USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=9 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 H1 : A 1 CYS N : A 34 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 34 VAL C :(NH2R) USER MOD Set 1.1: A 18 CYS SG : rot -11:sc= -0.432 USER MOD Set 1.2: A 28 SER OG : rot -50:sc= 0.392 USER MOD Single : A 1 CYS N :NH3+ 162:sc= 0.314 (180deg=0.089) USER MOD Single : A 1 CYS SG : rot 180:sc= 0.149 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -140:sc= -0.115 (180deg=-0.554) USER MOD Single : A 7 LYS NZ :NH3+ 170:sc=-0.00107 (180deg=-0.129) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -1.3 K(o=-1.3,f=-5.9!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot -150:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.797 7.252 -7.069 1.00 0.00 N ATOM 2 CA CYS A 1 3.010 6.961 -8.475 1.00 0.00 C ATOM 3 C CYS A 1 3.253 5.466 -8.662 1.00 0.00 C ATOM 4 O CYS A 1 3.894 4.831 -7.818 1.00 0.00 O ATOM 5 CB CYS A 1 4.201 7.763 -9.000 1.00 0.00 C ATOM 6 SG CYS A 1 4.071 9.543 -8.706 1.00 0.00 S ATOM 0 H3 CYS A 1 2.935 8.269 -6.900 1.00 0.00 H new ATOM 0 HA CYS A 1 2.122 7.247 -9.039 1.00 0.00 H new ATOM 0 HB2 CYS A 1 5.112 7.392 -8.530 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.301 7.588 -10.071 1.00 0.00 H new ATOM 0 HG CYS A 1 5.124 10.139 -9.182 1.00 0.00 H new ATOM 12 N PRO A 2 2.741 4.882 -9.760 1.00 0.00 N ATOM 13 CA PRO A 2 2.906 3.453 -10.047 1.00 0.00 C ATOM 14 C PRO A 2 4.371 3.027 -10.017 1.00 0.00 C ATOM 15 O PRO A 2 5.231 3.689 -10.595 1.00 0.00 O ATOM 16 CB PRO A 2 2.332 3.300 -11.459 1.00 0.00 C ATOM 17 CG PRO A 2 1.376 4.433 -11.603 1.00 0.00 C ATOM 18 CD PRO A 2 1.959 5.567 -10.806 1.00 0.00 C ATOM 0 HA PRO A 2 2.409 2.828 -9.305 1.00 0.00 H new ATOM 0 HB2 PRO A 2 3.118 3.346 -12.213 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.830 2.340 -11.581 1.00 0.00 H new ATOM 0 HG2 PRO A 2 1.256 4.712 -12.650 1.00 0.00 H new ATOM 0 HG3 PRO A 2 0.388 4.161 -11.230 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.588 6.210 -11.422 1.00 0.00 H new ATOM 0 HD3 PRO A 2 1.181 6.199 -10.377 1.00 0.00 H new ATOM 26 N LYS A 3 4.645 1.926 -9.330 1.00 0.00 N ATOM 27 CA LYS A 3 6.005 1.414 -9.209 1.00 0.00 C ATOM 28 C LYS A 3 5.992 -0.073 -8.870 1.00 0.00 C ATOM 29 O LYS A 3 6.675 -0.870 -9.505 1.00 0.00 O ATOM 30 CB LYS A 3 6.775 2.203 -8.137 1.00 0.00 C ATOM 31 CG LYS A 3 6.045 2.299 -6.801 1.00 0.00 C ATOM 32 CD LYS A 3 6.807 3.139 -5.792 1.00 0.00 C ATOM 33 CE LYS A 3 6.065 3.212 -4.466 1.00 0.00 C ATOM 34 NZ LYS A 3 6.770 4.071 -3.476 1.00 0.00 N ATOM 0 H LYS A 3 3.941 1.368 -8.846 1.00 0.00 H new ATOM 0 HA LYS A 3 6.509 1.541 -10.167 1.00 0.00 H new ATOM 0 HB2 LYS A 3 7.744 1.731 -7.978 1.00 0.00 H new ATOM 0 HB3 LYS A 3 6.968 3.209 -8.508 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.057 2.731 -6.959 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.894 1.297 -6.398 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.798 2.713 -5.634 1.00 0.00 H new ATOM 0 HD3 LYS A 3 6.951 4.145 -6.187 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.061 3.602 -4.634 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.952 2.207 -4.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.230 4.092 -2.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.719 3.685 -3.