USER MOD reduce.3.24.130724 H: found=0, std=0, add=417, rem=0, adj=20 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 150:sc= 0.0841 USER MOD Set 1.2: A 41 CYS SG : rot -51:sc= 0.512 USER MOD Set 1.3: A 59 CYS SG : rot -42:sc= -3.26! USER MOD Set 1.4: A 62 CYS SG : rot 180:sc= 0.438 USER MOD Set 2.1: A 11 CYS SG : rot 149:sc= 0.123 USER MOD Set 2.2: A 14 CYS SG : rot -53:sc= 0.562 USER MOD Set 2.3: A 32 HIS : no HE2:sc= -7.61! C(o=-7.3!,f=-14!) USER MOD Set 2.4: A 35 CYS SG : rot 160:sc= -0.397 USER MOD Single : A 16 GLN : amide:sc= -0.162 K(o=-0.16,f=-0.8) 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+ -118:sc= -1.55 (180deg=-2.59!) 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 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= -3.31! 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+ 162:sc= -1.75 (180deg=-2.88!) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.131) USER MOD Single : A 66 ASN : amide:sc= -0.445 K(o=-0.44,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 122 N GLY A 10 -14.444 -3.297 -9.798 1.00 0.00 N ATOM 123 CA GLY A 10 -13.584 -3.976 -10.762 1.00 0.00 C ATOM 124 C GLY A 10 -12.123 -3.609 -10.529 1.00 0.00 C ATOM 125 O GLY A 10 -11.804 -2.794 -9.664 1.00 0.00 O ATOM 0 HA2 GLY A 10 -13.712 -5.055 -10.675 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -13.877 -3.701 -11.775 1.00 0.00 H new ATOM 129 N CYS A 11 -11.237 -4.277 -11.265 1.00 0.00 N ATOM 130 CA CYS A 11 -9.815 -4.277 -10.933 1.00 0.00 C ATOM 131 C CYS A 11 -8.998 -3.893 -12.185 1.00 0.00 C ATOM 132 O CYS A 11 -8.620 -4.760 -12.993 1.00 0.00 O ATOM 133 CB CYS A 11 -9.380 -5.640 -10.404 1.00 0.00 C ATOM 134 SG CYS A 11 -7.806 -5.634 -9.514 1.00 0.00 S ATOM 0 H CYS A 11 -11.478 -4.823 -12.092 1.00 0.00 H new ATOM 0 HA CYS A 11 -9.634 -3.544 -10.147 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -10.156 -6.022 -9.741 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.306 -6.334 -11.242 1.00 0.00 H new ATOM 0 HG CYS A 11 -7.826 -6.549 -8.591 1.00 0.00 H new ATOM 139 N PRO A 12 -8.514 -2.636 -12.187 1.00 0.00 N ATOM 140 CA PRO A 12 -7.561 -2.143 -13.213 1.00 0.00 C ATOM 141 C PRO A 12 -6.240 -2.908 -13.239 1.00 0.00 C ATOM 142 O PRO A 12 -5.398 -2.681 -14.105 1.00 0.00 O ATOM 143 CB PRO A 12 -7.376 -0.652 -12.955 1.00 0.00 C ATOM 144 CG PRO A 12 -8.280 -0.242 -11.827 1.00 0.00 C ATOM 145 CD PRO A 12 -8.781 -1.541 -11.208 1.00 0.00 C ATOM 0 HA PRO A 12 -7.968 -2.314 -14.209 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.337 -0.438 -12.703 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.610 -0.081 -13.854 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.743 0.360 -11.094 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.110 0.364 -12.191 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.272 -1.738 -10.264 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.846 -1.475 -10.988 1.00 0.00 H new ATOM 153 N ARG A 13 -6.026 -3.712 -12.202 1.00 0.00 N ATOM 154 CA ARG A 13 -4.715 -4.295 -11.940 1.00 0.00 C ATOM 155 C ARG A 13 -4.535 -5.579 -12.743 1.00 0.00 C ATOM 156 O ARG A 13 -3.574 -5.721 -13.496 1.00 0.00 O ATOM 157 CB ARG A 13 -4.509 -4.580 -10.448 1.00 0.00 C ATOM 158 CG ARG A 13 -3.357 -3.816 -9.810 1.00 0.00 C ATOM 159 CD ARG A 13 -2.124 -4.649 -9.725 1.00 0.00 C ATOM 160 NE ARG A 13 -0.967 -3.976 -10.296 1.00 0.00 N ATOM 161 CZ ARG A 13 0.289 -4.384 -10.097 1.00 0.00 C ATOM 162 NH1 ARG A 13 0.582 -5.317 -9.197 1.00 0.00 N ATOM 163 NH2 ARG A 13 1.277 -3.800 -10.776 1.00 0.00 N ATOM 0 H ARG A 13 -6.745 -3.975 -11.528 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.965 -3.567 -12.250 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.428 -4.337 -9.915 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.337 -5.648 -10.316 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.150 -2.917 -10.391 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.646 -3.490 -8.811 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.923 -4.892 -8.682 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.288 -5.592 -10.246 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.123 -3.152 -10.877 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.161 -5.739 -8.639 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.550 -5.611 -9.064 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.069 -3.052 -11.437 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.241 -4.101 -10.634 1.00 0.00 H new ATOM 177 N CYS A 14 -5.349 -6.576 -12.401 1.00 0.00 N ATOM 178 CA CYS A 14 -5.282 -7.875 -13.054 1.00 0.00 C ATOM 179 C CYS A 14 -6.119 -7.875 -14.330 1.00 0.00 C ATOM 180 O CYS A 14 -5.960 -8.743 -15.187 1.00 0.00 O ATOM 181 CB CYS A 14 -5.687 -9.000 -12.108 1.00 0.00 C ATOM 182 SG CYS A 14 -7.315 -8.808 -11.347 1.00 0.00 S ATOM 0 H CYS A 14 -6.062 -6.506 -11.675 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.245 -8.061 -13.335 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.668 -9.941 -12.657 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.940 -9.077 -11.318 1.00 0.00 H new ATOM 0 HG CYS A 14 -7.389 -7.646 -10.768 1.00 0.00 H new ATOM 187 N GLY A 15 -7.145 -7.028 -14.331 1.00 0.00 N ATOM 188 CA GLY A 15 -8.051 -6.922 -15.464 1.00 0.00 C ATOM 189 C GLY A 15 -9.468 -7.309 -15.051 1.00 0.00 C ATOM 190 O GLY A 15 -10.439 -6.934 -15.707 1.00 0.00 O ATOM 0 H GLY A 15 -7.368 -6.404 -13.555 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.044 -5.902 -15.849 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.711 -7.570 -16.271 1.00 0.00 H new ATOM 194 N GLN A 16 -9.547 -8.225 -14.091 1.00 0.00 N ATOM 195 CA GLN A 16 -10.818 -8.788 -13.664 1.00 0.00 C ATOM 196 C GLN A 16 -11.716 -7.696 -13.086 1.00 0.00 C ATOM 197 O GLN A 16 -11.242 -6.786 -12.409 1.00 0.00 O ATOM 198 CB GLN A 16 -10.651 -9.941 -12.670 1.00 0.00 C ATOM 199 CG GLN A 16 -11.493 -11.157 -13.000 1.00 0.00 C ATOM 200 CD GLN A 16 -11.086 -11.827 -14.291 1.00 0.00 C ATOM 201 OE1 GLN A 16 -9.958 -11.704 -14.759 1.00 0.00 O ATOM 202 NE2 GLN A 16 -12.015 -12.607 -14.840 1.00 0.00 N ATOM 0 H GLN A 16 -8.737 -8.594 -13.592 1.00 0.00 H new ATOM 0 HA GLN A 16 -11.295 -9.209 -14.549 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -9.602 -10.234 -12.640 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -10.912 -9.589 -11.672 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -11.417 -11.876 -12.185 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -12.540 -10.860 -13.066 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -12.939 -12.677 -14.414 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -11.803 -13.135 -15.687 1.00 0.00 H new ATOM 211 N ALA A 17 -13.022 -7.902 -13.223 1.00 0.00 N ATOM 212 CA ALA A 17 -14.006 -7.122 -12.481 1.00 0.00 C ATOM 213 C ALA A 17 -14.780 -8.027 -11.523 1.00 0.00 C ATOM 214 O ALA A 17 -14.969 -9.212 -11.796 1.00 0.00 O ATOM 215 CB ALA A 17 -14.950 -6.409 -13.444 1.00 0.00 C ATOM 0 H ALA A 17 -13.424 -8.605 -13.843 1.00 0.00 H new ATOM 0 HA ALA A 17 -13.489 -6.365 -11.892 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -15.679 -5.831 -12.877 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -14.377 -5.741 -14.087 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -15.469 -7.146 -14.057 1.00 0.00 H new ATOM 221 N VAL A 18 -15.048 -7.502 -10.331 1.00 0.00 N ATOM 222 CA VAL A 18 -15.439 -8.328 -9.195 1.00 0.00 C ATOM 223 C VAL A 18 -16.950 -8.235 -8.978 1.00 0.00 C ATOM 224 O VAL A 18 -17.487 -7.136 -8.823 1.00 0.00 O ATOM 225 CB VAL A 18 -14.623 -7.973 -7.940 1.00 0.00 C ATOM 226 CG1 VAL A 18 -14.707 -9.053 -6.863 1.00 0.00 C ATOM 227 CG2 VAL A 18 -13.172 -7.654 -8.268 1.00 0.00 C ATOM 0 H VAL A 18 -15.001 -6.504 -10.127 1.00 0.00 H new ATOM 0 HA VAL A 18 -15.209 -9.371 -9.412 1.00 0.00 H new ATOM 0 HB VAL A 18 -15.080 -7.070 -7.535 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -14.114 -8.753 -5.999 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -15.746 -9.186 -6.561 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -14.321 -9.992 -7.259 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -12.637 -7.410 -7.350 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -12.707 -8.520 -8.740 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -13.131 -6.804 -8.949 1.00 0.00 H new ATOM 237 N TYR A 19 -17.539 -9.382 -8.652 1.00 0.00 N ATOM 238 CA TYR A 19 -18.951 -9.450 -8.308 1.00 0.00 C ATOM 239 C TYR A 19 -19.130 -10.011 -6.900 1.00 0.00 C ATOM 240 O TYR A 19 -19.876 -9.457 -6.094 1.00 0.00 O ATOM 241 CB TYR A 19 -19.733 -10.296 -9.336 1.00 0.00 C ATOM 242 CG TYR A 19 -19.014 -11.546 -9.788 1.00 0.00 C ATOM 243 CD1 TYR A 19 -18.948 -12.663 -8.956 1.00 0.00 C ATOM 244 CD2 TYR A 19 -18.399 -11.622 -11.040 1.00 0.00 C ATOM 245 CE1 TYR A 19 -18.263 -13.812 -9.338 1.00 0.00 C ATOM 246 CE2 TYR A 19 -17.716 -12.769 -11.442 1.00 0.00 C ATOM 247 CZ TYR A 19 -17.632 -13.854 -10.574 1.00 0.00 C ATOM 248 OH TYR A 19 -16.927 -14.981 -10.895 1.00 0.00 O ATOM 0 H TYR A 19 -17.055 -10.279 -8.620 1.00 0.00 H new ATOM 0 HA TYR A 19 -19.355 -8.438 -8.332 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -20.692 -10.579 -8.902 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -19.948 -9.679 -10.208 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -19.439 -12.636 -7.995 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -18.454 -10.776 -11.709 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -18.222 -14.666 -8.678 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -17.256 -12.815 -12.418 1.00 0.00 H new ATOM 0 HH TYR A 19 -16.536 -14.879 -11.788 1.00 0.00 H new ATOM 258 N ALA A 20 -18.308 -11.001 -6.574 1.00 0.00 N ATOM 259 CA ALA A 20 -18.180 -11.480 -5.204 1.00 0.00 C ATOM 260 C ALA A 20 -17.688 -10.359 -4.293 1.00 0.00 C ATOM 261 O ALA A 20 -17.922 -10.382 -3.085 1.00 0.00 O ATOM 262 CB ALA A 20 -17.241 -12.682 -5.149 1.00 0.00 C ATOM 0 H ALA A 20 -17.716 -11.490 -7.245 1.00 0.00 H new ATOM 0 HA ALA A 20 -19.160 -11.798 -4.849 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -17.155 -13.029 -4.119 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -17.640 -13.484 -5.770 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -16.257 -12.392 -5.518 1.00 0.00 H new ATOM 268 N ALA A 21 -17.249 -9.273 -4.926 1.00 0.00 N ATOM 269 CA ALA A 21 -16.751 -8.113 -4.200 1.00 0.00 C ATOM 270 C ALA A 21 -15.528 -8.493 -3.369 1.00 0.00 C ATOM 271 O ALA A 21 -15.651 -8.890 -2.213 1.00 0.00 O ATOM 272 CB ALA A 21 -17.849 -7.526 -3.320 1.00 0.00 C ATOM 0 H ALA A 21 -17.229 -9.175 -5.941 1.00 0.00 H new ATOM 0 HA ALA A 21 -16.450 -7.351 -4.919 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -17.461 -6.660 -2.784 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -18.690 -7.221 -3.943 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -18.182 -8.277 -2.604 1.00 0.00 H new ATOM 278 N GLU A 22 -14.353 -8.264 -3.945 1.00 0.00 N ATOM 279 CA GLU A 22 -13.109 -8.279 -3.176 1.00 0.00 C ATOM 280 C GLU A 22 -12.456 -6.897 -3.229 1.00 0.00 C ATOM 281 O GLU A 22 -11.234 -6.778 -3.268 1.00 0.00 O ATOM 282 CB GLU A 22 -12.209 -9.352 -3.770 1.00 0.00 C ATOM 283 CG GLU A 22 -11.309 -10.069 -2.797 1.00 0.00 C ATOM 284 CD GLU A 22 -11.730 -11.436 -2.336 1.00 0.00 C ATOM 285 OE1 GLU A 22 -12.534 -11.634 -1.442 1.00 0.00 O ATOM 286 OE2 GLU A 22 -11.289 -12.338 -3.081 1.00 0.00 O ATOM 0 H GLU A 22 -14.233 -8.066 -4.938 1.00 0.00 H new ATOM 0 HA GLU A 22 -13.294 -8.509 -2.127 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -12.837 -10.091 -4.267 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -11.588 -8.893 -4.539 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -10.323 -10.158 -3.254 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -11.196 -9.437 -1.916 1.00 0.00 H new ATOM 293 N LYS A 23 -13.292 -5.876 -3.397 1.00 0.00 N ATOM 294 CA LYS A 23 -12.833 -4.577 -3.879 1.00 0.00 C ATOM 295 C LYS A 23 -12.442 -3.682 -2.704 1.00 0.00 C ATOM 296 O LYS A 23 -13.272 -3.377 -1.847 1.00 0.00 O ATOM 297 CB LYS A 23 -13.907 -3.868 -4.706 1.00 0.00 C ATOM 298 CG LYS A 23 -15.203 -3.601 -3.942 1.00 0.00 C ATOM 299 CD LYS A 23 -15.300 -2.183 -3.408 1.00 0.00 C ATOM 300 CE LYS A 23 -16.589 -1.517 -3.655 1.00 0.00 C ATOM 301 NZ LYS A 23 -16.507 -0.579 -4.802 1.00 0.00 N ATOM 0 H LYS A 23 -14.293 -5.924 -3.206 1.00 0.00 H new ATOM 0 HA LYS A 23 -11.967 -4.758 -4.515 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -13.507 -2.920 -5.066 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -14.133 -4.473 -5.584 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -16.051 -3.794 -4.599 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -15.278 -4.302 -3.110 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -15.116 -2.201 -2.334 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -14.507 -1.586 -3.857 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -17.355 -2.267 -3.851 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -16.896 -0.974 -2.