USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=11 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 10 TYR OH : rot 150:sc= 0.761 USER MOD Set 1.2: A 21 ASN :FLIP amide:sc= 0.849 F(o=0.59,f=1.6) USER MOD Single : A 2 SER OG : rot 118:sc= 1.25 USER MOD Single : A 4 THR OG1 : rot 84:sc=0.000471 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -130:sc= -4.02! (180deg=-7.12!) USER MOD Single : A 16 GLN :FLIP amide:sc= 0 F(o=-0.76,f=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -142:sc= -2.9 (180deg=-4.53!) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 3.720 -1.148 -2.524 1.00 1.00 N ATOM 20 CA SER A 2 4.507 -2.390 -2.815 1.00 1.00 C ATOM 21 C SER A 2 6.013 -2.202 -2.661 1.00 1.00 C ATOM 22 O SER A 2 6.588 -1.319 -3.270 1.00 1.00 O ATOM 23 CB SER A 2 4.172 -2.834 -4.251 1.00 1.00 C ATOM 24 OG SER A 2 5.021 -3.943 -4.505 1.00 1.00 O ATOM 0 HA SER A 2 4.227 -3.150 -2.085 1.00 1.00 H new ATOM 0 HB2 SER A 2 3.122 -3.113 -4.342 1.00 1.00 H new ATOM 0 HB3 SER A 2 4.351 -2.029 -4.964 1.00 1.00 H new ATOM 0 HG SER A 2 4.476 -4.740 -4.672 1.00 1.00 H new ATOM 30 N CYS A 3 6.593 -3.048 -1.844 1.00 1.00 N ATOM 31 CA CYS A 3 8.077 -2.956 -1.620 1.00 1.00 C ATOM 32 C CYS A 3 8.713 -4.298 -2.003 1.00 1.00 C ATOM 33 O CYS A 3 8.023 -5.174 -2.485 1.00 1.00 O ATOM 34 CB CYS A 3 8.313 -2.624 -0.149 1.00 1.00 C ATOM 35 SG CYS A 3 7.555 -3.784 0.984 1.00 1.00 S ATOM 0 H CYS A 3 6.116 -3.788 -1.329 1.00 1.00 H new ATOM 0 HA CYS A 3 8.530 -2.177 -2.233 1.00 1.00 H new ATOM 0 HB2 CYS A 3 9.386 -2.595 0.040 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.926 -1.626 0.055 1.00 1.00 H new ATOM 40 N THR A 4 9.998 -4.437 -1.785 1.00 1.00 N ATOM 41 CA THR A 4 10.685 -5.723 -2.137 1.00 1.00 C ATOM 42 C THR A 4 11.299 -6.375 -0.895 1.00 1.00 C ATOM 43 O THR A 4 11.147 -7.562 -0.681 1.00 1.00 O ATOM 44 CB THR A 4 11.783 -5.413 -3.176 1.00 1.00 C ATOM 45 OG1 THR A 4 11.087 -4.795 -4.250 1.00 1.00 O ATOM 46 CG2 THR A 4 12.380 -6.707 -3.774 1.00 1.00 C ATOM 0 H THR A 4 10.600 -3.720 -1.380 1.00 1.00 H new ATOM 0 HA THR A 4 9.960 -6.424 -2.550 1.00 1.00 H new ATOM 0 HB THR A 4 12.578 -4.824 -2.718 1.00 1.00 H new ATOM 0 HG1 THR A 4 10.975 -3.840 -4.061 1.00 1.00 H new ATOM 0 HG21 THR A 4 13.150 -6.450 -4.502 1.00 1.00 H new ATOM 0 HG22 THR A 4 12.820 -7.307 -2.977 1.00 1.00 H new ATOM 0 HG23 THR A 4 11.592 -7.278 -4.266 1.00 1.00 H new ATOM 54 N GLY A 5 11.972 -5.566 -0.119 1.00 1.00 N ATOM 55 CA GLY A 5 12.628 -6.057 1.116 1.00 1.00 C ATOM 56 C GLY A 5 12.595 -4.991 2.210 1.00 1.00 C ATOM 57 O GLY A 5 12.055 -3.917 2.025 1.00 1.00 O ATOM 0 H GLY A 5 12.093 -4.569 -0.297 1.00 1.00 H new ATOM 0 HA2 GLY A 5 12.126 -6.959 1.466 1.00 1.00 H new ATOM 0 HA3 GLY A 5 13.661 -6.331 0.900 1.00 1.00 H new ATOM 61 N SER A 6 13.182 -5.335 3.333 1.00 1.00 N ATOM 62 CA SER A 6 13.238 -4.389 4.492 1.00 1.00 C ATOM 63 C SER A 6 13.794 -3.064 3.947 1.00 1.00 C ATOM 64 O SER A 6 13.137 -2.052 4.015 1.00 1.00 O ATOM 65 CB SER A 6 14.160 -4.993 5.564 1.00 1.00 C ATOM 66 OG SER A 6 13.499 -6.195 5.936 1.00 1.00 O ATOM 0 H SER A 6 13.628 -6.238 3.496 1.00 1.00 H new ATOM 0 HA SER A 6 12.263 -4.217 4.948 1.00 1.00 H new ATOM 0 HB2 SER A 6 15.157 -5.189 5.170 1.00 