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 Set 1.1: A 12 MET CE :methyl -109:sc= -0.957 (180deg=-3.21!) USER MOD Set 1.2: A 22 THR OG1 : rot -45:sc= 0.605 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -64:sc= 0.776 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.039) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.802 K(o=-0.8,f=-0.024) USER MOD Single : A 28 THR OG1 : rot 42:sc= -0.351 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 3.957 4.569 -4.872 1.00 0.59 N ATOM 88 CA VAL A 8 3.457 5.928 -5.106 1.00 0.57 C ATOM 89 C VAL A 8 2.182 6.235 -4.318 1.00 0.57 C ATOM 90 O VAL A 8 1.638 5.376 -3.629 1.00 0.65 O ATOM 91 CB VAL A 8 3.197 6.179 -6.608 1.00 0.88 C ATOM 92 CG1 VAL A 8 4.499 6.117 -7.401 1.00 1.16 C ATOM 93 CG2 VAL A 8 2.195 5.172 -7.157 1.00 0.96 C ATOM 0 HA VAL A 8 4.242 6.597 -4.753 1.00 0.57 H new ATOM 0 HB VAL A 8 2.776 7.179 -6.714 1.00 0.88 H new ATOM 0 HG11 VAL A 8 4.291 6.297 -8.456 1.00 1.16 H new ATOM 0 HG12 VAL A 8 5.187 6.878 -7.032 1.00 1.16 H new ATOM 0 HG13 VAL A 8 4.951 5.132 -7.283 1.00 1.16 H new ATOM 0 HG21 VAL A 8 2.026 5.367 -8.216 1.00 0.96 H new ATOM 0 HG22 VAL A 8 2.587 4.163 -7.032 1.00 0.96 H new ATOM 0 HG23 VAL A 8 1.253 5.265 -6.617 1.00 0.96 H new ATOM 103 N ALA A 9 1.719 7.478 -4.431 1.00 0.73 N ATOM 104 CA ALA A 9 0.518 7.923 -3.732 1.00 0.90 C ATOM 105 C ALA A 9 -0.669 7.019 -4.041 1.00 0.93 C ATOM 106 O ALA A 9 -0.966 6.741 -5.204 1.00 1.91 O ATOM 107 CB ALA A 9 0.191 9.360 -4.102 1.00 1.18 C ATOM 0 H ALA A 9 2.161 8.197 -5.003 1.00 0.73 H new ATOM 0 HA ALA A 9 0.716 7.868 -2.662 1.00 0.90 H new ATOM 0 HB1 ALA A 9 -0.707 9.677 -3.572 1.00 1.18 H new ATOM 0 HB2 ALA A 9 1.023 10.006 -3.823 1.00 1.18 H new ATOM 0 HB3 ALA A 9 0.022 9.430 -5.177 1.00 1.18 H new ATOM 113 N GLY A 10 -1.343 6.567 -2.995 1.00 0.53 N ATOM 114 CA GLY A 10 -2.447 5.640 -3.161 1.00 0.42 C ATOM 115 C GLY A 10 -2.009 4.214 -2.906 1.00 0.35 C ATOM 116 O GLY A 10 -2.831 3.327 -2.646 1.00 0.46 O ATOM 0 H GLY A 10 -1.145 6.826 -2.028 1.00 0.53 H new ATOM 0 HA2 GLY A 10 -3.253 5.904 -2.476 1.00 0.42 H new ATOM 0 HA3 GLY A 10 -2.847 5.725 -4.171 1.00 0.42 H new ATOM 120 N TYR A 11 -0.704 3.999 -2.958 1.00 0.31 N ATOM 121 CA TYR A 11 -0.130 2.690 -2.722 1.00 0.30 C ATOM 122 C TYR A 11 0.666 2.658 -1.427 1.00 0.38 C ATOM 123 O TYR A 11 1.276 3.645 -1.018 1.00 