USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=10 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 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00177) USER MOD Single : A 15 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0196) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 180:sc= -0.342 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.052) USER MOD Single : A 25 MET CE :methyl 173:sc= 0 (180deg=-0.0949) USER MOD Single : A 26 ASN : amide:sc= -0.0552 K(o=-0.055,f=-1.3!) USER MOD Single : A 28 LYS NZ :NH3+ -158:sc= -0.15 (180deg=-0.627) USER MOD Single : A 30 LYS NZ :NH3+ 158:sc= 1.23 (180deg=1.1) USER MOD Single : A 32 ASN : amide:sc= -0.117 X(o=-0.12,f=0) USER MOD ----------------------------------------------------------------- ATOM 24 N CYS A 3 -6.735 -2.550 -3.896 1.00 0.70 N ATOM 25 CA CYS A 3 -6.665 -2.714 -2.457 1.00 0.56 C ATOM 26 C CYS A 3 -7.978 -3.134 -1.850 1.00 0.61 C ATOM 27 O CYS A 3 -9.066 -2.825 -2.346 1.00 0.78 O ATOM 28 CB CYS A 3 -6.197 -1.434 -1.780 1.00 0.61 C ATOM 29 SG CYS A 3 -6.399 -1.400 0.014 1.00 1.11 S ATOM 0 HA CYS A 3 -5.942 -3.512 -2.286 1.00 0.56 H new ATOM 0 HB2 CYS A 3 -5.144 -1.281 -2.015 1.00 0.61 H new ATOM 0 HB3 CYS A 3 -6.744 -0.594 -2.208 1.00 0.61 H new ATOM 34 N ARG A 4 -7.817 -3.860 -0.777 1.00 0.59 N ATOM 35 CA ARG A 4 -8.879 -4.255 0.106 1.00 0.69 C ATOM 36 C ARG A 4 -8.548 -3.796 1.522 1.00 0.61 C ATOM 37 O ARG A 4 -9.426 -3.630 2.370 1.00 0.77 O ATOM 38 CB ARG A 4 -8.993 -5.765 0.076 1.00 0.84 C ATOM 39 CG ARG A 4 -9.758 -6.297 -1.114 1.00 1.19 C ATOM 40 CD ARG A 4 -9.516 -7.783 -1.306 1.00 1.97 C ATOM 41 NE ARG A 4 -8.110 -8.075 -1.587 1.00 2.75 N ATOM 42 CZ ARG A 4 -7.664 -9.256 -2.006 1.00 3.73 C ATOM 43 NH1 ARG A 4 -8.516 -10.252 -2.219 1.00 4.13 N ATOM 44 NH2 ARG A 4 -6.365 -9.436 -2.211 1.00 4.64 N ATOM 0 H ARG A 4 -6.904 -4.206 -0.483 1.00 0.59 H new ATOM 0 HA ARG A 4 -9.821 -3.805 -0.208 1.00 0.69 H new ATOM 0 HB2 ARG A 4 -7.992 -6.195 0.074 1.00 0.84 H new ATOM 0 HB3 ARG A 4 -9.482 -6.101 0.990 1.00 0.84 H new ATOM 0 HG2 ARG A 4 -10.824 -6.115 -0.975 1.00 1.19 H new ATOM 0 HG3 ARG A 4 -9.457 -5.758 -2.013 1.00 1.19 H new ATOM 0 HD2 ARG A 4 -9.826 -8.320 -0.410 1.00 1.97 H new ATOM 0 HD3 ARG A 4 -10.134 -8.148 -2.126 1.00 1.97 H new ATOM 0 HE ARG A 4 -7.430 -7.327 -1.453 1.00 2.75 H new ATOM 0 HH11 ARG A 4 -9.514 -10.112 -2.061 1.00 4.13 H new ATOM 0 HH12 ARG A 4 -8.172 -11.157 -2.540 1.00 4.13 H new ATOM 0 HH21 ARG A 4 -5.712 -8.670 -2.047 1.00 4.64 H new ATOM 0 HH22 ARG A 4 -6.020 -10.340 -2.532 1.00 4.64 H new ATOM 58 N THR A 5 -7.253 -3.594 1.741 1.00 0.46 N ATOM 59 CA THR A 5 -6.677 -3.159 3.004 1.00 0.40 C ATOM 60 C THR A 5 -5.231 -2.708 2.765 1.00 0.34 C ATOM 61 O THR A 5 -4.643 -3.079 1.754 1.00 0.41 O ATOM 62 CB THR A 5 -6.684 -4.282 4.067 1.00 0.40 C ATOM 63 OG1 THR A 5 -6.564 -5.561 3.431 1.00 0.49 O ATOM 64 CG2 THR A 5 -7.936 -4.241 4.928 1.00 0.65 C ATOM 0 H THR A 5 -6.551 -3.735 1.015 1.00 0.46 H new ATOM 0 HA THR A 5 -7.286 -2.338 3.382 1.00 0.40 H new ATOM 0 HB THR A 5 -5.829 -4.120 4.723 1.00 0.40 H new ATOM 0 HG1 THR A 5 -6.568 -6.266 4.111 1.00 0.49 H