USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 244 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 29 ASN : amide:sc= -1.82! C(o=-5!,f=-4.1!) USER MOD Set 1.2: A 34 ASN : amide:sc= -3.16! C(o=-5!,f=-4.2!) USER MOD Single : A 7 GLN : amide:sc= 1.08 K(o=1.1,f=-0.13) USER MOD Single : A 15 ASN : amide:sc= 1.12 K(o=1.1,f=-0.16) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0.212 K(o=0.21,f=-3.7!) USER MOD Single : A 24 LYS NZ :NH3+ 131:sc= 2.52 (180deg=0.829) USER MOD Single : A 35 SER OG : rot 69:sc= 1.54 USER MOD Single : A 43 HIS : no HE2:sc= 1.14 K(o=1.1,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 64 N CYS A 6 -3.942 11.848 -0.016 1.00 0.00 N ATOM 65 CA CYS A 6 -4.608 13.113 -0.416 1.00 0.00 C ATOM 66 C CYS A 6 -4.020 13.640 -1.724 1.00 0.00 C ATOM 67 O CYS A 6 -4.718 13.888 -2.703 1.00 0.00 O ATOM 68 CB CYS A 6 -4.459 14.162 0.708 1.00 0.00 C ATOM 69 SG CYS A 6 -5.596 15.584 0.723 1.00 0.00 S ATOM 0 HA CYS A 6 -5.668 12.917 -0.577 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.563 13.644 1.661 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.442 14.551 0.666 1.00 0.00 H new ATOM 74 N GLN A 7 -2.696 13.751 -1.713 1.00 0.00 N ATOM 75 CA GLN A 7 -1.764 14.044 -2.794 1.00 0.00 C ATOM 76 C GLN A 7 -0.645 12.975 -2.662 1.00 0.00 C ATOM 77 O GLN A 7 -0.766 12.128 -1.773 1.00 0.00 O ATOM 78 CB GLN A 7 -1.281 15.506 -2.665 1.00 0.00 C ATOM 79 CG GLN A 7 -2.358 16.486 -2.159 1.00 0.00 C ATOM 80 CD GLN A 7 -1.883 17.932 -2.255 1.00 0.00 C ATOM 81 OE1 GLN A 7 -2.148 18.630 -3.223 1.00 0.00 O ATOM 82 NE2 GLN A 7 -1.156 18.428 -1.272 1.00 0.00 N ATOM 0 H GLN A 7 -2.190 13.621 -0.837 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.196 13.982 -3.793 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.430 15.537 -1.985 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.925 15.846 -3.637 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.269 16.361 -2.744 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.608 16.251 -1.124 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.932 17.850 -0.462 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -0.818 19.389 -1.322 1.00 0.00 H new ATOM 91 N PRO A 8 0.418 12.914 -3.486 1.00 0.00 N ATOM 92 CA PRO A 8 1.394 11.818 -3.410 1.00 0.00 C ATOM 93 C PRO A 8 2.348 11.935 -2.196 1.00 0.00 C ATOM 94 O PRO A 8 3.544 12.165 -2.364 1.00 0.00 O ATOM 95 CB PRO A 8 2.093 11.827 -4.776 1.00 0.00 C ATOM 96 CG PRO A 8 2.063 13.303 -5.167 1.00 0.00 C ATOM 97 CD PRO A 8 0.720 13.784 -4.613 1.00 0.00 C ATOM 0 HA PRO A 8 0.919 10.854 -3.226 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.113 11.448 -4.710 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.568 11.206 -5.502 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.898 13.852 -4.732 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.123 13.435 -6.247 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.778 14.826 -4.297 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.060 13.724 -5.372 1.00 0.00 H new ATOM 105 N GLY A 9 1.823 11.742 -0.975 1.00 0.00 N ATOM 106 CA GLY A 9 2.585 11.760 0.281 1.00 0.00 C ATOM 107 C GLY A 9 1.899 12.490 1.438 1.00 0.00 C ATOM 108 O GLY A 9 2.491 13.409 1.992 1.00 0.00 O ATOM 0 H GLY A 9 0.829 11.564 -0.832 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.782 10.732 0.585 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.552 12.229 0.096 1.00 0.00 H new ATOM 112 N GLU A 10 0.658 12.125 1.785 1.00 0.00 N ATOM 113 CA GLU A 10 -0.214 12.916 2.671 1.00 0.00 C ATOM 114 C GLU A 10 -0.886 12.064 3.756 1.00 0.00 C ATOM 115 O GLU A 10 -0.452 10.940 4.009 1.00 0.00 O ATOM 116 CB GLU A 10 -1.243 13.641 1.795 1.00 0.00 C ATOM 117 CG GLU A 10 -0.621 14.665 0.838 1.00 0.00 C ATOM 118 CD GLU A 10 -0.124 15.961 1.491 1.00 0.00 C ATOM 119 OE1 GLU A 10 0.519 15.898 2.566 1.00 0.00 O ATOM 120 OE2 GLU A 10 -0.442 17.027 0.912 1.00 0.00 O ATOM 0 H GLU A 10 0.224 11.263 1.456 1.00 0.00 H new ATOM 0 HA GLU A 10 0.391 13.641 3.216 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.798 