0.60 O ATOM 124 CB TYR A 11 0.762 2.278 -3.891 1.00 0.31 C ATOM 125 CG TYR A 11 -0.004 1.777 -5.085 1.00 0.26 C ATOM 126 CD1 TYR A 11 -0.402 0.454 -5.151 1.00 0.31 C ATOM 127 CD2 TYR A 11 -0.328 2.616 -6.143 1.00 0.46 C ATOM 128 CE1 TYR A 11 -1.104 -0.029 -6.232 1.00 0.35 C ATOM 129 CE2 TYR A 11 -1.031 2.144 -7.233 1.00 0.51 C ATOM 130 CZ TYR A 11 -1.418 0.820 -7.273 1.00 0.38 C ATOM 131 OH TYR A 11 -2.122 0.346 -8.355 1.00 0.50 O ATOM 0 H TYR A 11 -0.018 4.725 -3.164 1.00 0.31 H new ATOM 0 HA TYR A 11 -0.953 1.981 -2.633 1.00 0.30 H new ATOM 0 HB2 TYR A 11 1.370 3.131 -4.192 1.00 0.31 H new ATOM 0 HB3 TYR A 11 1.448 1.500 -3.557 1.00 0.31 H new ATOM 0 HD1 TYR A 11 -0.157 -0.213 -4.338 1.00 0.31 H new ATOM 0 HD2 TYR A 11 -0.026 3.652 -6.113 1.00 0.46 H new ATOM 0 HE1 TYR A 11 -1.407 -1.065 -6.265 1.00 0.35 H new ATOM 0 HE2 TYR A 11 -1.277 2.807 -8.050 1.00 0.51 H new ATOM 0 HH TYR A 11 -2.261 1.072 -8.998 1.00 0.50 H new ATOM 141 N MET A 12 0.629 1.515 -0.786 1.00 0.41 N ATOM 142 CA MET A 12 1.365 1.280 0.436 1.00 0.48 C ATOM 143 C MET A 12 2.272 0.079 0.243 1.00 0.45 C ATOM 144 O MET A 12 1.854 -0.923 -0.338 1.00 0.59 O ATOM 145 CB MET A 12 0.383 1.035 1.587 1.00 0.57 C ATOM 146 CG MET A 12 -0.660 -0.035 1.285 1.00 0.63 C ATOM 147 SD MET A 12 -1.773 -0.329 2.671 1.00 1.00 S ATOM 148 CE MET A 12 -2.473 1.305 2.904 1.00 1.75 C ATOM 0 H MET A 12 0.082 0.713 -1.100 1.00 0.41 H new ATOM 0 HA MET A 12 1.974 2.150 0.680 1.00 0.48 H new ATOM 0 HB2 MET A 12 0.943 0.743 2.475 1.00 0.57 H new ATOM 0 HB3 MET A 12 -0.126 1.969 1.824 1.00 0.57 H new ATOM 0 HG2 MET A 12 -1.242 0.266 0.414 1.00 0.63 H new ATOM 0 HG3 MET A 12 -0.156 -0.966 1.025 1.00 0.63 H new ATOM 0 HE1 MET A 12 -2.085 1.739 3.825 1.00 1.75 H new ATOM 0 HE2 MET A 12 -2.202 1.941 2.061 1.00 1.75 H new ATOM 0 HE3 MET A 12 -3.559 1.230 2.967 1.00 1.75 H new ATOM 158 N ARG A 13 3.518 0.175 0.686 1.00 0.52 N ATOM 159 CA ARG A 13 4.417 -0.958 0.553 1.00 0.53 C ATOM 160 C ARG A 13 4.153 -1.940 1.672 1.00 0.52 C ATOM 161 O ARG A 13 3.693 -1.564 2.751 1.00 0.83 O ATOM 162 CB ARG A 13 5.899 -0.538 0.516 1.00 0.72 C ATOM 163 CG ARG A 13 6.455 0.021 1.812 1.00 1.27 C ATOM 164 CD ARG A 13 6.989 -1.069 2.734 1.00 1.36 C ATOM 165 NE ARG A 13 6.237 -1.133 3.986 1.00 1.42 N ATOM 166 CZ ARG A 13 6.703 -1.655 5.121 1.00 2.00 C ATOM 167 NH1 ARG A 13 7.902 -2.233 5.161 