USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 223 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 THR OG1 : rot -22:sc= 1.07 USER MOD Single : A 7 LYS NZ :NH3+ 158:sc= -0.0607 (180deg=-0.378) USER MOD Single : A 15 LYS NZ :NH3+ -118:sc= 1.1 (180deg=-0.333) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 38:sc= 0.752 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0487) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 28 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000719) USER MOD Single : A 30 LYS NZ :NH3+ -161:sc= -0.139 (180deg=-0.523) USER MOD Single : A 32 ASN : amide:sc= -0.229 K(o=-0.23,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 24 N CYS A 3 -6.748 -2.403 -3.529 1.00 0.70 N ATOM 25 CA CYS A 3 -6.767 -2.961 -2.192 1.00 0.56 C ATOM 26 C CYS A 3 -8.158 -3.056 -1.609 1.00 0.61 C ATOM 27 O CYS A 3 -9.078 -2.341 -2.008 1.00 0.78 O ATOM 28 CB CYS A 3 -5.932 -2.095 -1.268 1.00 0.61 C ATOM 29 SG CYS A 3 -6.288 -0.319 -1.405 1.00 1.11 S ATOM 0 HA CYS A 3 -6.364 -3.970 -2.274 1.00 0.56 H new ATOM 0 HB2 CYS A 3 -6.100 -2.411 -0.239 1.00 0.61 H new ATOM 0 HB3 CYS A 3 -4.877 -2.262 -1.484 1.00 0.61 H new ATOM 34 N ARG A 4 -8.294 -3.971 -0.668 1.00 0.59 N ATOM 35 CA ARG A 4 -9.418 -4.010 0.226 1.00 0.69 C ATOM 36 C ARG A 4 -8.992 -3.419 1.561 1.00 0.61 C ATOM 37 O ARG A 4 -9.761 -2.742 2.246 1.00 0.77 O ATOM 38 CB ARG A 4 -9.888 -5.451 0.405 1.00 0.84 C ATOM 39 CG ARG A 4 -10.817 -5.946 -0.686 1.00 1.19 C ATOM 40 CD ARG A 4 -12.165 -5.246 -0.626 1.00 1.97 C ATOM 41 NE ARG A 4 -12.927 -5.602 0.566 1.00 2.75 N ATOM 42 CZ ARG A 4 -13.793 -4.788 1.170 1.00 3.73 C ATOM 43 NH1 ARG A 4 -13.994 -3.563 0.705 1.00 4.13 N ATOM 44 NH2 ARG A 4 -14.462 -5.204 2.237 1.00 4.64 N ATOM 0 H ARG A 4 -7.614 -4.714 -0.507 1.00 0.59 H new ATOM 0 HA ARG A 4 -10.246 -3.430 -0.183 1.00 0.69 H new ATOM 0 HB2 ARG A 4 -9.015 -6.103 0.446 1.00 0.84 H new ATOM 0 HB3 ARG A 4 -10.396 -5.538 1.365 1.00 0.84 H new ATOM 0 HG2 ARG A 4 -10.360 -5.775 -1.661 1.00 1.19 H new ATOM 0 HG3 ARG A 4 -10.959 -7.022 -0.585 1.00 1.19 H new ATOM 0 HD2 ARG A 4 -12.012 -4.167 -0.646 1.00 1.97 H new ATOM 0 HD3 ARG A 4 -12.744 -5.503 -1.513 1.00 1.97 H new ATOM 0 HE ARG A 4 -12.789 -6.532 0.962 1.00 2.75 H new ATOM 0 HH11 ARG A 4 -13.485 -3.240 -0.118 1.00 4.13 H new ATOM 0 HH12 ARG A 4 -14.657 -2.943 1.170 1.00 4.13 H new ATOM 0 HH21 ARG A 4 -14.314 -6.147 2.596 1.00 4.64 H new ATOM 0 HH22 ARG A 4 -15.124 -4.581 2.699 1.00 4.64 H new ATOM 58 N THR A 5 -7.739 -3.683 1.907 1.00 0.46 N ATOM 59 CA THR A 5 -7.124 -3.159 3.113 1.00 0.40 C ATOM 60 C THR A 5 -5.692 -2.686 2.811 1.00 0.34 C ATOM 61 O THR A 5 -5.207 -2.890 1.699 1.00 0.41 O ATOM 62 CB THR A 5 -7.105 -4.219 4.241 1.00 0.40 C ATOM 63 OG1 THR A 5 -6.462 -5.420 3.797 1.00 0.49 O ATOM 64 CG2 THR A 5 -8.509 -4.543 4.726 1.00 0.65 C ATOM 0 H THR A 5 -7.118 -4.272 1.352 1.00 0.46 H new ATOM 0 HA THR A 5 -7.720 -2.313 3.455 1.00 0.40 H new ATOM 0 HB THR A 5 -6.542 -3.795 5.073 1.00 0.40 H new ATOM 0 HG1 THR A 5 -6.487 -5.462 2.818 1.00 0.49 H new ATOM 0 HG21 THR A 5 -8.457 -5.291 5.518 1.00 0.65 H new ATOM 0 HG22 THR A 5 -8.979 -3.638 5.112 1.00 0.65 H new ATOM 0 HG23 THR A 5 -9.099 -4.933 3.897 1.00 0.65 H new ATOM 72 N PRO A 6 -5.004 -2.032 3.763 1.00 0.42 N ATOM 73 CA PRO A 6 -3.614 -1.600 3.586 1.00 0.54 C ATOM 74 C PRO A 6 -2.686 -2.765 3.278 1.00 0.54 C ATOM 75 O PRO A 6 -1.856 -2.686 2.363 1.00 0.67 O ATOM 76 CB PRO A 6 -3.254 -0.988 4.941 1.00 0.64 C ATOM 77 CG PRO A 6 -4.547 -0.633 5.558 1.00 0.74 C ATOM 78 CD PRO A 6 -5.508 -1.669 5.088 1.00 0.50 C ATOM 0 HA PRO A 6 -3.507 -0.911 2.748 1.00 0.54 H new ATOM 0 HB2 PRO A 6 -2.703 -1.696 5.560 1.00 0.64 H new ATOM 0 HB3 PRO A 6 -2.620 -0.110 4.821 1.00 0.64 H new ATOM 0 HG2 PRO A 6 -4.475 -0.629 6.646 1.00 0.74 H new ATOM 0 HG3 PRO A 6 -4.866 0.364 5.256 1.00 0.74 H new ATOM 0 HD2 PRO A 6 -5.530 -2.529 5.758 1.00 0.50 H new ATOM 0 HD3 PRO A 6 -6.525 -1.279 5.037 1.00 0.50 H new ATOM 86 N LYS A 7 -2.847 -3.855 4.032 1.00 0.50 N ATOM 87 CA LYS A 7 -2.008 -5.034 3.873 1.00 0.64 C ATOM 88 C LYS A 7 -2.097 -5.577 2.449 1.00 0.56 C ATOM 89 O LYS A 7 -1.166 -6.228 1.972 1.00 0.65 O ATOM 90 CB LYS A 7 -2.414 -6.127 4.875 1.00 0.84 C ATOM 91 CG LYS A 7 -1.515 -7.353 4.836 1.00 1.56 C ATOM 92 CD LYS A 7 -0.108 -7.039 5.322 1.00 1.95 C ATOM 93 CE LYS A 7 -0.012 -7.067 6.838 1.00 2.39 C ATOM 94 NZ LYS A 7 -0.209 -8.440 7.374 1.00 3.13 N ATOM 0 H LYS A 7 -3.556 -3.941 4.761 1.00 0.50 H new ATOM 0 HA LYS A 7 -0.977 -4.740 4.070 1.00 0.64 H new ATOM 0 HB2 LYS A 7 -2.400 -5.709 5.881 1.00 0.84 H new ATOM 0 HB3 LYS A 7 -3.440 -6.433 4.671 1.00 0.84 H new ATOM 0 HG2 LYS A 7 -1.946 -8.139 5.455 1.00 1.56 H new ATOM 0 HG3 LYS A 7 -1.470 -7.738 3.817 1.00 1.56 H new ATOM 0 HD2 LYS A 7 0.591 -7.761 4.901 1.00 1.95 H new ATOM 0 HD3 LYS A 7 0.191 -6.056 4.958 1.00 1.95 H new ATOM 0 HE2 LYS A 7 0.963 -6.691 7.148 1.00 2.39 H new ATOM 0 HE3 LYS A 7 -0.761 -6.399 7.263 1.00 2.39 H new ATOM 0 HZ1 LYS A 7 0.216 -8.507 8.321 1.00 3.13 H new ATOM 0 HZ2 LYS A 7 -1.227 -8.646 7.436 1.00 3.13 H new ATOM 0 HZ3 LYS A 7 0.246 -9.128 6.741 1.00 3.13 H new ATOM 108 N ASP A 8 -3.209 -5.283 1.771 1.00 0.46 N ATOM 109 CA ASP A 8 -3.405 -5.734 0.388 1.00 0.49 C ATOM 110 C ASP A 8 -2.224 -5.371 -0.486 1.00 0.46 C ATOM 111 O ASP A 8 -1.731 -6.196 -1.256 1.00 0.56 O ATOM 112 CB ASP A 8 -4.669 -5.124 -0.217 1.00 0.55 C ATOM 113 CG ASP A 8 -5.927 -5.911 0.073 1.00 0.71 C ATOM 114 OD1 ASP A 8 -6.291 -6.032 1.253 1.00 1.12 O ATOM 115 OD2 ASP A 8 -6.530 -6.454 -0.870 1.00 1.29 O ATOM 0 H ASP A 8 -3.983 -4.739 2.152 1.00 0.46 H new ATOM 0 HA ASP A 8 -3.505 -6.819 0.424 1.00 0.49 H new ATOM 0 HB2 ASP A 8 -4.790 -4.110 0.165 1.00 0.55 H new ATOM 0 HB3 ASP A 8 -4.542 -5.045 -1.297 1.00 0.55 H new ATOM 120 N CYS A 9 -1.759 -4.138 -0.355 1.00 0.45 N ATOM 121 CA CYS A 9 -0.718 -3.626 -1.221 1.00 0.47 C ATOM 122 C CYS A 9 0.608 -3.499 -0.501 1.00 0.40 C ATOM 123 O CYS A 9 1.512 -2.816 -0.984 1.00 0.41 O ATOM 124 CB CYS A 9 -1.122 -2.276 -1.781 1.00 0.59 C ATOM 125 SG CYS A 9 -2.736 -2.287 -2.623 1.00 1.03 S ATOM 0 H CYS A 9 -2.090 -3.475 0.346 1.00 0.45 H new ATOM 0 HA CYS A 9 -0.591 -4.342 -2.033 1.00 0.47 H new ATOM 0 HB2 CYS A 9 -1.151 -1.549 -0.969 1.00 0.59 H new ATOM 0 