USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 1:sc= 0.954 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.138 K(o=-0.14,f=-2) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -170:sc= -0.507 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 28 N CYS A 3 3.913 -4.652 -3.902 1.00 61.14 N ATOM 29 CA CYS A 3 5.296 -5.095 -4.037 1.00 54.52 C ATOM 30 C CYS A 3 5.489 -5.890 -5.325 1.00 4.43 C ATOM 31 O CYS A 3 4.535 -6.435 -5.881 1.00 45.13 O ATOM 32 CB CYS A 3 5.700 -5.947 -2.833 1.00 25.33 C ATOM 33 SG CYS A 3 4.867 -7.566 -2.754 1.00 61.41 S ATOM 0 HA CYS A 3 5.932 -4.211 -4.078 1.00 54.52 H new ATOM 0 HB2 CYS A 3 6.778 -6.106 -2.859 1.00 25.33 H new ATOM 0 HB3 CYS A 3 5.482 -5.393 -1.920 1.00 25.33 H new ATOM 38 N LYS A 4 6.730 -5.953 -5.795 1.00 51.35 N ATOM 39 CA LYS A 4 7.051 -6.682 -7.016 1.00 63.21 C ATOM 40 C LYS A 4 6.552 -8.122 -6.937 1.00 14.51 C ATOM 41 O LYS A 4 6.073 -8.566 -5.894 1.00 75.33 O ATOM 42 CB LYS A 4 8.561 -6.668 -7.261 1.00 74.44 C ATOM 43 CG LYS A 4 8.990 -5.703 -8.354 1.00 52.44 C ATOM 44 CD LYS A 4 8.588 -4.275 -8.026 1.00 1.14 C ATOM 45 CE LYS A 4 9.236 -3.281 -8.978 1.00 12.25 C ATOM 46 NZ LYS A 4 8.778 -1.888 -8.721 1.00 43.31 N1+ ATOM 0 H LYS A 4 7.531 -5.507 -5.348 1.00 51.35 H new ATOM 0 HA LYS A 4 6.549 -6.187 -7.847 1.00 63.21 H new ATOM 0 HB2 LYS A 4 9.069 -6.403 -6.334 1.00 74.44 H new ATOM 0 HB3 LYS A 4 8.887 -7.674 -7.527 1.00 74.44 H new ATOM 0 HG2 LYS A 4 10.071 -5.757 -8.485 1.00 52.44 H new ATOM 0 HG3 LYS A 4 8.539 -6.001 -9.301 1.00 52.44 H new ATOM 0 HD2 LYS A 4 7.504 -4.179 -8.081 1.00 1.14 H new ATOM 0 HD3 LYS A 4 8.877 -4.041 -7.001 1.00 1.14 H new ATOM 0 HE2 LYS A 4 10.320 -3.332 -8.874 1.00 12.25 H new ATOM 0 HE3 LYS A 4 9.001 -3.557 -10.006 1.00 12.25 H new ATOM 0 HZ1 LYS A 4 9.242 -1.241 -9.390 1.00 43.31 H new ATOM 0 HZ2 LYS A 4 7.747 -1.833 -8.845 1.00 43.31 H new ATOM 0 HZ3 LYS A 4 9.025 -1.615 -7.748 1.00 43.31 H new ATOM 60 N GLY A 5 6.669 -8.846 -8.045 1.00 61.21 N ATOM 61 CA GLY A 5 6.227 -10.228 -8.079 1.00 24.52 C ATOM 62 C GLY A 5 7.360 -11.192 -8.371 1.00 12.03 C ATOM 63 O GLY A 5 8.410 -11.140 -7.730 1.00 44.11 O ATOM 0 H GLY A 5 7.062 -8.500 -8.920 1.00 61.21 H new ATOM 0 HA2 GLY A 5 5.773 -10.485 -7.122 1.00 24.52 H new ATOM 0 HA3 GLY A 5 5.454 -10.340 -8.839 1.00 24.52 H new ATOM 67 N PHE A 6 7.147 -12.076 -9.340 1.00 74.41 N ATOM 68 CA PHE A 6 8.158 -13.058 -9.714 1.00 14.12 C ATOM 69 C PHE A 6 8.688 -12.786 -11.119 1.00 20.32 C ATOM 70 O PHE A 6 9.856 -13.042 -11.413 1.00 30.10 O ATOM 71 CB PHE A 6 7.577 -14.472 -9.641 1.00 62.42 C ATOM 72 CG PHE A 6 8.485 -15.523 -10.212 1.00 64.14 C ATOM 73 CD1 PHE A 6 9.788 -15.653 -9.759 1.00 22.52 C ATOM 74 CD2 PHE A 6 8.036 -16.382 -11.203 1.00 43.12 C ATOM 75 CE1 PHE A 6 10.626 -16.620 -10.282 1.00 21.53 C ATOM 76 CE2 PHE A 6 8.870 -17.350 -11.730 1.00 4.40 C ATOM 77 CZ PHE A 6 10.167 -17.469 -11.269 1.00 31.41 C ATOM 0 H PHE A 6 6.284 -12.133 -9.880 1.00 74.41 H new ATOM 0 HA PHE A 6 8.986 -12.976 -9.010 1.00 14.12 H new ATOM 0 HB2 PHE A 6 7.363 -14.715 -8.600 1.00 62.42 H new ATOM 0 HB3 PHE A 6 6.627 -14.494 -10.176 1.00 62.42 H new ATOM 0 HD1 PHE A 6 10.153 -14.991 -8.988 1.00 22.52 H new ATOM 0 HD2 PHE A 6 7.023 -16.294 -11.567 1.00 43.12 H new ATOM 0 HE1 PHE A 6 11.639 -16.711 -9.919 1.00 21.53 H new