1.00 H new ATOM 0 HB3 SER A 6 14.279 -4.322 6.414 1.00 1.00 H new ATOM 0 HG SER A 6 14.022 -6.656 6.625 1.00 1.00 H new ATOM 72 N LYS A 7 14.991 -3.143 3.423 1.00 1.00 N ATOM 73 CA LYS A 7 15.744 -1.989 2.814 1.00 1.00 C ATOM 74 C LYS A 7 14.788 -1.120 1.974 1.00 1.00 C ATOM 75 O LYS A 7 14.793 0.078 2.052 1.00 1.00 O ATOM 76 CB LYS A 7 16.875 -2.463 1.852 1.00 1.00 C ATOM 77 CG LYS A 7 17.943 -3.411 2.480 1.00 1.00 C ATOM 78 CD LYS A 7 17.353 -4.732 3.039 1.00 1.00 C ATOM 79 CE LYS A 7 16.328 -5.369 2.054 1.00 1.00 C ATOM 80 NZ LYS A 7 17.019 -5.884 0.840 1.00 1.00 N ATOM 0 H LYS A 7 15.514 -4.018 3.389 1.00 1.00 H new ATOM 0 HA LYS A 7 16.177 -1.434 3.646 1.00 1.00 H new ATOM 0 HB2 LYS A 7 16.416 -2.973 1.005 1.00 1.00 H new ATOM 0 HB3 LYS A 7 17.384 -1.583 1.457 1.00 1.00 H new ATOM 0 HG2 LYS A 7 18.693 -3.649 1.726 1.00 1.00 H new ATOM 0 HG3 LYS A 7 18.456 -2.884 3.284 1.00 1.00 H new ATOM 0 HD2 LYS A 7 18.161 -5.439 3.231 1.00 1.00 H new ATOM 0 HD3 LYS A 7 16.866 -4.537 3.995 1.00 1.00 H new ATOM 0 HE2 LYS A 7 15.797 -6.182 2.549 1.00 1.00 H new ATOM 0 HE3 LYS A 7 15.582 -4.628 1.768 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 16.320 -6.305 0.195 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 17.506 -5.101 0.359 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 17.714 -6.606 1.116 1.00 1.00 H new ATOM 94 N ASP A 8 13.994 -1.797 1.176 1.00 1.00 N ATOM 95 CA ASP A 8 13.003 -1.096 0.301 1.00 1.00 C ATOM 96 C ASP A 8 12.113 -0.282 1.250 1.00 1.00 C ATOM 97 O ASP A 8 11.931 0.891 1.070 1.00 1.00 O ATOM 98 CB ASP A 8 12.178 -2.154 -0.459 1.00 1.00 C ATOM 99 CG ASP A 8 11.314 -1.514 -1.563 1.00 1.00 C ATOM 100 OD1 ASP A 8 10.536 -0.633 -1.230 1.00 1.00 O ATOM 101 OD2 ASP A 8 11.476 -1.951 -2.691 1.00 1.00 O ATOM 0 H ASP A 8 13.992 -2.814 1.094 1.00 1.00 H new ATOM 0 HA ASP A 8 13.474 -0.447 -0.437 1.00 1.00 H new ATOM 0 HB2 ASP A 8 12.849 -2.890 -0.902 1.00 1.00 H new ATOM 0 HB3 ASP A 8 11.537 -2.688 0.242 1.00 1.00 H new ATOM 106 N CYS A 9 11.595 -0.977 2.232 1.00 1.00 N ATOM 107 CA CYS A 9 10.706 -0.345 3.256 1.00 1.00 C ATOM 108 C CYS A 9 11.478 0.590 4.216 1.00 1.00 C ATOM 109 O CYS A 9 10.859 1.362 4.928 1.00 1.00 O ATOM 110 CB CYS A 9 10.014 -1.483 4.018 1.00 1.00 C ATOM 111 SG CYS A 9 8.713 -1.067 5.203 1.00 1.00 S ATOM 0 H CYS A 9 11.754 -1.975 2.370 1.00 1.00 H new ATOM 0 HA CYS A 9 9.973 0.293 2.762 1.00 1.00 H new ATOM 0 HB2 CYS A 9 9.585 -2.162 3.281 1.00 1.00 H new ATOM 0 HB3 CYS A 9 10.784 -2.039 4.553 1.00 1.00 H new ATOM 116 N TYR A 10 12.796 0.524 4.218 1.00 1.00 N ATOM 117 CA TYR A 10 13.617 1.415 5.111 1.00 1.00 C ATOM 118 C TYR A 10 13.568 2.884 4.650 1.00 1.00 C ATOM 119 O TYR A 10 13.628 3.784 5.464 1.00 1.00 O ATOM 120 CB TYR A 10 15.079 0.970 5.100 1.00 1.00 C ATOM 121 CG TYR A 10 15.406 -0.045 6.199 1.00 1.00 C ATOM 122 CD1 TYR A 10 14.543 -1.072 6.517 1.00 1.00 C ATOM 123 CD2 TYR A 10 16.600 0.035 6.891 1.00 1.00 C ATOM 124 CE1 TYR A 10 14.860 -1.982 7.497 1.00 1.00 C ATOM 125 CE2 TYR A 10 16.919 -0.863 7.875 1.00 1.00 C ATOM 126 CZ TYR A 10 16.049 -1.887 8.185 1.00 1.00 C ATOM 127 OH TYR A 10 16.357 -2.805 9.168 1.00 1.00 O ATOM 0 H TYR A 10 13.340 -0.113 3.636 1.00 1.00 H new ATOM 0 HA