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= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ -165:sc= 0.428 (180deg=0.343) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= -10.2! C(o=-10!,f=-7.7!) USER MOD Single : A 27 THR OG1 : rot 110:sc= -0.365 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.846 X(o=-0.85,f=-0.68) USER MOD Single : A 33 ASN : amide:sc= -1.39 X(o=-1.4,f=-1.8!) 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= -0.17 X(o=-0.17,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.451 -2.955 6.767 1.00 0.00 N ATOM 130 CA GLN A 10 5.132 -3.510 5.463 1.00 0.00 C ATOM 131 C GLN A 10 5.003 -2.392 4.426 1.00 0.00 C ATOM 132 O GLN A 10 5.299 -2.595 3.249 1.00 0.00 O ATOM 133 CB GLN A 10 3.855 -4.352 5.523 1.00 0.00 C ATOM 134 CG GLN A 10 3.961 -5.576 4.611 1.00 0.00 C ATOM 135 CD GLN A 10 4.180 -6.851 5.427 1.00 0.00 C ATOM 136 OE1 GLN A 10 5.295 -7.243 5.729 1.00 0.00 O ATOM 137 NE2 GLN A 10 3.055 -7.474 5.768 1.00 0.00 N ATOM 0 HA GLN A 10 5.948 -4.167 5.160 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.675 -4.673 6.549 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.001 -3.745 5.224 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.052 -5.672 4.018 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.786 -5.442 3.911 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.154 -7.092 5.482 1.00 0.00 H new ATOM 0 HE22 GLN A 10 3.094 -8.334 6.315 1.00 0.00 H new ATOM 146 N CYS A 11 4.561 -1.237 4.901 1.00 0.00 N ATOM 147 CA CYS A 11 4.389 -0.087 4.030 1.00 0.00 C ATOM 148 C CYS A 11 5.362 1.006 4.480 1.00 0.00 C ATOM 149 O CYS A 11 4.975 2.164 4.626 1.00 0.00 O ATOM 150 CB CYS A 11 2.941 0.406 4.022 1.00 0.00 C ATOM 151 SG CYS A 11 1.704 -0.839 4.541 1.00 0.00 S ATOM 0 H CYS A 11 4.317 -1.073 5.878 1.00 0.00 H new ATOM 0 HA CYS A 11 4.612 -0.370 3.001 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.863 1.271 4.680 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.693 0.747 3.017 1.00 0.00 H new ATOM 156 N ALA A 12 6.605 0.598 4.687 1.00 0.00 N ATOM 157 CA ALA A 12 7.636 1.528 5.117 1.00 0.00 C ATOM 158 C ALA A 12 8.659 1.704 3.994 1.00 0.00 C ATOM 159 O ALA A 12 9.863 1.598 4.223 1.00 0.00 O ATOM 160 CB ALA A 12 8.273 1.020 6.412 1.00 0.00 C ATOM 0 H ALA A 12 6.922 -0.364 4.565 1.00 0.00 H new ATOM 0 HA ALA A 12 7.206 2.507 5.327 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.046 1.717 6.735 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.510 0.941 7.186 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.717 0.040 6.239 1.00 0.00 H new ATOM 166 N VAL A 13 8.142 1.971 2.803 1.00 0.00 N ATOM 167 CA VAL A 13 8.996 2.163 1.643 1.00 0.00 C ATOM 168 C VAL A 13 9.424 3.630 1.567 1.00 0.00 C ATOM 169 O VAL A 13 8.685 4.518 1.989 1.00 0.00 O ATOM 170 CB VAL A 13 8.278 1.684 0.380 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.250 0.982 -0.571 1.00 0.00 C ATOM 172 CG2 VAL A 13 7.100 0.772 0.731 1.00 0.00 C ATOM 0 H VAL A 13 7.143 2.059 2.617 1.00 0.00 H new ATOM 0 HA VAL A 13 9.902 1.564 1.733 1.00 0.00 H new ATOM 0 HB VAL A 13 7.882 2.561 -0.133 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.714 0.651 -1.461 1.00 0.00 H new ATOM 0 HG12 VAL A 13 10.040 1.675 -0.860 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.689 0.119 -0.071 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.607 0.446 -0.185 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.464 -0.098 1.277 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.389 1.318 1.351 1.00 0.00 H new ATOM 182 N PRO A 14 10.647 3.844 1.013 1.00 0.00 N ATOM 183 CA PRO A 14 11.182 5.188 0.877 1.00 0.00 C ATOM 184 C PRO A 14 10.495 5.939 -0.265 1.00 0.00 C ATOM 185 O PRO A 14 10.835 7.085 -0.553 1.00 0.00 O ATOM 186 CB PRO A 14 12.673 4.997 0.650 1.00 0.00 C ATOM 187 CG PRO A 14 12.845 3.554 0.205 1.00 0.00 C ATOM 188 CD PRO A 14 11.550 2.816 0.503 1.00 0.00 C ATOM 0 HA PRO A 14 11.002 5.803 1.759 1.00 0.00 H new ATOM 0 HB2 PRO A 14 13.044 5.686 -0.108 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.235 5.194 1.563 1.00 0.00 H new ATOM 0 HG2 PRO A 14 13.074 3.508 -0.860 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.679 3.089 0.731 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.147 2.345 -0.394 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.705 2.025 1.237 1.00 0.00 H new ATOM 196 N ALA A 15 9.541 5.261 -0.886 1.00 0.00 N ATOM 197 CA ALA A 15 8.803 5.850 -1.991 1.00 0.00 C ATOM 198 C ALA A 15 9.541 5.565 -3.301 1.00 0.00 C ATOM 199 O ALA A 15 8.945 5.612 -4.376 1.00 0.00 O ATOM 200 CB ALA A 15 8.617 7.347 -1.740 1.00 0.00 C ATOM 0 H ALA A 15 9.262 4.310 -0.645 1.00 0.00 H new ATOM 0 HA ALA A 15 7.810 5.407 -2.069 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.064 7.789 -2.569 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.062 7.494 -0.813 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.593 7.826 -1.659 1.00 0.00 H new ATOM 206 N LYS A 16 10.827 5.276 -3.167 1.00 0.00 N ATOM 207 CA LYS A 16 11.653 4.984 -4.327 1.00 0.00 C ATOM 208 C LYS A 16 11.665 3.474 -4.571 