USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=3 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= 0.274! K(o=1.4!,f=-4) USER MOD Set 1.2: A 34 ASN : amide:sc= 1.09 K(o=1.4,f=-3) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.072) USER MOD Single : A 15 ASN : amide:sc= 1.2 K(o=1.2,f=-4.2!) USER MOD Single : A 16 SER OG : rot 86:sc= 1.16 USER MOD Single : A 20 GLN : amide:sc= 0.601 K(o=0.6,f=-6.9!) USER MOD Single : A 24 LYS NZ :NH3+ 135:sc= 2.44 (180deg=0.559) USER MOD Single : A 35 SER OG : rot 75:sc= 1.13 USER MOD Single : A 43 HIS : no HD1:sc= -0.0193 X(o=-0.019,f=0) USER MOD ----------------------------------------------------------------- ATOM 64 N CYS A 6 -5.061 12.369 -0.618 1.00 0.00 N ATOM 65 CA CYS A 6 -4.938 13.752 -1.078 1.00 0.00 C ATOM 66 C CYS A 6 -3.957 13.778 -2.257 1.00 0.00 C ATOM 67 O CYS A 6 -4.362 14.011 -3.393 1.00 0.00 O ATOM 68 CB CYS A 6 -4.484 14.674 0.077 1.00 0.00 C ATOM 69 SG CYS A 6 -5.706 15.854 0.725 1.00 0.00 S ATOM 0 HA CYS A 6 -5.904 14.130 -1.411 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.152 14.044 0.902 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.616 15.239 -0.262 1.00 0.00 H new ATOM 74 N GLN A 7 -2.672 13.508 -1.986 1.00 0.00 N ATOM 75 CA GLN A 7 -1.571 13.421 -2.952 1.00 0.00 C ATOM 76 C GLN A 7 -0.583 12.327 -2.483 1.00 0.00 C ATOM 77 O GLN A 7 -0.629 11.954 -1.308 1.00 0.00 O ATOM 78 CB GLN A 7 -0.865 14.791 -3.066 1.00 0.00 C ATOM 79 CG GLN A 7 -1.815 15.958 -3.395 1.00 0.00 C ATOM 80 CD GLN A 7 -1.089 17.174 -3.964 1.00 0.00 C ATOM 81 OE1 GLN A 7 0.037 17.492 -3.618 1.00 0.00 O ATOM 82 NE2 GLN A 7 -1.708 17.900 -4.876 1.00 0.00 N ATOM 0 H GLN A 7 -2.357 13.335 -1.032 1.00 0.00 H new ATOM 0 HA GLN A 7 -1.954 13.156 -3.937 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.355 15.005 -2.127 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.099 14.730 -3.839 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.563 15.620 -4.112 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.349 16.251 -2.491 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.650 17.647 -5.176 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -1.245 18.714 -5.281 1.00 0.00 H new ATOM 91 N PRO A 8 0.310 11.791 -3.345 1.00 0.00 N ATOM 92 CA PRO A 8 1.267 10.741 -2.968 1.00 0.00 C ATOM 93 C PRO A 8 2.376 11.269 -2.040 1.00 0.00 C ATOM 94 O PRO A 8 3.519 11.466 -2.448 1.00 0.00 O ATOM 95 CB PRO A 8 1.777 10.156 -4.293 1.00 0.00 C ATOM 96 CG PRO A 8 1.657 11.331 -5.259 1.00 0.00 C ATOM 97 CD PRO A 8 0.386 12.032 -4.781 1.00 0.00 C ATOM 0 HA PRO A 8 0.802 9.958 -2.370 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.806 9.806 -4.210 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.176 9.306 -4.616 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.525 11.988 -5.207 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.571 10.998 -6.293 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.425 13.100 -4.996 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.493 11.636 -5.290 1.00 0.00 H new ATOM 105 N GLY A 9 2.008 11.485 -0.774 1.00 0.00 N ATOM 106 CA GLY A 9 2.871 12.049 0.268 1.00 0.00 C ATOM 107 C GLY A 9 2.145 12.696 1.451 1.00 0.00 C ATOM 108 O GLY A 9 2.728 13.548 2.110 1.00 0.00 O ATOM 0 H GLY A 9 1.071 11.265 -0.435 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.515 11.256 0.650 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.521 12.796 -0.189 1.00 0.00 H new ATOM 112 N GLU A 10 0.877 12.342 1.698 1.00 0.00 N ATOM 113 CA GLU A 10 -0.028 13.076 2.591 1.00 0.00 C ATOM 114 C GLU A 10 -0.633 12.174 3.679 1.00 0.00 C ATOM 115 O GLU A 10 -0.190 11.040 3.880 1.00 0.00 O ATOM 116 CB GLU A 10 -1.089 13.782 1.723 1.00 0.00 C ATOM 117 CG GLU A 10 -0.489 14.889 0.838 1.00 0.00 C ATOM 118 CD GLU A 10 -0.166 16.170 1.624 1.00 0.00 C ATOM 119 OE1 GLU A 10 0.606 16.093 2.614 1.00 0.00 O ATOM 120 OE2 GLU A 10 -0.765 17.214 1.288 1.00 0.00 O ATOM 0 H GLU A 10 0.444 11.522 1.274 1.00 0.00 H new ATOM 0 HA GLU A 10 0.530 13.830 3.147 