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -17.432 -0.127 -4.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -15.793 0.151 -4.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -16.238 -1.102 -5.660 1.00 0.00 H new ATOM 315 N VAL A 24 -11.250 -3.099 -2.797 1.00 0.00 N ATOM 316 CA VAL A 24 -10.917 -1.896 -2.036 1.00 0.00 C ATOM 317 C VAL A 24 -11.147 -0.658 -2.908 1.00 0.00 C ATOM 318 O VAL A 24 -11.294 -0.788 -4.128 1.00 0.00 O ATOM 319 CB VAL A 24 -9.483 -1.989 -1.485 1.00 0.00 C ATOM 320 CG1 VAL A 24 -9.355 -2.988 -0.341 1.00 0.00 C ATOM 321 CG2 VAL A 24 -8.477 -2.293 -2.585 1.00 0.00 C ATOM 0 H VAL A 24 -10.496 -3.440 -3.393 1.00 0.00 H new ATOM 0 HA VAL A 24 -11.573 -1.807 -1.170 1.00 0.00 H new ATOM 0 HB VAL A 24 -9.252 -1.005 -1.076 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -8.323 -3.012 0.008 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -10.008 -2.688 0.479 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -9.643 -3.980 -0.690 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -7.476 -2.351 -2.157 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -8.727 -3.245 -3.054 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -8.506 -1.501 -3.334 1.00 0.00 H new ATOM 331 N ILE A 25 -10.802 0.495 -2.342 1.00 0.00 N ATOM 332 CA ILE A 25 -10.701 1.733 -3.102 1.00 0.00 C ATOM 333 C ILE A 25 -9.559 2.594 -2.569 1.00 0.00 C ATOM 334 O ILE A 25 -9.299 2.620 -1.368 1.00 0.00 O ATOM 335 CB ILE A 25 -12.075 2.503 -3.074 1.00 0.00 C ATOM 336 CG1 ILE A 25 -12.435 2.847 -1.605 1.00 0.00 C ATOM 337 CG2 ILE A 25 -13.207 1.730 -3.785 1.00 0.00 C ATOM 338 CD1 ILE A 25 -12.984 1.654 -0.785 1.00 0.00 C ATOM 0 H ILE A 25 -10.586 0.596 -1.350 1.00 0.00 H new ATOM 0 HA ILE A 25 -10.475 1.496 -4.142 1.00 0.00 H new ATOM 0 HB ILE A 25 -11.963 3.428 -3.639 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -11.547 3.236 -1.107 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -13.177 3.646 -1.603 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -14.130 2.308 -3.734 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -12.937 1.568 -4.829 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -13.354 0.768 -3.295 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -13.210 1.983 0.229 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -13.892 1.277 -1.255 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -12.237 0.861 -0.752 1.00 0.00 H new ATOM 350 N GLY A 26 -9.001 3.410 -3.456 1.00 0.00 N ATOM 351 CA GLY A 26 -8.064 4.453 -3.063 1.00 0.00 C ATOM 352 C GLY A 26 -7.671 5.298 -4.270 1.00 0.00 C ATOM 353 O GLY A 26 -7.372 4.773 -5.340 1.00 0.00 O ATOM 0 H GLY A 26 -9.184 3.368 -4.459 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.515 5.086 -2.299 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.175 4.004 -2.621 1.00 0.00 H new ATOM 357 N ALA A 27 -7.616 6.608 -4.054 1.00 0.00 N ATOM 358 CA ALA A 27 -7.140 7.536 -5.069 1.00 0.00 C ATOM 359 C ALA A 27 -8.035 7.474 -6.305 1.00 0.00 C ATOM 360 O ALA A 27 -7.594 7.767 -7.415 1.00 0.00 O ATOM 361 CB ALA A 27 -5.690 7.229 -5.430 1.00 0.00 C ATOM 0 H ALA A 27 -7.897 7.051 -3.179 1.00 0.00 H new ATOM 0 HA ALA A 27 -7.183 8.549 -4.668 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -5.348 7.931 -6.190 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.066 7.324 -4.541 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -5.619 6.212 -5.817 1.00 0.00 H new ATOM 367 N GLY A 28 -9.198 6.854 -6.124 1.00 0.00 N ATOM 368 CA GLY A 28 -10.120 6.611 -7.222 1.00 0.00 C ATOM 369 C GLY A 28 -10.150 5.126 -7.577 1.00 0.00 C ATOM 370 O GLY A 28 -11.136 4.627 -8.116 1.00 0.00 O ATOM 0 H GLY A 28 -9.523 6.510 -5.220 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -11.120 6.945 -6.946 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.819 7.193 -8.093 1.00 0.00 H new ATOM 374 N LYS A 29 -9.000 4.480 -7.411 1.00 0.00 N ATOM 375 CA LYS A 29 -8.802 3.122 -7.894 1.00 0.00 C ATOM 376 C LYS A 29 -9.774 2.165 -7.207 1.00 0.00 C ATOM 377 O LYS A 29 -10.271 2.450 -6.118 1.00 0.00 O ATOM 378 CB LYS A 29 -7.373 2.633 -7.653 1.00 0.00 C ATOM 379 CG LYS A 29 -6.470 2.723 -8.883 1.00 0.00 C ATOM 380 CD LYS A 29 -5.071 2.192 -8.637 1.00 0.00 C ATOM 381 CE LYS A 29 -4.782 0.892 -9.264 1.00 0.00 C ATOM 382 NZ LYS A 29 -5.153 0.889 -10.703 1.00 0.00 N ATOM 0 H LYS A 29 -8.187 4.880 -6.942 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.987 3.137 -8.968 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -6.931 3.218 -6.847 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.406 1.597 -7.314 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -6.925 2.165 -9.701 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -6.406 3.763 -9.203 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -4.351 2.924 -9.003 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -4.916 2.103 -7.562 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -3.721 0.664 -9.160 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -5.330 0.106 -8.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -5.892 0.176 -10.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -5.511 1.828 -10.