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.855 5.037 -3.853 1.00 0.00 H new ATOM 48 N ILE A 4 5.206 -0.436 -7.869 1.00 0.00 N ATOM 49 CA ILE A 4 5.095 -1.821 -7.443 1.00 0.00 C ATOM 50 C ILE A 4 3.708 -2.063 -6.845 1.00 0.00 C ATOM 51 O ILE A 4 3.542 -2.561 -5.732 1.00 0.00 O ATOM 52 CB ILE A 4 6.229 -2.197 -6.448 1.00 0.00 C ATOM 53 CG1 ILE A 4 6.188 -3.689 -6.093 1.00 0.00 C ATOM 54 CG2 ILE A 4 6.171 -1.338 -5.189 1.00 0.00 C ATOM 55 CD1 ILE A 4 6.421 -4.602 -7.276 1.00 0.00 C ATOM 0 H ILE A 4 4.632 0.215 -7.333 1.00 0.00 H new ATOM 0 HA ILE A 4 5.214 -2.471 -8.310 1.00 0.00 H new ATOM 0 HB ILE A 4 7.178 -1.997 -6.946 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.942 -3.894 -5.333 1.00 0.00 H new ATOM 0 HG13 ILE A 4 5.219 -3.922 -5.651 1.00 0.00 H new ATOM 0 HG21 ILE A 4 6.977 -1.626 -4.514 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.282 -0.288 -5.460 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.212 -1.485 -4.692 1.00 0.00 H new ATOM 0 HD11 ILE A 4 6.378 -5.641 -6.948 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.652 -4.426 -8.028 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.402 -4.398 -7.706 1.00 0.00 H new ATOM 67 N LEU A 5 2.706 -1.692 -7.618 1.00 0.00 N ATOM 68 CA LEU A 5 1.322 -1.852 -7.201 1.00 0.00 C ATOM 69 C LEU A 5 0.922 -3.321 -7.245 1.00 0.00 C ATOM 70 O LEU A 5 1.125 -4.006 -8.248 1.00 0.00 O ATOM 71 CB LEU A 5 0.373 -1.006 -8.070 1.00 0.00 C ATOM 72 CG LEU A 5 0.322 -1.352 -9.565 1.00 0.00 C ATOM 73 CD1 LEU A 5 -0.950 -0.801 -10.188 1.00 0.00 C ATOM 74 CD2 LEU A 5 1.539 -0.802 -10.299 1.00 0.00 C ATOM 0 H LEU A 5 2.823 -1.276 -8.542 1.00 0.00 H new ATOM 0 HA LEU A 5 1.237 -1.496 -6.174 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.634 -1.098 -7.664 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.662 0.040 -7.972 1.00 0.00 H new ATOM 0 HG LEU A 5 0.328 -2.438 -9.659 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.975 -1.053 -11.248 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.817 -1.237 -9.691 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.972 0.283 -10.072 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.475 -1.063 -11.355 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.568 0.283 -10.194 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.446 -1.232 -9.873 1.00 0.00 H new ATOM 86 N LYS A 6 0.363 -3.803 -6.150 1.00 0.00 N ATOM 87 CA LYS A 6 -0.061 -5.189 -6.060 1.00 0.00 C ATOM 88 C LYS A 6 -1.564 -5.243 -5.827 1.00 0.00 C ATOM 89 O LYS A 6 -2.073 -4.575 -4.937 1.00 0.00 O ATOM 90 CB LYS A 6 0.676 -5.896 -4.916 1.00 0.00 C ATOM 91 CG LYS A 6 2.186 -5.690 -4.934 1.00 0.00 C ATOM 92 CD LYS A 6 2.847 -6.407 -6.101 1.00 0.00 C ATOM 93 CE LYS A 6 2.775 -7.916 -5.939 1.00 0.00 C ATOM 94 NZ LYS A 6 3.411 -8.364 -4.668 1.00 0.00 N ATOM 0 H LYS A 6 0.192 -3.254 -5.308 1.00 0.00 H new ATOM 0 HA LYS A 6 0.179 -5.699 -6.993 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.281 -5.537 -3.966 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.464 -6.964 -4.966 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.405 -4.624 -4.993 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.612 -6.052 -3.998 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.360 -6.116 -7.032 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.889 -6.097 -6.177 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.733 -8.235 -5.957 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.270 -8.397 -6.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.946 -9.239 -4.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.056 -7.625 -4.