USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 168 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 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -158:sc= -0.0981 (180deg=-0.584) USER MOD Single : A 14 THR OG1 : rot 121:sc= 1.16 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0721) USER MOD Single : A 22 THR OG1 : rot -60:sc= 0.314 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.773 K(o=-0.77,f=-5.2!) USER MOD Single : A 28 THR OG1 : rot 180:sc=-0.00135 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 4.062 4.527 -4.933 1.00 0.59 N ATOM 88 CA VAL A 8 3.412 5.770 -5.341 1.00 0.57 C ATOM 89 C VAL A 8 2.164 6.060 -4.511 1.00 0.57 C ATOM 90 O VAL A 8 1.635 5.175 -3.833 1.00 0.65 O ATOM 91 CB VAL A 8 3.031 5.748 -6.836 1.00 0.88 C ATOM 92 CG1 VAL A 8 4.272 5.627 -7.705 1.00 1.16 C ATOM 93 CG2 VAL A 8 2.062 4.618 -7.139 1.00 0.96 C ATOM 0 HA VAL A 8 4.140 6.563 -5.170 1.00 0.57 H new ATOM 0 HB VAL A 8 2.535 6.691 -7.066 1.00 0.88 H new ATOM 0 HG11 VAL A 8 3.981 5.613 -8.755 1.00 1.16 H new ATOM 0 HG12 VAL A 8 4.929 6.477 -7.522 1.00 1.16 H new ATOM 0 HG13 VAL A 8 4.798 4.704 -7.462 1.00 1.16 H new ATOM 0 HG21 VAL A 8 1.812 4.628 -8.200 1.00 0.96 H new ATOM 0 HG22 VAL A 8 2.524 3.664 -6.884 1.00 0.96 H new ATOM 0 HG23 VAL A 8 1.154 4.750 -6.551 1.00 0.96 H new ATOM 103 N ALA A 9 1.708 7.309 -4.565 1.00 0.73 N ATOM 104 CA ALA A 9 0.515 7.741 -3.845 1.00 0.90 C ATOM 105 C ALA A 9 -0.690 6.876 -4.203 1.00 0.93 C ATOM 106 O ALA A 9 -0.910 6.549 -5.373 1.00 1.91 O ATOM 107 CB ALA A 9 0.220 9.201 -4.148 1.00 1.18 C ATOM 0 H ALA A 9 2.155 8.048 -5.108 1.00 0.73 H new ATOM 0 HA ALA A 9 0.706 7.629 -2.778 1.00 0.90 H new ATOM 0 HB1 ALA A 9 -0.673 9.512 -3.605 1.00 1.18 H new ATOM 0 HB2 ALA A 9 1.066 9.815 -3.838 1.00 1.18 H new ATOM 0 HB3 ALA A 9 0.055 9.324 -5.218 1.00 1.18 H new ATOM 113 N GLY A 10 -1.463 6.508 -3.193 1.00 0.53 N ATOM 114 CA GLY A 10 -2.579 5.608 -3.403 1.00 0.42 C ATOM 115 C GLY A 10 -2.184 4.171 -3.139 1.00 0.35 C ATOM 116 O GLY A 10 -3.035 3.287 -3.027 1.00 0.46 O ATOM 0 H GLY A 10 -1.338 6.817 -2.229 1.00 0.53 H new ATOM 0 HA2 GLY A 10 -3.403 5.887 -2.746 1.00 0.42 H new ATOM 0 HA3 GLY A 10 -2.940 5.706 -4.427 1.00 0.42 H new ATOM 120 N TYR A 11 -0.886 3.943 -3.041 1.00 0.31 N ATOM 121 CA TYR A 11 -0.362 2.620 -2.774 1.00 0.30 C ATOM 122 C TYR A 11 0.278 2.551 -1.398 