USER MOD reduce.3.24.130724 H: found=0, std=0, add=417, rem=0, adj=23 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 158:sc= -0.0329 USER MOD Set 1.2: A 41 CYS SG : rot -44:sc= 0.388 USER MOD Set 1.3: A 59 CYS SG : rot -38:sc= -1.4! USER MOD Set 1.4: A 62 CYS SG : rot 160:sc= 0.413 USER MOD Set 2.1: A 23 LYS NZ :NH3+ -150:sc= 0.144 (180deg=0) USER MOD Set 2.2: A 30 SER OG : rot -48:sc=-0.00705 USER MOD Set 3.1: A 11 CYS SG : rot 136:sc= 0.111 USER MOD Set 3.2: A 14 CYS SG : rot -49:sc= -0.0138 USER MOD Set 3.3: A 32 HIS : no HE2:sc= -6.58! C(o=-6.9!,f=-14!) USER MOD Set 3.4: A 35 CYS SG : rot 170:sc= -0.418 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.415) USER MOD Single : A 33 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.033) USER MOD Single : A 34 SER OG : rot -45:sc= 0.14 USER MOD Single : A 40 LYS NZ :NH3+ -127:sc= 1.4 (180deg=-0.361) USER MOD Single : A 43 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00976) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot -92:sc= -0.958 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 :FLIP amide:sc= -0.499 F(o=-1.3,f=-0.5) USER MOD ----------------------------------------------------------------- ATOM 122 N GLY A 10 -15.249 -4.898 -10.160 1.00 0.00 N ATOM 123 CA GLY A 10 -14.178 -5.441 -10.982 1.00 0.00 C ATOM 124 C GLY A 10 -12.864 -4.719 -10.708 1.00 0.00 C ATOM 125 O GLY A 10 -12.821 -3.738 -9.970 1.00 0.00 O ATOM 0 HA2 GLY A 10 -14.062 -6.506 -10.779 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -14.438 -5.344 -12.036 1.00 0.00 H new ATOM 129 N CYS A 11 -11.788 -5.245 -11.290 1.00 0.00 N ATOM 130 CA CYS A 11 -10.440 -4.842 -10.909 1.00 0.00 C ATOM 131 C CYS A 11 -9.673 -4.356 -12.161 1.00 0.00 C ATOM 132 O CYS A 11 -9.034 -5.162 -12.864 1.00 0.00 O ATOM 133 CB CYS A 11 -9.692 -5.988 -10.237 1.00 0.00 C ATOM 134 SG CYS A 11 -8.190 -5.490 -9.361 1.00 0.00 S ATOM 0 H CYS A 11 -11.825 -5.950 -12.026 1.00 0.00 H new ATOM 0 HA CYS A 11 -10.511 -4.027 -10.189 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -10.363 -6.479 -9.532 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.428 -6.727 -10.994 1.00 0.00 H new ATOM 0 HG CYS A 11 -8.143 -6.087 -8.207 1.00 0.00 H new ATOM 139 N PRO A 12 -9.450 -3.026 -12.201 1.00 0.00 N ATOM 140 CA PRO A 12 -8.528 -2.394 -13.178 1.00 0.00 C ATOM 141 C PRO A 12 -7.093 -2.908 -13.085 1.00 0.00 C ATOM 142 O PRO A 12 -6.249 -2.567 -13.913 1.00 0.00 O ATOM 143 CB PRO A 12 -8.634 -0.889 -12.963 1.00 0.00 C ATOM 144 CG PRO A 12 -9.776 -0.619 -12.028 1.00 0.00 C ATOM 145 CD PRO A 12 -10.125 -1.961 -11.402 1.00 0.00 C ATOM 0 HA PRO A 12 -8.822 -2.660 -14.193 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.705 -0.500 -12.547 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.795 -0.381 -13.914 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.494 0.107 -11.265 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.630 -0.203 -12.563 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.795 -1.996 -10.364 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.204 -2.112 -11.399 1.00 0.00 H new ATOM 153 N ARG A 13 -6.800 -3.580 -11.977 1.00 0.00 N ATOM 154 CA ARG A 13 -5.431 -3.921 -11.621 1.00 0.00 C ATOM 155 C ARG A 13 -5.007 -5.214 -12.310 1.00 0.00 C ATOM 156 O ARG A 13 -4.038 -5.236 -13.067 1.00 0.00 O ATOM 157 CB ARG A 13 -5.254 -4.060 -10.104 1.00 0.00 C ATOM 158 CG ARG A 13 -3.892 -3.626 -9.581 1.00 0.00 C ATOM 159 CD ARG A 13 -3.633 -2.182 -9.850 1.00 0.00 C ATOM 160 NE ARG A 13 -2.250 -1.814 -9.587 1.00 0.00 N ATOM 161 CZ ARG A 13 -1.535 -1.029 -10.395 1.00 0.00 C ATOM 162 NH1 ARG A 13 -2.099 -0.371 -11.403 1.00 0.00 N ATOM 163 NH2 ARG A 13 -0.234 -0.860 -10.155 1.00 0.00 N ATOM 0 H ARG A 13 -7.499 -3.900 -11.307 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.795 -3.103 -11.961 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -6.024 -3.470 -9.606 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.420 -5.101 -9.826 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.838 -3.812 -8.508 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.114 -4.229 -10.049 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.876 -1.958 -10.889 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.293 -1.575 -9.231 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.805 -2.174 -8.743 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.101 -0.460 -11.573 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.530 0.223 -12.006 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.203 -1.328 -9.361 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.324 -0.262 -10.765 1.00 0.00 H new ATOM 177 N CYS A 14 -5.613 -6.314 -11.866 1.00 0.00 N ATOM 178 CA CYS A 14 -5.230 -7.641 -12.322 1.00 0.00 C ATOM 179 C CYS A 14 -6.033 -8.035 -13.557 1.00 0.00 C ATOM 180 O CYS A 14 -5.588 -8.848 -14.365 1.00 0.00 O ATOM 181 CB CYS A 14 -5.341 -8.675 -11.209 1.00 0.00 C ATOM 182 SG CYS A 14 -6.972 -8.809 -10.442 1.00 0.00 S ATOM 0 H CYS A 14 -6.375 -6.308 -11.188 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.179 -7.611 -12.608 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.066 -9.650 -11.612 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.612 -8.432 -10.436 1.00 0.00 H new ATOM 0 HG CYS A 14 -7.403 -7.623 -10.128 1.00 0.00 H new ATOM 187 N GLY A 15 -7.119 -7.303 -13.784 1.00 0.00 N ATOM 188 CA GLY A 15 -7.988 -7.549 -14.923 1.00 0.00 C ATOM 189 C GLY A 15 -8.939 -8.706 -14.631 1.00 0.00 C ATOM 190 O GLY A 15 -9.609 -9.213 -15.530 1.00 0.00 O ATOM 0 H GLY A 15 -7.417 -6.530 -13.188 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.560 -6.650 -15.152 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.387 -7.778 -15.803 1.00 0.00 H new ATOM 194 N GLN A 16 -9.084 -9.017 -13.348 1.00 0.00 N ATOM 195 CA GLN A 16 -10.161 -9.884 -12.882 1.00 0.00 C ATOM 196 C GLN A 16 -11.328 -9.047 -12.370 1.00 0.00 C ATOM 197 O GLN A 16 -11.137 -7.955 -11.837 1.00 0.00 O ATOM 198 CB GLN A 16 -9.696 -10.886 -11.825 1.00 0.00 C ATOM 199 CG GLN A 16 -9.785 -12.332 -12.273 1.00 0.00 C ATOM 200 CD GLN A 16 -9.398 -13.312 -11.191 1.00 0.00 C ATOM 201 OE1 GLN A 16 -8.347 -13.946 -11.232 1.00 0.00 O ATOM 202 NE2 GLN A 16 -10.243 -13.383 -10.165 1.00 0.00 N ATOM 0 H GLN A 16 -8.467 -8.680 -12.609 1.00 0.00 H new ATOM 0 HA GLN A 16 -10.495 -10.473 -13.736 