new ATOM 0 HG21 THR A 5 -7.900 -5.047 5.661 1.00 0.65 H new ATOM 0 HG22 THR A 5 -7.991 -3.283 5.444 1.00 0.65 H new ATOM 0 HG23 THR A 5 -8.816 -4.364 4.297 1.00 0.65 H new ATOM 72 N PRO A 6 -4.635 -1.909 3.661 1.00 0.42 N ATOM 73 CA PRO A 6 -3.236 -1.488 3.535 1.00 0.54 C ATOM 74 C PRO A 6 -2.303 -2.681 3.356 1.00 0.54 C ATOM 75 O PRO A 6 -1.402 -2.666 2.512 1.00 0.67 O ATOM 76 CB PRO A 6 -2.964 -0.794 4.866 1.00 0.64 C ATOM 77 CG PRO A 6 -4.289 -0.322 5.315 1.00 0.74 C ATOM 78 CD PRO A 6 -5.260 -1.357 4.859 1.00 0.50 C ATOM 0 HA PRO A 6 -3.067 -0.853 2.666 1.00 0.54 H new ATOM 0 HB2 PRO A 6 -2.522 -1.480 5.588 1.00 0.64 H new ATOM 0 HB3 PRO A 6 -2.267 0.035 4.746 1.00 0.64 H new ATOM 0 HG2 PRO A 6 -4.318 -0.208 6.399 1.00 0.74 H new ATOM 0 HG3 PRO A 6 -4.524 0.652 4.886 1.00 0.74 H new ATOM 0 HD2 PRO A 6 -5.416 -2.123 5.619 1.00 0.50 H new ATOM 0 HD3 PRO A 6 -6.235 -0.923 4.639 1.00 0.50 H new ATOM 86 N LYS A 7 -2.551 -3.726 4.137 1.00 0.50 N ATOM 87 CA LYS A 7 -1.779 -4.955 4.049 1.00 0.64 C ATOM 88 C LYS A 7 -1.975 -5.647 2.705 1.00 0.56 C ATOM 89 O LYS A 7 -1.189 -6.519 2.334 1.00 0.65 O ATOM 90 CB LYS A 7 -2.146 -5.911 5.184 1.00 0.84 C ATOM 91 CG LYS A 7 -1.522 -5.548 6.520 1.00 1.56 C ATOM 92 CD LYS A 7 -1.878 -6.568 7.590 1.00 1.95 C ATOM 93 CE LYS A 7 -1.095 -6.328 8.872 1.00 2.39 C ATOM 94 NZ LYS A 7 -1.425 -5.027 9.506 1.00 3.13 N ATOM 0 H LYS A 7 -3.287 -3.744 4.843 1.00 0.50 H new ATOM 0 HA LYS A 7 -0.728 -4.681 4.141 1.00 0.64 H new ATOM 0 HB2 LYS A 7 -3.230 -5.930 5.294 1.00 0.84 H new ATOM 0 HB3 LYS A 7 -1.836 -6.920 4.911 1.00 0.84 H new ATOM 0 HG2 LYS A 7 -0.439 -5.491 6.415 1.00 1.56 H new ATOM 0 HG3 LYS A 7 -1.865 -4.560 6.828 1.00 1.56 H new ATOM 0 HD2 LYS A 7 -2.946 -6.518 7.800 1.00 1.95 H new ATOM 0 HD3 LYS A 7 -1.672 -7.572 7.220 1.00 1.95 H new ATOM 0 HE2 LYS A 7 -1.302 -7.134 9.576 1.00 2.39 H new ATOM 0 HE3 LYS A 7 -0.028 -6.361 8.653 1.00 2.39 H new ATOM 0 HZ1 LYS A 7 -0.878 -4.920 10.384 1.00 3.13 H new ATOM 0 HZ2 LYS A 7 -1.188 -4.253 8.853 1.00 3.13 H new ATOM 0 HZ3 LYS A 7 -2.441 -4.996 9.726 1.00 3.13 H new ATOM 108 N ASP A 8 -3.009 -5.258 1.965 1.00 0.46 N ATOM 109 CA ASP A 8 -3.264 -5.885 0.673 1.00 0.49 C ATOM 110 C ASP A 8 -2.354 -5.266 -0.376 1.00 0.46 C ATOM 111 O ASP A 8 -2.044 -5.880 -1.397 1.00 0.56 O ATOM 112 CB ASP A 8 -4.739 -5.744 0.280 1.00 0.55 C ATOM 113 CG ASP A 8 -5.093 -6.494 -0.982 1.00 0.71 C ATOM 114 OD1 ASP A 8 -4.601 -7.628 -1.162 1.00 1.12 O ATOM 115 OD2 ASP A 8 -5.824 -5.942 -1.826 1.00 1.29 O ATOM 0 H ASP A 8 -3.671 -4.528 2.230 1.00 0.46 H new ATOM 0 HA ASP A 8 -3.047 -6.951 0.742 1.00 0.49 H new ATOM 0 HB2 ASP A 8 -5.362 -6.107 1.097 1.00 0.55 H new ATOM 0 HB3 ASP A 8 -4.973 -4.688 0.145 1.00 0.55 H new ATOM 120 N CYS A 9 -1.899 -4.051 -0.102 1.00 0.45 N ATOM 121 CA CYS A 9 -0.989 -3.347 -0.982 1.00 0.47 C ATOM 122 C CYS A 9 0.438 -3.491 -0.507 1.00 0.40 C ATOM 123 O CYS A 9 1.348 -2.887 -1.071 1.00 0.41 O ATOM 124 CB CYS A 9 -1.340 -1.871 -1.018 1.00 0.59 C ATOM 125 SG CYS A 9 -3.121 -1.541 -0.972 1.00 1.03 S ATOM 0 H CYS A 9 -2.153 -3.530 0.737 1.00 0.45 H new ATOM 0 HA CYS A 9 -1.083 -3.781 -1.978 1.00 