12.904 1.215 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.963 14.147 2.438 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.216 14.194 0.323 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.359 14.921 0.078 1.00 0.00 H new ATOM 127 N PHE A 11 -1.915 12.585 4.447 1.00 0.00 N ATOM 128 CA PHE A 11 -2.662 11.904 5.513 1.00 0.00 C ATOM 129 C PHE A 11 -4.186 11.632 5.290 1.00 0.00 C ATOM 130 O PHE A 11 -5.095 12.443 5.054 1.00 0.00 O ATOM 131 CB PHE A 11 -2.360 12.623 6.829 1.00 0.00 C ATOM 132 CG PHE A 11 -3.157 12.170 8.034 1.00 0.00 C ATOM 133 CD1 PHE A 11 -3.427 10.806 8.262 1.00 0.00 C ATOM 134 CD2 PHE A 11 -3.673 13.135 8.915 1.00 0.00 C ATOM 135 CE1 PHE A 11 -4.281 10.414 9.306 1.00 0.00 C ATOM 136 CE2 PHE A 11 -4.528 12.734 9.953 1.00 0.00 C ATOM 137 CZ PHE A 11 -4.849 11.385 10.138 1.00 0.00 C ATOM 0 H PHE A 11 -2.260 13.528 4.270 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.299 10.876 5.524 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.300 12.499 7.052 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.533 13.690 6.685 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.974 10.057 7.630 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.414 14.177 8.794 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.498 9.368 9.466 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.944 13.477 10.618 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.533 11.094 10.921 1.00 0.00 H new ATOM 147 N ALA A 12 -4.524 10.338 5.436 1.00 0.00 N ATOM 148 CA ALA A 12 -5.881 9.775 5.463 1.00 0.00 C ATOM 149 C ALA A 12 -6.365 9.459 6.892 1.00 0.00 C ATOM 150 O ALA A 12 -5.936 8.481 7.501 1.00 0.00 O ATOM 151 CB ALA A 12 -5.957 8.531 4.568 1.00 0.00 C ATOM 0 H ALA A 12 -3.812 9.616 5.545 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.555 10.537 5.071 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.967 8.123 4.597 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.705 8.804 3.543 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.253 7.781 4.927 1.00 0.00 H new ATOM 157 N CYS A 13 -7.294 10.273 7.405 1.00 0.00 N ATOM 158 CA CYS A 13 -8.015 10.034 8.645 1.00 0.00 C ATOM 159 C CYS A 13 -9.055 8.944 8.438 1.00 0.00 C ATOM 160 O CYS A 13 -9.943 9.085 7.591 1.00 0.00 O ATOM 161 CB CYS A 13 -8.746 11.314 8.995 1.00 0.00 C ATOM 162 SG CYS A 13 -9.821 11.289 10.424 1.00 0.00 S ATOM 0 H CYS A 13 -7.568 11.143 6.948 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.321 9.731 9.429 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.001 12.095 9.148 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.342 11.607 8.131 1.00 0.00 H new ATOM 167 N ALA A 14 -9.050 7.898 9.277 1.00 0.00 N ATOM 168 CA ALA A 14 -10.115 6.886 9.305 1.00 0.00 C ATOM 169 C ALA A 14 -11.542 7.449 9.519 1.00 0.00 C ATOM 170 O ALA A 14 -12.505 6.825 9.075 1.00 0.00 O ATOM 171 CB ALA A 14 -9.776 5.834 10.366 1.00 0.00 C ATOM 0 H ALA A 14 -8.307 7.730 9.955 1.00 0.00 H new ATOM 0 HA ALA A 14 -10.145 6.439 8.312 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -10.561 5.079 10.394 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.826 5.361 10.118 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.699 6.313 11.342 1.00 0.00 H new ATOM 177 N ASN A 15 -11.707 8.657 10.089 1.00 0.00 N ATOM 178 CA ASN A 15 -13.002 9.364 10.109 1.00 0.00 C ATOM 179 C ASN A 15 -13.426 9.863 8.701 1.00 0.00 C ATOM 180 O ASN A 15 -14.555 10.311 8.521 1.00 0.00 O ATOM 181 CB ASN A 15 -12.982 10.479 11.182 1.00 0.00 C ATOM 182 CG ASN A 15 -14.356 10.787 11.773 1.00 0.00 C ATOM 183 OD1 ASN A 15 -14.568 10.722 12.972 1.00 0.00 O ATOM 184 ND2 ASN A 15 -15.343 11.126 10.973 1.00 0.00 N ATOM 0 H ASN A 15 -10.952 9.168 10.546 1.00 0.00 H new ATOM 0 HA ASN A 15 -13.779 8.656 10.395 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -12.308 10.185 11.986 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -12.574 11.388 10.741 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -16.265 11.329 11.359 