1.00 2.38 N ATOM 168 NH2 ARG A 13 5.953 -1.616 6.212 1.00 2.51 N ATOM 0 H ARG A 13 3.919 1.002 1.128 1.00 0.52 H new ATOM 0 HA ARG A 13 4.217 -1.437 -0.406 1.00 0.53 H new ATOM 0 HB2 ARG A 13 6.496 -1.403 0.229 1.00 0.72 H new ATOM 0 HB3 ARG A 13 6.026 0.211 -0.266 1.00 0.72 H new ATOM 0 HG2 ARG A 13 7.255 0.726 1.587 1.00 1.27 H new ATOM 0 HG3 ARG A 13 5.674 0.579 2.328 1.00 1.27 H new ATOM 0 HD2 ARG A 13 6.936 -2.033 2.228 1.00 1.36 H new ATOM 0 HD3 ARG A 13 8.041 -0.880 2.950 1.00 1.36 H new ATOM 0 HE ARG A 13 5.291 -0.752 3.992 1.00 1.42 H new ATOM 0 HH11 ARG A 13 8.474 -2.280 4.318 1.00 2.38 H new ATOM 0 HH12 ARG A 13 8.248 -2.629 6.035 1.00 2.38 H new ATOM 0 HH21 ARG A 13 5.027 -1.189 6.179 1.00 2.51 H new ATOM 0 HH22 ARG A 13 6.301 -2.013 7.085 1.00 2.51 H new ATOM 182 N THR A 14 4.448 -3.188 1.410 1.00 0.37 N ATOM 183 CA THR A 14 4.138 -4.249 2.334 1.00 0.48 C ATOM 184 C THR A 14 5.406 -5.005 2.701 1.00 0.43 C ATOM 185 O THR A 14 6.415 -4.891 2.001 1.00 0.39 O ATOM 186 CB THR A 14 3.106 -5.194 1.699 1.00 0.64 C ATOM 187 OG1 THR A 14 3.619 -5.697 0.460 1.00 0.67 O ATOM 188 CG2 THR A 14 1.798 -4.457 1.440 1.00 0.80 C ATOM 0 H THR A 14 4.908 -3.496 0.554 1.00 0.37 H new ATOM 0 HA THR A 14 3.715 -3.828 3.246 1.00 0.48 H new ATOM 0 HB THR A 14 2.917 -6.019 2.386 1.00 0.64 H new ATOM 0 HG1 THR A 14 3.732 -4.956 -0.172 1.00 0.67 H new ATOM 0 HG21 THR A 14 1.078 -5.141 0.990 1.00 0.80 H new ATOM 0 HG22 THR A 14 1.400 -4.080 2.382 1.00 0.80 H new ATOM 0 HG23 THR A 14 1.979 -3.623 0.762 1.00 0.80 H new ATOM 196 N PRO A 15 5.383 -5.788 3.796 1.00 0.58 N ATOM 197 CA PRO A 15 6.551 -6.559 4.249 1.00 0.62 C ATOM 198 C PRO A 15 6.947 -7.665 3.267 1.00 0.64 C ATOM 199 O PRO A 15 7.821 -8.484 3.558 1.00 0.83 O ATOM 200 CB PRO A 15 6.102 -7.158 5.593 1.00 0.81 C ATOM 201 CG PRO A 15 4.884 -6.390 5.982 1.00 1.15 C ATOM 202 CD PRO A 15 4.236 -5.971 4.696 1.00 0.81 C ATOM 0 HA PRO A 15 7.437 -5.930 4.330 1.00 0.62 H new ATOM 0 HB2 PRO A 15 5.882 -8.221 5.495 1.00 0.81 H new ATOM 0 HB3 PRO A 15 6.884 -7.063 6.346 1.00 0.81 H new ATOM 0 HG2 PRO A 15 4.209 -7.004 6.578 1.00 1.15 H new ATOM 0 HG3 PRO A 15 5.146 -5.523 6.588 1.00 1.15 H new ATOM 0 HD2 PRO A 15 3.548 -6.730 4.324 1.00 0.81 H new ATOM 0 HD3 PRO A 15 3.663 -5.051 4.813 1.00 0.81 H new ATOM 210 N ASP A 16 6.292 -7.694 2.114 1.00 0.61 N ATOM 211 CA ASP