USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 226 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 Set 1.1: A 31 THR OG1 : rot -131:sc= 0.172 USER MOD Set 1.2: A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.674 K(o=-0.67,f=-1.8!) USER MOD Single : A 20 ASN :FLIP amide:sc= -0.319 F(o=-1.4,f=-0.32) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 57:sc= 1.02 USER MOD Single : A 32 ASN : amide:sc= 0.31 K(o=0.31,f=-0.83) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 36 N PHE A 4 10.991 -2.489 7.061 1.00 0.00 N ATOM 37 CA PHE A 4 11.058 -3.662 6.128 1.00 0.00 C ATOM 38 C PHE A 4 9.650 -4.133 5.693 1.00 0.00 C ATOM 39 O PHE A 4 9.299 -5.290 5.829 1.00 0.00 O ATOM 40 CB PHE A 4 11.823 -4.756 6.907 1.00 0.00 C ATOM 41 CG PHE A 4 10.924 -5.495 7.889 1.00 0.00 C ATOM 42 CD1 PHE A 4 10.089 -4.792 8.773 1.00 0.00 C ATOM 43 CD2 PHE A 4 10.943 -6.897 7.918 1.00 0.00 C ATOM 44 CE1 PHE A 4 9.276 -5.491 9.673 1.00 0.00 C ATOM 45 CE2 PHE A 4 10.131 -7.592 8.824 1.00 0.00 C ATOM 46 CZ PHE A 4 9.300 -6.891 9.700 1.00 0.00 C ATOM 0 HA PHE A 4 11.565 -3.408 5.197 1.00 0.00 H new ATOM 0 HB2 PHE A 4 12.253 -5.468 6.203 1.00 0.00 H new ATOM 0 HB3 PHE A 4 12.653 -4.302 7.448 1.00 0.00 H new ATOM 0 HD1 PHE A 4 10.074 -3.712 8.758 1.00 0.00 H new ATOM 0 HD2 PHE A 4 11.584 -7.442 7.241 1.00 0.00 H new ATOM 0 HE1 PHE A 4 8.629 -4.950 10.348 1.00 0.00 H new ATOM 0 HE2 PHE A 4 10.148 -8.672 8.845 1.00 0.00 H new ATOM 0 HZ PHE A 4 8.676 -7.428 10.398 1.00 0.00 H new ATOM 56 N CYS A 5 8.856 -3.256 5.137 1.00 0.00 N ATOM 57 CA CYS A 5 7.494 -3.669 4.672 1.00 0.00 C ATOM 58 C CYS A 5 7.501 -3.847 3.146 1.00 0.00 C ATOM 59 O CYS A 5 8.482 -3.558 2.486 1.00 0.00 O ATOM 60 CB CYS A 5 6.540 -2.538 5.088 1.00 0.00 C ATOM 61 SG CYS A 5 7.150 -0.933 4.490 1.00 0.00 S ATOM 0 H CYS A 5 9.088 -2.275 4.984 1.00 0.00 H new ATOM 0 HA CYS A 5 7.183 -4.618 5.109 1.00 0.00 H new ATOM 0 HB2 CYS A 5 5.545 -2.728 4.685 1.00 0.00 H new ATOM 0 HB3 CYS A 5 6.446 -2.516 6.174 1.00 0.00 H new ATOM 66 N LYS A 6 6.418 -4.315 2.575 1.00 0.00 N ATOM 67 CA LYS A 6 6.381 -4.493 1.094 1.00 0.00 C ATOM 68 C LYS A 6 6.171 -3.129 0.431 1.00 0.00 C ATOM 69 O LYS A 6 5.129 -2.515 0.580 1.00 0.00 O ATOM 70 CB LYS A 6 5.198 -5.433 0.814 1.00 0.00 C ATOM 71 CG LYS A 6 5.728 -6.822 0.432 1.00 0.00 C ATOM 72 CD LYS A 6 5.974 -7.649 1.700 1.00 0.00 C ATOM 73 CE LYS A 6 5.680 -9.132 1.422 1.00 0.00 C ATOM 74 NZ LYS A 6 6.861 -9.883 1.944 1.00 0.00 N ATOM 0 H LYS A 6 5.565 -4.579 3.068 1.00 0.00 H new ATOM 0 HA LYS A 6 7.307 -4.911 0.698 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.560 -5.505 1.695 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.584 -5.032 0.008 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.011 -7.331 -0.212 1.00 0.00 H new ATOM 0 HG3 LYS A 6 6.653 -6.725 -0.136 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.006 -7.529 2.028 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.338 -7.289 2.509 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.763 -9.449 1.919 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.543 -9.311 0.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.723 -10.901 1.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.719 -9.568 1.