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= 0.838 K(o=1.4,f=-3.2) USER MOD Set 1.2: A 34 ASN : amide:sc= 0.612 K(o=1.4,f=-3.2!) USER MOD Single : A 7 GLN : amide:sc= 1.14 K(o=1.1,f=-0.12) USER MOD Single : A 15 ASN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 16 SER OG : rot 81:sc= 1.19 USER MOD Single : A 20 GLN : amide:sc= 0.65 K(o=0.65,f=-5.7!) USER MOD Single : A 24 LYS NZ :NH3+ 161:sc= 2.46 (180deg=1.06) USER MOD Single : A 35 SER OG : rot 31:sc= 0.921 USER MOD Single : A 43 HIS : no HE2:sc= 1.03 K(o=1,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 64 N CYS A 6 -5.355 12.444 -0.545 1.00 0.00 N ATOM 65 CA CYS A 6 -5.047 13.862 -0.757 1.00 0.00 C ATOM 66 C CYS A 6 -4.073 14.039 -1.934 1.00 0.00 C ATOM 67 O CYS A 6 -4.477 14.527 -2.986 1.00 0.00 O ATOM 68 CB CYS A 6 -4.573 14.580 0.527 1.00 0.00 C ATOM 69 SG CYS A 6 -5.613 15.949 1.121 1.00 0.00 S ATOM 0 HA CYS A 6 -5.980 14.357 -1.025 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.496 13.840 1.323 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.569 14.966 0.352 1.00 0.00 H new ATOM 74 N GLN A 7 -2.805 13.650 -1.748 1.00 0.00 N ATOM 75 CA GLN A 7 -1.712 13.723 -2.723 1.00 0.00 C ATOM 76 C GLN A 7 -0.711 12.573 -2.439 1.00 0.00 C ATOM 77 O GLN A 7 -0.765 11.981 -1.355 1.00 0.00 O ATOM 78 CB GLN A 7 -1.003 15.100 -2.632 1.00 0.00 C ATOM 79 CG GLN A 7 -1.920 16.328 -2.491 1.00 0.00 C ATOM 80 CD GLN A 7 -1.126 17.631 -2.540 1.00 0.00 C ATOM 81 OE1 GLN A 7 -0.886 18.184 -3.602 1.00 0.00 O ATOM 82 NE2 GLN A 7 -0.683 18.181 -1.425 1.00 0.00 N ATOM 0 H GLN A 7 -2.498 13.253 -0.860 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.110 13.616 -3.732 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.324 15.080 -1.780 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.391 15.230 -3.525 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.661 16.323 -3.290 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.466 16.269 -1.549 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.872 17.736 -0.527 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -0.152 19.051 -1.462 1.00 0.00 H new ATOM 91 N PRO A 8 0.241 12.255 -3.342 1.00 0.00 N ATOM 92 CA PRO A 8 1.306 11.282 -3.076 1.00 0.00 C ATOM 93 C PRO A 8 2.315 11.795 -2.033 1.00 0.00 C ATOM 94 O PRO A 8 3.418 12.221 -2.370 1.00 0.00 O ATOM 95 CB PRO A 8 1.927 10.963 -4.445 1.00 0.00 C ATOM 96 CG PRO A 8 1.682 12.242 -5.241 1.00 0.00 C ATOM 97 CD PRO A 8 0.319 12.703 -4.729 1.00 0.00 C ATOM 0 HA PRO A 8 0.920 10.370 -2.620 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.990 10.736 -4.363 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.452 10.100 -4.912 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.456 12.987 -5.058 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.668 12.054 -6.315 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.223 13.787 -4.796 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.487 12.274 -5.324 1.00 0.00 H new ATOM 105 N GLY A 9 1.922 11.725 -0.755 1.00 0.00 N ATOM 106 CA GLY A 9 2.737 12.152 0.391 1.00 0.00 C ATOM 107 C GLY A 9 1.992 12.908 1.490 1.00 0.00 C ATOM 108 O GLY A 9 2.529 13.871 2.022 1.00 0.00 O ATOM 0 H GLY A 9 1.009 11.362 -0.482 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.200 11.270 0.833 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.544 12.785 0.023 1.00 0.00 H new ATOM 112 N GLU A 10 0.758 12.502 1.811 1.00 0.00 N ATOM 113 CA GLU A 10 -0.156 13.230 2.703 1.00 0.00 C ATOM 114 C GLU A 10 -0.781 12.299 3.751 1.00 0.00 C ATOM 115 O GLU A 10 -0.341 11.157 3.919 1.00 0.00 O ATOM 116 CB GLU A 10 -1.220 13.930 1.847 1.00 0.00 C ATOM 117 CG GLU A 10 -0.647 15.008 0.926 1.00 0.00 C ATOM 118 CD GLU A 10 -0.272 16.315 1.633 1.00 0.00 C ATOM 119 OE1 GLU A 10 0.437 16.267 2.666 1.00 0.00 O ATOM 120 OE2 GLU A 10 -0.741 17.368 1.138 1.00 0.00 O ATOM 0 H GLU A 10 0.356 11.637 1.449 1.00 0.00 H new ATOM 0 HA GLU A 10 0.401 13.981 3.263 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.738 13.185 1.243 