USER MOD reduce.3.24.130724 H: found=0, std=0, add=417, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 410 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 38 CYS SG : rot 159:sc= -0.0963 USER MOD Set 1.2: A 41 CYS SG : rot -44:sc= 0.631 USER MOD Set 1.3: A 59 CYS SG : rot -38:sc= -1.5! USER MOD Set 1.4: A 62 CYS SG : rot 180:sc= 0.455 USER MOD Set 2.1: A 11 CYS SG : rot 138:sc= -0.378 USER MOD Set 2.2: A 14 CYS SG : rot -51:sc= 0.366 USER MOD Set 2.3: A 32 HIS : no HE2:sc= -6.16! C(o=-6.6!,f=-15!) USER MOD Set 2.4: A 35 CYS SG : rot -169:sc= -0.415 USER MOD Single : A 16 GLN : amide:sc= -0.0851 X(o=-0.085,f=-0.046) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot -26:sc= 1.12 USER MOD Single : A 40 LYS NZ :NH3+ 157:sc= -0.0472 (180deg=-0.323) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0.0239 USER MOD Single : A 48 THR OG1 : rot -46:sc= 0.881 USER MOD Single : A 49 THR OG1 : rot -82:sc= -0.266 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 ASN : amide:sc=-0.00201 X(o=-0.002,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 122 N GLY A 10 -15.138 -4.561 -10.208 1.00 0.00 N ATOM 123 CA GLY A 10 -14.084 -5.045 -11.091 1.00 0.00 C ATOM 124 C GLY A 10 -12.776 -4.312 -10.818 1.00 0.00 C ATOM 125 O GLY A 10 -12.726 -3.385 -10.012 1.00 0.00 O ATOM 0 HA2 GLY A 10 -13.944 -6.116 -10.946 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -14.378 -4.900 -12.131 1.00 0.00 H new ATOM 129 N CYS A 11 -11.701 -4.800 -11.434 1.00 0.00 N ATOM 130 CA CYS A 11 -10.352 -4.428 -11.030 1.00 0.00 C ATOM 131 C CYS A 11 -9.560 -3.935 -12.264 1.00 0.00 C ATOM 132 O CYS A 11 -8.906 -4.738 -12.957 1.00 0.00 O ATOM 133 CB CYS A 11 -9.633 -5.594 -10.362 1.00 0.00 C ATOM 134 SG CYS A 11 -8.204 -5.120 -9.360 1.00 0.00 S ATOM 0 H CYS A 11 -11.741 -5.454 -12.215 1.00 0.00 H new ATOM 0 HA CYS A 11 -10.418 -3.622 -10.299 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -10.343 -6.128 -9.730 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.305 -6.292 -11.133 1.00 0.00 H new ATOM 0 HG CYS A 11 -8.203 -5.805 -8.255 1.00 0.00 H new ATOM 139 N PRO A 12 -9.310 -2.607 -12.271 1.00 0.00 N ATOM 140 CA PRO A 12 -8.405 -1.967 -13.257 1.00 0.00 C ATOM 141 C PRO A 12 -6.948 -2.408 -13.130 1.00 0.00 C ATOM 142 O PRO A 12 -6.094 -1.978 -13.905 1.00 0.00 O ATOM 143 CB PRO A 12 -8.583 -0.462 -13.099 1.00 0.00 C ATOM 144 CG PRO A 12 -9.738 -0.211 -12.174 1.00 0.00 C ATOM 145 CD PRO A 12 -10.023 -1.546 -11.500 1.00 0.00 C ATOM 0 HA PRO A 12 -8.674 -2.284 -14.265 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.674 -0.013 -12.699 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.767 0.001 -14.068 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.491 0.554 -11.438 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.610 0.144 -12.723 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.682 -1.532 -10.465 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.095 -1.743 -11.480 1.00 0.00 H new ATOM 153 N ARG A 13 -6.646 -3.021 -11.985 1.00 0.00 N ATOM 154 CA ARG A 13 -5.296 -3.479 -11.699 1.00 0.00 C ATOM 155 C ARG A 13 -4.998 -4.768 -12.462 1.00 0.00 C ATOM 156 O ARG A 13 -4.174 -4.781 -13.373 1.00 0.00 O ATOM 157 CB ARG A 13 -5.075 -3.704 -10.197 1.00 0.00 C ATOM 158 CG ARG A 13 -3.614 -3.774 -9.776 1.00 0.00 C ATOM 159 CD ARG A 13 -3.362 -2.994 -8.529 1.00 0.00 C ATOM 160 NE ARG A 13 -2.008 -2.466 -8.476 1.00 0.00 N ATOM 161 CZ ARG A 13 -0.918 -3.228 -8.579 1.00 0.00 C ATOM 162 NH1 ARG A 13 -0.995 -4.556 -8.592 1.00 0.00 N ATOM 163 NH2 ARG A 13 0.279 -2.646 -8.659 1.00 0.00 N ATOM 0 H ARG A 13 -7.321 -3.209 -11.244 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.613 -2.696 -12.026 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.560 -2.898 -9.647 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.569 -4.631 -9.905 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.330 -4.814 -9.618 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.985 -3.390 -10.579 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.074 -2.171 -8.467 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.536 -3.632 -7.662 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.885 -1.461 -8.354 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.903 -5.015 -8.522 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.146 -5.115 -8.672 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.354 -1.629 -8.641 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.120 -3.218 -8.738 1.00 0.00 H new ATOM 177 N CYS A 14 -5.553 -5.868 -11.960 1.00 0.00 N ATOM 178 CA CYS A 14 -5.141 -7.198 -12.383 1.00 0.00 C ATOM 179 C CYS A 14 -5.899 -7.618 -13.639 1.00 0.00 C ATOM 180 O CYS A 14 -5.421 -8.446 -14.414 1.00 0.00 O ATOM 181 CB CYS A 14 -5.275 -8.215 -11.258 1.00 0.00 C ATOM 182 SG CYS A 14 -6.928 -8.379 -10.550 1.00 0.00 S ATOM 0 H CYS A 14 -6.292 -5.861 -11.257 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.081 -7.162 -12.635 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.961 -9.189 -11.633 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.583 -7.942 -10.461 1.00 0.00 H new ATOM 0 HG CYS A 14 -7.377 -7.205 -10.219 1.00 0.00 H new ATOM 187 N GLY A 15 -6.979 -6.897 -13.916 1.00 0.00 N ATOM 188 CA GLY A 15 -7.715 -7.052 -15.161 1.00 0.00 C ATOM 189 C GLY A 15 -8.826 -8.087 -14.999 1.00 0.00 C ATOM 190 O GLY A 15 -9.432 -8.516 -15.980 1.00 0.00 O ATOM 0 H GLY A 15 -7.366 -6.193 -13.287 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.142 -6.095 -15.460 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.036 -7.360 -15.956 1.00 0.00 H new ATOM 194 N GLN A 16 -9.229 -8.287 -13.748 1.00 0.00 N ATOM 195 CA GLN A 16 -10.333 -9.178 -13.428 1.00 0.00 C ATOM 196 C GLN A 16 -11.554 -8.375 -12.986 1.00 0.00 C ATOM 197 O GLN A 16 -11.422 -7.307 -12.391 1.00 0.00 O ATOM 198 CB GLN A 16 -9.962 -10.230 -12.379 1.00 0.00 C ATOM 199 CG GLN A 16 -9.952 -11.649 -12.915 1.00 0.00 C ATOM 200 CD GLN A 16 -8.921 -11.866 -13.995 1.00 0.00 C ATOM 201 OE1 GLN A 16 -7.720 -11.932 -13.746 1.00 0.00 O ATOM 202 NE2 GLN A 16 -9.404 -11.933 -15.234 1.00 0.00 N ATOM 0 H GLN A 16 -8.803 -7.840 -12.936 1.00 0.00 H new ATOM 0 HA GLN A 16 -10.577 -9.724 -14.340 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -8.977 -9.996 -11.976 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -10.668 -10.169 -11.551 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -9.760 -12.340 -12.094 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -10.939 -11.889 -13.310 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -10.410 -11.874 -15.393 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -8.768 -12.044 -16.024 1.00 0.00 H new ATOM 211 N ALA A 17 -12.724 -8.984 -13.144 1.00 0.00 N ATOM 212 CA ALA A 17 -13.947 -8.474 -12.538 1.00 0.00 C ATOM 213 C ALA A 17 -14.453 -9.446 -11.473 1.00 0.00 C ATOM 214 O ALA A 17 -14.198 -10.647 -11.551 1.00 0.00 O ATOM 215 CB ALA A 17 -15.008 -8.233 -13.607 1.00 0.00 C ATOM 0 H ALA A 17 -12.851 -9.836 -13.690 1.00 0.00 H new ATOM 0 HA ALA A 17 -13.731 -7.521 -12.055 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -15.916 -7.852 -13.139 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -14.639 -7.504 -14.329 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -15.229 -9.170 -14.118 1.00 0.00 H new ATOM 221 N VAL A 18 -14.991 -8.883 -10.396 1.00 0.00 N ATOM 222 CA VAL A 18 -15.208 -9.627 -9.163 1.00 0.00 C ATOM 223 C VAL A 18 -16.697 -9.948 -9.002 1.00 0.00 C ATOM 224 O VAL A 18 -17.528 -9.037 -8.998 1.00 0.00 O ATOM 225 CB VAL A 18 -14.616 -8.889 -7.950 1.00 0.00 C ATOM 226 CG1 VAL A 18 -14.459 -9.797 -6.733 1.00 0.00 C ATOM 227 CG2 VAL A 18 -13.300 -8.204 -8.280 1.00 0.00 C ATOM 0 H VAL A 18 -15.286 -7.907 -10.354 1.00 0.00 H new ATOM 0 HA VAL A 18 -14.675 -10.576 -9.220 1.00 0.00 H new ATOM 0 HB VAL A 18 -15.340 -8.116 -7.692 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -14.037 -9.227 -5.905 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -15.434 -10.189 -6.444 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -13.794 -10.624 -6.980 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -12.921 -7.697 -7.393 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -12.575 -8.948 -8.610 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -13.459 -7.475 -9.075 1.00 0.00 H new ATOM 237 N TYR A 19 -16.966 -11.186 -8.604 1.00 0.00 N ATOM 238 CA TYR A 19 -18.300 -11.581 -8.169 1.00 0.00 C ATOM 239 C TYR A 19 -18.314 -11.803 -6.657 1.00 0.00 C ATOM 240 O TYR A 19 -17.442 -12.485 -6.117 1.00 0.00 O ATOM 241 CB TYR A 19 -18.773 -12.847 -8.912 1.00 0.00 C ATOM 242 CG TYR A 19 -19.952 -12.624 -9.832 1.00 0.00 C ATOM 243 CD1 TYR A 19 -19.780 -11.979 -11.057 1.00 0.00 C ATOM 244 CD2 TYR A 19 -21.228 -13.089 -9.508 1.00 0.00 C ATOM 245 CE1 TYR A 19 -20.853 -11.750 -11.912 1.00 0.00 C ATOM 246 CE2 TYR A 19 -22.313 -12.878 -10.358 1.00 0.00 C ATOM 247 CZ TYR A 19 -22.121 -12.187 -11.552 1.00 0.00 C ATOM 248 OH TYR A 19 -23.160 -11.898 -12.392 1.00 0.00 O ATOM 0 H TYR A 19 -16.275 -11.936 -8.574 1.00 0.00 H new ATOM 0 HA TYR A 19 -18.994 -10.776 -8.411 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -17.942 -13.244 -9.495 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -19.039 -13.607 -8.178 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -18.793 -11.651 -11.348 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -21.378 -13.623 -8.581 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -20.701 -11.236 -12.849 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -23.293 -13.247 -10.093 1.00 0.00 H new ATOM 0 HH TYR A 19 -23.991 -12.262 -12.022 1.00 0.00 H new ATOM 258 N ALA A 20 -19.172 -11.052 -5.974 1.00 0.00 N ATOM 259 CA ALA A 20 -19.024 -10.822 -4.539 1.00 0.00 C ATOM 260 C ALA A 20 -17.703 -10.103 -4.262 1.00 0.00 C ATOM 261 O ALA A 20 -16.631 -10.690 -4.420 1.00 0.00 O ATOM 262 CB ALA A 20 -19.100 -12.142 -3.782 1.00 0.00 C ATOM 0 H ALA A 20 -19.980 -10.590 -6.392 1.00 0.00 H new ATOM 0 HA ALA A 20 -19.840 -10.188 -4.191 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -18.988 -11.956 -2.714 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -20.065 -12.614 -3.969 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -18.302 -12.802 -4.121 1.00 0.00 H new ATOM 268 N ALA A 21 -17.791 -8.786 -4.105 1.00 0.00 N ATOM 269 CA ALA A 21 -16.635 -7.907 -4.261 1.00 0.00 C ATOM 270 C ALA A 21 -15.545 -8.279 -3.260 1.00 0.00 C ATOM 271 O ALA A 21 -15.768 -8.273 -2.052 1.00 0.00 O ATOM 272 CB ALA A 21 -17.058 -6.451 -4.098 1.00 0.00 C ATOM 0 H ALA A 21 -18.656 -8.301 -3.868 1.00 0.00 H new ATOM 0 HA ALA A 21 -16.226 -8.033 -5.264 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -16.189 -5.804 -4.216 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -17.802 -6.201 -4.855 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -17.486 -6.305 -3.106 1.00 0.00 H new ATOM 278 N GLU A 22 -14.357 -8.562 -3.785 1.00 0.00 N ATOM 279 CA GLU A 22 -13.156 -8.632 -2.953 1.00 0.00 C ATOM 280 C GLU A 22 -12.385 -7.310 -3.057 1.00 0.00 C ATOM 281 O GLU A 22 -11.158 -7.302 -2.953 1.00 0.00 O ATOM 282 CB GLU A 22 -12.317 -9.805 -3.433 1.00 0.00 C ATOM 283 CG GLU A 22 -13.071 -11.047 -3.827 1.00 0.00 C ATOM 284 CD GLU A 22 -12.820 -12.298 -3.033 1.00 0.00 C ATOM 285 OE1 GLU A 22 -11.607 -12.599 -3.006 1.00 0.00 O ATOM 286 OE2 GLU A 22 -13.668 -12.860 -2.362 1.00 0.00 O ATOM 0 H GLU A 22 -14.198 -8.746 -4.776 1.00 0.00 H new ATOM 0 HA GLU A 22 -13.413 -8.784 -1.905 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -11.728 -9.477 -4.289 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -11.613 -10.068 -2.643 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -14.137 -10.824 -3.773 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -12.843 -11.261 -4.871 1.00 0.00 H new ATOM 293 N LYS A 23 -13.076 -6.293 -3.565 1.00 0.00 N ATOM 294 CA LYS A 23 -12.431 -5.112 -4.117 1.00 0.00 C ATOM 295 C LYS A 23 -12.455 -3.967 -3.090 1.00 0.00 C ATOM 296 O LYS A 23 -12.663 -4.219 -1.901 1.00 0.00 O ATOM 297 CB LYS A 23 -13.091 -4.634 -5.403 1.00 0.00 C ATOM 298 CG LYS A 23 -14.579 -4.301 -5.257 1.00 0.00 C ATOM 299 CD LYS A 23 -14.870 -2.817 -5.381 1.00 0.00 C ATOM 300 CE LYS A 23 -16.095 -2.368 -4.701 1.00 0.00 C ATOM 301 NZ LYS A 23 -16.417 -0.958 -5.037 1.00 0.00 N ATOM 0 H LYS A 23 -14.095 -6.267 -3.604 1.00 0.00 H new ATOM 0 HA LYS A 23 -11.405 -5.395 -4.350 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -12.565 -3.749 -5.761 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -12.975 -5.404 -6.166 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -15.143 -4.841 -6.018 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -14.931 -4.655 -4.288 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -14.024 -2.261 -4.979 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -14.945 -2.563 -6.438 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -16.928 -3.011 -4.987 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -15.971 -2.467 -3.