ATOM 0 HE2 PHE A 6 8.508 -18.013 -12.502 1.00 4.40 H new ATOM 0 HZ PHE A 6 10.820 -18.225 -11.680 1.00 31.41 H new ATOM 87 N TRP A 7 7.822 -12.266 -11.981 1.00 11.32 N ATOM 88 CA TRP A 7 8.202 -11.959 -13.355 1.00 4.43 C ATOM 89 C TRP A 7 8.444 -10.464 -13.532 1.00 5.24 C ATOM 90 O TRP A 7 8.945 -10.024 -14.567 1.00 41.31 O ATOM 91 CB TRP A 7 7.117 -12.431 -14.324 1.00 72.42 C ATOM 92 CG TRP A 7 5.744 -11.956 -13.954 1.00 54.44 C ATOM 93 CD1 TRP A 7 5.148 -10.790 -14.341 1.00 11.44 C ATOM 94 CD2 TRP A 7 4.798 -12.636 -13.122 1.00 32.22 C ATOM 95 NE1 TRP A 7 3.888 -10.704 -13.800 1.00 40.53 N ATOM 96 CE2 TRP A 7 3.649 -11.824 -13.049 1.00 53.24 C ATOM 97 CE3 TRP A 7 4.808 -13.852 -12.433 1.00 11.41 C ATOM 98 CZ2 TRP A 7 2.524 -12.191 -12.314 1.00 5.53 C ATOM 99 CZ3 TRP A 7 3.691 -14.214 -11.704 1.00 41.22 C ATOM 100 CH2 TRP A 7 2.562 -13.387 -11.649 1.00 75.31 C ATOM 0 H TRP A 7 6.852 -12.048 -11.753 1.00 11.32 H new ATOM 0 HA TRP A 7 9.130 -12.487 -13.575 1.00 4.43 H new ATOM 0 HB2 TRP A 7 7.358 -12.079 -15.327 1.00 72.42 H new ATOM 0 HB3 TRP A 7 7.120 -13.520 -14.359 1.00 72.42 H new ATOM 0 HD1 TRP A 7 5.601 -10.045 -14.979 1.00 11.44 H new ATOM 0 HE1 TRP A 7 3.236 -9.931 -13.936 1.00 40.53 H new ATOM 0 HE3 TRP A 7 5.673 -14.497 -12.470 1.00 11.41 H new ATOM 0 HZ2 TRP A 7 1.653 -11.554 -12.270 1.00 5.53 H new ATOM 0 HZ3 TRP A 7 3.689 -15.151 -11.167 1.00 41.22 H new ATOM 0 HH2 TRP A 7 1.705 -13.699 -11.071 1.00 75.31 H new ATOM 111 N LYS A 8 8.087 -9.687 -12.515 1.00 51.55 N ATOM 112 CA LYS A 8 8.266 -8.241 -12.557 1.00 1.40 C ATOM 113 C LYS A 8 9.722 -7.881 -12.836 1.00 33.31 C ATOM 114 O LYS A 8 10.594 -8.750 -12.854 1.00 34.14 O ATOM 115 CB LYS A 8 7.819 -7.612 -11.236 1.00 74.13 C ATOM 116 CG LYS A 8 6.310 -7.497 -11.097 1.00 62.42 C ATOM 117 CD LYS A 8 5.721 -6.584 -12.159 1.00 54.31 C ATOM 118 CE LYS A 8 4.264 -6.259 -11.868 1.00 64.31 C ATOM 119 NZ LYS A 8 4.128 -5.118 -10.920 1.00 3.33 N1+ ATOM 0 H LYS A 8 7.672 -10.035 -11.651 1.00 51.55 H new ATOM 0 HA LYS A 8 7.651 -7.848 -13.366 1.00 1.40 H new ATOM 0 HB2 LYS A 8 8.207 -8.208 -10.410 1.00 74.13 H new ATOM 0 HB3 LYS A 8 8.260 -6.619 -11.148 1.00 74.13 H new ATOM 0 HG2 LYS A 8 5.860 -8.487 -11.176 1.00 62.42 H new ATOM 0 HG3 LYS A 8 6.063 -7.113 -10.107 1.00 62.42 H new ATOM 0 HD2 LYS A 8 6.298 -5.661 -12.208 1.00 54.31 H new ATOM 0 HD3 LYS A 8 5.800 -7.061 -13.136 1.00 54.31 H new ATOM 0 HE2 LYS A 8 3.752 -6.019 -12.800 1.00 64.31 H new ATOM 0 HE3 LYS A 8 3.772 -7.138 -11.451 1.00 64.31 H new ATOM 0 HZ1 LYS A 8 3.120 -4.928 -10.748 1.00 3.33 H new ATOM 0 HZ2 LYS A 8 4.594 -5.356 -10.021 1.00 3.33 H new ATOM 0 HZ3 LYS A 8 4.575 -4.272 -11.328 1.00 3.33 H new ATOM 133 N SER A 9 9.979 -6.594 -13.050 1.00 2.23 N ATOM 134 CA SER A 9 11.329 -6.121 -13.330 1.00 24.10 C ATOM 135 C SER A 9 11.883 -5.329 -12.149 1.00 72.15 C ATOM 136 O SER A 9 11.359 -4.273 -11.793 1.00 12.02 O ATOM 137 CB SER A 9 11.337 -5.252 -14.589 1.00 32.24 C ATOM 138 OG SER A 9 10.829 -3.957 -14.318 1.00 32.31 O ATOM 0 H SER A 9 9.270 -5.861 -13.035 1.00 2.23 H new ATOM 0 HA SER A 9 11.965 -6.991 -13.493 1.00 24.10 H new ATOM 0 HB2 SER A 9 12.354 -5.174 -14.974 1.00 32.24 H new ATOM 0 HB3 SER A 9 10.737 -5.726 -15.366 1.00 32.24 H new ATOM 0 HG SER A 9 10.585 -3.893 -13.371 1.00 32.31 H new ATOM 144 N CYS A 