HB3 CYS A 9 -0.358 -1.940 -2.483 1.00 0.59 H new ATOM 130 N ALA A 10 0.743 -4.152 0.633 1.00 0.43 N ATOM 131 CA ALA A 10 2.011 -4.138 1.347 1.00 0.46 C ATOM 132 C ALA A 10 3.038 -4.955 0.581 1.00 0.40 C ATOM 133 O ALA A 10 4.223 -4.617 0.543 1.00 0.43 O ATOM 134 CB ALA A 10 1.845 -4.660 2.764 1.00 0.59 C ATOM 0 H ALA A 10 0.003 -4.694 1.080 1.00 0.43 H new ATOM 0 HA ALA A 10 2.363 -3.109 1.419 1.00 0.46 H new ATOM 0 HB1 ALA A 10 2.808 -4.639 3.275 1.00 0.59 H new ATOM 0 HB2 ALA A 10 1.135 -4.032 3.302 1.00 0.59 H new ATOM 0 HB3 ALA A 10 1.473 -5.684 2.733 1.00 0.59 H new ATOM 140 N ASP A 11 2.569 -6.021 -0.047 1.00 0.42 N ATOM 141 CA ASP A 11 3.419 -6.836 -0.899 1.00 0.47 C ATOM 142 C ASP A 11 3.649 -6.120 -2.231 1.00 0.41 C ATOM 143 O ASP A 11 4.788 -5.958 -2.651 1.00 0.42 O ATOM 144 CB ASP A 11 2.804 -8.220 -1.125 1.00 0.64 C ATOM 145 CG ASP A 11 3.730 -9.152 -1.879 1.00 0.79 C ATOM 146 OD1 ASP A 11 3.721 -9.127 -3.126 1.00 0.89 O ATOM 147 OD2 ASP A 11 4.485 -9.902 -1.226 1.00 0.96 O ATOM 0 H ASP A 11 1.603 -6.342 0.017 1.00 0.42 H new ATOM 0 HA ASP A 11 4.379 -6.979 -0.403 1.00 0.47 H new ATOM 0 HB2 ASP A 11 2.553 -8.664 -0.162 1.00 0.64 H new ATOM 0 HB3 ASP A 11 1.872 -8.113 -1.679 1.00 0.64 H new ATOM 152 N PRO A 12 2.564 -5.717 -2.937 1.00 0.43 N ATOM 153 CA PRO A 12 2.645 -4.803 -4.080 1.00 0.49 C ATOM 154 C PRO A 12 3.646 -3.664 -3.908 1.00 0.41 C ATOM 155 O PRO A 12 4.510 -3.491 -4.756 1.00 0.47 O ATOM 156 CB PRO A 12 1.224 -4.266 -4.182 1.00 0.62 C ATOM 157 CG PRO A 12 0.362 -5.389 -3.724 1.00 0.65 C ATOM 158 CD PRO A 12 1.182 -6.206 -2.756 1.00 0.53 C ATOM 0 HA PRO A 12 3.004 -5.317 -4.972 1.00 0.49 H new ATOM 0 HB2 PRO A 12 1.089 -3.383 -3.558 1.00 0.62 H new ATOM 0 HB3 PRO A 12 0.984 -3.974 -5.204 1.00 0.62 H new ATOM 0 HG2 PRO A 12 -0.540 -5.012 -3.243 1.00 0.65 H new ATOM 0 HG3 PRO A 12 0.041 -5.999 -4.569 1.00 0.65 H new ATOM 0 HD2 PRO A 12 0.842 -6.064 -1.730 1.00 0.53 H new ATOM 0 HD3 PRO A 12 1.106 -7.272 -2.973 1.00 0.53 H new ATOM 166 N CYS A 13 3.549 -2.887 -2.831 1.00 0.36 N ATOM 167 CA CYS A 13 4.510 -1.796 -2.620 1.00 0.37 C ATOM 168 C CYS A 13 5.905 -2.356 -2.427 1.00 0.31 C ATOM 169 O CYS A 13 6.890 -1.755 -2.843 1.00 0.39 O ATOM 170 CB CYS A 13 4.148 -0.938 -1.413 1.00 0.44 C ATOM 171 SG CYS A 13 5.183 0.552 -1.259 1.00 1.49 S ATOM 0 H CYS A 13 2.837 -2.984 -2.107 1.00 0.36 H new ATOM 0 HA CYS A 13 4.477 -1.166 -3.509 1.00 0.37 H new ATOM 0 HB2 CYS A 13 3.102 -0.640 -1.487 1.00 0.44 H new ATOM 0 HB3 CYS A 13 4.246 -1.536 -0.507 1.00 0.44 H new ATOM 176 N ARG A 14 5.986 -3.497 -1.775 1.00 0.25 N ATOM 177 CA ARG A 14 7.255 -4.198 -1.609 1.00 0.29 C ATOM 178 C ARG A 14 7.810 -4.658 -2.960 1.00 0.35 C ATOM 179 O ARG A 14 9.020 -4.793 -3.136 1.00 0.44 O ATOM 180 CB ARG A 14 7.086 -5.379 -0.644 1.00 0.36 C ATOM 181 CG ARG A 14 8.339 -6.218 -0.450 1.00 0.53 C ATOM 182 CD ARG A 14 8.166 -7.216 0.681 1.00 0.98 C ATOM 183 NE ARG A 14 7.019 -8.109 0.482 1.00 1.37 N ATOM 184 CZ ARG A 14 6.369 -8.709 1.478 1.00 2.12 C ATOM 185 NH1 ARG A 14 6.755 -8.514 2.736 1.00 2.66 N ATOM 186 NH2 ARG A 14 5.340 -9.509 1.219 1.00 2.88 N ATOM 0 H ARG A 14 