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.964 -9.703 2.963 1.00 0.00 H new ATOM 88 N ALA A 7 7.162 -2.647 -0.274 1.00 0.00 N ATOM 89 CA ALA A 7 7.049 -1.313 -0.929 1.00 0.00 C ATOM 90 C ALA A 7 5.920 -1.300 -1.959 1.00 0.00 C ATOM 91 O ALA A 7 5.187 -2.261 -2.126 1.00 0.00 O ATOM 92 CB ALA A 7 8.400 -1.090 -1.617 1.00 0.00 C ATOM 0 H ALA A 7 8.050 -3.125 -0.424 1.00 0.00 H new ATOM 0 HA ALA A 7 6.818 -0.530 -0.207 1.00 0.00 H new ATOM 0 HB1 ALA A 7 8.395 -0.125 -2.124 1.00 0.00 H new ATOM 0 HB2 ALA A 7 9.195 -1.105 -0.871 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.572 -1.882 -2.346 1.00 0.00 H new ATOM 98 N ASP A 8 5.784 -0.208 -2.653 1.00 0.00 N ATOM 99 CA ASP A 8 4.710 -0.087 -3.685 1.00 0.00 C ATOM 100 C ASP A 8 4.896 -1.135 -4.779 1.00 0.00 C ATOM 101 O ASP A 8 5.962 -1.712 -4.924 1.00 0.00 O ATOM 102 CB ASP A 8 4.853 1.324 -4.262 1.00 0.00 C ATOM 103 CG ASP A 8 4.377 2.356 -3.237 1.00 0.00 C ATOM 104 OD1 ASP A 8 5.094 2.590 -2.282 1.00 0.00 O ATOM 105 OD2 ASP A 8 3.310 2.910 -3.439 1.00 0.00 O ATOM 0 H ASP A 8 6.375 0.617 -2.551 1.00 0.00 H new ATOM 0 HA ASP A 8 3.720 -0.250 -3.258 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.893 1.514 -4.527 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.269 1.413 -5.178 1.00 0.00 H new ATOM 110 N GLU A 9 3.850 -1.405 -5.515 1.00 0.00 N ATOM 111 CA GLU A 9 3.892 -2.431 -6.601 1.00 0.00 C ATOM 112 C GLU A 9 3.953 -3.848 -6.017 1.00 0.00 C ATOM 113 O GLU A 9 3.340 -4.753 -6.533 1.00 0.00 O ATOM 114 CB GLU A 9 5.155 -2.128 -7.421 1.00 0.00 C ATOM 115 CG GLU A 9 4.849 -2.246 -8.916 1.00 0.00 C ATOM 116 CD GLU A 9 6.136 -2.024 -9.703 1.00 0.00 C ATOM 117 OE1 GLU A 9 6.906 -2.961 -9.807 1.00 0.00 O ATOM 118 OE2 GLU A 9 6.334 -0.922 -10.177 1.00 0.00 O ATOM 0 H GLU A 9 2.946 -0.946 -5.406 1.00 0.00 H new ATOM 0 HA GLU A 9 2.995 -2.388 -7.218 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.515 -1.125 -7.193 1.00 0.00 H new ATOM 0 HB3 GLU A 9 5.951 -2.821 -7.148 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.435 -3.229 -9.140 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.098 -1.511 -9.206 1.00 0.00 H new ATOM 125 N LYS A 10 4.667 -4.045 -4.941 1.00 0.00 N ATOM 126 CA LYS A 10 4.774 -5.404 -4.330 1.00 0.00 C ATOM 127 C LYS A 10 3.393 -6.014 -4.106 1.00 0.00 C ATOM 128 O LYS A 10 2.669 -5.592 -3.232 1.00 0.00 O ATOM 129 CB LYS A 10 5.488 -5.174 -2.997 1.00 0.00 C ATOM 130 CG LYS A 10 6.909 -4.661 -3.256 1.00 0.00 C ATOM 131 CD LYS A 10 7.873 -5.850 -3.375 1.00 0.00 C ATOM 132 CE LYS A 10 8.140 -6.170 -4.854 1.00 0.00 C ATOM 133 NZ LYS A 10 8.413 -7.637 -4.895 1.00 0.00 N ATOM 0 H LYS A 10 5.187 -3.315 -4.453 1.00 0.00 H new ATOM 0 HA LYS A 10 5.312 -6.101 -4.973 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.934 -4.453 -2.396 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.524 -6.103 -2.427 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.931 -4.069 -4.171 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.223 -4.005 -2.444 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.811 -5.619 -2.870 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.449 -6.722 -2.877 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.281 -5.912 -5.474 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.989 -5.601 -5.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.604 -7.927 -5.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.240 -7.853 -4.