1.00 0.00 C ATOM 209 O LYS A 16 12.453 2.978 -5.375 1.00 0.00 O ATOM 210 CB LYS A 16 13.047 5.591 -4.159 1.00 0.00 C ATOM 211 CG LYS A 16 13.778 4.964 -2.970 1.00 0.00 C ATOM 212 CD LYS A 16 14.140 3.505 -3.256 1.00 0.00 C ATOM 213 CE LYS A 16 15.373 3.079 -2.457 1.00 0.00 C ATOM 214 NZ LYS A 16 15.549 1.611 -2.518 1.00 0.00 N ATOM 0 H LYS A 16 11.317 5.238 -2.273 1.00 0.00 H new ATOM 0 HA LYS A 16 11.234 5.449 -5.220 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.627 5.437 -5.069 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.963 6.668 -4.012 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.683 5.532 -2.755 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.149 5.019 -2.082 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.298 2.861 -3.002 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.330 3.376 -4.321 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.259 3.574 -2.854 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.268 3.396 -1.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.220 1.311 -1.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 14.632 1.145 -2.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 15.919 1.344 -3.453 1.00 0.00 H new ATOM 228 N ASP A 17 10.783 2.784 -3.863 1.00 0.00 N ATOM 229 CA ASP A 17 10.683 1.341 -3.992 1.00 0.00 C ATOM 230 C ASP A 17 9.209 0.944 -4.099 1.00 0.00 C ATOM 231 O ASP A 17 8.860 -0.220 -3.906 1.00 0.00 O ATOM 232 CB ASP A 17 11.275 0.635 -2.771 1.00 0.00 C ATOM 233 CG ASP A 17 12.488 -0.251 -3.060 1.00 0.00 C ATOM 234 OD1 ASP A 17 12.561 -0.757 -4.200 1.00 0.00 O ATOM 235 OD2 ASP A 17 13.315 -0.401 -2.135 1.00 0.00 O ATOM 0 H ASP A 17 10.131 3.199 -3.197 1.00 0.00 H new ATOM 0 HA ASP A 17 11.236 1.044 -4.883 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.561 1.389 -2.038 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.498 0.023 -2.312 1.00 0.00 H new ATOM 240 N ARG A 18 8.383 1.933 -4.407 1.00 0.00 N ATOM 241 CA ARG A 18 6.955 1.702 -4.542 1.00 0.00 C ATOM 242 C ARG A 18 6.654 1.002 -5.869 1.00 0.00 C ATOM 243 O ARG A 18 6.898 1.559 -6.938 1.00 0.00 O ATOM 244 CB ARG A 18 6.176 3.017 -4.479 1.00 0.00 C ATOM 245 CG ARG A 18 6.678 3.897 -3.332 1.00 0.00 C ATOM 246 CD ARG A 18 6.407 3.239 -1.978 1.00 0.00 C ATOM 247 NE ARG A 18 6.454 4.256 -0.903 1.00 0.00 N ATOM 248 CZ ARG A 18 5.595 5.279 -0.798 1.00 0.00 C ATOM 249 NH1 ARG A 18 4.617 5.427 -1.702 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.714 6.153 0.210 1.00 0.00 N ATOM 0 H ARG A 18 8.676 2.897 -4.567 1.00 0.00 H new ATOM 0 HA ARG A 18 6.642 1.067 -3.713 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.279 3.551 -5.424 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.114 2.809 -4.345 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.747 4.075 -3.446 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.187 4.869 -3.373 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.431 2.754 -1.989 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.147 2.462 -1.787 1.00 0.00 H new ATOM 0 HE ARG A 18 7.186 4.173 -0.198 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.527 4.761 -2.469 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.963 6.205 -1.623 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.459 6.040 0.898 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.060 6.932 0.290 1.00 0.00 H new ATOM 264 N VAL A 19 6.128 -0.209 -5.757 1.00 0.00 N ATOM 265 CA VAL A 19 5.791 -0.991 -6.934 1.00 0.00 C ATOM 266 C VAL A 19 4.432 -0.537 -7.470 1.00 0.00 C ATOM 267 O VAL A 19 4.026 -0.937 -8.561 1.00 0.00 O ATOM 268 CB VAL A 19 5.834 -2.484 -6.601 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.428 -3.327 -7.811 1.00 0.00 C ATOM 270 CG2 VAL A 19 7.217 -2.891 -6.087 1.00 0.00 C ATOM 0 H VAL A 19 5.927 -0.668 -4.868 1.00 0.00 H new ATOM 0 HA VAL A 19 6.524 -0.827 -7.724 1.00 0.00 H new ATOM 0 HB VAL A 19 5.113 -2.671 -5.806 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.467 -4.384 -7.548 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.414 -3.065 -8.113 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.114 -3.133 -8.636 1.00 0.00 H new ATOM 0 HG21 VAL A 19 7.221 -3.957 -5.858 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.965 -2.682 -6.851 1.00 0.00 H new ATOM 0 HG23 VAL A 19 7.451 -2.325 -5.185 1.00 0.00 H new ATOM 280 N ASP A 20 3.766 0.292 -6.680 1.00 0.00 N ATOM 281 CA ASP A 20 2.461 0.804 -7.061 1.00 0.00 C ATOM 282 C ASP A 20 1.505 -0.368 -7.292 1.00 0.00 C ATOM 283 O ASP A 20 1.705 -1.166 -8.206 1.00 0.00 O ATOM 284 CB ASP A 20 2.544 1.609 -8.360 1.00 0.00 C ATOM 285 CG ASP A 20 1.202 1.865 -9.049 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.275 2.311 -8.338 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.133 1.608 -10.270 1.00 0.00 O ATOM 0 H ASP A 20 4.106 0.622 -5.777 1.00 0.00 H new ATOM 0 HA ASP A 20 2.104 1.449 -6.258 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.014 2.569 -8.146 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.198 1.082 -9.055 1.00 0.00 H new ATOM 292 N CYS A 21 0.487 -0.434 -6.446 