USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 225 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 6 SER OG : rot -79:sc= 0.846 USER MOD Set 1.2: A 7 LYS NZ :NH3+ 140:sc= 1.07 (180deg=-0.0915) USER MOD Set 1.3: A 10 TYR OH : rot -59:sc= 0.441 USER MOD Single : A 2 SER OG : rot 12:sc= -0.0124 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00232) USER MOD Single : A 16 GLN : amide:sc= -3.34! C(o=-3.3!,f=-4.9!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ -113:sc= -2.27! (180deg=-4.47!) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.39 F(o=-1.5,f=-0.39) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0148) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 4.037 -1.163 -2.782 1.00 1.00 N ATOM 20 CA SER A 2 4.781 -2.449 -2.995 1.00 1.00 C ATOM 21 C SER A 2 6.287 -2.312 -2.791 1.00 1.00 C ATOM 22 O SER A 2 6.925 -1.505 -3.441 1.00 1.00 O ATOM 23 CB SER A 2 4.506 -2.947 -4.426 1.00 1.00 C ATOM 24 OG SER A 2 3.098 -3.128 -4.495 1.00 1.00 O ATOM 0 HA SER A 2 4.424 -3.160 -2.250 1.00 1.00 H new ATOM 0 HB2 SER A 2 4.846 -2.223 -5.167 1.00 1.00 H new ATOM 0 HB3 SER A 2 5.033 -3.880 -4.626 1.00 1.00 H new ATOM 0 HG SER A 2 2.677 -2.719 -3.710 1.00 1.00 H new ATOM 30 N CYS A 3 6.797 -3.110 -1.886 1.00 1.00 N ATOM 31 CA CYS A 3 8.272 -3.064 -1.600 1.00 1.00 C ATOM 32 C CYS A 3 8.858 -4.464 -1.813 1.00 1.00 C ATOM 33 O CYS A 3 8.148 -5.359 -2.226 1.00 1.00 O ATOM 34 CB CYS A 3 8.454 -2.595 -0.158 1.00 1.00 C ATOM 35 SG CYS A 3 7.594 -3.617 1.038 1.00 1.00 S ATOM 0 H CYS A 3 6.266 -3.786 -1.336 1.00 1.00 H new ATOM 0 HA CYS A 3 8.791 -2.374 -2.266 1.00 1.00 H new ATOM 0 HB2 CYS A 3 9.517 -2.585 0.081 1.00 1.00 H new ATOM 0 HB3 CYS A 3 8.098 -1.568 -0.070 1.00 1.00 H new ATOM 40 N THR A 4 10.130 -4.624 -1.530 1.00 1.00 N ATOM 41 CA THR A 4 10.781 -5.961 -1.713 1.00 1.00 C ATOM 42 C THR A 4 11.297 -6.526 -0.385 1.00 1.00 C ATOM 43 O THR A 4 11.080 -7.683 -0.078 1.00 1.00 O ATOM 44 CB THR A 4 11.946 -5.793 -2.707 1.00 1.00 C ATOM 45 OG1 THR A 4 11.339 -5.259 -3.876 1.00 1.00 O ATOM 46 CG2 THR A 4 12.522 -7.157 -3.144 1.00 1.00 C ATOM 0 H THR A 4 10.744 -3.888 -1.181 1.00 1.00 H new ATOM 0 HA THR A 4 10.045 -6.668 -2.097 1.00 1.00 H new ATOM 0 HB THR A 4 12.736 -5.191 -2.258 1.00 1.00 H new ATOM 0 HG1 THR A 4 12.022 -5.120 -4.565 1.00 1.00 H new ATOM 0 HG21 THR A 4 13.342 -6.998 -3.845 1.00 1.00 H new ATOM 0 HG22 THR A 4 12.891 -7.693 -2.270 1.00 1.00 H new ATOM 0 HG23 THR A 4 11.741 -7.744 -3.627 1.00 1.00 H new ATOM 54 N GLY A 5 11.961 -5.683 0.347 1.00 1.00 N ATOM 55 CA GLY A 5 12.522 -6.094 1.672 1.00 1.00 C ATOM 56 C GLY A 5 12.490 -4.940 2.676 1.00 1.00 C ATOM 57 O GLY A 5 12.004 -3.868 2.382 1.00 1.00 O ATOM 0 H GLY A 5 12.145 -4.714 0.087 1.00 1.00 H new ATOM 0 HA2 GLY A 5 11.951 -6.935 2.065 1.00 1.00 H new ATOM 0 HA3 GLY A 5 13.548 -6.437 1.543 1.00 1.00 H new ATOM 61 N SER A 6 13.009 -5.205 3.850 1.00 1.00 N ATOM 62 CA SER A 6 13.054 -4.167 4.930 1.00 1.00 C ATOM 63 C SER A 6 13.817 -2.959 4.351 1.00 1.00 C ATOM 64 O SER A 6 13.403 -1.825 4.487 1.00 1.00 O ATOM 65 CB SER A 6 13.785 -4.762 6.143 1.00 1.00 C ATOM 66 OG SER A 6 13.832 -3.702 7.088 1.00 1.00 O ATOM 0 H SER A 6 13.408 -6.107 4.110 1.00 1.00 H new