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.675 -8.541 -3.955 1.00 0.00 H new ATOM 108 N LYS A 7 -2.265 -6.021 -6.638 1.00 0.00 N ATOM 109 CA LYS A 7 -3.716 -6.139 -6.515 1.00 0.00 C ATOM 110 C LYS A 7 -4.098 -6.853 -5.219 1.00 0.00 C ATOM 111 O LYS A 7 -3.454 -7.826 -4.822 1.00 0.00 O ATOM 112 CB LYS A 7 -4.322 -6.871 -7.728 1.00 0.00 C ATOM 113 CG LYS A 7 -4.005 -8.363 -7.808 1.00 0.00 C ATOM 114 CD LYS A 7 -2.553 -8.624 -8.178 1.00 0.00 C ATOM 115 CE LYS A 7 -2.240 -10.112 -8.210 1.00 0.00 C ATOM 116 NZ LYS A 7 -3.025 -10.825 -9.256 1.00 0.00 N ATOM 0 H LYS A 7 -1.857 -6.580 -7.387 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.126 -5.129 -6.488 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.405 -6.746 -7.705 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.965 -6.390 -8.639 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.223 -8.831 -6.848 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.656 -8.832 -8.546 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.342 -8.187 -9.154 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.900 -8.130 -7.459 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.175 -10.255 -8.396 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.455 -10.549 -7.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.664 -11.795 -9.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.026 -10.857 -8.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.934 -10.322 -10.162 1.00 0.00 H new ATOM 130 N CYS A 8 -5.140 -6.354 -4.570 1.00 0.00 N ATOM 131 CA CYS A 8 -5.625 -6.918 -3.317 1.00 0.00 C ATOM 132 C CYS A 8 -7.131 -6.710 -3.203 1.00 0.00 C ATOM 133 O CYS A 8 -7.658 -5.697 -3.654 1.00 0.00 O ATOM 134 CB CYS A 8 -4.905 -6.280 -2.126 1.00 0.00 C ATOM 135 SG CYS A 8 -4.761 -4.464 -2.221 1.00 0.00 S ATOM 0 H CYS A 8 -5.673 -5.548 -4.896 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.415 -7.988 -3.309 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.437 -6.543 -1.212 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.906 -6.708 -2.048 1.00 0.00 H new ATOM 140 N ARG A 9 -7.833 -7.678 -2.620 1.00 0.00 N ATOM 141 CA ARG A 9 -9.282 -7.561 -2.492 1.00 0.00 C ATOM 142 C ARG A 9 -9.698 -7.240 -1.056 1.00 0.00 C ATOM 143 O ARG A 9 -10.882 -7.274 -0.725 1.00 0.00 O ATOM 144 CB ARG A 9 -10.010 -8.818 -3.004 1.00 0.00 C ATOM 145 CG ARG A 9 -10.016 -10.010 -2.049 1.00 0.00 C ATOM 146 CD ARG A 9 -8.697 -10.764 -2.058 1.00 0.00 C ATOM 147 NE ARG A 9 -8.300 -11.196 -3.401 1.00 0.00 N ATOM 148 CZ ARG A 9 -8.940 -12.120 -4.124 1.00 0.00 C ATOM 149 NH1 ARG A 9 -9.990 -12.766 -3.619 1.00 0.00 N ATOM 150 NH2 ARG A 9 -8.516 -12.411 -5.350 1.00 0.00 N ATOM 0 H ARG A 9 -7.433 -8.534 -2.236 1.00 0.00 H new ATOM 0 HA ARG A 9 -9.584 -6.726 -3.124 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.042 -8.551 -3.231 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -9.547 -9.128 -3.941 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -10.225 -9.661 -1.038 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -10.822 -10.690 -2.325 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.917 -10.128 -1.640 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -8.778 -11.636 -1.410 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.476 -10.760 -3.814 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -10.311 -12.557 -2.674 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -10.473 -13.470 -4.178 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.704 -11.929 -5.737 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.003 -13.116 -5.904 1.00 0.00 H new ATOM 164 N ARG A 10 -8.727 -6.890 -0.220 1.00 0.00 N ATOM 165 CA ARG A 10 -9.008 -6.518 1.166 1.00 0.00 C ATOM 