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -8.664 -10.662 -11.554 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -10.297 -10.756 -10.925 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -10.803 -12.543 -12.599 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -9.137 -12.479 -13.137 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -11.105 -12.837 -10.175 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -10.029 -13.983 -9.368 1.00 0.00 H new ATOM 211 N ALA A 17 -12.536 -9.491 -12.708 1.00 0.00 N ATOM 212 CA ALA A 17 -13.748 -8.849 -12.217 1.00 0.00 C ATOM 213 C ALA A 17 -14.361 -9.672 -11.085 1.00 0.00 C ATOM 214 O ALA A 17 -14.188 -10.889 -11.032 1.00 0.00 O ATOM 215 CB ALA A 17 -14.745 -8.655 -13.355 1.00 0.00 C ATOM 0 H ALA A 17 -12.699 -10.291 -13.319 1.00 0.00 H new ATOM 0 HA ALA A 17 -13.491 -7.866 -11.822 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -15.645 -8.174 -12.972 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -14.299 -8.028 -14.127 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -15.004 -9.624 -13.781 1.00 0.00 H new ATOM 221 N VAL A 18 -14.904 -8.969 -10.097 1.00 0.00 N ATOM 222 CA VAL A 18 -15.225 -9.568 -8.809 1.00 0.00 C ATOM 223 C VAL A 18 -16.738 -9.761 -8.685 1.00 0.00 C ATOM 224 O VAL A 18 -17.500 -8.803 -8.824 1.00 0.00 O ATOM 225 CB VAL A 18 -14.621 -8.762 -7.646 1.00 0.00 C ATOM 226 CG1 VAL A 18 -14.570 -9.562 -6.347 1.00 0.00 C ATOM 227 CG2 VAL A 18 -13.249 -8.201 -7.984 1.00 0.00 C ATOM 0 H VAL A 18 -15.132 -7.977 -10.166 1.00 0.00 H new ATOM 0 HA VAL A 18 -14.767 -10.555 -8.751 1.00 0.00 H new ATOM 0 HB VAL A 18 -15.295 -7.920 -7.488 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -14.136 -8.948 -5.558 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -15.580 -9.858 -6.062 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -13.958 -10.452 -6.492 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -12.865 -7.640 -7.132 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -12.568 -9.020 -8.216 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -13.329 -7.540 -8.847 1.00 0.00 H new ATOM 237 N TYR A 19 -17.117 -10.931 -8.185 1.00 0.00 N ATOM 238 CA TYR A 19 -18.506 -11.211 -7.849 1.00 0.00 C ATOM 239 C TYR A 19 -18.732 -11.031 -6.349 1.00 0.00 C ATOM 240 O TYR A 19 -19.209 -9.986 -5.908 1.00 0.00 O ATOM 241 CB TYR A 19 -18.914 -12.629 -8.299 1.00 0.00 C ATOM 242 CG TYR A 19 -19.471 -12.702 -9.701 1.00 0.00 C ATOM 243 CD1 TYR A 19 -18.666 -12.395 -10.798 1.00 0.00 C ATOM 244 CD2 TYR A 19 -20.786 -13.107 -9.943 1.00 0.00 C ATOM 245 CE1 TYR A 19 -19.165 -12.436 -12.096 1.00 0.00 C ATOM 246 CE2 TYR A 19 -21.300 -13.158 -11.237 1.00 0.00 C ATOM 247 CZ TYR A 19 -20.486 -12.801 -12.312 1.00 0.00 C ATOM 248 OH TYR A 19 -20.958 -12.776 -13.594 1.00 0.00 O ATOM 0 H TYR A 19 -16.477 -11.704 -8.003 1.00 0.00 H new ATOM 0 HA TYR A 19 -19.137 -10.501 -8.384 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -18.044 -13.283 -8.232 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -19.659 -13.017 -7.604 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -17.634 -12.120 -10.636 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -21.416 -13.386 -9.111 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -18.528 -12.185 -12.931 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -22.320 -13.471 -11.406 1.00 0.00 H new ATOM 0 HH TYR A 19 -21.897 -13.055 -13.602 1.00 0.00 H new ATOM 258 N ALA A 20 -18.209 -11.977 -5.575 1.00 0.00 N ATOM 259 CA ALA A 20 -18.002 -11.773 -4.144 1.00 0.00 C ATOM 260 C ALA A 20 -17.023 -10.622 -3.917 1.00 0.00 C ATOM 261 O ALA A 20 -15.823 -10.765 -4.150 1.00 0.00 O ATOM 262 CB ALA A 20 -17.497 -13.058 -3.496 1.00 0.00 C ATOM 0 H ALA A 20 -17.920 -12.894 -5.915 1.00 0.00 H new ATOM 0 HA ALA A 20 -18.952 -11.511 -3.679 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -17.347 -12.893 -2.429 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -18.231 -13.851 -3.640 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -16.552 -13.350 -3.955 1.00 0.00 H new ATOM 268 N ALA A 21 -17.575 -9.443 -3.651 1.00 0.00 N ATOM 269 CA ALA A 21 -16.843 -8.190 -3.820 1.00 0.00 C ATOM 270 C ALA A 21 -15.604 -8.173 -2.932 1.00 0.00 C ATOM 271 O ALA A 21 -15.694 -8.378 -1.721 1.00 0.00 O ATOM 272 CB ALA A 21 -17.755 -7.006 -3.518 1.00 0.00 C ATOM 0 H ALA A 21 -18.531 -9.327 -3.316 1.00 0.00 H new ATOM 0 HA ALA A 21 -16.512 -8.109 -4.855 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -17.200 -6.077 -3.647 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -18.605 -7.018 -4.200 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -18.113 -7.075 -2.491 1.00 0.00 H new ATOM 278 N GLU A 22 -14.443 -8.189 -3.586 1.00 0.00 N ATOM 279 CA GLU A 22 -13.176 -8.049 -2.869 1.00 0.00 C ATOM 280 C GLU A 22 -12.515 -6.723 -3.249 1.00 0.00 C ATOM 281 O GLU A 22 -11.293 -6.632 -3.344 1.00 0.00 O ATOM 282 CB GLU A 22 -12.302 -9.240 -3.233 1.00 0.00 C ATOM 283 CG GLU A 22 -11.114 -9.484 -2.340 1.00 0.00 C ATOM 284 CD GLU A 22 -11.370 -9.647 -0.868 1.00 0.00 C ATOM 285 OE1 GLU A 22 -11.876 -8.789 -0.167 1.00 0.00 O ATOM 286 OE2 GLU A 22 -11.150 -10.815 -0.481 1.00 0.00 O ATOM 0 H GLU A 22 -14.353 -8.296 -4.596 1.00 0.00 H new ATOM 0 HA GLU A 22 -13.331 -8.036 -1.790 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -12.923 -10.136 -3.231 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -11.943 -9.104 -4.253 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -10.607 -10.382 -2.694 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -10.420 -8.654 -2.470 1.00 0.00 H new ATOM 293 N LYS A 23 -13.349 -5.763 -3.641 1.00 0.00 N ATOM 294 CA LYS A 23 -12.892 -4.604 -4.395 1.00 0.00 C ATOM 295 C LYS A 23 -12.729 -3.396 -3.457 1.00 0.00 C ATOM 296 O LYS A 23 -12.970 -3.521 -2.254 1.00 0.00 O ATOM 297 CB LYS A 23 -13.848 -4.230 -5.519 1.00 0.00 C ATOM 298 CG LYS A 23 -13.222 -3.379 -6.625 1.00 0.00 C ATOM 299 CD LYS A 23 -13.585 -1.909 -6.526 1.00 0.00 C ATOM 300 CE LYS A 23 -15.028 -1.628 -6.461 1.00 0.00 C ATOM 301 NZ LYS A 23 -15.421 -0.580 -7.435 1.00 0.00 N ATOM 0 H LYS A 23 -14.350 -5.768 -3.446 1.00 0.00 H new ATOM 0 HA LYS A 23 -11.935 -4.873 -4.841 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -14.245 -5.144 -5.961 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -14.693 -3.688 -5.095 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -12.138 -3.482 -6.584 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -13.543 -3.761 -7.594 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.108 -1.491 -5.639 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -13.167 -1.388 -7.387 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -15.587 -2.542 -6.662 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -15.293 -1.308 -5.