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -4.316 0.660 -11.277 1.00 0.00 H new ATOM 396 N SER A 30 -9.892 0.969 -7.772 1.00 0.00 N ATOM 397 CA SER A 30 -10.533 -0.148 -7.088 1.00 0.00 C ATOM 398 C SER A 30 -9.737 -1.432 -7.313 1.00 0.00 C ATOM 399 O SER A 30 -9.330 -1.731 -8.435 1.00 0.00 O ATOM 400 CB SER A 30 -11.982 -0.314 -7.525 1.00 0.00 C ATOM 401 OG SER A 30 -12.452 0.833 -8.211 1.00 0.00 O ATOM 0 H SER A 30 -9.550 0.747 -8.707 1.00 0.00 H new ATOM 0 HA SER A 30 -10.544 0.069 -6.020 1.00 0.00 H new ATOM 0 HB2 SER A 30 -12.070 -1.187 -8.171 1.00 0.00 H new ATOM 0 HB3 SER A 30 -12.608 -0.499 -6.652 1.00 0.00 H new ATOM 0 HG SER A 30 -13.384 0.694 -8.480 1.00 0.00 H new ATOM 407 N TRP A 31 -9.353 -2.063 -6.207 1.00 0.00 N ATOM 408 CA TRP A 31 -8.367 -3.127 -6.223 1.00 0.00 C ATOM 409 C TRP A 31 -9.011 -4.439 -5.728 1.00 0.00 C ATOM 410 O TRP A 31 -9.791 -4.398 -4.772 1.00 0.00 O ATOM 411 CB TRP A 31 -7.116 -2.786 -5.429 1.00 0.00 C ATOM 412 CG TRP A 31 -6.783 -1.338 -5.297 1.00 0.00 C ATOM 413 CD1 TRP A 31 -7.626 -0.340 -4.847 1.00 0.00 C ATOM 414 CD2 TRP A 31 -5.457 -0.785 -5.200 1.00 0.00 C ATOM 415 NE1 TRP A 31 -6.939 0.854 -4.805 1.00 0.00 N ATOM 416 CE2 TRP A 31 -5.606 0.600 -4.962 1.00 0.00 C ATOM 417 CE3 TRP A 31 -4.182 -1.322 -5.342 1.00 0.00 C ATOM 418 CZ2 TRP A 31 -4.522 1.467 -4.944 1.00 0.00 C ATOM 419 CZ3 TRP A 31 -3.101 -0.468 -5.278 1.00 0.00 C ATOM 420 CH2 TRP A 31 -3.263 0.902 -5.079 1.00 0.00 C ATOM 0 H TRP A 31 -9.718 -1.848 -5.279 1.00 0.00 H new ATOM 0 HA TRP A 31 -8.036 -3.257 -7.253 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -7.223 -3.204 -4.428 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -6.269 -3.289 -5.895 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -8.661 -0.475 -4.571 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -7.357 1.776 -4.678 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -4.042 -2.381 -5.498 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -4.653 2.533 -4.830 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.105 -0.871 -5.385 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -2.390 1.536 -5.029 1.00 0.00 H new ATOM 431 N HIS A 32 -8.368 -5.545 -6.086 1.00 0.00 N ATOM 432 CA HIS A 32 -8.471 -6.788 -5.323 1.00 0.00 C ATOM 433 C HIS A 32 -7.536 -6.723 -4.111 1.00 0.00 C ATOM 434 O HIS A 32 -6.407 -6.242 -4.225 1.00 0.00 O ATOM 435 CB HIS A 32 -8.130 -8.052 -6.145 1.00 0.00 C ATOM 436 CG HIS A 32 -9.148 -8.339 -7.217 1.00 0.00 C ATOM 437 ND1 HIS A 32 -8.831 -8.452 -8.551 1.00 0.00 N ATOM 438 CD2 HIS A 32 -10.394 -8.866 -7.084 1.00 0.00 C ATOM 439 CE1 HIS A 32 -9.891 -8.905 -9.206 1.00 0.00 C ATOM 440 NE2 HIS A 32 -10.835 -9.193 -8.338 1.00 0.00 N ATOM 0 H HIS A 32 -7.765 -5.608 -6.906 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.514 -6.875 -5.019 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -7.149 -7.928 -6.604 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -8.062 -8.909 -5.475 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -7.928 -8.225 -8.968 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -10.936 -9.002 -6.160 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -9.966 -9.019 -10.277 1.00 0.00 H new ATOM 448 N LYS A 33 -7.880 -7.531 -3.109 1.00 0.00 N ATOM 449 CA LYS A 33 -7.011 -7.755 -1.964 1.00 0.00 C ATOM 450 C LYS A 33 -5.680 -8.351 -2.410 1.00 0.00 C ATOM 451 O LYS A 33 -4.672 -8.237 -1.715 1.00 0.00 O ATOM 452 CB LYS A 33 -7.653 -8.688 -0.934 1.00 0.00 C ATOM 453 CG LYS A 33 -7.927 -10.098 -1.460 1.00 0.00 C ATOM 454 CD LYS A 33 -9.144 -10.745 -0.827 1.00 0.00 C ATOM 455 CE LYS A 33 -8.917 -11.312 0.511 1.00 0.00 C ATOM 456 NZ LYS A 33 -10.158 -11.918 1.062 1.00 0.00 N ATOM 0 H LYS A 33 -8.762 -8.043 -3.071 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.846 -6.784 -1.497 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -7.000 -8.756 -0.064 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -8.591 -8.249 -0.595 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.067 -10.055 -2.540 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -7.054 -10.724 -1.276 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -9.939 -10.003 -0.761 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -9.501 -11.537 -1.486 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -8.133 -12.068 0.459 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -8.562 -10.531 1.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -9.964 -12.309 2.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -10.897 -11.190 1.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -10.482 -12.680 0.432 1.00 0.00 H new ATOM 470 N SER A 34 -5.650 -8.798 -3.665 1.00 0.00 N ATOM 471 CA SER A 34 -4.487 -9.500 -4.192 1.00 0.00 C ATOM 472 C SER A 34 -3.944 -8.783 -5.426 1.00 0.00 C ATOM 473 O SER A 34 -3.095 -9.317 -6.138 1.00 0.00 O ATOM 474 CB SER A 34 -4.806 -10.958 -4.497 1.00 0.00 C ATOM 475 OG SER A 34 -3.663 -11.781 -4.350 1.00 0.00 O ATOM 0 H SER A 34 -6.415 -8.686 -4.330 1.00 0.00 H new ATOM 0 HA SER A 34 -3.713 -9.493 -3.424 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.595 -11.306 -3.830 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.188 -11.043 -5.514 1.00 0.00 H new ATOM 0 HG SER A 34 -3.901 -12.710 -4.551 1.00 0.00 H new ATOM 481 N CYS A 35 -4.334 -7.522 -5.574 1.00 0.00 N ATOM 482 CA CYS A 35 -3.647 -6.607 -6.483 1.00 0.00 C ATOM 483 C CYS A 35 -3.296 -5.314 -5.756 1.00 0.00 C ATOM 484 O CYS A 35 -3.288 -4.233 -6.340 1.00 0.00 O ATOM 485 CB CYS A 35 -4.483 -6.347 -7.732 1.00 0.00 C ATOM 486 SG CYS A 35 -4.848 -7.825 -8.709 1.00 0.00 S ATOM 0 H CYS A 35 -5.123 -7.108 -5.077 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.717 -7.070 -6.813 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -5.423 -5.882 -7.435 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.958 -5.630 -8.363 1.00 0.00 H new ATOM 0 HG CYS A 35 -5.879 -7.600 -9.468 1.00 0.00 H new ATOM 491 N PHE A 36 -2.985 -5.446 -4.470 1.00 0.00 N ATOM 492 CA PHE A 36 -2.946 -4.292 -3.572 1.00 0.00 C ATOM 493 C PHE A 36 -1.590 -4.232 -2.869 1.00 0.00 C ATOM 494 O PHE A 36 -1.308 -5.048 -1.991 1.00 0.00 O ATOM 495 CB PHE A 36 -4.068 -4.307 -2.509 1.00 0.00 C ATOM 496 CG PHE A 36 -4.138 -3.023 -1.720 1.00 0.00 C ATOM 497 CD1 PHE A 36 -3.150 -2.634 -0.816 1.00 0.00 C ATOM 498 CD2 PHE A 36 -5.361 -2.345 -1.729 1.00 0.00 C ATOM 499 CE1 PHE A 36 -3.368 -1.572 0.068 1.00 0.00 C ATOM 500 CE2 PHE A 36 -5.587 -1.269 -0.884 1.00 0.00 C ATOM 501 CZ PHE A 36 -4.607 -0.906 0.043 1.00 0.00 C ATOM 0 H PHE A 36 -2.757 -6.336 -4.026 1.00 0.00 H new ATOM 0 HA PHE A 36 -3.102 -3.409 -4.192 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.026 -4.480 -3.000 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -3.905 -5.140 -1.826 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -2.206 -3.158 -0.798 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -6.141 -2.664 -2.404 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -2.596 -1.268 0.760 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -6.513 -0.716 -0.942 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.802 -0.109 0.745 1.00 0.00 H new ATOM 511 N ARG A 37 -0.693 -3.427 -3.430 1.00 0.00 N ATOM 512 CA ARG A 37 