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 -172:sc=-0.00475 (180deg=-0.154) USER MOD Single : A 14 THR OG1 : rot 170:sc= 0.126 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -169:sc= -0.0237 (180deg=-0.203) USER MOD Single : A 22 THR OG1 : rot -39:sc= 0.186 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.06) USER MOD Single : A 28 THR OG1 : rot -80:sc= 0.522 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 3.983 4.196 -4.616 1.00 0.59 N ATOM 88 CA VAL A 8 3.471 5.544 -4.851 1.00 0.57 C ATOM 89 C VAL A 8 2.257 5.853 -3.980 1.00 0.57 C ATOM 90 O VAL A 8 1.743 4.981 -3.277 1.00 0.65 O ATOM 91 CB VAL A 8 3.091 5.747 -6.336 1.00 0.88 C ATOM 92 CG1 VAL A 8 4.328 5.667 -7.217 1.00 1.16 C ATOM 93 CG2 VAL A 8 2.063 4.720 -6.774 1.00 0.96 C ATOM 0 HA VAL A 8 4.275 6.230 -4.585 1.00 0.57 H new ATOM 0 HB VAL A 8 2.651 6.739 -6.443 1.00 0.88 H new ATOM 0 HG11 VAL A 8 4.043 5.812 -8.259 1.00 1.16 H new ATOM 0 HG12 VAL A 8 5.035 6.443 -6.923 1.00 1.16 H new ATOM 0 HG13 VAL A 8 4.794 4.689 -7.101 1.00 1.16 H new ATOM 0 HG21 VAL A 8 1.811 4.882 -7.822 1.00 0.96 H new ATOM 0 HG22 VAL A 8 2.474 3.718 -6.650 1.00 0.96 H new ATOM 0 HG23 VAL A 8 1.165 4.821 -6.165 1.00 0.96 H new ATOM 103 N ALA A 9 1.817 7.105 -4.025 1.00 0.73 N ATOM 104 CA ALA A 9 0.642 7.532 -3.275 1.00 0.90 C ATOM 105 C ALA A 9 -0.589 6.748 -3.713 1.00 0.93 C ATOM 106 O ALA A 9 -0.902 6.674 -4.903 1.00 1.91 O ATOM 107 CB ALA A 9 0.409 9.029 -3.443 1.00 1.18 C ATOM 0 H ALA A 9 2.257 7.843 -4.574 1.00 0.73 H new ATOM 0 HA ALA A 9 0.821 7.330 -2.219 1.00 0.90 H new ATOM 0 HB1 ALA A 9 -0.473 9.326 -2.875 1.00 1.18 H new ATOM 0 HB2 ALA A 9 1.278 9.576 -3.077 1.00 1.18 H new ATOM 0 HB3 ALA A 9 0.255 9.257 -4.498 1.00 1.18 H new ATOM 113 N GLY A 10 -1.288 6.177 -2.746 1.00 0.53 N ATOM 114 CA GLY A 10 -2.407 5.315 -3.048 1.00 0.42 C ATOM 115 C GLY A 10 -2.030 3.854 -2.934 1.00 0.35 C ATOM 116 O GLY A 10 -2.887 2.968 -2.927 1.00 0.46 O ATOM 0 H GLY A 10 -1.098 6.297 -1.751 1.00 0.53 H new ATOM 0 HA2 GLY A 10 -3.230 5.533 -2.367 1.00 0.42 H new ATOM 0 HA3 GLY A 10 -2.765 5.522 -4.057 1.00 0.42 H new ATOM 120 N TYR A 11 -0.733 3.606 -2.838 1.00 0.31 N ATOM 121 CA TYR A 11 -0.226 2.257 -2.712 1.00 0.30 C ATOM 122 C TYR A 11 0.540 2.063 -1.415 1.00 0.38 C ATOM 123 O TYR A 11 1.611 2.634 -1.210 1.00 0.60 O ATOM 124 CB TYR A 11 0.658 