USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 176 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 1 CYS N :NH3+ -128:sc= 0.109 (180deg=0.000831) USER MOD Single : A 2 LYS NZ :NH3+ 138:sc= 0.118 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -162:sc= -0.0158 (180deg=-0.102) USER MOD Single : A 7 LYS NZ :NH3+ 160:sc= -0.0483 (180deg=-0.413) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 179:sc= 0 (180deg=-0.000715) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 63:sc= 0.838! USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 11.747 1.995 -3.839 1.00 0.00 N ATOM 2 CA CYS A 1 10.578 1.859 -2.924 1.00 0.00 C ATOM 3 C CYS A 1 9.646 3.058 -3.101 1.00 0.00 C ATOM 4 O CYS A 1 9.961 4.008 -3.788 1.00 0.00 O ATOM 5 CB CYS A 1 11.064 1.796 -1.475 1.00 0.00 C ATOM 6 SG CYS A 1 11.661 3.424 -0.951 1.00 0.00 S ATOM 0 H1 CYS A 1 11.855 1.123 -4.396 1.00 0.00 H new ATOM 0 H2 CYS A 1 11.594 2.799 -4.481 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.609 2.158 -3.280 1.00 0.00 H new ATOM 0 HA CYS A 1 10.038 0.943 -3.163 1.00 0.00 H new ATOM 0 HB2 CYS A 1 10.252 1.470 -0.824 1.00 0.00 H new ATOM 0 HB3 CYS A 1 11.862 1.060 -1.382 1.00 0.00 H new ATOM 13 N LYS A 2 8.495 3.011 -2.490 1.00 0.00 N ATOM 14 CA LYS A 2 7.534 4.133 -2.622 1.00 0.00 C ATOM 15 C LYS A 2 7.250 4.743 -1.255 1.00 0.00 C ATOM 16 O LYS A 2 7.768 4.314 -0.253 1.00 0.00 O ATOM 17 CB LYS A 2 6.236 3.602 -3.212 1.00 0.00 C ATOM 18 CG LYS A 2 6.554 2.689 -4.394 1.00 0.00 C ATOM 19 CD LYS A 2 7.381 3.444 -5.439 1.00 0.00 C ATOM 20 CE LYS A 2 8.465 2.518 -5.999 1.00 0.00 C ATOM 21 NZ LYS A 2 7.848 1.557 -6.956 1.00 0.00 N ATOM 0 H LYS A 2 8.180 2.239 -1.903 1.00 0.00 H new ATOM 0 HA LYS A 2 7.959 4.898 -3.271 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.677 3.053 -2.454 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.605 4.430 -3.537 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.103 1.813 -4.049 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.629 2.328 -4.843 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.736 3.795 -6.244 1.00 0.00 H new ATOM 0 HD3 LYS A 2 7.838 4.326 -4.989 1.00 0.00 H new ATOM 0 HE2 LYS A 2 9.236 3.103 -6.500 1.00 0.00 H new ATOM 0 HE3 LYS A 2 8.952 1.978 -5.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.463 1.453 -7.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.732 0.633 -6.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.918 1.914 -7.255 1.00 0.00 H new ATOM 35 N GLY A 3 6.423 5.740 -1.207 1.00 0.00 N ATOM 36 CA GLY A 3 6.103 6.377 0.102 1.00 0.00 C ATOM 37 C GLY A 3 4.592 6.343 0.325 1.00 0.00 C ATOM 38 O GLY A 3 3.826 6.132 -0.592 1.00 0.00 O ATOM 0 H GLY A 3 5.951 6.146 -2.015 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.613 5.852 0.909 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.461 7.406 0.116 1.00 0.00 H new ATOM 42 N LYS A 4 4.155 6.549 1.538 1.00 0.00 N ATOM 43 CA LYS A 4 2.693 6.528 1.808 1.00 0.00 C ATOM 44 C LYS A 4 1.970 7.322 0.728 1.00 0.00 C