USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 248 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 16 GLN : amide:sc= -1.52 K(o=-2.9,f=0.48) USER MOD Set 1.2: A 20 SER OG : rot -100:sc= -1.42 USER MOD Single : A 6 THR OG1 : rot -45:sc= 0.14 USER MOD Single : A 9 LYS NZ :NH3+ 163:sc= -0.101 (180deg=-0.567) USER MOD Single : A 10 SER OG : rot 180:sc= 0.16 USER MOD Single : A 13 THR OG1 : rot -134:sc= 2.16 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc=-0.00315 X(o=-0.0031,f=0) USER MOD Single : A 21 MET CE :methyl 170:sc=-0.00102 (180deg=-0.0255) USER MOD Single : A 23 TYR OH : rot 180:sc= 0.488 USER MOD Single : A 26 SER OG : rot 48:sc= 1.19 USER MOD Single : A 30 LYS NZ :NH3+ 151:sc= 0.536 (180deg=-1.65!) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.784 USER MOD Single : A 34 THR OG1 : rot -149:sc= 0.438 USER MOD ----------------------------------------------------------------- ATOM 38 N CYS A 3 -2.881 11.729 -1.013 1.00 1.00 N ATOM 39 CA CYS A 3 -2.951 10.453 -1.746 1.00 1.00 C ATOM 40 C CYS A 3 -3.738 9.547 -0.802 1.00 1.00 C ATOM 41 O CYS A 3 -3.573 9.616 0.403 1.00 1.00 O ATOM 42 CB CYS A 3 -1.530 9.943 -1.977 1.00 1.00 C ATOM 43 SG CYS A 3 -0.582 9.419 -0.527 1.00 1.00 S ATOM 0 HA CYS A 3 -3.421 10.515 -2.727 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -1.583 9.100 -2.666 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -0.968 10.730 -2.479 1.00 1.00 H new ATOM 48 N ILE A 4 -4.566 8.737 -1.385 1.00 1.00 N ATOM 49 CA ILE A 4 -5.412 7.787 -0.627 1.00 1.00 C ATOM 50 C ILE A 4 -5.219 6.383 -1.178 1.00 1.00 C ATOM 51 O ILE A 4 -4.717 6.197 -2.271 1.00 1.00 O ATOM 52 CB ILE A 4 -6.915 8.226 -0.763 1.00 1.00 C ATOM 53 CG1 ILE A 4 -7.345 8.548 -2.248 1.00 1.00 C ATOM 54 CG2 ILE A 4 -7.184 9.461 0.114 1.00 1.00 C ATOM 55 CD1 ILE A 4 -7.600 7.271 -3.091 1.00 1.00 C ATOM 0 H ILE A 4 -4.695 8.694 -2.396 1.00 1.00 H new ATOM 0 HA ILE A 4 -5.129 7.790 0.426 1.00 1.00 H new ATOM 0 HB ILE A 4 -7.510 7.375 -0.431 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -8.250 9.156 -2.236 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -6.567 9.144 -2.726 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -8.228 9.758 0.014 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -6.974 9.220 1.156 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -6.541 10.281 -0.205 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -7.892 7.555 -4.102 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -6.689 6.673 -3.131 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -8.398 6.686 -2.633 1.00 1.00 H new ATOM 67 N ASP A 5 -5.622 5.460 -0.367 1.00 1.00 N ATOM 68 CA ASP A 5 -5.555 4.018 -0.692 1.00 1.00 C ATOM 69 C ASP A 5 -6.741 3.698 -1.584 1.00 1.00 C ATOM 70 O ASP A 5 -7.693 4.448 -1.687 1.00 1.00 O ATOM 71 CB ASP A 5 -5.687 3.200 0.572 1.00 1.00 C ATOM 72 CG ASP A 5 -4.696 3.758 1.556 1.00 1.00 C ATOM 73 OD1 ASP A 5 -3.538 3.607 1.265 1.00 1.00 O ATOM 74 OD2 ASP A 5 -5.086 4.316 2.561 1.00 1.00 O ATOM 0 H ASP A 5 -6.015 5.656 0.554 1.00 1.00 H new ATOM 0 HA ASP A 5 -4.607 3.787 -1.178 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -6.701 3.261 0.968 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -5.485 2.147 0.374 1.00 1.00 H new ATOM 79 N THR A 6 -6.635 2.572 -2.207 1.00 1.00 N ATOM 80 CA THR A 6 -7.711 2.106 -3.115 1.00 1.00 C ATOM 81 C THR A 6 -7.574 0.580 -3.087 1.00 1.00 C ATOM 82 O THR A 6 -7.873 -0.130 -4.026 1.00 1.00 O ATOM 83 CB THR A 6 -7.402 2.797 -4.461 1.00 1.00 C ATOM 84 OG1 THR A 6 -8.450 2.458 -5.350 1.00 1.00 O ATOM 85 CG2 