0.47 H new ATOM 0 HB2 CYS A 9 -0.866 -1.374 -0.172 1.00 0.59 H new ATOM 0 HB3 CYS A 9 -0.921 -1.430 -1.922 1.00 0.59 H new ATOM 130 N ALA A 10 0.646 -4.300 0.512 1.00 0.43 N ATOM 131 CA ALA A 10 1.975 -4.476 1.076 1.00 0.46 C ATOM 132 C ALA A 10 2.910 -5.140 0.078 1.00 0.40 C ATOM 133 O ALA A 10 4.126 -4.972 0.144 1.00 0.43 O ATOM 134 CB ALA A 10 1.902 -5.281 2.365 1.00 0.59 C ATOM 0 H ALA A 10 -0.085 -4.846 0.968 1.00 0.43 H new ATOM 0 HA ALA A 10 2.380 -3.490 1.306 1.00 0.46 H new ATOM 0 HB1 ALA A 10 2.905 -5.404 2.774 1.00 0.59 H new ATOM 0 HB2 ALA A 10 1.277 -4.756 3.087 1.00 0.59 H new ATOM 0 HB3 ALA A 10 1.472 -6.261 2.158 1.00 0.59 H new ATOM 140 N ASP A 11 2.339 -5.862 -0.867 1.00 0.42 N ATOM 141 CA ASP A 11 3.140 -6.519 -1.881 1.00 0.47 C ATOM 142 C ASP A 11 3.498 -5.531 -2.994 1.00 0.41 C ATOM 143 O ASP A 11 4.675 -5.386 -3.327 1.00 0.42 O ATOM 144 CB ASP A 11 2.423 -7.746 -2.450 1.00 0.64 C ATOM 145 CG ASP A 11 3.308 -8.543 -3.380 1.00 0.79 C ATOM 146 OD1 ASP A 11 4.122 -9.346 -2.885 1.00 0.96 O ATOM 147 OD2 ASP A 11 3.187 -8.375 -4.612 1.00 0.89 O ATOM 0 H ASP A 11 1.333 -6.008 -0.954 1.00 0.42 H new ATOM 0 HA ASP A 11 4.061 -6.867 -1.414 1.00 0.47 H new ATOM 0 HB2 ASP A 11 2.092 -8.384 -1.631 1.00 0.64 H new ATOM 0 HB3 ASP A 11 1.529 -7.427 -2.986 1.00 0.64 H new ATOM 152 N PRO A 12 2.496 -4.814 -3.570 1.00 0.43 N ATOM 153 CA PRO A 12 2.755 -3.766 -4.559 1.00 0.49 C ATOM 154 C PRO A 12 3.621 -2.641 -4.009 1.00 0.41 C ATOM 155 O PRO A 12 4.523 -2.168 -4.689 1.00 0.47 O ATOM 156 CB PRO A 12 1.367 -3.224 -4.914 1.00 0.62 C ATOM 157 CG PRO A 12 0.404 -4.271 -4.484 1.00 0.65 C ATOM 158 CD PRO A 12 1.047 -4.991 -3.340 1.00 0.53 C ATOM 0 HA PRO A 12 3.301 -4.166 -5.413 1.00 0.49 H new ATOM 0 HB2 PRO A 12 1.173 -2.280 -4.404 1.00 0.62 H new ATOM 0 HB3 PRO A 12 1.284 -3.031 -5.984 1.00 0.62 H new ATOM 0 HG2 PRO A 12 -0.543 -3.826 -4.180 1.00 0.65 H new ATOM 0 HG3 PRO A 12 0.186 -4.958 -5.302 1.00 0.65 H new ATOM 0 HD2 PRO A 12 0.741 -4.570 -2.382 1.00 0.53 H new ATOM 0 HD3 PRO A 12 0.771 -6.046 -3.327 1.00 0.53 H new ATOM 166 N CYS A 13 3.365 -2.226 -2.775 1.00 0.36 N ATOM 167 CA CYS A 13 4.117 -1.136 -2.183 1.00 0.37 C ATOM 168 C CYS A 13 5.563 -1.539 -1.946 1.00 0.31 C ATOM 169 O CYS A 13 6.466 -0.702 -1.978 1.00 0.39 O ATOM 170 CB CYS A 13 3.464 -0.686 -0.882 1.00 0.44 C ATOM 171 SG CYS A 13 2.072 0.454 -1.115 1.00 1.49 S ATOM 0 H CYS A 13 2.647 -2.627 -2.171 1.00 0.36 H new ATOM 0 HA CYS A 13 4.112 -0.299 -2.881 1.00 0.37 H new ATOM 0 HB2 CYS A 13 3.115 -1.564 -0.339 1.00 0.44 H new ATOM 0 HB3 CYS A 13 4.216 -0.203 -0.257 1.00 0.44 H new ATOM 176 N ARG A 14 5.788 -2.824 -1.728 1.00 0.25 N ATOM 177 CA ARG A 14 7.127 -3.339 -1.588 1.00 0.29 C ATOM 178 C ARG A 14 7.809 -3.392 -2.954 1.00 0.35 C ATOM 179 O ARG A 14 9.035 -3.387 -3.048 1.00 0.44 O ATOM 180 CB ARG A 14 7.060 -4.722 -0.923 1.00 0.36 C ATOM 181 CG ARG A 14 8.350 -5.186 -0.283 1.00 0.53 C ATOM 182 CD ARG A 14 9.304 -5.774 -1.297 1.00 0.98 C ATOM 183 NE ARG A 14 10.585 -6.084 -0.696 1.00 1.37 N ATOM 184 CZ ARG A 14 11.496 -6.883 -1.244 1.00 2.12 C ATOM 185 NH1 ARG A 14 11.263 -7.461 -2.419 1.00 2.66 