USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 154 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 1 LYS N :NH3+ 135:sc= 0.0737 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN :FLIP amide:sc= -0.0176 F(o=-0.68,f=-0.018) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 CYS SG : rot 170:sc= -0.57 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.206 0.350 -0.489 1.00 23.13 N ATOM 2 CA LYS A 1 2.204 -0.110 -1.447 1.00 44.21 C ATOM 3 C LYS A 1 1.586 -1.070 -2.458 1.00 60.02 C ATOM 4 O LYS A 1 0.478 -1.566 -2.260 1.00 12.22 O ATOM 5 CB LYS A 1 3.363 -0.795 -0.719 1.00 72.41 C ATOM 6 CG LYS A 1 4.548 0.119 -0.466 1.00 5.44 C ATOM 7 CD LYS A 1 5.254 -0.229 0.835 1.00 55.14 C ATOM 8 CE LYS A 1 6.428 0.701 1.098 1.00 64.42 C ATOM 9 NZ LYS A 1 7.157 0.335 2.344 1.00 72.40 N ATOM 0 H1 LYS A 1 1.602 0.309 0.472 1.00 23.13 H new ATOM 0 H2 LYS A 1 0.937 1.330 -0.711 1.00 23.13 H new ATOM 0 H3 LYS A 1 0.365 -0.260 -0.543 1.00 23.13 H new ATOM 0 HA LYS A 1 2.584 0.760 -1.983 1.00 44.21 H new ATOM 0 HB2 LYS A 1 3.004 -1.182 0.234 1.00 72.41 H new ATOM 0 HB3 LYS A 1 3.694 -1.651 -1.306 1.00 72.41 H new ATOM 0 HG2 LYS A 1 5.252 0.042 -1.295 1.00 5.44 H new ATOM 0 HG3 LYS A 1 4.209 1.154 -0.431 1.00 5.44 H new ATOM 0 HD2 LYS A 1 4.547 -0.167 1.662 1.00 55.14 H new ATOM 0 HD3 LYS A 1 5.607 -1.260 0.794 1.00 55.14 H new ATOM 0 HE2 LYS A 1 7.115 0.667 0.252 1.00 64.42 H new ATOM 0 HE3 LYS A 1 6.068 1.727 1.176 1.00 64.42 H new ATOM 0 HZ1 LYS A 1 7.950 0.992 2.488 1.00 72.40 H new ATOM 0 HZ2 LYS A 1 6.508 0.392 3.155 1.00 72.40 H new ATOM 0 HZ3 LYS A 1 7.522 -0.635 2.260 1.00 72.40 H new ATOM 23 N ASN A 2 2.311 -1.329 -3.542 1.00 11.32 N ATOM 24 CA ASN A 2 1.833 -2.231 -4.583 1.00 42.24 C ATOM 25 C ASN A 2 2.076 -3.686 -4.196 1.00 32.31 C ATOM 26 O ASN A 2 3.213 -4.158 -4.190 1.00 41.12 O ATOM 27 CB ASN A 2 2.527 -1.923 -5.912 1.00 2.43 C ATOM 28 CG ASN A 2 2.145 -0.562 -6.462 1.00 34.21 C ATOM 29 OD1 ASN A 2 0.845 -0.302 -6.545 1.00 24.11 O flip ATOM 30 ND2 ASN A 2 3.007 0.245 -6.808 1.00 0.11 N flip ATOM 0 H ASN A 2 3.231 -0.927 -3.722 1.00 11.32 H new ATOM 0 HA ASN A 2 0.760 -2.078 -4.696 1.00 42.24 H new ATOM 0 HB2 ASN A 2 3.607 -1.966 -5.773 1.00 2.43 H new ATOM 0 HB3 ASN A 2 2.269 -2.692 -6.640 1.00 2.43 H new ATOM 0 HD21 ASN A 2 3.994 0.003 -6.727 1.00 0.11 H new ATOM 0 HD22 ASN A 2 2.734 1.156 -7.176 1.00 0.11 H new ATOM 37 N LYS A 3 0.999 -4.394 -3.873 1.00 33.13 N ATOM 38 