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 7 LYS NZ :NH3+ 165:sc= 0.998 (180deg=0.272) USER MOD Set 1.2: A 10 TYR OH : rot 30:sc= 0.126 USER MOD Single : A 2 SER OG : rot 33:sc= 0.306 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.299 USER MOD Single : A 15 LYS NZ :NH3+ -109:sc= -2.68 (180deg=-4.92!) USER MOD Single : A 16 GLN :FLIP amide:sc= -0.505 F(o=-2.3,f=-0.5) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0682 K(o=-0.068,f=-2.3) USER MOD Single : A 23 LYS NZ :NH3+ -99:sc= -2.51! (180deg=-2.99!) USER MOD Single : A 26 ASN : amide:sc= 0.271 K(o=0.27,f=-2.9!) USER MOD Single : A 27 LYS NZ :NH3+ -108:sc= -2.72! (180deg=-5.29!) USER MOD Single : A 28 SER OG : rot -9:sc= 0.593 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 3.823 -1.320 -2.509 1.00 1.00 N ATOM 20 CA SER A 2 4.585 -2.585 -2.767 1.00 1.00 C ATOM 21 C SER A 2 6.098 -2.395 -2.682 1.00 1.00 C ATOM 22 O SER A 2 6.658 -1.560 -3.367 1.00 1.00 O ATOM 23 CB SER A 2 4.191 -3.111 -4.166 1.00 1.00 C ATOM 24 OG SER A 2 4.470 -2.053 -5.073 1.00 1.00 O ATOM 0 HA SER A 2 4.324 -3.305 -1.991 1.00 1.00 H new ATOM 0 HB2 SER A 2 4.760 -4.005 -4.422 1.00 1.00 H new ATOM 0 HB3 SER A 2 3.136 -3.385 -4.198 1.00 1.00 H new ATOM 0 HG SER A 2 5.245 -1.545 -4.755 1.00 1.00 H new ATOM 30 N CYS A 3 6.696 -3.188 -1.830 1.00 1.00 N ATOM 31 CA CYS A 3 8.186 -3.102 -1.647 1.00 1.00 C ATOM 32 C CYS A 3 8.841 -4.437 -2.024 1.00 1.00 C ATOM 33 O CYS A 3 8.164 -5.342 -2.473 1.00 1.00 O ATOM 34 CB CYS A 3 8.460 -2.762 -0.187 1.00 1.00 C ATOM 35 SG CYS A 3 7.790 -3.986 0.938 1.00 1.00 S ATOM 0 H CYS A 3 6.226 -3.887 -1.255 1.00 1.00 H new ATOM 0 HA CYS A 3 8.606 -2.331 -2.293 1.00 1.00 H new ATOM 0 HB2 CYS A 3 9.536 -2.680 -0.032 1.00 1.00 H new ATOM 0 HB3 CYS A 3 8.030 -1.787 0.043 1.00 1.00 H new ATOM 40 N THR A 4 10.135 -4.521 -1.830 1.00 1.00 N ATOM 41 CA THR A 4 10.876 -5.782 -2.166 1.00 1.00 C ATOM 42 C THR A 4 11.481 -6.398 -0.900 1.00 1.00 C ATOM 43 O THR A 4 11.369 -7.588 -0.678 1.00 1.00 O ATOM 44 CB THR A 4 11.985 -5.438 -3.180 1.00 1.00 C ATOM 45 OG1 THR A 4 11.292 -4.868 -4.281 1.00 1.00 O ATOM 46 CG2 THR A 4 12.638 -6.705 -3.761 1.00 1.00 C ATOM 0 H THR A 4 10.713 -3.770 -1.453 1.00 1.00 H new ATOM 0 HA THR A 4 10.192 -6.512 -2.599 1.00 1.00 H new ATOM 0 HB THR A 4 12.741 -4.815 -2.702 1.00 1.00 H new ATOM 0 HG1 THR A 4 11.934 -4.617 -4.978 1.00 1.00 H new ATOM 0 HG21 THR A 4 13.414 -6.421 -4.471 1.00 1.00 H new ATOM 0 HG22 THR A 4 13.080 -7.289 -2.954 1.00 1.00 H new ATOM 0 HG23 THR A 4 11.882 -7.303 -4.270 1.00 1.00 H new ATOM 54 N GLY A 5 12.103 -5.559 -0.114 1.00 1.00 N ATOM 55 CA GLY A 5 12.746 -6.013 1.144 1.00 1.00 C ATOM 56 C GLY A 5 12.630 -4.938 2.227 1.00 1.00 C ATOM 57 O GLY A 5 12.149 -3.851 1.976 1.00 1.00 O ATOM 0 H GLY A 5 12.191 -4.560 -0.299 1.00 1.00 H new ATOM 0 HA2 GLY A 5 12.276 -6.935 1.487 1.00 1.00 H new ATOM 0 HA3 GLY A 5 13.796 -6.240 0.961 1.00 1.00 H new ATOM 61 N SER A 6 13.080 -5.273 3.413 1.00 1.00 N ATOM 62 CA SER A 6 13.026 -4.297 4.547 1.00 1.00 C ATOM 63 C SER A 6 13.870 -3.083 4.121 1.00 1.00 C ATOM 64 O SER A 6 13.486 -1.949 4.325 1.00 1.00 O ATOM 65 CB SER A 6 13.600 -4.968 5.817 1.00 1.00 C ATOM 66 OG SER A 6 14.900 -5.416 5.460 1.00 1.00 O