USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=8 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 154:sc= 2.1 USER MOD Set 1.2: A 13 CYS SG : rot -38:sc= 2 USER MOD Set 1.3: A 15 SER OG : rot 98:sc= 1.42 USER MOD Set 1.4: A 26 HIS : no HE2:sc= 0.301 K(o=3.9,f=1.1) USER MOD Set 1.5: A 30 HIS : no HE2:sc= -1.94 K(o=3.9,f=1.9) 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+ -167:sc= -0.0344 (180deg=-0.201) USER MOD ----------------------------------------------------------------- ATOM 106 N VAL A 9 -4.295 2.020 1.696 1.00 0.00 N ATOM 107 CA VAL A 9 -3.256 2.557 0.841 1.00 0.00 C ATOM 108 C VAL A 9 -1.877 2.217 1.400 1.00 0.00 C ATOM 109 O VAL A 9 -1.668 2.200 2.619 1.00 0.00 O ATOM 110 CB VAL A 9 -3.382 4.089 0.669 1.00 0.00 C ATOM 111 CG1 VAL A 9 -3.002 4.817 1.944 1.00 0.00 C ATOM 112 CG2 VAL A 9 -2.543 4.572 -0.500 1.00 0.00 C ATOM 0 HA VAL A 9 -3.378 2.096 -0.139 1.00 0.00 H new ATOM 0 HB VAL A 9 -4.426 4.316 0.455 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.100 5.892 1.792 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.662 4.503 2.753 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -1.970 4.580 2.204 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -2.648 5.652 -0.601 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.496 4.324 -0.324 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.882 4.087 -1.416 1.00 0.00 H new ATOM 122 N CYS A 10 -0.947 1.954 0.503 1.00 0.00 N ATOM 123 CA CYS A 10 0.409 1.635 0.875 1.00 0.00 C ATOM 124 C CYS A 10 1.075 2.811 1.576 1.00 0.00 C ATOM 125 O CYS A 10 0.939 3.962 1.162 1.00 0.00 O ATOM 126 CB CYS A 10 1.193 1.258 -0.366 1.00 0.00 C ATOM 127 SG CYS A 10 2.946 0.885 -0.078 1.00 0.00 S ATOM 0 H CYS A 10 -1.114 1.957 -0.503 1.00 0.00 H new ATOM 0 HA CYS A 10 0.393 0.795 1.570 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.722 0.389 -0.825 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.124 2.075 -1.084 1.00 0.00 H new ATOM 0 HG CYS A 10 3.377 0.084 -1.006 1.00 0.00 H new ATOM 131 N ARG A 11 1.789 2.500 2.640 1.00 0.00 N ATOM 132 CA ARG A 11 2.487 3.500 3.418 1.00 0.00 C ATOM 133 C ARG A 11 3.680 4.061 2.639 1.00 0.00 C ATOM 134 O ARG A 11 4.050 5.225 2.810 1.00 0.00 O ATOM 135 CB ARG A 11 2.943 2.899 4.754 1.00 0.00 C ATOM 136 CG ARG A 11 3.997 1.808 4.618 1.00 0.00 C ATOM 137 CD ARG A 11 4.280 1.115 5.942 1.00 0.00 C ATOM 138 NE ARG A 11 4.645 2.046 7.012 1.00 0.00 N ATOM 139 CZ ARG A 11 4.976 1.652 8.243 1.00 0.00 C ATOM 140 NH1 ARG A 11 5.201 0.368 8.486 1.00 0.00 N ATOM 141 NH2 ARG A 11 5.134 2.539 9.217 1.00 0.00 N ATOM 0 H ARG A 11 1.900 1.548 2.988 1.00 0.00 H new ATOM 0 HA ARG A 11 1.804 4.325 3.620 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.340 3.696 5.382 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.075 2.489 5.270 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.662 1.071 3.888 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.919 2.242 4.233 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.398 0.550 6.245 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.087 0.396 5.803 1.00 0.00 H new ATOM 0 HE ARG A 11 4.646 3.045 6.806 