CA LYS A 3 1.092 -5.797 -3.485 1.00 42.34 C ATOM 39 C LYS A 3 1.105 -6.701 -4.714 1.00 52.30 C ATOM 40 O LYS A 3 1.903 -7.634 -4.801 1.00 74.04 O ATOM 41 CB LYS A 3 -0.077 -6.174 -2.573 1.00 72.33 C ATOM 42 CG LYS A 3 -0.160 -5.334 -1.311 1.00 2.22 C ATOM 43 CD LYS A 3 0.834 -5.804 -0.262 1.00 1.10 C ATOM 44 CE LYS A 3 2.182 -5.117 -0.424 1.00 15.05 C ATOM 45 NZ LYS A 3 2.740 -4.677 0.885 1.00 42.01 N ATOM 0 H LYS A 3 0.050 -4.019 -3.872 1.00 33.13 H new ATOM 0 HA LYS A 3 2.027 -5.937 -2.943 1.00 42.34 H new ATOM 0 HB2 LYS A 3 -1.009 -6.071 -3.129 1.00 72.33 H new ATOM 0 HB3 LYS A 3 0.014 -7.224 -2.295 1.00 72.33 H new ATOM 0 HG2 LYS A 3 0.034 -4.289 -1.555 1.00 2.22 H new ATOM 0 HG3 LYS A 3 -1.170 -5.385 -0.905 1.00 2.22 H new ATOM 0 HD2 LYS A 3 0.438 -5.601 0.733 1.00 1.10 H new ATOM 0 HD3 LYS A 3 0.963 -6.884 -0.339 1.00 1.10 H new ATOM 0 HE2 LYS A 3 2.882 -5.799 -0.906 1.00 15.05 H new ATOM 0 HE3 LYS A 3 2.074 -4.254 -1.081 1.00 15.05 H new ATOM 0 HZ1 LYS A 3 3.659 -4.214 0.733 1.00 42.01 H new ATOM 0 HZ2 LYS A 3 2.084 -4.006 1.334 1.00 42.01 H new ATOM 0 HZ3 LYS A 3 2.867 -5.503 1.503 1.00 42.01 H new ATOM 59 N SER A 4 0.217 -6.417 -5.661 1.00 52.54 N ATOM 60 CA SER A 4 0.125 -7.206 -6.884 1.00 53.42 C ATOM 61 C SER A 4 0.348 -6.330 -8.114 1.00 21.33 C ATOM 62 O SER A 4 0.772 -6.813 -9.164 1.00 5.22 O ATOM 63 CB SER A 4 -1.241 -7.890 -6.973 1.00 24.32 C ATOM 64 OG SER A 4 -1.347 -8.940 -6.027 1.00 61.31 O ATOM 0 H SER A 4 -0.449 -5.647 -5.605 1.00 52.54 H new ATOM 0 HA SER A 4 0.904 -7.968 -6.855 1.00 53.42 H new ATOM 0 HB2 SER A 4 -2.030 -7.158 -6.799 1.00 24.32 H new ATOM 0 HB3 SER A 4 -1.389 -8.285 -7.978 1.00 24.32 H new ATOM 0 HG SER A 4 -2.229 -9.360 -6.102 1.00 61.31 H new ATOM 70 N ARG A 5 0.059 -5.041 -7.974 1.00 51.35 N ATOM 71 CA ARG A 5 0.226 -4.097 -9.073 1.00 65.23 C ATOM 72 C ARG A 5 1.645 -4.161 -9.633 1.00 54.10 C ATOM 73 O ARG A 5 1.875 -3.863 -10.805 1.00 53.50 O ATOM 74 CB ARG A 5 -0.085 -2.675 -8.604 1.00 43.22 C ATOM 75 CG ARG A 5 -1.569 -2.346 -8.601 1.00 4.54 C ATOM 76 CD ARG A 5 -1.997 -1.689 -9.904 1.00 23.12 C ATOM 77 NE ARG A 5 -2.495 -0.332 -9.695 1.00 60.23 N ATOM 78 CZ ARG A 5 -3.203 0.338 -10.598 1.00 64.31 C ATOM 79 NH1 ARG A 5 -3.494 -0.221 -11.765 1.00 21.14 N ATOM 80 NH2 ARG A 5 -3.621 1.569 -10.335 1.00 2.14 N ATOM 0 H ARG A 5 -0.292 -4.626 -7.111 1.00 51.35 H new ATOM 0 HA ARG A 5 -0.472 -4.372 -9.864 1.00 65.23 H new ATOM 0 HB2 ARG A 5 0.311 -2.539 -7.598 1.00 43.22 H new ATOM 0 HB3 ARG A 5 0.434 -1.967 -9.250 1.00 43.22 H new ATOM 0 HG2 ARG A 5 -2.145 -3.259 -8.446 1.00 4.54 H new ATOM 0 HG3 ARG A 5 -1.794 -1.682 -7.766 1.00 4.54 H new ATOM 0 HD2 ARG A 5 -1.152 -1.663 -10.592 1.00 23.12 H new ATOM 0 HD3 ARG A 5 -2.773 -2.291 -10.376 1.00 23.12 H new ATOM 0 HE ARG A 5 -2.288 0.126 -8.808 1.00 60.23 H new ATOM 0 HH11 ARG A 5 -3.174 -1.167 -11.971 1.00 21.14 H new ATOM 0 HH12 ARG A 5 -4.038 0.295 -12.456 1.00 21.14 H new ATOM 0 HH21 ARG A 5 -3.399 2.002 -9.439 1.00 2.14 H new ATOM 0 HH22 ARG A 5 -4.164 2.082 -11.029 1.00 2.14 H new ATOM 94 N VAL A 6 2.592 -4.551 -8.787 1.00 24.43 N ATOM 95 CA VAL A 6 3.988 -4.655 -9.196 1.00 52.24 C ATOM 96 C VAL A 6 4.159 -5.684 -10.308 1.00 42.54 C ATOM 97 O VAL A 6 5.179 -5.704 -10.997 1.00 53.13 O ATOM 98 CB VAL A 6 4.894 -5.040 -8.012 1.00 35.03 C ATOM 99 CG1 VAL A 6 6.359 -4.868 -8.381 1.00 51.54 C ATOM 100 CG2 VAL A 6 4.544 -4.213 -6.784 1.00 21.04 C ATOM 0 H VAL A 6 2.418 -4.800 -7.813 1.00 24.43 H new ATOM 0 HA VAL A 6 4.283 -3.673 -9.564 1.00 52.24 H new ATOM 0 HB VAL A 6 4.726 -6.091 -7.775 1.00 35.03 H new ATOM 0 HG11 VAL A 6 6.983 -5.145 -7.531 1.00 51.54 H new ATOM 0 HG12 VAL A 6 6.598 -5.508 -9.231 1.00 51.54 H new ATOM 0 HG13 VAL A 6 6.548 -3.828 -8.646 1.00 51.54 H new ATOM 0 HG21 VAL A 6 5.194 -4.498 -5.956 1.00 21.04 H new ATOM 0 HG22 VAL A 6 4.682 -3.155 -7.006 1.00 21.04 H new ATOM 0 HG23 VAL A 6 3.505 -4.393 -6.508 1.00 21.04 H new ATOM 110 N ALA A 7 3.154 -6.536 -10.478 1.00 61.41 N ATOM 111 CA ALA A 7 3.192 -7.567 -11.508 1.00 42.34 C ATOM 112 C ALA A 7 3.564 -6.975 -12.864 1.00 3.45 C ATOM 113 O ALA A 7 4.066 -7.677 -13.742 1.00 10.34 O ATOM 114 CB ALA A 7 1.851 -8.279 -11.592 1.00 75.31 C ATOM 0 H ALA A 7 2.303 -6.533 -9.916 1.00 61.41 H new ATOM 0 HA ALA A 7 3.959 -8.291 -11.234 1.00 42.34 H new ATOM 0 HB1 ALA A 7 1.894 -9.046 -12.365 1.00 75.31 H new ATOM 0 HB2 ALA A 7 1.625 -8.744 -10.632 1.00 75.31 H new ATOM 0 HB3 ALA A 7 1.071 -7.558 -11.839 1.00 75.31 H new ATOM 120 N ARG A 8 3.315 -5.679 -13.027 1.00 33.52 N ATOM 121 CA ARG A 8 3.622 -4.994 -14.276 1.00 40.22 C ATOM 122 C ARG A 8 5.047 -5.300 -14.728 1.00 1.51 C ATOM 123 O ARG A 8 5.363 -5.222 -15.914 1.00 43.23 O ATOM 124 CB ARG A 8 3.441 -3.484 -14.112 1.00 15.31 C ATOM 125 CG ARG A 8 4.031 -2.936 -12.823 1.00 0.01 C ATOM 126 CD ARG A 8 4.947 -1.752 -13.089 1.00 3.10 C ATOM 127 NE ARG A 8 4.215 -0.489 -13.117 