10 12.946 -5.848 -11.543 1.00 31.30 N ATOM 145 CA CYS A 10 13.572 -5.192 -10.402 1.00 0.04 C ATOM 146 C CYS A 10 15.060 -4.965 -10.654 1.00 71.24 C ATOM 147 O CYS A 10 15.643 -5.550 -11.567 1.00 63.40 O ATOM 148 CB CYS A 10 13.381 -6.032 -9.137 1.00 71.41 C ATOM 149 SG CYS A 10 14.383 -7.552 -9.094 1.00 71.51 S ATOM 0 H CYS A 10 13.392 -6.721 -11.824 1.00 31.30 H new ATOM 0 HA CYS A 10 13.093 -4.223 -10.264 1.00 0.04 H new ATOM 0 HB2 CYS A 10 13.629 -5.422 -8.268 1.00 71.41 H new ATOM 0 HB3 CYS A 10 12.328 -6.301 -9.048 1.00 71.41 H new ATOM 154 N VAL A 11 15.669 -4.111 -9.837 1.00 11.35 N ATOM 155 CA VAL A 11 17.089 -3.807 -9.970 1.00 21.30 C ATOM 156 C VAL A 11 17.879 -4.338 -8.779 1.00 12.42 C ATOM 157 O VAL A 11 17.346 -4.533 -7.687 1.00 64.05 O ATOM 158 CB VAL A 11 17.329 -2.291 -10.096 1.00 2.54 C ATOM 159 CG1 VAL A 11 16.973 -1.808 -11.494 1.00 1.43 C ATOM 160 CG2 VAL A 11 16.530 -1.536 -9.044 1.00 21.03 C ATOM 0 H VAL A 11 15.201 -3.618 -9.076 1.00 11.35 H new ATOM 0 HA VAL A 11 17.434 -4.299 -10.879 1.00 21.30 H new ATOM 0 HB VAL A 11 18.388 -2.094 -9.927 1.00 2.54 H new ATOM 0 HG11 VAL A 11 17.149 -0.735 -11.564 1.00 1.43 H new ATOM 0 HG12 VAL A 11 17.592 -2.326 -12.227 1.00 1.43 H new ATOM 0 HG13 VAL A 11 15.922 -2.017 -11.695 1.00 1.43 H new ATOM 0 HG21 VAL A 11 16.712 -0.466 -9.148 1.00 21.03 H new ATOM 0 HG22 VAL A 11 15.468 -1.739 -9.179 1.00 21.03 H new ATOM 0 HG23 VAL A 11 16.838 -1.862 -8.050 1.00 21.03 H new ATOM 170 N PRO A 12 19.181 -4.577 -8.992 1.00 12.43 N ATOM 171 CA PRO A 12 20.073 -5.088 -7.947 1.00 32.44 C ATOM 172 C PRO A 12 20.341 -4.056 -6.857 1.00 74.42 C ATOM 173 O PRO A 12 20.701 -2.915 -7.144 1.00 32.53 O ATOM 174 CB PRO A 12 21.362 -5.410 -8.707 1.00 14.43 C ATOM 175 CG PRO A 12 21.333 -4.515 -9.898 1.00 24.34 C ATOM 176 CD PRO A 12 19.883 -4.367 -10.269 1.00 32.14 C ATOM 0 HA PRO A 12 19.643 -5.944 -7.427 1.00 32.44 H new ATOM 0 HB2 PRO A 12 22.242 -5.222 -8.092 1.00 14.43 H new ATOM 0 HB3 PRO A 12 21.397 -6.459 -9.001 1.00 14.43 H new ATOM 0 HG2 PRO A 12 21.778 -3.547 -9.670 1.00 24.34 H new ATOM 0 HG3 PRO A 12 21.905 -4.942 -10.722 1.00 24.34 H new ATOM 0 HD2 PRO A 12 19.673 -3.382 -10.686 1.00 32.14 H new ATOM 0 HD3 PRO A 12 19.583 -5.100 -11.018 1.00 32.14 H new ATOM 184 N GLY A 13 20.163 -4.464 -5.604 1.00 4.33 N ATOM 185 CA GLY A 13 20.390 -3.562 -4.491 1.00 32.52 C ATOM 186 C GLY A 13 19.099 -3.015 -3.915 1.00 64.23 C ATOM 187 O GLY A 13 19.069 -2.536 -2.781 1.00 14.33 O ATOM 0 H GLY A 13 19.866 -5.403 -5.340 1.00 4.33 H new ATOM 0 HA2 GLY A 13 20.940 -4.086 -3.709 1.00 32.52 H new ATOM 0 HA3 GLY A 13 21.017 -2.733 -4.821 1.00 32.52 H new ATOM 191 N LYS A 14 18.027 -3.085 -4.697 1.00 0.04 N ATOM 192 CA LYS A 14 16.726 -2.594 -4.260 1.00 54.41 C ATOM 193 C LYS A 14 15.904 -3.714 -3.631 1.00 4.00 C ATOM 194 O LYS A 14 15.363 -3.561 -2.537 1.00 23.42 O ATOM 195 CB LYS A 14 15.963 -1.988 -5.440 1.00 54.03 C ATOM 196 CG LYS A 14 16.442 -0.599 -5.825 1.00 64.22 C ATOM 197 CD LYS A 14 15.335 0.210 -6.480 1.00 44.52 C ATOM 198 CE LYS A 14 15.868 1.506 -7.073 1.00 40.23 C ATOM 199 NZ LYS A 14 15.921 2.598 -6.062 1.00 23.42 N1+ ATOM 0 H LYS A 14 18.034 -3.478 -5.638 1.00 0.04 H new ATOM 0 HA LYS A 14 16.892 -1.823 -3.508 1.00 54.41 H new ATOM 0 HB2 LYS A 14 16.059 -2.648 -6.302 1.00 54.03 H new ATOM 