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -15.186 11.186 9.967 1.00 0.00 H new ATOM 191 N SER A 16 -12.538 9.738 7.707 1.00 0.00 N ATOM 192 CA SER A 16 -12.690 9.744 6.238 1.00 0.00 C ATOM 193 C SER A 16 -12.156 11.053 5.652 1.00 0.00 C ATOM 194 O SER A 16 -12.882 11.768 4.960 1.00 0.00 O ATOM 195 CB SER A 16 -14.108 9.408 5.744 1.00 0.00 C ATOM 196 OG SER A 16 -14.456 8.100 6.149 1.00 0.00 O ATOM 0 H SER A 16 -11.554 9.612 7.945 1.00 0.00 H new ATOM 0 HA SER A 16 -12.081 8.923 5.861 1.00 0.00 H new ATOM 0 HB2 SER A 16 -14.823 10.126 6.146 1.00 0.00 H new ATOM 0 HB3 SER A 16 -14.153 9.487 4.658 1.00 0.00 H new ATOM 0 HG SER A 16 -15.360 7.890 5.834 1.00 0.00 H new ATOM 202 N ARG A 17 -10.897 11.396 5.987 1.00 0.00 N ATOM 203 CA ARG A 17 -10.381 12.761 5.729 1.00 0.00 C ATOM 204 C ARG A 17 -9.028 12.804 5.030 1.00 0.00 C ATOM 205 O ARG A 17 -8.050 12.191 5.432 1.00 0.00 O ATOM 206 CB ARG A 17 -10.357 13.662 6.987 1.00 0.00 C ATOM 207 CG ARG A 17 -11.517 13.517 7.991 1.00 0.00 C ATOM 208 CD ARG A 17 -12.850 14.111 7.512 1.00 0.00 C ATOM 209 NE ARG A 17 -12.782 15.573 7.320 1.00 0.00 N ATOM 210 CZ ARG A 17 -12.702 16.512 8.257 1.00 0.00 C ATOM 211 NH1 ARG A 17 -12.708 16.224 9.539 1.00 0.00 N ATOM 212 NH2 ARG A 17 -12.611 17.775 7.916 1.00 0.00 N ATOM 0 H ARG A 17 -10.228 10.764 6.428 1.00 0.00 H new ATOM 0 HA ARG A 17 -11.113 13.170 5.033 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -9.426 13.470 7.520 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.327 14.700 6.656 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -11.662 12.459 8.209 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -11.234 13.999 8.927 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -13.138 13.638 6.573 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -13.629 13.879 8.238 1.00 0.00 H new ATOM 0 HE ARG A 17 -12.798 15.901 6.354 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -12.776 15.253 9.843 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -12.645 16.972 10.230 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -12.602 18.038 6.930 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -12.550 18.495 8.636 1.00 0.00 H new ATOM 226 N CYS A 18 -8.913 13.613 3.966 1.00 0.00 N ATOM 227 CA CYS A 18 -7.602 13.914 3.384 1.00 0.00 C ATOM 228 C CYS A 18 -7.097 15.291 3.811 1.00 0.00 C ATOM 229 O CYS A 18 -7.706 16.320 3.526 1.00 0.00 O ATOM 230 CB CYS A 18 -7.487 13.554 1.901 1.00 0.00 C ATOM 231 SG CYS A 18 -7.483 14.810 0.602 1.00 0.00 S ATOM 0 H CYS A 18 -9.700 14.063 3.499 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.875 13.228 3.819 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.565 12.983 1.788 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.311 12.876 1.679 1.00 0.00 H new ATOM 236 N ILE A 19 -5.996 15.257 4.561 1.00 0.00 N ATOM 237 CA ILE A 19 -5.210 16.402 5.022 1.00 0.00 C ATOM 238 C ILE A 19 -3.750 16.010 4.812 1.00 0.00 C ATOM 239 O ILE A 19 -3.553 14.830 4.534 1.00 0.00 O ATOM 240 CB ILE A 19 -5.499 16.732 6.510 1.00 0.00 C ATOM 241 CG1 ILE A 19 -5.561 15.482 7.426 1.00 0.00 C ATOM 242 CG2 ILE A 19 -6.740 17.628 6.629 1.00 0.00 C ATOM 243 CD1 ILE A 19 -6.925 14.806 7.620 1.00 0.00 C ATOM 0 H ILE A 19 -5.604 14.372 4.884 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.465 17.306 4.468 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.644 17.294 6.886 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.872 14.738 7.025 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -5.186 15.767 8.409 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.929 17.850 7.679 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.571 18.558 6.086 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.603 17.113 6.206 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.815 13.948 8.283 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.624 15.517 8.060 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.306 14.472 6.655 1.00 0.00 H new ATOM 255 N GLN A 20 -2.854 16.972 4.983 1.00 0.00 N ATOM 256 CA GLN