USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 243 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 19 SER OG : rot -161:sc= -0.181 USER MOD Set 1.2: A 32 TYR OH : rot 180:sc= 0.0454 USER MOD Single : A 5 TYR OH : rot 180:sc= -0.97 USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.879 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 164:sc= 0.115 (180deg=0.0588) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -2.79! C(o=-2.8!,f=-5.5!) USER MOD Single : A 25 ASN : amide:sc= -3.2! C(o=-3.2!,f=-3.9!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N VAL A 2 -11.214 2.654 8.118 1.00 0.00 N ATOM 14 CA VAL A 2 -10.294 1.529 8.252 1.00 0.00 C ATOM 15 C VAL A 2 -9.332 1.466 7.073 1.00 0.00 C ATOM 16 O VAL A 2 -9.524 2.143 6.063 1.00 0.00 O ATOM 17 CB VAL A 2 -11.038 0.179 8.362 1.00 0.00 C ATOM 18 CG1 VAL A 2 -10.340 -0.736 9.358 1.00 0.00 C ATOM 19 CG2 VAL A 2 -12.496 0.386 8.754 1.00 0.00 C ATOM 0 HA VAL A 2 -9.737 1.696 9.174 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.019 -0.297 7.382 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -10.878 -1.682 9.422 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -9.318 -0.922 9.027 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.323 -0.261 10.339 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -12.995 -0.581 8.824 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -12.545 0.890 9.719 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.992 0.997 8.000 1.00 0.00 H new ATOM 29 N CYS A 3 -8.297 0.647 7.211 1.00 0.00 N ATOM 30 CA CYS A 3 -7.299 0.489 6.160 1.00 0.00 C ATOM 31 C CYS A 3 -7.902 -0.191 4.935 1.00 0.00 C ATOM 32 O CYS A 3 -8.496 -1.265 5.038 1.00 0.00 O ATOM 33 CB CYS A 3 -6.110 -0.325 6.676 1.00 0.00 C ATOM 34 SG CYS A 3 -4.814 -0.627 5.431 1.00 0.00 S ATOM 0 H CYS A 3 -8.126 0.081 8.042 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.953 1.481 5.869 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.668 0.197 7.525 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.474 -1.284 7.045 1.00 0.00 H new ATOM 39 N VAL A 4 -7.744 0.440 3.776 1.00 0.00 N ATOM 40 CA VAL A 4 -8.272 -0.105 2.532 1.00 0.00 C ATOM 41 C VAL A 4 -7.145 -0.518 1.592 1.00 0.00 C ATOM 42 O VAL A 4 -6.058 0.059 1.618 1.00 0.00 O ATOM 43 CB VAL A 4 -9.179 0.910 1.812 1.00 0.00 C ATOM 44 CG1 VAL A 4 -9.874 0.259 0.627 1.00 0.00 C ATOM 45 CG2 VAL A 4 -10.196 1.497 2.779 1.00 0.00 C ATOM 0 H VAL A 4 -7.255 1.329 3.673 1.00 0.00 H new ATOM 0 HA VAL A 4 -8.862 -0.982 2.797 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.557 1.723 1.437 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -10.510 0.992 0.131 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -9.127 -0.108 -0.077 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -10.484 -0.574 0.976 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -10.828 2.212 2.252 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -10.814 0.697 3.186 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -9.675 2.003 3.592 1.00 0.00 H new ATOM 55 N TYR A 5 -7.412 -1.522 0.763 1.00 0.00 N ATOM 56 CA TYR A 5 -6.421 -2.015 -0.186 1.00 0.00 C ATOM 57 C TYR A 5 -6.051 -0.940 -1.202 1.00 0.00 C ATOM 58 O TYR A 5 -4.874 -0.647 -1.409 1.00 0.00 O ATOM 59 CB TYR A 5 -6.951 -3.251 -0.907 1.00 0.00 C ATOM 60 CG TYR A 5 -5.871 -4.232 -1.306 1.00 0.00 C ATOM 61 CD1 TYR A 5 -5.322 -5.108 -0.377 1.00 0.00 C ATOM 62 CD2 TYR A 5 -5.401 -4.282 -2.612 1.00 0.00 C ATOM 63 CE1 TYR A 5 -4.335 -6.005 -0.739 1.00 0.00 C ATOM 64 CE2 TYR A 5 -4.415 -5.177 -2.982 1.00 0.00 C ATOM 65 CZ TYR A 5 -3.885 -6.036 -2.042 1.00 0.00 C ATOM 66 OH TYR A 5 -2.904 -6.928 -2.407 1.00 0.00 O ATOM 0 H TYR A 5 -8.307 -2.010 0.729 