166 C ARG A 10 -7.763 -5.973 1.836 1.00 0.00 C ATOM 167 O ARG A 10 -6.671 -6.024 1.277 1.00 0.00 O ATOM 168 CB ARG A 10 -9.567 -7.684 1.997 1.00 0.00 C ATOM 169 CG ARG A 10 -8.552 -8.753 2.359 1.00 0.00 C ATOM 170 CD ARG A 10 -9.172 -9.832 3.241 1.00 0.00 C ATOM 171 NE ARG A 10 -8.167 -10.727 3.829 1.00 0.00 N ATOM 172 CZ ARG A 10 -7.361 -11.524 3.121 1.00 0.00 C ATOM 173 NH1 ARG A 10 -7.487 -11.600 1.804 1.00 0.00 N ATOM 174 NH2 ARG A 10 -6.440 -12.258 3.735 1.00 0.00 N ATOM 0 H ARG A 10 -7.740 -6.855 -0.475 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.776 -5.746 1.125 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -9.995 -7.284 2.916 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -10.381 -8.149 1.442 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -8.158 -9.206 1.449 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -7.709 -8.296 2.878 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -9.744 -9.359 4.040 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.875 -10.419 2.650 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.078 -10.741 4.845 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -8.201 -11.049 1.327 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -6.870 -12.209 1.267 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.346 -12.214 4.750 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.826 -12.865 3.192 1.00 0.00 H new ATOM 188 N ASP A 11 -7.949 -5.466 3.037 1.00 0.00 N ATOM 189 CA ASP A 11 -6.866 -4.897 3.833 1.00 0.00 C ATOM 190 C ASP A 11 -5.780 -5.929 4.132 1.00 0.00 C ATOM 191 O ASP A 11 -4.606 -5.709 3.837 1.00 0.00 O ATOM 192 CB ASP A 11 -7.418 -4.318 5.147 1.00 0.00 C ATOM 193 CG ASP A 11 -8.250 -5.309 5.961 1.00 0.00 C ATOM 194 OD1 ASP A 11 -8.557 -6.417 5.454 1.00 0.00 O ATOM 195 OD2 ASP A 11 -8.608 -4.975 7.103 1.00 0.00 O ATOM 0 H ASP A 11 -8.859 -5.434 3.497 1.00 0.00 H new ATOM 0 HA ASP A 11 -6.413 -4.097 3.247 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -6.585 -3.971 5.758 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -8.031 -3.446 4.919 1.00 0.00 H new ATOM 200 N SER A 12 -6.180 -7.045 4.721 1.00 0.00 N ATOM 201 CA SER A 12 -5.253 -8.108 5.082 1.00 0.00 C ATOM 202 C SER A 12 -4.899 -8.987 3.883 1.00 0.00 C ATOM 203 O SER A 12 -4.460 -10.125 4.047 1.00 0.00 O ATOM 204 CB SER A 12 -5.863 -8.964 6.193 1.00 0.00 C ATOM 205 OG SER A 12 -6.289 -8.164 7.285 1.00 0.00 O ATOM 0 H SER A 12 -7.152 -7.240 4.962 1.00 0.00 H new ATOM 0 HA SER A 12 -4.331 -7.644 5.433 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.710 -9.526 5.799 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.130 -9.693 6.538 1.00 0.00 H new ATOM 0 HG SER A 12 -6.676 -8.737 7.979 1.00 0.00 H new ATOM 211 N ASP A 13 -5.078 -8.456 2.681 1.00 0.00 N ATOM 212 CA ASP A 13 -4.755 -9.195 1.464 1.00 0.00 C ATOM 213 C ASP A 13 -3.291 -8.979 1.142 1.00 0.00 C ATOM 214 O ASP A 13 -2.622 -9.833 0.565 1.00 0.00 O ATOM 215 CB ASP A 13 -5.629 -8.728 0.298 1.00 0.00 C ATOM 216 CG ASP A 13 -5.861 -9.812 -0.737 1.00 0.00 C ATOM 217 OD1 ASP A 13 -6.130 -10.966 -0.343 1.00 0.00 O ATOM 218 OD2 ASP A 13 -5.861 -9.497 -1.943 1.00 0.00 O ATOM 0 H ASP A 13 -5.444 -7.518 2.521 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.949 -10.256 1.621 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -6.591 -8.390 0.684 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -5.158 -7.870 -0.181 1.00 0.00 H new ATOM 223 N CYS A 14 -2.806 -7.818 1.544 1.00 0.00 N ATOM 224 CA CYS A 14 -1.425 -7.441 1.333 1.00 0.00 C ATOM 225 