0 HB3 LYS A 14 14.903 -1.942 -5.191 1.00 54.03 H new ATOM 0 HG2 LYS A 14 16.799 -0.077 -4.937 1.00 64.22 H new ATOM 0 HG3 LYS A 14 17.287 -0.681 -6.508 1.00 64.22 H new ATOM 0 HD2 LYS A 14 14.864 -0.383 -7.264 1.00 44.52 H new ATOM 0 HD3 LYS A 14 14.563 0.436 -5.744 1.00 44.52 H new ATOM 0 HE2 LYS A 14 16.866 1.337 -7.478 1.00 40.23 H new ATOM 0 HE3 LYS A 14 15.234 1.812 -7.905 1.00 40.23 H new ATOM 0 HZ1 LYS A 14 16.289 3.464 -6.505 1.00 23.42 H new ATOM 0 HZ2 LYS A 14 14.965 2.777 -5.694 1.00 23.42 H new ATOM 0 HZ3 LYS A 14 16.546 2.317 -5.280 1.00 23.42 H new ATOM 213 N ASN A 15 15.817 -4.842 -4.330 1.00 73.20 N ATOM 214 CA ASN A 15 15.062 -5.988 -3.839 1.00 14.34 C ATOM 215 C ASN A 15 13.607 -5.610 -3.578 1.00 64.14 C ATOM 216 O ASN A 15 13.086 -5.826 -2.484 1.00 51.44 O ATOM 217 CB ASN A 15 15.696 -6.533 -2.557 1.00 54.45 C ATOM 218 CG ASN A 15 17.025 -7.217 -2.816 1.00 41.41 C ATOM 219 OD1 ASN A 15 17.395 -7.465 -3.963 1.00 64.21 O ATOM 220 ND2 ASN A 15 17.750 -7.524 -1.746 1.00 32.42 N ATOM 0 H ASN A 15 16.260 -4.986 -5.237 1.00 73.20 H new ATOM 0 HA ASN A 15 15.086 -6.762 -4.606 1.00 14.34 H new ATOM 0 HB2 ASN A 15 15.842 -5.715 -1.851 1.00 54.45 H new ATOM 0 HB3 ASN A 15 15.012 -7.240 -2.088 1.00 54.45 H new ATOM 0 HD21 ASN A 15 18.653 -7.984 -1.857 1.00 32.42 H new ATOM 0 HD22 ASN A 15 17.403 -7.299 -0.813 1.00 32.42 H new ATOM 227 N GLU A 16 12.956 -5.047 -4.591 1.00 32.33 N ATOM 228 CA GLU A 16 11.562 -4.639 -4.471 1.00 13.41 C ATOM 229 C GLU A 16 10.653 -5.853 -4.298 1.00 64.50 C ATOM 230 O GLU A 16 9.562 -5.751 -3.735 1.00 74.33 O ATOM 231 CB GLU A 16 11.133 -3.838 -5.702 1.00 71.25 C ATOM 232 CG GLU A 16 12.029 -2.647 -5.996 1.00 14.43 C ATOM 233 CD GLU A 16 11.723 -1.454 -5.111 1.00 4.31 C ATOM 234 OE1 GLU A 16 10.654 -1.452 -4.467 1.00 53.21 O ATOM 235 OE2 GLU A 16 12.554 -0.523 -5.064 1.00 72.13 O1- ATOM 0 H GLU A 16 13.372 -4.863 -5.504 1.00 32.33 H new ATOM 0 HA GLU A 16 11.470 -4.008 -3.587 1.00 13.41 H new ATOM 0 HB2 GLU A 16 11.124 -4.498 -6.569 1.00 71.25 H new ATOM 0 HB3 GLU A 16 10.111 -3.487 -5.558 1.00 71.25 H new ATOM 0 HG2 GLU A 16 13.070 -2.938 -5.860 1.00 14.43 H new ATOM 0 HG3 GLU A 16 11.913 -2.359 -7.041 1.00 14.43 H new ATOM 242 N CYS A 17 11.110 -7.001 -4.786 1.00 11.40 N ATOM 243 CA CYS A 17 10.340 -8.235 -4.688 1.00 22.31 C ATOM 244 C CYS A 17 9.897 -8.487 -3.249 1.00 74.41 C ATOM 245 O CYS A 17 10.535 -8.026 -2.302 1.00 72.35 O ATOM 246 CB CYS A 17 11.167 -9.418 -5.193 1.00 4.44 C ATOM 247 SG CYS A 17 11.782 -9.222 -6.897 1.00 32.42 S ATOM 0 H CYS A 17 12.011 -7.102 -5.254 1.00 11.40 H new ATOM 0 HA CYS A 17 9.451 -8.130 -5.310 1.00 22.31 H new ATOM 0 HB2 CYS A 17 12.017 -9.565 -4.526 1.00 4.44 H new ATOM 0 HB3 CYS A 17 10.560 -10.322 -5.139 1.00 4.44 H new ATOM 252 N CYS A 18 8.801 -9.221 -3.093 1.00 55.14 N ATOM 253 CA CYS A 18 8.271 -9.534 -1.772 1.00 24.25 C ATOM 254 C CYS A 18 9.255 -10.393 -0.982 1.00 71.35 C ATOM 255 O CYS A 18 10.154 -11.011 -1.553 1.00 42.53 O ATOM 256 CB CYS A 18 6.930 -10.260 -1.896 1.00 74.34 C ATOM 257 SG CYS A 18 5.688 -9.363 -2.882 1.00 70.23 S ATOM 0 H CYS A 18 8.262 -9.611 -3.866 1.00 55.14 H new ATOM 0 HA CYS A 18 8.121 -8.597 -1.236 1.00 24.25 H new ATOM 0 HB2 CYS A 18 7.099 -11.238 -2.346 1.00 74.34 H new ATOM 0 HB3 CYS A 18 6.529 -10.434 -0.897 1.00 74.34 H