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.964 14.381 2.503 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.239 14.611 0.430 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.377 15.228 0.147 1.00 0.00 H new ATOM 127 N PHE A 11 -1.778 12.774 4.508 1.00 0.00 N ATOM 128 CA PHE A 11 -2.481 12.022 5.551 1.00 0.00 C ATOM 129 C PHE A 11 -3.975 11.668 5.273 1.00 0.00 C ATOM 130 O PHE A 11 -4.931 12.432 5.072 1.00 0.00 O ATOM 131 CB PHE A 11 -2.235 12.710 6.898 1.00 0.00 C ATOM 132 CG PHE A 11 -2.982 12.136 8.086 1.00 0.00 C ATOM 133 CD1 PHE A 11 -3.210 10.750 8.210 1.00 0.00 C ATOM 134 CD2 PHE A 11 -3.476 13.002 9.077 1.00 0.00 C ATOM 135 CE1 PHE A 11 -4.022 10.250 9.239 1.00 0.00 C ATOM 136 CE2 PHE A 11 -4.287 12.500 10.102 1.00 0.00 C ATOM 137 CZ PHE A 11 -4.583 11.133 10.167 1.00 0.00 C ATOM 0 H PHE A 11 -2.129 13.726 4.406 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.049 11.021 5.566 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.167 12.672 7.113 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.503 13.762 6.800 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.756 10.068 7.507 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.230 14.053 9.048 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.213 9.190 9.314 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.687 13.172 10.847 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.245 10.760 10.934 1.00 0.00 H new ATOM 147 N ALA A 12 -4.214 10.345 5.304 1.00 0.00 N ATOM 148 CA ALA A 12 -5.529 9.698 5.287 1.00 0.00 C ATOM 149 C ALA A 12 -6.014 9.291 6.694 1.00 0.00 C ATOM 150 O ALA A 12 -5.513 8.332 7.279 1.00 0.00 O ATOM 151 CB ALA A 12 -5.454 8.482 4.362 1.00 0.00 C ATOM 0 H ALA A 12 -3.453 9.667 5.344 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.262 10.414 4.917 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.424 7.985 4.335 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.184 8.806 3.357 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.701 7.788 4.734 1.00 0.00 H new ATOM 157 N CYS A 13 -7.006 10.012 7.227 1.00 0.00 N ATOM 158 CA CYS A 13 -7.663 9.745 8.495 1.00 0.00 C ATOM 159 C CYS A 13 -8.765 8.704 8.340 1.00 0.00 C ATOM 160 O CYS A 13 -9.747 8.910 7.615 1.00 0.00 O ATOM 161 CB CYS A 13 -8.314 11.036 8.934 1.00 0.00 C ATOM 162 SG CYS A 13 -9.322 10.934 10.411 1.00 0.00 S ATOM 0 H CYS A 13 -7.385 10.835 6.758 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.929 9.374 9.210 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.533 11.777 9.100 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.935 11.405 8.117 1.00 0.00 H new ATOM 167 N ALA A 14 -8.682 7.611 9.111 1.00 0.00 N ATOM 168 CA ALA A 14 -9.729 6.588 9.178 1.00 0.00 C ATOM 169 C ALA A 14 -11.128 7.089 9.618 1.00 0.00 C ATOM 170 O ALA A 14 -12.102 6.373 9.388 1.00 0.00 O ATOM 171 CB ALA A 14 -9.240 5.437 10.064 1.00 0.00 C ATOM 0 H ALA A 14 -7.880 7.413 9.709 1.00 0.00 H new ATOM 0 HA ALA A 14 -9.893 6.249 8.155 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -10.011 4.669 10.121 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.333 5.009 9.637 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.027 5.813 11.065 1.00 0.00 H new ATOM 177 N ASN A 15 -11.286 8.316 10.155 1.00 0.00 N ATOM 178 CA ASN A 15 -12.617 8.931 10.295 1.00 0.00 C ATOM 179 C ASN A 15 -13.248 9.250 8.922 1.00 0.00 C ATOM 180 O ASN A 15 -14.469 9.165 8.796 1.00 0.00 O ATOM 181 CB ASN A 15 -12.571 10.170 11.220 1.00 0.00 C ATOM 182 CG ASN A 15 -13.937 10.806 11.414 1.00 0.00 C ATOM 183 OD1 ASN A 15 -14.266 11.806 10.797 1.00 0.00 O ATOM 184 ND2 ASN A 15 -14.768 10.244 12.269 1.00 0.00 N ATOM 0 H ASN A 15 -10.517 8.893 10.495 1.00 0.00 H new ATOM 0 HA ASN A 15 -13.268 8.199 10.774 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -12.169 9.879 12.190 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -11.887 10.908 10.799 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -15.694 10.645 12.419 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -14.485 