A 16 6.653 -8.622 1.057 1.00 0.75 C ATOM 212 C ASP A 16 7.585 -7.946 0.056 1.00 0.71 C ATOM 213 O ASP A 16 8.220 -8.613 -0.758 1.00 0.95 O ATOM 214 CB ASP A 16 5.412 -9.131 0.311 1.00 0.90 C ATOM 215 CG ASP A 16 4.449 -9.902 1.192 1.00 1.42 C ATOM 216 OD1 ASP A 16 4.801 -11.007 1.650 1.00 1.81 O ATOM 217 OD2 ASP A 16 3.326 -9.404 1.422 1.00 2.10 O ATOM 0 H ASP A 16 5.507 -7.083 1.889 1.00 0.61 H new ATOM 0 HA ASP A 16 7.156 -9.468 1.524 1.00 0.75 H new ATOM 0 HB2 ASP A 16 4.889 -8.282 -0.129 1.00 0.90 H new ATOM 0 HB3 ASP A 16 5.730 -9.771 -0.512 1.00 0.90 H new ATOM 222 N GLY A 17 7.670 -6.618 0.124 1.00 0.52 N ATOM 223 CA GLY A 17 8.435 -5.885 -0.864 1.00 0.62 C ATOM 224 C GLY A 17 7.618 -5.634 -2.115 1.00 0.56 C ATOM 225 O GLY A 17 8.148 -5.579 -3.224 1.00 0.86 O ATOM 0 H GLY A 17 7.226 -6.044 0.840 1.00 0.52 H new ATOM 0 HA2 GLY A 17 8.761 -4.934 -0.443 1.00 0.62 H new ATOM 0 HA3 GLY A 17 9.334 -6.445 -1.120 1.00 0.62 H new ATOM 229 N ARG A 18 6.314 -5.511 -1.926 1.00 0.45 N ATOM 230 CA ARG A 18 5.389 -5.229 -3.014 1.00 0.49 C ATOM 231 C ARG A 18 4.435 -4.128 -2.577 1.00 0.38 C ATOM 232 O ARG A 18 4.417 -3.755 -1.401 1.00 0.50 O ATOM 233 CB ARG A 18 4.601 -6.490 -3.401 1.00 0.72 C ATOM 234 CG ARG A 18 3.837 -7.092 -2.238 1.00 1.54 C ATOM 235 CD ARG A 18 3.066 -8.341 -2.626 1.00 2.10 C ATOM 236 NE ARG A 18 2.487 -8.976 -1.442 1.00 2.61 N ATOM 237 CZ ARG A 18 1.566 -9.936 -1.466 1.00 3.23 C ATOM 238 NH1 ARG A 18 1.096 -10.390 -2.618 1.00 3.54 N ATOM 239 NH2 ARG A 18 1.134 -10.452 -0.323 1.00 3.91 N ATOM 0 H ARG A 18 5.866 -5.604 -1.014 1.00 0.45 H new ATOM 0 HA ARG A 18 5.953 -4.904 -3.889 1.00 0.49 H new ATOM 0 HB2 ARG A 18 3.901 -6.243 -4.199 1.00 0.72 H new ATOM 0 HB3 ARG A 18 5.290 -7.234 -3.800 1.00 0.72 H new ATOM 0 HG2 ARG A 18 4.535 -7.335 -1.437 1.00 1.54 H new ATOM 0 HG3 ARG A 18 3.143 -6.350 -1.842 1.00 1.54 H new ATOM 0 HD2 ARG A 18 2.275 -8.083 -3.330 1.00 2.10 H new ATOM 0 HD3 ARG A 18 3.729 -9.041 -3.134 1.00 2.10 H new ATOM 0 HE ARG A 18 2.814 -8.659 -0.529 1.00 2.61 H new ATOM 0 HH11 ARG A 18 1.440 -10.003 -3.497 1.00 3.54 H new ATOM 0 HH12 ARG A 18 0.390 -11.126 -2.626 1.00 3.54 H new ATOM 0 HH21 ARG A 18 1.508 -10.112 0.563 1.00 3.91 H new ATOM 0 HH22 ARG A 18 0.428 -11.188 -0.330 1.00 3.91 H new ATOM 253 N CYS A 19 3.630 -3.627 -3.499 1.00 0.33 N ATOM 254 CA CYS A 19 2.730 -2.528 -3.192 1.00 0.36 C ATOM 255 C CYS A 19 1.284 -2.990 -3.166 1.00 0.39 C ATOM 256 O CYS A 19 0.867 -3.829 -3.967 1.00 0.56 O ATOM 257 CB CYS A 19 2.893 -1.394 -4.203 1.00 0.51 C ATOM 258 SG CYS A 19 4.600 -0.790 -4.370 1.00 0.57 S ATOM 0 H CYS A 19 3.581 -3.962 -4.461 1.00 0.33 H new ATOM 0 HA CYS A 19 2.992 -2.159 -2.200 1.00 0.36 H new ATOM 0 HB2 CYS A 19 2.543 -1.736 -5.177 1.00 0.51 H new ATOM 0 HB3 CYS A 19 2.252 -0.563 -3.908 1.00 0.51 H new ATOM 0 HG CYS A 19 4.638 0.167 -5.249 1.00 0.57 H new ATOM 263 N LYS A 20 0.537 -2.437 -2.230 1.00 0.36 N ATOM 264 CA LYS A 20 -0.886 -2.692 -2.117 1.00 0.44 C ATOM 265 C LYS A 20 -1.607 -1.355 -2.181 1.00 0.37 C ATOM 266 O LYS A 20 -1.188 -0.396 -1.543 1.00 0.34 O ATOM 267 CB LYS A 20 -1.200 -3.405 -0.793 1.00 0.58 C ATOM 268 CG LYS A 20 -2.665 -3.775 -0.610 1.00 1.13 C ATOM 269 CD LYS A 20 -2.951 -4.130 0.835 1.00 1.45 C ATOM 270 CE LYS A 20 -4.387 -4.580 1.032 1.00 2.03 C ATOM 271 NZ LYS A 20 -4.644 -5.919 0.437 1.00 2.73 N ATOM 0 H LYS A 20 0.901 -1.796 -1.525 1.00 0.36 H new ATOM 0 HA LYS A 20 -1.217 -3.339 -2.929 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -0.598 -4.312 -0.731 1.00 0.58 H new ATOM 0 HB3 LYS A 20 -0.894 -2.763 0.033 1.00 0.58 H new ATOM 0 HG2 LYS A 20 -3.297 -2.942 -0.917 1.00 1.13 H new ATOM 0 HG3 LYS A 20 -2.915 -4.619 -1.253 1.00 1.13 H new ATOM 0 HD2 LYS A 20 -2.275 -4.923 1.155 1.00 1.45 H new ATOM 0 HD3 LYS A 20 -2.751 -3.265 1.468 1.00 1.45 H new ATOM 0 HE2 LYS A 20 -4.614 -4.609 2.098 1.00 2.03 H new ATOM 0 HE3 LYS A 20 -5.060 -3.850 0.582 1.00 2.03 H new ATOM 0 HZ1 LYS A 20 -5.606 -6.229 0.683 1.00 2.73 H new ATOM 0 HZ2 LYS A 20 -4.552 -5.863 -0.597 1.00 2.73 H new ATOM 0 HZ3 LYS A 20 -3.954 -6.602 0.809 1.00 2.73 H new ATOM 285 N PRO A 21 -2.659 -1.240 -2.985 1.00 0.42 N ATOM 286 CA PRO A 21 -3.400 0.007 -3.103 1.00 0.42 C ATOM 287 C PRO A 21 -4.424 0.195 -1.985 1.00 0.36 C ATOM 288 O PRO A 21 -5.245 -0.681 -1.717 1.00 0.36 O ATOM 289 CB PRO A 21 -4.084 -0.139 -4.445 1.00 0.53 C ATOM 290 CG PRO A 21 -4.325 -1.603 -4.590 1.00 0.57 C ATOM 291 CD PRO A 21 -3.197 -2.294 -3.868 1.00 0.53 C ATOM 0 HA PRO A 21 -2.754 0.882 -3.025 1.00 0.42 H new ATOM 0 HB2 PRO A 21 -5.019 0.421 -4.476 1.00 0.53 H new ATOM 0 HB3 PRO A 21 -3.458 0.241 -5.252 1.00 0.53 H new ATOM 0 HG2 PRO A 21 -5.288 -1.882 -4.163 1.00 0.57 H new ATOM 0 