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+ 164:sc= 0.0536 (180deg=0.023) USER MOD Single : A 23 TYR OH : rot -156:sc= -0.837 USER MOD Single : A 25 HIS : no HD1:sc= -10.1! C(o=-10!,f=-7.1!) USER MOD Single : A 27 THR OG1 : rot 140:sc= 0.127 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -3.55! C(o=-3.6!,f=-5.9!) USER MOD Single : A 33 ASN : amide:sc= -0.0338 X(o=-0.034,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= -0.986 X(o=-0.99,f=-0.75) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.286 -3.161 6.504 1.00 0.00 N ATOM 130 CA GLN A 10 5.021 -3.606 5.146 1.00 0.00 C ATOM 131 C GLN A 10 4.867 -2.402 4.214 1.00 0.00 C ATOM 132 O GLN A 10 5.156 -2.495 3.022 1.00 0.00 O ATOM 133 CB GLN A 10 3.782 -4.502 5.094 1.00 0.00 C ATOM 134 CG GLN A 10 2.586 -3.823 5.763 1.00 0.00 C ATOM 135 CD GLN A 10 1.901 -4.769 6.751 1.00 0.00 C ATOM 136 OE1 GLN A 10 1.024 -5.543 6.403 1.00 0.00 O ATOM 137 NE2 GLN A 10 2.348 -4.665 7.999 1.00 0.00 N ATOM 0 HA GLN A 10 5.871 -4.198 4.806 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.540 -4.734 4.057 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.992 -5.449 5.591 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.918 -2.925 6.284 1.00 0.00 H new ATOM 0 HG3 GLN A 10 1.872 -3.505 5.003 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.085 -3.996 8.223 1.00 0.00 H new ATOM 0 HE22 GLN A 10 1.954 -5.254 8.733 1.00 0.00 H new ATOM 146 N CYS A 11 4.412 -1.300 4.792 1.00 0.00 N ATOM 147 CA CYS A 11 4.216 -0.080 4.028 1.00 0.00 C ATOM 148 C CYS A 11 5.216 0.965 4.528 1.00 0.00 C ATOM 149 O CYS A 11 4.851 2.116 4.761 1.00 0.00 O ATOM 150 CB CYS A 11 2.773 0.420 4.121 1.00 0.00 C ATOM 151 SG CYS A 11 1.530 -0.881 4.460 1.00 0.00 S ATOM 0 H CYS A 11 4.173 -1.227 5.781 1.00 0.00 H new ATOM 0 HA CYS A 11 4.395 -0.277 2.971 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.714 1.173 4.907 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.514 0.915 3.185 1.00 0.00 H new ATOM 156 N ALA A 12 6.457 0.526 4.677 1.00 0.00 N ATOM 157 CA ALA A 12 7.512 1.410 5.144 1.00 0.00 C ATOM 158 C ALA A 12 8.562 1.570 4.043 1.00 0.00 C ATOM 159 O ALA A 12 9.750 1.349 4.277 1.00 0.00 O ATOM 160 CB ALA A 12 8.105 0.855 6.441 1.00 0.00 C ATOM 0 H ALA A 12 6.756 -0.430 4.483 1.00 0.00 H new ATOM 0 HA ALA A 12 7.114 2.400 5.365 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.896 1.517 6.792 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.324 0.789 7.199 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.517 -0.137 6.257 1.00 0.00 H new ATOM 166 N VAL A 13 8.087 1.952 2.867 1.00 0.00 N ATOM 167 CA VAL A 13 8.971 2.143 1.730 1.00 0.00 C ATOM 168 C VAL A 13 9.360 3.620 1.635 1.00 0.00 C ATOM 169 O VAL A 13 8.587 4.496 2.020 1.00 0.00 O ATOM 170 CB VAL A 13 8.305 1.618 0.456 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.318 0.893 -0.433 1.00 0.00 C ATOM 172 CG2 VAL A 13 7.121 0.710 0.791 1.00 0.00 C ATOM 0 H VAL A 13 7.102 2.134 2.677 1.00 0.00 H new ATOM 0 HA VAL A 13 9.890 1.572 1.860 1.00 0.00 H new ATOM 0 HB VAL A 13 7.923 2.474 -0.100 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.819 0.530 -1.332 1.00 0.00 H new ATOM 0 HG12 VAL A 13 10.115 1.582 -0.714 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.743 0.050 0.112 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.666 0.351 -0.132 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.469 -0.139 1.379 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.383 1.271 1.365 1.00 0.00 H new ATOM 182 N PRO A 14 10.590 3.857 1.106 1.00 0.00 N ATOM 183 CA PRO A 14 11.092 5.213 0.956 1.00 0.00 C ATOM 184 C PRO A 14 10.413 5.922 -0.217 1.00 0.00 C ATOM 185 O PRO A 14 10.729 7.071 -0.519 1.00 0.00 O ATOM 186 CB PRO A 14 12.592 5.059 0.770 1.00 0.00 C ATOM 187 CG PRO A 14 12.815 3.612 0.358 1.00 0.00 C ATOM 188 CD PRO A 14 11.533 2.845 0.639 1.00 0.00 C ATOM 0 HA PRO A 14 10.874 5.840 1.820 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.963 5.744 0.008 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.126 5.289 1.692 1.00 0.00 H new ATOM 0 HG2 PRO A 14 13.072 3.551 -0.699 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.648 3.181 0.914 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.166 2.345 -0.258 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.690 2.073 1.392 1.00 0.00 H new ATOM 196 N ALA A 15 9.493 5.206 -0.847 1.00 0.00 N ATOM 197 CA ALA A 15 8.766 5.753 -1.981 1.00 0.00 C ATOM 198 C ALA A 15 9.547 5.468 -3.266 1.00 0.00 C ATOM 199 O ALA A 15 8.981 5.491 -4.357 1.00 0.00 O ATOM 200 CB ALA A 15 8.528 7.248 -1.762 1.00 0.00 C ATOM 0 H ALA A 15 9.234 4.252 -0.594 1.00 0.00 H new ATOM 0 HA ALA A 15 7.789 5.279 -2.077 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.983 7.658 -2.612 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.945 7.394 -0.853 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.486 7.759 -1.665 1.00 0.00 H new ATOM 206 N LYS A 16 10.834 5.207 -3.093 1.00 0.00 N ATOM 207 CA LYS A 16 11.697 4.918 -4.225 1.00 0.00 C ATOM 208 C LYS A 16 11.733 3.407 -4.462 1.00 0.00 C ATOM 209 