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -16.237 -0.051 -7.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -14.624 0.072 -7.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -15.678 -1.025 -8.339 1.00 0.00 H new ATOM 315 N VAL A 24 -12.019 -2.385 -3.951 1.00 0.00 N ATOM 316 CA VAL A 24 -11.213 -1.516 -3.067 1.00 0.00 C ATOM 317 C VAL A 24 -11.004 -0.168 -3.728 1.00 0.00 C ATOM 318 O VAL A 24 -11.180 -0.024 -4.942 1.00 0.00 O ATOM 319 CB VAL A 24 -9.954 -2.272 -2.632 1.00 0.00 C ATOM 320 CG1 VAL A 24 -8.788 -2.159 -3.605 1.00 0.00 C ATOM 321 CG2 VAL A 24 -9.523 -1.908 -1.220 1.00 0.00 C ATOM 0 H VAL A 24 -11.978 -2.141 -4.941 1.00 0.00 H new ATOM 0 HA VAL A 24 -11.728 -1.278 -2.136 1.00 0.00 H new ATOM 0 HB VAL A 24 -10.249 -3.321 -2.639 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.938 -2.723 -3.221 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -9.083 -2.562 -4.574 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -8.508 -1.112 -3.717 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -8.626 -2.469 -0.957 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -9.311 -0.840 -1.168 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -10.323 -2.153 -0.521 1.00 0.00 H new ATOM 331 N ILE A 25 -10.420 0.762 -2.973 1.00 0.00 N ATOM 332 CA ILE A 25 -10.238 2.126 -3.445 1.00 0.00 C ATOM 333 C ILE A 25 -8.942 2.715 -2.899 1.00 0.00 C ATOM 334 O ILE A 25 -8.587 2.497 -1.742 1.00 0.00 O ATOM 335 CB ILE A 25 -11.488 3.006 -3.063 1.00 0.00 C ATOM 336 CG1 ILE A 25 -12.783 2.226 -3.408 1.00 0.00 C ATOM 337 CG2 ILE A 25 -11.458 4.402 -3.721 1.00 0.00 C ATOM 338 CD1 ILE A 25 -14.094 2.990 -3.102 1.00 0.00 C ATOM 0 H ILE A 25 -10.066 0.591 -2.032 1.00 0.00 H new ATOM 0 HA ILE A 25 -10.158 2.118 -4.532 1.00 0.00 H new ATOM 0 HB ILE A 25 -11.461 3.195 -1.990 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -12.766 1.969 -4.467 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -12.786 1.288 -2.853 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -12.343 4.964 -3.423 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -10.564 4.936 -3.400 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -11.446 4.293 -4.805 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -14.948 2.370 -3.374 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -14.139 3.224 -2.038 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -14.119 3.915 -3.678 1.00 0.00 H new ATOM 350 N GLY A 26 -8.302 3.544 -3.716 1.00 0.00 N ATOM 351 CA GLY A 26 -7.179 4.354 -3.269 1.00 0.00 C ATOM 352 C GLY A 26 -7.009 5.573 -4.170 1.00 0.00 C ATOM 353 O GLY A 26 -6.734 5.445 -5.361 1.00 0.00 O ATOM 0 H GLY A 26 -8.545 3.672 -4.698 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.341 4.675 -2.240 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.267 3.758 -3.277 1.00 0.00 H new ATOM 357 N ALA A 27 -7.278 6.743 -3.602 1.00 0.00 N ATOM 358 CA ALA A 27 -7.351 7.976 -4.373 1.00 0.00 C ATOM 359 C ALA A 27 -8.472 7.891 -5.405 1.00 0.00 C ATOM 360 O ALA A 27 -9.539 8.475 -5.224 1.00 0.00 O ATOM 361 CB ALA A 27 -6.010 8.263 -5.042 1.00 0.00 C ATOM 0 H ALA A 27 -7.450 6.862 -2.604 1.00 0.00 H new ATOM 0 HA ALA A 27 -7.576 8.801 -3.697 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.080 9.188 -5.615 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.238 8.366 -4.280 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -5.753 7.441 -5.710 1.00 0.00 H new ATOM 367 N GLY A 28 -8.159 7.273 -6.538 1.00 0.00 N ATOM 368 CA GLY A 28 -9.044 7.286 -7.694 1.00 0.00 C ATOM 369 C GLY A 28 -8.918 5.984 -8.477 1.00 0.00 C ATOM 370 O GLY A 28 -9.224 5.930 -9.667 1.00 0.00 O ATOM 0 H GLY A 28 -7.293 6.754 -6.680 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -10.075 7.423 -7.369 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.798 8.130 -8.338 1.00 0.00 H new ATOM 374 N LYS A 29 -8.282 5.001 -7.844 1.00 0.00 N ATOM 375 CA LYS A 29 -8.146 3.676 -8.432 1.00 0.00 C ATOM 376 C LYS A 29 -9.064 2.685 -7.725 1.00 0.00 C ATOM 377 O LYS A 29 -9.224 2.734 -6.506 1.00 0.00 O ATOM 378 CB LYS A 29 -6.707 3.164 -8.354 1.00 0.00 C ATOM 379 CG LYS A 29 -5.893 3.405 -9.627 1.00 0.00 C ATOM 380 CD LYS A 29 -5.531 2.123 -10.354 1.00 0.00 C ATOM 381 CE LYS A 29 -5.283 2.279 -11.797 1.00 0.00 C ATOM 382 NZ LYS A 29 -4.572 3.548 -12.092 1.00 0.00 N ATOM 0 H LYS A 29 -7.853 5.100 -6.924 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.426 3.761 -9.482 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -6.205 3.648 -7.516 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -6.723 2.095 -8.142 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -6.462 4.048 -10.298 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -4.979 3.941 -9.371 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -4.640 1.698 -9.891 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -6.337 1.403 -10.214 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -4.693 1.437 -12.159 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -6.231 2.258 -12.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -4.147 3.495 -13.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -5.246 4.339 -12.