N ATOM 186 NH2 ARG A 14 12.639 -7.111 -0.610 1.00 2.88 N ATOM 0 H ARG A 14 5.053 -3.527 -1.645 1.00 0.25 H new ATOM 0 HA ARG A 14 7.724 -2.683 -0.954 1.00 0.29 H new ATOM 0 HB2 ARG A 14 6.280 -4.705 -0.162 1.00 0.36 H new ATOM 0 HB3 ARG A 14 6.759 -5.455 -1.672 1.00 0.36 H new ATOM 0 HG2 ARG A 14 8.828 -4.346 0.220 1.00 0.53 H new ATOM 0 HG3 ARG A 14 8.128 -5.931 0.481 1.00 0.53 H new ATOM 0 HD2 ARG A 14 8.872 -6.679 -1.724 1.00 0.98 H new ATOM 0 HD3 ARG A 14 9.445 -5.070 -2.117 1.00 0.98 H new ATOM 0 HE ARG A 14 10.803 -5.662 0.207 1.00 1.37 H new ATOM 0 HH11 ARG A 14 10.382 -7.292 -2.905 1.00 2.66 H new ATOM 0 HH12 ARG A 14 11.965 -8.073 -2.835 1.00 2.66 H new ATOM 0 HH21 ARG A 14 12.816 -6.674 0.294 1.00 2.88 H new ATOM 0 HH22 ARG A 14 13.340 -7.723 -1.027 1.00 2.88 H new ATOM 200 N LYS A 15 7.018 -3.414 -4.017 1.00 0.38 N ATOM 201 CA LYS A 15 7.572 -3.371 -5.363 1.00 0.49 C ATOM 202 C LYS A 15 7.803 -1.927 -5.787 1.00 0.55 C ATOM 203 O LYS A 15 8.800 -1.607 -6.432 1.00 0.65 O ATOM 204 CB LYS A 15 6.632 -4.040 -6.363 1.00 0.59 C ATOM 205 CG LYS A 15 6.364 -5.511 -6.092 1.00 1.29 C ATOM 206 CD LYS A 15 5.428 -6.094 -7.140 1.00 1.63 C ATOM 207 CE LYS A 15 5.073 -7.542 -6.850 1.00 2.43 C ATOM 208 NZ LYS A 15 6.248 -8.446 -6.951 1.00 3.13 N ATOM 0 H LYS A 15 6.000 -3.461 -3.975 1.00 0.38 H new ATOM 0 HA LYS A 15 8.519 -3.910 -5.353 1.00 0.49 H new ATOM 0 HB2 LYS A 15 5.682 -3.505 -6.363 1.00 0.59 H new ATOM 0 HB3 LYS A 15 7.055 -3.939 -7.363 1.00 0.59 H new ATOM 0 HG2 LYS A 15 7.304 -6.062 -6.092 1.00 1.29 H new ATOM 0 HG3 LYS A 15 5.925 -5.628 -5.101 1.00 1.29 H new ATOM 0 HD2 LYS A 15 4.516 -5.499 -7.181 1.00 1.63 H new ATOM 0 HD3 LYS A 15 5.897 -6.026 -8.122 1.00 1.63 H new ATOM 0 HE2 LYS A 15 4.647 -7.615 -5.849 1.00 2.43 H new ATOM 0 HE3 LYS A 15 4.304 -7.871 -7.549 1.00 2.43 H new ATOM 0 HZ1 LYS A 15 5.942 -9.430 -6.811 1.00 3.13 H new ATOM 0 HZ2 LYS A 15 6.681 -8.348 -7.891 1.00 3.13 H new ATOM 0 HZ3 LYS A 15 6.944 -8.193 -6.221 1.00 3.13 H new ATOM 222 N GLU A 16 6.871 -1.067 -5.407 1.00 0.55 N ATOM 223 CA GLU A 16 6.873 0.319 -5.799 1.00 0.69 C ATOM 224 C GLU A 16 7.850 1.132 -4.971 1.00 0.69 C ATOM 225 O GLU A 16 8.722 1.823 -5.504 1.00 0.82 O ATOM 226 CB GLU A 16 5.467 0.851 -5.589 1.00 0.78 C ATOM 227 CG GLU A 16 4.720 1.161 -6.878 1.00 1.06 C ATOM 228 CD GLU A 16 4.603 -0.032 -7.795 1.00 1.90 C ATOM 229 OE1 GLU A 16 5.532 -0.267 -8.593 1.00 2.59 O ATOM 230 OE2 GLU A 16 3.586 -0.751 -7.712 1.00 2.52 O ATOM 0 H GLU A 16 6.085 -1.323 -4.810 1.00 0.55 H new ATOM 0 HA GLU A 16 7.182 0.402 -6.841 1.00 0.69 H new ATOM 0 HB2 GLU A 16 4.895 0.120 -5.017 1.00 0.78 H new ATOM 0 HB3 GLU A 16 5.519 1.757 -4.985 1.00 0.78 H new ATOM 0 HG2 GLU A 16 3.721 1.524 -6.634 1.00 1.06 H new ATOM 0 HG3 GLU A 16 5.233 1.967 -7.403 1.00 1.06 H new ATOM 237 N THR A 17 7.697 1.041 -3.667 1.00 0.61 N ATOM 238 CA THR A 17 8.464 1.859 -2.751 1.00 0.70 C ATOM 239 C THR A 17 9.508 1.009 -2.050 1.00 0.60 C ATOM 240 O THR A 17 10.559 1.494 -1.622 1.00 0.74 O ATOM 241 CB THR A 17 7.537 2.531 -1.711 1.00 0.83 C ATOM 242 OG1 THR A 17 6.555 3.332 -2.385 1.00 1.42 O ATOM 243 CG2 THR A 17 8.318 