ATOM 45 O LYS A 4 2.549 8.151 0.055 1.00 0.00 O ATOM 46 CB LYS A 4 2.408 7.162 3.167 1.00 0.00 C ATOM 47 CG LYS A 4 1.363 6.328 3.904 1.00 0.00 C ATOM 48 CD LYS A 4 0.122 7.181 4.174 1.00 0.00 C ATOM 49 CE LYS A 4 0.529 8.466 4.897 1.00 0.00 C ATOM 50 NZ LYS A 4 0.109 9.646 4.089 1.00 0.00 N ATOM 0 H LYS A 4 4.746 6.730 2.349 1.00 0.00 H new ATOM 0 HA LYS A 4 2.344 5.496 1.808 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.325 7.219 3.754 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.049 8.183 3.037 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.094 5.455 3.309 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.774 5.959 4.844 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.377 7.422 3.235 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -0.591 6.622 4.779 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.066 8.503 5.883 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.608 8.483 5.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.634 10.487 4.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.310 9.468 3.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.911 9.808 4.215 1.00 0.00 H new ATOM 64 N GLY A 5 0.707 7.070 0.556 1.00 0.00 N ATOM 65 CA GLY A 5 -0.060 7.805 -0.486 1.00 0.00 C ATOM 66 C GLY A 5 0.019 7.028 -1.797 1.00 0.00 C ATOM 67 O GLY A 5 -0.921 6.993 -2.567 1.00 0.00 O ATOM 0 H GLY A 5 0.170 6.387 1.091 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.099 7.920 -0.178 1.00 0.00 H new ATOM 0 HA3 GLY A 5 0.347 8.808 -0.617 1.00 0.00 H new ATOM 71 N ALA A 6 1.130 6.391 -2.051 1.00 0.00 N ATOM 72 CA ALA A 6 1.267 5.602 -3.304 1.00 0.00 C ATOM 73 C ALA A 6 0.416 4.343 -3.177 1.00 0.00 C ATOM 74 O ALA A 6 0.927 3.256 -2.997 1.00 0.00 O ATOM 75 CB ALA A 6 2.734 5.213 -3.509 1.00 0.00 C ATOM 0 H ALA A 6 1.949 6.384 -1.443 1.00 0.00 H new ATOM 0 HA ALA A 6 0.935 6.194 -4.157 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.832 4.635 -4.428 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.343 6.114 -3.581 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.073 4.613 -2.665 1.00 0.00 H new ATOM 81 N LYS A 7 -0.880 4.495 -3.244 1.00 0.00 N ATOM 82 CA LYS A 7 -1.794 3.328 -3.112 1.00 0.00 C ATOM 83 C LYS A 7 -1.171 2.085 -3.759 1.00 0.00 C ATOM 84 O LYS A 7 -0.326 2.184 -4.627 1.00 0.00 O ATOM 85 CB LYS A 7 -3.124 3.647 -3.790 1.00 0.00 C ATOM 86 CG LYS A 7 -2.907 3.751 -5.297 1.00 0.00 C ATOM 87 CD LYS A 7 -3.412 5.107 -5.796 1.00 0.00 C ATOM 88 CE LYS A 7 -4.781 4.931 -6.456 1.00 0.00 C ATOM 89 NZ LYS A 7 -5.715 4.271 -5.500 1.00 0.00 N ATOM 0 H LYS A 7 -1.348 5.390 -3.386 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.959 3.126 -2.054 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.855 2.869 -3.569 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.528 4.583 -3.403 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.848 3.637 -5.531 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.435 2.945 -5.807 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.485 5.808 -4.965 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.705 5.530 -6.509 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.178 5.900 -6.758 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.686 4.330 -7.