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -17.286 -0.673 -4.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -15.632 -0.343 -4.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -16.559 -0.869 -6.063 1.00 0.00 H new ATOM 315 N VAL A 24 -11.922 -2.818 -3.499 1.00 0.00 N ATOM 316 CA VAL A 24 -11.226 -1.921 -2.552 1.00 0.00 C ATOM 317 C VAL A 24 -11.049 -0.549 -3.173 1.00 0.00 C ATOM 318 O VAL A 24 -11.307 -0.351 -4.363 1.00 0.00 O ATOM 319 CB VAL A 24 -9.933 -2.606 -2.082 1.00 0.00 C ATOM 320 CG1 VAL A 24 -8.798 -2.516 -3.092 1.00 0.00 C ATOM 321 CG2 VAL A 24 -9.489 -2.112 -0.716 1.00 0.00 C ATOM 0 H VAL A 24 -11.952 -2.481 -4.461 1.00 0.00 H new ATOM 0 HA VAL A 24 -11.815 -1.743 -1.652 1.00 0.00 H new ATOM 0 HB VAL A 24 -10.184 -3.663 -1.993 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.917 -3.020 -2.695 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -9.101 -2.994 -4.023 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -8.562 -1.469 -3.282 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -8.572 -2.624 -0.425 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -9.308 -1.038 -0.759 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -10.269 -2.319 0.017 1.00 0.00 H new ATOM 331 N ILE A 25 -10.449 0.360 -2.406 1.00 0.00 N ATOM 332 CA ILE A 25 -10.348 1.756 -2.812 1.00 0.00 C ATOM 333 C ILE A 25 -8.978 2.319 -2.445 1.00 0.00 C ATOM 334 O ILE A 25 -8.506 2.142 -1.322 1.00 0.00 O ATOM 335 CB ILE A 25 -11.516 2.596 -2.171 1.00 0.00 C ATOM 336 CG1 ILE A 25 -11.632 2.238 -0.666 1.00 0.00 C ATOM 337 CG2 ILE A 25 -12.857 2.420 -2.916 1.00 0.00 C ATOM 338 CD1 ILE A 25 -12.539 3.191 0.151 1.00 0.00 C ATOM 0 H ILE A 25 -10.027 0.152 -1.501 1.00 0.00 H new ATOM 0 HA ILE A 25 -10.450 1.821 -3.895 1.00 0.00 H new ATOM 0 HB ILE A 25 -11.273 3.654 -2.268 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -12.018 1.223 -0.575 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.634 2.240 -0.227 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -13.625 3.022 -2.430 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -12.743 2.743 -3.951 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -13.151 1.371 -2.894 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -12.563 2.867 1.192 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -12.144 4.205 0.096 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -13.549 3.172 -0.258 1.00 0.00 H new ATOM 350 N GLY A 26 -8.455 3.160 -3.330 1.00 0.00 N ATOM 351 CA GLY A 26 -7.291 3.979 -3.026 1.00 0.00 C ATOM 352 C GLY A 26 -7.282 5.235 -3.893 1.00 0.00 C ATOM 353 O GLY A 26 -6.994 5.172 -5.088 1.00 0.00 O ATOM 0 H GLY A 26 -8.824 3.292 -4.272 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.300 4.257 -1.972 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.380 3.405 -3.197 1.00 0.00 H new ATOM 357 N ALA A 27 -7.370 6.381 -3.224 1.00 0.00 N ATOM 358 CA ALA A 27 -7.324 7.670 -3.897 1.00 0.00 C ATOM 359 C ALA A 27 -8.496 7.807 -4.864 1.00 0.00 C ATOM 360 O ALA A 27 -9.581 8.239 -4.480 1.00 0.00 O ATOM 361 CB ALA A 27 -5.993 7.843 -4.622 1.00 0.00 C ATOM 0 H ALA A 27 -7.474 6.440 -2.211 1.00 0.00 H new ATOM 0 HA ALA A 27 -7.408 8.459 -3.150 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -5.974 8.812 -5.121 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.177 7.789 -3.902 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -5.876 7.052 -5.362 1.00 0.00 H new ATOM 367 N GLY A 28 -8.323 7.221 -6.046 1.00 0.00 N ATOM 368 CA GLY A 28 -9.338 7.288 -7.088 1.00 0.00 C ATOM 369 C GLY A 28 -9.607 5.899 -7.659 1.00 0.00 C ATOM 370 O GLY A 28 -10.573 5.697 -8.394 1.00 0.00 O ATOM 0 H GLY A 28 -7.488 6.695 -6.304 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -10.259 7.705 -6.681 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.009 7.957 -7.883 1.00 0.00 H new ATOM 374 N LYS A 29 -8.660 4.995 -7.431 1.00 0.00 N ATOM 375 CA LYS A 29 -8.648 3.704 -8.106 1.00 0.00 C ATOM 376 C LYS A 29 -9.457 2.683 -7.312 1.00 0.00 C ATOM 377 O LYS A 29 -9.432 2.676 -6.083 1.00 0.00 O ATOM 378 CB LYS A 29 -7.225 3.173 -8.292 1.00 0.00 C ATOM 379 CG LYS A 29 -6.649 3.418 -9.687 1.00 0.00 C ATOM 380 CD LYS A 29 -5.416 2.584 -9.978 1.00 0.00 C ATOM 381 CE LYS A 29 -4.142 3.318 -9.915 1.00 0.00 C ATOM 382 NZ LYS A 29 -3.345 3.131 -11.153 1.00 0.00 N ATOM 0 H LYS A 29 -7.887 5.135 -6.780 1.00 0.00 H new ATOM 0 HA LYS A 29 -9.094 3.852 -9.089 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -6.574 3.641 -7.554 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.218 2.102 -8.090 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.413 3.198 -10.433 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -6.398 4.474 -9.790 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -5.378 1.758 -9.268 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -5.518 2.146 -10.971 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -4.339 4.379 -9.765 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.566 2.976 -9.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -2.454 3.661 -11.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -3.136 2.120 -11.