USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 228 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 NoAdj-H: A 1 CYS H3 : A 1 CYS N : A 34 VAL C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ -130:sc= -0.939 (180deg=-3.13!) USER MOD Single : A 1 CYS SG : rot 180:sc= -0.14 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 160:sc= -0.0724 (180deg=-0.374) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 CYS SG : rot -8:sc= 0.241 USER MOD Single : A 23 ASN : amide:sc= -2.72 K(o=-2.7,f=-5.9!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0.0523 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.601 7.839 -8.430 1.00 0.00 N ATOM 2 CA CYS A 1 5.085 6.586 -9.016 1.00 0.00 C ATOM 3 C CYS A 1 5.479 5.571 -7.936 1.00 0.00 C ATOM 4 O CYS A 1 6.656 5.224 -7.795 1.00 0.00 O ATOM 5 CB CYS A 1 6.265 6.852 -9.956 1.00 0.00 C ATOM 6 SG CYS A 1 5.890 8.002 -11.301 1.00 0.00 S ATOM 0 H1 CYS A 1 3.694 8.100 -8.868 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.468 7.715 -7.406 1.00 0.00 H new ATOM 0 HA CYS A 1 4.266 6.155 -9.592 1.00 0.00 H new ATOM 0 HB2 CYS A 1 7.097 7.248 -9.374 1.00 0.00 H new ATOM 0 HB3 CYS A 1 6.597 5.905 -10.383 1.00 0.00 H new ATOM 0 HG CYS A 1 6.947 8.166 -12.040 1.00 0.00 H new ATOM 12 N PRO A 2 4.497 5.070 -7.162 1.00 0.00 N ATOM 13 CA PRO A 2 4.747 4.088 -6.104 1.00 0.00 C ATOM 14 C PRO A 2 5.303 2.782 -6.662 1.00 0.00 C ATOM 15 O PRO A 2 4.824 2.270 -7.675 1.00 0.00 O ATOM 16 CB PRO A 2 3.368 3.854 -5.474 1.00 0.00 C ATOM 17 CG PRO A 2 2.526 4.996 -5.927 1.00 0.00 C ATOM 18 CD PRO A 2 3.069 5.405 -7.265 1.00 0.00 C ATOM 0 HA PRO A 2 5.490 4.445 -5.390 1.00 0.00 H new ATOM 0 HB2 PRO A 2 2.945 2.902 -5.796 1.00 0.00 H new ATOM 0 HB3 PRO A 2 3.434 3.822 -4.386 1.00 0.00 H new ATOM 0 HG2 PRO A 2 1.479 4.702 -6.004 1.00 0.00 H new ATOM 0 HG3 PRO A 2 2.574 5.822 -5.217 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.586 4.864 -8.079 1.00 0.00 H new ATOM 0 HD3 PRO A 2 2.917 6.468 -7.454 1.00 0.00 H new ATOM 26 N LYS A 3 6.318 2.243 -6.001 1.00 0.00 N ATOM 27 CA LYS A 3 6.936 0.997 -6.439 1.00 0.00 C ATOM 28 C LYS A 3 6.162 -0.212 -5.919 1.00 0.00 C ATOM 29 O LYS A 3 6.747 -1.169 -5.417 1.00 0.00 O ATOM 30 CB LYS A 3 8.397 0.932 -5.976 1.00 0.00 C ATOM 31 CG LYS A 3 9.231 2.134 -6.403 1.00 0.00 C ATOM 32 CD LYS A 3 9.135 2.390 -7.902 1.00 0.00 C ATOM 33 CE LYS A 3 9.673 1.222 -8.713 1.00 0.00 C ATOM 34 NZ LYS A 3 9.482 1.432 -10.175 1.00 0.00 N ATOM 0 H LYS A 3 6.731 2.647 -5.161 1.00 0.00 H new ATOM 0 HA LYS A 3 6.911 0.974 -7.528 1.00 0.00 H new ATOM 0 HB2 LYS A 3 8.421 0.853 -4.889 1.00 0.00 H new ATOM 0 HB3 LYS A 3 8.854 0.025 -6.372 1.00 0.00 H new ATOM 0 HG2 LYS A 3 8.896 3.019 -5.862 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.273 1.968 -6.129 1.00 0.00 H new ATOM 0 HD2 LYS A 3 8.095 2.572 -8.173 1.00 0.00 H new ATOM 0 HD3 LYS A 3 9.692 3.293 -8.152 1.00 0.00 H new ATOM 0 HE2 LYS A 3 10.734 1.089 -8.500 1.00 0.00 H new ATOM 0 HE3 LYS A 3 9.169 0.305 -8.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 9.861 0.615 -10.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 8.468 1.534 -10.