USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=14 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 -67:sc= 0.47 USER MOD Set 1.2: A 7 LYS NZ :NH3+ -131:sc= -0.031 (180deg=-1.34!) USER MOD Set 1.3: A 10 TYR OH : rot -84:sc= 0.159 USER MOD Single : A 2 SER OG : rot -27:sc= 0.307 USER MOD Single : A 4 THR OG1 : rot 89:sc= 0.0735 USER MOD Single : A 15 LYS NZ :NH3+ 165:sc= -0.0231 (180deg=-0.298) USER MOD Single : A 16 GLN :FLIP amide:sc= -0.679 F(o=-1.8,f=-0.68) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN :FLIP amide:sc= 0.61 F(o=-0.85,f=0.61) USER MOD Single : A 23 LYS NZ :NH3+ -141:sc= -2.72 (180deg=-4.59!) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0.034) USER MOD Single : A 27 LYS NZ :NH3+ -167:sc= -0.0603 (180deg=-0.296) USER MOD Single : A 28 SER OG : rot 180:sc= -0.0245 USER MOD Single : A 30 LYS NZ :NH3+ -149:sc= 0.974! (180deg=-0.888!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 3.923 -1.030 -2.448 1.00 1.00 N ATOM 20 CA SER A 2 4.707 -2.303 -2.600 1.00 1.00 C ATOM 21 C SER A 2 6.221 -2.109 -2.492 1.00 1.00 C ATOM 22 O SER A 2 6.781 -1.234 -3.124 1.00 1.00 O ATOM 23 CB SER A 2 4.355 -2.923 -3.965 1.00 1.00 C ATOM 24 OG SER A 2 4.654 -1.909 -4.915 1.00 1.00 O ATOM 0 HA SER A 2 4.431 -2.961 -1.776 1.00 1.00 H new ATOM 0 HB2 SER A 2 4.939 -3.824 -4.152 1.00 1.00 H new ATOM 0 HB3 SER A 2 3.304 -3.209 -4.010 1.00 1.00 H new ATOM 0 HG SER A 2 4.570 -1.029 -4.492 1.00 1.00 H new ATOM 30 N CYS A 3 6.826 -2.946 -1.687 1.00 1.00 N ATOM 31 CA CYS A 3 8.309 -2.878 -1.483 1.00 1.00 C ATOM 32 C CYS A 3 8.903 -4.251 -1.826 1.00 1.00 C ATOM 33 O CYS A 3 8.190 -5.118 -2.290 1.00 1.00 O ATOM 34 CB CYS A 3 8.541 -2.492 -0.025 1.00 1.00 C ATOM 35 SG CYS A 3 7.660 -3.540 1.132 1.00 1.00 S ATOM 0 H CYS A 3 6.354 -3.679 -1.158 1.00 1.00 H new ATOM 0 HA CYS A 3 8.793 -2.140 -2.123 1.00 1.00 H new ATOM 0 HB2 CYS A 3 9.608 -2.540 0.191 1.00 1.00 H new ATOM 0 HB3 CYS A 3 8.232 -1.457 0.124 1.00 1.00 H new ATOM 40 N THR A 4 10.181 -4.420 -1.592 1.00 1.00 N ATOM 41 CA THR A 4 10.835 -5.731 -1.900 1.00 1.00 C ATOM 42 C THR A 4 11.389 -6.367 -0.623 1.00 1.00 C ATOM 43 O THR A 4 11.196 -7.544 -0.385 1.00 1.00 O ATOM 44 CB THR A 4 11.973 -5.476 -2.909 1.00 1.00 C ATOM 45 OG1 THR A 4 11.337 -4.836 -4.006 1.00 1.00 O ATOM 46 CG2 THR A 4 12.511 -6.792 -3.501 1.00 1.00 C ATOM 0 H THR A 4 10.799 -3.709 -1.202 1.00 1.00 H new ATOM 0 HA THR A 4 10.105 -6.420 -2.325 1.00 1.00 H new ATOM 0 HB THR A 4 12.780 -4.927 -2.424 1.00 1.00 H new ATOM 0 HG1 THR A 4 11.330 -3.867 -3.860 1.00 1.00 H new ATOM 0 HG21 THR A 4 13.311 -6.573 -4.208 1.00 1.00 H new ATOM 0 HG22 THR A 4 12.897 -7.421 -2.699 1.00 1.00 H new ATOM 0 HG23 THR A 4 11.706 -7.315 -4.016 1.00 1.00 H new ATOM 54 N GLY A 5 12.061 -5.557 0.136 1.00 1.00 N ATOM 55 CA GLY A 5 12.664 -6.026 1.420 1.00 1.00 C ATOM 56 C GLY A 5 12.593 -4.943 2.499 1.00 1.00 C ATOM 57 O GLY A 5 12.038 -3.881 2.291 1.00 1.00 O ATOM 0 H GLY A 5 12.224 -4.573 -0.077 1.00 1.00 H new ATOM 0 HA2 GLY A 5 12.142 -6.919 1.764 1.00 1.00 H new ATOM 0 HA3 GLY A 5 13.704 -6.308 1.254 1.00 1.00 H new ATOM 61 N SER A 6 13.169 -5.260 3.630 1.00 1.00 N ATOM 62 CA SER A 6 13.194 -4.309 4.783 1.00 1.00 C ATOM 63 C SER A 6 13.880 -3.015 4.300 1.00 1.00 C ATOM 64 