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.524 -2.282 0.372 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.669 -3.757 -0.262 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -7.491 -2.936 -1.800 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.672 -5.087 0.644 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.813 -3.610 -3.351 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.918 -6.679 -0.005 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -4.061 -5.204 -4.002 1.00 0.00 H new ATOM 0 HH TYR A 5 -2.702 -6.821 -3.360 1.00 0.00 H new ATOM 76 N ARG A 6 -7.064 -0.356 -1.836 1.00 0.00 N ATOM 77 CA ARG A 6 -6.846 0.683 -2.833 1.00 0.00 C ATOM 78 C ARG A 6 -6.200 1.916 -2.210 1.00 0.00 C ATOM 79 O ARG A 6 -5.387 2.590 -2.845 1.00 0.00 O ATOM 80 CB ARG A 6 -8.170 1.066 -3.486 1.00 0.00 C ATOM 81 CG ARG A 6 -8.042 1.438 -4.955 1.00 0.00 C ATOM 82 CD ARG A 6 -9.322 1.140 -5.720 1.00 0.00 C ATOM 83 NE ARG A 6 -9.330 -0.214 -6.267 1.00 0.00 N ATOM 84 CZ ARG A 6 -10.414 -0.808 -6.761 1.00 0.00 C ATOM 85 NH1 ARG A 6 -11.578 -0.172 -6.779 1.00 0.00 N ATOM 86 NH2 ARG A 6 -10.333 -2.042 -7.240 1.00 0.00 N ATOM 0 H ARG A 6 -8.045 -0.586 -1.675 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.169 0.288 -3.591 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.866 0.233 -3.391 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.603 1.907 -2.944 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.803 2.498 -5.043 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.214 0.886 -5.400 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.178 1.269 -5.058 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.435 1.859 -6.531 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.453 -0.735 -6.271 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -11.646 0.778 -6.413 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -12.405 -0.633 -7.159 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.440 -2.535 -7.230 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.163 -2.498 -7.619 1.00 0.00 H new ATOM 100 N THR A 7 -6.558 2.201 -0.963 1.00 0.00 N ATOM 101 CA THR A 7 -6.007 3.348 -0.256 1.00 0.00 C ATOM 102 C THR A 7 -4.565 3.073 0.136 1.00 0.00 C ATOM 103 O THR A 7 -3.697 3.937 0.017 1.00 0.00 O ATOM 104 CB THR A 7 -6.838 3.660 0.988 1.00 0.00 C ATOM 105 OG1 THR A 7 -8.210 3.789 0.656 1.00 0.00 O ATOM 106 CG2 THR A 7 -6.414 4.933 1.688 1.00 0.00 C ATOM 0 H THR A 7 -7.227 1.653 -0.422 1.00 0.00 H new ATOM 0 HA THR A 7 -6.037 4.213 -0.919 1.00 0.00 H new ATOM 0 HB THR A 7 -6.672 2.821 1.663 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.725 3.987 1.466 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.045 5.095 2.562 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.374 4.846 2.002 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.518 5.776 1.005 1.00 0.00 H new ATOM 114 N CYS A 8 -4.320 1.851 0.590 1.00 0.00 N ATOM 115 CA CYS A 8 -2.981 1.441 0.991 1.00 0.00 C ATOM 116 C CYS A 8 -2.070 1.347 -0.227 1.00 0.00 C ATOM 117 O CYS A 8 -0.895 1.712 -0.171 1.00 0.00 O ATOM 118 CB CYS A 8 -3.030 0.094 1.715 1.00 0.00 C ATOM 119 SG CYS A 8 -1.402 -0.526 2.251 1.00 0.00 S ATOM 0 H CYS A 8 -5.031 1.126 0.690 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.580 2.191 1.673 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.676 0.187 2.588 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.488 -0.644 1.056 1.00 0.00 H new ATOM 124 N ASP A 9 -2.627 0.859 -1.332 1.00 0.00 N ATOM 125 CA ASP A 9 -1.875 0.720 -2.569 1.00 0.00 C ATOM 126 C ASP A 9 -1.481 2.086 -3.117 1.00 0.00 C ATOM 127 O ASP A 9 -0.315 2.329 -3.424 1.00 0.00 O ATOM 128 CB ASP A 9 -2.697 -0.042 -3.610 1.00 0.00 C ATOM 129 CG ASP A 9 -1.844 -0.965 -4.458 