TYR A 10 13.195 1.337 6.113 1.00 1.00 H new ATOM 0 HB2 TYR A 10 15.312 0.533 4.129 1.00 1.00 H new ATOM 0 HB3 TYR A 10 15.720 1.844 5.219 1.00 1.00 H new ATOM 0 HD1 TYR A 10 13.605 -1.163 5.989 1.00 1.00 H new ATOM 0 HD2 TYR A 10 17.297 0.824 6.650 1.00 1.00 H new ATOM 0 HE1 TYR A 10 14.170 -2.779 7.730 1.00 1.00 H new ATOM 0 HE2 TYR A 10 17.853 -0.769 8.409 1.00 1.00 H new ATOM 0 HH TYR A 10 17.329 -2.918 9.217 1.00 1.00 H new ATOM 137 N ALA A 11 13.468 3.078 3.360 1.00 1.00 N ATOM 138 CA ALA A 11 13.412 4.465 2.795 1.00 1.00 C ATOM 139 C ALA A 11 12.090 5.194 3.152 1.00 1.00 C ATOM 140 O ALA A 11 12.148 6.335 3.572 1.00 1.00 O ATOM 141 CB ALA A 11 13.576 4.373 1.265 1.00 1.00 C ATOM 0 H ALA A 11 13.422 2.331 2.667 1.00 1.00 H new ATOM 0 HA ALA A 11 14.219 5.052 3.234 1.00 1.00 H new ATOM 0 HB1 ALA A 11 13.538 5.374 0.834 1.00 1.00 H new ATOM 0 HB2 ALA A 11 14.535 3.912 1.029 1.00 1.00 H new ATOM 0 HB3 ALA A 11 12.771 3.768 0.848 1.00 1.00 H new ATOM 147 N PRO A 12 10.943 4.556 2.997 1.00 1.00 N ATOM 148 CA PRO A 12 9.628 5.155 3.339 1.00 1.00 C ATOM 149 C PRO A 12 9.652 5.189 4.861 1.00 1.00 C ATOM 150 O PRO A 12 9.277 6.188 5.427 1.00 1.00 O ATOM 151 CB PRO A 12 8.593 4.210 2.740 1.00 1.00 C ATOM 152 CG PRO A 12 9.292 2.861 2.900 1.00 1.00 C ATOM 153 CD PRO A 12 10.753 3.175 2.497 1.00 1.00 C ATOM 0 HA PRO A 12 9.406 6.154 2.963 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.644 4.247 3.275 1.00 1.00 H new ATOM 0 HB3 PRO A 12 8.380 4.442 1.696 1.00 1.00 H new ATOM 0 HG2 PRO A 12 9.226 2.491 3.923 1.00 1.00 H new ATOM 0 HG3 PRO A 12 8.851 2.099 2.257 1.00 1.00 H new ATOM 0 HD2 PRO A 12 11.457 2.479 2.954 1.00 1.00 H new ATOM 0 HD3 PRO A 12 10.897 3.112 1.418 1.00 1.00 H new ATOM 161 N CYS A 13 10.073 4.101 5.466 1.00 1.00 N ATOM 162 CA CYS A 13 10.152 4.049 6.983 1.00 1.00 C ATOM 163 C CYS A 13 10.739 5.358 7.536 1.00 1.00 C ATOM 164 O CYS A 13 10.155 6.076 8.329 1.00 1.00 O ATOM 165 CB CYS A 13 11.063 2.899 7.399 1.00 1.00 C ATOM 166 SG CYS A 13 12.024 2.991 8.932 1.00 1.00 S ATOM 0 H CYS A 13 10.365 3.248 4.989 1.00 1.00 H new ATOM 0 HA CYS A 13 9.147 3.906 7.379 1.00 1.00 H new ATOM 0 HB2 CYS A 13 10.443 2.005 7.462 1.00 1.00 H new ATOM 0 HB3 CYS A 13 11.771 2.740 6.585 1.00 1.00 H new ATOM 171 N ARG A 14 11.926 5.563 7.038 1.00 1.00 N ATOM 172 CA ARG A 14 12.768 6.745 7.368 1.00 1.00 C ATOM 173 C ARG A 14 12.033 8.059 7.088 1.00 1.00 C ATOM 174 O ARG A 14 11.802 8.857 7.976 1.00 1.00 O ATOM 175 CB ARG A 14 14.044 6.649 6.543 1.00 1.00 C ATOM 176 CG ARG A 14 14.951 7.807 6.740 1.00 1.00 C ATOM 177 CD ARG A 14 16.208 7.661 5.867 1.00 1.00 C ATOM 178 NE ARG A 14 17.043 8.884 6.063 1.00 1.00 N ATOM 179 CZ ARG A 14 17.289 9.672 5.050 1.00 1.00 C ATOM 180 NH1 ARG A 14 16.342 10.457 4.617 1.00 1.00 N ATOM 181 NH2 ARG A 14 18.474 9.646 4.508 1.00 1.00 N ATOM 0 H ARG A 14 12.368 4.922 6.379 1.00 1.00 H new ATOM 0 HA ARG A 14 13.002 6.744 8.433 1.00 1.00 H new ATOM 0 HB2 ARG A 14 14.572 5.732 6.806 1.00 1.00 H new ATOM 0 HB3 ARG A 14 13.783 6.575 5.487 1.00 1.00 H new ATOM 0 HG2 ARG A 14 14.431 8.731 6.487 1.00 1.00 H new ATOM 0 HG3 ARG A 14 15.236 7.879 7.790 1.00 1.00 H new ATOM 0 HD2 ARG A 14 16.766 6.768 6.147 1.00 1.00 H new