USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 324 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 Single : A 10 GLN : amide:sc= -1.42 K(o=-1.4,f=-7.3!) USER MOD Single : A 16 LYS NZ :NH3+ -174:sc= 0.127 (180deg=0.097) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= -10.4! C(o=-10!,f=-8.3!) USER MOD Single : A 27 THR OG1 : rot 117:sc= -0.63! USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -3.56! C(o=-3.6!,f=-6.5!) USER MOD Single : A 33 ASN : amide:sc= -0.0164 X(o=-0.016,f=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.106 X(o=-0.11,f=-0.002) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.441 -2.951 6.825 1.00 0.00 N ATOM 130 CA GLN A 10 4.999 -3.494 5.552 1.00 0.00 C ATOM 131 C GLN A 10 4.911 -2.384 4.503 1.00 0.00 C ATOM 132 O GLN A 10 5.265 -2.591 3.343 1.00 0.00 O ATOM 133 CB GLN A 10 3.658 -4.216 5.700 1.00 0.00 C ATOM 134 CG GLN A 10 3.601 -5.455 4.804 1.00 0.00 C ATOM 135 CD GLN A 10 2.168 -5.980 4.685 1.00 0.00 C ATOM 136 OE1 GLN A 10 1.625 -6.136 3.604 1.00 0.00 O ATOM 137 NE2 GLN A 10 1.589 -6.242 5.853 1.00 0.00 N ATOM 0 HA GLN A 10 5.734 -4.226 5.217 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.511 -4.508 6.740 1.00 0.00 H new ATOM 0 HB3 GLN A 10 2.845 -3.538 5.441 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.986 -5.210 3.814 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.245 -6.234 5.213 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.101 -6.089 6.722 1.00 0.00 H new ATOM 0 HE22 GLN A 10 0.633 -6.596 5.880 1.00 0.00 H new ATOM 146 N CYS A 11 4.438 -1.229 4.948 1.00 0.00 N ATOM 147 CA CYS A 11 4.299 -0.086 4.062 1.00 0.00 C ATOM 148 C CYS A 11 5.272 1.001 4.525 1.00 0.00 C ATOM 149 O CYS A 11 4.889 2.161 4.669 1.00 0.00 O ATOM 150 CB CYS A 11 2.857 0.422 4.015 1.00 0.00 C ATOM 151 SG CYS A 11 1.596 -0.798 4.535 1.00 0.00 S ATOM 0 H CYS A 11 4.146 -1.060 5.911 1.00 0.00 H new ATOM 0 HA CYS A 11 4.544 -0.382 3.042 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.776 1.302 4.653 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.633 0.744 2.998 1.00 0.00 H new ATOM 156 N ALA A 12 6.511 0.587 4.744 1.00 0.00 N ATOM 157 CA ALA A 12 7.542 1.510 5.187 1.00 0.00 C ATOM 158 C ALA A 12 8.569 1.696 4.069 1.00 0.00 C ATOM 159 O ALA A 12 9.773 1.616 4.308 1.00 0.00 O ATOM 160 CB ALA A 12 8.174 0.989 6.479 1.00 0.00 C ATOM 0 H ALA A 12 6.825 -0.376 4.623 1.00 0.00 H new ATOM 0 HA ALA A 12 7.113 2.488 5.406 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.947 1.682 6.811 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.408 0.904 7.250 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.617 0.010 6.298 1.00 0.00 H new ATOM 166 N VAL A 13 8.056 1.941 2.872 1.00 0.00 N ATOM 167 CA VAL A 13 8.914 2.139 1.716 1.00 0.00 C ATOM 168 C VAL A 13 9.330 3.610 1.641 1.00 0.00 C ATOM 169 O VAL A 13 8.570 4.494 2.033 1.00 0.00 O ATOM 170 CB VAL A 13 8.207 1.652 0.450 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.194 0.978 -0.505 1.00 0.00 C ATOM 172 CG2 VAL A 13 7.050 0.712 0.795 1.00 0.00 C ATOM 0 H VAL A 13 7.057 2.007 2.678 1.00 0.00 H new ATOM 0 HA VAL A 13 9.825 1.548 1.811 1.00 0.00 H new ATOM 0 HB VAL A 13 7.792 2.523 -0.057 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.665 0.641 -1.397 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.969 1.690 -0.790 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.652 0.122 -0.010 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.564 0.380 -0.123 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.433 -0.153 1.336 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.327 1.238 1.418 1.00 0.00 H new ATOM 182 N PRO A 14 10.567 3.832 1.121 1.00 0.00 N ATOM 183 CA PRO A 14 11.092 5.180 0.989 1.00 0.00 C ATOM 184 C PRO A 14 10.432 5.914 -0.179 1.00 0.00 C ATOM 185 O PRO A 14 10.774 7.059 -0.470 1.00 0.00 O ATOM 186 CB PRO A 14 12.591 5.002 0.808 1.00 0.00 C ATOM 187 CG PRO A 14 12.790 3.557 0.381 1.00 0.00 C ATOM 188 CD PRO A 14 11.494 2.809 0.647 1.00 0.00 C ATOM 0 HA PRO A 14 10.880 5.801 1.859 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.978 5.689 0.055 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.124 5.212 1.735 1.00 0.00 H new ATOM 0 HG2 PRO A 14 13.051 3.504 -0.676 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.612 3.105 0.936 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.123 2.326 -0.257 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.634 2.026 1.392 1.00 0.00 H new ATOM 196 N ALA A 15 9.498 5.224 -0.817 1.00 0.00 N ATOM 197 CA ALA A 15 8.786 5.797 -1.948 1.00 0.00 C ATOM 198 C ALA A 15 9.557 5.496 -3.235 1.00 0.00 C ATOM 199 O ALA A 15 9.004 5.590 -4.330 1.00 0.00 O ATOM 200 CB ALA A 15 8.592 7.297 -1.722 1.00 0.00 C ATOM 0 H ALA A 15 9.218 4.274 -0.573 1.00 0.00 H new ATOM 0 HA ALA A 15 7.796 5.351 -2.045 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.058 7.727 -2.570 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.015 7.456 -0.811 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.565 7.779 -1.624 1.00 0.00 H new ATOM 206 N LYS A 16 10.821 5.140 -3.061 1.00 0.00 N ATOM 