1.00 0.38 C ATOM 123 O TYR A 11 0.713 3.561 -0.841 1.00 0.60 O ATOM 124 CB TYR A 11 0.664 2.214 -3.834 1.00 0.31 C ATOM 125 CG TYR A 11 0.060 1.677 -5.106 1.00 0.26 C ATOM 126 CD1 TYR A 11 -0.538 2.534 -6.012 1.00 0.46 C ATOM 127 CD2 TYR A 11 0.075 0.321 -5.398 1.00 0.31 C ATOM 128 CE1 TYR A 11 -1.103 2.064 -7.177 1.00 0.51 C ATOM 129 CE2 TYR A 11 -0.491 -0.163 -6.563 1.00 0.35 C ATOM 130 CZ TYR A 11 -1.033 0.659 -7.448 1.00 0.38 C ATOM 131 OH TYR A 11 -1.641 0.244 -8.612 1.00 0.50 O ATOM 0 H TYR A 11 -0.173 4.665 -3.144 1.00 0.31 H new ATOM 0 HA TYR A 11 -1.202 1.926 -2.807 1.00 0.30 H new ATOM 0 HB2 TYR A 11 1.282 3.079 -4.075 1.00 0.31 H new ATOM 0 HB3 TYR A 11 1.326 1.458 -3.412 1.00 0.31 H new ATOM 0 HD1 TYR A 11 -0.562 3.593 -5.802 1.00 0.46 H new ATOM 0 HD2 TYR A 11 0.536 -0.367 -4.705 1.00 0.31 H new ATOM 0 HE1 TYR A 11 -1.587 2.738 -7.869 1.00 0.51 H new ATOM 0 HE2 TYR A 11 -0.491 -1.226 -6.754 1.00 0.35 H new ATOM 0 HH TYR A 11 -1.538 -0.726 -8.707 1.00 0.50 H new ATOM 141 N MET A 12 0.316 1.351 -0.860 1.00 0.41 N ATOM 142 CA MET A 12 1.001 1.073 0.385 1.00 0.48 C ATOM 143 C MET A 12 2.101 0.065 0.116 1.00 0.45 C ATOM 144 O MET A 12 1.922 -0.847 -0.697 1.00 0.59 O ATOM 145 CB MET A 12 0.023 0.523 1.434 1.00 0.57 C ATOM 146 CG MET A 12 -0.773 -0.687 0.954 1.00 0.63 C ATOM 147 SD MET A 12 -1.950 -1.299 2.178 1.00 1.00 S ATOM 148 CE MET A 12 -0.835 -1.808 3.486 1.00 1.75 C ATOM 0 H MET A 12 -0.131 0.534 -1.277 1.00 0.41 H new ATOM 0 HA MET A 12 1.428 1.996 0.778 1.00 0.48 H new ATOM 0 HB2 MET A 12 0.581 0.248 2.329 1.00 0.57 H new ATOM 0 HB3 MET A 12 -0.671 1.313 1.721 1.00 0.57 H new ATOM 0 HG2 MET A 12 -1.311 -0.421 0.044 1.00 0.63 H new ATOM 0 HG3 MET A 12 -0.081 -1.488 0.693 1.00 0.63 H new ATOM 0 HE1 MET A 12 -1.331 -2.541 4.123 1.00 1.75 H new ATOM 0 HE2 MET A 12 0.059 -2.253 3.049 1.00 1.75 H new ATOM 0 HE3 MET A 12 -0.554 -0.940 4.083 1.00 1.75 H new ATOM 158 N ARG A 13 3.240 0.234 0.763 1.00 0.52 N ATOM 159 CA ARG A 13 4.341 -0.697 0.585 1.00 0.53 C ATOM 160 C ARG A 13 4.232 -1.808 1.617 1.00 0.52 C ATOM 161 O ARG A 13 4.518 -1.608 2.802 1.00 0.83 O ATOM 162 CB ARG A 13 5.694 0.007 0.702 1.00 0.72 C ATOM 163 CG ARG A 13 6.861 -0.863 0.267 1.00 1.27 C ATOM 164 CD ARG A 13 7.939 -0.921 1.331 1.00 1.36 C ATOM 165 NE ARG A 13 7.430 -1.465 2.593 1.00 1.42 N ATOM 166 CZ ARG A 13 8.204 -1.829 