1.896 -3.901 1.00 0.31 C ATOM 125 CG TYR A 11 -0.131 1.423 -5.090 1.00 0.26 C ATOM 126 CD1 TYR A 11 -0.475 0.091 -5.241 1.00 0.31 C ATOM 127 CD2 TYR A 11 -0.526 2.320 -6.074 1.00 0.46 C ATOM 128 CE1 TYR A 11 -1.189 -0.337 -6.344 1.00 0.35 C ATOM 129 CE2 TYR A 11 -1.237 1.903 -7.174 1.00 0.51 C ATOM 130 CZ TYR A 11 -1.605 0.529 -7.266 1.00 0.38 C ATOM 131 OH TYR A 11 -2.280 0.160 -8.411 1.00 0.50 O ATOM 0 H TYR A 11 -0.013 4.328 -2.845 1.00 0.31 H new ATOM 0 HA TYR A 11 -1.088 1.590 -2.697 1.00 0.30 H new ATOM 0 HB2 TYR A 11 1.249 2.766 -4.186 1.00 0.31 H new ATOM 0 HB3 TYR A 11 1.360 1.117 -3.603 1.00 0.31 H new ATOM 0 HD1 TYR A 11 -0.181 -0.624 -4.486 1.00 0.31 H new ATOM 0 HD2 TYR A 11 -0.270 3.364 -5.973 1.00 0.46 H new ATOM 0 HE1 TYR A 11 -1.412 -1.387 -6.460 1.00 0.35 H new ATOM 0 HE2 TYR A 11 -1.511 2.601 -7.951 1.00 0.51 H new ATOM 0 HH TYR A 11 -2.487 0.958 -8.940 1.00 0.50 H new ATOM 141 N MET A 12 -0.035 1.256 -0.552 1.00 0.41 N ATOM 142 CA MET A 12 0.588 0.876 0.697 1.00 0.48 C ATOM 143 C MET A 12 1.506 -0.314 0.450 1.00 0.45 C ATOM 144 O MET A 12 1.081 -1.329 -0.099 1.00 0.59 O ATOM 145 CB MET A 12 -0.497 0.536 1.734 1.00 0.57 C ATOM 146 CG MET A 12 -1.545 -0.461 1.227 1.00 0.63 C ATOM 147 SD MET A 12 -2.997 -0.576 2.298 1.00 1.00 S ATOM 148 CE MET A 12 -2.255 -1.156 3.819 1.00 1.75 C ATOM 0 H MET A 12 -0.955 0.841 -0.698 1.00 0.41 H new ATOM 0 HA MET A 12 1.183 1.701 1.089 1.00 0.48 H new ATOM 0 HB2 MET A 12 -0.020 0.126 2.624 1.00 0.57 H new ATOM 0 HB3 MET A 12 -0.999 1.455 2.036 1.00 0.57 H new ATOM 0 HG2 MET A 12 -1.862 -0.167 0.226 1.00 0.63 H new ATOM 0 HG3 MET A 12 -1.087 -1.446 1.140 1.00 0.63 H new ATOM 0 HE1 MET A 12 -3.039 -1.411 4.532 1.00 1.75 H new ATOM 0 HE2 MET A 12 -1.649 -2.039 3.615 1.00 1.75 H new ATOM 0 HE3 MET A 12 -1.624 -0.372 4.238 1.00 1.75 H new ATOM 158 N ARG A 13 2.772 -0.176 0.812 1.00 0.52 N ATOM 159 CA ARG A 13 3.742 -1.224 0.528 1.00 0.53 C ATOM 160 C ARG A 13 3.645 -2.349 1.546 1.00 0.52 C ATOM 161 O ARG A 13 3.209 -2.154 2.684 1.00 0.83 O ATOM 162 CB ARG A 13 5.174 -0.685 0.496 1.00 0.72 C ATOM 163 CG ARG A 13 5.623 -0.054 1.797 1.00 1.27 C ATOM 164 CD ARG A 13 7.140 -0.050 1.924 1.00 1.36 C ATOM 165 NE ARG A 13 7.671 -1.395 2.175 1.00 1.42 N ATOM 166 CZ ARG A 13 8.967 -1.709 2.136 1.00 2.00 C ATOM 167 NH1 ARG A 13 9.871 -0.792 1.810 1.00 2.38 N ATOM 