O SER A 6 13.403 -1.923 4.532 1.00 1.00 O ATOM 65 CB SER A 6 13.980 -4.968 5.924 1.00 1.00 C ATOM 66 OG SER A 6 14.006 -3.997 6.958 1.00 1.00 O ATOM 0 H SER A 6 13.631 -6.152 3.806 1.00 1.00 H new ATOM 0 HA SER A 6 12.195 -4.068 5.145 1.00 1.00 H new ATOM 0 HB2 SER A 6 13.497 -5.887 6.257 1.00 1.00 H new ATOM 0 HB3 SER A 6 14.988 -5.234 5.607 1.00 1.00 H new ATOM 0 HG SER A 6 14.546 -3.231 6.674 1.00 1.00 H new ATOM 72 N LYS A 7 14.991 -3.214 3.635 1.00 1.00 N ATOM 73 CA LYS A 7 15.817 -2.096 3.071 1.00 1.00 C ATOM 74 C LYS A 7 14.973 -1.221 2.139 1.00 1.00 C ATOM 75 O LYS A 7 15.152 -0.024 2.059 1.00 1.00 O ATOM 76 CB LYS A 7 17.003 -2.707 2.304 1.00 1.00 C ATOM 77 CG LYS A 7 18.171 -3.165 3.232 1.00 1.00 C ATOM 78 CD LYS A 7 17.767 -4.153 4.367 1.00 1.00 C ATOM 79 CE LYS A 7 17.245 -3.388 5.609 1.00 1.00 C ATOM 80 NZ LYS A 7 17.107 -4.316 6.767 1.00 1.00 N ATOM 0 H LYS A 7 15.375 -4.141 3.452 1.00 1.00 H new ATOM 0 HA LYS A 7 16.183 -1.464 3.880 1.00 1.00 H new ATOM 0 HB2 LYS A 7 16.651 -3.562 1.726 1.00 1.00 H new ATOM 0 HB3 LYS A 7 17.381 -1.974 1.591 1.00 1.00 H new ATOM 0 HG2 LYS A 7 18.938 -3.636 2.618 1.00 1.00 H new ATOM 0 HG3 LYS A 7 18.622 -2.282 3.684 1.00 1.00 H new ATOM 0 HD2 LYS A 7 16.997 -4.834 4.004 1.00 1.00 H new ATOM 0 HD3 LYS A 7 18.626 -4.763 4.646 1.00 1.00 H new ATOM 0 HE2 LYS A 7 17.931 -2.580 5.862 1.00 1.00 H new ATOM 0 HE3 LYS A 7 16.282 -2.930 5.384 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 16.169 -4.194 7.200 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 17.212 -5.298 6.440 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 17.843 -4.105 7.470 1.00 1.00 H new ATOM 94 N ASP A 8 14.069 -1.872 1.456 1.00 1.00 N ATOM 95 CA ASP A 8 13.162 -1.169 0.504 1.00 1.00 C ATOM 96 C ASP A 8 12.204 -0.329 1.363 1.00 1.00 C ATOM 97 O ASP A 8 11.930 0.802 1.069 1.00 1.00 O ATOM 98 CB ASP A 8 12.392 -2.223 -0.284 1.00 1.00 C ATOM 99 CG ASP A 8 11.657 -1.620 -1.497 1.00 1.00 C ATOM 100 OD1 ASP A 8 10.866 -0.713 -1.280 1.00 1.00 O ATOM 101 OD2 ASP A 8 11.922 -2.107 -2.582 1.00 1.00 O ATOM 0 H ASP A 8 13.919 -2.879 1.520 1.00 1.00 H new ATOM 0 HA ASP A 8 13.699 -0.533 -0.199 1.00 1.00 H new ATOM 0 HB2 ASP A 8 13.082 -2.995 -0.626 1.00 1.00 H new ATOM 0 HB3 ASP A 8 11.670 -2.709 0.372 1.00 1.00 H new ATOM 106 N CYS A 9 11.742 -0.966 2.406 1.00 1.00 N ATOM 107 CA CYS A 9 10.790 -0.320 3.367 1.00 1.00 C ATOM 108 C CYS A 9 11.463 0.756 4.229 1.00 1.00 C ATOM 109 O CYS A 9 10.783 1.552 4.849 1.00 1.00 O ATOM 110 CB CYS A 9 10.198 -1.444 4.233 1.00 1.00 C ATOM 111 SG CYS A 9 8.877 -1.078 5.415 1.00 1.00 S ATOM 0 H CYS A 9 11.988 -1.928 2.640 1.00 1.00 H new ATOM 0 HA CYS A 9 10.008 0.203 2.817 1.00 1.00 H new ATOM 0 HB2 CYS A 9 9.823 -2.211 3.556 1.00 1.00 H new ATOM 0 HB3 CYS A 9 11.020 -1.888 4.794 1.00 1.00 H new ATOM 116 N TYR A 10 12.777 0.768 4.232 1.00 1.00 N ATOM 117 CA TYR A 10 13.555 1.776 5.018 1.00 1.00 C ATOM 118 C TYR A 10 13.460 3.198 4.448 1.00 1.00 C ATOM 119 O TYR A 10 13.516 4.157 5.193 1.00 1.00 O ATOM 120 CB TYR A 10 15.020 1.360 5.054 1.00 1.00 C ATOM 121 CG TYR A 10 15.322 0.308 6.149 1.00 1.00 C ATOM 122 CD1 TYR A 10 14.331 -0.383 6.815 1.00 1.00 C ATOM 123 CD2 TYR A 10 16.640 0.063 6.489 1.00 1.00 C ATOM 124 CE1 TYR A 10 14.652 -1.304 7.787 1.00 1.00 C ATOM 125 CE2 TYR A 10 16.958 -0.845 7.465 1.00 1.00 C ATOM 126 CZ TYR A 10 15.966 -1.542 8.120 1.00 1.00 C ATOM 127 OH TYR A 10 16.285 -2.468 9.093 1.00 1.00 O ATOM 0 H TYR A 10 13.353 0.106 3.711 1.00 1.00 H new ATOM 0 HA TYR A 10 13.120 1.799 6.017 1.00 1.00 H new ATOM 0 HB2 TYR A 10 15.301 0.956 4.082 1.00 1.00 H new ATOM 0 HB3 TYR A 10 15.638 2.241 5.224 1.00 1.00 H new ATOM 0 HD1 TYR A 10 13.295 -0.200 6.572 1.00 1.00 H new ATOM 0 HD2 TYR A 10 17.429 0.595 5.978 1.00 1.00 H new ATOM 0 HE1 TYR A 10 13.865 -1.845 8.293 1.00 1.00 H new ATOM 0 HE2 TYR A 10 17.993 -1.015 7.722 1.00 1.00 H new ATOM 0 HH TYR A 10 16.222 -2.049 9.977 1.00 1.00 H new ATOM 137 N ALA A 11 13.331 3.298 3.152 1.00 1.00 N ATOM 138 CA ALA A 11 13.227 4.641 2.501 1.00 1.00 C ATOM 139 C ALA A 11 11.887 5.344 2.860 1.00 1.00 C ATOM 140 O ALA A 11 11.916 6.506 3.224 1.00 1.00 O ATOM 141 CB ALA A 11 13.348 4.459 0.976 1.00 1.00 C ATOM 0 H ALA A 11 13.293 2.505 2.512 1.00 1.00 H new ATOM 0 HA ALA A 11 14.033 5.278 2.867 1.00 1.00 H new ATOM 0 HB1 ALA A 11 13.274 5.430 0.487 1.00 1.00 H new ATOM 0 HB2 ALA A 11 14.310 4.006 0.739 1.00 1.00 H new ATOM 0 HB3 ALA A 11 12.545 3.812 0.622 1.00 1.00 H new ATOM 147 N PRO A 12 10.759 4.660 2.766 1.00 1.00 N ATOM 148 CA PRO A 12 9.437 5.239 3.117 1.00 1.00 C ATOM 149 C PRO A 12 9.490 5.347 4.636 1.00 1.00 C ATOM 150 O PRO A 12 9.133 6.371 5.172 1.00 1.00 O ATOM 151 CB PRO A 12 8.414 4.241 2.579 1.00 1.00 C ATOM 152 CG PRO A 12 9.150 2.910 2.766 1.00 1.00 C ATOM 153 CD PRO A 12 10.600 3.243 2.338 1.00 1.00 C ATOM 0 HA PRO A 12 9.181 6.216 2.707 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.478 4.273 3.137 1.00 1.00 H new ATOM 0 HB3 PRO A 12 8.169 4.430 1.534 1.00 1.00 H new ATOM 0 HG2 PRO A 12 9.104 2.567 3.799 1.00 1.00 H new ATOM 0 HG3 PRO A 12 8.719 2.122 2.149 1.00 1.00 H new ATOM 0 HD2 PRO A 12 11.324 2.591 2.825 1.00 1.00 H new ATOM 0 HD3 PRO A 12 10.740 3.128 1.263 1.00 1.00 H new ATOM 161 N CYS A 13 9.923 4.281 5.272 1.00 1.00 N ATOM 162 CA CYS A 13 10.040 4.268 6.784 1.00 1.00 C ATOM 163 C CYS A 13 10.608 5.597 7.293 1.00 1.00 C ATOM 164 O CYS A 13 10.039 6.300 8.107 1.00 1.00 O ATOM 165 CB CYS A 13 10.972 3.142 7.164 1.00 1.00 C ATOM 166 SG CYS A 13 11.929 3.151 8.699 1.00 1.00 S ATOM 0 H CYS A 13 10.203 3.413 4.815 1.00 1.00 H new ATOM 0 HA CYS A 13 9.056 4.127 7.231 1.00 1.00 H new ATOM 0 HB2 CYS A 13 10.373 2.231 7.175 1.00 1.00 H new ATOM 0 HB3 CYS A 13 11.689 3.042 6.349 1.00 1.00 H new ATOM 171 N ARG A 14 11.765 5.837 6.741 1.00 1.00 N ATOM 172 CA ARG A 14 12.562 7.062 7.032 1.00 1.00 C ATOM 173 C ARG A 14 11.728 8.302 6.707 1.00 1.00 C ATOM 174 O ARG A 14 11.444 9.099 7.582 1.00 1.00 O ATOM 175 CB ARG A 14 13.828 7.011 6.192 1.00 1.00 C ATOM 176 CG ARG A 14 14.699 8.194 6.400 1.00 1.00 C ATOM 177 CD ARG A 14 15.987 8.065 5.572 1.00 1.00 C ATOM 178 NE ARG A 14 16.807 9.290 5.804 1.00 1.00 N ATOM 179 CZ ARG A 14 17.103 10.077 4.805 1.00 1.00 C ATOM 180 NH1 ARG A 14 16.203 10.925 4.384 1.00 1.00 N ATOM 181 NH2 ARG A 14 18.286 9.992 4.264 1.00 1.00 N ATOM 0 H ARG A 14 12.208 5.207 6.072 1.00 1.00 H new ATOM 0 HA ARG A 14 12.834 7.111 8.086 1.00 1.00 H new ATOM 0 HB2 ARG A 14 14.385 6.107 6.436 1.00 1.00 H new ATOM 0 HB3 ARG A 