USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot -161:sc= -1.21 USER MOD Single : A 25 HIS : no HD1:sc= -10.8! C(o=-11!,f=-8.5!) USER MOD Single : A 27 THR OG1 : rot 110:sc= -0.311 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -2.33! X(o=-2.3!,f=-2) USER MOD Single : A 33 ASN : amide:sc= -2.56! C(o=-2.6!,f=-6.2!) 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= -5.72! C(o=-5.7!,f=-5.4!) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.441 -3.165 6.621 1.00 0.00 N ATOM 130 CA GLN A 10 5.316 -3.634 5.251 1.00 0.00 C ATOM 131 C GLN A 10 5.113 -2.451 4.302 1.00 0.00 C ATOM 132 O GLN A 10 5.464 -2.528 3.126 1.00 0.00 O ATOM 133 CB GLN A 10 4.175 -4.645 5.119 1.00 0.00 C ATOM 134 CG GLN A 10 2.837 -4.015 5.513 1.00 0.00 C ATOM 135 CD GLN A 10 1.828 -5.088 5.928 1.00 0.00 C ATOM 136 OE1 GLN A 10 0.931 -5.454 5.185 1.00 0.00 O ATOM 137 NE2 GLN A 10 2.022 -5.569 7.152 1.00 0.00 N ATOM 0 HA GLN A 10 6.240 -4.142 4.976 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.122 -5.007 4.092 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.375 -5.509 5.752 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.988 -3.315 6.335 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.440 -3.442 4.675 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.792 -5.219 7.721 1.00 0.00 H new ATOM 0 HE22 GLN A 10 1.401 -6.288 7.522 1.00 0.00 H new ATOM 146 N CYS A 11 4.548 -1.385 4.849 1.00 0.00 N ATOM 147 CA CYS A 11 4.295 -0.188 4.065 1.00 0.00 C ATOM 148 C CYS A 11 5.285 0.893 4.505 1.00 0.00 C ATOM 149 O CYS A 11 4.920 2.061 4.627 1.00 0.00 O ATOM 150 CB CYS A 11 2.844 0.279 4.199 1.00 0.00 C ATOM 151 SG CYS A 11 1.641 -1.049 4.569 1.00 0.00 S ATOM 0 H CYS A 11 4.258 -1.325 5.825 1.00 0.00 H new ATOM 0 HA CYS A 11 4.442 -0.405 3.007 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.790 1.029 4.988 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.548 0.770 3.272 1.00 0.00 H new ATOM 156 N ALA A 12 6.518 0.464 4.731 1.00 0.00 N ATOM 157 CA ALA A 12 7.563 1.380 5.155 1.00 0.00 C ATOM 158 C ALA A 12 8.597 1.519 4.036 1.00 0.00 C ATOM 159 O ALA A 12 9.787 1.297 4.254 1.00 0.00 O ATOM 160 CB ALA A 12 8.182 0.880 6.462 1.00 0.00 C ATOM 0 H ALA A 12 6.817 -0.506 4.628 1.00 0.00 H new ATOM 0 HA ALA A 12 7.150 2.370 5.348 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.966 1.567 6.780 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.412 0.826 7.232 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.609 -0.111 6.307 1.00 0.00 H new ATOM 166 N VAL A 13 8.106 1.887 2.862 1.00 0.00 N ATOM 167 CA VAL A 13 8.972 2.059 1.708 1.00 0.00 C ATOM 168 C VAL A 13 9.390 3.527 1.604 1.00 0.00 C ATOM 169 O VAL A 13 8.651 4.418 2.020 1.00 0.00 O ATOM 170 CB VAL A 13 8.274 1.546 0.448 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.250 0.778 -0.446 1.00 0.00 C ATOM 172 CG2 VAL A 13 7.062 0.682 0.805 1.00 0.00 C ATOM 0 H VAL A 13 7.118 2.071 2.685 1.00 0.00 H new ATOM 0 HA VAL A 13 9.881 1.469 1.822 1.00 0.00 H new ATOM 0 HB VAL A 13 7.916 2.410 -0.111 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.728 0.424 -1.335 1.00 0.00 H new ATOM 0 HG12 VAL A 13 10.067 1.436 -0.743 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.652 -0.074 0.102 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.584 0.330 -0.109 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.387 -0.174 1.397 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.351 1.273 1.382 1.00 0.00 H new ATOM 182 N PRO A 14 10.606 3.739 1.032 1.00 0.00 N ATOM 183 CA PRO A 14 11.131 5.084 0.868 1.00 0.00 C ATOM 184 C PRO A 14 10.426 5.812 -0.278 1.00 0.00 C ATOM 185 O PRO A 14 10.724 6.973 -0.558 1.00 0.00 O ATOM 186 CB PRO A 14 12.620 4.898 0.626 1.00 0.00 C ATOM 187 CG PRO A 14 12.796 3.449 0.202 1.00 0.00 C ATOM 188 CD PRO A 14 11.509 2.709 0.528 1.00 0.00 C ATOM 0 HA PRO A 14 10.958 5.712 1.742 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.978 5.577 -0.148 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.192 5.113 1.528 1.00 0.00 H new ATOM 0 HG2 PRO A 14 13.013 3.387 -0.864 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.639 2.998 0.725 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.098 2.221 -0.356 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.677 1.931 1.273 1.00 0.00 H new ATOM 196 N ALA A 15 9.504 5.101 -0.910 1.00 0.00 N ATOM 197 CA ALA A 15 8.754 5.665 -2.019 1.00 0.00 C ATOM 198 C ALA A 15 9.504 5.397 -3.325 1.00 0.00 C ATOM 199 O ALA A 15 8.896 5.337 -4.393 1.00 0.00 O ATOM 200 CB ALA A 15 8.525 7.158 -1.774 1.00 0.00 C ATOM 0 H ALA A 15 9.259 4.139 -0.675 1.00 0.00 H new ATOM 0 HA ALA A 15 7.774 5.194 -2.099 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.962 7.581 -2.606 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.963 7.293 -0.850 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.486 7.665 -1.691 1.00 0.00 H new ATOM 206 N LYS A 16 10.814 5.242 -3.198 1.00 0.00 N ATOM 207 CA LYS A 16 11.653 4.982 -4.355 1.00 0.00 C ATOM 208 C LYS A 16 11.738 3.472 -4.587 1.00 0.00 C ATOM 209 O LYS A 16 12.515 3.012 -5.424 