USER MOD reduce.3.24.130724 H: found=0, std=0, add=131, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 131 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 10 TYR OH : rot 30:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.41 K(o=-0.41,f=-2.1) USER MOD Single : A 15 THR OG1 : rot -6:sc= 1.12 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-0.87) USER MOD ----------------------------------------------------------------- ATOM 93 N PRO A 7 5.686 -4.249 -11.483 1.00 74.12 N ATOM 94 CA PRO A 7 4.856 -3.318 -12.255 1.00 25.42 C ATOM 95 C PRO A 7 3.614 -3.989 -12.830 1.00 70.43 C ATOM 96 O PRO A 7 3.326 -5.148 -12.528 1.00 4.13 O ATOM 97 CB PRO A 7 5.788 -2.863 -13.381 1.00 2.04 C ATOM 98 CG PRO A 7 6.768 -3.975 -13.535 1.00 14.11 C ATOM 99 CD PRO A 7 6.958 -4.553 -12.160 1.00 34.21 C ATOM 0 HA PRO A 7 4.478 -2.502 -11.639 1.00 25.42 H new ATOM 0 HB2 PRO A 7 5.237 -2.690 -14.305 1.00 2.04 H new ATOM 0 HB3 PRO A 7 6.287 -1.928 -13.128 1.00 2.04 H new ATOM 0 HG2 PRO A 7 6.396 -4.730 -14.228 1.00 14.11 H new ATOM 0 HG3 PRO A 7 7.712 -3.610 -13.939 1.00 14.11 H new ATOM 0 HD2 PRO A 7 7.147 -5.626 -12.198 1.00 34.21 H new ATOM 0 HD3 PRO A 7 7.805 -4.098 -11.647 1.00 34.21 H new ATOM 107 N ILE A 8 2.882 -3.255 -13.661 1.00 13.02 N ATOM 108 CA ILE A 8 1.671 -3.781 -14.279 1.00 40.45 C ATOM 109 C ILE A 8 1.841 -3.920 -15.788 1.00 52.15 C ATOM 110 O ILE A 8 2.146 -2.949 -16.481 1.00 44.21 O ATOM 111 CB ILE A 8 0.455 -2.880 -13.992 1.00 3.11 C ATOM 112 CG1 ILE A 8 0.866 -1.406 -14.021 1.00 64.42 C ATOM 113 CG2 ILE A 8 -0.162 -3.237 -12.648 1.00 11.30 C ATOM 114 CD1 ILE A 8 -0.258 -0.473 -14.411 1.00 52.02 C ATOM 0 H ILE A 8 3.106 -2.295 -13.922 1.00 13.02 H new ATOM 0 HA ILE A 8 1.495 -4.764 -13.843 1.00 40.45 H new ATOM 0 HB ILE A 8 -0.292 -3.044 -14.769 1.00 3.11 H new ATOM 0 HG12 ILE A 8 1.238 -1.122 -13.037 1.00 64.42 H new ATOM 0 HG13 ILE A 8 1.691 -1.281 -14.722 1.00 64.42 H new ATOM 0 HG21 ILE A 8 -1.020 -2.592 -12.459 1.00 11.30 H new ATOM 0 HG22 ILE A 8 -0.486 -4.278 -12.661 1.00 11.30 H new ATOM 0 HG23 ILE A 8 0.578 -3.097 -11.860 1.00 11.30 H new ATOM 0 HD11 ILE A 8 0.105 0.555 -14.411 1.00 52.02 H new ATOM 0 HD12 ILE A 8 -0.616 -0.731 -15.408 1.00 52.02 H new ATOM 0 HD13 ILE A 8 -1.075 -0.569 -13.696 1.00 52.02 H new ATOM 126 N ILE A 9 1.639 -5.133 -16.291 1.00 72.14 N ATOM 127 CA ILE A 9 1.767 -5.399 -17.719 1.00 14.41 C ATOM 128 C ILE A 9 0.671 -6.343 -18.203 1.00 0.43 C ATOM 129 O ILE A 9 0.303 -7.291 -17.509 1.00 3.00 O ATOM 130 CB ILE A 9 3.140 -6.008 -18.058 