O LYS A 16 12.470 2.927 -5.322 1.00 0.00 O ATOM 210 CB LYS A 16 13.080 5.541 -4.017 1.00 0.00 C ATOM 211 CG LYS A 16 13.753 4.976 -2.765 1.00 0.00 C ATOM 212 CD LYS A 16 14.004 3.473 -2.908 1.00 0.00 C ATOM 213 CE LYS A 16 15.204 3.035 -2.065 1.00 0.00 C ATOM 214 NZ LYS A 16 16.017 2.040 -2.799 1.00 0.00 N ATOM 0 H LYS A 16 11.300 5.190 -2.186 1.00 0.00 H new ATOM 0 HA LYS A 16 11.300 5.374 -5.132 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.705 5.347 -4.889 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.985 6.623 -3.927 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.698 5.491 -2.592 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.124 5.162 -1.894 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.116 2.921 -2.598 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.182 3.228 -3.955 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.817 3.901 -1.816 1.00 0.00 H new ATOM 0 HE3 LYS A 16 14.858 2.608 -1.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.951 1.955 -2.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 15.538 1.117 -2.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.135 2.348 -3.785 1.00 0.00 H new ATOM 228 N ASP A 17 10.928 2.699 -3.683 1.00 0.00 N ATOM 229 CA ASP A 17 10.858 1.252 -3.798 1.00 0.00 C ATOM 230 C ASP A 17 9.394 0.825 -3.923 1.00 0.00 C ATOM 231 O ASP A 17 9.053 -0.324 -3.649 1.00 0.00 O ATOM 232 CB ASP A 17 11.444 0.573 -2.558 1.00 0.00 C ATOM 233 CG ASP A 17 12.687 -0.281 -2.816 1.00 0.00 C ATOM 234 OD1 ASP A 17 12.602 -1.153 -3.708 1.00 0.00 O ATOM 235 OD2 ASP A 17 13.694 -0.043 -2.115 1.00 0.00 O ATOM 0 H ASP A 17 10.319 3.100 -2.970 1.00 0.00 H new ATOM 0 HA ASP A 17 11.430 0.955 -4.677 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.694 1.341 -1.826 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.676 -0.057 -2.109 1.00 0.00 H new ATOM 240 N ARG A 18 8.567 1.774 -4.338 1.00 0.00 N ATOM 241 CA ARG A 18 7.148 1.510 -4.504 1.00 0.00 C ATOM 242 C ARG A 18 6.905 0.685 -5.769 1.00 0.00 C ATOM 243 O ARG A 18 7.508 0.945 -6.809 1.00 0.00 O ATOM 244 CB ARG A 18 6.352 2.814 -4.593 1.00 0.00 C ATOM 245 CG ARG A 18 6.832 3.822 -3.547 1.00 0.00 C ATOM 246 CD ARG A 18 6.182 3.554 -2.189 1.00 0.00 C ATOM 247 NE ARG A 18 5.779 4.832 -1.559 1.00 0.00 N ATOM 248 CZ ARG A 18 5.684 5.021 -0.236 1.00 0.00 C ATOM 249 NH1 ARG A 18 5.963 4.016 0.606 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.311 6.214 0.245 1.00 0.00 N ATOM 0 H ARG A 18 8.853 2.727 -4.564 1.00 0.00 H new ATOM 0 HA ARG A 18 6.811 0.950 -3.631 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.458 3.241 -5.590 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.292 2.608 -4.445 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.916 3.765 -3.453 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.593 4.834 -3.875 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.311 2.910 -2.314 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.880 3.024 -1.541 1.00 0.00 H new ATOM 0 HE ARG A 18 5.560 5.618 -2.171 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.248 3.108 0.239 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.891 4.160 1.613 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.099 6.979 -0.396 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.239 6.358 1.252 1.00 0.00 H new ATOM 264 N VAL A 19 6.021 -0.293 -5.638 1.00 0.00 N ATOM 265 CA VAL A 19 5.692 -1.159 -6.758 1.00 0.00 C ATOM 266 C VAL A 19 4.394 -0.673 -7.408 1.00 0.00 C ATOM 267 O VAL A 19 3.939 -1.244 -8.397 1.00 0.00 O ATOM 268 CB VAL A 19 5.618 -2.614 -6.291 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.886 -3.576 -7.451 1.00 0.00 C ATOM 270 CG2 VAL A 19 6.585 -2.868 -5.134 1.00 0.00 C ATOM 0 H VAL A 19 5.522 -0.505 -4.774 1.00 0.00 H new ATOM 0 HA VAL A 19 6.473 -1.115 -7.517 1.00 0.00 H new ATOM 0 HB VAL A 19 4.607 -2.799 -5.929 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.828 -4.604 -7.092 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.141 -3.421 -8.232 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.880 -3.389 -7.856 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.512 -3.910 -4.821 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.604 -2.657 -5.458 1.00 0.00 H new ATOM 0 HG23 VAL A 19 6.329 -2.219 -4.297 1.00 0.00 H new ATOM 280 N ASP A 20 3.835 0.378 -6.825 1.00 0.00 N ATOM 281 CA ASP A 20 2.599 0.947 -7.334 1.00 0.00 C ATOM 282 C ASP A 20 1.590 -0.176 -7.582 1.00 0.00 C ATOM 283 O ASP A 20 1.640 -0.843 -8.614 1.00 0.00 O ATOM 284 CB ASP A 20 2.833 1.674 -8.660 1.00 0.00 C ATOM 285 CG ASP A 20 1.568 1.969 -9.467 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.660 2.604 -8.888 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.536 1.553 -10.646 1.00 0.00 O ATOM 0 H ASP A 20 4.216 0.850 -6.005 1.00 0.00 H new ATOM 0 HA ASP A 20 2.224 1.656 -6.595 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.343 2.615 -8.456 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.505 1.073 -9.273 1.00 0.00 H new ATOM 292 N CYS A 21 0.698 -0.349 -6.618 1.00 0.00 N ATOM 293 CA CYS A 21 -0.322 -1.380 -6.719 1.00 0.00 C ATOM 294 C CYS A 21 -1.326 -0.959 -7.794 1.00 0.00 C ATOM 295 O CYS A 21 -1.991 -1.803 -8.392 1.00 0.00 O ATOM 296 CB CYS A 21 -1.001 -1.637 -5.373 1.00 0.00 C ATOM 297 SG CYS A 21 -1.326 -3.399 -5.001 1.00 0.00 S ATOM 0 H CYS A 21 0.660 0.207 -5.764 1.00 0.00 H new ATOM 0 HA CYS A 21 0.140 -2.325 -7.005 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.376 -1.223 -4.582 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.946 -1.095 -5.350 1.00 0.00 H new ATOM 302 N GLY A 22 -1.405 0.347 -8.006 1.00 0.00 N ATOM 303 CA GLY A 22 -2.316 0.891 -8.998 1.00 0.00 C ATOM 304 C GLY A 22 -3.772 0.712 -8.561 1.00 0.00 C ATOM 305 O GLY A 22 -4.377 -0.328 -8.815 1.00 0.00 O ATOM 0 H GLY A 22 -0.852 1.044 -7.507 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.105 1.950 -9.149 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.156 0.395 -9.955 1.00 0.00 H new ATOM 309 N TYR A 23 -4.292 1.743 -7.911 1.00 0.00 N ATOM 310 CA TYR A 23 -5.665 1.713 -7.437 1.00 0.00 C ATOM 311 C TYR A 23 -6.360 3.053 -7.685 1.00 0.00 C ATOM 312 O TYR A 23 -5.720 4.103 -7.656 1.00 0.00 O ATOM 313 CB TYR A 23 -5.585 1.465 -5.929 1.00 0.00 C ATOM 314 CG TYR A 23 -5.628 -0.014 -5.539 1.00 0.00 C ATOM 315 CD1 TYR A 23 -6.798 -0.732 -5.683 1.00 0.00 C ATOM 316 CD2 TYR A 23 -4.497 -0.630 -5.042 1.00 0.00 C ATOM 317 CE1 TYR A 23 -6.839 -2.124 -5.316 1.00 0.00 C ATOM 318 CE2 TYR A 23 -4.538 -2.022 -4.675 1.00 0.00 C ATOM 319 CZ TYR A 23 -5.706 -2.700 -4.830 1.00 0.00 C ATOM 320 OH TYR A 23 -5.745 -4.014 -4.483 1.00 0.00 O ATOM 0 H TYR A 23 -3.787 2.604 -7.702 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.234 0.943 -7.958 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.663 1.904 -5.547 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.411 1.983 -5.442 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -7.683 -0.250 -6.071 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.582 -0.068 -4.928 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.748 -2.697 -5.424 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.660 -2.516 -4.285 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.045 -4.199 -3.822 1.00 0.00 H new ATOM 330 N PRO A 24 -7.696 2.971 -7.928 1.00 0.00 N ATOM 331 CA PRO A 24 -8.485 4.165 -8.181 1.00 0.00 C ATOM 332 C PRO A 24 -8.733 4.942 -6.887 1.00 0.00 C ATOM 333 O PRO A 24 -8.106 5.973 -6.647 1.00 0.00 O ATOM 334 CB PRO A 24 -9.765 3.661 -8.827 1.00 0.00 C ATOM 335 CG PRO A 24 -9.847 2.181 -8.489 1.00 0.00 C ATOM 336 CD PRO A 24 -8.487 1.745 -7.970 1.00 0.00 C ATOM 0 HA PRO A 24 -7.978 4.874 -8.835 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.633 4.198 -8.445 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.745 3.815 -9.906 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.617 2.003 -7.738 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.122 1.603 -9.371 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.567 1.291 -6.982 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -8.032 1.003 -8.626 1.00 0.00 H new ATOM 344 N HIS A 25 -9.650 4.418 -6.086 1.00 0.00 N ATOM 345 CA HIS A 25 -9.989 5.050 -4.823 1.00 0.00 C ATOM 346 C HIS A 25 -9.060 4.531 -3.724 1.00 0.00 C ATOM 347 O HIS A 25 -9.412 3.605 -2.994 1.00 0.00 O ATOM 348 CB HIS A 25 -11.469 4.845 -4.493 1.00 0.00 C ATOM 349 CG HIS A 25 -11.798 3.467 -3.972 1.00 0.00 C ATOM 350 ND1 HIS A 25 -12.889 3.213 -3.159 1.00 0.00 N ATOM 351 CD2 HIS A 25 -11.168 2.271 -4.156 1.00 0.00 C ATOM 352 CE1 HIS A 25 -12.905 1.919 -2.873 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.838 1.337 -3.491 1.00 0.00 N ATOM 0 H HIS A 25 -10.168 3.563 -6.288 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.839 6.127 -4.899 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.771 5.584 -3.751 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -12.060 5.034 -5.389 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.276 2.111 -4.743 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.635 1.414 -2.258 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -11.595 0.347 -3.449 1.00 0.00 H new ATOM 362 N VAL A 26 -7.892 5.150 -3.640 1.00 0.00 N ATOM 363 CA VAL A 26 -6.909 4.762 -2.642 1.00 0.00 C ATOM 364 C VAL A 26 -7.074 5.642 -1.401 1.00 0.00 C ATOM 365 O VAL A 26 -7.287 6.848 -1.515 1.00 0.00 O ATOM 366 CB VAL A 26 -5.502 4.829 -3.240 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.317 3.767 -4.326 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.203 6.227 -3.783 1.00 0.00 C ATOM 0 H VAL A 26 -7.604 5.918 -4.247 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.067 3.729 -2.331 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.789 4.620 -2.443 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.309 3.836 -4.735 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.467 2.777 -3.896 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.043 3.931 -5.122 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.197 6.247 -4.202 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.925 6.478 -4.560 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.274 