1.00 0.00 O ATOM 210 CB LYS A 16 13.016 5.657 -4.191 1.00 0.00 C ATOM 211 CG LYS A 16 13.781 5.066 -3.005 1.00 0.00 C ATOM 212 CD LYS A 16 14.764 3.989 -3.468 1.00 0.00 C ATOM 213 CE LYS A 16 16.002 4.616 -4.113 1.00 0.00 C ATOM 214 NZ LYS A 16 17.214 3.840 -3.771 1.00 0.00 N ATOM 0 H LYS A 16 11.315 5.292 -2.311 1.00 0.00 H new ATOM 0 HA LYS A 16 11.213 5.419 -5.251 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.600 5.533 -5.103 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.880 6.728 -4.043 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.321 5.857 -2.486 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.077 4.638 -2.291 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.064 3.376 -2.618 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.274 3.327 -4.182 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.878 4.649 -5.195 1.00 0.00 H new ATOM 0 HE3 LYS A 16 16.114 5.646 -3.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 18.045 4.279 -4.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 17.340 3.830 -2.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 17.111 2.865 -4.117 1.00 0.00 H new ATOM 228 N ASP A 17 10.930 2.742 -3.833 1.00 0.00 N ATOM 229 CA ASP A 17 10.905 1.294 -3.946 1.00 0.00 C ATOM 230 C ASP A 17 9.452 0.816 -3.994 1.00 0.00 C ATOM 231 O ASP A 17 9.164 -0.339 -3.681 1.00 0.00 O ATOM 232 CB ASP A 17 11.580 0.635 -2.742 1.00 0.00 C ATOM 233 CG ASP A 17 11.409 -0.883 -2.655 1.00 0.00 C ATOM 234 OD1 ASP A 17 11.427 -1.519 -3.731 1.00 0.00 O ATOM 235 OD2 ASP A 17 11.264 -1.373 -1.514 1.00 0.00 O ATOM 0 H ASP A 17 10.287 3.127 -3.141 1.00 0.00 H new ATOM 0 HA ASP A 17 11.440 1.018 -4.855 1.00 0.00 H new ATOM 0 HB2 ASP A 17 12.645 0.864 -2.771 1.00 0.00 H new ATOM 0 HB3 ASP A 17 11.182 1.083 -1.831 1.00 0.00 H new ATOM 240 N ARG A 18 8.575 1.727 -4.388 1.00 0.00 N ATOM 241 CA ARG A 18 7.160 1.413 -4.481 1.00 0.00 C ATOM 242 C ARG A 18 6.884 0.567 -5.725 1.00 0.00 C ATOM 243 O ARG A 18 7.469 0.801 -6.781 1.00 0.00 O ATOM 244 CB ARG A 18 6.315 2.688 -4.542 1.00 0.00 C ATOM 245 CG ARG A 18 6.798 3.715 -3.516 1.00 0.00 C ATOM 246 CD ARG A 18 6.152 3.471 -2.151 1.00 0.00 C ATOM 247 NE ARG A 18 5.759 4.760 -1.539 1.00 0.00 N ATOM 248 CZ ARG A 18 5.678 4.971 -0.218 1.00 0.00 C ATOM 249 NH1 ARG A 18 5.961 3.979 0.637 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.313 6.173 0.248 1.00 0.00 N ATOM 0 H ARG A 18 8.817 2.683 -4.647 1.00 0.00 H new ATOM 0 HA ARG A 18 6.886 0.852 -3.588 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.368 3.116 -5.543 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.269 2.445 -4.354 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.883 3.660 -3.424 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.558 4.720 -3.862 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.277 2.830 -2.263 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.850 2.947 -1.498 1.00 0.00 H new ATOM 0 HE ARG A 18 5.536 5.536 -2.162 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.238 3.064 0.282 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.899 4.139 1.642 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.097 6.928 -0.403 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.252 6.333 1.253 1.00 0.00 H new ATOM 264 N VAL A 19 5.993 -0.400 -5.559 1.00 0.00 N ATOM 265 CA VAL A 19 5.633 -1.282 -6.655 1.00 0.00 C ATOM 266 C VAL A 19 4.341 -0.781 -7.304 1.00 0.00 C ATOM 267 O VAL A 19 3.873 -1.355 -8.287 1.00 0.00 O ATOM 268 CB VAL A 19 5.530 -2.724 -6.154 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.633 -3.717 -7.314 1.00 0.00 C ATOM 270 CG2 VAL A 19 6.591 -3.012 -5.090 1.00 0.00 C ATOM 0 H VAL A 19 5.510 -0.592 -4.681 1.00 0.00 H new ATOM 0 HA VAL A 19 6.407 -1.273 -7.422 1.00 0.00 H new ATOM 0 HB VAL A 19 4.550 -2.849 -5.693 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.557 -4.734 -6.930 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.824 -3.535 -8.022 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.591 -3.590 -7.818 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.496 -4.044 -4.751 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.583 -2.860 -5.515 1.00 0.00 H new ATOM 0 HG23 VAL A 19 6.451 -2.338 -4.245 1.00 0.00 H new ATOM 280 N ASP A 20 3.802 0.283 -6.729 1.00 0.00 N ATOM 281 CA ASP A 20 2.573 0.868 -7.239 1.00 0.00 C ATOM 282 C ASP A 20 1.551 -0.242 -7.490 1.00 0.00 C ATOM 283 O ASP A 20 1.582 -0.896 -8.532 1.00 0.00 O ATOM 284 CB ASP A 20 2.817 1.594 -8.564 1.00 0.00 C ATOM 285 CG ASP A 20 1.556 1.910 -9.370 1.00 0.00 C ATOM 286 OD1 ASP A 20 1.028 0.962 -9.992 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.149 3.091 -9.347 1.00 0.00 O ATOM 0 H ASP A 20 4.193 0.756 -5.914 1.00 0.00 H new ATOM 0 HA ASP A 20 2.206 1.580 -6.500 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.342 2.527 -8.358 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.479 0.984 -9.178 1.00 0.00 H new ATOM 292 N CYS A 21 0.669 -0.422 -6.518 1.00 0.00 N ATOM 293 CA CYS A 21 -0.361 -1.442 -6.620 1.00 0.00 C ATOM 294 C CYS A 21 -1.342 -1.025 -7.717 1.00 0.00 C ATOM 295 O CYS A 21 -2.047 -1.864 -8.276 1.00 0.00 O ATOM 296 CB CYS A 21 -1.064 -1.672 -5.281 1.00 0.00 C ATOM 297 SG CYS A 21 -1.439 -3.422 -4.901 1.00 0.00 S ATOM 0 H CYS A 21 0.646 0.122 -5.655 1.00 0.00 H new ATOM 0 HA CYS A 21 0.093 -2.397 -6.885 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.439 -1.268 -4.485 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.995 -1.106 -5.274 1.00 0.00 H new ATOM 302 N GLY A 22 -1.357 0.271 -7.992 1.00 0.00 N ATOM 303 CA GLY A 22 -2.241 0.810 -9.012 1.00 0.00 C ATOM 304 C GLY A 22 -3.707 0.658 -8.603 1.00 0.00 C ATOM 305 O GLY A 22 -4.321 -0.379 -8.853 1.00 0.00 O ATOM 0 H GLY A 22 -0.771 0.964 -7.526 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.013 1.863 -9.176 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.068 0.295 -9.957 1.00 0.00 H new ATOM 309 N TYR A 23 -4.227 1.706 -7.981 1.00 0.00 N ATOM 310 CA TYR A 23 -5.609 1.702 -7.535 1.00 0.00 C ATOM 311 C TYR A 23 -6.271 3.059 -7.786 1.00 0.00 C ATOM 312 O TYR A 23 -5.606 4.093 -7.751 1.00 0.00 O ATOM 313 CB TYR A 23 -5.566 1.441 -6.028 1.00 0.00 C ATOM 314 CG TYR A 23 -5.635 -0.040 -5.651 1.00 0.00 C ATOM 315 CD1 TYR A 23 -6.779 -0.766 -5.914 1.00 0.00 C ATOM 316 CD2 TYR A 23 -4.555 -0.650 -5.047 1.00 0.00 C ATOM 317 CE1 TYR A 23 -6.845 -2.160 -5.559 1.00 0.00 C ATOM 318 CE2 TYR A 23 -4.621 -2.044 -4.692 1.00 0.00 C ATOM 319 CZ TYR A 23 -5.763 -2.730 -4.965 1.00 0.00 C ATOM 320 OH TYR A 23 -5.825 -4.047 -4.630 1.00 0.00 O ATOM 0 H TYR A 23 -3.715 2.564 -7.775 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.183 0.948 -8.074 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.648 1.866 -5.622 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.397 1.965 -5.555 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -7.625 -0.288 -6.386 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.660 -0.082 -4.840 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.734 -2.740 -5.760 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.782 -2.534 -4.220 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.137 -4.247 -3.961 1.00 0.00 H new ATOM 330 N PRO A 24 -7.606 3.009 -8.041 1.00 0.00 N ATOM 331 CA PRO A 24 -8.364 4.221 -8.298 1.00 0.00 C ATOM 332 C PRO A 24 -8.605 5.002 -7.005 1.00 0.00 C ATOM 333 O PRO A 24 -7.968 6.027 -6.767 1.00 0.00 O ATOM 334 CB PRO A 24 -9.651 3.749 -8.955 1.00 0.00 C ATOM 335 CG PRO A 24 -9.770 2.271 -8.621 1.00 0.00 C ATOM 336 CD PRO A 24 -8.425 1.802 -8.091 1.00 0.00 C ATOM 0 HA PRO A 24 -7.834 4.918 -8.947 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.509 4.305 -8.578 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.619 3.905 -10.033 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.550 2.110 -7.877 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.051 1.701 -9.507 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.524 1.349 -7.104 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.982 1.050 -8.744 1.00 0.00 H new ATOM 344 N HIS A 25 -9.526 4.488 -6.204 1.00 0.00 N ATOM 345 CA HIS A 25 -9.859 5.124 -4.940 1.00 0.00 C ATOM 346 C HIS A 25 -8.957 4.572 -3.834 1.00 0.00 C ATOM 347 O HIS A 25 -9.328 3.628 -3.139 1.00 0.00 O ATOM 348 CB HIS A 25 -11.348 4.963 -4.627 1.00 0.00 C ATOM 349 CG HIS A 25 -11.760 3.544 -4.316 1.00 0.00 C ATOM 350 ND1 HIS A 25 -13.006 3.219 -3.809 1.00 0.00 N ATOM 351 CD2 HIS A 25 -11.079 2.369 -4.445 1.00 0.00 C ATOM 352 CE1 HIS A 25 -13.061 1.905 -3.644 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.866 1.380 -4.039 1.00 0.00 N ATOM 0 H HIS A 25 -10.053 3.638 -6.405 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.675 6.196 -5.009 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.601 5.598 -3.778 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.928 5.321 -5.477 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.070 2.262 -4.815 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.904 1.348 -3.263 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -11.618 0.391 -4.025 1.00 0.00 H new ATOM 362 N VAL A 26 -7.789 5.185 -3.707 1.00 0.00 N ATOM 363 CA VAL A 26 -6.831 4.767 -2.697 1.00 0.00 C ATOM 364 C VAL A 26 -6.965 5.670 -1.469 1.00 0.00 C ATOM 365 O VAL A 26 -7.019 6.892 -1.595 1.00 0.00 O ATOM 366 CB VAL A 26 -5.419 4.764 -3.286 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.275 3.684 -4.360 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.053 6.142 -3.841 1.00 0.00 C ATOM 0 H VAL A 26 -7.484 5.967 -4.286 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.036 3.746 -2.374 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.721 4.531 -2.482 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.262 3.704 -4.762 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.472 2.706 -3.921 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.988 3.872 -5.163 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.045 6.112 -4.254 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.758 6.417 -4.626 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.095 6.880 -3.040 1.00 0.00 H new ATOM 378 N THR