1.00 10.15 C ATOM 131 CG1 ILE A 9 2.975 -7.441 -18.567 1.00 72.12 C ATOM 132 CG2 ILE A 9 4.049 -5.975 -16.838 1.00 41.01 C ATOM 133 CD1 ILE A 9 2.550 -7.522 -20.017 1.00 2.22 C ATOM 0 H ILE A 9 1.386 -5.947 -15.731 1.00 72.14 H new ATOM 0 HA ILE A 9 1.669 -4.440 -18.228 1.00 14.41 H new ATOM 0 HB ILE A 9 3.600 -5.413 -18.847 1.00 10.15 H new ATOM 0 HG12 ILE A 9 3.918 -7.973 -18.443 1.00 72.12 H new ATOM 0 HG13 ILE A 9 2.236 -7.954 -17.951 1.00 72.12 H new ATOM 0 HG21 ILE A 9 5.016 -6.409 -17.093 1.00 41.01 H new ATOM 0 HG22 ILE A 9 4.188 -4.943 -16.516 1.00 41.01 H new ATOM 0 HG23 ILE A 9 3.595 -6.549 -16.030 1.00 41.01 H new ATOM 0 HD11 ILE A 9 2.453 -8.567 -20.310 1.00 2.22 H new ATOM 0 HD12 ILE A 9 1.591 -7.019 -20.144 1.00 2.22 H new ATOM 0 HD13 ILE A 9 3.299 -7.038 -20.643 1.00 2.22 H new ATOM 145 N TYR A 10 0.155 -6.077 -19.397 1.00 74.45 N ATOM 146 CA TYR A 10 -0.900 -6.903 -19.975 1.00 3.23 C ATOM 147 C TYR A 10 -0.403 -7.627 -21.222 1.00 70.21 C ATOM 148 O TYR A 10 0.471 -7.133 -21.935 1.00 60.21 O ATOM 149 CB TYR A 10 -2.117 -6.044 -20.321 1.00 1.31 C ATOM 150 CG TYR A 10 -2.065 -5.453 -21.712 1.00 34.21 C ATOM 151 CD1 TYR A 10 -1.377 -4.272 -21.961 1.00 61.22 C ATOM 152 CD2 TYR A 10 -2.706 -6.075 -22.776 1.00 63.34 C ATOM 153 CE1 TYR A 10 -1.328 -3.728 -23.230 1.00 64.43 C ATOM 154 CE2 TYR A 10 -2.660 -5.540 -24.049 1.00 14.41 C ATOM 155 CZ TYR A 10 -1.970 -4.366 -24.271 1.00 34.02 C ATOM 156 OH TYR A 10 -1.924 -3.828 -25.537 1.00 32.54 O ATOM 0 H TYR A 10 0.449 -5.297 -19.984 1.00 74.45 H new ATOM 0 HA TYR A 10 -1.189 -7.649 -19.235 1.00 3.23 H new ATOM 0 HB2 TYR A 10 -3.018 -6.650 -20.226 1.00 1.31 H new ATOM 0 HB3 TYR A 10 -2.199 -5.235 -19.595 1.00 1.31 H new ATOM 0 HD1 TYR A 10 -0.872 -3.771 -21.149 1.00 61.22 H new ATOM 0 HD2 TYR A 10 -3.250 -6.992 -22.605 1.00 63.34 H new ATOM 0 HE1 TYR A 10 -0.790 -2.808 -23.406 1.00 64.43 H new ATOM 0 HE2 TYR A 10 -3.161 -6.038 -24.866 1.00 14.41 H new ATOM 0 HH TYR A 10 -1.085 -3.335 -25.652 1.00 32.54 H new ATOM 166 N CYS A 11 -0.967 -8.802 -21.480 1.00 75.20 N ATOM 167 CA CYS A 11 -0.584 -9.597 -22.641 1.00 13.14 C ATOM 168 C CYS A 11 -1.763 -10.423 -23.148 1.00 11.15 C ATOM 169 O CYS A 11 -2.316 -11.246 -22.420 1.00 23.44 O ATOM 170 CB CYS A 11 0.585 -10.519 -22.290 1.00 43.10 C ATOM 171 SG CYS A 11 1.517 -11.120 -23.735 1.00 60.32 S ATOM 0 H CYS A 11 -1.692 -9.225 -20.900 1.00 75.20 H new ATOM 0 HA CYS A 11 -0.275 -8.914 -23.432 1.00 13.14 H new ATOM 0 HB2 CYS A 11 1.267 -9.987 -21.627 1.00 43.10 H new ATOM 0 HB3 CYS A 