THR A 6 -6.128 2.258 -5.130 1.00 1.00 C ATOM 0 H THR A 6 -5.837 1.941 -2.127 1.00 1.00 H new ATOM 0 HA THR A 6 -8.746 2.345 -2.869 1.00 1.00 H new ATOM 0 HB THR A 6 -7.288 3.863 -4.264 1.00 1.00 H new ATOM 0 HG1 THR A 6 -8.636 1.498 -5.285 1.00 1.00 H new ATOM 0 HG21 THR A 6 -5.962 2.781 -6.072 1.00 1.00 H new ATOM 0 HG22 THR A 6 -5.275 2.419 -4.471 1.00 1.00 H new ATOM 0 HG23 THR A 6 -6.242 1.191 -5.323 1.00 1.00 H new ATOM 93 N ILE A 7 -7.112 0.123 -1.955 1.00 1.00 N ATOM 94 CA ILE A 7 -6.904 -1.333 -1.750 1.00 1.00 C ATOM 95 C ILE A 7 -7.556 -1.744 -0.416 1.00 1.00 C ATOM 96 O ILE A 7 -7.665 -0.928 0.476 1.00 1.00 O ATOM 97 CB ILE A 7 -5.362 -1.514 -1.789 1.00 1.00 C ATOM 98 CG1 ILE A 7 -4.914 -2.979 -1.853 1.00 1.00 C ATOM 99 CG2 ILE A 7 -4.736 -0.913 -0.516 1.00 1.00 C ATOM 100 CD1 ILE A 7 -5.341 -3.662 -3.175 1.00 1.00 C ATOM 0 H ILE A 7 -6.868 0.707 -1.155 1.00 1.00 H new ATOM 0 HA ILE A 7 -7.364 -1.973 -2.503 1.00 1.00 H new ATOM 0 HB ILE A 7 -5.032 -1.010 -2.697 1.00 1.00 H new ATOM 0 HG12 ILE A 7 -3.830 -3.031 -1.753 1.00 1.00 H new ATOM 0 HG13 ILE A 7 -5.339 -3.524 -1.010 1.00 1.00 H new ATOM 0 HG21 ILE A 7 -3.654 -1.042 -0.547 1.00 1.00 H new ATOM 0 HG22 ILE A 7 -4.973 0.149 -0.460 1.00 1.00 H new ATOM 0 HG23 ILE A 7 -5.137 -1.421 0.361 1.00 1.00 H new ATOM 0 HD11 ILE A 7 -5.002 -4.698 -3.175 1.00 1.00 H new ATOM 0 HD12 ILE A 7 -6.427 -3.635 -3.264 1.00 1.00 H new ATOM 0 HD13 ILE A 7 -4.895 -3.134 -4.018 1.00 1.00 H new ATOM 112 N PRO A 8 -7.986 -2.974 -0.286 1.00 1.00 N ATOM 113 CA PRO A 8 -7.950 -3.747 0.975 1.00 1.00 C ATOM 114 C PRO A 8 -6.560 -3.799 1.583 1.00 1.00 C ATOM 115 O PRO A 8 -5.683 -4.435 1.034 1.00 1.00 O ATOM 116 CB PRO A 8 -8.483 -5.155 0.634 1.00 1.00 C ATOM 117 CG PRO A 8 -8.099 -5.230 -0.857 1.00 1.00 C ATOM 118 CD PRO A 8 -8.587 -3.864 -1.314 1.00 1.00 C ATOM 0 HA PRO A 8 -8.567 -3.268 1.735 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -8.007 -5.936 1.227 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -9.558 -5.244 0.793 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -7.028 -5.363 -1.007 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -8.598 -6.048 -1.377 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -8.242 -3.621 -2.319 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -9.675 -3.800 -1.326 1.00 1.00 H new ATOM 126 N LYS A 9 -6.391 -3.130 2.700 1.00 1.00 N ATOM 127 CA LYS A 9 -5.073 -3.113 3.413 1.00 1.00 C ATOM 128 C LYS A 9 -4.632 -4.561 3.529 1.00 1.00 C ATOM 129 O LYS A 9 -3.475 -4.904 3.598 1.00 1.00 O ATOM 130 CB LYS A 9 -5.239 -2.551 4.827 1.00 1.00 C ATOM 131 CG LYS A 9 -3.850 -2.459 5.513 1.00 1.00 C ATOM 132 CD LYS A 9 -3.503 -3.648 6.405 1.00 1.00 C ATOM 133 CE LYS A 9 -2.014 -3.474 6.844 1.00 1.00 C ATOM 134 NZ LYS A 9 -1.803 -2.127 7.499 1.00 1.00 N ATOM 0 H LYS A 9 -7.124 -2.586 3.155 1.00 1.00 H new ATOM 0 HA LYS A 9 -4.354 -2.497 2.873 1.00 1.00 H new ATOM 0 HB2 LYS A 9 -5.702 -1.565 4.786 1.00 1.00 H new ATOM 0 HB3 LYS A 9 -5.902 -3.191 5.409 1.00 1.00 H new ATOM 0 HG2 LYS A 9 -3.084 -2.363 4.743 1.00 1.00 H new ATOM 0 HG3 LYS A 9 -3.815 -1.549 6.112 1.00 1.00 H new ATOM 0 HD2 LYS A 9 -4.159 -3.682 7.274 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -3.639 -4.586 5.867 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -1.739 -4.268 7.538 1.00 1.00 H new ATOM 0 HE3 LYS A 9 -1.361 -3.568 5.977 1.00 1.00 H new ATOM 0 HZ1 LYS A 9 -0.910 -2.137 8.033 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 -1.761 -1.388 6.768 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 -2.592 -1.929 8.147 