USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 214 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 1 ARG N :NH3+ -166:sc= -0.101 (180deg=-0.29) USER MOD Single : A 8 MET CE :methyl -169:sc= -0.0186 (180deg=-0.318) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 156:sc= -0.214 (180deg=-0.953) USER MOD Single : A 14 SER OG : rot 180:sc= -0.191 USER MOD Single : A 25 HIS : no HD1:sc= -0.0726 X(o=-0.073,f=-0.19) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 4.576 8.591 -8.769 1.00 0.00 N ATOM 2 CA ARG A 1 5.005 7.281 -9.343 1.00 0.00 C ATOM 3 C ARG A 1 6.076 6.669 -8.432 1.00 0.00 C ATOM 4 O ARG A 1 6.291 5.468 -8.418 1.00 0.00 O ATOM 5 CB ARG A 1 5.553 7.456 -10.779 1.00 0.00 C ATOM 6 CG ARG A 1 5.717 6.098 -11.475 1.00 0.00 C ATOM 7 CD ARG A 1 4.367 5.456 -11.846 1.00 0.00 C ATOM 8 NE ARG A 1 4.616 4.477 -12.940 1.00 0.00 N ATOM 9 CZ ARG A 1 3.619 3.870 -13.523 1.00 0.00 C ATOM 10 NH1 ARG A 1 2.812 3.155 -12.790 1.00 0.00 N ATOM 11 NH2 ARG A 1 3.481 3.976 -14.816 1.00 0.00 N ATOM 0 H1 ARG A 1 3.698 8.902 -9.232 1.00 0.00 H new ATOM 0 H2 ARG A 1 4.410 8.485 -7.748 1.00 0.00 H new ATOM 0 H3 ARG A 1 5.321 9.300 -8.927 1.00 0.00 H new ATOM 0 HA ARG A 1 4.144 6.615 -9.400 1.00 0.00 H new ATOM 0 HB2 ARG A 1 4.875 8.085 -11.356 1.00 0.00 H new ATOM 0 HB3 ARG A 1 6.514 7.970 -10.745 1.00 0.00 H new ATOM 0 HG2 ARG A 1 6.314 6.226 -12.378 1.00 0.00 H new ATOM 0 HG3 ARG A 1 6.269 5.423 -10.821 1.00 0.00 H new ATOM 0 HD2 ARG A 1 3.929 4.959 -10.980 1.00 0.00 H new ATOM 0 HD3 ARG A 1 3.657 6.218 -12.169 1.00 0.00 H new ATOM 0 HE ARG A 1 5.572 4.280 -13.236 1.00 0.00 H new ATOM 0 HH11 ARG A 1 2.968 3.080 -11.785 1.00 0.00 H new ATOM 0 HH12 ARG A 1 2.025 2.671 -13.222 1.00 0.00 H new ATOM 0 HH21 ARG A 1 4.147 4.527 -15.357 1.00 0.00 H new ATOM 0 HH22 ARG A 1 2.707 3.507 -15.286 1.00 0.00 H new ATOM 27 N VAL A 2 6.726 7.500 -7.645 1.00 0.00 N ATOM 28 CA VAL A 2 7.778 6.949 -6.738 1.00 0.00 C ATOM 29 C VAL A 2 7.068 6.048 -5.711 1.00 0.00 C ATOM 30 O VAL A 2 6.244 6.503 -4.933 1.00 0.00 O ATOM 31 CB VAL A 2 8.602 8.113 -6.098 1.00 0.00 C ATOM 32 CG1 VAL A 2 7.916 8.777 -4.898 1.00 0.00 C ATOM 33 CG2 VAL A 2 9.971 7.610 -5.617 1.00 0.00 C ATOM 0 H VAL A 2 6.577 8.508 -7.594 1.00 0.00 H new ATOM 0 HA VAL A 2 8.508 6.344 -7.275 1.00 0.00 H new ATOM 0 HB VAL A 2 8.698 8.853 -6.893 1.00 0.00 H new ATOM 0 HG11 VAL A 2 8.551 9.574 -4.511 1.00 0.00 H new ATOM 0 HG12 VAL A 2 6.959 9.195 -5.211 1.00 0.00 H new ATOM 0 HG13 VAL A 2 7.749 8.035 -4.118 1.00 0.00 H new ATOM 0 HG21 VAL A 2 10.528 8.436 -5.175 1.00 0.00 H new ATOM 0 HG22 VAL A 2 9.830 6.828 -4.871 1.00 0.00 H new ATOM 0 HG23 VAL A 2 10.529 7.208 -6.463 1.00 0.00 H new ATOM 43 N CYS A 3 7.231 4.744 -5.873 1.00 0.00 N ATOM 44 CA CYS A 3 6.595 3.756 -4.928 1.00 0.00 C ATOM 45 C CYS A 3 7.422 2.465 -4.777 1.00 0.00 C ATOM 46 O CYS A 3 7.203 1.516 -5.504 1.00 0.00 O ATOM 47 CB CYS A 3 5.228 3.296 -5.472 1.00 0.00 C ATOM 48 SG CYS A 3 4.390 1.955 -4.584 1.00 0.00 S ATOM 0 H CYS A 3 7.780 4.323 -6.623 1.00 0.00 H new ATOM 0 HA CYS A 3 6.517 4.277 -3.974 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.562 4.159 -5.486 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.365 