9.408 12.781 1.00 0.00 H new ATOM 191 N SER A 16 -12.416 9.533 7.901 1.00 0.00 N ATOM 192 CA SER A 16 -12.644 9.666 6.440 1.00 0.00 C ATOM 193 C SER A 16 -12.082 10.998 5.921 1.00 0.00 C ATOM 194 O SER A 16 -12.827 11.822 5.377 1.00 0.00 O ATOM 195 CB SER A 16 -14.101 9.478 5.965 1.00 0.00 C ATOM 196 OG SER A 16 -14.627 8.250 6.404 1.00 0.00 O ATOM 0 H SER A 16 -11.431 9.697 8.107 1.00 0.00 H new ATOM 0 HA SER A 16 -12.101 8.826 6.007 1.00 0.00 H new ATOM 0 HB2 SER A 16 -14.717 10.295 6.341 1.00 0.00 H new ATOM 0 HB3 SER A 16 -14.140 9.524 4.877 1.00 0.00 H new ATOM 0 HG SER A 16 -14.929 8.337 7.332 1.00 0.00 H new ATOM 202 N ARG A 17 -10.781 11.259 6.153 1.00 0.00 N ATOM 203 CA ARG A 17 -10.226 12.609 5.904 1.00 0.00 C ATOM 204 C ARG A 17 -8.913 12.643 5.116 1.00 0.00 C ATOM 205 O ARG A 17 -7.925 11.980 5.398 1.00 0.00 O ATOM 206 CB ARG A 17 -10.140 13.471 7.189 1.00 0.00 C ATOM 207 CG ARG A 17 -11.126 13.220 8.355 1.00 0.00 C ATOM 208 CD ARG A 17 -12.598 13.603 8.158 1.00 0.00 C ATOM 209 NE ARG A 17 -12.766 14.981 7.673 1.00 0.00 N ATOM 210 CZ ARG A 17 -13.200 15.368 6.479 1.00 0.00 C ATOM 211 NH1 ARG A 17 -13.470 14.525 5.504 1.00 0.00 N ATOM 212 NH2 ARG A 17 -13.371 16.648 6.242 1.00 0.00 N ATOM 0 H ARG A 17 -10.109 10.576 6.503 1.00 0.00 H new ATOM 0 HA ARG A 17 -10.963 13.065 5.243 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -9.131 13.360 7.587 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.251 14.513 6.889 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -11.089 12.158 8.599 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -10.756 13.761 9.226 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -13.057 12.914 7.449 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -13.129 13.488 9.103 1.00 0.00 H new ATOM 0 HE ARG A 17 -12.521 15.724 8.328 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -13.348 13.523 5.648 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -13.801 14.874 4.605 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -13.171 17.333 6.971 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -13.704 16.958 5.329 1.00 0.00 H new ATOM 226 N CYS A 18 -8.841 13.510 4.096 1.00 0.00 N ATOM 227 CA CYS A 18 -7.540 13.907 3.545 1.00 0.00 C ATOM 228 C CYS A 18 -7.104 15.255 4.120 1.00 0.00 C ATOM 229 O CYS A 18 -7.797 16.264 3.988 1.00 0.00 O ATOM 230 CB CYS A 18 -7.444 13.772 2.019 1.00 0.00 C ATOM 231 SG CYS A 18 -7.521 15.247 0.980 1.00 0.00 S ATOM 0 H CYS A 18 -9.648 13.941 3.645 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.796 13.184 3.880 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.505 13.266 1.796 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.247 13.108 1.700 1.00 0.00 H new ATOM 236 N ILE A 19 -5.961 15.226 4.800 1.00 0.00 N ATOM 237 CA ILE A 19 -5.221 16.382 5.313 1.00 0.00 C ATOM 238 C ILE A 19 -3.750 16.096 5.035 1.00 0.00 C ATOM 239 O ILE A 19 -3.497 14.938 4.721 1.00 0.00 O ATOM 240 CB ILE A 19 -5.459 16.581 6.831 1.00 0.00 C ATOM 241 CG1 ILE A 19 -5.417 15.258 7.637 1.00 0.00 C ATOM 242 CG2 ILE A 19 -6.738 17.396 7.077 1.00 0.00 C ATOM 243 CD1 ILE A 19 -6.726 14.484 7.812 1.00 0.00 C ATOM 0 H ILE A 19 -5.497 14.345 5.022 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.553 17.300 4.829 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.621 17.162 7.216 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.699 14.595 7.155 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -5.026 15.483 8.629 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.887 17.524 8.149 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.643 18.373 6.604 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.593 16.869 6.653 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.540 13.583 8.396 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.452 15.110 8.331 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.119 14.208 6.834 1.00 0.00 H new ATOM 255 N GLN A 20 -2.906 17.109 5.200 1.00 0.00 N ATOM 256 CA GLN A 20 -1.520 17.111 4.783 1.00 