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -3.824 3.700 -11.385 1.00 0.00 H new ATOM 396 N SER A 30 -9.539 1.705 -8.486 1.00 0.00 N ATOM 397 CA SER A 30 -10.233 0.555 -7.920 1.00 0.00 C ATOM 398 C SER A 30 -9.385 -0.704 -8.074 1.00 0.00 C ATOM 399 O SER A 30 -8.605 -0.824 -9.018 1.00 0.00 O ATOM 400 CB SER A 30 -11.611 0.373 -8.542 1.00 0.00 C ATOM 401 OG SER A 30 -12.623 0.949 -7.738 1.00 0.00 O ATOM 0 H SER A 30 -9.455 1.685 -9.502 1.00 0.00 H new ATOM 0 HA SER A 30 -10.383 0.739 -6.856 1.00 0.00 H new ATOM 0 HB2 SER A 30 -11.628 0.829 -9.532 1.00 0.00 H new ATOM 0 HB3 SER A 30 -11.813 -0.690 -8.677 1.00 0.00 H new ATOM 0 HG SER A 30 -12.500 0.669 -6.807 1.00 0.00 H new ATOM 407 N TRP A 31 -9.430 -1.552 -7.051 1.00 0.00 N ATOM 408 CA TRP A 31 -8.501 -2.665 -6.930 1.00 0.00 C ATOM 409 C TRP A 31 -9.174 -3.821 -6.175 1.00 0.00 C ATOM 410 O TRP A 31 -10.206 -3.611 -5.533 1.00 0.00 O ATOM 411 CB TRP A 31 -7.172 -2.271 -6.310 1.00 0.00 C ATOM 412 CG TRP A 31 -6.861 -0.815 -6.250 1.00 0.00 C ATOM 413 CD1 TRP A 31 -7.663 0.178 -5.738 1.00 0.00 C ATOM 414 CD2 TRP A 31 -5.559 -0.220 -6.399 1.00 0.00 C ATOM 415 NE1 TRP A 31 -7.003 1.384 -5.782 1.00 0.00 N ATOM 416 CE2 TRP A 31 -5.704 1.163 -6.147 1.00 0.00 C ATOM 417 CE3 TRP A 31 -4.313 -0.725 -6.752 1.00 0.00 C ATOM 418 CZ2 TRP A 31 -4.645 2.050 -6.264 1.00 0.00 C ATOM 419 CZ3 TRP A 31 -3.261 0.159 -6.880 1.00 0.00 C ATOM 420 CH2 TRP A 31 -3.417 1.521 -6.632 1.00 0.00 C ATOM 0 H TRP A 31 -10.106 -1.486 -6.290 1.00 0.00 H new ATOM 0 HA TRP A 31 -8.253 -3.000 -7.937 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -7.141 -2.667 -5.295 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -6.377 -2.765 -6.869 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -8.663 0.032 -5.358 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -7.415 2.294 -5.576 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -4.172 -1.782 -6.922 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -4.771 3.106 -6.077 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.293 -0.214 -7.180 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -2.565 2.178 -6.728 1.00 0.00 H new ATOM 431 N HIS A 32 -8.382 -4.866 -5.950 1.00 0.00 N ATOM 432 CA HIS A 32 -8.765 -5.948 -5.055 1.00 0.00 C ATOM 433 C HIS A 32 -8.230 -5.681 -3.648 1.00 0.00 C ATOM 434 O HIS A 32 -7.209 -5.015 -3.485 1.00 0.00 O ATOM 435 CB HIS A 32 -8.275 -7.342 -5.519 1.00 0.00 C ATOM 436 CG HIS A 32 -9.162 -7.943 -6.576 1.00 0.00 C ATOM 437 ND1 HIS A 32 -8.748 -8.201 -7.861 1.00 0.00 N ATOM 438 CD2 HIS A 32 -10.346 -8.591 -6.426 1.00 0.00 C ATOM 439 CE1 HIS A 32 -9.682 -8.910 -8.478 1.00 0.00 C ATOM 440 NE2 HIS A 32 -10.639 -9.195 -7.620 1.00 0.00 N ATOM 0 H HIS A 32 -7.465 -4.984 -6.380 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.855 -5.969 -5.062 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -7.260 -7.256 -5.907 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -8.232 -8.013 -4.661 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -7.866 -7.896 -8.272 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -10.947 -8.624 -5.529 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -9.662 -9.206 -9.516 1.00 0.00 H new ATOM 448 N LYS A 33 -8.787 -6.408 -2.687 1.00 0.00 N ATOM 449 CA LYS A 33 -8.259 -6.436 -1.332 1.00 0.00 C ATOM 450 C LYS A 33 -6.848 -7.014 -1.319 1.00 0.00 C ATOM 451 O LYS A 33 -6.111 -6.864 -0.348 1.00 0.00 O ATOM 452 CB LYS A 33 -9.143 -7.260 -0.392 1.00 0.00 C ATOM 453 CG LYS A 33 -9.813 -6.436 0.708 1.00 0.00 C ATOM 454 CD LYS A 33 -8.976 -6.332 1.970 1.00 0.00 C ATOM 455 CE LYS A 33 -9.745 -6.153 3.211 1.00 0.00 C ATOM 456 NZ LYS A 33 -10.419 -7.412 3.619 1.00 0.00 N ATOM 0 H LYS A 33 -9.613 -6.991 -2.825 1.00 0.00 H new ATOM 0 HA LYS A 33 -8.242 -5.405 -0.977 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -9.914 -7.760 -0.979 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -8.538 -8.040 0.069 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -10.015 -5.434 0.330 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -10.776 -6.884 0.954 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -8.370 -7.234 2.062 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -8.287 -5.495 1.863 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -9.080 -5.820 4.008 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -10.490 -5.370 3.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -10.824 -7.296 4.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -11.178 -7.634 2.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -9.727 -8.188 3.630 1.00 0.00 H new ATOM 470 N SER A 34 -6.494 -7.677 -2.415 1.00 0.00 N ATOM 471 CA SER A 34 -5.242 -8.416 -2.492 1.00 0.00 C ATOM 472 C SER A 34 -4.445 -7.987 -3.721 1.00 0.00 C ATOM 473 O SER A 34 -3.472 -8.636 -4.098 1.00 0.00 O ATOM 474 CB SER A 34 -5.480 -9.921 -2.489 1.00 0.00 C ATOM 475 OG SER A 34 -4.307 -10.632 -2.139 1.00 0.00 O ATOM 0 H SER A 34 -7.059 -7.717 -3.263 1.00 0.00 H new ATOM 0 HA SER A 34 -4.657 -8.180 -1.603 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.277 -10.163 -1.785 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.818 -10.239 -3.475 1.00 0.00 H new ATOM 0 HG SER A 34 -3.542 -10.262 -2.627 1.00 0.00 H new ATOM 481 N CYS A 35 -4.739 -6.777 -4.187 1.00 0.00 N ATOM 482 CA CYS A 35 -4.005 -6.175 -5.289 1.00 0.00 C ATOM 483 C CYS A 35 -3.366 -4.860 -4.851 1.00 0.00 C ATOM 484 O CYS A 35 -2.376 -4.417 -5.432 1.00 0.00 O ATOM 485 CB CYS A 35 -4.903 -5.979 -6.510 1.00 0.00 C ATOM 486 SG CYS A 35 -5.056 -7.441 -7.564 1.00 0.00 S ATOM 0 H CYS A 35 -5.487 -6.192 -3.813 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.207 -6.858 -5.580 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -5.896 -5.684 -6.172 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.511 -5.155 -7.106 1.00 0.00 H new ATOM 0 HG CYS A 35 -5.994 -7.246 -8.443 1.00 0.00 H new ATOM 491 N PHE A 36 -3.788 -4.393 -3.677 1.00 0.00 N ATOM 492 CA PHE A 36 -3.271 -3.155 -3.114 1.00 0.00 C ATOM 493 C PHE A 36 -1.765 -3.268 -2.877 1.00 0.00 C ATOM 494 O PHE A 36 -1.313 -4.137 -2.131 1.00 0.00 O ATOM 495 CB PHE A 36 -3.958 -2.740 -1.789 1.00 0.00 C ATOM 496 CG PHE A 36 -4.456 -1.323 -1.823 1.00 0.00 C ATOM 497 CD1 PHE A 36 -3.634 -0.230 -2.096 1.00 0.00 C ATOM 498 CD2 PHE A 36 -5.830 -1.125 -1.662 1.00 0.00 C ATOM 499 CE1 PHE A 36 -4.154 1.069 -2.081 1.00 0.00 C ATOM 500 CE2 PHE A 36 -6.372 0.150 -1.678 1.00 0.00 C ATOM 501 CZ PHE A 36 -5.540 1.246 -1.924 1.00 0.00 C ATOM 0 H PHE A 36 -4.488 -4.857 -3.099 1.00 0.00 H new ATOM 0 HA PHE A 36 -3.491 -2.381 -3.849 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -4.793 -3.411 -1.590 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -3.253 -2.855 -0.966 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -2.589 -0.387 -2.320 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -6.478 -1.978 -1.523 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -3.501 1.922 -2.188 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -7.428 0.296 -1.502 1.00 0.00 