2.982 -6.507 1.00 0.00 H new ATOM 53 N PRO A 4 8.421 2.449 -3.918 1.00 0.00 N ATOM 54 CA PRO A 4 9.232 1.219 -3.728 1.00 0.00 C ATOM 55 C PRO A 4 8.342 0.079 -3.194 1.00 0.00 C ATOM 56 O PRO A 4 7.465 0.314 -2.388 1.00 0.00 O ATOM 57 CB PRO A 4 10.308 1.656 -2.707 1.00 0.00 C ATOM 58 CG PRO A 4 10.380 3.199 -2.789 1.00 0.00 C ATOM 59 CD PRO A 4 8.975 3.650 -3.239 1.00 0.00 C ATOM 0 HA PRO A 4 9.678 0.832 -4.644 1.00 0.00 H new ATOM 0 HB2 PRO A 4 10.044 1.332 -1.700 1.00 0.00 H new ATOM 0 HB3 PRO A 4 11.273 1.208 -2.943 1.00 0.00 H new ATOM 0 HG2 PRO A 4 10.641 3.632 -1.824 1.00 0.00 H new ATOM 0 HG3 PRO A 4 11.142 3.520 -3.499 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.360 3.950 -2.391 1.00 0.00 H new ATOM 0 HD3 PRO A 4 9.026 4.504 -3.914 1.00 0.00 H new ATOM 67 N ARG A 5 8.570 -1.137 -3.636 1.00 0.00 N ATOM 68 CA ARG A 5 7.720 -2.286 -3.144 1.00 0.00 C ATOM 69 C ARG A 5 8.239 -2.735 -1.763 1.00 0.00 C ATOM 70 O ARG A 5 9.364 -3.186 -1.671 1.00 0.00 O ATOM 71 CB ARG A 5 7.764 -3.512 -4.106 1.00 0.00 C ATOM 72 CG ARG A 5 7.281 -3.166 -5.528 1.00 0.00 C ATOM 73 CD ARG A 5 7.236 -4.437 -6.395 1.00 0.00 C ATOM 74 NE ARG A 5 6.664 -4.106 -7.730 1.00 0.00 N ATOM 75 CZ ARG A 5 7.290 -3.265 -8.505 1.00 0.00 C ATOM 76 NH1 ARG A 5 8.541 -3.494 -8.795 1.00 0.00 N ATOM 77 NH2 ARG A 5 6.651 -2.218 -8.953 1.00 0.00 N ATOM 0 H ARG A 5 9.296 -1.388 -4.307 1.00 0.00 H new ATOM 0 HA ARG A 5 6.690 -1.933 -3.092 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.784 -3.894 -4.155 1.00 0.00 H new ATOM 0 HB3 ARG A 5 7.144 -4.311 -3.700 1.00 0.00 H new ATOM 0 HG2 ARG A 5 6.291 -2.711 -5.484 1.00 0.00 H new ATOM 0 HG3 ARG A 5 7.949 -2.432 -5.979 1.00 0.00 H new ATOM 0 HD2 ARG A 5 8.239 -4.848 -6.509 1.00 0.00 H new ATOM 0 HD3 ARG A 5 6.631 -5.202 -5.908 1.00 0.00 H new ATOM 0 HE ARG A 5 5.790 -4.534 -8.035 1.00 0.00 H new ATOM 0 HH11 ARG A 5 9.010 -4.318 -8.417 1.00 0.00 H new ATOM 0 HH12 ARG A 5 9.051 -2.850 -9.399 1.00 0.00 H new ATOM 0 HH21 ARG A 5 5.676 -2.067 -8.696 1.00 0.00 H new ATOM 0 HH22 ARG A 5 7.127 -1.551 -9.560 1.00 0.00 H new ATOM 91 N ILE A 6 7.439 -2.617 -0.714 1.00 0.00 N ATOM 92 CA ILE A 6 7.883 -3.034 0.662 1.00 0.00 C ATOM 93 C ILE A 6 6.802 -3.930 1.290 1.00 0.00 C ATOM 94 O ILE A 6 5.765 -3.470 1.719 1.00 0.00 O ATOM 95 CB ILE A 6 8.077 -1.763 1.522 1.00 0.00 C ATOM 96 CG1 ILE A 6 8.958 -0.733 0.777 1.00 0.00 C ATOM 97 CG2 ILE A 6 8.745 -2.130 2.869 1.00 0.00 C ATOM 98 CD1 ILE A 6 9.328 0.471 1.670 1.00 0.00 C ATOM 0 H ILE A 6 6.490 -2.246 -0.758 1.00 0.00 H new ATOM 0 HA ILE A 6 8.820 -3.588 0.608 1.00 0.00 H new ATOM 0 HB ILE A 6 7.097 -1.324 1.709 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.869 -1.220 0.430 1.00 0.00 H new ATOM 0 HG13 ILE A 6 8.430 -0.378 -0.108 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.877 -1.228 3.467 1.00 0.00 H new ATOM 0 HG22 ILE A 6 8.112 -2.834 3.409 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.717 -2.586 2.681 1.00 0.00 H new ATOM 0 HD11 ILE A 6 9.947 1.167 1.104 1.00 0.00 H new ATOM 0 HD12 ILE A 6 8.418 0.976 1.995 1.00 0.00 H new ATOM 0 HD13 ILE A 6 9.880 0.121 2.542 1.00 0.00 H new ATOM 110 N LEU A 7 7.098 -5.201 1.366 1.00 0.00 N ATOM 111 CA LEU A 