0.00 C ATOM 257 C GLN A 20 -0.562 16.682 5.894 1.00 0.00 C ATOM 258 O GLN A 20 -0.844 16.982 7.055 1.00 0.00 O ATOM 259 CB GLN A 20 -1.154 18.520 4.265 1.00 0.00 C ATOM 260 CG GLN A 20 -1.430 19.643 5.288 1.00 0.00 C ATOM 261 CD GLN A 20 -0.862 21.015 4.933 1.00 0.00 C ATOM 262 OE1 GLN A 20 -0.695 21.861 5.806 1.00 0.00 O ATOM 263 NE2 GLN A 20 -0.571 21.298 3.677 1.00 0.00 N ATOM 0 H GLN A 20 -3.186 17.983 5.646 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.410 16.374 3.988 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.098 18.536 3.995 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.719 18.722 3.355 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.509 19.738 5.414 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -1.022 19.340 6.252 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -0.709 20.595 2.951 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -0.208 22.219 3.433 1.00 0.00 H new ATOM 272 N GLU A 21 0.558 16.089 5.471 1.00 0.00 N ATOM 273 CA GLU A 21 1.529 15.341 6.276 1.00 0.00 C ATOM 274 C GLU A 21 2.186 16.161 7.398 1.00 0.00 C ATOM 275 O GLU A 21 2.614 15.616 8.406 1.00 0.00 O ATOM 276 CB GLU A 21 2.551 14.726 5.298 1.00 0.00 C ATOM 277 CG GLU A 21 3.756 14.031 5.945 1.00 0.00 C ATOM 278 CD GLU A 21 4.309 12.891 5.073 1.00 0.00 C ATOM 279 OE1 GLU A 21 3.631 11.833 5.004 1.00 0.00 O ATOM 280 OE2 GLU A 21 5.416 13.060 4.516 1.00 0.00 O ATOM 0 H GLU A 21 0.829 16.121 4.488 1.00 0.00 H new ATOM 0 HA GLU A 21 1.009 14.557 6.827 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.033 14.003 4.668 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.919 15.515 4.642 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.543 14.764 6.123 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.465 13.633 6.917 1.00 0.00 H new ATOM 287 N ARG A 22 2.090 17.495 7.345 1.00 0.00 N ATOM 288 CA ARG A 22 2.304 18.370 8.511 1.00 0.00 C ATOM 289 C ARG A 22 1.578 17.877 9.789 1.00 0.00 C ATOM 290 O ARG A 22 2.052 18.174 10.880 1.00 0.00 O ATOM 291 CB ARG A 22 1.951 19.809 8.095 1.00 0.00 C ATOM 292 CG ARG A 22 1.616 20.758 9.255 1.00 0.00 C ATOM 293 CD ARG A 22 1.246 22.137 8.702 1.00 0.00 C ATOM 294 NE ARG A 22 0.263 22.807 9.572 1.00 0.00 N ATOM 295 CZ ARG A 22 -0.930 23.290 9.243 1.00 0.00 C ATOM 296 NH1 ARG A 22 -1.407 23.278 8.015 1.00 0.00 N ATOM 297 NH2 ARG A 22 -1.699 23.798 10.178 1.00 0.00 N ATOM 0 H ARG A 22 1.861 18.003 6.490 1.00 0.00 H new ATOM 0 HA ARG A 22 3.353 18.341 8.806 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.789 20.225 7.536 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.099 19.776 7.415 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.789 20.356 9.839 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.470 20.842 9.927 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.142 22.752 8.618 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.836 22.032 7.697 1.00 0.00 H new ATOM 0 HE ARG A 22 0.533 22.913 10.550 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.852 22.883 7.256 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.331 23.664 7.823 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.379 23.819 11.146 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.617 24.172 9.936 1.00 0.00 H new ATOM 311 N TRP A 23 0.469 17.132 9.652 1.00 0.00 N ATOM 312 CA TRP A 23 -0.426 16.719 10.739 1.00 0.00 C ATOM 313 C TRP A 23 -0.106 15.249 11.181 1.00 0.00 C ATOM 314 O TRP A 23 -0.563 14.653 12.168 1.00 0.00 O ATOM 315 CB TRP A 23 -1.882 16.967 10.250 1.00 0.00 C ATOM 316 CG TRP A 23 -2.326 18.322 9.686 1.00 0.00 C ATOM 317 CD1 TRP A 23 -1.594 19.185 8.938 1.00 0.00 C ATOM 318 CD2 TRP A 23 -3.658 18.947 9.715 1.00 0.00 C ATOM 319 NE1 TRP A 23 -2.328 20.292 8.576 1.00 0.00 N ATOM 320 CE2 TRP A 23 -3.617 20.200 9.028 1.00 0.00 C ATOM 321 CE3 TRP A 23 -4.922 18.575 10.211 1.00 0.00 C ATOM 322 CZ2 TRP A 23 -4.732 21.041 8.886 1.00 0.00 C ATOM 323 CZ3 TRP A 23 -6.052 19.406 10.096 1.00 0.00 C ATOM 324 CH2 TRP A 23 -5.959 20.644 9.439 1.00 0.00 