USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 138 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 7 MET CE :methyl -168:sc= -2.83 (180deg=-3.17!) 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 11 N ARG A 2 2.392 -1.639 -2.576 1.00 25.32 N ATOM 12 CA ARG A 2 2.176 -2.675 -3.579 1.00 22.12 C ATOM 13 C ARG A 2 3.485 -3.380 -3.923 1.00 72.12 C ATOM 14 O ARG A 2 4.495 -2.735 -4.205 1.00 11.41 O ATOM 15 CB ARG A 2 1.562 -2.071 -4.843 1.00 2.52 C ATOM 16 CG ARG A 2 2.339 -0.884 -5.389 1.00 54.44 C ATOM 17 CD ARG A 2 2.405 -0.913 -6.908 1.00 55.13 C ATOM 18 NE ARG A 2 1.290 -0.192 -7.519 1.00 24.34 N ATOM 19 CZ ARG A 2 1.237 0.123 -8.808 1.00 3.22 C ATOM 20 NH1 ARG A 2 2.230 -0.217 -9.618 1.00 73.25 N ATOM 21 NH2 ARG A 2 0.189 0.780 -9.289 1.00 5.13 N ATOM 0 HA ARG A 2 1.486 -3.409 -3.164 1.00 22.12 H new ATOM 0 HB2 ARG A 2 1.503 -2.841 -5.612 1.00 2.52 H new ATOM 0 HB3 ARG A 2 0.541 -1.758 -4.627 1.00 2.52 H new ATOM 0 HG2 ARG A 2 1.867 0.043 -5.062 1.00 54.44 H new ATOM 0 HG3 ARG A 2 3.349 -0.889 -4.980 1.00 54.44 H new ATOM 0 HD2 ARG A 2 3.346 -0.473 -7.238 1.00 55.13 H new ATOM 0 HD3 ARG A 2 2.399 -1.948 -7.251 1.00 55.13 H new ATOM 0 HE ARG A 2 0.510 0.084 -6.923 1.00 24.34 H new ATOM 0 HH11 ARG A 2 3.037 -0.722 -9.252 1.00 73.25 H new ATOM 0 HH12 ARG A 2 2.187 0.026 -10.608 1.00 73.25 H new ATOM 0 HH21 ARG A 2 -0.577 1.043 -8.668 1.00 5.13 H new ATOM 0 HH22 ARG A 2 0.149 1.022 -10.279 1.00 5.13 H new ATOM 35 N CYS A 3 3.460 -4.708 -3.898 1.00 74.50 N ATOM 36 CA CYS A 3 4.643 -5.502 -4.206 1.00 70.22 C ATOM 37 C CYS A 3 5.253 -5.075 -5.538 1.00 40.30 C ATOM 38 O CYS A 3 4.551 -4.939 -6.540 1.00 54.52 O ATOM 39 CB CYS A 3 4.288 -6.990 -4.250 1.00 12.24 C ATOM 40 SG CYS A 3 5.717 -8.088 -4.511 1.00 64.22 S ATOM 0 H CYS A 3 2.632 -5.258 -3.667 1.00 74.50 H new ATOM 0 HA CYS A 3 5.377 -5.333 -3.418 1.00 70.22 H new ATOM 0 HB2 CYS A 3 3.799 -7.264 -3.315 1.00 12.24 H new ATOM 0 HB3 CYS A 3 3.565 -7.157 -5.048 1.00 12.24 H new ATOM 45 N CYS A 4 6.565 -4.865 -5.541 1.00 41.50 N ATOM 46 CA CYS A 4 7.271 -4.452 -6.748 1.00 63.40 C ATOM 47 C CYS A 4 8.057 -5.617 -7.343 1.00 25.22 C ATOM 48 O CYS A 4 8.142 -5.766 -8.563 1.00 