168 NH2 ARG A 13 9.363 -2.946 2.419 1.00 2.51 N ATOM 0 H ARG A 13 3.149 0.639 1.296 1.00 0.52 H new ATOM 0 HA ARG A 13 3.501 -1.613 -0.461 1.00 0.53 H new ATOM 0 HB2 ARG A 13 5.853 -1.500 0.246 1.00 0.72 H new ATOM 0 HB3 ARG A 13 5.256 0.054 -0.301 1.00 0.72 H new ATOM 0 HG2 ARG A 13 5.250 0.969 1.854 1.00 1.27 H new ATOM 0 HG3 ARG A 13 5.189 -0.599 2.635 1.00 1.27 H new ATOM 0 HD2 ARG A 13 7.580 0.349 1.010 1.00 1.36 H new ATOM 0 HD3 ARG A 13 7.435 0.614 2.736 1.00 1.36 H new ATOM 0 HE ARG A 13 7.006 -2.137 2.393 1.00 1.42 H new ATOM 0 HH11 ARG A 13 9.576 0.159 1.588 1.00 2.38 H new ATOM 0 HH12 ARG A 13 10.860 -1.039 1.782 1.00 2.38 H new ATOM 0 HH21 ARG A 13 8.675 -3.658 2.667 1.00 2.51 H new ATOM 0 HH22 ARG A 13 10.354 -3.184 2.388 1.00 2.51 H new ATOM 182 N THR A 14 4.067 -3.521 1.123 1.00 0.37 N ATOM 183 CA THR A 14 4.001 -4.709 1.942 1.00 0.48 C ATOM 184 C THR A 14 5.376 -5.002 2.547 1.00 0.43 C ATOM 185 O THR A 14 6.360 -4.349 2.183 1.00 0.39 O ATOM 186 CB THR A 14 3.528 -5.900 1.085 1.00 0.64 C ATOM 187 OG1 THR A 14 4.558 -6.297 0.169 1.00 0.67 O ATOM 188 CG2 THR A 14 2.280 -5.515 0.301 1.00 0.80 C ATOM 0 H THR A 14 4.467 -3.676 0.198 1.00 0.37 H new ATOM 0 HA THR A 14 3.290 -4.551 2.753 1.00 0.48 H new ATOM 0 HB THR A 14 3.299 -6.733 1.750 1.00 0.64 H new ATOM 0 HG1 THR A 14 4.311 -7.146 -0.253 1.00 0.67 H new ATOM 0 HG21 THR A 14 1.953 -6.362 -0.302 1.00 0.80 H new ATOM 0 HG22 THR A 14 1.487 -5.235 0.994 1.00 0.80 H new ATOM 0 HG23 THR A 14 2.506 -4.672 -0.351 1.00 0.80 H new ATOM 196 N PRO A 15 5.472 -5.972 3.477 1.00 0.58 N ATOM 197 CA PRO A 15 6.747 -6.367 4.081 1.00 0.62 C ATOM 198 C PRO A 15 7.745 -6.886 3.044 1.00 0.64 C ATOM 199 O PRO A 15 8.954 -6.728 3.199 1.00 0.83 O ATOM 200 CB PRO A 15 6.359 -7.484 5.068 1.00 0.81 C ATOM 201 CG PRO A 15 5.012 -7.943 4.625 1.00 1.15 C ATOM 202 CD PRO A 15 4.344 -6.737 4.032 1.00 0.81 C ATOM 0 HA PRO A 15 7.246 -5.523 4.558 1.00 0.62 H new ATOM 0 HB2 PRO A 15 7.081 -8.300 5.044 1.00 0.81 H new ATOM 0 HB3 PRO A 15 6.332 -7.113 6.093 1.00 0.81 H new ATOM 0 HG2 PRO A 15 5.094 -8.745 3.891 1.00 1.15 H new ATOM 0 HG3 PRO A 15 4.437 -8.336 5.464 1.00 1.15 H new ATOM 0 HD2 PRO A 15 3.625 -7.013 3.261 1.00 0.81 H new ATOM 0 HD3 PRO A 15 3.801 -6.166 4.785 1.00 0.81 H new ATOM 210 N ASP A 16 7.230 -7.468 1.966 1.00 0.61 N ATOM 211 CA ASP A 16 8.077 -8.069 0.939 1.00 0.75 C ATOM 212 C ASP A 16 8.648 -7.009 0.014 1.00 0.71 C ATOM 213 O ASP A 16 9.592 -7.263 -0.736 1.00 0.95 O ATOM 214 CB ASP A 16 7.285 -9.080 0.114 1.00 0.90 C ATOM 215 CG ASP A 16 6.711 -10.192 0.955 1.00 1.42 C ATOM 216 OD1 ASP A 16 7.457 -11.134 1.298 1.00 1.81 O ATOM 217 OD2 ASP A 16 5.515 -10.123 1.289 1.00 2.10 O ATOM 0 H ASP A 16 6.230 -7.537 1.780 1.00 0.61 H new ATOM 0 HA ASP A 16 8.897 -8.577 1.446 1.00 0.75 H new ATOM 0 HB2 ASP A 16 6.475 -8.566 -0.404 1.00 0.90 H new ATOM 0 HB3 ASP A 16 7.933 -9.506 -0.652 1.00 0.90 H new ATOM 222 N GLY A 17 8.065 -5.824 0.063 1.00 0.52 N ATOM 223 CA GLY A 17 8.517 -4.744 -0.781 1.00 0.62 C ATOM 224 C GLY A 17 7.623 -4.555 -1.984 1.00 0.56 C ATOM 225 O GLY A 17 7.969 -3.826 -2.913 1.00 0.86 O ATOM 0 H GLY A 17 7.283 -5.591 0.675 1.00 0.52 H new ATOM 0 HA2 GLY A 17 8.547 -3.820 -0.203 1.00 0.62 H new ATOM 0 HA3 GLY A 17 9.535 -4.945 -1.114 1.00 0.62 H new ATOM 229 N ARG A 18 6.480 -5.221 -1.972 1.00 0.45 N ATOM 230 CA ARG A 18 5.506 -5.083 -3.040 1.00 0.49 C ATOM 231 C ARG A 18 4.476 -4.035 -2.656 1.00 0.38 C ATOM 232 O ARG A 18 4.544 -3.463 -1.567 1.00 0.50 O ATOM 233 CB ARG A 18 4.844 -6.430 -3.344 1.00 0.72 C ATOM 234 CG ARG A 18 5.780 -7.414 -4.030 1.00 1.54 C ATOM 235 CD ARG A 18 6.154 -6.929 -5.420 1.00 2.10 C ATOM 236 NE ARG A 18 7.291 -7.664 -5.977 1.00 2.61 N ATOM 237 CZ ARG A 18 7.479 -7.875 -7.276 1.00 3.23 C ATOM 238 NH1 ARG A 18 6.561 -7.503 -8.164 1.00 3.54 N ATOM 239 NH2 ARG A 18 8.577 -8.494 -7.692 1.00 3.91 N ATOM 0 H ARG A 18 6.204 -5.865 -1.231 1.00 0.45 H new ATOM 0 HA ARG A 18 6.012 -4.756 -3.948 1.00 0.49 H new ATOM 0 HB2 ARG A 18 4.483 -6.869 -2.414 1.00 0.72 H new ATOM 0 HB3 ARG A 18 3.972 -6.265 -3.977 1.00 0.72 H new ATOM 0 HG2 ARG A 18 6.681 -7.542 -3.431 1.00 1.54 H new ATOM 0 HG3 ARG A 18 5.301 -8.391 -4.098 1.00 1.54 H new ATOM 0 HD2 ARG A 18 5.295 -7.035 -6.083 1.00 2.10 H new ATOM 0 HD3 ARG A 18 6.395 -5.867 -5.379 1.00 2.10 H new ATOM 0 HE ARG A 18 7.983 -8.038 -5.327 1.00 2.61 H new ATOM 0 HH11 ARG A 18 5.702 -7.051 -7.851 1.00 3.54 H new ATOM 0 HH12 ARG A 18 6.716 -7.670 -9.158 1.00 3.54 H new ATOM 0 HH21 ARG A 18 9.274 -8.806 -7.016 1.00 3.91 H new ATOM 0 HH22 ARG A 18 8.724 -8.657 -8.688 1.00 3.91 H new ATOM 253 N CYS A 19 3.531 -3.775 -3.538 1.00 0.33 N ATOM 254 CA CYS A 19 2.567 -2.715 -3.304 1.00 