1.00 1.40 N ATOM 128 CZ ARG A 8 3.837 0.166 -12.025 1.00 0.13 C ATOM 129 NH1 ARG A 8 4.121 -0.320 -10.825 1.00 21.55 N ATOM 130 NH2 ARG A 8 3.174 1.310 -12.132 1.00 12.32 N ATOM 0 H ARG A 8 2.902 -5.083 -12.310 1.00 33.52 H new ATOM 0 HA ARG A 8 2.932 -5.355 -15.038 1.00 40.22 H new ATOM 0 HB2 ARG A 8 3.905 -2.977 -14.958 1.00 15.31 H new ATOM 0 HB3 ARG A 8 2.377 -3.249 -14.144 1.00 15.31 H new ATOM 0 HG2 ARG A 8 3.226 -2.632 -12.154 1.00 0.01 H new ATOM 0 HG3 ARG A 8 4.589 -3.722 -12.314 1.00 0.01 H new ATOM 0 HD2 ARG A 8 5.716 -1.708 -12.318 1.00 3.10 H new ATOM 0 HD3 ARG A 8 5.458 -1.896 -14.041 1.00 3.10 H new ATOM 0 HE ARG A 8 3.981 -0.088 -14.025 1.00 1.40 H new ATOM 0 HH11 ARG A 8 4.631 -1.199 -10.738 1.00 21.55 H new ATOM 0 HH12 ARG A 8 3.830 0.185 -9.988 1.00 21.55 H new ATOM 0 HH21 ARG A 8 2.954 1.688 -13.054 1.00 12.32 H new ATOM 0 HH22 ARG A 8 2.884 1.812 -11.293 1.00 12.32 H new ATOM 144 N GLY A 9 5.904 -5.647 -13.772 1.00 72.23 N ATOM 145 CA GLY A 9 7.285 -5.959 -14.091 1.00 52.55 C ATOM 146 C GLY A 9 7.408 -6.932 -15.247 1.00 34.34 C ATOM 147 O GLY A 9 8.208 -6.726 -16.158 1.00 43.15 O ATOM 0 H GLY A 9 5.666 -5.718 -12.783 1.00 72.23 H new ATOM 0 HA2 GLY A 9 7.815 -5.039 -14.337 1.00 52.55 H new ATOM 0 HA3 GLY A 9 7.771 -6.381 -13.212 1.00 52.55 H new ATOM 151 N TRP A 10 6.614 -7.996 -15.208 1.00 20.53 N ATOM 152 CA TRP A 10 6.639 -9.007 -16.259 1.00 71.11 C ATOM 153 C TRP A 10 5.242 -9.238 -16.826 1.00 3.53 C ATOM 154 O TRP A 10 4.576 -8.299 -17.261 1.00 63.44 O ATOM 155 CB TRP A 10 7.207 -10.321 -15.719 1.00 12.40 C ATOM 156 CG TRP A 10 6.671 -10.689 -14.368 1.00 40.45 C ATOM 157 CD1 TRP A 10 5.785 -11.687 -14.083 1.00 35.42 C ATOM 158 CD2 TRP A 10 6.986 -10.060 -13.121 1.00 63.42 C ATOM 159 NE1 TRP A 10 5.530 -11.718 -12.733 1.00 13.11 N ATOM 160 CE2 TRP A 10 6.255 -10.731 -12.121 1.00 4.43 C ATOM 161 CE3 TRP A 10 7.816 -8.999 -12.752 1.00 4.33 C ATOM 162 CZ2 TRP A 10 6.330 -10.371 -10.778 1.00 22.13 C ATOM 163 CZ3 TRP A 10 7.889 -8.643 -11.418 1.00 63.04 C ATOM 164 CH2 TRP A 10 7.151 -9.328 -10.444 1.00 54.13 C ATOM 0 H TRP A 10 5.945 -8.181 -14.460 1.00 20.53 H new ATOM 0 HA TRP A 10 7.281 -8.644 -17.061 1.00 71.11 H new ATOM 0 HB2 TRP A 10 6.981 -11.122 -16.422 1.00 12.40 H new ATOM 0 HB3 TRP A 10 8.293 -10.243 -15.662 1.00 12.40 H new ATOM 0 HD1 TRP A 10 5.348 -12.354 -14.811 1.00 35.42 H new ATOM 0 HE1 TRP A 10 4.902 -12.371 -12.263 1.00 13.11 H new ATOM 0 HE3 TRP A 