1.00 0.00 C ATOM 130 OD1 ASP A 9 -0.935 -0.463 -5.151 1.00 0.00 O ATOM 131 OD2 ASP A 9 -2.086 -2.190 -4.430 1.00 0.00 O ATOM 0 H ASP A 9 -3.598 0.554 -1.393 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.967 0.157 -2.353 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.467 -0.625 -3.105 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -3.210 0.670 -4.256 1.00 0.00 H new ATOM 136 N LYS A 10 -2.462 2.976 -3.235 1.00 0.00 N ATOM 137 CA LYS A 10 -2.213 4.319 -3.746 1.00 0.00 C ATOM 138 C LYS A 10 -1.221 5.062 -2.858 1.00 0.00 C ATOM 139 O LYS A 10 -0.289 5.700 -3.351 1.00 0.00 O ATOM 140 CB LYS A 10 -3.521 5.107 -3.850 1.00 0.00 C ATOM 141 CG LYS A 10 -4.180 5.381 -2.507 1.00 0.00 C ATOM 142 CD LYS A 10 -5.461 6.185 -2.669 1.00 0.00 C ATOM 143 CE LYS A 10 -6.492 5.438 -3.502 1.00 0.00 C ATOM 144 NZ LYS A 10 -6.875 6.198 -4.724 1.00 0.00 N ATOM 0 H LYS A 10 -3.433 2.792 -2.984 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.781 4.225 -4.742 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.324 6.056 -4.348 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.218 4.555 -4.480 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.402 4.437 -2.010 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.487 5.924 -1.864 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.878 6.407 -1.687 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.234 7.140 -3.142 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.091 4.466 -3.790 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.380 5.250 -2.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.579 5.655 -5.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.281 7.115 -4.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.033 6.355 -5.313 1.00 0.00 H new ATOM 158 N ASP A 11 -1.418 4.972 -1.545 1.00 0.00 N ATOM 159 CA ASP A 11 -0.532 5.633 -0.597 1.00 0.00 C ATOM 160 C ASP A 11 0.902 5.155 -0.784 1.00 0.00 C ATOM 161 O ASP A 11 1.825 5.959 -0.914 1.00 0.00 O ATOM 162 CB ASP A 11 -0.988 5.360 0.833 1.00 0.00 C ATOM 163 CG ASP A 11 -0.836 6.571 1.731 1.00 0.00 C ATOM 164 OD1 ASP A 11 0.293 6.825 2.201 1.00 0.00 O ATOM 165 OD2 ASP A 11 -1.847 7.268 1.964 1.00 0.00 O ATOM 0 H ASP A 11 -2.182 4.449 -1.117 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.571 6.706 -0.782 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.032 5.047 0.825 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.410 4.532 1.244 1.00 0.00 H new ATOM 170 N CYS A 12 1.078 3.839 -0.799 1.00 0.00 N ATOM 171 CA CYS A 12 2.398 3.247 -0.974 1.00 0.00 C ATOM 172 C CYS A 12 2.986 3.613 -2.334 1.00 0.00 C ATOM 173 O CYS A 12 4.161 3.965 -2.438 1.00 0.00 O ATOM 174 CB CYS A 12 2.319 1.726 -0.834 1.00 0.00 C ATOM 175 SG CYS A 12 3.933 0.917 -0.591 1.00 0.00 S ATOM 0 H CYS A 12 0.323 3.162 -0.692 1.00 0.00 H new ATOM 0 HA CYS A 12 3.052 3.645 -0.198 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.672 1.483 0.009 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.849 1.314 -1.727 1.00 0.00 H new ATOM 180 N LYS A 13 2.162 3.526 -3.374 1.00 0.00 N ATOM 181 CA LYS A 13 2.604 3.846 -4.726 1.00 0.00 C ATOM 182 C LYS A 13 3.085 5.291 -4.816 1.00 0.00 C ATOM 183 O LYS A 13 4.014 5.601 -5.562 1.00 0.00 O ATOM 184 CB LYS A 13 1.472 3.608 -5.729 1.00 0.00 C ATOM 185 CG LYS A 13 1.783 2.527 -6.751 1.00 0.00 C ATOM 186 CD LYS A 13 1.614 1.136 -6.161 1.00 0.00 C ATOM 187 CE LYS A 13 1.066 0.159 -7.188 1.00 0.00 C ATOM 188 NZ LYS A 13 2.088 -0.210 -8.205 1.00 0.00 N ATOM 0 H LYS A 13 1.186 3.237 -3.306 1.00 0.00 H new ATOM 0 HA LYS A 13 3.439 3.189 -4.971 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.568 3.333 -5.186 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.259 4.540 -6.252 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.125 2.640 -7.613 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.805 2.649 -7.111 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.575 0.777 -5.792 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.941 1.182 -5.305 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.716 -0.741 -6.682 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.203 0.601 -7.