0.725 -3.504 -3.103 1.00 0.00 C ATOM 513 C ARG A 37 1.254 -2.122 -2.714 1.00 0.00 C ATOM 514 O ARG A 37 1.333 -1.226 -3.557 1.00 0.00 O ATOM 515 CB ARG A 37 1.548 -4.061 -4.270 1.00 0.00 C ATOM 516 CG ARG A 37 3.040 -4.185 -3.993 1.00 0.00 C ATOM 517 CD ARG A 37 3.686 -5.184 -4.893 1.00 0.00 C ATOM 518 NE ARG A 37 4.037 -4.611 -6.185 1.00 0.00 N ATOM 519 CZ ARG A 37 3.906 -5.271 -7.338 1.00 0.00 C ATOM 520 NH1 ARG A 37 3.634 -6.573 -7.367 1.00 0.00 N ATOM 521 NH2 ARG A 37 4.108 -4.623 -8.485 1.00 0.00 N ATOM 0 H ARG A 37 -0.926 -2.710 -4.117 1.00 0.00 H new ATOM 0 HA ARG A 37 0.829 -4.187 -2.260 1.00 0.00 H new ATOM 0 HB2 ARG A 37 1.158 -5.044 -4.535 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.405 -3.417 -5.138 1.00 0.00 H new ATOM 0 HG2 ARG A 37 3.517 -3.214 -4.125 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.194 -4.477 -2.954 1.00 0.00 H new ATOM 0 HD2 ARG A 37 4.584 -5.575 -4.414 1.00 0.00 H new ATOM 0 HD3 ARG A 37 3.011 -6.027 -5.042 1.00 0.00 H new ATOM 0 HE ARG A 37 4.401 -3.658 -6.210 1.00 0.00 H new ATOM 0 HH11 ARG A 37 3.521 -7.090 -6.495 1.00 0.00 H new ATOM 0 HH12 ARG A 37 3.539 -7.054 -8.261 1.00 0.00 H new ATOM 0 HH21 ARG A 37 4.359 -3.635 -8.475 1.00 0.00 H new ATOM 0 HH22 ARG A 37 4.011 -5.116 -9.373 1.00 0.00 H new ATOM 535 N CYS A 38 1.880 -2.067 -1.542 1.00 0.00 N ATOM 536 CA CYS A 38 2.738 -0.957 -1.163 1.00 0.00 C ATOM 537 C CYS A 38 3.892 -0.809 -2.160 1.00 0.00 C ATOM 538 O CYS A 38 4.961 -1.396 -1.944 1.00 0.00 O ATOM 539 CB CYS A 38 3.260 -1.127 0.263 1.00 0.00 C ATOM 540 SG CYS A 38 3.983 0.372 0.970 1.00 0.00 S ATOM 0 H CYS A 38 1.804 -2.793 -0.830 1.00 0.00 H new ATOM 0 HA CYS A 38 2.145 -0.042 -1.189 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.441 -1.458 0.901 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.010 -1.918 0.272 1.00 0.00 H new ATOM 0 HG CYS A 38 3.819 0.366 2.260 1.00 0.00 H new ATOM 545 N ALA A 39 3.830 0.293 -2.909 1.00 0.00 N ATOM 546 CA ALA A 39 4.919 0.697 -3.780 1.00 0.00 C ATOM 547 C ALA A 39 6.142 1.108 -2.961 1.00 0.00 C ATOM 548 O ALA A 39 7.219 1.325 -3.514 1.00 0.00 O ATOM 549 CB ALA A 39 4.473 1.832 -4.698 1.00 0.00 C ATOM 0 H ALA A 39 3.027 0.922 -2.925 1.00 0.00 H new ATOM 0 HA ALA A 39 5.200 -0.155 -4.400 1.00 0.00 H new ATOM 0 HB1 ALA A 39 5.301 2.123 -5.345 1.00 0.00 H new ATOM 0 HB2 ALA A 39 3.635 1.497 -5.310 1.00 0.00 H new ATOM 0 HB3 ALA A 39 4.164 2.687 -4.096 1.00 0.00 H new ATOM 555 N LYS A 40 5.868 1.508 -1.719 1.00 0.00 N ATOM 556 CA LYS A 40 6.890 2.072 -0.851 1.00 0.00 C ATOM 557 C LYS A 40 7.877 0.988 -0.420 1.00 0.00 C ATOM 558 O LYS A 40 9.053 1.034 -0.773 1.00 0.00 O ATOM 559 CB LYS A 40 6.295 2.725 0.395 1.00 0.00 C ATOM 560 CG LYS A 40 6.836 4.126 0.683 1.00 0.00 C ATOM 561 CD LYS A 40 8.288 4.125 1.123 1.00 0.00 C ATOM 562 CE LYS A 40 9.071 5.289 0.679 1.00 0.00 C ATOM 563 NZ LYS A 40 10.028 5.730 1.725 1.00 0.00 N ATOM 0 H LYS A 40 4.942 1.450 -1.295 1.00 0.00 H new ATOM 0 HA LYS A 40 7.403 2.842 -1.427 1.00 0.00 H new ATOM 0 HB2 LYS A 40 5.212 2.781 0.281 1.00 0.00 H new ATOM 0 HB3 LYS A 40 6.492 2.087 1.256 1.00 0.00 H new ATOM 0 HG2 LYS A 40 6.734 4.739 -0.212 1.00 0.00 H new ATOM 0 HG3 LYS A 40 6.228 4.591 1.459 1.00 0.00 H new ATOM 0 HD2 LYS A 40 8.323 4.076 2.211 1.00 0.00 H new ATOM 0 HD3 LYS A 40 8.765 3.220 0.748 1.00 0.00 H new ATOM 0 HE2 LYS A 40 9.615 5.037 -0.231 1.00 0.00 H new ATOM 0 HE3 LYS A 40 8.397 6.109 0.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 10.564 6.552 1.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 9.506 5.993 2.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 10.686 4.954 1.943 1.00 0.00 H new ATOM 577 N CYS A 41 7.419 0.145 0.504 1.00 0.00 N ATOM 578 CA CYS A 41 8.290 -0.807 1.173 1.00 0.00 C ATOM 579 C CYS A 41 8.397 -2.097 0.364 1.00 0.00 C ATOM 580 O CYS A 41 9.405 -2.798 0.429 1.00 0.00 O ATOM 581 CB CYS A 41 7.898 -1.036 2.620 1.00 0.00 C ATOM 582 SG CYS A 41 6.278 -1.765 2.918 1.00 0.00 S ATOM 0 H CYS A 41 6.445 0.106 0.804 1.00 0.00 H new ATOM 0 HA CYS A 41 9.289 -0.374 1.219 1.00 0.00 H new ATOM 0 HB2 CYS A 41 8.649 -1.680 3.078 1.00 0.00 H new ATOM 0 HB3 CYS A 41 7.940 -0.078 3.139 1.00 0.00 H new ATOM 0 HG CYS A 41 5.375 -1.101 2.259 1.00 0.00 H new ATOM 587 N GLY A 42 7.451 -2.266 -0.555 1.00 0.00 N ATOM 588 CA GLY A 42 7.504 -3.342 -1.532 1.00 0.00 C ATOM 589 C GLY A 42 6.830 -4.595 -0.983 1.00 0.00 C ATOM 590 O GLY A 42 7.017 -5.693 -1.503 1.00 0.00 O ATOM 0 H GLY A 42 6.632 -1.664 -0.641 1.00 0.00 H new ATOM 0 HA2 GLY A 42 7.011 -3.030 -2.453 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.541 -3.561 -1.785 1.00 0.00 H new ATOM 594 N LYS A 43 5.993 -4.396 0.030 1.00 0.00 N ATOM 595 CA LYS A 43 5.139 -5.458 0.542 1.00 0.00 C ATOM 596 C LYS A 43 3.728 -5.325 -0.023 1.00 0.00 C ATOM 597 O LYS A 43 3.079 -4.293 0.137 1.00 0.00 O ATOM 598 CB LYS A 43 5.065 -5.442 2.071 1.00 0.00 C ATOM 599 CG LYS A 43 5.948 -6.491 2.745 1.00 0.00 C ATOM 600 CD LYS A 43 7.264 -5.927 3.249 1.00 0.00 C ATOM 601 CE LYS A 43 8.461 -6.661 2.810 1.00 0.00 C ATOM 602 NZ LYS A 43 9.332 -7.019 3.959 1.00 0.00 N ATOM 0 H LYS A 43 5.889 -3.504 0.514 1.00 0.00 H new ATOM 0 HA LYS A 43 5.581 -6.403 0.226 1.00 0.00 H new ATOM 0 HB2 LYS A 43 5.354 -4.454 2.429 1.00 0.00 H new ATOM 0 HB3 LYS A 43 4.031 -5.601 2.377 1.00 0.00 H new ATOM 0 HG2 LYS A 43 5.405 -6.932 3.581 1.00 0.00 H new ATOM 0 HG3 LYS A 43 6.151 -7.295 2.038 1.00 0.00 H new ATOM 0 HD2 LYS A 43 7.349 -4.892 2.919 1.00 0.00 H new ATOM 0 HD3 LYS A 43 7.243 -5.913 4.339 1.00 0.00 H new ATOM 0 HE2 LYS A 43 8.161 -7.567 2.284 1.00 0.00 H new ATOM 0 HE3 LYS A 43 9.023 -6.052 2.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 10.166 -7.535 3.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 9.638 -6.152 4.