10 8.390 -8.466 -13.495 1.00 4.33 H new ATOM 0 HZ2 TRP A 10 5.760 -10.897 -10.026 1.00 22.13 H new ATOM 0 HZ3 TRP A 10 8.526 -7.823 -11.122 1.00 63.04 H new ATOM 0 HH2 TRP A 10 7.231 -9.027 -9.410 1.00 54.13 H new ATOM 175 N GLY A 11 4.804 -10.493 -16.817 1.00 1.14 N ATOM 176 CA GLY A 11 3.488 -10.823 -17.332 1.00 64.14 C ATOM 177 C GLY A 11 2.680 -11.663 -16.363 1.00 53.54 C ATOM 178 O GLY A 11 2.439 -11.252 -15.228 1.00 35.40 O ATOM 0 H GLY A 11 5.337 -11.287 -16.462 1.00 1.14 H new ATOM 0 HA2 GLY A 11 2.946 -9.903 -17.550 1.00 64.14 H new ATOM 0 HA3 GLY A 11 3.594 -11.362 -18.274 1.00 64.14 H new ATOM 182 N ARG A 12 2.258 -12.840 -16.812 1.00 62.33 N ATOM 183 CA ARG A 12 1.469 -13.738 -15.978 1.00 21.14 C ATOM 184 C ARG A 12 2.123 -15.114 -15.889 1.00 44.22 C ATOM 185 O ARG A 12 2.022 -15.798 -14.870 1.00 54.44 O ATOM 186 CB ARG A 12 0.050 -13.871 -16.534 1.00 63.21 C ATOM 187 CG ARG A 12 -0.006 -13.923 -18.052 1.00 51.51 C ATOM 188 CD ARG A 12 -0.277 -12.549 -18.646 1.00 62.23 C ATOM 189 NE ARG A 12 -1.629 -12.082 -18.352 1.00 22.15 N ATOM 190 CZ ARG A 12 -2.127 -10.939 -18.808 1.00 52.34 C ATOM 191 NH1 ARG A 12 -1.389 -10.150 -19.577 1.00 72.25 N ATOM 192 NH2 ARG A 12 -3.367 -10.582 -18.496 1.00 63.25 N ATOM 0 H ARG A 12 2.449 -13.194 -17.749 1.00 62.33 H new ATOM 0 HA ARG A 12 1.421 -13.312 -14.976 1.00 21.14 H new ATOM 0 HB2 ARG A 12 -0.406 -14.775 -16.131 1.00 63.21 H new ATOM 0 HB3 ARG A 12 -0.548 -13.029 -16.185 1.00 63.21 H new ATOM 0 HG2 ARG A 12 0.937 -14.309 -18.439 1.00 51.51 H new ATOM 0 HG3 ARG A 12 -0.786 -14.617 -18.365 1.00 51.51 H new ATOM 0 HD2 ARG A 12 0.447 -11.835 -18.253 1.00 62.23 H new ATOM 0 HD3 ARG A 12 -0.133 -12.586 -19.726 1.00 62.23 H new ATOM 0 HE ARG A 12 -2.223 -12.666 -17.764 1.00 22.15 H new ATOM 0 HH11 ARG A 12 -0.436 -10.421 -19.820 1.00 72.25 H new ATOM 0 HH12 ARG A 12 -1.774 -9.272 -19.926 1.00 72.25 H new ATOM 0 HH21 ARG A 12 -3.938 -11.186 -17.905 1.00 63.25 H new ATOM 0 HH22 ARG A 12 -3.748 -9.704 -18.847 1.00 63.25 H new ATOM 206 N LYS A 13 2.795 -15.514 -16.964 1.00 0.14 N ATOM 207 CA LYS A 13 3.467 -16.807 -17.009 1.00 21.03 C ATOM 208 C LYS A 13 4.327 -17.017 -15.767 1.00 2.25 C ATOM 209 O LYS A 13 4.582 -18.152 -15.361 1.00 41.51 O ATOM 210 CB LYS A 13 4.334 -16.911 -18.266 1.00 11.24 C ATOM 211 CG LYS A 13 4.973 -15.595 -18.674 1.00 53.23 C ATOM 212 CD LYS A 13 5.995 -15.791 -19.781 1.00 62.20 C ATOM 213 CE LYS A 13 5.417 -15.440 -21.143 