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.585 -8.154 -4.536 1.00 0.00 H new ATOM 162 N CYS A 12 0.737 -8.575 -2.804 1.00 0.00 N ATOM 163 CA CYS A 12 0.680 -9.445 -1.591 1.00 0.00 C ATOM 164 C CYS A 12 -0.770 -9.854 -1.291 1.00 0.00 C ATOM 165 O CYS A 12 -1.646 -9.657 -2.111 1.00 0.00 O ATOM 166 CB CYS A 12 1.278 -8.569 -0.486 1.00 0.00 C ATOM 167 SG CYS A 12 -0.018 -7.600 0.316 1.00 0.00 S ATOM 0 HA CYS A 12 1.224 -10.383 -1.702 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.782 -9.195 0.251 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.031 -7.903 -0.908 1.00 0.00 H new ATOM 172 N GLU A 13 -1.037 -10.425 -0.140 1.00 0.00 N ATOM 173 CA GLU A 13 -2.436 -10.843 0.173 1.00 0.00 C ATOM 174 C GLU A 13 -3.282 -9.628 0.563 1.00 0.00 C ATOM 175 O GLU A 13 -4.266 -9.318 -0.087 1.00 0.00 O ATOM 176 CB GLU A 13 -2.324 -11.810 1.352 1.00 0.00 C ATOM 177 CG GLU A 13 -1.409 -12.980 0.991 1.00 0.00 C ATOM 178 CD GLU A 13 -1.001 -13.721 2.262 1.00 0.00 C ATOM 179 OE1 GLU A 13 -1.835 -14.410 2.821 1.00 0.00 O ATOM 180 OE2 GLU A 13 0.135 -13.578 2.664 1.00 0.00 O ATOM 0 H GLU A 13 -0.351 -10.617 0.590 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.918 -11.308 -0.687 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.931 -11.287 2.224 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -3.312 -12.182 1.622 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.922 -13.660 0.310 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -0.524 -12.615 0.470 1.00 0.00 H new ATOM 187 N TYR A 14 -2.917 -8.940 1.621 1.00 0.00 N ATOM 188 CA TYR A 14 -3.713 -7.749 2.057 1.00 0.00 C ATOM 189 C TYR A 14 -2.779 -6.583 2.379 1.00 0.00 C ATOM 190 O TYR A 14 -1.575 -6.695 2.285 1.00 0.00 O ATOM 191 CB TYR A 14 -4.463 -8.167 3.334 1.00 0.00 C ATOM 192 CG TYR A 14 -4.953 -9.592 3.227 1.00 0.00 C ATOM 193 CD1 TYR A 14 -4.111 -10.647 3.592 1.00 0.00 C ATOM 194 CD2 TYR A 14 -6.249 -9.852 2.779 1.00 0.00 C ATOM 195 CE1 TYR A 14 -4.569 -11.966 3.506 1.00 0.00 C ATOM 196 CE2 TYR A 14 -6.708 -11.173 2.695 1.00 0.00 C ATOM 197 CZ TYR A 14 -5.866 -12.233 3.062 1.00 0.00 C ATOM 198 OH TYR A 14 -6.316 -13.532 2.982 1.00 0.00 O ATOM 0 H TYR A 14 -2.104 -9.152 2.199 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.399 -7.431 1.272 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -3.804 -8.068 4.197 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.308 -7.499 3.500 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.109 -10.444 3.940 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -6.897 -9.036 2.497 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.917 -12.781 3.784 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.710 -11.375 2.348 1.00 0.00 H new ATOM 0 HH TYR A 14 -7.240 -13.539 2.656 1.00 0.00 H new ATOM 208 N HIS A 15 -3.320 -5.472 2.786 1.00 0.00 N ATOM 209 CA HIS A 15 -2.436 -4.305 3.136 1.00 0.00 C ATOM 210 C HIS A 15 -1.638 -4.631 4.399 1.00 0.00 C ATOM 211 O HIS A 15 -0.575 -4.080 4.615 1.00 0.00 O ATOM 212 CB HIS A 15 -3.322 -3.046 3.360 1.00 0.00 C ATOM 213 CG HIS A 15 -4.734 -3.278 2.930 1.00 0.00 C ATOM 214 ND1 HIS A 15 -5.663 -3.829 3.787 1.00 0.00 N ATOM 215 CD2 HIS A 15 -5.384 -3.098 1.730 1.00 0.00 C ATOM 216 CE1 HIS A 15 -6.806 -3.971 3.108 1.00 0.00 C ATOM 217 NE2 HIS A 15 -6.697 -3.540 1.845 1.00 0.00 N ATOM 0 H HIS A 15 -4.322 -5.312 2.894 1.00 0.00 H new ATOM 0 HA HIS A 15 -1.737 -4.108 2.324 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.304 -2.771 4.415 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.906 -2.205 2.805 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.943 -2.679 0.838 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.711 -4.385 3.529 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.419 -3.537 1.125 1.00 0.00 H new ATOM 225 N ALA A 16 -2.139 -5.521 5.227 1.00 0.00 N ATOM 226 CA ALA A 16 -1.409 -5.888 6.489 1.00 0.00 C ATOM 227 C ALA A 16 0.108 -5.992 6.250 1.00 0.00 C ATOM 228 O ALA A 16 0.897 -5.399 6.964 1.00 0.00 O ATOM 229 CB ALA A 16 -1.976 -7.250 6.905 1.00 0.00 C ATOM 0 H ALA A 16 -3.023 -6.010 5.084 