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -3.886 3.480 -11.970 1.00 0.00 H new ATOM 396 N SER A 30 -10.051 1.739 -8.034 1.00 0.00 N ATOM 397 CA SER A 30 -10.609 0.538 -7.425 1.00 0.00 C ATOM 398 C SER A 30 -9.710 -0.665 -7.712 1.00 0.00 C ATOM 399 O SER A 30 -8.948 -0.656 -8.679 1.00 0.00 O ATOM 400 CB SER A 30 -12.034 0.282 -7.893 1.00 0.00 C ATOM 401 OG SER A 30 -12.876 1.390 -7.624 1.00 0.00 O ATOM 0 H SER A 30 -10.159 1.784 -9.047 1.00 0.00 H new ATOM 0 HA SER A 30 -10.649 0.693 -6.347 1.00 0.00 H new ATOM 0 HB2 SER A 30 -12.035 0.074 -8.963 1.00 0.00 H new ATOM 0 HB3 SER A 30 -12.428 -0.605 -7.396 1.00 0.00 H new ATOM 0 HG SER A 30 -13.784 1.195 -7.938 1.00 0.00 H new ATOM 407 N TRP A 31 -9.633 -1.560 -6.732 1.00 0.00 N ATOM 408 CA TRP A 31 -8.651 -2.633 -6.739 1.00 0.00 C ATOM 409 C TRP A 31 -9.258 -3.897 -6.120 1.00 0.00 C ATOM 410 O TRP A 31 -10.380 -3.858 -5.614 1.00 0.00 O ATOM 411 CB TRP A 31 -7.346 -2.230 -6.064 1.00 0.00 C ATOM 412 CG TRP A 31 -7.042 -0.772 -6.044 1.00 0.00 C ATOM 413 CD1 TRP A 31 -7.837 0.231 -5.546 1.00 0.00 C ATOM 414 CD2 TRP A 31 -5.755 -0.171 -6.272 1.00 0.00 C ATOM 415 NE1 TRP A 31 -7.187 1.440 -5.645 1.00 0.00 N ATOM 416 CE2 TRP A 31 -5.904 1.218 -6.059 1.00 0.00 C ATOM 417 CE3 TRP A 31 -4.517 -0.677 -6.656 1.00 0.00 C ATOM 418 CZ2 TRP A 31 -4.861 2.112 -6.256 1.00 0.00 C ATOM 419 CZ3 TRP A 31 -3.486 0.214 -6.871 1.00 0.00 C ATOM 420 CH2 TRP A 31 -3.647 1.581 -6.664 1.00 0.00 C ATOM 0 H TRP A 31 -10.246 -1.560 -5.917 1.00 0.00 H new ATOM 0 HA TRP A 31 -8.390 -2.849 -7.775 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -7.366 -2.590 -5.036 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -6.527 -2.745 -6.566 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -8.827 0.092 -5.137 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -7.596 2.352 -5.443 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -4.367 -1.739 -6.782 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -4.989 3.173 -6.099 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.530 -0.158 -7.208 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -2.808 2.242 -6.825 1.00 0.00 H new ATOM 431 N HIS A 32 -8.397 -4.886 -5.900 1.00 0.00 N ATOM 432 CA HIS A 32 -8.698 -5.997 -5.010 1.00 0.00 C ATOM 433 C HIS A 32 -7.973 -5.796 -3.668 1.00 0.00 C ATOM 434 O HIS A 32 -6.856 -5.274 -3.651 1.00 0.00 O ATOM 435 CB HIS A 32 -8.298 -7.381 -5.572 1.00 0.00 C ATOM 436 CG HIS A 32 -9.195 -7.834 -6.694 1.00 0.00 C ATOM 437 ND1 HIS A 32 -8.778 -7.905 -8.006 1.00 0.00 N ATOM 438 CD2 HIS A 32 -10.321 -8.591 -6.626 1.00 0.00 C ATOM 439 CE1 HIS A 32 -9.731 -8.489 -8.721 1.00 0.00 C ATOM 440 NE2 HIS A 32 -10.637 -8.979 -7.901 1.00 0.00 N ATOM 0 H HIS A 32 -7.475 -4.938 -6.333 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.781 -5.996 -4.891 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -7.269 -7.340 -5.929 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -8.328 -8.117 -4.769 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -7.886 -7.566 -8.367 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -10.868 -8.841 -5.729 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -9.759 -8.552 -9.799 1.00 0.00 H new ATOM 448 N LYS A 33 -8.448 -6.516 -2.657 1.00 0.00 N ATOM 449 CA LYS A 33 -7.621 -6.885 -1.509 1.00 0.00 C ATOM 450 C LYS A 33 -6.463 -7.770 -1.972 1.00 0.00 C ATOM 451 O LYS A 33 -6.606 -8.500 -2.961 1.00 0.00 O ATOM 452 CB LYS A 33 -8.425 -7.633 -0.447 1.00 0.00 C ATOM 453 CG LYS A 33 -8.860 -6.762 0.732 1.00 0.00 C ATOM 454 CD LYS A 33 -10.368 -6.658 0.870 1.00 0.00 C ATOM 455 CE LYS A 33 -11.071 -7.948 0.970 1.00 0.00 C ATOM 456 NZ LYS A 33 -11.506 -8.223 2.363 1.00 0.00 N ATOM 0 H LYS A 33 -9.408 -6.858 -2.608 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.243 -5.964 -1.066 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -9.311 -8.064 -0.913 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.827 -8.463 -0.071 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.444 -7.172 1.652 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.442 -5.762 0.611 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -10.597 -6.066 1.756 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -10.760 -6.112 0.012 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -11.939 -7.943 0.311 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -10.415 -8.749 0.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -11.998 -9.139 2.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -10.675 -8.252 2.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -12.151 -7.471 2.680 1.00 0.00 H new ATOM 470 N SER A 34 -5.261 -7.383 -1.547 1.00 0.00 N ATOM 471 CA SER A 34 -4.042 -8.048 -1.963 1.00 0.00 C ATOM 472 C SER A 34 -3.745 -7.798 -3.438 1.00 0.00 C ATOM 473 O SER A 34 -2.754 -8.308 -3.969 1.00 0.00 O ATOM 474 CB SER A 34 -4.062 -9.536 -1.643 1.00 0.00 C ATOM 475 OG SER A 34 -4.744 -10.282 -2.632 1.00 0.00 O ATOM 0 H SER A 34 -5.112 -6.602 -0.908 1.00 0.00 H new ATOM 0 HA SER A 34 -3.229 -7.610 -1.384 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.039 -9.901 -1.555 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.541 -9.692 -0.676 1.00 0.00 H new ATOM 0 HG SER A 34 -5.404 -9.710 -3.076 1.00 0.00 H new ATOM 481 N CYS A 35 -4.452 -6.834 -4.019 1.00 0.00 N ATOM 482 CA CYS A 35 -3.974 -6.130 -5.209 1.00 0.00 C ATOM 483 C CYS A 35 -3.374 -4.782 -4.800 1.00 0.00 C ATOM 484 O CYS A 35 -2.391 -4.334 -5.387 1.00 0.00 O ATOM 485 CB CYS A 35 -5.089 -5.952 -6.231 1.00 0.00 C ATOM 486 SG CYS A 35 -5.083 -7.145 -7.591 1.00 0.00 S ATOM 0 H CYS A 35 -5.363 -6.520 -3.685 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.198 -6.730 -5.685 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.047 -6.018 -5.715 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.020 -4.948 -6.649 1.00 0.00 H new ATOM 0 HG CYS A 35 -5.921 -6.762 -8.508 1.00 0.00 H new ATOM 491 N PHE A 36 -3.779 -4.333 -3.613 1.00 0.00 N ATOM 492 CA PHE A 36 -3.223 -3.129 -3.017 1.00 0.00 C ATOM 493 C PHE A 36 -1.725 -3.303 -2.769 1.00 0.00 C ATOM 494 O PHE A 36 -1.317 -4.149 -1.973 1.00 0.00 O ATOM 495 CB PHE A 36 -3.905 -2.717 -1.688 1.00 0.00 C ATOM 496 CG PHE A 36 -4.544 -1.361 -1.768 1.00 0.00 C ATOM 497 CD1 PHE A 36 -3.831 -0.195 -2.051 1.00 0.00 C ATOM 498 CD2 PHE A 36 -5.933 -1.299 -1.635 1.00 0.00 C ATOM 499 CE1 PHE A 36 -4.482 1.043 -2.083 1.00 0.00 C ATOM 500 CE2 PHE A 36 -6.602 -0.087 -1.697 1.00 0.00 C ATOM 501 CZ PHE A 36 -5.874 1.088 -1.895 1.00 0.00 C ATOM 0 H PHE A 36 -4.493 -4.790 -3.047 1.00 0.00 H new ATOM 0 HA PHE A 36 -3.409 -2.332 -3.737 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -4.661 -3.457 -1.426 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -3.166 -2.720 -0.887 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -2.770 -0.249 -2.246 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -6.494 -2.209 -1.482 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -3.922 1.952 -2.250 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -7.676 -0.052 -1.593 1.00 0.00 H new ATOM 0 HZ PHE A 36 -6.385 2.039 -1.904 1.00 0.00 H