1.00 53.31 C ATOM 214 NZ LYS A 13 6.348 -14.594 -21.940 1.00 1.22 N ATOM 0 H LYS A 13 2.888 -14.961 -17.816 1.00 0.14 H new ATOM 0 HA LYS A 13 2.703 -17.584 -17.036 1.00 21.03 H new ATOM 0 HB2 LYS A 13 5.118 -17.649 -18.096 1.00 11.24 H new ATOM 0 HB3 LYS A 13 3.722 -17.279 -19.090 1.00 11.24 H new ATOM 0 HG2 LYS A 13 4.201 -14.903 -19.009 1.00 53.23 H new ATOM 0 HG3 LYS A 13 5.455 -15.140 -17.809 1.00 53.23 H new ATOM 0 HD2 LYS A 13 6.869 -15.170 -19.585 1.00 62.20 H new ATOM 0 HD3 LYS A 13 6.334 -16.827 -19.785 1.00 62.20 H new ATOM 0 HE2 LYS A 13 5.199 -16.356 -21.692 1.00 53.31 H new ATOM 0 HE3 LYS A 13 4.471 -14.914 -21.012 1.00 53.31 H new ATOM 0 HZ1 LYS A 13 5.917 -14.377 -22.861 1.00 1.22 H new ATOM 0 HZ2 LYS A 13 6.536 -13.708 -21.428 1.00 1.22 H new ATOM 0 HZ3 LYS A 13 7.241 -15.105 -22.088 1.00 1.22 H new ATOM 228 N CYS A 14 4.770 -15.917 -15.167 1.00 31.54 N ATOM 229 CA CYS A 14 5.601 -15.982 -13.970 1.00 11.54 C ATOM 230 C CYS A 14 4.742 -16.145 -12.720 1.00 23.43 C ATOM 231 O CYS A 14 3.729 -15.470 -12.540 1.00 0.33 O ATOM 232 CB CYS A 14 6.459 -14.721 -13.852 1.00 25.44 C ATOM 233 SG CYS A 14 8.229 -15.048 -13.671 1.00 13.11 S ATOM 0 H CYS A 14 4.568 -14.971 -15.490 1.00 31.54 H new ATOM 0 HA CYS A 14 6.253 -16.851 -14.057 1.00 11.54 H new ATOM 0 HB2 CYS A 14 6.303 -14.104 -14.737 1.00 25.44 H new ATOM 0 HB3 CYS A 14 6.118 -14.141 -12.995 1.00 25.44 H new ATOM 0 HG CYS A 14 8.891 -13.936 -13.793 1.00 13.11 H new ATOM 239 N PRO A 15 5.154 -17.066 -11.835 1.00 43.41 N ATOM 240 CA PRO A 15 4.436 -17.341 -10.587 1.00 44.00 C ATOM 241 C PRO A 15 4.545 -16.192 -9.590 1.00 74.03 C ATOM 242 O PRO A 15 3.605 -15.913 -8.845 1.00 11.15 O ATOM 243 CB PRO A 15 5.137 -18.589 -10.043 1.00 14.31 C ATOM 244 CG PRO A 15 6.505 -18.541 -10.630 1.00 22.14 C ATOM 245 CD PRO A 15 6.353 -17.908 -11.985 1.00 10.32 C ATOM 0 HA PRO A 15 3.367 -17.473 -10.752 1.00 44.00 H new ATOM 0 HB2 PRO A 15 5.173 -18.580 -8.954 1.00 14.31 H new ATOM 0 HB3 PRO A 15 4.612 -19.498 -10.337 1.00 14.31 H new ATOM 0 HG2 PRO A 15 7.179 -17.959 -10.001 1.00 22.14 H new ATOM 0 HG3 PRO A 15 6.930 -19.542 -10.712 1.00 22.14 H new ATOM 0 HD2 PRO A 15 7.229 -17.317 -12.253 1.00 10.32 H new ATOM 0 HD3 PRO A 15 6.223 -18.657 -12.766 1.00 10.32 H new ATOM 253 N LEU A 16 5.695 -15.528 -9.583 1.00 23.34 N ATOM 254 CA LEU A 16 5.926 -14.408 -8.677 1.00 63.01 C ATOM 255 C LEU A 16 4.641 -13.618 -8.449 1.00 64.40 C ATOM 256 O LEU A 