A 27 -7.014 5.032 -0.309 1.00 0.00 N ATOM 379 CA THR A 27 -7.141 5.762 0.941 1.00 0.00 C ATOM 380 C THR A 27 -6.386 5.040 2.059 1.00 0.00 C ATOM 381 O THR A 27 -5.914 3.920 1.872 1.00 0.00 O ATOM 382 CB THR A 27 -8.631 5.944 1.234 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.998 4.752 1.923 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.485 5.919 -0.036 1.00 0.00 C ATOM 0 H THR A 27 -6.968 4.018 -0.208 1.00 0.00 H new ATOM 0 HA THR A 27 -6.686 6.750 0.869 1.00 0.00 H new ATOM 0 HB THR A 27 -8.785 6.888 1.756 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.183 4.961 2.863 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.534 6.052 0.228 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.173 6.725 -0.700 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.357 4.962 -0.542 1.00 0.00 H new ATOM 392 N PRO A 28 -6.292 5.730 3.228 1.00 0.00 N ATOM 393 CA PRO A 28 -5.602 5.166 4.376 1.00 0.00 C ATOM 394 C PRO A 28 -6.447 4.080 5.044 1.00 0.00 C ATOM 395 O PRO A 28 -6.494 3.991 6.270 1.00 0.00 O ATOM 396 CB PRO A 28 -5.327 6.350 5.289 1.00 0.00 C ATOM 397 CG PRO A 28 -6.275 7.450 4.843 1.00 0.00 C ATOM 398 CD PRO A 28 -6.838 7.059 3.486 1.00 0.00 C ATOM 0 HA PRO A 28 -4.673 4.664 4.104 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.498 6.086 6.333 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.289 6.673 5.208 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.079 7.578 5.567 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.750 8.403 4.778 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.928 7.044 3.499 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.538 7.767 2.714 1.00 0.00 H new ATOM 406 N LYS A 29 -7.094 3.280 4.209 1.00 0.00 N ATOM 407 CA LYS A 29 -7.935 2.203 4.703 1.00 0.00 C ATOM 408 C LYS A 29 -8.506 1.423 3.518 1.00 0.00 C ATOM 409 O LYS A 29 -8.454 0.194 3.496 1.00 0.00 O ATOM 410 CB LYS A 29 -9.004 2.750 5.652 1.00 0.00 C ATOM 411 CG LYS A 29 -9.448 1.681 6.652 1.00 0.00 C ATOM 412 CD LYS A 29 -10.952 1.422 6.545 1.00 0.00 C ATOM 413 CE LYS A 29 -11.745 2.456 7.348 1.00 0.00 C ATOM 414 NZ LYS A 29 -12.942 2.891 6.594 1.00 0.00 N ATOM 0 H LYS A 29 -7.053 3.356 3.193 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.347 1.501 5.293 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.612 3.614 6.188 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.864 3.095 5.077 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.902 0.756 6.467 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.201 2.000 7.665 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.257 1.457 5.499 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.179 0.420 6.910 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -12.046 2.029 8.305 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.113 3.317 7.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.469 3.592 7.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.648 3.317 5.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.552 2.070 6.406 1.00 0.00 H new ATOM 428 N GLU A 30 -9.039 2.168 2.561 1.00 0.00 N ATOM 429 CA GLU A 30 -9.619 1.561 1.375 1.00 0.00 C ATOM 430 C GLU A 30 -8.525 0.927 0.514 1.00 0.00 C ATOM 431 O GLU A 30 -8.695 -0.179 0.004 1.00 0.00 O ATOM 432 CB GLU A 30 -10.423 2.586 0.572 1.00 0.00 C ATOM 433 CG GLU A 30 -10.890 1.995 -0.760 1.00 0.00 C ATOM 434 CD GLU A 30 -12.353 2.349 -1.034 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.604 3.539 -1.322 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.186 1.421 -0.950 1.00 0.00 O ATOM 0 H GLU A 30 -9.081 3.187 2.583 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.306 0.776 1.691 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -11.286 2.911 1.152 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.812 3.469 0.388 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.263 2.372 -1.569 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -10.771 0.912 -0.743 1.00 0.00 H new ATOM 443 N CYS A 31 -7.426 1.654 0.379 1.00 0.00 N ATOM 444 CA CYS A 31 -6.304 1.176 -0.412 1.00 0.00 C ATOM 445 C CYS A 31 -5.709 -0.046 0.289 1.00 0.00 C ATOM 446 O CYS A 31 -5.249 -0.980 -0.367 1.00 0.00 O ATOM 447 CB CYS A 31 -5.260 2.273 -0.632 1.00 0.00 C ATOM 448 SG CYS A 31 -3.554 1.665 -0.896 1.00 0.00 S ATOM 0 H CYS A 31 -7.288 2.571 0.804 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.650 0.891 -1.405 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.556 2.869 -1.495 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.264 2.938 0.232 1.00 0.00 H new ATOM 453 N ASN A 32 -5.737 -0.001 1.613 1.00 0.00 N ATOM 454 CA ASN A 32 -5.205 -1.094 2.410 1.00 0.00 C ATOM 455 C ASN A 32 -6.303 -2.136 2.636 1.00 0.00 C ATOM 456 O ASN A 32 -6.065 -3.169 3.260 1.00 0.00 O ATOM 457 CB ASN A 32 -4.735 -0.599 3.780 1.00 0.00 C ATOM 458 CG ASN A 32 -5.498 -1.298 4.907 1.00 0.00 C ATOM 459 OD1 ASN A 32 -4.961 -2.109 5.644 1.00 0.00 O ATOM 460 ND2 ASN A 32 -6.775 -0.940 4.999 1.00 0.00 N ATOM 0 H ASN A 32 -6.120 0.775 2.154 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.360 -1.523 