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.548 -5.130 7.259 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.489 -7.582 7.822 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.049 -7.161 7.076 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.794 -7.977 6.113 1.00 0.00 H new ATOM 235 N ASP A 17 0.523 -6.731 5.251 1.00 0.00 N ATOM 236 CA ASP A 17 1.990 -6.860 4.965 1.00 0.00 C ATOM 237 C ASP A 17 2.372 -5.966 3.775 1.00 0.00 C ATOM 238 O ASP A 17 2.728 -6.443 2.714 1.00 0.00 O ATOM 239 CB ASP A 17 2.217 -8.345 4.629 1.00 0.00 C ATOM 240 CG ASP A 17 3.619 -8.762 5.076 1.00 0.00 C ATOM 241 OD1 ASP A 17 3.766 -9.139 6.227 1.00 0.00 O ATOM 242 OD2 ASP A 17 4.526 -8.708 4.262 1.00 0.00 O ATOM 0 H ASP A 17 -0.088 -7.251 4.621 1.00 0.00 H new ATOM 0 HA ASP A 17 2.603 -6.547 5.810 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.467 -8.960 5.127 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.102 -8.508 3.557 1.00 0.00 H new ATOM 247 N CYS A 18 2.289 -4.673 3.942 1.00 0.00 N ATOM 248 CA CYS A 18 2.635 -3.738 2.825 1.00 0.00 C ATOM 249 C CYS A 18 3.028 -2.372 3.394 1.00 0.00 C ATOM 250 O CYS A 18 2.627 -2.007 4.485 1.00 0.00 O ATOM 251 CB CYS A 18 1.356 -3.630 1.991 1.00 0.00 C ATOM 252 SG CYS A 18 1.652 -2.587 0.533 1.00 0.00 S ATOM 0 H CYS A 18 1.995 -4.220 4.807 1.00 0.00 H new ATOM 0 HA CYS A 18 3.477 -4.090 2.229 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.031 -4.622 1.679 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.553 -3.207 2.594 1.00 0.00 H new ATOM 257 N CYS A 19 3.808 -1.614 2.668 1.00 0.00 N ATOM 258 CA CYS A 19 4.224 -0.264 3.167 1.00 0.00 C ATOM 259 C CYS A 19 3.059 0.729 3.054 1.00 0.00 C ATOM 260 O CYS A 19 2.993 1.693 3.789 1.00 0.00 O ATOM 261 CB CYS A 19 5.391 0.168 2.275 1.00 0.00 C ATOM 262 SG CYS A 19 6.789 -0.963 2.503 1.00 0.00 S ATOM 0 H CYS A 19 4.176 -1.869 1.751 1.00 0.00 H new ATOM 0 HA CYS A 19 4.515 -0.294 4.217 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.080 0.171 1.230 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.691 1.186 2.521 1.00 0.00 H new ATOM 267 N ASN A 20 2.144 0.503 2.144 1.00 0.00 N ATOM 268 CA ASN A 20 0.989 1.436 1.991 1.00 0.00 C ATOM 269 C ASN A 20 -0.314 0.622 1.961 1.00 0.00 C ATOM 270 O ASN A 20 -0.782 0.169 2.988 1.00 0.00 O ATOM 271 CB ASN A 20 1.229 2.174 0.665 1.00 0.00 C ATOM 272 CG ASN A 20 2.637 2.764 0.644 1.00 0.00 C ATOM 273 OD1 ASN A 20 3.645 2.007 0.317 1.00 0.00 O flip ATOM 274 ND2 ASN A 20 2.823 3.927 0.933 1.00 0.00 N flip ATOM 0 H ASN A 20 2.149 -0.289 1.501 1.00 0.00 H new ATOM 0 HA ASN A 20 0.903 2.147 2.813 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.101 1.487 -0.172 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.491 2.967 0.542 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.035 4.521 1.189 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.768 4.311 0.920 1.00 0.00 H new ATOM 281 N CYS A 21 -0.900 0.406 0.806 1.00 0.00 N ATOM 282 CA CYS A 21 -2.161 -0.391 0.754 1.00 0.00 C ATOM 283 C CYS A 21 -2.055 -1.481 -0.320 1.00 0.00 C ATOM 284 O CYS A 21 -1.953 -1.207 -1.500 1.00 0.00 O ATOM 285 CB CYS A 21 -3.256 0.621 0.408 1.00 0.00 C ATOM 286 SG CYS A 21 -3.921 1.335 1.938 1.00 0.00 S ATOM 0 H CYS A 21 -0.561 0.745 -0.094 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.370 -0.902 1.694 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.851 1.408 -0.228 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.052 0.134 -0.155 1.00 0.00 H new ATOM 291 N CYS A 22 -2.095 -2.723 0.086 1.00 0.00 N ATOM 292 CA CYS A 22 -2.010 -3.838 -0.903 1.00 0.00 