3.608 1.00 2.00 C ATOM 167 NH1 ARG A 13 9.520 -1.682 3.527 1.00 2.38 N ATOM 168 NH2 ARG A 13 7.657 -2.326 4.708 1.00 2.51 N ATOM 0 H ARG A 13 3.427 0.999 1.411 1.00 0.52 H new ATOM 0 HA ARG A 13 4.278 -1.120 -0.418 1.00 0.53 H new ATOM 0 HB2 ARG A 13 5.679 0.913 0.096 1.00 0.72 H new ATOM 0 HB3 ARG A 13 5.846 0.318 1.736 1.00 0.72 H new ATOM 0 HG2 ARG A 13 6.505 -1.871 0.053 1.00 1.27 H new ATOM 0 HG3 ARG A 13 7.283 -0.471 -0.659 1.00 1.27 H new ATOM 0 HD2 ARG A 13 8.766 -1.537 0.977 1.00 1.36 H new ATOM 0 HD3 ARG A 13 8.336 0.080 1.501 1.00 1.36 H new ATOM 0 HE ARG A 13 6.421 -1.570 2.698 1.00 1.42 H new ATOM 0 HH11 ARG A 13 9.938 -1.289 2.684 1.00 2.38 H new ATOM 0 HH12 ARG A 13 10.113 -1.962 4.308 1.00 2.38 H new ATOM 0 HH21 ARG A 13 6.644 -2.428 4.773 1.00 2.51 H new ATOM 0 HH22 ARG A 13 8.249 -2.607 5.490 1.00 2.51 H new ATOM 182 N THR A 14 3.841 -2.977 1.159 1.00 0.37 N ATOM 183 CA THR A 14 3.500 -4.068 2.047 1.00 0.48 C ATOM 184 C THR A 14 4.759 -4.750 2.583 1.00 0.43 C ATOM 185 O THR A 14 5.820 -4.688 1.960 1.00 0.39 O ATOM 186 CB THR A 14 2.602 -5.077 1.309 1.00 0.64 C ATOM 187 OG1 THR A 14 3.315 -5.656 0.213 1.00 0.67 O ATOM 188 CG2 THR A 14 1.354 -4.379 0.784 1.00 0.80 C ATOM 0 H THR A 14 3.751 -3.198 0.167 1.00 0.37 H new ATOM 0 HA THR A 14 2.953 -3.668 2.901 1.00 0.48 H new ATOM 0 HB THR A 14 2.311 -5.861 2.008 1.00 0.64 H new ATOM 0 HG1 THR A 14 3.353 -6.629 0.325 1.00 0.67 H new ATOM 0 HG21 THR A 14 0.725 -5.101 0.263 1.00 0.80 H new ATOM 0 HG22 THR A 14 0.799 -3.949 1.618 1.00 0.80 H new ATOM 0 HG23 THR A 14 1.643 -3.586 0.094 1.00 0.80 H new ATOM 196 N PRO A 15 4.654 -5.396 3.758 1.00 0.58 N ATOM 197 CA PRO A 15 5.799 -6.020 4.442 1.00 0.62 C ATOM 198 C PRO A 15 6.540 -7.040 3.579 1.00 0.64 C ATOM 199 O PRO A 15 7.746 -7.245 3.746 1.00 0.83 O ATOM 200 CB PRO A 15 5.161 -6.712 5.647 1.00 0.81 C ATOM 201 CG PRO A 15 3.896 -5.969 5.881 1.00 1.15 C ATOM 202 CD PRO A 15 3.408 -5.562 4.522 1.00 0.81 C ATOM 0 HA PRO A 15 6.555 -5.278 4.699 1.00 0.62 H new ATOM 0 HB2 PRO A 15 4.970 -7.766 5.443 1.00 0.81 H new ATOM 0 HB3 PRO A 15 5.813 -6.669 6.520 1.00 0.81 H new ATOM 0 HG2 PRO A 15 3.162 -6.595 6.389 1.00 1.15 H new ATOM 0 HG3 PRO A 15 4.065 -5.098 6.514 1.00 1.15 H new ATOM 0 HD2 PRO A 15 2.763 -6.322 4.081 1.00 0.81 H new ATOM 0 HD3 PRO A 15 2.832 -4.637 4.560 1.00 0.81 H new ATOM 210 N ASP A 16 