ATOM 0 HA SER A 6 12.061 -3.854 5.254 1.00 1.00 H new ATOM 0 HB2 SER A 6 13.253 -5.626 6.542 1.00 1.00 H new ATOM 0 HB3 SER A 6 14.786 -5.100 5.876 1.00 1.00 H new ATOM 0 HG SER A 6 14.556 -3.085 6.852 1.00 1.00 H new ATOM 72 N LYS A 7 14.924 -3.286 3.724 1.00 1.00 N ATOM 73 CA LYS A 7 15.829 -2.283 3.072 1.00 1.00 C ATOM 74 C LYS A 7 15.007 -1.361 2.150 1.00 1.00 C ATOM 75 O LYS A 7 15.233 -0.171 2.065 1.00 1.00 O ATOM 76 CB LYS A 7 16.894 -2.998 2.214 1.00 1.00 C ATOM 77 CG LYS A 7 17.597 -4.201 2.909 1.00 1.00 C ATOM 78 CD LYS A 7 18.371 -3.834 4.200 1.00 1.00 C ATOM 79 CE LYS A 7 17.446 -3.822 5.432 1.00 1.00 C ATOM 80 NZ LYS A 7 18.269 -3.711 6.670 1.00 1.00 N ATOM 0 H LYS A 7 15.250 -4.249 3.635 1.00 1.00 H new ATOM 0 HA LYS A 7 16.315 -1.702 3.855 1.00 1.00 H new ATOM 0 HB2 LYS A 7 16.423 -3.352 1.297 1.00 1.00 H new ATOM 0 HB3 LYS A 7 17.653 -2.271 1.923 1.00 1.00 H new ATOM 0 HG2 LYS A 7 16.847 -4.953 3.152 1.00 1.00 H new ATOM 0 HG3 LYS A 7 18.290 -4.658 2.203 1.00 1.00 H new ATOM 0 HD2 LYS A 7 19.178 -4.550 4.357 1.00 1.00 H new ATOM 0 HD3 LYS A 7 18.833 -2.854 4.082 1.00 1.00 H new ATOM 0 HE2 LYS A 7 16.750 -2.986 5.369 1.00 1.00 H new ATOM 0 HE3 LYS A 7 16.848 -4.733 5.460 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 17.800 -3.070 7.342 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 18.373 -4.651 7.103 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 19.208 -3.334 6.430 1.00 1.00 H new ATOM 94 N ASP A 8 14.066 -1.976 1.480 1.00 1.00 N ATOM 95 CA ASP A 8 13.160 -1.258 0.529 1.00 1.00 C ATOM 96 C ASP A 8 12.227 -0.348 1.341 1.00 1.00 C ATOM 97 O ASP A 8 12.017 0.788 1.015 1.00 1.00 O ATOM 98 CB ASP A 8 12.347 -2.312 -0.231 1.00 1.00 C ATOM 99 CG ASP A 8 11.622 -1.727 -1.457 1.00 1.00 C ATOM 100 OD1 ASP A 8 10.861 -0.789 -1.265 1.00 1.00 O ATOM 101 OD2 ASP A 8 11.864 -2.259 -2.525 1.00 1.00 O ATOM 0 H ASP A 8 13.882 -2.977 1.555 1.00 1.00 H new ATOM 0 HA ASP A 8 13.724 -0.650 -0.178 1.00 1.00 H new ATOM 0 HB2 ASP A 8 13.010 -3.114 -0.554 1.00 1.00 H new ATOM 0 HB3 ASP A 8 11.614 -2.756 0.443 1.00 1.00 H new ATOM 106 N CYS A 9 11.708 -0.933 2.386 1.00 1.00 N ATOM 107 CA CYS A 9 10.769 -0.214 3.306 1.00 1.00 C ATOM 108 C CYS A 9 11.455 0.868 4.152 1.00 1.00 C ATOM 109 O CYS A 9 10.787 1.632 4.830 1.00 1.00 O ATOM 110 CB CYS A 9 10.118 -1.291 4.183 1.00 1.00 C ATOM 111 SG CYS A 9 8.746 -0.830 5.267 1.00 1.00 S ATOM 0 H CYS A 9 11.897 -1.900 2.649 1.00 1.00 H new ATOM 0 HA CYS A 9 10.026 0.332 2.724 1.00 1.00 H new ATOM 0 HB2 CYS A 9 9.764 -2.083 3.523 1.00 1.00 H new ATOM 0 HB3 CYS A 9 10.900 -1.723 4.808 1.00 1.00 H new ATOM 116 N TYR A 10 12.766 0.927 4.085 1.00 1.00 N ATOM 117 CA TYR A 10 13.550 1.946 4.849 1.00 1.00 C ATOM 118 C TYR A 10 13.379 3.375 4.309 1.00 1.00 C ATOM 119 O TYR A 10 13.429 4.322 5.067 1.00 1.00 O ATOM 120 CB TYR A 10 15.026 1.574 4.804 1.00 1.00 C ATOM 121 CG TYR A 10 15.415 0.512 5.863 1.00 1.00 C ATOM 122 CD1 TYR A 10 14.491 -0.116 6.676 1.00 1.00 C ATOM 123 CD2 TYR A 10 16.750 0.197 6.020 1.00 1.00 C ATOM 124 CE1 TYR A 10 14.895 -1.041 7.612 1.00 1.00 C ATOM 125 CE2 TYR A 10 17.155 -0.715 6.955 1.00 1.00 C ATOM 126 CZ TYR A 10 16.230 -1.346 7.760 1.00 1.00 C ATOM 127 OH TYR A 10 16.624 -2.274 8.704 1.00 1.00 O ATOM 0 H TYR A 10 13.335 0.297 3.520 1.00 1.00 H new ATOM 0 HA TYR A 10 13.168 1.941 5.870 1.00 1.00 H new ATOM 0 HB2 TYR A 10 15.270 1.195 3.811 1.00 1.00 H new ATOM 0 HB3 TYR A 10 15.626 2.471 4.959 1.00 1.00 H new ATOM 0 HD1 TYR A 10 13.442 0.121 6.576 1.00 1.00 H new ATOM 0 HD2 TYR A 10 17.487 0.679 5.394 1.00 1.00 H new ATOM 0 HE1 TYR A 10 14.161 -1.531 8.234 1.00 1.00 H new ATOM 0 HE2 TYR A 10 18.205 -0.942 7.064 1.00 1.00 H new ATOM 0 HH TYR A 10 16.330 -1.982 9.592 1.00 1.00 H new ATOM 137 N ALA A 11 13.194 3.492 3.021 1.00 1.00 N ATOM 138 CA ALA A 11 13.017 4.841 2.398 1.00 1.00 C ATOM 139 C ALA A 11 11.694 5.510 2.860 1.00 1.00 C ATOM 140 O ALA A 11 11.723 6.668 3.228 1.00 1.00 O ATOM 141 CB ALA A 11 13.030 4.679 0.862 1.00 1.00 C ATOM 0 H ALA A 11 13.157 2.709 2.369 1.00 1.00 H new ATOM 0 HA ALA A 11 13.834 5.489 2.714 1.00 1.00 H new ATOM 0 HB1 ALA A 11 12.902 5.654 0.392 1.00 1.00 H new ATOM 0 HB2 ALA A 11 13.981 4.248 0.550 1.00 1.00 H new ATOM 0 HB3 ALA A 11 12.216 4.020 0.559 1.00 1.00 H new ATOM 147 N PRO A 12 10.580 4.802 2.848 1.00 1.00 N ATOM 148 CA PRO A 12 9.282 5.353 3.310 1.00 1.00 C ATOM 149 C PRO A 12 9.443 5.419 4.824 1.00 1.00 C ATOM 150 O PRO A 12 9.162 6.446 5.400 1.00 1.00 O ATOM 151 CB PRO A 12 8.235 4.357 2.816 1.00 1.00 C ATOM 152 CG PRO A 12 8.989 3.028 2.904 1.00 1.00 C ATOM 153 CD PRO A 12 10.416 3.389 2.413 1.00 1.00 C ATOM 0 HA PRO A 12 8.986 6.338 2.950 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.342 4.361 3.441 1.00 1.00 H new ATOM 0 HB3 PRO A 12 7.913 4.576 1.798 1.00 1.00 H new ATOM 0 HG2 PRO A 12 9.001 2.640 3.922 1.00 1.00 H new ATOM 0 HG3 PRO A 12 8.530 2.264 2.277 1.00 1.00 H new ATOM 0 HD2 PRO A 12 11.171 2.741 2.858 1.00 1.00 H new ATOM 0 HD3 PRO A 12 10.507 3.288 1.332 1.00 1.00 H new ATOM 161 N CYS A 13 9.885 4.327 5.412 1.00 1.00 N ATOM 162 CA CYS A 13 10.095 4.284 6.918 1.00 1.00 C ATOM 163 C CYS A 13 10.658 5.622 7.416 1.00 1.00 C ATOM 164 O CYS A 13 10.159 6.278 8.317 1.00 1.00 O ATOM 165 CB CYS A 13 11.077 3.171 7.208 1.00 1.00 C ATOM 166 SG CYS A 13 12.012 3.054 8.754 1.00 1.00 S ATOM 0 H CYS A 13 10.112 3.461 4.923 1.00 1.00 H new ATOM 0 HA CYS A 13 9.148 4.107 7.429 1.00 1.00 H new ATOM 0 HB2 CYS A 13 10.523 2.237 7.111 1.00 1.00 H new ATOM 0 HB3 CYS A 13 11.812 3.190 6.403 1.00 1.00 H new ATOM 171 N ARG A 14 11.730 5.936 6.743 1.00 1.00 N ATOM 172 CA ARG A 14 12.495 7.191 6.995 1.00 1.00 C ATOM 173 C ARG A 14 11.559 8.378 6.736 1.00 1.00 C ATOM 174 O ARG A 14 11.339 9.174 7.629 1.00 1.00 O ATOM 175 CB ARG A 14 13.689 7.217 6.061 1.00 1.00 C ATOM 176 CG ARG A 14 14.528 8.428 6.248 1.00 1.00 C ATOM 177 CD ARG A 14 15.755 8.376 5.323 1.00 1.00 C ATOM 178 NE ARG A 14 16.557 9.614 5.555 1.00 1.00 N ATOM 179 CZ ARG A 14 17.787 9.527 5.987 1.00 1.00 C ATOM 180 NH1 ARG A 14 17.994 9.384 7.267 1.00 1.00 N ATOM 181 NH2 ARG A 14 18.764 9.589 5.124 1.00 1.00 N ATOM 0 H ARG A 14 12.121 5.353 6.003 1.00 1.00 H new ATOM 0 HA ARG A 14 12.856 7.245 8.022 1.00 1.00 H new ATOM 0 HB2 ARG A 14 14.297 6.328 6.228 1.00 1.00 H new ATOM 0 HB3 ARG A 14 13.341 7.176 5.029 1.00 1.00 H new ATOM 0 HG2 ARG A 14 13.941 9.322 6.035 1.00 1.00 H new ATOM 0 HG3 ARG A 14 14.850 8.498 