USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 116 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 10 CYS SG : rot 155:sc= 2.08 USER MOD Set 1.2: A 13 CYS SG : rot -40:sc= 2.11 USER MOD Set 1.3: A 15 SER OG : rot 98:sc= 1.39 USER MOD Set 1.4: A 26 HIS : no HE2:sc= 0.314 K(o=3.5,f=1.5) USER MOD Set 1.5: A 30 HIS : no HE2:sc= -2.4 K(o=3.5,f=2.8) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 106 N VAL A 9 -4.569 2.301 1.455 1.00 0.00 N ATOM 107 CA VAL A 9 -3.568 2.771 0.525 1.00 0.00 C ATOM 108 C VAL A 9 -2.196 2.408 1.081 1.00 0.00 C ATOM 109 O VAL A 9 -2.015 2.385 2.303 1.00 0.00 O ATOM 110 CB VAL A 9 -3.668 4.293 0.305 1.00 0.00 C ATOM 111 CG1 VAL A 9 -3.197 5.059 1.528 1.00 0.00 C ATOM 112 CG2 VAL A 9 -2.899 4.713 -0.936 1.00 0.00 C ATOM 0 HA VAL A 9 -3.727 2.297 -0.443 1.00 0.00 H new ATOM 0 HB VAL A 9 -4.718 4.539 0.148 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.280 6.130 1.341 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.815 4.791 2.385 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -2.157 4.807 1.737 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -2.985 5.791 -1.070 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.849 4.444 -0.822 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.311 4.205 -1.808 1.00 0.00 H new ATOM 122 N CYS A 10 -1.272 2.032 0.212 1.00 0.00 N ATOM 123 CA CYS A 10 0.038 1.580 0.648 1.00 0.00 C ATOM 124 C CYS A 10 0.718 2.625 1.514 1.00 0.00 C ATOM 125 O CYS A 10 0.656 3.823 1.243 1.00 0.00 O ATOM 126 CB CYS A 10 0.922 1.241 -0.543 1.00 0.00 C ATOM 127 SG CYS A 10 2.619 0.751 -0.105 1.00 0.00 S ATOM 0 H CYS A 10 -1.405 2.031 -0.799 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.110 0.679 1.243 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.457 0.432 -1.106 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.966 2.106 -1.205 1.00 0.00 H new ATOM 0 HG CYS A 10 3.109 -0.003 -1.044 1.00 0.00 H new ATOM 131 N ARG A 11 1.323 2.144 2.578 1.00 0.00 N ATOM 132 CA ARG A 11 1.988 2.991 3.541 1.00 0.00 C ATOM 133 C ARG A 11 3.236 3.607 2.930 1.00 0.00 C ATOM 134 O ARG A 11 3.618 4.724 3.276 1.00 0.00 O ATOM 135 CB ARG A 11 2.353 2.169 4.777 1.00 0.00 C ATOM 136 CG ARG A 11 1.174 1.378 5.304 1.00 0.00 C ATOM 137 CD ARG A 11 1.509 0.563 6.544 1.00 0.00 C ATOM 138 NE ARG A 11 2.611 -0.376 6.323 1.00 0.00 N ATOM 139 CZ ARG A 11 2.988 -1.299 7.211 1.00 0.00 C ATOM 140 NH1 ARG A 11 2.280 -1.494 8.318 1.00 0.00 N ATOM 141 NH2 ARG A 11 4.063 -2.039 6.981 1.00 0.00 N ATOM 0 H ARG A 11 1.367 1.149 2.800 1.00 0.00 H new ATOM 0 HA ARG A 11 1.315 3.798 3.833 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.166 1.486 4.530 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.721 2.834 5.558 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.359 2.063 5.536 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.815 0.708 4.522 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.771 1.239 7.358 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.624 0.010 6.860 1.00 0.00 H new ATOM 0 HE ARG A 11 3.119 -0.322 5.440 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.444 -0.937 8.493 