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 20 LYS NZ :NH3+ -167:sc= 1.25 (180deg=-0.118) USER MOD Set 1.2: A 24 TYR OH : rot 30:sc= 1.05 USER MOD Set 2.1: A 12 MET CE :methyl 141:sc= -0.0115 (180deg=-0.0976) USER MOD Set 2.2: A 22 THR OG1 : rot -24:sc= 0.586 USER MOD Set 2.3: A 25 GLN : amide:sc= -0.782 K(o=-0.21,f=-1) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 137:sc= 1.26 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 4.201 4.615 -5.034 1.00 0.59 N ATOM 88 CA VAL A 8 3.581 5.850 -5.504 1.00 0.57 C ATOM 89 C VAL A 8 2.262 6.126 -4.795 1.00 0.57 C ATOM 90 O VAL A 8 1.758 5.281 -4.054 1.00 0.65 O ATOM 91 CB VAL A 8 3.349 5.821 -7.028 1.00 0.88 C ATOM 92 CG1 VAL A 8 4.676 5.807 -7.766 1.00 1.16 C ATOM 93 CG2 VAL A 8 2.502 4.624 -7.429 1.00 0.96 C ATOM 0 HA VAL A 8 4.278 6.654 -5.268 1.00 0.57 H new ATOM 0 HB VAL A 8 2.806 6.725 -7.305 1.00 0.88 H new ATOM 0 HG11 VAL A 8 4.495 5.787 -8.841 1.00 1.16 H new ATOM 0 HG12 VAL A 8 5.244 6.702 -7.511 1.00 1.16 H new ATOM 0 HG13 VAL A 8 5.244 4.923 -7.477 1.00 1.16 H new ATOM 0 HG21 VAL A 8 2.354 4.628 -8.509 1.00 0.96 H new ATOM 0 HG22 VAL A 8 3.009 3.705 -7.136 1.00 0.96 H new ATOM 0 HG23 VAL A 8 1.534 4.679 -6.930 1.00 0.96 H new ATOM 103 N ALA A 9 1.725 7.320 -5.026 1.00 0.73 N ATOM 104 CA ALA A 9 0.472 7.759 -4.416 1.00 0.90 C ATOM 105 C ALA A 9 -0.630 6.713 -4.558 1.00 0.93 C ATOM 106 O ALA A 9 -0.894 6.212 -5.653 1.00 1.91 O ATOM 107 CB ALA A 9 0.029 9.074 -5.037 1.00 1.18 C ATOM 0 H ALA A 9 2.147 8.014 -5.643 1.00 0.73 H new ATOM 0 HA ALA A 9 0.653 7.899 -3.350 1.00 0.90 H new ATOM 0 HB1 ALA A 9 -0.906 9.396 -4.578 1.00 1.18 H new ATOM 0 HB2 ALA A 9 0.795 9.831 -4.870 1.00 1.18 H new ATOM 0 HB3 ALA A 9 -0.120 8.938 -6.108 1.00 1.18 H new ATOM 113 N GLY A 10 -1.258 6.379 -3.440 1.00 0.53 N ATOM 114 CA GLY A 10 -2.302 5.373 -3.435 1.00 0.42 C ATOM 115 C GLY A 10 -1.764 4.008 -3.059 1.00 0.35 C ATOM 116 O GLY A 10 -2.497 3.151 -2.560 1.00 0.46 O ATOM 0 H GLY A 10 -1.061 6.791 -2.528 1.00 0.53 H new ATOM 0 HA2 GLY A 10 -3.083 5.663 -2.732 1.00 0.42 H new ATOM 0 HA3 GLY A 10 -2.764 5.323 -4.421 1.00 0.42 H new ATOM 120 N TYR A 11 -0.473 3.813 -3.279 1.00 0.31 N ATOM 121 CA TYR A 11 