ATOM 0 H SER A 6 13.483 -6.181 3.644 1.00 1.00 H new ATOM 0 HA SER A 6 12.008 -3.981 4.774 1.00 1.00 H new ATOM 0 HB2 SER A 6 13.643 -4.263 6.647 1.00 1.00 H new ATOM 0 HB3 SER A 6 12.973 -5.800 6.138 1.00 1.00 H new ATOM 0 HG SER A 6 15.319 -5.852 6.231 1.00 1.00 H new ATOM 72 N LYS A 7 15.002 -3.396 3.541 1.00 1.00 N ATOM 73 CA LYS A 7 15.977 -2.372 3.038 1.00 1.00 C ATOM 74 C LYS A 7 15.225 -1.380 2.135 1.00 1.00 C ATOM 75 O LYS A 7 15.479 -0.192 2.143 1.00 1.00 O ATOM 76 CB LYS A 7 17.095 -3.063 2.210 1.00 1.00 C ATOM 77 CG LYS A 7 17.674 -4.355 2.871 1.00 1.00 C ATOM 78 CD LYS A 7 18.576 -4.120 4.113 1.00 1.00 C ATOM 79 CE LYS A 7 17.822 -3.474 5.284 1.00 1.00 C ATOM 80 NZ LYS A 7 18.593 -3.665 6.545 1.00 1.00 N ATOM 0 H LYS A 7 15.304 -4.358 3.389 1.00 1.00 H new ATOM 0 HA LYS A 7 16.428 -1.853 3.884 1.00 1.00 H new ATOM 0 HB2 LYS A 7 16.699 -3.317 1.227 1.00 1.00 H new ATOM 0 HB3 LYS A 7 17.907 -2.353 2.053 1.00 1.00 H new ATOM 0 HG2 LYS A 7 16.843 -4.997 3.163 1.00 1.00 H new ATOM 0 HG3 LYS A 7 18.250 -4.899 2.122 1.00 1.00 H new ATOM 0 HD2 LYS A 7 18.994 -5.073 4.438 1.00 1.00 H new ATOM 0 HD3 LYS A 7 19.415 -3.483 3.832 1.00 1.00 H new ATOM 0 HE2 LYS A 7 17.676 -2.411 5.093 1.00 1.00 H new ATOM 0 HE3 LYS A 7 16.832 -3.919 5.381 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 18.225 -3.024 7.277 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 18.496 -4.650 6.866 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 19.597 -3.455 6.373 1.00 1.00 H new ATOM 94 N ASP A 8 14.310 -1.931 1.378 1.00 1.00 N ATOM 95 CA ASP A 8 13.476 -1.124 0.439 1.00 1.00 C ATOM 96 C ASP A 8 12.514 -0.273 1.277 1.00 1.00 C ATOM 97 O ASP A 8 12.322 0.889 1.026 1.00 1.00 O ATOM 98 CB ASP A 8 12.685 -2.079 -0.450 1.00 1.00 C ATOM 99 CG ASP A 8 12.086 -1.327 -1.654 1.00 1.00 C ATOM 100 OD1 ASP A 8 12.880 -0.856 -2.451 1.00 1.00 O ATOM 101 OD2 ASP A 8 10.870 -1.264 -1.706 1.00 1.00 O ATOM 0 H ASP A 8 14.102 -2.930 1.372 1.00 1.00 H new ATOM 0 HA ASP A 8 14.095 -0.480 -0.186 1.00 1.00 H new ATOM 0 HB2 ASP A 8 13.335 -2.880 -0.801 1.00 1.00 H new ATOM 0 HB3 ASP A 8 11.887 -2.546 0.128 1.00 1.00 H new ATOM 106 N CYS A 9 11.947 -0.932 2.253 1.00 1.00 N ATOM 107 CA CYS A 9 10.973 -0.276 3.183 1.00 1.00 C ATOM 108 C CYS A 9 11.631 0.735 4.139 1.00 1.00 C ATOM 109 O CYS A 9 10.943 1.457 4.838 1.00 1.00 O ATOM 110 CB CYS A 9 10.268 -1.404 3.957 1.00 1.00 C ATOM 111 SG CYS A 9 8.900 -0.980 5.064 1.00 1.00 S ATOM 0 H CYS A 9 12.120 -1.918 2.451 1.00 1.00 H new ATOM 0 HA CYS A 9 10.262 0.314 2.605 1.00 1.00 H new ATOM 0 HB2 CYS A 9 9.891 -2.120 3.226 1.00 1.00 H new ATOM 0 HB3 CYS A 9 11.024 -1.920 4.549 1.00 1.00 H new ATOM 116 N TYR A 10 12.944 0.776 4.141 1.00 1.00 N ATOM 117 CA TYR A 10 13.702 1.728 5.012 1.00 1.00 C ATOM 118 C TYR A 10 13.568 3.188 4.546 1.00 1.00 C ATOM 119 O TYR A 10 13.605 4.096 5.351 1.00 1.00 O ATOM 120 CB TYR A 10 15.180 1.355 5.012 1.00 1.00 C ATOM 121 CG TYR A 10 15.521 0.227 6.014 1.00 1.00 C ATOM 122 CD1 TYR A 10 14.564 -0.588 6.579 1.00 1.00 C ATOM 123 CD2 TYR A 10 16.842 0.035 6.365 1.00 1.00 C ATOM 124 CE1 TYR A 10 14.924 -1.576 7.467 1.00 1.00 C ATOM 125 CE2 TYR A 10 17.201 -0.940 7.254 1.00 1.00 C ATOM 126 CZ TYR A 10 16.243 -1.761 7.811 