207 CA LYS A 16 11.673 4.825 -4.195 1.00 0.00 C ATOM 208 C LYS A 16 11.669 3.312 -4.425 1.00 0.00 C ATOM 209 O LYS A 16 12.462 2.799 -5.212 1.00 0.00 O ATOM 210 CB LYS A 16 13.071 5.413 -3.994 1.00 0.00 C ATOM 211 CG LYS A 16 13.725 4.852 -2.730 1.00 0.00 C ATOM 212 CD LYS A 16 13.966 3.347 -2.858 1.00 0.00 C ATOM 213 CE LYS A 16 15.131 2.901 -1.972 1.00 0.00 C ATOM 214 NZ LYS A 16 15.143 1.427 -1.835 1.00 0.00 N ATOM 0 H LYS A 16 11.276 5.063 -2.151 1.00 0.00 H new ATOM 0 HA LYS A 16 11.286 5.287 -5.103 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.693 5.187 -4.860 1.00 0.00 H new ATOM 0 HB3 LYS A 16 13.006 6.499 -3.923 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.672 5.361 -2.550 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.087 5.050 -1.868 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.063 2.805 -2.577 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.178 3.096 -3.897 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.073 3.240 -2.402 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.045 3.363 -0.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 15.875 1.148 -1.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 14.214 1.102 -1.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 15.348 0.994 -2.758 1.00 0.00 H new ATOM 228 N ASP A 17 10.766 2.641 -3.724 1.00 0.00 N ATOM 229 CA ASP A 17 10.649 1.198 -3.843 1.00 0.00 C ATOM 230 C ASP A 17 9.172 0.821 -3.982 1.00 0.00 C ATOM 231 O ASP A 17 8.802 -0.336 -3.784 1.00 0.00 O ATOM 232 CB ASP A 17 11.201 0.497 -2.600 1.00 0.00 C ATOM 233 CG ASP A 17 12.458 -0.343 -2.837 1.00 0.00 C ATOM 234 OD1 ASP A 17 12.772 -0.572 -4.025 1.00 0.00 O ATOM 235 OD2 ASP A 17 13.076 -0.737 -1.825 1.00 0.00 O ATOM 0 H ASP A 17 10.109 3.070 -3.072 1.00 0.00 H new ATOM 0 HA ASP A 17 11.219 0.884 -4.717 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.423 1.251 -1.844 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.424 -0.147 -2.189 1.00 0.00 H new ATOM 240 N ARG A 18 8.369 1.818 -4.320 1.00 0.00 N ATOM 241 CA ARG A 18 6.941 1.606 -4.488 1.00 0.00 C ATOM 242 C ARG A 18 6.664 0.873 -5.802 1.00 0.00 C ATOM 243 O ARG A 18 7.036 1.351 -6.873 1.00 0.00 O ATOM 244 CB ARG A 18 6.182 2.934 -4.482 1.00 0.00 C ATOM 245 CG ARG A 18 6.669 3.839 -3.349 1.00 0.00 C ATOM 246 CD ARG A 18 6.411 3.196 -1.984 1.00 0.00 C ATOM 247 NE ARG A 18 6.449 4.227 -0.924 1.00 0.00 N ATOM 248 CZ ARG A 18 5.581 5.245 -0.834 1.00 0.00 C ATOM 249 NH1 ARG A 18 4.603 5.373 -1.741 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.692 6.133 0.163 1.00 0.00 N ATOM 0 H ARG A 18 8.680 2.776 -4.482 1.00 0.00 H new ATOM 0 HA ARG A 18 6.595 1.000 -3.651 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.317 3.438 -5.439 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.114 2.746 -4.369 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.735 4.034 -3.467 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.161 4.802 -3.404 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.441 2.699 -1.985 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.161 2.431 -1.786 1.00 0.00 H new ATOM 0 HE ARG A 18 7.181 4.159 -0.217 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.519 4.696 -2.499 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.942 6.147 -1.673 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.437 6.034 0.853 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.032 6.908 0.232 1.00 0.00 H new ATOM 264 N VAL A 19 6.014 -0.274 -5.677 1.00 0.00 N ATOM 265 CA VAL A 19 5.683 -1.077 -6.842 1.00 0.00 C ATOM 266 C VAL A 19 4.347 -0.605 -7.419 1.00 0.00 C ATOM 267 O VAL A 19 3.948 -1.033 -8.501 1.00 0.00 O ATOM 268 CB VAL A 19 5.682 -2.562 -6.472 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.390 -3.432 -7.695 1.00 0.00 C ATOM 270 CG2 VAL A 19 7.005 -2.964 -5.816 1.00 0.00 C ATOM 0 H VAL A 19 5.707 -0.667 -4.787 1.00 0.00 H new ATOM 0 HA VAL A 19 6.437 -0.950 -7.619 1.00 0.00 H new ATOM 0 HB VAL A 19 4.885 -2.726 -5.747 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.395 -4.482 -7.404 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.412 -3.173 -8.101 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.154 -3.262 -8.453 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.978 -4.024 -5.563 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.826 -2.777 -6.508 1.00 0.00 H new ATOM 0 HG23 VAL A 19 7.154 -2.378 -4.909 1.00 0.00 H new ATOM 280 N ASP A 20 3.692 0.271 -6.671 1.00 0.00 N ATOM 281 CA ASP A 20 2.410 0.807 -7.095 1.00 0.00 C ATOM 282 C ASP A 20 1.446 -0.349 -7.370 1.00 0.00 C ATOM 283 O ASP A 20 1.596 -1.065 -8.358 1.00 0.00 O ATOM 284 CB ASP A 20 2.551 1.621 -8.382 1.00 0.00 C ATOM 285 CG ASP A 20 1.239 1.895 -9.121 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.206 1.995 -8.425 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.300 1.999 -10.365 1.00 0.00 O ATOM 0 H ASP A 20 4.025 0.623 -5.774 1.00 0.00 H new ATOM 0 HA ASP A 20 2.035 1.452 -6.301 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.021 2.575 -8.141 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.227 1.094 -9.055 1.00 0.00 H new ATOM 292 N CYS A 21 0.477 -0.494 -6.478 1.00 0.00 N ATOM 293 CA CYS A 21 -0.512 -1.551 -6.612 1.00 0.00 C ATOM 294 C CYS A 21 -1.483 -1.161 -7.728 1.00 0.00 C ATOM 295 O CYS A 21 -2.175 -2.015 -8.280 1.00 0.00 O ATOM 296 CB CYS A 21 -1.237 -1.818 -5.292 1.00 0.00 C ATOM 297 SG CYS A 21 -1.686 -3.569 -5.003 1.00 0.00 S ATOM 0 H CYS A 21 0.355 0.103 -5.660 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.016 -2.486 -6.873 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.604 -1.480 -4.471 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.145 -1.215 -5.264 1.00 0.00 H new ATOM 302 N GLY A 22 -1.503 0.130 -8.027 1.00 0.00 N ATOM 303 CA GLY A 22 -2.378 0.643 -9.067 1.00 0.00 C ATOM 304 C GLY A 22 -3.846 0.544 -8.648 1.00 0.00 C ATOM 305 O GLY A 22 -4.506 -0.458 -8.918 1.00 0.00 O ATOM 0 H GLY A 22 -0.927 0.835 -7.567 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.126 1.682 -9.279 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.221 0.082 -9.989 1.00 0.00 H new ATOM 309 N TYR A 23 -4.314 1.597 -7.994 1.00 0.00 N ATOM 310 CA TYR A 23 -5.692 1.641 -7.534 1.00 0.00 C ATOM 311 C TYR A 23 -6.306 3.022 -7.773 1.00 0.00 C ATOM 312 O TYR A 23 -5.609 4.034 -7.712 1.00 0.00 O ATOM 313 CB TYR A 23 -5.643 1.370 -6.029 1.00 0.00 C ATOM 314 CG TYR A 23 -5.780 -0.107 -5.658 1.00 0.00 C ATOM 315 CD1 TYR A 23 -6.942 -0.789 -5.957 1.00 0.00 C ATOM 316 CD2 TYR A 23 -4.742 -0.759 -5.023 1.00 0.00 C ATOM 317 CE1 TYR A 23 -7.072 -2.180 -5.607 1.00 0.00 C ATOM 318 CE2 TYR A 23 -4.871 -2.149 -4.674 1.00 0.00 C ATOM 319 CZ TYR A 23 -6.029 -2.792 -4.983 1.00 0.00 C ATOM 320 OH TYR A 23 -6.151 -4.105 -4.653 1.00 0.00 O ATOM 0 H TYR A 23 -3.763 2.426 -7.772 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.299 0.912 -8.070 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.700 1.748 -5.633 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.441 1.932 -5.543 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -7.754 -0.279 -6.454 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.833 -0.226 -4.788 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.976 -2.725 -5.835 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -4.066 -2.670 -4.178 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.329 -4.410 -4.214 1.00 0.00 H new ATOM 330 N PRO A 24 -7.638 3.019 -8.046 1.00 0.00 N ATOM 331 CA PRO A 24 -8.354 4.259 -8.293 1.00 0.00 C ATOM 332 C PRO A 24 -8.587 5.028 -6.991 1.00 0.00 C ATOM 333 O PRO A 24 -7.958 6.058 -6.752 1.00 0.00 O ATOM 334 CB PRO A 24 -9.646 3.839 -8.974 1.00 0.00 C ATOM 335 CG PRO A 24 -9.818 2.360 -8.665 1.00 0.00 C ATOM 336 CD PRO A 24 -8.495 1.840 -8.125 1.00 0.00 C ATOM 0 HA PRO A 24 -7.793 4.949 -8.923 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.491 4.417 -8.600 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.594 4.010 -10.049 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.613 2.213 -7.934 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.105 1.813 -9.563 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.621 1.376 -7.147 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -8.068 1.084 -8.784 1.00 0.00 H new ATOM 344 N HIS A 25 -9.492 4.497 -6.182 1.00 0.00 N ATOM 345 CA HIS A 25 -9.816 5.120 -4.910 1.00 0.00 C ATOM 346 C HIS A 25 -8.911 4.551 -3.815 1.00 0.00 C ATOM 347 O HIS A 25 -9.287 3.608 -3.122 1.00 0.00 O ATOM 348 CB HIS A 25 -11.304 4.961 -4.591 1.00 0.00 C ATOM 349 CG HIS A 25 -11.714 3.546 -4.261 1.00 0.00 C ATOM 350 ND1 HIS A 25 -12.930 3.234 -3.678 1.00 0.00 N ATOM 351 CD2 HIS A 25 -11.058 2.363 -4.440 1.00 0.00 C ATOM 352 CE1 HIS A 25 -12.992 1.921 -3.516 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.831 1.383 -3.988 1.00 0.00 N ATOM 0 H HIS A 25 -10.011 3.642 -6.383 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.629 6.192 -4.968 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.556 5.607 -3.750 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.887 5.308 -5.444 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.077 2.244 -4.875 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.817 1.373 -3.086 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -11.595 0.391 -3.993 1.00 0.00 H new ATOM 362 N VAL A 26 -7.736 5.150 -3.694 1.00 0.00 N ATOM 363 CA VAL A 26 -6.774 4.716 -2.695 1.00 0.00 C ATOM 364 C VAL A 26 -6.883 5.616 -1.463 1.00 0.00 C ATOM 365 O VAL A 26 -6.920 6.839 -1.584 1.00 0.00 O ATOM 366 CB VAL A 26 -5.368 4.695 -3.297 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.250 3.619 -4.379 1.00 0.00 C ATOM 368 CG2 VAL A 26 -4.987 6.070 -3.848 1.00 0.00 C ATOM 0 H VAL A 26 -7.428 5.933 -4.271 1.00 0.00 H new ATOM 0 HA VAL A 26 -6.991 3.697 -2.374 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.667 4.447 -2.500 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.241 3.626 -4.790 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.458 2.641 -3.944 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.967 3.822 -5.174 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.983 6.027 -4.270 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.695 