1.872 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.666 -0.784 3.890 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.881 0.479 3.851 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -7.369 -1.350 5.719 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.161 -0.255 4.349 1.00 0.00 H new ATOM 467 N ASN A 33 -7.482 -1.829 2.115 1.00 0.00 N ATOM 468 CA ASN A 33 -8.617 -2.726 2.251 1.00 0.00 C ATOM 469 C ASN A 33 -8.772 -3.544 0.968 1.00 0.00 C ATOM 470 O ASN A 33 -9.089 -4.731 1.019 1.00 0.00 O ATOM 471 CB ASN A 33 -9.913 -1.944 2.474 1.00 0.00 C ATOM 472 CG ASN A 33 -11.125 -2.878 2.466 1.00 0.00 C ATOM 473 OD1 ASN A 33 -11.257 -3.759 1.632 1.00 0.00 O ATOM 474 ND2 ASN A 33 -12.000 -2.637 3.438 1.00 0.00 N ATOM 0 H ASN A 33 -7.676 -0.971 1.598 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.435 -3.373 3.109 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.863 -1.415 3.426 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -10.025 -1.190 1.695 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.843 -3.206 3.518 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.828 -1.883 4.103 1.00 0.00 H new ATOM 481 N ARG A 34 -8.543 -2.875 -0.153 1.00 0.00 N ATOM 482 CA ARG A 34 -8.653 -3.526 -1.448 1.00 0.00 C ATOM 483 C ARG A 34 -7.662 -4.688 -1.545 1.00 0.00 C ATOM 484 O ARG A 34 -7.909 -5.661 -2.255 1.00 0.00 O ATOM 485 CB ARG A 34 -8.383 -2.538 -2.585 1.00 0.00 C ATOM 486 CG ARG A 34 -9.287 -2.825 -3.786 1.00 0.00 C ATOM 487 CD ARG A 34 -9.016 -4.218 -4.356 1.00 0.00 C ATOM 488 NE ARG A 34 -9.445 -4.278 -5.771 1.00 0.00 N ATOM 489 CZ ARG A 34 -9.343 -5.370 -6.541 1.00 0.00 C ATOM 490 NH1 ARG A 34 -8.826 -6.499 -6.038 1.00 0.00 N ATOM 491 NH2 ARG A 34 -9.758 -5.333 -7.815 1.00 0.00 N ATOM 0 H ARG A 34 -8.282 -1.890 -0.191 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.671 -3.904 -1.544 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.550 -1.520 -2.234 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.338 -2.603 -2.888 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -10.332 -2.748 -3.486 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.121 -2.074 -4.558 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -7.954 -4.451 -4.279 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -9.550 -4.969 -3.773 1.00 0.00 H new ATOM 0 HE ARG A 34 -9.843 -3.436 -6.186 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -8.510 -6.528 -5.069 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -8.749 -7.330 -6.624 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -10.151 -4.474 -8.198 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -9.680 -6.164 -8.401 1.00 0.00 H new ATOM 505 N GLY A 35 -6.562 -4.547 -0.820 1.00 0.00 N ATOM 506 CA GLY A 35 -5.532 -5.572 -0.816 1.00 0.00 C ATOM 507 C GLY A 35 -4.176 -4.990 -1.220 1.00 0.00 C ATOM 508 O GLY A 35 -3.709 -5.213 -2.336 1.00 0.00 O ATOM 0 H GLY A 35 -6.362 -3.739 -0.231 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.460 -6.016 0.177 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.808 -6.372 -1.503 1.00 0.00 H new ATOM 512 N CYS A 36 -3.583 -4.256 -0.291 1.00 0.00 N ATOM 513 CA CYS A 36 -2.290 -3.640 -0.536 1.00 0.00 C ATOM 514 C CYS A 36 -1.997 -2.666 0.607 1.00 0.00 C ATOM 515 O CYS A 36 -2.573 -2.781 1.688 1.00 0.00 O ATOM 516 CB CYS A 36 -2.242 -2.949 -1.901 1.00 0.00 C ATOM 517 SG CYS A 36 -0.910 -3.533 -3.011 1.00 0.00 S ATOM 0 H CYS A 36 -3.974 -4.074 0.633 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.518 -4.409 -0.564 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.200 -3.094 -2.400 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.122 -1.877 -1.746 1.00 0.00 H new ATOM 522 N CYS A 37 -1.101 -1.730 0.329 1.00 0.00 N ATOM 523 CA CYS A 37 -0.725 -0.737 1.321 1.00 0.00 C ATOM 524 C CYS A 37 -1.030 0.650 0.752 1.00 0.00 C ATOM 525 O CYS A 37 -0.998 0.848 -0.462 1.00 0.00 O ATOM 526 CB CYS A 37 0.743 -0.875 1.731 1.00 0.00 C ATOM 527 SG CYS A 37 1.058 -2.100 3.053 1.00 0.00 S ATOM 0 H CYS A 37 -0.625 -1.638 -0.568 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.305 -0.891 2.231 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.327 -1.151 0.853 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.106 0.098 2.062 1.00 0.00 H new ATOM 532 N PHE A 38 -1.319 1.575 1.656 1.00 0.00 N ATOM 533 CA PHE A 38 -1.630 2.938 1.259 1.00 0.00 C ATOM 534 C PHE A 38 -0.576 3.915 1.783 1.00 0.00 C ATOM 535 O PHE A 38 0.313 3.528 2.539 1.00 0.00 O ATOM 536 CB PHE A 38 -2.985 3.286 1.879 1.00 0.00 C ATOM 537 CG PHE A 38 -3.387 4.753 1.711 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.998 5.164 0.568 1.00 0.00 C ATOM 539 CD2 PHE A 38 -3.133 5.645 2.706 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.371 6.525 0.412 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.506 7.007 2.550 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.117 7.418 1.407 1.00 0.00 C ATOM 0 H PHE A 38 -1.344 1.407 2.662 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.649 3.014 0.172 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.752 