7.287 1.00 1.00 H new ATOM 0 HD2 ARG A 14 16.353 7.489 5.532 1.00 1.00 H new ATOM 0 HD3 ARG A 14 15.444 8.312 4.280 1.00 1.00 H new ATOM 0 HE ARG A 14 16.144 10.529 5.376 1.00 1.00 H new ATOM 0 HH11 ARG A 14 17.203 9.342 7.910 1.00 1.00 H new ATOM 0 HH12 ARG A 14 18.947 9.314 7.625 1.00 1.00 H new ATOM 0 HH21 ARG A 14 18.561 9.704 4.131 1.00 1.00 H new ATOM 0 HH22 ARG A 14 19.731 9.523 5.442 1.00 1.00 H new ATOM 195 N LYS A 15 11.051 8.441 5.527 1.00 1.00 N ATOM 196 CA LYS A 15 10.112 9.536 5.111 1.00 1.00 C ATOM 197 C LYS A 15 9.118 9.876 6.239 1.00 1.00 C ATOM 198 O LYS A 15 9.026 11.022 6.637 1.00 1.00 O ATOM 199 CB LYS A 15 9.376 9.063 3.819 1.00 1.00 C ATOM 200 CG LYS A 15 8.518 10.175 3.132 1.00 1.00 C ATOM 201 CD LYS A 15 7.241 10.586 3.923 1.00 1.00 C ATOM 202 CE LYS A 15 6.324 9.372 4.187 1.00 1.00 C ATOM 203 NZ LYS A 15 5.127 9.805 4.964 1.00 1.00 N ATOM 0 H LYS A 15 11.253 7.763 4.793 1.00 1.00 H new ATOM 0 HA LYS A 15 10.666 10.452 4.907 1.00 1.00 H new ATOM 0 HB2 LYS A 15 10.115 8.696 3.106 1.00 1.00 H new ATOM 0 HB3 LYS A 15 8.729 8.222 4.069 1.00 1.00 H new ATOM 0 HG2 LYS A 15 9.140 11.058 2.987 1.00 1.00 H new ATOM 0 HG3 LYS A 15 8.221 9.828 2.142 1.00 1.00 H new ATOM 0 HD2 LYS A 15 7.529 11.039 4.872 1.00 1.00 H new ATOM 0 HD3 LYS A 15 6.692 11.343 3.362 1.00 1.00 H new ATOM 0 HE2 LYS A 15 6.014 8.926 3.242 1.00 1.00 H new ATOM 0 HE3 LYS A 15 6.869 8.605 4.738 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 4.529 8.979 5.169 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 5.432 10.242 5.857 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 4.584 10.496 4.408 1.00 1.00 H new ATOM 217 N GLN A 16 8.406 8.882 6.727 1.00 1.00 N ATOM 218 CA GLN A 16 7.421 9.147 7.820 1.00 1.00 C ATOM 219 C GLN A 16 8.048 9.479 9.164 1.00 1.00 C ATOM 220 O GLN A 16 7.768 10.520 9.728 1.00 1.00 O ATOM 221 CB GLN A 16 6.471 7.921 8.052 1.00 1.00 C ATOM 222 CG GLN A 16 7.171 6.549 8.017 1.00 1.00 C ATOM 223 CD GLN A 16 6.133 5.438 8.215 1.00 1.00 C ATOM 224 OE1 GLN A 16 5.124 5.606 8.873 1.00 1.00 O ATOM 225 NE2 GLN A 16 6.347 4.277 7.665 1.00 1.00 N ATOM 0 H GLN A 16 8.466 7.912 6.418 1.00 1.00 H new ATOM 0 HA GLN A 16 6.872 10.019 7.465 1.00 1.00 H new ATOM 0 HB2 GLN A 16 5.978 8.038 9.017 1.00 1.00 H new ATOM 0 HB3 GLN A 16 5.690 7.935 7.292 1.00 1.00 H new ATOM 0 HG2 GLN A 16 7.685 6.415 7.065 1.00 1.00 H new ATOM 0 HG3 GLN A 16 7.929 6.496 8.798 1.00 1.00 H new ATOM 0 HE21 GLN A 16 7.189 4.123 7.111 1.00 1.00 H new ATOM 0 HE22 GLN A 16 5.672 3.522 7.789 1.00 1.00 H new ATOM 234 N THR A 17 8.878 8.586 9.634 1.00 1.00 N ATOM 235 CA THR A 17 9.538 8.792 10.941 1.00 1.00 C ATOM 236 C THR A 17 11.002 8.350 11.018 1.00 1.00 C ATOM 237 O THR A 17 11.845 9.122 11.442 1.00 1.00 O ATOM 238 CB THR A 17 8.624 8.058 11.989 1.00 1.00 C ATOM 239 OG1 THR A 17 9.415 7.732 13.121 1.00 1.00 O ATOM 240 CG2 THR A 17 7.998 6.742 11.461 1.00 1.00 C ATOM 0 H THR A 17 9.124 7.718 9.159 1.00 1.00 H new ATOM 0 HA THR A 17 9.623 9.860 11.141 1.00 1.00 H new ATOM 0 HB THR A 17 7.806 8.739 12.222 1.00 1.00 H new ATOM 0 HG1 THR A 17 8.860 7.274 13.787 1.00 1.00 H new ATOM 0 HG21 THR A 17 7.381 6.294 12.240 1.00 1.00 H new ATOM 0 HG22 THR A 17 7.381 6.957 10.589 