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+ -115:sc= 0.115 (180deg=0) USER MOD Single : A 7 MET CE :methyl -173:sc= -2.93 (180deg=-3.32) 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 1.329 0.000 0.000 1.00 0.00 N ATOM 2 CA ALA A 1 2.093 -0.001 -1.241 1.00 71.14 C ATOM 3 C ALA A 1 1.865 -1.289 -2.025 1.00 22.30 C ATOM 4 O ALA A 1 1.090 -2.151 -1.610 1.00 1.15 O ATOM 5 CB ALA A 1 3.574 0.187 -0.950 1.00 23.44 C ATOM 0 H1 ALA A 1 0.613 0.753 -0.034 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.859 -0.920 0.119 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.970 0.168 0.802 1.00 0.00 H new ATOM 0 HA ALA A 1 1.746 0.832 -1.852 1.00 71.14 H new ATOM 0 HB1 ALA A 1 4.132 0.184 -1.886 1.00 23.44 H new ATOM 0 HB2 ALA A 1 3.727 1.138 -0.440 1.00 23.44 H new ATOM 0 HB3 ALA A 1 3.926 -0.626 -0.315 1.00 23.44 H new ATOM 11 N ARG A 2 2.545 -1.414 -3.160 1.00 54.24 N ATOM 12 CA ARG A 2 2.414 -2.596 -4.003 1.00 24.41 C ATOM 13 C ARG A 2 3.768 -3.269 -4.208 1.00 64.34 C ATOM 14 O ARG A 2 4.793 -2.599 -4.339 1.00 63.32 O ATOM 15 CB ARG A 2 1.809 -2.220 -5.357 1.00 21.34 C ATOM 16 CG ARG A 2 0.620 -1.280 -5.252 1.00 12.33 C ATOM 17 CD ARG A 2 0.136 -0.839 -6.624 1.00 54.32 C ATOM 18 NE ARG A 2 -1.260 -0.410 -6.600 1.00 51.44 N ATOM 19 CZ ARG A 2 -2.288 -1.251 -6.583 1.00 24.33 C ATOM 20 NH1 ARG A 2 -2.077 -2.560 -6.586 1.00 24.34 N ATOM 21 NH2 ARG A 2 -3.529 -0.784 -6.561 1.00 73.14 N ATOM 0 H ARG A 2 3.192 -0.711 -3.517 1.00 54.24 H new ATOM 0 HA ARG A 2 1.750 -3.299 -3.500 1.00 24.41 H new ATOM 0 HB2 ARG A 2 2.578 -1.752 -5.972 1.00 21.34 H new ATOM 0 HB3 ARG A 2 1.498 -3.129 -5.872 1.00 21.34 H new ATOM 0 HG2 ARG A 2 -0.192 -1.777 -4.721 1.00 12.33 H new ATOM 0 HG3 ARG A 2 0.897 -0.405 -4.664 1.00 12.33 H new ATOM 0 HD2 ARG A 2 0.761 -0.021 -6.983 1.00 54.32 H new ATOM 0 HD3 ARG A 2 0.251 -1.661 -7.330 1.00 54.32 H new ATOM 0 HE ARG A 2 -1.456 0.591 -6.596 1.00 51.44 H new ATOM 0 HH11 ARG A 2 -1.124 -2.923 -6.601 1.00 24.34 H new ATOM 0 HH12 ARG A 2 -2.868 -3.204 -6.573 1.00 24.34 H new ATOM 0 HH21 ARG A 2 -3.695 0.222 -6.557 1.00 73.14 H new ATOM 0 HH22 ARG A 2 -4.317 -1.431 -6.548 1.00 73.14 H new ATOM 35 N CYS A 3 3.765 -4.598 -4.235 1.00 41.23 N ATOM 36 CA CYS A 3 4.992 -5.362 -4.424 1.00 30.43 C ATOM 37 C CYS A 3 5.733 -4.902 -5.676 1.00 32.40 C ATOM 38 O CYS A 3 5.131 -4.717 -6.734 1.00 72.21 O ATOM 39 CB CYS A 3 4.676 -6.856 -4.524 1.00 64.12 C ATOM 40 SG CYS A 3 6.145 -7.914 -4.735 1.00 13.35 S ATOM 0 H CYS A 3 2.926 -5.168 -4.128 1.00 41.23 H new ATOM 0 HA CYS A 3 5.634 -5.190 -3.560 1.00 30.43 H new ATOM 0 HB2 CYS A 3 4.145 -7.165 -3.624 1.00 64.12 H new ATOM 0 HB3 CYS A 3 4.001 -7.018 -5.364 1.00 64.12 H new ATOM 45 N CYS A 4 7.043 -4.720 -5.548 1.00 52.02 N ATOM 46 CA CYS A 4 7.867 -4.282 -6.668 1.00 1.32 C ATOM 47 C CYS A 4 8.693 -5.439 -7.221 1.00 62.41 C ATOM 48 O CYS A 4 8.869 -5.568 -8.433 1.00 51.45 O ATOM 49 CB CYS A 4 8.792 -3.143 -6.233 1.00 31.25 C ATOM 50 SG CYS A 4 9.104 -1.902 -7.529 1.00 15.44 S ATOM 0 H CYS A 4 7.557 -4.869 -4.680 1.00 52.02 H new ATOM 0 HA CYS A 4 7.204 -3.923 -7.455 1.00 1.32 H new ATOM 0 HB2 CYS A 4 8.356 -2.646 -5.367 1.00 31.25 H new ATOM 0 HB3 CYS A 4 9.744 -3.565 -5.912 1.00 31.25 H new ATOM 55 N LEU A 5 9.198 -6.280 -6.325 1.00 13.03 N ATOM 56 CA LEU A 5 10.005 -7.428 -6.722 1.00 63.00 C ATOM 57 C LEU A 5 9.802 -8.595 -5.761 1.00 62.34 C ATOM 58 O LEU A 5 10.270 -8.565 -4.623 1.00 42.01 O ATOM 59 CB LEU A 5 11.485 -7.044 -6.770 1.00 1.52 C ATOM 60 CG LEU A 5 12.332 -7.762 -7.821 1.00 54.24 C ATOM 61 CD1 LEU A 5 12.166 -7.102 -9.181 1.00 43.34 C ATOM 62 CD2 LEU A 5 13.796 -7.776 -7.408 1.00 61.40 C ATOM 0 H LEU A 5 9.063 -6.188 -5.318 1.00 13.03 H new ATOM 0 HA LEU A 5 9.684 -7.740 -7.716 1.00 63.00 H new ATOM 0 HB2 LEU A 5 11.555 -5.971 -6.947 1.00 1.52 H new ATOM 0 HB3 LEU A 5 11.921 -7.234 -5.789 1.00 1.52 H new ATOM 0 HG LEU A 5 11.987 -8.793 -7.896 1.00 54.24 H new ATOM 0 HD11 LEU A 5 12.776 -7.626 -9.917 1.00 43.34 H new ATOM 0 HD12 LEU A 5 11.119 -7.145 -9.481 1.00 43.34 H new ATOM 0 HD13 LEU A 5 12.484 -6.061 -9.122 1.00 43.34 H new ATOM 0 HD21 LEU A 5 14.384 -8.291 -8.168 1.00 61.40 H new ATOM 0 HD22 LEU A 5 14.155 -6.752 -7.304 1.00 61.40 H new ATOM 0 HD23 LEU A 5 13.900 -8.295 -6.455 1.00 61.40 H new ATOM 74 N VAL A 6 9.103 -9.625 -6.229 1.00 12.35 N ATOM 75 CA VAL A 6 8.841 -10.804 -5.412 1.00 75.13 C ATOM 76 C VAL A 6 9.849 -11.910 -5.704 1.00 51.41 C ATOM 77 O VAL A 6 10.326 -12.047 -6.830 1.00 43.30 O ATOM 78 CB VAL A 6 7.418 -11.346 -5.650 1.00 4.25 C ATOM 79 CG1 VAL A 6 7.237 -11.751 -7.104 