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 34:sc= 0.823 USER MOD Single : A 27 LYS NZ :NH3+ -156:sc= -1.27 (180deg=-2.74!) USER MOD Single : A 28 SER OG : rot 87:sc= 0.12 USER MOD Single : A 33 HIS : no HD1:sc= -3.5 K(o=-3.5,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 110 N THR A 19 3.475 -2.035 1.008 1.00 0.00 N ATOM 111 CA THR A 19 2.076 -1.539 1.148 1.00 0.00 C ATOM 112 C THR A 19 1.122 -2.397 0.316 1.00 0.00 C ATOM 113 O THR A 19 0.129 -2.890 0.812 1.00 0.00 O ATOM 114 CB THR A 19 2.105 -0.106 0.618 1.00 0.00 C ATOM 115 OG1 THR A 19 3.437 0.381 0.647 1.00 0.00 O ATOM 116 CG2 THR A 19 1.213 0.781 1.488 1.00 0.00 C ATOM 0 HA THR A 19 1.727 -1.585 2.179 1.00 0.00 H new ATOM 0 HB THR A 19 1.736 -0.090 -0.408 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.059 -0.356 0.469 1.00 0.00 H new ATOM 0 HG21 THR A 19 1.235 1.803 1.109 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.190 0.406 1.461 1.00 0.00 H new ATOM 0 HG23 THR A 19 1.578 0.768 2.515 1.00 0.00 H new ATOM 124 N LEU A 20 1.411 -2.584 -0.946 1.00 0.00 N ATOM 125 CA LEU A 20 0.511 -3.419 -1.791 1.00 0.00 C ATOM 126 C LEU A 20 0.124 -4.678 -1.019 1.00 0.00 C ATOM 127 O LEU A 20 -1.027 -5.064 -0.968 1.00 0.00 O ATOM 128 CB LEU A 20 1.331 -3.768 -3.032 1.00 0.00 C ATOM 129 CG LEU A 20 1.548 -2.507 -3.870 1.00 0.00 C ATOM 130 CD1 LEU A 20 2.472 -2.827 -5.045 1.00 0.00 C ATOM 131 CD2 LEU A 20 0.202 -2.007 -4.400 1.00 0.00 C ATOM 0 H LEU A 20 2.225 -2.197 -1.424 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.412 -2.906 -2.062 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.291 -4.193 -2.739 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.814 -4.525 -3.622 1.00 0.00 H new ATOM 0 HG LEU A 20 2.003 -1.734 -3.250 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.626 -1.928 -5.642 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.431 -3.181 -4.668 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.018 -3.600 -5.665 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.357 -1.108 -4.997 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.255 -2.779 -5.019 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.456 -1.777 -3.562 1.00 0.00 H new ATOM 143 N GLU A 21 1.080 -5.307 -0.391 1.00 0.00 N ATOM 144 CA GLU A 21 0.773 -6.524 0.408 1.00 0.00 C ATOM 145 C GLU A 21 0.081 -6.101 1.703 1.00 0.00 C ATOM 146 O GLU A 21 -0.700 -6.832 2.279 1.00 0.00 O ATOM 147 CB GLU A 21 2.130 -7.163 0.699 1.00 0.00 C ATOM 148 CG GLU A 21 1.926 -8.483 1.445 1.00 0.00 C ATOM 149 CD GLU A 21 3.287 -9.131 1.713 1.00 0.00 C ATOM 150 OE1 GLU A 21 4.278 -8.597 1.240 1.00 0.00 O ATOM 151 OE2 GLU A 21 3.314 -10.149 2.384 1.00 0.00 O ATOM 0 H GLU A 21 2.061 -5.029 -0.398 1.00 0.00 H new ATOM 0 HA GLU A 21 0.112 -7.221 -0.108 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.668 -7.339 -0.233 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.741 -6.487 1.296 1.00 0.00 H new ATOM 0 HG2 GLU A 21 1.404 -8.305 2.385 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.301 -9.154 0.855 1.00 0.00 H new ATOM 158 N LEU A 22 0.357 -4.906 2.151 1.00 0.00 N ATOM 159 CA LEU A 22 -0.284 -4.403 3.396 1.00 0.00 C ATOM 160 C LEU A 22 -1.789 -4.253 3.171 1.00 0.00 C ATOM 161 O LEU A 22 -2.591 -4.524 4.041 1.00 0.00 O ATOM 162 CB LEU A 22 0.367 -3.039 3.641 1.00 0.00 C ATOM 163 CG LEU A 22 -0.114 -2.467 4.976 1.00 0.00 C ATOM 164 CD1 LEU A 22 -1.564 -2.002 4.841 1.00 0.00 C ATOM 165 CD2 LEU A 22 -0.016 -3.544 6.055 1.00 0.00 C ATOM 0 H LEU A 22 1.003 -4.255 1.704 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.152 -5.074 4.245 1.00 0.00 H new ATOM 0 HB2 LEU A 22 1.452 -3.140 3.648 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.116 -2.355 2.830 1.00 0.00 H new ATOM 0 HG LEU A 22 0.510 -1.618 5.255 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.906 -1.595 5.793 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.629 -1.232 