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 9.984 2.294 -10.470 1.00 0.00 H new ATOM 48 N ILE A 4 4.844 -0.160 -6.051 1.00 0.00 N ATOM 49 CA ILE A 4 3.984 -1.241 -5.604 1.00 0.00 C ATOM 50 C ILE A 4 2.716 -1.282 -6.457 1.00 0.00 C ATOM 51 O ILE A 4 2.132 -0.243 -6.761 1.00 0.00 O ATOM 52 CB ILE A 4 3.627 -1.087 -4.101 1.00 0.00 C ATOM 53 CG1 ILE A 4 2.780 -2.266 -3.617 1.00 0.00 C ATOM 54 CG2 ILE A 4 2.910 0.231 -3.836 1.00 0.00 C ATOM 55 CD1 ILE A 4 3.526 -3.582 -3.602 1.00 0.00 C ATOM 0 H ILE A 4 4.346 0.627 -6.468 1.00 0.00 H new ATOM 0 HA ILE A 4 4.522 -2.182 -5.722 1.00 0.00 H new ATOM 0 HB ILE A 4 4.561 -1.082 -3.539 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.416 -2.053 -2.612 1.00 0.00 H new ATOM 0 HG13 ILE A 4 1.905 -2.362 -4.259 1.00 0.00 H new ATOM 0 HG21 ILE A 4 2.673 0.309 -2.775 1.00 0.00 H new ATOM 0 HG22 ILE A 4 3.555 1.061 -4.126 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.988 0.267 -4.417 1.00 0.00 H new ATOM 0 HD11 ILE A 4 2.863 -4.372 -3.248 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.867 -3.819 -4.610 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.386 -3.505 -2.937 1.00 0.00 H new ATOM 67 N LEU A 5 2.310 -2.480 -6.866 1.00 0.00 N ATOM 68 CA LEU A 5 1.126 -2.638 -7.706 1.00 0.00 C ATOM 69 C LEU A 5 0.486 -4.013 -7.524 1.00 0.00 C ATOM 70 O LEU A 5 0.044 -4.647 -8.481 1.00 0.00 O ATOM 71 CB LEU A 5 1.481 -2.386 -9.180 1.00 0.00 C ATOM 72 CG LEU A 5 2.868 -2.873 -9.628 1.00 0.00 C ATOM 73 CD1 LEU A 5 2.911 -4.388 -9.763 1.00 0.00 C ATOM 74 CD2 LEU A 5 3.264 -2.211 -10.937 1.00 0.00 C ATOM 0 H LEU A 5 2.781 -3.354 -6.631 1.00 0.00 H new ATOM 0 HA LEU A 5 0.391 -1.897 -7.394 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.729 -2.870 -9.803 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.413 -1.315 -9.372 1.00 0.00 H new ATOM 0 HG LEU A 5 3.585 -2.589 -8.858 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.907 -4.697 -10.081 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.679 -4.846 -8.801 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.178 -4.708 -10.503 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.249 -2.566 -11.241 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.534 -2.462 -11.707 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.294 -1.130 -10.803 1.00 0.00 H new ATOM 86 N LYS A 6 0.417 -4.456 -6.282 1.00 0.00 N ATOM 87 CA LYS A 6 -0.197 -5.738 -5.968 1.00 0.00 C ATOM 88 C LYS A 6 -1.685 -5.539 -5.710 1.00 0.00 C ATOM 89 O LYS A 6 -2.057 -4.800 -4.808 1.00 0.00 O ATOM 90 CB LYS A 6 0.470 -6.361 -4.735 1.00 0.00 C ATOM 91 CG LYS A 6 1.961 -6.618 -4.898 1.00 0.00 C ATOM 92 CD LYS A 6 2.236 -7.830 -5.775 1.00 0.00 C ATOM 93 CE LYS A 6 1.794 -9.118 -5.097 1.00 0.00 C ATOM 94 NZ LYS A 6 2.177 -10.323 -5.883 1.00 0.00 N ATOM 0 H LYS A 6 0.777 -3.949 -5.473 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.063 -6.413 -6.813 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.317 -5.702 -3.881 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.027 -7.303 -4.504 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.435 -5.739 -5.335 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.412 -6.770 -3.918 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.713 -7.719 -6.725 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.301 -7.883 -6.001 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.240 -9.176 -4.104 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.713 -9.103 -4.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.857 -11.178 -5.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.731 -10.281 -6.