16 4.208 -13.433 -7.312 1.00 0.24 O ATOM 257 CB LEU A 16 7.011 -13.488 -9.239 1.00 50.44 C ATOM 258 CG LEU A 16 7.949 -14.110 -10.274 1.00 4.11 C ATOM 259 CD1 LEU A 16 8.845 -13.047 -10.890 1.00 42.50 C ATOM 260 CD2 LEU A 16 8.785 -15.213 -9.641 1.00 3.43 C ATOM 0 H LEU A 16 6.482 -15.745 -10.194 1.00 23.34 H new ATOM 0 HA LEU A 16 6.258 -14.809 -7.720 1.00 63.01 H new ATOM 0 HB2 LEU A 16 6.527 -12.622 -9.691 1.00 50.44 H new ATOM 0 HB3 LEU A 16 7.613 -13.119 -8.408 1.00 50.44 H new ATOM 0 HG LEU A 16 7.344 -14.549 -11.067 1.00 4.11 H new ATOM 0 HD11 LEU A 16 9.505 -13.509 -11.624 1.00 42.50 H new ATOM 0 HD12 LEU A 16 8.230 -12.292 -11.379 1.00 42.50 H new ATOM 0 HD13 LEU A 16 9.443 -12.578 -10.109 1.00 42.50 H new ATOM 0 HD21 LEU A 16 9.447 -15.644 -10.392 1.00 3.43 H new ATOM 0 HD22 LEU A 16 9.381 -14.797 -8.828 1.00 3.43 H new ATOM 0 HD23 LEU A 16 8.127 -15.988 -9.249 1.00 3.43 H new ATOM 272 N PHE A 17 4.035 -13.157 -9.538 1.00 21.30 N ATOM 273 CA PHE A 17 2.799 -12.389 -9.457 1.00 15.30 C ATOM 274 C PHE A 17 1.740 -12.961 -10.395 1.00 50.13 C ATOM 275 O PHE A 17 0.745 -12.305 -10.700 1.00 41.24 O ATOM 276 CB PHE A 17 3.062 -10.921 -9.801 1.00 72.33 C ATOM 277 CG PHE A 17 3.592 -10.120 -8.647 1.00 31.45 C ATOM 278 CD1 PHE A 17 2.954 -8.959 -8.241 1.00 21.22 C ATOM 279 CD2 PHE A 17 4.728 -10.529 -7.967 1.00 44.51 C ATOM 280 CE1 PHE A 17 3.439 -8.220 -7.178 1.00 61.03 C ATOM 281 CE2 PHE A 17 5.218 -9.794 -6.904 1.00 12.33 C ATOM 282 CZ PHE A 17 4.573 -8.637 -6.510 1.00 21.54 C ATOM 0 H PHE A 17 4.380 -13.302 -10.487 1.00 21.30 H new ATOM 0 HA PHE A 17 2.427 -12.454 -8.435 1.00 15.30 H new ATOM 0 HB2 PHE A 17 3.774 -10.871 -10.625 1.00 72.33 H new ATOM 0 HB3 PHE A 17 2.136 -10.467 -10.153 1.00 72.33 H new ATOM 0 HD1 PHE A 17 2.067 -8.627 -8.761 1.00 21.22 H new ATOM 0 HD2 PHE A 17 5.236 -11.432 -8.271 1.00 44.51 H new ATOM 0 HE1 PHE A 17 2.931 -7.318 -6.871 1.00 61.03 H new ATOM 0 HE2 PHE A 17 6.104 -10.124 -6.382 1.00 12.33 H new ATOM 0 HZ PHE A 17 4.955 -8.060 -5.681 1.00 21.54 H new ATOM 292 N GLY A 18 1.963 -14.190 -10.850 1.00 62.33 N ATOM 293 CA GLY A 18 1.021 -14.831 -11.750 1.00 4.33 C ATOM 294 C GLY A 18 0.852 -16.308 -11.456 1.00 64.20 C ATOM 295 O GLY A 18 0.911 -17.139 -12.363 1.00 3.43 O ATOM 0 H GLY A 18 2.779 -14.754 -10.612 1.00 62.33 H new ATOM 0 HA2 GLY A 18 0.054 -14.335 -11.672 1.00 4.33 H new ATOM 0 HA3 GLY A 18 1.362 -14.705 -12.778 1.00 4.33 H new TER 299 GLY A 18