1.00 1.00 C ATOM 127 OH TYR A 10 16.596 -2.756 8.704 1.00 1.00 O ATOM 0 H TYR A 10 13.532 0.176 3.563 1.00 1.00 H new ATOM 0 HA TYR A 10 13.277 1.651 6.013 1.00 1.00 H new ATOM 0 HB2 TYR A 10 15.470 1.042 4.009 1.00 1.00 H new ATOM 0 HB3 TYR A 10 15.772 2.238 5.253 1.00 1.00 H new ATOM 0 HD1 TYR A 10 13.524 -0.450 6.323 1.00 1.00 H new ATOM 0 HD2 TYR A 10 17.604 0.665 5.931 1.00 1.00 H new ATOM 0 HE1 TYR A 10 14.164 -2.212 7.897 1.00 1.00 H new ATOM 0 HE2 TYR A 10 18.240 -1.068 7.521 1.00 1.00 H new ATOM 0 HH TYR A 10 15.960 -3.498 8.635 1.00 1.00 H new ATOM 137 N ALA A 11 13.423 3.368 3.258 1.00 1.00 N ATOM 138 CA ALA A 11 13.282 4.739 2.677 1.00 1.00 C ATOM 139 C ALA A 11 11.922 5.389 3.039 1.00 1.00 C ATOM 140 O ALA A 11 11.916 6.544 3.426 1.00 1.00 O ATOM 141 CB ALA A 11 13.434 4.640 1.146 1.00 1.00 C ATOM 0 H ALA A 11 13.396 2.612 2.574 1.00 1.00 H new ATOM 0 HA ALA A 11 14.059 5.377 3.098 1.00 1.00 H new ATOM 0 HB1 ALA A 11 13.334 5.632 0.706 1.00 1.00 H new ATOM 0 HB2 ALA A 11 14.416 4.233 0.903 1.00 1.00 H new ATOM 0 HB3 ALA A 11 12.660 3.985 0.745 1.00 1.00 H new ATOM 147 N PRO A 12 10.816 4.677 2.925 1.00 1.00 N ATOM 148 CA PRO A 12 9.481 5.195 3.316 1.00 1.00 C ATOM 149 C PRO A 12 9.549 5.225 4.835 1.00 1.00 C ATOM 150 O PRO A 12 9.171 6.212 5.424 1.00 1.00 O ATOM 151 CB PRO A 12 8.484 4.195 2.737 1.00 1.00 C ATOM 152 CG PRO A 12 9.260 2.884 2.852 1.00 1.00 C ATOM 153 CD PRO A 12 10.696 3.282 2.429 1.00 1.00 C ATOM 0 HA PRO A 12 9.189 6.183 2.959 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.553 4.171 3.303 1.00 1.00 H new ATOM 0 HB3 PRO A 12 8.223 4.428 1.704 1.00 1.00 H new ATOM 0 HG2 PRO A 12 9.235 2.489 3.868 1.00 1.00 H new ATOM 0 HG3 PRO A 12 8.847 2.114 2.200 1.00 1.00 H new ATOM 0 HD2 PRO A 12 11.444 2.629 2.877 1.00 1.00 H new ATOM 0 HD3 PRO A 12 10.829 3.225 1.349 1.00 1.00 H new ATOM 161 N CYS A 13 10.018 4.146 5.418 1.00 1.00 N ATOM 162 CA CYS A 13 10.141 4.086 6.932 1.00 1.00 C ATOM 163 C CYS A 13 10.673 5.410 7.495 1.00 1.00 C ATOM 164 O CYS A 13 10.088 6.069 8.337 1.00 1.00 O ATOM 165 CB CYS A 13 11.109 2.975 7.295 1.00 1.00 C ATOM 166 SG CYS A 13 12.080 3.034 8.823 1.00 1.00 S ATOM 0 H CYS A 13 10.321 3.306 4.926 1.00 1.00 H new ATOM 0 HA CYS A 13 9.155 3.900 7.357 1.00 1.00 H new ATOM 0 HB2 CYS A 13 10.535 2.049 7.319 1.00 1.00 H new ATOM 0 HB3 CYS A 13 11.818 2.889 6.471 1.00 1.00 H new ATOM 171 N ARG A 14 11.819 5.698 6.950 1.00 1.00 N ATOM 172 CA ARG A 14 12.591 6.932 7.286 1.00 1.00 C ATOM 173 C ARG A 14 11.727 8.167 7.004 1.00 1.00 C ATOM 174 O ARG A 14 11.416 8.921 7.903 1.00 1.00 O ATOM 175 CB ARG A 14 13.853 6.931 6.445 1.00 1.00 C ATOM 176 CG ARG A 14 14.729 8.102 6.718 1.00 1.00 C ATOM 177 CD ARG A 14 16.000 8.057 5.845 1.00 1.00 C ATOM 178 NE ARG A 14 16.766 6.816 6.172 1.00 1.00 N ATOM 179 CZ ARG A 14 17.976 6.901 6.652 1.00 1.00 C ATOM 180 NH1 ARG A 14 18.135 7.071 7.935 1.00 1.00 N ATOM 181 NH2 ARG A 14 18.988 6.813 5.832 1.00 1.00 N ATOM 0 H ARG A 14 12.273 5.105 6.256 1.00 1.00 H new ATOM 0 HA ARG A 14 12.863 6.955 8.341 1.00 1.00 H new ATOM 0 HB2 ARG A 14 14.410 6.014 6.636 1.00 1.00 H new ATOM 0 HB3 ARG A 14 13.581 6.925 5.390 1.00 1.00 H new ATOM 0 HG2 ARG A 14 14.181 9.024 6.522 1.00 1.00 H new