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 180:sc= -0.236 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 THR OG1 : rot -8:sc= 1.09 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.0725 K(o=-0.072,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 93 N PRO A 7 5.834 -4.834 -11.021 1.00 73.44 N ATOM 94 CA PRO A 7 5.112 -3.967 -11.957 1.00 0.31 C ATOM 95 C PRO A 7 3.900 -4.658 -12.572 1.00 30.23 C ATOM 96 O PRO A 7 3.675 -5.849 -12.352 1.00 45.10 O ATOM 97 CB PRO A 7 6.156 -3.660 -13.034 1.00 31.14 C ATOM 98 CG PRO A 7 7.102 -4.810 -12.983 1.00 35.21 C ATOM 99 CD PRO A 7 7.148 -5.245 -11.544 1.00 74.23 C ATOM 0 HA PRO A 7 4.713 -3.080 -11.465 1.00 0.31 H new ATOM 0 HB2 PRO A 7 5.695 -3.570 -14.018 1.00 31.14 H new ATOM 0 HB3 PRO A 7 6.667 -2.718 -12.833 1.00 31.14 H new ATOM 0 HG2 PRO A 7 6.763 -5.623 -13.626 1.00 35.21 H new ATOM 0 HG3 PRO A 7 8.092 -4.517 -13.334 1.00 35.21 H new ATOM 0 HD2 PRO A 7 7.298 -6.321 -11.454 1.00 74.23 H new ATOM 0 HD3 PRO A 7 7.964 -4.764 -11.005 1.00 74.23 H new ATOM 107 N ILE A 8 3.123 -3.905 -13.342 1.00 55.02 N ATOM 108 CA ILE A 8 1.934 -4.447 -13.990 1.00 4.14 C ATOM 109 C ILE A 8 2.095 -4.467 -15.506 1.00 24.12 C ATOM 110 O ILE A 8 2.346 -3.434 -16.127 1.00 52.12 O ATOM 111 CB ILE A 8 0.677 -3.635 -13.629 1.00 14.41 C ATOM 112 CG1 ILE A 8 1.010 -2.143 -13.557 1.00 54.10 C ATOM 113 CG2 ILE A 8 0.095 -4.117 -12.309 1.00 30.25 C ATOM 114 CD1 ILE A 8 -0.161 -1.246 -13.893 1.00 10.44 C ATOM 0 H ILE A 8 3.295 -2.918 -13.533 1.00 55.02 H new ATOM 0 HA ILE A 8 1.814 -5.468 -13.627 1.00 4.14 H new ATOM 0 HB ILE A 8 -0.070 -3.785 -14.409 1.00 14.41 H new ATOM 0 HG12 ILE A 8 1.363 -1.906 -12.553 1.00 54.10 H new ATOM 0 HG13 ILE A 8 1.830 -1.928 -14.242 1.00 54.10 H new ATOM 0 HG21 ILE A 8 -0.793 -3.533 -12.068 1.00 30.25 H new ATOM 0 HG22 ILE A 8 -0.175 -5.170 -12.393 1.00 30.25 H new ATOM 0 HG23 ILE A 8 0.835 -3.994 -11.519 1.00 30.25 H new ATOM 0 HD11 ILE A 8 0.147 -0.203 -13.822 1.00 10.44 H new ATOM 0 HD12 ILE A 8 -0.500 -1.456 -14.907 1.00 10.44 H new ATOM 0 HD13 ILE A 8 -0.975 -1.432 -13.192 1.00 10.44 H new ATOM 126 N ILE A 9 1.948 -5.649 -16.095 1.00 42.22 N ATOM 127 CA ILE A 9 2.074 -5.803 -17.539 1.00 43.32 C ATOM 128 C ILE A 9 1.020 -6.761 -18.084 1.00 44.41 C ATOM 129 O ILE A 9 0.693 -7.765 -17.452 1.00 10.14 O ATOM 130 CB ILE A 9 3.472 -6.318 -17.930 1.00 72.34 C ATOM 131 CG1 ILE A 9 3.374 -7.731 -18.511 1.00 2.34 C ATOM 132 CG2 ILE A 9 4.400 -6.298 -16.726 1.00 5.25 C ATOM 133 CD1 ILE A 9 