1.00 1.00 H new ATOM 0 HG23 THR A 17 8.791 6.048 11.182 1.00 1.00 H new ATOM 248 N GLY A 18 11.265 7.136 10.613 1.00 1.00 N ATOM 249 CA GLY A 18 12.663 6.603 10.659 1.00 1.00 C ATOM 250 C GLY A 18 12.673 5.443 11.643 1.00 1.00 C ATOM 251 O GLY A 18 13.293 5.498 12.689 1.00 1.00 O ATOM 0 H GLY A 18 10.569 6.485 10.250 1.00 1.00 H new ATOM 0 HA2 GLY A 18 12.980 6.271 9.670 1.00 1.00 H new ATOM 0 HA3 GLY A 18 13.360 7.380 10.973 1.00 1.00 H new ATOM 255 N CYS A 19 11.965 4.420 11.246 1.00 1.00 N ATOM 256 CA CYS A 19 11.842 3.177 12.064 1.00 1.00 C ATOM 257 C CYS A 19 13.205 2.435 12.062 1.00 1.00 C ATOM 258 O CYS A 19 14.065 2.764 11.265 1.00 1.00 O ATOM 259 CB CYS A 19 10.748 2.325 11.422 1.00 1.00 C ATOM 260 SG CYS A 19 11.213 1.557 9.850 1.00 1.00 S ATOM 0 H CYS A 19 11.453 4.393 10.364 1.00 1.00 H new ATOM 0 HA CYS A 19 11.581 3.394 13.100 1.00 1.00 H new ATOM 0 HB2 CYS A 19 10.459 1.541 12.122 1.00 1.00 H new ATOM 0 HB3 CYS A 19 9.869 2.948 11.260 1.00 1.00 H new ATOM 265 N PRO A 20 13.381 1.465 12.933 1.00 1.00 N ATOM 266 CA PRO A 20 14.650 0.701 13.062 1.00 1.00 C ATOM 267 C PRO A 20 14.655 -0.597 12.252 1.00 1.00 C ATOM 268 O PRO A 20 15.520 -0.801 11.422 1.00 1.00 O ATOM 269 CB PRO A 20 14.755 0.513 14.563 1.00 1.00 C ATOM 270 CG PRO A 20 13.271 0.267 15.000 1.00 1.00 C ATOM 271 CD PRO A 20 12.388 1.001 13.941 1.00 1.00 C ATOM 0 HA PRO A 20 15.519 1.211 12.646 1.00 1.00 H new ATOM 0 HB2 PRO A 20 15.395 -0.331 14.819 1.00 1.00 H new ATOM 0 HB3 PRO A 20 15.177 1.392 15.050 1.00 1.00 H new ATOM 0 HG2 PRO A 20 13.043 -0.799 15.028 1.00 1.00 H new ATOM 0 HG3 PRO A 20 13.088 0.659 16.001 1.00 1.00 H new ATOM 0 HD2 PRO A 20 11.649 0.332 13.500 1.00 1.00 H new ATOM 0 HD3 PRO A 20 11.841 1.835 14.381 1.00 1.00 H new ATOM 279 N ASN A 21 13.692 -1.439 12.530 1.00 1.00 N ATOM 280 CA ASN A 21 13.551 -2.749 11.853 1.00 1.00 C ATOM 281 C ASN A 21 12.206 -2.838 11.119 1.00 1.00 C ATOM 282 O ASN A 21 11.264 -3.443 11.596 1.00 1.00 O ATOM 283 CB ASN A 21 13.679 -3.855 12.920 1.00 1.00 C ATOM 284 CG ASN A 21 15.043 -3.728 13.614 1.00 1.00 C ATOM 285 OD1 ASN A 21 16.085 -3.872 13.002 1.00 1.00 O ATOM 286 ND2 ASN A 21 15.078 -3.455 14.887 1.00 1.00 N ATOM 0 H ASN A 21 12.972 -1.256 13.229 1.00 1.00 H new ATOM 0 HA ASN A 21 14.332 -2.871 11.103 1.00 1.00 H new ATOM 0 HB2 ASN A 21 12.875 -3.767 13.651 1.00 1.00 H new ATOM 0 HB3 ASN A 21 13.583 -4.837 12.457 1.00 1.00 H new ATOM 0 HD21 ASN A 21 15.975 -3.363 15.364 1.00 1.00 H new ATOM 0 HD22 ASN A 21 14.209 -3.333 15.406 1.00 1.00 H new ATOM 293 N ALA A 22 12.167 -2.223 9.964 1.00 1.00 N ATOM 294 CA ALA A 22 10.914 -2.231 9.146 1.00 1.00 C ATOM 295 C ALA A 22 10.661 -3.635 8.586 1.00 1.00 C ATOM 296 O ALA A 22 11.544 -4.470 8.575 1.00 1.00 O ATOM 297 CB ALA A 22 11.067 -1.256 7.975 1.00 1.00 C ATOM 0 H ALA A 22 12.949 -1.715 9.551 1.00 1.00 H new ATOM 0 HA ALA A 22 10.077 -1.934 9.778 1.00 1.00 H new ATOM 0 HB1 ALA A 22 10.156 -1.260 7.377 1.00 1.00 H new ATOM 0 HB2 ALA A 22 11.245 -0.252 8.359 1.00 1.00 H new ATOM 0 HB3 ALA A 22 11.909 -1.562 7.354 1.00 1.00 H new ATOM 303 N LYS A 23 9.450 -3.841 8.137 1.00 1.00 N ATOM 304 CA LYS A 23 9.057 -5.163 7.558 1.00 1.00 C ATOM 305 C LYS A 23 8.469 -4.833 6.184 