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.696 4.450 -5.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.537 3.246 -5.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.564 4.655 -4.546 1.00 0.00 H new ATOM 103 N CYS A 8 -1.576 0.913 -3.343 1.00 0.00 N ATOM 104 CA CYS A 8 -0.995 -0.325 -3.936 1.00 0.00 C ATOM 105 C CYS A 8 -2.138 -1.317 -4.208 1.00 0.00 C ATOM 106 O CYS A 8 -3.292 -1.014 -3.984 1.00 0.00 O ATOM 107 CB CYS A 8 0.071 -0.888 -2.952 1.00 0.00 C ATOM 108 SG CYS A 8 -0.276 -2.596 -2.427 1.00 0.00 S ATOM 0 H CYS A 8 -2.281 0.761 -2.621 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.497 -0.129 -4.885 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.051 -0.852 -3.428 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.120 -0.246 -2.072 1.00 0.00 H new ATOM 113 N SER A 9 -1.834 -2.495 -4.682 1.00 0.00 N ATOM 114 CA SER A 9 -2.910 -3.485 -4.957 1.00 0.00 C ATOM 115 C SER A 9 -3.127 -4.348 -3.720 1.00 0.00 C ATOM 116 O SER A 9 -4.184 -4.345 -3.121 1.00 0.00 O ATOM 117 CB SER A 9 -2.492 -4.375 -6.126 1.00 0.00 C ATOM 118 OG SER A 9 -3.384 -4.172 -7.214 1.00 0.00 O ATOM 0 H SER A 9 -0.887 -2.813 -4.890 1.00 0.00 H new ATOM 0 HA SER A 9 -3.833 -2.962 -5.207 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.471 -4.141 -6.429 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.502 -5.422 -5.823 1.00 0.00 H new ATOM 0 HG SER A 9 -3.117 -4.741 -7.966 1.00 0.00 H new ATOM 124 N ARG A 10 -2.131 -5.074 -3.331 1.00 0.00 N ATOM 125 CA ARG A 10 -2.264 -5.933 -2.123 1.00 0.00 C ATOM 126 C ARG A 10 -1.085 -6.905 -2.042 1.00 0.00 C ATOM 127 O ARG A 10 -1.084 -7.949 -2.665 1.00 0.00 O ATOM 128 CB ARG A 10 -3.572 -6.723 -2.196 1.00 0.00 C ATOM 129 CG ARG A 10 -4.487 -6.293 -1.049 1.00 0.00 C ATOM 130 CD ARG A 10 -5.468 -7.420 -0.726 1.00 0.00 C ATOM 131 NE ARG A 10 -6.859 -6.890 -0.779 1.00 0.00 N ATOM 132 CZ ARG A 10 -7.873 -7.711 -0.819 1.00 0.00 C ATOM 133 NH1 ARG A 10 -7.676 -9.001 -0.807 1.00 0.00 N ATOM 134 NH2 ARG A 10 -9.089 -7.239 -0.874 1.00 0.00 N ATOM 0 H ARG A 10 -1.224 -5.114 -3.795 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.269 -5.301 -1.235 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.063 -6.548 -3.153 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.369 -7.792 -2.133 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.893 -6.051 -0.168 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.032 -5.390 -1.324 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.350 -8.236 -1.439 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.259 -7.828 0.263 1.00 0.00 H new ATOM 0 HE ARG A 10 -7.020 -5.883 -0.784 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.727 -9.372 -0.766 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.471 -9.639 -0.838 