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.779 -1.062 -8.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.206 0.573 -8.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.995 -0.399 -7.733 1.00 0.00 H new ATOM 202 N ARG A 14 2.445 6.173 -4.055 1.00 0.00 N ATOM 203 CA ARG A 14 2.808 7.585 -4.057 1.00 0.00 C ATOM 204 C ARG A 14 3.826 7.906 -2.963 1.00 0.00 C ATOM 205 O ARG A 14 4.112 9.074 -2.698 1.00 0.00 O ATOM 206 CB ARG A 14 1.559 8.453 -3.882 1.00 0.00 C ATOM 207 CG ARG A 14 1.090 9.110 -5.170 1.00 0.00 C ATOM 208 CD ARG A 14 -0.421 9.273 -5.194 1.00 0.00 C ATOM 209 NE ARG A 14 -1.073 8.230 -5.981 1.00 0.00 N ATOM 210 CZ ARG A 14 -1.122 8.227 -7.312 1.00 0.00 C ATOM 211 NH1 ARG A 14 -0.558 9.207 -8.006 1.00 0.00 N ATOM 212 NH2 ARG A 14 -1.738 7.241 -7.949 1.00 0.00 N ATOM 0 H ARG A 14 1.674 5.935 -3.431 1.00 0.00 H new ATOM 0 HA ARG A 14 3.270 7.807 -5.019 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.752 7.838 -3.483 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.765 9.227 -3.143 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.564 10.086 -5.275 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.406 8.509 -6.022 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -0.804 9.250 -4.174 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.673 10.250 -5.607 1.00 0.00 H new ATOM 0 HE ARG A 14 -1.517 7.459 -5.482 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.084 9.968 -7.520 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.599 9.199 -9.025 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -2.174 6.486 -7.420 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -1.776 7.238 -8.968 1.00 0.00 H new ATOM 226 N ARG A 15 4.375 6.871 -2.332 1.00 0.00 N ATOM 227 CA ARG A 15 5.360 7.061 -1.276 1.00 0.00 C ATOM 228 C ARG A 15 6.733 6.568 -1.722 1.00 0.00 C ATOM 229 O ARG A 15 7.535 6.112 -0.907 1.00 0.00 O ATOM 230 CB ARG A 15 4.929 6.329 -0.004 1.00 0.00 C ATOM 231 CG ARG A 15 5.261 7.084 1.272 1.00 0.00 C ATOM 232 CD ARG A 15 4.194 6.881 2.337 1.00 0.00 C ATOM 233 NE ARG A 15 4.726 6.213 3.522 1.00 0.00 N ATOM 234 CZ ARG A 15 4.145 6.252 4.720 1.00 0.00 C ATOM 235 NH1 ARG A 15 3.014 6.922 4.896 1.00 0.00 N ATOM 236 NH2 ARG A 15 4.698 5.617 5.744 1.00 0.00 N ATOM 0 H ARG A 15 4.154 5.896 -2.534 1.00 0.00 H new ATOM 0 HA ARG A 15 5.426 8.128 -1.063 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.854 6.152 -0.043 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.412 5.352 0.025 1.00 0.00 H new ATOM 0 HG2 ARG A 15 6.225 6.748 1.654 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.358 8.147 1.052 1.00 0.00 H new ATOM 0 HD2 ARG A 15 3.777 7.847 2.622 1.00 0.00 H new ATOM 0 HD3 ARG A 15 3.377 6.290 1.924 1.00 0.00 H new ATOM 0 HE ARG A 15 5.594 5.685 3.426 1.00 0.00 H new ATOM 0 HH11 ARG A 15 2.584 7.411 4.111 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.574 6.948 5.816 1.00 0.00 H new ATOM 0 HH21 ARG A 15 5.567 5.099 5.614 1.00 0.00 H new ATOM 0 HH22 ARG A 15 4.254 5.646 6.662 1.00 0.00 H new ATOM 250 N GLY A 16 6.997 6.666 -3.021 1.00 0.00 N ATOM 251 CA GLY A 16 8.272 6.229 -3.555 1.00 0.00 C ATOM 252 C GLY A 16 8.527 4.752 -3.320 1.00 0.00 C ATOM 253 O GLY A 16 9.621 4.362 -2.913 1.00 0.00 O ATOM 0 H GLY A 16 6.349 7.041 -3.714 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.303 