1.00 1.00 C ATOM 306 O LYS A 23 7.903 -3.774 6.017 1.00 1.00 O ATOM 307 CB LYS A 23 8.012 -5.818 8.489 1.00 1.00 C ATOM 308 CG LYS A 23 7.636 -7.256 8.025 1.00 1.00 C ATOM 309 CD LYS A 23 8.523 -8.380 8.646 1.00 1.00 C ATOM 310 CE LYS A 23 10.029 -8.266 8.315 1.00 1.00 C ATOM 311 NZ LYS A 23 10.689 -7.229 9.162 1.00 1.00 N ATOM 0 H LYS A 23 8.707 -3.142 8.147 1.00 1.00 H new ATOM 0 HA LYS A 23 9.886 -5.865 7.463 1.00 1.00 H new ATOM 0 HB2 LYS A 23 8.405 -5.856 9.505 1.00 1.00 H new ATOM 0 HB3 LYS A 23 7.114 -5.200 8.518 1.00 1.00 H new ATOM 0 HG2 LYS A 23 6.594 -7.448 8.281 1.00 1.00 H new ATOM 0 HG3 LYS A 23 7.712 -7.307 6.939 1.00 1.00 H new ATOM 0 HD2 LYS A 23 8.400 -8.365 9.729 1.00 1.00 H new ATOM 0 HD3 LYS A 23 8.160 -9.346 8.297 1.00 1.00 H new ATOM 0 HE2 LYS A 23 10.513 -9.230 8.472 1.00 1.00 H new ATOM 0 HE3 LYS A 23 10.155 -8.014 7.262 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 10.993 -6.434 8.564 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 10.017 -6.887 9.878 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 11.518 -7.643 9.635 1.00 1.00 H new ATOM 325 N CYS A 24 8.615 -5.733 5.243 1.00 1.00 N ATOM 326 CA CYS A 24 8.068 -5.476 3.874 1.00 1.00 C ATOM 327 C CYS A 24 7.215 -6.576 3.226 1.00 1.00 C ATOM 328 O CYS A 24 7.350 -7.744 3.529 1.00 1.00 O ATOM 329 CB CYS A 24 9.238 -5.179 2.951 1.00 1.00 C ATOM 330 SG CYS A 24 8.818 -5.214 1.194 1.00 1.00 S ATOM 0 H CYS A 24 9.086 -6.630 5.362 1.00 1.00 H new ATOM 0 HA CYS A 24 7.374 -4.647 4.011 1.00 1.00 H new ATOM 0 HB2 CYS A 24 9.641 -4.197 3.198 1.00 1.00 H new ATOM 0 HB3 CYS A 24 10.029 -5.905 3.139 1.00 1.00 H new ATOM 335 N ILE A 25 6.366 -6.103 2.342 1.00 1.00 N ATOM 336 CA ILE A 25 5.423 -6.935 1.553 1.00 1.00 C ATOM 337 C ILE A 25 5.538 -6.505 0.072 1.00 1.00 C ATOM 338 O ILE A 25 5.823 -5.367 -0.254 1.00 1.00 O ATOM 339 CB ILE A 25 3.942 -6.725 2.010 1.00 1.00 C ATOM 340 CG1 ILE A 25 3.784 -6.842 3.549 1.00 1.00 C ATOM 341 CG2 ILE A 25 3.022 -7.755 1.293 1.00 1.00 C ATOM 342 CD1 ILE A 25 4.152 -8.241 4.078 1.00 1.00 C ATOM 0 H ILE A 25 6.293 -5.108 2.131 1.00 1.00 H new ATOM 0 HA ILE A 25 5.679 -7.985 1.698 1.00 1.00 H new ATOM 0 HB ILE A 25 3.647 -5.713 1.733 1.00 1.00 H new ATOM 0 HG12 ILE A 25 4.416 -6.097 4.033 1.00 1.00 H new ATOM 0 HG13 ILE A 25 2.754 -6.613 3.823 1.00 1.00 H new ATOM 0 HG21 ILE A 25 1.991 -7.606 1.613 1.00 1.00 H new ATOM 0 HG22 ILE A 25 3.091 -7.615 0.214 1.00 1.00 H new ATOM 0 HG23 ILE A 25 3.339 -8.766 1.549 1.00 1.00 H new ATOM 0 HD11 ILE A 25 4.023 -8.266 5.160 1.00 1.00 H new ATOM 0 HD12 ILE A 25 3.503 -8.986 3.618 1.00 1.00 H new ATOM 0 HD13 ILE A 25 5.190 -8.462 3.831 1.00 1.00 H new ATOM 354 N ASN A 26 5.264 -7.470 -0.748 1.00 1.00 N ATOM 355 CA ASN A 26 5.314 -7.294 -2.232 1.00 1.00 C ATOM 356 C ASN A 26 4.173 -6.374 -2.723 1.00 1.00 C ATOM 357 O ASN A 26 4.068 -6.069 -3.895 1.00 1.00 O ATOM 358 CB ASN A 26 5.233 -8.731 -2.802 1.00 1.00 C ATOM 359 CG ASN A 26 4.653 -8.767 -4.213 1.00 1.00 C ATOM 360 OD1 ASN A 26 3.429 -9.201 -4.326 1.00 1.00 O flip ATOM 361 ND2 ASN A 26 5.280 -8.409 -5.190 1.00 1.00 N flip ATOM 0 H ASN A 26 4.998 -8.408 -0.448 1.00 1.00 H new ATOM 0 HA ASN A 26 6.223 -6.797 -2.570 1.00 1.00 H new ATOM 0 