5.187 -3.966 -1.347 1.00 0.25 H new ATOM 0 HA ARG A 14 7.979 -3.506 -1.178 1.00 0.29 H new ATOM 0 HB2 ARG A 14 6.766 -4.997 0.325 1.00 0.36 H new ATOM 0 HB3 ARG A 14 6.287 -6.022 -1.013 1.00 0.36 H new ATOM 0 HG2 ARG A 14 8.570 -6.749 -1.374 1.00 0.53 H new ATOM 0 HG3 ARG A 14 9.186 -5.566 -0.236 1.00 0.53 H new ATOM 0 HD2 ARG A 14 9.073 -7.813 0.774 1.00 0.98 H new ATOM 0 HD3 ARG A 14 8.042 -6.676 1.620 1.00 0.98 H new ATOM 0 HE ARG A 14 6.702 -8.280 -0.472 1.00 1.37 H new ATOM 0 HH11 ARG A 14 7.548 -7.905 2.938 1.00 2.66 H new ATOM 0 HH12 ARG A 14 6.258 -8.973 3.499 1.00 2.66 H new ATOM 0 HH21 ARG A 14 5.046 -9.665 0.255 1.00 2.88 H new ATOM 0 HH22 ARG A 14 4.845 -9.967 1.984 1.00 2.88 H new ATOM 200 N LYS A 15 6.923 -4.884 -3.913 1.00 0.38 N ATOM 201 CA LYS A 15 7.327 -5.193 -5.280 1.00 0.49 C ATOM 202 C LYS A 15 7.673 -3.903 -6.022 1.00 0.55 C ATOM 203 O LYS A 15 8.635 -3.839 -6.785 1.00 0.65 O ATOM 204 CB LYS A 15 6.188 -5.924 -5.989 1.00 0.59 C ATOM 205 CG LYS A 15 6.418 -6.169 -7.473 1.00 1.29 C ATOM 206 CD LYS A 15 5.170 -6.740 -8.131 1.00 1.63 C ATOM 207 CE LYS A 15 3.982 -5.802 -7.966 1.00 2.43 C ATOM 208 NZ LYS A 15 4.173 -4.524 -8.694 1.00 3.13 N ATOM 0 H LYS A 15 5.914 -4.860 -3.768 1.00 0.38 H new ATOM 0 HA LYS A 15 8.209 -5.833 -5.266 1.00 0.49 H new ATOM 0 HB2 LYS A 15 6.028 -6.883 -5.497 1.00 0.59 H new ATOM 0 HB3 LYS A 15 5.272 -5.346 -5.867 1.00 0.59 H new ATOM 0 HG2 LYS A 15 6.696 -5.235 -7.961 1.00 1.29 H new ATOM 0 HG3 LYS A 15 7.252 -6.858 -7.607 1.00 1.29 H new ATOM 0 HD2 LYS A 15 5.359 -6.908 -9.191 1.00 1.63 H new ATOM 0 HD3 LYS A 15 4.935 -7.709 -7.691 1.00 1.63 H new ATOM 0 HE2 LYS A 15 3.080 -6.294 -8.329 1.00 2.43 H new ATOM 0 HE3 LYS A 15 3.828 -5.596 -6.907 1.00 2.43 H new ATOM 0 HZ1 LYS A 15 4.176 -3.735 -8.016 1.00 3.13 H new ATOM 0 HZ2 LYS A 15 5.080 -4.546 -9.203 1.00 3.13 H new ATOM 0 HZ3 LYS A 15 3.397 -4.393 -9.374 1.00 3.13 H new ATOM 222 N GLU A 16 6.873 -2.883 -5.753 1.00 0.55 N ATOM 223 CA GLU A 16 6.972 -1.591 -6.395 1.00 0.69 C ATOM 224 C GLU A 16 8.223 -0.848 -5.971 1.00 0.69 C ATOM 225 O GLU A 16 9.119 -0.587 -6.773 1.00 0.82 O ATOM 226 CB GLU A 16 5.759 -0.776 -5.974 1.00 0.78 C ATOM 227 CG GLU A 16 4.929 -0.235 -7.120 1.00 1.06 C ATOM 228 CD GLU A 16 4.438 -1.313 -8.058 1.00 1.90 C ATOM 229 OE1 GLU A 16 3.656 -2.182 -7.613 1.00 2.59 O ATOM 230 OE2 GLU A 16 4.831 -1.309 -9.240 1.00 2.52 O ATOM 0 H GLU A 16 6.121 -2.937 -5.066 1.00 0.55 H new ATOM 0 HA GLU A 16 7.016 -1.734 -7.475 1.00 0.69 H new ATOM 0 HB2 GLU A 16 5.122 -1.397 -5.344 1.00 0.78 H new ATOM 0 HB3 GLU A 16 6.095 0.060 -5.361 1.00 0.78 H new ATOM 0 HG2 GLU A 16 4.072 0.305 -6.717 1.00 1.06 H new ATOM 0 HG3 GLU A 16 5.523 0.485 -7.683 1.00 1.06 H new ATOM 237 N THR A 17 8.269 -0.517 -4.697 1.00 0.61 N ATOM 238 CA THR A 17 9.305 0.348 -4.165 1.00 0.70 C ATOM 239 C THR A 17 10.014 -0.330 -2.996 1.00 0.60 C ATOM 240 O THR A 17 10.790 0.280 -2.256 1.00 0.74 O ATOM 241 CB THR A 17 8.693 1.692 -3.718 1.00 0.83 C ATOM 242 OG1 THR A 17 7.680 2.090 -4.656 1.00 1.42 O ATOM 243 CG2 THR A 17 9.752 2.780 -3.633 1.00 1.43 C ATOM 0 H THR A 17 7.594 -0.837 -4.003 