C CYS A 14 -0.686 -7.458 2.666 1.00 0.00 C ATOM 226 O CYS A 14 -1.274 -7.151 3.704 1.00 0.00 O ATOM 227 CB CYS A 14 -1.362 -6.045 0.709 1.00 0.00 C ATOM 228 SG CYS A 14 0.077 -5.769 -0.372 1.00 0.00 S ATOM 0 H CYS A 14 -3.361 -7.111 2.026 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.951 -8.150 0.655 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.272 -5.876 0.133 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.349 -5.303 1.508 1.00 0.00 H new ATOM 233 N PRO A 15 0.609 -7.820 2.665 1.00 0.00 N ATOM 234 CA PRO A 15 1.420 -7.870 3.887 1.00 0.00 C ATOM 235 C PRO A 15 1.520 -6.511 4.576 1.00 0.00 C ATOM 236 O PRO A 15 1.288 -5.473 3.956 1.00 0.00 O ATOM 237 CB PRO A 15 2.797 -8.324 3.393 1.00 0.00 C ATOM 238 CG PRO A 15 2.802 -8.002 1.941 1.00 0.00 C ATOM 239 CD PRO A 15 1.388 -8.206 1.482 1.00 0.00 C ATOM 0 HA PRO A 15 0.984 -8.535 4.633 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.598 -7.802 3.917 1.00 0.00 H new ATOM 0 HB3 PRO A 15 2.947 -9.390 3.563 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.127 -6.976 1.767 1.00 0.00 H new ATOM 0 HG3 PRO A 15 3.489 -8.651 1.397 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.148 -7.585 0.619 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.201 -9.240 1.193 1.00 0.00 H new ATOM 247 N GLY A 16 1.861 -6.540 5.861 1.00 0.00 N ATOM 248 CA GLY A 16 1.981 -5.325 6.667 1.00 0.00 C ATOM 249 C GLY A 16 2.970 -4.301 6.125 1.00 0.00 C ATOM 250 O GLY A 16 3.038 -3.182 6.626 1.00 0.00 O ATOM 0 H GLY A 16 2.061 -7.400 6.372 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.999 -4.857 6.744 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.282 -5.603 7.677 1.00 0.00 H new ATOM 254 N ALA A 17 3.727 -4.679 5.101 1.00 0.00 N ATOM 255 CA ALA A 17 4.699 -3.782 4.490 1.00 0.00 C ATOM 256 C ALA A 17 3.995 -2.620 3.786 1.00 0.00 C ATOM 257 O ALA A 17 4.589 -1.568 3.542 1.00 0.00 O ATOM 258 CB ALA A 17 5.578 -4.549 3.512 1.00 0.00 C ATOM 0 H ALA A 17 3.685 -5.605 4.675 1.00 0.00 H new ATOM 0 HA ALA A 17 5.331 -3.368 5.275 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.301 -3.869 3.061 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.107 -5.341 4.042 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.957 -4.987 2.731 1.00 0.00 H new ATOM 264 N CYS A 18 2.721 -2.823 3.468 1.00 0.00 N ATOM 265 CA CYS A 18 1.908 -1.814 2.804 1.00 0.00 C ATOM 266 C CYS A 18 0.447 -2.017 3.183 1.00 0.00 C ATOM 267 O CYS A 18 0.113 -2.959 3.894 1.00 0.00 O ATOM 268 CB CYS A 18 2.054 -1.907 1.282 1.00 0.00 C ATOM 269 SG CYS A 18 3.760 -1.851 0.678 1.00 0.00 S ATOM 0 H CYS A 18 2.224 -3.692 3.664 1.00 0.00 H new ATOM 0 HA CYS A 18 2.247 -0.829 3.125 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.594 -2.835 0.943 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.495 -1.089 0.827 1.00 0.00 H new ATOM 0 HG CYS A 18 4.553 -1.508 1.649 1.00 0.00 H new ATOM 275 N ILE A 19 -0.425 -1.154 2.691 1.00 0.00 N ATOM 276 CA ILE A 19 -1.853 -1.288 2.981 1.00 0.00 C ATOM 277 C ILE A 19 -2.661 -1.257 1.699 1.00 0.00 C ATOM 278 O ILE A 19 -2.322 -0.540 0.762 1.00 0.00 O ATOM 279 CB ILE A 19 -2.411 -0.216 3.952 1.00 0.00 C ATOM 280 CG1 ILE A 19 -2.224 1.214 3.411 1.00 0.00 C ATOM 281 CG2 ILE A 19 -1.781 -0.361 5.331 1.00 0.00 C ATOM 282 CD1 ILE A 19 -0.834 1.789 3.606 1.00 0.00 C ATOM 0 H ILE A 19 -0.180 -0.362 2.097 1.00 0.00 H new ATOM 0 HA ILE A 19 -1.952 -2.251 3.482 1.00 0.00 H new ATOM 0 HB ILE A 19 -3.484 -0.386 4.038 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.458 1.219 2.346 