14 13.558 6.944 5.138 1.00 1.00 H new ATOM 0 HG2 ARG A 14 14.165 9.101 6.115 1.00 1.00 H new ATOM 0 HG3 ARG A 14 14.947 8.289 7.457 1.00 1.00 H new ATOM 0 HD2 ARG A 14 16.541 7.174 5.866 1.00 1.00 H new ATOM 0 HD3 ARG A 14 15.751 7.959 4.513 1.00 1.00 H new ATOM 0 HE ARG A 14 17.136 9.513 6.743 1.00 1.00 H new ATOM 0 HH11 ARG A 14 15.289 10.964 4.834 1.00 1.00 H new ATOM 0 HH12 ARG A 14 16.415 11.548 3.605 1.00 1.00 H new ATOM 0 HH21 ARG A 14 18.963 9.318 4.622 1.00 1.00 H new ATOM 0 HH22 ARG A 14 18.534 10.599 3.483 1.00 1.00 H new ATOM 195 N LYS A 15 11.373 8.406 5.449 1.00 1.00 N ATOM 196 CA LYS A 15 10.553 9.553 4.947 1.00 1.00 C ATOM 197 C LYS A 15 9.390 9.916 5.892 1.00 1.00 C ATOM 198 O LYS A 15 9.168 11.071 6.203 1.00 1.00 O ATOM 199 CB LYS A 15 10.007 9.173 3.551 1.00 1.00 C ATOM 200 CG LYS A 15 9.216 10.358 2.938 1.00 1.00 C ATOM 201 CD LYS A 15 8.663 9.989 1.535 1.00 1.00 C ATOM 202 CE LYS A 15 7.648 8.825 1.609 1.00 1.00 C ATOM 203 NZ LYS A 15 6.515 9.169 2.515 1.00 1.00 N ATOM 0 H LYS A 15 11.624 7.726 4.732 1.00 1.00 H new ATOM 0 HA LYS A 15 11.189 10.436 4.895 1.00 1.00 H new ATOM 0 HB2 LYS A 15 10.832 8.899 2.893 1.00 1.00 H new ATOM 0 HB3 LYS A 15 9.360 8.299 3.632 1.00 1.00 H new ATOM 0 HG2 LYS A 15 8.392 10.630 3.598 1.00 1.00 H new ATOM 0 HG3 LYS A 15 9.864 11.231 2.860 1.00 1.00 H new ATOM 0 HD2 LYS A 15 8.184 10.862 1.091 1.00 1.00 H new ATOM 0 HD3 LYS A 15 9.489 9.711 0.880 1.00 1.00 H new ATOM 0 HE2 LYS A 15 7.268 8.604 0.612 1.00 1.00 H new ATOM 0 HE3 LYS A 15 8.146 7.924 1.968 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 5.732 8.502 2.360 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 6.831 9.108 3.504 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 6.191 10.136 2.314 1.00 1.00 H new ATOM 217 N GLN A 16 8.690 8.891 6.313 1.00 1.00 N ATOM 218 CA GLN A 16 7.524 9.047 7.225 1.00 1.00 C ATOM 219 C GLN A 16 7.899 9.451 8.648 1.00 1.00 C ATOM 220 O GLN A 16 7.587 10.533 9.107 1.00 1.00 O ATOM 221 CB GLN A 16 6.740 7.712 7.293 1.00 1.00 C ATOM 222 CG GLN A 16 5.362 7.947 7.949 1.00 1.00 C ATOM 223 CD GLN A 16 4.600 6.618 8.021 1.00 1.00 C ATOM 224 OE1 GLN A 16 4.244 6.156 9.187 1.00 1.00 O flip ATOM 225 NE2 GLN A 16 4.320 5.989 7.018 1.00 1.00 N flip ATOM 0 H GLN A 16 8.889 7.925 6.051 1.00 1.00 H new ATOM 0 HA GLN A 16 6.922 9.854 6.807 1.00 1.00 H new ATOM 0 HB2 GLN A 16 6.611 7.304 6.290 1.00 1.00 H new ATOM 0 HB3 GLN A 16 7.305 6.977 7.866 1.00 1.00 H new ATOM 0 HG2 GLN A 16 5.489 8.361 8.949 1.00 1.00 H new ATOM 0 HG3 GLN A 16 4.792 8.675 7.372 1.00 1.00 H new ATOM 0 HE21 GLN A 16 4.594 6.342 6.101 1.00 1.00 H new ATOM 0 HE22 GLN A 16 3.811 5.108 7.094 1.00 1.00 H new ATOM 234 N THR A 17 8.572 8.528 9.278 1.00 1.00 N ATOM 235 CA THR A 17 9.029 8.679 10.672 1.00 1.00 C ATOM 236 C THR A 17 10.511 8.407 10.960 1.00 1.00 C ATOM 237 O THR A 17 11.176 9.241 11.547 1.00 1.00 O ATOM 238 CB THR A 17 8.089 7.750 11.493 1.00 1.00 C ATOM 239 OG1 THR A 17 8.628 7.664 12.804 1.00 1.00 O ATOM 240 CG2 THR A 17 8.057 6.298 10.937 1.00 1.00 C ATOM 0 H THR A 17 8.831 7.637 8.855 1.00 1.00 H new ATOM 0 HA THR A 17 8.967 9.732 10.948 1.00 1.00 H new ATOM 0 HB THR A 17 7.082 8.165 11.453 1.00 1.00 H new ATOM 0 HG1 THR A 17 8.060 7.086 13.354 1.00 1.00 H