1.00 0.00 N ATOM 293 CA CYS A 21 -0.500 -1.495 -6.546 1.00 0.00 C ATOM 294 C CYS A 21 -1.484 -1.133 -7.661 1.00 0.00 C ATOM 295 O CYS A 21 -2.202 -1.995 -8.165 1.00 0.00 O ATOM 296 CB CYS A 21 -1.211 -1.734 -5.213 1.00 0.00 C ATOM 297 SG CYS A 21 -1.593 -3.486 -4.849 1.00 0.00 S ATOM 0 H CYS A 21 0.325 0.230 -5.689 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.004 -2.434 -6.791 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.589 -1.338 -4.410 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.141 -1.165 -5.206 1.00 0.00 H new ATOM 302 N GLY A 22 -1.486 0.145 -8.012 1.00 0.00 N ATOM 303 CA GLY A 22 -2.370 0.632 -9.058 1.00 0.00 C ATOM 304 C GLY A 22 -3.835 0.524 -8.631 1.00 0.00 C ATOM 305 O GLY A 22 -4.484 -0.491 -8.879 1.00 0.00 O ATOM 0 H GLY A 22 -0.890 0.858 -7.591 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.130 1.670 -9.288 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.210 0.058 -9.971 1.00 0.00 H new ATOM 309 N TYR A 23 -4.313 1.584 -7.997 1.00 0.00 N ATOM 310 CA TYR A 23 -5.690 1.621 -7.534 1.00 0.00 C ATOM 311 C TYR A 23 -6.314 2.997 -7.777 1.00 0.00 C ATOM 312 O TYR A 23 -5.623 4.014 -7.722 1.00 0.00 O ATOM 313 CB TYR A 23 -5.636 1.358 -6.028 1.00 0.00 C ATOM 314 CG TYR A 23 -5.765 -0.118 -5.649 1.00 0.00 C ATOM 315 CD1 TYR A 23 -6.916 -0.813 -5.961 1.00 0.00 C ATOM 316 CD2 TYR A 23 -4.730 -0.756 -4.995 1.00 0.00 C ATOM 317 CE1 TYR A 23 -7.038 -2.203 -5.605 1.00 0.00 C ATOM 318 CE2 TYR A 23 -4.852 -2.146 -4.639 1.00 0.00 C ATOM 319 CZ TYR A 23 -6.000 -2.801 -4.961 1.00 0.00 C ATOM 320 OH TYR A 23 -6.115 -4.113 -4.624 1.00 0.00 O ATOM 0 H TYR A 23 -3.772 2.424 -7.793 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.293 0.885 -8.066 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.694 1.742 -5.636 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.435 1.918 -5.543 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -7.726 -0.314 -6.473 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.829 -0.213 -4.750 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.933 -2.758 -5.844 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -4.050 -2.657 -4.128 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.298 -4.407 -4.170 1.00 0.00 H new ATOM 330 N PRO A 24 -7.646 2.985 -8.047 1.00 0.00 N ATOM 331 CA PRO A 24 -8.371 4.219 -8.299 1.00 0.00 C ATOM 332 C PRO A 24 -8.606 4.991 -6.999 1.00 0.00 C ATOM 333 O PRO A 24 -8.000 6.038 -6.776 1.00 0.00 O ATOM 334 CB PRO A 24 -9.661 3.787 -8.975 1.00 0.00 C ATOM 335 CG PRO A 24 -9.823 2.309 -8.660 1.00 0.00 C ATOM 336 CD PRO A 24 -8.496 1.800 -8.120 1.00 0.00 C ATOM 0 HA PRO A 24 -7.817 4.910 -8.934 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.509 4.361 -8.601 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.613 3.954 -10.051 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.616 2.159 -7.927 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.108 1.757 -9.555 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.618 1.339 -7.140 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -8.065 1.044 -8.776 1.00 0.00 H new ATOM 344 N HIS A 25 -9.488 4.445 -6.175 1.00 0.00 N ATOM 345 CA HIS A 25 -9.812 5.069 -4.904 1.00 0.00 C ATOM 346 C HIS A 25 -8.899 4.510 -3.811 1.00 0.00 C ATOM 347 O HIS A 25 -9.260 3.557 -3.122 1.00 0.00 O ATOM 348 CB HIS A 25 -11.297 4.902 -4.578 1.00 0.00 C ATOM 349 CG HIS A 25 -11.700 3.482 -4.262 1.00 0.00 C ATOM 350 ND1 HIS A 25 -12.926 3.156 -3.708 1.00 0.00 N ATOM 351 CD2 HIS A 25 -11.029 2.306 -4.427 1.00 0.00 C ATOM 352 CE1 HIS A 25 -12.979 1.842 -3.551 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.801 1.317 -3.997 1.00 0.00 N ATOM 0 H HIS A 25 -9.989 3.576 -6.363 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.633 6.142 -4.966 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.546 5.537 -3.728 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.886 5.256 -5.424 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.036 2.198 -4.838 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.808 1.284 -3.142 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -11.555 0.327 -3.999 1.00 0.00 H new ATOM 362 N VAL A 26 -7.733 5.127 -3.685 1.00 0.00 N ATOM 363 CA VAL A 26 -6.765 4.703 -2.688 1.00 0.00 C ATOM 364 C VAL A 26 -6.873 5.610 -1.461 1.00 0.00 C ATOM 365 O VAL A 26 -6.884 6.834 -1.588 1.00 0.00 O ATOM 366 CB VAL A 26 -5.361 4.683 -3.296 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.245 3.602 -4.372 1.00 0.00 C ATOM 368 CG2 VAL A 26 -4.987 6.057 -3.855 1.00 0.00 C ATOM 0 H VAL A 26 -7.437 5.918 -4.257 1.00 0.00 H new ATOM 0 HA VAL A 26 -6.976 3.685 -2.359 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.655 4.441 -2.502 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.237 3.609 -4.788 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.449 2.626 -3.931 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.966 3.799 -5.165 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.985 6.016 -4.281 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.699 6.341 -4.630 