11 0.204 -11.376 -21.735 1.00 43.10 H new ATOM 176 N ASN A 12 -2.142 -10.196 -24.401 1.00 40.21 N ATOM 177 CA ASN A 12 -3.255 -10.918 -25.006 1.00 31.41 C ATOM 178 C ASN A 12 -2.770 -11.809 -26.145 1.00 73.44 C ATOM 179 O ASN A 12 -2.745 -11.394 -27.304 1.00 70.11 O ATOM 180 CB ASN A 12 -4.307 -9.935 -25.524 1.00 61.52 C ATOM 181 CG ASN A 12 -4.792 -8.986 -24.446 1.00 33.12 C ATOM 182 OD1 ASN A 12 -4.586 -7.775 -24.530 1.00 71.44 O ATOM 183 ND2 ASN A 12 -5.441 -9.533 -23.424 1.00 61.33 N ATOM 0 H ASN A 12 -1.695 -9.518 -25.017 1.00 40.21 H new ATOM 0 HA ASN A 12 -3.705 -11.550 -24.240 1.00 31.41 H new ATOM 0 HB2 ASN A 12 -3.887 -9.359 -26.349 1.00 61.52 H new ATOM 0 HB3 ASN A 12 -5.155 -10.492 -25.923 1.00 61.52 H new ATOM 0 HD21 ASN A 12 -5.791 -8.944 -22.668 1.00 61.33 H new ATOM 0 HD22 ASN A 12 -5.589 -10.542 -23.395 1.00 61.33 H new ATOM 190 N ARG A 13 -2.387 -13.036 -25.808 1.00 22.32 N ATOM 191 CA ARG A 13 -1.902 -13.986 -26.802 1.00 72.01 C ATOM 192 C ARG A 13 -2.957 -14.234 -27.877 1.00 1.14 C ATOM 193 O ARG A 13 -2.649 -14.732 -28.959 1.00 70.53 O ATOM 194 CB ARG A 13 -1.520 -15.308 -26.133 1.00 14.53 C ATOM 195 CG ARG A 13 -0.020 -15.514 -26.005 1.00 30.24 C ATOM 196 CD ARG A 13 0.304 -16.842 -25.339 1.00 65.50 C ATOM 197 NE ARG A 13 1.248 -17.633 -26.125 1.00 41.53 N ATOM 198 CZ ARG A 13 1.864 -18.715 -25.663 1.00 61.04 C ATOM 199 NH1 ARG A 13 1.636 -19.134 -24.426 1.00 65.23 N ATOM 200 NH2 ARG A 13 2.709 -19.381 -26.440 1.00 23.02 N ATOM 0 H ARG A 13 -2.403 -13.396 -24.854 1.00 22.32 H new ATOM 0 HA ARG A 13 -1.018 -13.558 -27.275 1.00 72.01 H new ATOM 0 HB2 ARG A 13 -1.970 -15.347 -25.141 1.00 14.53 H new ATOM 0 HB3 ARG A 13 -1.944 -16.132 -26.707 1.00 14.53 H new ATOM 0 HG2 ARG A 13 0.439 -15.480 -26.993 1.00 30.24 H new ATOM 0 HG3 ARG A 13 0.412 -14.699 -25.424 1.00 30.24 H new ATOM 0 HD2 ARG A 13 0.721 -16.659 -24.349 1.00 65.50 H new ATOM 0 HD3 ARG A 13 -0.615 -17.410 -25.197 1.00 65.50 H new ATOM 0 HE ARG A 13 1.445 -17.338 -27.081 1.00 41.53 H new ATOM 0 HH11 ARG A 13 0.986 -18.625 -23.827 1.00 65.23 H new ATOM 0 HH12 ARG A 13 2.110 -19.965 -24.074 1.00 65.23 H new ATOM 0 HH21 ARG A 13 2.886 -19.062 -27.393 1.00 23.02 H new ATOM 0 HH22 ARG A 13 3.182 -20.212 -26.085 1.00 23.02 H new ATOM 214 N ARG A 14 -4.201 -13.883 -27.569 1.00 52.21 N ATOM 215 CA ARG A 14 -5.302 -14.069 -28.507 1.00 45.33 C ATOM 216 C ARG A 14 -5.267 -13.007 -29.603 1.00 61.30 C ATOM 217 O ARG A 14 -5.232 -13.327 -30.792 1.00 10.21 O ATOM 218 CB ARG A 14 -6.642 -14.014 -27.772 1.00 22.22 C ATOM 