HB2 ASN A 26 6.230 -9.172 -2.811 1.00 1.00 H new ATOM 0 HB3 ASN A 26 4.619 -9.346 -2.144 1.00 1.00 H new ATOM 0 HD21 ASN A 26 6.237 -8.072 -5.086 1.00 1.00 H new ATOM 0 HD22 ASN A 26 4.849 -8.446 -6.114 1.00 1.00 H new ATOM 368 N LYS A 27 3.360 -5.959 -1.790 1.00 1.00 N ATOM 369 CA LYS A 27 2.209 -5.071 -2.050 1.00 1.00 C ATOM 370 C LYS A 27 2.342 -3.759 -1.273 1.00 1.00 C ATOM 371 O LYS A 27 1.832 -2.742 -1.698 1.00 1.00 O ATOM 372 CB LYS A 27 0.907 -5.747 -1.625 1.00 1.00 C ATOM 373 CG LYS A 27 0.515 -6.921 -2.574 1.00 1.00 C ATOM 374 CD LYS A 27 1.265 -8.236 -2.252 1.00 1.00 C ATOM 375 CE LYS A 27 0.727 -8.855 -0.950 1.00 1.00 C ATOM 376 NZ LYS A 27 1.529 -10.062 -0.596 1.00 1.00 N ATOM 0 H LYS A 27 3.461 -6.219 -0.809 1.00 1.00 H new ATOM 0 HA LYS A 27 2.194 -4.863 -3.120 1.00 1.00 H new ATOM 0 HB2 LYS A 27 1.011 -6.124 -0.607 1.00 1.00 H new ATOM 0 HB3 LYS A 27 0.104 -5.010 -1.612 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -0.559 -7.095 -2.503 1.00 1.00 H new ATOM 0 HG3 LYS A 27 0.724 -6.633 -3.604 1.00 1.00 H new ATOM 0 HD2 LYS A 27 1.145 -8.941 -3.074 1.00 1.00 H new ATOM 0 HD3 LYS A 27 2.333 -8.039 -2.154 1.00 1.00 H new ATOM 0 HE2 LYS A 27 0.776 -8.125 -0.142 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -0.322 -9.127 -1.072 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 1.162 -10.477 0.284 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 1.461 -10.761 -1.363 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 2.524 -9.791 -0.462 1.00 1.00 H new ATOM 390 N SER A 28 3.027 -3.825 -0.157 1.00 1.00 N ATOM 391 CA SER A 28 3.209 -2.604 0.668 1.00 1.00 C ATOM 392 C SER A 28 4.351 -2.768 1.665 1.00 1.00 C ATOM 393 O SER A 28 4.901 -3.839 1.815 1.00 1.00 O ATOM 394 CB SER A 28 1.893 -2.315 1.427 1.00 1.00 C ATOM 395 OG SER A 28 1.656 -3.493 2.187 1.00 1.00 O ATOM 0 H SER A 28 3.464 -4.670 0.212 1.00 1.00 H new ATOM 0 HA SER A 28 3.460 -1.773 0.009 1.00 1.00 H new ATOM 0 HB2 SER A 28 1.989 -1.440 2.070 1.00 1.00 H new ATOM 0 HB3 SER A 28 1.073 -2.115 0.738 1.00 1.00 H new ATOM 0 HG SER A 28 0.830 -3.388 2.704 1.00 1.00 H new ATOM 401 N CYS A 29 4.662 -1.683 2.322 1.00 1.00 N ATOM 402 CA CYS A 29 5.740 -1.651 3.333 1.00 1.00 C ATOM 403 C CYS A 29 5.151 -1.355 4.708 1.00 1.00 C ATOM 404 O CYS A 29 4.155 -0.667 4.831 1.00 1.00 O ATOM 405 CB CYS A 29 6.757 -0.583 2.929 1.00 1.00 C ATOM 406 SG CYS A 29 7.584 0.407 4.187 1.00 1.00 S ATOM 0 H CYS A 29 4.191 -0.788 2.188 1.00 1.00 H new ATOM 0 HA CYS A 29 6.240 -2.618 3.385 1.00 1.00 H new ATOM 0 HB2 CYS A 29 7.533 -1.080 2.348 1.00 1.00 H new ATOM 0 HB3 CYS A 29 6.249 0.108 2.257 1.00 1.00 H new ATOM 411 N LYS A 30 5.810 -1.900 5.695 1.00 1.00 N ATOM 412 CA LYS A 30 5.386 -1.729 7.114 1.00 1.00 C ATOM 413 C LYS A 30 6.530 -1.143 7.947 1.00 1.00 C ATOM 414 O LYS A 30 7.685 -1.482 7.771 1.00 1.00 O ATOM 415 CB LYS A 30 4.979 -3.098 7.657 1.00 1.00 C ATOM 416 CG LYS A 30 3.816 -3.676 6.806 1.00 1.00 C ATOM 417 CD LYS A 30 3.272 -4.996 7.409 1.00 1.00 C ATOM 418 CE LYS A 30 4.389 -6.047 7.547 1.00 1.00 C ATOM 419 NZ LYS A 30 3.809 -7.358 7.956 1.00 1.00 N ATOM 0 H LYS A 30 6.646 -2.471 5.573 1.00 1.00 H new ATOM 0 HA LYS A 30 4.545 -1.038 7.172 1.00 1.00 H new ATOM 0 HB2 LYS