HG3 PRO A 21 -4.347 -1.891 -5.641 1.00 0.57 H new ATOM 0 HD2 PRO A 21 -3.551 -3.153 -3.298 1.00 0.53 H new ATOM 0 HD3 PRO A 21 -2.441 -2.661 -4.562 1.00 0.53 H new ATOM 299 N THR A 22 -4.405 1.365 -1.372 1.00 0.42 N ATOM 300 CA THR A 22 -5.215 1.631 -0.191 1.00 0.47 C ATOM 301 C THR A 22 -6.692 1.821 -0.536 1.00 0.38 C ATOM 302 O THR A 22 -7.499 2.150 0.336 1.00 0.42 O ATOM 303 CB THR A 22 -4.708 2.883 0.565 1.00 0.70 C ATOM 304 OG1 THR A 22 -5.405 3.032 1.808 1.00 1.58 O ATOM 305 CG2 THR A 22 -4.888 4.144 -0.271 1.00 1.11 C ATOM 0 H THR A 22 -3.833 2.154 -1.674 1.00 0.42 H new ATOM 0 HA THR A 22 -5.118 0.754 0.449 1.00 0.47 H new ATOM 0 HB THR A 22 -3.645 2.743 0.758 1.00 0.70 H new ATOM 0 HG1 THR A 22 -6.363 2.885 1.665 1.00 1.58 H new ATOM 0 HG21 THR A 22 -4.523 5.006 0.287 1.00 1.11 H new ATOM 0 HG22 THR A 22 -4.325 4.048 -1.200 1.00 1.11 H new ATOM 0 HG23 THR A 22 -5.945 4.281 -0.500 1.00 1.11 H new ATOM 313 N PHE A 23 -7.062 1.575 -1.787 1.00 0.36 N ATOM 314 CA PHE A 23 -8.434 1.820 -2.204 1.00 0.43 C ATOM 315 C PHE A 23 -9.357 0.753 -1.618 1.00 0.34 C ATOM 316 O PHE A 23 -10.534 1.003 -1.385 1.00 0.43 O ATOM 317 CB PHE A 23 -8.562 1.923 -3.735 1.00 0.58 C ATOM 318 CG PHE A 23 -8.559 0.620 -4.488 1.00 0.59 C ATOM 319 CD1 PHE A 23 -9.719 -0.132 -4.608 1.00 0.73 C ATOM 320 CD2 PHE A 23 -7.408 0.168 -5.102 1.00 0.58 C ATOM 321 CE1 PHE A 23 -9.724 -1.312 -5.323 1.00 0.83 C ATOM 322 CE2 PHE A 23 -7.405 -1.013 -5.816 1.00 0.70 C ATOM 323 CZ PHE A 23 -8.566 -1.754 -5.927 1.00 0.81 C ATOM 0 H PHE A 23 -6.446 1.214 -2.515 1.00 0.36 H new ATOM 0 HA PHE A 23 -8.744 2.789 -1.812 1.00 0.43 H new ATOM 0 HB2 PHE A 23 -9.487 2.452 -3.967 1.00 0.58 H new ATOM 0 HB3 PHE A 23 -7.742 2.537 -4.108 1.00 0.58 H new ATOM 0 HD1 PHE A 23 -10.628 0.210 -4.136 1.00 0.73 H new ATOM 0 HD2 PHE A 23 -6.499 0.746 -5.023 1.00 0.58 H new ATOM 0 HE1 PHE A 23 -10.633 -1.888 -5.409 1.00 0.83 H new ATOM 0 HE2 PHE A 23 -6.496 -1.358 -6.287 1.00 0.70 H new ATOM 0 HZ PHE A 23 -8.566 -2.678 -6.486 1.00 0.81 H new ATOM 333 N TYR A 24 -8.799 -0.427 -1.351 1.00 0.32 N ATOM 334 CA TYR A 24 -9.508 -1.464 -0.603 1.00 0.47 C ATOM 335 C TYR A 24 -9.862 -0.943 0.768 1.00 0.45 C ATOM 336 O TYR A 24 -10.952 -1.162 1.277 1.00 0.65 O ATOM 337 CB TYR A 24 -8.632 -2.696 -0.415 1.00 0.90 C ATOM 338 CG TYR A 24 -8.298 -3.421 -1.685 1.00 0.58 C ATOM 339 