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 -161:sc= -0.0845 (180deg=-0.561) USER MOD Single : A 14 THR OG1 : rot 90:sc= 1.16 USER MOD Single : A 19 CYS SG : rot 180:sc= -0.201 USER MOD Single : A 20 LYS NZ :NH3+ 142:sc= -1.7 (180deg=-3.73!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00552 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 THR OG1 : rot -51:sc= 0.65 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 4.095 4.368 -4.762 1.00 0.59 N ATOM 88 CA VAL A 8 3.569 5.648 -5.219 1.00 0.57 C ATOM 89 C VAL A 8 2.243 5.994 -4.535 1.00 0.57 C ATOM 90 O VAL A 8 1.725 5.211 -3.740 1.00 0.65 O ATOM 91 CB VAL A 8 3.377 5.664 -6.746 1.00 0.88 C ATOM 92 CG1 VAL A 8 4.700 5.420 -7.452 1.00 1.16 C ATOM 93 CG2 VAL A 8 2.340 4.638 -7.172 1.00 0.96 C ATOM 0 HA VAL A 8 4.308 6.402 -4.947 1.00 0.57 H new ATOM 0 HB VAL A 8 3.012 6.650 -7.034 1.00 0.88 H new ATOM 0 HG11 VAL A 8 4.545 5.435 -8.531 1.00 1.16 H new ATOM 0 HG12 VAL A 8 5.409 6.201 -7.177 1.00 1.16 H new ATOM 0 HG13 VAL A 8 5.097 4.449 -7.156 1.00 1.16 H new ATOM 0 HG21 VAL A 8 2.222 4.668 -8.255 1.00 0.96 H new ATOM 0 HG22 VAL A 8 2.667 3.643 -6.870 1.00 0.96 H new ATOM 0 HG23 VAL A 8 1.386 4.866 -6.696 1.00 0.96 H new ATOM 103 N ALA A 9 1.699 7.166 -4.872 1.00 0.73 N ATOM 104 CA ALA A 9 0.470 7.664 -4.254 1.00 0.90 C ATOM 105 C ALA A 9 -0.660 6.648 -4.348 1.00 0.93 C ATOM 106 O ALA A 9 -1.013 6.183 -5.430 1.00 1.91 O ATOM 107 CB ALA A 9 0.055 8.978 -4.903 1.00 1.18 C ATOM 0 H ALA A 9 2.095 7.791 -5.575 1.00 0.73 H new ATOM 0 HA ALA A 9 0.673 7.833 -3.196 1.00 0.90 H new ATOM 0 HB1 ALA A 9 -0.861 9.341 -4.436 1.00 1.18 H new ATOM 0 HB2 ALA A 9 0.847 9.715 -4.770 1.00 1.18 H new ATOM 0 HB3 ALA A 9 -0.118 8.819 -5.967 1.00 1.18 H new ATOM 113 N GLY A 10 -1.194 6.276 -3.191 1.00 0.53 N ATOM 114 CA GLY A 10 -2.300 5.343 -3.145 1.00 0.42 C ATOM 115 C GLY A 10 -1.848 3.957 -2.734 1.00 0.35 C ATOM 116 O GLY A 10 -2.622 3.174 -2.174 1.00 0.46 O ATOM 0 H GLY A 10 -0.877 6.607 -2.280 1.00 0.53 H new ATOM 0 HA2 GLY A 10 -3.051 5.704 -2.443 1.00 0.42 H new ATOM 0 HA3 GLY A 10 -2.776 5.295 -4.124 1.00 0.42 H new ATOM 120 N TYR A 11 -0.584 3.666 -2.999 1.00 0.31 N ATOM 121 CA TYR A 11 -0.013 2.365 -2.698 1.00 0.30 C ATOM 122 C TYR A 11 0.774 2.391 -1.398 1.00 0.38 C ATOM 123 O TYR A 11 1.536 3.322 -1.129 1.00 0.60 O ATOM 124 CB TYR A 11 