5.824 -7.662 2.650 1.00 0.61 N ATOM 211 CA ASP A 16 6.411 -8.684 1.789 1.00 0.75 C ATOM 212 C ASP A 16 7.192 -8.055 0.637 1.00 0.71 C ATOM 213 O ASP A 16 7.830 -8.756 -0.149 1.00 0.95 O ATOM 214 CB ASP A 16 5.327 -9.638 1.263 1.00 0.90 C ATOM 215 CG ASP A 16 4.295 -8.954 0.384 1.00 1.42 C ATOM 216 OD1 ASP A 16 3.520 -8.122 0.903 1.00 2.10 O ATOM 217 OD2 ASP A 16 4.241 -9.262 -0.821 1.00 1.81 O ATOM 0 H ASP A 16 4.837 -7.477 2.473 1.00 0.61 H new ATOM 0 HA ASP A 16 7.114 -9.264 2.387 1.00 0.75 H new ATOM 0 HB2 ASP A 16 5.802 -10.439 0.696 1.00 0.90 H new ATOM 0 HB3 ASP A 16 4.821 -10.103 2.109 1.00 0.90 H new ATOM 222 N GLY A 17 7.157 -6.730 0.552 1.00 0.52 N ATOM 223 CA GLY A 17 7.965 -6.023 -0.425 1.00 0.62 C ATOM 224 C GLY A 17 7.247 -5.781 -1.736 1.00 0.56 C ATOM 225 O GLY A 17 7.844 -5.897 -2.810 1.00 0.86 O ATOM 0 H GLY A 17 6.582 -6.131 1.144 1.00 0.52 H new ATOM 0 HA2 GLY A 17 8.273 -5.065 -0.006 1.00 0.62 H new ATOM 0 HA3 GLY A 17 8.873 -6.594 -0.617 1.00 0.62 H new ATOM 229 N ARG A 18 5.977 -5.423 -1.654 1.00 0.45 N ATOM 230 CA ARG A 18 5.173 -5.191 -2.844 1.00 0.49 C ATOM 231 C ARG A 18 4.318 -3.942 -2.659 1.00 0.38 C ATOM 232 O ARG A 18 4.072 -3.514 -1.533 1.00 0.50 O ATOM 233 CB ARG A 18 4.302 -6.424 -3.117 1.00 0.72 C ATOM 234 CG ARG A 18 3.416 -6.319 -4.350 1.00 1.54 C ATOM 235 CD ARG A 18 2.730 -7.640 -4.648 1.00 2.10 C ATOM 236 NE ARG A 18 2.049 -8.181 -3.473 1.00 2.61 N ATOM 237 CZ ARG A 18 1.733 -9.469 -3.321 1.00 3.23 C ATOM 238 NH1 ARG A 18 1.987 -10.345 -4.284 1.00 3.54 N ATOM 239 NH2 ARG A 18 1.168 -9.886 -2.198 1.00 3.91 N ATOM 0 H ARG A 18 5.479 -5.286 -0.775 1.00 0.45 H new ATOM 0 HA ARG A 18 5.823 -5.028 -3.704 1.00 0.49 H new ATOM 0 HB2 ARG A 18 4.951 -7.293 -3.226 1.00 0.72 H new ATOM 0 HB3 ARG A 18 3.670 -6.605 -2.247 1.00 0.72 H new ATOM 0 HG2 ARG A 18 2.666 -5.543 -4.197 1.00 1.54 H new ATOM 0 HG3 ARG A 18 4.017 -6.017 -5.208 1.00 1.54 H new ATOM 0 HD2 ARG A 18 2.008 -7.500 -5.453 1.00 2.10 H new ATOM 0 HD3 ARG A 18 3.468 -8.360 -5.003 1.00 2.10 H new ATOM 0 HE ARG A 18 1.800 -7.535 -2.724 1.00 2.61 H new ATOM 0 HH11 ARG A 18 2.428 -10.037 -5.151 1.00 3.54 H new ATOM 0 HH12 ARG A 18 1.742 -11.327 -4.158 1.00 3.54 H new ATOM 0 HH21 ARG A 18 0.974 -9.223 -1.448 1.00 3.91 H new ATOM 0 HH22 ARG A 18 0.927 -10.870 -2.083 1.00 3.91 H new ATOM 253 N CYS A 19 3.900 -3.339 -3.755 1.00 