CD1 TYR A 24 -9.196 -4.311 -2.245 1.00 1.31 C ATOM 340 CD2 TYR A 24 -7.090 -3.205 -2.327 1.00 0.70 C ATOM 341 CE1 TYR A 24 -8.900 -4.975 -3.414 1.00 2.25 C ATOM 342 CE2 TYR A 24 -6.783 -3.864 -3.496 1.00 1.56 C ATOM 343 CZ TYR A 24 -7.677 -4.770 -4.023 1.00 2.37 C ATOM 344 OH TYR A 24 -7.385 -5.406 -5.211 1.00 3.35 O ATOM 0 H TYR A 24 -7.857 -0.689 -1.642 1.00 0.32 H new ATOM 0 HA TYR A 24 -10.402 -1.730 -1.167 1.00 0.47 H new ATOM 0 HB2 TYR A 24 -7.704 -2.396 0.072 1.00 0.90 H new ATOM 0 HB3 TYR A 24 -9.138 -3.386 0.260 1.00 0.90 H new ATOM 0 HD1 TYR A 24 -10.144 -4.488 -1.758 1.00 1.31 H new ATOM 0 HD2 TYR A 24 -6.379 -2.510 -1.905 1.00 0.70 H new ATOM 0 HE1 TYR A 24 -9.619 -5.652 -3.852 1.00 2.25 H new ATOM 0 HE2 TYR A 24 -5.846 -3.672 -3.997 1.00 1.56 H new ATOM 0 HH TYR A 24 -6.485 -5.153 -5.505 1.00 3.35 H new ATOM 354 N GLN A 25 -8.916 -0.221 1.337 1.00 0.43 N ATOM 355 CA GLN A 25 -9.036 0.270 2.694 1.00 0.67 C ATOM 356 C GLN A 25 -9.945 1.496 2.725 1.00 0.70 C ATOM 357 O GLN A 25 -10.378 1.940 3.787 1.00 0.96 O ATOM 358 CB GLN A 25 -7.643 0.586 3.256 1.00 0.79 C ATOM 359 CG GLN A 25 -6.623 -0.522 2.992 1.00 0.91 C ATOM 360 CD GLN A 25 -7.039 -1.877 3.550 1.00 1.32 C ATOM 361 OE1 GLN A 25 -6.688 -2.917 2.994 1.00 1.87 O ATOM 362 NE2 GLN A 25 -7.778 -1.879 4.646 1.00 2.12 N ATOM 0 H GLN A 25 -8.046 0.040 0.873 1.00 0.43 H new ATOM 0 HA GLN A 25 -9.488 -0.496 3.324 1.00 0.67 H new ATOM 0 HB2 GLN A 25 -7.283 1.516 2.815 1.00 0.79 H new ATOM 0 HB3 GLN A 25 -7.720 0.752 4.331 1.00 0.79 H new ATOM 0 HG2 GLN A 25 -6.467 -0.613 1.917 1.00 0.91 H new ATOM 0 HG3 GLN A 25 -5.666 -0.236 3.429 1.00 0.91 H new ATOM 0 HE21 GLN A 25 -8.050 -0.997 5.079 1.00 2.12 H new ATOM 0 HE22 GLN A 25 -8.076 -2.763 5.058 1.00 2.12 H new ATOM 371 N LEU A 26 -10.230 2.033 1.540 1.00 0.59 N ATOM 372 CA LEU A 26 -11.251 3.061 1.384 1.00 0.83 C ATOM 373 C LEU A 26 -12.619 2.396 1.283 1.00 0.81 C ATOM 374 O LEU A 26 -13.642 2.961 1.677 1.00 1.07 O ATOM 375 CB LEU A 26 -10.998 3.887 0.115 1.00 1.04 C ATOM 376 CG LEU A 26 -9.554 4.338 -0.103 1.00 0.91 C ATOM 377 CD1 LEU A 26 -9.442 5.124 -1.401 1.00 1.57 C ATOM 378 CD2 LEU A 26 -9.058 5.162 1.077 1.00 1.17 C ATOM 0 H LEU A 26 -9.764 1.770 0.671 1.00 0.59 H new ATOM 0 HA LEU A 26 -11.216 3.725 2.248 1.00 0.83 H new ATOM 0 HB2 LEU A 26 -11.310 3.299 -0.748 1.00 1.04 H new ATOM 