2.656 1.429 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.959 3.046 2.942 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.200 4.455 -0.221 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.648 5.318 3.614 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.856 6.851 -0.496 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.304 7.716 3.339 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.401 8.453 1.289 1.00 0.00 H new ATOM 552 N ASP A 39 -0.711 5.164 1.361 1.00 0.00 N ATOM 553 CA ASP A 39 0.218 6.200 1.778 1.00 0.00 C ATOM 554 C ASP A 39 -0.176 7.526 1.124 1.00 0.00 C ATOM 555 O ASP A 39 -0.627 7.548 -0.020 1.00 0.00 O ATOM 556 CB ASP A 39 1.647 5.865 1.344 1.00 0.00 C ATOM 557 CG ASP A 39 2.670 6.979 1.575 1.00 0.00 C ATOM 558 OD1 ASP A 39 2.974 7.234 2.760 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.125 7.550 0.560 1.00 0.00 O ATOM 0 H ASP A 39 -1.450 5.482 0.734 1.00 0.00 H new ATOM 0 HA ASP A 39 0.178 6.271 2.865 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.974 4.974 1.880 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.639 5.613 0.283 1.00 0.00 H new ATOM 564 N SER A 40 0.009 8.599 1.879 1.00 0.00 N ATOM 565 CA SER A 40 -0.322 9.926 1.388 1.00 0.00 C ATOM 566 C SER A 40 0.817 10.899 1.702 1.00 0.00 C ATOM 567 O SER A 40 0.639 12.113 1.623 1.00 0.00 O ATOM 568 CB SER A 40 -1.632 10.428 1.997 1.00 0.00 C ATOM 569 OG SER A 40 -1.523 10.635 3.403 1.00 0.00 O ATOM 0 H SER A 40 0.384 8.576 2.827 1.00 0.00 H new ATOM 0 HA SER A 40 -0.454 9.868 0.308 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.922 11.362 1.515 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.424 9.707 1.797 1.00 0.00 H new ATOM 0 HG SER A 40 -2.380 10.957 3.754 1.00 0.00 H new ATOM 575 N ARG A 41 1.960 10.328 2.051 1.00 0.00 N ATOM 576 CA ARG A 41 3.127 11.130 2.377 1.00 0.00 C ATOM 577 C ARG A 41 3.513 12.014 1.189 1.00 0.00 C ATOM 578 O ARG A 41 3.753 13.209 1.352 1.00 0.00 O ATOM 579 CB ARG A 41 4.317 10.244 2.752 1.00 0.00 C ATOM 580 CG ARG A 41 5.149 10.885 3.865 1.00 0.00 C ATOM 581 CD ARG A 41 6.626 10.957 3.473 1.00 0.00 C ATOM 582 NE ARG A 41 7.404 11.610 4.550 1.00 0.00 N ATOM 583 CZ ARG A 41 8.731 11.793 4.513 1.00 0.00 C ATOM 584 NH1 ARG A 41 9.436 11.374 3.453 1.00 0.00 N ATOM 585 NH2 ARG A 41 9.353 12.395 5.535 1.00 0.00 N ATOM 0 H ARG A 41 2.103 9.320 2.115 1.00 0.00 H new ATOM 0 HA ARG A 41 2.871 11.756 3.232 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.959 9.267 3.077 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.943 10.079 1.875 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.775 11.888 4.072 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.040 10.308 4.783 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.012 9.954 3.291 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.737 11.515 2.543 1.00 0.00 H new ATOM 0 HE ARG A 41 6.898 11.941 5.372 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.962 10.916 2.674 1.00 0.00 H new ATOM 0 HH12 ARG A 41 10.446 11.513 3.425 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.817 12.714 6.342 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.363 12.534 5.507 1.00 0.00 H new ATOM 599 N ILE A 42 3.560 11.392 0.020 1.00 0.00 N ATOM 600 CA ILE A 42 3.913 12.107 -1.195 1.00 0.00 C ATOM 601 C ILE A 42 3.117 11.532 -2.368 1.00 0.00 C ATOM 602 O ILE A 42 3.036 10.315 -2.532 1.00 0.00 O ATOM 603 CB ILE A 42 5.427 12.085 -1.409 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.070 10.911 -0.667 1.00 0.00 C ATOM 605 CG2 ILE A 42 6.055 13.424 -1.016 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.524 9.576 -1.177 1.00 0.00 C ATOM 0 H ILE A 42 3.359 10.401 -0.112 1.00 0.00 H new ATOM 0 HA ILE A 42 3.642 13.160 -1.111 1.00 0.00 H new ATOM 0 HB ILE A 42 5.619 11.938 -2.472 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.151 10.940 -0.800 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.878 11.002 0.402 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.132 13.382 -1.178 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.627 14.220 -1.626 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.854 13.625 0.036 1.00 0.00 H new ATOM 0 HD11 ILE A 42 5.997 8.758 -0.634 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.446 9.540 -1.020 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.740 9.477 -2.241 1.00 0.00 H new ATOM 618 N PRO A 43 2.535 12.458 -3.177 1.00 0.00 N ATOM 619 CA PRO A 43 1.749 12.055 -4.331 1.00 0.00 C ATOM 620 C PRO A 43 2.652 11.578 -5.470 1.00 0.00 C ATOM 621 O PRO A 43 2.311 10.637 -6.185 1.00 0.00 O ATOM 622 CB PRO A 43 0.931 13.283 -4.696 1.00 0.00 C ATOM 623 CG PRO A 43 1.625 14.460 -4.031 1.00 0.00 C ATOM 624 CD PRO A 43 2.610 13.907 -3.014 1.00 0.00 C ATOM 0 HA PRO A 43 1.098 11.206 -4.122 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.887 13.416 -5.777 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.096 13.186 -4.345 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.143 15.067 -4.774 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.896 15.107 -3.543 