new ATOM 262 N SER A 19 9.078 -10.426 0.335 1.00 22.25 N ATOM 263 CA SER A 19 9.951 -11.205 1.205 1.00 43.45 C ATOM 264 C SER A 19 10.035 -12.654 0.734 1.00 70.33 C ATOM 265 O SER A 19 9.020 -13.277 0.423 1.00 11.24 O ATOM 266 CB SER A 19 9.446 -11.155 2.648 1.00 33.12 C ATOM 267 OG SER A 19 10.375 -11.753 3.535 1.00 24.23 O ATOM 0 H SER A 19 8.338 -9.922 0.823 1.00 22.25 H new ATOM 0 HA SER A 19 10.949 -10.768 1.162 1.00 43.45 H new ATOM 0 HB2 SER A 19 9.274 -10.119 2.941 1.00 33.12 H new ATOM 0 HB3 SER A 19 8.488 -11.669 2.719 1.00 33.12 H new ATOM 0 HG SER A 19 10.029 -11.707 4.451 1.00 24.23 H new ATOM 273 N GLY A 20 11.253 -13.184 0.683 1.00 54.32 N ATOM 274 CA GLY A 20 11.448 -14.555 0.249 1.00 63.31 C ATOM 275 C GLY A 20 11.909 -14.647 -1.193 1.00 44.33 C ATOM 276 O GLY A 20 12.435 -15.675 -1.619 1.00 41.02 O ATOM 0 H GLY A 20 12.108 -12.688 0.934 1.00 54.32 H new ATOM 0 HA2 GLY A 20 12.184 -15.036 0.894 1.00 63.31 H new ATOM 0 HA3 GLY A 20 10.514 -15.106 0.365 1.00 63.31 H new ATOM 280 N TYR A 21 11.710 -13.570 -1.945 1.00 22.43 N ATOM 281 CA TYR A 21 12.104 -13.535 -3.348 1.00 33.31 C ATOM 282 C TYR A 21 13.475 -12.885 -3.512 1.00 73.24 C ATOM 283 O TYR A 21 13.850 -11.999 -2.744 1.00 45.31 O ATOM 284 CB TYR A 21 11.065 -12.775 -4.173 1.00 52.44 C ATOM 285 CG TYR A 21 9.732 -13.482 -4.268 1.00 32.41 C ATOM 286 CD1 TYR A 21 8.905 -13.600 -3.158 1.00 11.45 C ATOM 287 CD2 TYR A 21 9.299 -14.031 -5.469 1.00 74.25 C ATOM 288 CE1 TYR A 21 7.687 -14.247 -3.240 1.00 3.33 C ATOM 289 CE2 TYR A 21 8.081 -14.678 -5.560 1.00 54.23 C ATOM 290 CZ TYR A 21 7.279 -14.783 -4.443 1.00 12.33 C ATOM 291 OH TYR A 21 6.066 -15.427 -4.529 1.00 53.32 O ATOM 0 H TYR A 21 11.278 -12.710 -1.606 1.00 22.43 H new ATOM 0 HA TYR A 21 12.163 -14.562 -3.708 1.00 33.31 H new ATOM 0 HB2 TYR A 21 10.914 -11.790 -3.732 1.00 52.44 H new ATOM 0 HB3 TYR A 21 11.456 -12.618 -5.178 1.00 52.44 H new ATOM 0 HD1 TYR A 21 9.220 -13.179 -2.215 1.00 11.45 H new ATOM 0 HD2 TYR A 21 9.925 -13.951 -6.346 1.00 74.25 H new ATOM 0 HE1 TYR A 21 7.058 -14.332 -2.366 1.00 3.33 H new ATOM 0 HE2 TYR A 21 7.759 -15.099 -6.501 1.00 54.23 H new ATOM 0 HH TYR A 21 5.929 -15.745 -5.446 1.00 53.32 H new ATOM 301 N ALA A 22 14.217 -13.331 -4.520 1.00 51.33 N ATOM 302 CA ALA A 22 15.545 -12.792 -4.788 1.00 3.12 C ATOM 303 C ALA A 22 15.553 -11.966 -6.070 1.00 1.44 C ATOM 304 O ALA A 22 14.622 -12.036 -6.873 1.00 35.51 O ATOM 305 CB ALA A 22 16.564 -13.918 -4.877 1.00 41.01 C ATOM 0 H ALA A 22 13.921 -14.064 -5.165 1.00 51.33 H new ATOM 0 HA ALA A 22 15.817 -12.135 -3.962 1.00 3.12 H new ATOM 0 HB1 ALA A 22 17.551 -13.501 -5.077 1.00 41.01 H new ATOM 0 HB2 ALA A 22 16.586 -14.464 -3.934 1.00 41.01 H new ATOM 0 HB3 ALA A 22 16.287 -14.597 -5.683 1.00 41.01 H new ATOM 311 N CYS A 23 16.611 -11.183 -6.257 1.00 21.01 N ATOM 312 CA CYS A 23 16.740 -10.342 -7.441 1.00 23.22 C ATOM 313 C CYS A 23 17.939 -10.771 -8.284 1.00 64.21 C ATOM 314 O CYS A 23 19.015 -11.048 -7.755 1.00 75.42 O ATOM 315 CB CYS A 23 16.886 -8.874 -7.037 1.00 63.31 C ATOM 316 SG CYS A 23 15.368 -7.890 -7.247 1.00 53.32 S ATOM 0 H CYS A 23 17.391 -11.114 -5.604 1.00 21.01 H new ATOM 0 HA CYS A 23 15.836 -10.458 -8.039 1.00 23.22 H new ATOM 0 HB2 CYS A 23 17.196 -8.825 -5.993 1.00 63.31 H new ATOM 0 HB3 CYS A 23 17.683 -8.423 -7.628 1.00 63.31 H new ATOM 321 N SER A 24 17.743 -10.823 -9.598 1.00 62.22 N ATOM 322 CA SER A 24 18.806 -11.221 -10.513 1.00 42.32 C ATOM 323 C SER A 24 19.108 -10.107 -11.512 1.00 4.53 C ATOM 324 O SER A 24 18.291 -9.797 -12.379 1.00 35.33 O ATOM 325 CB SER A 24 18.413 -12.497 -11.260 1.00 23.52 C ATOM 326 OG SER A 24 19.479 -13.431 -11.267 1.00 60.13 O ATOM 0 H SER A 24 16.859 -10.595 -10.052 1.00 62.22 H new ATOM 0 HA SER A 24 19.704 -11.413 -9.926 1.00 42.32 H new ATOM 0 HB2 SER A 24 17.537 -12.943 -10.789 1.00 23.52 H new ATOM 0 HB3 SER A 24 18.133 -12.251 -12.284 1.00 23.52 H new ATOM 0 HG SER A 24 19.203 -14.239 -11.749 1.00 60.13 H new ATOM 332 N SER A 25 20.288 -9.509 -11.382 1.00 53.21 N ATOM 333 CA SER A 25 20.697 -8.427 -12.270 1.00 62.51 C ATOM 334 C SER A 25 20.998 -8.956 -13.669 1.00 52.10 C ATOM 335 O SER A 25 20.964 -8.210 -14.647 1.00 0.11 O ATOM 336 CB SER A 25 21.929 -7.715 -11.706 1.00 3.21 C ATOM 337 OG SER A 25 22.198 -6.520 -12.418 1.00 24.10 O ATOM 0 H SER A 25 20.977 -9.755 -10.671 1.00 53.21 H new ATOM 0 HA SER A 25 19.874 -7.716 -12.339 1.00 62.51 H new ATOM 0 HB2 SER A 25 21.770 -7.486 -10.652 1.00 3.21 H new ATOM 0 HB3 SER A 25 22.793 -8.377 -11.762 1.00 3.21 H new ATOM 0 HG SER A 25 23.071 -6.167 -12.147 1.00 24.10 H new ATOM 343 N ARG A 26 21.294 -10.249 -13.754 1.00 62.31 N ATOM 344 CA ARG A 26 21.603 -10.879 -15.032 1.00 24.03 C ATOM 345 C ARG A 26 20.516 -10.582 -16.062 1.00 71.54 C ATOM 346 O ARG A 26 20.808 -10.197 -17.194 1.00 33.12 O ATOM 347 CB ARG A 26 21.753 -12.391 -14.856 1.00 32.33 C ATOM 348 CG ARG A 26 22.335 -13.091 -16.074 1.00 34.31 C ATOM 349 CD ARG A 26 22.341 -14.602 -15.898 1.00 74.15 C ATOM 350 NE ARG A 26 23.102 -15.272 -16.949 1.00 34.12 N ATOM 351 CZ ARG A 26 22.673 -15.401 -18.199 1.00 62.23 C ATOM 352 NH1 ARG A 26 21.495 -14.907 -18.554 1.00 4.20 N1+ ATOM 353 NH2 ARG A 26 23.424 -16.024 -19.099 1.00 25.53 N ATOM 0 H ARG A 26 21.326 -10.880 -12.953 1.00 62.31 H new ATOM 0 HA ARG A 26 22.545 -10.466 -15.393 1.00 24.03 H new ATOM 0 HB2 ARG A 26 22.392 -12.586 -13.995 1.00 32.33 H new ATOM 0 HB3 ARG A 26 20.777 -12.821 -14.632 1.00 32.33 H new ATOM 0 HG2 ARG A 26 21.754 -12.829 -16.958 1.00 34.31 H new ATOM 0 HG3 ARG A 26 23.352 -12.739 -16.246 1.00 34.31 H new ATOM 0 HD2 ARG A 26 22.767 -14.852 -14.926 1.00 74.15 H new ATOM 0 HD3 ARG A 26 21.316 -14.971 -15.901 1.00 74.15 H new ATOM 0 HE ARG A 26 24.013 -15.662 -16.710 1.00 34.12 H new ATOM 0 HH11 ARG A 26 20.915 -14.426 -17.866 1.00 4.20 H new ATOM 0 HH12 ARG A 26 21.168 -15.008 -19.515 1.00 4.20 H new ATOM 0 HH21 ARG A 26 24.332 -16.404 -18.831 1.00 25.53 H new ATOM 0 HH22 ARG A 26 23.093 -16.123 -20.059 1.00 25.53 H new ATOM 367 N ASP A 27 19.263 -10.763 -15.660 1.00 53.53 N ATOM 368 CA ASP A 27 18.132 -10.513 -16.547 1.00 64.32 C ATOM 369 C ASP A 27 17.273 -9.366 -16.023 1.00 51.53 C ATOM 370 O ASP A 27 16.299 -8.965 -16.660 1.00 70.30 O ATOM 371 CB ASP A 27 17.283 -11.777 -16.694 1.00 24.43 C ATOM 372 CG ASP A 27 17.408 -12.402 -18.069 1.00 71.42 C ATOM 373 OD1 ASP A 27 18.531 -12.418 -18.615 1.00 61.54 O ATOM 374 OD2 ASP A 27 16.381 -12.875 -18.601 1.00 34.43 O1- ATOM 0 H ASP A 27 19.004 -11.082 -14.726 1.00 53.53 H new ATOM 0 HA ASP A 27 18.524 -10.232 -17.525 1.00 64.32 H new ATOM 0 HB2 ASP A 27 17.584 -12.503 -15.939 