ATOM 0 HD3 ARG A 14 15.934 7.549 4.818 1.00 1.00 H new ATOM 0 HE ARG A 14 17.420 9.103 6.985 1.00 1.00 H new ATOM 0 HH11 ARG A 14 15.427 10.449 5.068 1.00 1.00 H new ATOM 0 HH12 ARG A 14 16.516 11.079 3.827 1.00 1.00 H new ATOM 0 HH21 ARG A 14 19.189 9.018 4.875 1.00 1.00 H new ATOM 0 HH22 ARG A 14 18.686 10.253 3.716 1.00 1.00 H new ATOM 195 N LYS A 15 11.696 8.212 5.834 1.00 1.00 N ATOM 196 CA LYS A 15 10.972 9.428 5.344 1.00 1.00 C ATOM 197 C LYS A 15 9.690 9.730 6.142 1.00 1.00 C ATOM 198 O LYS A 15 9.362 10.870 6.400 1.00 1.00 O ATOM 199 CB LYS A 15 10.629 9.213 3.852 1.00 1.00 C ATOM 200 CG LYS A 15 10.243 10.547 3.157 1.00 1.00 C ATOM 201 CD LYS A 15 11.459 11.272 2.494 1.00 1.00 C ATOM 202 CE LYS A 15 12.595 11.650 3.480 1.00 1.00 C ATOM 203 NZ LYS A 15 13.416 10.456 3.846 1.00 1.00 N ATOM 0 H LYS A 15 11.898 7.526 5.107 1.00 1.00 H new ATOM 0 HA LYS A 15 11.624 10.290 5.481 1.00 1.00 H new ATOM 0 HB2 LYS A 15 11.484 8.770 3.341 1.00 1.00 H new ATOM 0 HB3 LYS A 15 9.805 8.505 3.766 1.00 1.00 H new ATOM 0 HG2 LYS A 15 9.489 10.347 2.396 1.00 1.00 H new ATOM 0 HG3 LYS A 15 9.788 11.212 3.890 1.00 1.00 H new ATOM 0 HD2 LYS A 15 11.869 10.629 1.715 1.00 1.00 H new ATOM 0 HD3 LYS A 15 11.103 12.178 2.004 1.00 1.00 H new ATOM 0 HE2 LYS A 15 13.234 12.409 3.028 1.00 1.00 H new ATOM 0 HE3 LYS A 15 12.166 12.089 4.381 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 13.510 10.403 4.880 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 12.951 9.594 3.496 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 14.360 10.539 3.417 1.00 1.00 H new ATOM 217 N GLN A 16 9.016 8.670 6.500 1.00 1.00 N ATOM 218 CA GLN A 16 7.742 8.746 7.266 1.00 1.00 C ATOM 219 C GLN A 16 7.940 9.188 8.712 1.00 1.00 C ATOM 220 O GLN A 16 7.531 10.256 9.120 1.00 1.00 O ATOM 221 CB GLN A 16 7.064 7.350 7.266 1.00 1.00 C ATOM 222 CG GLN A 16 5.668 7.409 7.916 1.00 1.00 C ATOM 223 CD GLN A 16 5.079 5.992 7.949 1.00 1.00 C ATOM 224 OE1 GLN A 16 4.853 5.431 9.104 1.00 1.00 O flip ATOM 225 NE2 GLN A 16 4.823 5.384 6.928 1.00 1.00 N flip ATOM 0 H GLN A 16 9.311 7.718 6.283 1.00 1.00 H new ATOM 0 HA GLN A 16 7.120 9.494 6.775 1.00 1.00 H new ATOM 0 HB2 GLN A 16 6.976 6.985 6.243 1.00 1.00 H new ATOM 0 HB3 GLN A 16 7.690 6.639 7.805 1.00 1.00 H new ATOM 0 HG2 GLN A 16 5.739 7.812 8.926 1.00 1.00 H new ATOM 0 HG3 GLN A 16 5.016 8.076 7.351 1.00 1.00 H new ATOM 0 HE21 GLN A 16 4.997 5.816 6.020 1.00 1.00 H new ATOM 0 HE22 GLN A 16 4.434 4.442 6.979 1.00 1.00 H new ATOM 234 N THR A 17 8.583 8.299 9.419 1.00 1.00 N ATOM 235 CA THR A 17 8.888 8.475 10.849 1.00 1.00 C ATOM 236 C THR A 17 10.351 8.224 11.229 1.00 1.00 C ATOM 237 O THR A 17 10.964 9.056 11.872 1.00 1.00 O ATOM 238 CB THR A 17 7.899 7.526 11.580 1.00 1.00 C ATOM 239 OG1 THR A 17 8.334 7.422 12.928 1.00 1.00 O ATOM 240 CG2 THR A 17 7.923 6.088 10.992 1.00 1.00 C ATOM 0 H THR A 17 8.921 7.417 9.033 1.00 1.00 H new ATOM 0 HA THR A 17 8.759 9.517 11.143 1.00 1.00 H new ATOM 0 HB THR A 17 6.893 7.933 11.475 1.00 1.00 H new ATOM 0 HG1 THR A 17 7.730 6.829 13.422 1.00 1.00 H new ATOM 0 HG21 THR A 17 7.216 5.461 11.535 1.00 1.00 H new ATOM 0 HG22 THR A 17 7.644 6.121 9.939 1.00 1.00 H new ATOM 0 HG23 THR A 17 8.926 