6.360 -4.624 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.011 6.804 -3.043 1.00 0.00 H new ATOM 378 N THR A 27 -6.933 4.975 -0.304 1.00 0.00 N ATOM 379 CA THR A 27 -7.037 5.702 0.950 1.00 0.00 C ATOM 380 C THR A 27 -6.304 4.952 2.064 1.00 0.00 C ATOM 381 O THR A 27 -5.874 3.816 1.873 1.00 0.00 O ATOM 382 CB THR A 27 -8.522 5.927 1.243 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.933 4.727 1.892 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.370 5.972 -0.029 1.00 0.00 C ATOM 0 H THR A 27 -6.903 3.960 -0.207 1.00 0.00 H new ATOM 0 HA THR A 27 -6.552 6.676 0.885 1.00 0.00 H new ATOM 0 HB THR A 27 -8.646 6.859 1.794 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.221 4.932 2.806 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.415 6.134 0.236 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.027 6.787 -0.666 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.273 5.027 -0.564 1.00 0.00 H new ATOM 392 N PRO A 28 -6.182 5.636 3.233 1.00 0.00 N ATOM 393 CA PRO A 28 -5.509 5.046 4.378 1.00 0.00 C ATOM 394 C PRO A 28 -6.390 3.990 5.048 1.00 0.00 C ATOM 395 O PRO A 28 -6.416 3.885 6.273 1.00 0.00 O ATOM 396 CB PRO A 28 -5.188 6.218 5.291 1.00 0.00 C ATOM 397 CG PRO A 28 -6.098 7.353 4.850 1.00 0.00 C ATOM 398 CD PRO A 28 -6.680 6.983 3.495 1.00 0.00 C ATOM 0 HA PRO A 28 -4.600 4.511 4.103 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.365 5.959 6.335 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.139 6.503 5.206 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.894 7.509 5.578 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.539 8.287 4.784 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.770 7.006 3.512 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.359 7.681 2.722 1.00 0.00 H new ATOM 406 N LYS A 29 -7.089 3.234 4.214 1.00 0.00 N ATOM 407 CA LYS A 29 -7.969 2.189 4.711 1.00 0.00 C ATOM 408 C LYS A 29 -8.573 1.432 3.527 1.00 0.00 C ATOM 409 O LYS A 29 -8.651 0.204 3.545 1.00 0.00 O ATOM 410 CB LYS A 29 -9.013 2.775 5.663 1.00 0.00 C ATOM 411 CG LYS A 29 -9.496 1.722 6.662 1.00 0.00 C ATOM 412 CD LYS A 29 -11.016 1.559 6.595 1.00 0.00 C ATOM 413 CE LYS A 29 -11.703 2.360 7.703 1.00 0.00 C ATOM 414 NZ LYS A 29 -13.116 2.626 7.351 1.00 0.00 N ATOM 0 H LYS A 29 -7.064 3.324 3.198 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.406 1.465 5.300 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.586 3.622 6.200 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.860 3.154 5.091 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.015 0.767 6.451 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.202 2.011 7.671 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.378 1.892 5.622 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.277 0.505 6.688 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.654 1.809 8.642 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.177 3.302 7.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.567 3.170 8.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -13.157 3.171 6.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.618 1.724 7.226 1.00 0.00 H new ATOM 428 N GLU A 30 -8.985 2.195 2.525 1.00 0.00 N ATOM 429 CA GLU A 30 -9.580 1.611 1.335 1.00 0.00 C ATOM 430 C GLU A 30 -8.499 0.969 0.462 1.00 0.00 C ATOM 431 O GLU A 30 -8.715 -0.096 -0.115 1.00 0.00 O ATOM 432 CB GLU A 30 -10.370 2.658 0.547 1.00 0.00 C ATOM 433 CG GLU A 30 -10.946 2.058 -0.737 1.00 0.00 C ATOM 434 CD GLU A 30 -12.438 2.372 -0.867 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.747 3.542 -1.180 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.236 1.434 -0.651 1.00 0.00 O ATOM 0 H GLU A 30 -8.918 3.213 2.513 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.279 0.834 1.645 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -11.179 3.049 1.164 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.721 3.499 0.301 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.411 2.454 -1.600 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -10.796 0.978 -0.737 1.00 0.00 H new ATOM 443 N CYS A 31 -7.361 1.643 0.393 1.00 0.00 N ATOM 444 CA CYS A 31 -6.247 1.151 -0.399 1.00 0.00 C ATOM 445 C CYS A 31 -5.659 -0.072 0.306 1.00 0.00 C ATOM 446 O CYS A 31 -5.229 -1.023 -0.346 1.00 0.00 O ATOM 447 CB CYS A 31 -5.195 2.237 -0.632 1.00 0.00 C ATOM 448 SG CYS A 31 -3.504 1.613 -0.947 1.00 0.00 S ATOM 0 H CYS A 31 -7.186 2.526 0.873 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.601 0.863 -1.389 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.505 2.848 -1.480 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.169 2.891 0.240 1.00 0.00 H new ATOM 453 N ASN A 32 -5.657 -0.008 1.630 1.00 0.00 N ATOM 454 CA ASN A 32 -5.129 -1.099 2.431 1.00 0.00 C ATOM 455 C ASN A 32 -6.218 -2.154 2.631 1.00 0.00 C ATOM 456 O ASN A 32 -5.972 -3.201 3.229 1.00 0.00 O ATOM 457 CB ASN A 32 -4.689 -0.606 3.811 1.00 0.00 C ATOM 458 CG ASN A 32 -5.710 -0.993 4.883 1.00 0.00 C ATOM 459 OD1 ASN A 32 -6.863 -0.594 4.851 1.00 0.00 O ATOM 460 ND2 ASN A 32 -5.225 -1.790 5.830 1.00 0.00 N ATOM 0 H