A 20 -1.460 16.890 4.600 1.00 0.00 C ATOM 257 C GLN A 20 -0.543 16.516 5.764 1.00 0.00 C ATOM 258 O GLN A 20 -0.885 16.825 6.910 1.00 0.00 O ATOM 259 CB GLN A 20 -1.023 18.233 3.979 1.00 0.00 C ATOM 260 CG GLN A 20 -1.273 19.455 4.880 1.00 0.00 C ATOM 261 CD GLN A 20 -2.661 20.052 4.670 1.00 0.00 C ATOM 262 OE1 GLN A 20 -3.617 19.680 5.331 1.00 0.00 O ATOM 263 NE2 GLN A 20 -2.824 20.978 3.746 1.00 0.00 N ATOM 0 H GLN A 20 -3.093 17.867 5.411 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.367 16.088 3.867 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.040 18.182 3.741 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.554 18.375 3.038 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -1.159 19.164 5.924 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -0.518 20.215 4.677 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.027 21.291 3.192 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.747 21.381 3.585 1.00 0.00 H new ATOM 272 N GLU A 21 0.600 15.938 5.390 1.00 0.00 N ATOM 273 CA GLU A 21 1.517 15.177 6.233 1.00 0.00 C ATOM 274 C GLU A 21 2.075 15.953 7.434 1.00 0.00 C ATOM 275 O GLU A 21 2.403 15.306 8.419 1.00 0.00 O ATOM 276 CB GLU A 21 2.607 14.574 5.320 1.00 0.00 C ATOM 277 CG GLU A 21 3.690 13.759 6.042 1.00 0.00 C ATOM 278 CD GLU A 21 4.204 12.576 5.204 1.00 0.00 C ATOM 279 OE1 GLU A 21 3.489 11.541 5.161 1.00 0.00 O ATOM 280 OE2 GLU A 21 5.321 12.690 4.654 1.00 0.00 O ATOM 0 H GLU A 21 0.929 15.994 4.426 1.00 0.00 H new ATOM 0 HA GLU A 21 0.961 14.375 6.719 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.125 13.933 4.581 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.089 15.384 4.773 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.526 14.413 6.290 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.289 13.384 6.984 1.00 0.00 H new ATOM 287 N ARG A 22 2.007 17.301 7.486 1.00 0.00 N ATOM 288 CA ARG A 22 2.199 18.054 8.741 1.00 0.00 C ATOM 289 C ARG A 22 1.445 17.381 9.903 1.00 0.00 C ATOM 290 O ARG A 22 1.919 17.412 11.034 1.00 0.00 O ATOM 291 CB ARG A 22 1.819 19.549 8.556 1.00 0.00 C ATOM 292 CG ARG A 22 1.377 20.197 9.887 1.00 0.00 C ATOM 293 CD ARG A 22 0.517 21.457 9.813 1.00 0.00 C ATOM 294 NE ARG A 22 -0.686 21.371 10.701 1.00 0.00 N ATOM 295 CZ ARG A 22 -0.793 20.735 11.875 1.00 0.00 C ATOM 296 NH1 ARG A 22 0.218 20.530 12.680 1.00 0.00 N ATOM 297 NH2 ARG A 22 -1.911 20.172 12.257 1.00 0.00 N ATOM 0 H ARG A 22 1.821 17.888 6.673 1.00 0.00 H new ATOM 0 HA ARG A 22 3.257 18.035 9.004 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.672 20.094 8.152 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.014 19.632 7.826 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.827 19.449 10.458 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.274 20.437 10.457 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.116 22.322 10.098 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.196 21.617 8.784 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.523 21.854 10.373 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.148 20.861 12.425 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.076 20.039 13.563 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.733 20.210 11.654 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.960 19.695 13.157 1.00 0.00 H new ATOM 311 N TRP A 23 0.221 16.911 9.628 1.00 0.00 N ATOM 312 CA TRP A 23 -0.773 16.545 10.638 1.00 0.00 C ATOM 313 C TRP A 23 -0.498 15.084 11.099 1.00 0.00 C ATOM 314 O TRP A 23 -0.990 14.530 12.089 1.00 0.00 O ATOM 315 CB TRP A 23 -2.175 16.811 10.015 1.00 0.00 C ATOM 316 CG TRP A 23 -2.537 18.194 9.464 1.00 0.00 C ATOM 317 CD1 TRP A 23 -1.751 18.998 8.709 1.00 0.00 C ATOM 318 CD2 TRP A 23 -3.823 18.911 9.489 1.00 0.00 C ATOM 319 NE1 TRP A 23 -2.405 20.153 8.342 1.00 0.00 N ATOM 320 CE2 TRP A 23 -3.688 20.163 8.816 1.00 0.00 C ATOM 321 CE3 TRP A 23 -5.113 18.627 9.969 1.00 0.00 C ATOM 322 CZ2 TRP A 23 -4.732 21.093 8.694 1.00 0.00 C ATOM 323 CZ3 TRP A 23 -6.175 19.546 9.875 1.00 0.00 C ATOM 