6.954 -2.974 1.00 0.00 H new ATOM 378 N THR A 27 -6.970 5.004 -0.245 1.00 0.00 N ATOM 379 CA THR A 27 -7.105 5.713 1.016 1.00 0.00 C ATOM 380 C THR A 27 -6.283 5.023 2.107 1.00 0.00 C ATOM 381 O THR A 27 -5.745 3.938 1.891 1.00 0.00 O ATOM 382 CB THR A 27 -8.595 5.809 1.347 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.894 4.562 1.969 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.474 5.821 0.095 1.00 0.00 C ATOM 0 H THR A 27 -6.794 4.003 -0.155 1.00 0.00 H new ATOM 0 HA THR A 27 -6.707 6.725 0.945 1.00 0.00 H new ATOM 0 HB THR A 27 -8.779 6.712 1.928 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.502 4.710 2.723 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.522 5.890 0.387 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.212 6.679 -0.525 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.315 4.903 -0.470 1.00 0.00 H new ATOM 392 N PRO A 28 -6.211 5.698 3.285 1.00 0.00 N ATOM 393 CA PRO A 28 -5.464 5.162 4.410 1.00 0.00 C ATOM 394 C PRO A 28 -6.224 4.013 5.076 1.00 0.00 C ATOM 395 O PRO A 28 -6.223 3.889 6.299 1.00 0.00 O ATOM 396 CB PRO A 28 -5.246 6.346 5.338 1.00 0.00 C ATOM 397 CG PRO A 28 -6.271 7.390 4.929 1.00 0.00 C ATOM 398 CD PRO A 28 -6.835 6.985 3.577 1.00 0.00 C ATOM 0 HA PRO A 28 -4.511 4.726 4.112 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.379 6.055 6.380 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.232 6.735 5.243 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.067 7.455 5.671 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.809 8.376 4.870 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.921 6.900 3.611 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.597 7.723 2.811 1.00 0.00 H new ATOM 406 N LYS A 29 -6.856 3.201 4.240 1.00 0.00 N ATOM 407 CA LYS A 29 -7.619 2.067 4.732 1.00 0.00 C ATOM 408 C LYS A 29 -8.181 1.282 3.544 1.00 0.00 C ATOM 409 O LYS A 29 -7.957 0.078 3.430 1.00 0.00 O ATOM 410 CB LYS A 29 -8.688 2.530 5.724 1.00 0.00 C ATOM 411 CG LYS A 29 -9.026 1.421 6.723 1.00 0.00 C ATOM 412 CD LYS A 29 -10.287 0.666 6.299 1.00 0.00 C ATOM 413 CE LYS A 29 -11.547 1.457 6.661 1.00 0.00 C ATOM 414 NZ LYS A 29 -12.162 0.915 7.893 1.00 0.00 N ATOM 0 H LYS A 29 -6.855 3.306 3.225 1.00 0.00 H new ATOM 0 HA LYS A 29 -6.974 1.387 5.288 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.335 3.411 6.259 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.588 2.824 5.184 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.190 0.726 6.797 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.171 1.851 7.714 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.263 0.485 5.224 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.313 -0.309 6.786 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.295 2.508 6.805 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.262 1.410 5.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.015 1.462 8.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.420 -0.081 7.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.484 0.982 8.678 1.00 0.00 H new ATOM 428 N GLU A 30 -8.898 1.997 2.690 1.00 0.00 N ATOM 429 CA GLU A 30 -9.494 1.382 1.515 1.00 0.00 C ATOM 430 C GLU A 30 -8.406 0.780 0.623 1.00 0.00 C ATOM 431 O GLU A 30 -8.539 -0.350 0.154 1.00 0.00 O ATOM 432 CB GLU A 30 -10.343 2.391 0.740 1.00 0.00 C ATOM 433 CG GLU A 30 -11.222 1.686 -0.295 1.00 0.00 C ATOM 434 CD GLU A 30 -12.699 2.029 -0.084 1.00 0.00 C ATOM 435 OE1 GLU A 30 -13.055 3.195 -0.358 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.437 1.117 0.347 1.00 0.00 O ATOM 0 H GLU A 30 -9.080 2.996 2.788 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.154 0.579 1.843 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -10.970 2.953 1.433 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.694 3.111 0.242 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.916 1.981 -1.299 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -11.081 0.608 -0.223 1.00 0.00 H new ATOM 443 N CYS A 31 -7.356 1.560 0.416 1.00 0.00 N ATOM 444 CA CYS A 31 -6.247 1.117 -0.412 1.00 0.00 C ATOM 445 C CYS A 31 -5.590 -0.086 0.268 1.00 0.00 C ATOM 446 O CYS A 31 -5.137 -1.012 -0.403 1.00 0.00 O ATOM 447 CB CYS A 31 -5.245 2.246 -0.666 1.00 0.00 C ATOM 448 SG CYS A 31 -3.529 1.693 -0.980 1.00 0.00 S ATOM 0 H CYS A 31 -7.249 2.496 0.807 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.618 0.821 -1.393 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.586 2.830 -1.521 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.245 2.913 0.196 1.00 0.00 H new ATOM 453 N ASN A 32 -5.560 -0.034 1.592 1.00 0.00 N ATOM 454 CA ASN A 32 -4.967 -1.108 2.370 1.00 0.00 C ATOM 455 C ASN A 32 -6.038 -2.152 2.690 1.00 0.00 C ATOM 456 O ASN A 32 -5.771 -3.125 3.393 1.00 0.00 O ATOM 457 CB ASN A 32 -4.406 -0.584 3.693 1.00 0.00 C ATOM 458 CG ASN A 32 -5.241 -1.078 4.876 1.00 0.00 C ATOM 459 OD1 ASN A 32 -6.394 -0.718 5.048 1.00 0.00 O ATOM 460 ND2 ASN A 32 -4.597 -1.919 5.680 1.00 0.00 N ATOM 0 H ASN A 32 -5.937 0.735 2.145 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.158 -1.543 1.783 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.373 -0.912 3.810 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.395 0.506 3.681 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -5.068 -2.304 6.499 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -3.632 -2.179 5.478 1.00 0.00 H new ATOM 467 N ASN A 33 -7.229 -1.913 2.159 1.00 0.00 N ATOM 468 CA ASN A 33 -8.342 -2.821 2.380 1.00 0.00 C ATOM 469 C ASN A 33 -8.575 -3.652 1.117 1.00 0.00 C ATOM 470 O ASN A 33 -8.921 -4.829 1.199 1.00 0.00 O ATOM 471 CB ASN A 33 -9.628 -2.051 2.684 1.00 0.00 C ATOM 472 CG ASN A 33 -10.797 -3.009 2.926 1.00 0.00 C ATOM 473 OD1 ASN A 33 -10.960 -3.572 3.996 1.00 0.00 O ATOM 474 ND2 ASN A 33 -11.597 -3.161 1.875 1.00 0.00 N ATOM 0 H ASN A 33 -7.447 -1.104 1.577 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.094 -3.458 3.229 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.481 -1.422 3.562 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.864 -1.387 1.852 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.406 -3.780 1.935 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.402 -2.659 1.009 1.00 0.00 H new ATOM 481 N ARG A 34 -8.377 -3.005 -0.023 1.00 0.00 N ATOM 482 CA ARG A 34 -8.561 -3.670 -1.302 1.00 0.00 C ATOM 483 C ARG A 34 -7.557 -4.814 -1.456 1.00 0.00 C ATOM 484 O ARG A 34 -7.819 -5.783 -2.167 1.00 0.00 O ATOM 485 CB ARG A 34 -8.387 -2.688 -2.463 1.00 0.00 C ATOM 486 CG ARG A 34 -9.356 -3.009 -3.602 1.00 0.00 C ATOM 487 CD ARG A 34 -9.011 -4.349 -4.255 1.00 0.00 C ATOM 488 NE ARG A 34 -9.500 -4.371 -5.652 1.00 0.00 N ATOM 489 CZ ARG A 34 -10.794 -4.438 -5.994 1.00 0.00 C ATOM 490 NH1 ARG A 34 -11.737 -4.488 -5.044 1.00 0.00 N ATOM 491 NH2 ARG A 34 -11.145 -4.454 -7.288 1.00 0.00 N ATOM 0 H ARG A 34 -8.091 -2.028 -0.087 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.576 -4.068 -1.326 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.557 -1.670 -2.112 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.362 -2.731 -2.830 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -10.376 -3.039 -3.219 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.320 -2.216 -4.349 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -7.932 -4.505 -4.236 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -9.462 -5.165 -3.690 1.00 0.00 H new ATOM 0 HE ARG A 34 -8.809 -4.333 -6.401 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -11.470 -4.475 -4.060 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -12.722 -4.539 -5.305 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -10.427 -4.415 -8.012 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -12.130 -4.505 -7.549 1.00 0.00 H new ATOM 505 N GLY A 35 -6.429 -4.664 -0.777 1.00 0.00 N ATOM 506 CA GLY A 35 -5.385 -5.673 -0.829 1.00 0.00 C ATOM 507 C GLY A 35 -4.051 -5.060 -1.261 1.00 0.00 C ATOM 508 O GLY A 35 -3.602 -5.273 -2.386 1.00 0.00 O ATOM 0 H GLY A 35 -6.215 -3.859 -0.188 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.275 -6.139 0.150 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.670 -6.461 -1.526 1.00 0.00 H new ATOM 512 N CYS A 36 -3.456 -4.311 -0.344 1.00 0.00 N ATOM 513 CA CYS A 36 -2.183 -3.666 -0.616 1.00 0.00 C ATOM 514 C CYS A 36 -1.883 -2.695 0.528 1.00 0.00 C ATOM 515 O CYS A 36 -2.418 -2.839 1.626 1.00 0.00 O ATOM 516 CB CYS A 36 -2.184 -2.964 -1.975 1.00 0.00 C ATOM 517 SG CYS A 36 -0.843 -3.482 -3.108 1.00 0.00 S ATOM 0 H CYS A 36 -3.832 -4.137 0.588 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.395 -4.417 -0.670 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.142 -3.146 -2.462 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.108 -1.889 -1.813 1.00 0.00 H new ATOM 522 N CYS A 37 -1.028 -1.727 0.231 1.00 0.00 N ATOM 523 CA CYS A 37 -0.650 -0.733 1.220 1.00 0.00 C ATOM 524 C CYS A 37 -0.969 0.653 0.655 1.00 0.00 C ATOM 525 O CYS A 37 -0.960 0.849 -0.559 1.00 0.00 O ATOM 526 CB CYS A 37 0.822 -0.861 1.618 1.00 0.00 C ATOM 527 SG CYS A 37 1.156 -2.078 2.943 1.00 0.00 S ATOM 0 H CYS A 37 -0.586 -1.610 -0.681 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.221 -0.892 2.135 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.399 -1.138 0.736 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.183 0.115 1.942 1.00 0.00 H new ATOM 532 N PHE A 38 -1.244 1.578 1.563 1.00 0.00 N ATOM 533 CA PHE A 38 -1.566 2.940 1.171 1.00 0.00 C ATOM 534 C PHE A 38 -0.517 3.923 1.693 1.00 0.00 C ATOM 535 O PHE A 38 0.378 3.541 2.445 1.00 0.00 O ATOM 536 CB PHE A 38 -2.921 3.277 1.797 1.00 0.00 C ATOM 537 CG PHE A 38 -3.335 4.741 1.632 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.978 5.143 0.503 1.00 0.00 C ATOM 539 CD2 PHE A 38 -3.060 5.640 2.614 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.362 6.501 0.350 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.444 6.999 2.461 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.087 7.400 1.332 1.00 0.00 C ATOM 0 H PHE A 38 -1.250 1.411 2.569 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.589 3.019 0.084 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.685 