1.00 24.43 H new ATOM 0 HB3 ASP A 27 16.238 -11.533 -16.503 1.00 24.43 H new ATOM 379 N LYS A 28 17.641 -8.843 -14.859 1.00 24.22 N ATOM 380 CA LYS A 28 16.906 -7.742 -14.248 1.00 42.13 C ATOM 381 C LYS A 28 15.451 -8.129 -14.002 1.00 72.43 C ATOM 382 O LYS A 28 14.532 -7.428 -14.424 1.00 12.12 O ATOM 383 CB LYS A 28 16.970 -6.501 -15.142 1.00 42.20 C ATOM 384 CG LYS A 28 18.250 -5.699 -14.979 1.00 61.11 C ATOM 385 CD LYS A 28 18.282 -4.504 -15.917 1.00 63.24 C ATOM 386 CE LYS A 28 17.177 -3.511 -15.593 1.00 34.52 C ATOM 387 NZ LYS A 28 17.400 -2.197 -16.257 1.00 25.10 N1+ ATOM 0 H LYS A 28 18.445 -9.164 -14.319 1.00 24.22 H new ATOM 0 HA LYS A 28 17.371 -7.516 -13.288 1.00 42.13 H new ATOM 0 HB2 LYS A 28 16.874 -6.808 -16.183 1.00 42.20 H new ATOM 0 HB3 LYS A 28 16.118 -5.859 -14.919 1.00 42.20 H new ATOM 0 HG2 LYS A 28 18.337 -5.356 -13.948 1.00 61.11 H new ATOM 0 HG3 LYS A 28 19.110 -6.340 -15.175 1.00 61.11 H new ATOM 0 HD2 LYS A 28 19.250 -4.009 -15.844 1.00 63.24 H new ATOM 0 HD3 LYS A 28 18.175 -4.845 -16.947 1.00 63.24 H new ATOM 0 HE2 LYS A 28 16.217 -3.920 -15.909 1.00 34.52 H new ATOM 0 HE3 LYS A 28 17.122 -3.368 -14.514 1.00 34.52 H new ATOM 0 HZ1 LYS A 28 16.625 -1.548 -16.011 1.00 25.10 H new ATOM 0 HZ2 LYS A 28 18.304 -1.795 -15.936 1.00 25.10 H new ATOM 0 HZ3 LYS A 28 17.427 -2.329 -17.288 1.00 25.10 H new ATOM 401 N TRP A 29 15.250 -9.249 -13.316 1.00 31.41 N ATOM 402 CA TRP A 29 13.907 -9.728 -13.012 1.00 42.43 C ATOM 403 C TRP A 29 13.818 -10.226 -11.574 1.00 31.51 C ATOM 404 O TRP A 29 14.774 -10.108 -10.806 1.00 3.13 O ATOM 405 CB TRP A 29 13.512 -10.847 -13.977 1.00 32.13 C ATOM 406 CG TRP A 29 14.518 -11.956 -14.044 1.00 73.24 C ATOM 407 CD1 TRP A 29 15.505 -12.223 -13.139 1.00 40.14 C ATOM 408 CD2 TRP A 29 14.636 -12.946 -15.072 1.00 44.13 C ATOM 409 NE1 TRP A 29 16.230 -13.318 -13.542 1.00 31.43 N ATOM 410 CE2 TRP A 29 15.716 -13.781 -14.724 1.00 72.32 C ATOM 411 CE3 TRP A 29 13.933 -13.209 -16.251 1.00 30.31 C ATOM 412 CZ2 TRP A 29 16.107 -14.858 -15.515 1.00 63.02 C ATOM 413 CZ3 TRP A 29 14.323 -14.278 -17.034 1.00 21.22 C ATOM 414 CH2 TRP A 29 15.402 -15.093 -16.663 1.00 64.04 C ATOM 0 H TRP A 29 16.000 -9.842 -12.960 1.00 31.41 H new ATOM 0 HA TRP A 29 13.216 -8.894 -13.131 1.00 42.43 H new ATOM 0 HB2 TRP A 29 12.549 -11.257 -13.672 1.00 32.13 H new ATOM 0 HB3 TRP A 29 13.378 -10.427 -14.974 1.00 32.13 H new ATOM 0 HD1 TRP A 29 15.689 -11.656 -12.238 1.00 40.14 H new ATOM 0 HE1 TRP A 29 17.023 -13.721 -13.042 1.00 31.43 H new ATOM 0 HE3 TRP A 29 13.100 -12.588 -16.545 1.00 30.31 H new ATOM 0 HZ2 TRP A 29 16.939 -15.486 -15.232 1.00 63.02 H new ATOM 0 HZ3 TRP A 29 13.788 -14.490 -17.948 1.00 21.22 H new ATOM 0 HH2 TRP A 29 15.682 -15.922 -17.296 1.00 64.04 H new ATOM 425 N CYS A 30 12.666 -10.782 -11.214 1.00 44.54 N ATOM 426 CA CYS A 30 12.453 -11.298 -9.868 1.00 1.53 C ATOM 427 C CYS A 30 12.731 -12.797 -9.809 1.00 31.32 C ATOM 428 O CYS A 30 12.783 -13.471 -10.838 1.00 74.25 O ATOM 429 CB CYS A 30 11.019 -11.016 -9.412 1.00 64.32 C ATOM 430 SG CYS A 30 10.785 -9.368 -8.671 1.00 55.01 S ATOM 0 H CYS A 30 11.865 -10.887 -11.837 1.00 44.54 H new ATOM 0 HA CYS A 30 13.147 -10.791 -9.198 1.00 1.53 H new ATOM 0 HB2 CYS A 30 10.351 -11.116 -10.267 1.00 64.32 H new ATOM 0 HB3 CYS A 30 10.724 -11.774 -8.686 1.00 