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.010 6.795 -3.053 1.00 0.00 H new ATOM 378 N THR A 27 -6.950 4.976 -0.300 1.00 0.00 N ATOM 379 CA THR A 27 -7.056 5.711 0.949 1.00 0.00 C ATOM 380 C THR A 27 -6.295 4.986 2.061 1.00 0.00 C ATOM 381 O THR A 27 -5.819 3.869 1.866 1.00 0.00 O ATOM 382 CB THR A 27 -8.542 5.906 1.257 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.912 4.718 1.951 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.409 5.888 -0.003 1.00 0.00 C ATOM 0 H THR A 27 -6.941 3.961 -0.198 1.00 0.00 H new ATOM 0 HA THR A 27 -6.593 6.695 0.870 1.00 0.00 H new ATOM 0 HB THR A 27 -8.683 6.852 1.780 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.085 4.929 2.892 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.454 6.030 0.272 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.097 6.691 -0.671 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.295 4.930 -0.510 1.00 0.00 H new ATOM 392 N PRO A 28 -6.201 5.670 3.233 1.00 0.00 N ATOM 393 CA PRO A 28 -5.506 5.103 4.376 1.00 0.00 C ATOM 394 C PRO A 28 -6.344 4.010 5.041 1.00 0.00 C ATOM 395 O PRO A 28 -6.382 3.911 6.266 1.00 0.00 O ATOM 396 CB PRO A 28 -5.232 6.283 5.294 1.00 0.00 C ATOM 397 CG PRO A 28 -6.186 7.383 4.856 1.00 0.00 C ATOM 398 CD PRO A 28 -6.752 6.995 3.499 1.00 0.00 C ATOM 0 HA PRO A 28 -4.576 4.606 4.099 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.399 6.013 6.337 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.195 6.609 5.211 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.988 7.505 5.584 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.665 8.338 4.793 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.842 6.975 3.516 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.458 7.708 2.729 1.00 0.00 H new ATOM 406 N LYS A 29 -6.996 3.217 4.203 1.00 0.00 N ATOM 407 CA LYS A 29 -7.832 2.135 4.695 1.00 0.00 C ATOM 408 C LYS A 29 -8.418 1.369 3.507 1.00 0.00 C ATOM 409 O LYS A 29 -8.360 0.141 3.466 1.00 0.00 O ATOM 410 CB LYS A 29 -8.888 2.671 5.663 1.00 0.00 C ATOM 411 CG LYS A 29 -9.283 1.606 6.688 1.00 0.00 C ATOM 412 CD LYS A 29 -10.202 0.555 6.062 1.00 0.00 C ATOM 413 CE LYS A 29 -11.598 0.606 6.687 1.00 0.00 C ATOM 414 NZ LYS A 29 -11.702 -0.362 7.802 1.00 0.00 N ATOM 0 H LYS A 29 -6.962 3.302 3.187 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.237 1.425 5.270 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.502 3.551 6.178 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.769 2.989 5.106 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.387 1.124 7.080 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.786 2.078 7.532 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.274 0.723 4.988 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.773 -0.437 6.201 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.803 1.613 7.051 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.350 0.381 5.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.655 -0.315 8.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.527 -1.323 7.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.997 -0.129 8.531 1.00 0.00 H new ATOM 428 N GLU A 30 -8.968 2.126 2.569 1.00 0.00 N ATOM 429 CA GLU A 30 -9.564 1.534 1.383 1.00 0.00 C ATOM 430 C GLU A 30 -8.482 0.904 0.504 1.00 0.00 C ATOM 431 O GLU A 30 -8.676 -0.181 -0.044 1.00 0.00 O ATOM 432 CB GLU A 30 -10.373 2.570 0.600 1.00 0.00 C ATOM 433 CG GLU A 30 -10.866 1.992 -0.727 1.00 0.00 C ATOM 434 CD GLU A 30 -12.371 2.211 -0.896 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.749 3.374 -1.157 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.109 1.212 -0.759 1.00 0.00 O ATOM 0 H GLU A 30 -9.014 3.144 2.606 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.251 0.749 1.699 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -11.224 2.898 1.196 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.758 3.450 0.411 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.332 2.462 -1.553 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -10.643 0.926 -0.768 1.00 0.00 H new ATOM 443 N CYS A 31 -7.367 1.610 0.396 1.00 0.00 N ATOM 444 CA CYS A 31 -6.254 1.134 -0.408 1.00 0.00 C ATOM 445 C CYS A 31 -5.673 -0.111 0.265 1.00 0.00 C ATOM 446 O CYS A 31 -5.312 -1.075 -0.409 1.00 0.00 O ATOM 447 CB CYS A 31 -5.195 2.220 -0.610 1.00 0.00 C ATOM 448 SG CYS A 31 -3.499 1.595 -0.890 1.00 0.00 S ATOM 0 H CYS A 31 -7.210 2.509 0.852 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.608 0.875 -1.406 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.485 2.837 -1.461 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.188 2.868 0.266 1.00 0.00 H new ATOM 453 N ASN A 32 -5.602 -0.051 1.587 1.00 0.00 N ATOM 454 CA ASN A 32 -5.072 -1.162 2.359 1.00 0.00 C ATOM 455 C ASN A 32 -6.166 -2.214 2.549 1.00 0.00 C ATOM 456 O ASN A 32 -5.906 -3.299 3.068 1.00 0.00 O ATOM 457 CB ASN A 32 -4.614 -0.701 3.744 1.00 0.00 C ATOM 458 CG ASN A 32 -4.498 -1.885 4.706 1.00 0.00 C ATOM 459 OD1 ASN A 32 -3.696 -2.786 4.529 1.00 0.00 O ATOM 460 ND2 ASN A 32 -5.343 -1.833 5.732 1.00 0.00 N ATOM 0 H ASN A 