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -9.245 -6.231 -0.886 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -9.883 -7.878 -0.905 1.00 0.00 H new ATOM 148 N LEU A 11 -0.085 -6.565 -1.278 1.00 0.00 N ATOM 149 CA LEU A 11 1.100 -7.460 -1.143 1.00 0.00 C ATOM 150 C LEU A 11 2.004 -7.300 -2.366 1.00 0.00 C ATOM 151 O LEU A 11 2.347 -8.257 -3.029 1.00 0.00 O ATOM 152 CB LEU A 11 0.642 -8.916 -1.020 1.00 0.00 C ATOM 153 CG LEU A 11 1.262 -9.528 0.236 1.00 0.00 C ATOM 154 CD1 LEU A 11 0.181 -9.728 1.300 1.00 0.00 C ATOM 155 CD2 LEU A 11 1.892 -10.879 -0.111 1.00 0.00 C ATOM 0 H LEU A 11 -0.036 -5.701 -0.738 1.00 0.00 H new ATOM 0 HA LEU A 11 1.657 -7.188 -0.246 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.446 -8.965 -0.965 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.943 -9.481 -1.902 1.00 0.00 H new ATOM 0 HG LEU A 11 2.029 -8.857 0.622 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.627 -10.164 2.194 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.266 -8.766 1.550 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.589 -10.397 0.915 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.334 -11.315 0.785 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.125 -11.549 -0.500 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.666 -10.737 -0.865 1.00 0.00 H new ATOM 167 N MET A 12 2.401 -6.091 -2.657 1.00 0.00 N ATOM 168 CA MET A 12 3.293 -5.854 -3.824 1.00 0.00 C ATOM 169 C MET A 12 4.689 -5.497 -3.311 1.00 0.00 C ATOM 170 O MET A 12 5.672 -5.589 -4.020 1.00 0.00 O ATOM 171 CB MET A 12 2.745 -4.695 -4.661 1.00 0.00 C ATOM 172 CG MET A 12 1.781 -5.237 -5.719 1.00 0.00 C ATOM 173 SD MET A 12 2.380 -4.784 -7.365 1.00 0.00 S ATOM 174 CE MET A 12 3.711 -6.005 -7.468 1.00 0.00 C ATOM 0 H MET A 12 2.144 -5.254 -2.133 1.00 0.00 H new ATOM 0 HA MET A 12 3.341 -6.750 -4.442 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.231 -3.980 -4.018 1.00 0.00 H new ATOM 0 HB3 MET A 12 3.565 -4.160 -5.141 1.00 0.00 H new ATOM 0 HG2 MET A 12 1.702 -6.321 -5.634 1.00 0.00 H new ATOM 0 HG3 MET A 12 0.782 -4.831 -5.559 1.00 0.00 H new ATOM 0 HE1 MET A 12 4.214 -5.915 -8.431 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.428 -5.830 -6.666 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.294 -7.007 -7.369 1.00 0.00 H new ATOM 184 N TYR A 13 4.779 -5.094 -2.073 1.00 0.00 N ATOM 185 CA TYR A 13 6.104 -4.732 -1.491 1.00 0.00 C ATOM 186 C TYR A 13 6.722 -3.576 -2.277 1.00 0.00 C ATOM 187 O TYR A 13 7.574 -3.769 -3.121 1.00 0.00 O ATOM 188 CB TYR A 13 7.037 -5.943 -1.552 1.00 0.00 C ATOM 189 CG TYR A 13 6.549 -7.005 -0.600 1.00 0.00 C ATOM 190 CD1 TYR A 13 6.844 -6.910 0.764 1.00 0.00 C ATOM 191 CD2 TYR A 13 5.810 -8.087 -1.085 1.00 0.00 C ATOM 192 CE1 TYR A 13 6.397 -7.901 1.646 1.00 0.00 C ATOM 193 CE2 TYR A 13 5.363 -9.078 -0.205 1.00 0.00 C ATOM 194 CZ TYR A 13 5.655 -8.985 1.161 1.00 0.00 C ATOM 195 OH TYR A 13 5.218 -9.963 2.028 1.00 0.00 O ATOM 0 H TYR A 13 3.988 -4.999 -1.436 1.00 0.00 H new ATOM 0 HA TYR