14.53 O ATOM 49 CB CYS A 4 8.217 -3.290 -6.439 1.00 55.32 C ATOM 50 SG CYS A 4 8.094 -1.901 -7.612 1.00 4.35 S ATOM 0 H CYS A 4 7.161 -4.974 -4.721 1.00 41.50 H new ATOM 0 HA CYS A 4 6.531 -4.125 -7.478 1.00 63.40 H new ATOM 0 HB2 CYS A 4 8.009 -2.923 -5.434 1.00 55.32 H new ATOM 0 HB3 CYS A 4 9.242 -3.660 -6.437 1.00 55.32 H new ATOM 55 N LEU A 5 8.631 -6.441 -6.473 1.00 65.32 N ATOM 56 CA LEU A 5 9.411 -7.594 -6.911 1.00 40.03 C ATOM 57 C LEU A 5 9.328 -8.726 -5.893 1.00 31.50 C ATOM 58 O LEU A 5 9.901 -8.642 -4.807 1.00 24.31 O ATOM 59 CB LEU A 5 10.871 -7.194 -7.128 1.00 65.13 C ATOM 60 CG LEU A 5 11.706 -8.143 -7.989 1.00 25.02 C ATOM 61 CD1 LEU A 5 11.838 -7.604 -9.405 1.00 15.23 C ATOM 62 CD2 LEU A 5 13.079 -8.357 -7.368 1.00 44.14 C ATOM 0 H LEU A 5 8.571 -6.332 -5.461 1.00 65.32 H new ATOM 0 HA LEU A 5 8.993 -7.947 -7.854 1.00 40.03 H new ATOM 0 HB2 LEU A 5 10.892 -6.206 -7.587 1.00 65.13 H new ATOM 0 HB3 LEU A 5 11.351 -7.103 -6.153 1.00 65.13 H new ATOM 0 HG LEU A 5 11.195 -9.105 -8.035 1.00 25.02 H new ATOM 0 HD11 LEU A 5 12.435 -8.293 -10.002 1.00 15.23 H new ATOM 0 HD12 LEU A 5 10.848 -7.503 -9.850 1.00 15.23 H new ATOM 0 HD13 LEU A 5 12.325 -6.629 -9.379 1.00 15.23 H new ATOM 0 HD21 LEU A 5 13.660 -9.035 -7.994 1.00 44.14 H new ATOM 0 HD22 LEU A 5 13.597 -7.401 -7.291 1.00 44.14 H new ATOM 0 HD23 LEU A 5 12.965 -8.789 -6.374 1.00 44.14 H new ATOM 74 N VAL A 6 8.611 -9.787 -6.252 1.00 64.01 N ATOM 75 CA VAL A 6 8.456 -10.938 -5.371 1.00 71.43 C ATOM 76 C VAL A 6 9.450 -12.039 -5.725 1.00 32.12 C ATOM 77 O VAL A 6 9.812 -12.212 -6.888 1.00 51.12 O ATOM 78 CB VAL A 6 7.027 -11.510 -5.442 1.00 3.14 C ATOM 79 CG1 VAL A 6 6.700 -11.958 -6.858 1.00 42.41 C ATOM 80 CG2 VAL A 6 6.865 -12.660 -4.459 1.00 61.14 C ATOM 0 H VAL A 6 8.129 -9.873 -7.147 1.00 64.01 H new ATOM 0 HA VAL A 6 8.650 -10.589 -4.357 1.00 71.43 H new ATOM 0 HB VAL A 6 6.325 -10.723 -5.165 1.00 3.14 H new ATOM 0 HG11 VAL A 6 5.687 -12.359 -6.888 1.00 42.41 H new ATOM 0 HG12 VAL A 6 6.774 -11.107 -7.535 1.00 42.41 H new ATOM 0 HG13 VAL A 6 7.405 -12.730 -7.167 1.00 42.41 H new ATOM 0 HG21 VAL A 6 5.850 -13.052 -4.522 1.00 61.14 H new ATOM 0 HG22 VAL A 6 7.575 -13.450 -4.703 1.00 61.14 H new ATOM 0 HG23 VAL A 6 7.054 -12.303 -3.447 1.00 61.14 H new ATOM 90 N MET A 7 9.887 -12.781 -4.713 1.00 31.41 N ATOM 91 CA MET A 7 10.838 -13.867 -4.917 1.00 64.45 C ATOM 92 C MET A 7 10.140 -15.222 -4.850 1.00 41.10 C ATOM 93 O MET A 7 9.373 -15.506 -3.930 1.00 74.33 O ATOM 94 CB MET A 7 11.952 -13.802 -3.871 1.00 23.12 C ATOM 95 CG MET A 7 11.447 -13.882 -2.439 1.00 53.25 C ATOM 96 SD MET A 7 12.703 -13.417 -1.232 1.00 71.53 S ATOM 97 CE MET A 7 11.749 -12.368 -0.138 1.00 4.00 C ATOM 0 H MET A 7 9.598 -12.650 -3.744 1.00 31.41 H new ATOM 0 HA MET A 7 11.274 -13.752 -5.909 1.00 64.45 H new ATOM 0 HB2 MET A 7 12.652 -14.619 -4.047 1.00 23.12 H new ATOM 0 HB3 MET A 7 12.507 -12.873 -4.000 1.00 23.12 H new ATOM 0 HG2 MET A 7 10.581 -13.229 -2.326 1.00 53.25 H new ATOM 0 HG3 MET A 7 11.109 -14.898 -2.233 1.00 53.25 H new ATOM 0 HE1 MET A 7 12.422 -11.834 0.533 1.00 4.00 H new ATOM 0 HE2 MET A 7 11.179 -11.650 -0.728 1.00 4.00 H new ATOM 0 HE3 MET A 7 11.064 -12.981 0.448 1.00 4.00 H new ATOM 107 N PRO A 8 10.410 -16.078 -5.846 1.00 64.42 N ATOM 108 CA PRO A 8 9.818 -17.417 -5.922 1.00 31.12 C ATOM 109 C PRO A 8 10.355 -18.351 -4.842 1.00 40.52 C ATOM 110 O PRO A 8 9.829 -19.444 -4.635 1.00 63.33 O ATOM 111 CB PRO A 8 10.233 -17.911 -7.310 1.00 54.31 C ATOM 112 CG PRO A 8 11.475 -17.152 -7.626 1.00 62.13 C ATOM 113 CD PRO A 8 11.316 -15.806 -6.975 1.00 74.13 C ATOM 0 HA PRO A 8 8.739 -17.394 -5.768 1.00 31.12 H new ATOM 0 HB2 PRO A 8 10.415 -18.986 -7.310 1.00 54.31 H new ATOM 0 HB3 PRO A 8 9.454 -17.720 -8.048 1.00 54.31 H new ATOM 0 HG2 PRO A 8 12.356 -17.668 -7.244 1.00 62.13 H new ATOM 0 HG3 PRO A 8 11.607 -17.051 -8.703 1.00 62.13 H new ATOM 0 HD2 PRO A 8 12.272 -15.408 -6.636 1.00 74.13 H new ATOM 0 HD3 PRO A 8 10.892 -15.074 -7.663 1.00 74.13 H new ATOM 121 N VAL A 9 11.405 -17.912 -4.156 1.00 3.53 N ATOM 122 CA VAL A 9 12.013 -18.707 -3.096 1.00 33.42 C ATOM 123 C VAL A 9 11.598 -18.198 -1.720 1.00 33.51 C ATOM 124 O VAL A 9 11.303 -17.018 -1.530 1.00 21.20 O ATOM 125 CB VAL A 9 13.550 -18.693 -3.194 1.00 73.40 C ATOM 126 CG1 VAL A 9 13.999 -19.071 -4.597 1.00 53.15 C ATOM 127 CG2 VAL A 9 14.096 -17.330 -2.799 