3.401 -0.741 1.00 1.43 C ATOM 0 H THR A 17 7.043 0.403 -3.214 1.00 0.61 H new ATOM 0 HA THR A 17 8.965 2.642 -3.320 1.00 0.70 H new ATOM 0 HB THR A 17 7.050 1.741 -1.140 1.00 0.83 H new ATOM 0 HG1 THR A 17 5.968 3.755 -1.724 1.00 1.42 H new ATOM 0 HG21 THR A 17 7.632 3.856 -0.026 1.00 1.43 H new ATOM 0 HG22 THR A 17 9.045 2.789 -0.207 1.00 1.43 H new ATOM 0 HG23 THR A 17 8.839 4.184 -1.293 1.00 1.43 H new ATOM 251 N GLY A 18 9.219 -0.270 -1.963 1.00 0.47 N ATOM 252 CA GLY A 18 10.108 -1.189 -1.295 1.00 0.48 C ATOM 253 C GLY A 18 9.692 -1.416 0.131 1.00 0.49 C ATOM 254 O GLY A 18 10.257 -2.255 0.834 1.00 0.69 O ATOM 0 H GLY A 18 8.375 -0.696 -2.347 1.00 0.47 H new ATOM 0 HA2 GLY A 18 10.119 -2.140 -1.828 1.00 0.48 H new ATOM 0 HA3 GLY A 18 11.125 -0.798 -1.321 1.00 0.48 H new ATOM 258 N CYS A 19 8.695 -0.667 0.559 1.00 0.44 N ATOM 259 CA CYS A 19 8.180 -0.767 1.900 1.00 0.51 C ATOM 260 C CYS A 19 6.842 -1.488 1.879 1.00 0.38 C ATOM 261 O CYS A 19 5.888 -1.000 1.276 1.00 0.33 O ATOM 262 CB CYS A 19 8.009 0.625 2.483 1.00 0.69 C ATOM 263 SG CYS A 19 9.465 1.687 2.318 1.00 1.17 S ATOM 0 H CYS A 19 8.222 0.028 -0.019 1.00 0.44 H new ATOM 0 HA CYS A 19 8.879 -1.330 2.518 1.00 0.51 H new ATOM 0 HB2 CYS A 19 7.164 1.109 1.994 1.00 0.69 H new ATOM 0 HB3 CYS A 19 7.758 0.535 3.540 1.00 0.69 H new ATOM 0 HG CYS A 19 9.216 2.850 2.843 1.00 1.17 H new ATOM 269 N PRO A 20 6.747 -2.657 2.530 1.00 0.39 N ATOM 270 CA PRO A 20 5.500 -3.427 2.595 1.00 0.35 C ATOM 271 C PRO A 20 4.496 -2.818 3.578 1.00 0.29 C ATOM 272 O PRO A 20 3.836 -3.532 4.338 1.00 0.37 O ATOM 273 CB PRO A 20 5.969 -4.799 3.078 1.00 0.48 C ATOM 274 CG PRO A 20 7.186 -4.518 3.887 1.00 0.55 C ATOM 275 CD PRO A 20 7.850 -3.328 3.248 1.00 0.53 C ATOM 0 HA PRO A 20 4.976 -3.453 1.640 1.00 0.35 H new ATOM 0 HB2 PRO A 20 5.202 -5.292 3.675 1.00 0.48 H new ATOM 0 HB3 PRO A 20 6.194 -5.458 2.240 1.00 0.48 H new ATOM 0 HG2 PRO A 20 6.924 -4.307 4.924 1.00 0.55 H new ATOM 0 HG3 PRO A 20 7.855 -5.379 3.896 1.00 0.55 H new ATOM 0 HD2 PRO A 20 8.300 -2.672 3.993 1.00 0.53 H new ATOM 0 HD3 PRO A 20 8.646 -3.631 2.567 1.00 0.53 H new ATOM 283 N TYR A 21 4.408 -1.493 3.570 1.00 0.26 N ATOM 284 CA TYR A 21 3.512 -0.763 4.431 1.00 0.27 C ATOM 285 C TYR A 21 2.702 0.214 3.601 1.00 0.37 C ATOM 286 O TYR A 21 2.979 0.412 2.416 1.00 0.60 O ATOM 287 CB TYR A 21 4.306 0.003 5.480 1.00 0.44 C ATOM 288 CG TYR A 21 5.295 -0.831 6.256 1.00 0.49 C ATOM 289 CD1 TYR A 21 4.912 -1.482 7.422 1.00 0.96 C ATOM 290 CD2 TYR A 21 6.606 -0.976 5.823 1.00 0.60 C ATOM 291 CE1 TYR A 21 5.808 -2.250 8.134 1.00 1.32 C ATOM 292 CE2 TYR A 21 7.508 -1.745 6.531 1.00 0.78 C ATOM 293 CZ TYR A 21 7.124 -2.367 7.676 1.00 1.14 C ATOM 294 OH TYR A 21 7.998 -3.144 8.397 1.00 1.51 O ATOM 0 H TYR A 21 4.966 -0.898 2.957 1.00 0.26 H new ATOM 0 HA TYR A 21 2.845 -1.465 4.930 1.00 0.27 H new ATOM 0 HB2 TYR A 21 4.843 0.815 4.989 1.00 0.44 H new ATOM 0 HB3 TYR A 21 3.608 0.461 6.181 1.00 0.44 H new ATOM 0 HD1 TYR A 21 3.896 -1.385 7.776 1.00 0.96 H new ATOM 0 HD2 TYR A 21 6.925 -0.480 4.918 1.00 0.60 H new ATOM 0 HE1 TYR A 21 5.497 -2.756 9.036 1.00 1.32 H new ATOM 0 HE2 TYR