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 152:sc= 2.55 USER MOD Set 1.2: A 13 CYS SG : rot -41:sc= 1.81 USER MOD Set 1.3: A 15 SER OG : rot 87:sc= 1.37 USER MOD Set 1.4: A 26 HIS : no HE2:sc= 0.391 K(o=3.5,f=1.6) USER MOD Set 1.5: A 30 HIS : no HE2:sc= -2.65 K(o=3.5,f=2.6) 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 -4.642 2.407 1.112 1.00 0.00 N ATOM 107 CA VAL A 9 -3.559 2.878 0.274 1.00 0.00 C ATOM 108 C VAL A 9 -2.232 2.555 0.951 1.00 0.00 C ATOM 109 O VAL A 9 -2.131 2.595 2.182 1.00 0.00 O ATOM 110 CB VAL A 9 -3.660 4.399 0.004 1.00 0.00 C ATOM 111 CG1 VAL A 9 -3.380 5.204 1.261 1.00 0.00 C ATOM 112 CG2 VAL A 9 -2.730 4.814 -1.121 1.00 0.00 C ATOM 0 HA VAL A 9 -3.624 2.372 -0.689 1.00 0.00 H new ATOM 0 HB VAL A 9 -4.683 4.611 -0.305 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.459 6.268 1.037 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -4.105 4.940 2.031 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -2.374 4.982 1.619 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -2.820 5.887 -1.291 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.702 4.575 -0.850 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.999 4.279 -2.032 1.00 0.00 H new ATOM 122 N CYS A 10 -1.262 2.131 0.159 1.00 0.00 N ATOM 123 CA CYS A 10 0.014 1.690 0.682 1.00 0.00 C ATOM 124 C CYS A 10 0.646 2.772 1.530 1.00 0.00 C ATOM 125 O CYS A 10 0.750 3.930 1.123 1.00 0.00 O ATOM 126 CB CYS A 10 0.945 1.310 -0.464 1.00 0.00 C ATOM 127 SG CYS A 10 2.622 0.795 0.033 1.00 0.00 S ATOM 0 H CYS A 10 -1.338 2.084 -0.857 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.153 0.815 1.310 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.486 0.499 -1.029 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.029 2.161 -1.139 1.00 0.00 H new ATOM 0 HG CYS A 10 3.106 -0.022 -0.855 1.00 0.00 H new ATOM 131 N ARG A 11 1.085 2.367 2.700 1.00 0.00 N ATOM 132 CA ARG A 11 1.744 3.260 3.622 1.00 0.00 C ATOM 133 C ARG A 11 3.105 3.696 3.085 1.00 0.00 C ATOM 134 O ARG A 11 3.567 4.798 3.382 1.00 0.00 O ATOM 135 CB ARG A 11 1.851 2.611 5.008 1.00 0.00 C ATOM 136 CG ARG A 11 2.487 1.229 5.015 1.00 0.00 C ATOM 137 CD ARG A 11 2.425 0.605 6.404 1.00 0.00 C ATOM 138 NE ARG A 11 3.179 1.375 7.395 1.00 0.00 N ATOM 139 CZ ARG A 11 4.510 1.450 7.421 1.00 0.00 C ATOM 140 NH1 ARG A 11 5.237 0.651 6.651 1.00 0.00 N ATOM 141 NH2 ARG A 11 5.116 2.285 8.248 1.00 0.00 N ATOM 0 H ARG A 11 0.995 1.409 3.038 1.00 0.00 H new ATOM 0 HA ARG A 11 1.142 4.163 3.726 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.431 3.266 5.657 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.852 2.539 5.439 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.974 0.585 4.300 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.525 1.301 4.691 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.384 0.531 6.720 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.818 -0.411 6.361 1.00 0.00 H new ATOM 0 HE ARG A 11 2.655 1.884 8.107 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.778 -0.022 6.038 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.255 0.710 6.672 