1.00 1.00 H new ATOM 148 N SER A 10 -5.638 -5.374 3.564 1.00 1.00 N ATOM 149 CA SER A 10 -5.511 -6.840 3.672 1.00 1.00 C ATOM 150 C SER A 10 -4.413 -7.336 2.697 1.00 1.00 C ATOM 151 O SER A 10 -3.608 -8.198 2.996 1.00 1.00 O ATOM 152 CB SER A 10 -6.914 -7.427 3.341 1.00 1.00 C ATOM 153 OG SER A 10 -7.845 -6.388 3.679 1.00 1.00 O ATOM 0 H SER A 10 -6.606 -5.056 3.519 1.00 1.00 H new ATOM 0 HA SER A 10 -5.207 -7.163 4.668 1.00 1.00 H new ATOM 0 HB2 SER A 10 -6.990 -7.696 2.288 1.00 1.00 H new ATOM 0 HB3 SER A 10 -7.108 -8.332 3.916 1.00 1.00 H new ATOM 0 HG SER A 10 -8.757 -6.693 3.492 1.00 1.00 H new ATOM 159 N ARG A 11 -4.428 -6.741 1.534 1.00 1.00 N ATOM 160 CA ARG A 11 -3.454 -7.087 0.467 1.00 1.00 C ATOM 161 C ARG A 11 -2.135 -6.400 0.775 1.00 1.00 C ATOM 162 O ARG A 11 -1.089 -6.851 0.373 1.00 1.00 O ATOM 163 CB ARG A 11 -3.974 -6.578 -0.870 1.00 1.00 C ATOM 164 CG ARG A 11 -3.449 -7.483 -2.005 1.00 1.00 C ATOM 165 CD ARG A 11 -4.161 -8.855 -1.987 1.00 1.00 C ATOM 166 NE ARG A 11 -3.385 -9.754 -2.906 1.00 1.00 N ATOM 167 CZ ARG A 11 -3.882 -10.190 -4.030 1.00 1.00 C ATOM 168 NH1 ARG A 11 -4.698 -11.196 -4.000 1.00 1.00 N ATOM 169 NH2 ARG A 11 -3.517 -9.581 -5.119 1.00 1.00 N ATOM 0 H ARG A 11 -5.093 -6.012 1.276 1.00 1.00 H new ATOM 0 HA ARG A 11 -3.318 -8.167 0.422 1.00 1.00 H new ATOM 0 HB2 ARG A 11 -5.064 -6.572 -0.870 1.00 1.00 H new ATOM 0 HB3 ARG A 11 -3.650 -5.550 -1.031 1.00 1.00 H new ATOM 0 HG2 ARG A 11 -3.610 -6.997 -2.967 1.00 1.00 H new ATOM 0 HG3 ARG A 11 -2.374 -7.625 -1.895 1.00 1.00 H new ATOM 0 HD2 ARG A 11 -4.188 -9.264 -0.977 1.00 1.00 H new ATOM 0 HD3 ARG A 11 -5.194 -8.759 -2.320 1.00 1.00 H new ATOM 0 HE ARG A 11 -2.440 -10.032 -2.643 1.00 1.00 H new ATOM 0 HH11 ARG A 11 -4.940 -11.630 -3.109 1.00 1.00 H new ATOM 0 HH12 ARG A 11 -5.099 -11.554 -4.867 1.00 1.00 H new ATOM 0 HH21 ARG A 11 -2.867 -8.796 -5.071 1.00 1.00 H new ATOM 0 HH22 ARG A 11 -3.881 -9.888 -6.021 1.00 1.00 H new ATOM 183 N CYS A 12 -2.232 -5.325 1.487 1.00 1.00 N ATOM 184 CA CYS A 12 -1.065 -4.506 1.898 1.00 1.00 C ATOM 185 C CYS A 12 -0.649 -4.951 3.292 1.00 1.00 C ATOM 186 O CYS A 12 -0.261 -4.172 4.142 1.00 1.00 O ATOM 187 CB CYS A 12 -1.564 -3.121 1.859 1.00 1.00 C ATOM 188 SG CYS A 12 -2.508 -2.790 0.361 1.00 1.00 S ATOM 0 H CYS A 12 -3.124 -4.959 1.821 1.00 1.00 H new ATOM 0 HA CYS A 12 -0.184 -4.605 1.264 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -2.191 -2.936 2.731 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -0.723 -2.430 1.918 1.00 1.00 H new ATOM 193 N THR A 13 -0.747 -6.235 3.476 1.00 1.00 N ATOM 194 CA THR A 13 -0.365 -6.810 4.799 1.00 1.00 C ATOM 195 C THR A 13 1.139 -6.722 4.837 1.00 1.00 C ATOM 196 O THR A 13 1.760 -6.656 3.809 1.00 1.00 O ATOM 197 CB THR A 13 -0.849 -8.274 4.888 1.00 1.00 C ATOM 198 OG1 THR A 13 -0.075 -8.822 5.948 1.00 1.00 O ATOM 199 CG2 THR A 13 -0.511 -9.073 3.619 1.00 1.00 C ATOM 0 H THR A 13 -1.070 -6.907 2.780 1.00 1.00 H new ATOM 0 HA THR A 13 -0.814 -6.282 5.640 1.00 1.00 H new ATOM 0 HB THR A 13 -1.929 -8.317 5.026 1.00 1.00 H new ATOM 0 HG1 THR A 13 0.276 -9.696 5.678 1.00 1.00 H new ATOM 0 HG21 THR A 13 -0.870 -10.096 3.727 1.00 1.00 H new ATOM 0 HG22 THR A 13 -0.992 -8.609 2.758 1.00 1.00 H new ATOM 0 HG23 THR A 13 0.569 -9.081 3.471 1.00 1.00 H new ATOM 207 N ALA A 14 1.725 -6.731 5.990 1.00 1.00 N ATOM 208 CA ALA A 14 3.216 -6.634 6.099 1.00 1.00 C ATOM 209 C ALA A 14 3.893 -7.543 5.081 1.00 1.00 C ATOM 210 O ALA A 14 4.939 -7.252 4.533 1.00 1.00 O ATOM 211 CB ALA A 14 3.640 -7.036 7.523 1.00 1.00 C ATOM 0 H ALA A 14 1.236 -6.802 6.882 1.00 1.00 H new ATOM 0 HA ALA A 14 3.522 -5.608 5.894 1.00 1.00 H new ATOM 0 HB1 ALA A 14 4.724 -6.969 7.612 1.00 1.00 H new ATOM 0 HB2 ALA A 14 3.174 -6.365 8.244 1.00 1.00 H new ATOM 0 HB3 ALA A 14 3.322 -8.060 7.722 1.00 1.00 H new ATOM 217 N PHE A 15 3.203 -8.628 4.889 1.00 1.00 N ATOM 218 CA PHE A 15 3.654 -9.693 3.944 1.00 1.00 C ATOM 219 C PHE A 15 3.889 -9.100 2.546 1.00 1.00 C ATOM 220 O PHE A 15 4.868 -9.396 1.891 1.00 1.00 O ATOM 221 CB PHE A 15 2.574 -10.803 3.833 1.00 1.00 C ATOM 222 CG PHE A 15 1.809 -11.106 5.147 1.00 1.00 C ATOM 223 CD1 PHE A 15 2.257 -10.747 6.413 1.00 1.00 C ATOM 224 CD2 PHE A 15 0.600 -11.771 5.047 1.00 1.00 C ATOM 225 CE1 PHE A 15 1.511 -11.049 7.533 1.00 1.00 C ATOM 226 CE2 PHE A 15 -0.145 -12.073 6.165 1.00 1.00 C ATOM 227 CZ PHE A 15 0.311 -11.712 7.411 1.00 1.00 C ATOM 0 H PHE A 15 2.320 -8.830 5.359 1.00 1.00 H new ATOM 0 HA PHE A 15 4.583 -10.115 4.327 1.00 1.00 H new ATOM 0 HB2 PHE A 15 1.853 -10.512 3.069 1.00 1.00 H new ATOM 0 HB3 PHE A 15 3.051 -11.720 3.488 1.00 1.00 H new ATOM 0 HD1 PHE A 15 3.197 -10.227 6.520 1.00 1.00 H new ATOM 0 HD2 PHE A 15 0.233 -12.059 4.073 1.00 1.00 H new ATOM 0 HE1 PHE A 15 1.870 -10.764 8.511 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -1.086 -12.593 6.063 1.00 1.00 H new ATOM 0 HZ PHE A 15 -0.270 -11.948 8.290 1.00 1.00 H new ATOM 237 N GLN A 16 2.960 -8.262 2.167 1.00 1.00 N ATOM 238 CA GLN A 16 3.008 -7.592 0.823 1.00 1.00 C ATOM 239 C GLN A 16 3.555 -6.180 1.005 1.00 1.00 C ATOM 240 O GLN A 16 4.414 -5.765 0.270 1.00 1.00 O ATOM 241 CB GLN A 16 1.600 -7.547 0.244 1.00 1.00 C ATOM 242 CG GLN A 16 0.910 -8.940 0.443 1.00 1.00 C ATOM 243 CD GLN A 16 0.719 -9.680 -0.861 1.00 1.00 C ATOM 244 OE1 GLN A 16 -0.360 -9.781 -1.419 1.00 1.00 O ATOM 245 NE2 GLN A 16 1.746 -10.225 -1.403 1.00 1.00 N ATOM 0 H GLN A 16 2.155 -8.006 2.738 1.00 1.00 H new ATOM 0 HA GLN A 16 3.654 -8.142 0.139 1.00 1.00 H new ATOM 0 HB2 GLN A 16 1.018 -6.767 0.735 1.00 1.00 H new ATOM 0 HB3 GLN A 16 1.639 -7.296 -0.816 1.00 1.00 H new ATOM 0 HG2 GLN A 16 1.513 -9.548 1.118 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -0.059 -8.797 0.922 1.00 1.00 H new ATOM 0 HE21 GLN A 16 2.659 -10.153 -0.953 1.00 1.00 H new ATOM 0 HE22 GLN A 16 1.650 -10.730 -2.284 1.00 1.00 H new ATOM 254 N CYS A 17 3.062 -5.453 1.953 1.00 1.00 N ATOM 255 CA CYS A 17 3.544 -4.066 2.227 1.00 1.00 C ATOM 256 C CYS A 17 5.096 -4.083 2.222 1.00 1.00 C ATOM 257 O CYS A 17 5.756 -3.094 1.997 1.00 1.00 O ATOM 258 CB CYS A 17 3.024 -3.632 3.596 1.00 1.00 C ATOM 259 SG CYS A 17 3.003 -1.878 4.051 1.00 1.00 S ATOM 0 H CYS A 17 2.318 -5.766 2.576 1.00 1.00 H new ATOM 0 HA CYS A 17 3.185 -3.368 1.471 1.00 1.00 H new ATOM 0 HB2 CYS A 17 2.002 -4.001 3.685 1.00 1.00 H new ATOM 0 HB3 CYS A 17 3.618 -4.153 4.347 1.00 1.00 H new ATOM 264 N LYS A 18 5.656 -5.223 2.487 1.00 1.00 N ATOM 265 CA LYS A 18 7.141 -5.323 2.495 1.00 1.00 C ATOM 266 C LYS A 18 7.642 -5.913 1.161 1.00 1.00 C ATOM 267 O LYS A 18 8.762 -5.650 0.775 1.00 1.00 O ATOM 268 CB LYS A 18 7.577 -6.225 3.667 1.00 1.00 C ATOM 269 CG LYS A 18 9.130 -6.198 3.804 1.00 1.00 C ATOM 270 CD LYS A 18 9.625 -7.191 4.879 1.00 1.00 C ATOM 271 CE LYS A 18 8.973 -6.893 6.242 1.00 1.00 C ATOM 272 NZ LYS A 18 9.624 -7.711 7.308 1.00 1.00 N ATOM 0 H LYS A 18 5.157 -6.087 2.698 1.00 1.00 H new ATOM 0 HA LYS A 18 7.572 -4.329 2.617 1.00 1.00 H new ATOM 0 HB2 LYS A 18 7.115 -5.883 4.593 1.00 1.00 H new ATOM 0 HB3 LYS A 18 7.235 -7.246 3.499 1.00 1.00 H new ATOM 0 HG2 LYS A 18 9.585 -6.444 2.844 1.00 1.00 H new ATOM 