324 CH2 TRP A 23 -5.985 20.787 9.246 1.00 0.00 C ATOM 0 H TRP A 23 -0.110 16.773 8.673 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.722 17.140 11.550 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.305 16.098 9.201 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.916 16.565 10.776 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.735 18.762 8.429 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.988 20.902 7.790 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.297 17.667 10.428 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.573 22.031 8.182 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -7.141 19.295 10.289 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.795 21.499 9.188 1.00 0.00 H new ATOM 335 N LYS A 24 0.436 14.394 10.408 1.00 0.00 N ATOM 336 CA LYS A 24 1.046 13.169 10.902 1.00 0.00 C ATOM 337 C LYS A 24 2.095 13.566 11.933 1.00 0.00 C ATOM 338 O LYS A 24 3.043 14.281 11.611 1.00 0.00 O ATOM 339 CB LYS A 24 1.708 12.413 9.741 1.00 0.00 C ATOM 340 CG LYS A 24 0.716 12.099 8.618 1.00 0.00 C ATOM 341 CD LYS A 24 1.406 11.494 7.388 1.00 0.00 C ATOM 342 CE LYS A 24 0.923 10.122 6.928 1.00 0.00 C ATOM 343 NZ LYS A 24 1.468 9.854 5.577 1.00 0.00 N ATOM 0 H LYS A 24 0.779 14.683 9.492 1.00 0.00 H new ATOM 0 HA LYS A 24 0.297 12.516 11.350 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.529 13.009 9.343 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.140 11.484 10.113 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.040 11.405 8.986 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.196 13.012 8.329 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.289 12.190 6.557 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.473 11.425 7.598 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.251 9.352 7.627 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.166 10.092 6.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.899 8.908 5.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.700 9.899 4.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.189 10.567 5.346 1.00 0.00 H new ATOM 357 N CYS A 25 1.949 13.028 13.140 1.00 0.00 N ATOM 358 CA CYS A 25 2.938 13.063 14.221 1.00 0.00 C ATOM 359 C CYS A 25 3.000 14.395 15.002 1.00 0.00 C ATOM 360 O CYS A 25 3.977 14.625 15.722 1.00 0.00 O ATOM 361 CB CYS A 25 4.369 12.770 13.705 1.00 0.00 C ATOM 362 SG CYS A 25 4.698 11.520 12.441 1.00 0.00 S ATOM 0 H CYS A 25 1.099 12.532 13.407 1.00 0.00 H new ATOM 0 HA CYS A 25 2.591 12.284 14.900 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.764 13.712 13.325 1.00 0.00 H new ATOM 0 HB3 CYS A 25 4.967 12.501 14.575 1.00 0.00 H new ATOM 367 N ASP A 26 2.055 15.320 14.844 1.00 0.00 N ATOM 368 CA ASP A 26 2.068 16.613 15.540 1.00 0.00 C ATOM 369 C ASP A 26 1.471 16.519 16.953 1.00 0.00 C ATOM 370 O ASP A 26 1.513 17.503 17.693 1.00 0.00 O ATOM 371 CB ASP A 26 1.371 17.703 14.695 1.00 0.00 C ATOM 372 CG ASP A 26 -0.084 17.407 14.321 1.00 0.00 C ATOM 373 OD1 ASP A 26 -0.428 16.213 14.417 1.00 0.00 O ATOM 374 OD2 ASP A 26 -0.761 18.390 13.914 1.00 0.00 O ATOM 0 H ASP A 26 1.252 15.196 14.227 1.00 0.00 H new ATOM 0 HA ASP A 26 3.111 16.904 15.665 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.404 18.643 15.246 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.942 17.850 13.778 1.00 0.00 H new ATOM 379 N GLY A 27 0.957 15.348 17.355 1.00 0.00 N ATOM 380 CA GLY A 27 0.272 15.162 18.625 1.00 0.00 C ATOM 381 C GLY A 27 -1.166 15.692 18.651 1.00 0.00 C ATOM 382 O GLY A 27 -1.738 15.744 19.739 1.00 0.00 O ATOM 0 H GLY A 27 1.010 14.498 16.794 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.259 14.099 18.865 1.00 0.00 H new ATOM 0 HA3 GLY A 27 0.844 15.659 19.409 1.00 0.00 H new ATOM 386 N ASP A 28 -1.756 16.077 17.508 1.00 0.00 N ATOM 387 CA ASP A 28 -3.146 16.537 17.435 1.00 0.00 C ATOM 388 C ASP A 28 -4.083 15.472 16.850 1.00 0.00 C ATOM 389 O ASP A 28 -3.930 14.945 15.742 1.00 0.00 O ATOM 390 CB ASP A 28 -3.224 17.873 16.673 1.00 0.00 C ATOM 391 CG ASP A 28 -4.615 18.518 16.719 1.00 0.00 C ATOM 392 OD1 ASP A 28 -5.369 18.218 17.674 1.00 0.00 O ATOM 393 OD2 ASP A 28 -4.900 19.341 15.820 1.00 0.00 O ATOM 0 H ASP A 28 -1.278 16.077 16.607 1.00 0.00 H new ATOM 0 HA ASP A 28 -3.499 16.710 18.452 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -2.496 18.566 17.094 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -2.942 17.707 15.633 1.00 0.00 H new ATOM 398 N ASN A 29 -5.160 15.137 17.585 1.00 0.00 N ATOM 399 CA ASN A 29 -6.311 14.416 17.030 1.00 0.00 C ATOM 400 C ASN A 29 -7.074 15.297 16.020 1.00 0.00 C ATOM 401 O ASN A 29 -8.285 15.512 16.097 1.00 0.00 O ATOM 402 CB ASN A 29 -7.259 13.802 18.087 1.00 0.00 C ATOM 403 CG ASN A 29 -6.816 13.728 19.546 1.00 0.00 C ATOM 404 OD1 ASN A 29 -6.114 14.561 20.094 1.00 0.00 O ATOM 405 ND2 ASN A 29 -7.265 12.712 20.263 1.00 0.00 N ATOM 0 H ASN A 29 -5.253 15.359 18.576 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.894 13.557 16.505 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -8.190 14.368 18.057 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.492 12.787 17.765 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -7.022 12.638 21.251 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.854 12.002 19.828 1.00 0.00 H new ATOM 412 N ASP A 30 -6.354 15.756 15.009 1.00 0.00 N ATOM 413 CA ASP A 30 -6.805 16.530 13.876 1.00 0.00 C ATOM 414 C ASP A 30 -7.915 15.759 13.137 1.00 0.00 C ATOM 415 O ASP A 30 -8.897 16.325 12.648 1.00 0.00 O ATOM 416 CB ASP A 30 -5.526 16.806 13.067 1.00 0.00 C ATOM 417 CG ASP A 30 -5.153 15.704 12.070 1.00 0.00 C ATOM 418 OD1 ASP A 30 -5.937 15.561 11.098 1.00 0.00 O ATOM 419 OD2 ASP A 30 -4.103 15.039 12.212 1.00 0.00 O ATOM 0 H ASP A 30 -5.351 15.577 14.962 1.00 0.00 H new ATOM 0 HA ASP A 30 -7.275 17.482 14.122 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.650 17.743 12.524 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.697 16.947 13.760 1.00 0.00 H new ATOM 424 N CYS A 31 -7.791 14.429 13.190 1.00 0.00 N ATOM 425 CA CYS A 31 -8.714 13.435 12.695 1.00 0.00 C ATOM 426 C CYS A 31 -9.973 13.215 13.547 1.00 0.00 C ATOM 427 O CYS A 31 -10.914 12.588 13.065 1.00 0.00 O ATOM 428 CB CYS A 31 -7.876 12.165 12.524 1.00 0.00 C ATOM 429 SG CYS A 31 -8.672 10.659 11.949 1.00 0.00 S ATOM 0 H CYS A 31 -6.971 13.998 13.617 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.152 13.775 11.756 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.069 12.396 11.828 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.414 11.945 13.486 1.00 0.00 H new ATOM 434 N LEU A 32 -10.023 13.697 14.796 1.00 0.00 N ATOM 435 CA LEU A 32 -11.069 13.452 15.809 1.00 0.00 C ATOM 436 C LEU A 32 -11.186 11.980 16.266 1.00 0.00 C ATOM 437 O LEU A 32 -11.397 11.721 17.448 1.00 0.00 O ATOM 438 CB LEU A 32 -12.397 14.126 15.370 1.00 0.00 C ATOM 439 CG LEU A 32 -13.541 13.214 14.871 1.00 0.00 C ATOM 440 CD1 LEU A 32 -14.430 12.706 16.013 1.00 0.00 C ATOM 441 CD2 LEU A 32 -14.438 13.987 13.898 1.00 0.00 C ATOM 0 H LEU A 32 -9.289 14.308 15.153 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.762 13.937 16.736 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -12.774 14.703 16.214 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -12.165 14.836 14.576 1.00 0.00 H new ATOM 0 HG LEU A 32 -13.066 12.361 14.387 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -15.217 12.071 15.607 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -13.827 12.132 16.716 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -14.879 13.554 16.529 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -15.242 13.338 13.550 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -14.864 14.853 14.405 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.847 14.321 13.045 1.00 0.00 H new ATOM 453 N ASP A 33 -10.978 11.025 15.354 1.00 0.00 N ATOM 454 CA ASP A 33 -10.861 9.577 15.566 1.00 0.00 C ATOM 455 C ASP A 33 -9.532 9.233 16.248 1.00 0.00 C ATOM 456 O ASP A 33 -9.421 8.199 16.898 1.00 0.00 O ATOM 457 CB ASP A 33 -11.015 8.905 