A 13 5.966 -4.427 -0.454 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.071 -6.338 -2.567 1.00 0.00 H new ATOM 0 HB3 TYR A 13 8.053 -5.646 -1.292 1.00 0.00 H new ATOM 0 HD1 TYR A 13 7.416 -6.073 1.136 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.584 -8.158 -2.139 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.624 -7.830 2.699 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.792 -9.915 -0.579 1.00 0.00 H new ATOM 0 HH TYR A 13 4.717 -10.642 1.530 1.00 0.00 H new ATOM 205 N ASP A 14 6.308 -2.372 -1.997 1.00 0.00 N ATOM 206 CA ASP A 14 6.879 -1.204 -2.716 1.00 0.00 C ATOM 207 C ASP A 14 6.968 -0.015 -1.760 1.00 0.00 C ATOM 208 O ASP A 14 7.910 0.747 -1.794 1.00 0.00 O ATOM 209 CB ASP A 14 5.986 -0.834 -3.895 1.00 0.00 C ATOM 210 CG ASP A 14 6.387 -1.653 -5.123 1.00 0.00 C ATOM 211 OD1 ASP A 14 7.454 -1.397 -5.658 1.00 0.00 O ATOM 212 OD2 ASP A 14 5.624 -2.521 -5.508 1.00 0.00 O ATOM 0 H ASP A 14 5.598 -2.148 -1.300 1.00 0.00 H new ATOM 0 HA ASP A 14 7.873 -1.460 -3.083 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.942 -1.022 -3.646 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.075 0.231 -4.111 1.00 0.00 H new ATOM 217 N CYS A 15 5.998 0.149 -0.900 1.00 0.00 N ATOM 218 CA CYS A 15 6.051 1.295 0.056 1.00 0.00 C ATOM 219 C CYS A 15 7.293 1.158 0.907 1.00 0.00 C ATOM 220 O CYS A 15 7.552 0.143 1.523 1.00 0.00 O ATOM 221 CB CYS A 15 4.814 1.327 0.961 1.00 0.00 C ATOM 222 SG CYS A 15 3.342 0.763 0.064 1.00 0.00 S ATOM 0 H CYS A 15 5.179 -0.454 -0.818 1.00 0.00 H new ATOM 0 HA CYS A 15 6.074 2.224 -0.513 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.979 0.693 1.832 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.654 2.340 1.330 1.00 0.00 H new ATOM 227 N CYS A 16 8.066 2.187 0.921 1.00 0.00 N ATOM 228 CA CYS A 16 9.318 2.183 1.697 1.00 0.00 C ATOM 229 C CYS A 16 9.018 1.942 3.180 1.00 0.00 C ATOM 230 O CYS A 16 9.765 1.279 3.871 1.00 0.00 O ATOM 231 CB CYS A 16 9.984 3.536 1.513 1.00 0.00 C ATOM 232 SG CYS A 16 11.712 3.285 1.063 1.00 0.00 S ATOM 0 H CYS A 16 7.880 3.053 0.415 1.00 0.00 H new ATOM 0 HA CYS A 16 9.976 1.386 1.350 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.472 4.105 0.737 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.915 4.117 2.432 1.00 0.00 H new ATOM 237 N THR A 17 7.932 2.473 3.678 1.00 0.00 N ATOM 238 CA THR A 17 7.598 2.264 5.117 1.00 0.00 C ATOM 239 C THR A 17 6.410 1.308 5.232 1.00 0.00 C ATOM 240 O THR A 17 5.433 1.425 4.517 1.00 0.00 O ATOM 241 CB THR A 17 7.232 3.601 5.771 1.00 0.00 C ATOM 242 OG1 THR A 17 6.025 4.089 5.206 1.00 0.00 O ATOM 243 CG2 THR A 17 8.355 4.614 5.541 1.00 0.00 C ATOM 0 H THR A 17 7.265 3.039 3.153 1.00 0.00 H new ATOM 0 HA THR A 17 8.465 1.840 5.624 1.00 0.00 H new ATOM 0 HB THR A 17 7.097 3.454 6.843 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.790 4.943 5.625 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.090 5.563 6.008 1.00 0.00 H new ATOM 0 HG22 THR A 17 9.279 4.239 5.981 1.00 0.00 H new ATOM 0 HG23 THR