219 CG ARG A 14 -6.939 -15.261 -26.955 1.00 13.11 C ATOM 220 CD ARG A 14 -7.627 -14.916 -25.643 1.00 22.30 C ATOM 221 NE ARG A 14 -7.612 -16.037 -24.707 1.00 14.04 N ATOM 222 CZ ARG A 14 -8.208 -16.011 -23.520 1.00 14.32 C ATOM 223 NH1 ARG A 14 -8.863 -14.927 -23.127 1.00 0.32 N ATOM 224 NH2 ARG A 14 -8.151 -17.071 -22.723 1.00 41.45 N ATOM 0 H ARG A 14 -4.472 -13.468 -26.677 1.00 52.21 H new ATOM 0 HA ARG A 14 -5.190 -15.049 -28.970 1.00 45.33 H new ATOM 0 HB2 ARG A 14 -6.650 -13.147 -27.112 1.00 22.22 H new ATOM 0 HB3 ARG A 14 -7.440 -13.868 -28.500 1.00 22.22 H new ATOM 0 HG2 ARG A 14 -7.572 -15.934 -27.533 1.00 13.11 H new ATOM 0 HG3 ARG A 14 -6.010 -15.794 -26.751 1.00 13.11 H new ATOM 0 HD2 ARG A 14 -7.132 -14.058 -25.189 1.00 22.30 H new ATOM 0 HD3 ARG A 14 -8.658 -14.622 -25.840 1.00 22.30 H new ATOM 0 HE ARG A 14 -7.117 -16.886 -24.980 1.00 14.04 H new ATOM 0 HH11 ARG A 14 -8.910 -14.111 -23.737 1.00 0.32 H new ATOM 0 HH12 ARG A 14 -9.320 -14.910 -22.215 1.00 0.32 H new ATOM 0 HH21 ARG A 14 -7.649 -17.907 -23.022 1.00 41.45 H new ATOM 0 HH22 ARG A 14 -8.609 -17.049 -21.812 1.00 41.45 H new ATOM 238 N THR A 15 -5.277 -11.742 -29.195 1.00 33.11 N ATOM 239 CA THR A 15 -5.249 -10.634 -30.141 1.00 1.43 C ATOM 240 C THR A 15 -3.820 -10.177 -30.410 1.00 64.43 C ATOM 241 O THR A 15 -3.596 -9.153 -31.053 1.00 44.41 O ATOM 242 CB THR A 15 -6.070 -9.436 -29.627 1.00 42.31 C ATOM 243 OG1 THR A 15 -5.926 -8.325 -30.519 1.00 4.42 O ATOM 244 CG2 THR A 15 -5.623 -9.033 -28.230 1.00 2.40 C ATOM 0 H THR A 15 -5.304 -11.459 -28.215 1.00 33.11 H new ATOM 0 HA THR A 15 -5.692 -10.998 -31.068 1.00 1.43 H new ATOM 0 HB THR A 15 -7.118 -9.733 -29.584 1.00 42.31 H new ATOM 0 HG1 THR A 15 -5.262 -8.541 -31.206 1.00 4.42 H new ATOM 0 HG21 THR A 15 -6.217 -8.185 -27.888 1.00 2.40 H new ATOM 0 HG22 THR A 15 -5.761 -9.872 -27.548 1.00 2.40 H new ATOM 0 HG23 THR A 15 -4.570 -8.753 -28.252 1.00 2.40 H new ATOM 252 N GLY A 16 -2.854 -10.946 -29.915 1.00 33.10 N ATOM 253 CA GLY A 16 -1.458 -10.604 -30.114 1.00 31.11 C ATOM 254 C GLY A 16 -1.156 -9.165 -29.746 1.00 25.12 C ATOM 255 O GLY A 16 -0.856 -8.344 -30.613 1.00 62.10 O ATOM 0 H GLY A 16 -3.014 -11.800 -29.380 1.00 33.10 H new ATOM 0 HA2 GLY A 16 -0.835 -11.268 -29.514 1.00 31.11 H new ATOM 0 HA3 GLY A 16 -1.191 -10.773 -31.157 1.00 31.11 H new ATOM 259 N LYS A 17 -1.235 -8.857 -28.456 1.00 13.31 N ATOM 260 CA LYS A 17 -0.968 -7.507 -27.973 1.00 53.15 C ATOM 261 C LYS A 17 -0.530 -7.528 -26.513 1.00 22.03 C ATOM 262 O LYS A 17 -1.292 -7.926 -25.631 