7 6.131 -6.186 1.955 1.00 0.00 C ATOM 112 C LEU A 7 5.468 -5.677 3.244 1.00 0.00 C ATOM 113 O LEU A 7 6.052 -5.795 4.300 1.00 0.00 O ATOM 114 CB LEU A 7 6.895 -7.494 2.272 1.00 0.00 C ATOM 115 CG LEU A 7 6.009 -8.730 2.604 1.00 0.00 C ATOM 116 CD1 LEU A 7 5.314 -8.620 3.984 1.00 0.00 C ATOM 117 CD2 LEU A 7 4.967 -9.022 1.503 1.00 0.00 C ATOM 0 H LEU A 7 7.976 -5.607 1.043 1.00 0.00 H new ATOM 0 HA LEU A 7 5.338 -6.346 1.224 1.00 0.00 H new ATOM 0 HB2 LEU A 7 7.525 -7.741 1.418 1.00 0.00 H new ATOM 0 HB3 LEU A 7 7.560 -7.309 3.116 1.00 0.00 H new ATOM 0 HG LEU A 7 6.700 -9.572 2.648 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.711 -9.511 4.159 1.00 0.00 H new ATOM 0 HD12 LEU A 7 6.069 -8.533 4.766 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.673 -7.739 3.999 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.375 -9.893 1.784 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.310 -8.160 1.386 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.479 -9.219 0.561 1.00 0.00 H new ATOM 129 N MET A 8 4.285 -5.097 3.159 1.00 0.00 N ATOM 130 CA MET A 8 3.602 -4.591 4.403 1.00 0.00 C ATOM 131 C MET A 8 2.078 -4.748 4.212 1.00 0.00 C ATOM 132 O MET A 8 1.579 -4.525 3.123 1.00 0.00 O ATOM 133 CB MET A 8 4.054 -3.126 4.704 1.00 0.00 C ATOM 134 CG MET A 8 3.020 -2.031 4.378 1.00 0.00 C ATOM 135 SD MET A 8 3.632 -0.327 4.366 1.00 0.00 S ATOM 136 CE MET A 8 4.227 -0.283 6.077 1.00 0.00 C ATOM 0 H MET A 8 3.768 -4.954 2.291 1.00 0.00 H new ATOM 0 HA MET A 8 3.886 -5.171 5.281 1.00 0.00 H new ATOM 0 HB2 MET A 8 4.312 -3.054 5.761 1.00 0.00 H new ATOM 0 HB3 MET A 8 4.963 -2.922 4.139 1.00 0.00 H new ATOM 0 HG2 MET A 8 2.590 -2.247 3.400 1.00 0.00 H new ATOM 0 HG3 MET A 8 2.210 -2.098 5.104 1.00 0.00 H new ATOM 0 HE1 MET A 8 4.472 0.743 6.351 1.00 0.00 H new ATOM 0 HE2 MET A 8 3.450 -0.661 6.742 1.00 0.00 H new ATOM 0 HE3 MET A 8 5.117 -0.905 6.169 1.00 0.00 H new ATOM 146 N GLU A 9 1.359 -5.137 5.256 1.00 0.00 N ATOM 147 CA GLU A 9 -0.130 -5.311 5.115 1.00 0.00 C ATOM 148 C GLU A 9 -0.750 -3.911 5.130 1.00 0.00 C ATOM 149 O GLU A 9 -0.117 -2.993 5.610 1.00 0.00 O ATOM 150 CB GLU A 9 -0.737 -6.116 6.298 1.00 0.00 C ATOM 151 CG GLU A 9 -0.297 -7.592 6.281 1.00 0.00 C ATOM 152 CD GLU A 9 -0.985 -8.323 7.437 1.00 0.00 C ATOM 153 OE1 GLU A 9 -2.109 -8.744 7.213 1.00 0.00 O ATOM 154 OE2 GLU A 9 -0.353 -8.411 8.476 1.00 0.00 O ATOM 0 H GLU A 9 1.736 -5.337 6.182 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.336 -5.856 4.194 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.434 -5.659 7.240 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.825 -6.062 6.252 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.562 -8.054 5.330 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.786 -7.665 6.379 1.00 0.00 H new ATOM 161 N CYS A 10 -1.943 -3.733 4.600 1.00 0.00 N ATOM 162 CA CYS A 10 -2.569 -2.373 4.599 1.00 0.00 C ATOM 163 C CYS A 10 -4.096 -2.457 4.735 1.00 0.00 C ATOM 164 O CYS A 10 -4.717 -3.319 4.147 1.00 0.00 O ATOM 165 CB CYS A 10 -2.246 -1.752 3.245 1.00 0.00 C ATOM 166 SG CYS A 10 -2.829 -2.652 1.788 1.00 0.00 S ATOM 0 H CYS A 10 -2.504 -4.469 4.171 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.187 -1.790 5.437 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.671 -0.748 3.219 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.164 -1.642 3.169 1.00 0.00 H new ATOM 171 N LYS A 11 -4.679 -1.567 5.516 1.00 0.00 N ATOM 172 CA LYS A 11 -6.169 -1.565 5.710 1.00 0.00 C ATOM 173 C LYS A 11 -6.810 -0.526 4.786 1.00 0.00 C ATOM 174 O LYS A 11 -7.984 -0.602 4.484 1.00 0.00 O ATOM 175 CB LYS A 11 -6.474 -1.180 7.173 1.00 0.00 C ATOM 176 CG LYS A 11 -6.028 -2.310 8.125 1.00 0.00 C ATOM 177 CD LYS A 11 -6.005 -1.817 9.584 1.00 0.00 C ATOM 178 CE LYS A 11 -4.906 -0.758 9.821 1.00 0.00 C ATOM 179 NZ LYS A 11 -4.445 -0.821 11.236 1.00 0.00 N ATOM 0 H LYS A 11 -4.181 -0.839 6.029 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.569 -2.553 5.480 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.958 -0.254 7.428 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.541 -0.993 7.293 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.707 -3.158 8.033 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.037 -2.662 7.840 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.977 -1.394 9.839 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.842 -2.664 10.250 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.067 -0.933 9.147 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.292 0.237 9.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.705 -0.107 11.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.247 -0.633 11.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.060 -1.767 11.434 1.00 0.00 H new ATOM 193 N LYS A 12 -6.017 0.419 4.350 1.00 0.00 N ATOM 194 CA LYS A 12 -6.526 1.489 3.437 1.00 0.00 C ATOM 195 C LYS A 12 -5.348 2.192 2.751 1.00 0.00 C ATOM 196 O LYS A 12 -4.223 2.069 3.194 1.00 0.00 O ATOM 197 CB LYS A 12 -7.357 2.491 4.257 1.00 0.00 C ATOM 198 CG LYS A 12 -6.619 2.894 5.546 1.00 0.00 C ATOM 199 CD LYS A 12 -7.419 3.953 6.341 1.00 0.00 C ATOM 200 CE LYS A 12 -8.597 3.329 7.101 1.00 0.00 C ATOM 201 NZ LYS A 12 -8.147 2.181 7.938 1.00 0.00 N ATOM 0 H LYS A 12 -5.029 0.496 4.590 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.157 1.051 2.664 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.559 3.378 3.657 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.321 2.049 4.509 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.460 2.013 6.167 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.635 3.290 5.296 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.756 4.454 7.047 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.791 4.715 5.657 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.066 4.083 7.734 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.354 2.992 6.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.818 2.037 8.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.106 1.321 7.