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.121 -0.315 7.733 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.454 0.064 9.426 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.002 3.533 9.028 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.387 2.227 10.155 1.00 0.00 H new ATOM 152 N ILE A 12 4.344 3.199 1.863 1.00 0.00 N ATOM 153 CA ILE A 12 5.559 3.595 1.161 1.00 0.00 C ATOM 154 C ILE A 12 5.247 4.339 -0.132 1.00 0.00 C ATOM 155 O ILE A 12 5.640 5.497 -0.292 1.00 0.00 O ATOM 156 CB ILE A 12 6.465 2.392 0.841 1.00 0.00 C ATOM 157 CG1 ILE A 12 6.786 1.602 2.113 1.00 0.00 C ATOM 158 CG2 ILE A 12 7.751 2.873 0.181 1.00 0.00 C ATOM 159 CD1 ILE A 12 7.485 2.417 3.178 1.00 0.00 C ATOM 0 H ILE A 12 4.060 2.231 1.709 1.00 0.00 H new ATOM 0 HA ILE A 12 6.090 4.262 1.840 1.00 0.00 H new ATOM 0 HB ILE A 12 5.936 1.732 0.153 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.859 1.202 2.525 1.00 0.00 H new ATOM 0 HG13 ILE A 12 7.413 0.749 1.851 1.00 0.00 H new ATOM 0 HG21 ILE A 12 8.387 2.017 -0.043 1.00 0.00 H new ATOM 0 HG22 ILE A 12 7.511 3.398 -0.743 1.00 0.00 H new ATOM 0 HG23 ILE A 12 8.276 3.549 0.856 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.679 1.789 4.048 1.00 0.00 H new ATOM 0 HD12 ILE A 12 8.429 2.795 2.786 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.852 3.255 3.469 1.00 0.00 H new ATOM 170 N CYS A 13 4.452 3.727 -1.008 1.00 0.00 N ATOM 171 CA CYS A 13 4.012 4.421 -2.202 1.00 0.00 C ATOM 172 C CYS A 13 2.640 5.044 -1.944 1.00 0.00 C ATOM 173 O CYS A 13 2.457 5.730 -0.942 1.00 0.00 O ATOM 174 CB CYS A 13 4.055 3.522 -3.467 1.00 0.00 C ATOM 175 SG CYS A 13 2.951 2.060 -3.515 1.00 0.00 S ATOM 0 H CYS A 13 4.109 2.771 -0.912 1.00 0.00 H new ATOM 0 HA CYS A 13 4.713 5.226 -2.422 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.822 4.146 -4.329 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.079 3.172 -3.595 1.00 0.00 H new ATOM 0 HG CYS A 13 2.900 1.516 -2.336 1.00 0.00 H new ATOM 179 N LEU A 14 1.671 4.731 -2.784 1.00 0.00 N ATOM 180 CA LEU A 14 0.292 5.178 -2.598 1.00 0.00 C ATOM 181 C LEU A 14 -0.649 4.289 -3.385 1.00 0.00 C ATOM 182 O LEU A 14 -1.728 4.712 -3.808 1.00 0.00 O ATOM 183 CB LEU A 14 0.093 6.641 -3.034 1.00 0.00 C ATOM 184 CG LEU A 14 0.649 7.703 -2.087 1.00 0.00 C ATOM 185 CD1 LEU A 14 0.476 9.091 -2.687 1.00 0.00 C ATOM 186 CD2 LEU A 14 -0.055 7.622 -0.739 1.00 0.00 C ATOM 0 H LEU A 14 1.812 4.159 -3.617 1.00 0.00 H new ATOM 0 HA LEU A 14 0.071 5.112 -1.533 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.558 6.775 -4.011 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.975 6.819 -3.162 1.00 0.00 H new ATOM 0 HG LEU A 14 1.713 7.518 -1.941 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.877 9.837 -2.000 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.010 9.147 -3.635 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.583 9.285 -2.855 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.349 8.383 -0.071 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.123 7.789 -0.876 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.105 6.636 -0.304 1.00 0.00 H new ATOM 197 N SER A 15 -0.292 3.021 -3.468 1.00 