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.573 -2.201 8.993 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.602 -1.903 6.126 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.351 -2.744 7.659 1.00 0.00 H new ATOM 152 N ILE A 12 3.935 2.829 2.114 1.00 0.00 N ATOM 153 CA ILE A 12 5.204 3.280 1.579 1.00 0.00 C ATOM 154 C ILE A 12 5.027 4.121 0.316 1.00 0.00 C ATOM 155 O ILE A 12 5.429 5.285 0.287 1.00 0.00 O ATOM 156 CB ILE A 12 6.157 2.107 1.282 1.00 0.00 C ATOM 157 CG1 ILE A 12 6.351 1.240 2.531 1.00 0.00 C ATOM 158 CG2 ILE A 12 7.502 2.635 0.793 1.00 0.00 C ATOM 159 CD1 ILE A 12 6.916 1.994 3.715 1.00 0.00 C ATOM 0 H ILE A 12 3.647 1.897 1.814 1.00 0.00 H new ATOM 0 HA ILE A 12 5.649 3.903 2.355 1.00 0.00 H new ATOM 0 HB ILE A 12 5.714 1.490 0.500 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.392 0.805 2.813 1.00 0.00 H new ATOM 0 HG13 ILE A 12 7.017 0.412 2.288 1.00 0.00 H new ATOM 0 HG21 ILE A 12 8.168 1.797 0.586 1.00 0.00 H new ATOM 0 HG22 ILE A 12 7.356 3.216 -0.118 1.00 0.00 H new ATOM 0 HG23 ILE A 12 7.945 3.270 1.561 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.025 1.315 4.561 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.890 2.406 3.453 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.240 2.805 3.986 1.00 0.00 H new ATOM 170 N CYS A 13 4.348 3.570 -0.693 1.00 0.00 N ATOM 171 CA CYS A 13 4.053 4.348 -1.886 1.00 0.00 C ATOM 172 C CYS A 13 2.688 5.015 -1.739 1.00 0.00 C ATOM 173 O CYS A 13 2.426 5.675 -0.734 1.00 0.00 O ATOM 174 CB CYS A 13 4.184 3.525 -3.200 1.00 0.00 C ATOM 175 SG CYS A 13 3.033 2.120 -3.448 1.00 0.00 S ATOM 0 H CYS A 13 4.002 2.611 -0.705 1.00 0.00 H new ATOM 0 HA CYS A 13 4.809 5.128 -1.976 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.061 4.211 -4.038 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.201 3.137 -3.252 1.00 0.00 H new ATOM 0 HG CYS A 13 2.871 1.488 -2.324 1.00 0.00 H new ATOM 179 N LEU A 14 1.802 4.759 -2.687 1.00 0.00 N ATOM 180 CA LEU A 14 0.423 5.239 -2.626 1.00 0.00 C ATOM 181 C LEU A 14 -0.461 4.386 -3.512 1.00 0.00 C ATOM 182 O LEU A 14 -1.483 4.850 -4.023 1.00 0.00 O ATOM 183 CB LEU A 14 0.298 6.711 -3.061 1.00 0.00 C ATOM 184 CG LEU A 14 0.815 7.753 -2.070 1.00 0.00 C ATOM 185 CD1 LEU A 14 0.697 9.142 -2.663 1.00 0.00 C ATOM 186 CD2 LEU A 14 0.033 7.673 -0.768 1.00 0.00 C ATOM 0 H LEU A 14 2.014 4.213 -3.522 1.00 0.00 H new ATOM 0 HA LEU A 14 0.104 5.166 -1.586 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.834 6.837 -4.002 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.753 6.921 -3.262 1.00 0.00 H new ATOM 0 HG LEU A 14 1.865 7.547 -1.862 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.068 9.876 -1.948 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.286 9.198 -3.579 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.348 9.353 -2.890 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.411 8.420 -0.070 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.022 7.861 -0.965 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.149 6.680 -0.334 1.00 0.00 H new ATOM 197 N SER A 15 -0.132 3.109 -3.591 1.00 0.00 N ATOM 198 CA SER A 15 -0.966 