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.203 2.382 8.325 1.00 0.00 H new ATOM 215 N ASP A 13 -5.615 2.903 1.685 1.00 0.00 N ATOM 216 CA ASP A 13 -4.505 3.601 0.976 1.00 0.00 C ATOM 217 C ASP A 13 -3.609 4.431 1.906 1.00 0.00 C ATOM 218 O ASP A 13 -2.409 4.454 1.714 1.00 0.00 O ATOM 219 CB ASP A 13 -5.094 4.451 -0.156 1.00 0.00 C ATOM 220 CG ASP A 13 -5.794 3.539 -1.169 1.00 0.00 C ATOM 221 OD1 ASP A 13 -6.464 2.626 -0.710 1.00 0.00 O ATOM 222 OD2 ASP A 13 -5.620 3.806 -2.347 1.00 0.00 O ATOM 0 H ASP A 13 -6.543 3.029 1.280 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.844 2.841 0.560 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.802 5.174 0.249 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.304 5.019 -0.647 1.00 0.00 H new ATOM 227 N SER A 14 -4.169 5.091 2.889 1.00 0.00 N ATOM 228 CA SER A 14 -3.298 5.901 3.804 1.00 0.00 C ATOM 229 C SER A 14 -2.243 5.045 4.527 1.00 0.00 C ATOM 230 O SER A 14 -1.147 5.511 4.769 1.00 0.00 O ATOM 231 CB SER A 14 -4.158 6.624 4.851 1.00 0.00 C ATOM 232 OG SER A 14 -4.891 5.590 5.490 1.00 0.00 O ATOM 0 H SER A 14 -5.167 5.107 3.097 1.00 0.00 H new ATOM 0 HA SER A 14 -2.773 6.623 3.178 1.00 0.00 H new ATOM 0 HB2 SER A 14 -3.539 7.170 5.564 1.00 0.00 H new ATOM 0 HB3 SER A 14 -4.823 7.351 4.384 1.00 0.00 H new ATOM 0 HG SER A 14 -5.469 5.977 6.181 1.00 0.00 H new ATOM 238 N ASP A 15 -2.570 3.826 4.872 1.00 0.00 N ATOM 239 CA ASP A 15 -1.570 2.969 5.579 1.00 0.00 C ATOM 240 C ASP A 15 -0.271 2.830 4.780 1.00 0.00 C ATOM 241 O ASP A 15 0.785 2.651 5.355 1.00 0.00 O ATOM 242 CB ASP A 15 -2.151 1.560 5.819 1.00 0.00 C ATOM 243 CG ASP A 15 -1.176 0.730 6.658 1.00 0.00 C ATOM 244 OD1 ASP A 15 -0.238 0.224 6.063 1.00 0.00 O ATOM 245 OD2 ASP A 15 -1.427 0.646 7.848 1.00 0.00 O ATOM 0 H ASP A 15 -3.476 3.390 4.698 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.347 3.456 6.528 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.111 1.635 6.330 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.335 1.066 4.865 1.00 0.00 H new ATOM 250 N CYS A 16 -0.357 2.927 3.475 1.00 0.00 N ATOM 251 CA CYS A 16 0.870 2.797 2.621 1.00 0.00 C ATOM 252 C CYS A 16 1.568 4.151 2.443 1.00 0.00 C ATOM 253 O CYS A 16 0.948 5.187 2.560 1.00 0.00 O ATOM 254 CB CYS A 16 0.461 2.243 1.254 1.00 0.00 C ATOM 255 SG CYS A 16 -0.421 0.664 1.244 1.00 0.00 S ATOM 0 H CYS A 16 -1.224 3.091 2.962 1.00 0.00 H new ATOM 0 HA CYS A 16 1.571 2.121 3.111 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.166 2.985 0.761 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.361 2.133 0.649 1.00 0.00 H new ATOM 260 N LEU A 17 2.848 4.119 2.152 1.00 0.00 N ATOM 261 CA LEU A 17 3.647 5.375 1.958 1.00 0.00 C ATOM 262 C LEU A 17 3.819 5.674 0.462 1.00 0.00 C ATOM 263 O LEU A 17 3.464 4.894 -0.403 1.00 0.00 O ATOM 264 CB LEU A 17 5.043 5.109 2.580 1.00 0.00 C ATOM 265 CG LEU A 17 5.049 5.206 4.118 1.00 0.00 C ATOM 266 CD1 LEU A 17 3.992 4.285 4.747 1.00 0.00 C ATOM 267 CD2 LEU A 17 6.446 4.802 4.616 1.00 0.00 C ATOM 0 H LEU A 17 3.384 3.258 2.038 1.00 0.00 H new ATOM 0 HA LEU A 17 3.146 6.225 2.422 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.383 4.117 2.283 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.757 5.825 2.174 1.00 0.00 H new ATOM 0 HG LEU A 17 4.809 6.228 4.410 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.026 4.380 5.832 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.003 4.569 4.389 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.197 3.252 4.467 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.476 4.863 5.704 