0.00 N ATOM 198 CA SER A 15 -1.161 2.040 -4.075 1.00 0.00 C ATOM 199 C SER A 15 -2.234 1.619 -3.074 1.00 0.00 C ATOM 200 O SER A 15 -1.923 1.088 -2.006 1.00 0.00 O ATOM 201 CB SER A 15 -0.334 0.835 -4.525 1.00 0.00 C ATOM 202 OG SER A 15 0.718 1.234 -5.395 1.00 0.00 O ATOM 0 H SER A 15 0.593 2.650 -3.122 1.00 0.00 H new ATOM 0 HA SER A 15 -1.652 2.470 -4.948 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.082 0.329 -3.654 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.978 0.117 -5.033 1.00 0.00 H new ATOM 0 HG SER A 15 1.549 1.322 -4.884 1.00 0.00 H new ATOM 207 N ALA A 16 -3.490 1.831 -3.426 1.00 0.00 N ATOM 208 CA ALA A 16 -4.595 1.434 -2.565 1.00 0.00 C ATOM 209 C ALA A 16 -5.090 0.050 -2.960 1.00 0.00 C ATOM 210 O ALA A 16 -5.387 -0.192 -4.132 1.00 0.00 O ATOM 211 CB ALA A 16 -5.722 2.450 -2.641 1.00 0.00 C ATOM 0 H ALA A 16 -3.772 2.275 -4.300 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.242 1.397 -1.534 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.539 2.136 -1.991 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.356 3.425 -2.319 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.081 2.519 -3.668 1.00 0.00 H new ATOM 217 N PHE A 17 -5.182 -0.856 -1.998 1.00 0.00 N ATOM 218 CA PHE A 17 -5.643 -2.208 -2.281 1.00 0.00 C ATOM 219 C PHE A 17 -6.991 -2.468 -1.637 1.00 0.00 C ATOM 220 O PHE A 17 -7.308 -1.902 -0.597 1.00 0.00 O ATOM 221 CB PHE A 17 -4.630 -3.272 -1.830 1.00 0.00 C ATOM 222 CG PHE A 17 -3.289 -3.169 -2.503 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.472 -2.067 -2.303 1.00 0.00 C ATOM 224 CD2 PHE A 17 -2.856 -4.171 -3.354 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.251 -1.971 -2.937 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.634 -4.080 -3.990 1.00 0.00 C ATOM 227 CZ PHE A 17 -0.832 -2.978 -3.782 1.00 0.00 C ATOM 0 H PHE A 17 -4.946 -0.682 -1.021 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.746 -2.285 -3.363 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.490 -3.191 -0.752 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.047 -4.260 -2.024 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.795 -1.275 -1.644 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.482 -5.035 -3.523 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.623 -1.108 -2.772 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.307 -4.871 -4.649 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.123 -2.903 -4.280 1.00 0.00 H new ATOM 236 N THR A 18 -7.787 -3.309 -2.283 1.00 0.00 N ATOM 237 CA THR A 18 -9.119 -3.636 -1.795 1.00 0.00 C ATOM 238 C THR A 18 -9.070 -4.312 -0.431 1.00 0.00 C ATOM 239 O THR A 18 -9.839 -3.972 0.464 1.00 0.00 O ATOM 240 CB THR A 18 -9.865 -4.550 -2.782 1.00 0.00 C ATOM 241 OG1 THR A 18 -9.060 -5.697 -3.107 1.00 0.00 O ATOM 242 CG2 THR A 18 -10.231 -3.795 -4.049 1.00 0.00 C ATOM 0 H THR A 18 -7.531 -3.779 -3.151 1.00 0.00 H new ATOM 0 HA THR A 18 -9.655 -2.692 -1.701 1.00 0.00 H new ATOM 0 HB THR A 18 -10.785 -4.886 -2.304 1.00 0.00 H new ATOM 0 HG1 THR A 18 -9.547 -6.271 -3.734 1.00 0.00 H new ATOM 0 HG21 THR A 18 -10.758 -4.463 -4.731 1.00 0.00 H new ATOM 0 HG22 THR A 18 -10.875 -2.952 -3.797 1.00 0.00 H new ATOM 0 HG23 THR A 18 -9.324 -3.428 -4.529 1.00 0.00 H new ATOM 250 N THR A 19 -8.187 -5.288 -0.287 1.00 0.00 N ATOM 251 CA THR A 19 -8.065 -6.031 0.954 1.00 0.00 C ATOM 252 C THR A 19 -6.689 -5.840 1.569 1.00 0.00 C ATOM 253 O THR A 19 -5.686 -5.738 0.856 1.00 0.00 O ATOM 254 CB THR A 19 -8.325 -7.543 0.759 1.00 0.00 C ATOM 255 OG1 THR A 19 -7.368 -8.109 -0.143 1.00 0.00 O ATOM 256 CG2 THR A 19 -9.722 -7.789 0.225 1.00 0.00 C ATOM 0 H THR A 19 -7.542 -5.584 -1.020 1.00 0.00 H new ATOM 0 HA THR A 19 -8.827 -5.635 1.626 1.00 0.00 H new ATOM 0 HB THR A 19 -8.228 -8.021 1.734 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.548 -9.066 -0.252 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.879 -8.860 0.097 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.455 -7.396 0.930 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.838 -7.288 -0.736 1.00 0.00 H new ATOM 346 N HIS A 26 2.058 -6.947 -1.074 1.00 0.00 N ATOM 347 CA HIS A 26 2.654 -5.840 -1.816 1.00 0.00 C ATOM 348 C HIS A 26 3.920 -5.307 -1.140 1.00 0.00 C ATOM 349 O HIS A 26 4.838 -4.846 -1.814 1.00 0.00 O ATOM 350 CB HIS A 26 1.628 -4.705 -1.913 1.00 0.00 C ATOM 351 CG HIS A 26 2.187 -3.411 -2.419 1.00 0.00 C ATOM 352 ND1 HIS A 26 2.551 -3.167 -3.723 1.00 0.00 N ATOM 353 CD2 HIS A 26 2.521 -2.300 -1.723 1.00 0.00 C ATOM 354 CE1 HIS A 26 3.086 -1.933 -3.770 1.00 0.00 C ATOM 355 NE2 HIS A 26 3.083 -1.374 -2.576 1.00 0.00 N ATOM 0 HA HIS A 26 2.933 -6.208 -2.803 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.817 -5.019 -2.570 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.193 -4.539 -0.927 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.436 -3.805 -4.511 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.371 -2.160 -0.663 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.467 -1.464 -4.665 1.00 0.00 H new ATOM 362 N LEU A 27 3.826 -5.131 0.167 1.00 0.00 N ATOM 363 CA LEU A 27 4.808 -4.358 0.926 1.00 0.00 C ATOM 364 C LEU A 27 6.263 -4.746 0.620 1.00 0.00 C ATOM 365 O LEU A 27 7.142 -3.882 0.608 1.00 0.00 O ATOM 366 CB LEU A 27 4.521 -4.501 2.421 1.00 0.00 C ATOM 367 CG LEU A 27 5.374 -3.625 3.335 1.00 0.00 C ATOM 368 CD1 LEU A 27 5.184 -2.154 2.986 1.00 0.00 C ATOM 369 CD2 LEU A 27 5.016 -3.883 4.790 1.00 0.00 C ATOM 0 H LEU A 27 3.071 -5.516 0.735 1.00 0.00 H new ATOM 0 HA LEU A 27 4.704 -3.318 0.617 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.471 -4.267 2.597 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.667 -5.543 2.704 1.00 0.00 H new ATOM 0 HG LEU A 27 6.424 -3.878 3.187 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.798 -1.541 3.646 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.482 -1.984 1.951 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.136 -1.883 3.111 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.630 -3.253 5.433 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.964 -3.650 4.953 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.197 -4.931 5.029 1.00 0.00 H new ATOM 380 N LYS A 28 6.528 -6.039 0.468 1.00 0.00 N ATOM 381 CA LYS A 28 7.896 -6.531 0.285 1.00 0.00 C ATOM 382 C LYS A 28 8.614 -5.886 -0.911 1.00 0.00 C ATOM 383 O LYS A 28 9.843 -5.837 -0.931 1.00 0.00 O ATOM 384 CB LYS A 28 7.933 -8.059 0.166 1.00 0.00 C ATOM 385 CG LYS A 28 7.195 -8.625 -1.031 1.00 0.00 C ATOM 386 CD LYS A 28 7.311 -10.140 -1.070 1.00 0.00 C ATOM 387 CE LYS A 28 6.594 -10.733 -2.271 1.00 0.00 C ATOM 388 NZ LYS A 28 5.148 -10.401 -2.266 1.00 0.00 N ATOM 0 H LYS A 28 5.815 -6.769 0.467 1.00 0.00 H new ATOM 0 HA LYS A 28 8.439 -6.235 1.182 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.974 -8.380 0.118 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.509 -8.490 1.073 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.145 -8.337 -0.986 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.602 -8.201 -1.949 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.363 -10.423 -1.100 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.894 -10.560 -0.155 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.050 -10.359 -3.188 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.719 -11.816 -2.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.653 -10.993 -2.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.754 -10.579 -1.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.021 -9.398 -2.511 1.00 0.00 H new ATOM 398 N VAL A 29 7.868 -5.436 -1.923 1.00 0.00 N ATOM 399 CA VAL A 29 8.486 -4.850 -3.118 1.00 0.00 C ATOM 400 C VAL A 29 9.427 -3.699 -2.752 1.00 0.00 C ATOM 401 O VAL A 29 10.463 -3.506 -3.390 1.00 0.00 O ATOM 402 CB VAL A 29 7.444 -4.344 -4.149 1.00 0.00 C ATOM 403 CG1 VAL A 29 6.530 -5.472 -4.597 1.00 0.00 C ATOM 404 CG2 VAL A 29 6.626 -3.183 -3.602 1.00 0.00 C ATOM 0 H VAL A 29 6.849 -5.465 -1.941 1.00 0.00 H new ATOM 0 HA VAL A 29 9.055 -5.657 -3.580 1.00 0.00 H new ATOM 0 HB VAL A 29 7.998 -3.981 -5.015 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.809 -5.091 -5.320 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.124 -6.260 -5.059 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.000 -5.876 -3.734 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.908 -2.858 -4.354 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.093 -3.503 -2.706 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.290 -2.355 -3.353 1.00 0.00 H new ATOM 414 N HIS A 30 9.044 -2.917 -1.750 1.00 0.00 N ATOM 415 CA HIS A 30 9.826 -1.755 -1.326 1.00 0.00 C ATOM 416 C HIS A 30 11.029 -2.160 -0.468 1.00 0.00 C ATOM 417 O HIS A 30 11.379 -1.465 0.490 1.00 0.00 O ATOM 418 CB HIS A 30 8.944 -0.789 -0.533 1.00 0.00 C ATOM 419 CG HIS A 30 7.760 -0.257 -1.285 1.00 0.00 C ATOM 420 ND1 HIS A 30 7.839 0.551 -2.401 1.00 0.00 N ATOM 421 CD2 HIS A 30 6.439 -0.402 -1.024 1.00 0.00 C ATOM 422 CE1 HIS A 30 6.582 0.869 -2.766 1.00 0.00 C ATOM 423 NE2 HIS A 30 5.705 0.312 -1.958 1.00 0.00 N ATOM 0 H HIS A 30 8.191 -3.066 -1.211 1.00 0.00 H new ATOM 0 HA HIS A 30 10.198 -1.267 -2.227 1.00 0.00 H new ATOM 0 HB2 HIS A 30 8.589 -1.296 0.364 1.00 0.00 H new ATOM 0 HB3 HIS A 30 9.555 0.051 -0.203 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.695 0.853 -2.866 1.00 0.00 H new ATOM 0 HD2 HIS A 30 6.023 -0.983 -0.215 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.328 1.496 -3.608 1.00 0.00 H new