A 30 5.831 -3.777 7.634 1.00 1.00 H new ATOM 0 HB3 LYS A 30 4.671 -3.009 8.699 1.00 1.00 H new ATOM 0 HG2 LYS A 30 3.011 -2.944 6.744 1.00 1.00 H new ATOM 0 HG3 LYS A 30 4.163 -3.855 5.788 1.00 1.00 H new ATOM 0 HD2 LYS A 30 2.832 -4.798 8.387 1.00 1.00 H new ATOM 0 HD3 LYS A 30 2.477 -5.388 6.775 1.00 1.00 H new ATOM 0 HE2 LYS A 30 4.918 -6.154 6.600 1.00 1.00 H new ATOM 0 HE3 LYS A 30 5.120 -5.718 8.285 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 4.557 -8.081 7.965 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 3.398 -7.274 8.908 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 3.067 -7.635 7.282 1.00 1.00 H new ATOM 433 N CYS A 31 6.137 -0.283 8.852 1.00 1.00 N ATOM 434 CA CYS A 31 7.089 0.398 9.767 1.00 1.00 C ATOM 435 C CYS A 31 6.967 -0.132 11.185 1.00 1.00 C ATOM 436 O CYS A 31 5.970 -0.734 11.535 1.00 1.00 O ATOM 437 CB CYS A 31 6.752 1.894 9.708 1.00 1.00 C ATOM 438 SG CYS A 31 7.346 3.032 10.985 1.00 1.00 S ATOM 0 H CYS A 31 5.162 -0.020 8.995 1.00 1.00 H new ATOM 0 HA CYS A 31 8.119 0.215 9.461 1.00 1.00 H new ATOM 0 HB2 CYS A 31 7.119 2.267 8.752 1.00 1.00 H new ATOM 0 HB3 CYS A 31 5.665 1.976 9.687 1.00 1.00 H new ATOM 443 N TYR A 32 7.994 0.086 11.961 1.00 1.00 N ATOM 444 CA TYR A 32 8.047 -0.345 13.351 1.00 1.00 C ATOM 445 C TYR A 32 7.877 0.907 14.135 1.00 1.00 C ATOM 446 O TYR A 32 6.801 1.148 14.654 1.00 1.00 O ATOM 447 CB TYR A 32 9.405 -1.021 13.456 1.00 1.00 C ATOM 448 CG TYR A 32 9.318 -2.537 13.700 1.00 1.00 C ATOM 449 CD1 TYR A 32 8.292 -3.300 13.168 1.00 1.00 C ATOM 450 CD2 TYR A 32 10.292 -3.171 14.449 1.00 1.00 C ATOM 451 CE1 TYR A 32 8.239 -4.661 13.378 1.00 1.00 C ATOM 452 CE2 TYR A 32 10.241 -4.534 14.658 1.00 1.00 C ATOM 453 CZ TYR A 32 9.215 -5.287 14.123 1.00 1.00 C ATOM 454 OH TYR A 32 9.162 -6.651 14.332 1.00 1.00 O ATOM 0 H TYR A 32 8.834 0.574 11.651 1.00 1.00 H new ATOM 0 HA TYR A 32 7.296 -1.047 13.713 1.00 1.00 H new ATOM 0 HB2 TYR A 32 9.964 -0.840 12.538 1.00 1.00 H new ATOM 0 HB3 TYR A 32 9.969 -0.562 14.268 1.00 1.00 H new ATOM 0 HD1 TYR A 32 7.523 -2.822 12.580 1.00 1.00 H new ATOM 0 HD2 TYR A 32 11.100 -2.594 14.874 1.00 1.00 H new ATOM 0 HE1 TYR A 32 7.430 -5.239 12.957 1.00 1.00 H new ATOM 0 HE2 TYR A 32 11.010 -5.015 15.245 1.00 1.00 H new ATOM 0 HH TYR A 32 9.928 -6.928 14.877 1.00 1.00 H new ATOM 464 N GLY A 33 8.943 1.653 14.194 1.00 1.00 N ATOM 465 CA GLY A 33 9.015 2.932 14.888 1.00 1.00 C ATOM 466 C GLY A 33 7.655 3.545 15.222 1.00 1.00 C ATOM 467 O GLY A 33 7.260 3.648 16.366 1.00 1.00 O ATOM 0 H GLY A 33 9.822 1.389 13.749 1.00 1.00 H new ATOM 0 HA2 GLY A 33 9.577 2.799 15.812 1.00 1.00 H new ATOM 0 HA3 GLY A 33 9.576 3.635 14.272 1.00 1.00 H new ATOM 471 N CYS A 34 7.027 3.913 14.129 1.00 1.00 N ATOM 472 CA CYS A 34 5.673 4.540 14.063 1.00 1.00 C ATOM 473 C CYS A 34 4.793 4.417 15.325 1.00 1.00 C ATOM 474 O CYS A 34 3.856 3.648 15.388 1.00 1.00 O ATOM 475 CB CYS A 34 5.006 3.914 12.824 1.00 1.00 C ATOM 476 SG CYS A 34 5.807 4.318 11.252 1.00 1.00 S ATOM 0 H CYS A 34 7.442 3.789 13.205 1.00 1.00 H new ATOM 0 HA CYS A 34 5.788 5.622 13.995 1.00 1.00 H new ATOM 0 HB2 CYS A 34 4.994 2.831 12.943 1.00 1.00 H new ATOM 0 HB3 CYS A 34 3.967 4.242 12.782 1.00 1.00 H new