2.641 1.349 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.889 3.037 2.860 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.196 4.429 -0.277 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.549 5.321 3.511 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.873 6.820 -0.547 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.225 7.713 3.241 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.379 8.433 1.215 1.00 0.00 H new ATOM 552 N ASP A 39 -0.662 5.171 1.272 1.00 0.00 N ATOM 553 CA ASP A 39 0.262 6.213 1.688 1.00 0.00 C ATOM 554 C ASP A 39 -0.157 7.542 1.057 1.00 0.00 C ATOM 555 O ASP A 39 -0.636 7.572 -0.076 1.00 0.00 O ATOM 556 CB ASP A 39 1.688 5.900 1.228 1.00 0.00 C ATOM 557 CG ASP A 39 2.705 7.017 1.470 1.00 0.00 C ATOM 558 OD1 ASP A 39 3.086 7.193 2.647 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.078 7.670 0.472 1.00 0.00 O ATOM 0 H ASP A 39 -1.405 5.484 0.647 1.00 0.00 H new ATOM 0 HA ASP A 39 0.238 6.270 2.776 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.030 5.001 1.740 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.668 5.672 0.162 1.00 0.00 H new ATOM 564 N SER A 40 0.038 8.609 1.818 1.00 0.00 N ATOM 565 CA SER A 40 -0.313 9.938 1.347 1.00 0.00 C ATOM 566 C SER A 40 0.818 10.920 1.658 1.00 0.00 C ATOM 567 O SER A 40 0.629 12.133 1.586 1.00 0.00 O ATOM 568 CB SER A 40 -1.621 10.418 1.979 1.00 0.00 C ATOM 569 OG SER A 40 -1.492 10.624 3.383 1.00 0.00 O ATOM 0 H SER A 40 0.435 8.580 2.757 1.00 0.00 H new ATOM 0 HA SER A 40 -0.458 9.891 0.268 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.933 11.348 1.503 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.405 9.685 1.791 1.00 0.00 H new ATOM 0 HG SER A 40 -2.348 10.932 3.748 1.00 0.00 H new ATOM 575 N ARG A 41 1.969 10.359 1.998 1.00 0.00 N ATOM 576 CA ARG A 41 3.131 11.170 2.320 1.00 0.00 C ATOM 577 C ARG A 41 3.497 12.067 1.136 1.00 0.00 C ATOM 578 O ARG A 41 3.700 13.269 1.303 1.00 0.00 O ATOM 579 CB ARG A 41 4.333 10.293 2.677 1.00 0.00 C ATOM 580 CG ARG A 41 5.181 10.944 3.771 1.00 0.00 C ATOM 581 CD ARG A 41 6.588 10.344 3.804 1.00 0.00 C ATOM 582 NE ARG A 41 7.531 11.222 3.077 1.00 0.00 N ATOM 583 CZ ARG A 41 8.773 10.864 2.725 1.00 0.00 C ATOM 584 NH1 ARG A 41 9.229 9.642 3.031 1.00 0.00 N ATOM 585 NH2 ARG A 41 9.558 11.727 2.067 1.00 0.00 N ATOM 0 H ARG A 41 2.122 9.352 2.058 1.00 0.00 H new ATOM 0 HA ARG A 41 2.876 11.786 3.182 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.987 9.315 3.013 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.943 10.127 1.789 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.244 12.018 3.597 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.700 10.806 4.739 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.915 10.221 4.836 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.580 9.352 3.352 1.00 0.00 H new ATOM 0 HE ARG A 41 7.215 12.159 2.828 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.631 8.985 3.532 1.00 0.00 H new ATOM 0 HH12 ARG A 41 10.175 9.369 2.763 1.00 0.00 H new ATOM 0 HH21 ARG A 41 9.210 12.657 1.834 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.504 11.454 1.799 1.00 0.00 H new ATOM 599 N ILE A 42 3.570 11.449 -0.034 1.00 0.00 N ATOM 600 CA ILE A 42 3.907 12.177 -1.245 1.00 0.00 C ATOM 601 C ILE A 42 3.106 11.608 -2.417 1.00 0.00 C ATOM 602 O ILE A 42 3.011 10.392 -2.576 1.00 0.00 O ATOM 603 CB ILE A 42 5.420 12.168 -1.471 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.077 10.996 -0.739 1.00 0.00 C ATOM 605 CG2 ILE A 42 6.042 13.509 -1.079 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.543 9.658 -1.255 1.00 0.00 C ATOM 0 H ILE A 42 3.401 10.452 -0.169 1.00 0.00 H new ATOM 0 HA ILE A 42 3.629 13.226 -1.149 1.00 0.00 H new ATOM 0 HB ILE A 42 5.605 12.027 -2.536 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.158 11.037 -0.875 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.887 11.079 0.331 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.118 13.475 -1.250 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.604 14.304 -1.683 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.848 13.706 -0.025 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.026 8.842 -0.718 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.466 9.610 -1.095 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.756 9.568 -2.320 1.00 0.00 H new ATOM 618 N PRO A 43 2.536 12.538 -3.229 1.00 0.00 N ATOM 619 CA PRO A 43 1.746 12.141 -4.383 1.00 0.00 C ATOM 620 C PRO A 43 2.645 11.648 -5.519 1.00 0.00 C ATOM 621 O PRO A 43 2.298 10.701 -6.224 1.00 0.00 O ATOM 622 CB PRO A 43 0.943 13.376 -4.754 1.00 0.00 C ATOM 623 CG PRO A 43 1.651 14.548 -4.092 1.00 0.00 C ATOM 624 CD PRO A 43 2.628 13.986 -3.072 1.00 0.00 C ATOM 0 HA PRO A 43 1.084 11.301 -4.171 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.902 13.505 -5.836 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.086 13.293 -4.404 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.178 15.146 -4.836 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.929 15.206 -3.607 