1.00 53.35 C ATOM 80 CG2 VAL A 6 7.133 -12.517 -4.722 1.00 24.30 C ATOM 0 H VAL A 6 8.709 -9.666 -7.169 1.00 12.35 H new ATOM 0 HA VAL A 6 8.936 -10.496 -4.371 1.00 75.13 H new ATOM 0 HB VAL A 6 6.704 -10.553 -5.428 1.00 4.25 H new ATOM 0 HG11 VAL A 6 6.226 -12.131 -7.253 1.00 53.35 H new ATOM 0 HG12 VAL A 6 7.397 -10.884 -7.746 1.00 53.35 H new ATOM 0 HG13 VAL A 6 7.958 -12.528 -7.358 1.00 53.35 H new ATOM 0 HG21 VAL A 6 6.124 -12.888 -4.903 1.00 24.30 H new ATOM 0 HG22 VAL A 6 7.852 -13.314 -4.911 1.00 24.30 H new ATOM 0 HG23 VAL A 6 7.219 -12.189 -3.686 1.00 24.30 H new ATOM 90 N MET A 7 10.168 -12.696 -4.682 1.00 23.52 N ATOM 91 CA MET A 7 11.119 -13.792 -4.829 1.00 64.13 C ATOM 92 C MET A 7 10.398 -15.135 -4.875 1.00 62.55 C ATOM 93 O MET A 7 9.539 -15.435 -4.046 1.00 50.30 O ATOM 94 CB MET A 7 12.126 -13.780 -3.678 1.00 25.13 C ATOM 95 CG MET A 7 11.482 -13.894 -2.306 1.00 22.33 C ATOM 96 SD MET A 7 12.622 -13.493 -0.967 1.00 62.55 S ATOM 97 CE MET A 7 11.572 -12.494 0.084 1.00 33.44 C ATOM 0 H MET A 7 9.782 -12.595 -3.743 1.00 23.52 H new ATOM 0 HA MET A 7 11.652 -13.653 -5.770 1.00 64.13 H new ATOM 0 HB2 MET A 7 12.827 -14.604 -3.811 1.00 25.13 H new ATOM 0 HB3 MET A 7 12.706 -12.858 -3.723 1.00 25.13 H new ATOM 0 HG2 MET A 7 10.621 -13.227 -2.257 1.00 22.33 H new ATOM 0 HG3 MET A 7 11.108 -14.908 -2.168 1.00 22.33 H new ATOM 0 HE1 MET A 7 12.166 -12.067 0.892 1.00 33.44 H new ATOM 0 HE2 MET A 7 11.128 -11.691 -0.504 1.00 33.44 H new ATOM 0 HE3 MET A 7 10.782 -13.115 0.505 1.00 33.44 H new ATOM 107 N PRO A 8 10.754 -15.965 -5.867 1.00 73.35 N ATOM 108 CA PRO A 8 10.152 -17.290 -6.045 1.00 24.41 C ATOM 109 C PRO A 8 10.566 -18.266 -4.949 1.00 32.15 C ATOM 110 O PRO A 8 10.005 -19.356 -4.829 1.00 43.35 O ATOM 111 CB PRO A 8 10.696 -17.748 -7.401 1.00 11.12 C ATOM 112 CG PRO A 8 11.975 -17.002 -7.568 1.00 13.05 C ATOM 113 CD PRO A 8 11.771 -15.674 -6.892 1.00 34.10 C ATOM 0 HA PRO A 8 9.064 -17.253 -5.997 1.00 24.41 H new ATOM 0 HB2 PRO A 8 10.861 -18.825 -7.418 1.00 11.12 H new ATOM 0 HB3 PRO A 8 9.997 -17.520 -8.206 1.00 11.12 H new ATOM 0 HG2 PRO A 8 12.806 -17.546 -7.118 1.00 13.05 H new ATOM 0 HG3 PRO A 8 12.215 -16.870 -8.623 1.00 13.05 H new ATOM 0 HD2 PRO A 8 12.695 -15.303 -6.448 1.00 34.10 H new ATOM 0 HD3 PRO A 8 11.428 -14.914 -7.594 1.00 34.10 H new ATOM 121 N VAL A 9 11.550 -17.868 -4.149 1.00 20.04 N ATOM 122 CA VAL A 9 12.037 -18.707 -3.060 1.00 65.14 C ATOM 123 C VAL A 9 11.496 -18.233 -1.716 1.00 64.12 C ATOM 124 O VAL A 9 11.203 -17.054 -1.518 1.00 4.12 O ATOM 125 CB VAL A 9 13.577 -18.718 -3.007 1.00 32.44 C ATOM 126 CG1 VAL A 9 14.156 -19.063 -4.370 1.00 63.30 C ATOM 127 CG2 VAL A 9 14.102 -17.377 -2.519 1.00 2.23 C ATOM 0 H VAL A 9 12.026 -16.970 -4.234 1.00 20.04 H new ATOM 0 HA VAL A 9 11.680 -19.718 -3.255 1.00 65.14 H new ATOM 0 HB VAL A 9 13.894 -19.485 -2.300 1.00 32.44 H new ATOM 0 HG11 VAL A 9 15.244 -19.066 -4.313 1.00 63.30 H new ATOM 0 HG12 VAL A 9 13.806 -20.049 -4.675 1.00 63.30 H new ATOM 0 HG13 VAL A 9 13.833 -18.322 -5.101 1.00 63.30 H new ATOM 0 HG21 VAL A 9 15.191 -17.402 -2.488 1.00 2.23 H new ATOM 0 HG22 VAL A 9 13.777 -16.590 -3.199 1.00 2.23 H new ATOM 0 HG23 VAL A 9 13.715 -17.176 -1.520 1.00 2.23 H new ATOM 137 N PRO A 10 11.360 -19.173 -0.769 1.00 2.43 N ATOM 138 CA PRO A 10 10.855 -18.875 0.575 1.00 55.34 C ATOM 139 C PRO A 10 11.840 -18.050 1.395 1.00 23.45 C ATOM 140 O PRO A 10 13.026 -18.368 1.488 1.00 2.00 O ATOM 141 CB PRO A 10 10.667 -20.260 1.198 1.00 35.01 C ATOM 142 CG PRO A 10 11.622 -21.138 0.466 1.00 4.34 C ATOM 143 CD PRO A 10 11.690 -20.598 -0.936 1.00 30.14 C ATOM 0 HA PRO A 10 9.943 -18.279 0.545 1.00 55.34 H new ATOM 0 HB2 PRO A 10 10.882 -20.246 2.267 1.00 35.01 H new ATOM 0 HB3 PRO A 10 9.641 -20.609 1.084 1.00 35.01 H new ATOM 0 HG2 PRO A 10 12.605 -21.124 0.938 1.00 4.34 H new ATOM 0 HG3 PRO A 10 11.281 -22.173 0.469 1.00 4.34 H new ATOM 0 HD2 PRO A 10 12.680 -20.733 -1.371 1.00 30.14 H new ATOM 0 HD3 PRO A 10 10.981 -21.100 -1.595 1.00 30.14 H new ATOM 151 N PRO A 11 11.341 -16.966 2.007 1.00 71.00 N ATOM 152 CA PRO A 11 9.931 -16.578 1.904 1.00 41.24 C ATOM 153 C PRO A 11 9.568 -16.079 0.509 1.00 71.40 C ATOM 154 O PRO A 11 10.275 -15.254 -0.070 1.00 13.02 O ATOM 155 CB PRO A 11 9.799 -15.447 2.927 1.00 74.12 C ATOM 156 CG PRO A 11 11.171 -14.881 3.046 1.00 45.25 C ATOM 157 CD PRO A 11 12.114 -16.035 2.846 1.00 62.11 C ATOM 0 HA PRO A 11 9.262 -17.419 2.089 1.00 41.24 H new ATOM 0 HB2 PRO A 11 9.087 -14.692 2.593 1.00 74.12 H new ATOM 0 HB3 PRO A 11 9.441 -15.821 3.886 1.00 74.12 H new ATOM 0 