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.211 -10.352 -5.992 1.00 0.00 H new ATOM 108 N LYS A 7 -2.531 -6.180 -6.505 1.00 0.00 N ATOM 109 CA LYS A 7 -3.976 -6.040 -6.338 1.00 0.00 C ATOM 110 C LYS A 7 -4.456 -6.795 -5.103 1.00 0.00 C ATOM 111 O LYS A 7 -3.938 -7.863 -4.775 1.00 0.00 O ATOM 112 CB LYS A 7 -4.746 -6.499 -7.588 1.00 0.00 C ATOM 113 CG LYS A 7 -4.651 -7.987 -7.909 1.00 0.00 C ATOM 114 CD LYS A 7 -3.297 -8.361 -8.497 1.00 0.00 C ATOM 115 CE LYS A 7 -3.325 -9.743 -9.131 1.00 0.00 C ATOM 116 NZ LYS A 7 -4.213 -9.787 -10.327 1.00 0.00 N ATOM 0 H LYS A 7 -2.248 -6.797 -7.266 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.183 -4.979 -6.198 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.797 -6.239 -7.462 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.379 -5.936 -8.446 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.824 -8.565 -7.001 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.438 -8.257 -8.613 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.008 -7.623 -9.245 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.540 -8.335 -7.714 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.314 -10.031 -9.419 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.668 -10.472 -8.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.959 -10.604 -10.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.203 -9.876 -10.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.098 -8.912 -10.877 1.00 0.00 H new ATOM 130 N CYS A 8 -5.434 -6.219 -4.421 1.00 0.00 N ATOM 131 CA CYS A 8 -5.986 -6.804 -3.209 1.00 0.00 C ATOM 132 C CYS A 8 -7.478 -6.505 -3.100 1.00 0.00 C ATOM 133 O CYS A 8 -7.938 -5.453 -3.536 1.00 0.00 O ATOM 134 CB CYS A 8 -5.249 -6.244 -1.986 1.00 0.00 C ATOM 135 SG CYS A 8 -4.991 -4.436 -2.036 1.00 0.00 S ATOM 0 H CYS A 8 -5.866 -5.335 -4.691 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.854 -7.885 -3.249 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.814 -6.495 -1.088 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.280 -6.737 -1.902 1.00 0.00 H new ATOM 140 N ARG A 9 -8.231 -7.423 -2.506 1.00 0.00 N ATOM 141 CA ARG A 9 -9.663 -7.217 -2.333 1.00 0.00 C ATOM 142 C ARG A 9 -9.988 -7.074 -0.850 1.00 0.00 C ATOM 143 O ARG A 9 -11.134 -7.237 -0.428 1.00 0.00 O ATOM 144 CB ARG A 9 -10.497 -8.345 -2.967 1.00 0.00 C ATOM 145 CG ARG A 9 -10.199 -9.747 -2.446 1.00 0.00 C ATOM 146 CD ARG A 9 -9.018 -10.380 -3.168 1.00 0.00 C ATOM 147 NE ARG A 9 -9.207 -10.408 -4.623 1.00 0.00 N ATOM 148 CZ ARG A 9 -10.092 -11.187 -5.256 1.00 0.00 C ATOM 149 NH1 ARG A 9 -10.822 -12.067 -4.574 1.00 0.00 N ATOM 150 NH2 ARG A 9 -10.236 -11.093 -6.574 1.00 0.00 N ATOM 0 H ARG A 9 -7.879 -8.307 -2.140 1.00 0.00 H new ATOM 0 HA ARG A 9 -9.931 -6.298 -2.854 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.553 -8.131 -2.802 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -10.334 -8.333 -4.045 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -9.989 -9.700 -1.377 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -11.081 -10.376 -2.571 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.110 -9.825 -2.932 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -8.874 -11.397 -2.803 1.00 0.00 H new ATOM 0 HE ARG A 9 -8.624 -9.792 -5.190 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -10.708 -12.150 -3.564 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -11.495 -12.658 -5.062 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.672 -10.427 -7.102 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -10.910 -11.687 -7.057 1.00 0.00 H new ATOM 164 N ARG A 10 -8.957 -6.748 -0.078 1.00 0.00 N ATOM 165 CA ARG A 10 -9.069 -6.543 1.361 1.00 0.00 C ATOM 166 C ARG A 10 -7.712 -6.150 1.920 1.00 0.00 C ATOM 167 O ARG A 10 -6.727 -6.079 