C ATOM 293 C CYS A 22 -3.379 -4.029 -1.548 1.00 0.00 C ATOM 294 O CYS A 22 -4.356 -4.287 -0.866 1.00 0.00 O ATOM 295 CB CYS A 22 -1.636 -5.087 -0.094 1.00 0.00 C ATOM 296 SG CYS A 22 -0.329 -6.028 -0.920 1.00 0.00 S ATOM 0 H CYS A 22 -2.183 -3.013 1.060 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.281 -3.641 -1.689 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.304 -4.794 0.902 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.516 -5.717 0.036 1.00 0.00 H new ATOM 301 N LEU A 23 -3.464 -3.893 -2.841 1.00 0.00 N ATOM 302 CA LEU A 23 -4.787 -4.061 -3.517 1.00 0.00 C ATOM 303 C LEU A 23 -4.798 -5.333 -4.371 1.00 0.00 C ATOM 304 O LEU A 23 -3.917 -6.166 -4.246 1.00 0.00 O ATOM 305 CB LEU A 23 -4.947 -2.810 -4.377 1.00 0.00 C ATOM 306 CG LEU A 23 -6.377 -2.271 -4.244 1.00 0.00 C ATOM 307 CD1 LEU A 23 -6.471 -1.374 -3.005 1.00 0.00 C ATOM 308 CD2 LEU A 23 -6.734 -1.454 -5.490 1.00 0.00 C ATOM 0 H LEU A 23 -2.682 -3.674 -3.459 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.607 -4.169 -2.807 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.231 -2.049 -4.066 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.732 -3.044 -5.420 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.071 -3.106 -4.144 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.487 -0.990 -2.910 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.217 -1.952 -2.117 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.776 -0.540 -3.106 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.750 -1.071 -5.395 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.040 -0.620 -5.589 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.667 -2.089 -6.373 1.00 0.00 H new ATOM 320 N SER A 24 -5.804 -5.477 -5.219 1.00 0.00 N ATOM 321 CA SER A 24 -5.956 -6.686 -6.111 1.00 0.00 C ATOM 322 C SER A 24 -4.679 -7.524 -6.188 1.00 0.00 C ATOM 323 O SER A 24 -4.635 -8.649 -5.726 1.00 0.00 O ATOM 324 CB SER A 24 -6.312 -6.123 -7.493 1.00 0.00 C ATOM 325 OG SER A 24 -5.720 -4.831 -7.644 1.00 0.00 O ATOM 0 H SER A 24 -6.546 -4.786 -5.331 1.00 0.00 H new ATOM 0 HA SER A 24 -6.720 -7.358 -5.720 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.954 -6.793 -8.275 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.394 -6.055 -7.603 1.00 0.00 H new ATOM 0 HG SER A 24 -5.944 -4.470 -8.527 1.00 0.00 H new ATOM 331 N GLY A 25 -3.638 -6.980 -6.757 1.00 0.00 N ATOM 332 CA GLY A 25 -2.367 -7.748 -6.857 1.00 0.00 C ATOM 333 C GLY A 25 -1.183 -6.788 -6.922 1.00 0.00 C ATOM 334 O GLY A 25 -0.378 -6.865 -7.827 1.00 0.00 O ATOM 0 H GLY A 25 -3.613 -6.041 -7.155 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.263 -8.409 -5.997 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.383 -8.380 -7.745 1.00 0.00 H new ATOM 338 N ILE A 26 -1.068 -5.882 -5.973 1.00 0.00 N ATOM 339 CA ILE A 26 0.080 -4.914 -5.991 1.00 0.00 C ATOM 340 C ILE A 26 0.006 -3.971 -4.776 1.00 0.00 C ATOM 341 O ILE A 26 -1.062 -3.564 -4.351 1.00 0.00 O ATOM 342 CB ILE A 26 -0.056 -4.138 -7.324 1.00 0.00 C ATOM 343 CG1 ILE A 26 1.124 -4.477 -8.238 1.00 0.00 C ATOM 344 CG2 ILE A 26 -0.065 -2.628 -7.082 1.00 0.00 C ATOM 345 CD1 ILE A 26 0.724 -4.240 -9.693 1.00 0.00 C ATOM 0 H ILE A 26 -1.715 -5.772 -5.192 1.00 0.00 H new ATOM 0 HA ILE A 26 1.045 -5.417 -5.927 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.997 -4.430 -7.790 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.986 -3.861 -7.981 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.421 -5.516 -8.096 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -0.161 -2.107 -8.035 