0.171 2.548 -2.989 1.00 0.30 C ATOM 122 C TYR A 11 1.040 2.646 -1.746 1.00 0.38 C ATOM 123 O TYR A 11 1.634 3.683 -1.463 1.00 0.60 O ATOM 124 CB TYR A 11 1.017 2.093 -4.170 1.00 0.31 C ATOM 125 CG TYR A 11 0.206 1.460 -5.271 1.00 0.26 C ATOM 126 CD1 TYR A 11 -0.343 0.194 -5.125 1.00 0.31 C ATOM 127 CD2 TYR A 11 0.003 2.133 -6.462 1.00 0.46 C ATOM 128 CE1 TYR A 11 -1.079 -0.378 -6.147 1.00 0.35 C ATOM 129 CE2 TYR A 11 -0.725 1.573 -7.482 1.00 0.51 C ATOM 130 CZ TYR A 11 -1.306 0.275 -7.271 1.00 0.38 C ATOM 131 OH TYR A 11 -1.997 -0.252 -8.340 1.00 0.50 O ATOM 0 H TYR A 11 0.151 4.524 -3.661 1.00 0.31 H new ATOM 0 HA TYR A 11 -0.614 1.814 -2.807 1.00 0.30 H new ATOM 0 HB2 TYR A 11 1.558 2.949 -4.572 1.00 0.31 H new ATOM 0 HB3 TYR A 11 1.763 1.379 -3.821 1.00 0.31 H new ATOM 0 HD1 TYR A 11 -0.194 -0.350 -4.204 1.00 0.31 H new ATOM 0 HD2 TYR A 11 0.426 3.118 -6.592 1.00 0.46 H new ATOM 0 HE1 TYR A 11 -1.474 -1.375 -6.023 1.00 0.35 H new ATOM 0 HE2 TYR A 11 -0.858 2.094 -8.419 1.00 0.51 H new ATOM 0 HH TYR A 11 -2.042 0.412 -9.060 1.00 0.50 H new ATOM 141 N MET A 12 1.102 1.555 -1.013 1.00 0.41 N ATOM 142 CA MET A 12 1.929 1.470 0.179 1.00 0.48 C ATOM 143 C MET A 12 2.775 0.205 0.117 1.00 0.45 C ATOM 144 O MET A 12 2.316 -0.825 -0.381 1.00 0.59 O ATOM 145 CB MET A 12 1.036 1.467 1.422 1.00 0.57 C ATOM 146 CG MET A 12 -0.071 0.423 1.362 1.00 0.63 C ATOM 147 SD MET A 12 -1.135 0.445 2.816 1.00 1.00 S ATOM 148 CE MET A 12 -2.198 -0.945 2.450 1.00 1.75 C ATOM 0 H MET A 12 0.583 0.702 -1.223 1.00 0.41 H new ATOM 0 HA MET A 12 2.594 2.332 0.233 1.00 0.48 H new ATOM 0 HB2 MET A 12 1.651 1.285 2.303 1.00 0.57 H new ATOM 0 HB3 MET A 12 0.590 2.454 1.543 1.00 0.57 H new ATOM 0 HG2 MET A 12 -0.677 0.594 0.472 1.00 0.63 H new ATOM 0 HG3 MET A 12 0.375 -0.566 1.259 1.00 0.63 H new ATOM 0 HE1 MET A 12 -2.398 -1.501 3.366 1.00 1.75 H new ATOM 0 HE2 MET A 12 -3.138 -0.584 2.032 1.00 1.75 H new ATOM 0 HE3 MET A 12 -1.707 -1.598 1.728 1.00 1.75 H new ATOM 158 N ARG A 13 4.010 0.283 0.602 1.00 0.52 N ATOM 159 CA ARG A 13 4.923 -0.850 0.512 1.00 0.53 C ATOM 160 C ARG A 13 4.745 -1.765 1.707 1.00 0.52 C ATOM 161 O ARG A 13 5.123 -1.422 2.828 1.00 0.83 O ATOM 162 CB ARG A 13 