HG2 PRO A 11 11.339 -14.106 2.299 1.00 45.25 H new ATOM 0 HG3 PRO A 11 11.320 -14.420 4.023 1.00 45.25 H new ATOM 0 HD2 PRO A 11 13.035 -15.721 2.354 1.00 62.11 H new ATOM 0 HD3 PRO A 11 12.398 -16.490 3.795 1.00 62.11 H new ATOM 165 N PHE A 12 8.461 -16.585 -0.026 1.00 25.44 N ATOM 166 CA PHE A 12 8.005 -16.192 -1.353 1.00 54.53 C ATOM 167 C PHE A 12 7.488 -14.756 -1.347 1.00 13.11 C ATOM 168 O PHE A 12 7.138 -14.206 -2.391 1.00 33.41 O ATOM 169 CB PHE A 12 6.906 -17.139 -1.840 1.00 10.03 C ATOM 170 CG PHE A 12 7.288 -18.589 -1.764 1.00 25.52 C ATOM 171 CD1 PHE A 12 7.924 -19.208 -2.828 1.00 61.51 C ATOM 172 CD2 PHE A 12 7.013 -19.334 -0.628 1.00 51.22 C ATOM 173 CE1 PHE A 12 8.276 -20.543 -2.761 1.00 63.21 C ATOM 174 CE2 PHE A 12 7.363 -20.669 -0.555 1.00 42.03 C ATOM 175 CZ PHE A 12 7.997 -21.274 -1.623 1.00 34.01 C ATOM 0 H PHE A 12 7.864 -17.268 0.440 1.00 25.44 H new ATOM 0 HA PHE A 12 8.854 -16.252 -2.034 1.00 54.53 H new ATOM 0 HB2 PHE A 12 6.007 -16.977 -1.245 1.00 10.03 H new ATOM 0 HB3 PHE A 12 6.655 -16.891 -2.871 1.00 10.03 H new ATOM 0 HD1 PHE A 12 8.147 -18.641 -3.720 1.00 61.51 H new ATOM 0 HD2 PHE A 12 6.519 -18.865 0.210 1.00 51.22 H new ATOM 0 HE1 PHE A 12 8.769 -21.014 -3.598 1.00 63.21 H new ATOM 0 HE2 PHE A 12 7.141 -21.238 0.336 1.00 42.03 H new ATOM 0 HZ PHE A 12 8.274 -22.316 -1.568 1.00 34.01 H new ATOM 185 N ALA A 13 7.442 -14.155 -0.162 1.00 45.15 N ATOM 186 CA ALA A 13 6.970 -12.783 -0.019 1.00 61.43 C ATOM 187 C ALA A 13 7.758 -11.835 -0.916 1.00 41.13 C ATOM 188 O ALA A 13 8.641 -12.259 -1.663 1.00 33.43 O ATOM 189 CB ALA A 13 7.066 -12.341 1.433 1.00 21.14 C ATOM 0 H ALA A 13 7.726 -14.597 0.712 1.00 45.15 H new ATOM 0 HA ALA A 13 5.926 -12.750 -0.329 1.00 61.43 H new ATOM 0 HB1 ALA A 13 6.710 -11.315 1.525 1.00 21.14 H new ATOM 0 HB2 ALA A 13 6.453 -12.995 2.054 1.00 21.14 H new ATOM 0 HB3 ALA A 13 8.104 -12.396 1.762 1.00 21.14 H new ATOM 195 N CYS A 14 7.434 -10.549 -0.839 1.00 53.40 N ATOM 196 CA CYS A 14 8.110 -9.539 -1.645 1.00 21.14 C ATOM 197 C CYS A 14 9.390 -9.066 -0.961 1.00 53.33 C ATOM 198 O CYS A 14 9.483 -9.053 0.266 1.00 11.12 O ATOM 199 CB CYS A 14 7.181 -8.349 -1.894 1.00 5.05 C ATOM 200 SG CYS A 14 7.639 -7.339 -3.339 1.00 55.10 S ATOM 0 H CYS A 14 6.707 -10.181 -0.226 1.00 53.40 H new ATOM 