A 17 8.497 4.763 4.471 1.00 0.00 H new ATOM 251 N GLY A 18 6.483 0.368 6.133 1.00 0.00 N ATOM 252 CA GLY A 18 5.356 -0.593 6.306 1.00 0.00 C ATOM 253 C GLY A 18 4.977 -1.198 4.952 1.00 0.00 C ATOM 254 O GLY A 18 5.800 -1.341 4.068 1.00 0.00 O ATOM 0 H GLY A 18 7.276 0.223 6.758 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.643 -1.383 7.000 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.496 -0.084 6.741 1.00 0.00 H new ATOM 258 N SER A 19 3.733 -1.556 4.787 1.00 0.00 N ATOM 259 CA SER A 19 3.291 -2.154 3.499 1.00 0.00 C ATOM 260 C SER A 19 1.988 -1.490 3.049 1.00 0.00 C ATOM 261 O SER A 19 1.616 -0.441 3.536 1.00 0.00 O ATOM 262 CB SER A 19 3.057 -3.653 3.688 1.00 0.00 C ATOM 263 OG SER A 19 3.545 -4.049 4.963 1.00 0.00 O ATOM 0 H SER A 19 3.003 -1.459 5.492 1.00 0.00 H new ATOM 0 HA SER A 19 4.060 -1.997 2.743 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.994 -3.880 3.607 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.563 -4.213 2.902 1.00 0.00 H new ATOM 0 HG SER A 19 3.394 -5.009 5.087 1.00 0.00 H new ATOM 269 N CYS A 20 1.296 -2.094 2.124 1.00 0.00 N ATOM 270 CA CYS A 20 0.017 -1.507 1.639 1.00 0.00 C ATOM 271 C CYS A 20 -0.981 -1.410 2.794 1.00 0.00 C ATOM 272 O CYS A 20 -1.521 -2.402 3.242 1.00 0.00 O ATOM 273 CB CYS A 20 -0.571 -2.415 0.561 1.00 0.00 C ATOM 274 SG CYS A 20 0.694 -2.798 -0.670 1.00 0.00 S ATOM 0 H CYS A 20 1.563 -2.973 1.681 1.00 0.00 H new ATOM 0 HA CYS A 20 0.209 -0.513 1.236 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.944 -3.335 1.011 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.420 -1.926 0.084 1.00 0.00 H new ATOM 279 N ARG A 21 -1.245 -0.227 3.274 1.00 0.00 N ATOM 280 CA ARG A 21 -2.221 -0.085 4.387 1.00 0.00 C ATOM 281 C ARG A 21 -3.586 0.290 3.809 1.00 0.00 C ATOM 282 O ARG A 21 -3.689 1.099 2.908 1.00 0.00 O ATOM 283 CB ARG A 21 -1.754 1.003 5.351 1.00 0.00 C ATOM 284 CG ARG A 21 -2.040 0.566 6.788 1.00 0.00 C ATOM 285 CD ARG A 21 -3.399 1.110 7.222 1.00 0.00 C ATOM 286 NE ARG A 21 -3.212 2.095 8.325 1.00 0.00 N ATOM 287 CZ ARG A 21 -4.180 2.907 8.648 1.00 0.00 C ATOM 288 NH1 ARG A 21 -5.316 2.864 8.006 1.00 0.00 N ATOM 289 NH2 ARG A 21 -4.014 3.768 9.616 1.00 0.00 N ATOM 0 H ARG A 21 -0.828 0.644 2.945 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.297 -1.028 4.928 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.687 1.186 5.221 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.267 1.940 5.135 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.032 -0.522 6.857 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.259 0.934 7.454 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.899 1.584 6.378 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.040 0.293 7.554 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.325 2.134 8.828 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.449 2.194 7.249 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.071 3.501 8.262 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.127 3.805 10.119 