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.585 13.045 1.091 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.853 14.213 2.369 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.421 14.518 0.367 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.189 15.126 0.037 1.00 0.00 H new ATOM 127 N PHE A 11 -1.606 12.676 4.450 1.00 0.00 N ATOM 128 CA PHE A 11 -2.318 11.945 5.506 1.00 0.00 C ATOM 129 C PHE A 11 -3.783 11.529 5.183 1.00 0.00 C ATOM 130 O PHE A 11 -4.751 12.251 4.901 1.00 0.00 O ATOM 131 CB PHE A 11 -2.164 12.694 6.836 1.00 0.00 C ATOM 132 CG PHE A 11 -2.942 12.146 8.023 1.00 0.00 C ATOM 133 CD1 PHE A 11 -3.168 10.764 8.191 1.00 0.00 C ATOM 134 CD2 PHE A 11 -3.477 13.038 8.968 1.00 0.00 C ATOM 135 CE1 PHE A 11 -4.008 10.293 9.213 1.00 0.00 C ATOM 136 CE2 PHE A 11 -4.316 12.563 9.985 1.00 0.00 C ATOM 137 CZ PHE A 11 -4.599 11.200 10.097 1.00 0.00 C ATOM 0 H PHE A 11 -1.931 13.638 4.352 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.836 10.971 5.587 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.106 12.706 7.099 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.466 13.730 6.680 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.690 10.060 7.526 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.241 14.090 8.910 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.197 9.235 9.315 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.748 13.258 10.689 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.272 10.848 10.864 1.00 0.00 H new ATOM 147 N ALA A 12 -3.981 10.204 5.278 1.00 0.00 N ATOM 148 CA ALA A 12 -5.269 9.511 5.240 1.00 0.00 C ATOM 149 C ALA A 12 -5.796 9.143 6.647 1.00 0.00 C ATOM 150 O ALA A 12 -5.293 8.217 7.282 1.00 0.00 O ATOM 151 CB ALA A 12 -5.093 8.263 4.370 1.00 0.00 C ATOM 0 H ALA A 12 -3.201 9.557 5.389 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.022 10.177 4.818 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.036 7.719 4.319 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.790 8.559 3.366 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.327 7.621 4.806 1.00 0.00 H new ATOM 157 N CYS A 13 -6.816 9.865 7.126 1.00 0.00 N ATOM 158 CA CYS A 13 -7.477 9.658 8.410 1.00 0.00 C ATOM 159 C CYS A 13 -8.523 8.560 8.318 1.00 0.00 C ATOM 160 O CYS A 13 -9.487 8.683 7.555 1.00 0.00 O ATOM 161 CB CYS A 13 -8.216 10.932 8.747 1.00 0.00 C ATOM 162 SG CYS A 13 -9.335 10.883 10.152 1.00 0.00 S ATOM 0 H CYS A 13 -7.217 10.643 6.602 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.727 9.386 9.153 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.478 11.713 8.930 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.788 11.233 7.869 1.00 0.00 H new ATOM 167 N ALA A 14 -8.424 7.533 9.176 1.00 0.00 N ATOM 168 CA ALA A 14 -9.394 6.437 9.270 1.00 0.00 C ATOM 169 C ALA A 14 -10.864 6.858 9.507 1.00 0.00 C ATOM 170 O ALA A 14 -11.758 6.055 9.242 1.00 0.00 O ATOM 171 CB ALA A 14 -8.927 5.456 10.351 1.00 0.00 C ATOM 0 H ALA A 14 -7.651 7.442 9.836 1.00 0.00 H new ATOM 0 HA ALA A 14 -9.414 5.967 8.287 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.640 4.636 10.431 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -7.947 5.060 10.084 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -8.861 5.974 11.308 1.00 0.00 H new ATOM 177 N ASN A 15 -11.153 8.109 9.906 1.00 0.00 N ATOM 178 CA ASN A 15 -12.521 8.648 9.863 1.00 0.00 C ATOM 179 C ASN A 15 -13.039 8.732 8.412 1.00 0.00 C ATOM 180 O ASN A 15 -14.227 8.478 8.202 1.00 0.00 O ATOM 181 CB ASN A 15 -12.568 10.016 10.575 1.00 0.00 C ATOM 182 CG ASN A 15 -13.941 10.648 10.789 1.00 0.00 C ATOM 183 OD1 ASN A 15 -14.043 11.683 11.431 1.00 0.00 O ATOM 184 ND2 ASN A 15 -15.025 10.122 10.257 1.00 0.00 N ATOM 0 H ASN A 15 -10.457 8.764 10.261 1.00 0.00 H new ATOM 0 HA ASN A 15 -13.187 7.969 10.395 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -12.092 9.905 11.549 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -11.960 10.716 10.001 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -15.928 10.578 10.384 