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.906 -2.368 -6.439 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.866 -2.331 -6.599 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.564 -4.481 -10.345 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.125 -4.875 -9.945 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.448 -3.194 -9.829 1.00 0.00 H new ATOM 357 N CYS A 27 1.139 -3.620 -4.224 1.00 0.00 N ATOM 358 CA CYS A 27 1.142 -2.689 -3.051 1.00 0.00 C ATOM 359 C CYS A 27 0.968 -1.259 -3.565 1.00 0.00 C ATOM 360 O CYS A 27 1.871 -0.685 -4.136 1.00 0.00 O ATOM 361 CB CYS A 27 2.503 -2.864 -2.366 1.00 0.00 C ATOM 362 SG CYS A 27 2.306 -3.878 -0.874 1.00 0.00 S ATOM 0 H CYS A 27 2.059 -3.935 -4.531 1.00 0.00 H new ATOM 0 HA CYS A 27 0.335 -2.897 -2.348 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.208 -3.338 -3.050 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.918 -1.891 -2.104 1.00 0.00 H new ATOM 367 N ALA A 28 -0.188 -0.684 -3.398 1.00 0.00 N ATOM 368 CA ALA A 28 -0.416 0.702 -3.911 1.00 0.00 C ATOM 369 C ALA A 28 -0.371 1.725 -2.777 1.00 0.00 C ATOM 370 O ALA A 28 -0.675 1.410 -1.641 1.00 0.00 O ATOM 371 CB ALA A 28 -1.810 0.675 -4.536 1.00 0.00 C ATOM 0 H ALA A 28 -0.987 -1.110 -2.929 1.00 0.00 H new ATOM 0 HA ALA A 28 0.355 0.992 -4.625 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.049 1.661 -4.936 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.833 -0.059 -5.342 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.544 0.404 -3.777 1.00 0.00 H new ATOM 392 N SER A 30 -2.289 4.396 -2.635 1.00 0.00 N ATOM 393 CA SER A 30 -3.675 4.874 -2.315 1.00 0.00 C ATOM 394 C SER A 30 -4.062 4.531 -0.872 1.00 0.00 C ATOM 395 O SER A 30 -4.116 3.373 -0.498 1.00 0.00 O ATOM 396 CB SER A 30 -4.592 4.151 -3.303 1.00 0.00 C ATOM 397 OG SER A 30 -5.648 5.025 -3.701 1.00 0.00 O ATOM 0 HA SER A 30 -3.752 5.958 -2.403 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.023 3.830 -4.176 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.003 3.253 -2.843 1.00 0.00 H new ATOM 0 HG SER A 30 -5.268 5.844 -4.082 1.00 0.00 H new ATOM 403 N THR A 31 -4.318 5.526 -0.064 1.00 0.00 N ATOM 404 CA THR A 31 -4.688 5.268 1.359 1.00 0.00 C ATOM 405 C THR A 31 -6.149 5.690 1.619 1.00 0.00 C ATOM 406 O THR A 31 -7.003 5.546 0.757 1.00 0.00 O ATOM 407 CB THR A 31 -3.688 6.111 2.166 1.00 0.00 C ATOM 408 OG1 THR A 31 -3.869 5.867 3.550 1.00 0.00 O ATOM 409 CG2 THR A 31 -3.886 7.603 1.888 1.00 0.00 C ATOM 0 H THR A 31 -4.287 6.510 -0.330 1.00 0.00 H new ATOM 0 HA THR A 31 -4.637 4.214 1.634 1.00 0.00 H new ATOM 0 HB THR A 31 -2.679 5.829 1.866 1.00 0.00 H new ATOM 0 HG1 THR A 31 -3.926 6.721 4.028 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.167 8.180 2.470 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.734 7.799 0.827 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.898 7.894 2.169 1.00 0.00 H new ATOM 417 N ASN A 32 -6.434 6.207 2.792 1.00 0.00 N ATOM 418 CA ASN A 32 -7.834 6.632 3.129 1.00 0.00 C ATOM 419 C ASN A 32 -8.298 7.848 2.306 1.00 0.00 C ATOM 420 O ASN A 32 -9.430 8.271 2.425 1.00 0.00 O ATOM 421 CB ASN A 32 -7.789 6.991 4.620 1.00 0.00 C ATOM 422 CG ASN A 32 -9.192 6.891 5.228 1.00 0.00 C ATOM 423 OD1 ASN A 32 -9.464 6.011 6.020 1.00 0.00 O ATOM 424 ND2 ASN A 32 -10.101 7.763 4.905 1.00 0.00 N ATOM 0 H ASN A 32 -5.752 6.354 3.536 1.00 0.00 H new ATOM 0 HA ASN A 32 -8.543 5.837 2.900 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.109 6.319 5.143 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -7.400 8.001 4.747 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -11.033 