1.187 1.00 0.00 O ATOM 168 CB ARG A 10 -9.575 -7.792 2.093 1.00 0.00 C ATOM 169 CG ARG A 10 -8.584 -8.940 2.094 1.00 0.00 C ATOM 170 CD ARG A 10 -9.019 -10.069 3.012 1.00 0.00 C ATOM 171 NE ARG A 10 -10.220 -10.757 2.532 1.00 0.00 N ATOM 172 CZ ARG A 10 -10.250 -11.582 1.480 1.00 0.00 C ATOM 173 NH1 ARG A 10 -9.156 -11.797 0.750 1.00 0.00 N ATOM 174 NH2 ARG A 10 -11.388 -12.185 1.150 1.00 0.00 N ATOM 0 H ARG A 10 -8.011 -6.617 -0.437 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.798 -5.749 1.523 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -9.812 -7.527 3.123 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -10.503 -8.125 1.627 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -8.471 -9.322 1.079 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -7.606 -8.574 2.408 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -8.206 -10.789 3.106 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.208 -9.669 4.008 1.00 0.00 H new ATOM 0 HE ARG A 10 -11.093 -10.596 3.034 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -8.282 -11.330 0.991 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -9.193 -12.429 -0.050 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -12.232 -12.017 1.698 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -11.417 -12.815 0.349 1.00 0.00 H new ATOM 188 N ASP A 11 -7.669 -5.915 3.215 1.00 0.00 N ATOM 189 CA ASP A 11 -6.442 -5.533 3.905 1.00 0.00 C ATOM 190 C ASP A 11 -5.457 -6.700 4.021 1.00 0.00 C ATOM 191 O ASP A 11 -4.278 -6.558 3.700 1.00 0.00 O ATOM 192 CB ASP A 11 -6.770 -4.983 5.303 1.00 0.00 C ATOM 193 CG ASP A 11 -7.683 -5.892 6.124 1.00 0.00 C ATOM 194 OD1 ASP A 11 -8.176 -6.914 5.583 1.00 0.00 O ATOM 195 OD2 ASP A 11 -7.922 -5.575 7.302 1.00 0.00 O ATOM 0 H ASP A 11 -8.483 -5.982 3.826 1.00 0.00 H new ATOM 0 HA ASP A 11 -5.963 -4.757 3.309 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -5.840 -4.828 5.850 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -7.244 -4.007 5.197 1.00 0.00 H new ATOM 200 N SER A 12 -5.952 -7.834 4.505 1.00 0.00 N ATOM 201 CA SER A 12 -5.145 -9.038 4.718 1.00 0.00 C ATOM 202 C SER A 12 -4.398 -9.499 3.464 1.00 0.00 C ATOM 203 O SER A 12 -3.366 -10.162 3.572 1.00 0.00 O ATOM 204 CB SER A 12 -6.035 -10.168 5.242 1.00 0.00 C ATOM 205 OG SER A 12 -5.281 -11.338 5.518 1.00 0.00 O ATOM 0 H SER A 12 -6.932 -7.948 4.764 1.00 0.00 H new ATOM 0 HA SER A 12 -4.383 -8.781 5.454 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.545 -9.841 6.148 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.806 -10.396 4.506 1.00 0.00 H new ATOM 0 HG SER A 12 -5.877 -12.040 5.852 1.00 0.00 H new ATOM 211 N ASP A 13 -4.918 -9.169 2.286 1.00 0.00 N ATOM 212 CA ASP A 13 -4.287 -9.569 1.029 1.00 0.00 C ATOM 213 C ASP A 13 -2.906 -8.939 0.877 1.00 0.00 C ATOM 214 O ASP A 13 -2.088 -9.399 0.082 1.00 0.00 O ATOM 215 CB ASP A 13 -5.147 -9.157 -0.165 1.00 0.00 C ATOM 216 CG ASP A 13 -6.485 -9.862 -0.218 1.00 0.00 C ATOM 217 OD1 ASP A 13 -6.722 -10.786 0.590 1.00 0.00 O ATOM 218 OD2 ASP A 13 -7.314 -9.482 -1.065 1.00 0.00 O ATOM 0 H ASP A 13 -5.774 -8.626 2.174 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.186 -10.654 1.053 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.314 -8.080 -0.128 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.600 -9.363 -1.085 1.00 0.00 H new ATOM 223 N CYS A 14 -2.657 -7.878 1.627 1.00 0.00 N ATOM 224 CA CYS A 14 -1.384 -7.189 1.553 1.00 0.00 C ATOM 225 C CYS A 14 -0.628 -7.295 2.874 1.00 0.00 C ATOM 226 O