5.672 11.089 1.00 1.00 H new ATOM 248 N GLY A 18 10.859 7.090 10.824 1.00 1.00 N ATOM 249 CA GLY A 18 12.272 6.730 11.139 1.00 1.00 C ATOM 250 C GLY A 18 12.209 5.555 12.106 1.00 1.00 C ATOM 251 O GLY A 18 12.536 5.679 13.270 1.00 1.00 O ATOM 0 H GLY A 18 10.350 6.391 10.283 1.00 1.00 H new ATOM 0 HA2 GLY A 18 12.815 6.460 10.234 1.00 1.00 H new ATOM 0 HA3 GLY A 18 12.798 7.574 11.586 1.00 1.00 H new ATOM 255 N CYS A 19 11.779 4.442 11.572 1.00 1.00 N ATOM 256 CA CYS A 19 11.654 3.195 12.384 1.00 1.00 C ATOM 257 C CYS A 19 13.064 2.591 12.579 1.00 1.00 C ATOM 258 O CYS A 19 13.919 2.802 11.739 1.00 1.00 O ATOM 259 CB CYS A 19 10.746 2.221 11.614 1.00 1.00 C ATOM 260 SG CYS A 19 11.448 1.465 10.124 1.00 1.00 S ATOM 0 H CYS A 19 11.505 4.343 10.594 1.00 1.00 H new ATOM 0 HA CYS A 19 11.221 3.396 13.364 1.00 1.00 H new ATOM 0 HB2 CYS A 19 10.449 1.422 12.294 1.00 1.00 H new ATOM 0 HB3 CYS A 19 9.838 2.753 11.331 1.00 1.00 H new ATOM 265 N PRO A 20 13.290 1.866 13.659 1.00 1.00 N ATOM 266 CA PRO A 20 14.567 1.124 13.875 1.00 1.00 C ATOM 267 C PRO A 20 14.815 0.193 12.679 1.00 1.00 C ATOM 268 O PRO A 20 15.782 0.338 11.955 1.00 1.00 O ATOM 269 CB PRO A 20 14.351 0.398 15.219 1.00 1.00 C ATOM 270 CG PRO A 20 12.803 0.302 15.336 1.00 1.00 C ATOM 271 CD PRO A 20 12.340 1.660 14.788 1.00 1.00 C ATOM 0 HA PRO A 20 15.461 1.745 13.931 1.00 1.00 H new ATOM 0 HB2 PRO A 20 14.815 -0.588 15.222 1.00 1.00 H new ATOM 0 HB3 PRO A 20 14.782 0.956 16.050 1.00 1.00 H new ATOM 0 HG2 PRO A 20 12.403 -0.528 14.753 1.00 1.00 H new ATOM 0 HG3 PRO A 20 12.483 0.151 16.367 1.00 1.00 H new ATOM 0 HD2 PRO A 20 11.303 1.635 14.452 1.00 1.00 H new ATOM 0 HD3 PRO A 20 12.414 2.450 15.535 1.00 1.00 H new ATOM 279 N ASN A 21 13.907 -0.718 12.534 1.00 1.00 N ATOM 280 CA ASN A 21 13.943 -1.717 11.445 1.00 1.00 C ATOM 281 C ASN A 21 12.538 -1.741 10.841 1.00 1.00 C ATOM 282 O ASN A 21 11.588 -1.330 11.478 1.00 1.00 O ATOM 283 CB ASN A 21 14.313 -3.091 12.026 1.00 1.00 C ATOM 284 CG ASN A 21 15.698 -3.000 12.676 1.00 1.00 C ATOM 285 OD1 ASN A 21 15.811 -3.207 13.959 1.00 1.00 O flip ATOM 286 ND2 ASN A 21 16.691 -2.736 12.024 1.00 1.00 N flip ATOM 0 H ASN A 21 13.104 -0.814 13.156 1.00 1.00 H new ATOM 0 HA ASN A 21 14.684 -1.470 10.685 1.00 1.00 H new ATOM 0 HB2 ASN A 21 13.571 -3.401 12.762 1.00 1.00 H new ATOM 0 HB3 ASN A 21 14.315 -3.845 11.239 1.00 1.00 H new ATOM 0 HD21 ASN A 21 16.613 -2.572 11.020 1.00 1.00 H new ATOM 0 HD22 ASN A 21 17.601 -2.678 12.481 1.00 1.00 H new ATOM 293 N ALA A 22 12.444 -2.222 9.630 1.00 1.00 N ATOM 294 CA ALA A 22 11.123 -2.298 8.934 1.00 1.00 C ATOM 295 C ALA A 22 10.915 -3.686 8.326 1.00 1.00 C ATOM 296 O ALA A 22 11.853 -4.446 8.167 1.00 1.00 O ATOM 297 CB ALA A 22 11.091 -1.235 7.830 1.00 1.00 C ATOM 0 H ALA A 22 13.234 -2.570 9.086 1.00 1.00 H new ATOM 0 HA ALA A 22 10.323 -2.118 9.652 1.00 1.00 H new ATOM 0 HB1 ALA A 22 10.133 -1.277 7.312 1.00 1.00 H new ATOM 0 HB2 ALA A 22 11.221 -0.247 8.272 1.00 1.00 H new ATOM 0 HB3 ALA A 22 11.896 -1.424 7.120 1.00 1.00 H new ATOM 303 N LYS A 23 9.677 -3.958 8.004 1.00 1.00 N ATOM 304 CA LYS A 23 9.304 -5.269 7.390 1.00 1.00 C ATOM 305 C LYS A 23 8.702 -4.924 6.024 1.00 1.00 C ATOM 306 O LYS A 