0 HG3 LYS A 18 9.455 -5.190 4.062 1.00 1.00 H new ATOM 0 HD2 LYS A 18 9.390 -8.211 4.574 1.00 1.00 H new ATOM 0 HD3 LYS A 18 10.709 -7.127 4.968 1.00 1.00 H new ATOM 0 HE2 LYS A 18 9.068 -5.833 6.476 1.00 1.00 H new ATOM 0 HE3 LYS A 18 7.907 -7.116 6.201 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 9.179 -7.504 8.225 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 9.511 -8.721 7.088 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 10.636 -7.478 7.355 1.00 1.00 H new ATOM 286 N HIS A 19 6.831 -6.679 0.488 1.00 1.00 N ATOM 287 CA HIS A 19 7.263 -7.294 -0.809 1.00 1.00 C ATOM 288 C HIS A 19 6.450 -6.858 -2.030 1.00 1.00 C ATOM 289 O HIS A 19 6.992 -6.601 -3.083 1.00 1.00 O ATOM 290 CB HIS A 19 7.182 -8.830 -0.668 1.00 1.00 C ATOM 291 CG HIS A 19 8.247 -9.343 0.297 1.00 1.00 C ATOM 292 ND1 HIS A 19 9.452 -9.628 -0.101 1.00 1.00 N ATOM 293 CD2 HIS A 19 8.117 -9.569 1.644 1.00 1.00 C ATOM 294 CE1 HIS A 19 10.001 -10.013 1.018 1.00 1.00 C ATOM 295 NE2 HIS A 19 9.262 -10.004 2.100 1.00 1.00 N ATOM 0 H HIS A 19 5.881 -6.910 0.778 1.00 1.00 H new ATOM 0 HA HIS A 19 8.279 -6.945 -0.994 1.00 1.00 H new ATOM 0 HB2 HIS A 19 6.193 -9.115 -0.310 1.00 1.00 H new ATOM 0 HB3 HIS A 19 7.314 -9.297 -1.644 1.00 1.00 H new ATOM 0 HD2 HIS A 19 7.222 -9.414 2.228 1.00 1.00 H new ATOM 0 HE1 HIS A 19 11.033 -10.329 1.052 1.00 1.00 H new ATOM 0 HE2 HIS A 19 9.515 -10.268 3.052 1.00 1.00 H new ATOM 303 N SER A 20 5.162 -6.767 -1.890 1.00 1.00 N ATOM 304 CA SER A 20 4.315 -6.362 -3.051 1.00 1.00 C ATOM 305 C SER A 20 4.062 -4.859 -3.152 1.00 1.00 C ATOM 306 O SER A 20 2.994 -4.368 -2.822 1.00 1.00 O ATOM 307 CB SER A 20 2.972 -7.078 -2.958 1.00 1.00 C ATOM 308 OG SER A 20 3.244 -8.335 -2.355 1.00 1.00 O ATOM 0 H SER A 20 4.655 -6.954 -1.025 1.00 1.00 H new ATOM 0 HA SER A 20 4.870 -6.644 -3.946 1.00 1.00 H new ATOM 0 HB2 SER A 20 2.263 -6.504 -2.362 1.00 1.00 H new ATOM 0 HB3 SER A 20 2.528 -7.206 -3.945 1.00 1.00 H new ATOM 0 HG SER A 20 3.287 -9.027 -3.047 1.00 1.00 H new ATOM 314 N MET A 21 5.045 -4.148 -3.641 1.00 1.00 N ATOM 315 CA MET A 21 4.866 -2.664 -3.775 1.00 1.00 C ATOM 316 C MET A 21 3.664 -2.415 -4.665 1.00 1.00 C ATOM 317 O MET A 21 3.100 -1.343 -4.634 1.00 1.00 O ATOM 318 CB MET A 21 6.133 -2.033 -4.399 1.00 1.00 C ATOM 319 CG MET A 21 7.180 -1.882 -3.285 1.00 1.00 C ATOM 320 SD MET A 21 6.645 -0.965 -1.815 1.00 1.00 S ATOM 321 CE MET A 21 6.759 0.716 -2.478 1.00 1.00 C ATOM 0 H MET A 21 5.945 -4.516 -3.948 1.00 1.00 H new ATOM 0 HA MET A 21 4.708 -2.211 -2.796 1.00 1.00 H new ATOM 0 HB2 MET A 21 6.517 -2.662 -5.202 1.00 1.00 H new ATOM 0 HB3 MET A 21 5.900 -1.063 -4.838 1.00 1.00 H new ATOM 0 HG2 MET A 21 7.497 -2.877 -2.973 1.00 1.00 H new ATOM 0 HG3 MET A 21 8.056 -1.384 -3.701 1.00 1.00 H new ATOM 0 HE1 MET A 21 6.300 1.415 -1.778 1.00 1.00 H new ATOM 0 HE2 MET A 21 7.807 0.980 -2.621 1.00 1.00 H new ATOM 0 HE3 MET A 21 6.238 0.766 -3.434 1.00 1.00 H new ATOM 344 N TYR A 23 0.949 -2.787 -4.195 1.00 1.00 N ATOM 345 CA TYR A 23 -0.270 -2.366 -3.472 1.00 1.00 C ATOM 346 C TYR A 23 0.271 -1.151 -2.740 1.00 1.00 C ATOM 347 O TYR A 23 -0.088 -0.030 -3.017 1.00 1.00 O ATOM 348 CB TYR A 23 -0.729 -3.489 -2.498 1.00 1.00 C ATOM 349 CG TYR A 23 -0.835 -4.833 -3.238 1.00 1.00 C ATOM 350 CD1 TYR A 23 -1.434 -4.927 -4.482 1.00 1.00 C ATOM 351 CD2 TYR A 23 -0.334 -5.979 -2.658 1.00 1.00 C ATOM 352 CE1 TYR A 23 -1.529 -6.142 -5.129 1.00 1.00 C ATOM 353 CE2 TYR A 23 -0.427 -7.189 -3.304 1.00 1.00 C ATOM 354 CZ TYR A 23 -1.025 -7.280 -4.541 1.00 1.00 C ATOM 355 OH TYR A 23 -1.127 -8.488 -5.192 