0 HA CYS A 14 8.375 -9.990 -2.601 1.00 21.14 H new ATOM 0 HB2 CYS A 14 6.164 -8.717 -2.029 1.00 5.05 H new ATOM 0 HB3 CYS A 14 7.175 -7.715 -1.008 1.00 5.05 H new ATOM 205 N VAL A 15 10.374 -8.677 -1.765 1.00 42.33 N ATOM 206 CA VAL A 15 11.648 -8.201 -1.239 1.00 41.02 C ATOM 207 C VAL A 15 11.718 -6.678 -1.261 1.00 74.23 C ATOM 208 O VAL A 15 12.287 -6.058 -0.363 1.00 20.21 O ATOM 209 CB VAL A 15 12.834 -8.770 -2.041 1.00 10.31 C ATOM 210 CG1 VAL A 15 14.153 -8.290 -1.456 1.00 24.04 C ATOM 211 CG2 VAL A 15 12.776 -10.289 -2.071 1.00 71.54 C ATOM 0 H VAL A 15 10.314 -8.682 -2.783 1.00 42.33 H new ATOM 0 HA VAL A 15 11.715 -8.550 -0.208 1.00 41.02 H new ATOM 0 HB VAL A 15 12.765 -8.406 -3.066 1.00 10.31 H new ATOM 0 HG11 VAL A 15 14.979 -8.702 -2.035 1.00 24.04 H new ATOM 0 HG12 VAL A 15 14.192 -7.201 -1.492 1.00 24.04 H new ATOM 0 HG13 VAL A 15 14.234 -8.622 -0.421 1.00 24.04 H new ATOM 0 HG21 VAL A 15 13.621 -10.674 -2.642 1.00 71.54 H new ATOM 0 HG22 VAL A 15 12.820 -10.675 -1.053 1.00 71.54 H new ATOM 0 HG23 VAL A 15 11.846 -10.608 -2.540 1.00 71.54 H new ATOM 221 N LYS A 16 11.134 -6.080 -2.294 1.00 14.21 N ATOM 222 CA LYS A 16 11.127 -4.628 -2.434 1.00 35.40 C ATOM 223 C LYS A 16 9.719 -4.117 -2.723 1.00 11.52 C ATOM 224 O LYS A 16 9.090 -4.518 -3.702 1.00 63.32 O ATOM 225 CB LYS A 16 12.077 -4.199 -3.554 1.00 53.01 C ATOM 226 CG LYS A 16 12.610 -2.786 -3.391 1.00 72.11 C ATOM 227 CD LYS A 16 13.809 -2.747 -2.459 1.00 11.34 C ATOM 228 CE LYS A 16 15.048 -3.332 -3.119 1.00 31.02 C ATOM 229 NZ LYS A 16 16.269 -3.122 -2.292 1.00 54.32 N ATOM 0 H LYS A 16 10.659 -6.578 -3.047 1.00 14.21 H new ATOM 0 HA LYS A 16 11.466 -4.195 -1.493 1.00 35.40 H new ATOM 0 HB2 LYS A 16 12.917 -4.893 -3.593 1.00 53.01 H new ATOM 0 HB3 LYS A 16 11.557 -4.274 -4.509 1.00 53.01 H new ATOM 0 HG2 LYS A 16 12.892 -2.388 -4.366 1.00 72.11 H new ATOM 0 HG3 LYS A 16 11.823 -2.142 -3.000 1.00 72.11 H new ATOM 0 HD2 LYS A 16 14.006 -1.717 -2.161 1.00 11.34 H new ATOM 0 HD3 LYS A 16 13.583 -3.304 -1.550 1.00 11.34 H new ATOM 0 HE2 LYS A 16 14.901 -4.399 -3.285 1.00 31.02 H new ATOM 0 HE3 LYS A 16 15.189 -2.873 -4.098 1.00 31.02 H new ATOM 0 HZ1 LYS A 16 17.092 -3.535 -2.776 1.00 54.32 H new ATOM 0 HZ2 LYS A 16 16.424 -2.103 -2.154 1.00 54.32 H new ATOM 0 HZ3 LYS A 