23 8.221 -3.823 5.842 1.00 1.00 O ATOM 307 CB LYS A 23 8.278 -5.962 8.314 1.00 1.00 C ATOM 308 CG LYS A 23 7.919 -7.383 7.807 1.00 1.00 C ATOM 309 CD LYS A 23 9.148 -8.340 7.722 1.00 1.00 C ATOM 310 CE LYS A 23 9.807 -8.576 9.105 1.00 1.00 C ATOM 311 NZ LYS A 23 10.583 -7.385 9.561 1.00 1.00 N ATOM 0 H LYS A 23 8.896 -3.317 8.143 1.00 1.00 H new ATOM 0 HA LYS A 23 10.146 -5.950 7.268 1.00 1.00 H new ATOM 0 HB2 LYS A 23 8.683 -6.027 9.324 1.00 1.00 H new ATOM 0 HB3 LYS A 23 7.373 -5.357 8.372 1.00 1.00 H new ATOM 0 HG2 LYS A 23 7.173 -7.820 8.471 1.00 1.00 H new ATOM 0 HG3 LYS A 23 7.461 -7.304 6.821 1.00 1.00 H new ATOM 0 HD2 LYS A 23 8.833 -9.296 7.304 1.00 1.00 H new ATOM 0 HD3 LYS A 23 9.885 -7.921 7.037 1.00 1.00 H new ATOM 0 HE2 LYS A 23 9.036 -8.810 9.839 1.00 1.00 H new ATOM 0 HE3 LYS A 23 10.468 -9.441 9.050 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 11.449 -7.699 10.043 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 10.836 -6.800 8.739 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 10.004 -6.825 10.219 1.00 1.00 H new ATOM 325 N CYS A 24 8.740 -5.855 5.103 1.00 1.00 N ATOM 326 CA CYS A 24 8.172 -5.579 3.745 1.00 1.00 C ATOM 327 C CYS A 24 7.290 -6.659 3.101 1.00 1.00 C ATOM 328 O CYS A 24 7.457 -7.837 3.347 1.00 1.00 O ATOM 329 CB CYS A 24 9.334 -5.287 2.799 1.00 1.00 C ATOM 330 SG CYS A 24 8.885 -5.299 1.050 1.00 1.00 S ATOM 0 H CYS A 24 9.136 -6.787 5.230 1.00 1.00 H new ATOM 0 HA CYS A 24 7.492 -4.742 3.904 1.00 1.00 H new ATOM 0 HB2 CYS A 24 9.755 -4.313 3.048 1.00 1.00 H new ATOM 0 HB3 CYS A 24 10.118 -6.025 2.966 1.00 1.00 H new ATOM 335 N ILE A 25 6.379 -6.171 2.289 1.00 1.00 N ATOM 336 CA ILE A 25 5.409 -7.003 1.530 1.00 1.00 C ATOM 337 C ILE A 25 5.460 -6.530 0.048 1.00 1.00 C ATOM 338 O ILE A 25 5.638 -5.356 -0.228 1.00 1.00 O ATOM 339 CB ILE A 25 3.971 -6.801 2.101 1.00 1.00 C ATOM 340 CG1 ILE A 25 3.932 -6.972 3.652 1.00 1.00 C ATOM 341 CG2 ILE A 25 3.001 -7.795 1.426 1.00 1.00 C ATOM 342 CD1 ILE A 25 4.319 -8.396 4.101 1.00 1.00 C ATOM 0 H ILE A 25 6.271 -5.171 2.119 1.00 1.00 H new ATOM 0 HA ILE A 25 5.661 -8.061 1.610 1.00 1.00 H new ATOM 0 HB ILE A 25 3.660 -5.780 1.880 1.00 1.00 H new ATOM 0 HG12 ILE A 25 4.611 -6.253 4.110 1.00 1.00 H new ATOM 0 HG13 ILE A 25 2.931 -6.740 4.014 1.00 1.00 H new ATOM 0 HG21 ILE A 25 1.997 -7.652 1.826 1.00 1.00 H new ATOM 0 HG22 ILE A 25 2.991 -7.620 0.350 1.00 1.00 H new ATOM 0 HG23 ILE A 25 3.329 -8.815 1.625 1.00 1.00 H new ATOM 0 HD11 ILE A 25 4.275 -8.459 5.188 1.00 1.00 H new ATOM 0 HD12 ILE A 25 3.624 -9.116 3.667 1.00 1.00 H new ATOM 0 HD13 ILE A 25 5.331 -8.621 3.765 1.00 1.00 H new ATOM 354 N ASN A 26 5.274 -7.462 -0.843 1.00 1.00 N ATOM 355 CA ASN A 26 5.307 -7.117 -2.304 1.00 1.00 C ATOM 356 C ASN A 26 4.048 -6.350 -2.745 1.00 1.00 C ATOM 357 O ASN A 26 3.791 -6.171 -3.920 1.00 1.00 O ATOM 358 CB ASN A 26 5.446 -8.425 -3.100 1.00 1.00 C ATOM 359 CG ASN A 26 6.763 -9.108 -2.709 1.00 1.00 C ATOM 360 OD1 ASN A 26 7.839 -8.571 -2.894 1.00 1.00 O ATOM 361 ND2 ASN A 26 6.724 -10.291 -2.161 1.00 1.00 N ATOM 0 H ASN A 26 5.101 -8.445 -0.632 1.00 1.00 H new ATOM 0 HA ASN A 26 6.155 -6.459 -2.495 1.00 1.00 H new ATOM 0 HB2 ASN A 26 4.603 -9.084 -2.892 