.886 -0.341 1.00 0.00 C ATOM 198 C GLU A 24 -5.020 -7.519 0.764 1.00 0.00 C ATOM 199 O GLU A 24 -5.907 -8.310 0.516 1.00 0.00 O ATOM 200 CB GLU A 24 -2.941 -7.732 -0.651 1.00 0.00 C ATOM 201 CG GLU A 24 -2.246 -7.174 -1.898 1.00 0.00 C ATOM 202 CD GLU A 24 -2.739 -7.923 -3.137 1.00 0.00 C ATOM 203 OE1 GLU A 24 -3.553 -8.818 -2.980 1.00 0.00 O ATOM 204 OE2 GLU A 24 -2.292 -7.592 -4.224 1.00 0.00 O ATOM 0 H GLU A 24 -2.654 -5.444 0.052 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.804 -6.790 -1.227 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -2.256 -7.721 0.197 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -3.229 -8.771 -0.815 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.455 -6.109 -1.997 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.165 -7.280 -1.803 1.00 0.00 H new ATOM 211 N GLU A 25 -4.760 -7.140 1.988 1.00 0.00 N ATOM 212 CA GLU A 25 -5.557 -7.678 3.122 1.00 0.00 C ATOM 213 C GLU A 25 -6.916 -6.981 3.130 1.00 0.00 C ATOM 214 O GLU A 25 -7.909 -7.524 3.569 1.00 0.00 O ATOM 215 CB GLU A 25 -4.758 -7.327 4.379 1.00 0.00 C ATOM 216 CG GLU A 25 -3.326 -7.846 4.233 1.00 0.00 C ATOM 217 CD GLU A 25 -2.603 -7.734 5.576 1.00 0.00 C ATOM 218 OE1 GLU A 25 -3.242 -7.341 6.539 1.00 0.00 O ATOM 219 OE2 GLU A 25 -1.424 -8.042 5.620 1.00 0.00 O ATOM 0 H GLU A 25 -4.028 -6.479 2.248 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.730 -8.752 3.056 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -4.752 -6.247 4.529 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.229 -7.768 5.257 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -3.336 -8.884 3.899 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -2.796 -7.272 3.473 1.00 0.00 H new ATOM 226 N LEU A 26 -6.963 -5.780 2.615 1.00 0.00 N ATOM 227 CA LEU A 26 -8.250 -5.041 2.553 1.00 0.00 C ATOM 228 C LEU A 26 -9.008 -5.486 1.302 1.00 0.00 C ATOM 229 O LEU A 26 -10.215 -5.624 1.305 1.00 0.00 O ATOM 230 CB LEU A 26 -7.853 -3.568 2.453 1.00 0.00 C ATOM 231 CG LEU A 26 -7.416 -3.058 3.829 1.00 0.00 C ATOM 232 CD1 LEU A 26 -6.898 -1.625 3.700 1.00 0.00 C ATOM 233 CD2 LEU A 26 -8.607 -3.084 4.790 1.00 0.00 C ATOM 0 H LEU A 26 -6.159 -5.281 2.234 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.894 -5.220 3.414 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.042 -3.448 1.735 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.693 -2.979 2.086 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.624 -3.699 4.217 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.587 -1.261 4.679 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.048 -1.605 3.018 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.690 -0.986 3.310 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.293 -2.721 5.768 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.401 -2.445 4.403 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.977 -4.105 4.884 1.00 0.00 H new ATOM 245 N LYS A 27 -8.294 -5.729 0.232 1.00 0.00 N ATOM 246 CA LYS A 27 -8.952 -6.186 -1.024 1.00 0.00 C ATOM 247 C LYS A 27 -9.657 -7.518 -0.776 1.00 0.00 C ATOM 248 O LYS A 27 -10.799 -7.709 -1.139 1.00 0.00 O ATOM 249 CB LYS A 27 -7.809 -6.378 -2.018 1.00 0.00 C ATOM 250 CG LYS A 27 -8.373 -6.579 -3.427 1.00 0.00 C ATOM 251 CD LYS A 27 -8.614 -8.070 -3.674 1.00 0.00 C ATOM 252 CE LYS A 27 -7.271 -8.800 -3.768 1.00 0.00 C ATOM 253 NZ LYS A 27 -7.602 -10.237 -3.551 1.00 0.00 N ATOM 0 H LYS A 27 -7.280 -5.629 0.177 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.698 -5.479 -1.387 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.151 -5.510 -2.001 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.207 -7.240 -1.731 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.306 -6.026 -3.539 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.678 -6.185 -4.168 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -9.212 -8.491 -2.866 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.180 -8.209 -4.595 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.804 -8.644 -4.740 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.570 -8.438 -3.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.732 -10.805 -3.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.040 -10.355 -2.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.265 -10.555 -4.286 1.00 0.00 H new ATOM 267 N SER A 28 -8.978 -8.439 -0.148 1.00 0.00 N ATOM 268 CA SER A 28 -9.604 -9.759 0.136 1.00 0.00 C ATOM 269 C SER A 28 -10.885 -9.540 0.934 1.00 0.00 C ATOM 270 O SER A 28 -11.880 -10.208 0.732 1.00 0.00 O ATOM 271 CB SER A 28 -8.571 -10.529 0.958 1.00 0.00 C ATOM 272 OG SER A 28 -7.369 -10.657 0.210 1.00 0.00 O ATOM 0 H SER A 28 -8.018 -8.333 0.180 1.00 0.00 H new ATOM 0 HA SER A 28 -9.871 -10.306 -0.768 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.375 -10.008 1.895 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.958 -11.515 1.216 1.00 0.00 H new ATOM 0 HG SER A 28 -6.809 -9.866 0.353 1.00 0.00 H new ATOM 278 N GLU A 29 -10.877 -8.585 1.822 1.00 0.00 N ATOM 279 CA GLU A 29 -12.104 -8.300 2.607 1.00 0.00 C ATOM 280 C GLU A 29 -13.182 -7.817 1.642 1.00 0.00 C ATOM 281 O GLU A 29 -14.252 -8.382 1.546 1.00 0.00 O ATOM 282 CB GLU A 29 -11.712 -7.191 3.583 1.00 0.00 C ATOM 283 CG GLU A 29 -10.888 -7.782 4.729 1.00 0.00 C ATOM 284 CD GLU A 29 -10.486 -6.663 5.693 1.00 0.00 C ATOM 285 OE1 GLU A 29 -9.713 -5.810 5.290 1.00 0.00 O ATOM 286 OE2 GLU A 29 -10.961 -6.677 6.817 1.00 0.00 O ATOM 0 H GLU A 29 -10.075 -7.993 2.036 1.00 0.00 H new ATOM 0 HA GLU A 29 -12.489 -9.169 3.141 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -11.136 -6.424 3.065 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -12.606 -6.707 3.977 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -11.468 -8.540 5.255 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -9.999 -8.276 4.336 1.00 0.00 H new ATOM 293 N ALA A 30 -12.889 -6.791 0.894 1.00 0.00 N ATOM 294 CA ALA A 30 -13.885 -6.297 -0.090 1.00 0.00 C ATOM 295 C ALA A 30 -14.255 -7.446 -1.018 1.00 0.00 C ATOM 296 O ALA A 30 -15.415 -7.708 -1.272 1.00 0.00 O ATOM 297 CB ALA A 30 -13.178 -5.181 -0.854 1.00 0.00 C ATOM 0 H ALA A 30 -12.008 -6.277 0.922 1.00 0.00 H new ATOM 0 HA ALA A 30 -14.802 -5.930 0.371 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -13.855 -4.766 -1.601 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -12.880 -4.396 -0.159 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -12.293 -5.582 -1.348 1.00 0.00 H new ATOM 303 N VAL A 31 -13.276 -8.161 -1.503 1.00 0.00 N ATOM 304 CA VAL A 31 -13.584 -9.318 -2.383 1.00 0.00 C ATOM 305 C VAL A 31 -14.351 -10.354 -1.563 1.00 0.00 C ATOM 306 O VAL A 31 -15.158 -11.106 -2.074 1.00 0.00 O ATOM 307 CB VAL A 31 -12.232 -9.871 -2.828 1.00 0.00 C