1.00 40.43 C ATOM 0 H VAL A 9 11.853 -17.009 -4.315 1.00 3.53 H new ATOM 0 HA VAL A 9 11.658 -19.729 -3.225 1.00 33.42 H new ATOM 0 HB VAL A 9 13.948 -19.433 -2.500 1.00 73.40 H new ATOM 0 HG11 VAL A 9 15.088 -19.056 -4.647 1.00 53.15 H new ATOM 0 HG12 VAL A 9 13.639 -20.071 -4.837 1.00 53.15 H new ATOM 0 HG13 VAL A 9 13.593 -18.357 -5.314 1.00 53.15 H new ATOM 0 HG21 VAL A 9 15.183 -17.338 -2.874 1.00 40.43 H new ATOM 0 HG22 VAL A 9 13.692 -16.569 -3.466 1.00 40.43 H new ATOM 0 HG23 VAL A 9 13.805 -17.105 -1.773 1.00 40.43 H new ATOM 137 N PRO A 10 11.574 -19.109 -0.735 1.00 15.40 N ATOM 138 CA PRO A 10 11.197 -18.775 0.642 1.00 60.10 C ATOM 139 C PRO A 10 12.243 -17.909 1.335 1.00 11.33 C ATOM 140 O PRO A 10 13.438 -18.204 1.320 1.00 31.41 O ATOM 141 CB PRO A 10 11.098 -20.142 1.324 1.00 71.14 C ATOM 142 CG PRO A 10 11.994 -21.028 0.528 1.00 13.22 C ATOM 143 CD PRO A 10 11.912 -20.533 -0.890 1.00 25.35 C ATOM 0 HA PRO A 10 10.275 -18.195 0.683 1.00 60.10 H new ATOM 0 HB2 PRO A 10 11.417 -20.089 2.365 1.00 71.14 H new ATOM 0 HB3 PRO A 10 10.073 -20.512 1.323 1.00 71.14 H new ATOM 0 HG2 PRO A 10 13.018 -20.982 0.899 1.00 13.22 H new ATOM 0 HG3 PRO A 10 11.676 -22.068 0.597 1.00 13.22 H new ATOM 0 HD2 PRO A 10 12.856 -20.667 -1.418 1.00 25.35 H new ATOM 0 HD3 PRO A 10 11.151 -21.067 -1.459 1.00 25.35 H new ATOM 151 N PRO A 11 11.786 -16.813 1.959 1.00 54.32 N ATOM 152 CA PRO A 11 10.365 -16.450 1.983 1.00 24.31 C ATOM 153 C PRO A 11 9.858 -16.004 0.616 1.00 34.02 C ATOM 154 O PRO A 11 10.488 -15.187 -0.055 1.00 0.53 O ATOM 155 CB PRO A 11 10.313 -15.289 2.978 1.00 12.45 C ATOM 156 CG PRO A 11 11.680 -14.697 2.943 1.00 33.32 C ATOM 157 CD PRO A 11 12.620 -15.843 2.688 1.00 51.43 C ATOM 0 HA PRO A 11 9.733 -17.294 2.259 1.00 24.31 H new ATOM 0 HB2 PRO A 11 9.557 -14.557 2.693 1.00 12.45 H new ATOM 0 HB3 PRO A 11 10.058 -15.637 3.979 1.00 12.45 H new ATOM 0 HG2 PRO A 11 11.760 -13.945 2.158 1.00 33.32 H new ATOM 0 HG3 PRO A 11 11.915 -14.201 3.885 1.00 33.32 H new ATOM 0 HD2 PRO A 11 13.482 -15.532 2.099 1.00 51.43 H new ATOM 0 HD3 PRO A 11 13.004 -16.262 3.618 1.00 51.43 H new ATOM 165 N PHE A 12 8.714 -16.545 0.209 1.00 23.42 N ATOM 166 