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.771 4.403 9.869 1.00 0.00 H new ATOM 303 N SER A 22 -4.631 -0.299 4.313 1.00 0.00 N ATOM 304 CA SER A 22 -5.991 0.016 3.787 1.00 0.00 C ATOM 305 C SER A 22 -5.990 -0.131 2.262 1.00 0.00 C ATOM 306 O SER A 22 -6.835 0.412 1.575 1.00 0.00 O ATOM 307 CB SER A 22 -6.366 1.452 4.164 1.00 0.00 C ATOM 308 OG SER A 22 -6.144 2.307 3.050 1.00 0.00 O ATOM 0 H SER A 22 -4.605 -0.986 5.067 1.00 0.00 H new ATOM 0 HA SER A 22 -6.718 -0.671 4.219 1.00 0.00 H new ATOM 0 HB2 SER A 22 -7.411 1.498 4.469 1.00 0.00 H new ATOM 0 HB3 SER A 22 -5.771 1.783 5.015 1.00 0.00 H new ATOM 0 HG SER A 22 -6.725 2.036 2.309 1.00 0.00 H new ATOM 314 N GLY A 23 -5.049 -0.863 1.727 1.00 0.00 N ATOM 315 CA GLY A 23 -4.988 -1.047 0.249 1.00 0.00 C ATOM 316 C GLY A 23 -4.053 -0.006 -0.363 1.00 0.00 C ATOM 317 O GLY A 23 -3.622 -0.135 -1.491 1.00 0.00 O ATOM 0 H GLY A 23 -4.318 -1.343 2.252 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.635 -2.051 0.012 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.985 -0.951 -0.180 1.00 0.00 H new ATOM 321 N LYS A 24 -3.742 1.033 0.363 1.00 0.00 N ATOM 322 CA LYS A 24 -2.845 2.073 -0.202 1.00 0.00 C ATOM 323 C LYS A 24 -1.454 1.973 0.434 1.00 0.00 C ATOM 324 O LYS A 24 -1.239 1.208 1.349 1.00 0.00 O ATOM 325 CB LYS A 24 -3.432 3.458 0.078 1.00 0.00 C ATOM 326 CG LYS A 24 -4.766 3.603 -0.655 1.00 0.00 C ATOM 327 CD LYS A 24 -5.574 4.734 -0.016 1.00 0.00 C ATOM 328 CE LYS A 24 -6.936 4.847 -0.705 1.00 0.00 C ATOM 329 NZ LYS A 24 -7.919 5.444 0.243 1.00 0.00 N ATOM 0 H LYS A 24 -4.068 1.204 1.314 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.757 1.920 -1.278 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.577 3.594 1.150 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.738 4.232 -0.250 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.593 3.815 -1.710 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.325 2.668 -0.605 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.709 4.541 1.048 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.032 5.676 -0.103 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.854 5.465 -1.599 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.276 3.863 -1.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.846 5.522 -0.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.003 4.837 1.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.595 6.390 0.530 1.00 0.00 H new ATOM 343 N CYS A 25 -0.505 2.742 -0.037 1.00 0.00 N ATOM 344 CA CYS A 25 0.858 2.678 0.561 1.00 0.00 C ATOM 345 C CYS A 25 0.828 3.355 1.928 1.00 0.00 C ATOM 346 O CYS A 25 -0.071 4.115 2.229 1.00 0.00 O ATOM 347 CB CYS A 25 1.865 3.418 -0.327 1.00 0.00 C ATOM 348 SG CYS A 25 2.914 2.249 -1.240 1.00 0.00 S ATOM 0 H CYS A 25 -0.616 3.406 -0.804 1.00 0.00 H new ATOM 0 HA CYS A 25 1.157 1.634 0.652 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.333 4.059 -1.030 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.488 4.067 0.288 1.00 0.00 H new