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.662 3.780 4.303 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.192 5.476 4.194 1.00 0.00 H new ATOM 279 N ALA A 18 4.281 6.861 0.204 1.00 0.00 N ATOM 280 CA ALA A 18 4.508 7.279 -1.202 1.00 0.00 C ATOM 281 C ALA A 18 3.225 7.145 -2.042 1.00 0.00 C ATOM 282 O ALA A 18 2.157 7.073 -1.468 1.00 0.00 O ATOM 283 CB ALA A 18 5.701 6.453 -1.712 1.00 0.00 C ATOM 0 H ALA A 18 4.512 7.562 0.908 1.00 0.00 H new ATOM 0 HA ALA A 18 4.754 8.338 -1.284 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.913 6.721 -2.747 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.577 6.660 -1.097 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.460 5.392 -1.654 1.00 0.00 H new ATOM 289 N GLU A 19 3.296 7.108 -3.358 1.00 0.00 N ATOM 290 CA GLU A 19 2.043 6.990 -4.167 1.00 0.00 C ATOM 291 C GLU A 19 1.583 5.531 -4.244 1.00 0.00 C ATOM 292 O GLU A 19 0.884 5.156 -5.165 1.00 0.00 O ATOM 293 CB GLU A 19 2.353 7.520 -5.582 1.00 0.00 C ATOM 294 CG GLU A 19 2.428 9.054 -5.589 1.00 0.00 C ATOM 295 CD GLU A 19 3.516 9.548 -4.633 1.00 0.00 C ATOM 296 OE1 GLU A 19 4.542 8.888 -4.582 1.00 0.00 O ATOM 297 OE2 GLU A 19 3.263 10.567 -4.013 1.00 0.00 O ATOM 0 H GLU A 19 4.160 7.154 -3.897 1.00 0.00 H new ATOM 0 HA GLU A 19 1.242 7.565 -3.704 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.298 7.104 -5.931 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.582 7.187 -6.277 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.636 9.408 -6.599 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.464 9.471 -5.297 1.00 0.00 H new ATOM 304 N CYS A 20 1.978 4.720 -3.290 1.00 0.00 N ATOM 305 CA CYS A 20 1.552 3.286 -3.329 1.00 0.00 C ATOM 306 C CYS A 20 0.062 3.211 -2.942 1.00 0.00 C ATOM 307 O CYS A 20 -0.462 4.186 -2.441 1.00 0.00 O ATOM 308 CB CYS A 20 2.437 2.517 -2.333 1.00 0.00 C ATOM 309 SG CYS A 20 4.219 2.582 -2.668 1.00 0.00 S ATOM 0 H CYS A 20 2.567 4.984 -2.500 1.00 0.00 H new ATOM 0 HA CYS A 20 1.666 2.847 -4.320 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.257 2.912 -1.333 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.123 1.473 -2.325 1.00 0.00 H new ATOM 314 N VAL A 21 -0.608 2.096 -3.161 1.00 0.00 N ATOM 315 CA VAL A 21 -2.060 1.980 -2.804 1.00 0.00 C ATOM 316 C VAL A 21 -2.299 0.600 -2.206 1.00 0.00 C ATOM 317 O VAL A 21 -1.483 -0.286 -2.354 1.00 0.00 O ATOM 318 CB VAL A 21 -2.948 2.172 -4.047 1.00 0.00 C ATOM 319 CG1 VAL A 21 -2.797 3.621 -4.517 1.00 0.00 C ATOM 320 CG2 VAL A 21 -2.591 1.216 -5.194 1.00 0.00 C ATOM 0 H VAL A 21 -0.204 1.256 -3.576 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.319 2.757 -2.084 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.977 1.946 -3.767 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.417 3.784 -5.398 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.112 4.296 -3.722 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.754 3.816 -4.766 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.252 1.401 -6.041 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.557 1.382 -5.498 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.710 0.186 -4.859 1.00 0.00 H new ATOM 330 N CYS A 22 -3.427 0.425 -1.568 1.00 0.00 N ATOM 331 CA