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -2.945 1.870 3.899 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.186 0.400 5.998 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.005 -1.350 5.731 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.701 -0.237 5.252 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.797 2.798 3.195 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.600 1.822 4.670 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.105 1.161 3.094 1.00 0.00 H new ATOM 294 N CYS A 20 -3.724 -2.044 1.656 1.00 0.00 N ATOM 295 CA CYS A 20 -4.573 -2.111 0.474 1.00 0.00 C ATOM 296 C CYS A 20 -5.450 -0.869 0.374 1.00 0.00 C ATOM 297 O CYS A 20 -6.221 -0.567 1.285 1.00 0.00 O ATOM 298 CB CYS A 20 -5.438 -3.370 0.520 1.00 0.00 C ATOM 299 SG CYS A 20 -6.267 -3.769 -1.050 1.00 0.00 S ATOM 0 H CYS A 20 -4.021 -2.646 2.424 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.936 -2.153 -0.410 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.814 -4.215 0.812 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.194 -3.249 1.296 1.00 0.00 H new ATOM 304 N ARG A 21 -5.321 -0.146 -0.730 1.00 0.00 N ATOM 305 CA ARG A 21 -6.103 1.061 -0.942 1.00 0.00 C ATOM 306 C ARG A 21 -7.494 0.723 -1.467 1.00 0.00 C ATOM 307 O ARG A 21 -7.773 -0.421 -1.816 1.00 0.00 O ATOM 308 CB ARG A 21 -5.393 2.012 -1.908 1.00 0.00 C ATOM 309 CG ARG A 21 -3.949 2.303 -1.525 1.00 0.00 C ATOM 310 CD ARG A 21 -3.837 2.789 -0.087 1.00 0.00 C ATOM 311 NE ARG A 21 -4.505 4.074 0.122 1.00 0.00 N ATOM 312 CZ ARG A 21 -4.641 4.653 1.318 1.00 0.00 C ATOM 313 NH1 ARG A 21 -4.234 4.022 2.413 1.00 0.00 N ATOM 314 NH2 ARG A 21 -5.201 5.853 1.421 1.00 0.00 N ATOM 0 H ARG A 21 -4.682 -0.375 -1.491 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.207 1.561 0.021 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.415 1.582 -2.910 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.945 2.951 -1.952 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.350 1.402 -1.653 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.539 3.057 -2.197 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.271 2.044 0.580 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.785 2.882 0.181 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.889 4.555 -0.692 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.817 3.094 2.342 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.338 4.465 3.326 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.529 6.336 0.585 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.303 6.291 2.336 1.00 0.00 H new ATOM 328 N GLY A 22 -8.353 1.735 -1.523 1.00 0.00 N ATOM 329 CA GLY A 22 -9.715 1.550 -2.007 1.00 0.00 C ATOM 330 C GLY A 22 -9.775 1.084 -3.451 1.00 0.00 C ATOM 331 O GLY A 22 -10.752 0.472 -3.872 1.00 0.00 O ATOM 0 H GLY A 22 -8.131 2.689 -1.240 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.223 0.822 -1.375 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -10.259 2.490 -1.912 1.00 0.00 H new ATOM 335 N ASN A 23 -8.723 1.376 -4.208 1.00 0.00 N ATOM 336 CA ASN A 23 -8.647 0.982 -5.614 1.00 0.00 C ATOM 337 C ASN A 23 -8.373 -0.514 -5.757 1.00 0.00 C ATOM 338 O ASN A 23 -8.485 -1.067 -6.850 1.00 0.00 O ATOM 339 CB ASN A 23 -7.571 1.789 -6.355 1.00 0.00 C ATOM 340 CG ASN A 23 -6.274 1.924 -5.574 1.00 0.00 C ATOM 341 OD1 ASN A 23 -5.759 0.960 -5.015 1.00 0.00 O ATOM 342 ND2 ASN A 23 -5.730 3.132 -5.538 1.00 0.00 N ATOM 0 H ASN A 23 -7.907 1.886 -3.871 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.616 1.198 -6.065 