ATOM 0 HG3 ARG A 14 15.008 8.115 7.772 1.00 1.00 H new ATOM 0 HD2 ARG A 14 15.733 8.068 4.788 1.00 1.00 H new ATOM 0 HD3 ARG A 14 16.614 8.939 6.027 1.00 1.00 H new ATOM 0 HE ARG A 14 16.342 5.901 6.020 1.00 1.00 H new ATOM 0 HH11 ARG A 14 17.321 7.135 8.546 1.00 1.00 H new ATOM 0 HH12 ARG A 14 19.074 7.140 8.328 1.00 1.00 H new ATOM 0 HH21 ARG A 14 18.826 6.680 4.834 1.00 1.00 H new ATOM 0 HH22 ARG A 14 19.941 6.877 6.189 1.00 1.00 H new ATOM 195 N LYS A 15 11.386 8.303 5.748 1.00 1.00 N ATOM 196 CA LYS A 15 10.545 9.441 5.256 1.00 1.00 C ATOM 197 C LYS A 15 9.368 9.755 6.199 1.00 1.00 C ATOM 198 O LYS A 15 9.116 10.896 6.534 1.00 1.00 O ATOM 199 CB LYS A 15 10.035 9.060 3.854 1.00 1.00 C ATOM 200 CG LYS A 15 9.252 10.222 3.200 1.00 1.00 C ATOM 201 CD LYS A 15 8.636 9.804 1.836 1.00 1.00 C ATOM 202 CE LYS A 15 9.712 9.418 0.788 1.00 1.00 C ATOM 203 NZ LYS A 15 10.319 8.089 1.093 1.00 1.00 N ATOM 0 H LYS A 15 11.665 7.649 5.017 1.00 1.00 H new ATOM 0 HA LYS A 15 11.148 10.348 5.222 1.00 1.00 H new ATOM 0 HB2 LYS A 15 10.879 8.787 3.221 1.00 1.00 H new ATOM 0 HB3 LYS A 15 9.393 8.182 3.926 1.00 1.00 H new ATOM 0 HG2 LYS A 15 8.459 10.550 3.872 1.00 1.00 H new ATOM 0 HG3 LYS A 15 9.918 11.072 3.053 1.00 1.00 H new ATOM 0 HD2 LYS A 15 7.964 8.960 1.989 1.00 1.00 H new ATOM 0 HD3 LYS A 15 8.033 10.625 1.447 1.00 1.00 H new ATOM 0 HE2 LYS A 15 9.263 9.395 -0.205 1.00 1.00 H new ATOM 0 HE3 LYS A 15 10.492 10.179 0.768 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 11.297 8.221 1.421 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 9.765 7.617 1.836 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 10.318 7.502 0.235 1.00 1.00 H new ATOM 217 N GLN A 16 8.694 8.704 6.591 1.00 1.00 N ATOM 218 CA GLN A 16 7.517 8.803 7.497 1.00 1.00 C ATOM 219 C GLN A 16 7.904 9.181 8.925 1.00 1.00 C ATOM 220 O GLN A 16 7.550 10.244 9.400 1.00 1.00 O ATOM 221 CB GLN A 16 6.788 7.445 7.490 1.00 1.00 C ATOM 222 CG GLN A 16 6.239 7.164 6.073 1.00 1.00 C ATOM 223 CD GLN A 16 5.644 5.748 5.961 1.00 1.00 C ATOM 224 OE1 GLN A 16 5.587 4.968 7.005 1.00 1.00 O flip ATOM 225 NE2 GLN A 16 5.219 5.337 4.899 1.00 1.00 N flip ATOM 0 H GLN A 16 8.922 7.751 6.309 1.00 1.00 H new ATOM 0 HA GLN A 16 6.868 9.599 7.131 1.00 1.00 H new ATOM 0 HB2 GLN A 16 7.472 6.651 7.791 1.00 1.00 H new ATOM 0 HB3 GLN A 16 5.972 7.454 8.213 1.00 1.00 H new ATOM 0 HG2 GLN A 16 5.474 7.900 5.827 1.00 1.00 H new ATOM 0 HG3 GLN A 16 7.040 7.281 5.343 1.00 1.00 H new ATOM 0 HE21 GLN A 16 5.255 5.932 4.071 1.00 1.00 H new ATOM 0 HE22 GLN A 16 4.827 4.398 4.836 1.00 1.00 H new ATOM 234 N THR A 17 8.617 8.285 9.563 1.00 1.00 N ATOM 235 CA THR A 17 9.064 8.496 10.958 1.00 1.00 C ATOM 236 C THR A 17 10.544 8.194 11.237 1.00 1.00 C ATOM 237 O THR A 17 11.218 9.004 11.846 1.00 1.00 O ATOM 238 CB THR A 17 8.135 7.631 11.859 1.00 1.00 C ATOM 239 OG1 THR A 17 8.631 7.776 13.184 1.00 1.00 O ATOM 240 CG2 THR A 17 8.226 6.120 11.535 1.00 1.00 C ATOM 0 H THR A 17 8.910 7.397 9.157 1.00 1.00 H new ATOM 0 HA THR A 17 8.987 9.561 11.175 1.00 1.00 H new ATOM 0 HB THR A 17 7.105 7.957 11.712 1.00 1.00 H new ATOM 0 HG1 THR A 17 8.079 7.250 13.799 1.00 1.00 H new ATOM 0 HG21 THR A 17 7.557 5.566 12.194 1.00 1.00 H new ATOM 0 