2.161 -4.300 1.00 0.00 C ATOM 199 C SER A 15 -2.101 1.696 -3.390 1.00 0.00 C ATOM 200 O SER A 15 -1.857 1.225 -2.284 1.00 0.00 O ATOM 201 CB SER A 15 -0.121 0.974 -4.760 1.00 0.00 C ATOM 202 OG SER A 15 0.973 1.409 -5.557 1.00 0.00 O ATOM 0 H SER A 15 0.707 2.707 -3.172 1.00 0.00 H new ATOM 0 HA SER A 15 -1.398 2.639 -5.179 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.250 0.429 -3.892 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.740 0.282 -5.331 1.00 0.00 H new ATOM 0 HG SER A 15 1.781 1.459 -5.004 1.00 0.00 H new ATOM 207 N ALA A 16 -3.334 1.844 -3.840 1.00 0.00 N ATOM 208 CA ALA A 16 -4.485 1.447 -3.041 1.00 0.00 C ATOM 209 C ALA A 16 -4.847 -0.020 -3.279 1.00 0.00 C ATOM 210 O ALA A 16 -4.849 -0.489 -4.419 1.00 0.00 O ATOM 211 CB ALA A 16 -5.671 2.355 -3.329 1.00 0.00 C ATOM 0 H ALA A 16 -3.566 2.235 -4.753 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.219 1.552 -1.989 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.523 2.044 -2.724 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.409 3.384 -3.085 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.933 2.288 -4.385 1.00 0.00 H new ATOM 217 N PHE A 17 -5.189 -0.728 -2.208 1.00 0.00 N ATOM 218 CA PHE A 17 -5.598 -2.127 -2.306 1.00 0.00 C ATOM 219 C PHE A 17 -6.837 -2.366 -1.460 1.00 0.00 C ATOM 220 O PHE A 17 -7.005 -1.753 -0.406 1.00 0.00 O ATOM 221 CB PHE A 17 -4.499 -3.106 -1.860 1.00 0.00 C ATOM 222 CG PHE A 17 -3.214 -3.009 -2.636 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.392 -1.901 -2.525 1.00 0.00 C ATOM 224 CD2 PHE A 17 -2.839 -4.030 -3.493 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.224 -1.813 -3.250 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.669 -3.948 -4.221 1.00 0.00 C ATOM 227 CZ PHE A 17 -0.861 -2.835 -4.100 1.00 0.00 C ATOM 0 H PHE A 17 -5.191 -0.356 -1.258 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.804 -2.316 -3.360 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.284 -2.933 -0.806 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.882 -4.123 -1.944 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.670 -1.095 -1.862 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.470 -4.901 -3.593 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.592 -0.942 -3.152 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.386 -4.753 -4.884 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.054 -2.766 -4.670 1.00 0.00 H new ATOM 236 N THR A 18 -7.714 -3.224 -1.955 1.00 0.00 N ATOM 237 CA THR A 18 -8.969 -3.528 -1.287 1.00 0.00 C ATOM 238 C THR A 18 -8.766 -4.042 0.141 1.00 0.00 C ATOM 239 O THR A 18 -9.596 -3.817 1.020 1.00 0.00 O ATOM 240 CB THR A 18 -9.785 -4.555 -2.096 1.00 0.00 C ATOM 241 OG1 THR A 18 -8.990 -5.717 -2.364 1.00 0.00 O ATOM 242 CG2 THR A 18 -10.268 -3.952 -3.404 1.00 0.00 C ATOM 0 H THR A 18 -7.576 -3.729 -2.830 1.00 0.00 H new ATOM 0 HA THR A 18 -9.521 -2.590 -1.226 1.00 0.00 H new ATOM 0 HB THR A 18 -10.654 -4.841 -1.503 1.00 0.00 H new ATOM 0 HG1 THR A 18 -9.518 -6.364 -2.877 1.00 0.00 H new ATOM 0 HG21 THR A 18 -10.841 -4.696 -3.958 1.00 0.00 H new ATOM 0 HG22 THR A 18 -10.899 -3.088 -3.195 1.00 0.00 