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -14.961 9.259 9.718 1.00 0.00 H new ATOM 191 N SER A 16 -12.154 9.053 7.451 1.00 0.00 N ATOM 192 CA SER A 16 -12.242 9.045 5.969 1.00 0.00 C ATOM 193 C SER A 16 -11.709 10.358 5.365 1.00 0.00 C ATOM 194 O SER A 16 -12.398 10.984 4.560 1.00 0.00 O ATOM 195 CB SER A 16 -13.631 8.711 5.385 1.00 0.00 C ATOM 196 OG SER A 16 -14.097 7.468 5.853 1.00 0.00 O ATOM 0 H SER A 16 -11.226 9.370 7.732 1.00 0.00 H new ATOM 0 HA SER A 16 -11.601 8.214 5.674 1.00 0.00 H new ATOM 0 HB2 SER A 16 -14.340 9.493 5.657 1.00 0.00 H new ATOM 0 HB3 SER A 16 -13.576 8.695 4.297 1.00 0.00 H new ATOM 0 HG SER A 16 -14.553 7.592 6.712 1.00 0.00 H new ATOM 202 N ARG A 17 -10.508 10.813 5.782 1.00 0.00 N ATOM 203 CA ARG A 17 -10.052 12.181 5.453 1.00 0.00 C ATOM 204 C ARG A 17 -8.703 12.286 4.754 1.00 0.00 C ATOM 205 O ARG A 17 -7.692 11.710 5.135 1.00 0.00 O ATOM 206 CB ARG A 17 -10.095 13.119 6.668 1.00 0.00 C ATOM 207 CG ARG A 17 -11.262 12.857 7.628 1.00 0.00 C ATOM 208 CD ARG A 17 -11.052 13.707 8.877 1.00 0.00 C ATOM 209 NE ARG A 17 -12.217 13.664 9.779 1.00 0.00 N ATOM 210 CZ ARG A 17 -13.291 14.442 9.716 1.00 0.00 C ATOM 211 NH1 ARG A 17 -13.379 15.456 8.886 1.00 0.00 N ATOM 212 NH2 ARG A 17 -14.317 14.197 10.488 1.00 0.00 N ATOM 0 H ARG A 17 -9.848 10.266 6.336 1.00 0.00 H new ATOM 0 HA ARG A 17 -10.784 12.507 4.714 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -9.159 13.024 7.218 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.154 14.149 6.315 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -12.210 13.109 7.152 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -11.308 11.800 7.891 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -10.168 13.356 9.410 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -10.858 14.739 8.584 1.00 0.00 H new ATOM 0 HE ARG A 17 -12.196 12.968 10.525 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -12.604 15.670 8.258 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -14.222 16.029 8.869 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -14.291 13.410 11.136 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -15.144 14.793 10.442 1.00 0.00 H new ATOM 226 N CYS A 18 -8.634 13.131 3.719 1.00 0.00 N ATOM 227 CA CYS A 18 -7.343 13.582 3.202 1.00 0.00 C ATOM 228 C CYS A 18 -6.978 14.957 3.766 1.00 0.00 C ATOM 229 O CYS A 18 -7.706 15.935 3.601 1.00 0.00 O ATOM 230 CB CYS A 18 -7.237 13.458 1.680 1.00 0.00 C ATOM 231 SG CYS A 18 -7.506 14.900 0.626 1.00 0.00 S ATOM 0 H CYS A 18 -9.446 13.510 3.231 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.574 12.901 3.566 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.241 13.076 1.456 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.949 12.694 1.368 1.00 0.00 H new ATOM 236 N ILE A 19 -5.844 14.995 4.463 1.00 0.00 N ATOM 237 CA ILE A 19 -5.164 16.193 4.970 1.00 0.00 C ATOM 238 C ILE A 19 -3.668 15.949 4.786 1.00 0.00 C ATOM 239 O ILE A 19 -3.373 14.797 4.489 1.00 0.00 O ATOM 240 CB ILE A 19 -5.483 16.423 6.467 1.00 0.00 C ATOM 241 CG1 ILE A 19 -5.401 15.122 7.301 1.00 0.00 C ATOM 242 CG2 ILE A 19 -6.825 17.152 6.633 1.00 0.00 C ATOM 243 CD1 ILE A 19 -6.677 14.294 7.480 1.00 0.00 C ATOM 0 H ILE A 19 -5.342 14.141 4.705 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.497 17.081 4.432 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.707 17.073 6.871 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.649 14.480 6.842 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -5.033 15.385 8.293 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -7.028 17.303 7.693 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.778 18.119 6.131 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.622 16.553 6.192 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.458 13.415 8.087 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.436 14.898 7.977 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.046 13.979 6.504 1.00 0.00 H new ATOM 255 N GLN A 20 -2.856 16.978 5.024 1.00 0.00 N