ASN A 32 -6.013 0.783 2.168 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.270 -1.517 1.906 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.717 -1.031 4.060 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.568 0.477 3.793 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -5.828 -2.105 6.590 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -4.250 -2.087 5.797 1.00 0.00 H new ATOM 467 N ASN A 33 -7.400 -1.842 2.120 1.00 0.00 N ATOM 468 CA ASN A 33 -8.529 -2.750 2.235 1.00 0.00 C ATOM 469 C ASN A 33 -8.693 -3.521 0.924 1.00 0.00 C ATOM 470 O ASN A 33 -8.986 -4.716 0.935 1.00 0.00 O ATOM 471 CB ASN A 33 -9.827 -1.985 2.499 1.00 0.00 C ATOM 472 CG ASN A 33 -11.044 -2.899 2.343 1.00 0.00 C ATOM 473 OD1 ASN A 33 -11.159 -3.936 2.975 1.00 0.00 O ATOM 474 ND2 ASN A 33 -11.942 -2.458 1.467 1.00 0.00 N ATOM 0 H ASN A 33 -7.601 -0.973 1.625 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.334 -3.427 3.067 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.809 -1.567 3.505 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.906 -1.147 1.807 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.790 -2.997 1.290 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.783 -1.581 0.972 1.00 0.00 H new ATOM 481 N ARG A 34 -8.497 -2.807 -0.174 1.00 0.00 N ATOM 482 CA ARG A 34 -8.619 -3.409 -1.491 1.00 0.00 C ATOM 483 C ARG A 34 -7.670 -4.602 -1.619 1.00 0.00 C ATOM 484 O ARG A 34 -7.949 -5.545 -2.359 1.00 0.00 O ATOM 485 CB ARG A 34 -8.304 -2.395 -2.592 1.00 0.00 C ATOM 486 CG ARG A 34 -9.232 -2.584 -3.794 1.00 0.00 C ATOM 487 CD ARG A 34 -10.696 -2.630 -3.355 1.00 0.00 C ATOM 488 NE ARG A 34 -11.177 -4.030 -3.341 1.00 0.00 N ATOM 489 CZ ARG A 34 -12.460 -4.382 -3.178 1.00 0.00 C ATOM 490 NH1 ARG A 34 -13.398 -3.439 -3.016 1.00 0.00 N ATOM 491 NH2 ARG A 34 -12.804 -5.677 -3.179 1.00 0.00 N ATOM 0 H ARG A 34 -8.254 -1.816 -0.179 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.649 -3.746 -1.607 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.411 -1.383 -2.201 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.267 -2.506 -2.908 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -9.087 -1.768 -4.502 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -8.976 -3.507 -4.314 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -10.801 -2.191 -2.363 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -11.306 -2.034 -4.033 1.00 0.00 H new ATOM 0 HE ARG A 34 -10.489 -4.773 -3.463 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -13.136 -2.453 -3.017 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -14.374 -3.707 -2.892 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -12.090 -6.394 -3.304 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -13.780 -5.945 -3.055 1.00 0.00 H new ATOM 505 N GLY A 35 -6.569 -4.523 -0.888 1.00 0.00 N ATOM 506 CA GLY A 35 -5.577 -5.584 -0.911 1.00 0.00 C ATOM 507 C GLY A 35 -4.200 -5.041 -1.299 1.00 0.00 C ATOM 508 O GLY A 35 -3.725 -5.279 -2.408 1.00 0.00 O ATOM 0 H GLY A 35 -6.341 -3.740 -0.275 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.522 -6.056 0.070 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.880 -6.355 -1.619 1.00 0.00 H new ATOM 512 N CYS A 36 -3.599 -4.320 -0.364 1.00 0.00 N ATOM 513 CA CYS A 36 -2.286 -3.741 -0.594 1.00 0.00 C ATOM 514 C CYS A 36 -1.984 -2.768 0.547 1.00 0.00 C ATOM 515 O CYS A 36 -2.583 -2.856 1.618 1.00 0.00 O ATOM 516 CB CYS A 36 -2.201 -3.060 -1.962 1.00 0.00 C ATOM 517 SG CYS A 36 -0.878 -3.697 -3.055 1.00 0.00 S ATOM 0 H CYS A 36 -3.997 -4.123 0.554 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.534 -4.530 -0.606 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.159 -3.175 -2.469 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.046 -1.992 -1.811 1.00 0.00 H new ATOM 522 N CYS A 37 -1.054 -1.862 0.279 1.00 0.00 N ATOM 523 CA CYS A 37 -0.664 -0.874 1.271 1.00 0.00 C ATOM 524 C CYS A 37 -0.981 0.515 0.714 1.00 0.00 C ATOM 525 O CYS A 37 -1.005 0.711 -0.500 1.00 0.00 O ATOM 526 CB CYS A 37 0.810 -1.012 1.658 1.00 0.00 C ATOM 527 SG CYS A 37 1.126 -2.082 3.108 1.00 0.00 S ATOM 0 H CYS A 37 -0.560 -1.792 -0.610 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.228 -1.034 2.190 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.359 -1.409 0.805 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.212 -0.020 1.862 1.00 0.00 H new ATOM 532 N PHE A 38 -1.216 1.445 1.629 1.00 0.00 N ATOM 533 CA PHE A 38 -1.530 2.810 1.244 1.00 0.00 C ATOM 534 C PHE A 38 -0.474 3.785 1.769 1.00 0.00 C ATOM 535 O PHE A 38 0.409 3.396 2.532 1.00 0.00 O ATOM 536 CB PHE A 38 -2.881 3.153 1.875 1.00 0.00 C ATOM 537 CG PHE A 38 -3.279 4.623 1.734 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.873 5.060 0.591 1.00 0.00 C ATOM 539 CD2 PHE A 38 -3.039 5.494 2.750 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.243 6.425 0.459 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.408 6.859 2.619 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.002 7.295 1.476 1.00 0.00 C ATOM 0 H PHE A 38 -1.195 1.280 2.635 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.555 