1.00 1.00 O ATOM 0 HA TYR A 23 -1.148 -2.162 -4.085 1.00 1.00 H new ATOM 0 HB2 TYR A 23 -0.021 -3.576 -1.674 1.00 1.00 H new ATOM 0 HB3 TYR A 23 -1.694 -3.229 -2.063 1.00 1.00 H new ATOM 0 HD1 TYR A 23 -1.832 -4.039 -4.952 1.00 1.00 H new ATOM 0 HD2 TYR A 23 0.136 -5.926 -1.687 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -2.000 -6.200 -6.099 1.00 1.00 H new ATOM 0 HE2 TYR A 23 -0.027 -8.077 -2.837 1.00 1.00 H new ATOM 0 HH TYR A 23 -0.722 -9.191 -4.643 1.00 1.00 H new ATOM 365 N ARG A 24 1.158 -1.403 -1.826 1.00 1.00 N ATOM 366 CA ARG A 24 1.802 -0.372 -0.997 1.00 1.00 C ATOM 367 C ARG A 24 2.253 0.905 -1.692 1.00 1.00 C ATOM 368 O ARG A 24 2.170 1.979 -1.135 1.00 1.00 O ATOM 369 CB ARG A 24 2.949 -1.083 -0.341 1.00 1.00 C ATOM 370 CG ARG A 24 3.658 -0.055 0.477 1.00 1.00 C ATOM 371 CD ARG A 24 4.280 -0.690 1.658 1.00 1.00 C ATOM 372 NE ARG A 24 5.754 -0.651 1.563 1.00 1.00 N ATOM 373 CZ ARG A 24 6.358 -0.208 2.614 1.00 1.00 C ATOM 374 NH1 ARG A 24 6.569 -1.076 3.549 1.00 1.00 N ATOM 375 NH2 ARG A 24 6.681 1.041 2.644 1.00 1.00 N ATOM 0 H ARG A 24 1.477 -2.348 -1.613 1.00 1.00 H new ATOM 0 HA ARG A 24 1.061 0.027 -0.304 1.00 1.00 H new ATOM 0 HB2 ARG A 24 2.594 -1.902 0.284 1.00 1.00 H new ATOM 0 HB3 ARG A 24 3.616 -1.517 -1.086 1.00 1.00 H new ATOM 0 HG2 ARG A 24 4.421 0.438 -0.125 1.00 1.00 H new ATOM 0 HG3 ARG A 24 2.956 0.716 0.796 1.00 1.00 H new ATOM 0 HD2 ARG A 24 3.956 -0.178 2.564 1.00 1.00 H new ATOM 0 HD3 ARG A 24 3.944 -1.724 1.739 1.00 1.00 H new ATOM 0 HE ARG A 24 6.257 -0.952 0.728 1.00 1.00 H new ATOM 0 HH11 ARG A 24 6.263 -2.041 3.427 1.00 1.00 H new ATOM 0 HH12 ARG A 24 7.042 -0.795 4.408 1.00 1.00 H new ATOM 0 HH21 ARG A 24 6.458 1.645 1.853 1.00 1.00 H new ATOM 0 HH22 ARG A 24 7.159 1.425 3.459 1.00 1.00 H new ATOM 389 N LEU A 25 2.696 0.737 -2.898 1.00 1.00 N ATOM 390 CA LEU A 25 3.203 1.885 -3.703 1.00 1.00 C ATOM 391 C LEU A 25 2.240 3.012 -3.949 1.00 1.00 C ATOM 392 O LEU A 25 2.382 4.123 -3.487 1.00 1.00 O ATOM 393 CB LEU A 25 3.656 1.329 -5.040 1.00 1.00 C ATOM 394 CG LEU A 25 4.228 2.436 -5.999 1.00 1.00 C ATOM 395 CD1 LEU A 25 5.374 3.239 -5.325 1.00 1.00 C ATOM 396 CD2 LEU A 25 4.766 1.769 -7.280 1.00 1.00 C ATOM 0 H LEU A 25 2.731 -0.164 -3.375 1.00 1.00 H new ATOM 0 HA LEU A 25 4.000 2.337 -3.113 1.00 1.00 H new ATOM 0 HB2 LEU A 25 4.420 0.570 -4.872 1.00 1.00 H new ATOM 0 HB3 LEU A 25 2.815 0.833 -5.526 1.00 1.00 H new ATOM 0 HG LEU A 25 3.420 3.128 -6.237 1.00 1.00 H new ATOM 0 HD11 LEU A 25 5.745 3.995 -6.017 1.00 1.00 H new ATOM 0 HD12 LEU A 25 4.997 3.725 -4.425 1.00 1.00 H new ATOM 0 HD13 LEU A 25 6.185 2.562 -5.059 1.00 1.00 H new ATOM 0 HD21 LEU A 25 5.164 2.533 -7.948 1.00 1.00 H new ATOM 0 HD22 LEU A 25 5.558 1.067 -7.019 1.00 1.00 H new ATOM 0 HD23 LEU A 25 3.957 1.235 -7.779 1.00 1.00 H new ATOM 408 N SER A 26 1.271 2.649 -4.712 1.00 1.00 N ATOM 409 CA SER A 26 0.216 3.616 -5.082 1.00 1.00 C ATOM 410 C SER A 26 -1.155 3.127 -4.739 1.00 1.00 C ATOM 411 O SER A 26 -2.113 3.824 -5.012 1.00 1.00 O ATOM 412 CB SER A 26 0.358 3.874 -6.585 1.00 1.00 C ATOM 413 OG SER A 26 0.583 2.574 -7.128 1.00 1.00 O ATOM 0 H SER A 26 1.158 1.714 -5.103 1.00 1.00 H new ATOM 0 HA SER A 26 0.341 4.537 -4.513 1.00 1.00 H new ATOM 0 HB2 SER A 26 -0.540 4.332 -7.000 1.00 1.00 H new ATOM 0 HB3 SER A 26 1.188 4.547 -6.800 1.00 1.00 H new ATOM 0 HG SER A 26 -0.079 1.949 -6.765 1.00 1.00 H new ATOM 419 N PHE A 27 -1.222 1.963 -4.155 1.00 1.00 N ATOM 420 CA PHE A 27 -2.592 1.451 -3.806 1.00 1.00 C ATOM 421 C PHE A 27 -2.880 1.514 -2.312 1.00 1.00 C ATOM 422 O PHE