ATOM 256 CA GLN A 20 -1.450 17.027 4.677 1.00 0.00 C ATOM 257 C GLN A 20 -0.529 16.607 5.824 1.00 0.00 C ATOM 258 O GLN A 20 -0.839 16.951 6.966 1.00 0.00 O ATOM 259 CB GLN A 20 -1.104 18.457 4.200 1.00 0.00 C ATOM 260 CG GLN A 20 -1.388 19.547 5.256 1.00 0.00 C ATOM 261 CD GLN A 20 -0.911 20.957 4.917 1.00 0.00 C ATOM 262 OE1 GLN A 20 -0.781 21.796 5.807 1.00 0.00 O ATOM 263 NE2 GLN A 20 -0.658 21.279 3.663 1.00 0.00 N ATOM 0 H GLN A 20 -3.179 17.830 5.482 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.280 16.304 3.879 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.050 18.494 3.926 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.676 18.679 3.299 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.463 19.582 5.431 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -0.922 19.244 6.194 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -0.766 20.582 2.926 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -0.354 22.225 3.431 1.00 0.00 H new ATOM 272 N GLU A 21 0.595 15.983 5.453 1.00 0.00 N ATOM 273 CA GLU A 21 1.541 15.260 6.314 1.00 0.00 C ATOM 274 C GLU A 21 2.167 16.116 7.425 1.00 0.00 C ATOM 275 O GLU A 21 2.568 15.599 8.460 1.00 0.00 O ATOM 276 CB GLU A 21 2.591 14.601 5.395 1.00 0.00 C ATOM 277 CG GLU A 21 3.768 13.926 6.115 1.00 0.00 C ATOM 278 CD GLU A 21 4.344 12.742 5.323 1.00 0.00 C ATOM 279 OE1 GLU A 21 3.671 11.679 5.306 1.00 0.00 O ATOM 280 OE2 GLU A 21 5.464 12.883 4.784 1.00 0.00 O ATOM 0 H GLU A 21 0.889 15.968 4.476 1.00 0.00 H new ATOM 0 HA GLU A 21 0.998 14.499 6.874 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.091 13.856 4.776 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.987 15.361 4.721 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.554 14.661 6.286 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.439 13.578 7.094 1.00 0.00 H new ATOM 287 N ARG A 22 2.075 17.448 7.326 1.00 0.00 N ATOM 288 CA ARG A 22 2.298 18.357 8.462 1.00 0.00 C ATOM 289 C ARG A 22 1.521 17.934 9.731 1.00 0.00 C ATOM 290 O ARG A 22 1.952 18.282 10.825 1.00 0.00 O ATOM 291 CB ARG A 22 2.005 19.793 7.994 1.00 0.00 C ATOM 292 CG ARG A 22 1.710 20.789 9.126 1.00 0.00 C ATOM 293 CD ARG A 22 1.390 22.161 8.528 1.00 0.00 C ATOM 294 NE ARG A 22 0.502 22.927 9.419 1.00 0.00 N ATOM 295 CZ ARG A 22 -0.681 23.464 9.136 1.00 0.00 C ATOM 296 NH1 ARG A 22 -1.228 23.429 7.939 1.00 0.00 N ATOM 297 NH2 ARG A 22 -1.361 24.057 10.088 1.00 0.00 N ATOM 0 H ARG A 22 1.844 17.928 6.456 1.00 0.00 H new ATOM 0 HA ARG A 22 3.340 18.305 8.778 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.859 20.156 7.422 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.153 19.773 7.315 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.870 20.437 9.725 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.569 20.863 9.793 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.314 22.715 8.364 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.916 22.037 7.554 1.00 0.00 H new ATOM 0 HE ARG A 22 0.837 23.063 10.373 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.740 22.972 7.169 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.140 23.859 7.782 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.981 24.103 11.034 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.270 24.473 9.883 1.00 0.00 H new ATOM 311 N TRP A 23 0.400 17.212 9.580 1.00 0.00 N ATOM 312 CA TRP A 23 -0.549 16.871 10.643 1.00 0.00 C ATOM 313 C TRP A 23 -0.276 15.415 11.154 1.00 0.00 C ATOM 314 O TRP A 23 -0.834 14.858 12.108 1.00 0.00 O ATOM 315 CB TRP A 23 -1.978 17.128 10.079 1.00 0.00 C ATOM 316 CG TRP A 23 -2.378 18.459 9.430 1.00 0.00 C ATOM 317 CD1 TRP A 23 -1.567 19.345 8.809 1.00 0.00 C ATOM 318 CD2 TRP A 23 -3.719 19.029 9.219 1.00 0.00 C ATOM 319 NE1 TRP A 23 -2.264 20.429 8.325 1.00 0.00 N ATOM 320 CE2 TRP A 23 -3.604 20.294 8.563 1.00 0.00 C ATOM 321 CE3 TRP A 23 -5.038 18.599 9.463 1.00 0.00 C ATOM 322 CZ2 TRP A 23 -4.705 21.104 8.240 1.00 0.00 C ATOM 323 CZ3 TRP A 23 -6.156 19.405 9.177 1.00 0.00 C ATOM 324 CH2 TRP A 23 -5.995 20.662 8.570 1.00 0.00 C ATOM 0 H TRP A 23 0.121 16.835 8.674 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.437 17.492 11.532 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.166 16.350 9.339 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.673 16.960 10.901 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.500 19.217 8.705 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.838 21.226 7.852 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.197 17.617 9.884 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.561 22.053 7.