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.362 1.310 -7.312 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -7.960 2.783 -6.574 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.856 3.283 -5.034 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.185 3.911 -6.014 1.00 0.00 H new ATOM 349 N GLY A 24 -8.022 -1.158 -4.653 1.00 0.00 N ATOM 350 CA GLY A 24 -7.746 -2.580 -4.678 1.00 0.00 C ATOM 351 C GLY A 24 -6.292 -2.888 -4.974 1.00 0.00 C ATOM 352 O GLY A 24 -5.979 -3.912 -5.588 1.00 0.00 O ATOM 0 H GLY A 24 -7.923 -0.719 -3.737 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.017 -3.016 -3.716 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.374 -3.055 -5.431 1.00 0.00 H new ATOM 356 N TYR A 25 -5.397 -2.016 -4.521 1.00 0.00 N ATOM 357 CA TYR A 25 -3.968 -2.213 -4.720 1.00 0.00 C ATOM 358 C TYR A 25 -3.190 -1.763 -3.495 1.00 0.00 C ATOM 359 O TYR A 25 -3.581 -0.827 -2.792 1.00 0.00 O ATOM 360 CB TYR A 25 -3.427 -1.461 -5.939 1.00 0.00 C ATOM 361 CG TYR A 25 -4.125 -1.779 -7.245 1.00 0.00 C ATOM 362 CD1 TYR A 25 -5.269 -1.094 -7.636 1.00 0.00 C ATOM 363 CD2 TYR A 25 -3.629 -2.762 -8.094 1.00 0.00 C ATOM 364 CE1 TYR A 25 -5.900 -1.382 -8.831 1.00 0.00 C ATOM 365 CE2 TYR A 25 -4.254 -3.055 -9.290 1.00 0.00 C ATOM 366 CZ TYR A 25 -5.390 -2.364 -9.652 1.00 0.00 C ATOM 367 OH TYR A 25 -6.019 -2.655 -10.840 1.00 0.00 O ATOM 0 H TYR A 25 -5.638 -1.165 -4.013 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.834 -3.281 -4.890 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.507 -0.390 -5.752 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.366 -1.687 -6.046 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.672 -0.324 -6.995 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.739 -3.306 -7.813 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.788 -0.840 -9.120 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -3.855 -3.821 -9.938 1.00 0.00 H new ATOM 0 HH TYR A 25 -5.533 -3.370 -11.301 1.00 0.00 H new ATOM 377 N CYS A 26 -2.098 -2.452 -3.255 1.00 0.00 N ATOM 378 CA CYS A 26 -1.219 -2.180 -2.126 1.00 0.00 C ATOM 379 C CYS A 26 -0.546 -0.814 -2.242 1.00 0.00 C ATOM 380 O CYS A 26 -0.046 -0.438 -3.303 1.00 0.00 O ATOM 381 CB CYS A 26 -0.132 -3.248 -2.034 1.00 0.00 C ATOM 382 SG CYS A 26 -0.748 -4.960 -2.037 1.00 0.00 S ATOM 0 H CYS A 26 -1.786 -3.227 -3.841 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.841 -2.189 -1.231 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.555 -3.122 -2.871 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.443 -3.085 -1.123 1.00 0.00 H new ATOM 387 N GLY A 27 -0.516 -0.098 -1.131 1.00 0.00 N ATOM 388 CA GLY A 27 0.118 1.198 -1.079 1.00 0.00 C ATOM 389 C GLY A 27 1.164 1.228 0.015 1.00 0.00 C ATOM 390 O GLY A 27 0.868 0.888 1.165 1.00 0.00 O ATOM 0 H GLY A 27 -0.929 -0.400 -0.248 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.581 1.423 -2.040 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.630 1.969 -0.897 1.00 0.00 H new ATOM 394 N SER A 28 2.386 1.598 -0.348 1.00 0.00 N ATOM 395 CA SER A 28 3.507 1.646 0.588 1.00 0.00 C ATOM 396 C SER A 28 3.421 2.856 1.520 1.00 0.00 C ATOM 397 O SER A 28 4.211 3.793 1.402 1.00 0.00 O ATOM 398 CB SER A 28 4.818 1.684 -0.197 1.00 0.00 C ATOM 399 OG SER A 28 4.796 0.749 -1.265 1.00 0.00 O ATOM 0 H SER A 28 2.630 1.874 -1.299 1.00 0.00 H new ATOM 0 HA SER A 28 3.468 0.752 1.210 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.982 2.687 -0.590 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.652 1.462 0.469 1.00 0.00 H new