C ATOM 0 H TRP A 23 0.161 16.788 8.742 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.283 17.303 11.648 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.087 16.223 9.480 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.539 16.745 11.091 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.563 19.024 8.661 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.960 21.078 8.041 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.028 17.617 10.698 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.647 21.980 8.359 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.996 19.090 10.515 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.825 21.285 9.360 1.00 0.00 H new ATOM 335 N LYS A 24 0.815 14.569 10.460 1.00 0.00 N ATOM 336 CA LYS A 24 1.342 13.263 10.870 1.00 0.00 C ATOM 337 C LYS A 24 2.361 13.460 11.984 1.00 0.00 C ATOM 338 O LYS A 24 3.450 13.969 11.726 1.00 0.00 O ATOM 339 CB LYS A 24 1.991 12.568 9.665 1.00 0.00 C ATOM 340 CG LYS A 24 0.950 12.233 8.592 1.00 0.00 C ATOM 341 CD LYS A 24 1.603 11.700 7.308 1.00 0.00 C ATOM 342 CE LYS A 24 1.175 10.314 6.837 1.00 0.00 C ATOM 343 NZ LYS A 24 1.658 10.110 5.451 1.00 0.00 N ATOM 0 H LYS A 24 1.207 14.914 9.584 1.00 0.00 H new ATOM 0 HA LYS A 24 0.531 12.635 11.239 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.760 13.213 9.240 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.487 11.654 9.992 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.254 11.490 8.981 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.368 13.125 8.360 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.399 12.408 6.505 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.683 11.689 7.457 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.585 9.548 7.496 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.090 10.221 6.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.666 9.093 5.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.027 10.602 4.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.621 10.491 5.359 1.00 0.00 H new ATOM 357 N CYS A 25 2.009 13.047 13.203 1.00 0.00 N ATOM 358 CA CYS A 25 2.765 13.349 14.418 1.00 0.00 C ATOM 359 C CYS A 25 3.287 14.778 14.543 1.00 0.00 C ATOM 360 O CYS A 25 4.447 15.011 14.896 1.00 0.00 O ATOM 361 CB CYS A 25 3.827 12.310 14.735 1.00 0.00 C ATOM 362 SG CYS A 25 5.098 11.968 13.492 1.00 0.00 S ATOM 0 H CYS A 25 1.176 12.484 13.376 1.00 0.00 H new ATOM 0 HA CYS A 25 2.007 13.283 15.199 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.332 12.621 15.649 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.318 11.372 14.955 1.00 0.00 H new ATOM 367 N ASP A 26 2.374 15.732 14.410 1.00 0.00 N ATOM 368 CA ASP A 26 2.432 16.912 15.270 1.00 0.00 C ATOM 369 C ASP A 26 2.123 16.578 16.738 1.00 0.00 C ATOM 370 O ASP A 26 2.596 17.292 17.623 1.00 0.00 O ATOM 371 CB ASP A 26 1.452 18.008 14.789 1.00 0.00 C ATOM 372 CG ASP A 26 0.063 17.505 14.380 1.00 0.00 C ATOM 373 OD1 ASP A 26 -0.198 16.317 14.682 1.00 0.00 O ATOM 374 OD2 ASP A 26 -0.657 18.310 13.747 1.00 0.00 O ATOM 0 H ASP A 26 1.607 15.718 13.738 1.00 0.00 H new ATOM 0 HA ASP A 26 3.455 17.282 15.205 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.335 18.744 15.585 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.898 18.525 13.940 1.00 0.00 H new ATOM 379 N GLY A 27 1.363 15.508 17.010 1.00 0.00 N ATOM 380 CA GLY A 27 0.804 15.249 18.328 1.00 0.00 C ATOM 381 C GLY A 27 -0.621 15.779 18.496 1.00 0.00 C ATOM 382 O GLY A 27 -1.061 15.856 19.644 1.00 0.00 O ATOM 0 H GLY A 27 1.123 14.801 16.315 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.809 14.175 18.512 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.445 15.705 19.083 1.00 0.00 H new ATOM 386 N ASP A 28 -1.343 16.150 17.419 1.00 0.00 N ATOM 387 CA ASP A 28 -2.757 16.535 17.529 1.00 0.00 C ATOM 388 C ASP A 28 -3.721 15.523 16.901 1.00 0.00 C ATOM 389 O ASP A 28 -3.582 14.952 15.821 1.00 0.00 O ATOM 390 CB ASP A 28 -3.044 17.973 17.061 1.00 0.00 C ATOM 391 CG ASP A 28 -4.477 