CYS A 14 -1.223 -7.221 3.949 1.00 0.00 O ATOM 227 CB CYS A 14 -1.604 -5.720 1.188 1.00 0.00 C ATOM 228 SG CYS A 14 -0.221 -4.976 0.267 1.00 0.00 S ATOM 0 H CYS A 14 -3.319 -7.478 2.292 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.782 -7.664 0.778 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.512 -5.636 0.592 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.769 -5.149 2.102 1.00 0.00 H new ATOM 233 N PRO A 15 0.702 -7.467 2.807 1.00 0.00 N ATOM 234 CA PRO A 15 1.553 -7.575 3.994 1.00 0.00 C ATOM 235 C PRO A 15 1.621 -6.263 4.770 1.00 0.00 C ATOM 236 O PRO A 15 1.329 -5.201 4.229 1.00 0.00 O ATOM 237 CB PRO A 15 2.928 -7.929 3.421 1.00 0.00 C ATOM 238 CG PRO A 15 2.899 -7.401 2.031 1.00 0.00 C ATOM 239 CD PRO A 15 1.481 -7.561 1.562 1.00 0.00 C ATOM 0 HA PRO A 15 1.174 -8.311 4.703 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.730 -7.473 4.002 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.098 -9.006 3.433 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.204 -6.355 2.004 1.00 0.00 H new ATOM 0 HG3 PRO A 15 3.588 -7.951 1.389 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.201 -6.782 0.852 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.328 -8.518 1.062 1.00 0.00 H new ATOM 247 N GLY A 16 2.007 -6.357 6.042 1.00 0.00 N ATOM 248 CA GLY A 16 2.107 -5.188 6.913 1.00 0.00 C ATOM 249 C GLY A 16 2.991 -4.073 6.369 1.00 0.00 C ATOM 250 O GLY A 16 2.924 -2.942 6.843 1.00 0.00 O ATOM 0 H GLY A 16 2.257 -7.237 6.494 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.106 -4.791 7.085 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.495 -5.503 7.881 1.00 0.00 H new ATOM 254 N ALA A 17 3.818 -4.389 5.377 1.00 0.00 N ATOM 255 CA ALA A 17 4.712 -3.404 4.772 1.00 0.00 C ATOM 256 C ALA A 17 3.926 -2.329 4.017 1.00 0.00 C ATOM 257 O ALA A 17 4.459 -1.264 3.693 1.00 0.00 O ATOM 258 CB ALA A 17 5.696 -4.093 3.838 1.00 0.00 C ATOM 0 H ALA A 17 3.888 -5.323 4.973 1.00 0.00 H new ATOM 0 HA ALA A 17 5.265 -2.913 5.573 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.357 -3.349 3.393 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.288 -4.814 4.401 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.149 -4.610 3.050 1.00 0.00 H new ATOM 264 N CYS A 18 2.661 -2.618 3.734 1.00 0.00 N ATOM 265 CA CYS A 18 1.791 -1.696 3.020 1.00 0.00 C ATOM 266 C CYS A 18 0.343 -1.928 3.436 1.00 0.00 C ATOM 267 O CYS A 18 0.060 -2.743 4.308 1.00 0.00 O ATOM 268 CB CYS A 18 1.922 -1.900 1.505 1.00 0.00 C ATOM 269 SG CYS A 18 3.600 -1.709 0.861 1.00 0.00 S ATOM 0 H CYS A 18 2.212 -3.496 3.993 1.00 0.00 H new ATOM 0 HA CYS A 18 2.087 -0.677 3.268 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.562 -2.898 1.254 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.270 -1.189 0.998 1.00 0.00 H new ATOM 0 HG CYS A 18 4.378 -1.266 1.803 1.00 0.00 H new ATOM 275 N ILE A 19 -0.566 -1.217 2.795 1.00 0.00 N ATOM 276 CA ILE A 19 -1.988 -1.345 3.073 1.00 0.00 C ATOM 277 C ILE A 19 -2.764 -1.360 1.764 1.00 0.00 C ATOM 278 O ILE A 19 -2.308 -0.803 0.762 1.00 0.00 O ATOM 279 CB ILE A 19 -2.522 -0.198 3.967 1.00 0.00 C ATOM 280 CG1 ILE A 19 -2.187 1.167 3.355 1.00 0.00 C ATOM 281 CG2 ILE A 19 -1.960 -0.309 5.379 1.00 0.00 C ATOM 282 CD1 ILE A 19 -2.776 2.339 4.112 1.00 0.00 C ATOM 0 H ILE A 19 -0.343 -0.536 2.069 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.129 -2.280 3.615 1.00 0.00 H new ATOM 0 HB ILE A 19 -3.607 -0.288 4.025 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.104 1.280 3.315 