CA PHE A 12 8.122 -16.203 -1.079 1.00 0.04 C ATOM 167 C PHE A 12 7.582 -14.776 -1.067 1.00 3.23 C ATOM 168 O PHE A 12 7.124 -14.266 -2.088 1.00 52.34 O ATOM 169 CB PHE A 12 6.998 -17.182 -1.424 1.00 22.45 C ATOM 170 CG PHE A 12 7.413 -18.624 -1.341 1.00 12.30 C ATOM 171 CD1 PHE A 12 7.952 -19.267 -2.443 1.00 71.40 C ATOM 172 CD2 PHE A 12 7.263 -19.335 -0.161 1.00 53.13 C ATOM 173 CE1 PHE A 12 8.335 -20.594 -2.370 1.00 52.44 C ATOM 174 CE2 PHE A 12 7.644 -20.661 -0.083 1.00 2.14 C ATOM 175 CZ PHE A 12 8.180 -21.291 -1.189 1.00 33.42 C ATOM 0 H PHE A 12 8.179 -17.222 0.753 1.00 23.42 H new ATOM 0 HA PHE A 12 8.901 -16.272 -1.838 1.00 0.04 H new ATOM 0 HB2 PHE A 12 6.160 -17.014 -0.748 1.00 22.45 H new ATOM 0 HB3 PHE A 12 6.641 -16.972 -2.432 1.00 22.45 H new ATOM 0 HD1 PHE A 12 8.075 -18.726 -3.370 1.00 71.40 H new ATOM 0 HD2 PHE A 12 6.844 -18.848 0.707 1.00 53.13 H new ATOM 0 HE1 PHE A 12 8.755 -21.084 -3.236 1.00 52.44 H new ATOM 0 HE2 PHE A 12 7.523 -21.204 0.842 1.00 2.14 H new ATOM 0 HZ PHE A 12 8.477 -22.328 -1.130 1.00 33.42 H new ATOM 185 N ALA A 13 7.640 -14.137 0.098 1.00 62.45 N ATOM 186 CA ALA A 13 7.159 -12.769 0.243 1.00 21.22 C ATOM 187 C ALA A 13 7.838 -11.839 -0.757 1.00 33.22 C ATOM 188 O ALA A 13 8.656 -12.274 -1.568 1.00 55.23 O ATOM 189 CB ALA A 13 7.389 -12.277 1.665 1.00 62.45 C ATOM 0 H ALA A 13 8.015 -14.545 0.954 1.00 62.45 H new ATOM 0 HA ALA A 13 6.089 -12.762 0.036 1.00 21.22 H new ATOM 0 HB1 ALA A 13 7.025 -11.254 1.759 1.00 62.45 H new ATOM 0 HB2 ALA A 13 6.852 -12.919 2.363 1.00 62.45 H new ATOM 0 HB3 ALA A 13 8.455 -12.305 1.892 1.00 62.45 H new ATOM 195 N CYS A 14 7.493 -10.557 -0.694 1.00 31.51 N ATOM 196 CA CYS A 14 8.068 -9.565 -1.594 1.00 74.45 C ATOM 197 C CYS A 14 9.394 -9.042 -1.052 1.00 10.54 C ATOM 198 O CYS A 14 9.591 -8.955 0.161 1.00 75.23 O ATOM 199 CB CYS A 14 7.092 -8.404 -1.797 1.00 23.03 C ATOM 200 SG CYS A 14 7.368 -7.460 -3.330 1.00 73.45 S ATOM 0 H CYS A 14 6.818 -10.181 -0.028 1.00 31.51 H new ATOM 0 HA CYS A 14 8.254 -10.046 -2.554 1.00 74.45 H new ATOM 0 HB2 CYS A 14 6.075 -8.795 -1.802 1.00 23.03 H new ATOM 0 HB3 CYS A 14 7.169 -7.726 -0.947 1.00 23.03 H new ATOM 205 N VAL A 15 