64.32 H new ATOM 435 N LYS A 31 12.909 -13.313 -8.597 1.00 1.34 N ATOM 436 CA LYS A 31 13.181 -14.732 -8.402 1.00 53.31 C ATOM 437 C LYS A 31 12.411 -15.273 -7.201 1.00 30.41 C ATOM 438 O LYS A 31 12.148 -14.548 -6.242 1.00 2.12 O ATOM 439 CB LYS A 31 14.681 -14.963 -8.205 1.00 64.22 C ATOM 440 CG LYS A 31 15.543 -14.289 -9.259 1.00 62.34 C ATOM 441 CD LYS A 31 15.328 -14.904 -10.632 1.00 21.52 C ATOM 442 CE LYS A 31 16.475 -15.824 -11.017 1.00 41.12 C ATOM 443 NZ LYS A 31 16.041 -16.883 -11.970 1.00 11.43 N1+ ATOM 0 H LYS A 31 12.870 -12.769 -7.735 1.00 1.34 H new ATOM 0 HA LYS A 31 12.852 -15.265 -9.294 1.00 53.31 H new ATOM 0 HB2 LYS A 31 14.971 -14.595 -7.221 1.00 64.22 H new ATOM 0 HB3 LYS A 31 14.880 -16.035 -8.216 1.00 64.22 H new ATOM 0 HG2 LYS A 31 15.309 -13.225 -9.295 1.00 62.34 H new ATOM 0 HG3 LYS A 31 16.593 -14.375 -8.981 1.00 62.34 H new ATOM 0 HD2 LYS A 31 14.393 -15.464 -10.638 1.00 21.52 H new ATOM 0 HD3 LYS A 31 15.230 -14.112 -11.375 1.00 21.52 H new ATOM 0 HE2 LYS A 31 17.276 -15.237 -11.466 1.00 41.12 H new ATOM 0 HE3 LYS A 31 16.885 -16.288 -10.120 1.00 41.12 H new ATOM 0 HZ1 LYS A 31 16.852 -17.489 -12.208 1.00 11.43 H new ATOM 0 HZ2 LYS A 31 15.294 -17.459 -11.532 1.00 11.43 H new ATOM 0 HZ3 LYS A 31 15.673 -16.441 -12.837 1.00 11.43 H new ATOM 457 N VAL A 32 12.053 -16.552 -7.261 1.00 34.04 N ATOM 458 CA VAL A 32 11.316 -17.190 -6.177 1.00 65.25 C ATOM 459 C VAL A 32 11.966 -18.509 -5.772 1.00 2.32 C ATOM 460 O VAL A 32 12.312 -19.330 -6.622 1.00 22.20 O ATOM 461 CB VAL A 32 9.851 -17.454 -6.574 1.00 73.43 C ATOM 462 CG1 VAL A 32 9.781 -18.407 -7.757 1.00 11.10 C ATOM 463 CG2 VAL A 32 9.069 -18.002 -5.390 1.00 60.31 C ATOM 0 H VAL A 32 12.261 -17.166 -8.048 1.00 34.04 H new ATOM 0 HA VAL A 32 11.338 -16.502 -5.332 1.00 65.25 H new ATOM 0 HB VAL A 32 9.398 -16.509 -6.873 1.00 73.43 H new ATOM 0 HG11 VAL A 32 8.738 -18.581 -8.023 1.00 11.10 H new ATOM 0 HG12 VAL A 32 10.304 -17.970 -8.608 1.00 11.10 H new ATOM 0 HG13 VAL A 32 10.250 -19.354 -7.490 1.00 11.10 H new ATOM 0 HG21 VAL A 32 8.036 -18.183 -5.688 1.00 60.31 H new ATOM 0 HG22 VAL A 32 9.520 -18.937 -5.058 1.00 60.31 H new ATOM 0 HG23 VAL A 32 9.090 -17.279 -4.574 1.00 60.31 H new ATOM 473 N LEU A 33 12.129 -18.705 -4.469 1.00 35.50 N ATOM 474 CA LEU A 33 12.737 -19.925 -3.949 1.00 75.13 C ATOM 475 C LEU A 33 11.917 -21.151 -4.338 1.00 13.13 C ATOM 476 O LEU A 33 10.710 -21.205 -4.098 1.00 43.41 O ATOM 477 CB LEU A 33 12.867 -19.846 -2.427 1.00 4.12 C ATOM 478 CG LEU A 33 13.621 -18.633 -1.880 1.00 42.40 C ATOM 479 CD1 LEU A 33 13.204 -18.348 -0.446 1.00 61.02 C ATOM 480 CD2 LEU A 33 15.124 -18.856 -1.966 1.00 62.44 C ATOM 0 H LEU A 33 11.849 -18.035 -3.753 1.00 35.50 H new ATOM 0 HA LEU A 33 13.730 -20.021 -4.387 1.00 75.13 H new ATOM 0 HB2 LEU A 33 11.866 -19.851 -1.996 1.00 4.12 H new ATOM 0 HB3 LEU A 33 13.369 -20.748 -2.078 1.00 4.12 H new ATOM 0 HG LEU A 33 13.367 -17.766 -2.490 1.00 42.40 H new ATOM 0 HD11 LEU A 33 13.751 -17.482 -0.073 1.00 61.02 H new ATOM 0 HD12 LEU A 33 12.134 -18.144 -0.412 1.00 61.02 H new ATOM 0 HD13 LEU A 33 13.428 -19.214 0.177 1.00 61.02 H new ATOM 0 HD21 LEU A 33 15.644 -17.983 -1.572 1.00 62.44 H new ATOM 0 HD22 LEU A 33 15.396 -19.735 -1.381 1.00 62.44 H new ATOM 0 HD23 LEU A 33 15.410 -19.010 -3.006 1.00 62.44 H new