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.619 14.275 -3.199 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.343 14.206 -2.000 1.00 0.00 H new ATOM 632 N GLY A 44 3.787 12.249 -5.604 1.00 0.00 N ATOM 633 CA GLY A 44 4.742 11.905 -6.644 1.00 0.00 C ATOM 634 C GLY A 44 4.848 10.388 -6.810 1.00 0.00 C ATOM 635 O GLY A 44 4.951 9.888 -7.929 1.00 0.00 O ATOM 0 H GLY A 44 4.067 13.029 -5.009 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.436 12.357 -7.587 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.720 12.317 -6.395 1.00 0.00 H new ATOM 639 N VAL A 45 4.821 9.697 -5.679 1.00 0.00 N ATOM 640 CA VAL A 45 4.913 8.247 -5.686 1.00 0.00 C ATOM 641 C VAL A 45 3.505 7.651 -5.650 1.00 0.00 C ATOM 642 O VAL A 45 2.525 8.373 -5.471 1.00 0.00 O ATOM 643 CB VAL A 45 5.792 7.774 -4.526 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.871 8.808 -4.198 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.947 7.453 -3.293 1.00 0.00 C ATOM 0 H VAL A 45 4.737 10.115 -4.752 1.00 0.00 H new ATOM 0 HA VAL A 45 5.390 7.898 -6.602 1.00 0.00 H new ATOM 0 HB VAL A 45 6.291 6.857 -4.837 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.481 8.447 -3.370 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.502 8.965 -5.073 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.399 9.750 -3.917 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.596 7.119 -2.484 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.407 8.346 -2.980 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.235 6.664 -3.535 1.00 0.00 H new ATOM 655 N PRO A 46 3.446 6.303 -5.828 1.00 0.00 N ATOM 656 CA PRO A 46 2.174 5.601 -5.817 1.00 0.00 C ATOM 657 C PRO A 46 1.631 5.472 -4.393 1.00 0.00 C ATOM 658 O PRO A 46 1.962 4.524 -3.682 1.00 0.00 O ATOM 659 CB PRO A 46 2.461 4.258 -6.468 1.00 0.00 C ATOM 660 CG PRO A 46 3.968 4.073 -6.397 1.00 0.00 C ATOM 661 CD PRO A 46 4.586 5.416 -6.042 1.00 0.00 C ATOM 0 HA PRO A 46 1.394 6.134 -6.361 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.944 3.453 -5.946 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.114 4.243 -7.501 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.226 3.324 -5.648 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.354 3.715 -7.352 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.205 5.343 -5.148 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.227 5.781 -6.844 1.00 0.00 H new ATOM 669 N TRP A 47 0.806 6.438 -4.018 1.00 0.00 N ATOM 670 CA TRP A 47 0.214 6.444 -2.691 1.00 0.00 C ATOM 671 C TRP A 47 -0.016 4.991 -2.270 1.00 0.00 C ATOM 672 O TRP A 47 0.403 4.581 -1.189 1.00 0.00 O ATOM 673 CB TRP A 47 -1.065 7.284 -2.665 1.00 0.00 C ATOM 674 CG TRP A 47 -0.834 8.760 -2.335 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.267 9.491 -2.553 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.777 9.660 -1.715 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.104 10.791 -2.120 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.178 10.897 -1.594 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.091 9.435 -1.270 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.819 12.007 -1.031 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.718 10.555 -0.709 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.129 11.807 -0.581 1.00 0.00 C ATOM 0 H TRP A 47 0.533 7.222 -4.610 1.00 0.00 H new ATOM 0 HA TRP A 47 0.885 6.913 -1.971 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.555 7.212 -3.636 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.750 6.861 -1.930 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.169 9.111 -3.010 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.797 11.537 -2.176 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.579 8.475 -1.354 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.329 12.966 -0.948 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.730 10.437 -0.351 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.680 12.622 -0.136 1.00 0.00 H new ATOM 693 N CYS A 48 -0.682 4.253 -3.146 1.00 0.00 N ATOM 694 CA CYS A 48 -0.973 2.855 -2.878 1.00 0.00 C ATOM 695 C CYS A 48 0.119 2.004 -3.528 1.00 0.00 C ATOM 696 O CYS A 48 0.199 1.919 -4.753 1.00 0.00 O ATOM 697 CB CYS A 48 -2.369 2.463 -3.368 1.00 0.00 C ATOM 698 SG CYS A 48 -3.078 0.981 -2.561 1.00 0.00 S ATOM 0 H CYS A 48 -1.028 4.597 -4.042 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.976 2.682 -1.802 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.044 3.304 -3.209 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.326 2.288 -4.443 1.00 0.00 H new ATOM 703 N PHE A 49 0.934 1.394 -2.679 1.00 0.00 N ATOM 704 CA PHE A 49 2.019 0.553 -3.156 1.00 0.00 C ATOM 705 C PHE A 49 2.027 -0.794 -2.430 1.00 0.00 C ATOM 706 O PHE A 49 1.408 -0.940 -1.377 1.00 0.00 O ATOM 707 CB PHE A 49 3.324 1.291 -2.853 1.00 0.00 C ATOM 708 CG PHE A 49 3.405 1.853 -1.432 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.556 1.011 -0.375 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.326 3.196 -1.227 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.631 1.534 0.944 