1.00 0.61 H new ATOM 0 HA THR A 17 10.039 0.540 -4.948 1.00 0.70 H new ATOM 0 HB THR A 17 8.259 1.556 -2.727 1.00 0.83 H new ATOM 0 HG1 THR A 17 7.289 2.943 -4.373 1.00 1.42 H new ATOM 0 HG21 THR A 17 9.289 3.714 -3.316 1.00 1.43 H new ATOM 0 HG22 THR A 17 10.515 2.489 -2.911 1.00 1.43 H new ATOM 0 HG23 THR A 17 10.212 2.917 -4.612 1.00 1.43 H new ATOM 251 N GLY A 18 9.723 -1.604 -2.836 1.00 0.47 N ATOM 252 CA GLY A 18 10.361 -2.401 -1.810 1.00 0.48 C ATOM 253 C GLY A 18 9.958 -2.000 -0.410 1.00 0.49 C ATOM 254 O GLY A 18 10.666 -2.285 0.549 1.00 0.69 O ATOM 0 H GLY A 18 9.046 -2.111 -3.406 1.00 0.47 H new ATOM 0 HA2 GLY A 18 10.112 -3.451 -1.967 1.00 0.48 H new ATOM 0 HA3 GLY A 18 11.443 -2.312 -1.910 1.00 0.48 H new ATOM 258 N CYS A 19 8.828 -1.321 -0.301 1.00 0.44 N ATOM 259 CA CYS A 19 8.314 -0.902 0.981 1.00 0.51 C ATOM 260 C CYS A 19 7.080 -1.720 1.339 1.00 0.38 C ATOM 261 O CYS A 19 6.021 -1.530 0.757 1.00 0.33 O ATOM 262 CB CYS A 19 7.957 0.573 0.922 1.00 0.69 C ATOM 263 SG CYS A 19 9.257 1.625 0.229 1.00 1.17 S ATOM 0 H CYS A 19 8.249 -1.049 -1.096 1.00 0.44 H new ATOM 0 HA CYS A 19 9.075 -1.061 1.745 1.00 0.51 H new ATOM 0 HB2 CYS A 19 7.052 0.693 0.326 1.00 0.69 H new ATOM 0 HB3 CYS A 19 7.723 0.919 1.929 1.00 0.69 H new ATOM 0 HG CYS A 19 9.842 1.003 -0.751 1.00 1.17 H new ATOM 269 N PRO A 20 7.192 -2.651 2.289 1.00 0.39 N ATOM 270 CA PRO A 20 6.061 -3.478 2.703 1.00 0.35 C ATOM 271 C PRO A 20 5.102 -2.717 3.617 1.00 0.29 C ATOM 272 O PRO A 20 4.708 -3.208 4.674 1.00 0.37 O ATOM 273 CB PRO A 20 6.733 -4.623 3.462 1.00 0.48 C ATOM 274 CG PRO A 20 7.966 -4.009 4.035 1.00 0.55 C ATOM 275 CD PRO A 20 8.421 -2.976 3.038 1.00 0.53 C ATOM 0 HA PRO A 20 5.452 -3.806 1.860 1.00 0.35 H new ATOM 0 HB2 PRO A 20 6.084 -5.017 4.244 1.00 0.48 H new ATOM 0 HB3 PRO A 20 6.973 -5.454 2.798 1.00 0.48 H new ATOM 0 HG2 PRO A 20 7.760 -3.552 5.003 1.00 0.55 H new ATOM 0 HG3 PRO A 20 8.738 -4.762 4.196 1.00 0.55 H new ATOM 0 HD2 PRO A 20 8.834 -2.096 3.532 1.00 0.53 H new ATOM 0 HD3 PRO A 20 9.199 -3.367 2.382 1.00 0.53 H new ATOM 283 N TYR A 21 4.732 -1.513 3.201 1.00 0.26 N ATOM 284 CA TYR A 21 3.915 -0.639 4.009 1.00 0.27 C ATOM 285 C TYR A 21 2.782 -0.060 3.190 1.00 0.37 C ATOM 286 O TYR A 21 2.577 -0.431 2.036 1.00 0.60 O ATOM 287 CB TYR A 21 4.771 0.490 4.555 1.00 0.44 C ATOM 288 CG TYR A 21 5.818 0.068 5.555 1.00 0.49 C ATOM 289 CD1 TYR A 21 5.490 -0.720 6.645 1.00 0.96 C ATOM 290 CD2 TYR A 21 7.139 0.480 5.420 1.00 0.60 C ATOM 291 CE1 TYR A 21 6.445 -1.092 7.569 1.00 1.32 C ATOM 292 CE2 TYR A 21 8.101 0.106 6.339 1.00 0.78 C ATOM 293 CZ TYR A 21 7.747 -0.675 7.410 1.00 1.14 C ATOM 294 OH TYR A 21 8.698 -1.035 8.338 1.00 1.51 O ATOM 0 H TYR A 21 4.993 -1.122 2.296 1.00 0.26 H new ATOM 0 HA TYR A 21 3.493 -1.217 4.831 1.00 0.27 H new ATOM 0 HB2 TYR A 21 5.266 0.987 3.721 1.00 0.44 H new ATOM 0 HB3 TYR A 21 4.119 1.227 5.023 1.00 0.44 H new ATOM 0 HD1 TYR A 21 4.470 -1.049 6.774 1.00 0.96 H new ATOM 0 HD2 TYR A 21 7.418 1.103 4.583 1.00 0.60 H new ATOM 0 HE1 TYR A 21 6.172 -1.708 8.413 1.00 1.32 H new ATOM 0 HE2 TYR A 21 9.125 0.426 6.215 1.00 0.78 H new ATOM 0 HH