0.33 N ATOM 254 CA CYS A 19 3.029 -2.180 -3.695 1.00 0.36 C ATOM 255 C CYS A 19 1.580 -2.608 -3.911 1.00 0.39 C ATOM 256 O CYS A 19 1.252 -3.228 -4.924 1.00 0.56 O ATOM 257 CB CYS A 19 3.432 -1.145 -4.750 1.00 0.51 C ATOM 258 SG CYS A 19 5.141 -0.528 -4.590 1.00 0.57 S ATOM 0 H CYS A 19 4.150 -3.633 -4.699 1.00 0.33 H new ATOM 0 HA CYS A 19 3.126 -1.724 -2.710 1.00 0.36 H new ATOM 0 HB2 CYS A 19 3.310 -1.586 -5.739 1.00 0.51 H new ATOM 0 HB3 CYS A 19 2.747 -0.299 -4.691 1.00 0.51 H new ATOM 0 HG CYS A 19 5.379 0.338 -5.530 1.00 0.57 H new ATOM 263 N LYS A 20 0.726 -2.277 -2.957 1.00 0.36 N ATOM 264 CA LYS A 20 -0.686 -2.632 -3.012 1.00 0.44 C ATOM 265 C LYS A 20 -1.512 -1.370 -2.781 1.00 0.37 C ATOM 266 O LYS A 20 -1.238 -0.622 -1.855 1.00 0.34 O ATOM 267 CB LYS A 20 -0.989 -3.683 -1.930 1.00 0.58 C ATOM 268 CG LYS A 20 -1.687 -4.941 -2.439 1.00 1.13 C ATOM 269 CD LYS A 20 -3.168 -4.706 -2.691 1.00 1.45 C ATOM 270 CE LYS A 20 -3.878 -5.982 -3.121 1.00 2.03 C ATOM 271 NZ LYS A 20 -3.373 -6.494 -4.423 1.00 2.73 N ATOM 0 H LYS A 20 0.990 -1.755 -2.122 1.00 0.36 H new ATOM 0 HA LYS A 20 -0.938 -3.055 -3.985 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -0.053 -3.972 -1.451 1.00 0.58 H new ATOM 0 HB3 LYS A 20 -1.612 -3.224 -1.162 1.00 0.58 H new ATOM 0 HG2 LYS A 20 -1.210 -5.273 -3.361 1.00 1.13 H new ATOM 0 HG3 LYS A 20 -1.566 -5.743 -1.711 1.00 1.13 H new ATOM 0 HD2 LYS A 20 -3.634 -4.319 -1.785 1.00 1.45 H new ATOM 0 HD3 LYS A 20 -3.289 -3.945 -3.462 1.00 1.45 H new ATOM 0 HE2 LYS A 20 -3.744 -6.746 -2.355 1.00 2.03 H new ATOM 0 HE3 LYS A 20 -4.949 -5.792 -3.198 1.00 2.03 H new ATOM 0 HZ1 LYS A 20 -3.972 -7.282 -4.742 1.00 2.73 H new ATOM 0 HZ2 LYS A 20 -3.398 -5.731 -5.129 1.00 2.73 H new ATOM 0 HZ3 LYS A 20 -2.395 -6.828 -4.309 1.00 2.73 H new ATOM 285 N PRO A 21 -2.501 -1.075 -3.627 1.00 0.42 N ATOM 286 CA PRO A 21 -3.273 0.161 -3.501 1.00 0.42 C ATOM 287 C PRO A 21 -4.254 0.132 -2.331 1.00 0.36 C ATOM 288 O PRO A 21 -5.172 -0.687 -2.276 1.00 0.36 O ATOM 289 CB PRO A 21 -3.993 0.250 -4.836 1.00 0.53 C ATOM 290 CG PRO A 21 -4.168 -1.164 -5.259 1.00 0.57 C ATOM 291 CD PRO A 21 -2.942 -1.888 -4.775 1.00 0.53 C ATOM 0 HA PRO A 21 -2.642 1.024 -3.288 1.00 0.42 H new ATOM 0 HB2 PRO A 21 -4.953 0.756 -4.736 1.00 0.53 H new ATOM 0 HB3 PRO A 21 -3.410 0.813 -5.565 1.00 0.53 H new ATOM 0 HG2 PRO A 21 -5.072 -1.593 -4.827 1.00 0.57 H new ATOM 0 HG3 PRO A 21 -4.265 -1.240 -6.342 1.00 0.57 H new ATOM 0 HD2 PRO A 21 -3.170 -2.912 -4.479 1.00 0.53 H new ATOM 0 HD3 PRO A 21 -2.175 -1.943 -5.548 1.00 0.53 H new ATOM 299 N THR A 22 -4.072 1.065 -1.410 1.00 0.42 N ATOM 300 CA THR A 22 -4.835 1.093 -0.169 1.00 0.47 C ATOM 301 C THR A 22 -6.253 1.625 -0.394 1.00 0.38 C ATOM 302 O THR A 22 -6.999 1.873 0.561 1.00 0.42 O ATOM 303 CB THR A 22 -4.108 1.955 0.889 1.00 0.70 C ATOM 304 OG1 THR A 22 -4.810 1.937 2.139 1.00 1.58 O ATOM 305 CG2 THR A 22 -3.957 3.388 0.400 1.00 1.11 C ATOM 0 H THR A 22 -3.394 1.822 -1.499 1.00 0.42 H new ATOM 0 HA THR A 22 -4.913 0.068 0.195 1.00 0.47 H new ATOM 0 HB THR A 22 -3.117 1.527 1.043 1.00 0.70 H new ATOM 0 HG1 THR A 22 -5.716 2.288 2.011 1.00 1.58 H new ATOM 0 HG21 THR A 22 -3.443 3.979 1.158 1.00 1.11 H new ATOM 0 HG22 THR A 22 -3.377 3.398 -0.523 1.00 1.11 H new ATOM 0 HG23 THR A 22 -4.943 3.815 0.214 1.00 1.11 H new ATOM 313 N PHE A 23 -6.643 1.762 -1.654 1.00 0.36 N ATOM 314 CA PHE A 23 -7.954 2.311 -1.966 1.00 0.43 C ATOM 315 C PHE A 23 -9.030 1.338 -1.503 1.00 0.34 C ATOM 316 O PHE A 23 -10.058 1.731 -0.947 1.00 0.43 O ATOM 317 CB PHE A 23 -8.097 2.614 -3.468 1.00 0.58 C ATOM 318 CG PHE A 23 -8.488 1.434 -4.319 1.00 0.59 C ATOM 319 CD1 PHE A 23 -7.520 0.563 -4.804 1.00 0.58 C ATOM 320 CD2 PHE A 23 -9.814 1.194 -4.635 1.00 0.73 C ATOM 321 CE1 PHE A 23 -7.871 -0.519 -5.589 1.00 0.70 C ATOM 322 CE2 PHE A 23 -10.170 0.111 -5.421 1.00 0.83 C ATOM 323 CZ PHE A 23 -9.219 -0.751 -5.882 1.00 0.81 C ATOM 0 H PHE A 23 -6.080 1.505 -2.465 1.00 0.36 H new ATOM 0 HA PHE A 23 -8.071 3.257 -1.438 1.00 0.43 H new ATOM 0 HB2 PHE A 23 -8.843 3.399 -3.596 1.00 0.58 H new ATOM 0 HB3 PHE A 23 -7.151 3.011 -3.835 1.00 0.58 H new ATOM 0 HD1 PHE A 23 -6.481 0.734 -4.565 1.00 0.58 H new ATOM 0 HD2 PHE A 23 -10.580 1.859 -4.264 1.00 0.73 H new ATOM 0 HE1 PHE A 23 -7.109 -1.181 -5.974 1.00 0.70 H new ATOM 0 HE2 PHE A 23 -11.208 -0.052 -5.671 1.00 0.83 H new ATOM 0 HZ PHE A 23 -9.506 -1.610 -6.471 1.00 0.81 H new ATOM 333 N TYR A 24 -8.763 0.055 -1.680 1.00 0.32 N ATOM 334 CA TYR A 24 -9.725 -0.959 -1.305 1.00 0.47 C ATOM 335 C TYR A 24 -9.672 -1.190 0.202 1.00 0.45 C ATOM 336 O TYR A 24 -10.565 -1.797 0.780 1.00 0.65 O ATOM 337 CB TYR A 24 -9.482 -2.257 -2.086 1.00 0.90 C ATOM 338 CG TYR A 24 -8.619 -3.265 -1.371 