0.889 1.895 -3.838 1.00 0.31 C ATOM 125 CG TYR A 11 0.136 1.393 -5.050 1.00 0.26 C ATOM 126 CD1 TYR A 11 -0.379 0.104 -5.072 1.00 0.31 C ATOM 127 CD2 TYR A 11 -0.049 2.191 -6.172 1.00 0.46 C ATOM 128 CE1 TYR A 11 -1.054 -0.376 -6.175 1.00 0.35 C ATOM 129 CE2 TYR A 11 -0.729 1.717 -7.278 1.00 0.51 C ATOM 130 CZ TYR A 11 -1.229 0.433 -7.278 1.00 0.38 C ATOM 131 OH TYR A 11 -1.888 -0.042 -8.387 1.00 0.50 O ATOM 0 H TYR A 11 0.071 4.321 -3.426 1.00 0.31 H new ATOM 0 HA TYR A 11 -0.840 1.665 -2.584 1.00 0.30 H new ATOM 0 HB2 TYR A 11 1.535 2.719 -4.140 1.00 0.31 H new ATOM 0 HB3 TYR A 11 1.537 1.100 -3.471 1.00 0.31 H new ATOM 0 HD1 TYR A 11 -0.249 -0.534 -4.210 1.00 0.31 H new ATOM 0 HD2 TYR A 11 0.344 3.197 -6.180 1.00 0.46 H new ATOM 0 HE1 TYR A 11 -1.444 -1.383 -6.175 1.00 0.35 H new ATOM 0 HE2 TYR A 11 -0.868 2.352 -8.141 1.00 0.51 H new ATOM 0 HH TYR A 11 -1.923 0.658 -9.071 1.00 0.50 H new ATOM 141 N MET A 12 0.569 1.364 -0.601 1.00 0.41 N ATOM 142 CA MET A 12 1.306 1.173 0.635 1.00 0.48 C ATOM 143 C MET A 12 2.417 0.148 0.422 1.00 0.45 C ATOM 144 O MET A 12 2.259 -0.787 -0.370 1.00 0.59 O ATOM 145 CB MET A 12 0.351 0.697 1.741 1.00 0.57 C ATOM 146 CG MET A 12 -0.493 -0.507 1.337 1.00 0.63 C ATOM 147 SD MET A 12 -1.568 -1.097 2.662 1.00 1.00 S ATOM 148 CE MET A 12 -0.361 -1.631 3.874 1.00 1.75 C ATOM 0 H MET A 12 -0.117 0.633 -0.791 1.00 0.41 H new ATOM 0 HA MET A 12 1.753 2.120 0.937 1.00 0.48 H new ATOM 0 HB2 MET A 12 0.932 0.443 2.628 1.00 0.57 H new ATOM 0 HB3 MET A 12 -0.310 1.518 2.018 1.00 0.57 H new ATOM 0 HG2 MET A 12 -1.103 -0.242 0.474 1.00 0.63 H new ATOM 0 HG3 MET A 12 0.166 -1.317 1.025 1.00 0.63 H new ATOM 0 HE1 MET A 12 -0.833 -2.312 4.582 1.00 1.75 H new ATOM 0 HE2 MET A 12 0.459 -2.143 3.370 1.00 1.75 H new ATOM 0 HE3 MET A 12 0.026 -0.764 4.408 1.00 1.75 H new ATOM 158 N ARG A 13 3.542 0.324 1.105 1.00 0.52 N ATOM 159 CA ARG A 13 4.623 -0.648 1.031 1.00 0.53 C ATOM 160 C ARG A 13 4.308 -1.829 1.923 1.00 0.52 C ATOM 161 O ARG A 13 4.130 -1.686 3.134 1.00 0.83 O ATOM 162 CB ARG A 13 5.969 -0.036 1.435 1.00 0.72 C ATOM 163 CG ARG A 13 7.071 -1.064 1.634 1.00 1.27 C ATOM 164 CD ARG A 13 8.053 -1.088 0.470 1.00 1.36 C ATOM 165 NE ARG A 13 7.434 -1.509 -0.786 1.00 1.42 N ATOM 166 CZ ARG A 13 8.066 -1.502 -1.962 1.00 2.00 C ATOM 167 NH1 ARG A 13 9.322 -1.085 -2.042 1.00 2.38 N ATOM 