18.425 17.426 1.00 0.00 C ATOM 392 OD1 ASP A 28 -5.024 17.946 18.456 1.00 0.00 O ATOM 393 OD2 ASP A 28 -5.046 19.229 16.658 1.00 0.00 O ATOM 0 H ASP A 28 -0.969 16.190 16.471 1.00 0.00 H new ATOM 0 HA ASP A 28 -2.956 16.519 18.601 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -2.323 18.653 17.515 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -2.907 18.037 15.982 1.00 0.00 H new ATOM 398 N ASN A 29 -4.822 15.329 17.631 1.00 0.00 N ATOM 399 CA ASN A 29 -5.940 14.444 17.338 1.00 0.00 C ATOM 400 C ASN A 29 -6.360 14.429 15.884 1.00 0.00 C ATOM 401 O ASN A 29 -6.779 13.368 15.434 1.00 0.00 O ATOM 402 CB ASN A 29 -7.181 14.910 18.108 1.00 0.00 C ATOM 403 CG ASN A 29 -6.937 15.088 19.597 1.00 0.00 C ATOM 404 OD1 ASN A 29 -7.188 14.183 20.383 1.00 0.00 O ATOM 405 ND2 ASN A 29 -6.416 16.224 20.027 1.00 0.00 N ATOM 0 H ASN A 29 -4.961 15.828 18.510 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.589 13.452 17.621 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.526 15.855 17.689 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.982 14.186 17.963 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.220 16.352 21.020 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.210 16.973 19.366 1.00 0.00 H new ATOM 412 N ASP A 30 -6.348 15.641 15.295 1.00 0.00 N ATOM 413 CA ASP A 30 -6.611 16.238 13.984 1.00 0.00 C ATOM 414 C ASP A 30 -7.663 15.513 13.148 1.00 0.00 C ATOM 415 O ASP A 30 -8.632 16.090 12.652 1.00 0.00 O ATOM 416 CB ASP A 30 -5.251 16.517 13.301 1.00 0.00 C ATOM 417 CG ASP A 30 -4.779 15.523 12.225 1.00 0.00 C ATOM 418 OD1 ASP A 30 -5.536 15.407 11.229 1.00 0.00 O ATOM 419 OD2 ASP A 30 -3.671 14.945 12.307 1.00 0.00 O ATOM 0 H ASP A 30 -6.081 16.412 15.907 1.00 0.00 H new ATOM 0 HA ASP A 30 -7.115 17.196 14.112 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.300 17.507 12.847 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.487 16.560 14.077 1.00 0.00 H new ATOM 424 N CYS A 31 -7.480 14.208 13.104 1.00 0.00 N ATOM 425 CA CYS A 31 -8.341 13.175 12.616 1.00 0.00 C ATOM 426 C CYS A 31 -9.553 12.830 13.492 1.00 0.00 C ATOM 427 O CYS A 31 -10.545 12.320 12.972 1.00 0.00 O ATOM 428 CB CYS A 31 -7.401 11.982 12.417 1.00 0.00 C ATOM 429 SG CYS A 31 -8.073 10.401 11.888 1.00 0.00 S ATOM 0 H CYS A 31 -6.610 13.809 13.457 1.00 0.00 H new ATOM 0 HA CYS A 31 -8.838 13.504 11.703 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.649 12.278 11.686 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.880 11.816 13.360 1.00 0.00 H new ATOM 434 N LEU A 32 -9.505 13.084 14.807 1.00 0.00 N ATOM 435 CA LEU A 32 -10.555 12.794 15.809 1.00 0.00 C ATOM 436 C LEU A 32 -10.747 11.289 16.098 1.00 0.00 C ATOM 437 O LEU A 32 -11.111 10.904 17.205 1.00 0.00 O ATOM 438 CB LEU A 32 -11.852 13.569 15.447 1.00 0.00 C ATOM 439 CG LEU A 32 -13.073 12.748 14.963 1.00 0.00 C ATOM 440 CD1 LEU A 32 -13.993 12.340 16.120 1.00 0.00 C ATOM 441 CD2 LEU A 32 -13.915 13.570 13.982 1.00 0.00 C ATOM 0 H LEU A 32 -8.687 13.523 15.230 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.221 13.168 16.777 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -12.158 14.138 16.325 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -11.604 14.291 14.669 1.00 0.00 H new ATOM 0 HG LEU A 32 -12.670 11.854 14.487 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -14.834 11.767 15.731 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -13.435 11.730 16.830 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -14.364 13.233 16.622 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -14.769 12.979 13.651 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -14.269 14.475 14.476 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.306 13.842 13.120 1.00 0.00 H new ATOM 453 N ASP A 33 -10.436 10.441 15.116 1.00 0.00 N ATOM 454 CA ASP A 33 -10.115 9.020 15.252 1.00 0.00 C ATOM 455 C ASP A 33 -8.667 8.831 15.748 1.00 0.00 C ATOM 456 O ASP A 33 -8.316 7.751 16.216 1.00 0.00 O ATOM 457 CB ASP A 33 -10.385 8.369 13.880 1.00 0.00 C ATOM 