A 27 -4.014 1.742 -1.937 1.00 1.00 O ATOM 423 CB PHE A 27 -2.761 -0.003 -4.236 1.00 1.00 C ATOM 424 CG PHE A 27 -2.261 -0.256 -5.674 1.00 1.00 C ATOM 425 CD1 PHE A 27 -0.943 -0.019 -6.042 1.00 1.00 C ATOM 426 CD2 PHE A 27 -3.135 -0.744 -6.627 1.00 1.00 C ATOM 427 CE1 PHE A 27 -0.509 -0.261 -7.316 1.00 1.00 C ATOM 428 CE2 PHE A 27 -2.695 -0.989 -7.914 1.00 1.00 C ATOM 429 CZ PHE A 27 -1.381 -0.748 -8.248 1.00 1.00 C ATOM 0 H PHE A 27 -0.434 1.363 -3.911 1.00 1.00 H new ATOM 0 HA PHE A 27 -3.287 2.101 -4.337 1.00 1.00 H new ATOM 0 HB2 PHE A 27 -2.216 -0.648 -3.547 1.00 1.00 H new ATOM 0 HB3 PHE A 27 -3.813 -0.279 -4.167 1.00 1.00 H new ATOM 0 HD1 PHE A 27 -0.248 0.363 -5.309 1.00 1.00 H new ATOM 0 HD2 PHE A 27 -4.165 -0.935 -6.365 1.00 1.00 H new ATOM 0 HE1 PHE A 27 0.519 -0.068 -7.584 1.00 1.00 H new ATOM 0 HE2 PHE A 27 -3.381 -1.369 -8.657 1.00 1.00 H new ATOM 0 HZ PHE A 27 -1.038 -0.945 -9.253 1.00 1.00 H new ATOM 439 N CYS A 28 -1.861 1.314 -1.519 1.00 1.00 N ATOM 440 CA CYS A 28 -2.026 1.352 -0.019 1.00 1.00 C ATOM 441 C CYS A 28 -1.207 2.545 0.522 1.00 1.00 C ATOM 442 O CYS A 28 -0.540 2.507 1.545 1.00 1.00 O ATOM 443 CB CYS A 28 -1.477 0.076 0.624 1.00 1.00 C ATOM 444 SG CYS A 28 -1.267 -1.397 -0.408 1.00 1.00 S ATOM 0 H CYS A 28 -0.911 1.124 -1.840 1.00 1.00 H new ATOM 0 HA CYS A 28 -3.086 1.444 0.218 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -0.507 0.316 1.059 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -2.139 -0.190 1.448 1.00 1.00 H new ATOM 449 N ARG A 29 -1.312 3.585 -0.233 1.00 1.00 N ATOM 450 CA ARG A 29 -0.649 4.883 0.018 1.00 1.00 C ATOM 451 C ARG A 29 -0.489 5.259 1.496 1.00 1.00 C ATOM 452 O ARG A 29 0.589 5.470 2.019 1.00 1.00 O ATOM 453 CB ARG A 29 -1.507 5.846 -0.767 1.00 1.00 C ATOM 454 CG ARG A 29 -1.205 5.531 -2.274 1.00 1.00 C ATOM 455 CD ARG A 29 -1.930 6.476 -3.221 1.00 1.00 C ATOM 456 NE ARG A 29 -0.891 7.367 -3.836 1.00 1.00 N ATOM 457 CZ ARG A 29 -0.771 7.470 -5.131 1.00 1.00 C ATOM 458 NH1 ARG A 29 -1.861 7.568 -5.832 1.00 1.00 N ATOM 459 NH2 ARG A 29 0.423 7.469 -5.655 1.00 1.00 N ATOM 0 H ARG A 29 -1.877 3.586 -1.082 1.00 1.00 H new ATOM 0 HA ARG A 29 0.395 4.877 -0.296 1.00 1.00 H new ATOM 0 HB2 ARG A 29 -2.564 5.707 -0.540 1.00 1.00 H new ATOM 0 HB3 ARG A 29 -1.262 6.880 -0.524 1.00 1.00 H new ATOM 0 HG2 ARG A 29 -0.131 5.599 -2.448 1.00 1.00 H new ATOM 0 HG3 ARG A 29 -1.499 4.505 -2.494 1.00 1.00 H new ATOM 0 HD2 ARG A 29 -2.462 5.917 -3.990 1.00 1.00 H new ATOM 0 HD3 ARG A 29 -2.673 7.065 -2.683 1.00 1.00 H new ATOM 0 HE ARG A 29 -0.268 7.902 -3.231 1.00 1.00 H new ATOM 0 HH11 ARG A 29 -2.769 7.563 -5.367 1.00 1.00 H new ATOM 0 HH12 ARG A 29 -1.809 7.650 -6.847 1.00 1.00 H new ATOM 0 HH21 ARG A 29 1.243 7.389 -5.054 1.00 1.00 H new ATOM 0 HH22 ARG A 29 0.537 7.549 -6.666 1.00 1.00 H new ATOM 473 N LYS A 30 -1.615 5.318 2.140 1.00 1.00 N ATOM 474 CA LYS A 30 -1.642 5.684 3.589 1.00 1.00 C ATOM 475 C LYS A 30 -1.756 4.433 4.409 1.00 1.00 C ATOM 476 O LYS A 30 -1.174 4.316 5.471 1.00 1.00 O ATOM 477 CB LYS A 30 -2.822 6.630 3.773 1.00 1.00 C ATOM 478 CG LYS A 30 -2.567 7.867 2.869 1.00 1.00 C ATOM 479 CD LYS A 30 -1.237 8.527 3.336 1.00 1.00 C ATOM 480 CE LYS A 30 -1.110 9.953 2.836 1.00 1.00 C ATOM 481 NZ LYS A 30 0.218 10.477 3.261 1.00 1.00 N ATOM 0 H LYS A 30 -2.528 5.128 1.727 1.00 1.00 H new ATOM 0 HA LYS A 30 -0.732 6.185 3.919 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -3.755 6.139 3.498 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -2.915 6.929 4.817 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -2.499 