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 156:sc= 1.7 USER MOD Set 1.2: A 13 CYS SG : rot -37:sc= 1.79 USER MOD Set 1.3: A 15 SER OG : rot 64:sc= 1.41 USER MOD Set 1.4: A 26 HIS : no HE2:sc= 0.388 K(o=4.4,f=2.5) USER MOD Set 1.5: A 30 HIS : no HE2:sc= -0.927 K(o=4.4,f=2.7) 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 -4.559 2.272 1.356 1.00 0.00 N ATOM 107 CA VAL A 9 -3.478 2.771 0.522 1.00 0.00 C ATOM 108 C VAL A 9 -2.124 2.481 1.176 1.00 0.00 C ATOM 109 O VAL A 9 -1.974 2.583 2.401 1.00 0.00 O ATOM 110 CB VAL A 9 -3.614 4.288 0.247 1.00 0.00 C ATOM 111 CG1 VAL A 9 -3.344 5.102 1.496 1.00 0.00 C ATOM 112 CG2 VAL A 9 -2.694 4.725 -0.877 1.00 0.00 C ATOM 0 HA VAL A 9 -3.539 2.251 -0.434 1.00 0.00 H new ATOM 0 HB VAL A 9 -4.644 4.471 -0.061 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.448 6.163 1.268 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -4.058 4.826 2.272 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -2.332 4.904 1.848 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -2.811 5.795 -1.048 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.660 4.512 -0.605 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.949 4.182 -1.787 1.00 0.00 H new ATOM 122 N CYS A 10 -1.158 2.089 0.361 1.00 0.00 N ATOM 123 CA CYS A 10 0.172 1.756 0.834 1.00 0.00 C ATOM 124 C CYS A 10 0.823 2.950 1.516 1.00 0.00 C ATOM 125 O CYS A 10 0.771 4.075 1.011 1.00 0.00 O ATOM 126 CB CYS A 10 1.021 1.295 -0.341 1.00 0.00 C ATOM 127 SG CYS A 10 2.749 0.897 0.064 1.00 0.00 S ATOM 0 H CYS A 10 -1.276 1.993 -0.648 1.00 0.00 H new ATOM 0 HA CYS A 10 0.094 0.954 1.568 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.555 0.414 -0.782 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.013 2.075 -1.103 1.00 0.00 H new ATOM 0 HG CYS A 10 3.223 0.071 -0.821 1.00 0.00 H new ATOM 131 N ARG A 11 1.413 2.697 2.673 1.00 0.00 N ATOM 132 CA ARG A 11 2.062 3.738 3.449 1.00 0.00 C ATOM 133 C ARG A 11 3.333 4.218 2.745 1.00 0.00 C ATOM 134 O ARG A 11 3.729 5.375 2.887 1.00 0.00 O ATOM 135 CB ARG A 11 2.399 3.241 4.865 1.00 0.00 C ATOM 136 CG ARG A 11 3.492 2.184 4.909 1.00 0.00 C ATOM 137 CD ARG A 11 3.807 1.754 6.333 1.00 0.00 C ATOM 138 NE ARG A 11 5.015 0.929 6.400 1.00 0.00 N ATOM 139 CZ ARG A 11 5.490 0.390 7.524 1.00 0.00 C ATOM 140 NH1 ARG A 11 4.785 0.456 8.646 1.00 0.00 N ATOM 141 NH2 ARG A 11 6.664 -0.229 7.520 1.00 0.00 N ATOM 0 H ARG A 11 1.455 1.770 3.097 1.00 0.00 H new ATOM 0 HA ARG A 11 1.368 4.574 3.534 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.706 4.092 5.473 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.496 2.834 5.320 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.181 1.316 4.328 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.395 2.575 4.440 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.935 2.637 6.959 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.963 1.196 6.739 1.00 0.00 H new ATOM 0 HE ARG A 11 5.525 0.756 5.534 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.877 0.920 8.651 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.151 0.043 9.504 