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 8.802 -7.620 4.622 1.00 0.00 H new ATOM 616 N SER A 44 3.225 -6.428 -0.568 1.00 0.00 N ATOM 617 CA SER A 44 1.811 -6.547 -0.900 1.00 0.00 C ATOM 618 C SER A 44 0.997 -6.844 0.355 1.00 0.00 C ATOM 619 O SER A 44 1.373 -7.692 1.163 1.00 0.00 O ATOM 620 CB SER A 44 1.577 -7.603 -1.973 1.00 0.00 C ATOM 621 OG SER A 44 1.715 -8.912 -1.452 1.00 0.00 O ATOM 0 H SER A 44 3.779 -7.255 -0.790 1.00 0.00 H new ATOM 0 HA SER A 44 1.476 -5.594 -1.310 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.579 -7.481 -2.393 1.00 0.00 H new ATOM 0 HB3 SER A 44 2.286 -7.458 -2.788 1.00 0.00 H new ATOM 0 HG SER A 44 1.557 -9.566 -2.165 1.00 0.00 H new ATOM 627 N LEU A 45 0.041 -5.955 0.629 1.00 0.00 N ATOM 628 CA LEU A 45 -0.865 -6.142 1.755 1.00 0.00 C ATOM 629 C LEU A 45 -2.240 -5.568 1.434 1.00 0.00 C ATOM 630 O LEU A 45 -2.490 -5.105 0.324 1.00 0.00 O ATOM 631 CB LEU A 45 -0.208 -5.529 3.000 1.00 0.00 C ATOM 632 CG LEU A 45 0.473 -4.184 2.838 1.00 0.00 C ATOM 633 CD1 LEU A 45 -0.536 -3.091 2.516 1.00 0.00 C ATOM 634 CD2 LEU A 45 1.211 -3.850 4.132 1.00 0.00 C ATOM 0 H LEU A 45 -0.123 -5.105 0.089 1.00 0.00 H new ATOM 0 HA LEU A 45 -1.037 -7.199 1.957 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.973 -5.429 3.770 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.531 -6.238 3.375 1.00 0.00 H new ATOM 0 HG LEU A 45 1.176 -4.240 2.007 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.018 -2.138 2.406 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.051 -3.334 1.587 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.263 -3.017 3.325 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.706 -2.884 4.030 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.499 -3.807 4.956 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.956 -4.620 4.335 1.00 0.00 H new ATOM 646 N GLU A 46 -3.112 -5.576 2.436 1.00 0.00 N ATOM 647 CA GLU A 46 -4.359 -4.818 2.369 1.00 0.00 C ATOM 648 C GLU A 46 -4.948 -4.665 3.773 1.00 0.00 C ATOM 649 O GLU A 46 -5.765 -5.484 4.198 1.00 0.00 O ATOM 650 CB GLU A 46 -5.308 -5.558 1.438 1.00 0.00 C ATOM 651 CG GLU A 46 -5.335 -7.058 1.582 1.00 0.00 C ATOM 652 CD GLU A 46 -6.562 -7.678 2.190 1.00 0.00 C ATOM 653 OE1 GLU A 46 -7.602 -7.354 1.578 1.00 0.00 O ATOM 654 OE2 GLU A 46 -6.563 -8.290 3.243 1.00 0.00 O ATOM 0 H GLU A 46 -2.980 -6.097 3.303 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.187 -3.815 1.979 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -6.317 -5.178 1.602 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -5.040 -5.316 0.410 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -5.194 -7.493 0.592 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -4.476 -7.353 2.185 1.00 0.00 H new ATOM 661 N SER A 47 -4.283 -3.829 4.566 1.00 0.00 N ATOM 662 CA SER A 47 -4.587 -3.699 5.983 1.00 0.00 C ATOM 663 C SER A 47 -5.548 -2.537 6.218 1.00 0.00 C ATOM 664 O SER A 47 -6.267 -2.123 5.310 1.00 0.00 O ATOM 665 CB SER A 47 -3.321 -3.542 6.816 1.00 0.00 C ATOM 666 OG SER A 47 -2.185 -4.034 6.129 1.00 0.00 O ATOM 0 H SER A 47 -3.524 -3.228 4.245 1.00 0.00 H new ATOM 0 HA SER A 47 -5.074 -4.619 6.307 1.00 0.00 H new ATOM 0 HB2 SER A 47 -3.173 -2.490 7.060 1.00 0.00 H new ATOM 0 HB3 SER A 47 -3.436 -4.075 7.760 1.00 0.00 H new ATOM 0 HG SER A 47 -1.389 -3.918 6.688 1.00 0.00 H new ATOM 672 N THR A 48 -5.655 -2.134 7.479 1.00 0.00 N ATOM 673 CA THR A 48 -6.680 -1.190 7.903 1.00 0.00 C ATOM 674 C THR A 48 -6.414 0.190 7.317 1.00 0.00 C ATOM 675 O THR A 48 -7.315 1.020 7.218 1.00 0.00 O ATOM 676 CB THR A 48 -6.783 -1.117 9.485 1.00 0.00 C ATOM 677 OG1 THR A 48 -7.994 -0.368 9.788 1.00 0.00 O ATOM 678 CG2 THR A 48 -5.541 -0.540 10.161 1.00 0.00 C ATOM 0 H THR A 48 -5.040 -2.449 8.229 1.00 0.00 H new ATOM 0 HA THR A 48 -7.638 -1.548 7.525 1.00 0.00 H new ATOM 0 HB THR A 48 -6.838 -2.125 9.897 1.00 0.00 H new ATOM 0 HG1 THR A 48 -8.101 -0.298 10.760 1.00 0.00 H new ATOM 0 HG21 THR A 48 -5.689 -0.523 11.241 1.00 0.00 H new ATOM 0 HG22 THR A 48 -4.676 -1.159 9.923 1.00 0.00 H new ATOM 0 HG23 THR A 48 -5.370 0.475 9.802 1.00 0.00 H new ATOM 686 N THR A 49 -5.208 0.358 6.777 1.00 0.00 N ATOM 687 CA THR A 49 -4.762 1.665 6.311 1.00 0.00 C ATOM 688 C THR A 49 -3.997 1.532 4.996 1.00 0.00 C ATOM 689 O THR A 49 -3.064 0.737 4.886 1.00 0.00 O ATOM 690 CB THR A 49 -3.877 2.402 7.400 1.00 0.00 C ATOM 691 OG1 THR A 49 -4.339 1.906 8.696 1.00 0.00 O ATOM 692 CG2 THR A 49 -3.934 3.927 7.313 1.00 0.00 C ATOM 0 H THR A 49 -4.527 -0.391 6.653 1.00 0.00 H new ATOM 0 HA THR A 49 -5.648 2.276 6.140 1.00 0.00 H new ATOM 0 HB THR A 49 -2.823 2.178 7.236 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.821 2.330 9.412 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.304 4.360 8.090 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.577 4.249 6.335 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.962 4.261 7.452 1.00 0.00 H new ATOM 700 N LEU A 50 -4.298 2.433 4.065 1.00 0.00 N ATOM 701 CA LEU A 50 -3.427 2.681 2.922 1.00 0.00 C ATOM 702 C LEU A 50 -3.335 4.179 2.645 1.00 0.00 C ATOM 703 O LEU A 50 -3.985 4.980 3.316 1.00 0.00 O ATOM 704 CB LEU A 50 -3.952 1.855 1.739 1.00 0.00 C ATOM 705 CG LEU A 50 -5.071 2.457 0.910 1.00 0.00 C ATOM 706 CD1 LEU A 50 -4.714 2.456 -0.571 1.00 0.00 C ATOM 707 CD2 LEU A 50 -6.348 1.656 1.140 1.00 0.00 C ATOM 0 H LEU A 50 -5.142 3.005 4.081 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.403 2.362 3.118 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.114 1.648 1.074 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.297 0.896 2.125 1.00 0.00 H new ATOM 0 HG LEU A 50 -5.222 3.492 1.218 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -5.533 2.893 -1.143 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -3.809 3.043 -0.727 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -4.545 1.432 -0.904 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -7.157 2.083 0.547 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -6.187 0.620 0.841 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -6.614 1.691 2.196 1.00 0.00 H new ATOM 719 N ALA A 51 -2.317 4.540 1.867 1.00 0.00 N ATOM 720 CA ALA A 51 -1.999 5.938 1.614 1.00 0.00 C ATOM 721 C ALA A 51 -1.885 6.192 0.112 1.00 0.00 C ATOM 722 O ALA A 51 -0.792 6.120 -0.453 1.00 0.00 O ATOM 723 CB ALA A 51 -0.715 6.330 2.337 1.00 0.00 C ATOM 0 H ALA A 51 -1.697 3.878 1.400 1.00 0.00 H new ATOM 0 HA ALA A 51 -2.807 6.559 2.002 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -0.491 7.378 2.138 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -0.842 6.184 3.410 1.00 0.00 H new ATOM 0 HB3 ALA A 51 0.107 5.709 1.981 1.00 0.00 H new ATOM 729 N ASP A 52 -3.042 6.248 -0.539 1.00 0.00 N ATOM 730 CA ASP A 52 -3.104 6.383 -1.987 1.00 0.00 C ATOM 731 C ASP A 52 -2.621 7.766 -2.413 1.00 0.00 C ATOM 732 O ASP A 52 -2.868 8.757 -1.727 1.00 0.00 O ATOM 733 