4.072 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.193 -2.847 4.562 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.358 -3.138 7.007 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.639 -4.394 5.778 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.020 -3.870 6.151 1.00 0.00 H new ATOM 177 N LEU A 23 -2.175 -3.828 1.998 1.00 0.00 N ATOM 178 CA LEU A 23 -3.627 -3.665 1.704 1.00 0.00 C ATOM 179 C LEU A 23 -4.180 -4.945 1.075 1.00 0.00 C ATOM 180 O LEU A 23 -5.371 -5.184 1.080 1.00 0.00 O ATOM 181 CB LEU A 23 -3.707 -2.502 0.718 1.00 0.00 C ATOM 182 CG LEU A 23 -3.274 -1.207 1.414 1.00 0.00 C ATOM 183 CD1 LEU A 23 -3.292 -0.058 0.404 1.00 0.00 C ATOM 184 CD2 LEU A 23 -4.239 -0.890 2.558 1.00 0.00 C ATOM 0 H LEU A 23 -1.547 -3.587 1.231 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.213 -3.472 2.603 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.066 -2.696 -0.142 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.725 -2.401 0.341 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.267 -1.330 1.813 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.984 0.864 0.897 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.605 -0.280 -0.412 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.300 0.062 0.007 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.929 0.031 3.051 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.247 -0.767 2.161 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.230 -1.708 3.279 1.00 0.00 H new ATOM 196 N GLU A 24 -3.325 -5.779 0.543 1.00 0.00 N ATOM 197 CA GLU A 24 -3.818 -7.044 -0.069 1.00 0.00 C ATOM 198 C GLU A 24 -4.757 -7.736 0.917 1.00 0.00 C ATOM 199 O GLU A 24 -5.617 -8.507 0.540 1.00 0.00 O ATOM 200 CB GLU A 24 -2.568 -7.888 -0.319 1.00 0.00 C ATOM 201 CG GLU A 24 -1.967 -7.515 -1.678 1.00 0.00 C ATOM 202 CD GLU A 24 -2.508 -8.460 -2.752 1.00 0.00 C ATOM 203 OE1 GLU A 24 -3.301 -9.323 -2.411 1.00 0.00 O ATOM 204 OE2 GLU A 24 -2.121 -8.305 -3.899 1.00 0.00 O ATOM 0 H GLU A 24 -2.315 -5.639 0.507 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.371 -6.883 -0.994 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.838 -7.720 0.473 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.821 -8.948 -0.299 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.216 -6.484 -1.927 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.880 -7.579 -1.637 1.00 0.00 H new ATOM 211 N GLU A 25 -4.609 -7.445 2.180 1.00 0.00 N ATOM 212 CA GLU A 25 -5.504 -8.060 3.198 1.00 0.00 C ATOM 213 C GLU A 25 -6.839 -7.320 3.178 1.00 0.00 C ATOM 214 O GLU A 25 -7.884 -7.879 3.449 1.00 0.00 O ATOM 215 CB GLU A 25 -4.792 -7.863 4.539 1.00 0.00 C ATOM 216 CG GLU A 25 -3.411 -8.520 4.485 1.00 0.00 C ATOM 217 CD GLU A 25 -3.568 -10.019 4.226 1.00 0.00 C ATOM 218 OE1 GLU A 25 -4.677 -10.510 4.357 1.00 0.00 O ATOM 219 OE2 GLU A 25 -2.577 -10.651 3.899 1.00 0.00 O ATOM 0 H GLU A 25 -3.905 -6.807 2.551 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.701 -9.116 3.014 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -4.692 -6.800 4.757 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.383 -8.300 5.344 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -2.811 -8.065 3.697 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -2.882 -8.356 5.424 1.00 0.00 H new ATOM 226 N LEU A 26 -6.806 -6.060 2.837 1.00 0.00 N ATOM 227 CA LEU A 26 -8.060 -5.266 2.769 1.00 0.00 C ATOM 228 C LEU A 26 -8.779 -5.573 1.455 1.00 0.00 C ATOM 229 O LEU A 26 -9.992 -5.597 1.386 1.00 0.00 O ATOM 230 CB LEU A 26 -7.599 -3.810 2.807 1.00 0.00 C ATOM 231 CG LEU A 26 -7.156 -3.455 4.228 1.00 0.00 C ATOM 232 CD1 LEU A 26 -6.462 -2.091 4.221 1.00 0.00 C ATOM 233 CD2 LEU A 26 -8.380 -3.402 5.144 1.00 0.00 C ATOM 0 H LEU A 26 -5.957 -5.546 2.602 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.754 -5.490 3.579 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.775 -3.659 2.109 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.409 -3.152 2.491 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.462 -4.212 4.593 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.146 -1.838 5.233 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.590 -2.130 3.568 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.155 -1.332 3.857 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.066 -3.149 6.157 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.074 -2.645 4.780 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.873 -4.374 5.149 1.00 0.00 H new ATOM 245 N LYS A 27 -8.032 -5.822 0.411 1.00 0.00 N ATOM 246 CA LYS A 27 -8.662 -6.145 -0.899 1.00 0.00 C ATOM 247 C LYS A 27 -9.464 -7.437 -0.770 1.00 0.00 C ATOM 248 O LYS A 27 -10.607 -7.515 -1.178 1.00 0.00 O ATOM 249 CB LYS A 27 -7.495 -6.347 -1.863 1.00 0.00 C ATOM 250 CG LYS A 27 -8.019 -6.463 -3.295 1.00 0.00 C ATOM 251 CD LYS A 27 -7.059 -7.327 -4.117 1.00 0.00 C ATOM 252 CE LYS A 27 -7.684 -8.703 -4.357 1.00 0.00 C ATOM 253 NZ LYS A 27 -7.910 -9.264 -2.996 1.00 0.00 N ATOM 0 H LYS A 27 -7.012 -5.815 0.411 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.341 -5.364 -1.241 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.800 -5.511 -1.787 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.941 -7.247 -1.595 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.015 -6.905 -3.295 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.110 -5.473 -3.743 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.843 -6.843 -5.070 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.110 -7.434 -3.592 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.619 -8.621 -4.911 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.022 -9.341 -4.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.941 -10.302 -3.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.134 -8.973 -2.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.812 -8.909 -2.620 1.00 0.00 H new ATOM 267 N SER A 28 -8.874 -8.451 -0.198 1.00 0.00 N ATOM 268 CA SER A 28 -9.609 -9.734 -0.036 1.00 0.00 C ATOM 269 C SER A 28 -10.912 -9.466 0.705 1.00 0.00 C ATOM 270 O SER A 28 -11.938 -10.050 0.417 1.00 0.00 O ATOM 271 CB SER A 28 -8.685 -10.632 0.789 1.00 0.00 C ATOM 272 OG SER A 28 -7.548 -10.977 0.013 1.00 0.00 O ATOM 0 H SER A 28 -7.920 -8.446 0.162 1.00 0.00 H new ATOM 0 HA SER A 28 -9.860 -10.203 -0.987 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.376 -10.117 1.698 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.215 -11.533 1.098 1.00 0.00 H new ATOM 0 HG SER A 28 -6.863 -10.282 0.109 1.00 0.00 H new ATOM 278 N GLU A 29 -10.887 -8.560 1.642 1.00 0.00 N ATOM 279 CA GLU A 29 -12.131 -8.229 2.380 1.00 0.00 C ATOM 280 C GLU A 29 -13.116 -7.609 1.395 1.00 0.00 C ATOM 281 O GLU A 29 -14.218 -8.085 1.211 1.00 0.00 O ATOM 282 CB GLU A 29 -11.710 -7.213 3.442 1.00 0.00 C ATOM 283 CG GLU A 29 -10.949 -7.928 4.559 1.00 0.00 C ATOM 284 CD GLU A 29 -10.439 -6.894 5.565 1.00 0.00 C ATOM 285 OE1 GLU A 29 -10.446 -5.721 5.231 1.00 0.00 O ATOM 286 OE2 GLU A 29 -10.049 -7.293 6.650 1.00 0.00 O ATOM 0 H GLU A 29 -10.059 -8.037 1.926 1.00 0.00 H new ATOM 0 HA GLU A 29 -12.609 -9.095 2.838 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -11.082 -6.443 2.995 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -12.588 -6.711 3.849 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -11.601 -8.646 5.057 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -10.113 -8.491 4.143 1.00 0.00 H new ATOM 293 N ALA A 30 -12.711 -6.566 0.727 1.00 0.00 N ATOM 294 CA ALA A 30 -13.617 -5.944 -0.271 1.00 0.00 C ATOM 295 C ALA A 30 -14.020 -7.014 -1.280 1.00 0.00 C ATOM 296 O ALA A 30 -15.181 -7.179 -1.599 1.00 0.00 O ATOM 297 CB ALA A 30 -12.791 -4.845 -0.937 1.00 0.00 C ATOM 0 H ALA A 30 -11.799 -6.122 0.829 1.00 0.00 H new ATOM 0 HA ALA A 30 -14.527 -5.532 0.165 