new ATOM 0 HG21 THR A 17 7.387 5.690 11.545 1.00 1.00 H new ATOM 0 HG22 THR A 17 7.701 6.311 9.907 1.00 1.00 H new ATOM 0 HG23 THR A 17 9.061 5.874 10.969 1.00 1.00 H new ATOM 248 N GLY A 18 10.982 7.262 10.545 1.00 1.00 N ATOM 249 CA GLY A 18 12.411 6.887 10.786 1.00 1.00 C ATOM 250 C GLY A 18 12.356 5.730 11.776 1.00 1.00 C ATOM 251 O GLY A 18 12.718 5.863 12.930 1.00 1.00 O ATOM 0 H GLY A 18 10.435 6.562 10.044 1.00 1.00 H new ATOM 0 HA2 GLY A 18 12.902 6.590 9.859 1.00 1.00 H new ATOM 0 HA3 GLY A 18 12.976 7.726 11.192 1.00 1.00 H new ATOM 255 N CYS A 19 11.894 4.623 11.261 1.00 1.00 N ATOM 256 CA CYS A 19 11.752 3.371 12.055 1.00 1.00 C ATOM 257 C CYS A 19 13.109 2.615 12.057 1.00 1.00 C ATOM 258 O CYS A 19 14.004 2.989 11.323 1.00 1.00 O ATOM 259 CB CYS A 19 10.654 2.541 11.387 1.00 1.00 C ATOM 260 SG CYS A 19 11.171 1.696 9.876 1.00 1.00 S ATOM 0 H CYS A 19 11.599 4.534 10.289 1.00 1.00 H new ATOM 0 HA CYS A 19 11.483 3.573 13.092 1.00 1.00 H new ATOM 0 HB2 CYS A 19 10.293 1.798 12.099 1.00 1.00 H new ATOM 0 HB3 CYS A 19 9.813 3.194 11.154 1.00 1.00 H new ATOM 265 N PRO A 20 13.236 1.579 12.860 1.00 1.00 N ATOM 266 CA PRO A 20 14.509 0.838 13.053 1.00 1.00 C ATOM 267 C PRO A 20 14.621 -0.439 12.213 1.00 1.00 C ATOM 268 O PRO A 20 15.425 -0.513 11.302 1.00 1.00 O ATOM 269 CB PRO A 20 14.508 0.609 14.553 1.00 1.00 C ATOM 270 CG PRO A 20 12.991 0.378 14.904 1.00 1.00 C ATOM 271 CD PRO A 20 12.178 1.005 13.729 1.00 1.00 C ATOM 0 HA PRO A 20 15.388 1.381 12.705 1.00 1.00 H new ATOM 0 HB2 PRO A 20 15.116 -0.254 14.825 1.00 1.00 H new ATOM 0 HB3 PRO A 20 14.915 1.467 15.088 1.00 1.00 H new ATOM 0 HG2 PRO A 20 12.772 -0.685 15.007 1.00 1.00 H new ATOM 0 HG3 PRO A 20 12.734 0.850 15.852 1.00 1.00 H new ATOM 0 HD2 PRO A 20 11.586 0.256 13.203 1.00 1.00 H new ATOM 0 HD3 PRO A 20 11.485 1.770 14.080 1.00 1.00 H new ATOM 279 N ASN A 21 13.808 -1.407 12.554 1.00 1.00 N ATOM 280 CA ASN A 21 13.778 -2.720 11.866 1.00 1.00 C ATOM 281 C ASN A 21 12.403 -2.991 11.235 1.00 1.00 C ATOM 282 O ASN A 21 11.611 -3.781 11.708 1.00 1.00 O ATOM 283 CB ASN A 21 14.171 -3.800 12.919 1.00 1.00 C ATOM 284 CG ASN A 21 13.332 -3.675 14.203 1.00 1.00 C ATOM 285 OD1 ASN A 21 13.886 -3.160 15.267 1.00 1.00 O flip ATOM 286 ND2 ASN A 21 12.174 -4.035 14.254 1.00 1.00 N flip ATOM 0 H ASN A 21 13.136 -1.329 13.317 1.00 1.00 H new ATOM 0 HA ASN A 21 14.486 -2.739 11.037 1.00 1.00 H new ATOM 0 HB2 ASN A 21 14.034 -4.793 12.490 1.00 1.00 H new ATOM 0 HB3 ASN A 21 15.228 -3.701 13.164 1.00 1.00 H new ATOM 0 HD21 ASN A 21 11.729 -4.439 13.430 1.00 1.00 H new ATOM 0 HD22 ASN A 21 11.646 -3.933 15.121 1.00 1.00 H new ATOM 293 N ALA A 22 12.177 -2.297 10.151 1.00 1.00 N ATOM 294 CA ALA A 22 10.890 -2.423 9.399 1.00 1.00 C ATOM 295 C ALA A 22 10.763 -3.782 8.701 1.00 1.00 C ATOM 296 O ALA A 22 11.725 -4.510 8.559 1.00 1.00 O ATOM 297 CB ALA A 22 10.829 -1.317 8.352 1.00 1.00 C ATOM 0 H ALA A 22 12.841 -1.636 9.747 1.00 1.00 H new ATOM 0 HA ALA A 22 10.069 -2.338 10.111 1.00 1.00 H new ATOM 0 HB1 ALA A 22 9.896 -1.395 7.794 1.00 1.00 H new ATOM 0 HB2 ALA A 22 10.877 -0.346 8.845 1.00 1.00 H new ATOM 0 HB3 ALA A 22 11.671 -1.418 7.667 1.00 1.00 H new ATOM 303 N LYS A 23 9.551 -4.062 8.295 1.00 1.00 N ATOM 304 CA LYS A 23 