new ATOM 511 N ARG A 37 -0.933 -2.668 -3.626 1.00 0.00 N ATOM 512 CA ARG A 37 0.496 -2.936 -3.707 1.00 0.00 C ATOM 513 C ARG A 37 1.292 -1.719 -3.243 1.00 0.00 C ATOM 514 O ARG A 37 1.541 -0.797 -4.016 1.00 0.00 O ATOM 515 CB ARG A 37 0.923 -3.322 -5.129 1.00 0.00 C ATOM 516 CG ARG A 37 0.382 -4.659 -5.614 1.00 0.00 C ATOM 517 CD ARG A 37 1.472 -5.655 -5.815 1.00 0.00 C ATOM 518 NE ARG A 37 1.029 -6.804 -6.591 1.00 0.00 N ATOM 519 CZ ARG A 37 1.594 -8.010 -6.499 1.00 0.00 C ATOM 520 NH1 ARG A 37 2.477 -8.295 -5.547 1.00 0.00 N ATOM 521 NH2 ARG A 37 1.225 -8.968 -7.351 1.00 0.00 N ATOM 0 H ARG A 37 -1.262 -1.958 -4.280 1.00 0.00 H new ATOM 0 HA ARG A 37 0.706 -3.780 -3.051 1.00 0.00 H new ATOM 0 HB2 ARG A 37 0.596 -2.542 -5.816 1.00 0.00 H new ATOM 0 HB3 ARG A 37 2.012 -3.349 -5.172 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.335 -5.046 -4.890 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -0.157 -4.515 -6.551 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.310 -5.177 -6.322 1.00 0.00 H new ATOM 0 HD3 ARG A 37 1.837 -5.992 -4.845 1.00 0.00 H new ATOM 0 HE ARG A 37 0.249 -6.682 -7.237 1.00 0.00 H new ATOM 0 HH11 ARG A 37 2.738 -7.584 -4.864 1.00 0.00 H new ATOM 0 HH12 ARG A 37 2.894 -9.225 -5.500 1.00 0.00 H new ATOM 0 HH21 ARG A 37 0.519 -8.774 -8.062 1.00 0.00 H new ATOM 0 HH22 ARG A 37 1.649 -9.894 -7.292 1.00 0.00 H new ATOM 535 N CYS A 38 1.761 -1.781 -2.002 1.00 0.00 N ATOM 536 CA CYS A 38 2.799 -0.862 -1.531 1.00 0.00 C ATOM 537 C CYS A 38 4.082 -1.080 -2.342 1.00 0.00 C ATOM 538 O CYS A 38 4.886 -1.950 -1.978 1.00 0.00 O ATOM 539 CB CYS A 38 3.034 -1.043 -0.037 1.00 0.00 C ATOM 540 SG CYS A 38 4.076 0.221 0.734 1.00 0.00 S ATOM 0 H CYS A 38 1.443 -2.453 -1.304 1.00 0.00 H new ATOM 0 HA CYS A 38 2.472 0.167 -1.682 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.068 -1.054 0.468 1.00 0.00 H new ATOM 0 HB3 CYS A 38 3.491 -2.019 0.128 1.00 0.00 H new ATOM 0 HG CYS A 38 3.849 0.250 2.014 1.00 0.00 H new ATOM 545 N ALA A 39 4.456 -0.030 -3.071 1.00 0.00 N ATOM 546 CA ALA A 39 5.761 0.048 -3.709 1.00 0.00 C ATOM 547 C ALA A 39 6.728 0.853 -2.846 1.00 0.00 C ATOM 548 O ALA A 39 7.664 1.468 -3.360 1.00 0.00 O ATOM 549 CB ALA A 39 5.633 0.654 -5.103 1.00 0.00 C ATOM 0 H ALA A 39 3.864 0.784 -3.233 1.00 0.00 H new ATOM 0 HA ALA A 39 6.163 -0.960 -3.814 1.00 0.00 H new ATOM 0 HB1 ALA A 39 6.617 0.706 -5.569 1.00 0.00 H new ATOM 0 HB2 ALA A 39 4.976 0.032 -5.711 1.00 0.00 H new ATOM 0 HB3 ALA A 39 5.214 1.657 -5.026 1.00 0.00 H new ATOM 555 N LYS A 40 6.674 0.585 -1.542 1.00 0.00 N ATOM 556 CA LYS A 40 7.496 1.310 -0.583 1.00 0.00 C ATOM 557 C LYS A 40 8.218 0.337 0.345 1.00 0.00 C ATOM 558 O LYS A 40 9.442 0.365 0.459 1.00 0.00 O ATOM 559 CB LYS A 40 6.671 2.283 0.259 1.00 0.00 C ATOM 560 CG LYS A 40 7.425 3.552 0.657 1.00 0.00 C ATOM 561 CD LYS A 40 8.178 3.413 1.967 1.00 0.00 C ATOM 562 CE LYS A 40 9.637 3.279 1.831 1.00 0.00 C ATOM 563 NZ LYS A 40 10.243 4.502 1.246 1.00 0.00 N ATOM 0 H LYS A 40 6.071 -0.127 -1.130 1.00 0.00 H new ATOM 0 HA LYS A 40 8.222 1.884 -1.159 1.00 0.00 H new ATOM 0 HB2 LYS A 40 5.777 2.563 -0.299 1.00 0.00 H new ATOM 0 HB3 LYS A 40 6.336 1.773 1.162 1.00 0.00 H new ATOM 0 HG2 LYS A 40 8.129 3.812 -0.134 1.00 0.00 H new ATOM 0 HG3 LYS A 40 6.717 4.377 0.738 1.00 0.00 H new ATOM 0 HD2 LYS A 40 7.964 4.284 2.587 1.00 0.00 H new ATOM 0 HD3 LYS A 40 7.796 2.542 2.499 1.00 0.00 H new ATOM 0 HE2 LYS A 40 10.078 3.085 2.809 1.00 0.00 H new ATOM 0 HE3 LYS A 40 9.868 2.420 1.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 11.247 4.553 1.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 10.159 4.469 0.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 9.747 5.342 1.607 1.00 0.00 H new ATOM 577 N CYS A 41 7.451 -0.575 0.940 1.00 0.00 N ATOM 578 CA CYS A 41 8.026 -1.786 1.522 1.00 0.00 C ATOM 579 C CYS A 41 7.996 -2.923 0.501 1.00 0.00 C ATOM 580 O CYS A 41 8.849 -3.811 0.532 1.00 0.00 O ATOM 581 CB CYS A 41 7.364 -2.158 2.835 1.00 0.00 C ATOM 582 SG CYS A 41 5.585 -2.458 2.769 1.00 0.00 S ATOM 0 H CYS A 41 6.438 -0.500 1.031 1.00 0.00 H new ATOM 0 HA CYS A 41 9.069 -1.589 1.768 1.00 0.00 H new ATOM 0 HB2 CYS A 41 7.849 -3.054 3.222 1.00 0.00 H new ATOM 0 HB3 CYS A 41 7.551 -1.359 3.552 1.00 0.00 H new ATOM 0 HG CYS A 41 5.017 -1.542 2.042 1.00 0.00 H new ATOM 587 N GLY A 42 7.235 -2.687 -0.567 1.00 0.00 N ATOM 588 CA GLY A 42 7.288 -3.519 -1.759 1.00 0.00 C ATOM 589 C GLY A 42 6.322 -4.695 -1.631 1.00 0.00 C ATOM 590 O GLY A 42 6.513 -5.736 -2.258 1.00 0.00 O ATOM 0 H GLY A 42 6.569 -1.917 -0.626 1.00 0.00 H new ATOM 0 HA2 GLY A 42 7.033 -2.925 -2.637 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.303 -3.888 -1.908 1.00 0.00 H new ATOM 594 N LYS A 43 5.376 -4.562 -0.707 1.00 0.00 N ATOM 595 CA LYS A 43 4.600 -5.702 -0.232 1.00 0.00 C ATOM 596 C LYS A 43 3.164 -5.618 -0.740 1.00 0.00 C ATOM 597 O LYS A 43 2.584 -4.537 -0.825 1.00 0.00 O ATOM 598 CB LYS A 43 4.585 -5.780 1.296 1.00 0.00 C ATOM 599 CG LYS A 43 4.350 -7.188 1.843 1.00 0.00 C ATOM 600 CD LYS A 43 4.492 -7.271 3.352 1.00 0.00 C ATOM 601 CE LYS A 43 3.663 -8.302 3.997 1.00 0.00 C ATOM 602 NZ LYS A 43 3.093 -7.818 5.279 1.00 0.00 N ATOM 0 H LYS A 43 5.128 -3.674 -0.271 1.00 0.00 H new ATOM 0 HA LYS A 43 5.079 -6.600 -0.621 1.00 0.00 H new ATOM 0 HB2 LYS A 43 5.535 -5.406 1.678 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.806 -5.119 1.676 1.00 0.00 H new ATOM 0 HG2 LYS A 43 3.351 -7.520 1.559 1.00 0.00 H new ATOM 0 HG3 LYS A 43 5.058 -7.875 1.379 1.00 0.00 H new ATOM 0 HD2 LYS A 43 5.537 -7.462 3.594 1.00 0.00 H new ATOM 0 HD3 LYS A 43 4.238 -6.301 3.780 1.00 0.00 H new ATOM 0 HE2 LYS A 43 2.855 -8.594 3.326 1.00 0.00 H new ATOM 0 HE3 LYS A 43 4.264 -9.193 4.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 2.514 -8.569 5.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 3.865 -7.563 5.