0.36 C ATOM 255 C CYS A 19 1.146 -3.261 -3.238 1.00 0.39 C ATOM 256 O CYS A 19 0.812 -4.266 -3.873 1.00 0.56 O ATOM 257 CB CYS A 19 2.669 -1.659 -4.406 1.00 0.51 C ATOM 258 SG CYS A 19 4.355 -1.028 -4.687 1.00 0.57 S ATOM 0 H CYS A 19 3.409 -4.278 -4.417 1.00 0.33 H new ATOM 0 HA CYS A 19 2.799 -2.258 -2.342 1.00 0.36 H new ATOM 0 HB2 CYS A 19 2.293 -2.085 -5.337 1.00 0.51 H new ATOM 0 HB3 CYS A 19 2.018 -0.822 -4.152 1.00 0.51 H new ATOM 0 HG CYS A 19 4.334 -0.143 -5.639 1.00 0.57 H new ATOM 263 N LYS A 20 0.322 -2.597 -2.446 1.00 0.36 N ATOM 264 CA LYS A 20 -1.089 -2.905 -2.341 1.00 0.44 C ATOM 265 C LYS A 20 -1.871 -1.604 -2.414 1.00 0.37 C ATOM 266 O LYS A 20 -1.532 -0.641 -1.742 1.00 0.34 O ATOM 267 CB LYS A 20 -1.385 -3.627 -1.020 1.00 0.58 C ATOM 268 CG LYS A 20 -2.855 -3.965 -0.822 1.00 1.13 C ATOM 269 CD LYS A 20 -3.113 -4.615 0.527 1.00 1.45 C ATOM 270 CE LYS A 20 -2.358 -5.932 0.678 1.00 2.03 C ATOM 271 NZ LYS A 20 -2.742 -6.915 -0.367 1.00 2.73 N ATOM 0 H LYS A 20 0.619 -1.822 -1.853 1.00 0.36 H new ATOM 0 HA LYS A 20 -1.383 -3.565 -3.157 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -0.802 -4.547 -0.981 1.00 0.58 H new ATOM 0 HB3 LYS A 20 -1.051 -3.002 -0.192 1.00 0.58 H new ATOM 0 HG2 LYS A 20 -3.451 -3.056 -0.906 1.00 1.13 H new ATOM 0 HG3 LYS A 20 -3.183 -4.636 -1.616 1.00 1.13 H new ATOM 0 HD2 LYS A 20 -2.814 -3.932 1.322 1.00 1.45 H new ATOM 0 HD3 LYS A 20 -4.182 -4.794 0.645 1.00 1.45 H new ATOM 0 HE2 LYS A 20 -1.286 -5.744 0.623 1.00 2.03 H new ATOM 0 HE3 LYS A 20 -2.557 -6.353 1.663 1.00 2.03 H new ATOM 0 HZ1 LYS A 20 -2.354 -7.849 -0.125 1.00 2.73 H new ATOM 0 HZ2 LYS A 20 -3.779 -6.975 -0.423 1.00 2.73 H new ATOM 0 HZ3 LYS A 20 -2.363 -6.610 -1.286 1.00 2.73 H new ATOM 285 N PRO A 21 -2.900 -1.537 -3.249 1.00 0.42 N ATOM 286 CA PRO A 21 -3.685 -0.319 -3.401 1.00 0.42 C ATOM 287 C PRO A 21 -4.595 -0.073 -2.202 1.00 0.36 C ATOM 288 O PRO A 21 -5.494 -0.860 -1.913 1.00 0.36 O ATOM 289 CB PRO A 21 -4.491 -0.598 -4.656 1.00 0.53 C ATOM 290 CG PRO A 21 -4.695 -2.068 -4.620 1.00 0.57 C ATOM 291 CD PRO A 21 -3.401 -2.629 -4.102 1.00 0.53 C ATOM 0 HA PRO A 21 -3.069 0.578 -3.467 1.00 0.42 H new ATOM 0 HB2 PRO A 21 -5.440 -0.061 -4.651 1.00 0.53 H new ATOM 0 HB3 PRO A 21 -3.955 -0.289 -5.554 1.00 0.53 H new ATOM 0 HG2 PRO A 21 -5.529 -2.335 -3.970 1.00 0.57 H new ATOM 0 HG3 