TYR A 21 9.566 -0.661 8.079 1.00 1.51 H new ATOM 304 N GLY A 22 2.055 0.857 3.797 1.00 0.39 N ATOM 305 CA GLY A 22 1.039 1.581 3.083 1.00 0.50 C ATOM 306 C GLY A 22 -0.308 1.547 3.759 1.00 0.45 C ATOM 307 O GLY A 22 -0.528 0.794 4.709 1.00 0.57 O ATOM 0 H GLY A 22 2.153 1.113 4.779 1.00 0.39 H new ATOM 0 HA2 GLY A 22 1.354 2.618 2.970 1.00 0.50 H new ATOM 0 HA3 GLY A 22 0.944 1.165 2.080 1.00 0.50 H new ATOM 311 N LYS A 23 -1.203 2.379 3.269 1.00 0.42 N ATOM 312 CA LYS A 23 -2.570 2.437 3.743 1.00 0.42 C ATOM 313 C LYS A 23 -3.474 2.427 2.521 1.00 0.40 C ATOM 314 O LYS A 23 -3.066 2.858 1.451 1.00 0.54 O ATOM 315 CB LYS A 23 -2.798 3.720 4.546 1.00 0.52 C ATOM 316 CG LYS A 23 -3.897 3.625 5.594 1.00 0.71 C ATOM 317 CD LYS A 23 -3.573 2.593 6.666 1.00 1.57 C ATOM 318 CE LYS A 23 -2.215 2.840 7.314 1.00 2.04 C ATOM 319 NZ LYS A 23 -2.101 4.201 7.901 1.00 2.59 N ATOM 0 H LYS A 23 -0.999 3.042 2.521 1.00 0.42 H new ATOM 0 HA LYS A 23 -2.785 1.589 4.393 1.00 0.42 H new ATOM 0 HB2 LYS A 23 -1.866 3.994 5.040 1.00 0.52 H new ATOM 0 HB3 LYS A 23 -3.042 4.527 3.855 1.00 0.52 H new ATOM 0 HG2 LYS A 23 -4.039 4.600 6.060 1.00 0.71 H new ATOM 0 HG3 LYS A 23 -4.838 3.363 5.110 1.00 0.71 H new ATOM 0 HD2 LYS A 23 -4.348 2.613 7.432 1.00 1.57 H new ATOM 0 HD3 LYS A 23 -3.587 1.597 6.224 1.00 1.57 H new ATOM 0 HE2 LYS A 23 -2.048 2.097 8.094 1.00 2.04 H new ATOM 0 HE3 LYS A 23 -1.431 2.703 6.569 1.00 2.04 H new ATOM 0 HZ1 LYS A 23 -1.201 4.283 8.416 1.00 2.59 H new ATOM 0 HZ2 LYS A 23 -2.131 4.910 7.141 1.00 2.59 H new ATOM 0 HZ3 LYS A 23 -2.891 4.363 8.557 1.00 2.59 H new ATOM 333 N CYS A 24 -4.679 1.946 2.659 1.00 0.38 N ATOM 334 CA CYS A 24 -5.551 1.822 1.509 1.00 0.35 C ATOM 335 C CYS A 24 -6.579 2.946 1.495 1.00 0.36 C ATOM 336 O CYS A 24 -7.115 3.317 2.537 1.00 0.53 O ATOM 337 CB CYS A 24 -6.236 0.448 1.541 1.00 0.51 C ATOM 338 SG CYS A 24 -7.432 0.127 0.202 1.00 0.57 S ATOM 0 H CYS A 24 -5.082 1.635 3.543 1.00 0.38 H new ATOM 0 HA CYS A 24 -4.962 1.903 0.595 1.00 0.35 H new ATOM 0 HB2 CYS A 24 -5.465 -0.322 1.507 1.00 0.51 H new ATOM 0 HB3 CYS A 24 -6.751 0.342 2.496 1.00 0.51 H new ATOM 343 N MET A 25 -6.834 3.497 0.317 1.00 0.36 N ATOM 344 CA MET A 25 -7.841 4.529 0.168 1.00 0.50 C ATOM 345 C MET A 25 -9.115 3.840 -0.262 1.00 0.69 C ATOM 346 O MET A 25 -9.098 2.632 -0.483 1.00 0.93 O ATOM 347 CB MET A 25 -7.385 5.590 -0.835 1.00 0.68 C ATOM 348 CG MET A 25 -8.215 6.859 -0.856 1.00 1.00 C ATOM 349 SD MET A 25 -7.530 8.110 -1.958 1.00 2.05 S ATOM 350 CE MET A 25 -8.733 9.420 -1.752 1.00 2.34 C ATOM 0 H MET A 25 -6.356 3.244 -0.548 1.00 0.36 H new ATOM 0 HA MET A 25 -8.008 5.060 1.105 1.00 0.50 H new ATOM 0 HB2 MET A 25 -6.351 5.855 -0.614 1.00 0.68 H new ATOM 0 HB3 MET A 25 -7.395 5.152 -1.833 1.00 0.68 H new ATOM 0 HG2 MET A 25 -9.231 6.620 -1.169 1.00 1.00 H new ATOM 0 HG3 MET A 25 -8.280 7.264 0.154 1.00 1.00 H new ATOM 0 HE1 MET A 25 -8.452 10.272 -2.371 1.00 2.34 H new ATOM 0 HE2 MET A 25 -9.717 9.061 -2.053 1.00 2.34 H new ATOM 0 HE3 MET A 25 -8.763 9.725 -0.706 1.00 2.34 H new ATOM 360 N ASN A 26 -10.199 4.588 -0.358 1.00 0.73 N ATOM 361 CA ASN A 26 -11.514 