CB ASP A 52 -4.482 6.009 -2.530 1.00 0.00 C ATOM 734 CG ASP A 52 -5.551 7.036 -2.210 1.00 0.00 C ATOM 735 OD1 ASP A 52 -5.483 8.186 -2.668 1.00 0.00 O ATOM 736 OD2 ASP A 52 -6.490 6.648 -1.482 1.00 0.00 O ATOM 0 H ASP A 52 -3.953 6.202 -0.083 1.00 0.00 H new ATOM 0 HA ASP A 52 -2.420 5.666 -2.441 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -4.418 5.886 -3.611 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -4.779 5.045 -2.117 1.00 0.00 H new ATOM 741 N LYS A 53 -2.071 7.831 -3.620 1.00 0.00 N ATOM 742 CA LYS A 53 -1.786 9.102 -4.271 1.00 0.00 C ATOM 743 C LYS A 53 -1.149 8.869 -5.637 1.00 0.00 C ATOM 744 O LYS A 53 -0.468 7.862 -5.849 1.00 0.00 O ATOM 745 CB LYS A 53 -0.853 9.976 -3.431 1.00 0.00 C ATOM 746 CG LYS A 53 -1.094 11.477 -3.595 1.00 0.00 C ATOM 747 CD LYS A 53 -1.469 12.165 -2.296 1.00 0.00 C ATOM 748 CE LYS A 53 -2.443 13.260 -2.435 1.00 0.00 C ATOM 749 NZ LYS A 53 -1.800 14.587 -2.247 1.00 0.00 N ATOM 0 H LYS A 53 -1.812 7.012 -4.170 1.00 0.00 H new ATOM 0 HA LYS A 53 -2.737 9.621 -4.386 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -0.972 9.712 -2.380 1.00 0.00 H new ATOM 0 HB3 LYS A 53 0.179 9.752 -3.701 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -0.194 11.941 -3.999 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -1.888 11.634 -4.325 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -1.876 11.421 -1.612 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -0.563 12.560 -1.836 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -2.905 13.215 -3.421 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -3.241 13.134 -1.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -2.514 15.336 -2.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -1.381 14.638 -1.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -1.055 14.716 -2.961 1.00 0.00 H new ATOM 763 N ASP A 54 -1.636 9.622 -6.623 1.00 0.00 N ATOM 764 CA ASP A 54 -1.080 9.570 -7.967 1.00 0.00 C ATOM 765 C ASP A 54 -1.221 8.168 -8.551 1.00 0.00 C ATOM 766 O ASP A 54 -0.564 7.824 -9.533 1.00 0.00 O ATOM 767 CB ASP A 54 0.336 10.134 -8.017 1.00 0.00 C ATOM 768 CG ASP A 54 1.387 9.185 -7.474 1.00 0.00 C ATOM 769 OD1 ASP A 54 1.660 9.298 -6.259 1.00 0.00 O ATOM 770 OD2 ASP A 54 1.986 8.403 -8.229 1.00 0.00 O ATOM 0 H ASP A 54 -2.413 10.273 -6.513 1.00 0.00 H new ATOM 0 HA ASP A 54 -1.660 10.226 -8.616 1.00 0.00 H new ATOM 0 HB2 ASP A 54 0.582 10.384 -9.049 1.00 0.00 H new ATOM 0 HB3 ASP A 54 0.368 11.063 -7.448 1.00 0.00 H new ATOM 775 N GLY A 55 -2.168 7.415 -8.004 1.00 0.00 N ATOM 776 CA GLY A 55 -2.570 6.140 -8.583 1.00 0.00 C ATOM 777 C GLY A 55 -2.181 4.990 -7.658 1.00 0.00 C ATOM 778 O GLY A 55 -2.806 3.930 -7.676 1.00 0.00 O ATOM 0 H GLY A 55 -2.674 7.668 -7.155 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -3.647 6.133 -8.750 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -2.096 6.009 -9.556 1.00 0.00 H new ATOM 782 N GLU A 56 -1.011 5.136 -7.042 1.00 0.00 N ATOM 783 CA GLU A 56 -0.469 4.105 -6.169 1.00 0.00 C ATOM 784 C GLU A 56 -0.643 4.514 -4.702 1.00 0.00 C ATOM 785 O GLU A 56 -1.475 5.364 -4.390 1.00 0.00 O ATOM 786 CB GLU A 56 0.999 3.909 -6.523 1.00 0.00 C ATOM 787 CG GLU A 56 1.899 5.089 -6.266 1.00 0.00 C ATOM 788 CD GLU A 56 2.519 5.766 -7.457 1.00 0.00 C ATOM 789 OE1 GLU A 56 2.021 5.777 -8.568 1.00 0.00 O ATOM 790 OE2 GLU A 56 3.680 6.162 -7.215 1.00 0.00 O ATOM 0 H GLU A 56 -0.420 5.962 -7.133 1.00 0.00 H new ATOM 0 HA GLU A 56 -1.001 3.164 -6.308 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.379 3.057 -5.959 1.00 0.00 H new ATOM 0 HB3 GLU A 56 1.067 3.648 -7.579 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.325 5.835 -5.717 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.705 4.760 -5.610 1.00 0.00 H new ATOM 797 N ILE A 57 -0.026 3.737 -3.819 1.00 0.00 N ATOM 798 CA ILE A 57 -0.417 3.710 -2.411 1.00 0.00 C ATOM 799 C ILE A 57 0.792 3.397 -1.535 1.00 0.00 C ATOM 800 O ILE A 57 1.773 2.817 -2.001 1.00 0.00 O ATOM 801 CB ILE A 57 -1.579 2.665 -2.199 1.00 0.00 C ATOM 802 CG1 ILE A 57 -1.053 1.247 -2.541 1.00 0.00 C ATOM 803 CG2 ILE A 57 -2.850 3.023 -2.999 1.00 0.00 C ATOM 804 CD1 ILE A 57 -2.101 0.120 -2.386 1.00 0.00 C ATOM 0 H ILE A 57 0.749 3.116 -4.052 1.00 0.00 H new ATOM 0 HA ILE A 57 -0.790 4.691 -2.117 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.882 2.689 -1.152 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.687 1.247 -3.568 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -0.201 1.025 -1.899 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -3.618 2.271 -2.817 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -3.216 4.000 -2.683 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -2.614 3.051 -4.063 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -1.648 -0.837 -2.645 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -2.451 0.088 -1.354 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -2.944 0.314 -3.049 1.00 0.00 H new ATOM 816 N TYR A 58 0.641 3.643 -0.237 1.00 0.00 N ATOM 817 CA TYR A 58 1.538 3.071 0.763 1.00 0.00 C ATOM 818 C TYR A 58 0.719 2.497 1.923 1.00 0.00 C ATOM 819 O TYR A 58 -0.509 2.580 1.916 1.00 0.00 O ATOM 820 CB TYR A 58 2.565 4.094 1.267 1.00 0.00 C ATOM 821 CG TYR A 58 2.867 5.233 0.321 1.00 0.00 C ATOM 822 CD1 TYR A 58 1.989 6.310 0.175 1.00 0.00 C ATOM 823 CD2 TYR A 58 4.037 5.231 -0.438 1.00 0.00 C ATOM 824 CE1 TYR A 58 2.260 7.349 -0.715 1.00 0.00 C ATOM 825 CE2 TYR A 58 4.334 6.270 -1.314 1.00 0.00 C ATOM 826 CZ TYR A 58 3.427 7.309 -1.477 1.00 0.00 C ATOM 827 OH TYR A 58 3.739 8.298 -2.367 1.00 0.00 O ATOM 0 H TYR A 58 -0.095 4.235 0.148 1.00 0.00 H new ATOM 0 HA TYR A 58 2.103 2.267 0.291 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.205 4.511 2.207 1.00 0.00 H new ATOM 0 HB3 TYR A 58 3.496 3.571 1.487 1.00 0.00 H new ATOM 0 HD1 TYR A 58 1.083 6.338 0.763 1.00 0.00 H new ATOM 0 HD2 TYR A 58 4.727 4.405 -0.344 1.00 0.00 H new ATOM 0 HE1 TYR A 58 1.573 8.176 -0.813 1.00 0.00 H new ATOM 0 HE2 TYR A 58 5.264 6.269 -1.864 1.00 0.00 H new ATOM 0 HH TYR A 58 4.593 8.090 -2.801 1.00 0.00 H new ATOM 837 N CYS A 59 1.391 1.761 2.811 1.00 0.00 N ATOM 838 CA CYS A 59 0.716 0.703 3.572 1.00 0.00 C ATOM 839 C CYS A 59 0.469 1.134 5.005 1.00 0.00 C ATOM 840 O CYS A 59 1.210 1.943 5.566 1.00 0.00 O ATOM 841 CB CYS A 59 1.380 -0.641 3.404 1.00 0.00 