HG22 THR A 17 7.935 5.952 10.498 1.00 1.00 H new ATOM 0 HG23 THR A 17 9.250 5.777 11.685 1.00 1.00 H new ATOM 248 N GLY A 18 11.002 7.053 10.791 1.00 1.00 N ATOM 249 CA GLY A 18 12.429 6.665 11.024 1.00 1.00 C ATOM 250 C GLY A 18 12.390 5.490 11.994 1.00 1.00 C ATOM 251 O GLY A 18 12.774 5.601 13.142 1.00 1.00 O ATOM 0 H GLY A 18 10.449 6.370 10.274 1.00 1.00 H new ATOM 0 HA2 GLY A 18 12.915 6.384 10.090 1.00 1.00 H new ATOM 0 HA3 GLY A 18 12.997 7.497 11.441 1.00 1.00 H new ATOM 255 N CYS A 19 11.918 4.389 11.472 1.00 1.00 N ATOM 256 CA CYS A 19 11.801 3.130 12.269 1.00 1.00 C ATOM 257 C CYS A 19 13.200 2.490 12.443 1.00 1.00 C ATOM 258 O CYS A 19 14.066 2.722 11.621 1.00 1.00 O ATOM 259 CB CYS A 19 10.870 2.190 11.506 1.00 1.00 C ATOM 260 SG CYS A 19 11.526 1.473 9.975 1.00 1.00 S ATOM 0 H CYS A 19 11.602 4.307 10.506 1.00 1.00 H new ATOM 0 HA CYS A 19 11.399 3.331 13.262 1.00 1.00 H new ATOM 0 HB2 CYS A 19 10.588 1.374 12.172 1.00 1.00 H new ATOM 0 HB3 CYS A 19 9.957 2.735 11.264 1.00 1.00 H new ATOM 265 N PRO A 20 13.400 1.714 13.491 1.00 1.00 N ATOM 266 CA PRO A 20 14.644 0.908 13.670 1.00 1.00 C ATOM 267 C PRO A 20 14.817 -0.034 12.478 1.00 1.00 C ATOM 268 O PRO A 20 15.768 0.049 11.727 1.00 1.00 O ATOM 269 CB PRO A 20 14.435 0.207 15.028 1.00 1.00 C ATOM 270 CG PRO A 20 12.889 0.145 15.168 1.00 1.00 C ATOM 271 CD PRO A 20 12.445 1.510 14.620 1.00 1.00 C ATOM 0 HA PRO A 20 15.570 1.482 13.691 1.00 1.00 H new ATOM 0 HB2 PRO A 20 14.880 -0.788 15.039 1.00 1.00 H new ATOM 0 HB3 PRO A 20 14.890 0.768 15.844 1.00 1.00 H new ATOM 0 HG2 PRO A 20 12.463 -0.679 14.595 1.00 1.00 H new ATOM 0 HG3 PRO A 20 12.582 0.005 16.204 1.00 1.00 H new ATOM 0 HD2 PRO A 20 11.409 1.497 14.281 1.00 1.00 H new ATOM 0 HD3 PRO A 20 12.525 2.297 15.370 1.00 1.00 H new ATOM 279 N ASN A 21 13.869 -0.925 12.362 1.00 1.00 N ATOM 280 CA ASN A 21 13.828 -1.937 11.286 1.00 1.00 C ATOM 281 C ASN A 21 12.452 -1.813 10.629 1.00 1.00 C ATOM 282 O ASN A 21 11.596 -1.113 11.135 1.00 1.00 O ATOM 283 CB ASN A 21 14.013 -3.341 11.887 1.00 1.00 C ATOM 284 CG ASN A 21 15.405 -3.448 12.524 1.00 1.00 C ATOM 285 OD1 ASN A 21 15.720 -2.783 13.491 1.00 1.00 O ATOM 286 ND2 ASN A 21 16.273 -4.276 12.009 1.00 1.00 N ATOM 0 H ASN A 21 13.083 -0.987 13.010 1.00 1.00 H new ATOM 0 HA ASN A 21 14.623 -1.782 10.557 1.00 1.00 H new ATOM 0 HB2 ASN A 21 13.244 -3.532 12.635 1.00 1.00 H new ATOM 0 HB3 ASN A 21 13.898 -4.098 11.111 1.00 1.00 H new ATOM 0 HD21 ASN A 21 17.204 -4.359 12.418 1.00 1.00 H new ATOM 0 HD22 ASN A 21 16.021 -4.840 11.197 1.00 1.00 H new ATOM 293 N ALA A 22 12.267 -2.483 9.524 1.00 1.00 N ATOM 294 CA ALA A 22 10.952 -2.418 8.816 1.00 1.00 C ATOM 295 C ALA A 22 10.509 -3.796 8.324 1.00 1.00 C ATOM 296 O ALA A 22 11.295 -4.722 8.277 1.00 1.00 O ATOM 297 CB ALA A 22 11.097 -1.456 7.640 1.00 1.00 C ATOM 0 H ALA A 22 12.969 -3.074 9.079 1.00 1.00 H new ATOM 0 HA ALA A 22 10.186 -2.066 9.508 1.00 1.00 H new ATOM 0 HB1 ALA A 22 10.150 -1.390 7.105 1.00 1.00 H new ATOM 0 HB2 ALA A 22 11.375 -0.469 8.010 1.00 1.00 H new ATOM 0 HB3 ALA A 22 11.870 -1.821 6.964 1.00 1.00 H new ATOM 303 N LYS A 23 9.248 -3.873 7.973 1.00 1.00 N ATOM 304 CA LYS A 23 8.668 -5.160 7.463 1.00 1.00 C ATOM 305 C LYS A 23 