2.946 -7.760 -19.961 1.00 44.22 C ATOM 0 H ILE A 9 1.742 -6.514 -15.595 1.00 42.22 H new ATOM 0 HA ILE A 9 1.924 -4.816 -17.976 1.00 43.32 H new ATOM 0 HB ILE A 9 3.886 -5.659 -18.693 1.00 72.34 H new ATOM 0 HG12 ILE A 9 4.343 -8.222 -18.417 1.00 2.34 H new ATOM 0 HG13 ILE A 9 2.665 -8.310 -17.920 1.00 2.34 H new ATOM 0 HG21 ILE A 9 5.384 -6.665 -17.019 1.00 5.25 H new ATOM 0 HG22 ILE A 9 4.489 -5.278 -16.352 1.00 5.25 H new ATOM 0 HG23 ILE A 9 3.993 -6.937 -15.942 1.00 5.25 H new ATOM 0 HD11 ILE A 9 2.898 -8.793 -20.306 1.00 44.22 H new ATOM 0 HD12 ILE A 9 1.963 -7.299 -20.060 1.00 44.22 H new ATOM 0 HD13 ILE A 9 3.668 -7.209 -20.564 1.00 44.22 H new ATOM 145 N TYR A 10 0.494 -6.444 -19.262 1.00 31.12 N ATOM 146 CA TYR A 10 -0.524 -7.276 -19.892 1.00 62.35 C ATOM 147 C TYR A 10 0.008 -7.909 -21.175 1.00 32.11 C ATOM 148 O TYR A 10 0.861 -7.339 -21.856 1.00 12.34 O ATOM 149 CB TYR A 10 -1.772 -6.447 -20.199 1.00 72.31 C ATOM 150 CG TYR A 10 -1.738 -5.781 -21.556 1.00 11.53 C ATOM 151 CD1 TYR A 10 -2.336 -6.376 -22.659 1.00 72.35 C ATOM 152 CD2 TYR A 10 -1.107 -4.556 -21.734 1.00 52.42 C ATOM 153 CE1 TYR A 10 -2.307 -5.771 -23.901 1.00 70.21 C ATOM 154 CE2 TYR A 10 -1.074 -3.943 -22.972 1.00 15.44 C ATOM 155 CZ TYR A 10 -1.675 -4.554 -24.052 1.00 35.30 C ATOM 156 OH TYR A 10 -1.644 -3.948 -25.287 1.00 2.44 O ATOM 0 H TYR A 10 0.756 -5.617 -19.799 1.00 31.12 H new ATOM 0 HA TYR A 10 -0.787 -8.073 -19.197 1.00 62.35 H new ATOM 0 HB2 TYR A 10 -2.649 -7.092 -20.142 1.00 72.31 H new ATOM 0 HB3 TYR A 10 -1.888 -5.682 -19.431 1.00 72.31 H new ATOM 0 HD1 TYR A 10 -2.832 -7.328 -22.544 1.00 72.35 H new ATOM 0 HD2 TYR A 10 -0.634 -4.075 -20.891 1.00 52.42 H new ATOM 0 HE1 TYR A 10 -2.776 -6.248 -24.749 1.00 70.21 H new ATOM 0 HE2 TYR A 10 -0.580 -2.990 -23.093 1.00 15.44 H new ATOM 0 HH TYR A 10 -1.162 -3.097 -25.222 1.00 2.44 H new ATOM 166 N CYS A 11 -0.503 -9.092 -21.499 1.00 31.22 N ATOM 167 CA CYS A 11 -0.082 -9.805 -22.699 1.00 0.11 C ATOM 168 C CYS A 11 -1.232 -10.624 -23.277 1.00 34.01 C ATOM 169 O CYS A 11 -1.735 -11.546 -22.636 1.00 11.44 O ATOM 170 CB CYS A 11 1.103 -10.720 -22.384 1.00 72.42 C ATOM 171 SG CYS A 11 2.383 -10.751 -23.680 1.00 4.25 S ATOM 0 H CYS A 11 -1.210 -9.577 -20.947 1.00 31.22 H new ATOM 0 HA CYS A 11 0.224 -9.068 -23.441 1.00 0.11 H new ATOM 0 HB2 CYS A 11 1.558 -10.399 -21.447 1.00 72.42 H new ATOM 0 HB3 CYS A 11 0.734 -11.734 -22.228 1.00 72.42 H new ATOM 176 N ASN A 12 -1.643 -10.280 -24.493 1.00 74.43 N ATOM 177 CA ASN A 12 -2.735 -10.983 -25.158 1.00 64.33 C ATOM 178 C ASN A 12 -2.249 -11.654 -26.439 1.00 64.43 C ATOM 179 O ASN A 12 -2.334 -11.079 -27.524 1.00 44.13 O ATOM 180 CB ASN A 12 -3.874 -10.013 -25.478 1.00 20.51 C ATOM 181 CG ASN A 12 -5.111 -10.279 -24.641 1.00 42.24 C ATOM 182 OD1 ASN A 12 -5.765 -11.311 -24.791 1.00 21.15 O ATOM 183 ND2 ASN A 12 -5.437 -9.345 -23.756 1.00 12.05 N ATOM 0 H ASN A 12 -1.237 -9.519 -25.038 1.00 74.43 H new ATOM 0 HA ASN A 12 -3.103 -11.754 -24.481 1.00 64.33 H new ATOM 0 HB2 ASN A 12 -3.536 -8.991 -25.308 1.00 20.51 H new ATOM 0 HB3 ASN A 12 -4.129 -10.092 -26.535 1.00 20.51 H new ATOM 0 HD21 ASN A 12 -6.260 -9.467 -23.165 1.00 12.05 H new ATOM 0 HD22 ASN A 12 -4.865 -8.505 -23.667 1.00 12.05 H new ATOM 190 N ARG A 13 -1.740 -12.875 -26.305 1.00 43.22 N ATOM 191 CA ARG A 13 -1.240 -13.624 -27.451 1.00 64.24 C ATOM 192 C ARG A 13 -2.348 -13.859 -28.473 1.00 52.44 C ATOM 193 O ARG A 13 -2.082 -14.204 -29.625 1.00 2.33 O ATOM 194 CB ARG A 13 -0.658 -14.964 -26.997 1.00 74.42 C ATOM 195 CG ARG A 13 -1.698 -15.919 -26.432 1.00 4.44 C ATOM 196 CD ARG A 13 -1.081 -16.885 -25.432 1.00 12.30 C ATOM 197 NE ARG A 13 -2.093 -17.531 -24.601 1.00 22.44 N ATOM 198 CZ ARG A 13 -2.825 -18.564 -25.004 1.00 13.42 C ATOM 199 NH1 ARG A 13 -2.659 -19.064 -26.220 1.00 42.24 N ATOM 200 NH2 ARG A 13 -3.726 -19.098 -24.189 1.00 51.02 N ATOM 0 H ARG A 13 -1.663 -13.366 -25.414 1.00 43.22 H new ATOM 0 HA ARG A 13 -0.454 -13.035 -27.923 1.00 64.24 H new ATOM 0 HB2 ARG A 13 -0.161 -15.440 -27.842 1.00 74.42 H new ATOM 0 HB3 ARG A 13 0.105 -14.782 -26.240 1.00 74.42 H new ATOM 0 HG2 ARG A 13 -2.492 -15.350 -25.948 1.00 4.44 H new ATOM 0 HG3 ARG A 13 -2.159 -16.480 -27.245 1.00 4.44 H new ATOM 0 HD2 ARG A 13 -0.511 -17.645 -25.966 1.00 12.30 H new ATOM 0 HD3 ARG A 13 -0.378 -16.348 -24.795 1.00 12.30 H new ATOM 0 HE ARG A 13 -2.246 -17.169 -23.660 1.00 22.44 H new ATOM 0 HH11 ARG A 13 -1.968 -18.656 -26.849 1.00 42.24 H new ATOM 0 HH12 ARG A 13 -3.222 -19.857 -26.527 1.00 42.24 H new ATOM 0 HH21 ARG A 13 -3.857 -18.715 -23.253 1.00 51.02 H new ATOM 0 HH22 ARG A 13 -4.288 -19.891 -24.499 1.00 51.02 H new ATOM 214 N ARG A 14 -3.592 -13.669 -28.044 1.00 24.11 N ATOM 215 CA ARG A 14 -4.740 -13.862 -28.921 1.00 14.43 C ATOM 216 C ARG A 14 -4.828 -12.743 -29.955 1.00 72.20 C ATOM 217 O ARG A 14 -4.846 -12.996 -31.160 1.00 74.51 O ATOM 218 CB ARG A 14 -6.031 -13.915 -28.101 1.00 60.42 C ATOM 219 CG ARG A 14 -6.193 -15.199 -27.303 1.00 42.04 C ATOM 220 CD ARG A 14 -6.881 -14.944 -25.972 1.00 34.13 C ATOM 221 NE ARG A 14 -7.646 -16.103 -25.520 1.00 74.44 N ATOM 222 CZ ARG A 14 -8.830 -16.443 -26.020 1.00 4.22 C ATOM 223 NH1 ARG A 14 -9.380 -15.715 -26.982 1.00 32.50 N ATOM 224 NH2 ARG A 14 -9.464 -17.512 -25.557 1.00 34.20 N ATOM 0 H ARG A 14 -3.830 -13.382 -27.095 1.00 24.11 H new ATOM 0 HA ARG A 14 -4.611 -14.809 -29.445 1.00 14.43 H new ATOM 0 HB2 ARG A 14 -6.052 -13.067 -27.417 1.00 60.42 H new ATOM 0 HB3 ARG A 14 -6.883 -13.804 -28.772 1.00 60.42 H new ATOM 0 HG2 ARG A 14 -6.773 -15.918 -27.882 1.00 42.04 H new ATOM 0 HG3 ARG A 14 -5.214 -15.646 -27.128 1.00 42.04 H new ATOM 0 HD2 ARG A 14 -6.134 -14.688 -25.221 1.00 34.13 H new ATOM 0 HD3 ARG A 14 -7.546 -14.085 -26.066 1.00 34.13 H new ATOM 0 HE ARG A 14 -7.250 -16.683 -24.780 1.00 74.44 H new ATOM 0 HH11 ARG A 14 -8.895 -14.892 -27.340 1.00 32.50 H new ATOM 0 HH12 ARG A 14 -10.288 -15.978 -27.364 1.00 32.50 H new ATOM 0 HH21 ARG A 14 -9.043 -18.074 -24.817 1.00 34.20 H new ATOM 0 HH22 ARG A 14 -10.372 -17.772 -25.941 1.00 34.20 H new ATOM 238 N THR A 15 -4.883 -11.504 -29.476 1.00 72.13 N ATOM 239 CA THR A 15 -4.971 -10.347 -30.358 1.00 70.22 C ATOM 240 C THR A 15 -3.597 -9.730 -30.594 1.00 71.44 C ATOM 241 O THR A 15 -3.483 -8.642 -31.157 1.00 22.14 O ATOM 242 CB THR A 15 -5.912 -9.272 -29.782 1.00 43.13 C ATOM 243 OG1 THR A 15 -5.866 -8.094 -30.596 1.00 31.41 O ATOM 244 CG2 THR A 15 -5.524 -8.923 -28.353 1.00 42.55 C ATOM 0 H THR A 15 -4.868 -11.276 -28.482 1.00 72.13 H new ATOM 0 HA THR A 15 -5.374 -10.702 -31.306 1.00 70.22 H new ATOM 0 HB THR A 15 -6.926 -9.672 -29.779 1.00 43.13 H new ATOM 0 HG1 THR A 15 -5.157 -8.187 -31.266 1.00 31.41 H new ATOM 0 HG21 THR A 15 -6.202 -8.162 -27.967 1.00 42.55 H new ATOM 0 HG22 THR A 15 -5.588 -9.815 -27.730 1.00 42.55 H new ATOM 0 HG23 THR A 15 -4.503 -8.541 -28.336 1.00 42.55 H new ATOM 252 N GLY A 16 -2.555 -10.434 -30.162 1.00 11.15 N ATOM 253 CA GLY A 16 -1.202 -9.939 -30.336 1.00 70.20 C ATOM 254 C GLY A 16 -1.019 -8.542 -29.777 1.00 21.31 C ATOM 255 O GLY A 16 -0.894 -7.575 -30.529 1.00 30.41 O ATOM 0 H GLY A 16 -2.624 -11.338 -29.695 1.00 11.15 H new ATOM 0 HA2 GLY A 16 -0.504 -10.618 -29.845 1.00 70.20 H new ATOM 0 HA3 GLY A 16 -0.953 -9.938 -31.397 1.00 70.20 H new ATOM 259 N LYS A 17 -1.004 -8.434 -28.453 1.00 12.03 N ATOM 260 CA LYS A 17 -0.836 -7.145 -27.792 1.00 24.32 C ATOM 261 C LYS A 17 -0.236 -7.322 -26.400 1.00 40.33 C ATOM 262 O LYS A 17 -0.861 -7.904 -25.513 1.00 40.51 O ATOM 263 CB LYS A 17 -2.180 -6.421 -27.691 1.00 42.33 C ATOM 264 CG LYS A 17 -2.667 -5.856 -29.015 1.00 20.44 C ATOM 265 CD LYS A 17 -3.959 -5.075 -28.846 1.00 2.53 C ATOM 266 CE LYS A 17 -3.995 -3.855 -29.754 1.00 1.35 C ATOM 267 NZ LYS A 17 -5.383 -3.516 -30.173 1.00 31.13 N ATOM 0 H LYS A 17 -1.106 -9.224 -27.816 1.00 12.03 H new ATOM 0 HA LYS A 17 -0.151 -6.544 -28.391 1.00 24.32 H new ATOM 0 HB2 LYS A 17 -2.928 -7.113 -27.304 1.00 42.33 H new ATOM 0 HB3 LYS A 17 -2.093 -5.609 -26.969 1.00 42.33 H new ATOM 0 HG2 LYS A 17 -1.901 -5.206 -29.438 1.00 20.44 H new ATOM 0 HG3 LYS A 17 -2.822 -6.669 -29.724 1.00 20.44 H new ATOM 0 HD2 LYS A 17 -4.808 -5.721 -29.069 1.00 2.53 H new ATOM 0 HD3 LYS A 17 -4.062 -4.760 -27.808 1.00 2.53 H new ATOM 0 HE2 LYS A 17 -3.554 -3.004 -29.236 1.00 1.35 H new ATOM 0 HE3 LYS A 17 -3.384 -4.042 -30.637 1.00 1.35 H new ATOM 0 HZ1 LYS A 17 -5.365 -2.679 -30.790 1.00 31.13 H new ATOM 0 HZ2 LYS A 17 -5.795 -4.319 -30.690 1.00 31.13 H new ATOM 0 HZ3 LYS A 17 -5.960 -3.313 -29.332 1.00 31.13 H new ATOM 281 N CYS A 18 0.978 -6.815 -26.216 1.00 4.23 N ATOM 282 CA CYS A 18 1.662 -6.915 -24.932 1.00 64.12 C ATOM 283 C CYS A 18 2.306 -5.584 -24.553 1.00 61.44 C ATOM 284 O CYS A 18 2.660 -4.786 -25.421 1.00 33.23 O ATOM 285 CB CYS A 18 2.727 -8.013 -24.982 1.00 73.12 C ATOM 286 SG CYS A 18 3.076 -8.784 -23.369 1.00 61.11 S ATOM 0 H CYS A 18 1.509 -6.331 -26.940 1.00 4.23 H new ATOM 0 HA CYS A 18 0.922 -7.170 -24.173 1.00 64.12 H new ATOM 0 HB2 CYS A 18 2.404 -8.786 -25.680 1.00 73.12 H new ATOM 0 HB3 CYS A 18 3.650 -7.591 -25.378 1.00 73.12 H new ATOM 291 N GLN A 19 2.454 -5.354 -23.253 1.00 25.22 N ATOM 292 CA GLN A 19 3.055 -4.120 -22.760 1.00 21.54 C ATOM 293 C GLN A 19 3.012 -4.065 -21.236 1.00 71.21 C ATOM 294 O GLN A 19 2.217 -4.759 -20.602 1.00 74.24 O ATOM 295 CB GLN A 19 2.333 -2.907 -23.347 1.00 13.45 C ATOM 296 CG GLN A 19 2.233 -1.734 -22.384 1.00 73.11 C ATOM 297 CD GLN A 19 1.472 -0.561 -22.970 1.00 71.23 C ATOM 298 OE1 GLN A 19 0.247 -0.597 -23.086 1.00 54.34 O ATOM 299 NE2 GLN A 19 2.196 0.487 -23.343 1.00 41.45 N ATOM 0 H GLN A 19 2.166 -6.005 -22.522 1.00 25.22 H new ATOM 0 HA GLN A 19 4.098 -4.101 -23.077 1.00 21.54 H new ATOM 0 HB2 GLN A 19 2.856 -2.584 -24.247 1.00 13.45 H new ATOM 0 HB3 GLN A 19 1.329 -3.204 -23.651 1.00 13.45 H new ATOM 0 HG2 GLN A 19 1.740 -2.061 -21.469 1.00 73.11 H new ATOM 0 HG3 GLN A 19 3.236 -1.410 -22.107 1.00 73.11 H new ATOM 0 HE21 GLN A 19 3.209 0.474 -23.228 1.00 41.45 H new ATOM 0 HE22 GLN A 19 1.739 1.306 -23.744 