H new ATOM 0 HG23 THR A 18 -9.410 -3.639 -3.999 1.00 0.00 H new ATOM 250 N THR A 19 -7.709 -4.803 0.355 1.00 0.00 N ATOM 251 CA THR A 19 -7.476 -5.421 1.646 1.00 0.00 C ATOM 252 C THR A 19 -6.003 -5.400 2.004 1.00 0.00 C ATOM 253 O THR A 19 -5.141 -5.534 1.128 1.00 0.00 O ATOM 254 CB THR A 19 -7.960 -6.889 1.677 1.00 0.00 C ATOM 255 OG1 THR A 19 -7.274 -7.652 0.675 1.00 0.00 O ATOM 256 CG2 THR A 19 -9.460 -6.989 1.450 1.00 0.00 C ATOM 0 H THR A 19 -6.999 -5.008 -0.348 1.00 0.00 H new ATOM 0 HA THR A 19 -8.045 -4.839 2.371 1.00 0.00 H new ATOM 0 HB THR A 19 -7.738 -7.290 2.666 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.584 -8.581 0.702 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.763 -8.036 1.479 1.00 0.00 H new ATOM 0 HG22 THR A 19 -9.984 -6.438 2.231 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.710 -6.565 0.477 1.00 0.00 H new ATOM 346 N HIS A 26 2.062 -7.027 -1.415 1.00 0.00 N ATOM 347 CA HIS A 26 2.633 -5.883 -2.125 1.00 0.00 C ATOM 348 C HIS A 26 3.845 -5.313 -1.382 1.00 0.00 C ATOM 349 O HIS A 26 4.798 -4.851 -2.003 1.00 0.00 O ATOM 350 CB HIS A 26 1.568 -4.785 -2.263 1.00 0.00 C ATOM 351 CG HIS A 26 2.117 -3.455 -2.684 1.00 0.00 C ATOM 352 ND1 HIS A 26 2.536 -3.140 -3.958 1.00 0.00 N ATOM 353 CD2 HIS A 26 2.409 -2.382 -1.917 1.00 0.00 C ATOM 354 CE1 HIS A 26 3.064 -1.899 -3.915 1.00 0.00 C ATOM 355 NE2 HIS A 26 3.005 -1.406 -2.689 1.00 0.00 N ATOM 0 HA HIS A 26 2.959 -6.223 -3.108 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.822 -5.106 -2.990 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.054 -4.669 -1.309 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.461 -3.736 -4.783 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.207 -2.300 -0.859 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.478 -1.379 -4.766 1.00 0.00 H new ATOM 362 N LEU A 27 3.689 -5.165 -0.073 1.00 0.00 N ATOM 363 CA LEU A 27 4.639 -4.430 0.762 1.00 0.00 C ATOM 364 C LEU A 27 6.090 -4.842 0.524 1.00 0.00 C ATOM 365 O LEU A 27 6.995 -4.010 0.620 1.00 0.00 O ATOM 366 CB LEU A 27 4.286 -4.629 2.236 1.00 0.00 C ATOM 367 CG LEU A 27 5.168 -3.869 3.228 1.00 0.00 C ATOM 368 CD1 LEU A 27 5.037 -2.370 3.017 1.00 0.00 C ATOM 369 CD2 LEU A 27 4.802 -4.243 4.654 1.00 0.00 C ATOM 0 H LEU A 27 2.899 -5.551 0.444 1.00 0.00 H new ATOM 0 HA LEU A 27 4.558 -3.379 0.485 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.251 -4.325 2.389 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.343 -5.693 2.466 1.00 0.00 H new ATOM 0 HG LEU A 27 6.207 -4.149 3.054 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.671 -1.845 3.731 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.346 -2.117 2.003 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.999 -2.071 3.165 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.438 -3.694 5.349 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.758 -3.990 4.840 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.947 -5.314 4.798 1.00 0.00 H new ATOM 380 N LYS A 28 6.312 -6.133 0.312 1.00 0.00 N ATOM 381 CA LYS A 28 7.664 -6.672 0.181 1.00 0.00 C ATOM 382 C LYS A 28 8.492 -5.947 -0.886 1.00 0.00 C ATOM 383 O