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -2.549 1.192 2.327 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.348 0.506 5.990 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.257 -1.263 5.815 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.872 -0.250 5.343 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -2.495 3.269 3.618 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -3.862 2.251 4.130 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.395 2.341 5.133 1.00 0.00 H new ATOM 294 N CYS A 20 -3.921 -2.001 1.760 1.00 0.00 N ATOM 295 CA CYS A 20 -4.734 -2.069 0.555 1.00 0.00 C ATOM 296 C CYS A 20 -5.458 -0.741 0.352 1.00 0.00 C ATOM 297 O CYS A 20 -6.217 -0.300 1.214 1.00 0.00 O ATOM 298 CB CYS A 20 -5.736 -3.220 0.647 1.00 0.00 C ATOM 299 SG CYS A 20 -6.518 -3.664 -0.940 1.00 0.00 S ATOM 0 H CYS A 20 -4.317 -2.478 2.570 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.086 -2.255 -0.302 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.228 -4.098 1.046 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.515 -2.951 1.360 1.00 0.00 H new ATOM 304 N ARG A 21 -5.204 -0.104 -0.781 1.00 0.00 N ATOM 305 CA ARG A 21 -5.814 1.179 -1.100 1.00 0.00 C ATOM 306 C ARG A 21 -7.230 0.987 -1.630 1.00 0.00 C ATOM 307 O ARG A 21 -7.651 -0.132 -1.921 1.00 0.00 O ATOM 308 CB ARG A 21 -4.976 1.937 -2.133 1.00 0.00 C ATOM 309 CG ARG A 21 -3.490 1.970 -1.817 1.00 0.00 C ATOM 310 CD ARG A 21 -2.698 2.619 -2.942 1.00 0.00 C ATOM 311 NE ARG A 21 -2.782 4.078 -2.911 1.00 0.00 N ATOM 312 CZ ARG A 21 -2.296 4.878 -3.858 1.00 0.00 C ATOM 313 NH1 ARG A 21 -1.736 4.367 -4.950 1.00 0.00 N ATOM 314 NH2 ARG A 21 -2.364 6.192 -3.699 1.00 0.00 N ATOM 0 H ARG A 21 -4.574 -0.458 -1.501 1.00 0.00 H new ATOM 0 HA ARG A 21 -5.857 1.764 -0.182 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.119 1.477 -3.111 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.345 2.960 -2.205 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.326 2.520 -0.890 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.128 0.955 -1.654 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.653 2.316 -2.869 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.069 2.256 -3.901 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.243 4.512 -2.111 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.676 3.355 -5.067 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.366 4.986 -5.671 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.786 6.583 -2.857 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.994 6.813 -4.419 1.00 0.00 H new ATOM 328 N GLY A 22 -7.954 2.091 -1.755 1.00 0.00 N ATOM 329 CA GLY A 22 -9.321 2.052 -2.246 1.00 0.00 C ATOM 330 C GLY A 22 -9.441 1.542 -3.672 1.00 0.00 C ATOM 331 O GLY A 22 -10.492 1.043 -4.065 1.00 0.00 O ATOM 0 H GLY A 22 -7.615 3.025 -1.522 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -9.916 1.416 -1.590 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.747 3.054 -2.190 1.00 0.00 H new ATOM 335 N ASN A 23 -8.374 1.675 -4.453 1.00 0.00 N ATOM 336 CA ASN A 23 -8.390 1.228 -5.848 1.00 0.00 C ATOM 337 C ASN A 23 -8.129 -0.275 -5.967 1.00 0.00 C ATOM 338 O ASN A 23 -7.881 -0.779 -7.061 1.00 0.00 O ATOM 339 CB ASN A 23 -7.364 2.004 -6.683 1.00 0.00 C ATOM 340 CG ASN A 23 -5.928 1.710 -6.285 1.00 0.00 C ATOM 341 OD1 ASN A 23 -5.510 1.993 -5.165 1.00 0.00 O ATOM 342 ND2 ASN A 23 -5.165 1.145 -7.206 1.00 0.00 N ATOM 0 H ASN A 23 -7.491 2.086 -4.150 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.389 