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.204 -0.293 6.657 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.026 -0.641 8.380 1.00 0.00 H new ATOM 152 N ILE A 12 4.032 3.293 2.085 1.00 0.00 N ATOM 153 CA ILE A 12 5.324 3.606 1.484 1.00 0.00 C ATOM 154 C ILE A 12 5.162 4.339 0.160 1.00 0.00 C ATOM 155 O ILE A 12 5.599 5.483 0.024 1.00 0.00 O ATOM 156 CB ILE A 12 6.178 2.341 1.256 1.00 0.00 C ATOM 157 CG1 ILE A 12 6.365 1.571 2.568 1.00 0.00 C ATOM 158 CG2 ILE A 12 7.532 2.720 0.668 1.00 0.00 C ATOM 159 CD1 ILE A 12 7.063 2.366 3.651 1.00 0.00 C ATOM 0 H ILE A 12 3.726 2.329 1.955 1.00 0.00 H new ATOM 0 HA ILE A 12 5.838 4.254 2.194 1.00 0.00 H new ATOM 0 HB ILE A 12 5.656 1.695 0.550 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.388 1.255 2.935 1.00 0.00 H new ATOM 0 HG13 ILE A 12 6.939 0.666 2.368 1.00 0.00 H new ATOM 0 HG21 ILE A 12 8.126 1.819 0.512 1.00 0.00 H new ATOM 0 HG22 ILE A 12 7.385 3.228 -0.285 1.00 0.00 H new ATOM 0 HG23 ILE A 12 8.055 3.384 1.356 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.158 1.754 4.548 1.00 0.00 H new ATOM 0 HD12 ILE A 12 8.054 2.660 3.305 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.480 3.258 3.881 1.00 0.00 H new ATOM 170 N CYS A 13 4.413 3.748 -0.764 1.00 0.00 N ATOM 171 CA CYS A 13 4.080 4.452 -1.985 1.00 0.00 C ATOM 172 C CYS A 13 2.709 5.109 -1.818 1.00 0.00 C ATOM 173 O CYS A 13 2.488 5.822 -0.840 1.00 0.00 O ATOM 174 CB CYS A 13 4.193 3.550 -3.249 1.00 0.00 C ATOM 175 SG CYS A 13 3.059 2.119 -3.380 1.00 0.00 S ATOM 0 H CYS A 13 4.034 2.804 -0.690 1.00 0.00 H new ATOM 0 HA CYS A 13 4.814 5.238 -2.159 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.040 4.180 -4.125 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.215 3.174 -3.302 1.00 0.00 H new ATOM 0 HG CYS A 13 2.893 1.588 -2.205 1.00 0.00 H new ATOM 179 N LEU A 14 1.788 4.804 -2.713 1.00 0.00 N ATOM 180 CA LEU A 14 0.409 5.283 -2.630 1.00 0.00 C ATOM 181 C LEU A 14 -0.490 4.411 -3.481 1.00 0.00 C ATOM 182 O LEU A 14 -1.428 4.894 -4.116 1.00 0.00 O ATOM 183 CB LEU A 14 0.273 6.747 -3.079 1.00 0.00 C ATOM 184 CG LEU A 14 0.761 7.803 -2.084 1.00 0.00 C ATOM 185 CD1 LEU A 14 0.640 9.196 -2.682 1.00 0.00 C ATOM 186 CD2 LEU A 14 -0.037 7.715 -0.792 1.00 0.00 C ATOM 0 H LEU A 14 1.970 4.214 -3.525 1.00 0.00 H new ATOM 0 HA LEU A 14 0.109 5.227 -1.584 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.824 6.873 -4.011 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.776 6.942 -3.300 1.00 0.00 H new ATOM 0 HG LEU A 14 1.811 7.612 -1.863 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.991 9.934 -1.960 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.244 9.257 -3.587 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.403 9.397 -2.928 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.319 8.471 -0.092 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.093 7.885 -1.004 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.090 6.725 -0.353 1.00 0.00 H new ATOM 197 N SER A 15 -0.243 3.119 -3.433 1.00 0.00 N ATOM 198 CA SER A 15 -1.075 2.164 -4.129 1.00 0.00 C ATOM 199 C SER A 15 -2.250 1.749 -3.243 1.00 0.00 C ATOM 200 