10.302 -8.693 -1.958 1.00 14.41 N ATOM 206 CA VAL A 15 11.609 -8.176 -1.571 1.00 51.20 C ATOM 207 C VAL A 15 11.637 -6.653 -1.630 1.00 1.33 C ATOM 208 O VAL A 15 12.279 -6.000 -0.806 1.00 71.12 O ATOM 209 CB VAL A 15 12.723 -8.734 -2.476 1.00 24.11 C ATOM 210 CG1 VAL A 15 14.081 -8.204 -2.040 1.00 31.51 C ATOM 211 CG2 VAL A 15 12.707 -10.255 -2.464 1.00 75.23 C ATOM 0 H VAL A 15 10.156 -8.759 -2.965 1.00 14.41 H new ATOM 0 HA VAL A 15 11.787 -8.500 -0.546 1.00 51.20 H new ATOM 0 HB VAL A 15 12.539 -8.399 -3.497 1.00 24.11 H new ATOM 0 HG11 VAL A 15 14.856 -8.609 -2.691 1.00 31.51 H new ATOM 0 HG12 VAL A 15 14.085 -7.116 -2.105 1.00 31.51 H new ATOM 0 HG13 VAL A 15 14.277 -8.507 -1.011 1.00 31.51 H new ATOM 0 HG21 VAL A 15 13.501 -10.632 -3.109 1.00 75.23 H new ATOM 0 HG22 VAL A 15 12.865 -10.613 -1.447 1.00 75.23 H new ATOM 0 HG23 VAL A 15 11.743 -10.612 -2.828 1.00 75.23 H new ATOM 221 N LYS A 16 10.936 -6.091 -2.609 1.00 3.22 N ATOM 222 CA LYS A 16 10.878 -4.643 -2.776 1.00 22.45 C ATOM 223 C LYS A 16 9.440 -4.176 -2.978 1.00 63.40 C ATOM 224 O LYS A 16 8.766 -4.600 -3.917 1.00 11.01 O ATOM 225 CB LYS A 16 11.738 -4.212 -3.965 1.00 43.44 C ATOM 226 CG LYS A 16 12.435 -2.877 -3.760 1.00 72.51 C ATOM 227 CD LYS A 16 13.612 -3.004 -2.807 1.00 53.33 C ATOM 228 CE LYS A 16 13.705 -1.805 -1.875 1.00 63.33 C ATOM 229 NZ LYS A 16 14.569 -0.731 -2.439 1.00 12.35 N ATOM 0 H LYS A 16 10.400 -6.616 -3.299 1.00 3.22 H new ATOM 0 HA LYS A 16 11.267 -4.181 -1.868 1.00 22.45 H new ATOM 0 HB2 LYS A 16 12.489 -4.979 -4.156 1.00 43.44 H new ATOM 0 HB3 LYS A 16 11.110 -4.152 -4.854 1.00 43.44 H new ATOM 0 HG2 LYS A 16 12.782 -2.495 -4.720 1.00 72.51 H new ATOM 0 HG3 LYS A 16 11.724 -2.151 -3.367 1.00 72.51 H new ATOM 0 HD2 LYS A 16 13.509 -3.916 -2.219 1.00 53.33 H new ATOM 0 HD3 LYS A 16 14.536 -3.095 -3.378 1.00 53.33 H new ATOM 0 HE2 LYS A 16 12.706 -1.409 -1.692 1.00 63.33 H new ATOM 0 HE3 LYS A 16 14.103 -2.124 -0.912 1.00 63.33 H new ATOM 0 HZ1 LYS A 16 14.607 0.068 -1.775 1.00 12.35 H new ATOM 0 HZ2 LYS A 16 15.529 -1.101 -2.591 1.00 12.35 H new ATOM 0 HZ3 LYS A 16 14.175 -0.409 -3.346 1.00 12.35 H new ATOM 243 N PHE A 17 8.977 -3.300 -2.093 1.00 24.14 