16 16.145 -3.581 -1.367 1.00 54.32 H new ATOM 243 N PHE A 17 9.230 -3.227 -1.865 1.00 42.11 N ATOM 244 CA PHE A 17 7.897 -2.660 -2.029 1.00 12.42 C ATOM 245 C PHE A 17 7.957 -1.343 -2.797 1.00 53.32 C ATOM 246 O PHE A 17 8.749 -0.458 -2.474 1.00 45.52 O ATOM 247 CB PHE A 17 7.243 -2.437 -0.663 1.00 71.25 C ATOM 248 CG PHE A 17 6.061 -3.329 -0.413 1.00 33.04 C ATOM 249 CD1 PHE A 17 6.135 -4.689 -0.669 1.00 40.43 C ATOM 250 CD2 PHE A 17 4.875 -2.808 0.080 1.00 3.04 C ATOM 251 CE1 PHE A 17 5.048 -5.511 -0.440 1.00 63.21 C ATOM 252 CE2 PHE A 17 3.785 -3.626 0.312 1.00 3.20 C ATOM 253 CZ PHE A 17 3.872 -4.979 0.052 1.00 25.43 C ATOM 0 H PHE A 17 9.737 -2.883 -1.049 1.00 42.11 H new ATOM 0 HA PHE A 17 7.296 -3.367 -2.601 1.00 12.42 H new ATOM 0 HB2 PHE A 17 7.985 -2.603 0.118 1.00 71.25 H new ATOM 0 HB3 PHE A 17 6.926 -1.397 -0.586 1.00 71.25 H new ATOM 0 HD1 PHE A 17 7.052 -5.111 -1.052 1.00 40.43 H new ATOM 0 HD2 PHE A 17 4.802 -1.750 0.285 1.00 3.04 H new ATOM 0 HE1 PHE A 17 5.118 -6.569 -0.646 1.00 63.21 H new ATOM 0 HE2 PHE A 17 2.867 -3.207 0.696 1.00 3.20 H new ATOM 0 HZ PHE A 17 3.022 -5.620 0.233 1.00 25.43 H new ATOM 263 N CYS A 18 7.113 -1.221 -3.817 1.00 1.44 N ATOM 264 CA CYS A 18 7.069 -0.014 -4.633 1.00 40.40 C ATOM 265 C CYS A 18 6.111 1.013 -4.035 1.00 73.34 C ATOM 266 O CYS A 18 4.962 0.697 -3.725 1.00 1.54 O ATOM 267 CB CYS A 18 6.642 -0.355 -6.062 1.00 41.31 C ATOM 268 SG CYS A 18 7.978 -0.209 -7.292 1.00 22.11 S ATOM 0 H CYS A 18 6.450 -1.944 -4.098 1.00 1.44 H new ATOM 0 HA CYS A 18 8.070 0.418 -4.653 1.00 40.40 H new ATOM 0 HB2 CYS A 18 6.255 -1.374 -6.081 1.00 41.31 H new ATOM 0 HB3 CYS A 18 5.822 0.303 -6.352 1.00 41.31 H new ATOM 273 N SER A 19 6.592 2.242 -3.878 1.00 34.20 N ATOM 274 CA SER A 19 5.780 3.314 -3.315 1.00 34.04 C ATOM 275 C SER A 19 4.837 3.892 -4.366 1.00 63.33 C ATOM 276 O SER A 19 5.235 4.725 -5.179 1.00 74.10 O ATOM 277 CB SER A 19 6.676 4.420 -2.754 1.00 35.14 C ATOM 278 OG SER A 19 5.971 5.224 -1.824 1.00 1.25 O ATOM 0 H SER A 19 7.540 2.520 -4.133 1.00 34.20 H new ATOM 0 HA SER A 19 5.181 2.896 -2.506 1.00 34.04 H new ATOM 0 HB2 SER A 19 7.546 3.977 -2.270 1.00 35.14 H new ATOM 0 HB3 SER A 19 7.046 5.041 -3.569 1.00 35.14 H new ATOM 0 HG SER A 19 6.566 5.922 -1.479 1.00 1.25 H new TER 284 SER A 19