168 NH2 ARG A 13 7.438 -1.916 -3.055 1.00 2.51 N ATOM 0 H ARG A 13 3.728 1.123 1.711 1.00 0.52 H new ATOM 0 HA ARG A 13 4.706 -0.976 -0.005 1.00 0.53 H new ATOM 0 HB2 ARG A 13 6.280 0.674 0.669 1.00 0.72 H new ATOM 0 HB3 ARG A 13 5.839 0.528 2.358 1.00 0.72 H new ATOM 0 HG2 ARG A 13 7.609 -0.844 2.556 1.00 1.27 H new ATOM 0 HG3 ARG A 13 6.627 -2.052 1.753 1.00 1.27 H new ATOM 0 HD2 ARG A 13 8.483 -0.094 0.343 1.00 1.36 H new ATOM 0 HD3 ARG A 13 8.875 -1.763 0.708 1.00 1.36 H new ATOM 0 HE ARG A 13 6.465 -1.826 -0.762 1.00 1.42 H new ATOM 0 HH11 ARG A 13 9.809 -0.768 -1.203 1.00 2.38 H new ATOM 0 HH12 ARG A 13 9.802 -1.081 -2.942 1.00 2.38 H new ATOM 0 HH21 ARG A 13 6.472 -2.240 -2.997 1.00 2.51 H new ATOM 0 HH22 ARG A 13 7.921 -1.911 -3.953 1.00 2.51 H new ATOM 182 N THR A 14 4.228 -2.988 1.318 1.00 0.37 N ATOM 183 CA THR A 14 3.908 -4.193 2.033 1.00 0.48 C ATOM 184 C THR A 14 5.183 -4.969 2.369 1.00 0.43 C ATOM 185 O THR A 14 6.181 -4.874 1.648 1.00 0.39 O ATOM 186 CB THR A 14 2.921 -5.030 1.203 1.00 0.64 C ATOM 187 OG1 THR A 14 3.404 -5.177 -0.134 1.00 0.67 O ATOM 188 CG2 THR A 14 1.558 -4.345 1.180 1.00 0.80 C ATOM 0 H THR A 14 4.383 -3.120 0.319 1.00 0.37 H new ATOM 0 HA THR A 14 3.428 -3.946 2.980 1.00 0.48 H new ATOM 0 HB THR A 14 2.825 -6.016 1.658 1.00 0.64 H new ATOM 0 HG1 THR A 14 3.966 -5.977 -0.193 1.00 0.67 H new ATOM 0 HG21 THR A 14 0.861 -4.941 0.591 1.00 0.80 H new ATOM 0 HG22 THR A 14 1.182 -4.249 2.199 1.00 0.80 H new ATOM 0 HG23 THR A 14 1.656 -3.355 0.734 1.00 0.80 H new ATOM 196 N PRO A 15 5.169 -5.742 3.473 1.00 0.58 N ATOM 197 CA PRO A 15 6.373 -6.410 4.017 1.00 0.62 C ATOM 198 C PRO A 15 6.961 -7.494 3.112 1.00 0.64 C ATOM 199 O PRO A 15 7.898 -8.194 3.500 1.00 0.83 O ATOM 200 CB PRO A 15 5.873 -7.030 5.325 1.00 0.81 C ATOM 201 CG PRO A 15 4.404 -7.183 5.132 1.00 1.15 C ATOM 202 CD PRO A 15 3.974 -6.018 4.294 1.00 0.81 C ATOM 0 HA PRO A 15 7.188 -5.695 4.130 1.00 0.62 H new ATOM 0 HB2 PRO A 15 6.350 -7.991 5.515 1.00 0.81 H new ATOM 0 HB3 PRO A 15 6.096 -6.389 6.178 1.00 0.81 H new ATOM 0 HG2 PRO A 15 4.172 -8.126 4.638 1.00 1.15 H new ATOM 0 HG3 PRO A 15 3.883 -7.188 6.089 1.00 1.15 H new ATOM 0 HD2 PRO A 15 3.108 -6.261 3.678 1.00 0.81 H new ATOM 0 HD3 PRO A 15 3.698 -5.160 4.907 1.00 0.81 H new ATOM 210 N ASP A 16 6.417 -7.633 1.918 1.00 0.61 N ATOM 211 CA ASP A 16 6.936 -8.580 0.945 1.00 0.75 C ATOM 212 C ASP A 16 7.788 -7.860 -0.100 1.00 0.71 C ATOM 213 O ASP A 16 8.539 -8.492 -0.845 1.00 0.95 O ATOM 214 CB ASP A 16 5.797 -9.360 0.276 1.00 0.90 C ATOM 215 CG ASP A 16 4.671 -8.473 -0.222 1.00 1.42 C ATOM 216 OD1 ASP A 16 4.870 -7.248 -0.343 1.00 2.10 O ATOM 217 OD2 ASP A 16 3.564 -8.998 -0.481 1.00 1.81 O ATOM 0 H ASP A 16 5.610 -7.099 1.595 1.00 0.61 H new ATOM 0 HA ASP A 16 7.568 -9.296 1.470 1.00 0.75 H new ATOM 0 HB2 ASP A 16 6.199 -9.929 -0.562 1.00 0.90 H new ATOM 0 HB3 ASP A 16 5.394 -10.082 0.987 1.00 0.90 H new ATOM 222 N GLY A 17 7.679 -6.536 -0.138 1.00 0.52 N ATOM 223 CA GLY A 17 8.510 -5.739 -1.022 1.00 0.62 C ATOM 224 C GLY A 17 7.777 -5.260 -2.260 1.00 0.56 C ATOM 225 O GLY A 17 8.394 -4.731 -3.187 1.00 0.86 O ATOM 0 H GLY A 17 7.026 -5.998 0.431 1.00 0.52 H new ATOM 0 HA2 GLY A 17 8.888 -4.876 -0.474 1.00 0.62 H new ATOM 0 HA3 GLY A 17 9.376 -6.328 -1.325 1.00 0.62 H new ATOM 229 N ARG A 18 6.468 -5.445 -2.289 1.00 0.45 N ATOM 230 CA ARG A 18 5.653 -4.889 -3.364 1.00 0.49 C ATOM 231 C ARG A 18 4.733 -3.811 -2.807 1.00 0.38 C ATOM 232 O ARG A 18 5.023 -3.229 -1.756 1.00 0.50 O ATOM 233 CB ARG A 18 4.855 -5.981 -4.086 1.00 0.72 C ATOM 234 CG ARG A 18 4.030 -6.860 -3.173 1.00 1.54 C ATOM 235 CD ARG A 18 3.312 -7.944 -3.953 1.00 2.10 C ATOM 236 NE ARG A 18 2.848 -9.021 -3.079 1.00 2.61 N ATOM 237 CZ ARG A 18 2.057 -10.012 -3.475 1.00 3.23 C ATOM 238 NH1 ARG A 18 1.600 -10.040 -4.723 1.00 3.54 N ATOM 239 NH2 ARG A 18 1.725 -10.977 -2.624 1.00 3.91 N ATOM 0 H ARG A 18 5.947 -5.971 -1.588 1.00 0.45 H new ATOM 0 HA ARG A 18 6.315 -4.438 -4.103 1.00 0.49 H new ATOM 0 HB2 ARG A 18 4.193 -5.510 -4.812 1.00 0.72 H new ATOM 0 HB3 ARG A 18 5.547 -6.609 -4.647 1.00 0.72 H new ATOM 0 HG2 ARG A 18 4.676 -7.316 -2.423 1.00 1.54 H new ATOM 0 HG3 ARG A 18 3.301 -6.250 -2.638 1.00 1.54 H new ATOM 0 HD2 ARG A 18 2.462 -7.511 -4.480 1.00 2.10 H new ATOM 0 HD3 ARG A 18 3.982 -8.352 -4.710 1.00 2.10 H new ATOM 0 HE ARG A 18 3.151 -9.011 -2.105 1.00 2.61 H new ATOM 0 HH11 ARG A 18 1.857 -9.300 -5.377 1.00 3.54 H new ATOM 0 HH12 ARG A 18 0.993 -10.801 -5.027 1.00 3.54 H new ATOM 0 HH21 ARG A 18 2.077 -10.957 -1.667 1.00 3.91 H new ATOM 0 HH22 ARG A 18 1.118 -11.738 -2.928 1.00 3.91 H new ATOM 253 N CYS A 19 3.659 -3.509 -3.507 1.00 0.33 N ATOM 254 CA CYS A 19 2.755 -2.470 -3.062 1.00 0.36 C ATOM 255 C CYS A 19 1.315 -2.942 -3.119 1.00 0.39 C ATOM 256 O CYS A 19 0.934 -3.711 -3.997 1.00 0.56 O ATOM 257 CB CYS A 19 2.932 -1.220 -3.916 1.00 0.51 C ATOM 258 SG CYS A 19 4.653 -0.636 -4.030 1.00 0.57 S ATOM 0 H CYS A 19 3.392 -3.965 -4.380 1.00 0.33 H new ATOM 0 HA CYS A 19 2.994 -2.231 -2.026 1.00 0.36 H new ATOM 0 HB2 CYS A 19 2.561 -1.424 -4.921 1.00 0.51 H new ATOM 0 HB3 CYS A 19 2.315 -0.421 -3.504 1.00 0.51 H new ATOM 0 HG CYS A 19 4.702 0.427 -4.777 1.00 0.57 H new ATOM 263 N LYS A 20 0.528 -2.479 -2.164 1.00 0.36 N ATOM 264 CA LYS A 20 -0.893 -2.764 -2.122 1.00 0.44 C ATOM 265 C LYS A 20 -1.639 -1.441 -2.105 1.00 0.37 C ATOM 266 O LYS A 20 -1.222 -0.511 -1.429 1.00 0.34 O ATOM 267 CB LYS A 20 -1.240 -3.598 -0.876 1.00 0.58 C ATOM 268 CG LYS A 20 -2.728 -3.885 -0.722 1.00 1.13 C ATOM 269 CD LYS A 20 -3.040 -4.692 0.534 1.00 1.45 C ATOM 270 CE LYS A 20 -2.641 -6.159 0.396 1.00 2.03 C ATOM 271 NZ LYS A 20 -1.185 -6.381 0.614 1.00 2.73 N ATOM 0 H LYS A 20 0.858 -1.895 -1.396 1.00 0.36 H new ATOM 0 HA LYS A 20 -1.184 -3.345 -2.997 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -0.700 -4.544 -0.922 1.00 0.58 H new ATOM 0 HB3 LYS A 20 -0.887 -3.072 0.011 1.00 0.58 H new ATOM 0 HG2 LYS A 20 -3.275 -2.943 -0.690 1.00 1.13 H new ATOM 0 HG3 LYS A 20 -3.082 -4.430 -1.597 1.00 1.13 H new ATOM 0 HD2 LYS A 20 -2.516 -4.254 1.384 1.00 1.45 H new ATOM 0 HD3 LYS A 20 -4.107 -4.627 0.749 1.00 1.45 H new ATOM 0 HE2 LYS A 20 -3.207 -6.754 1.113 1.00 2.03 H new ATOM 0 HE3 LYS A 20 -2.914 -6.514 -0.598 1.00 2.03 H new ATOM 0 HZ1 LYS A 20 -1.043 -7.272 1.131 1.00 2.73 H new ATOM 0 HZ2 LYS A 20 -0.700 -6.433 -0.305 1.00 2.73 H new ATOM 0 HZ3 LYS A 20 -0.793 -5.593 1.168 1.00 2.73 H new ATOM 285 N PRO A 21 -2.718 -1.304 -2.867 1.00 0.42 N ATOM 286 CA PRO A 21 -3.479 -0.064 -2.896 1.00 0.42 C ATOM 287 C PRO A 21 -4.468 0.055 -1.739 1.00 0.36 C ATOM 288 O PRO A 21 -5.328 -0.805 -1.542 1.00 0.36 O ATOM 289 CB PRO A 21 -4.209 -0.166 -4.217 1.00 0.53 C ATOM 290 CG PRO A 21 -4.476 -1.623 -4.366 1.00 0.57 C ATOM 291 CD PRO A 21 -3.278 -2.319 -3.776 1.00 0.53 C ATOM 0 HA PRO A 21 -2.844 0.816 -2.796 1.00 0.42 H new ATOM 0 HB2 PRO A 21 -5.134 0.411 -4.208 1.00 0.53 H new ATOM 0 HB3 PRO A 21 -3.603 0.215 -5.039 1.00 0.53 H new ATOM 0 HG2 PRO A 21 -5.390 -1.909 -3.846 1.00 0.57 H new ATOM 0 