32 -5.903 0.750 2.143 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.221 -1.574 1.816 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.650 -0.198 3.663 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.322 0.027 4.141 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -5.344 -2.577 6.430 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -5.990 -1.049 5.821 1.00 0.00 H new ATOM 467 N ASN A 33 -7.367 -1.857 2.119 1.00 0.00 N ATOM 468 CA ASN A 33 -8.502 -2.757 2.235 1.00 0.00 C ATOM 469 C ASN A 33 -8.665 -3.536 0.929 1.00 0.00 C ATOM 470 O ASN A 33 -8.993 -4.722 0.946 1.00 0.00 O ATOM 471 CB ASN A 33 -9.796 -1.981 2.487 1.00 0.00 C ATOM 472 CG ASN A 33 -11.011 -2.911 2.440 1.00 0.00 C ATOM 473 OD1 ASN A 33 -10.895 -4.125 2.417 1.00 0.00 O ATOM 474 ND2 ASN A 33 -12.178 -2.275 2.425 1.00 0.00 N ATOM 0 H ASN A 33 -7.579 -0.956 1.690 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.315 -3.429 3.072 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.747 -1.490 3.459 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.905 -1.196 1.739 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -13.048 -2.806 2.392 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -12.204 -1.256 2.446 1.00 0.00 H new ATOM 481 N ARG A 34 -8.428 -2.839 -0.173 1.00 0.00 N ATOM 482 CA ARG A 34 -8.544 -3.451 -1.485 1.00 0.00 C ATOM 483 C ARG A 34 -7.579 -4.632 -1.608 1.00 0.00 C ATOM 484 O ARG A 34 -7.821 -5.559 -2.379 1.00 0.00 O ATOM 485 CB ARG A 34 -8.245 -2.439 -2.593 1.00 0.00 C ATOM 486 CG ARG A 34 -9.177 -2.645 -3.790 1.00 0.00 C ATOM 487 CD ARG A 34 -10.637 -2.726 -3.340 1.00 0.00 C ATOM 488 NE ARG A 34 -11.090 -4.135 -3.343 1.00 0.00 N ATOM 489 CZ ARG A 34 -12.368 -4.513 -3.206 1.00 0.00 C ATOM 490 NH1 ARG A 34 -13.328 -3.590 -3.054 1.00 0.00 N ATOM 491 NH2 ARG A 34 -12.687 -5.815 -3.220 1.00 0.00 N ATOM 0 H ARG A 34 -8.156 -1.856 -0.184 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.570 -3.803 -1.597 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.362 -1.426 -2.207 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.208 -2.541 -2.913 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -9.055 -1.823 -4.496 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -8.903 -3.560 -4.315 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -10.742 -2.304 -2.341 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -11.265 -2.132 -4.005 1.00 0.00 H new ATOM 0 HE ARG A 34 -10.385 -4.864 -3.456 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -13.086 -2.599 -3.043 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -14.301 -3.878 -2.950 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -11.957 -6.518 -3.335 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -13.660 -6.103 -3.116 1.00 0.00 H new ATOM 505 N GLY A 35 -6.505 -4.559 -0.836 1.00 0.00 N ATOM 506 CA GLY A 35 -5.502 -5.611 -0.848 1.00 0.00 C ATOM 507 C GLY A 35 -4.131 -5.056 -1.241 1.00 0.00 C ATOM 508 O GLY A 35 -3.648 -5.309 -2.344 1.00 0.00 O ATOM 0 H GLY A 35 -6.307 -3.788 -0.198 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.443 -6.073 0.137 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.797 -6.392 -1.549 1.00 0.00 H new ATOM 512 N CYS A 36 -3.543 -4.310 -0.317 1.00 0.00 N ATOM 513 CA CYS A 36 -2.237 -3.717 -0.554 1.00 0.00 C ATOM 514 C CYS A 36 -1.937 -2.746 0.590 1.00 0.00 C ATOM 515 O CYS A 36 -2.509 -2.860 1.673 1.00 0.00 O ATOM 516 CB CYS A 36 -2.166 -3.031 -1.919 1.00 0.00 C ATOM 517 SG CYS A 36 -0.811 -3.614 -3.001 1.00 0.00 S ATOM 0 H CYS A 36 -3.946 -4.103 0.597 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.478 -4.499 -0.575 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.114 -3.181 -2.435 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.053 -1.958 -1.765 1.00 0.00 H new ATOM 522 N CYS A 37 -1.040 -1.812 0.310 1.00 0.00 N ATOM 523 CA CYS A 37 -0.657 -0.821 1.301 1.00 0.00 C ATOM 524 C CYS A 37 -0.971 0.567 0.740 1.00 0.00 C ATOM 525 O CYS A 37 -0.982 0.761 -0.475 1.00 0.00 O ATOM 526 CB CYS A 37 0.815 -0.957 1.696 1.00 0.00 C ATOM 527 SG CYS A 37 1.128 -2.060 3.123 1.00 0.00 S ATOM 0 H CYS A 37 -0.567 -1.721 -0.589 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.228 -0.979 2.216 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.374 -1.329 0.838 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.208 0.033 1.927 1.00 0.00 H new ATOM 532 N PHE A 38 -1.219 1.496 1.651 1.00 0.00 N ATOM 533 CA PHE A 38 -1.533 2.861 1.262 1.00 0.00 C ATOM 534 C PHE A 38 -0.474 3.836 1.780 1.00 0.00 C ATOM 535 O PHE A 38 0.416 3.448 2.536 1.00 0.00 O ATOM 536 CB PHE A 38 -2.882 3.207 1.896 1.00 0.00 C ATOM 537 CG PHE A 38 -3.281 4.677 1.745 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.910 5.099 0.616 1.00 0.00 C ATOM 539 CD2 PHE A 38 -3.006 5.561 2.741 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.280 6.462 0.477 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.376 6.925 2.602 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.005 7.347 1.473 1.00 0.00 C ATOM 0 H PHE A 38 -1.209 1.331 2.657 