6.377 -0.395 0.436 1.00 0.72 C ATOM 163 CG ARG A 13 7.294 -1.448 -0.169 1.00 1.27 C ATOM 164 CD ARG A 13 8.565 -1.624 0.641 1.00 1.36 C ATOM 165 NE ARG A 13 8.324 -2.359 1.885 1.00 1.42 N ATOM 166 CZ ARG A 13 9.207 -3.205 2.423 1.00 2.00 C ATOM 167 NH1 ARG A 13 10.355 -3.454 1.803 1.00 2.38 N ATOM 168 NH2 ARG A 13 8.944 -3.820 3.569 1.00 2.51 N ATOM 0 H ARG A 13 4.398 1.109 1.057 1.00 0.52 H new ATOM 0 HA ARG A 13 4.683 -1.390 -0.404 1.00 0.53 H new ATOM 0 HB2 ARG A 13 6.437 0.517 -0.158 1.00 0.72 H new ATOM 0 HB3 ARG A 13 6.728 -0.146 1.438 1.00 0.72 H new ATOM 0 HG2 ARG A 13 6.766 -2.400 -0.227 1.00 1.27 H new ATOM 0 HG3 ARG A 13 7.550 -1.163 -1.189 1.00 1.27 H new ATOM 0 HD2 ARG A 13 9.305 -2.155 0.043 1.00 1.36 H new ATOM 0 HD3 ARG A 13 8.986 -0.646 0.873 1.00 1.36 H new ATOM 0 HE ARG A 13 7.436 -2.217 2.366 1.00 1.42 H new ATOM 0 HH11 ARG A 13 10.564 -2.999 0.914 1.00 2.38 H new ATOM 0 HH12 ARG A 13 11.028 -4.100 2.216 1.00 2.38 H new ATOM 0 HH21 ARG A 13 8.060 -3.649 4.048 1.00 2.51 H new ATOM 0 HH22 ARG A 13 9.626 -4.464 3.970 1.00 2.51 H new ATOM 182 N THR A 14 4.185 -2.928 1.455 1.00 0.37 N ATOM 183 CA THR A 14 3.857 -3.865 2.512 1.00 0.48 C ATOM 184 C THR A 14 5.050 -4.774 2.813 1.00 0.43 C ATOM 185 O THR A 14 6.044 -4.749 2.088 1.00 0.39 O ATOM 186 CB THR A 14 2.628 -4.699 2.105 1.00 0.64 C ATOM 187 OG1 THR A 14 2.947 -5.562 0.998 1.00 0.67 O ATOM 188 CG2 THR A 14 1.474 -3.776 1.722 1.00 0.80 C ATOM 0 H THR A 14 3.945 -3.251 0.518 1.00 0.37 H new ATOM 0 HA THR A 14 3.620 -3.308 3.418 1.00 0.48 H new ATOM 0 HB THR A 14 2.331 -5.314 2.955 1.00 0.64 H new ATOM 0 HG1 THR A 14 2.567 -6.451 1.156 1.00 0.67 H new ATOM 0 HG21 THR A 14 0.609 -4.374 1.436 1.00 0.80 H new ATOM 0 HG22 THR A 14 1.214 -3.146 2.573 1.00 0.80 H new ATOM 0 HG23 THR A 14 1.774 -3.147 0.884 1.00 0.80 H new ATOM 196 N PRO A 15 4.971 -5.591 3.885 1.00 0.58 N ATOM 197 CA PRO A 15 6.056 -6.514 4.276 1.00 0.62 C ATOM 198 C PRO A 15 6.379 -7.550 3.195 1.00 0.64 C ATOM 199 O PRO A 15 7.386 -8.249 3.275 1.00 0.83 O ATOM 200 CB PRO A 15 5.510 -7.211 5.528 1.00 0.81 C ATOM 201 CG PRO A 15 4.419 -6.327 6.030 1.00 1.15 C ATOM 202 CD PRO A 15 3.827 -5.676 4.815 1.00 0.81 C ATOM 0 HA PRO A 15 