HG3 PRO A 21 -4.608 -1.892 -5.414 1.00 0.57 H new ATOM 0 HD2 PRO A 21 -3.561 -3.226 -3.242 1.00 0.53 H new ATOM 0 HD3 PRO A 21 -2.562 -2.611 -4.544 1.00 0.53 H new ATOM 299 N THR A 22 -4.364 1.152 -1.011 1.00 0.42 N ATOM 300 CA THR A 22 -5.182 1.378 0.179 1.00 0.47 C ATOM 301 C THR A 22 -6.653 1.637 -0.168 1.00 0.38 C ATOM 302 O THR A 22 -7.482 1.866 0.718 1.00 0.42 O ATOM 303 CB THR A 22 -4.638 2.561 1.000 1.00 0.70 C ATOM 304 OG1 THR A 22 -4.403 3.689 0.143 1.00 1.58 O ATOM 305 CG2 THR A 22 -3.353 2.178 1.713 1.00 1.11 C ATOM 0 H THR A 22 -3.716 1.911 -1.222 1.00 0.42 H new ATOM 0 HA THR A 22 -5.128 0.464 0.771 1.00 0.47 H new ATOM 0 HB THR A 22 -5.383 2.828 1.750 1.00 0.70 H new ATOM 0 HG1 THR A 22 -4.059 4.437 0.674 1.00 1.58 H new ATOM 0 HG21 THR A 22 -2.987 3.030 2.287 1.00 1.11 H new ATOM 0 HG22 THR A 22 -3.546 1.343 2.386 1.00 1.11 H new ATOM 0 HG23 THR A 22 -2.602 1.886 0.978 1.00 1.11 H new ATOM 313 N PHE A 23 -6.990 1.551 -1.450 1.00 0.36 N ATOM 314 CA PHE A 23 -8.329 1.908 -1.897 1.00 0.43 C ATOM 315 C PHE A 23 -9.344 0.876 -1.412 1.00 0.34 C ATOM 316 O PHE A 23 -10.500 1.204 -1.187 1.00 0.43 O ATOM 317 CB PHE A 23 -8.391 2.082 -3.426 1.00 0.58 C ATOM 318 CG PHE A 23 -8.717 0.841 -4.207 1.00 0.59 C ATOM 319 CD1 PHE A 23 -7.714 -0.040 -4.570 1.00 0.58 C ATOM 320 CD2 PHE A 23 -10.020 0.553 -4.565 1.00 0.73 C ATOM 321 CE1 PHE A 23 -8.006 -1.186 -5.283 1.00 0.70 C ATOM 322 CE2 PHE A 23 -10.317 -0.589 -5.277 1.00 0.83 C ATOM 323 CZ PHE A 23 -9.331 -1.439 -5.662 1.00 0.81 C ATOM 0 H PHE A 23 -6.361 1.240 -2.191 1.00 0.36 H new ATOM 0 HA PHE A 23 -8.585 2.872 -1.458 1.00 0.43 H new ATOM 0 HB2 PHE A 23 -9.137 2.842 -3.657 1.00 0.58 H new ATOM 0 HB3 PHE A 23 -7.430 2.464 -3.770 1.00 0.58 H new ATOM 0 HD1 PHE A 23 -6.692 0.171 -4.293 1.00 0.58 H new ATOM 0 HD2 PHE A 23 -10.814 1.229 -4.284 1.00 0.73 H new ATOM 0 HE1 PHE A 23 -7.221 -1.880 -5.546 1.00 0.70 H new ATOM 0 HE2 PHE A 23 -11.343 -0.810 -5.531 1.00 0.83 H new ATOM 0 HZ PHE A 23 -9.567 -2.308 -6.259 1.00 0.81 H new ATOM 333 N TYR A 24 -8.896 -0.366 -1.228 1.00 0.32 N ATOM 334 CA TYR A 24 -9.739 -1.402 -0.628 1.00 0.47 C ATOM 335 C TYR A 24 -10.169 -0.974 0.757 1.00 0.45 C ATOM 336 O TYR A 24 -11.299 -1.191 1.166 1.00 0.65 O ATOM 337 CB TYR A 24 -8.990 -2.721 -0.494 1.00 0.90 C ATOM 338 CG TYR A 24 -8.549 -3.321 -1.801 1.00 0.58 C ATOM 339 