USER MOD reduce.3.24.130724 H: found=0, std=0, add=145, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 143 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 ALA N :NH3+ 145:sc= 0.0512 (180deg=0) USER MOD Single : A 7 MET CE :methyl -173:sc= -2.97 (180deg=-3.11!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.050 0.575 -0.696 1.00 32.42 N ATOM 2 CA ALA A 1 2.262 0.196 -1.411 1.00 60.02 C ATOM 3 C ALA A 1 2.054 -1.093 -2.199 1.00 45.13 C ATOM 4 O ALA A 1 1.223 -1.926 -1.838 1.00 11.53 O ATOM 5 CB ALA A 1 3.422 0.041 -0.439 1.00 1.41 C ATOM 0 H1 ALA A 1 1.305 1.013 0.212 1.00 32.42 H new ATOM 0 H2 ALA A 1 0.508 1.254 -1.267 1.00 32.42 H new ATOM 0 H3 ALA A 1 0.471 -0.271 -0.522 1.00 32.42 H new ATOM 0 HA ALA A 1 2.500 0.990 -2.119 1.00 60.02 H new ATOM 0 HB1 ALA A 1 4.321 -0.242 -0.987 1.00 1.41 H new ATOM 0 HB2 ALA A 1 3.594 0.986 0.076 1.00 1.41 H new ATOM 0 HB3 ALA A 1 3.184 -0.732 0.291 1.00 1.41 H new ATOM 11 N ARG A 2 2.815 -1.250 -3.278 1.00 31.42 N ATOM 12 CA ARG A 2 2.712 -2.437 -4.118 1.00 64.41 C ATOM 13 C ARG A 2 4.062 -3.140 -4.233 1.00 31.30 C ATOM 14 O ARG A 2 5.114 -2.513 -4.105 1.00 53.12 O ATOM 15 CB ARG A 2 2.202 -2.060 -5.510 1.00 34.51 C ATOM 16 CG ARG A 2 0.969 -1.171 -5.486 1.00 43.02 C ATOM 17 CD ARG A 2 -0.256 -1.929 -4.999 1.00 63.13 C ATOM 18 NE ARG A 2 -1.425 -1.062 -4.881 1.00 42.11 N ATOM 19 CZ ARG A 2 -2.139 -0.645 -5.921 1.00 31.52 C ATOM 20 NH1 ARG A 2 -1.805 -1.015 -7.149 1.00 73.54 N ATOM 21 NH2 ARG A 2 -3.190 0.142 -5.732 1.00 51.34 N ATOM 0 H ARG A 2 3.509 -0.571 -3.590 1.00 31.42 H new ATOM 0 HA ARG A 2 2.003 -3.121 -3.652 1.00 64.41 H new ATOM 0 HB2 ARG A 2 2.997 -1.550 -6.053 1.00 34.51 H new ATOM 0 HB3 ARG A 2 1.972 -2.971 -6.063 1.00 34.51 H new ATOM 0 HG2 ARG A 2 1.150 -0.314 -4.837 1.00 43.02 H new ATOM 0 HG3 ARG A 2 0.782 -0.780 -6.486 1.00 43.02 H new ATOM 0 HD2 ARG A 2 -0.477 -2.743 -5.689 1.00 63.13 H new ATOM 0 HD3 ARG A 2 -0.041 -2.382 -4.031 1.00 63.13 H new ATOM 0 HE ARG A 2 -1.709 -0.760 -3.949 1.00 42.11 H new ATOM 0 HH11 ARG A 2 -0.998 -1.621 -7.297 1.00 73.54 H new ATOM 0 HH12 ARG A 2 -2.355 -0.694 -7.946 1.00 73.54 H new ATOM 0 HH21 ARG A 2 -3.450 0.427 -4.788 1.00 51.34 H new ATOM 0 HH22 ARG A 2 -3.738 0.462 -6.531 1.00 51.34 H new ATOM 35 N CYS A 3 4.024 -4.446 -4.474 1.00 61.53 