1.00 1.00 H new ATOM 0 HB3 ASN A 26 5.432 -8.218 -4.170 1.00 1.00 H new ATOM 0 HD21 ASN A 26 7.590 -10.757 -1.892 1.00 1.00 H new ATOM 0 HD22 ASN A 26 5.827 -10.750 -2.002 1.00 1.00 H new ATOM 368 N LYS A 27 3.307 -5.932 -1.755 1.00 1.00 N ATOM 369 CA LYS A 27 2.058 -5.170 -1.908 1.00 1.00 C ATOM 370 C LYS A 27 2.172 -3.850 -1.127 1.00 1.00 C ATOM 371 O LYS A 27 1.659 -2.834 -1.556 1.00 1.00 O ATOM 372 CB LYS A 27 0.896 -5.964 -1.335 1.00 1.00 C ATOM 373 CG LYS A 27 0.877 -7.497 -1.678 1.00 1.00 C ATOM 374 CD LYS A 27 1.104 -7.874 -3.164 1.00 1.00 C ATOM 375 CE LYS A 27 0.422 -6.885 -4.097 1.00 1.00 C ATOM 376 NZ LYS A 27 0.243 -7.481 -5.452 1.00 1.00 N ATOM 0 H LYS A 27 3.548 -6.109 -0.780 1.00 1.00 H new ATOM 0 HA LYS A 27 1.888 -4.975 -2.967 1.00 1.00 H new ATOM 0 HB2 LYS A 27 0.906 -5.854 -0.251 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -0.033 -5.520 -1.692 1.00 1.00 H new ATOM 0 HG2 LYS A 27 1.643 -7.990 -1.080 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -0.084 -7.905 -1.365 1.00 1.00 H new ATOM 0 HD2 LYS A 27 2.173 -7.899 -3.376 1.00 1.00 H new ATOM 0 HD3 LYS A 27 0.719 -8.877 -3.350 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -0.547 -6.600 -3.688 1.00 1.00 H new ATOM 0 HE3 LYS A 27 1.018 -5.975 -4.170 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -0.224 -6.792 -6.075 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 1.172 -7.731 -5.847 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -0.344 -8.336 -5.380 1.00 1.00 H new ATOM 390 N SER A 28 2.841 -3.919 0.000 1.00 1.00 N ATOM 391 CA SER A 28 3.023 -2.717 0.854 1.00 1.00 C ATOM 392 C SER A 28 4.233 -2.859 1.772 1.00 1.00 C ATOM 393 O SER A 28 4.869 -3.890 1.822 1.00 1.00 O ATOM 394 CB SER A 28 1.743 -2.522 1.691 1.00 1.00 C ATOM 395 OG SER A 28 1.610 -3.730 2.428 1.00 1.00 O ATOM 0 H SER A 28 3.271 -4.770 0.363 1.00 1.00 H new ATOM 0 HA SER A 28 3.201 -1.850 0.217 1.00 1.00 H new ATOM 0 HB2 SER A 28 1.830 -1.661 2.353 1.00 1.00 H new ATOM 0 HB3 SER A 28 0.875 -2.348 1.054 1.00 1.00 H new ATOM 0 HG SER A 28 0.810 -3.682 2.993 1.00 1.00 H new ATOM 401 N CYS A 29 4.506 -1.797 2.476 1.00 1.00 N ATOM 402 CA CYS A 29 5.640 -1.747 3.429 1.00 1.00 C ATOM 403 C CYS A 29 5.126 -1.632 4.859 1.00 1.00 C ATOM 404 O CYS A 29 4.038 -1.144 5.100 1.00 1.00 O ATOM 405 CB CYS A 29 6.529 -0.558 3.061 1.00 1.00 C ATOM 406 SG CYS A 29 7.527 0.287 4.306 1.00 1.00 S ATOM 0 H CYS A 29 3.967 -0.932 2.425 1.00 1.00 H new ATOM 0 HA CYS A 29 6.224 -2.665 3.368 1.00 1.00 H new ATOM 0 HB2 CYS A 29 7.213 -0.901 2.284 1.00 1.00 H new ATOM 0 HB3 CYS A 29 5.883 0.194 2.608 1.00 1.00 H new ATOM 411 N LYS A 30 5.953 -2.099 5.755 1.00 1.00 N ATOM 412 CA LYS A 30 5.638 -2.084 7.216 1.00 1.00 C ATOM 413 C LYS A 30 6.695 -1.341 8.031 1.00 1.00 C ATOM 414 O LYS A 30 7.874 -1.624 7.947 1.00 1.00 O ATOM 415 CB LYS A 30 5.518 -3.555 7.695 1.00 1.00 C ATOM 416 CG LYS A 30 4.039 -4.023 7.658 1.00 1.00 C ATOM 417 CD LYS A 30 3.363 -3.851 9.051 1.00 1.00 C ATOM 418 CE LYS A 30 3.482 -2.409 9.592 1.00 1.00 C ATOM 419 NZ LYS A 30 2.759 -2.293 10.888 1.00 1.00 N ATOM 0 H LYS A 30 6.862 -2.503 5.529 1.00 1.00 H new ATOM 0 HA LYS A 30 4.701 -1.549 7.370 1.00 1.00 H new ATOM 0 HB2 LYS A 