H new ATOM 0 HZ PHE A 36 -5.965 2.236 -1.994 1.00 0.00 H new ATOM 511 N ARG A 37 -1.009 -2.554 -3.704 1.00 0.00 N ATOM 512 CA ARG A 37 0.432 -2.737 -3.791 1.00 0.00 C ATOM 513 C ARG A 37 1.158 -1.510 -3.243 1.00 0.00 C ATOM 514 O ARG A 37 1.315 -0.509 -3.941 1.00 0.00 O ATOM 515 CB ARG A 37 0.887 -3.005 -5.232 1.00 0.00 C ATOM 516 CG ARG A 37 0.866 -4.470 -5.641 1.00 0.00 C ATOM 517 CD ARG A 37 2.193 -5.119 -5.438 1.00 0.00 C ATOM 518 NE ARG A 37 3.227 -4.522 -6.271 1.00 0.00 N ATOM 519 CZ ARG A 37 4.494 -4.943 -6.277 1.00 0.00 C ATOM 520 NH1 ARG A 37 4.856 -6.067 -5.668 1.00 0.00 N ATOM 521 NH2 ARG A 37 5.408 -4.249 -6.957 1.00 0.00 N ATOM 0 H ARG A 37 -1.377 -1.837 -4.329 1.00 0.00 H new ATOM 0 HA ARG A 37 0.685 -3.610 -3.189 1.00 0.00 H new ATOM 0 HB2 ARG A 37 0.247 -2.442 -5.912 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.900 -2.621 -5.357 1.00 0.00 H new ATOM 0 HG2 ARG A 37 0.110 -4.999 -5.061 1.00 0.00 H new ATOM 0 HG3 ARG A 37 0.578 -4.551 -6.689 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.480 -5.037 -4.390 1.00 0.00 H new ATOM 0 HD3 ARG A 37 2.115 -6.182 -5.664 1.00 0.00 H new ATOM 0 HE ARG A 37 2.971 -3.744 -6.880 1.00 0.00 H new ATOM 0 HH11 ARG A 37 4.159 -6.630 -5.181 1.00 0.00 H new ATOM 0 HH12 ARG A 37 5.831 -6.366 -5.688 1.00 0.00 H new ATOM 0 HH21 ARG A 37 5.136 -3.407 -7.464 1.00 0.00 H new ATOM 0 HH22 ARG A 37 6.379 -4.560 -6.969 1.00 0.00 H new ATOM 535 N CYS A 38 1.676 -1.645 -2.028 1.00 0.00 N ATOM 536 CA CYS A 38 2.679 -0.706 -1.518 1.00 0.00 C ATOM 537 C CYS A 38 3.940 -0.788 -2.385 1.00 0.00 C ATOM 538 O CYS A 38 4.795 -1.648 -2.130 1.00 0.00 O ATOM 539 CB CYS A 38 2.975 -0.990 -0.052 1.00 0.00 C ATOM 540 SG CYS A 38 3.985 0.255 0.786 1.00 0.00 S ATOM 0 H CYS A 38 1.423 -2.389 -1.378 1.00 0.00 H new ATOM 0 HA CYS A 38 2.294 0.312 -1.575 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.029 -1.086 0.481 1.00 0.00 H new ATOM 0 HB3 CYS A 38 3.480 -1.953 0.020 1.00 0.00 H new ATOM 0 HG CYS A 38 3.784 0.186 2.068 1.00 0.00 H new ATOM 545 N ALA A 39 4.235 0.336 -3.035 1.00 0.00 N ATOM 546 CA ALA A 39 5.510 0.532 -3.709 1.00 0.00 C ATOM 547 C ALA A 39 6.473 1.307 -2.814 1.00 0.00 C ATOM 548 O ALA A 39 7.361 2.006 -3.303 1.00 0.00 O ATOM 549 CB ALA A 39 5.299 1.249 -5.039 1.00 0.00 C ATOM 0 H ALA A 39 3.599 1.130 -3.107 1.00 0.00 H new ATOM 0 HA ALA A 39 5.953 -0.442 -3.914 1.00 0.00 H new ATOM 0 HB1 ALA A 39 6.260 1.390 -5.533 1.00 0.00 H new ATOM 0 HB2 ALA A 39 4.648 0.650 -5.676 1.00 0.00 H new ATOM 0 HB3 ALA A 39 4.838 2.220 -4.860 1.00 0.00 H new ATOM 555 N LYS A 40 6.479 0.927 -1.535 1.00 0.00 N ATOM 556 CA LYS A 40 7.307 1.602 -0.547 1.00 0.00 C ATOM 557 C LYS A 40 8.105 0.587 0.265 1.00 0.00 C ATOM 558 O LYS A 40 9.333 0.638 0.307 1.00 0.00 O ATOM 559 CB LYS A 40 6.476 2.462 0.406 1.00 0.00 C ATOM 560 CG LYS A 40 7.186 3.732 0.876 1.00 0.00 C ATOM 561 CD LYS A 40 7.739 3.619 2.285 1.00 0.00 C ATOM 562 CE LYS A 40 6.751 3.824 3.356 1.00 0.00 C ATOM 563 NZ LYS A 40 6.303 5.239 3.420 1.00 0.00 N ATOM 0 H LYS A 40 5.920 0.158 -1.165 1.00 0.00 H new ATOM 0 HA LYS A 40 7.986 2.255 -1.096 1.00 0.00 H new ATOM 0 HB2 LYS A 40 5.546 2.740 -0.089 1.00 0.00 H new ATOM 0 HB3 LYS A 40 6.207 1.865 1.277 1.00 0.00 H new ATOM 0 HG2 LYS A 40 8.001 3.960 0.189 1.00 0.00 H new ATOM 0 HG3 LYS A 40 6.488 4.568 0.832 1.00 0.00 H new ATOM 0 HD2 LYS A 40 8.186 2.632 2.406 1.00 0.00 H new ATOM 0 HD3 LYS A 40 8.540 4.348 2.405 1.00 0.00 H new ATOM 0 HE2 LYS A 40 5.891 3.176 3.188 1.00 0.00 H new ATOM 0 HE3 LYS A 40 7.185 3.535 4.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 6.421 5.597 4.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 6.873 5.814 2.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 5.301 5.298 3.149 1.00 0.00 H new ATOM 577 N CYS A 41 7.397 -0.393 0.825 1.00 0.00 N ATOM 578 CA CYS A 41 8.035 -1.629 1.274 1.00 0.00 C ATOM 579 C CYS A 41 8.004 -2.670 0.154 1.00 0.00 C ATOM 580 O CYS A 41 8.860 -3.553 0.097 1.00 0.00 O ATOM 581 CB CYS A 41 7.438 -2.142 2.570 1.00 0.00 C ATOM 582 SG CYS A 41 5.672 -2.512 2.542 1.00 0.00 S ATOM 0 H CYS A 41 6.389 -0.356 0.978 1.00 0.00 H new ATOM 0 HA CYS A 41 9.080 -1.416 1.501 1.00 0.00 H new ATOM 0 HB2 CYS A 41 7.973 -3.047 2.859 1.00 0.00 H new ATOM 0 HB3 CYS A 41 7.621 -1.401 3.348 1.00 0.00 H new ATOM 0 HG CYS A 41 5.038 -1.556 1.930 1.00 0.00 H new ATOM 587 N GLY A 42 7.225 -2.349 -0.879 1.00 0.00 N ATOM 588 CA GLY A 42 7.271 -3.069 -2.141 1.00 0.00 C ATOM 589 C GLY A 42 6.390 -4.314 -2.078 1.00 0.00 C ATOM 590 O GLY A 42 6.601 -5.272 -2.821 1.00 0.00 O ATOM 0 H GLY A 42 6.549 -1.585 -0.860 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.936 -2.419 -2.950 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.299 -3.354 -2.367 1.00 0.00 H new ATOM 594 N LYS A 43 5.477 -4.324 -1.112 1.00 0.00 N ATOM 595 CA LYS A 43 4.793 -5.552 -0.720 1.00 0.00 C ATOM 596 C LYS A 43 3.327 -5.503 -1.141 1.00 0.00 C ATOM 597 O LYS A 43 2.698 -4.447 -1.131 1.00 0.00 O ATOM 598 CB LYS A 43 4.872 -5.786 0.790 1.00 0.00 C ATOM 599 CG LYS A 43 5.456 -7.146 1.175 1.00 0.00 C ATOM 600 CD LYS A 43 6.787 -7.038 1.898 1.00 0.00 C ATOM 601 CE LYS A 43 6.757 -7.437 3.314 1.00 0.00 C ATOM 602 NZ LYS A 43 5.854 -6.564 4.105 1.00 0.00 N ATOM 0 H LYS A 43 5.194 -3.497 -0.587 1.00 0.00 H new ATOM 0 HA LYS A 43 5.296 -6.376 -1.226 1.00 0.00 H new ATOM 0 HB2 LYS A 43 5.480 -5.000 1.239 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.872 -5.697 1.215 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.745 -7.673 1.811 1.00 0.00 H new ATOM 0 HG3 LYS A 43 5.586 -7.747 0.275 1.00 0.00 H new ATOM 0 HD2 LYS A 43 7.518 -7.656 1.377 1.00 0.00 H new ATOM 0 HD3 LYS A 43 7.137 -6.008 1.833 1.00 0.00 H new ATOM 0 HE2 LYS A 43 6.427 -8.473 3.395 1.00 0.00 H new ATOM 0 HE3 LYS A 43 7.764 -7.391 3.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 5.907 -6.828 5.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 6.144 -5.572 3.