9.250 -5.344 7.586 1.00 1.00 C ATOM 305 C LYS A 23 8.637 -4.948 6.240 1.00 1.00 C ATOM 306 O LYS A 23 8.114 -3.858 6.115 1.00 1.00 O ATOM 307 CB LYS A 23 8.266 -6.151 8.467 1.00 1.00 C ATOM 308 CG LYS A 23 8.041 -7.583 7.922 1.00 1.00 C ATOM 309 CD LYS A 23 9.347 -8.432 7.836 1.00 1.00 C ATOM 310 CE LYS A 23 10.002 -8.654 9.227 1.00 1.00 C ATOM 311 NZ LYS A 23 10.648 -7.412 9.740 1.00 1.00 N ATOM 0 H LYS A 23 8.746 -3.449 8.426 1.00 1.00 H new ATOM 0 HA LYS A 23 10.127 -5.968 7.414 1.00 1.00 H new ATOM 0 HB2 LYS A 23 8.652 -6.207 9.485 1.00 1.00 H new ATOM 0 HB3 LYS A 23 7.311 -5.628 8.517 1.00 1.00 H new ATOM 0 HG2 LYS A 23 7.325 -8.098 8.562 1.00 1.00 H new ATOM 0 HG3 LYS A 23 7.593 -7.519 6.930 1.00 1.00 H new ATOM 0 HD2 LYS A 23 9.120 -9.398 7.386 1.00 1.00 H new ATOM 0 HD3 LYS A 23 10.059 -7.933 7.178 1.00 1.00 H new ATOM 0 HE2 LYS A 23 9.245 -8.989 9.936 1.00 1.00 H new ATOM 0 HE3 LYS A 23 10.746 -9.448 9.156 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 11.541 -7.656 10.215 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 10.842 -6.769 8.946 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 10.012 -6.944 10.417 1.00 1.00 H new ATOM 325 N CYS A 24 8.713 -5.825 5.267 1.00 1.00 N ATOM 326 CA CYS A 24 8.141 -5.502 3.919 1.00 1.00 C ATOM 327 C CYS A 24 7.261 -6.556 3.236 1.00 1.00 C ATOM 328 O CYS A 24 7.423 -7.740 3.453 1.00 1.00 O ATOM 329 CB CYS A 24 9.297 -5.182 2.981 1.00 1.00 C ATOM 330 SG CYS A 24 8.852 -5.166 1.231 1.00 1.00 S ATOM 0 H CYS A 24 9.144 -6.746 5.346 1.00 1.00 H new ATOM 0 HA CYS A 24 7.462 -4.672 4.114 1.00 1.00 H new ATOM 0 HB2 CYS A 24 9.707 -4.208 3.248 1.00 1.00 H new ATOM 0 HB3 CYS A 24 10.089 -5.915 3.136 1.00 1.00 H new ATOM 335 N ILE A 25 6.360 -6.050 2.420 1.00 1.00 N ATOM 336 CA ILE A 25 5.410 -6.881 1.638 1.00 1.00 C ATOM 337 C ILE A 25 5.469 -6.362 0.178 1.00 1.00 C ATOM 338 O ILE A 25 5.709 -5.190 -0.054 1.00 1.00 O ATOM 339 CB ILE A 25 3.954 -6.726 2.184 1.00 1.00 C ATOM 340 CG1 ILE A 25 3.891 -6.865 3.740 1.00 1.00 C ATOM 341 CG2 ILE A 25 3.043 -7.792 1.520 1.00 1.00 C ATOM 342 CD1 ILE A 25 4.288 -8.273 4.232 1.00 1.00 C ATOM 0 H ILE A 25 6.249 -5.048 2.266 1.00 1.00 H new ATOM 0 HA ILE A 25 5.679 -7.935 1.707 1.00 1.00 H new ATOM 0 HB ILE A 25 3.606 -5.724 1.935 1.00 1.00 H new ATOM 0 HG12 ILE A 25 4.553 -6.127 4.193 1.00 1.00 H new ATOM 0 HG13 ILE A 25 2.880 -6.638 4.080 1.00 1.00 H new ATOM 0 HG21 ILE A 25 2.026 -7.688 1.898 1.00 1.00 H new ATOM 0 HG22 ILE A 25 3.045 -7.650 0.439 1.00 1.00 H new ATOM 0 HG23 ILE A 25 3.417 -8.788 1.756 1.00 1.00 H new ATOM 0 HD11 ILE A 25 4.225 -8.309 5.320 1.00 1.00 H new ATOM 0 HD12 ILE A 25 3.611 -9.012 3.805 1.00 1.00 H new ATOM 0 HD13 ILE A 25 5.309 -8.493 3.920 1.00 1.00 H new ATOM 354 N ASN A 26 5.226 -7.242 -0.747 1.00 1.00 N ATOM 355 CA ASN A 26 5.264 -6.831 -2.185 1.00 1.00 C ATOM 356 C ASN A 26 3.967 -6.106 -2.580 1.00 1.00 C ATOM 357 O ASN A 26 3.687 -5.875 -3.740 1.00 1.00 O ATOM 358 CB ASN A 26 5.464 -8.094 -3.042 1.00 1.00 C ATOM 359 CG ASN A 26 6.807 -8.738 -2.667 1.00 1.00 C ATOM 360 OD1 ASN A 26 7.859 -8.149 -2.818 1.00 1.00 O ATOM 361 ND2 ASN A 26 6.813 -9.947 -2.175 1.00 1.00 N ATOM 0 H ASN A 26 5.004 -8.223 -0.578 1.00 1.00 H new ATOM 0 HA ASN A 26 6.088 -6.136 -2.349 