2.893 0.157 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.652 2.533 1.417 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.852 2.895 2.934 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.063 4.369 -0.217 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.567 5.147 3.658 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.715 6.772 -0.448 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.217 7.550 3.426 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.283 8.333 1.376 1.00 0.00 H new ATOM 552 N ASP A 39 -0.600 5.032 1.340 1.00 0.00 N ATOM 553 CA ASP A 39 0.333 6.065 1.758 1.00 0.00 C ATOM 554 C ASP A 39 -0.089 7.403 1.149 1.00 0.00 C ATOM 555 O ASP A 39 -0.584 7.449 0.024 1.00 0.00 O ATOM 556 CB ASP A 39 1.751 5.753 1.276 1.00 0.00 C ATOM 557 CG ASP A 39 2.782 6.851 1.547 1.00 0.00 C ATOM 558 OD1 ASP A 39 2.872 7.766 0.700 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.457 6.750 2.594 1.00 0.00 O ATOM 0 H ASP A 39 -1.334 5.351 0.707 1.00 0.00 H new ATOM 0 HA ASP A 39 0.323 6.108 2.847 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.087 4.833 1.755 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.720 5.561 0.203 1.00 0.00 H new ATOM 564 N SER A 40 0.121 8.460 1.920 1.00 0.00 N ATOM 565 CA SER A 40 -0.232 9.796 1.471 1.00 0.00 C ATOM 566 C SER A 40 0.905 10.771 1.785 1.00 0.00 C ATOM 567 O SER A 40 0.717 11.986 1.737 1.00 0.00 O ATOM 568 CB SER A 40 -1.532 10.271 2.122 1.00 0.00 C ATOM 569 OG SER A 40 -1.391 10.449 3.529 1.00 0.00 O ATOM 0 H SER A 40 0.531 8.418 2.853 1.00 0.00 H new ATOM 0 HA SER A 40 -0.388 9.764 0.393 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.843 11.212 1.667 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.322 9.546 1.926 1.00 0.00 H new ATOM 0 HG SER A 40 -2.242 10.754 3.907 1.00 0.00 H new ATOM 575 N ARG A 41 2.060 10.202 2.099 1.00 0.00 N ATOM 576 CA ARG A 41 3.227 11.006 2.421 1.00 0.00 C ATOM 577 C ARG A 41 3.565 11.941 1.258 1.00 0.00 C ATOM 578 O ARG A 41 3.752 13.140 1.456 1.00 0.00 O ATOM 579 CB ARG A 41 4.438 10.121 2.724 1.00 0.00 C ATOM 580 CG ARG A 41 5.294 10.726 3.839 1.00 0.00 C ATOM 581 CD ARG A 41 6.508 9.845 4.137 1.00 0.00 C ATOM 582 NE ARG A 41 7.167 10.296 5.383 1.00 0.00 N ATOM 583 CZ ARG A 41 8.164 9.635 5.988 1.00 0.00 C ATOM 584 NH1 ARG A 41 8.622 8.489 5.466 1.00 0.00 N ATOM 585 NH2 ARG A 41 8.702 10.119 7.116 1.00 0.00 N ATOM 0 H ARG A 41 2.212 9.194 2.137 1.00 0.00 H new ATOM 0 HA ARG A 41 2.990 11.595 3.307 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.102 9.127 3.018 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.040 10.001 1.823 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.626 11.722 3.547 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.694 10.841 4.741 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.197 8.805 4.236 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.213 9.889 3.307 1.00 0.00 H new ATOM 0 HE ARG A 41 6.842 11.164 5.808 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.212 8.120 4.608 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.381 7.986 5.926 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.353 10.991 7.514 1.00 0.00 H new ATOM 0 HH22 ARG A 41 9.461 9.616 7.576 1.00 0.00 H new ATOM 599 N ILE A 42 3.632 11.356 0.071 1.00 0.00 N ATOM 600 CA ILE A 42 3.944 12.122 -1.124 1.00 0.00 C ATOM 601 C ILE A 42 3.149 11.561 -2.305 1.00 0.00 C ATOM 602 O ILE A 42 3.073 10.347 -2.487 1.00 0.00 O ATOM 603 CB ILE A 42 5.455 12.155 -1.360 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.145 10.981 -0.663 1.00 0.00 C ATOM 605 CG2 ILE A 42 6.047 13.501 -0.935 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.635 9.644 -1.206 1.00 0.00 C ATOM 0 H ILE A 42 3.476 10.361 -0.089 1.00 0.00 H new ATOM 0 HA ILE A 42 3.642 13.162 -1.000 1.00 0.00 H new ATOM 0 HB ILE A 42 5.636 12.046 -2.429 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.223 11.049 -0.809 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.965 11.034 0.411 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.122 13.498 -1.113 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.585 14.301 -1.514 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.855 13.664 0.126 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.142 8.826 -0.694 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.561 9.568 -1.037 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.839 9.584 -2.275 1.00 0.00 H new ATOM 618 N PRO A 43 2.562 12.497 -3.099 1.00 0.00 N ATOM 619 CA PRO A 43 1.776 12.109 -4.258 1.00 0.00 C ATOM 620 C PRO A 43 2.680 11.653 -5.405 1.00 0.00 C ATOM 621 O PRO A 43 2.339 10.725 -6.137 1.00 0.00 O ATOM 622 CB PRO A 43 0.952 13.339 -4.604 1.00 0.00 C ATOM 623 CG PRO A 43 1.643 14.509 -3.921 1.00 0.00 C ATOM 624 CD PRO A 43 2.631 13.944 -2.914 1.00 0.00 C ATOM 0 HA PRO A 43 1.128 11.255 -4.061 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.907 13.488 -5.683 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.075 13.233 -4.253 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.158 15.129 -4.655 