7.704 5.316 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -9.882 8.506 4.241 1.00 0.00 H new ATOM 431 N TRP A 33 -7.461 8.429 1.480 1.00 0.00 N ATOM 432 CA TRP A 33 -7.913 9.627 0.693 1.00 0.00 C ATOM 433 C TRP A 33 -9.188 9.317 -0.111 1.00 0.00 C ATOM 434 O TRP A 33 -10.041 10.171 -0.270 1.00 0.00 O ATOM 435 CB TRP A 33 -6.721 10.039 -0.199 1.00 0.00 C ATOM 436 CG TRP A 33 -6.510 9.107 -1.356 1.00 0.00 C ATOM 437 CD1 TRP A 33 -6.322 7.772 -1.266 1.00 0.00 C ATOM 438 CD2 TRP A 33 -6.433 9.432 -2.772 1.00 0.00 C ATOM 439 NE1 TRP A 33 -6.148 7.259 -2.539 1.00 0.00 N ATOM 440 CE2 TRP A 33 -6.208 8.239 -3.499 1.00 0.00 C ATOM 441 CE3 TRP A 33 -6.543 10.635 -3.492 1.00 0.00 C ATOM 442 CZ2 TRP A 33 -6.096 8.241 -4.888 1.00 0.00 C ATOM 443 CZ3 TRP A 33 -6.430 10.643 -4.892 1.00 0.00 C ATOM 444 CH2 TRP A 33 -6.206 9.448 -5.591 1.00 0.00 C ATOM 0 H TRP A 33 -6.499 8.134 1.316 1.00 0.00 H new ATOM 0 HA TRP A 33 -8.189 10.455 1.345 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -6.888 11.048 -0.577 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -5.815 10.071 0.406 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -6.310 7.199 -0.350 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -5.994 6.271 -2.740 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -6.716 11.561 -2.964 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -5.925 7.317 -5.420 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -6.516 11.574 -5.433 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -6.119 9.458 -6.667 1.00 0.00 H new ATOM 455 N ILE A 34 -9.341 8.107 -0.592 1.00 0.00 N ATOM 456 CA ILE A 34 -10.581 7.752 -1.351 1.00 0.00 C ATOM 457 C ILE A 34 -11.164 6.417 -0.855 1.00 0.00 C ATOM 458 O ILE A 34 -12.367 6.224 -0.869 1.00 0.00 O ATOM 459 CB ILE A 34 -10.167 7.636 -2.824 1.00 0.00 C ATOM 460 CG1 ILE A 34 -9.136 6.515 -2.997 1.00 0.00 C ATOM 461 CG2 ILE A 34 -9.574 8.960 -3.312 1.00 0.00 C ATOM 462 CD1 ILE A 34 -8.790 6.358 -4.475 1.00 0.00 C ATOM 0 H ILE A 34 -8.663 7.352 -0.492 1.00 0.00 H new ATOM 0 HA ILE A 34 -11.353 8.509 -1.211 1.00 0.00 H new ATOM 0 HB ILE A 34 -11.052 7.402 -3.416 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -8.237 6.744 -2.425 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -9.533 5.579 -2.605 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -9.284 8.865 -4.358 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -10.318 9.751 -3.212 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -8.697 9.209 -2.714 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -8.057 5.560 -4.594 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -9.691 6.109 -5.035 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -8.374 7.292 -4.853 1.00 0.00 H new ATOM 474 N LEU A 35 -10.330 5.493 -0.432 1.00 0.00 N ATOM 475 CA LEU A 35 -10.847 4.173 0.048 1.00 0.00 C ATOM 476 C LEU A 35 -10.805 4.101 1.579 1.00 0.00 C ATOM 477 O LEU A 35 -9.740 4.112 2.166 1.00 0.00 O ATOM 478 CB LEU A 35 -9.894 3.132 -0.551 1.00 0.00 C ATOM 479 CG LEU A 35 -10.086 3.060 -2.068 1.00 0.00 C ATOM 480 CD1 LEU A 35 -8.720 3.042 -2.755 1.00 0.00 C ATOM 481 CD2 LEU A 35 -10.850 1.783 -2.426 1.00 0.00 C ATOM 0 H LEU A 35 -9.316 5.598 -0.399 1.00 0.00 H new ATOM 0 HA LEU A 35 -11.883 4.011 -0.251 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -8.862 3.395 -0.319 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -10.082 2.155 -0.105 1.00 0.00 H new ATOM 0 HG LEU A 35 -10.651 3.930 -2.403 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -8.857 2.991 -3.835 