LYS A 28 9.706 -5.863 -0.754 1.00 0.00 O ATOM 384 CB LYS A 28 7.629 -8.172 -0.115 1.00 0.00 C ATOM 385 CG LYS A 28 6.916 -8.537 -1.408 1.00 0.00 C ATOM 386 CD LYS A 28 6.971 -10.034 -1.675 1.00 0.00 C ATOM 387 CE LYS A 28 6.302 -10.833 -0.570 1.00 0.00 C ATOM 388 NZ LYS A 28 6.365 -12.297 -0.828 1.00 0.00 N ATOM 0 H LYS A 28 5.572 -6.830 0.227 1.00 0.00 H new ATOM 0 HA LYS A 28 8.153 -6.505 1.141 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.652 -8.546 -0.160 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.139 -8.683 0.714 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.876 -8.214 -1.354 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.373 -8.001 -2.240 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.484 -10.251 -2.626 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.011 -10.347 -1.771 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.785 -10.611 0.382 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.260 -10.525 -0.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.898 -12.807 -0.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.882 -12.513 -1.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.359 -12.596 -0.890 1.00 0.00 H new ATOM 398 N VAL A 29 7.846 -5.465 -1.951 1.00 0.00 N ATOM 399 CA VAL A 29 8.559 -4.798 -3.046 1.00 0.00 C ATOM 400 C VAL A 29 9.438 -3.653 -2.532 1.00 0.00 C ATOM 401 O VAL A 29 10.509 -3.384 -3.076 1.00 0.00 O ATOM 402 CB VAL A 29 7.597 -4.242 -4.130 1.00 0.00 C ATOM 403 CG1 VAL A 29 6.721 -5.343 -4.696 1.00 0.00 C ATOM 404 CG2 VAL A 29 6.737 -3.107 -3.593 1.00 0.00 C ATOM 0 H VAL A 29 6.836 -5.523 -2.079 1.00 0.00 H new ATOM 0 HA VAL A 29 9.187 -5.566 -3.498 1.00 0.00 H new ATOM 0 HB VAL A 29 8.216 -3.841 -4.933 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.057 -4.926 -5.453 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.349 -6.112 -5.147 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.127 -5.783 -3.895 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.078 -2.745 -4.382 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.138 -3.468 -2.757 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.378 -2.293 -3.255 1.00 0.00 H new ATOM 414 N HIS A 30 8.961 -2.961 -1.508 1.00 0.00 N ATOM 415 CA HIS A 30 9.679 -1.825 -0.948 1.00 0.00 C ATOM 416 C HIS A 30 10.815 -2.287 -0.043 1.00 0.00 C ATOM 417 O HIS A 30 11.929 -1.761 -0.094 1.00 0.00 O ATOM 418 CB HIS A 30 8.718 -0.958 -0.132 1.00 0.00 C ATOM 419 CG HIS A 30 7.593 -0.358 -0.921 1.00 0.00 C ATOM 420 ND1 HIS A 30 7.760 0.558 -1.936 1.00 0.00 N ATOM 421 CD2 HIS A 30 6.252 -0.544 -0.806 1.00 0.00 C ATOM 422 CE1 HIS A 30 6.541 0.894 -2.391 1.00 0.00 C ATOM 423 NE2 HIS A 30 5.596 0.251 -1.732 1.00 0.00 N ATOM 0 H HIS A 30 8.075 -3.167 -1.046 1.00 0.00 H new ATOM 0 HA HIS A 30 10.097 -1.250 -1.774 1.00 0.00 H new ATOM 0 HB2 HIS A 30 8.298 -1.563 0.672 1.00 0.00 H new ATOM 0 HB3 HIS A 30 9.285 -0.154 0.337 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.650 0.917 -2.281 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.772 -1.208 -0.102 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.359 1.597 -3.190 1.00 0.00 H new