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.912 15.146 -3.423 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.639 14.319 -3.095 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.364 14.226 -1.896 1.00 0.00 H new ATOM 632 N GLY A 44 3.814 12.327 -5.527 1.00 0.00 N ATOM 633 CA GLY A 44 4.769 12.002 -6.572 1.00 0.00 C ATOM 634 C GLY A 44 4.854 10.490 -6.787 1.00 0.00 C ATOM 635 O GLY A 44 4.918 10.023 -7.924 1.00 0.00 O ATOM 0 H GLY A 44 4.093 13.097 -4.919 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.475 12.489 -7.502 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.752 12.391 -6.305 1.00 0.00 H new ATOM 639 N VAL A 45 4.851 9.766 -5.678 1.00 0.00 N ATOM 640 CA VAL A 45 4.926 8.315 -5.731 1.00 0.00 C ATOM 641 C VAL A 45 3.512 7.733 -5.690 1.00 0.00 C ATOM 642 O VAL A 45 2.546 8.456 -5.449 1.00 0.00 O ATOM 643 CB VAL A 45 5.819 7.797 -4.602 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.905 8.815 -4.249 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.989 7.432 -3.369 1.00 0.00 C ATOM 0 H VAL A 45 4.798 10.156 -4.737 1.00 0.00 H new ATOM 0 HA VAL A 45 5.383 7.990 -6.665 1.00 0.00 H new ATOM 0 HB VAL A 45 6.311 6.891 -4.955 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.525 8.421 -3.444 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.525 9.004 -5.125 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.440 9.746 -3.926 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.648 7.067 -2.582 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.456 8.314 -3.015 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.271 6.655 -3.631 1.00 0.00 H new ATOM 655 N PRO A 46 3.433 6.398 -5.935 1.00 0.00 N ATOM 656 CA PRO A 46 2.153 5.711 -5.928 1.00 0.00 C ATOM 657 C PRO A 46 1.643 5.514 -4.499 1.00 0.00 C ATOM 658 O PRO A 46 1.962 4.515 -3.855 1.00 0.00 O ATOM 659 CB PRO A 46 2.406 4.400 -6.655 1.00 0.00 C ATOM 660 CG PRO A 46 3.912 4.195 -6.631 1.00 0.00 C ATOM 661 CD PRO A 46 4.555 5.511 -6.224 1.00 0.00 C ATOM 0 HA PRO A 46 1.367 6.281 -6.424 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.891 3.575 -6.163 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.034 4.443 -7.679 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.179 3.406 -5.928 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.270 3.882 -7.612 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.196 5.385 -5.351 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.180 5.910 -7.023 1.00 0.00 H new ATOM 669 N TRP A 47 0.860 6.481 -4.045 1.00 0.00 N ATOM 670 CA TRP A 47 0.304 6.427 -2.704 1.00 0.00 C ATOM 671 C TRP A 47 0.103 4.955 -2.335 1.00 0.00 C ATOM 672 O TRP A 47 0.633 4.487 -1.328 1.00 0.00 O ATOM 673 CB TRP A 47 -0.984 7.247 -2.611 1.00 0.00 C ATOM 674 CG TRP A 47 -0.760 8.719 -2.259 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.332 9.464 -2.482 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.699 9.600 -1.607 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.165 10.755 -2.024 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.109 10.841 -1.475 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.004 9.357 -1.145 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.749 11.935 -0.882 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.631 10.461 -0.554 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.051 11.716 -0.414 1.00 0.00 C ATOM 0 H TRP A 47 0.597 7.307 -4.582 1.00 0.00 H new ATOM 0 HA TRP A 47 0.988 6.877 -1.984 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.510 7.188 -3.564 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.634 6.799 -1.860 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.229 9.100 -2.960 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.851 11.508 -2.078 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.485 8.395 -1.238 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.265 12.896 -0.790 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.636 10.328 -0.181 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.602 12.519 0.054 1.00 0.00 H new ATOM 693 N CYS A 48 -0.662 4.268 -3.170 1.00 0.00 N ATOM 694 CA CYS A 48 -0.939 2.860 -2.944 1.00 0.00 C ATOM 695 C CYS A 48 0.148 2.038 -3.640 1.00 0.00 C ATOM 696 O CYS A 48 0.300 2.109 -4.858 1.00 0.00 O ATOM 697 CB CYS A 48 -2.340 2.475 -3.423 1.00 0.00 C ATOM 698 SG CYS A 48 -3.037 0.977 -2.636 1.00 0.00 S ATOM 0 H CYS A 48 -1.099 4.660 -4.004 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.922 2.651 -1.874 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.014 3.312 -3.239 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.310 2.321 -4.502 1.00 0.00 H new ATOM 703 N PHE A 49 0.876 1.278 -2.836 1.00 0.00 N ATOM 704 CA PHE A 49 1.945 0.444 -3.359 1.00 0.00 C ATOM 705 C PHE A 49 1.986 -0.908 -2.644 1.00 0.00 C ATOM 706 O PHE A 49 1.363 -1.079 -1.597 1.00 0.00 O ATOM 707 CB PHE A 49 3.258 1.185 -3.100 1.00 0.00 C ATOM 708 CG PHE A 49 3.391 1.738 -1.679 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.616 0.892 -0.639 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.283 3.076 -1.458 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.740 