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 4.877 -6.679 3.768 1.00 0.00 H new ATOM 616 N SER A 44 2.771 -6.677 -1.432 1.00 0.00 N ATOM 617 CA SER A 44 1.320 -6.853 -1.438 1.00 0.00 C ATOM 618 C SER A 44 0.780 -6.738 -0.012 1.00 0.00 C ATOM 619 O SER A 44 1.486 -7.054 0.948 1.00 0.00 O ATOM 620 CB SER A 44 0.921 -8.174 -2.075 1.00 0.00 C ATOM 621 OG SER A 44 -0.362 -8.100 -2.672 1.00 0.00 O ATOM 0 H SER A 44 3.300 -7.517 -1.666 1.00 0.00 H new ATOM 0 HA SER A 44 0.878 -6.063 -2.045 1.00 0.00 H new ATOM 0 HB2 SER A 44 1.658 -8.452 -2.829 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.926 -8.959 -1.319 1.00 0.00 H new ATOM 0 HG SER A 44 -0.586 -8.965 -3.073 1.00 0.00 H new ATOM 627 N LEU A 45 -0.356 -6.058 0.124 1.00 0.00 N ATOM 628 CA LEU A 45 -0.777 -5.487 1.387 1.00 0.00 C ATOM 629 C LEU A 45 -1.874 -6.349 2.035 1.00 0.00 C ATOM 630 O LEU A 45 -1.883 -7.566 1.865 1.00 0.00 O ATOM 631 CB LEU A 45 -1.239 -4.044 1.143 1.00 0.00 C ATOM 632 CG LEU A 45 -0.506 -2.906 1.808 1.00 0.00 C ATOM 633 CD1 LEU A 45 -1.368 -1.640 1.771 1.00 0.00 C ATOM 634 CD2 LEU A 45 -0.157 -3.242 3.250 1.00 0.00 C ATOM 0 H LEU A 45 -1.007 -5.891 -0.644 1.00 0.00 H new ATOM 0 HA LEU A 45 0.056 -5.471 2.089 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -1.207 -3.869 0.068 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -2.284 -3.980 1.446 1.00 0.00 H new ATOM 0 HG LEU A 45 0.422 -2.737 1.261 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.833 -0.821 2.253 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.581 -1.375 0.735 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.304 -1.822 2.298 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.371 -2.402 3.702 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.072 -3.439 3.809 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.480 -4.126 3.274 1.00 0.00 H new ATOM 646 N GLU A 46 -2.530 -5.739 3.020 1.00 0.00 N ATOM 647 CA GLU A 46 -3.419 -6.468 3.914 1.00 0.00 C ATOM 648 C GLU A 46 -4.609 -5.588 4.302 1.00 0.00 C ATOM 649 O GLU A 46 -4.995 -4.695 3.550 1.00 0.00 O ATOM 650 CB GLU A 46 -2.615 -6.892 5.135 1.00 0.00 C ATOM 651 CG GLU A 46 -1.223 -7.396 4.860 1.00 0.00 C ATOM 652 CD GLU A 46 -0.309 -7.603 6.036 1.00 0.00 C ATOM 653 OE1 GLU A 46 -0.559 -8.666 6.643 1.00 0.00 O ATOM 654 OE2 GLU A 46 0.612 -6.860 6.322 1.00 0.00 O ATOM 0 H GLU A 46 -2.461 -4.741 3.217 1.00 0.00 H new ATOM 0 HA GLU A 46 -3.820 -7.354 3.423 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -2.546 -6.042 5.814 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -3.167 -7.673 5.657 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -1.309 -8.345 4.331 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -0.741 -6.694 4.180 1.00 0.00 H new ATOM 661 N SER A 47 -5.317 -6.027 5.337 1.00 0.00 N ATOM 662 CA SER A 47 -6.594 -5.435 5.709 1.00 0.00 C ATOM 663 C SER A 47 -6.375 -4.105 6.427 1.00 0.00 C ATOM 664 O SER A 47 -7.245 -3.237 6.422 1.00 0.00 O ATOM 665 CB SER A 47 -7.428 -6.387 6.556 1.00 0.00 C ATOM 666 OG SER A 47 -6.884 -6.538 7.854 1.00 0.00 O ATOM 0 H SER A 47 -5.023 -6.798 5.937 1.00 0.00 H new ATOM 0 HA SER A 47 -7.155 -5.244 4.794 1.00 0.00 H new ATOM 0 HB2 SER A 47 -8.449 -6.011 6.629 1.00 0.00 H new ATOM 0 HB3 SER A 47 -7.481 -7.360 6.067 1.00 0.00 H new ATOM 0 HG SER A 47 -7.443 -7.153 8.373 1.00 0.00 H new ATOM 672 N THR A 48 -5.150 -3.913 6.904 1.00 0.00 N ATOM 673 CA THR A 48 -4.719 -2.624 7.427 1.00 0.00 C ATOM 674 C THR A 48 -4.794 -1.557 6.338 1.00 0.00 C ATOM 675 O THR A 48 -4.661 -1.857 5.152 1.00 0.00 O ATOM 676 CB THR A 48 -3.257 -2.700 8.034 1.00 0.00 C ATOM 677 OG1 THR A 48 -2.402 -3.210 6.961 1.00 0.00 O ATOM 678 CG2 THR A 48 -3.158 -3.547 9.301 1.00 0.00 C ATOM 0 H THR A 48 -4.435 -4.639 6.939 1.00 0.00 H new ATOM 0 HA THR A 48 -5.396 -2.349 8.236 1.00 0.00 H new ATOM 0 HB THR A 48 -2.941 -1.711 8.365 1.00 0.00 H new ATOM 0 HG1 THR A 48 -1.479 -3.276 7.282 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.128 -3.551 9.656 1.00 0.00 H new ATOM 0 HG22 THR A 48 -3.806 -3.127 10.071 1.00 0.00 H new ATOM 0 HG23 THR A 48 -3.470 -4.568 9.081 1.00 0.00 H new ATOM 686 N THR A 49 -5.170 -0.351 6.749 1.00 0.00 N ATOM 687 CA THR A 49 -5.478 0.722 5.815 1.00 0.00 C ATOM 688 C THR A 49 -4.245 1.085 4.995 1.00 0.00 C ATOM 689 O THR A 49 -3.255 0.357 4.983 1.00 0.00 O ATOM 690 CB THR A 49 -6.049 2.000 6.563 1.00 0.00 C ATOM 691 OG1 THR A 49 -5.511 1.944 7.922 1.00 0.00 O ATOM 692 CG2 THR A 49 -7.574 2.089 6.553 1.00 0.00 C ATOM 0 H THR A 49 -5.269 -0.092 7.731 1.00 0.00 H new ATOM 0 HA THR A 49 -6.254 0.362 5.139 1.00 0.00 H new ATOM 0 HB THR A 49 -5.737 2.905 6.043 1.00 0.00 H new ATOM 0 HG1 THR A 49 -6.143 1.473 8.505 1.00 0.00 H new ATOM 0 HG21 THR A 49 -7.889 2.988 7.083 1.00 0.00 H new ATOM 0 HG22 THR A 49 -7.929 2.131 5.523 1.00 0.00 H new ATOM 0 HG23 THR A 49 -7.993 1.212 7.046 1.00 0.00 H new ATOM 700 N LEU A 50 -4.308 2.248 4.355 1.00 0.00 N ATOM 701 CA LEU A 50 -3.268 2.666 3.423 1.00 0.00 C ATOM 702 C LEU A 50 -3.248 4.187 3.298 1.00 0.00 C ATOM 703 O LEU A 50 -3.806 4.895 4.135 1.00 0.00 O ATOM 704 CB LEU A 50 -3.507 1.938 2.092 1.00 0.00 C ATOM 705 CG LEU A 50 -4.950 1.788 1.639 1.00 0.00 C ATOM 706 CD1 LEU A 50 -5.310 2.844 0.604 1.00 0.00 C ATOM 707 CD2 LEU A 50 -5.136 0.393 1.054 1.00 0.00 C ATOM 0 H LEU A 50 -5.069 2.918 4.465 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.276 2.393 3.781 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -2.960 2.468 1.312 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -3.070 0.942 2.167 1.00 0.00 H new ATOM 0 HG LEU A 50 -5.610 1.925 2.495 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -6.348 2.714 0.297 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -5.181 3.836 1.037 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -4.659 2.739 -0.264 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -6.168 0.271 0.725 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -4.466 0.263 0.204 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -4.907 -0.354 1.814 1.00 0.00 H new ATOM 719 N ALA A 51 -2.474 4.667 2.331 1.00 0.00 N ATOM 720 CA ALA A 51 -2.161 6.087 2.227 1.00 0.00 C ATOM 721 C ALA A 51 -1.834 6.453 0.783 1.00 0.00 C ATOM 722 O ALA A 51 -0.673 6.468 0.381 1.00 0.00 O ATOM 723 CB ALA A 51 -1.010 6.443 3.160 1.00 0.00 C ATOM 0 H ALA A 51 -2.050 4.090 1.605 1.00 0.00 H new ATOM 0 HA ALA A 51 -3.033 6.665 2.531 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -0.786 7.506 3.073 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -1.291 6.215 4.188 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -0.128 5.863 2.888 1.00 0.00 H new ATOM 729 N ASP A 52 -2.884 6.612 -0.016 1.00 0.00 N ATOM 730 CA ASP A 52 -2.739 7.066 -1.390 1.00 0.00 C ATOM 731 C ASP A 52 -2.406 8.556 -1.426 1.00 0.00 C ATOM 732 O ASP A 52 -2.849 9.318 -0.569 1.00 0.00 O ATOM 733 CB ASP A 52 -3.945 6.677 -2.243 1.00 0.00 C ATOM 734 CG ASP A 52 -5.247 7.278 -1.750 1.00 0.00 C ATOM 735 OD1 ASP A 52 -5.893 6.598 -0.923 1.00 0.00 O ATOM 736 OD2 ASP A 52 -5.645 8.370 -2.180 1.00 0.00 O ATOM 0 H ASP A 52 -3.847 6.432 0.268 1.00 0.00 H new ATOM 0 HA ASP A 52 -1.894 6.551 -1.847 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -3.772 6.995 -3.271 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -4.036 5.591 -2.257 1.00 0.00 H new ATOM 741 N LYS A 53 -1.785 8.973 -2.524 1.00 0.00 N ATOM 742 CA LYS A 53 -1.611 10.387 -2.824 1.00 0.00 C ATOM 743 C LYS A 53 -0.859 10.564 -4.139 1.00 0.00 C ATOM 744 O LYS A 53 0.016 9.770 -4.478 1.00 0.00 O ATOM 745 CB LYS A 53 -0.851 11.114 -1.713 1.00 0.00 C ATOM 746 CG LYS A 53 -0.733 12.624 -1.929 1.00 0.00 C ATOM 747 CD LYS A 53 0.685 13.140 -1.762 1.00 0.00 C ATOM 748 CE LYS A 53 0.789 14.582 -1.486 1.00 0.00 C ATOM 749 NZ LYS A 53 1.406 15.310 -2.623 1.00 0.00 N ATOM 0 H LYS A 53 -1.391 8.345 -3.225 1.00 0.00 H new ATOM 0 HA LYS A 53 -2.607 10.822 -2.904 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -1.353 10.931 -0.763 1.00 0.00 H new ATOM 0 HB3 LYS A 53 0.149 10.689 -1.632 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -1.088 12.871 -2.930 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -1.386 13.138 -1.224 1.00 0.00 H new ATOM 0 HD2 LYS A 53 1.162 12.593 -0.948 1.00 0.00 H new ATOM 0 HD3 LYS A 53 1.247 12.917 -2.669 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -0.203 14.988 -1.288 1.00 0.00 H new ATOM 0 HE3 LYS A 53 1.384 14.739 -0.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 1.464 16.323 -2.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 2.362 14.938 -2.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 0.825 15.179 -3.475 1.00 0.00 H new ATOM 763 N ASP A 54 -1.345 11.502 -4.947 1.00 0.00 N ATOM 764 CA ASP A 54 -0.691 11.842 -6.203 1.00 0.00 C ATOM 765 C ASP A 54 -0.661 10.631 -7.131 1.00 0.00 C ATOM 766 O ASP A 54 0.029 10.635 -8.148 1.00 0.00 O ATOM 767 CB ASP A 54 0.675 12.485 -5.971 1.00 0.00 C ATOM 768 CG ASP A 54 1.298 13.041 -7.237 1.00 0.00 C ATOM 769 OD1 ASP A 54 0.646 13.767 -8.001 1.00 0.00 O ATOM 770 OD2 ASP A 54 2.487 12.720 -7.455 1.00 0.00 O ATOM 0 H ASP A 54 -2.190 12.039 -4.753 1.00 0.00 H new ATOM 0 HA ASP A 54 -1.277 12.606 -6.715 1.00 0.00 H new ATOM 0 HB2 ASP A 54 0.572 13.289 -5.242 1.00 0.00 H new ATOM 0 HB3 ASP A 54 1.348 11.746 -5.537 1.00 0.00 H new ATOM 775 N GLY A 55 -1.544 9.679 -6.850 1.00 0.00 N ATOM 776 CA GLY A 55 -1.765 8.544 -7.733 1.00 0.00 C ATOM 777 C GLY A 55 -0.767 7.430 -7.431 1.00 0.00 C ATOM 778 O GLY A 55 -0.640 6.475 -8.196 1.00 0.00 O ATOM 0 H GLY A 55 -2.122 9.673 -6.010 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -2.782 8.172 -7.610 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -1.664 8.859 -8.772 1.00 0.00 H new ATOM 782 N GLU A 56 -0.164 7.507 -6.249 1.00 0.00 N ATOM 783 CA GLU A 56 0.584 6.383 -5.694 1.00 0.00 C ATOM 784 C GLU A 56 0.226 6.200 -4.216 1.00 0.00 C ATOM 785 O GLU A 56 -0.707 6.830 -3.720 1.00 0.00 O ATOM 786 CB GLU A 56 2.067 6.668 -5.881 1.00 0.00 C ATOM 787 CG GLU A 56 2.493 7.056 -7.272 1.00 0.00 C ATOM 788 CD GLU A 56 2.819 5.949 -8.235 1.00 0.00 C ATOM 789 OE1 GLU A 56 1.795 5.336 -8.607 1.00 0.00 O ATOM 790 OE2 GLU A 56 3.953 5.582 -8.489 1.00 0.00 O ATOM 0 H GLU A 56 -0.178 8.337 -5.656 1.00 0.00 H new ATOM 0 HA GLU A 56 0.331 5.455 -6.206 1.00 0.00 H new ATOM 0 HB2 GLU A 56 2.352 7.468 -5.198 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.628 5.781 -5.584 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.698 7.659 -7.711 1.00 0.00 H new ATOM 0 HG3 GLU A 56 3.370 7.697 -7.188 1.00 0.00 H new ATOM 797 N ILE A 57 0.818 5.176 -3.611 1.00 0.00 N ATOM 798 CA ILE A 57 0.288 4.602 -2.375 1.00 0.00 C ATOM 799 C ILE A 57 1.402 3.938 -1.577 1.00 0.00 C ATOM 800 O ILE A 57 2.233 3.215 -2.126 1.00 0.00 O ATOM 801 CB ILE A 57 -0.887 3.607 -2.708 1.00 0.00 C ATOM 802 CG1 ILE A 57 -0.324 2.377 -3.465 1.00 0.00 C ATOM 803 CG2 ILE A 57 -2.035 4.288 -3.488 1.00 0.00 C ATOM 804 CD1 ILE A 57 -1.315 1.196 -3.596 1.00 0.00 C ATOM 0 H ILE A 57 1.666 4.725 -3.955 1.00 0.00 H new ATOM 0 HA ILE A 57 -0.121 5.395 -1.749 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.327 3.272 -1.769 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.017 2.690 -4.463 1.00 0.00 H new ATOM 0 HG13 ILE A 57 0.571 2.028 -2.951 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -2.819 3.559 -3.692 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.445 5.104 -2.893 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.652 4.682 -4.429 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -0.838 0.380 -4.139 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -1.604 0.852 -2.603 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -2.202 1.524 -4.139 1.00 0.00 H new ATOM 816 N TYR A 58 1.413 4.191 -0.270 1.00 0.00 N ATOM 817 CA TYR A 58 2.142 3.320 0.659 1.00 0.00 C ATOM 818 C TYR A 58 1.233 2.931 1.822 1.00 0.00 C ATOM 819 O TYR A 58 0.054 3.291 1.839 1.00 0.00 O ATOM 820 CB TYR A 58 3.429 3.995 1.155 1.00 0.00 C ATOM 821 CG TYR A 58 3.217 5.340 1.819 1.00 0.00 C ATOM 822 CD1 TYR A 58 2.868 6.452 1.052 1.00 0.00 C ATOM 823 CD2 TYR A 58 3.158 5.458 3.210 1.00 0.00 C ATOM 824 CE1 TYR A 58 2.556 7.672 1.644 1.00 0.00 C ATOM 825 CE2 TYR A 58 2.846 6.673 3.820 1.00 0.00 C ATOM 826 CZ TYR A 58 2.565 7.784 3.027 1.00 0.00 C ATOM 827 OH TYR A 58 2.326 9.014 3.572 1.00 0.00 O ATOM 0 H TYR A 58 0.935 4.978 0.168 1.00 0.00 H new ATOM 0 HA TYR A 58 2.438 2.413 0.132 1.00 0.00 H new ATOM 0 HB2 TYR A 58 3.924 3.329 1.862 1.00 0.00 H new ATOM 0 HB3 TYR A 58 4.106 4.124 0.310 1.00 0.00 H new ATOM 0 HD1 TYR A 58 2.839 6.364 -0.024 1.00 0.00 H new ATOM 0 HD2 TYR A 58 3.358 4.592 3.824 1.00 0.00 H new ATOM 0 HE1 TYR A 58 2.308 8.526 1.031 1.00 0.00 H new ATOM 0 HE2 TYR A 58 2.822 6.752 4.897 1.00 0.00 H new ATOM 0 HH TYR A 58 2.360 8.951 4.549 1.00 0.00 H new ATOM 837 N CYS A 59 1.730 2.060 2.707 1.00 0.00 N ATOM 838 CA CYS A 59 0.841 1.140 3.427 1.00 0.00 C ATOM 839 C CYS A 59 0.739 1.489 4.895 1.00 0.00 C ATOM 840 O CYS A 59 1.528 2.286 5.426 1.00 0.00 O ATOM 841 CB CYS A 59 1.125 -0.306 