N ATOM 244 CA PHE A 17 7.619 -2.775 -2.175 1.00 24.11 C ATOM 245 C PHE A 17 7.613 -1.375 -2.782 1.00 64.21 C ATOM 246 O PHE A 17 8.452 -0.538 -2.449 1.00 4.33 O ATOM 247 CB PHE A 17 6.977 -2.744 -0.786 1.00 41.25 C ATOM 248 CG PHE A 17 6.231 -4.001 -0.443 1.00 33.12 C ATOM 249 CD1 PHE A 17 4.981 -4.251 -0.987 1.00 20.15 C ATOM 250 CD2 PHE A 17 6.779 -4.933 0.423 1.00 31.14 C ATOM 251 CE1 PHE A 17 4.292 -5.407 -0.671 1.00 51.23 C ATOM 252 CE2 PHE A 17 6.095 -6.091 0.742 1.00 34.01 C ATOM 253 CZ PHE A 17 4.850 -6.328 0.193 1.00 32.51 C ATOM 0 H PHE A 17 9.522 -2.938 -1.310 1.00 24.14 H new ATOM 0 HA PHE A 17 7.039 -3.434 -2.821 1.00 24.11 H new ATOM 0 HB2 PHE A 17 7.753 -2.576 -0.039 1.00 41.25 H new ATOM 0 HB3 PHE A 17 6.292 -1.898 -0.730 1.00 41.25 H new ATOM 0 HD1 PHE A 17 4.541 -3.535 -1.665 1.00 20.15 H new ATOM 0 HD2 PHE A 17 7.753 -4.753 0.854 1.00 31.14 H new ATOM 0 HE1 PHE A 17 3.318 -5.590 -1.100 1.00 51.23 H new ATOM 0 HE2 PHE A 17 6.533 -6.809 1.419 1.00 34.01 H new ATOM 0 HZ PHE A 17 4.314 -7.233 0.439 1.00 32.51 H new ATOM 263 N CYS A 18 6.662 -1.129 -3.676 1.00 14.41 N ATOM 264 CA CYS A 18 6.545 0.168 -4.332 1.00 1.23 C ATOM 265 C CYS A 18 5.679 1.118 -3.509 1.00 72.22 C ATOM 266 O CYS A 18 4.598 0.749 -3.051 1.00 33.53 O ATOM 267 CB CYS A 18 5.952 0.003 -5.732 1.00 42.34 C ATOM 268 SG CYS A 18 7.196 -0.075 -7.062 1.00 34.25 S ATOM 0 H CYS A 18 5.960 -1.811 -3.963 1.00 14.41 H new ATOM 0 HA CYS A 18 7.544 0.596 -4.416 1.00 1.23 H new ATOM 0 HB2 CYS A 18 5.352 -0.907 -5.756 1.00 42.34 H new ATOM 0 HB3 CYS A 18 5.276 0.835 -5.929 1.00 42.34 H new ATOM 273 N SER A 19 6.162 2.343 -3.327 1.00 73.31 N ATOM 274 CA SER A 19 5.434 3.345 -2.557 1.00 72.33 C ATOM 275 C SER A 19 4.382 4.034 -3.421 1.00 11.44 C ATOM 276 O SER A 19 4.655 4.426 -4.554 1.00 52.30 O ATOM 277 CB SER A 19 6.402 4.383 -1.987 1.00 22.43 C ATOM 278 OG SER A 19 5.866 4.997 -0.828 1.00 2.32 O ATOM 0 H SER A 19 7.054 2.665 -3.702 1.00 73.31 H new ATOM 0 HA SER A 19 4.929 2.839 -1.734 1.00 72.33 H new ATOM 0 HB2 SER A 19 7.351 3.905 -1.743 1.00 22.43 H new ATOM 0 HB3 SER A 19 6.612 5.142 -2.741 1.00 22.43 H new ATOM 0 HG SER A 19 6.504 5.655 -0.482 1.00 2.32 H new