14.182 1.00 0.00 C ATOM 458 CG ASP A 33 -10.158 7.660 13.906 1.00 0.00 C ATOM 459 OD1 ASP A 33 -9.017 7.846 13.408 1.00 0.00 O ATOM 460 OD2 ASP A 33 -10.689 6.545 14.084 1.00 0.00 O ATOM 0 H ASP A 33 -10.879 11.264 14.367 1.00 0.00 H new ATOM 0 HA ASP A 33 -11.637 9.208 16.237 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -12.062 8.629 14.055 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.786 9.648 13.418 1.00 0.00 H new ATOM 465 N ASN A 34 -8.559 10.145 16.126 1.00 0.00 N ATOM 466 CA ASN A 34 -7.145 9.947 16.381 1.00 0.00 C ATOM 467 C ASN A 34 -6.614 8.762 15.562 1.00 0.00 C ATOM 468 O ASN A 34 -6.481 7.647 16.068 1.00 0.00 O ATOM 469 CB ASN A 34 -6.895 9.852 17.898 1.00 0.00 C ATOM 470 CG ASN A 34 -5.433 10.059 18.256 1.00 0.00 C ATOM 471 OD1 ASN A 34 -4.539 9.464 17.685 1.00 0.00 O ATOM 472 ND2 ASN A 34 -5.132 10.920 19.206 1.00 0.00 N ATOM 0 H ASN A 34 -8.762 11.099 15.827 1.00 0.00 H new ATOM 0 HA ASN A 34 -6.569 10.807 16.041 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.502 10.598 18.411 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -7.220 8.875 18.257 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -4.157 11.083 19.457 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -5.874 11.424 19.691 1.00 0.00 H new ATOM 479 N SER A 35 -6.325 9.025 14.281 1.00 0.00 N ATOM 480 CA SER A 35 -5.623 8.073 13.440 1.00 0.00 C ATOM 481 C SER A 35 -4.151 8.327 13.690 1.00 0.00 C ATOM 482 O SER A 35 -3.632 7.609 14.532 1.00 0.00 O ATOM 483 CB SER A 35 -6.069 8.193 11.980 1.00 0.00 C ATOM 484 OG SER A 35 -7.327 7.587 11.720 1.00 0.00 O ATOM 0 H SER A 35 -6.572 9.896 13.811 1.00 0.00 H new ATOM 0 HA SER A 35 -5.850 7.034 13.681 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.120 9.248 11.710 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.315 7.736 11.339 1.00 0.00 H new ATOM 0 HG SER A 35 -8.035 8.102 12.159 1.00 0.00 H new ATOM 490 N ASP A 36 -3.664 9.408 13.090 1.00 0.00 N ATOM 491 CA ASP A 36 -2.386 10.074 13.107 1.00 0.00 C ATOM 492 C ASP A 36 -1.601 9.739 14.369 1.00 0.00 C ATOM 493 O ASP A 36 -0.601 9.011 14.483 1.00 0.00 O ATOM 494 CB ASP A 36 -2.632 11.617 12.903 1.00 0.00 C ATOM 495 CG ASP A 36 -4.007 12.250 13.372 1.00 0.00 C ATOM 496 OD1 ASP A 36 -5.045 11.532 13.365 1.00 0.00 O ATOM 497 OD2 ASP A 36 -4.104 13.439 13.743 1.00 0.00 O ATOM 0 H ASP A 36 -4.287 9.922 12.467 1.00 0.00 H new ATOM 0 HA ASP A 36 -1.758 9.720 12.289 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -1.833 12.148 13.421 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -2.519 11.829 11.840 1.00 0.00 H new ATOM 502 N GLU A 37 -2.130 10.299 15.440 1.00 0.00 N ATOM 503 CA GLU A 37 -1.452 10.358 16.719 1.00 0.00 C ATOM 504 C GLU A 37 -1.558 9.061 17.517 1.00 0.00 C ATOM 505 O GLU A 37 -1.206 9.035 18.697 1.00 0.00 O ATOM 506 CB GLU A 37 -1.893 11.608 17.469 1.00 0.00 C ATOM 507 CG GLU A 37 -1.949 12.800 16.509 1.00 0.00 C ATOM 508 CD GLU A 37 -0.592 13.208 15.879 1.00 0.00 C ATOM 509 OE1 GLU A 37 0.468 12.711 16.356 1.00 0.00 O ATOM 510 OE2 GLU A 37 -0.552 14.060 14.961 1.00 0.00 O ATOM 0 H GLU A 37 -3.054 10.731 15.445 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.379 10.448 16.547 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.873 11.446 17.919 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.199 11.818 18.283 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.648 12.566 15.706 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.355 13.658 17.045 1.00 0.00 H new ATOM 517 N ALA A 38 -1.936 7.962 16.855 1.00 0.00 N ATOM 518 CA ALA A 38 -1.808 6.597 17.325 1.00 0.00 C ATOM 519 C ALA A 38 -0.929 5.823 16.320 1.00 0.00 C ATOM 520 O ALA A 38 -1.162 6.023 15.122 1.00 0.00 O ATOM 521 CB ALA A 38 -3.222 6.013 17.371 1.00 0.00 C ATOM 0 H ALA A 38 -2.361 8.014 15.929 1.00 0.00 H new ATOM 0 HA ALA A 38 -1.347 6.536 18.311 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -3.178 4.981 17.721 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.837 6.601 18.052 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.659 