3.111 1.00 0.00 C ATOM 842 SG CYS A 59 2.507 -1.142 3.867 1.00 0.00 S ATOM 0 H CYS A 59 2.719 1.972 2.939 1.00 0.00 H new ATOM 0 HA CYS A 59 -0.172 1.282 3.050 1.00 0.00 H new ATOM 0 HB2 CYS A 59 0.229 -0.873 3.363 1.00 0.00 H new ATOM 0 HB3 CYS A 59 1.255 -0.380 2.031 1.00 0.00 H new ATOM 0 HG CYS A 59 3.515 -0.326 3.950 1.00 0.00 H new ATOM 847 N LYS A 60 -0.445 1.218 5.470 1.00 0.00 N ATOM 848 CA LYS A 60 -0.588 1.263 6.925 1.00 0.00 C ATOM 849 C LYS A 60 0.145 0.075 7.557 1.00 0.00 C ATOM 850 O LYS A 60 0.627 0.182 8.689 1.00 0.00 O ATOM 851 CB LYS A 60 -2.051 1.229 7.355 1.00 0.00 C ATOM 852 CG LYS A 60 -2.306 1.820 8.744 1.00 0.00 C ATOM 853 CD LYS A 60 -2.975 3.181 8.697 1.00 0.00 C ATOM 854 CE LYS A 60 -2.052 4.322 8.595 1.00 0.00 C ATOM 855 NZ LYS A 60 -2.434 5.231 7.485 1.00 0.00 N ATOM 0 H LYS A 60 -1.294 0.972 4.960 1.00 0.00 H new ATOM 0 HA LYS A 60 -0.153 2.203 7.266 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -2.647 1.776 6.624 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -2.399 0.196 7.341 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -2.931 1.134 9.315 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -1.358 1.906 9.276 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -3.656 3.206 7.846 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -3.582 3.302 9.594 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -2.049 4.874 9.535 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -1.037 3.958 8.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -1.764 6.025 7.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -2.413 4.709 6.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -3.393 5.597 7.651 1.00 0.00 H new ATOM 869 N GLY A 61 0.569 -0.840 6.688 1.00 0.00 N ATOM 870 CA GLY A 61 1.586 -1.827 7.007 1.00 0.00 C ATOM 871 C GLY A 61 2.937 -1.174 7.255 1.00 0.00 C ATOM 872 O GLY A 61 3.844 -1.786 7.823 1.00 0.00 O ATOM 0 H GLY A 61 0.210 -0.914 5.736 1.00 0.00 H new ATOM 0 HA2 GLY A 61 1.285 -2.389 7.891 1.00 0.00 H new ATOM 0 HA3 GLY A 61 1.671 -2.542 6.188 1.00 0.00 H new ATOM 876 N CYS A 62 2.995 0.144 7.044 1.00 0.00 N ATOM 877 CA CYS A 62 4.285 0.833 6.967 1.00 0.00 C ATOM 878 C CYS A 62 4.321 1.922 8.055 1.00 0.00 C ATOM 879 O CYS A 62 5.075 1.792 9.020 1.00 0.00 O ATOM 880 CB CYS A 62 4.496 1.451 5.591 1.00 0.00 C ATOM 881 SG CYS A 62 5.688 0.601 4.529 1.00 0.00 S ATOM 0 H CYS A 62 2.180 0.746 6.925 1.00 0.00 H new ATOM 0 HA CYS A 62 5.089 0.115 7.128 1.00 0.00 H new ATOM 0 HB2 CYS A 62 3.536 1.484 5.076 1.00 0.00 H new ATOM 0 HB3 CYS A 62 4.823 2.482 5.722 1.00 0.00 H new ATOM 0 HG CYS A 62 5.479 0.933 3.290 1.00 0.00 H new ATOM 886 N TYR A 63 3.231 2.688 8.089 1.00 0.00 N ATOM 887 CA TYR A 63 2.922 3.550 9.218 1.00 0.00 C ATOM 888 C TYR A 63 2.770 2.724 10.495 1.00 0.00 C ATOM 889 O TYR A 63 2.975 3.234 11.596 1.00 0.00 O ATOM 890 CB TYR A 63 1.650 4.383 8.952 1.00 0.00 C ATOM 891 CG TYR A 63 1.572 5.668 9.743 1.00 0.00 C ATOM 892 CD1 TYR A 63 2.682 6.503 9.889 1.00 0.00 C ATOM 893 CD2 TYR A 63 0.395 6.020 10.405 1.00 0.00 C ATOM 894 CE1 TYR A 63 2.607 7.685 10.623 1.00 0.00 C ATOM 895 CE2 TYR A 63 0.300 7.200 11.134 1.00 0.00 C ATOM 896 CZ TYR A 63 1.400 8.041 11.223 1.00 0.00 C ATOM 897 OH TYR A 63 1.256 9.217 11.907 1.00 0.00 O ATOM 0 H TYR A 63 2.544 2.725 7.336 1.00 0.00 H new ATOM 0 HA TYR A 63 3.752 4.244 9.351 1.00 0.00 H new ATOM 0 HB2 TYR A 63 1.601 4.621 7.889 1.00 0.00 H new ATOM 0 HB3 TYR A 63 0.776 3.774 9.183 1.00 0.00 H new ATOM 0 HD1 TYR A 63 3.617 6.227 9.424 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -0.460 5.362 10.350 1.00 0.00 H new ATOM 0 HE1 TYR A 63 3.475 8.319 10.726 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -0.624 7.460 11.628 1.00 0.00 H new ATOM 0 HH TYR A 63 0.341 9.285 12.251 1.00 0.00 H new ATOM 907 N ALA A 64 2.728 1.407 10.301 1.00 0.00 N ATOM 908 CA ALA A 64 2.703 0.467 11.413 1.00 0.00 C ATOM 909 C ALA A 64 4.082 -0.148 11.623 1.00 0.00 C ATOM 910 O ALA A 64 4.655 -0.054 12.708 1.00 0.00 O ATOM 911 CB ALA A 64 1.652 -0.612 11.171 1.00 0.00 C ATOM 0 H ALA A 64 2.711 0.969 9.380 1.00 0.00 H new ATOM 0 HA ALA A 64 2.433 1.006 12.321 1.00 0.00 H new ATOM 0 HB1 ALA A 64 1.645 -1.307 12.010 1.00 0.00 H new ATOM 0 HB2 ALA A 64 0.670 -0.149 11.075 1.00 0.00 H new ATOM 0 HB3 ALA A 64 1.889 -1.152 10.254 1.00 0.00 H new ATOM 917 N LYS A 65 4.700 -0.552 10.512 1.00 0.00 N ATOM 918 CA LYS A 65 5.951 -1.298 10.577 1.00 0.00 C ATOM 919 C LYS A 65 7.143 -0.349 10.493 1.00 0.00 C ATOM 920 O LYS A 65 8.282 -0.786 10.326 1.00 0.00 O ATOM 921 CB LYS A 65 6.056 -2.329 9.452 1.00 0.00 C ATOM 922 CG LYS A 65 7.161 -3.365 9.661 1.00 0.00 C ATOM 923 CD LYS A 65 6.642 -4.695 10.176 1.00 0.00 C ATOM 924 CE LYS A 65 6.504 -4.782 11.638 1.00 0.00 C ATOM 925 NZ LYS A 65 5.431 -5.731 12.028 1.00 0.00 N ATOM 0 H LYS A 65 4.357 -0.376 9.568 1.00 0.00 H new ATOM 0 HA LYS A 65 5.960 -1.823 11.532 1.00 0.00 H new ATOM 0 HB2 LYS A 65 5.101 -2.845 9.356 1.00 0.00 H new ATOM 0 HB3 LYS A 65 6.233 -1.808 8.511 1.00 0.00 H new ATOM 0 HG2 LYS A 65 7.682 -3.526 8.718 1.00 0.00 H new ATOM 0 HG3 LYS A 65 7.892 -2.970 10.366 1.00 0.00 H new ATOM 0 HD2 LYS A 65 5.670 -4.890 9.722 1.00 0.00 H new ATOM 0 HD3 LYS A 65 7.314 -5.485 9.841 1.00 0.00 H new ATOM 0 HE2 LYS A 65 7.450 -5.101 12.075 1.00 0.00 H new ATOM 0 HE3 LYS A 65 6.283 -3.795 12.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 5.361 -5.768 13.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 4.524 -5.412 11.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 5.655 -6.678 11.662 1.00 0.00 H new ATOM 939 N ASN A 66 6.887 0.918 10.799 1.00 0.00 N ATOM 940 CA ASN A 66 7.948 1.880 11.068 1.00 0.00 C ATOM 941 C ASN A 66 8.061 2.138 12.568 1.00 0.00 C ATOM 942 O ASN A 66 9.154 2.371 13.083 1.00 0.00 O ATOM 943 CB ASN A 66 7.789 3.142 10.227 1.00 0.00 C ATOM 944 CG ASN A 66 7.784 2.873 8.733 1.00 0.00 C ATOM 945 OD1 ASN A 66 8.546 1.862 8.314 1.00 0.00 O flip ATOM 946 ND2 ASN A 66 7.056 3.528 7.973 1.00 0.00 N flip ATOM 0 H ASN A 66 5.946 1.305 10.867 1.00 0.00 H new ATOM 0 HA ASN A 66 8.903 1.456 10.757 1.00 0.00 H new ATOM 0 HB2 ASN A 66 6.859 3.639 10.503 1.00 0.00 H new ATOM 0 HB3 ASN A 66 8.600 3.831 10.462 1.00 0.00 H new ATOM 0 HD21 ASN A 66 6.491 4.293 8.342 1.00 0.00 H new ATOM 0 HD22 ASN A 66 7.022 3.302 6.979 1.00 0.00 H new