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.642 14.341 -3.258 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.363 14.292 -2.060 1.00 0.00 H new ATOM 632 N GLY A 44 3.782 12.313 -5.662 1.00 0.00 N ATOM 633 CA GLY A 44 4.732 11.955 -6.701 1.00 0.00 C ATOM 634 C GLY A 44 4.819 10.436 -6.865 1.00 0.00 C ATOM 635 O GLY A 44 4.837 9.929 -7.986 1.00 0.00 O ATOM 0 H GLY A 44 4.067 13.098 -5.076 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.432 12.410 -7.645 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.715 12.354 -6.453 1.00 0.00 H new ATOM 639 N VAL A 45 4.870 9.752 -5.732 1.00 0.00 N ATOM 640 CA VAL A 45 4.954 8.302 -5.736 1.00 0.00 C ATOM 641 C VAL A 45 3.542 7.713 -5.709 1.00 0.00 C ATOM 642 O VAL A 45 2.567 8.439 -5.521 1.00 0.00 O ATOM 643 CB VAL A 45 5.823 7.825 -4.570 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.898 8.858 -4.229 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.966 7.501 -3.344 1.00 0.00 C ATOM 0 H VAL A 45 4.855 10.176 -4.804 1.00 0.00 H new ATOM 0 HA VAL A 45 5.435 7.950 -6.648 1.00 0.00 H new ATOM 0 HB VAL A 45 6.325 6.909 -4.880 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.501 8.494 -3.397 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.537 9.019 -5.098 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.423 9.798 -3.949 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.608 7.164 -2.530 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.424 8.394 -3.033 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.255 6.714 -3.595 1.00 0.00 H new ATOM 655 N PRO A 46 3.476 6.369 -5.905 1.00 0.00 N ATOM 656 CA PRO A 46 2.200 5.675 -5.905 1.00 0.00 C ATOM 657 C PRO A 46 1.654 5.529 -4.483 1.00 0.00 C ATOM 658 O PRO A 46 1.991 4.578 -3.780 1.00 0.00 O ATOM 659 CB PRO A 46 2.479 4.339 -6.574 1.00 0.00 C ATOM 660 CG PRO A 46 3.985 4.144 -6.504 1.00 0.00 C ATOM 661 CD PRO A 46 4.610 5.478 -6.131 1.00 0.00 C ATOM 0 HA PRO A 46 1.425 6.221 -6.443 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.956 3.530 -6.064 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.133 4.340 -7.608 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.238 3.384 -5.765 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.370 3.797 -7.463 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.228 5.390 -5.238 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.253 5.850 -6.928 1.00 0.00 H new ATOM 669 N TRP A 47 0.821 6.487 -4.102 1.00 0.00 N ATOM 670 CA TRP A 47 0.226 6.477 -2.776 1.00 0.00 C ATOM 671 C TRP A 47 0.005 5.019 -2.368 1.00 0.00 C ATOM 672 O TRP A 47 0.448 4.595 -1.302 1.00 0.00 O ATOM 673 CB TRP A 47 -1.058 7.308 -2.746 1.00 0.00 C ATOM 674 CG TRP A 47 -0.837 8.782 -2.401 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.260 9.523 -2.608 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.787 9.670 -1.775 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.088 10.818 -2.163 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.197 10.910 -1.640 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.102 9.433 -1.336 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.846 12.011 -1.068 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.738 10.543 -0.767 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.157 11.798 -0.625 1.00 0.00 C ATOM 0 H TRP A 47 0.544 7.275 -4.688 1.00 0.00 H new ATOM 0 HA TRP A 47 0.892 6.944 -2.050 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.544 7.242 -3.719 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.743 6.874 -2.018 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.166 9.153 -3.066 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.777 11.569 -2.209 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.583 8.471 -1.430 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.362 12.972 -0.974 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.751 10.415 -0.414 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.715 12.606 -0.175 1.00 0.00 H new ATOM 693 N CYS A 48 -0.680 4.292 -3.238 1.00 0.00 N ATOM 694 CA CYS A 48 -0.966 2.890 -2.982 1.00 0.00 C ATOM 695 C CYS A 48 0.127 2.048 -3.643 1.00 0.00 C ATOM 696 O CYS A 48 0.196 1.966 -4.869 1.00 0.00 O ATOM 697 CB CYS A 48 -2.362 2.499 -3.470 1.00 0.00 C ATOM 698 SG CYS A 48 -3.075 1.025 -2.654 1.00 0.00 S ATOM 0 H CYS A 48 -1.046 4.647 -4.121 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.964 2.706 -1.908 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.035 3.343 -3.317 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.318 2.317 -4.544 1.00 0.00 H new ATOM 703 N PHE A 49 0.955 1.445 -2.803 1.00 0.00 N ATOM 704 CA PHE A 49 2.041 0.612 -3.291 1.00 0.00 C ATOM 705 C PHE A 49 2.048 -0.747 -2.588 1.00 0.00 C ATOM 706 O PHE A 49 1.420 -0.913 -1.543 1.00 0.00 O ATOM 707 CB PHE A 49 3.345 1.345 -2.971 1.00 0.00 C ATOM 708 CG PHE A 49 3.412 1.902 -1.547 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.540 1.055 -0.491 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.345 3.244 -1.338 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.603 1.571 0.830 