A 21 8.521 -1.852 6.174 1.00 0.78 H new ATOM 0 HH TYR A 21 8.877 -3.136 7.963 1.00 1.51 H new ATOM 304 N GLY A 22 1.732 0.855 4.226 1.00 0.39 N ATOM 305 CA GLY A 22 0.904 1.801 3.519 1.00 0.50 C ATOM 306 C GLY A 22 -0.452 1.984 4.150 1.00 0.45 C ATOM 307 O GLY A 22 -0.704 1.486 5.249 1.00 0.57 O ATOM 0 H GLY A 22 1.503 0.736 5.213 1.00 0.39 H new ATOM 0 HA2 GLY A 22 1.414 2.764 3.481 1.00 0.50 H new ATOM 0 HA3 GLY A 22 0.777 1.466 2.489 1.00 0.50 H new ATOM 311 N LYS A 23 -1.314 2.703 3.449 1.00 0.42 N ATOM 312 CA LYS A 23 -2.679 2.950 3.894 1.00 0.42 C ATOM 313 C LYS A 23 -3.601 2.922 2.685 1.00 0.40 C ATOM 314 O LYS A 23 -3.195 3.272 1.587 1.00 0.54 O ATOM 315 CB LYS A 23 -2.785 4.305 4.575 1.00 0.52 C ATOM 316 CG LYS A 23 -3.935 4.405 5.563 1.00 0.71 C ATOM 317 CD LYS A 23 -3.927 5.741 6.278 1.00 1.57 C ATOM 318 CE LYS A 23 -2.619 5.966 7.016 1.00 2.04 C ATOM 319 NZ LYS A 23 -2.424 4.994 8.122 1.00 2.59 N ATOM 0 H LYS A 23 -1.087 3.134 2.553 1.00 0.42 H new ATOM 0 HA LYS A 23 -2.965 2.179 4.609 1.00 0.42 H new ATOM 0 HB2 LYS A 23 -1.851 4.513 5.096 1.00 0.52 H new ATOM 0 HB3 LYS A 23 -2.904 5.076 3.814 1.00 0.52 H new ATOM 0 HG2 LYS A 23 -4.881 4.276 5.038 1.00 0.71 H new ATOM 0 HG3 LYS A 23 -3.863 3.598 6.293 1.00 0.71 H new ATOM 0 HD2 LYS A 23 -4.082 6.543 5.556 1.00 1.57 H new ATOM 0 HD3 LYS A 23 -4.757 5.783 6.984 1.00 1.57 H new ATOM 0 HE2 LYS A 23 -1.789 5.886 6.314 1.00 2.04 H new ATOM 0 HE3 LYS A 23 -2.600 6.979 7.418 1.00 2.04 H new ATOM 0 HZ1 LYS A 23 -1.571 5.247 8.660 1.00 2.59 H new ATOM 0 HZ2 LYS A 23 -3.251 5.015 8.753 1.00 2.59 H new ATOM 0 HZ3 LYS A 23 -2.314 4.038 7.728 1.00 2.59 H new ATOM 333 N CYS A 24 -4.839 2.546 2.886 1.00 0.38 N ATOM 334 CA CYS A 24 -5.741 2.347 1.769 1.00 0.35 C ATOM 335 C CYS A 24 -6.818 3.431 1.745 1.00 0.36 C ATOM 336 O CYS A 24 -7.319 3.848 2.792 1.00 0.53 O ATOM 337 CB CYS A 24 -6.372 0.959 1.885 1.00 0.51 C ATOM 338 SG CYS A 24 -7.265 0.385 0.405 1.00 0.57 S ATOM 0 H CYS A 24 -5.248 2.371 3.804 1.00 0.38 H new ATOM 0 HA CYS A 24 -5.184 2.416 0.835 1.00 0.35 H new ATOM 0 HB2 CYS A 24 -5.587 0.239 2.118 1.00 0.51 H new ATOM 0 HB3 CYS A 24 -7.063 0.961 2.728 1.00 0.51 H new ATOM 343 N MET A 25 -7.170 3.897 0.550 1.00 0.36 N ATOM 344 CA MET A 25 -8.209 4.903 0.395 1.00 0.50 C ATOM 345 C MET A 25 -9.533 4.206 0.095 1.00 0.69 C ATOM 346 O MET A 25 -9.564 2.978 0.024 1.00 0.93 O ATOM 347 CB MET A 25 -7.807 5.888 -0.702 1.00 0.68 C ATOM 348 CG MET A 25 -8.732 7.088 -0.852 1.00 1.00 C ATOM 349 SD MET A 25 -9.069 7.918 0.707 1.00 2.05 S ATOM 350 CE MET A 25 -7.434 8.509 1.143 1.00 2.34 C ATOM 0 H MET A 25 -6.747 3.591 -0.326 1.00 0.36 H new ATOM 0 HA MET A 25 -8.334 5.476 1.314 1.00 0.50 H new ATOM 0 HB2 MET A 25 -6.799 6.248 -0.496 1.00 0.68 H new ATOM 0 HB3 MET A 25 -7.768 5.356 -1.652 1.00 0.68 H new ATOM 0 HG2 MET A 25 -8.285 7.799 -1.546 1.00 1.00 H new ATOM 0 HG3 MET A 25 -9.673 6.761 -1.293 1.00 1.00 H new ATOM 0 HE1 MET A 25 -7.501 9.150 2.022 1.00 2.34 H new ATOM 0 HE2 MET A 25 -6.786 7.660 1.361 1.00 2.34 H new ATOM 0 HE3 MET A 25 -7.019 9.078 0.311 1.00 2.34 H new ATOM 360 N ASN A 26 -10.611 4.983 -0.033 1.00 0.73 