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.565 2.876 8.870 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.135 2.338 8.264 1.00 0.00 H new ATOM 152 N ILE A 12 3.751 2.834 2.299 1.00 0.00 N ATOM 153 CA ILE A 12 5.060 3.169 1.747 1.00 0.00 C ATOM 154 C ILE A 12 4.944 3.992 0.466 1.00 0.00 C ATOM 155 O ILE A 12 5.460 5.108 0.396 1.00 0.00 O ATOM 156 CB ILE A 12 5.914 1.921 1.459 1.00 0.00 C ATOM 157 CG1 ILE A 12 5.998 1.030 2.696 1.00 0.00 C ATOM 158 CG2 ILE A 12 7.314 2.341 1.023 1.00 0.00 C ATOM 159 CD1 ILE A 12 6.612 1.711 3.898 1.00 0.00 C ATOM 0 H ILE A 12 3.396 1.915 2.035 1.00 0.00 H new ATOM 0 HA ILE A 12 5.555 3.763 2.515 1.00 0.00 H new ATOM 0 HB ILE A 12 5.442 1.354 0.656 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.996 0.689 2.956 1.00 0.00 H new ATOM 0 HG13 ILE A 12 6.583 0.143 2.454 1.00 0.00 H new ATOM 0 HG21 ILE A 12 7.914 1.454 0.821 1.00 0.00 H new ATOM 0 HG22 ILE A 12 7.247 2.947 0.120 1.00 0.00 H new ATOM 0 HG23 ILE A 12 7.783 2.923 1.817 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.637 1.015 4.737 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.627 2.027 3.658 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.015 2.582 4.167 1.00 0.00 H new ATOM 170 N CYS A 13 4.199 3.495 -0.521 1.00 0.00 N ATOM 171 CA CYS A 13 3.971 4.274 -1.728 1.00 0.00 C ATOM 172 C CYS A 13 2.590 4.918 -1.673 1.00 0.00 C ATOM 173 O CYS A 13 2.262 5.588 -0.697 1.00 0.00 O ATOM 174 CB CYS A 13 4.208 3.463 -3.033 1.00 0.00 C ATOM 175 SG CYS A 13 3.108 2.036 -3.351 1.00 0.00 S ATOM 0 H CYS A 13 3.754 2.577 -0.507 1.00 0.00 H new ATOM 0 HA CYS A 13 4.717 5.068 -1.761 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.122 4.149 -3.876 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.236 3.100 -3.022 1.00 0.00 H new ATOM 0 HG CYS A 13 2.905 1.389 -2.242 1.00 0.00 H new ATOM 179 N LEU A 14 1.779 4.669 -2.686 1.00 0.00 N ATOM 180 CA LEU A 14 0.412 5.180 -2.741 1.00 0.00 C ATOM 181 C LEU A 14 -0.452 4.297 -3.624 1.00 0.00 C ATOM 182 O LEU A 14 -1.400 4.765 -4.255 1.00 0.00 O ATOM 183 CB LEU A 14 0.371 6.625 -3.266 1.00 0.00 C ATOM 184 CG LEU A 14 0.895 7.700 -2.309 1.00 0.00 C ATOM 185 CD1 LEU A 14 0.903 9.059 -2.988 1.00 0.00 C ATOM 186 CD2 LEU A 14 0.038 7.747 -1.051 1.00 0.00 C ATOM 0 H LEU A 14 2.045 4.108 -3.495 1.00 0.00 H new ATOM 0 HA LEU A 14 0.021 5.171 -1.724 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.951 6.673 -4.188 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.660 6.868 -3.525 1.00 0.00 H new ATOM 0 HG LEU A 14 1.918 7.446 -2.030 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.278 9.811 -2.293 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.547 9.023 -3.866 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.111 9.320 -3.292 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.421 8.515 -0.379 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.992 7.981 -1.321 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.071 6.779 -0.552 1.00 0.00 H new ATOM 197 N SER A 15 -0.212 3.002 -3.555 1.00 0.00 N ATOM 198 CA SER A 15 -1.067 2.046 -4.227 1.00 0.00 C ATOM 199 C SER A 15 -2.229 1.672 -3.306 