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 2.500 -6.982 5.102 1.00 0.00 H new ATOM 616 N SER A 44 2.558 -6.784 -0.953 1.00 0.00 N ATOM 617 CA SER A 44 1.101 -6.892 -1.004 1.00 0.00 C ATOM 618 C SER A 44 0.520 -6.677 0.396 1.00 0.00 C ATOM 619 O SER A 44 1.191 -6.951 1.394 1.00 0.00 O ATOM 620 CB SER A 44 0.658 -8.222 -1.588 1.00 0.00 C ATOM 621 OG SER A 44 0.886 -9.291 -0.685 1.00 0.00 O ATOM 0 H SER A 44 3.052 -7.666 -1.093 1.00 0.00 H new ATOM 0 HA SER A 44 0.719 -6.116 -1.667 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.402 -8.175 -1.837 1.00 0.00 H new ATOM 0 HB3 SER A 44 1.196 -8.409 -2.517 1.00 0.00 H new ATOM 0 HG SER A 44 0.588 -10.132 -1.091 1.00 0.00 H new ATOM 627 N LEU A 45 -0.588 -5.942 0.457 1.00 0.00 N ATOM 628 CA LEU A 45 -1.001 -5.247 1.660 1.00 0.00 C ATOM 629 C LEU A 45 -2.151 -5.990 2.359 1.00 0.00 C ATOM 630 O LEU A 45 -2.614 -7.016 1.865 1.00 0.00 O ATOM 631 CB LEU A 45 -1.381 -3.808 1.285 1.00 0.00 C ATOM 632 CG LEU A 45 -0.596 -2.658 1.865 1.00 0.00 C ATOM 633 CD1 LEU A 45 -1.384 -1.354 1.695 1.00 0.00 C ATOM 634 CD2 LEU A 45 -0.295 -2.883 3.340 1.00 0.00 C ATOM 0 H LEU A 45 -1.222 -5.815 -0.332 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.180 -5.218 2.376 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -1.325 -3.728 0.199 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -2.425 -3.663 1.562 1.00 0.00 H new ATOM 0 HG LEU A 45 0.351 -2.591 1.329 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.813 -0.526 2.116 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.561 -1.171 0.635 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.339 -1.436 2.213 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.272 -2.037 3.729 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.230 -2.978 3.892 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.289 -3.796 3.457 1.00 0.00 H new ATOM 646 N GLU A 46 -2.802 -5.251 3.257 1.00 0.00 N ATOM 647 CA GLU A 46 -4.052 -5.697 3.857 1.00 0.00 C ATOM 648 C GLU A 46 -5.229 -4.934 3.249 1.00 0.00 C ATOM 649 O GLU A 46 -5.161 -4.493 2.102 1.00 0.00 O ATOM 650 CB GLU A 46 -3.957 -5.473 5.361 1.00 0.00 C ATOM 651 CG GLU A 46 -4.566 -6.547 6.224 1.00 0.00 C ATOM 652 CD GLU A 46 -3.935 -6.807 7.563 1.00 0.00 C ATOM 653 OE1 GLU A 46 -3.002 -7.637 7.485 1.00 0.00 O ATOM 654 OE2 GLU A 46 -4.385 -6.398 8.618 1.00 0.00 O ATOM 0 H GLU A 46 -2.481 -4.340 3.583 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.220 -6.756 3.660 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -2.905 -5.372 5.628 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -4.439 -4.525 5.599 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -5.612 -6.291 6.390 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -4.552 -7.479 5.660 1.00 0.00 H new ATOM 661 N SER A 47 -6.355 -4.977 3.952 1.00 0.00 N ATOM 662 CA SER A 47 -7.624 -4.515 3.405 1.00 0.00 C ATOM 663 C SER A 47 -7.874 -3.062 3.798 1.00 0.00 C ATOM 664 O SER A 47 -8.573 -2.332 3.096 1.00 0.00 O ATOM 665 CB SER A 47 -8.779 -5.409 3.839 1.00 0.00 C ATOM 666 OG SER A 47 -8.531 -6.002 5.100 1.00 0.00 O ATOM 0 H SER A 47 -6.414 -5.329 4.907 1.00 0.00 H new ATOM 0 HA SER A 47 -7.564 -4.572 2.318 1.00 0.00 H new ATOM 0 HB2 SER A 47 -9.697 -4.823 3.886 1.00 0.00 H new ATOM 0 HB3 SER A 47 -8.937 -6.189 3.094 1.00 0.00 H new ATOM 0 HG SER A 47 -9.291 -6.568 5.351 1.00 0.00 H new ATOM 672 N THR A 48 -7.444 -2.718 5.007 1.00 0.00 N ATOM 673 CA THR A 48 -7.810 -1.452 5.626 1.00 0.00 C ATOM 674 C THR A 48 -6.612 -0.850 6.354 1.00 0.00 C ATOM 675 O THR A 48 -6.768 -0.153 7.355 1.00 0.00 O ATOM 676 CB THR A 48 -9.037 -1.620 6.618 1.00 0.00 C ATOM 677 OG1 THR A 48 -9.398 -0.268 7.043 1.00 0.00 O ATOM 678 CG2 THR A 48 -8.751 -2.538 7.805 1.00 0.00 C ATOM 0 H THR A 48 -6.837 -3.304 5.580 1.00 0.00 H new ATOM 0 HA THR A 48 -8.119 -0.771 4.832 1.00 0.00 H new ATOM 0 HB THR A 48 -9.862 -2.116 6.107 1.00 0.00 H new ATOM 0 HG1 THR A 48 -8.587 0.228 7.281 1.00 0.00 H new ATOM 0 HG21 THR A 48 -9.637 -2.602 8.437 1.00 0.00 H new ATOM 0 HG22 THR A 48 -8.491 -3.532 7.442 1.00 0.00 H new ATOM 0 HG23 THR A 48 -7.920 -2.135 8.385 1.00 0.00 H new ATOM 686 N THR A 49 -5.440 -1.012 5.750 1.00 0.00 N ATOM 687 CA THR A 49 -4.237 -0.327 6.202 1.00 0.00 C ATOM 688 C THR A 49 -3.388 0.103 5.013 1.00 0.00 C ATOM 689 O THR A 49 -2.440 -0.580 4.630 1.00 0.00 O ATOM 690 CB THR A 49 -3.392 -1.230 7.196 1.00 0.00 C ATOM 691 OG1 THR A 49 -3.553 -2.605 6.724 1.00 0.00 O ATOM 692 CG2 THR A 49 -3.792 -1.075 8.663 1.00 0.00 C ATOM 0 H THR A 49 -5.298 -1.616 4.941 1.00 0.00 H new ATOM 0 HA THR A 49 -4.547 0.564 6.748 1.00 0.00 H new ATOM 0 HB THR A 49 -2.347 -0.919 7.184 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.398 -2.969 7.060 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.170 -1.723 9.280 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.653 -0.039 8.971 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.839 -1.352 8.786 1.00 0.00 H new ATOM 700 N LEU A 50 -3.739 1.252 4.445 1.00 0.00 N ATOM 701 CA LEU A 50 -3.137 1.709 3.200 1.00 0.00 C ATOM 702 C LEU A 50 -3.183 3.230 3.115 1.00 0.00 C ATOM 703 O LEU A 50 -4.034 3.872 3.730 1.00 0.00 O ATOM 704 CB LEU A 50 -3.855 1.001 2.040 1.00 0.00 C ATOM 705 CG LEU A 50 -5.262 1.473 1.714 1.00 0.00 C ATOM 706 CD1 LEU A 50 -5.241 2.556 0.644 1.00 0.00 C ATOM 707 CD2 LEU A 50 -6.079 0.277 1.235 1.00 0.00 C ATOM 0 H LEU A 50 -4.440 1.885 4.830 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.080 1.449 3.149 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.244 1.111 1.144 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -3.898 -0.064 2.267 1.00 0.00 H new ATOM 0 HG LEU A 50 -5.713 1.901 2.609 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -6.261 2.876 0.430 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -4.661 3.408 1.000 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -4.786 2.161 -0.264 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -7.092 0.600 0.997 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -5.615 -0.147 0.345 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -6.114 -0.478 2.021 1.00 0.00 H new ATOM 719 N ALA A 51 -2.397 3.770 2.186 1.00 0.00 N ATOM 720 CA ALA A 51 -2.283 5.213 2.026 1.00 0.00 C ATOM 721 C ALA A 51 -2.069 5.568 0.557 1.00 0.00 C ATOM 722 O ALA A 51 -0.971 5.410 0.026 1.00 0.00 O ATOM 723 CB ALA A 51 -1.150 5.753 2.891 1.00 0.00 C ATOM 0 H ALA A 51 -1.831 3.228 1.534 1.00 0.00 H new ATOM 0 HA ALA A 51 -3.212 5.679 2.355 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -1.076 6.833 2.761 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -1.352 5.526 3.938 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -0.211 5.287 2.593 1.00 0.00 H new ATOM 729 N ASP A 52 -3.048 6.281 0.004 1.00 0.00 N ATOM 730 CA ASP A 52 -3.010 6.665 -1.401 1.00 0.00 C ATOM 731 C ASP A 52 -2.405 8.055 -1.556 1.00 0.00 C ATOM 732 O ASP A 52 -2.335 8.826 -0.603 1.00 0.00 O ATOM 733 CB ASP A 52 -4.374 6.496 -2.067 1.00 0.00 C ATOM 734 CG ASP A 52 -5.524 6.977 -1.204 1.00 0.00 C ATOM 735 OD1 ASP A 52 -5.862 8.173 -1.346 1.00 0.00 O ATOM 736 OD2 ASP A 52 -6.109 6.200 -0.435 1.00 0.00 O ATOM 0 H ASP A 52 -3.874 6.603 0.508 1.00 0.00 H new ATOM 0 HA ASP A 52 -2.350 5.985 -1.940 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -4.381 7.044 -3.009 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -4.525 5.444 -2.309 1.00 0.00 H new ATOM 741 N LYS A 53 -1.960 8.350 -2.774 1.00 0.00 N ATOM 742 CA LYS A 53 -1.252 9.590 -3.053 1.00 0.00 C ATOM 743 C LYS A 53 -0.836 9.645 -4.522 1.00 0.00 C ATOM 744 O LYS A 53 0.107 8.967 -4.932 1.00 0.00 O ATOM 745 CB LYS A 53 -0.005 9.746 -2.180 1.00 0.00 C ATOM 746 CG LYS A 53 0.284 11.189 -1.765 1.00 0.00 C ATOM 747 CD LYS A 53 1.588 11.720 -2.333 1.00 0.00 C ATOM 748 CE LYS A 53 2.181 12.836 -1.581 1.00 0.00 C ATOM 749 NZ LYS A 53 1.654 14.145 -2.044 1.00 0.00 N ATOM 0 H LYS A 53 -2.079 7.743 -3.585 1.00 0.00 H new ATOM 0 HA LYS A 53 -1.938 10.406 -2.825 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -0.122 9.137 -1.284 1.00 0.00 H new ATOM 0 HB3 LYS A 53 0.857 9.354 -2.721 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -0.536 11.827 -2.095 1.00 0.00 H new ATOM 0 HG3 LYS A 53 0.317 11.249 -0.677 1.00 0.00 H new ATOM 0 HD2 LYS A 53 2.309 10.904 -2.373 1.00 0.00 H new ATOM 0 HD3 LYS A 53 1.416 12.043 -3.360 1.00 0.00 H new ATOM 0 HE2 LYS A 53 1.970 12.713 -0.519 1.00 0.00 H new ATOM 0 HE3 LYS A 53 3.265 12.818 -1.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 2.093 14.910 -1.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 1.877 14.272 -3.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 0.623 14.170 -1.912 1.00 0.00 H new ATOM 763 N ASP A 54 -1.408 10.607 -5.236 1.00 0.00 N ATOM 764 CA ASP A 54 -0.959 10.946 -6.579 1.00 0.00 C ATOM 765 C ASP A 54 -1.136 9.758 -7.517 1.00 0.00 C ATOM 766 O ASP A 54 -0.544 9.704 -8.592 1.00 0.00 O ATOM 767 CB ASP A 54 0.454 11.530 -6.569 1.00 0.00 C ATOM 768 CG ASP A 54 0.548 12.881 -7.251 1.00 0.00 C ATOM 769 OD1 ASP A 54 0.057 13.891 -6.725 1.00 0.00 O ATOM 770 OD2 ASP A 54 1.239 12.927 -8.293 1.00 0.00 O ATOM 0 H ASP A 54 -2.191 11.170 -4.903 1.00 0.00 H new ATOM 0 HA ASP A 54 -1.590 11.742 -6.975 1.00 0.00 H new ATOM 0 HB2 ASP A 54 0.793 11.627 -5.537 1.00 0.00 H new ATOM 0 HB3 ASP A 54 1.131 10.833 -7.063 1.00 0.00 H new ATOM 775 N GLY A 55 -1.917 8.783 -7.060 1.00 0.00 N ATOM 776 CA GLY A 55 -2.285 7.645 -7.891 1.00 0.00 C ATOM 777 C GLY A 55 -1.401 6.444 -7.571 1.00 0.00 C ATOM 778 O GLY A 55 -1.786 5.299 -7.801 1.00 0.00 O ATOM 0 H GLY A 55 -2.307 8.760 -6.118 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -3.331 7.389 -7.725 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -2.185 7.908 -8.944 1.00 0.00 H new ATOM 782 N GLU A 56 -0.270 6.721 -6.932 1.00 0.00 N ATOM 783 CA GLU A 56 0.538 5.677 -6.311 1.00 0.00 C ATOM 784 C GLU A 56 0.355 5.713 -4.791 1.00 0.00 C ATOM 785 O GLU A 56 -0.430 6.510 -4.278 1.00 0.00 O ATOM 786 CB GLU A 56 1.988 5.906 -6.706 1.00 0.00 C ATOM 787 CG GLU A 56 2.643 7.134 -6.130 1.00 0.00 C ATOM 788 CD GLU A 56 4.131 7.099 -5.923 1.00 0.00 C ATOM 789 OE1 GLU A 56 4.450 6.402 -4.935 1.00 0.00 O ATOM 790 OE2 GLU A 56 4.937 7.542 -6.722 1.00 0.00 O ATOM 0 H GLU A 56 0.109 7.662 -6.830 1.00 0.00 H new ATOM 0 HA GLU A 56 0.227 4.690 -6.652 1.00 0.00 H new ATOM 0 HB2 GLU A 56 2.568 5.034 -6.405 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.043 5.965 -7.793 1.00 0.00 H new ATOM 0 HG2 GLU A 56 2.415 7.975 -6.785 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.175 7.344 -5.168 1.00 0.00 H new ATOM 797 N ILE A 57 0.902 4.700 -4.124 1.00 0.00 N ATOM 798 CA ILE A 57 0.447 4.325 -2.787 1.00 0.00 C ATOM 799 C ILE A 57 1.604 3.747 -1.975 1.00 0.00 C ATOM 800 O ILE A 57 2.287 2.827 -2.429 1.00 0.00 O ATOM 801 CB ILE A 57 -0.759 3.317 -2.893 1.00 0.00 C ATOM 802 CG1 ILE A 57 -0.263 1.990 -3.528 1.00 0.00 C ATOM 803 CG2 ILE A 57 -1.961 3.909 -3.662 1.00 0.00 C ATOM 804 CD1 ILE A 57 -1.378 0.947 -3.785 1.00 0.00 C ATOM 0 H ILE A 57 1.661 4.124 -4.487 1.00 0.00 H new ATOM 0 HA ILE A 57 0.093 5.212 -2.262 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.127 3.115 -1.887 1.00 0.00 H new ATOM 0 HG12 ILE A 57 0.231 2.216 -4.473 1.00 0.00 H new ATOM 0 HG13 ILE A 57 0.488 1.547 -2.874 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -2.764 3.173 -3.705 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.316 4.803 -3.150 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.653 4.170 -4.674 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -0.943 0.052 -4.230 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -1.858 0.687 -2.841 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -2.119 1.367 -4.465 1.00 0.00 H new ATOM 816 N TYR A 58 1.684 4.152 -0.711 1.00 0.00 N ATOM 817 CA TYR A 58 2.370 3.348 0.308 1.00 0.00 C ATOM 818 C TYR A 58 1.428 3.109 1.488 1.00 0.00 C ATOM 819 O TYR A 58 0.274 3.544 1.460 1.00 0.00 O ATOM 820 CB TYR A 58 3.674 4.021 0.758 1.00 0.00 C ATOM 821 CG TYR A 58 3.542 5.500 1.064 1.00 0.00 C ATOM 822 CD1 TYR A 58 3.394 6.438 0.039 1.00 0.00 C ATOM 823 CD2 TYR A 58 3.348 5.928 2.377 1.00 0.00 C ATOM 824 CE1 TYR A 58 3.139 7.780 0.318 1.00 0.00 C ATOM 825 CE2 TYR A 58 3.084 7.262 2.673 1.00 0.00 C ATOM 826 CZ TYR A 58 2.970 8.183 1.642 1.00 0.00 C ATOM 827 OH TYR A 58 2.654 9.474 1.966 1.00 0.00 O ATOM 0 H TYR A 58 1.287 5.025 -0.365 1.00 0.00 H new ATOM 0 HA TYR A 58 2.642 2.384 -0.123 1.00 0.00 H new ATOM 0 HB2 TYR A 58 4.044 3.510 1.647 1.00 0.00 H new ATOM 0 HB3 TYR A 58 4.424 3.889 -0.021 1.00 0.00 H new ATOM 0 HD1 TYR A 58 3.479 6.117 -0.989 1.00 0.00 H new ATOM 0 HD2 TYR A 58 3.404 5.209 3.181 1.00 0.00 H new ATOM 0 HE1 TYR A 58 3.073 8.501 -0.484 1.00 0.00 H new ATOM 0 HE2 TYR A 58 2.969 7.578 3.699 1.00 0.00 H new ATOM 0 HH TYR A 58 2.578 9.558 2.939 1.00 0.00 H new ATOM 837 N CYS A 59 1.853 2.268 2.435 1.00 0.00 N ATOM 838 CA CYS A 59 0.894 1.451 3.192 1.00 0.00 C ATOM 839 C CYS A 59 0.761 1.924 4.623 1.00 0.00 C ATOM 840 O CYS A 59 1.569 2.726 5.115 1.00 0.00 O ATOM 