C ATOM 842 SG CYS A 59 2.923 -0.977 4.244 1.00 0.00 S ATOM 0 H CYS A 59 2.383 1.873 3.020 1.00 0.00 H new ATOM 0 HA CYS A 59 -0.276 0.549 3.148 1.00 0.00 H new ATOM 0 HB2 CYS A 59 0.665 -1.400 3.721 1.00 0.00 H new ATOM 0 HB3 CYS A 59 1.550 -0.789 2.338 1.00 0.00 H new ATOM 0 HG CYS A 59 3.700 0.061 4.156 1.00 0.00 H new ATOM 847 N LYS A 60 -0.531 0.516 5.630 1.00 0.00 N ATOM 848 CA LYS A 60 -0.709 0.603 7.073 1.00 0.00 C ATOM 849 C LYS A 60 0.510 0.014 7.788 1.00 0.00 C ATOM 850 O LYS A 60 0.961 0.558 8.797 1.00 0.00 O ATOM 851 CB LYS A 60 -1.960 -0.139 7.544 1.00 0.00 C ATOM 852 CG LYS A 60 -2.211 -0.039 9.050 1.00 0.00 C ATOM 853 CD LYS A 60 -1.653 -1.219 9.824 1.00 0.00 C ATOM 854 CE LYS A 60 -1.259 -0.919 11.210 1.00 0.00 C ATOM 855 NZ LYS A 60 0.066 -1.504 11.537 1.00 0.00 N ATOM 0 H LYS A 60 -1.232 -0.052 5.155 1.00 0.00 H new ATOM 0 HA LYS A 60 -0.823 1.659 7.318 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -2.826 0.257 7.014 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -1.872 -1.190 7.269 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -1.763 0.880 9.427 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -3.284 0.032 9.230 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -2.400 -2.012 9.838 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -0.785 -1.607 9.291 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -1.227 0.161 11.355 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -2.010 -1.310 11.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 0.452 -1.038 12.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -0.040 -2.522 11.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 0.715 -1.362 10.737 1.00 0.00 H new ATOM 869 N GLY A 61 1.217 -0.847 7.059 1.00 0.00 N ATOM 870 CA GLY A 61 2.468 -1.415 7.529 1.00 0.00 C ATOM 871 C GLY A 61 3.557 -0.359 7.631 1.00 0.00 C ATOM 872 O GLY A 61 4.652 -0.624 8.130 1.00 0.00 O ATOM 0 H GLY A 61 0.937 -1.166 6.132 1.00 0.00 H new ATOM 0 HA2 GLY A 61 2.315 -1.877 8.504 1.00 0.00 H new ATOM 0 HA3 GLY A 61 2.788 -2.205 6.849 1.00 0.00 H new ATOM 876 N CYS A 62 3.244 0.851 7.172 1.00 0.00 N ATOM 877 CA CYS A 62 4.276 1.861 6.928 1.00 0.00 C ATOM 878 C CYS A 62 4.017 3.073 7.832 1.00 0.00 C ATOM 879 O CYS A 62 4.856 3.410 8.667 1.00 0.00 O ATOM 880 CB CYS A 62 4.305 2.270 5.461 1.00 0.00 C ATOM 881 SG CYS A 62 5.627 1.525 4.476 1.00 0.00 S ATOM 0 H CYS A 62 2.293 1.156 6.963 1.00 0.00 H new ATOM 0 HA CYS A 62 5.253 1.439 7.165 1.00 0.00 H new ATOM 0 HB2 CYS A 62 3.348 2.010 5.010 1.00 0.00 H new ATOM 0 HB3 CYS A 62 4.400 3.354 5.405 1.00 0.00 H new ATOM 0 HG CYS A 62 5.545 1.947 3.249 1.00 0.00 H new ATOM 886 N TYR A 63 2.751 3.477 7.869 1.00 0.00 N ATOM 887 CA TYR A 63 2.256 4.388 8.891 1.00 0.00 C ATOM 888 C TYR A 63 2.430 3.773 10.279 1.00 0.00 C ATOM 889 O TYR A 63 2.569 4.490 11.269 1.00 0.00 O ATOM 890 CB TYR A 63 0.779 4.756 8.639 1.00 0.00 C ATOM 891 CG TYR A 63 0.178 5.667 9.684 1.00 0.00 C ATOM 892 CD1 TYR A 63 0.315 7.055 9.608 1.00 0.00 C ATOM 893 CD2 TYR A 63 -0.467 5.132 10.799 1.00 0.00 C ATOM 894 CE1 TYR A 63 -0.236 7.891 10.577 1.00 0.00 C ATOM 895 CE2 TYR A 63 -1.029 5.952 11.773 1.00 0.00 C ATOM 896 CZ TYR A 63 -0.925 7.331 11.651 1.00 0.00 C ATOM 897 OH TYR A 63 -1.540 8.106 12.594 1.00 0.00 O ATOM 0 H TYR A 63 2.044 3.183 7.195 1.00 0.00 H new ATOM 0 HA TYR A 63 2.841 5.306 8.841 1.00 0.00 H new ATOM 0 HB2 TYR A 63 0.698 5.237 7.664 1.00 0.00 H new ATOM 0 HB3 TYR A 63 0.191 3.839 8.592 1.00 0.00 H new ATOM 0 HD1 TYR A 63 0.859 7.489 8.782 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -0.532 4.060 10.909 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -0.130 8.963 10.496 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -1.543 5.518 12.618 1.00 0.00 H new ATOM 0 HH TYR A 63 -1.968 7.531 13.262 1.00 0.00 H new ATOM 907 N ALA A 64 2.682 2.467 10.286 1.00 0.00 N ATOM 908 CA ALA A 64 3.055 1.756 11.498 1.00 0.00 C ATOM 909 C ALA A 64 4.574 1.660 11.612 1.00 0.00 C ATOM 910 O ALA A 64 5.175 2.217 12.528 1.00 0.00 O ATOM 911 CB ALA A 64 2.416 0.370 11.518 1.00 0.00 C ATOM 0 H ALA A 64 2.633 1.877 9.455 1.00 0.00 H new ATOM 0 HA ALA A 64 2.685 2.312 12.359 1.00 0.00 H new ATOM 0 HB1 ALA A 64 2.704 -0.150 12.431 1.00 0.00 H new ATOM 0 HB2 ALA A 64 1.331 0.469 11.484 1.00 0.00 H new ATOM 0 HB3 ALA A 64 2.756 -0.200 10.653 1.00 0.00 H new ATOM 917 N LYS A 65 5.163 0.846 10.742 1.00 0.00 N ATOM 918 CA LYS A 65 6.543 0.407 10.909 1.00 0.00 C ATOM 919 C LYS A 65 7.487 1.607 10.895 1.00 0.00 C ATOM 920 O LYS A 65 8.587 1.546 11.441 1.00 0.00 O ATOM 921 CB LYS A 65 6.965 -0.571 9.811 1.00 0.00 C ATOM 922 CG LYS A 65 6.335 -1.958 9.940 1.00 0.00 C ATOM 923 CD LYS A 65 6.802 -2.926 8.868 1.00 0.00 C ATOM 924 CE LYS A 65 8.241 -3.234 8.898 1.00 0.00 C ATOM 925 NZ LYS A 65 8.628 -3.892 10.172 1.00 0.00 N ATOM 0 H LYS A 65 4.703 0.476 9.910 1.00 0.00 H new ATOM 0 HA LYS A 65 6.603 -0.104 11.870 1.00 0.00 H new ATOM 0 HB2 LYS A 65 6.698 -0.150 8.841 1.00 0.00 H new ATOM 0 HB3 LYS A 65 8.050 -0.673 9.826 1.00 0.00 H new ATOM 0 HG2 LYS A 65 6.573 -2.369 10.921 1.00 0.00 H new ATOM 0 HG3 LYS A 65 5.250 -1.864 9.889 1.00 0.00 H new ATOM 0 HD2 LYS A 65 6.244 -3.856 8.970 1.00 0.00 H new ATOM 0 HD3 LYS A 65 6.554 -2.511 7.891 1.00 0.00 H new ATOM 0 HE2 LYS A 65 8.493 -3.884 8.060 1.00 0.00 H new ATOM 0 HE3 LYS A 65 8.814 -2.315 8.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 9.596 -4.262 10.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 8.586 -3.200 10.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 7.973 -4.675 10.371 1.00 0.00 H new ATOM 939 N ASN A 66 6.942 2.747 10.482 1.00 0.00 N ATOM 940 CA ASN A 66 7.690 3.994 10.460 1.00 0.00 C ATOM 941 C ASN A 66 8.143 4.367 11.869 1.00 0.00 C ATOM 942 O ASN A 66 9.340 4.459 12.139 1.00 0.00 O ATOM 943 CB ASN A 66 6.926 5.101 9.737 1.00 0.00 C ATOM 944 CG ASN A 66 7.724 6.384 9.591 1.00 0.00 C ATOM 945 OD1 ASN A 66 8.221 6.937 10.583 1.00 0.00 O ATOM 946 ND2 ASN A 66 7.909 6.823 8.347 1.00 0.00 N ATOM 0 H ASN A 66 5.979 2.830 10.157 1.00 0.00 H new ATOM 0 HA ASN A 66 8.597 3.853 9.873 1.00 0.00 H new ATOM 0 HB2 ASN A 66 6.636 4.747 8.748 1.00 0.00 H new ATOM 0 HB3 ASN A 66 6.006 5.313 10.281 1.00 0.00 H new ATOM 0 HD21 ASN A 66 8.482 7.650 8.178 1.00 0.00 H new ATOM 0 HD22 ASN A 66 7.478 6.332 7.564 1.00 0.00 H new