7.569 1.823 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -3.393 8.574 2.946 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -1.190 8.518 4.425 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -0.393 7.939 2.975 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -1.202 9.985 1.750 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -1.911 10.571 3.242 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 0.545 11.190 2.578 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 0.135 10.912 4.202 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 0.903 9.696 3.300 1.00 1.00 H new ATOM 495 N THR A 31 -2.532 3.540 3.873 1.00 1.00 N ATOM 496 CA THR A 31 -2.776 2.220 4.491 1.00 1.00 C ATOM 497 C THR A 31 -1.442 1.620 4.929 1.00 1.00 C ATOM 498 O THR A 31 -1.401 0.894 5.907 1.00 1.00 O ATOM 499 CB THR A 31 -3.478 1.352 3.446 1.00 1.00 C ATOM 500 OG1 THR A 31 -4.834 1.744 3.542 1.00 1.00 O ATOM 501 CG2 THR A 31 -3.581 -0.069 3.819 1.00 1.00 C ATOM 0 H THR A 31 -3.027 3.682 2.993 1.00 1.00 H new ATOM 0 HA THR A 31 -3.406 2.293 5.377 1.00 1.00 H new ATOM 0 HB THR A 31 -2.943 1.465 2.503 1.00 1.00 H new ATOM 0 HG1 THR A 31 -5.368 1.234 2.898 1.00 1.00 H new ATOM 0 HG21 THR A 31 -4.091 -0.617 3.027 1.00 1.00 H new ATOM 0 HG22 THR A 31 -2.582 -0.481 3.961 1.00 1.00 H new ATOM 0 HG23 THR A 31 -4.147 -0.162 4.746 1.00 1.00 H new ATOM 509 N CYS A 32 -0.394 1.925 4.198 1.00 1.00 N ATOM 510 CA CYS A 32 0.939 1.374 4.579 1.00 1.00 C ATOM 511 C CYS A 32 1.723 2.566 5.108 1.00 1.00 C ATOM 512 O CYS A 32 2.270 2.533 6.195 1.00 1.00 O ATOM 513 CB CYS A 32 1.633 0.764 3.342 1.00 1.00 C ATOM 514 SG CYS A 32 1.436 -1.025 3.091 1.00 1.00 S ATOM 0 H CYS A 32 -0.406 2.521 3.370 1.00 1.00 H new ATOM 0 HA CYS A 32 0.864 0.580 5.322 1.00 1.00 H new ATOM 0 HB2 CYS A 32 1.257 1.275 2.455 1.00 1.00 H new ATOM 0 HB3 CYS A 32 2.699 0.982 3.408 1.00 1.00 H new ATOM 519 N GLY A 33 1.750 3.586 4.301 1.00 1.00 N ATOM 520 CA GLY A 33 2.479 4.825 4.693 1.00 1.00 C ATOM 521 C GLY A 33 3.615 5.047 3.728 1.00 1.00 C ATOM 522 O GLY A 33 4.763 5.135 4.112 1.00 1.00 O ATOM 0 H GLY A 33 1.299 3.618 3.386 1.00 1.00 H new ATOM 0 HA2 GLY A 33 1.803 5.680 4.683 1.00 1.00 H new ATOM 0 HA3 GLY A 33 2.860 4.733 5.710 1.00 1.00 H new ATOM 526 N THR A 34 3.252 5.114 2.481 1.00 1.00 N ATOM 527 CA THR A 34 4.242 5.338 1.396 1.00 1.00 C ATOM 528 C THR A 34 4.289 6.806 0.949 1.00 1.00 C ATOM 529 O THR A 34 5.370 7.349 0.849 1.00 1.00 O ATOM 530 CB THR A 34 3.868 4.437 0.218 1.00 1.00 C ATOM 531 OG1 THR A 34 2.461 4.245 0.331 1.00 1.00 O ATOM 532 CG2 THR A 34 4.496 3.057 0.386 1.00 1.00 C ATOM 0 H THR A 34 2.288 5.021 2.161 1.00 1.00 H new ATOM 0 HA THR A 34 5.236 5.094 1.770 1.00 1.00 H new ATOM 0 HB THR A 34 4.193 4.879 -0.724 1.00 1.00 H new ATOM 0 HG1 THR A 34 2.222 3.364 -0.024 1.00 1.00 H new ATOM 0 HG21 THR A 34 4.221 2.427 -0.460 1.00 1.00 H new ATOM 0 HG22 THR A 34 5.581 3.154 0.429 1.00 1.00 H new ATOM 0 HG23 THR A 34 4.135 2.603 1.309 1.00 1.00 H new ATOM 540 N CYS A 35 3.150 7.395 0.685 1.00 1.00 N ATOM 541 CA CYS A 35 3.082 8.809 0.252 1.00 1.00 C ATOM 542 C CYS A 35 2.320 9.632 1.320 1.00 1.00 C ATOM 543 O CYS A 35 1.980 10.773 1.043 1.00 1.00 O ATOM 544 CB CYS A 35 2.364 8.805 -1.086 1.00 1.00 C ATOM 545 SG CYS A 35 0.733 8.016 -1.162 1.00 1.00 S ATOM 546 OXT CYS A 35 2.103 9.087 2.392 1.00 1.00 O ATOM 0 H CYS A 35 2.243 6.934 0.756 1.00 1.00 H new ATOM 0 HA CYS A 35 4.066 9.266 0.144 1.00 1.00 H new ATOM 0 HB2 CYS A 35 2.252 9.840 -1.410 1.00 1.00 H new ATOM 0 HB3 CYS A 35 3.010 8.312 -1.812 1.00 1.00 H new