1.00 41.45 H new ATOM 308 N ARG A 20 3.872 -3.236 -20.654 1.00 42.24 N ATOM 309 CA ARG A 20 3.933 -3.091 -19.205 1.00 21.41 C ATOM 310 C ARG A 20 3.624 -1.656 -18.788 1.00 62.41 C ATOM 311 O ARG A 20 4.208 -0.707 -19.312 1.00 73.31 O ATOM 312 CB ARG A 20 5.314 -3.498 -18.688 1.00 44.22 C ATOM 313 CG ARG A 20 6.074 -2.362 -18.023 1.00 2.21 C ATOM 314 CD ARG A 20 7.378 -2.848 -17.409 1.00 14.03 C ATOM 315 NE ARG A 20 8.531 -2.114 -17.921 1.00 45.02 N ATOM 316 CZ ARG A 20 9.766 -2.269 -17.457 1.00 4.00 C ATOM 317 NH1 ARG A 20 10.006 -3.128 -16.476 1.00 4.55 N ATOM 318 NH2 ARG A 20 10.765 -1.565 -17.975 1.00 55.31 N ATOM 0 H ARG A 20 4.537 -2.654 -21.164 1.00 42.24 H new ATOM 0 HA ARG A 20 3.181 -3.748 -18.768 1.00 21.41 H new ATOM 0 HB2 ARG A 20 5.200 -4.314 -17.975 1.00 44.22 H new ATOM 0 HB3 ARG A 20 5.905 -3.882 -19.519 1.00 44.22 H new ATOM 0 HG2 ARG A 20 6.284 -1.584 -18.757 1.00 2.21 H new ATOM 0 HG3 ARG A 20 5.452 -1.911 -17.250 1.00 2.21 H new ATOM 0 HD2 ARG A 20 7.331 -2.739 -16.325 1.00 14.03 H new ATOM 0 HD3 ARG A 20 7.503 -3.911 -17.618 1.00 14.03 H new ATOM 0 HE ARG A 20 8.380 -1.445 -18.676 1.00 45.02 H new ATOM 0 HH11 ARG A 20 9.241 -3.672 -16.076 1.00 4.55 H new ATOM 0 HH12 ARG A 20 10.955 -3.245 -16.122 1.00 4.55 H new ATOM 0 HH21 ARG A 20 10.585 -0.904 -18.730 1.00 55.31 H new ATOM 0 HH22 ARG A 20 11.713 -1.685 -17.618 1.00 55.31 H new ATOM 332 N PHE A 21 2.703 -1.506 -17.843 1.00 14.24 N ATOM 333 CA PHE A 21 2.315 -0.187 -17.356 1.00 53.23 C ATOM 334 C PHE A 21 3.106 0.186 -16.106 1.00 51.20 C ATOM 335 O PHE A 21 2.562 0.761 -15.164 1.00 53.23 O ATOM 336 CB PHE A 21 0.815 -0.152 -17.054 1.00 22.01 C ATOM 337 CG PHE A 21 -0.045 -0.428 -18.254 1.00 1.10 C ATOM 338 CD1 PHE A 21 0.326 -1.387 -19.183 1.00 12.21 C ATOM 339 CD2 PHE A 21 -1.224 0.272 -18.453 1.00 41.14 C ATOM 340 CE1 PHE A 21 -0.464 -1.643 -20.288 1.00 64.42 C ATOM 341 CE2 PHE A 21 -2.017 0.020 -19.556 1.00 75.44 C ATOM 342 CZ PHE A 21 -1.636 -0.938 -20.476 1.00 32.44 C ATOM 0 H PHE A 21 2.211 -2.281 -17.399 1.00 14.24 H new ATOM 0 HA PHE A 21 2.538 0.541 -18.136 1.00 53.23 H new ATOM 0 HB2 PHE A 21 0.591 -0.886 -16.280 1.00 22.01 H new ATOM 0 HB3 PHE A 21 0.557 0.827 -16.649 1.00 22.01 H new ATOM 0 HD1 PHE A 21 1.243 -1.941 -19.042 1.00 12.21 H new ATOM 0 HD2 PHE A 21 -1.526 1.023 -17.738 1.00 41.14 H new ATOM 0 HE1 PHE A 21 -0.165 -2.394 -21.004 1.00 64.42 H new ATOM 0 HE2 PHE A 21 -2.934 0.572 -19.699 1.00 75.44 H new ATOM 0 HZ PHE A 21 -2.253 -1.135 -21.340 1.00 32.44 H new