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.401 3.718 0.092 1.00 0.00 C ATOM 713 CZ PHE A 49 3.552 2.876 1.149 1.00 0.00 C ATOM 0 H PHE A 49 0.865 1.466 -1.664 1.00 0.00 H new ATOM 0 HA PHE A 49 1.900 0.360 -4.222 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.160 0.610 -3.012 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.440 2.109 -3.564 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.619 -0.055 -0.538 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.206 3.865 -2.067 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.751 0.866 1.784 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.338 4.784 0.255 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.609 3.273 2.152 1.00 0.00 H new ATOM 723 N LYS A 50 2.736 -1.744 -3.022 1.00 0.00 N ATOM 724 CA LYS A 50 2.834 -3.074 -2.444 1.00 0.00 C ATOM 725 C LYS A 50 3.641 -3.004 -1.146 1.00 0.00 C ATOM 726 O LYS A 50 4.328 -2.016 -0.891 1.00 0.00 O ATOM 727 CB LYS A 50 3.399 -4.062 -3.467 1.00 0.00 C ATOM 728 CG LYS A 50 2.397 -4.316 -4.595 1.00 0.00 C ATOM 729 CD LYS A 50 2.287 -5.811 -4.904 1.00 0.00 C ATOM 730 CE LYS A 50 2.414 -6.071 -6.406 1.00 0.00 C ATOM 731 NZ LYS A 50 1.364 -7.009 -6.860 1.00 0.00 N ATOM 0 H LYS A 50 3.248 -1.619 -3.895 1.00 0.00 H new ATOM 0 HA LYS A 50 1.845 -3.450 -2.184 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.328 -3.670 -3.882 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.643 -5.003 -2.973 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.419 -3.926 -4.312 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.708 -3.778 -5.490 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.066 -6.355 -4.370 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.330 -6.191 -4.545 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.331 -5.131 -6.952 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.399 -6.483 -6.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.465 -7.175 -7.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.461 -7.911 -6.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.427 -6.602 -6.666 1.00 0.00 H new ATOM 745 N PRO A 51 3.527 -4.093 -0.340 1.00 0.00 N ATOM 746 CA PRO A 51 4.238 -4.165 0.926 1.00 0.00 C ATOM 747 C PRO A 51 5.726 -4.440 0.704 1.00 0.00 C ATOM 748 O PRO A 51 6.094 -5.480 0.158 1.00 0.00 O ATOM 749 CB PRO A 51 3.540 -5.265 1.707 1.00 0.00 C ATOM 750 CG PRO A 51 2.770 -6.081 0.681 1.00 0.00 C ATOM 751 CD PRO A 51 2.723 -5.281 -0.610 1.00 0.00 C ATOM 0 HA PRO A 51 4.211 -3.225 1.478 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.262 -5.886 2.237 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.868 -4.846 2.456 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.255 -7.043 0.516 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.761 -6.289 1.038 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.129 -5.852 -1.445 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.699 -5.015 -0.874 1.00 0.00 H new ATOM 759 N LEU A 52 6.543 -3.491 1.138 1.00 0.00 N ATOM 760 CA LEU A 52 7.983 -3.619 0.994 1.00 0.00 C ATOM 761 C LEU A 52 8.371 -5.096 1.088 1.00 0.00 C ATOM 762 O LEU A 52 8.037 -5.769 2.062 1.00 0.00 O ATOM 763 CB LEU A 52 8.704 -2.728 2.008 1.00 0.00 C ATOM 764 CG LEU A 52 10.232 -2.809 2.004 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.837 -1.784 2.965 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.706 -4.231 2.309 1.00 0.00 C ATOM 0 H LEU A 52 6.235 -2.630 1.590 1.00 0.00 H new ATOM 0 HA LEU A 52 8.301 -3.267 0.012 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.414 -1.694 1.824 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.349 -2.986 3.006 1.00 0.00 H new ATOM 0 HG LEU A 52 10.585 -2.560 1.003 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.924 -1.862 2.943 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.539 -0.780 2.661 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.479 -1.978 3.976 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.796 -4.261 2.300 1.00 0.00 H new ATOM 0 HD22 LEU A 52 10.343 -4.533 3.291 1.00 0.00 H new ATOM 0 HD23 LEU A 52 10.318 -4.914 1.553 1.00 0.00 H new ATOM 778 N GLN A 53 9.073 -5.557 0.063 1.00 0.00 N ATOM 779 CA GLN A 53 9.510 -6.941 0.017 1.00 0.00 C ATOM 780 C GLN A 53 10.587 -7.193 1.075 1.00 0.00 C ATOM 781 O GLN A 53 11.689 -7.632 0.752 1.00 0.00 O ATOM 782 CB GLN A 53 10.016 -7.311 -1.379 1.00 0.00 C ATOM 783 CG GLN A 53 10.684 -6.112 -2.055 1.00 0.00 C ATOM 784 CD GLN A 53 11.604 -5.375 -1.080 1.00 0.00 C ATOM 785 OE1 GLN A 53 12.548 -5.927 -0.539 1.00 0.00 O ATOM 786 NE2 GLN A 53 11.278 -4.100 -0.887 1.00 0.00 N ATOM 0 H GLN A 53 9.350 -4.996 -0.742 1.00 0.00 H new ATOM 0 HA GLN A 53 8.654 -7.579 0.238 1.00 0.00 H new ATOM 0 HB2 GLN A 53 10.727 -8.134 -1.306 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.184 -7.661 -1.990 1.00 0.00 H new ATOM 0 HG2 GLN A 53 11.258 -6.450 -2.918 1.00 0.00 H new ATOM 0 HG3 GLN A 53 9.921 -5.429 -2.428 1.00 0.00 H new ATOM 0 HE21 GLN A 53 10.475 -3.700 -1.372 1.00 0.00 H new ATOM 0 HE22 GLN A 53 11.831 -3.522 -0.254 1.00 0.00 H new