8.324 -4.813 6.017 1.00 1.00 C ATOM 306 O LYS A 23 7.819 -3.737 5.766 1.00 1.00 O ATOM 307 CB LYS A 23 7.368 -5.522 8.215 1.00 1.00 C ATOM 308 CG LYS A 23 7.151 -7.053 8.350 1.00 1.00 C ATOM 309 CD LYS A 23 7.184 -7.859 7.036 1.00 1.00 C ATOM 310 CE LYS A 23 5.968 -7.536 6.169 1.00 1.00 C ATOM 311 NZ LYS A 23 5.922 -8.477 5.014 1.00 1.00 N ATOM 0 H LYS A 23 8.590 -3.095 8.018 1.00 1.00 H new ATOM 0 HA LYS A 23 9.345 -6.006 7.583 1.00 1.00 H new ATOM 0 HB2 LYS A 23 7.393 -5.075 9.209 1.00 1.00 H new ATOM 0 HB3 LYS A 23 6.518 -5.085 7.691 1.00 1.00 H new ATOM 0 HG2 LYS A 23 7.916 -7.451 9.016 1.00 1.00 H new ATOM 0 HG3 LYS A 23 6.189 -7.222 8.833 1.00 1.00 H new ATOM 0 HD2 LYS A 23 8.098 -7.631 6.487 1.00 1.00 H new ATOM 0 HD3 LYS A 23 7.204 -8.926 7.259 1.00 1.00 H new ATOM 0 HE2 LYS A 23 5.055 -7.620 6.758 1.00 1.00 H new ATOM 0 HE3 LYS A 23 6.024 -6.507 5.813 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 6.319 -8.013 4.172 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 6.479 -9.327 5.236 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 4.936 -8.749 4.827 1.00 1.00 H new ATOM 325 N CYS A 24 8.593 -5.710 5.106 1.00 1.00 N ATOM 326 CA CYS A 24 8.274 -5.423 3.680 1.00 1.00 C ATOM 327 C CYS A 24 7.386 -6.480 3.033 1.00 1.00 C ATOM 328 O CYS A 24 7.684 -7.657 3.088 1.00 1.00 O ATOM 329 CB CYS A 24 9.560 -5.326 2.880 1.00 1.00 C ATOM 330 SG CYS A 24 9.266 -5.356 1.099 1.00 1.00 S ATOM 0 H CYS A 24 9.016 -6.621 5.286 1.00 1.00 H new ATOM 0 HA CYS A 24 7.725 -4.481 3.673 1.00 1.00 H new ATOM 0 HB2 CYS A 24 10.081 -4.405 3.144 1.00 1.00 H new ATOM 0 HB3 CYS A 24 10.217 -6.153 3.151 1.00 1.00 H new ATOM 335 N ILE A 25 6.322 -6.000 2.434 1.00 1.00 N ATOM 336 CA ILE A 25 5.349 -6.869 1.745 1.00 1.00 C ATOM 337 C ILE A 25 5.383 -6.461 0.256 1.00 1.00 C ATOM 338 O ILE A 25 5.530 -5.298 -0.067 1.00 1.00 O ATOM 339 CB ILE A 25 3.914 -6.636 2.309 1.00 1.00 C ATOM 340 CG1 ILE A 25 3.913 -6.323 3.841 1.00 1.00 C ATOM 341 CG2 ILE A 25 3.141 -7.958 2.099 1.00 1.00 C ATOM 342 CD1 ILE A 25 2.543 -5.756 4.261 1.00 1.00 C ATOM 0 H ILE A 25 6.092 -5.007 2.400 1.00 1.00 H new ATOM 0 HA ILE A 25 5.599 -7.920 1.887 1.00 1.00 H new ATOM 0 HB ILE A 25 3.469 -5.783 1.797 1.00 1.00 H new ATOM 0 HG12 ILE A 25 4.130 -7.230 4.406 1.00 1.00 H new ATOM 0 HG13 ILE A 25 4.700 -5.606 4.075 1.00 1.00 H new ATOM 0 HG21 ILE A 25 2.125 -7.850 2.478 1.00 1.00 H new ATOM 0 HG22 ILE A 25 3.108 -8.195 1.036 1.00 1.00 H new ATOM 0 HG23 ILE A 25 3.644 -8.763 2.635 1.00 1.00 H new ATOM 0 HD11 ILE A 25 2.550 -5.541 5.329 1.00 1.00 H new ATOM 0 HD12 ILE A 25 2.344 -4.839 3.707 1.00 1.00 H new ATOM 0 HD13 ILE A 25 1.764 -6.487 4.044 1.00 1.00 H new ATOM 354 N ASN A 26 5.219 -7.438 -0.585 1.00 1.00 N ATOM 355 CA ASN A 26 5.237 -7.186 -2.066 1.00 1.00 C ATOM 356 C ASN A 26 4.004 -6.395 -2.542 1.00 1.00 C ATOM 357 O ASN A 26 3.763 -6.248 -3.725 1.00 1.00 O ATOM 358 CB ASN A 26 5.297 -8.547 -2.783 1.00 1.00 C ATOM 359 CG ASN A 26 4.077 -9.391 -2.373 1.00 1.00 C ATOM 360 OD1 ASN A 26 3.972 -9.861 -1.258 1.00 1.00 O ATOM 361 ND2 ASN A 26 3.130 -9.604 -3.244 1.00 1.00 N ATOM 0 H ASN A 26 5.071 -8.411 -0.317 1.00 1.00 H new ATOM 0 HA ASN A 26 6.110 -6.578 -2.304 1.00 1.00 H new ATOM 0 HB2 ASN A 