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.561 2.941 0.175 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.654 2.583 1.446 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.848 2.957 2.956 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.128 4.397 -0.175 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.506 5.226 3.638 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.780 6.797 -0.420 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.158 7.627 3.393 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.286 8.384 1.367 1.00 0.00 H new ATOM 552 N ASP A 39 -0.605 5.083 1.353 1.00 0.00 N ATOM 553 CA ASP A 39 0.330 6.117 1.764 1.00 0.00 C ATOM 554 C ASP A 39 -0.087 7.451 1.142 1.00 0.00 C ATOM 555 O ASP A 39 -0.522 7.496 -0.007 1.00 0.00 O ATOM 556 CB ASP A 39 1.749 5.797 1.289 1.00 0.00 C ATOM 557 CG ASP A 39 2.773 6.911 1.515 1.00 0.00 C ATOM 558 OD1 ASP A 39 3.176 7.082 2.686 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.130 7.566 0.512 1.00 0.00 O ATOM 0 H ASP A 39 -1.344 5.401 0.727 1.00 0.00 H new ATOM 0 HA ASP A 39 0.318 6.170 2.853 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.093 4.898 1.801 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.716 5.565 0.225 1.00 0.00 H new ATOM 564 N SER A 40 0.061 8.506 1.930 1.00 0.00 N ATOM 565 CA SER A 40 -0.294 9.839 1.472 1.00 0.00 C ATOM 566 C SER A 40 0.840 10.818 1.779 1.00 0.00 C ATOM 567 O SER A 40 0.643 12.032 1.749 1.00 0.00 O ATOM 568 CB SER A 40 -1.596 10.315 2.119 1.00 0.00 C ATOM 569 OG SER A 40 -1.470 10.457 3.531 1.00 0.00 O ATOM 0 H SER A 40 0.422 8.465 2.883 1.00 0.00 H new ATOM 0 HA SER A 40 -0.449 9.800 0.394 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.889 11.270 1.683 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.392 9.605 1.896 1.00 0.00 H new ATOM 0 HG SER A 40 -2.322 10.764 3.906 1.00 0.00 H new ATOM 575 N ARG A 41 2.004 10.254 2.068 1.00 0.00 N ATOM 576 CA ARG A 41 3.170 11.062 2.381 1.00 0.00 C ATOM 577 C ARG A 41 3.495 11.999 1.216 1.00 0.00 C ATOM 578 O ARG A 41 3.650 13.204 1.408 1.00 0.00 O ATOM 579 CB ARG A 41 4.387 10.183 2.674 1.00 0.00 C ATOM 580 CG ARG A 41 5.246 10.789 3.786 1.00 0.00 C ATOM 581 CD ARG A 41 5.645 9.725 4.812 1.00 0.00 C ATOM 582 NE ARG A 41 7.068 9.888 5.182 1.00 0.00 N ATOM 583 CZ ARG A 41 7.653 9.261 6.212 1.00 0.00 C ATOM 584 NH1 ARG A 41 6.939 8.426 6.981 1.00 0.00 N ATOM 585 NH2 ARG A 41 8.950 9.469 6.474 1.00 0.00 N ATOM 0 H ARG A 41 2.164 9.247 2.092 1.00 0.00 H new ATOM 0 HA ARG A 41 2.938 11.649 3.270 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.058 9.186 2.966 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.984 10.069 1.769 1.00 0.00 H new ATOM 0 HG2 ARG A 41 6.141 11.238 3.355 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.695 11.589 4.281 1.00 0.00 H new ATOM 0 HD2 ARG A 41 5.018 9.810 5.699 1.00 0.00 H new ATOM 0 HD3 ARG A 41 5.480 8.730 4.399 1.00 0.00 H new ATOM 0 HE ARG A 41 7.640 10.517 4.618 1.00 0.00 H new ATOM 0 HH11 ARG A 41 5.951 8.268 6.782 1.00 0.00 H new ATOM 0 HH12 ARG A 41 7.384 7.949 7.765 1.00 0.00 H new ATOM 0 HH21 ARG A 41 9.493 10.105 5.890 1.00 0.00 H new ATOM 0 HH22 ARG A 41 9.395 8.992 7.258 1.00 0.00 H new ATOM 599 N ILE A 42 3.588 11.409 0.033 1.00 0.00 N ATOM 600 CA ILE A 42 3.892 12.176 -1.164 1.00 0.00 C ATOM 601 C ILE A 42 3.103 11.605 -2.344 1.00 0.00 C ATOM 602 O ILE A 42 3.025 10.389 -2.513 1.00 0.00 O ATOM 603 CB ILE A 42 5.402 12.225 -1.400 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.105 11.059 -0.700 1.00 0.00 C ATOM 605 CG2 ILE A 42 5.980 13.578 -0.979 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.608 9.716 -1.239 1.00 0.00 C ATOM 0 H ILE A 42 3.458 10.409 -0.122 1.00 0.00 H new ATOM 0 HA ILE A 42 3.578 13.213 -1.042 1.00 0.00 H new ATOM 0 HB ILE A 42 5.584 12.116 -2.469 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.182 11.138 -0.847 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.925 11.113 0.374 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.055 13.586 -1.157 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.510 14.371 -1.560 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.787 13.742 0.081 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.123 8.905 -0.725 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.535 9.630 -1.068 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.811 9.655 -2.308 1.00 0.00 H new ATOM 618 N PRO A 43 2.522 12.534 -3.150 1.00 0.00 N ATOM 619 CA PRO A 43 1.742 12.135 -4.309 1.00 0.00 C ATOM 620 C PRO A 43 2.651 11.666 -5.447 1.00 0.00 C ATOM 621 O PRO A 43 2.314 10.728 -6.169 1.00 0.00 O ATOM 622 CB PRO A 43 0.922 13.362 -4.672 1.00 0.00 C ATOM 623 CG PRO A 43 1.610 14.538 -3.998 1.00 0.00 C ATOM 624 CD PRO A 43 2.592 13.982 -2.980 1.00 0.00 C ATOM 0 HA PRO A 43 1.093 11.283 -4.106 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.883 13.500 -5.753 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.107 13.261 -4.326 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.130 15.150 -4.735 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.877 15.181 -3.510 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.601 14.353 -3.159 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.320 14.275 -1.966 1.00 0.00 H new ATOM 632 N GLY A 44 3.785 12.339 -5.572 1.00 0.00 N ATOM 633 CA GLY A 44 4.745 12.002 -6.609 1.00 0.00 C ATOM 634 C GLY A 44 4.831 10.488 -6.806 1.00 0.00 C ATOM 635 O GLY A 44 4.901 10.008 -7.937 1.00 0.00 O ATOM 0 H GLY A 44 4.061 13.116 -4.972 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.456 12.478 -7.546 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.726 12.394 -6.342 1.00 0.00 H new ATOM 639 N VAL A 45 4.822 9.776 -5.688 1.00 0.00 N ATOM 640 CA VAL A 45 4.898 8.326 -5.724 1.00 0.00 C ATOM 641 C VAL A 45 3.484 7.744 -5.683 1.00 0.00 C ATOM 642 O VAL A 45 2.517 8.468 -5.449 1.00 0.00 O ATOM 643 CB VAL A 45 5.786 7.820 -4.585 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.878 8.837 -4.248 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.951 7.482 -3.348 1.00 0.00 C ATOM 0 H VAL A 45 4.763 10.177 -4.752 1.00 0.00 H new ATOM 0 HA VAL A 45 5.360 7.991 -6.652 1.00 0.00 H new ATOM 0 HB VAL A 45 6.273 6.905 -4.921 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.495 8.453 -3.436 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.500 9.007 -5.127 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.418 9.776 -3.941 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.606 7.125 -2.553 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.424 8.374 -3.010 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.228 6.706 -3.598 1.00 0.00 H new ATOM 655 N PRO A 46 3.405 6.407 -5.921 1.00 0.00 N ATOM 656 CA PRO A 46 2.125 5.720 -5.914 1.00 0.00 C ATOM 657 C PRO A 46 1.612 5.531 -4.485 1.00 0.00 C ATOM 658 O PRO A 46 1.930 4.537 -3.834 1.00 0.00 O ATOM 659 CB PRO A 46 2.380 4.405 -6.632 1.00 0.00 C ATOM 660 CG PRO A 46 3.886 4.200 -6.604 1.00 0.00 C ATOM 661 CD PRO A 46 4.528 5.518 -6.203 1.00 0.00 C ATOM 0 HA PRO A 46 1.341 6.287 -6.416 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.865 3.583 -6.136 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.010 4.441 -7.657 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.151 3.415 -5.896 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.246 3.882 -7.582 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.167 5.397 -5.328 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.154 5.913 -7.003 1.00 0.00 H new ATOM 669 N TRP A 47 0.827 6.500 -4.039 1.00 0.00 N ATOM 670 CA TRP A 47 0.267 6.453 -2.699 1.00 0.00 C ATOM 671 C TRP A 47 0.067 4.984 -2.321 1.00 0.00 C ATOM 672 O TRP A 47 0.585 4.525 -1.304 1.00 0.00 O ATOM 673 CB TRP A 47 -1.022 7.273 -2.614 1.00 0.00 C ATOM 674 CG TRP A 47 -0.801 8.747 -2.269 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.290 9.492 -2.494 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.743 9.630 -1.626 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.121 10.785 -2.044 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.155 10.872 -1.499 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.049 9.388 -1.166 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.798 11.969 -0.914 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.679 10.495 -0.584 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.101 11.752 -0.449 1.00 0.00 C ATOM 0 H TRP A 47 0.565 7.323 -4.582 1.00 0.00 H new ATOM 0 HA TRP A 47 0.949 6.908 -1.980 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.545 7.208 -3.568 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.674 6.828 -1.862 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.189 9.126 -2.968 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.806 11.539 -2.101 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.529 8.424 -1.254 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.315 12.931 -0.826 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.685 10.363 -0.214 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.654 12.557 0.012 1.00 0.00 H new ATOM 693 N CYS A 48 -0.684 4.287 -3.161 1.00 0.00 N ATOM 694 CA CYS A 48 -0.959 2.879 -2.928 1.00 0.00 C ATOM 695 C CYS A 48 0.124 2.057 -3.630 1.00 0.00 C ATOM 696 O CYS A 48 0.244 2.098 -4.853 1.00 0.00 O ATOM 697 CB CYS A 48 -2.363 2.492 -3.395 1.00 0.00 C ATOM 698 SG CYS A 48 -3.047 0.990 -2.606 1.00 0.00 S ATOM 0 H CYS A 48 -1.111 4.671 -4.004 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.935 2.672 -1.858 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.038 3.326 -3.202 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.343 2.341 -4.474 1.00 0.00 H new ATOM 703 N PHE A 49 0.883 1.328 -2.825 1.00 0.00 N ATOM 704 CA PHE A 49 1.952 0.497 -3.354 1.00 0.00 C ATOM 705 C PHE A 49 1.996 -0.857 -2.642 1.00 0.00 C ATOM 706 O PHE A 49 1.360 -1.038 -1.605 1.00 0.00 O ATOM 707 CB PHE A 49 3.265 1.239 -3.096 1.00 0.00 C ATOM 708 CG PHE A 49 3.402 1.786 -1.674 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.639 0.936 -0.639 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.287 3.122 -1.445 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.766 