CYS A 22 -3.743 -0.902 -0.939 1.00 0.00 C ATOM 332 C CYS A 22 -4.563 -1.761 -1.912 1.00 0.00 C ATOM 333 O CYS A 22 -5.643 -1.354 -2.293 1.00 0.00 O ATOM 334 CB CYS A 22 -4.555 -0.643 0.345 1.00 0.00 C ATOM 335 SG CYS A 22 -4.729 -2.024 1.501 1.00 0.00 S ATOM 0 H CYS A 22 -4.145 1.140 -1.453 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.822 -1.435 -0.702 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.091 0.188 0.877 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.554 -0.317 0.054 1.00 0.00 H new ATOM 340 N LEU A 23 -4.077 -2.929 -2.295 1.00 0.00 N ATOM 341 CA LEU A 23 -4.838 -3.802 -3.247 1.00 0.00 C ATOM 342 C LEU A 23 -5.718 -4.772 -2.453 1.00 0.00 C ATOM 343 O LEU A 23 -5.635 -4.840 -1.241 1.00 0.00 O ATOM 344 CB LEU A 23 -3.828 -4.575 -4.125 1.00 0.00 C ATOM 345 CG LEU A 23 -2.871 -3.632 -4.922 1.00 0.00 C ATOM 346 CD1 LEU A 23 -1.561 -4.367 -5.262 1.00 0.00 C ATOM 347 CD2 LEU A 23 -3.490 -3.167 -6.258 1.00 0.00 C ATOM 0 H LEU A 23 -3.183 -3.311 -1.985 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.480 -3.198 -3.888 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.235 -5.236 -3.492 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.373 -5.208 -4.825 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.690 -2.767 -4.283 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.903 -3.699 -5.817 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.069 -4.678 -4.341 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.783 -5.245 -5.869 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.788 -2.514 -6.776 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.706 -4.035 -6.881 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.414 -2.623 -6.061 1.00 0.00 H new ATOM 359 N GLU A 24 -6.534 -5.516 -3.156 1.00 0.00 N ATOM 360 CA GLU A 24 -7.452 -6.493 -2.458 1.00 0.00 C ATOM 361 C GLU A 24 -6.738 -7.582 -1.632 1.00 0.00 C ATOM 362 O GLU A 24 -7.248 -7.951 -0.590 1.00 0.00 O ATOM 363 CB GLU A 24 -8.473 -7.119 -3.459 1.00 0.00 C ATOM 364 CG GLU A 24 -9.643 -7.763 -2.692 1.00 0.00 C ATOM 365 CD GLU A 24 -10.507 -6.695 -2.009 1.00 0.00 C ATOM 366 OE1 GLU A 24 -11.188 -5.996 -2.741 1.00 0.00 O ATOM 367 OE2 GLU A 24 -10.430 -6.638 -0.793 1.00 0.00 O ATOM 0 H GLU A 24 -6.611 -5.497 -4.173 1.00 0.00 H new ATOM 0 HA GLU A 24 -7.991 -5.896 -1.723 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -8.850 -6.350 -4.134 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.976 -7.868 -4.075 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -10.256 -8.347 -3.379 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -9.255 -8.455 -1.944 1.00 0.00 H new ATOM 374 N HIS A 25 -5.614 -8.104 -2.067 1.00 0.00 N ATOM 375 CA HIS A 25 -4.934 -9.158 -1.246 1.00 0.00 C ATOM 376 C HIS A 25 -4.565 -8.620 0.140 1.00 0.00 C ATOM 377 O HIS A 25 -4.139 -9.366 0.999 1.00 0.00 O ATOM 378 CB HIS A 25 -3.658 -9.643 -1.956 1.00 0.00 C ATOM 379 CG HIS A 25 -4.053 -10.069 -3.374 1.00 0.00 C ATOM 380 ND1 HIS A 25 -5.130 -10.722 -3.638 1.00 0.00 N ATOM 381 CD2 HIS A 25 -3.557 -9.687 -4.606 1.00 0.00 C ATOM 382 CE1 HIS A 25 -5.330 -10.719 -4.916 1.00 0.00 C ATOM 383 NE2 HIS A 25 -4.380 -10.088 -5.562 1.00 0.00 N ATOM 0 H HIS A 25 -5.146 -7.852 -2.937 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.628 -9.990 -1.129 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -2.912 -8.849 -1.988 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.212 -10.478 -1.415 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -2.637 -9.144 -4.765 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -6.180 -11.182 -5.395 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -4.295 -9.940 -6.568 1.00 0.00 H new ATOM 391 N GLY A 26 -4.764 -7.341 0.344 1.00 0.00 N ATOM 392 CA GLY A 26 -4.443 -6.705 1.661 1.00 0.00 C ATOM 393 C GLY A 26 -2.973 -6.288 1.842 1.00 0.00 C ATOM 394 O GLY A 26 -2.489 -6.267 2.957 1.00 0.00 O ATOM 0 H GLY A 26 -5.140 -6.701 -0.356 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.073 -5.824 1.785 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.708 -7.401 2.457 1.00 0.00 H new ATOM 398 N TYR A 27 -2.276 -5.983 0.770 1.00 0.00 N ATOM 399 CA TYR A 27 -0.836 -5.555 0.861 1.00 0.00 C ATOM 400 C TYR A 27 -0.627 -4.331 -0.040 1.00 0.00 C ATOM 401 O TYR A 27 -1.367 -4.139 -0.987 1.00 0.00 O ATOM 402 CB TYR A 27 0.081 -6.689 0.376 1.00 0.00 C ATOM 403 CG TYR A 27 0.003 -7.894 1.353 1.00 0.00 C ATOM 404 CD1 TYR A 27 -1.075 -8.783 1.197 1.00 0.00 C ATOM 405 CD2 TYR A 27 1.010 -8.234 2.299 1.00 0.00 C ATOM 406 CE1 TYR A 27 -1.147 -9.977 1.922 1.00 0.00 C ATOM 407 CE2 TYR A 27 0.929 -9.436 3.018 1.00 0.00 C ATOM 408 CZ TYR A 27 -0.146 -10.311 2.836 1.00 0.00 C ATOM 409 OH TYR A 27 -0.207 -11.501 3.530 1.00 0.00 O ATOM 0 H TYR A 27 -2.648 -6.012 -0.179 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.595 -5.314 1.896 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.214 -7.003 -0.625 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.109 -6.332 0.308 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.865 -8.539 0.502 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.841 -7.564 2.464 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -1.983 -10.645 1.774 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.708 -9.689 3.722 1.00 0.00 H new ATOM 0 HH TYR A 27 0.570 -11.574 4.123 1.00 0.00 H new ATOM 419 N CYS A 28 0.343 -3.500 0.283 1.00 0.00 N ATOM 420 CA CYS A 28 0.588 -2.285 -0.570 1.00 0.00 C ATOM 421 C CYS A 28 1.236 -2.707 -1.901 1.00 0.00 C ATOM 422 O CYS A 28 2.020 -3.635 -1.898 1.00 0.00 O ATOM 423 CB CYS A 28 1.566 -1.327 0.158 1.00 0.00 C ATOM 424 SG CYS A 28 1.005 -0.674 1.750 1.00 0.00 S ATOM 0 H CYS A 28 0.965 -3.607 1.085 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.364 -1.788 -0.754 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.508 -1.853 0.316 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.777 -0.486 -0.502 1.00 0.00 H new ATOM 429 N GLY A 29 0.936 -2.055 -3.011 1.00 0.00 N ATOM 430 CA GLY A 29 1.585 -2.494 -4.289 1.00 0.00 C ATOM 431 C GLY A 29 1.109 -1.627 -5.456 1.00 0.00 C ATOM 432 O GLY A 29 0.071 -1.010 -5.282 1.00 0.00 O ATOM 433 OXT GLY A 29 1.809 -1.629 -6.455 1.00 0.00 O ATOM 0 H GLY A 29 0.293 -1.267 -3.083 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.669 -2.426 -4.196 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.347 -3.540 -4.484 1.00 0.00 H new TER 437 GLY A 29