CD1 TYR A 24 -9.469 -3.877 -2.677 1.00 1.31 C ATOM 340 CD2 TYR A 24 -7.211 -3.344 -2.148 1.00 0.70 C ATOM 341 CE1 TYR A 24 -9.063 -4.432 -3.871 1.00 2.25 C ATOM 342 CE2 TYR A 24 -6.796 -3.893 -3.338 1.00 1.56 C ATOM 343 CZ TYR A 24 -7.724 -4.443 -4.196 1.00 2.37 C ATOM 344 OH TYR A 24 -7.310 -4.992 -5.385 1.00 3.35 O ATOM 0 H TYR A 24 -7.959 -0.679 -1.484 1.00 0.32 H new ATOM 0 HA TYR A 24 -10.601 -1.539 -1.282 1.00 0.47 H new ATOM 0 HB2 TYR A 24 -8.113 -2.565 0.134 1.00 0.90 H new ATOM 0 HB3 TYR A 24 -9.629 -3.437 0.023 1.00 0.90 H new ATOM 0 HD1 TYR A 24 -10.518 -3.875 -2.420 1.00 1.31 H new ATOM 0 HD2 TYR A 24 -6.480 -2.924 -1.473 1.00 0.70 H new ATOM 0 HE1 TYR A 24 -9.790 -4.856 -4.548 1.00 2.25 H new ATOM 0 HE2 TYR A 24 -5.748 -3.893 -3.599 1.00 1.56 H new ATOM 0 HH TYR A 24 -6.336 -4.917 -5.458 1.00 3.35 H new ATOM 354 N GLN A 25 -9.249 -0.336 1.456 1.00 0.43 N ATOM 355 CA GLN A 25 -9.470 0.067 2.835 1.00 0.67 C ATOM 356 C GLN A 25 -10.346 1.317 2.873 1.00 0.70 C ATOM 357 O GLN A 25 -10.962 1.639 3.887 1.00 0.96 O ATOM 358 CB GLN A 25 -8.117 0.326 3.502 1.00 0.79 C ATOM 359 CG GLN A 25 -7.136 -0.831 3.353 1.00 0.91 C ATOM 360 CD GLN A 25 -7.509 -2.019 4.219 1.00 1.32 C ATOM 361 OE1 GLN A 25 -7.059 -2.136 5.360 1.00 1.87 O ATOM 362 NE2 GLN A 25 -8.336 -2.906 3.692 1.00 2.12 N ATOM 0 H GLN A 25 -8.332 -0.083 1.088 1.00 0.43 H new ATOM 0 HA GLN A 25 -9.985 -0.725 3.379 1.00 0.67 H new ATOM 0 HB2 GLN A 25 -7.675 1.225 3.072 1.00 0.79 H new ATOM 0 HB3 GLN A 25 -8.275 0.524 4.562 1.00 0.79 H new ATOM 0 HG2 GLN A 25 -7.101 -1.142 2.309 1.00 0.91 H new ATOM 0 HG3 GLN A 25 -6.135 -0.492 3.618 1.00 0.91 H new ATOM 0 HE21 GLN A 25 -8.688 -2.775 2.744 1.00 2.12 H new ATOM 0 HE22 GLN A 25 -8.622 -3.721 4.234 1.00 2.12 H new ATOM 371 N LEU A 26 -10.385 2.014 1.748 1.00 0.59 N ATOM 372 CA LEU A 26 -11.286 3.146 1.574 1.00 0.83 C ATOM 373 C LEU A 26 -12.685 2.643 1.226 1.00 0.81 C ATOM 374 O LEU A 26 -13.691 3.251 1.597 1.00 1.07 O ATOM 375 CB LEU A 26 -10.788 4.056 0.449 1.00 1.04 C ATOM 376 CG LEU A 26 -9.282 4.338 0.444 1.00 0.91 C ATOM 377 CD1 LEU A 26 -8.910 5.237 -0.728 1.00 1.57 C ATOM 378 CD2 LEU A 26 -8.840 4.959 1.764 1.00 1.17 C ATOM 0 H LEU A 26 -9.800 1.815 0.937 1.00 0.59 H new ATOM 0 HA LEU A 26 -11.316 3.711 2.506 1.00 0.83 H new ATOM 0 HB2 LEU A 26 -11.058 3.605 -0.506 1.00 1.04 H new ATOM 