6.990 -5.977 4.439 1.00 0.62 H new ATOM 0 HB2 PRO A 15 5.132 -8.205 5.291 1.00 0.81 H new ATOM 0 HB3 PRO A 15 6.290 -7.337 6.279 1.00 0.81 H new ATOM 0 HG2 PRO A 15 3.667 -6.902 6.570 1.00 1.15 H new ATOM 0 HG3 PRO A 15 4.808 -5.581 6.723 1.00 1.15 H new ATOM 0 HD2 PRO A 15 3.012 -6.268 4.398 1.00 0.81 H new ATOM 0 HD3 PRO A 15 3.420 -4.691 5.044 1.00 0.81 H new ATOM 210 N ASP A 16 5.522 -7.633 2.181 1.00 0.61 N ATOM 211 CA ASP A 16 5.725 -8.564 1.075 1.00 0.75 C ATOM 212 C ASP A 16 6.754 -8.003 0.105 1.00 0.71 C ATOM 213 O ASP A 16 7.290 -8.722 -0.739 1.00 0.95 O ATOM 214 CB ASP A 16 4.414 -8.786 0.313 1.00 0.90 C ATOM 215 CG ASP A 16 3.244 -9.085 1.221 1.00 1.42 C ATOM 216 OD1 ASP A 16 2.659 -8.122 1.762 1.00 2.10 O ATOM 217 OD2 ASP A 16 2.907 -10.276 1.401 1.00 1.81 O ATOM 0 H ASP A 16 4.678 -7.065 2.102 1.00 0.61 H new ATOM 0 HA ASP A 16 6.074 -9.510 1.489 1.00 0.75 H new ATOM 0 HB2 ASP A 16 4.190 -7.898 -0.278 1.00 0.90 H new ATOM 0 HB3 ASP A 16 4.543 -9.611 -0.387 1.00 0.90 H new ATOM 222 N GLY A 17 7.025 -6.709 0.232 1.00 0.52 N ATOM 223 CA GLY A 17 7.918 -6.040 -0.692 1.00 0.62 C ATOM 224 C GLY A 17 7.181 -5.586 -1.929 1.00 0.56 C ATOM 225 O GLY A 17 7.783 -5.334 -2.975 1.00 0.86 O ATOM 0 H GLY A 17 6.640 -6.110 0.962 1.00 0.52 H new ATOM 0 HA2 GLY A 17 8.376 -5.181 -0.202 1.00 0.62 H new ATOM 0 HA3 GLY A 17 8.726 -6.715 -0.974 1.00 0.62 H new ATOM 229 N ARG A 18 5.867 -5.487 -1.812 1.00 0.45 N ATOM 230 CA ARG A 18 5.033 -5.080 -2.931 1.00 0.49 C ATOM 231 C ARG A 18 4.223 -3.848 -2.564 1.00 0.38 C ATOM 232 O ARG A 18 4.120 -3.484 -1.390 1.00 0.50 O ATOM 233 CB ARG A 18 4.090 -6.214 -3.355 1.00 0.72 C ATOM 234 CG ARG A 18 3.025 -6.545 -2.325 1.00 1.54 C ATOM 235 CD ARG A 18 2.055 -7.590 -2.850 1.00 2.10 C ATOM 236 NE ARG A 18 2.689 -8.896 -3.033 1.00 2.61 N ATOM 237 CZ ARG A 18 2.376 -9.745 -4.010 1.00 3.23 C ATOM 238 NH1 ARG A 18 1.540 -9.378 -4.971 1.00 3.54 N ATOM 239 NH2 ARG A 18 2.926 -10.954 -4.047 1.00 3.91 N ATOM 0 H ARG A 18 5.354 -5.683 -0.952 1.00 0.45 H new ATOM 0 HA ARG A 18 5.688 -4.843 -3.769 1.00 0.49 H new ATOM 0 HB2 ARG A 18 3.604 -5.938 -4.291 1.00 0.72 H new ATOM 0 HB3 ARG A 18 4.680 -7.109 -3.554 1.00 0.72 H new ATOM 0 HG2 