30 6.125 -4.200 7.060 1.00 1.00 H new ATOM 0 HB3 LYS A 30 5.909 -3.646 8.709 1.00 1.00 H new ATOM 0 HG2 LYS A 30 3.491 -3.449 6.911 1.00 1.00 H new ATOM 0 HG3 LYS A 30 3.992 -5.069 7.354 1.00 1.00 H new ATOM 0 HD2 LYS A 30 2.310 -4.122 8.976 1.00 1.00 H new ATOM 0 HD3 LYS A 30 3.820 -4.541 9.761 1.00 1.00 H new ATOM 0 HE2 LYS A 30 4.532 -2.147 9.726 1.00 1.00 H new ATOM 0 HE3 LYS A 30 3.068 -1.705 8.870 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 2.843 -1.320 11.247 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 1.755 -2.525 10.747 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 3.173 -2.953 11.577 1.00 1.00 H new ATOM 433 N CYS A 31 6.193 -0.412 8.803 1.00 1.00 N ATOM 434 CA CYS A 31 7.040 0.426 9.691 1.00 1.00 C ATOM 435 C CYS A 31 6.869 -0.017 11.137 1.00 1.00 C ATOM 436 O CYS A 31 5.905 -0.677 11.470 1.00 1.00 O ATOM 437 CB CYS A 31 6.594 1.896 9.575 1.00 1.00 C ATOM 438 SG CYS A 31 6.939 2.925 11.023 1.00 1.00 S ATOM 0 H CYS A 31 5.197 -0.196 8.853 1.00 1.00 H new ATOM 0 HA CYS A 31 8.083 0.320 9.393 1.00 1.00 H new ATOM 0 HB2 CYS A 31 7.085 2.340 8.709 1.00 1.00 H new ATOM 0 HB3 CYS A 31 5.522 1.919 9.381 1.00 1.00 H new ATOM 443 N TYR A 32 7.822 0.343 11.955 1.00 1.00 N ATOM 444 CA TYR A 32 7.814 0.000 13.376 1.00 1.00 C ATOM 445 C TYR A 32 7.612 1.307 14.089 1.00 1.00 C ATOM 446 O TYR A 32 6.515 1.583 14.532 1.00 1.00 O ATOM 447 CB TYR A 32 9.154 -0.670 13.583 1.00 1.00 C ATOM 448 CG TYR A 32 8.940 -2.089 14.119 1.00 1.00 C ATOM 449 CD1 TYR A 32 8.398 -2.319 15.368 1.00 1.00 C ATOM 450 CD2 TYR A 32 9.285 -3.171 13.328 1.00 1.00 C ATOM 451 CE1 TYR A 32 8.200 -3.608 15.814 1.00 1.00 C ATOM 452 CE2 TYR A 32 9.090 -4.458 13.775 1.00 1.00 C ATOM 453 CZ TYR A 32 8.547 -4.685 15.020 1.00 1.00 C ATOM 454 OH TYR A 32 8.351 -5.976 15.467 1.00 1.00 O ATOM 0 H TYR A 32 8.636 0.886 11.665 1.00 1.00 H new ATOM 0 HA TYR A 32 7.041 -0.675 13.744 1.00 1.00 H new ATOM 0 HB2 TYR A 32 9.704 -0.704 12.643 1.00 1.00 H new ATOM 0 HB3 TYR A 32 9.757 -0.092 14.284 1.00 1.00 H new ATOM 0 HD1 TYR A 32 8.128 -1.485 15.998 1.00 1.00 H new ATOM 0 HD2 TYR A 32 9.712 -3.004 12.350 1.00 1.00 H new ATOM 0 HE1 TYR A 32 7.771 -3.778 16.790 1.00 1.00 H new ATOM 0 HE2 TYR A 32 9.364 -5.293 13.147 1.00 1.00 H new ATOM 0 HH TYR A 32 8.650 -6.609 14.781 1.00 1.00 H new ATOM 464 N GLY A 33 8.676 2.051 14.171 1.00 1.00 N ATOM 465 CA GLY A 33 8.713 3.366 14.803 1.00 1.00 C ATOM 466 C GLY A 33 7.345 4.014 15.045 1.00 1.00 C ATOM 467 O GLY A 33 6.877 4.118 16.161 1.00 1.00 O ATOM 0 H GLY A 33 9.578 1.763 13.792 1.00 1.00 H new ATOM 0 HA2 GLY A 33 9.229 3.277 15.759 1.00 1.00 H new ATOM 0 HA3 GLY A 33 9.308 4.034 14.180 1.00 1.00 H new ATOM 471 N CYS A 34 6.796 4.418 13.923 1.00 1.00 N ATOM 472 CA CYS A 34 5.458 5.084 13.798 1.00 1.00 C ATOM 473 C CYS A 34 4.522 4.899 15.004 1.00 1.00 C ATOM 474 O CYS A 34 4.105 5.843 15.645 1.00 1.00 O ATOM 475 CB CYS A 34 4.829 4.527 12.501 1.00 1.00 C ATOM 476 SG CYS A 34 5.253 2.805 12.135 1.00 1.00 S ATOM 0 H CYS A 34 7.261 4.302 13.023 1.00 1.00 H new ATOM 0 HA CYS A 34 5.602 6.164 13.765 1.00 1.00 H new ATOM 0 HB2 CYS A 34 3.745 4.613 12.573 1.00 1.00 H new ATOM 0 HB3 CYS A 34 5.143 5.150 11.664 1.00 1.00 H new