0 HB3 LEU A 26 -11.317 5.007 0.513 1.00 1.04 H new ATOM 0 HG LEU A 26 -8.759 3.389 0.328 1.00 0.91 H new ATOM 0 HD11 LEU A 26 -7.837 5.426 -0.715 1.00 1.57 H new ATOM 0 HD12 LEU A 26 -9.181 4.747 -1.663 1.00 1.57 H new ATOM 0 HD13 LEU A 26 -9.446 6.182 -0.646 1.00 1.57 H new ATOM 0 HD21 LEU A 26 -7.767 5.150 1.735 1.00 1.17 H new ATOM 0 HD22 LEU A 26 -9.371 5.898 1.920 1.00 1.17 H new ATOM 0 HD23 LEU A 26 -9.065 4.274 2.582 1.00 1.17 H new ATOM 390 N ILE A 27 -12.728 1.526 0.508 1.00 0.57 N ATOM 391 CA ILE A 27 -13.982 0.950 0.035 1.00 0.65 C ATOM 392 C ILE A 27 -14.678 0.163 1.142 1.00 0.74 C ATOM 393 O ILE A 27 -15.859 0.376 1.418 1.00 1.01 O ATOM 394 CB ILE A 27 -13.745 0.027 -1.184 1.00 0.69 C ATOM 395 CG1 ILE A 27 -13.264 0.832 -2.396 1.00 0.97 C ATOM 396 CG2 ILE A 27 -14.999 -0.752 -1.532 1.00 1.53 C ATOM 397 CD1 ILE A 27 -14.225 1.911 -2.844 1.00 1.59 C ATOM 0 H ILE A 27 -11.899 0.996 0.238 1.00 0.57 H new ATOM 0 HA ILE A 27 -14.624 1.777 -0.267 1.00 0.65 H new ATOM 0 HB ILE A 27 -12.966 -0.685 -0.912 1.00 0.69 H new ATOM 0 HG12 ILE A 27 -12.305 1.292 -2.156 1.00 0.97 H new ATOM 0 HG13 ILE A 27 -13.090 0.148 -3.227 1.00 0.97 H new ATOM 0 HG21 ILE A 27 -14.803 -1.392 -2.392 1.00 1.53 H new ATOM 0 HG22 ILE A 27 -15.293 -1.367 -0.682 1.00 1.53 H new ATOM 0 HG23 ILE A 27 -15.804 -0.057 -1.773 1.00 1.53 H new ATOM 0 HD11 ILE A 27 -13.810 2.433 -3.706 1.00 1.59 H new ATOM 0 HD12 ILE A 27 -15.178 1.458 -3.118 1.00 1.59 H new ATOM 0 HD13 ILE A 27 -14.381 2.620 -2.031 1.00 1.59 H new ATOM 409 N THR A 28 -13.945 -0.736 1.777 1.00 0.76 N ATOM 410 CA THR A 28 -14.505 -1.570 2.821 1.00 1.06 C ATOM 411 C THR A 28 -14.125 -1.037 4.201 1.00 1.57 C ATOM 412 O THR A 28 -13.207 -1.603 4.837 1.00 2.06 O ATOM 413 CB THR A 28 -14.042 -3.034 2.673 1.00 1.31 C ATOM 414 OG1 THR A 28 -12.607 -3.102 2.649 1.00 2.14 O ATOM 415 CG2 THR A 28 -14.597 -3.650 1.395 1.00 1.54 C ATOM 416 OXT THR A 28 -14.737 -0.039 4.637 1.00 2.21 O ATOM 0 H THR A 28 -12.958 -0.905 1.585 1.00 0.76 H new ATOM 0 HA THR A 28 -15.590 -1.542 2.720 1.00 1.06 H new ATOM 0 HB THR A 28 -14.419 -3.594 3.529 1.00 1.31 H new ATOM 0 HG1 THR A 28 -12.261 -2.472 1.983 1.00 2.14 H new ATOM 0 HG21 THR A 28 -14.258 -4.682 1.312 1.00 1.54 H new ATOM 0 HG22 THR A 28 -15.686 -3.627 1.423 1.00 1.54 H new ATOM 0 HG23 THR A 28 -14.245 -3.082 0.534 1.00 1.54 H new