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -7.146 19.054 9.426 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.855 21.281 8.360 1.00 0.00 H new ATOM 335 N LYS A 24 0.696 14.707 10.534 1.00 0.00 N ATOM 336 CA LYS A 24 1.215 13.437 11.052 1.00 0.00 C ATOM 337 C LYS A 24 2.214 13.716 12.179 1.00 0.00 C ATOM 338 O LYS A 24 3.230 14.369 11.947 1.00 0.00 O ATOM 339 CB LYS A 24 1.885 12.664 9.906 1.00 0.00 C ATOM 340 CG LYS A 24 0.883 12.286 8.805 1.00 0.00 C ATOM 341 CD LYS A 24 1.579 11.677 7.576 1.00 0.00 C ATOM 342 CE LYS A 24 1.050 10.339 7.066 1.00 0.00 C ATOM 343 NZ LYS A 24 1.594 10.080 5.712 1.00 0.00 N ATOM 0 H LYS A 24 1.136 15.006 9.664 1.00 0.00 H new ATOM 0 HA LYS A 24 0.402 12.833 11.455 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.683 13.270 9.477 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.348 11.760 10.301 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.160 11.574 9.202 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.325 13.172 8.503 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.516 12.398 6.761 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.636 11.554 7.813 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.339 9.538 7.746 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.039 10.354 7.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.923 9.095 5.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.850 10.240 5.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.391 10.723 5.529 1.00 0.00 H new ATOM 357 N CYS A 25 1.944 13.173 13.370 1.00 0.00 N ATOM 358 CA CYS A 25 2.683 13.438 14.613 1.00 0.00 C ATOM 359 C CYS A 25 3.001 14.913 14.893 1.00 0.00 C ATOM 360 O CYS A 25 4.135 15.266 15.225 1.00 0.00 O ATOM 361 CB CYS A 25 3.891 12.521 14.825 1.00 0.00 C ATOM 362 SG CYS A 25 4.966 12.129 13.423 1.00 0.00 S ATOM 0 H CYS A 25 1.178 12.513 13.502 1.00 0.00 H new ATOM 0 HA CYS A 25 1.959 13.171 15.383 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.513 12.973 15.598 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.519 11.578 15.226 1.00 0.00 H new ATOM 367 N ASP A 26 1.984 15.770 14.835 1.00 0.00 N ATOM 368 CA ASP A 26 2.072 17.120 15.392 1.00 0.00 C ATOM 369 C ASP A 26 1.613 17.200 16.859 1.00 0.00 C ATOM 370 O ASP A 26 1.909 18.191 17.530 1.00 0.00 O ATOM 371 CB ASP A 26 1.199 18.072 14.562 1.00 0.00 C ATOM 372 CG ASP A 26 -0.235 17.563 14.558 1.00 0.00 C ATOM 373 OD1 ASP A 26 -0.442 16.595 13.799 1.00 0.00 O ATOM 374 OD2 ASP A 26 -1.034 18.093 15.363 1.00 0.00 O ATOM 0 H ASP A 26 1.085 15.553 14.406 1.00 0.00 H new ATOM 0 HA ASP A 26 3.124 17.404 15.356 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.239 19.078 14.980 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.578 18.135 13.542 1.00 0.00 H new ATOM 379 N GLY A 27 0.899 16.184 17.358 1.00 0.00 N ATOM 380 CA GLY A 27 0.254 16.179 18.664 1.00 0.00 C ATOM 381 C GLY A 27 -1.280 16.295 18.672 1.00 0.00 C ATOM 382 O GLY A 27 -1.829 16.050 19.747 1.00 0.00 O ATOM 0 H GLY A 27 0.753 15.317 16.842 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.529 15.257 19.177 1.00 0.00 H new ATOM 0 HA3 GLY A 27 0.662 17.003 19.249 1.00 0.00 H new ATOM 386 N ASP A 28 -1.987 16.623 17.569 1.00 0.00 N ATOM 387 CA ASP A 28 -3.458 16.756 17.594 1.00 0.00 C ATOM 388 C ASP A 28 -4.275 15.782 16.711 1.00 0.00 C ATOM 389 O ASP A 28 -4.010 15.332 15.590 1.00 0.00 O ATOM 390 CB ASP A 28 -3.902 18.221 17.409 1.00 0.00 C ATOM 391 CG ASP A 