26 5.307 -8.402 -3.863 1.00 1.00 H new ATOM 0 HB3 ASN A 26 6.218 -9.068 -2.523 1.00 1.00 H new ATOM 0 HD21 ASN A 26 2.314 -10.159 -2.985 1.00 1.00 H new ATOM 0 HD22 ASN A 26 3.205 -9.215 -4.184 1.00 1.00 H new ATOM 368 N LYS A 27 3.264 -5.918 -1.578 1.00 1.00 N ATOM 369 CA LYS A 27 2.036 -5.129 -1.788 1.00 1.00 C ATOM 370 C LYS A 27 2.153 -3.771 -1.090 1.00 1.00 C ATOM 371 O LYS A 27 1.688 -2.770 -1.603 1.00 1.00 O ATOM 372 CB LYS A 27 0.885 -5.906 -1.209 1.00 1.00 C ATOM 373 CG LYS A 27 0.719 -7.247 -1.965 1.00 1.00 C ATOM 374 CD LYS A 27 -0.347 -8.145 -1.316 1.00 1.00 C ATOM 375 CE LYS A 27 0.043 -8.548 0.107 1.00 1.00 C ATOM 376 NZ LYS A 27 -0.221 -7.441 1.069 1.00 1.00 N ATOM 0 H LYS A 27 3.487 -6.060 -0.593 1.00 1.00 H new ATOM 0 HA LYS A 27 1.880 -4.951 -2.852 1.00 1.00 H new ATOM 0 HB2 LYS A 27 1.059 -6.095 -0.150 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -0.032 -5.322 -1.282 1.00 1.00 H new ATOM 0 HG2 LYS A 27 0.444 -7.048 -3.001 1.00 1.00 H new ATOM 0 HG3 LYS A 27 1.673 -7.773 -1.984 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -1.302 -7.620 -1.297 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -0.487 -9.040 -1.922 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -0.518 -9.434 0.404 1.00 1.00 H new ATOM 0 HE3 LYS A 27 1.099 -8.815 0.136 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 0.682 -7.026 1.377 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -0.798 -6.710 0.607 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -0.731 -7.813 1.895 1.00 1.00 H new ATOM 390 N SER A 28 2.774 -3.800 0.052 1.00 1.00 N ATOM 391 CA SER A 28 2.973 -2.571 0.877 1.00 1.00 C ATOM 392 C SER A 28 4.143 -2.751 1.834 1.00 1.00 C ATOM 393 O SER A 28 4.681 -3.828 1.968 1.00 1.00 O ATOM 394 CB SER A 28 1.697 -2.276 1.694 1.00 1.00 C ATOM 395 OG SER A 28 0.704 -1.966 0.729 1.00 1.00 O ATOM 0 H SER A 28 3.165 -4.648 0.463 1.00 1.00 H new ATOM 0 HA SER A 28 3.185 -1.739 0.205 1.00 1.00 H new ATOM 0 HB2 SER A 28 1.407 -3.137 2.296 1.00 1.00 H new ATOM 0 HB3 SER A 28 1.852 -1.444 2.381 1.00 1.00 H new ATOM 0 HG SER A 28 1.120 -1.888 -0.155 1.00 1.00 H new ATOM 401 N CYS A 29 4.500 -1.672 2.474 1.00 1.00 N ATOM 402 CA CYS A 29 5.615 -1.664 3.451 1.00 1.00 C ATOM 403 C CYS A 29 5.137 -1.176 4.811 1.00 1.00 C ATOM 404 O CYS A 29 4.282 -0.317 4.906 1.00 1.00 O ATOM 405 CB CYS A 29 6.729 -0.771 2.903 1.00 1.00 C ATOM 406 SG CYS A 29 7.698 0.254 4.026 1.00 1.00 S ATOM 0 H CYS A 29 4.046 -0.767 2.352 1.00 1.00 H new ATOM 0 HA CYS A 29 5.995 -2.676 3.590 1.00 1.00 H new ATOM 0 HB2 CYS A 29 7.427 -1.415 2.368 1.00 1.00 H new ATOM 0 HB3 CYS A 29 6.279 -0.107 2.165 1.00 1.00 H new ATOM 411 N LYS A 30 5.728 -1.759 5.822 1.00 1.00 N ATOM 412 CA LYS A 30 5.397 -1.420 7.237 1.00 1.00 C ATOM 413 C LYS A 30 6.636 -0.969 8.013 1.00 1.00 C ATOM 414 O LYS A 30 7.753 -1.324 7.694 1.00 1.00 O ATOM 415 CB LYS A 30 4.830 -2.641 7.947 1.00 1.00 C ATOM 416 CG LYS A 30 3.469 -3.084 7.380 1.00 1.00 C ATOM 417 CD LYS A 30 3.105 -4.493 7.935 1.00 1.00 C ATOM 418 CE LYS A 30 3.188 -4.548 9.483 1.00 1.00 C ATOM 419 NZ LYS A 30 2.716 -5.879 9.959 1.00 1.00 N ATOM 0 H LYS A 30 6.446 -2.476 5.721 1.00 1.00 H new ATOM 0 HA LYS A 30 4.669 -0.609 7.209 1.00 1.00 H new ATOM 