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -13.397 -4.340 -1.689 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -12.471 -4.124 -0.185 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -11.915 -5.286 -1.413 1.00 0.00 H new ATOM 303 N VAL A 31 -13.065 -7.766 -1.759 1.00 0.00 N ATOM 304 CA VAL A 31 -13.400 -8.854 -2.717 1.00 0.00 C ATOM 305 C VAL A 31 -14.293 -9.868 -2.005 1.00 0.00 C ATOM 306 O VAL A 31 -15.123 -10.522 -2.604 1.00 0.00 O ATOM 307 CB VAL A 31 -12.062 -9.487 -3.097 1.00 0.00 C ATOM 308 CG1 VAL A 31 -12.313 -10.729 -3.954 1.00 0.00 C ATOM 309 CG2 VAL A 31 -11.227 -8.480 -3.889 1.00 0.00 C ATOM 0 H VAL A 31 -12.075 -7.674 -1.529 1.00 0.00 H new ATOM 0 HA VAL A 31 -13.929 -8.498 -3.601 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.524 -9.771 -2.193 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -11.360 -11.182 -4.226 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -12.908 -11.447 -3.389 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -12.851 -10.444 -4.858 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -10.273 -8.932 -4.160 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -11.763 -8.195 -4.794 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -11.049 -7.595 -3.278 1.00 0.00 H new ATOM 319 N ARG A 32 -14.129 -9.981 -0.715 1.00 0.00 N ATOM 320 CA ARG A 32 -14.961 -10.927 0.077 1.00 0.00 C ATOM 321 C ARG A 32 -16.345 -10.322 0.306 1.00 0.00 C ATOM 322 O ARG A 32 -17.334 -11.018 0.419 1.00 0.00 O ATOM 323 CB ARG A 32 -14.226 -11.067 1.411 1.00 0.00 C ATOM 324 CG ARG A 32 -13.208 -12.203 1.324 1.00 0.00 C ATOM 325 CD ARG A 32 -12.145 -12.014 2.408 1.00 0.00 C ATOM 326 NE ARG A 32 -11.237 -13.185 2.262 1.00 0.00 N ATOM 327 CZ ARG A 32 -11.438 -14.259 2.975 1.00 0.00 C ATOM 328 NH1 ARG A 32 -11.452 -14.182 4.278 1.00 0.00 N ATOM 329 NH2 ARG A 32 -11.623 -15.409 2.386 1.00 0.00 N ATOM 0 H ARG A 32 -13.447 -9.452 -0.172 1.00 0.00 H new ATOM 0 HA ARG A 32 -15.097 -11.886 -0.423 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -13.722 -10.133 1.659 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -14.939 -11.266 2.211 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -13.707 -13.164 1.451 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -12.741 -12.214 0.339 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.606 -11.076 2.273 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -12.594 -11.984 3.401 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.458 -13.148 1.605 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.306 -13.283 4.737 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -11.609 -15.021 4.837 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.610 -15.468 1.368 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -11.780 -16.248 2.944 1.00 0.00 H new ATOM 343 N HIS A 33 -16.413 -9.021 0.385 1.00 0.00 N ATOM 344 CA HIS A 33 -17.722 -8.351 0.619 1.00 0.00 C ATOM 345 C HIS A 33 -17.913 -7.204 -0.378 1.00 0.00 C ATOM 346 O HIS A 33 -17.796 -7.452 -1.565 1.00 0.00 O ATOM 347 CB HIS A 33 -17.636 -7.813 2.049 1.00 0.00 C ATOM 348 CG HIS A 33 -17.025 -8.858 2.945 1.00 0.00 C ATOM 349 ND1 HIS A 33 -17.776 -9.876 3.510 1.00 0.00 N ATOM 350 CD2 HIS A 33 -15.735 -9.060 3.374 1.00 0.00 C ATOM 351 CE1 HIS A 33 -16.940 -10.639 4.238 1.00 0.00 C ATOM 352 NE2 HIS A 33 -15.685 -10.185 4.191 1.00 0.00 N ATOM 353 OXT HIS A 33 -18.170 -6.097 0.066 1.00 0.00 O ATOM 0 H HIS A 33 -15.615 -8.392 0.297 1.00 0.00 H new ATOM 0 HA HIS A 33 -18.566 -9.028 0.487 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -17.035 -6.904 2.071 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -18.630 -7.547 2.409 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -14.889 -8.440 3.116 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -17.247 -11.513 4.793 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -14.866 -10.578 4.654 1.00 0.00 H new