458 CG ASP A 33 -9.538 7.141 13.544 1.00 0.00 C ATOM 459 OD1 ASP A 33 -8.408 7.351 13.037 1.00 0.00 O ATOM 460 OD2 ASP A 33 -10.062 6.018 13.697 1.00 0.00 O ATOM 0 H ASP A 33 -10.399 10.748 14.144 1.00 0.00 H new ATOM 0 HA ASP A 33 -10.735 8.534 16.005 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -11.436 8.084 13.835 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.225 9.119 13.106 1.00 0.00 H new ATOM 465 N ASN A 34 -7.857 9.900 15.699 1.00 0.00 N ATOM 466 CA ASN A 34 -6.445 9.959 16.063 1.00 0.00 C ATOM 467 C ASN A 34 -5.659 8.823 15.387 1.00 0.00 C ATOM 468 O ASN A 34 -5.039 7.999 16.059 1.00 0.00 O ATOM 469 CB ASN A 34 -6.295 9.991 17.604 1.00 0.00 C ATOM 470 CG ASN A 34 -6.954 11.177 18.307 1.00 0.00 C ATOM 471 OD1 ASN A 34 -8.000 11.681 17.929 1.00 0.00 O ATOM 472 ND2 ASN A 34 -6.350 11.665 19.376 1.00 0.00 N ATOM 0 H ASN A 34 -8.202 10.806 15.381 1.00 0.00 H new ATOM 0 HA ASN A 34 -6.006 10.884 15.690 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -6.715 9.071 18.011 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -5.233 9.992 17.848 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -6.758 12.455 19.876 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -5.476 11.252 19.701 1.00 0.00 H new ATOM 479 N SER A 35 -5.703 8.776 14.047 1.00 0.00 N ATOM 480 CA SER A 35 -4.995 7.772 13.260 1.00 0.00 C ATOM 481 C SER A 35 -3.513 8.070 13.371 1.00 0.00 C ATOM 482 O SER A 35 -2.786 7.270 13.936 1.00 0.00 O ATOM 483 CB SER A 35 -5.458 7.769 11.793 1.00 0.00 C ATOM 484 OG SER A 35 -6.621 7.004 11.533 1.00 0.00 O ATOM 0 H SER A 35 -6.235 9.439 13.483 1.00 0.00 H new ATOM 0 HA SER A 35 -5.211 6.775 13.645 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.642 8.798 11.484 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.646 7.390 11.172 1.00 0.00 H new ATOM 0 HG SER A 35 -7.200 7.009 12.324 1.00 0.00 H new ATOM 490 N ASP A 36 -3.156 9.277 12.953 1.00 0.00 N ATOM 491 CA ASP A 36 -1.898 9.982 13.011 1.00 0.00 C ATOM 492 C ASP A 36 -1.166 9.673 14.317 1.00 0.00 C ATOM 493 O ASP A 36 -0.113 9.023 14.477 1.00 0.00 O ATOM 494 CB ASP A 36 -2.172 11.515 12.783 1.00 0.00 C ATOM 495 CG ASP A 36 -3.538 12.122 13.279 1.00 0.00 C ATOM 496 OD1 ASP A 36 -4.562 11.392 13.243 1.00 0.00 O ATOM 497 OD2 ASP A 36 -3.633 13.290 13.704 1.00 0.00 O ATOM 0 H ASP A 36 -3.855 9.864 12.498 1.00 0.00 H new ATOM 0 HA ASP A 36 -1.228 9.647 12.220 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -1.369 12.070 13.268 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -2.093 11.709 11.713 1.00 0.00 H new ATOM 502 N GLU A 37 -1.839 10.135 15.360 1.00 0.00 N ATOM 503 CA GLU A 37 -1.349 10.125 16.717 1.00 0.00 C ATOM 504 C GLU A 37 -1.543 8.788 17.424 1.00 0.00 C ATOM 505 O GLU A 37 -1.361 8.713 18.640 1.00 0.00 O ATOM 506 CB GLU A 37 -1.898 11.332 17.476 1.00 0.00 C ATOM 507 CG GLU A 37 -1.863 12.599 16.615 1.00 0.00 C ATOM 508 CD GLU A 37 -0.449 13.029 16.164 1.00 0.00 C ATOM 509 OE1 GLU A 37 0.530 12.478 16.733 1.00 0.00 O ATOM 510 OE2 GLU A 37 -0.293 13.924 15.292 1.00 0.00 O ATOM 0 H GLU A 37 -2.772 10.539 15.275 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.264 10.230 16.691 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.923 11.131 17.789 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.313 11.490 18.382 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.480 12.439 15.731 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.316 13.417 17.176 1.00 0.00 H new ATOM 517 N ALA A 38 -1.803 7.711 16.674 1.00 0.00 N ATOM 518 CA ALA A 38 -1.512 6.354 17.103 1.00 0.00 C ATOM 519 C ALA A 38 -0.408 5.786 16.187 1.00 0.00 C ATOM 520 O ALA A 38 -0.583 5.945 14.978 1.00 0.00 O ATOM 521 CB ALA A 38 -2.810 5.558 16.941 1.00 0.00 C ATOM 0 H ALA A 38 -2.224 7.766 15.747 1.00 0.00 H new ATOM 0 HA ALA A 38 -1.167 6.306 18.136 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.645 4.526 17.251 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.589 6.003 17.560 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.121 