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -8.173 3.950 -2.501 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -8.155 2.172 -2.419 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -10.987 1.732 -3.506 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -10.284 0.914 -2.090 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -11.824 1.793 -1.937 1.00 0.00 H new ATOM 493 N PRO A 36 -11.963 4.014 2.187 1.00 0.00 N ATOM 494 CA PRO A 36 -12.040 3.921 3.670 1.00 0.00 C ATOM 495 C PRO A 36 -11.715 2.490 4.145 1.00 0.00 C ATOM 496 O PRO A 36 -12.435 1.911 4.937 1.00 0.00 O ATOM 497 CB PRO A 36 -13.492 4.283 3.972 1.00 0.00 C ATOM 498 CG PRO A 36 -14.258 3.949 2.726 1.00 0.00 C ATOM 499 CD PRO A 36 -13.295 3.997 1.565 1.00 0.00 C ATOM 0 HA PRO A 36 -11.327 4.571 4.178 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.867 3.719 4.826 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.589 5.340 4.220 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -14.708 2.960 2.808 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -15.072 4.658 2.577 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -13.417 3.132 0.913 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -13.457 4.883 0.952 1.00 0.00 H new ATOM 507 N GLY A 37 -10.635 1.918 3.670 1.00 0.00 N ATOM 508 CA GLY A 37 -10.269 0.533 4.092 1.00 0.00 C ATOM 509 C GLY A 37 -8.939 0.560 4.842 1.00 0.00 C ATOM 510 O GLY A 37 -8.899 0.431 6.049 1.00 0.00 O ATOM 0 H GLY A 37 -9.992 2.352 3.008 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -11.049 0.118 4.730 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.193 -0.116 3.219 1.00 0.00 H new ATOM 514 N CYS A 38 -7.847 0.729 4.142 1.00 0.00 N ATOM 515 CA CYS A 38 -6.519 0.763 4.829 1.00 0.00 C ATOM 516 C CYS A 38 -5.981 2.195 4.889 1.00 0.00 C ATOM 517 O CYS A 38 -5.972 2.907 3.906 1.00 0.00 O ATOM 518 CB CYS A 38 -5.594 -0.138 3.996 1.00 0.00 C ATOM 519 SG CYS A 38 -5.655 0.341 2.246 1.00 0.00 S ATOM 0 H CYS A 38 -7.816 0.845 3.129 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.589 0.414 5.859 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.571 -0.061 4.365 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.895 -1.180 4.105 1.00 0.00 H new ATOM 524 N SER A 39 -5.534 2.616 6.043 1.00 0.00 N ATOM 525 CA SER A 39 -4.983 4.000 6.184 1.00 0.00 C ATOM 526 C SER A 39 -3.598 3.932 6.844 1.00 0.00 C ATOM 527 O SER A 39 -3.276 2.965 7.509 1.00 0.00 O ATOM 528 CB SER A 39 -5.982 4.748 7.074 1.00 0.00 C ATOM 529 OG SER A 39 -6.314 3.947 8.207 1.00 0.00 O ATOM 0 H SER A 39 -5.526 2.060 6.898 1.00 0.00 H new ATOM 0 HA SER A 39 -4.859 4.504 5.225 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.554 5.696 7.400 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.883 4.983 6.507 1.00 0.00 H new ATOM 0 HG SER A 39 -6.951 4.430 8.774 1.00 0.00 H new ATOM 535 N THR A 40 -2.771 4.928 6.660 1.00 0.00 N ATOM 536 CA THR A 40 -1.408 4.883 7.270 1.00 0.00 C ATOM 537 C THR A 40 -1.163 6.114 8.148 1.00 0.00 C ATOM 538 O THR A 40 -0.725 7.141 7.673 1.00 0.00 O ATOM 539 CB THR A 40 -0.435 4.856 6.079 1.00 0.00 C ATOM 540 OG1 THR A 40 -1.008 4.104 5.012 1.00 0.00 O ATOM 541 CG2 THR A 40 0.884 4.209 6.505 1.00 0.00 C ATOM 0 H THR A 40 -2.978 5.766 6.117 1.00 0.00 H new ATOM 0 HA THR A 40 -1.281 4.016 7.918 1.00 0.00 H new ATOM 0 HB THR A 40 -0.247 5.877 5.746 1.00 0.00 H new ATOM 0 HG1 THR A 40 -0.388 4.089 4.253 1.00 0.00 H new ATOM 0 HG21 THR A 40 1.571 4.192 5.659 1.00 0.00 H new ATOM 0 HG22 THR A 40 1.325 4.784 7.319 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.697 3.189 6.842 1.00 0.00 H new