1.00 24.11 O ATOM 263 CB LYS A 17 -2.214 -6.631 -28.131 1.00 24.44 C ATOM 264 CG LYS A 17 -2.501 -6.235 -29.568 1.00 43.34 C ATOM 265 CD LYS A 17 -3.669 -5.267 -29.657 1.00 43.12 C ATOM 266 CE LYS A 17 -4.304 -5.285 -31.039 1.00 61.11 C ATOM 267 NZ LYS A 17 -3.482 -4.547 -32.037 1.00 44.23 N ATOM 0 H LYS A 17 -1.482 -9.525 -27.725 1.00 13.31 H new ATOM 0 HA LYS A 17 -0.158 -7.088 -28.570 1.00 53.15 H new ATOM 0 HB2 LYS A 17 -3.076 -7.165 -27.731 1.00 24.44 H new ATOM 0 HB3 LYS A 17 -2.092 -5.729 -27.532 1.00 24.44 H new ATOM 0 HG2 LYS A 17 -1.613 -5.777 -30.004 1.00 43.34 H new ATOM 0 HG3 LYS A 17 -2.721 -7.127 -30.155 1.00 43.34 H new ATOM 0 HD2 LYS A 17 -4.417 -5.528 -28.908 1.00 43.12 H new ATOM 0 HD3 LYS A 17 -3.326 -4.259 -29.426 1.00 43.12 H new ATOM 0 HE2 LYS A 17 -4.432 -6.317 -31.366 1.00 61.11 H new ATOM 0 HE3 LYS A 17 -5.298 -4.841 -30.988 1.00 61.11 H new ATOM 0 HZ1 LYS A 17 -3.949 -4.583 -32.966 1.00 44.23 H new ATOM 0 HZ2 LYS A 17 -3.380 -3.556 -31.738 1.00 44.23 H new ATOM 0 HZ3 LYS A 17 -2.542 -4.986 -32.105 1.00 44.23 H new ATOM 281 N CYS A 18 0.702 -7.096 -26.263 1.00 52.11 N ATOM 282 CA CYS A 18 1.242 -7.064 -24.909 1.00 52.03 C ATOM 283 C CYS A 18 1.980 -5.754 -24.649 1.00 63.20 C ATOM 284 O CYS A 18 2.428 -5.088 -25.581 1.00 43.45 O ATOM 285 CB CYS A 18 2.185 -8.247 -24.686 1.00 65.31 C ATOM 286 SG CYS A 18 1.530 -9.842 -25.274 1.00 62.13 S ATOM 0 H CYS A 18 1.345 -6.763 -26.981 1.00 52.11 H new ATOM 0 HA CYS A 18 0.409 -7.136 -24.210 1.00 52.03 H new ATOM 0 HB2 CYS A 18 3.129 -8.046 -25.192 1.00 65.31 H new ATOM 0 HB3 CYS A 18 2.405 -8.327 -23.621 1.00 65.31 H new ATOM 291 N GLN A 19 2.103 -5.393 -23.376 1.00 34.22 N ATOM 292 CA GLN A 19 2.786 -4.163 -22.993 1.00 62.42 C ATOM 293 C GLN A 19 2.751 -3.968 -21.481 1.00 75.50 C ATOM 294 O GLN A 19 1.901 -4.534 -20.792 1.00 52.25 O ATOM 295 CB GLN A 19 2.146 -2.961 -23.690 1.00 31.34 C ATOM 296 CG GLN A 19 2.104 -1.710 -22.827 1.00 72.12 C ATOM 297 CD GLN A 19 1.437 -0.542 -23.526 1.00 53.21 C ATOM 298 OE1 GLN A 19 0.915 -0.681 -24.633 1.00 31.33 O ATOM 299 NE2 GLN A 19 1.450 0.619 -22.882 1.00 41.54 N ATOM 0 H GLN A 19 1.739 -5.935 -22.592 1.00 34.22 H new ATOM 0 HA GLN A 19 3.827 -4.243 -23.306 1.00 62.42 H new ATOM 0 HB2 GLN A 19 2.699 -2.744 -24.604 1.00 31.34 H new ATOM 0 HB3 GLN A 19 1.130 -3.222 -23.987 1.00 31.34 H new ATOM 0 HG2 GLN A 19 1.570 -1.929 -21.902 1.00 72.12 H new ATOM 0 HG3 GLN A 19 3.120 -1.430 -22.549 1.00 72.12 H new ATOM 0 HE21 GLN A 19 1.894 0.689 -21.966 1.00 41.54 H new ATOM 0 HE22 