PRO A 21 -4.926 -2.459 -5.611 1.00 0.57 H new ATOM 0 HD2 PRO A 21 -3.554 -3.548 -3.537 1.00 0.53 H new ATOM 0 HD3 PRO A 21 -2.708 -2.864 -4.910 1.00 0.53 H new ATOM 299 N THR A 22 -4.369 1.038 -1.527 1.00 0.42 N ATOM 300 CA THR A 22 -5.054 1.339 -0.279 1.00 0.47 C ATOM 301 C THR A 22 -6.534 1.669 -0.512 1.00 0.38 C ATOM 302 O THR A 22 -7.275 1.958 0.428 1.00 0.42 O ATOM 303 CB THR A 22 -4.350 2.515 0.443 1.00 0.70 C ATOM 304 OG1 THR A 22 -4.776 2.602 1.807 1.00 1.58 O ATOM 305 CG2 THR A 22 -4.625 3.834 -0.264 1.00 1.11 C ATOM 0 H THR A 22 -3.709 1.756 -1.825 1.00 0.42 H new ATOM 0 HA THR A 22 -5.008 0.450 0.350 1.00 0.47 H new ATOM 0 HB THR A 22 -3.278 2.321 0.418 1.00 0.70 H new ATOM 0 HG1 THR A 22 -5.736 2.412 1.863 1.00 1.58 H new ATOM 0 HG21 THR A 22 -4.119 4.642 0.264 1.00 1.11 H new ATOM 0 HG22 THR A 22 -4.255 3.782 -1.288 1.00 1.11 H new ATOM 0 HG23 THR A 22 -5.698 4.024 -0.275 1.00 1.11 H new ATOM 313 N PHE A 23 -6.983 1.569 -1.760 1.00 0.36 N ATOM 314 CA PHE A 23 -8.344 1.961 -2.091 1.00 0.43 C ATOM 315 C PHE A 23 -9.337 0.964 -1.504 1.00 0.34 C ATOM 316 O PHE A 23 -10.478 1.310 -1.236 1.00 0.43 O ATOM 317 CB PHE A 23 -8.531 2.118 -3.611 1.00 0.58 C ATOM 318 CG PHE A 23 -8.860 0.850 -4.348 1.00 0.59 C ATOM 319 CD1 PHE A 23 -7.866 -0.043 -4.697 1.00 0.58 C ATOM 320 CD2 PHE A 23 -10.172 0.555 -4.690 1.00 0.73 C ATOM 321 CE1 PHE A 23 -8.168 -1.205 -5.376 1.00 0.70 C ATOM 322 CE2 PHE A 23 -10.481 -0.605 -5.365 1.00 0.83 C ATOM 323 CZ PHE A 23 -9.477 -1.489 -5.709 1.00 0.81 C ATOM 0 H PHE A 23 -6.432 1.225 -2.546 1.00 0.36 H new ATOM 0 HA PHE A 23 -8.538 2.937 -1.646 1.00 0.43 H new ATOM 0 HB2 PHE A 23 -9.327 2.841 -3.791 1.00 0.58 H new ATOM 0 HB3 PHE A 23 -7.618 2.538 -4.032 1.00 0.58 H new ATOM 0 HD1 PHE A 23 -6.840 0.171 -4.435 1.00 0.58 H new ATOM 0 HD2 PHE A 23 -10.960 1.243 -4.424 1.00 0.73 H new ATOM 0 HE1 PHE A 23 -7.380 -1.892 -5.647 1.00 0.70 H new ATOM 0 HE2 PHE A 23 -11.506 -0.823 -5.625 1.00 0.83 H new ATOM 0 HZ PHE A 23 -9.716 -2.400 -6.237 1.00 0.81 H new ATOM 333 N TYR A 24 -8.884 -0.271 -1.280 1.00 0.32 N ATOM 334 CA TYR A 24 -9.687 -1.255 -0.563 1.00 0.47 C ATOM 335 C TYR A 24 -10.037 -0.718 0.805 1.00 0.45 C ATOM 336 O TYR A 24 -11.164 -0.842 1.272 1.00 0.65 O ATOM 337 CB TYR A 24 -8.921 -2.558 -0.367 1.00 0.90 C ATOM 338 CG TYR A 24 -8.539 -3.262 -1.637 1.00 0.58 C ATOM 