28 -5.328 18.524 17.926 1.00 0.00 C ATOM 392 OD1 ASP A 28 -5.908 17.691 18.673 1.00 0.00 O ATOM 393 OD2 ASP A 28 -5.834 19.613 17.580 1.00 0.00 O ATOM 0 H ASP A 28 -1.566 16.799 16.657 1.00 0.00 H new ATOM 0 HA ASP A 28 -3.714 16.427 18.601 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -3.195 18.871 17.925 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -3.851 18.473 16.350 1.00 0.00 H new ATOM 398 N ASN A 29 -5.439 15.431 17.271 1.00 0.00 N ATOM 399 CA ASN A 29 -6.544 14.699 16.655 1.00 0.00 C ATOM 400 C ASN A 29 -7.192 15.520 15.522 1.00 0.00 C ATOM 401 O ASN A 29 -8.404 15.738 15.473 1.00 0.00 O ATOM 402 CB ASN A 29 -7.593 14.243 17.698 1.00 0.00 C ATOM 403 CG ASN A 29 -7.198 14.288 19.174 1.00 0.00 C ATOM 404 OD1 ASN A 29 -7.148 13.259 19.834 1.00 0.00 O ATOM 405 ND2 ASN A 29 -6.938 15.439 19.771 1.00 0.00 N ATOM 0 H ASN A 29 -5.645 15.671 18.241 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.125 13.795 16.214 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -8.482 14.860 17.570 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.879 13.219 17.459 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.701 15.457 20.763 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.974 16.309 19.239 1.00 0.00 H new ATOM 412 N ASP A 30 -6.383 15.934 14.559 1.00 0.00 N ATOM 413 CA ASP A 30 -6.772 16.600 13.333 1.00 0.00 C ATOM 414 C ASP A 30 -7.801 15.738 12.572 1.00 0.00 C ATOM 415 O ASP A 30 -8.753 16.233 11.966 1.00 0.00 O ATOM 416 CB ASP A 30 -5.454 16.872 12.592 1.00 0.00 C ATOM 417 CG ASP A 30 -4.974 15.722 11.699 1.00 0.00 C ATOM 418 OD1 ASP A 30 -5.683 15.489 10.691 1.00 0.00 O ATOM 419 OD2 ASP A 30 -3.924 15.098 11.964 1.00 0.00 O ATOM 0 H ASP A 30 -5.373 15.804 14.620 1.00 0.00 H new ATOM 0 HA ASP A 30 -7.290 17.548 13.478 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.575 17.765 11.978 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.679 17.092 13.326 1.00 0.00 H new ATOM 424 N CYS A 31 -7.648 14.421 12.742 1.00 0.00 N ATOM 425 CA CYS A 31 -8.505 13.359 12.268 1.00 0.00 C ATOM 426 C CYS A 31 -9.812 13.159 13.051 1.00 0.00 C ATOM 427 O CYS A 31 -10.704 12.468 12.551 1.00 0.00 O ATOM 428 CB CYS A 31 -7.598 12.122 12.260 1.00 0.00 C ATOM 429 SG CYS A 31 -8.232 10.510 11.783 1.00 0.00 S ATOM 0 H CYS A 31 -6.850 14.052 13.260 1.00 0.00 H new ATOM 0 HA CYS A 31 -8.901 13.598 11.281 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.761 12.344 11.598 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.190 12.019 13.265 1.00 0.00 H new ATOM 434 N LEU A 32 -9.953 13.727 14.260 1.00 0.00 N ATOM 435 CA LEU A 32 -11.000 13.457 15.268 1.00 0.00 C ATOM 436 C LEU A 32 -10.998 12.003 15.793 1.00 0.00 C ATOM 437 O LEU A 32 -11.151 11.780 16.988 1.00 0.00 O ATOM 438 CB LEU A 32 -12.370 13.984 14.757 1.00 0.00 C ATOM 439 CG LEU A 32 -13.615 13.103 15.002 1.00 0.00 C ATOM 440 CD1 LEU A 32 -14.114 13.151 16.452 1.00 0.00 C ATOM 441 CD2 LEU A 32 -14.776 13.616 14.146 1.00 0.00 C ATOM 0 H LEU A 32 -9.295 14.436 14.584 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.769 14.021 16.172 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -12.550 14.954 15.220 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -12.285 14.153 13.684 1.00 0.00 H new ATOM 0 HG LEU A 32 -13.313 12.085 14.755 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -14.990 12.511 16.557 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -13.327 12.801 17.119 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -14.380 14.176 16.711 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -15.656 12.996 14.317 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -15.001 14.647 14.418 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -14.499 13.570 13.093 1.00 0.00 H new ATOM 453 N ASP A 33 -10.762 11.020 14.923 1.00 0.00 N ATOM 454 CA ASP A 33 -10.629 9.588 15.215 1.00 0.00 C ATOM 455 C ASP A 33 -9.323 9.292 15.965 1.00 0.00 C ATOM 456 O ASP A 33 -9.201 8.248 16.598 1.00 0.00 O ATOM 457 CB ASP A 33 -10.755 8.844 13.866 1.00 0.00 