O SER A 15 -2.047 1.277 -2.127 1.00 0.00 O ATOM 201 CB SER A 15 -0.229 0.954 -4.513 1.00 0.00 C ATOM 202 OG SER A 15 0.898 1.350 -5.284 1.00 0.00 O ATOM 0 H SER A 15 0.533 2.705 -2.915 1.00 0.00 H new ATOM 0 HA SER A 15 -1.480 2.616 -5.035 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.104 0.437 -3.613 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.834 0.247 -5.081 1.00 0.00 H new ATOM 0 HG SER A 15 1.486 1.912 -4.738 1.00 0.00 H new ATOM 207 N ALA A 16 -3.469 1.897 -3.743 1.00 0.00 N ATOM 208 CA ALA A 16 -4.655 1.497 -2.994 1.00 0.00 C ATOM 209 C ALA A 16 -4.985 0.027 -3.248 1.00 0.00 C ATOM 210 O ALA A 16 -4.924 -0.436 -4.388 1.00 0.00 O ATOM 211 CB ALA A 16 -5.840 2.377 -3.363 1.00 0.00 C ATOM 0 H ALA A 16 -3.664 2.291 -4.664 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.446 1.623 -1.932 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.716 2.064 -2.795 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.608 3.416 -3.130 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.046 2.282 -4.429 1.00 0.00 H new ATOM 217 N PHE A 17 -5.370 -0.692 -2.201 1.00 0.00 N ATOM 218 CA PHE A 17 -5.756 -2.098 -2.327 1.00 0.00 C ATOM 219 C PHE A 17 -7.021 -2.364 -1.526 1.00 0.00 C ATOM 220 O PHE A 17 -7.276 -1.701 -0.533 1.00 0.00 O ATOM 221 CB PHE A 17 -4.657 -3.058 -1.848 1.00 0.00 C ATOM 222 CG PHE A 17 -3.355 -2.959 -2.595 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.511 -1.875 -2.419 1.00 0.00 C ATOM 224 CD2 PHE A 17 -2.960 -3.975 -3.450 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.307 -1.803 -3.091 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.755 -3.907 -4.120 1.00 0.00 C ATOM 227 CZ PHE A 17 -0.929 -2.821 -3.942 1.00 0.00 C ATOM 0 H PHE A 17 -5.424 -0.326 -1.251 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.925 -2.282 -3.388 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.467 -2.870 -0.791 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.028 -4.080 -1.929 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.798 -1.078 -1.749 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.603 -4.831 -3.594 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.661 -0.949 -2.950 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.461 -4.706 -4.784 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.013 -2.766 -4.467 1.00 0.00 H new ATOM 236 N THR A 18 -7.833 -3.298 -1.994 1.00 0.00 N ATOM 237 CA THR A 18 -9.098 -3.616 -1.339 1.00 0.00 C ATOM 238 C THR A 18 -8.906 -4.279 0.029 1.00 0.00 C ATOM 239 O THR A 18 -9.707 -4.089 0.938 1.00 0.00 O ATOM 240 CB THR A 18 -9.975 -4.524 -2.220 1.00 0.00 C ATOM 241 OG1 THR A 18 -9.233 -5.684 -2.633 1.00 0.00 O ATOM 242 CG2 THR A 18 -10.483 -3.771 -3.441 1.00 0.00 C ATOM 0 H THR A 18 -7.640 -3.853 -2.828 1.00 0.00 H new ATOM 0 HA THR A 18 -9.600 -2.660 -1.187 1.00 0.00 H new ATOM 0 HB THR A 18 -10.834 -4.841 -1.629 1.00 0.00 H new ATOM 0 HG1 THR A 18 -9.802 -6.254 -3.191 1.00 0.00 H new ATOM 0 HG21 THR A 18 -11.100 -4.435 -4.047 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.077 -2.916 -3.120 1.00 0.00 H new ATOM 0 HG23 THR A 18 -9.636 -3.423 -4.032 1.00 