6.434 -4.625 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.072 6.810 -3.096 1.00 0.00 H new ATOM 257 N TYR A 17 7.515 3.929 -3.579 1.00 0.00 N ATOM 258 CA TYR A 17 7.640 2.487 -3.393 1.00 0.00 C ATOM 259 C TYR A 17 7.225 1.736 -4.654 1.00 0.00 C ATOM 260 O TYR A 17 6.702 2.328 -5.598 1.00 0.00 O ATOM 261 CB TYR A 17 6.791 2.026 -2.206 1.00 0.00 C ATOM 262 CG TYR A 17 7.353 2.441 -0.865 1.00 0.00 C ATOM 263 CD1 TYR A 17 8.655 2.114 -0.505 1.00 0.00 C ATOM 264 CD2 TYR A 17 6.584 3.159 0.040 1.00 0.00 C ATOM 265 CE1 TYR A 17 9.173 2.491 0.719 1.00 0.00 C ATOM 266 CE2 TYR A 17 7.094 3.541 1.266 1.00 0.00 C ATOM 267 CZ TYR A 17 8.389 3.205 1.601 1.00 0.00 C ATOM 268 OH TYR A 17 8.901 3.583 2.820 1.00 0.00 O ATOM 0 H TYR A 17 6.602 4.235 -3.917 1.00 0.00 H new ATOM 0 HA TYR A 17 8.687 2.264 -3.188 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.785 2.431 -2.310 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.702 0.940 -2.233 1.00 0.00 H new ATOM 0 HD1 TYR A 17 9.272 1.556 -1.194 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.569 3.424 -0.218 1.00 0.00 H new ATOM 0 HE1 TYR A 17 10.186 2.228 0.984 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.482 4.100 1.958 1.00 0.00 H new ATOM 0 HH TYR A 17 8.221 4.080 3.321 1.00 0.00 H new ATOM 278 N ARG A 18 7.464 0.428 -4.664 1.00 0.00 N ATOM 279 CA ARG A 18 7.119 -0.404 -5.810 1.00 0.00 C ATOM 280 C ARG A 18 5.663 -0.856 -5.742 1.00 0.00 C ATOM 281 O ARG A 18 4.935 -0.781 -6.732 1.00 0.00 O ATOM 282 CB ARG A 18 8.046 -1.619 -5.881 1.00 0.00 C ATOM 283 CG ARG A 18 8.773 -1.750 -7.211 1.00 0.00 C ATOM 284 CD ARG A 18 9.544 -0.486 -7.557 1.00 0.00 C ATOM 285 NE ARG A 18 9.167 0.044 -8.865 1.00 0.00 N ATOM 286 CZ ARG A 18 9.644 1.179 -9.371 1.00 0.00 C ATOM 287 NH1 ARG A 18 10.517 1.905 -8.684 1.00 0.00 N ATOM 288 NH2 ARG A 18 9.249 1.589 -10.569 1.00 0.00 N ATOM 0 H ARG A 18 7.895 -0.078 -3.891 1.00 0.00 H new ATOM 0 HA ARG A 18 7.247 0.194 -6.712 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.781 -1.553 -5.079 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.462 -2.522 -5.704 1.00 0.00 H new ATOM 0 HG2 ARG A 18 9.460 -2.595 -7.169 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.052 -1.964 -8.000 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.362 0.270 -6.793 1.00 0.00 H new ATOM 0 HD3 ARG A 18 10.613 -0.699 -7.546 1.00 0.00 H new ATOM 0 HE ARG A 18 8.499 -0.487 -9.424 1.00 0.00 H new ATOM 0 HH11 ARG A 18 10.826 1.594 -7.763 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.879 2.774 -9.077 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.580 1.035 -11.103 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.615 2.459 -10.957 1.00 0.00 H new ATOM 302 N SER A 19 5.244 -1.326 -4.571 1.00 0.00 N ATOM 303 CA SER A 19 3.873 -1.789 -4.385 1.00 0.00 C ATOM 304 C SER A 19 3.515 -1.861 -2.905 1.00 0.00 C ATOM 305 O SER A 19 4.385 -2.040 -2.053 1.00 0.00 O ATOM 306 CB SER A 19 3.684 -3.162 -5.034 1.00 0.00 C ATOM 307 OG SER A 19 4.741 -4.040 -4.690 1.00 0.00 O ATOM 0 H SER A 19 5.831 -1.396 -3.740 1.00 0.00 H new ATOM 0 HA SER A 19 3.208 -1.071 -4.865 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.734 -3.590 -4.716 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.637 -3.052 -6.117 1.00 0.00 H new ATOM 0 HG SER A 19 4.772 -4.781 -5.331 1.00 0.00 H new ATOM 313 N GLY A 20 2.227 -1.721 -2.607 1.00 0.00 N ATOM 314 CA GLY A 20 1.773 -1.774 -1.230 1.00 0.00 C ATOM 315 C GLY A 20 0.692 -2.814 -1.017 1.00 0.00 C ATOM 316 O GLY A 20 0.047 -3.254 -1.969 1.00 0.00 O ATOM 0 H GLY A 20 1.489 -1.572 -3.295 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.619 -1.995 -0.580 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.394 -0.795 -0.938 1.00 0.00 H new ATOM 320 N LYS A 21 0.493 -3.210 0.236 1.00 0.00 N ATOM 321 CA LYS A 21 -0.517 -4.207 0.571 1.00 0.00 C ATOM 322 C LYS A 21 -0.979 -4.050 2.015 1.00 0.00 C ATOM 323 O LYS A 21 -0.170 -4.078 2.943 1.00 0.00 O ATOM 324 CB LYS A 21 0.036 -5.615 0.350 1.00 0.00 C ATOM 325 CG LYS A 21 -1.035 -6.693 0.325 1.00 0.00 C ATOM 326 CD LYS A 21 -0.606 -7.889 -0.513 1.00 0.00 C ATOM 327 CE LYS A 21 -0.427 -9.135 0.340 1.00 0.00 C ATOM 328 NZ LYS A 21 -1.572 -10.076 0.196 1.00 0.00 N ATOM 0 H LYS A 21 1.018 -2.856 1.036 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.375 -4.054 -0.084 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.584 -5.637 -0.592 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.751 -5.843 1.140 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.248 -7.019 1.343 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.960 -6.279 -0.077 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.352 -8.080 -1.285 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.329 -7.660 -1.024 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.496 -9.640 0.055 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.323 -8.847 1.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.411 -10.912 0.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.450 -9.603 0.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -1.656 -10.371 -0.798 1.00 0.00 H new ATOM 342 N CYS A 22 -2.285 -3.885 2.200 1.00 0.00 N ATOM 343 CA CYS A 22 -2.854 -3.725 3.533 1.00 0.00 C ATOM 344 C CYS A 22 -3.198 -5.079 4.145 1.00 0.00 C ATOM 345 O CYS A 22 -4.027 -5.820 3.615 1.00 0.00 O ATOM 346 CB CYS A 22 -4.104 -2.843 3.476 1.00 0.00 C ATOM 347 SG CYS A 22 -4.937 -2.624 5.083 1.00 0.00 S ATOM 0 H CYS A 22 -2.969 -3.859 1.444 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.107 -3.242 4.163 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.827 -1.863 3.087 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.811 -3.278 2.769 1.00 0.00 H new ATOM 352 N ILE A 23 -2.557 -5.394 5.265 1.00 0.00 N ATOM 353 CA ILE A 23 -2.792 -6.654 5.955 1.00 0.00 C ATOM 354 C ILE A 23 -2.957 -6.428 7.454 1.00 0.00 C ATOM 355 O ILE A 23 -2.187 -5.689 8.068 1.00 0.00 O ATOM 356 CB ILE A 23 -1.638 -7.647 5.717 1.00 0.00 C ATOM 357 CG1 ILE A 23 -1.367 -7.797 4.219 1.00 0.00 C ATOM 358 CG2 ILE A 23 -1.959 -8.998 6.342 1.00 0.00 C ATOM 359 CD1 ILE A 23 -2.512 -8.428 3.457 1.00 0.00 C ATOM 0 H ILE A 23 -1.868 -4.791 5.715 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.711 -7.077 5.549 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.739 -7.255 6.193 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -1.158 -6.815 3.796 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.471 -8.402 4.079 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -1.133 -9.687 6.164 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -2.106 -8.877 7.415 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -2.868 -9.399 5.895 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -2.249 -8.503 2.402 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -2.708 -9.424 3.854 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -3.405 -7.812 3.566 1.00 0.00 H new ATOM 371 N ASN A 24 -3.969 -7.065 8.039 1.00 0.00 N ATOM 372 CA ASN A 24 -4.234 -6.927 9.469 1.00 0.00 C ATOM 373 C ASN A 24 -4.231 -5.460 9.883 1.00 0.00 C ATOM 374 O ASN A 24 -3.454 -5.043 10.741 1.00 0.00 O ATOM 375 CB ASN A 24 -3.192 -7.690 10.277 1.00 0.00 C ATOM 376 CG ASN A 24 -3.228 -9.182 10.011 1.00 0.00 C ATOM 377 OD1 ASN A 24 -2.476 -9.696 9.183 1.00 0.00 O ATOM 378 ND2 ASN A 24 -4.105 -9.888 10.716 1.00 0.00 N ATOM 0 H ASN A 24 -4.617 -7.680 7.547 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.221 -7.345 9.670 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -2.200 -7.306 10.039 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -3.357 -7.510 11.339 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -4.174 -10.897 10.581 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.709 -9.421 11.392 1.00 0.00 H new ATOM 385 N ASN A 25 -5.102 -4.688 9.251 1.00 0.00 N ATOM 386 CA ASN A 25 -5.218 -3.257 9.525 1.00 0.00 C ATOM 387 C ASN A 25 -3.846 -2.586 9.548 1.00 0.00 C ATOM 388 O ASN A 25 -3.640 -1.592 10.245 1.00 0.00 O ATOM 389 CB ASN A 25 -5.950 -3.020 10.852 1.00 0.00 C ATOM 390 CG ASN A 25 -5.132 -3.435 12.060 1.00 0.00 C ATOM 391 OD1 ASN A 25 -5.213 -4.575 12.517 1.00 0.00 O ATOM 392 ND2 ASN A 25 -4.338 -2.508 12.584 1.00 0.00 N ATOM 0 H ASN A 25 -5.746 -5.029 8.538 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.800 -2.809 8.720 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -6.204 -1.963 10.937 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -6.889 -3.574 10.847 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.764 -2.729 13.398 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.302 -1.575 12.173 1.00 0.00 H new ATOM 399 N ALA A 26 -2.912 -3.137 8.777 1.00 0.00 N ATOM 400 CA ALA A 26 -1.561 -2.594 8.704 1.00 0.00 C ATOM 401 C ALA A 26 -1.115 -2.433 7.254 1.00 0.00 C ATOM 402 O ALA A 26 -0.780 -3.411 6.585 1.00 0.00 O ATOM 403 CB ALA A 26 -0.591 -3.489 9.460 1.00 0.00 C ATOM 0 H ALA A 26 -3.067 -3.960 8.194 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.565 -1.608 9.169 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.414 -3.071 9.397 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.893 -3.552 10.505 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.598 -4.486 9.020 1.00 0.00 H new ATOM 409 N CYS A 27 -1.114 -1.193 6.774 1.00 0.00 N ATOM 410 CA CYS A 27 -0.710 -0.904 5.403 1.00 0.00 C ATOM 411 C CYS A 27 0.773 -1.196 5.197 1.00 0.00 C ATOM 412 O CYS A 27 1.634 -0.454 5.669 1.00 0.00 O ATOM 413 CB CYS A 27 -1.007 0.557 5.059 1.00 0.00 C ATOM 414 SG CYS A 27 -0.630 1.008 3.334 1.00 0.00 S ATOM 0 H CYS A 27 -1.388 -0.373 7.314 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.283 -1.551 4.739 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.061 0.758 5.254 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.432 1.200 5.725 1.00 0.00 H new ATOM 419 N LYS A 28 1.064 -2.283 4.488 1.00 0.00 N ATOM 420 CA LYS A 28 2.443 -2.673 4.217 1.00 0.00 C ATOM 421 C LYS A 28 2.939 -2.051 2.915 1.00 0.00 C ATOM 422 O LYS A 28 2.144 -1.598 2.091 1.00 0.00 O ATOM 423 CB LYS A 28 2.559 -4.197 4.146 1.00 0.00 C ATOM 424 CG LYS A 28 3.843 -4.739 4.754 1.00 0.00 C ATOM 425 CD LYS A 28 3.709 -4.938 6.257 1.00 0.00 C ATOM 426 CE LYS A 28 4.264 -6.284 6.695 1.00 0.00 C ATOM 427 NZ LYS A 28 5.195 -6.152 7.850 1.00 0.00 N ATOM 0 H LYS A 28 0.363 -2.909 4.091 1.00 0.00 H new ATOM 0 HA LYS A 28 3.066 -2.306 5.033 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.707 -4.642 4.660 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.501 -4.509 3.103 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.098 -5.688 4.282 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.663 -4.050 4.549 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.236 -4.139 6.779 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.659 -4.866 6.542 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.441 -6.945 6.966 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.786 -6.751 5.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.551 -7.092 8.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.994 -5.542 7.