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.408 3.761 -0.017 1.00 0.00 C ATOM 713 CZ PHE A 49 3.536 2.914 1.040 1.00 0.00 C ATOM 0 H PHE A 49 0.896 1.517 -1.787 1.00 0.00 H new ATOM 0 HA PHE A 49 1.924 0.437 -4.361 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.181 0.662 -3.123 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.472 2.165 -3.677 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.594 -0.011 -0.657 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.244 3.917 -2.177 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.704 0.898 1.668 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.354 4.827 0.149 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.584 3.307 2.045 1.00 0.00 H new ATOM 723 N LYS A 50 2.765 -1.685 -3.190 1.00 0.00 N ATOM 724 CA LYS A 50 2.863 -3.024 -2.635 1.00 0.00 C ATOM 725 C LYS A 50 3.620 -2.967 -1.306 1.00 0.00 C ATOM 726 O LYS A 50 4.283 -1.975 -1.007 1.00 0.00 O ATOM 727 CB LYS A 50 3.481 -3.983 -3.654 1.00 0.00 C ATOM 728 CG LYS A 50 2.485 -4.315 -4.768 1.00 0.00 C ATOM 729 CD LYS A 50 2.428 -5.823 -5.020 1.00 0.00 C ATOM 730 CE LYS A 50 2.668 -6.142 -6.497 1.00 0.00 C ATOM 731 NZ LYS A 50 1.758 -7.217 -6.950 1.00 0.00 N ATOM 0 H LYS A 50 3.284 -1.544 -4.057 1.00 0.00 H new ATOM 0 HA LYS A 50 1.871 -3.420 -2.420 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.377 -3.535 -4.084 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.792 -4.900 -3.154 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.495 -3.950 -4.496 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.774 -3.800 -5.684 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.178 -6.326 -4.409 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.456 -6.210 -4.714 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.511 -5.247 -7.099 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.704 -6.448 -6.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.934 -7.421 -7.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.927 -8.075 -6.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.772 -6.912 -6.827 1.00 0.00 H new ATOM 745 N PRO A 51 3.492 -4.073 -0.524 1.00 0.00 N ATOM 746 CA PRO A 51 4.157 -4.158 0.765 1.00 0.00 C ATOM 747 C PRO A 51 5.656 -4.409 0.594 1.00 0.00 C ATOM 748 O PRO A 51 6.059 -5.446 0.068 1.00 0.00 O ATOM 749 CB PRO A 51 3.446 -5.283 1.500 1.00 0.00 C ATOM 750 CG PRO A 51 2.726 -6.090 0.432 1.00 0.00 C ATOM 751 CD PRO A 51 2.715 -5.266 -0.846 1.00 0.00 C ATOM 0 HA PRO A 51 4.097 -3.229 1.332 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.157 -5.904 2.045 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.742 -4.887 2.232 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.230 -7.042 0.268 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.708 -6.319 0.748 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.159 -5.816 -1.676 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.698 -5.008 -1.142 1.00 0.00 H new ATOM 759 N LEU A 52 6.441 -3.444 1.048 1.00 0.00 N ATOM 760 CA LEU A 52 7.887 -3.548 0.952 1.00 0.00 C ATOM 761 C LEU A 52 8.302 -5.011 1.122 1.00 0.00 C ATOM 762 O LEU A 52 7.850 -5.684 2.047 1.00 0.00 O ATOM 763 CB LEU A 52 8.560 -2.599 1.946 1.00 0.00 C ATOM 764 CG LEU A 52 10.069 -2.774 2.125 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.683 -1.561 2.827 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.387 -4.081 2.855 1.00 0.00 C ATOM 0 H LEU A 52 6.103 -2.586 1.484 1.00 0.00 H new ATOM 0 HA LEU A 52 8.226 -3.233 -0.035 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.369 -1.575 1.626 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.082 -2.724 2.918 1.00 0.00 H new ATOM 0 HG LEU A 52 10.525 -2.838 1.137 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.756 -1.712 2.942 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.504 -0.666 2.231 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.227 -1.440 3.809 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.466 -4.181 2.969 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.917 -4.072 3.839 1.00 0.00 H new ATOM 0 HD23 LEU A 52 10.004 -4.923 2.278 1.00 0.00 H new ATOM 778 N GLN A 53 9.157 -5.459 0.214 1.00 0.00 N ATOM 779 CA GLN A 53 9.637 -6.830 0.252 1.00 0.00 C ATOM 780 C GLN A 53 10.328 -7.114 1.587 1.00 0.00 C ATOM 781 O GLN A 53 11.552 -7.032 1.686 1.00 0.00 O ATOM 782 CB GLN A 53 10.575 -7.115 -0.923 1.00 0.00 C ATOM 783 CG GLN A 53 11.511 -5.932 -1.176 1.00 0.00 C ATOM 784 CD GLN A 53 11.027 -5.093 -2.361 1.00 0.00 C ATOM 785 OE1 GLN A 53 10.859 -5.576 -3.469 1.00 0.00 O ATOM 786 NE2 GLN A 53 10.814 -3.814 -2.067 1.00 0.00 N ATOM 0 H GLN A 53 9.529 -4.897 -0.552 1.00 0.00 H new ATOM 0 HA GLN A 53 8.780 -7.497 0.160 1.00 0.00 H new ATOM 0 HB2 GLN A 53 11.162 -8.010 -0.716 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.989 -7.318 -1.820 1.00 0.00 H new ATOM 0 HG2 GLN A 53 11.565 -5.309 -0.283 1.00 0.00 H new ATOM 0 HG3 GLN A 53 12.519 -6.297 -1.372 1.00 0.00 H new ATOM 0 HE21 GLN A 53 10.975 -3.475 -1.118 1.00 0.00 H new ATOM 0 HE22 GLN A 53 10.490 -3.172 -2.790 1.00 0.00 H new