N ATOM 36 CA CYS A 3 5.243 -5.236 -4.605 1.00 53.15 C ATOM 37 C CYS A 3 6.039 -4.807 -5.835 1.00 0.05 C ATOM 38 O CYS A 3 5.491 -4.679 -6.930 1.00 12.23 O ATOM 39 CB CYS A 3 4.903 -6.725 -4.698 1.00 42.23 C ATOM 40 SG CYS A 3 6.357 -7.810 -4.864 1.00 70.01 S ATOM 0 H CYS A 3 3.162 -4.980 -4.583 1.00 61.53 H new ATOM 0 HA CYS A 3 5.855 -5.064 -3.719 1.00 53.15 H new ATOM 0 HB2 CYS A 3 4.346 -7.016 -3.808 1.00 42.23 H new ATOM 0 HB3 CYS A 3 4.245 -6.884 -5.552 1.00 42.23 H new ATOM 45 N CYS A 4 7.336 -4.587 -5.645 1.00 53.32 N ATOM 46 CA CYS A 4 8.209 -4.172 -6.737 1.00 32.15 C ATOM 47 C CYS A 4 9.036 -5.348 -7.248 1.00 5.24 C ATOM 48 O CYS A 4 9.323 -5.447 -8.441 1.00 60.45 O ATOM 49 CB CYS A 4 9.135 -3.044 -6.277 1.00 34.24 C ATOM 50 SG CYS A 4 9.535 -1.833 -7.578 1.00 33.45 S ATOM 0 H CYS A 4 7.805 -4.689 -4.745 1.00 53.32 H new ATOM 0 HA CYS A 4 7.583 -3.809 -7.552 1.00 32.15 H new ATOM 0 HB2 CYS A 4 8.668 -2.523 -5.442 1.00 34.24 H new ATOM 0 HB3 CYS A 4 10.062 -3.479 -5.903 1.00 34.24 H new ATOM 55 N LEU A 5 9.417 -6.236 -6.336 1.00 64.24 N ATOM 56 CA LEU A 5 10.212 -7.406 -6.694 1.00 21.22 C ATOM 57 C LEU A 5 9.943 -8.561 -5.734 1.00 71.14 C ATOM 58 O LEU A 5 10.323 -8.512 -4.564 1.00 52.44 O ATOM 59 CB LEU A 5 11.701 -7.058 -6.685 1.00 45.42 C ATOM 60 CG LEU A 5 12.598 -7.921 -7.573 1.00 40.03 C ATOM 61 CD1 LEU A 5 13.845 -7.152 -7.981 1.00 41.01 C ATOM 62 CD2 LEU A 5 12.974 -9.210 -6.858 1.00 64.42 C ATOM 0 H LEU A 5 9.189 -6.168 -5.344 1.00 64.24 H new ATOM 0 HA LEU A 5 9.924 -7.717 -7.698 1.00 21.22 H new ATOM 0 HB2 LEU A 5 11.812 -6.018 -6.992 1.00 45.42 H new ATOM 0 HB3 LEU A 5 12.064 -7.128 -5.660 1.00 45.42 H new ATOM 0 HG LEU A 5 12.044 -8.178 -8.476 1.00 40.03 H new ATOM 0 HD11 LEU A 5 14.471 -7.782 -8.612 1.00 41.01 H new ATOM 0 HD12 LEU A 5 13.557 -6.258 -8.533 1.00 41.01 H new ATOM 0 HD13 LEU A 5 14.403 -6.864 -7.090 1.00 41.01 H new ATOM 0 HD21 LEU A 5 13.612 -9.812 -7.505 1.00 64.42 H new ATOM 0 HD22 LEU A 5 13.509 -8.973 -5.938 1.00 64.42 H new ATOM 0 HD23 LEU A 5 12.070 -9.770 -6.618 1.00 64.42 H new ATOM 74 N VAL A 6 9.287 -9.602 -6.238 1.00 53.52 N ATOM 75 CA VAL A 6 8.969 -10.771 -5.427 1.00 45.12 C ATOM 76 C VAL A 6 9.963 -11.900 -5.678 1.00 41.42 C ATOM 77 O VAL A 6 10.486 -12.046 -6.783 1.00 0.54 O ATOM 78 CB VAL A 6 