1.444 0.682 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.415 3.629 -0.125 1.00 0.00 C ATOM 713 CZ PHE A 49 3.651 2.780 0.910 1.00 0.00 C ATOM 0 H PHE A 49 0.779 1.295 -1.811 1.00 0.00 H new ATOM 0 HA PHE A 49 1.791 0.314 -4.416 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.097 0.564 -3.296 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.348 2.066 -3.802 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.731 -0.125 -0.821 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.098 3.797 -2.267 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.954 0.770 1.504 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.325 4.690 0.057 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.747 3.166 1.914 1.00 0.00 H new ATOM 723 N LYS A 50 2.754 -1.772 -3.227 1.00 0.00 N ATOM 724 CA LYS A 50 2.890 -3.104 -2.662 1.00 0.00 C ATOM 725 C LYS A 50 3.648 -3.015 -1.336 1.00 0.00 C ATOM 726 O LYS A 50 4.298 -2.010 -1.054 1.00 0.00 O ATOM 727 CB LYS A 50 3.533 -4.053 -3.676 1.00 0.00 C ATOM 728 CG LYS A 50 2.546 -4.420 -4.786 1.00 0.00 C ATOM 729 CD LYS A 50 2.627 -5.911 -5.121 1.00 0.00 C ATOM 730 CE LYS A 50 2.783 -6.127 -6.627 1.00 0.00 C ATOM 731 NZ LYS A 50 1.775 -7.092 -7.120 1.00 0.00 N ATOM 0 H LYS A 50 3.281 -1.618 -4.087 1.00 0.00 H new ATOM 0 HA LYS A 50 1.910 -3.527 -2.442 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.416 -3.583 -4.110 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.870 -4.958 -3.170 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.532 -4.168 -4.474 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.761 -3.831 -5.678 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.470 -6.360 -4.596 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.727 -6.416 -4.769 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.672 -5.177 -7.150 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.785 -6.496 -6.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.895 -7.227 -8.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.900 -8.003 -6.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.821 -6.725 -6.929 1.00 0.00 H new ATOM 745 N PRO A 51 3.535 -4.110 -0.536 1.00 0.00 N ATOM 746 CA PRO A 51 4.202 -4.165 0.754 1.00 0.00 C ATOM 747 C PRO A 51 5.705 -4.400 0.585 1.00 0.00 C ATOM 748 O PRO A 51 6.118 -5.395 -0.008 1.00 0.00 O ATOM 749 CB PRO A 51 3.507 -5.286 1.508 1.00 0.00 C ATOM 750 CG PRO A 51 2.797 -6.120 0.454 1.00 0.00 C ATOM 751 CD PRO A 51 2.774 -5.318 -0.837 1.00 0.00 C ATOM 0 HA PRO A 51 4.130 -3.227 1.305 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.227 -5.888 2.063 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.798 -4.888 2.234 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.314 -7.068 0.305 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.782 -6.357 0.774 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.225 -5.876 -1.658 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.754 -5.079 -1.137 1.00 0.00 H new ATOM 759 N LEU A 52 6.480 -3.466 1.116 1.00 0.00 N ATOM 760 CA LEU A 52 7.928 -3.559 1.032 1.00 0.00 C ATOM 761 C LEU A 52 8.347 -5.027 1.135 1.00 0.00 C ATOM 762 O LEU A 52 7.829 -5.768 1.969 1.00 0.00 O ATOM 763 CB LEU A 52 8.585 -2.657 2.079 1.00 0.00 C ATOM 764 CG LEU A 52 10.101 -2.796 2.227 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.664 -1.711 3.147 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.480 -4.201 2.699 1.00 0.00 C ATOM 0 H LEU A 52 6.133 -2.641 1.606 1.00 0.00 H new ATOM 0 HA LEU A 52 8.278 -3.194 0.066 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.358 -1.620 1.831 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.125 -2.861 3.046 1.00 0.00 H new ATOM 0 HG LEU A 52 10.554 -2.653 1.246 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.744 -1.833 3.235 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.443 -0.729 2.729 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.208 -1.797 4.133 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.563 -4.272 2.796 1.00 0.00 H new ATOM 0 HD22 LEU A 52 10.016 -4.398 3.665 1.00 0.00 H new ATOM 0 HD23 LEU A 52 10.132 -4.935 1.973 1.00 0.00 H new ATOM 778 N GLN A 53 9.282 -5.404 0.275 1.00 0.00 N ATOM 779 CA GLN A 53 9.777 -6.770 0.258 1.00 0.00 C ATOM 780 C GLN A 53 10.383 -7.131 1.616 1.00 0.00 C ATOM 781 O GLN A 53 11.595 -7.033 1.805 1.00 0.00 O ATOM 782 CB GLN A 53 10.794 -6.971 -0.867 1.00 0.00 C ATOM 783 CG GLN A 53 11.861 -5.874 -0.845 1.00 0.00 C ATOM 784 CD GLN A 53 11.702 -4.931 -2.040 1.00 0.00 C ATOM 785 OE1 GLN A 53 11.747 -5.334 -3.191 1.00 0.00 O ATOM 786 NE2 GLN A 53 11.516 -3.658 -1.704 1.00 0.00 N ATOM 0 H GLN A 53 9.710 -4.787 -0.415 1.00 0.00 H new ATOM 0 HA GLN A 53 8.937 -7.438 0.067 1.00 0.00 H new ATOM 0 HB2 GLN A 53 11.268 -7.947 -0.763 1.00 0.00 H new ATOM 0 HB3 GLN A 53 10.282 -6.966 -1.829 1.00 0.00 H new ATOM 0 HG2 GLN A 53 11.786 -5.307 0.083 1.00 0.00 H new ATOM 0 HG3 GLN A 53 12.853 -6.326 -0.863 1.00 0.00 H new ATOM 0 HE21 GLN A 53 11.489 -3.389 -0.721 1.00 0.00 H new ATOM 0 HE22 GLN A 53 11.400 -2.951 -2.430 1.00 0.00 H new