GLN A 19 1.016 1.441 -23.303 1.00 41.54 H new ATOM 308 N ARG A 20 3.679 -3.166 -20.971 1.00 15.52 N ATOM 309 CA ARG A 20 3.754 -2.898 -19.540 1.00 11.43 C ATOM 310 C ARG A 20 3.528 -1.416 -19.251 1.00 61.33 C ATOM 311 O ARG A 20 4.160 -0.551 -19.858 1.00 63.52 O ATOM 312 CB ARG A 20 5.113 -3.334 -18.988 1.00 75.14 C ATOM 313 CG ARG A 20 5.934 -2.190 -18.418 1.00 5.10 C ATOM 314 CD ARG A 20 7.207 -2.694 -17.755 1.00 72.33 C ATOM 315 NE ARG A 20 8.229 -3.054 -18.735 1.00 13.32 N ATOM 316 CZ ARG A 20 9.519 -3.167 -18.442 1.00 65.23 C ATOM 317 NH1 ARG A 20 9.944 -2.951 -17.205 1.00 13.11 N ATOM 318 NH2 ARG A 20 10.389 -3.498 -19.389 1.00 32.25 N ATOM 0 H ARG A 20 4.390 -2.690 -21.527 1.00 15.52 H new ATOM 0 HA ARG A 20 2.968 -3.471 -19.047 1.00 11.43 H new ATOM 0 HB2 ARG A 20 4.957 -4.081 -18.210 1.00 75.14 H new ATOM 0 HB3 ARG A 20 5.681 -3.816 -19.783 1.00 75.14 H new ATOM 0 HG2 ARG A 20 6.189 -1.492 -19.215 1.00 5.10 H new ATOM 0 HG3 ARG A 20 5.337 -1.639 -17.691 1.00 5.10 H new ATOM 0 HD2 ARG A 20 7.598 -1.925 -17.089 1.00 72.33 H new ATOM 0 HD3 ARG A 20 6.975 -3.562 -17.138 1.00 72.33 H new ATOM 0 HE ARG A 20 7.936 -3.228 -19.696 1.00 13.32 H new ATOM 0 HH11 ARG A 20 9.279 -2.697 -16.474 1.00 13.11 H new ATOM 0 HH12 ARG A 20 10.936 -3.039 -16.984 1.00 13.11 H new ATOM 0 HH21 ARG A 20 10.066 -3.666 -20.342 1.00 32.25 H new ATOM 0 HH22 ARG A 20 11.380 -3.585 -19.163 1.00 32.25 H new ATOM 332 N PHE A 21 2.622 -1.131 -18.322 1.00 23.23 N ATOM 333 CA PHE A 21 2.312 0.245 -17.954 1.00 14.33 C ATOM 334 C PHE A 21 3.143 0.688 -16.753 1.00 51.23 C ATOM 335 O PHE A 21 2.650 0.732 -15.627 1.00 34.10 O ATOM 336 CB PHE A 21 0.821 0.387 -17.637 1.00 24.24 C ATOM 337 CG PHE A 21 -0.073 0.055 -18.797 1.00 45.32 C ATOM 338 CD1 PHE A 21 0.233 -0.996 -19.646 1.00 21.31 C ATOM 339 CD2 PHE A 21 -1.218 0.796 -19.040 1.00 33.33 C ATOM 340 CE1 PHE A 21 -0.588 -1.304 -20.715 1.00 24.44 C ATOM 341 CE2 PHE A 21 -2.043 0.492 -20.106 1.00 40.14 C ATOM 342 CZ PHE A 21 -1.727 -0.558 -20.946 1.00 24.34 C ATOM 0 H PHE A 21 2.090 -1.835 -17.810 1.00 23.23 H new ATOM 0 HA PHE A 21 2.559 0.885 -18.801 1.00 14.33 H new ATOM 0 HB2 PHE A 21 0.572 -0.264 -16.799 1.00 24.24 H new ATOM 0 HB3 PHE A 21 0.622 1.409 -17.316 1.00 24.24 H new ATOM 0 HD1 PHE A 21 1.123 -1.582 -19.471 1.00 21.31 H new ATOM 0 HD2 PHE A 21 -1.469 1.620 -18.389 1.00 33.33 H new ATOM 0 HE1 PHE A 21 -0.339 -2.127 -21.369 1.00 24.44 H new ATOM 0 HE2 PHE A 21 -2.935 1.075 -20.282 1.00 40.14 H new ATOM 0 HZ PHE A 21 -2.369 -0.795 -21.781 1.00 24.34 H new