7.545 -11.283 -5.713 1.00 1.40 C ATOM 79 CG1 VAL A 6 7.408 -11.695 -7.171 1.00 1.13 C ATOM 80 CG2 VAL A 6 7.200 -12.440 -4.788 1.00 53.02 C ATOM 0 H VAL A 6 8.966 -9.659 -7.204 1.00 53.52 H new ATOM 0 HA VAL A 6 9.032 -10.459 -4.384 1.00 45.12 H new ATOM 0 HB VAL A 6 6.841 -10.473 -5.522 1.00 1.40 H new ATOM 0 HG11 VAL A 6 6.395 -12.054 -7.354 1.00 1.13 H new ATOM 0 HG12 VAL A 6 7.610 -10.837 -7.812 1.00 1.13 H new ATOM 0 HG13 VAL A 6 8.120 -12.490 -7.393 1.00 1.13 H new ATOM 0 HG21 VAL A 6 6.190 -12.790 -5.004 1.00 53.02 H new ATOM 0 HG22 VAL A 6 7.907 -13.254 -4.945 1.00 53.02 H new ATOM 0 HG23 VAL A 6 7.255 -12.106 -3.752 1.00 53.02 H new ATOM 90 N MET A 7 10.218 -12.696 -4.646 1.00 24.35 N ATOM 91 CA MET A 7 11.149 -13.814 -4.755 1.00 34.11 C ATOM 92 C MET A 7 10.398 -15.140 -4.836 1.00 44.35 C ATOM 93 O MET A 7 9.500 -15.422 -4.043 1.00 23.10 O ATOM 94 CB MET A 7 12.105 -13.828 -3.561 1.00 34.44 C ATOM 95 CG MET A 7 11.398 -13.918 -2.218 1.00 2.54 C ATOM 96 SD MET A 7 12.450 -13.409 -0.844 1.00 50.44 S ATOM 97 CE MET A 7 13.315 -14.938 -0.496 1.00 1.32 C ATOM 0 H MET A 7 9.794 -12.589 -3.725 1.00 24.35 H new ATOM 0 HA MET A 7 11.726 -13.686 -5.671 1.00 34.11 H new ATOM 0 HB2 MET A 7 12.786 -14.673 -3.661 1.00 34.44 H new ATOM 0 HB3 MET A 7 12.713 -12.924 -3.582 1.00 34.44 H new ATOM 0 HG2 MET A 7 10.506 -13.292 -2.239 1.00 2.54 H new ATOM 0 HG3 MET A 7 11.065 -14.943 -2.055 1.00 2.54 H new ATOM 0 HE1 MET A 7 13.912 -14.821 0.409 1.00 1.32 H new ATOM 0 HE2 MET A 7 12.592 -15.741 -0.352 1.00 1.32 H new ATOM 0 HE3 MET A 7 13.969 -15.185 -1.332 1.00 1.32 H new ATOM 107 N PRO A 8 10.773 -15.973 -5.818 1.00 60.41 N ATOM 108 CA PRO A 8 10.148 -17.283 -6.026 1.00 60.01 C ATOM 109 C PRO A 8 10.495 -18.273 -4.919 1.00 71.15 C ATOM 110 O PRO A 8 9.901 -19.347 -4.825 1.00 61.43 O ATOM 111 CB PRO A 8 10.734 -17.747 -7.362 1.00 34.40 C ATOM 112 CG PRO A 8 12.035 -17.031 -7.474 1.00 61.34 C ATOM 113 CD PRO A 8 11.836 -15.702 -6.800 1.00 60.04 C ATOM 0 HA PRO A 8 9.060 -17.221 -6.021 1.00 60.01 H new ATOM 0 HB2 PRO A 8 10.874 -18.828 -7.379 1.00 34.40 H new ATOM 0 HB3 PRO A 8 10.073 -17.499 -8.192 1.00 34.40 H new ATOM 0 HG2 PRO A 8 12.834 -17.596 -6.994 1.00 61.34 H new ATOM 0 HG3 PRO A 8 12.320 -16.900 -8.518 1.00 61.34 H new ATOM 0 HD2 PRO A 8 12.750 -15.355 -6.317 1.00 60.04 H new ATOM 0 HD3 PRO A 8 11.539 -14.931 -7.511 1.00 60.04 H new ATOM 121 N VAL A 9 11.460 -17.905 -4.083 1.00 11.51 N ATOM 122 CA VAL A 9 11.885 -18.760 -2.981 1.00 53.13 C ATOM 123 C VAL A 9 11.307 -18.277 -1.656 1.00 10.42 C ATOM 124 O VAL A 9 11.035 -17.091 -1.464 1.00 24.20 O ATOM 125 CB VAL A 9 13.420 -18.812 -2.871 1.00 1.11 C ATOM 126 CG1 VAL A 9 14.040 -19.170 -4.213 1.00 23.01 C ATOM 127 CG2 VAL A 9 13.962 -17.485 -2.361 1.00 24.43 C ATOM 0 H VAL A 9 11.963 -17.020 -4.148 1.00 11.51 H new ATOM 0 HA VAL A 9 11.510 -19.761 -3.194 1.00 53.13 H new ATOM 0 HB VAL A 9 13.690 -19.588 -2.155 1.00 1.11 H new ATOM 0 HG11 VAL A 9 15.125 -19.202 -4.116 1.00 23.01 H new ATOM 0 HG12 VAL A 9 13.676 -20.146 -4.533 1.00 23.01 H new ATOM 0 HG13 VAL A 9 13.764 -18.419 -4.953 1.00 23.01 H new ATOM 0 HG21 VAL A 9 15.048 -17.539 -2.289 1.00 24.43 H new ATOM 0 HG22 VAL A 9 13.683 -16.689 -3.051 1.00 24.43 H new ATOM 0 HG23 VAL A 9 13.543 -17.275 -1.377 1.00 24.43 H new ATOM 137 N PRO A 10 11.114 -19.215 -0.717 1.00 62.11 N ATOM 138 CA PRO A 10 10.568 -18.909 0.608 1.00 14.41 C ATOM 139 C PRO A 10 11.543 -18.110 1.467 1.00 75.41 C ATOM 140 O PRO A 10 12.717 -18.456 1.599 1.00 12.35 O ATOM 141 CB PRO A 10 10.324 -20.291 1.220 1.00 40.44 C ATOM 142 CG PRO A 10 11.284 -21.189 0.520 1.00 63.13 C ATOM 143 CD PRO A 10 11.415 -20.648 -0.877 1.00 45.40 C ATOM 0 HA PRO A 10 9.672 -18.291 0.546 1.00 14.41 H new ATOM 0 HB2 PRO A 10 10.500 -20.284 2.296 1.00 40.44 H new ATOM 0 HB3 PRO A 10 9.295 -20.616 1.067 1.00 40.44 H new ATOM 0 HG2 PRO A 10 12.249 -21.199 1.027 1.00 63.13 H new ATOM 0 HG3 PRO A 10 10.920 -22.216 0.508 1.00 63.13 H new ATOM 0 HD2 PRO A 10 12.417 -20.806 -1.277 1.00 45.40 H new ATOM 0 HD3 PRO A 10 10.718 -21.131 -1.562 1.00 45.40 H new ATOM 151 N PRO A 11 11.047 -17.017 2.065 1.00 20.14 N ATOM 152 CA PRO A 11 9.651 -16.596 1.914 1.00 1.04 C ATOM 153 C PRO A 11 9.349 -16.084 0.510 1.00 33.03 C ATOM 154 O PRO A 11 10.095 -15.274 -0.040 1.00 52.10 O ATOM 155 CB PRO A 11 9.509 -15.466 2.938 1.00 73.44 C ATOM 156 CG PRO A 11 10.889 -14.933 3.107 1.00 1.50 C ATOM 157 CD PRO A 11 11.812 -16.108 2.935 1.00 15.43 C ATOM 0 HA PRO A 11 8.957 -17.421 2.071 1.00 1.04 H new ATOM 0 HB2 PRO A 11 8.827 -14.693 2.583 1.00 73.44 H new ATOM 0 HB3 PRO A 11 