N ATOM 361 CA ASN A 26 -11.960 4.460 -0.329 1.00 0.98 C ATOM 362 C ASN A 26 -11.912 3.227 -1.216 1.00 0.94 C ATOM 363 O ASN A 26 -12.378 2.151 -0.827 1.00 1.33 O ATOM 364 CB ASN A 26 -12.821 5.538 -0.987 1.00 1.24 C ATOM 365 CG ASN A 26 -13.335 6.565 0.005 1.00 1.98 C ATOM 366 OD1 ASN A 26 -13.568 6.245 1.165 1.00 2.63 O ATOM 367 ND2 ASN A 26 -13.508 7.797 -0.441 1.00 2.59 N ATOM 0 H ASN A 26 -10.580 5.998 0.065 1.00 0.73 H new ATOM 0 HA ASN A 26 -12.406 4.170 0.622 1.00 0.98 H new ATOM 0 HB2 ASN A 26 -12.238 6.043 -1.757 1.00 1.24 H new ATOM 0 HB3 ASN A 26 -13.667 5.066 -1.486 1.00 1.24 H new ATOM 0 HD21 ASN A 26 -13.848 8.524 0.188 1.00 2.59 H new ATOM 0 HD22 ASN A 26 -13.302 8.021 -1.415 1.00 2.59 H new ATOM 374 N ARG A 27 -11.358 3.384 -2.403 1.00 0.67 N ATOM 375 CA ARG A 27 -11.030 2.244 -3.242 1.00 0.69 C ATOM 376 C ARG A 27 -9.724 2.529 -3.975 1.00 0.73 C ATOM 377 O ARG A 27 -9.566 2.245 -5.166 1.00 0.99 O ATOM 378 CB ARG A 27 -12.175 1.911 -4.206 1.00 0.81 C ATOM 379 CG ARG A 27 -12.027 0.554 -4.882 1.00 1.34 C ATOM 380 CD ARG A 27 -11.719 -0.548 -3.874 1.00 1.23 C ATOM 381 NE ARG A 27 -12.785 -0.736 -2.888 1.00 1.00 N ATOM 382 CZ ARG A 27 -12.717 -1.596 -1.869 1.00 1.31 C ATOM 383 NH1 ARG A 27 -11.639 -2.341 -1.685 1.00 2.08 N ATOM 384 NH2 ARG A 27 -13.733 -1.710 -1.025 1.00 1.65 N ATOM 0 H ARG A 27 -11.125 4.290 -2.810 1.00 0.67 H new ATOM 0 HA ARG A 27 -10.894 1.360 -2.619 1.00 0.69 H new ATOM 0 HB2 ARG A 27 -13.118 1.934 -3.659 1.00 0.81 H new ATOM 0 HB3 ARG A 27 -12.231 2.685 -4.972 1.00 0.81 H new ATOM 0 HG2 ARG A 27 -12.945 0.312 -5.417 1.00 1.34 H new ATOM 0 HG3 ARG A 27 -11.230 0.602 -5.624 1.00 1.34 H new ATOM 0 HD2 ARG A 27 -11.555 -1.485 -4.407 1.00 1.23 H new ATOM 0 HD3 ARG A 27 -10.790 -0.309 -3.356 1.00 1.23 H new ATOM 0 HE ARG A 27 -13.632 -0.176 -2.986 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -10.849 -2.262 -2.325 1.00 2.08 H new ATOM 0 HH12 ARG A 27 -11.598 -2.995 -0.903 1.00 2.08 H new ATOM 0 HH21 ARG A 27 -14.569 -1.140 -1.153 1.00 1.65 H new ATOM 0 HH22 ARG A 27 -13.679 -2.368 -0.247 1.00 1.65 H new ATOM 398 N LYS A 28 -8.796 3.118 -3.236 1.00 0.61 N ATOM 399 CA LYS A 28 -7.446 3.355 -3.709 1.00 0.68 C ATOM 400 C LYS A 28 -6.501 2.887 -2.640 1.00 0.63 C ATOM 401 O LYS A 28 -6.934 2.440 -1.590 1.00 1.05 O ATOM 402 CB LYS A 28 -7.188 4.833 -4.000 1.00 0.84 C ATOM 403 CG LYS A 28 -7.773 5.349 -5.309 1.00 1.18 C ATOM 404 CD LYS A 28 -9.239 5.721 -5.174 1.00 1.79 C ATOM 405 CE LYS A 28 -9.739 6.464 -6.404 1.00 1.94 C ATOM 406 NZ LYS A 28 -8.962 7.714 -6.651 1.00 1.65 N ATOM 0 H LYS A 28 -8.963 3.446 -2.285 1.00 0.61 H new ATOM 0 HA LYS A 28 -7.300 2.813 -4.643 1.00 0.68 H new ATOM 0 HB2 LYS A 28 -7.596 5.425 -3.180 1.00 0.84 H new ATOM 0 HB3 LYS A 28 -6.111 5.002 -4.010 1.00 0.84 H new ATOM 0 HG2 LYS A 28 -7.208 6.220 -5.639 1.00 1.18 H new ATOM 0 HG3 LYS A 28 -7.663 4.586 -6.080 1.00 1.18 H new ATOM 0 HD2 LYS A 28 -9.833 4.819 -5.026 1.00 1.79 H new ATOM 0 HD3 LYS A 28 -9.378 6.343 -4.290 1.00 1.79 H new ATOM 0 HE2 LYS A 28 -9.667 5.813 -7.276 1.00 1.94 H new ATOM 0 HE3 LYS A 28 -10.793 6.711 -6.276 1.00 1.94 H new ATOM 0 HZ1 