4.031 -0.679 1.00 0.98 C ATOM 362 C ASN A 26 -11.467 2.907 -1.710 1.00 0.94 C ATOM 363 O ASN A 26 -12.166 1.905 -1.553 1.00 1.33 O ATOM 364 CB ASN A 26 -12.476 5.130 -1.129 1.00 1.24 C ATOM 365 CG ASN A 26 -13.807 4.583 -1.617 1.00 1.98 C ATOM 366 OD1 ASN A 26 -14.008 4.383 -2.817 1.00 2.63 O ATOM 367 ND2 ASN A 26 -14.722 4.321 -0.694 1.00 2.59 N ATOM 0 H ASN A 26 -10.200 5.598 -0.217 1.00 0.73 H new ATOM 0 HA ASN A 26 -11.883 3.584 0.244 1.00 0.98 H new ATOM 0 HB2 ASN A 26 -12.652 5.815 -0.299 1.00 1.24 H new ATOM 0 HB3 ASN A 26 -12.011 5.709 -1.927 1.00 1.24 H new ATOM 0 HD21 ASN A 26 -15.628 3.941 -0.968 1.00 2.59 H new ATOM 0 HD22 ASN A 26 -14.520 4.499 0.290 1.00 2.59 H new ATOM 374 N ARG A 27 -10.647 3.042 -2.741 1.00 0.67 N ATOM 375 CA ARG A 27 -10.529 1.975 -3.722 1.00 0.69 C ATOM 376 C ARG A 27 -9.070 1.718 -4.123 1.00 0.73 C ATOM 377 O ARG A 27 -8.797 0.820 -4.918 1.00 0.99 O ATOM 378 CB ARG A 27 -11.373 2.301 -4.961 1.00 0.81 C ATOM 379 CG ARG A 27 -11.585 1.120 -5.906 1.00 1.34 C ATOM 380 CD ARG A 27 -12.471 0.039 -5.292 1.00 1.23 C ATOM 381 NE ARG A 27 -11.801 -0.712 -4.231 1.00 1.00 N ATOM 382 CZ ARG A 27 -12.317 -0.915 -3.018 1.00 1.31 C ATOM 383 NH1 ARG A 27 -13.512 -0.431 -2.710 1.00 2.08 N ATOM 384 NH2 ARG A 27 -11.633 -1.608 -2.121 1.00 1.65 N ATOM 0 H ARG A 27 -10.065 3.861 -2.918 1.00 0.67 H new ATOM 0 HA ARG A 27 -10.904 1.062 -3.260 1.00 0.69 H new ATOM 0 HB2 ARG A 27 -12.346 2.671 -4.637 1.00 0.81 H new ATOM 0 HB3 ARG A 27 -10.892 3.110 -5.511 1.00 0.81 H new ATOM 0 HG2 ARG A 27 -12.037 1.475 -6.832 1.00 1.34 H new ATOM 0 HG3 ARG A 27 -10.619 0.689 -6.168 1.00 1.34 H new ATOM 0 HD2 ARG A 27 -13.373 0.501 -4.889 1.00 1.23 H new ATOM 0 HD3 ARG A 27 -12.788 -0.651 -6.074 1.00 1.23 H new ATOM 0 HE ARG A 27 -10.881 -1.105 -4.431 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -14.041 0.099 -3.402 1.00 2.08 H new ATOM 0 HH12 ARG A 27 -13.902 -0.589 -1.781 1.00 2.08 H new ATOM 0 HH21 ARG A 27 -10.715 -1.984 -2.359 1.00 1.65 H new ATOM 0 HH22 ARG A 27 -12.024 -1.766 -1.192 1.00 1.65 H new ATOM 398 N LYS A 28 -8.125 2.474 -3.564 1.00 0.61 N ATOM 399 CA LYS A 28 -6.729 2.334 -3.977 1.00 0.68 C ATOM 400 C LYS A 28 -5.783 2.612 -2.837 1.00 0.63 C ATOM 401 O LYS A 28 -5.954 3.547 -2.088 1.00 1.05 O ATOM 402 CB LYS A 28 -6.365 3.279 -5.097 1.00 0.84 C ATOM 403 CG LYS A 28 -7.195 3.143 -6.365 1.00 1.18 C ATOM 404 CD LYS A 28 -6.479 3.754 -7.557 1.00 1.79 C ATOM 405 CE LYS A 28 -6.103 5.205 -7.305 1.00 1.94 C ATOM 406 NZ LYS A 28 -7.296 6.082 -7.188 1.00 1.65 N ATOM 0 H LYS A 28 -8.294 3.174 -2.841 1.00 0.61 H new ATOM 0 HA LYS A 28 -6.631 1.302 -4.315 1.00 0.68 H new ATOM 0 HB2 LYS A 28 -6.458 4.301 -4.731 1.00 0.84 H new ATOM 0 HB3 LYS A 28 -5.316 3.126 -5.352 1.00 0.84 H new ATOM 0 HG2 LYS A 28 -7.397 2.090 -6.559 1.00 1.18 H new ATOM 0 HG3 LYS A 28 -8.159 3.632 -6.226 1.00 1.18 H new ATOM 0 HD2 LYS A 28 -5.580 3.178 -7.776 1.00 1.79 H new ATOM 0 HD3 LYS A 28 -7.119 3.692 -8.437 1.00 1.79 H new ATOM 0 HE2 LYS A 28 -5.514 5.272 -6.390 1.00 1.94 H new ATOM 0 HE3 LYS A 28 -5.471 5.561 -8.118 1.00 1.94 H new ATOM 0 HZ1 LYS A 28 -6.991 7.064 -7.034 