0.00 H new ATOM 250 N THR A 19 -7.928 -5.160 0.139 1.00 0.00 N ATOM 251 CA THR A 19 -7.759 -5.941 1.355 1.00 0.00 C ATOM 252 C THR A 19 -6.351 -5.812 1.909 1.00 0.00 C ATOM 253 O THR A 19 -5.388 -5.640 1.154 1.00 0.00 O ATOM 254 CB THR A 19 -8.072 -7.434 1.126 1.00 0.00 C ATOM 255 OG1 THR A 19 -7.196 -7.970 0.131 1.00 0.00 O ATOM 256 CG2 THR A 19 -9.519 -7.630 0.698 1.00 0.00 C ATOM 0 H THR A 19 -7.243 -5.353 -0.591 1.00 0.00 H new ATOM 0 HA THR A 19 -8.468 -5.537 2.077 1.00 0.00 H new ATOM 0 HB THR A 19 -7.918 -7.961 2.067 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.400 -8.919 -0.008 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.712 -8.692 0.543 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.183 -7.250 1.474 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.700 -7.089 -0.231 1.00 0.00 H new ATOM 346 N HIS A 26 2.010 -6.982 -1.229 1.00 0.00 N ATOM 347 CA HIS A 26 2.600 -5.850 -1.932 1.00 0.00 C ATOM 348 C HIS A 26 3.874 -5.357 -1.243 1.00 0.00 C ATOM 349 O HIS A 26 4.814 -4.921 -1.904 1.00 0.00 O ATOM 350 CB HIS A 26 1.575 -4.708 -1.986 1.00 0.00 C ATOM 351 CG HIS A 26 2.139 -3.392 -2.429 1.00 0.00 C ATOM 352 ND1 HIS A 26 2.525 -3.090 -3.719 1.00 0.00 N ATOM 353 CD2 HIS A 26 2.463 -2.315 -1.680 1.00 0.00 C ATOM 354 CE1 HIS A 26 3.063 -1.856 -3.701 1.00 0.00 C ATOM 355 NE2 HIS A 26 3.041 -1.350 -2.481 1.00 0.00 N ATOM 0 HA HIS A 26 2.869 -6.174 -2.938 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.769 -4.991 -2.663 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.133 -4.586 -0.997 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.422 -3.691 -4.536 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.295 -2.223 -0.617 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.459 -1.348 -4.568 1.00 0.00 H new ATOM 362 N LEU A 27 3.809 -5.256 0.079 1.00 0.00 N ATOM 363 CA LEU A 27 4.853 -4.605 0.873 1.00 0.00 C ATOM 364 C LEU A 27 6.262 -5.115 0.543 1.00 0.00 C ATOM 365 O LEU A 27 7.241 -4.378 0.694 1.00 0.00 O ATOM 366 CB LEU A 27 4.565 -4.788 2.368 1.00 0.00 C ATOM 367 CG LEU A 27 5.508 -4.034 3.310 1.00 0.00 C ATOM 368 CD1 LEU A 27 5.441 -2.540 3.038 1.00 0.00 C ATOM 369 CD2 LEU A 27 5.156 -4.332 4.761 1.00 0.00 C ATOM 0 H LEU A 27 3.034 -5.621 0.633 1.00 0.00 H new ATOM 0 HA LEU A 27 4.832 -3.546 0.616 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.543 -4.465 2.567 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.615 -5.851 2.604 1.00 0.00 H new ATOM 0 HG LEU A 27 6.528 -4.372 3.128 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.116 -2.016 3.715 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.736 -2.344 2.007 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.422 -2.187 3.197 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.835 -3.789 5.419 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.131 -4.018 4.959 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.250 -5.402 4.946 1.00 0.00 H new ATOM 380 N LYS A 28 6.367 -6.392 0.179 1.00 0.00 N ATOM 381 CA LYS A 28 7.666 -7.024 -0.069 1.00 0.00 C ATOM 382 C LYS A 28 8.520 -6.235 -1.061 1.00 0.00 C ATOM 383 O LYS A 28 9.737 -6.207 -0.931 1.00 0.00 O ATOM 384 CB LYS A 28 7.488 -8.468 -0.554 1.00 0.00 C ATOM 385 CG LYS A 28 6.734 -8.603 -1.865 1.00 0.00 C ATOM 386 CD LYS A 28 6.514 -10.063 -2.216 1.00 0.00 C ATOM 387 CE LYS A 28 5.726 -10.227 -3.505 1.00 0.00 C ATOM 388 NZ LYS A 28 5.432 -11.656 -3.794 1.00 0.00 N ATOM 0 H LYS A 28 5.568 -7.012 0.049 1.00 0.00 H new ATOM 0 HA LYS A 28 8.197 -7.031 0.883 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.472 -8.924 -0.666 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.960 -9.034 0.214 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.773 -8.094 -1.790 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.293 -8.113 -2.663 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.478 -10.561 -2.315 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.983 -10.555 -1.401 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.791 -9.671 -3.433 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.290 -9.797 -4.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.893 -11.727 -4.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.324 -12.182 -3.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.872 -12.060 -3.016 1.00 0.00 H new ATOM 398 N VAL A 29 7.885 -5.640 -2.068 1.00 0.00 N ATOM 399 CA VAL A 29 8.603 -4.899 -3.111 1.00 0.00 C ATOM 400 C VAL A 29 9.493 -3.797 -2.536 1.00 0.00 C ATOM 401 O VAL A 29 10.579 -3.536 -3.052 1.00 0.00 O ATOM 402 CB VAL A 29 7.630 -4.264 -4.134 1.00 0.00 C ATOM 403 CG1 VAL A 29 6.822 -5.333 -4.849 1.00 0.00 C ATOM 404 CG2 VAL A 29 6.704 -3.265 -3.456 1.00 0.00 C ATOM 0 H VAL A 29 6.872 -5.655 -2.187 1.00 0.00 H new ATOM 0 HA VAL A 29 9.233 -5.635 -3.612 1.00 0.00 H new ATOM 0 HB VAL A 29 8.226 -3.731 -4.874 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.146 -4.862 -5.562 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.497 -6.006 -5.378 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.243 -5.900 -4.120 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.030 -2.833 -4.196 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.121 -3.773 -2.687 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.296 -2.473 -2.998 1.00 0.00 H new ATOM 414 N HIS A 30 8.998 -3.106 -1.516 1.00 0.00 N ATOM 415 CA HIS A 30 9.719 -1.980 -0.941 1.00 0.00 C ATOM 416 C HIS A 30 10.857 -2.471 -0.067 1.00 0.00 C ATOM 417 O HIS A 30 11.934 -1.878 -0.039 1.00 0.00 O ATOM 418 CB HIS A 30 8.783 -1.090 -0.114 1.00 0.00 C ATOM 419 CG HIS A 30 7.667 -0.456 -0.893 1.00 0.00 C ATOM 420 ND1 HIS A 30 7.848 0.403 -1.957 1.00 0.00 N ATOM 421 CD2 HIS A 30 6.329 -0.535 -0.702 1.00 0.00 C ATOM 422 CE1 HIS A 30 6.631 0.817 -2.360 1.00 0.00 C ATOM 423 NE2 HIS A 30 5.679 0.274 -1.624 1.00 0.00 N ATOM 0 H HIS A 30 8.102 -3.306 -1.072 1.00 0.00 H new ATOM 0 HA HIS A 30 10.124 -1.390 -1.763 1.00 0.00 H new ATOM 0 HB2 HIS A 30 8.353 -1.687 0.690 1.00 0.00 H new ATOM 0 HB3 HIS A 30 9.373 -0.303 0.355 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.742 0.676 -2.365 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.842 -1.135 0.052 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.457 1.502 -3.177 1.00 0.00 H new