1.406 0.680 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.406 3.589 -0.139 1.00 0.00 C ATOM 713 CZ PHE A 49 3.632 2.743 0.901 1.00 0.00 C ATOM 0 H PHE A 49 0.747 1.222 -1.826 1.00 0.00 H new ATOM 0 HA PHE A 49 1.786 0.258 -4.421 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.090 0.508 -3.295 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.345 2.008 -3.809 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.700 -0.170 -0.815 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.104 3.748 -2.285 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.920 0.735 1.507 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.320 4.651 0.038 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.726 3.133 1.904 1.00 0.00 H new ATOM 723 N LYS A 50 2.726 -1.833 -3.237 1.00 0.00 N ATOM 724 CA LYS A 50 2.857 -3.164 -2.670 1.00 0.00 C ATOM 725 C LYS A 50 3.625 -3.078 -1.349 1.00 0.00 C ATOM 726 O LYS A 50 4.267 -2.068 -1.065 1.00 0.00 O ATOM 727 CB LYS A 50 3.485 -4.120 -3.685 1.00 0.00 C ATOM 728 CG LYS A 50 2.772 -4.030 -5.037 1.00 0.00 C ATOM 729 CD LYS A 50 3.322 -5.069 -6.017 1.00 0.00 C ATOM 730 CE LYS A 50 2.530 -6.375 -5.933 1.00 0.00 C ATOM 731 NZ LYS A 50 2.641 -7.130 -7.201 1.00 0.00 N ATOM 0 H LYS A 50 3.241 -1.687 -4.105 1.00 0.00 H new ATOM 0 HA LYS A 50 1.875 -3.579 -2.442 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.541 -3.881 -3.810 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.432 -5.142 -3.309 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.702 -4.186 -4.899 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.898 -3.030 -5.453 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.276 -4.676 -7.033 1.00 0.00 H new ATOM 0 HD3 LYS A 50 4.372 -5.262 -5.797 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.903 -6.981 -5.108 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.483 -6.159 -5.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 2.098 -8.014 -7.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.263 -6.555 -7.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 3.640 -7.352 -7.387 1.00 0.00 H new ATOM 745 N PRO A 51 3.531 -4.179 -0.557 1.00 0.00 N ATOM 746 CA PRO A 51 4.210 -4.238 0.727 1.00 0.00 C ATOM 747 C PRO A 51 5.713 -4.455 0.543 1.00 0.00 C ATOM 748 O PRO A 51 6.131 -5.425 -0.088 1.00 0.00 O ATOM 749 CB PRO A 51 3.533 -5.372 1.478 1.00 0.00 C ATOM 750 CG PRO A 51 2.823 -6.205 0.424 1.00 0.00 C ATOM 751 CD PRO A 51 2.780 -5.394 -0.861 1.00 0.00 C ATOM 0 HA PRO A 51 4.133 -3.306 1.287 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.263 -5.971 2.022 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.826 -4.987 2.213 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.349 -7.146 0.264 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.814 -6.455 0.751 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.230 -5.941 -1.690 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.755 -5.164 -1.150 1.00 0.00 H new ATOM 759 N LEU A 52 6.485 -3.536 1.104 1.00 0.00 N ATOM 760 CA LEU A 52 7.933 -3.615 1.010 1.00 0.00 C ATOM 761 C LEU A 52 8.362 -5.083 1.043 1.00 0.00 C ATOM 762 O LEU A 52 7.881 -5.856 1.870 1.00 0.00 O ATOM 763 CB LEU A 52 8.588 -2.758 2.095 1.00 0.00 C ATOM 764 CG LEU A 52 10.067 -3.038 2.369 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.701 -1.900 3.172 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.252 -4.394 3.053 1.00 0.00 C ATOM 0 H LEU A 52 6.135 -2.732 1.626 1.00 0.00 H new ATOM 0 HA LEU A 52 8.276 -3.203 0.061 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.483 -1.710 1.815 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.034 -2.897 3.024 1.00 0.00 H new ATOM 0 HG LEU A 52 10.588 -3.087 1.413 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.752 -2.124 3.353 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.620 -0.969 2.610 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.183 -1.795 4.125 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.312 -4.568 3.236 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.714 -4.400 4.001 1.00 0.00 H new ATOM 0 HD23 LEU A 52 9.861 -5.182 2.410 1.00 0.00 H new ATOM 778 N GLN A 53 9.263 -5.424 0.133 1.00 0.00 N ATOM 779 CA GLN A 53 9.763 -6.785 0.048 1.00 0.00 C ATOM 780 C GLN A 53 10.588 -7.127 1.290 1.00 0.00 C ATOM 781 O GLN A 53 11.806 -7.278 1.208 1.00 0.00 O ATOM 782 CB GLN A 53 10.583 -6.989 -1.228 1.00 0.00 C ATOM 783 CG GLN A 53 11.704 -5.953 -1.331 1.00 0.00 C ATOM 784 CD GLN A 53 11.478 -5.018 -2.521 1.00 0.00 C ATOM 785 OE1 GLN A 53 11.561 -5.407 -3.674 1.00 0.00 O ATOM 786 NE2 GLN A 53 11.188 -3.766 -2.177 1.00 0.00 N ATOM 0 H GLN A 53 9.660 -4.781 -0.552 1.00 0.00 H new ATOM 0 HA GLN A 53 8.910 -7.462 0.005 1.00 0.00 H new ATOM 0 HB2 GLN A 53 11.009 -7.992 -1.234 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.932 -6.913 -2.099 1.00 0.00 H new ATOM 0 HG2 GLN A 53 11.752 -5.371 -0.411 1.00 0.00 H new ATOM 0 HG3 GLN A 53 12.663 -6.459 -1.439 1.00 0.00 H new ATOM 0 HE21 GLN A 53 11.134 -3.507 -1.192 1.00 0.00 H new ATOM 0 HE22 GLN A 53 11.019 -3.065 -2.898 1.00 0.00 H new