6.040 16.373 1.00 0.00 H new ATOM 527 N PRO A 39 -0.026 4.931 16.783 1.00 0.00 N ATOM 528 CA PRO A 39 1.038 4.300 15.991 1.00 0.00 C ATOM 529 C PRO A 39 0.536 3.252 14.979 1.00 0.00 C ATOM 530 O PRO A 39 1.307 2.427 14.497 1.00 0.00 O ATOM 531 CB PRO A 39 2.005 3.716 17.030 1.00 0.00 C ATOM 532 CG PRO A 39 1.081 3.346 18.185 1.00 0.00 C ATOM 533 CD PRO A 39 0.075 4.493 18.172 1.00 0.00 C ATOM 0 HA PRO A 39 1.524 5.030 15.344 1.00 0.00 H new ATOM 0 HB2 PRO A 39 2.537 2.846 16.643 1.00 0.00 H new ATOM 0 HB3 PRO A 39 2.759 4.442 17.333 1.00 0.00 H new ATOM 0 HG2 PRO A 39 0.600 2.381 18.028 1.00 0.00 H new ATOM 0 HG3 PRO A 39 1.617 3.285 19.132 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -0.894 4.165 18.548 1.00 0.00 H new ATOM 0 HD3 PRO A 39 0.407 5.309 18.814 1.00 0.00 H new ATOM 541 N ALA A 40 -0.751 3.308 14.624 1.00 0.00 N ATOM 542 CA ALA A 40 -1.246 2.806 13.346 1.00 0.00 C ATOM 543 C ALA A 40 -0.787 3.726 12.200 1.00 0.00 C ATOM 544 O ALA A 40 -0.720 3.290 11.052 1.00 0.00 O ATOM 545 CB ALA A 40 -2.775 2.729 13.413 1.00 0.00 C ATOM 0 H ALA A 40 -1.478 3.705 15.219 1.00 0.00 H new ATOM 0 HA ALA A 40 -0.844 1.812 13.151 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -3.162 2.355 12.465 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.070 2.055 14.217 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -3.181 3.722 13.605 1.00 0.00 H new ATOM 551 N LEU A 41 -0.424 4.978 12.529 1.00 0.00 N ATOM 552 CA LEU A 41 0.134 5.961 11.615 1.00 0.00 C ATOM 553 C LEU A 41 1.451 6.479 12.168 1.00 0.00 C ATOM 554 O LEU A 41 2.495 6.040 11.692 1.00 0.00 O ATOM 555 CB LEU A 41 -0.873 7.085 11.348 1.00 0.00 C ATOM 556 CG LEU A 41 -0.385 7.972 10.182 1.00 0.00 C ATOM 557 CD1 LEU A 41 -1.499 8.199 9.166 1.00 0.00 C ATOM 558 CD2 LEU A 41 0.160 9.327 10.631 1.00 0.00 C ATOM 0 H LEU A 41 -0.520 5.336 13.479 1.00 0.00 H new ATOM 0 HA LEU A 41 0.339 5.493 10.652 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.848 6.660 11.108 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.001 7.690 12.246 1.00 0.00 H new ATOM 0 HG LEU A 41 0.438 7.422 9.726 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.129 8.827 8.355 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.825 7.240 8.763 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -2.340 8.693 9.653 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.484 9.896 9.759 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -0.621 9.878 11.154 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.007 9.175 11.300 1.00 0.00 H new ATOM 570 N CYS A 42 1.420 7.376 13.167 1.00 0.00 N ATOM 571 CA CYS A 42 2.664 7.888 13.751 1.00 0.00 C ATOM 572 C CYS A 42 2.726 7.914 15.285 1.00 0.00 C ATOM 573 O CYS A 42 3.615 7.272 15.839 1.00 0.00 O ATOM 574 CB CYS A 42 2.954 9.267 13.167 1.00 0.00 C ATOM 575 SG CYS A 42 4.642 9.797 13.481 1.00 0.00 S ATOM 0 H CYS A 42 0.566 7.753 13.578 1.00 0.00 H new ATOM 0 HA CYS A 42 3.438 7.171 13.478 1.00 0.00 H new ATOM 0 HB2 CYS A 42 2.775 9.249 12.092 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.262 9.993 13.594 1.00 0.00 H new ATOM 580 N HIS A 43 1.842 8.667 15.959 1.00 0.00 N ATOM 581 CA HIS A 43 1.980 9.082 17.367 1.00 0.00 C ATOM 582 C HIS A 43 3.266 9.869 17.669 1.00 0.00 C ATOM 583 O HIS A 43 4.251 9.297 18.132 1.00 0.00 O ATOM 584 CB HIS A 43 1.798 7.869 18.301 1.00 0.00 C ATOM 585 CG HIS A 43 1.829 8.210 19.769 1.00 0.00 C ATOM 586 ND1 HIS A 43 0.779 8.723 20.487 1.00 0.00 N ATOM 587 CD2 HIS A 43 2.888 8.070 20.625 1.00 0.00 C ATOM 588 CE1 HIS A 43 1.190 8.893 21.754 1.00 0.00 C ATOM 589 NE2 HIS A 43 2.470 8.506 21.887 1.00 0.00 N ATOM 0 H HIS A 43 0.986 9.015 15.528 1.00 0.00 H new ATOM 0 HA HIS A 43 1.179 9.795 17.563 1.00 0.00 H new ATOM 0 HB2 HIS A 43 0.848 7.387 18.071 1.00 0.00 H new ATOM 0 HB3 HIS A 43 2.583 7.142 18.092 1.00 0.00 H new ATOM 0 HD1 HIS A 43 -0.149 8.937 20.123 1.00 0.00 H new ATOM 0 HD2 HIS A 43 3.868 7.692 20.372 1.00 0.00 H new ATOM 0 HE1 HIS A 43 0.578 9.285 22.553 1.00 0.00 H new