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.691 -5.730 8.656 1.00 0.00 H new ATOM 441 N CYS A 29 4.256 -2.030 2.737 1.00 0.00 N ATOM 442 CA CYS A 29 4.855 -1.459 1.536 1.00 0.00 C ATOM 443 C CYS A 29 5.937 -2.375 0.971 1.00 0.00 C ATOM 444 O CYS A 29 6.456 -3.244 1.672 1.00 0.00 O ATOM 445 CB CYS A 29 5.440 -0.086 1.846 1.00 0.00 C ATOM 446 SG CYS A 29 4.377 1.308 1.350 1.00 0.00 S ATOM 0 H CYS A 29 4.928 -2.401 3.408 1.00 0.00 H new ATOM 0 HA CYS A 29 4.073 -1.355 0.784 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.632 -0.019 2.917 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.402 0.009 1.343 1.00 0.00 H new ATOM 451 N TYR A 30 6.275 -2.174 -0.300 1.00 0.00 N ATOM 452 CA TYR A 30 7.296 -2.982 -0.956 1.00 0.00 C ATOM 453 C TYR A 30 8.139 -2.131 -1.906 1.00 0.00 C ATOM 454 O TYR A 30 7.647 -1.666 -2.935 1.00 0.00 O ATOM 455 CB TYR A 30 6.648 -4.134 -1.724 1.00 0.00 C ATOM 456 CG TYR A 30 5.713 -4.973 -0.884 1.00 0.00 C ATOM 457 CD1 TYR A 30 6.157 -5.586 0.281 1.00 0.00 C ATOM 458 CD2 TYR A 30 4.386 -5.152 -1.256 1.00 0.00 C ATOM 459 CE1 TYR A 30 5.305 -6.355 1.051 1.00 0.00 C ATOM 460 CE2 TYR A 30 3.529 -5.919 -0.490 1.00 0.00 C ATOM 461 CZ TYR A 30 3.993 -6.518 0.661 1.00 0.00 C ATOM 462 OH TYR A 30 3.142 -7.282 1.426 1.00 0.00 O ATOM 0 H TYR A 30 5.856 -1.459 -0.895 1.00 0.00 H new ATOM 0 HA TYR A 30 7.951 -3.390 -0.186 1.00 0.00 H new ATOM 0 HB2 TYR A 30 6.096 -3.729 -2.572 1.00 0.00 H new ATOM 0 HB3 TYR A 30 7.431 -4.774 -2.130 1.00 0.00 H new ATOM 0 HD1 TYR A 30 7.184 -5.460 0.590 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.019 -4.684 -2.158 1.00 0.00 H new ATOM 0 HE1 TYR A 30 5.665 -6.826 1.954 1.00 0.00 H new ATOM 0 HE2 TYR A 30 2.500 -6.048 -0.792 1.00 0.00 H new ATOM 0 HH TYR A 30 3.416 -7.235 2.366 1.00 0.00 H new ATOM 472 N PRO A 31 9.426 -1.912 -1.574 1.00 0.00 N ATOM 473 CA PRO A 31 10.333 -1.113 -2.401 1.00 0.00 C ATOM 474 C PRO A 31 10.909 -1.903 -3.567 1.00 0.00 C ATOM 475 O PRO A 31 10.987 -1.406 -4.690 1.00 0.00 O ATOM 476 CB PRO A 31 11.440 -0.740 -1.423 1.00 0.00 C ATOM 477 CG PRO A 31 11.501 -1.881 -0.466 1.00 0.00 C ATOM 478 CD PRO A 31 10.098 -2.425 -0.362 1.00 0.00 C ATOM 0 HA PRO A 31 9.829 -0.262 -2.858 1.00 0.00 H new ATOM 0 HB2 PRO A 31 12.392 -0.602 -1.936 1.00 0.00 H new ATOM 0 HB3 PRO A 31 11.216 0.195 -0.910 1.00 0.00 H new ATOM 0 HG2 PRO A 31 12.190 -2.648 -0.820 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.863 -1.552 0.508 1.00 0.00 H new ATOM 0 HD2 PRO A 31 10.093 -3.515 -0.334 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.602 -2.080 0.546 1.00 0.00 H new ATOM 486 N TYR A 32 11.317 -3.136 -3.272 1.00 0.00 N ATOM 487 CA TYR A 32 11.907 -4.048 -4.256 1.00 0.00 C ATOM 488 C TYR A 32 11.573 -3.658 -5.702 1.00 0.00 C ATOM 489 O TYR A 32 10.608 -4.214 -6.265 1.00 0.00 O ATOM 490 CB TYR A 32 11.449 -5.482 -3.962 1.00 0.00 C ATOM 491 CG TYR A 32 10.024 -5.784 -4.380 1.00 0.00 C ATOM 492 CD1 TYR A 32 8.997 -4.879 -4.137 1.00 0.00 C ATOM 493 CD2 TYR A 32 9.709 -6.974 -5.024 1.00 0.00 C ATOM 494 CE1 TYR A 32 7.699 -5.153 -4.522 1.00 0.00 C ATOM 495 CE2 TYR A 32 8.412 -7.254 -5.414 1.00 0.00 C ATOM 496 CZ TYR A 32 7.412 -6.340 -5.160 1.00 0.00 C ATOM 497 OH TYR A 32 6.120 -6.614 -5.546 1.00 0.00 O ATOM 498 OXT TYR A 32 12.289 -2.799 -6.258 1.00 0.00 O ATOM 0 H TYR A 32 11.248 -3.535 -2.336 1.00 0.00 H new ATOM 0 HA TYR A 32 12.991 -3.979 -4.162 1.00 0.00 H new ATOM 0 HB2 TYR A 32 12.118 -6.175 -4.471 1.00 0.00 H new ATOM 0 HB3 TYR A 32 11.548 -5.670 -2.893 1.00 0.00 H new ATOM 0 HD1 TYR A 32 9.218 -3.946 -3.639 1.00 0.00 H new ATOM 0 HD2 TYR A 32 10.490 -7.693 -5.223 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.913 -4.440 -4.324 1.00 0.00 H new ATOM 0 HE2 TYR A 32 8.184 -8.183 -5.915 1.00 0.00 H new ATOM 0 HH TYR A 32 6.088 -7.490 -5.983 1.00 0.00 H new