9.109 -15.835 3.882 1.00 73.44 H new ATOM 0 HG2 PRO A 11 11.101 -14.159 2.369 1.00 1.50 H new ATOM 0 HG3 PRO A 11 11.014 -14.479 4.090 1.00 1.50 H new ATOM 0 HD2 PRO A 11 12.756 -15.814 2.477 1.00 15.43 H new ATOM 0 HD3 PRO A 11 12.052 -16.574 3.891 1.00 15.43 H new ATOM 165 N PHE A 12 8.250 -16.561 -0.065 1.00 33.34 N ATOM 166 CA PHE A 12 7.849 -16.152 -1.406 1.00 10.24 C ATOM 167 C PHE A 12 7.362 -14.706 -1.410 1.00 14.21 C ATOM 168 O PHE A 12 7.052 -14.147 -2.462 1.00 34.33 O ATOM 169 CB PHE A 12 6.749 -17.074 -1.936 1.00 63.12 C ATOM 170 CG PHE A 12 7.097 -18.533 -1.851 1.00 4.32 C ATOM 171 CD1 PHE A 12 7.758 -19.163 -2.893 1.00 31.00 C ATOM 172 CD2 PHE A 12 6.763 -19.274 -0.729 1.00 5.44 C ATOM 173 CE1 PHE A 12 8.080 -20.505 -2.818 1.00 20.15 C ATOM 174 CE2 PHE A 12 7.083 -20.616 -0.647 1.00 44.33 C ATOM 175 CZ PHE A 12 7.741 -21.232 -1.693 1.00 63.55 C ATOM 0 H PHE A 12 7.621 -17.231 0.377 1.00 33.34 H new ATOM 0 HA PHE A 12 8.720 -16.226 -2.057 1.00 10.24 H new ATOM 0 HB2 PHE A 12 5.833 -16.894 -1.374 1.00 63.12 H new ATOM 0 HB3 PHE A 12 6.541 -16.818 -2.975 1.00 63.12 H new ATOM 0 HD1 PHE A 12 8.025 -18.599 -3.774 1.00 31.00 H new ATOM 0 HD2 PHE A 12 6.247 -18.797 0.091 1.00 5.44 H new ATOM 0 HE1 PHE A 12 8.596 -20.984 -3.637 1.00 20.15 H new ATOM 0 HE2 PHE A 12 6.819 -21.182 0.234 1.00 44.33 H new ATOM 0 HZ PHE A 12 7.990 -22.281 -1.632 1.00 63.55 H new ATOM 185 N ALA A 13 7.296 -14.106 -0.226 1.00 23.23 N ATOM 186 CA ALA A 13 6.848 -12.726 -0.092 1.00 44.41 C ATOM 187 C ALA A 13 7.675 -11.793 -0.971 1.00 10.12 C ATOM 188 O ALA A 13 8.569 -12.234 -1.693 1.00 64.11 O ATOM 189 CB ALA A 13 6.921 -12.286 1.363 1.00 51.45 C ATOM 0 H ALA A 13 7.547 -14.555 0.655 1.00 23.23 H new ATOM 0 HA ALA A 13 5.811 -12.672 -0.425 1.00 44.41 H new ATOM 0 HB1 ALA A 13 6.583 -11.253 1.448 1.00 51.45 H new ATOM 0 HB2 ALA A 13 6.282 -12.928 1.970 1.00 51.45 H new ATOM 0 HB3 ALA A 13 7.950 -12.362 1.715 1.00 51.45 H new ATOM 195 N CYS A 14 7.370 -10.501 -0.905 1.00 61.22 N ATOM 196 CA CYS A 14 8.084 -9.505 -1.696 1.00 33.45 C ATOM 197 C CYS A 14 9.356 -9.055 -0.983 1.00 14.12 C ATOM 198 O CYS A 14 9.415 -9.027 0.247 1.00 52.14 O ATOM 199 CB CYS A 14 7.183 -8.299 -1.967 1.00 44.41 C ATOM 200 SG CYS A 14 7.739 -7.253 -3.351 1.00 43.22 S ATOM 0 H CYS A 14 6.633 -10.119 -0.312 1.00 61.22 H new ATOM 0 HA CYS A 14 8.363 -9.962 -2.645 1.00 33.45 H new ATOM 0 HB2 CYS A 14 6.173 -8.653 -2.175 1.00 44.41 H new ATOM 0 HB3 CYS A 14 7.128 -7.690 -1.065 1.00 44.41 H new ATOM 205 N VAL A 15 10.372 -8.703 -1.764 1.00 11.41 N ATOM 206 CA VAL A 15 11.642 -8.252 -1.209 1.00 4.15 C ATOM 207 C VAL A 15 11.727 -6.730 -1.193 1.00 55.34 C ATOM 208 O VAL A 15 12.190 -6.132 -0.222 1.00 50.21 O ATOM 209 CB VAL A 15 12.834 -8.813 -2.006 1.00 63.05 C ATOM 210 CG1 VAL A 15 14.145 -8.498 -1.301 1.00 72.24 C ATOM 211 CG2 VAL A 15 12.678 -10.312 -2.214 1.00 13.10 C ATOM 0 H VAL A 15 10.340 -8.722 -2.783 1.00 11.41 H new ATOM 0 HA VAL A 15 11.690 -8.626 -0.186 1.00 4.15 H new ATOM 0 HB VAL A 15 12.851 -8.333 -2.985 1.00 63.05 H new ATOM 0 HG11 VAL A 15 14.976 -8.903 -1.879 1.00 72.24 H new ATOM 0 HG12 VAL A 15 14.259 -7.418 -1.210 1.00 72.24 H new ATOM 0 HG13 VAL A 15 14.141 -8.948 -0.308 1.00 72.24 H new ATOM 0 HG21 VAL A 15 13.529 -10.691 -2.779 1.00 13.10 H new ATOM 0 HG22 VAL A 15 12.634 -10.811 -1.246 1.00 13.10 H new ATOM 0 HG23 VAL A 15 11.759 -10.509 -2.766 1.00 13.10 H new ATOM 221 N LYS A 16 11.275 -6.107 -2.277 1.00 34.03 N ATOM 222 CA LYS A 16 11.296 -4.653 -2.389 1.00 63.42 C ATOM 223 C LYS A 16 9.912 -4.114 -2.736 1.00 44.03 C ATOM 224 O LYS A 16 9.336 -4.470 -3.765 1.00 5.42 O ATOM 225 CB LYS A 16 12.306 -4.219 -3.453 1.00 44.34 C ATOM 226 CG LYS A 16 13.363 -3.260 -2.933 1.00 43.11 C ATOM 227 CD LYS A 16 12.880 -1.820 -2.978 1.00 4.11 C ATOM 228 CE LYS A 16 13.095 -1.203 -4.351 1.00 51.44 C ATOM 229 NZ LYS A 16 13.110 0.285 -4.294 1.00 41.44 N ATOM 0 H LYS A 16 10.890 -6.587 -3.090 1.00 34.03 H new ATOM 0 HA LYS A 16 11.594 -4.243 -1.424 1.00 63.42 H new ATOM 0 HB2 LYS A 16 12.798 -5.104 -3.858 1.00 44.34 H new ATOM 0 HB3 LYS A 16 11.772 -3.746 -4.277 1.00 44.34 H new ATOM 0 HG2 LYS A 16 13.624 -3.525 -1.908 1.00 43.11 H new ATOM 0 HG3 LYS A 16 14.270 -3.359 -3.529 1.00 43.11 H new ATOM 0 HD2 LYS A 16 11.821 -1.782 -2.723 1.00 4.11 H new ATOM 0 HD3 LYS A 16 13.410 -1.234 -2.227 1.00 4.11 H new ATOM 0 HE2 LYS A 16 14.037 -1.560 -4.766 1.00 51.44 H new ATOM 0 HE3 LYS A 16 12.305 -1.533 -5.025 1.00 51.44 H new ATOM 0 HZ1 LYS A 16 13.259 0.668 -5.250 1.00 41.44 H new ATOM 0 HZ2 LYS A 16 12.201 0.627 -3.922 1.00 41.44 H new