0 HB3 LEU A 26 -11.635 4.771 0.146 1.00 1.04 H new ATOM 0 HG LEU A 26 -8.922 3.453 -0.178 1.00 0.91 H new ATOM 0 HD11 LEU A 26 -8.409 5.441 -1.547 1.00 1.57 H new ATOM 0 HD12 LEU A 26 -9.750 4.494 -2.236 1.00 1.57 H new ATOM 0 HD13 LEU A 26 -10.087 6.001 -1.352 1.00 1.57 H new ATOM 0 HD21 LEU A 26 -8.028 5.471 0.898 1.00 1.17 H new ATOM 0 HD22 LEU A 26 -9.687 6.045 1.194 1.00 1.17 H new ATOM 0 HD23 LEU A 26 -9.104 4.561 1.985 1.00 1.17 H new ATOM 390 N ILE A 27 -12.615 1.182 0.746 1.00 0.57 N ATOM 391 CA ILE A 27 -13.824 0.403 0.554 1.00 0.65 C ATOM 392 C ILE A 27 -14.251 -0.261 1.862 1.00 0.74 C ATOM 393 O ILE A 27 -15.438 -0.317 2.181 1.00 1.01 O ATOM 394 CB ILE A 27 -13.603 -0.677 -0.536 1.00 0.69 C ATOM 395 CG1 ILE A 27 -13.408 -0.021 -1.908 1.00 0.97 C ATOM 396 CG2 ILE A 27 -14.752 -1.677 -0.578 1.00 1.53 C ATOM 397 CD1 ILE A 27 -14.588 0.809 -2.369 1.00 1.59 C ATOM 0 H ILE A 27 -11.767 0.711 0.431 1.00 0.57 H new ATOM 0 HA ILE A 27 -14.615 1.079 0.230 1.00 0.65 H new ATOM 0 HB ILE A 27 -12.698 -1.228 -0.278 1.00 0.69 H new ATOM 0 HG12 ILE A 27 -12.523 0.614 -1.873 1.00 0.97 H new ATOM 0 HG13 ILE A 27 -13.214 -0.799 -2.647 1.00 0.97 H new ATOM 0 HG21 ILE A 27 -14.561 -2.418 -1.354 1.00 1.53 H new ATOM 0 HG22 ILE A 27 -14.836 -2.176 0.388 1.00 1.53 H new ATOM 0 HG23 ILE A 27 -15.682 -1.153 -0.798 1.00 1.53 H new ATOM 0 HD11 ILE A 27 -14.371 1.238 -3.347 1.00 1.59 H new ATOM 0 HD12 ILE A 27 -15.473 0.176 -2.439 1.00 1.59 H new ATOM 0 HD13 ILE A 27 -14.771 1.611 -1.653 1.00 1.59 H new ATOM 409 N THR A 28 -13.276 -0.755 2.615 1.00 0.76 N ATOM 410 CA THR A 28 -13.542 -1.426 3.873 1.00 1.06 C ATOM 411 C THR A 28 -13.913 -0.414 4.958 1.00 1.57 C ATOM 412 O THR A 28 -15.124 -0.190 5.171 1.00 2.06 O ATOM 413 CB THR A 28 -12.316 -2.254 4.321 1.00 1.31 C ATOM 414 OG1 THR A 28 -11.163 -1.404 4.423 1.00 2.14 O ATOM 415 CG2 THR A 28 -12.028 -3.384 3.340 1.00 1.54 C ATOM 416 OXT THR A 28 -12.996 0.167 5.580 1.00 2.21 O ATOM 0 H THR A 28 -12.287 -0.701 2.370 1.00 0.76 H new ATOM 0 HA THR A 28 -14.384 -2.101 3.722 1.00 1.06 H new ATOM 0 HB THR A 28 -12.540 -2.690 5.295 1.00 1.31 H new ATOM 0 HG1 THR A 28 -11.417 -0.558 4.847 1.00 2.14 H new ATOM 0 HG21 THR A 28 -11.161 -3.949 3.681 1.00 1.54 H new ATOM 0 HG22 THR A 28 -12.893 -4.045 3.283 1.00 1.54 H new ATOM 0 HG23 THR A 28 -11.825 -2.967 2.354 1.00 1.54 H new