1.00 0.00 C ATOM 200 O SER A 15 -2.007 1.179 -2.206 1.00 0.00 O ATOM 201 CB SER A 15 -0.256 0.805 -4.591 1.00 0.00 C ATOM 202 OG SER A 15 0.863 1.140 -5.397 1.00 0.00 O ATOM 0 H SER A 15 0.567 2.589 -3.041 1.00 0.00 H new ATOM 0 HA SER A 15 -1.467 2.485 -5.141 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.083 0.310 -3.681 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.891 0.096 -5.122 1.00 0.00 H new ATOM 0 HG SER A 15 1.618 1.385 -4.823 1.00 0.00 H new ATOM 207 N ALA A 16 -3.456 1.899 -3.746 1.00 0.00 N ATOM 208 CA ALA A 16 -4.622 1.562 -2.934 1.00 0.00 C ATOM 209 C ALA A 16 -5.074 0.129 -3.197 1.00 0.00 C ATOM 210 O ALA A 16 -5.154 -0.298 -4.348 1.00 0.00 O ATOM 211 CB ALA A 16 -5.760 2.537 -3.192 1.00 0.00 C ATOM 0 H ALA A 16 -3.673 2.312 -4.653 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.335 1.641 -1.886 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.618 2.266 -2.576 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.437 3.547 -2.941 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.042 2.497 -4.244 1.00 0.00 H new ATOM 217 N PHE A 17 -5.375 -0.604 -2.134 1.00 0.00 N ATOM 218 CA PHE A 17 -5.831 -1.987 -2.251 1.00 0.00 C ATOM 219 C PHE A 17 -7.129 -2.175 -1.486 1.00 0.00 C ATOM 220 O PHE A 17 -7.409 -1.434 -0.557 1.00 0.00 O ATOM 221 CB PHE A 17 -4.795 -2.987 -1.723 1.00 0.00 C ATOM 222 CG PHE A 17 -3.466 -2.950 -2.426 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.601 -1.882 -2.264 1.00 0.00 C ATOM 224 CD2 PHE A 17 -3.087 -3.987 -3.260 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.386 -1.850 -2.915 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.873 -3.961 -3.916 1.00 0.00 C ATOM 227 CZ PHE A 17 -1.021 -2.892 -3.743 1.00 0.00 C ATOM 0 H PHE A 17 -5.312 -0.264 -1.175 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.983 -2.182 -3.313 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.634 -2.796 -0.662 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.206 -3.993 -1.807 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.881 -1.062 -1.619 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.750 -4.828 -3.399 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.721 -1.010 -2.777 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.591 -4.778 -4.564 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.070 -2.870 -4.254 1.00 0.00 H new ATOM 236 N THR A 18 -7.912 -3.165 -1.871 1.00 0.00 N ATOM 237 CA THR A 18 -9.164 -3.446 -1.186 1.00 0.00 C ATOM 238 C THR A 18 -8.926 -4.086 0.181 1.00 0.00 C ATOM 239 O THR A 18 -9.598 -3.765 1.161 1.00 0.00 O ATOM 240 CB THR A 18 -10.071 -4.362 -2.021 1.00 0.00 C ATOM 241 OG1 THR A 18 -9.352 -5.540 -2.419 1.00 0.00 O ATOM 242 CG2 THR A 18 -10.607 -3.636 -3.245 1.00 0.00 C ATOM 0 H THR A 18 -7.706 -3.788 -2.652 1.00 0.00 H new ATOM 0 HA THR A 18 -9.661 -2.486 -1.046 1.00 0.00 H new ATOM 0 HB THR A 18 -10.920 -4.653 -1.402 1.00 0.00 H new ATOM 0 HG1 THR A 18 -9.939 -6.118 -2.949 1.00 0.00 H new ATOM 0 HG21 THR A 18 -11.246 -4.309 -3.817 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.186 -2.768 -2.929 1.00 0.00 H new ATOM 0 HG23 THR A 18 -9.774 -3.310 -3.868 1.00 0.00 H new ATOM 250 N THR A 19 -8.027 -5.051 0.221 1.00 0.00 N ATOM 251 CA THR A 19 -7.765 -5.795 1.437 1.00 0.00 C ATOM 252 C THR A 19 -6.334 -5.576 1.901 1.00 0.00 C ATOM 253 O THR A 19 -5.413 -5.500 1.082 1.00 0.00 O ATOM 254 CB THR A 19 -8.005 -7.309 1.242 1.00 0.00 C ATOM 255 OG1 THR A 19 -7.091 -7.831 0.272 1.00 0.00 O ATOM 256 CG2 THR A 19 -9.433 -7.580 0.786 1.00 0.00 C ATOM 0 H THR A 19 -7.464 -5.339 -0.579 1.00 0.00 H new ATOM 0 HA THR A 19 -8.458 -5.426 2.193 1.00 0.00 H new ATOM 0 HB THR A 19 -7.843 -7.802 2.201 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.250 -8.791 0.157 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.576 -8.653 0.656 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.131 -7.209 1.536 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.615 -7.072 -0.161 1.00 0.00 H new ATOM 346 N HIS A 26 2.115 -7.090 -1.354 1.00 0.00 N ATOM 347 CA HIS A 26 2.676 -5.937 -2.055 1.00 0.00 C ATOM 348 C HIS A 26 3.937 -5.415 -1.359 1.00 0.00 C ATOM 349 O HIS A 26 4.849 -4.914 -2.011 1.00 0.00 O ATOM 350 CB HIS A 26 1.616 -4.826 -2.097 1.00 0.00 C ATOM 351 CG HIS A 26 2.141 -3.485 -2.516 1.00 0.00 C ATOM 352 ND1 HIS A 26 2.493 -3.138 -3.803 1.00 0.00 N ATOM 353 CD2 HIS A 26 2.465 -2.426 -1.741 1.00 0.00 C ATOM 354 CE1 HIS A 26 3.017 -1.898 -3.758 1.00 0.00 C ATOM 355 NE2 HIS A 26 3.015 -1.431 -2.522 1.00 0.00 N ATOM 0 HA HIS A 26 2.955 -6.243 -3.063 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.823 -5.123 -2.783 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.165 -4.734 -1.109 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.378 -3.715 -4.636 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.316 -2.368 -0.673 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.389 -1.358 -4.616 1.00 0.00 H new ATOM 362 N LEU A 27 3.869 -5.348 -0.035 1.00 0.00 N ATOM 363 CA LEU A 27 4.873 -4.665 0.782 1.00 0.00 C ATOM 364 C LEU A 27 6.313 -5.071 0.447 1.00 0.00 C ATOM 365 O LEU A 27 7.226 -4.250 0.566 1.00 0.00 O ATOM 366 CB LEU A 27 4.585 -4.930 2.264 1.00 0.00 C ATOM 367 CG LEU A 27 5.480 -4.184 3.251 1.00 0.00 C ATOM 368 CD1 LEU A 27 5.322 -2.682 3.079 1.00 0.00 C ATOM 369 CD2 LEU A 27 5.147 -4.596 4.674 1.00 0.00 C ATOM 0 H LEU A 27 3.114 -5.767 0.508 1.00 0.00 H new ATOM 0 HA LEU A 27 4.796 -3.601 0.558 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.548 -4.664 2.468 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.682 -6.000 2.449 1.00 0.00 H new ATOM 0 HG LEU A 27 6.519 -4.445 3.048 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.966 -2.165 3.790 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.602 -2.401 2.064 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.284 -2.402 3.260 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.791 -4.058 5.369 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.105 -4.358 4.887 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.305 -5.668 4.789 1.00 0.00 H new ATOM 380 N LYS A 28 6.527 -6.350 0.147 1.00 0.00 N ATOM 381 CA LYS A 28 7.879 -6.884 -0.059 1.00 0.00 C ATOM 382 C LYS A 28 8.674 -6.090 -1.105 1.00 0.00 C ATOM 383 O LYS A 28 9.904 -6.038 -1.044 1.00 0.00 O ATOM 384 CB LYS A 28 7.833 -8.367 -0.453 1.00 0.00 C ATOM 385 CG LYS A 28 7.177 -8.644 -1.795 1.00 0.00 C ATOM 386 CD LYS A 28 7.241 -10.125 -2.134 1.00 0.00 C ATOM 387 CE LYS A 28 6.689 -10.421 -3.517 1.00 0.00 C ATOM 388 NZ LYS A 28 6.813 -11.861 -3.859 1.00 0.00 N ATOM 0 H LYS A 28 5.783 -7.040 0.040 1.00 0.00 H new ATOM 0 HA LYS A 28 8.397 -6.782 0.895 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.851 -8.756 -0.474 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.297 -8.918 0.320 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.138 -8.317 -1.771 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.675 -8.067 -2.574 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.275 -10.465 -2.077 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.678 -10.691 -1.391 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.641 -10.125 -3.562 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.221 -9.824 -4.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.426 -12.026 -4.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.815 -12.137 -3.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.284 -12.429 -3.167 1.00 0.00 H new ATOM 398 N VAL A 29 7.975 -5.522 -2.084 1.00 0.00 N ATOM 399 CA VAL A 29 8.624 -4.781 -3.167 1.00 0.00 C ATOM 400 C VAL A 29 9.493 -3.645 -2.629 1.00 0.00 C ATOM 401 O VAL A 29 10.518 -3.301 -3.220 1.00 0.00 O ATOM 402 CB VAL A 29 7.608 -4.199 -4.181 1.00 0.00 C ATOM 403 CG1 VAL A 29 6.748 -5.301 -4.774 1.00 0.00 C ATOM 404 CG2 VAL A 29 6.738 -3.120 -3.547 1.00 0.00 C ATOM 0 H VAL A 29 6.958 -5.560 -2.152 1.00 0.00 H new ATOM 0 HA VAL A 29 9.252 -5.506 -3.684 1.00 0.00 H new ATOM 0 HB VAL A 29 8.177 -3.733 -4.986 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.042 -4.869 -5.483 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.384 -6.022 -5.288 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.200 -5.804 -3.977 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.038 -2.735 -4.288 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.184 -3.545 -2.710 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.370 -2.307 -3.188 1.00 0.00 H new ATOM 414 N HIS A 30 9.048 -3.030 -1.534 1.00 0.00 N ATOM 415 CA HIS A 30 9.742 -1.888 -0.947 1.00 0.00 C ATOM 416 C HIS A 30 10.967 -2.315 -0.142 1.00 0.00 C ATOM 417 O HIS A 30 11.283 -1.719 0.892 1.00 0.00 O ATOM 418 CB HIS A 30 8.782 -1.084 -0.066 1.00 0.00 C ATOM 419 CG HIS A 30 7.644 -0.456 -0.820 1.00 0.00 C ATOM 420 ND1 HIS A 30 7.802 0.488 -1.815 1.00 0.00 N ATOM 421 CD2 HIS A 30 6.306 -0.644 -0.694 1.00 0.00 C ATOM 422 CE1 HIS A 30 6.577 0.837 -2.248 1.00 0.00 C ATOM 423 NE2 HIS A 30 5.637 0.180 -1.595 1.00 0.00 N ATOM 0 H HIS A 30 8.204 -3.307 -1.034 1.00 0.00 H new ATOM 0 HA HIS A 30 10.093 -1.260 -1.766 1.00 0.00 H new ATOM 0 HB2 HIS A 30 8.376 -1.740 0.705 1.00 0.00 H new ATOM 0 HB3 HIS A 30 9.343 -0.301 0.445 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.689 0.855 -2.160 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.834 -1.326 -0.003 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.388 1.560 -3.028 1.00 0.00 H new