1.00 0.58 C ATOM 339 CD1 TYR A 24 -7.239 -3.260 -1.512 1.00 0.70 C ATOM 340 CD2 TYR A 24 -9.195 -4.225 -0.554 1.00 1.31 C ATOM 341 CE1 TYR A 24 -6.454 -4.187 -0.856 1.00 1.56 C ATOM 342 CE2 TYR A 24 -8.421 -5.156 0.104 1.00 2.25 C ATOM 343 CZ TYR A 24 -7.049 -5.133 -0.049 1.00 2.37 C ATOM 344 OH TYR A 24 -6.266 -6.054 0.608 1.00 3.35 O ATOM 0 H TYR A 24 -7.895 -0.304 -2.078 1.00 0.32 H new ATOM 0 HA TYR A 24 -10.726 -0.613 -1.561 1.00 0.47 H new ATOM 0 HB2 TYR A 24 -10.445 -2.716 -2.311 1.00 0.90 H new ATOM 0 HB3 TYR A 24 -9.016 -2.010 -3.040 1.00 0.90 H new ATOM 0 HD1 TYR A 24 -6.772 -2.520 -2.144 1.00 0.70 H new ATOM 0 HD2 TYR A 24 -10.268 -4.244 -0.431 1.00 1.31 H new ATOM 0 HE1 TYR A 24 -5.381 -4.171 -0.974 1.00 1.56 H new ATOM 0 HE2 TYR A 24 -8.885 -5.899 0.736 1.00 2.25 H new ATOM 0 HH TYR A 24 -6.836 -6.650 1.137 1.00 3.35 H new ATOM 354 N GLN A 25 -8.634 -0.653 0.836 1.00 0.43 N ATOM 355 CA GLN A 25 -8.472 -0.776 2.276 1.00 0.67 C ATOM 356 C GLN A 25 -9.389 0.217 2.971 1.00 0.70 C ATOM 357 O GLN A 25 -9.916 -0.053 4.047 1.00 0.96 O ATOM 358 CB GLN A 25 -7.016 -0.514 2.681 1.00 0.79 C ATOM 359 CG GLN A 25 -6.009 -1.454 2.035 1.00 0.91 C ATOM 360 CD GLN A 25 -6.076 -2.870 2.584 1.00 1.32 C ATOM 361 OE1 GLN A 25 -7.130 -3.352 2.993 1.00 1.87 O ATOM 362 NE2 GLN A 25 -4.941 -3.545 2.597 1.00 2.12 N ATOM 0 H GLN A 25 -7.893 -0.128 0.372 1.00 0.43 H new ATOM 0 HA GLN A 25 -8.734 -1.791 2.576 1.00 0.67 H new ATOM 0 HB2 GLN A 25 -6.757 0.512 2.420 1.00 0.79 H new ATOM 0 HB3 GLN A 25 -6.931 -0.598 3.764 1.00 0.79 H new ATOM 0 HG2 GLN A 25 -6.183 -1.479 0.959 1.00 0.91 H new ATOM 0 HG3 GLN A 25 -5.004 -1.060 2.186 1.00 0.91 H new ATOM 0 HE21 GLN A 25 -4.086 -3.111 2.249 1.00 2.12 H new ATOM 0 HE22 GLN A 25 -4.920 -4.500 2.955 1.00 2.12 H new ATOM 371 N LEU A 26 -9.589 1.368 2.338 1.00 0.59 N ATOM 372 CA LEU A 26 -10.502 2.366 2.877 1.00 0.83 C ATOM 373 C LEU A 26 -11.960 2.020 2.556 1.00 0.81 C ATOM 374 O LEU A 26 -12.867 2.428 3.280 1.00 1.07 O ATOM 375 CB LEU A 26 -10.141 3.776 2.383 1.00 1.04 C ATOM 376 CG LEU A 26 -10.059 3.967 0.868 1.00 0.91 C ATOM 377 CD1 LEU A 26 -11.393 4.441 0.308 1.00 1.57 C ATOM 378 CD2 LEU A 26 -8.953 4.945 0.510 1.00 1.17 C ATOM 0 H LEU A 26 -9.137 1.630 1.462 1.00 0.59 H new ATOM 0 HA LEU A 26 -10.394 2.359 3.962 1.00 0.83 H new ATOM 0 HB2 LEU A 26 -10.880 4.475 2.776 1.00 1.04 