339 CD1 TYR A 24 -9.501 -3.683 -2.540 1.00 1.31 C ATOM 340 CD2 TYR A 24 -7.211 -3.526 -1.918 1.00 0.70 C ATOM 341 CE1 TYR A 24 -9.147 -4.349 -3.695 1.00 2.25 C ATOM 342 CE2 TYR A 24 -6.843 -4.185 -3.067 1.00 1.56 C ATOM 343 CZ TYR A 24 -7.814 -4.598 -3.955 1.00 2.37 C ATOM 344 OH TYR A 24 -7.448 -5.264 -5.103 1.00 3.35 O ATOM 0 H TYR A 24 -7.971 -0.609 -1.584 1.00 0.32 H new ATOM 0 HA TYR A 24 -10.582 -1.446 -1.154 1.00 0.47 H new ATOM 0 HB2 TYR A 24 -8.015 -2.348 0.202 1.00 0.90 H new ATOM 0 HB3 TYR A 24 -9.528 -3.232 0.237 1.00 0.90 H new ATOM 0 HD1 TYR A 24 -10.543 -3.487 -2.337 1.00 1.31 H new ATOM 0 HD2 TYR A 24 -6.449 -3.209 -1.222 1.00 0.70 H new ATOM 0 HE1 TYR A 24 -9.907 -4.673 -4.391 1.00 2.25 H new ATOM 0 HE2 TYR A 24 -5.801 -4.378 -3.273 1.00 1.56 H new ATOM 0 HH TYR A 24 -6.473 -5.355 -5.131 1.00 3.35 H new ATOM 354 N GLN A 25 -9.053 -0.089 1.417 1.00 0.43 N ATOM 355 CA GLN A 25 -9.178 0.406 2.775 1.00 0.67 C ATOM 356 C GLN A 25 -9.987 1.697 2.783 1.00 0.70 C ATOM 357 O GLN A 25 -10.506 2.117 3.815 1.00 0.96 O ATOM 358 CB GLN A 25 -7.784 0.656 3.358 1.00 0.79 C ATOM 359 CG GLN A 25 -6.829 -0.508 3.157 1.00 0.91 C ATOM 360 CD GLN A 25 -7.308 -1.772 3.834 1.00 1.32 C ATOM 361 OE1 GLN A 25 -8.033 -2.570 3.237 1.00 1.87 O ATOM 362 NE2 GLN A 25 -6.924 -1.956 5.085 1.00 2.12 N ATOM 0 H GLN A 25 -8.146 0.093 0.988 1.00 0.43 H new ATOM 0 HA GLN A 25 -9.694 -0.336 3.385 1.00 0.67 H new ATOM 0 HB2 GLN A 25 -7.360 1.548 2.897 1.00 0.79 H new ATOM 0 HB3 GLN A 25 -7.876 0.861 4.425 1.00 0.79 H new ATOM 0 HG2 GLN A 25 -6.708 -0.695 2.090 1.00 0.91 H new ATOM 0 HG3 GLN A 25 -5.847 -0.240 3.547 1.00 0.91 H new ATOM 0 HE21 GLN A 25 -6.323 -1.269 5.540 1.00 2.12 H new ATOM 0 HE22 GLN A 25 -7.228 -2.785 5.595 1.00 2.12 H new ATOM 371 N LEU A 26 -10.070 2.327 1.617 1.00 0.59 N ATOM 372 CA LEU A 26 -10.901 3.512 1.427 1.00 0.83 C ATOM 373 C LEU A 26 -12.349 3.105 1.142 1.00 0.81 C ATOM 374 O LEU A 26 -13.283 3.885 1.342 1.00 1.07 O ATOM 375 CB LEU A 26 -10.366 4.339 0.252 1.00 1.04 C ATOM 376 CG LEU A 26 -8.849 4.518 0.213 1.00 0.91 C ATOM 377 CD1 LEU A 26 -8.437 5.292 -1.029 1.00 1.57 C ATOM 378 CD2 LEU A 26 -8.361 5.217 1.471 1.00 1.17 C ATOM 0 H LEU A 26 -9.566 2.033 0.780 1.00 0.59 H new ATOM 0 HA LEU A 26 -10.870 4.109 2.339 1.00 0.83 H new ATOM 0 HB2 LEU A 26 -10.683 3.866 -0.677 1.00 1.04 H new