ATOM 308 CG1 VAL A 31 -12.451 -11.172 -3.600 1.00 0.00 C ATOM 309 CG2 VAL A 31 -11.536 -8.853 -3.736 1.00 0.00 C ATOM 0 H VAL A 31 -12.285 -7.994 -1.328 1.00 0.00 H new ATOM 0 HA VAL A 31 -14.193 -9.048 -3.246 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.610 -10.062 -1.954 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -11.489 -11.571 -3.920 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -12.949 -11.897 -2.957 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -13.072 -10.976 -4.474 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -10.571 -9.248 -4.053 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -12.156 -8.663 -4.612 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -11.385 -7.922 -3.190 1.00 0.00 H new ATOM 319 N ARG A 32 -14.110 -10.375 -0.278 1.00 0.00 N ATOM 320 CA ARG A 32 -14.824 -11.334 0.611 1.00 0.00 C ATOM 321 C ARG A 32 -16.239 -10.824 0.875 1.00 0.00 C ATOM 322 O ARG A 32 -17.155 -11.585 1.117 1.00 0.00 O ATOM 323 CB ARG A 32 -14.021 -11.336 1.914 1.00 0.00 C ATOM 324 CG ARG A 32 -12.883 -12.350 1.820 1.00 0.00 C ATOM 325 CD ARG A 32 -11.754 -11.928 2.760 1.00 0.00 C ATOM 326 NE ARG A 32 -11.587 -13.072 3.698 1.00 0.00 N ATOM 327 CZ ARG A 32 -10.676 -13.020 4.630 1.00 0.00 C ATOM 328 NH1 ARG A 32 -9.614 -12.281 4.461 1.00 0.00 N ATOM 329 NH2 ARG A 32 -10.827 -13.701 5.731 1.00 0.00 N ATOM 0 H ARG A 32 -13.444 -9.764 0.195 1.00 0.00 H new ATOM 0 HA ARG A 32 -14.903 -12.330 0.175 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -13.619 -10.341 2.105 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -14.672 -11.583 2.753 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -13.242 -13.344 2.087 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -12.516 -12.409 0.795 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.834 -11.732 2.209 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -12.007 -11.013 3.295 1.00 0.00 H new ATOM 0 HE ARG A 32 -12.184 -13.895 3.612 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -9.497 -11.745 3.601 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -8.901 -12.239 5.189 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.659 -14.276 5.865 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -10.113 -13.659 6.459 1.00 0.00 H new ATOM 343 N HIS A 33 -16.416 -9.531 0.839 1.00 0.00 N ATOM 344 CA HIS A 33 -17.763 -8.951 1.098 1.00 0.00 C ATOM 345 C HIS A 33 -18.091 -7.886 0.047 1.00 0.00 C ATOM 346 O HIS A 33 -18.702 -6.894 0.407 1.00 0.00 O ATOM 347 CB HIS A 33 -17.655 -8.320 2.490 1.00 0.00 C ATOM 348 CG HIS A 33 -16.921 -9.262 3.410 1.00 0.00 C ATOM 349 ND1 HIS A 33 -17.556 -10.317 4.044 1.00 0.00 N ATOM 350 CD2 HIS A 33 -15.605 -9.328 3.799 1.00 0.00 C ATOM 351 CE1 HIS A 33 -16.631 -10.969 4.771 1.00 0.00 C ATOM 352 NE2 HIS A 33 -15.424 -10.408 4.658 1.00 0.00 N ATOM 353 OXT HIS A 33 -17.727 -8.084 -1.101 1.00 0.00 O ATOM 0 H HIS A 33 -15.683 -8.850 0.641 1.00 0.00 H new ATOM 0 HA HIS A 33 -18.555 -9.698 1.048 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -17.128 -7.368 2.430 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -18.649 -8.110 2.884 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -14.829 -8.645 3.486 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -16.839 -11.841 5.373 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -14.557 -10.707 5.105 1.00 0.00 H new