LYS A 28 -9.528 8.366 -7.230 1.00 1.65 H new ATOM 0 HZ2 LYS A 28 -8.734 8.166 -5.743 1.00 1.65 H new ATOM 0 HZ3 LYS A 28 -8.081 7.482 -7.153 1.00 1.65 H new ATOM 420 N CYS A 29 -5.227 2.988 -2.896 1.00 0.58 N ATOM 421 CA CYS A 29 -4.242 2.628 -1.908 1.00 0.56 C ATOM 422 C CYS A 29 -3.012 3.500 -2.030 1.00 0.50 C ATOM 423 O CYS A 29 -2.605 3.883 -3.128 1.00 0.56 O ATOM 424 CB CYS A 29 -3.858 1.172 -2.056 1.00 0.83 C ATOM 425 SG CYS A 29 -3.214 0.423 -0.525 1.00 1.23 S ATOM 0 H CYS A 29 -4.843 3.317 -3.782 1.00 0.58 H new ATOM 0 HA CYS A 29 -4.679 2.783 -0.922 1.00 0.56 H new ATOM 0 HB2 CYS A 29 -4.730 0.608 -2.387 1.00 0.83 H new ATOM 0 HB3 CYS A 29 -3.104 1.082 -2.838 1.00 0.83 H new ATOM 430 N LYS A 30 -2.446 3.827 -0.893 1.00 0.51 N ATOM 431 CA LYS A 30 -1.207 4.579 -0.839 1.00 0.56 C ATOM 432 C LYS A 30 -0.199 3.835 0.017 1.00 0.62 C ATOM 433 O LYS A 30 -0.570 3.113 0.929 1.00 0.90 O ATOM 434 CB LYS A 30 -1.453 5.959 -0.252 1.00 0.66 C ATOM 435 CG LYS A 30 -0.293 6.925 -0.440 1.00 0.79 C ATOM 436 CD LYS A 30 -0.532 8.227 0.301 1.00 1.31 C ATOM 437 CE LYS A 30 -0.591 8.000 1.805 1.00 1.99 C ATOM 438 NZ LYS A 30 0.736 7.660 2.376 1.00 2.72 N ATOM 0 H LYS A 30 -2.827 3.582 0.021 1.00 0.51 H new ATOM 0 HA LYS A 30 -0.817 4.691 -1.851 1.00 0.56 H new ATOM 0 HB2 LYS A 30 -2.345 6.385 -0.711 1.00 0.66 H new ATOM 0 HB3 LYS A 30 -1.660 5.858 0.813 1.00 0.66 H new ATOM 0 HG2 LYS A 30 0.628 6.464 -0.082 1.00 0.79 H new ATOM 0 HG3 LYS A 30 -0.156 7.129 -1.502 1.00 0.79 H new ATOM 0 HD2 LYS A 30 0.265 8.933 0.068 1.00 1.31 H new ATOM 0 HD3 LYS A 30 -1.465 8.676 -0.039 1.00 1.31 H new ATOM 0 HE2 LYS A 30 -0.974 8.897 2.291 1.00 1.99 H new ATOM 0 HE3 LYS A 30 -1.294 7.196 2.021 1.00 1.99 H new ATOM 0 HZ1 LYS A 30 0.742 7.876 3.393 1.00 2.72 H new ATOM 0 HZ2 LYS A 30 0.925 6.647 2.236 1.00 2.72 H new ATOM 0 HZ3 LYS A 30 1.472 8.219 1.899 1.00 2.72 H new ATOM 452 N CYS A 31 1.064 4.009 -0.269 1.00 0.48 N ATOM 453 CA CYS A 31 2.092 3.379 0.489 1.00 0.49 C ATOM 454 C CYS A 31 2.491 4.251 1.664 1.00 0.56 C ATOM 455 O CYS A 31 2.026 5.381 1.802 1.00 0.69 O ATOM 456 CB CYS A 31 3.292 3.145 -0.394 1.00 0.62 C ATOM 457 SG CYS A 31 2.952 2.124 -1.869 1.00 1.39 S ATOM 0 H CYS A 31 1.401 4.592 -1.035 1.00 0.48 H new ATOM 0 HA CYS A 31 1.720 2.427 0.868 1.00 0.49 H new ATOM 0 HB2 CYS A 31 3.685 4.109 -0.717 1.00 0.62 H new ATOM 0 HB3 CYS A 31 4.073 2.664 0.194 1.00 0.62 H new ATOM 462 N ASN A 32 3.343 3.708 2.509 1.00 0.64 N ATOM 463 CA ASN A 32 3.857 4.438 3.654 1.00 0.87 C ATOM 464 C ASN A 32 5.309 4.813 3.407 1.00 1.12 C ATOM 465 O ASN A 32 6.226 4.238 3.993 1.00 1.42 O ATOM 466 CB ASN A 32 3.726 3.600 4.932 1.00 1.14 C ATOM 467 CG ASN A 32 4.083 4.367 6.193 1.00 1.58 C ATOM 468 OD1 ASN A 32 3.251 5.061 6.773 1.00 2.12 O ATOM 469 ND2 ASN A 32 5.317 4.210 6.643 1.00 1.83 N ATOM 0 H ASN A 32 3.698 2.755 2.425 1.00 0.64 H new ATOM 0 HA ASN A 32 3.272 5.348 3.788 1.00 0.87 H new ATOM 0 HB2 ASN A 32 2.702 3.234 5.015 1.00 1.14 H new ATOM 0 HB3 ASN A 32 4.371 2.725 4.852 1.00 1.14 H new ATOM 0 HD21 ASN A 32 5.609 4.674 7.503 1.00 1.83 H new ATOM 0 HD22 ASN A 32 5.976 3.625 6.130 1.00 1.83 H new