1.429 -6.236 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.501 1.758 -7.736 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -7.552 3.072 -6.578 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.190 0.928 -6.998 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.551 0.926 -8.124 1.00 0.00 H new ATOM 349 N GLY A 24 -8.210 -0.983 -4.847 1.00 0.00 N ATOM 350 CA GLY A 24 -8.006 -2.422 -4.844 1.00 0.00 C ATOM 351 C GLY A 24 -6.572 -2.837 -5.113 1.00 0.00 C ATOM 352 O GLY A 24 -6.325 -3.908 -5.671 1.00 0.00 O ATOM 0 H GLY A 24 -8.415 -0.583 -3.932 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.315 -2.821 -3.878 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.652 -2.873 -5.597 1.00 0.00 H new ATOM 356 N TYR A 25 -5.621 -2.013 -4.696 1.00 0.00 N ATOM 357 CA TYR A 25 -4.205 -2.325 -4.873 1.00 0.00 C ATOM 358 C TYR A 25 -3.417 -1.903 -3.652 1.00 0.00 C ATOM 359 O TYR A 25 -3.819 -1.017 -2.907 1.00 0.00 O ATOM 360 CB TYR A 25 -3.587 -1.655 -6.102 1.00 0.00 C ATOM 361 CG TYR A 25 -3.943 -2.291 -7.432 1.00 0.00 C ATOM 362 CD1 TYR A 25 -5.220 -2.187 -7.970 1.00 0.00 C ATOM 363 CD2 TYR A 25 -2.986 -2.992 -8.153 1.00 0.00 C ATOM 364 CE1 TYR A 25 -5.533 -2.770 -9.184 1.00 0.00 C ATOM 365 CE2 TYR A 25 -3.290 -3.576 -9.367 1.00 0.00 C ATOM 366 CZ TYR A 25 -4.564 -3.462 -9.878 1.00 0.00 C ATOM 367 OH TYR A 25 -4.871 -4.048 -11.085 1.00 0.00 O ATOM 0 H TYR A 25 -5.802 -1.123 -4.232 1.00 0.00 H new ATOM 0 HA TYR A 25 -4.153 -3.404 -5.018 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.899 -0.611 -6.122 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.502 -1.662 -5.993 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.981 -1.642 -7.431 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -1.985 -3.082 -7.757 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.532 -2.684 -9.586 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.533 -4.119 -9.913 1.00 0.00 H new ATOM 0 HH TYR A 25 -4.076 -4.495 -11.443 1.00 0.00 H new ATOM 377 N CYS A 26 -2.298 -2.556 -3.470 1.00 0.00 N ATOM 378 CA CYS A 26 -1.408 -2.300 -2.351 1.00 0.00 C ATOM 379 C CYS A 26 -0.745 -0.935 -2.445 1.00 0.00 C ATOM 380 O CYS A 26 -0.359 -0.482 -3.524 1.00 0.00 O ATOM 381 CB CYS A 26 -0.319 -3.368 -2.283 1.00 0.00 C ATOM 382 SG CYS A 26 -0.870 -4.982 -1.655 1.00 0.00 S ATOM 0 H CYS A 26 -1.970 -3.290 -4.098 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.022 -2.325 -1.450 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.098 -3.506 -3.281 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.488 -3.003 -1.648 1.00 0.00 H new ATOM 387 N GLY A 27 -0.602 -0.302 -1.297 1.00 0.00 N ATOM 388 CA GLY A 27 0.033 0.989 -1.215 1.00 0.00 C ATOM 389 C GLY A 27 0.676 1.164 0.138 1.00 0.00 C ATOM 390 O GLY A 27 0.049 0.888 1.156 1.00 0.00 O ATOM 0 H GLY A 27 -0.923 -0.670 -0.401 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.785 1.084 -1.999 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.702 1.776 -1.382 1.00 0.00 H new ATOM 394 N SER A 28 1.925 1.589 0.162 1.00 0.00 N ATOM 395 CA SER A 28 2.633 1.772 1.420 1.00 0.00 C ATOM 396 C SER A 28 2.101 3.005 2.144 1.00 0.00 C ATOM 397 O SER A 28 1.180 3.659 1.662 1.00 0.00 O ATOM 398 CB SER A 28 4.139 1.899 1.165 1.00 0.00 C ATOM 399 OG SER A 28 4.877 1.828 2.373 1.00 0.00 O ATOM 0 H SER A 28 2.471 1.814 -0.670 1.00 0.00 H new ATOM 0 HA SER A 28 2.465 0.901 2.053 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.463 1.106 0.492 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.346 