ATOM 0 HB3 LEU A 26 -10.830 5.325 0.282 1.00 1.04 H new ATOM 0 HG LEU A 26 -8.385 3.532 0.171 1.00 0.91 H new ATOM 0 HD11 LEU A 26 -7.354 5.411 -1.041 1.00 1.57 H new ATOM 0 HD12 LEU A 26 -8.752 4.747 -1.919 1.00 1.57 H new ATOM 0 HD13 LEU A 26 -8.909 6.274 -1.019 1.00 1.57 H new ATOM 0 HD21 LEU A 26 -7.278 5.335 1.425 1.00 1.17 H new ATOM 0 HD22 LEU A 26 -8.830 6.198 1.548 1.00 1.17 H new ATOM 0 HD23 LEU A 26 -8.624 4.620 2.344 1.00 1.17 H new ATOM 390 N ILE A 27 -12.512 1.881 0.665 1.00 0.57 N ATOM 391 CA ILE A 27 -13.818 1.353 0.298 1.00 0.65 C ATOM 392 C ILE A 27 -14.488 0.671 1.490 1.00 0.74 C ATOM 393 O ILE A 27 -15.649 0.940 1.795 1.00 1.01 O ATOM 394 CB ILE A 27 -13.694 0.346 -0.873 1.00 0.69 C ATOM 395 CG1 ILE A 27 -13.313 1.076 -2.168 1.00 0.97 C ATOM 396 CG2 ILE A 27 -14.979 -0.448 -1.060 1.00 1.53 C ATOM 397 CD1 ILE A 27 -14.344 2.078 -2.633 1.00 1.59 C ATOM 0 H ILE A 27 -11.744 1.226 0.521 1.00 0.57 H new ATOM 0 HA ILE A 27 -14.435 2.194 -0.019 1.00 0.65 H new ATOM 0 HB ILE A 27 -12.902 -0.361 -0.626 1.00 0.69 H new ATOM 0 HG12 ILE A 27 -12.363 1.590 -2.018 1.00 0.97 H new ATOM 0 HG13 ILE A 27 -13.156 0.339 -2.956 1.00 0.97 H new ATOM 0 HG21 ILE A 27 -14.859 -1.145 -1.889 1.00 1.53 H new ATOM 0 HG22 ILE A 27 -15.200 -1.003 -0.148 1.00 1.53 H new ATOM 0 HG23 ILE A 27 -15.800 0.235 -1.277 1.00 1.53 H new ATOM 0 HD11 ILE A 27 -14.002 2.552 -3.553 1.00 1.59 H new ATOM 0 HD12 ILE A 27 -15.290 1.568 -2.817 1.00 1.59 H new ATOM 0 HD13 ILE A 27 -14.485 2.838 -1.865 1.00 1.59 H new ATOM 409 N THR A 28 -13.749 -0.208 2.152 1.00 0.76 N ATOM 410 CA THR A 28 -14.289 -0.986 3.255 1.00 1.06 C ATOM 411 C THR A 28 -14.680 -0.098 4.427 1.00 1.57 C ATOM 412 O THR A 28 -13.786 0.544 5.010 1.00 2.06 O ATOM 413 CB THR A 28 -13.286 -2.044 3.732 1.00 1.31 C ATOM 414 OG1 THR A 28 -12.021 -1.430 4.003 1.00 2.14 O ATOM 415 CG2 THR A 28 -13.114 -3.133 2.688 1.00 1.54 C ATOM 416 OXT THR A 28 -15.875 -0.085 4.788 1.00 2.21 O ATOM 0 H THR A 28 -12.769 -0.400 1.942 1.00 0.76 H new ATOM 0 HA THR A 28 -15.183 -1.485 2.880 1.00 1.06 H new ATOM 0 HB THR A 28 -13.673 -2.497 4.645 1.00 1.31 H new ATOM 0 HG1 THR A 28 -11.533 -1.301 3.163 1.00 2.14 H new ATOM 0 HG21 THR A 28 -12.398 -3.872 3.048 1.00 1.54 H new ATOM 0 HG22 THR A 28 -14.074 -3.616 2.505 1.00 1.54 H new ATOM 0 HG23 THR A 28 -12.746 -2.693 1.761 1.00 1.54 H new