841 CB CYS A 59 1.122 -0.027 3.005 1.00 0.00 C ATOM 842 SG CYS A 59 2.447 -0.851 3.869 1.00 0.00 S ATOM 0 H CYS A 59 2.831 2.134 2.694 1.00 0.00 H new ATOM 0 HA CYS A 59 -0.098 1.606 2.767 1.00 0.00 H new ATOM 0 HB2 CYS A 59 0.196 -0.533 3.277 1.00 0.00 H new ATOM 0 HB3 CYS A 59 1.277 -0.197 1.940 1.00 0.00 H new ATOM 0 HG CYS A 59 3.486 -0.071 3.914 1.00 0.00 H new ATOM 847 N LYS A 60 -0.460 1.770 5.167 1.00 0.00 N ATOM 848 CA LYS A 60 -0.652 1.938 6.608 1.00 0.00 C ATOM 849 C LYS A 60 0.018 0.783 7.359 1.00 0.00 C ATOM 850 O LYS A 60 0.462 0.964 8.498 1.00 0.00 O ATOM 851 CB LYS A 60 -2.129 1.983 6.984 1.00 0.00 C ATOM 852 CG LYS A 60 -2.450 2.927 8.144 1.00 0.00 C ATOM 853 CD LYS A 60 -3.590 3.880 7.838 1.00 0.00 C ATOM 854 CE LYS A 60 -3.406 5.249 8.347 1.00 0.00 C ATOM 855 NZ LYS A 60 -3.812 6.263 7.342 1.00 0.00 N ATOM 0 H LYS A 60 -1.303 1.536 4.643 1.00 0.00 H new ATOM 0 HA LYS A 60 -0.199 2.889 6.889 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -2.706 2.288 6.111 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -2.457 0.977 7.247 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -2.704 2.337 9.025 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -1.559 3.504 8.392 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -3.727 3.925 6.758 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -4.509 3.472 8.259 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -3.992 5.382 9.256 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -2.361 5.401 8.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -3.669 7.216 7.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -3.235 6.151 6.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -4.816 6.133 7.104 1.00 0.00 H new ATOM 869 N GLY A 61 0.439 -0.213 6.582 1.00 0.00 N ATOM 870 CA GLY A 61 1.395 -1.213 7.023 1.00 0.00 C ATOM 871 C GLY A 61 2.774 -0.613 7.234 1.00 0.00 C ATOM 872 O GLY A 61 3.658 -1.245 7.821 1.00 0.00 O ATOM 0 H GLY A 61 0.121 -0.345 5.622 1.00 0.00 H new ATOM 0 HA2 GLY A 61 1.048 -1.664 7.952 1.00 0.00 H new ATOM 0 HA3 GLY A 61 1.454 -2.012 6.284 1.00 0.00 H new ATOM 876 N CYS A 62 2.900 0.682 6.941 1.00 0.00 N ATOM 877 CA CYS A 62 4.222 1.307 6.845 1.00 0.00 C ATOM 878 C CYS A 62 4.281 2.480 7.841 1.00 0.00 C ATOM 879 O CYS A 62 4.991 2.394 8.842 1.00 0.00 O ATOM 880 CB CYS A 62 4.495 1.797 5.429 1.00 0.00 C ATOM 881 SG CYS A 62 5.679 0.814 4.478 1.00 0.00 S ATOM 0 H CYS A 62 2.116 1.312 6.768 1.00 0.00 H new ATOM 0 HA CYS A 62 4.989 0.571 7.088 1.00 0.00 H new ATOM 0 HB2 CYS A 62 3.551 1.823 4.884 1.00 0.00 H new ATOM 0 HB3 CYS A 62 4.861 2.822 5.482 1.00 0.00 H new ATOM 0 HG CYS A 62 5.821 1.332 3.294 1.00 0.00 H new ATOM 886 N TYR A 63 3.249 3.317 7.755 1.00 0.00 N ATOM 887 CA TYR A 63 2.955 4.295 8.791 1.00 0.00 C ATOM 888 C TYR A 63 2.687 3.595 10.123 1.00 0.00 C ATOM 889 O TYR A 63 2.883 4.180 11.188 1.00 0.00 O ATOM 890 CB TYR A 63 1.759 5.185 8.393 1.00 0.00 C ATOM 891 CG TYR A 63 1.743 6.540 9.061 1.00 0.00 C ATOM 892 CD1 TYR A 63 1.261 6.708 10.361 1.00 0.00 C ATOM 893 CD2 TYR A 63 2.220 7.666 8.389 1.00 0.00 C ATOM 894 CE1 TYR A 63 1.222 7.965 10.962 1.00 0.00 C ATOM 895 CE2 TYR A 63 2.184 8.928 8.971 1.00 0.00 C ATOM 896 CZ TYR A 63 1.655 9.079 10.246 1.00 0.00 C ATOM 897 OH TYR A 63 1.606 10.339 10.774 1.00 0.00 O ATOM 0 H TYR A 63 2.599 3.334 6.969 1.00 0.00 H new ATOM 0 HA TYR A 63 3.826 4.940 8.906 1.00 0.00 H new ATOM 0 HB2 TYR A 63 1.770 5.326 7.312 1.00 0.00 H new ATOM 0 HB3 TYR A 63 0.835 4.662 8.637 1.00 0.00 H new ATOM 0 HD1 TYR A 63 0.912 5.847 10.911 1.00 0.00 H new ATOM 0 HD2 TYR A 63 2.626 7.555 7.395 1.00 0.00 H new ATOM 0 HE1 TYR A 63 0.859 8.074 11.973 1.00 0.00 H new ATOM 0 HE2 TYR A 63 2.565 9.785 8.435 1.00 0.00 H new ATOM 0 HH TYR A 63 1.954 10.981 10.121 1.00 0.00 H new ATOM 907 N ALA A 64 2.513 2.279 10.039 1.00 0.00 N ATOM 908 CA ALA A 64 2.480 1.423 11.214 1.00 0.00 C ATOM 909 C ALA A 64 3.865 0.838 11.485 1.00 0.00 C ATOM 910 O ALA A 64 4.415 1.008 12.572 1.00 0.00 O ATOM 911 CB ALA A 64 1.445 0.316 11.038 1.00 0.00 C ATOM 0 H ALA A 64 2.392 1.781 9.157 1.00 0.00 H new ATOM 0 HA ALA A 64 2.190 2.024 12.076 1.00 0.00 H new ATOM 0 HB1 ALA A 64 1.433 -0.316 11.926 1.00 0.00 H new ATOM 0 HB2 ALA A 64 0.459 0.759 10.894 1.00 0.00 H new ATOM 0 HB3 ALA A 64 1.702 -0.287 10.167 1.00 0.00 H new ATOM 917 N LYS A 65 4.321 0.001 10.559 1.00 0.00 N ATOM 918 CA LYS A 65 5.464 -0.871 10.802 1.00 0.00 C ATOM 919 C LYS A 65 6.708 -0.045 11.109 1.00 0.00 C ATOM 920 O LYS A 65 7.526 -0.425 11.946 1.00 0.00 O ATOM 921 CB LYS A 65 5.750 -1.778 9.605 1.00 0.00 C ATOM 922 CG LYS A 65 6.848 -2.812 9.859 1.00 0.00 C ATOM 923 CD LYS A 65 6.343 -4.243 9.804 1.00 0.00 C ATOM 924 CE LYS A 65 5.235 -4.543 10.724 1.00 0.00 C ATOM 925 NZ LYS A 65 4.055 -5.078 9.997 1.00 0.00 N ATOM 0 H LYS A 65 3.914 -0.092 9.628 1.00 0.00 H new ATOM 0 HA LYS A 65 5.213 -1.497 11.659 1.00 0.00 H new ATOM 0 HB2 LYS A 65 4.833 -2.297 9.328 1.00 0.00 H new ATOM 0 HB3 LYS A 65 6.036 -1.160 8.754 1.00 0.00 H new ATOM 0 HG2 LYS A 65 7.638 -2.683 9.119 1.00 0.00 H new ATOM 0 HG3 LYS A 65 7.293 -2.628 10.837 1.00 0.00 H new ATOM 0 HD2 LYS A 65 6.020 -4.460 8.786 1.00 0.00 H new ATOM 0 HD3 LYS A 65 7.172 -4.915 10.026 1.00 0.00 H new ATOM 0 HE2 LYS A 65 5.565 -5.268 11.468 1.00 0.00 H new ATOM 0 HE3 LYS A 65 4.953 -3.639 11.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 3.292 -5.279 10.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 3.727 -4.376 9.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 4.319 -5.954 9.503 1.00 0.00 H new ATOM 939 N ASN A 66 6.709 1.185 10.599 1.00 0.00 N ATOM 940 CA ASN A 66 7.826 2.096 10.797 1.00 0.00 C ATOM 941 C ASN A 66 7.358 3.381 11.471 1.00 0.00 C ATOM 942 O ASN A 66 8.096 4.362 11.538 1.00 0.00 O ATOM 943 CB ASN A 66 8.609 2.317 9.505 1.00 0.00 C ATOM 944 CG ASN A 66 10.112 2.345 9.711 1.00 0.00 C ATOM 945 OD1 ASN A 66 10.709 1.357 10.161 1.00 0.00 O ATOM 946 ND2 ASN A 66 10.732 3.478 9.381 1.00 0.00 N ATOM 0 H ASN A 66 5.945 1.571 10.045 1.00 0.00 H new ATOM 0 HA ASN A 66 8.539 1.637 11.482 1.00 0.00 H new ATOM 0 HB2 ASN A 66 8.361 1.525 8.798 1.00 0.00 H new ATOM 0 HB3 ASN A 66 8.294 3.258 9.054 1.00 0.00 H new ATOM 0 HD21 ASN A 66 11.742 3.558 9.495 1.00 0.00 H new ATOM 0 HD22 ASN A 66 10.196 4.264 9.014 1.00 0.00 H new