ATOM 0 HZ3 LYS A 16 13.880 0.601 -3.671 1.00 41.44 H new ATOM 243 N PHE A 17 9.384 -3.253 -1.873 1.00 4.31 N ATOM 244 CA PHE A 17 8.068 -2.664 -2.089 1.00 10.41 C ATOM 245 C PHE A 17 8.188 -1.282 -2.726 1.00 22.31 C ATOM 246 O PHE A 17 8.954 -0.437 -2.263 1.00 2.34 O ATOM 247 CB PHE A 17 7.308 -2.563 -0.765 1.00 14.30 C ATOM 248 CG PHE A 17 6.535 -3.804 -0.421 1.00 70.03 C ATOM 249 CD1 PHE A 17 5.349 -4.101 -1.074 1.00 3.21 C ATOM 250 CD2 PHE A 17 6.995 -4.674 0.554 1.00 74.42 C ATOM 251 CE1 PHE A 17 4.636 -5.242 -0.759 1.00 1.01 C ATOM 252 CE2 PHE A 17 6.286 -5.817 0.873 1.00 71.42 C ATOM 253 CZ PHE A 17 5.106 -6.102 0.215 1.00 55.03 C ATOM 0 H PHE A 17 9.847 -2.948 -1.017 1.00 4.31 H new ATOM 0 HA PHE A 17 7.515 -3.312 -2.769 1.00 10.41 H new ATOM 0 HB2 PHE A 17 8.016 -2.352 0.036 1.00 14.30 H new ATOM 0 HB3 PHE A 17 6.621 -1.718 -0.813 1.00 14.30 H new ATOM 0 HD1 PHE A 17 4.978 -3.433 -1.837 1.00 3.21 H new ATOM 0 HD2 PHE A 17 7.918 -4.457 1.071 1.00 74.42 H new ATOM 0 HE1 PHE A 17 3.712 -5.461 -1.274 1.00 1.01 H new ATOM 0 HE2 PHE A 17 6.655 -6.486 1.636 1.00 71.42 H new ATOM 0 HZ PHE A 17 4.551 -6.995 0.461 1.00 55.03 H new ATOM 263 N CYS A 18 7.426 -1.061 -3.792 1.00 2.43 N ATOM 264 CA CYS A 18 7.446 0.216 -4.495 1.00 4.54 C ATOM 265 C CYS A 18 6.446 1.192 -3.880 1.00 23.51 C ATOM 266 O CYS A 18 5.282 0.853 -3.671 1.00 34.44 O ATOM 267 CB CYS A 18 7.130 0.011 -5.977 1.00 41.44 C ATOM 268 SG CYS A 18 8.603 -0.134 -7.039 1.00 24.22 S ATOM 0 H CYS A 18 6.787 -1.750 -4.188 1.00 2.43 H new ATOM 0 HA CYS A 18 8.446 0.639 -4.399 1.00 4.54 H new ATOM 0 HB2 CYS A 18 6.526 -0.889 -6.087 1.00 41.44 H new ATOM 0 HB3 CYS A 18 6.524 0.847 -6.327 1.00 41.44 H new ATOM 273 N SER A 19 6.910 2.404 -3.593 1.00 71.15 N ATOM 274 CA SER A 19 6.058 3.427 -3.000 1.00 12.53 C ATOM 275 C SER A 19 5.379 2.904 -1.737 1.00 44.33 C ATOM 276 O SER A 19 4.374 3.452 -1.289 1.00 10.44 O ATOM 277 CB SER A 19 5.002 3.889 -4.006 1.00 72.30 C ATOM 278 OG SER A 19 5.561 4.772 -4.963 1.00 13.01 O ATOM 0 H SER A 19 7.871 2.701 -3.762 1.00 71.15 H new ATOM 0 HA SER A 19 6.687 4.275 -2.729 1.00 12.53 H new ATOM 0 HB2 SER A 19 4.574 3.024 -4.512 1.00 72.30 H new ATOM 0 HB3 SER A 19 4.187 4.386 -3.480 1.00 72.30 H new ATOM 0 HG SER A 19 4.866 5.051 -5.595 1.00 13.01 H new TER 284 SER A 19