1.00 1.00 H new ATOM 0 HB2 ASN A 26 4.648 -8.797 -2.874 1.00 1.00 H new ATOM 0 HB3 ASN A 26 5.451 -7.837 -4.101 1.00 1.00 H new ATOM 0 HD21 ASN A 26 7.696 -10.390 -1.921 1.00 1.00 H new ATOM 0 HD22 ASN A 26 5.935 -10.449 -2.045 1.00 1.00 H new ATOM 368 N LYS A 27 3.218 -5.780 -1.562 1.00 1.00 N ATOM 369 CA LYS A 27 1.939 -5.081 -1.628 1.00 1.00 C ATOM 370 C LYS A 27 2.167 -3.698 -0.988 1.00 1.00 C ATOM 371 O LYS A 27 1.659 -2.701 -1.464 1.00 1.00 O ATOM 372 CB LYS A 27 1.030 -6.015 -0.879 1.00 1.00 C ATOM 373 CG LYS A 27 -0.343 -5.490 -0.776 1.00 1.00 C ATOM 374 CD LYS A 27 -0.568 -4.526 0.409 1.00 1.00 C ATOM 375 CE LYS A 27 -0.283 -5.233 1.758 1.00 1.00 C ATOM 376 NZ LYS A 27 -1.132 -6.451 1.905 1.00 1.00 N ATOM 0 H LYS A 27 3.489 -6.003 -0.604 1.00 1.00 H new ATOM 0 HA LYS A 27 1.510 -4.874 -2.608 1.00 1.00 H new ATOM 0 HB2 LYS A 27 1.011 -6.982 -1.382 1.00 1.00 H new ATOM 0 HB3 LYS A 27 1.429 -6.184 0.121 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -0.592 -4.972 -1.702 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -1.034 -6.328 -0.684 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.082 -3.657 0.305 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -1.595 -4.160 0.395 1.00 1.00 H new ATOM 0 HE2 LYS A 27 0.770 -5.509 1.814 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -0.477 -4.547 2.582 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -1.093 -6.784 2.889 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -2.115 -6.221 1.656 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -0.780 -7.198 1.272 1.00 1.00 H new ATOM 390 N SER A 28 2.935 -3.696 0.064 1.00 1.00 N ATOM 391 CA SER A 28 3.252 -2.432 0.807 1.00 1.00 C ATOM 392 C SER A 28 4.365 -2.661 1.831 1.00 1.00 C ATOM 393 O SER A 28 4.811 -3.771 2.046 1.00 1.00 O ATOM 394 CB SER A 28 1.989 -1.920 1.537 1.00 1.00 C ATOM 395 OG SER A 28 1.642 -2.962 2.438 1.00 1.00 O ATOM 0 H SER A 28 3.369 -4.533 0.453 1.00 1.00 H new ATOM 0 HA SER A 28 3.589 -1.691 0.082 1.00 1.00 H new ATOM 0 HB2 SER A 28 2.189 -0.989 2.067 1.00 1.00 H new ATOM 0 HB3 SER A 28 1.180 -1.719 0.834 1.00 1.00 H new ATOM 0 HG SER A 28 0.842 -2.705 2.943 1.00 1.00 H new ATOM 401 N CYS A 29 4.770 -1.579 2.438 1.00 1.00 N ATOM 402 CA CYS A 29 5.838 -1.619 3.468 1.00 1.00 C ATOM 403 C CYS A 29 5.201 -1.564 4.851 1.00 1.00 C ATOM 404 O CYS A 29 4.103 -1.071 5.018 1.00 1.00 O ATOM 405 CB CYS A 29 6.776 -0.437 3.228 1.00 1.00 C ATOM 406 SG CYS A 29 7.704 0.325 4.577 1.00 1.00 S ATOM 0 H CYS A 29 4.394 -0.649 2.256 1.00 1.00 H new ATOM 0 HA CYS A 29 6.415 -2.541 3.406 1.00 1.00 H new ATOM 0 HB2 CYS A 29 7.505 -0.758 2.484 1.00 1.00 H new ATOM 0 HB3 CYS A 29 6.180 0.352 2.769 1.00 1.00 H new ATOM 411 N LYS A 30 5.938 -2.086 5.796 1.00 1.00 N ATOM 412 CA LYS A 30 5.476 -2.131 7.218 1.00 1.00 C ATOM 413 C LYS A 30 6.531 -1.442 8.095 1.00 1.00 C ATOM 414 O LYS A 30 7.692 -1.802 8.073 1.00 1.00 O ATOM 415 CB LYS A 30 5.291 -3.629 7.567 1.00 1.00 C ATOM 416 CG LYS A 30 4.308 -3.878 8.740 1.00 1.00 C ATOM 417 CD LYS A 30 4.779 -3.291 10.087 1.00 1.00 C ATOM 418 CE LYS A 30 6.135 -3.888 10.514 1.00 1.00 C ATOM 419 NZ LYS A 30 6.487 -3.400 11.875 1.00 1.00 N ATOM 0 H LYS A 30 6.861 -2.492 5.640 1.00 1.00 H new ATOM 0 HA LYS A 30 4.535 -1.607 