0 HB2 LYS A 30 5.538 -3.465 7.864 1.00 1.00 H new ATOM 0 HB3 LYS A 30 4.721 -2.420 9.009 1.00 1.00 H new ATOM 0 HG2 LYS A 30 2.698 -2.364 7.654 1.00 1.00 H new ATOM 0 HG3 LYS A 30 3.508 -3.110 6.291 1.00 1.00 H new ATOM 0 HD2 LYS A 30 2.097 -4.759 7.617 1.00 1.00 H new ATOM 0 HD3 LYS A 30 3.780 -5.236 7.509 1.00 1.00 H new ATOM 0 HE2 LYS A 30 4.214 -4.376 9.809 1.00 1.00 H new ATOM 0 HE3 LYS A 30 2.578 -3.757 9.919 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 2.772 -5.916 10.997 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 1.731 -6.025 9.659 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 3.316 -6.625 9.553 1.00 1.00 H new ATOM 433 N CYS A 31 6.353 -0.202 9.033 1.00 1.00 N ATOM 434 CA CYS A 31 7.390 0.335 9.934 1.00 1.00 C ATOM 435 C CYS A 31 7.179 -0.375 11.257 1.00 1.00 C ATOM 436 O CYS A 31 6.312 -1.209 11.432 1.00 1.00 O ATOM 437 CB CYS A 31 7.171 1.809 10.241 1.00 1.00 C ATOM 438 SG CYS A 31 6.652 3.048 9.036 1.00 1.00 S ATOM 0 H CYS A 31 5.404 0.079 9.279 1.00 1.00 H new ATOM 0 HA CYS A 31 8.369 0.200 9.474 1.00 1.00 H new ATOM 0 HB2 CYS A 31 6.433 1.842 11.042 1.00 1.00 H new ATOM 0 HB3 CYS A 31 8.111 2.171 10.658 1.00 1.00 H new ATOM 443 N TYR A 32 8.039 0.007 12.141 1.00 1.00 N ATOM 444 CA TYR A 32 8.081 -0.466 13.510 1.00 1.00 C ATOM 445 C TYR A 32 7.615 0.837 14.080 1.00 1.00 C ATOM 446 O TYR A 32 6.557 0.950 14.665 1.00 1.00 O ATOM 447 CB TYR A 32 9.523 -0.852 13.723 1.00 1.00 C ATOM 448 CG TYR A 32 9.558 -2.340 14.090 1.00 1.00 C ATOM 449 CD1 TYR A 32 9.085 -2.788 15.308 1.00 1.00 C ATOM 450 CD2 TYR A 32 10.049 -3.263 13.184 1.00 1.00 C ATOM 451 CE1 TYR A 32 9.102 -4.133 15.610 1.00 1.00 C ATOM 452 CE2 TYR A 32 10.067 -4.603 13.486 1.00 1.00 C ATOM 453 CZ TYR A 32 9.592 -5.048 14.700 1.00 1.00 C ATOM 454 OH TYR A 32 9.605 -6.396 15.005 1.00 1.00 O ATOM 0 H TYR A 32 8.770 0.687 11.933 1.00 1.00 H new ATOM 0 HA TYR A 32 7.522 -1.320 13.893 1.00 1.00 H new ATOM 0 HB2 TYR A 32 10.106 -0.667 12.821 1.00 1.00 H new ATOM 0 HB3 TYR A 32 9.966 -0.252 14.517 1.00 1.00 H new ATOM 0 HD1 TYR A 32 8.700 -2.081 16.028 1.00 1.00 H new ATOM 0 HD2 TYR A 32 10.422 -2.926 12.228 1.00 1.00 H new ATOM 0 HE1 TYR A 32 8.729 -4.473 16.565 1.00 1.00 H new ATOM 0 HE2 TYR A 32 10.455 -5.311 12.768 1.00 1.00 H new ATOM 0 HH TYR A 32 9.982 -6.898 14.252 1.00 1.00 H new ATOM 464 N GLY A 33 8.474 1.781 13.860 1.00 1.00 N ATOM 465 CA GLY A 33 8.323 3.149 14.243 1.00 1.00 C ATOM 466 C GLY A 33 6.881 3.678 14.148 1.00 1.00 C ATOM 467 O GLY A 33 6.335 4.217 15.090 1.00 1.00 O ATOM 0 H GLY A 33 9.355 1.606 13.377 1.00 1.00 H new ATOM 0 HA2 GLY A 33 8.674 3.268 15.268 1.00 1.00 H new ATOM 0 HA3 GLY A 33 8.965 3.764 13.612 1.00 1.00 H new ATOM 471 N CYS A 34 6.337 3.478 12.966 1.00 1.00 N ATOM 472 CA CYS A 34 4.952 3.903 12.627 1.00 1.00 C ATOM 473 C CYS A 34 4.020 2.682 12.747 1.00 1.00 C ATOM 474 O CYS A 34 3.299 2.312 11.840 1.00 1.00 O ATOM 475 CB CYS A 34 4.904 4.485 11.156 1.00 1.00 C ATOM 476 SG CYS A 34 4.779 3.388 9.714 1.00 1.00 S ATOM 0 H CYS A 34 6.825 3.018 12.197 1.00 1.00 H new ATOM 0 HA CYS A 34 4.627 4.685 13.313 1.00 1.00 H new ATOM 0 HB2 CYS A 34 4.055 5.167 11.111 1.00 1.00 H new ATOM 0 HB3 CYS A 34 5.804 5.086 11.022 1.00 1.00 H new