ATOM 0 HG SER A 28 4.512 -0.126 -0.928 1.00 0.00 H new ATOM 405 N GLY A 29 2.453 2.831 2.433 1.00 0.00 N ATOM 406 CA GLY A 29 2.270 3.931 3.372 1.00 0.00 C ATOM 407 C GLY A 29 1.981 5.239 2.667 1.00 0.00 C ATOM 408 O GLY A 29 2.256 6.316 3.188 1.00 0.00 O ATOM 0 H GLY A 29 1.788 2.065 2.541 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.449 3.696 4.050 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.167 4.039 3.982 1.00 0.00 H new ATOM 412 N SER A 30 1.423 5.133 1.477 1.00 0.00 N ATOM 413 CA SER A 30 1.090 6.290 0.673 1.00 0.00 C ATOM 414 C SER A 30 -0.395 6.598 0.808 1.00 0.00 C ATOM 415 O SER A 30 -1.152 6.536 -0.164 1.00 0.00 O ATOM 416 CB SER A 30 1.465 6.018 -0.780 1.00 0.00 C ATOM 417 OG SER A 30 2.753 5.424 -0.859 1.00 0.00 O ATOM 0 H SER A 30 1.188 4.241 1.041 1.00 0.00 H new ATOM 0 HA SER A 30 1.650 7.159 1.019 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.726 5.359 -1.235 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.453 6.950 -1.345 1.00 0.00 H new ATOM 0 HG SER A 30 3.179 5.678 -1.704 1.00 0.00 H new ATOM 423 N ASP A 31 -0.803 6.902 2.031 1.00 0.00 N ATOM 424 CA ASP A 31 -2.198 7.201 2.341 1.00 0.00 C ATOM 425 C ASP A 31 -2.579 8.600 1.862 1.00 0.00 C ATOM 426 O ASP A 31 -2.967 9.463 2.646 1.00 0.00 O ATOM 427 CB ASP A 31 -2.459 7.061 3.842 1.00 0.00 C ATOM 428 CG ASP A 31 -3.838 6.497 4.121 1.00 0.00 C ATOM 429 OD1 ASP A 31 -4.839 7.124 3.716 1.00 0.00 O ATOM 430 OD2 ASP A 31 -3.922 5.387 4.685 1.00 0.00 O ATOM 0 H ASP A 31 -0.180 6.949 2.837 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.821 6.480 1.812 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -1.704 6.411 4.284 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -2.361 8.035 4.321 1.00 0.00 H new ATOM 435 N GLY A 32 -2.452 8.812 0.564 1.00 0.00 N ATOM 436 CA GLY A 32 -2.777 10.094 -0.027 1.00 0.00 C ATOM 437 C GLY A 32 -2.550 10.091 -1.522 1.00 0.00 C ATOM 438 O GLY A 32 -3.400 10.532 -2.292 1.00 0.00 O ATOM 0 H GLY A 32 -2.125 8.110 -0.100 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.818 10.339 0.183 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.168 10.872 0.433 1.00 0.00 H new ATOM 442 N GLY A 33 -1.398 9.583 -1.930 1.00 0.00 N ATOM 443 CA GLY A 33 -1.063 9.521 -3.336 1.00 0.00 C ATOM 444 C GLY A 33 0.247 8.804 -3.560 1.00 0.00 C ATOM 445 O GLY A 33 1.143 8.876 -2.719 1.00 0.00 O ATOM 0 H GLY A 33 -0.683 9.209 -1.306 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.857 9.008 -3.878 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.001 10.531 -3.741 1.00 0.00 H new ATOM 449 N VAL A 34 0.360 8.101 -4.678 1.00 0.00 N ATOM 450 CA VAL A 34 1.574 7.365 -4.991 1.00 0.00 C ATOM 451 C VAL A 34 1.639 7.019 -6.475 1.00 0.00 C ATOM 452 O VAL A 34 0.662 6.556 -7.065 1.00 0.00 O ATOM 453 CB VAL A 34 1.687 6.070 -4.145 1.00 0.00 C ATOM 454 CG1 VAL A 34 0.505 5.141 -4.388 1.00 0.00 C ATOM 455 CG2 VAL A 34 3.001 5.352 -4.419 1.00 0.00 C ATOM 0 H VAL A 34 -0.374 8.026 -5.382 1.00 0.00 H new ATOM 0 HA VAL A 34 2.414 8.014 -4.743 1.00 0.00 H new ATOM 0 HB VAL A 34 1.670 6.363 -3.095 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.616 4.244 -3.779 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.420 5.650 -4.117 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.471 4.863 -5.441 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.055 4.448 -3.813 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.057 5.086 -5.474 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.834 6.008 -4.166 1.00 0.00 H new TER 465 VAL A 34