7.383 1.00 1.00 H new ATOM 0 HB2 LYS A 30 4.931 -4.157 6.684 1.00 1.00 H new ATOM 0 HB3 LYS A 30 6.261 -4.057 7.820 1.00 1.00 H new ATOM 0 HG2 LYS A 30 3.339 -3.448 8.487 1.00 1.00 H new ATOM 0 HG3 LYS A 30 4.160 -4.952 8.855 1.00 1.00 H new ATOM 0 HD2 LYS A 30 4.866 -2.208 10.004 1.00 1.00 H new ATOM 0 HD3 LYS A 30 4.032 -3.493 10.855 1.00 1.00 H new ATOM 0 HE2 LYS A 30 6.083 -4.977 10.509 1.00 1.00 H new ATOM 0 HE3 LYS A 30 6.910 -3.603 9.802 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 7.521 -3.333 11.963 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 6.065 -2.462 12.027 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 6.121 -4.064 12.587 1.00 1.00 H new ATOM 433 N CYS A 31 6.068 -0.476 8.850 1.00 1.00 N ATOM 434 CA CYS A 31 6.939 0.308 9.770 1.00 1.00 C ATOM 435 C CYS A 31 6.888 -0.288 11.170 1.00 1.00 C ATOM 436 O CYS A 31 5.843 -0.736 11.599 1.00 1.00 O ATOM 437 CB CYS A 31 6.394 1.753 9.747 1.00 1.00 C ATOM 438 SG CYS A 31 6.979 3.057 10.864 1.00 1.00 S ATOM 0 H CYS A 31 5.088 -0.192 8.864 1.00 1.00 H new ATOM 0 HA CYS A 31 7.984 0.289 9.461 1.00 1.00 H new ATOM 0 HB2 CYS A 31 6.548 2.124 8.734 1.00 1.00 H new ATOM 0 HB3 CYS A 31 5.317 1.678 9.899 1.00 1.00 H new ATOM 443 N TYR A 32 8.012 -0.283 11.844 1.00 1.00 N ATOM 444 CA TYR A 32 8.082 -0.852 13.205 1.00 1.00 C ATOM 445 C TYR A 32 7.809 0.332 14.057 1.00 1.00 C ATOM 446 O TYR A 32 6.774 0.417 14.689 1.00 1.00 O ATOM 447 CB TYR A 32 9.490 -1.440 13.383 1.00 1.00 C ATOM 448 CG TYR A 32 9.408 -2.825 14.037 1.00 1.00 C ATOM 449 CD1 TYR A 32 9.111 -3.928 13.257 1.00 1.00 C ATOM 450 CD2 TYR A 32 9.621 -2.995 15.388 1.00 1.00 C ATOM 451 CE1 TYR A 32 9.028 -5.182 13.815 1.00 1.00 C ATOM 452 CE2 TYR A 32 9.537 -4.254 15.950 1.00 1.00 C ATOM 453 CZ TYR A 32 9.239 -5.354 15.165 1.00 1.00 C ATOM 454 OH TYR A 32 9.156 -6.609 15.732 1.00 1.00 O ATOM 0 H TYR A 32 8.891 0.099 11.495 1.00 1.00 H new ATOM 0 HA TYR A 32 7.390 -1.661 13.439 1.00 1.00 H new ATOM 0 HB2 TYR A 32 9.985 -1.516 12.415 1.00 1.00 H new ATOM 0 HB3 TYR A 32 10.095 -0.774 13.999 1.00 1.00 H new ATOM 0 HD1 TYR A 32 8.942 -3.803 12.198 1.00 1.00 H new ATOM 0 HD2 TYR A 32 9.854 -2.142 16.008 1.00 1.00 H new ATOM 0 HE1 TYR A 32 8.797 -6.034 13.193 1.00 1.00 H new ATOM 0 HE2 TYR A 32 9.705 -4.381 17.009 1.00 1.00 H new ATOM 0 HH TYR A 32 9.334 -6.546 16.694 1.00 1.00 H new ATOM 464 N GLY A 33 8.775 1.200 14.033 1.00 1.00 N ATOM 465 CA GLY A 33 8.772 2.459 14.743 1.00 1.00 C ATOM 466 C GLY A 33 7.375 2.996 15.053 1.00 1.00 C ATOM 467 O GLY A 33 7.040 3.363 16.162 1.00 1.00 O ATOM 0 H GLY A 33 9.629 1.050 13.496 1.00 1.00 H new ATOM 0 HA2 GLY A 33 9.319 2.338 15.678 1.00 1.00 H new ATOM 0 HA3 GLY A 33 9.311 3.199 14.152 1.00 1.00 H new ATOM 471 N CYS A 34 6.628 2.997 13.975 1.00 1.00 N ATOM 472 CA CYS A 34 5.227 3.454 13.935 1.00 1.00 C ATOM 473 C CYS A 34 4.301 2.277 13.611 1.00 1.00 C ATOM 474 O CYS A 34 3.346 2.002 14.310 1.00 1.00 O ATOM 475 CB CYS A 34 5.126 4.551 12.867 1.00 1.00 C ATOM 476 SG CYS A 34 5.320 4.183 11.106 1.00 1.00 S ATOM 0 H CYS A 34 6.970 2.675 13.070 1.00 1.00 H new ATOM 0 HA CYS A 34 4.919 3.853 14.902 1.00 1.00 H new ATOM 0 HB2 CYS A 34 4.149 5.019 12.986 1.00 1.00 H new ATOM 0 HB3 CYS A 34 5.873 5.305 13.116 1.00 1.00 H new