2.845 0.666 1.00 0.00 H new ATOM 0 HG SER A 28 5.834 1.910 2.177 1.00 0.00 H new ATOM 405 N GLY A 29 2.689 3.309 3.297 1.00 0.00 N ATOM 406 CA GLY A 29 2.270 4.467 4.076 1.00 0.00 C ATOM 407 C GLY A 29 2.212 5.729 3.235 1.00 0.00 C ATOM 408 O GLY A 29 1.289 6.527 3.360 1.00 0.00 O ATOM 0 H GLY A 29 3.452 2.773 3.710 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.289 4.276 4.510 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.962 4.616 4.905 1.00 0.00 H new ATOM 412 N SER A 30 3.189 5.887 2.355 1.00 0.00 N ATOM 413 CA SER A 30 3.237 7.028 1.460 1.00 0.00 C ATOM 414 C SER A 30 2.589 6.651 0.129 1.00 0.00 C ATOM 415 O SER A 30 3.219 6.731 -0.928 1.00 0.00 O ATOM 416 CB SER A 30 4.686 7.469 1.251 1.00 0.00 C ATOM 417 OG SER A 30 5.338 7.647 2.497 1.00 0.00 O ATOM 0 H SER A 30 3.964 5.233 2.243 1.00 0.00 H new ATOM 0 HA SER A 30 2.688 7.862 1.898 1.00 0.00 H new ATOM 0 HB2 SER A 30 5.217 6.723 0.660 1.00 0.00 H new ATOM 0 HB3 SER A 30 4.710 8.400 0.685 1.00 0.00 H new ATOM 0 HG SER A 30 6.265 7.927 2.344 1.00 0.00 H new ATOM 423 N ASP A 31 1.336 6.207 0.202 1.00 0.00 N ATOM 424 CA ASP A 31 0.588 5.776 -0.980 1.00 0.00 C ATOM 425 C ASP A 31 0.480 6.900 -2.010 1.00 0.00 C ATOM 426 O ASP A 31 0.544 6.650 -3.216 1.00 0.00 O ATOM 427 CB ASP A 31 -0.812 5.268 -0.588 1.00 0.00 C ATOM 428 CG ASP A 31 -1.834 6.378 -0.414 1.00 0.00 C ATOM 429 OD1 ASP A 31 -1.598 7.282 0.409 1.00 0.00 O ATOM 430 OD2 ASP A 31 -2.875 6.341 -1.115 1.00 0.00 O ATOM 0 H ASP A 31 0.813 6.136 1.075 1.00 0.00 H new ATOM 0 HA ASP A 31 1.139 4.953 -1.436 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -1.166 4.576 -1.352 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.738 4.705 0.342 1.00 0.00 H new ATOM 435 N GLY A 32 0.321 8.131 -1.533 1.00 0.00 N ATOM 436 CA GLY A 32 0.209 9.275 -2.423 1.00 0.00 C ATOM 437 C GLY A 32 1.544 9.703 -3.011 1.00 0.00 C ATOM 438 O GLY A 32 1.688 10.830 -3.486 1.00 0.00 O ATOM 0 H GLY A 32 0.267 8.358 -0.540 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.478 9.032 -3.234 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.226 10.112 -1.877 1.00 0.00 H new ATOM 442 N GLY A 33 2.514 8.799 -2.996 1.00 0.00 N ATOM 443 CA GLY A 33 3.817 9.091 -3.548 1.00 0.00 C ATOM 444 C GLY A 33 3.812 9.012 -5.059 1.00 0.00 C ATOM 445 O GLY A 33 3.096 8.194 -5.637 1.00 0.00 O ATOM 0 H GLY A 33 2.417 7.861 -2.607 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.130 10.087 -3.236 1.00 0.00 H new ATOM 0 HA3 GLY A 33 4.548 8.388 -3.149 1.00 0.00 H new ATOM 449 N VAL A 34 4.597 9.862 -5.701 1.00 0.00 N ATOM 450 CA VAL A 34 4.673 9.880 -7.150 1.00 0.00 C ATOM 451 C VAL A 34 5.354 8.619 -7.666 1.00 0.00 C ATOM 452 O VAL A 34 6.524 8.370 -7.372 1.00 0.00 O ATOM 453 CB VAL A 34 5.433 11.122 -7.663 1.00 0.00 C ATOM 454 CG1 VAL A 34 5.432 11.169 -9.185 1.00 0.00 C ATOM 455 CG2 VAL A 34 4.826 12.395 -7.089 1.00 0.00 C ATOM 0 H VAL A 34 5.192 10.550 -5.239 1.00 0.00 H new ATOM 0 HA VAL A 34 3.651 9.921 -7.527 1.00 0.00 H new ATOM 0 HB VAL A 34 6.467 11.050 -7.326 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.973 12.053 -9.522 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.917 10.275 -9.577 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.405 11.213 -9.547 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.375 13.260 -7.462 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.782 12.469 -7.393 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.886 12.368 -6.001 1.00 0.00 H new TER 465 VAL A 34