5.577 15.896 1.00 0.00 H new ATOM 527 N PRO A 39 0.619 5.084 16.716 1.00 0.00 N ATOM 528 CA PRO A 39 1.804 4.610 15.984 1.00 0.00 C ATOM 529 C PRO A 39 1.520 3.491 14.960 1.00 0.00 C ATOM 530 O PRO A 39 2.425 2.778 14.536 1.00 0.00 O ATOM 531 CB PRO A 39 2.802 4.190 17.073 1.00 0.00 C ATOM 532 CG PRO A 39 1.897 3.735 18.212 1.00 0.00 C ATOM 533 CD PRO A 39 0.740 4.726 18.124 1.00 0.00 C ATOM 0 HA PRO A 39 2.201 5.401 15.349 1.00 0.00 H new ATOM 0 HB2 PRO A 39 3.456 3.388 16.733 1.00 0.00 H new ATOM 0 HB3 PRO A 39 3.443 5.018 17.374 1.00 0.00 H new ATOM 0 HG2 PRO A 39 1.562 2.706 18.079 1.00 0.00 H new ATOM 0 HG3 PRO A 39 2.402 3.784 19.177 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -0.184 4.280 18.493 1.00 0.00 H new ATOM 0 HD3 PRO A 39 0.935 5.608 18.735 1.00 0.00 H new ATOM 541 N ALA A 40 0.263 3.367 14.527 1.00 0.00 N ATOM 542 CA ALA A 40 -0.092 2.815 13.224 1.00 0.00 C ATOM 543 C ALA A 40 0.313 3.788 12.100 1.00 0.00 C ATOM 544 O ALA A 40 0.509 3.365 10.962 1.00 0.00 O ATOM 545 CB ALA A 40 -1.604 2.558 13.202 1.00 0.00 C ATOM 0 H ALA A 40 -0.545 3.652 15.081 1.00 0.00 H new ATOM 0 HA ALA A 40 0.441 1.879 13.058 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -1.889 2.145 12.234 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.864 1.851 13.990 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.135 3.496 13.366 1.00 0.00 H new ATOM 551 N LEU A 41 0.481 5.077 12.441 1.00 0.00 N ATOM 552 CA LEU A 41 0.924 6.140 11.554 1.00 0.00 C ATOM 553 C LEU A 41 2.202 6.740 12.109 1.00 0.00 C ATOM 554 O LEU A 41 3.270 6.403 11.600 1.00 0.00 O ATOM 555 CB LEU A 41 -0.188 7.176 11.359 1.00 0.00 C ATOM 556 CG LEU A 41 0.147 8.126 10.191 1.00 0.00 C ATOM 557 CD1 LEU A 41 -1.107 8.462 9.390 1.00 0.00 C ATOM 558 CD2 LEU A 41 0.837 9.429 10.589 1.00 0.00 C ATOM 0 H LEU A 41 0.301 5.410 13.388 1.00 0.00 H new ATOM 0 HA LEU A 41 1.144 5.743 10.563 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.133 6.669 11.162 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.320 7.751 12.275 1.00 0.00 H new ATOM 0 HG LEU A 41 0.864 7.567 9.589 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.847 9.133 8.571 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.537 7.546 8.985 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.835 8.948 10.040 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.029 10.026 9.697 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.194 9.988 11.268 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.781 9.204 11.086 1.00 0.00 H new ATOM 570 N CYS A 42 2.121 7.583 13.152 1.00 0.00 N ATOM 571 CA CYS A 42 3.364 8.039 13.790 1.00 0.00 C ATOM 572 C CYS A 42 3.292 8.179 15.316 1.00 0.00 C ATOM 573 O CYS A 42 4.054 7.496 15.994 1.00 0.00 O ATOM 574 CB CYS A 42 3.824 9.334 13.121 1.00 0.00 C ATOM 575 SG CYS A 42 5.375 9.988 13.782 1.00 0.00 S ATOM 0 H CYS A 42 1.257 7.946 13.554 1.00 0.00 H new ATOM 0 HA CYS A 42 4.104 7.253 13.636 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.942 9.157 12.052 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.045 10.088 13.236 1.00 0.00 H new ATOM 580 N HIS A 43 2.418 9.053 15.840 1.00 0.00 N ATOM 581 CA HIS A 43 2.385 9.539 17.228 1.00 0.00 C ATOM 582 C HIS A 43 3.643 10.295 17.698 1.00 0.00 C ATOM 583 O HIS A 43 4.733 9.735 17.798 1.00 0.00 O ATOM 584 CB HIS A 43 2.036 8.377 18.177 1.00 0.00 C ATOM 585 CG HIS A 43 1.917 8.802 19.617 1.00 0.00 C ATOM 586 ND1 HIS A 43 0.763 9.196 20.246 1.00 0.00 N ATOM 587 CD2 HIS A 43 2.937 8.890 20.524 1.00 0.00 C ATOM 588 CE1 HIS A 43 1.078 9.530 21.507 1.00 0.00 C ATOM 589 NE2 HIS A 43 2.393 9.353 21.726 1.00 0.00 N ATOM 0 H HIS A 43 1.674 9.462 15.275 1.00 0.00 H new ATOM 0 HA HIS A 43 1.603 10.298 17.257 1.00 0.00 H new ATOM 0 HB2 HIS A 43 1.096 7.927 17.859 1.00 0.00 H new ATOM 0 HB3 HIS A 43 2.802 7.606 18.095 1.00 0.00 H new ATOM 0 HD1 HIS A 43 -0.168 9.229 19.830 1.00 0.00 H new ATOM 0 HD2 HIS A 43 3.974 8.646 20.344 1.00 0.00 H new ATOM 0 HE1 HIS A 43 0.374 9.890 22.243 1.00 0.00 H new