H new ATOM 0 HB3 LEU A 26 -9.179 4.053 2.815 1.00 1.04 H new ATOM 0 HG LEU A 26 -9.824 3.002 0.418 1.00 0.91 H new ATOM 0 HD11 LEU A 26 -11.310 4.570 -0.771 1.00 1.57 H new ATOM 0 HD12 LEU A 26 -12.163 3.701 0.527 1.00 1.57 H new ATOM 0 HD13 LEU A 26 -11.663 5.392 0.767 1.00 1.57 H new ATOM 0 HD21 LEU A 26 -8.911 5.067 -0.572 1.00 1.17 H new ATOM 0 HD22 LEU A 26 -9.155 5.909 0.976 1.00 1.17 H new ATOM 0 HD23 LEU A 26 -7.998 4.561 0.869 1.00 1.17 H new ATOM 390 N ILE A 27 -12.187 1.275 1.473 1.00 0.57 N ATOM 391 CA ILE A 27 -13.544 0.844 1.126 1.00 0.65 C ATOM 392 C ILE A 27 -13.888 -0.536 1.685 1.00 0.74 C ATOM 393 O ILE A 27 -15.040 -0.962 1.617 1.00 1.01 O ATOM 394 CB ILE A 27 -13.789 0.825 -0.395 1.00 0.69 C ATOM 395 CG1 ILE A 27 -12.631 0.153 -1.124 1.00 0.97 C ATOM 396 CG2 ILE A 27 -14.017 2.239 -0.915 1.00 1.53 C ATOM 397 CD1 ILE A 27 -12.781 0.159 -2.626 1.00 1.59 C ATOM 0 H ILE A 27 -11.461 0.961 0.829 1.00 0.57 H new ATOM 0 HA ILE A 27 -14.193 1.588 1.587 1.00 0.65 H new ATOM 0 HB ILE A 27 -14.688 0.241 -0.591 1.00 0.69 H new ATOM 0 HG12 ILE A 27 -11.702 0.658 -0.857 1.00 0.97 H new ATOM 0 HG13 ILE A 27 -12.544 -0.877 -0.779 1.00 0.97 H new ATOM 0 HG21 ILE A 27 -14.188 2.208 -1.991 1.00 1.53 H new ATOM 0 HG22 ILE A 27 -14.887 2.672 -0.421 1.00 1.53 H new ATOM 0 HG23 ILE A 27 -13.139 2.850 -0.705 1.00 1.53 H new ATOM 0 HD11 ILE A 27 -11.922 -0.335 -3.079 1.00 1.59 H new ATOM 0 HD12 ILE A 27 -13.692 -0.371 -2.903 1.00 1.59 H new ATOM 0 HD13 ILE A 27 -12.837 1.188 -2.982 1.00 1.59 H new ATOM 409 N THR A 28 -12.905 -1.243 2.220 1.00 0.76 N ATOM 410 CA THR A 28 -13.144 -2.574 2.752 1.00 1.06 C ATOM 411 C THR A 28 -12.316 -2.807 4.013 1.00 1.57 C ATOM 412 O THR A 28 -12.828 -2.528 5.118 1.00 2.06 O ATOM 413 CB THR A 28 -12.829 -3.656 1.699 1.00 1.31 C ATOM 414 OG1 THR A 28 -13.530 -3.357 0.483 1.00 2.14 O ATOM 415 CG2 THR A 28 -13.237 -5.037 2.190 1.00 1.54 C ATOM 416 OXT THR A 28 -11.160 -3.261 3.906 1.00 2.21 O ATOM 0 H THR A 28 -11.941 -0.920 2.297 1.00 0.76 H new ATOM 0 HA THR A 28 -14.201 -2.646 3.010 1.00 1.06 H new ATOM 0 HB THR A 28 -11.753 -3.658 1.522 1.00 1.31 H new ATOM 0 HG1 THR A 28 -13.329 -4.043 -0.187 1.00 2.14 H new ATOM 0 HG21 THR A 28 -13.003 -5.779 1.426 1.00 1.54 H new ATOM 0 HG22 THR A 28 -12.693 -5.273 3.104 1.00 1.54 H new ATOM 0 HG23 THR A 28 -14.308 -5.050 2.391 1.00 1.54 H new