C ATOM 458 CG ASP A 33 -9.831 7.635 13.635 1.00 0.00 C ATOM 459 OD1 ASP A 33 -8.644 7.852 13.281 1.00 0.00 O ATOM 460 OD2 ASP A 33 -10.357 6.504 13.698 1.00 0.00 O ATOM 0 H ASP A 33 -10.651 11.214 13.928 1.00 0.00 H new ATOM 0 HA ASP A 33 -11.413 9.240 15.888 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -11.786 8.505 13.764 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.575 9.563 13.067 1.00 0.00 H new ATOM 465 N ASN A 34 -8.392 10.254 15.924 1.00 0.00 N ATOM 466 CA ASN A 34 -6.998 10.146 16.307 1.00 0.00 C ATOM 467 C ASN A 34 -6.359 8.920 15.647 1.00 0.00 C ATOM 468 O ASN A 34 -6.186 7.869 16.265 1.00 0.00 O ATOM 469 CB ASN A 34 -6.868 10.207 17.842 1.00 0.00 C ATOM 470 CG ASN A 34 -5.440 10.447 18.309 1.00 0.00 C ATOM 471 OD1 ASN A 34 -4.496 9.796 17.897 1.00 0.00 O ATOM 472 ND2 ASN A 34 -5.229 11.400 19.192 1.00 0.00 N ATOM 0 H ASN A 34 -8.621 11.193 15.597 1.00 0.00 H new ATOM 0 HA ASN A 34 -6.428 10.997 15.934 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.508 11.003 18.224 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -7.232 9.273 18.269 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -4.283 11.587 19.524 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -6.012 11.951 19.544 1.00 0.00 H new ATOM 479 N SER A 35 -6.020 9.082 14.361 1.00 0.00 N ATOM 480 CA SER A 35 -5.181 8.127 13.669 1.00 0.00 C ATOM 481 C SER A 35 -3.758 8.532 13.993 1.00 0.00 C ATOM 482 O SER A 35 -3.246 7.940 14.928 1.00 0.00 O ATOM 483 CB SER A 35 -5.529 8.074 12.179 1.00 0.00 C ATOM 484 OG SER A 35 -6.730 7.373 11.892 1.00 0.00 O ATOM 0 H SER A 35 -6.321 9.871 13.788 1.00 0.00 H new ATOM 0 HA SER A 35 -5.334 7.098 13.993 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.615 9.092 11.800 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.707 7.602 11.641 1.00 0.00 H new ATOM 0 HG SER A 35 -7.499 7.928 12.138 1.00 0.00 H new ATOM 490 N ASP A 36 -3.312 9.591 13.328 1.00 0.00 N ATOM 491 CA ASP A 36 -2.072 10.326 13.297 1.00 0.00 C ATOM 492 C ASP A 36 -1.246 10.145 14.573 1.00 0.00 C ATOM 493 O ASP A 36 -0.199 9.487 14.735 1.00 0.00 O ATOM 494 CB ASP A 36 -2.425 11.824 12.945 1.00 0.00 C ATOM 495 CG ASP A 36 -3.844 12.405 13.330 1.00 0.00 C ATOM 496 OD1 ASP A 36 -4.840 11.633 13.290 1.00 0.00 O ATOM 497 OD2 ASP A 36 -4.015 13.602 13.651 1.00 0.00 O ATOM 0 H ASP A 36 -3.956 10.030 12.669 1.00 0.00 H new ATOM 0 HA ASP A 36 -1.408 9.935 12.526 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -1.675 12.456 13.420 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -2.306 11.942 11.868 1.00 0.00 H new ATOM 502 N GLU A 37 -1.811 10.769 15.588 1.00 0.00 N ATOM 503 CA GLU A 37 -1.217 10.950 16.901 1.00 0.00 C ATOM 504 C GLU A 37 -1.180 9.684 17.752 1.00 0.00 C ATOM 505 O GLU A 37 -0.728 9.732 18.895 1.00 0.00 O ATOM 506 CB GLU A 37 -1.918 12.113 17.596 1.00 0.00 C ATOM 507 CG GLU A 37 -2.066 13.294 16.633 1.00 0.00 C ATOM 508 CD GLU A 37 -0.715 13.843 16.131 1.00 0.00 C ATOM 509 OE1 GLU A 37 0.298 13.547 16.808 1.00 0.00 O ATOM 510 OE2 GLU A 37 -0.621 14.590 15.131 1.00 0.00 O ATOM 0 H GLU A 37 -2.740 11.184 15.518 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.162 11.190 16.764 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.900 11.797 17.949 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.348 12.419 18.473 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.665 12.983 15.777 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.613 14.094 17.131 1.00 0.00 H new ATOM 517 N ALA A 38 -1.548 8.537 17.178 1.00 0.00 N ATOM 518 CA ALA A 38 -1.346 7.212 17.732 1.00 0.00 C ATOM 519 C ALA A 38 -0.468 6.404 16.755 1.00 0.00 C ATOM 520 O ALA A 38 -0.713 6.541 15.552 1.00 0.00 O ATOM 521 CB ALA A 38 -2.732 6.573 17.859 1.00 0.00 C ATOM 0 H ALA A 38 -2.016 8.514 16.272 1.00 0.00 H new ATOM 0 HA ALA A 38 -0.852 7.241 18.703 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.633 5.570 18.273 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.353 7.179 18.519 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.198 