1.00 1.65 H new ATOM 0 HZ2 LYS A 28 -7.855 6.027 -8.063 1.00 1.65 H new ATOM 0 HZ3 LYS A 28 -7.879 5.770 -6.385 1.00 1.65 H new ATOM 420 N CYS A 29 -4.755 1.823 -2.765 1.00 0.58 N ATOM 421 CA CYS A 29 -3.786 1.890 -1.712 1.00 0.56 C ATOM 422 C CYS A 29 -2.716 2.924 -1.996 1.00 0.50 C ATOM 423 O CYS A 29 -2.264 3.081 -3.131 1.00 0.56 O ATOM 424 CB CYS A 29 -3.152 0.520 -1.581 1.00 0.83 C ATOM 425 SG CYS A 29 -2.998 -0.357 -3.166 1.00 1.23 S ATOM 0 H CYS A 29 -4.561 1.096 -3.454 1.00 0.58 H new ATOM 0 HA CYS A 29 -4.282 2.187 -0.788 1.00 0.56 H new ATOM 0 HB2 CYS A 29 -2.163 0.626 -1.135 1.00 0.83 H new ATOM 0 HB3 CYS A 29 -3.747 -0.084 -0.896 1.00 0.83 H new ATOM 430 N LYS A 30 -2.330 3.633 -0.960 1.00 0.51 N ATOM 431 CA LYS A 30 -1.173 4.498 -1.025 1.00 0.56 C ATOM 432 C LYS A 30 -0.154 4.022 -0.025 1.00 0.62 C ATOM 433 O LYS A 30 -0.481 3.738 1.122 1.00 0.90 O ATOM 434 CB LYS A 30 -1.526 5.947 -0.758 1.00 0.66 C ATOM 435 CG LYS A 30 -0.401 6.914 -1.089 1.00 0.79 C ATOM 436 CD LYS A 30 -0.887 8.352 -1.166 1.00 1.31 C ATOM 437 CE LYS A 30 -1.819 8.559 -2.347 1.00 1.99 C ATOM 438 NZ LYS A 30 -1.178 8.158 -3.629 1.00 2.72 N ATOM 0 H LYS A 30 -2.803 3.628 -0.057 1.00 0.51 H new ATOM 0 HA LYS A 30 -0.767 4.450 -2.035 1.00 0.56 H new ATOM 0 HB2 LYS A 30 -2.407 6.212 -1.343 1.00 0.66 H new ATOM 0 HB3 LYS A 30 -1.795 6.060 0.292 1.00 0.66 H new ATOM 0 HG2 LYS A 30 0.379 6.835 -0.331 1.00 0.79 H new ATOM 0 HG3 LYS A 30 0.050 6.633 -2.041 1.00 0.79 H new ATOM 0 HD2 LYS A 30 -1.404 8.613 -0.242 1.00 1.31 H new ATOM 0 HD3 LYS A 30 -0.032 9.023 -1.253 1.00 1.31 H new ATOM 0 HE2 LYS A 30 -2.730 7.979 -2.198 1.00 1.99 H new ATOM 0 HE3 LYS A 30 -2.113 9.607 -2.399 1.00 1.99 H new ATOM 0 HZ1 LYS A 30 -1.687 8.596 -4.423 1.00 2.72 H new ATOM 0 HZ2 LYS A 30 -0.187 8.474 -3.636 1.00 2.72 H new ATOM 0 HZ3 LYS A 30 -1.212 7.123 -3.725 1.00 2.72 H new ATOM 452 N CYS A 31 1.068 3.953 -0.437 1.00 0.48 N ATOM 453 CA CYS A 31 2.091 3.311 0.354 1.00 0.49 C ATOM 454 C CYS A 31 3.029 4.327 0.962 1.00 0.56 C ATOM 455 O CYS A 31 3.027 5.504 0.600 1.00 0.69 O ATOM 456 CB CYS A 31 2.859 2.299 -0.492 1.00 0.62 C ATOM 457 SG CYS A 31 4.341 1.570 0.268 1.00 1.39 S ATOM 0 H CYS A 31 1.395 4.334 -1.325 1.00 0.48 H new ATOM 0 HA CYS A 31 1.605 2.780 1.172 1.00 0.49 H new ATOM 0 HB2 CYS A 31 2.179 1.490 -0.759 1.00 0.62 H new ATOM 0 HB3 CYS A 31 3.156 2.785 -1.421 1.00 0.62 H new ATOM 462 N ASN A 32 3.829 3.844 1.891 1.00 0.64 N ATOM 463 CA ASN A 32 4.759 4.685 2.628 1.00 0.87 C ATOM 464 C ASN A 32 6.000 4.946 1.787 1.00 1.12 C ATOM 465 O ASN A 32 7.111 4.526 2.120 1.00 1.42 O ATOM 466 CB ASN A 32 5.139 4.025 3.962 1.00 1.14 C ATOM 467 CG ASN A 32 5.866 4.967 4.910 1.00 1.58 C ATOM 468 OD1 ASN A 32 6.542 5.908 4.489 1.00 2.12 O ATOM 469 ND2 ASN A 32 5.742 4.716 6.202 1.00 1.83 N ATOM 0 H ASN A 32 3.855 2.860 2.158 1.00 0.64 H new ATOM 0 HA ASN A 32 4.277 5.638 2.846 1.00 0.87 H new ATOM 0 HB2 ASN A 32 4.236 3.656 4.448 1.00 1.14 H new ATOM 0 HB3 ASN A 32 5.771 3.159 3.765 1.00 1.14 H new ATOM 0 HD21 ASN A 32 6.214 5.310 6.884 1.00 1.83 H new ATOM 0 HD22 ASN A 32 5.175 3.929 6.516 1.00 1.83 H new