6.515 16.875 1.00 0.00 H new ATOM 527 N PRO A 39 0.446 5.543 17.251 1.00 0.00 N ATOM 528 CA PRO A 39 1.482 4.846 16.477 1.00 0.00 C ATOM 529 C PRO A 39 0.939 3.743 15.546 1.00 0.00 C ATOM 530 O PRO A 39 1.685 2.871 15.108 1.00 0.00 O ATOM 531 CB PRO A 39 2.468 4.316 17.526 1.00 0.00 C ATOM 532 CG PRO A 39 1.574 4.045 18.731 1.00 0.00 C ATOM 533 CD PRO A 39 0.585 5.204 18.664 1.00 0.00 C ATOM 0 HA PRO A 39 1.963 5.526 15.773 1.00 0.00 H new ATOM 0 HB2 PRO A 39 2.972 3.411 17.186 1.00 0.00 H new ATOM 0 HB3 PRO A 39 3.244 5.046 17.755 1.00 0.00 H new ATOM 0 HG2 PRO A 39 1.075 3.079 18.659 1.00 0.00 H new ATOM 0 HG3 PRO A 39 2.137 4.044 19.664 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -0.376 4.920 19.092 1.00 0.00 H new ATOM 0 HD3 PRO A 39 0.948 6.059 19.235 1.00 0.00 H new ATOM 541 N ALA A 40 -0.352 3.805 15.206 1.00 0.00 N ATOM 542 CA ALA A 40 -0.876 3.250 13.963 1.00 0.00 C ATOM 543 C ALA A 40 -0.396 4.089 12.764 1.00 0.00 C ATOM 544 O ALA A 40 -0.346 3.586 11.643 1.00 0.00 O ATOM 545 CB ALA A 40 -2.406 3.233 14.046 1.00 0.00 C ATOM 0 H ALA A 40 -1.063 4.244 15.791 1.00 0.00 H new ATOM 0 HA ALA A 40 -0.511 2.233 13.821 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.816 2.821 13.124 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.718 2.617 14.889 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.774 4.250 14.184 1.00 0.00 H new ATOM 551 N LEU A 41 -0.001 5.347 13.020 1.00 0.00 N ATOM 552 CA LEU A 41 0.547 6.276 12.047 1.00 0.00 C ATOM 553 C LEU A 41 1.875 6.812 12.553 1.00 0.00 C ATOM 554 O LEU A 41 2.905 6.330 12.087 1.00 0.00 O ATOM 555 CB LEU A 41 -0.462 7.387 11.743 1.00 0.00 C ATOM 556 CG LEU A 41 -0.042 8.179 10.489 1.00 0.00 C ATOM 557 CD1 LEU A 41 -1.260 8.562 9.661 1.00 0.00 C ATOM 558 CD2 LEU A 41 0.738 9.458 10.781 1.00 0.00 C ATOM 0 H LEU A 41 -0.062 5.751 13.954 1.00 0.00 H new ATOM 0 HA LEU A 41 0.737 5.762 11.105 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.451 6.955 11.591 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.536 8.061 12.597 1.00 0.00 H new ATOM 0 HG LEU A 41 0.619 7.502 9.947 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.941 9.120 8.781 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.785 7.660 9.348 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.928 9.181 10.261 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.993 9.951 9.843 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.127 10.126 11.388 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.652 9.211 11.321 1.00 0.00 H new ATOM 570 N CYS A 42 1.876 7.771 13.495 1.00 0.00 N ATOM 571 CA CYS A 42 3.160 8.256 14.023 1.00 0.00 C ATOM 572 C CYS A 42 3.210 8.432 15.546 1.00 0.00 C ATOM 573 O CYS A 42 4.041 7.777 16.173 1.00 0.00 O ATOM 574 CB CYS A 42 3.571 9.532 13.287 1.00 0.00 C ATOM 575 SG CYS A 42 5.214 10.144 13.722 1.00 0.00 S ATOM 0 H CYS A 42 1.044 8.208 13.891 1.00 0.00 H new ATOM 0 HA CYS A 42 3.888 7.468 13.829 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.538 9.345 12.214 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.838 10.311 13.498 1.00 0.00 H new ATOM 580 N HIS A 43 2.398 9.326 16.138 1.00 0.00 N ATOM 581 CA HIS A 43 2.498 9.825 17.529 1.00 0.00 C ATOM 582 C HIS A 43 3.836 10.498 17.901 1.00 0.00 C ATOM 583 O HIS A 43 3.826 11.623 18.390 1.00 0.00 O ATOM 584 CB HIS A 43 2.174 8.663 18.493 1.00 0.00 C ATOM 585 CG HIS A 43 2.176 8.952 19.976 1.00 0.00 C ATOM 586 ND1 HIS A 43 2.387 7.998 20.945 1.00 0.00 N ATOM 587 CD2 HIS A 43 1.914 10.138 20.614 1.00 0.00 C ATOM 588 CE1 HIS A 43 2.246 8.590 22.140 1.00 0.00 C ATOM 589 NE2 HIS A 43 1.993 9.900 21.994 1.00 0.00 N ATOM 0 H HIS A 43 1.613 9.743 15.637 1.00 0.00 H new ATOM 0 HA HIS A 43 1.770 10.631 17.620 1.00 0.00 H new ATOM 0 HB2 HIS A 43 1.190 8.275 18.230 1.00 0.00 H new ATOM 0 HB3 HIS A 43 2.892 7.864 18.307 1.00 0.00 H new ATOM 0 HD2 HIS A 43 1.688 11.082 20.140 1.00 0.00 H new ATOM 0 HE1 HIS A 43 2.325 8.082 23.090 1.00 0.00 H new ATOM 0 HE2 HIS A 43 1.880 10.587 22.740 1.00 0.00 H new