ARG A 18 3.498 -6.910 -1.414 1.00 1.54 H new ATOM 0 HG3 ARG A 18 2.479 -5.640 -2.059 1.00 1.54 H new ATOM 0 HD2 ARG A 18 1.220 -7.688 -2.156 1.00 2.10 H new ATOM 0 HD3 ARG A 18 1.641 -7.253 -3.801 1.00 2.10 H new ATOM 0 HE ARG A 18 3.415 -9.173 -2.372 1.00 2.61 H new ATOM 0 HH11 ARG A 18 1.134 -8.442 -4.964 1.00 3.54 H new ATOM 0 HH12 ARG A 18 1.303 -10.031 -5.718 1.00 3.54 H new ATOM 0 HH21 ARG A 18 3.590 -11.234 -3.326 1.00 3.91 H new ATOM 0 HH22 ARG A 18 2.684 -11.602 -4.797 1.00 3.91 H new ATOM 253 N CYS A 19 3.658 -3.210 -3.573 1.00 0.33 N ATOM 254 CA CYS A 19 2.816 -2.046 -3.366 1.00 0.36 C ATOM 255 C CYS A 19 1.345 -2.447 -3.351 1.00 0.39 C ATOM 256 O CYS A 19 0.809 -2.928 -4.351 1.00 0.56 O ATOM 257 CB CYS A 19 3.072 -0.999 -4.456 1.00 0.51 C ATOM 258 SG CYS A 19 4.791 -0.390 -4.528 1.00 0.57 S ATOM 0 H CYS A 19 3.768 -3.481 -4.550 1.00 0.33 H new ATOM 0 HA CYS A 19 3.065 -1.608 -2.399 1.00 0.36 H new ATOM 0 HB2 CYS A 19 2.811 -1.428 -5.423 1.00 0.51 H new ATOM 0 HB3 CYS A 19 2.406 -0.152 -4.293 1.00 0.51 H new ATOM 0 HG CYS A 19 4.901 0.487 -5.482 1.00 0.57 H new ATOM 263 N LYS A 20 0.708 -2.279 -2.204 1.00 0.36 N ATOM 264 CA LYS A 20 -0.716 -2.543 -2.058 1.00 0.44 C ATOM 265 C LYS A 20 -1.447 -1.216 -1.986 1.00 0.37 C ATOM 266 O LYS A 20 -0.999 -0.300 -1.309 1.00 0.34 O ATOM 267 CB LYS A 20 -0.984 -3.377 -0.798 1.00 0.58 C ATOM 268 CG LYS A 20 -2.464 -3.550 -0.466 1.00 1.13 C ATOM 269 CD LYS A 20 -2.665 -4.310 0.839 1.00 1.45 C ATOM 270 CE LYS A 20 -2.417 -5.804 0.679 1.00 2.03 C ATOM 271 NZ LYS A 20 -3.491 -6.464 -0.111 1.00 2.73 N ATOM 0 H LYS A 20 1.161 -1.957 -1.349 1.00 0.36 H new ATOM 0 HA LYS A 20 -1.075 -3.114 -2.914 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -0.534 -4.362 -0.925 1.00 0.58 H new ATOM 0 HB3 LYS A 20 -0.486 -2.906 0.049 1.00 0.58 H new ATOM 0 HG2 LYS A 20 -2.937 -2.571 -0.393 1.00 1.13 H new ATOM 0 HG3 LYS A 20 -2.959 -4.084 -1.278 1.00 1.13 H new ATOM 0 HD2 LYS A 20 -1.991 -3.911 1.597 1.00 1.45 H new ATOM 0 HD3 LYS A 20 -3.681 -4.149 1.199 1.00 1.45 H new ATOM 0 HE2 LYS A 20 -1.457 -5.962 0.188 1.00 2.03 H new ATOM 0 HE3 LYS A 20 -2.353 -6.269 1.663 1.00 2.03 H new ATOM 0 HZ1 LYS A 20 -3.409 -7.496 -0.014 1.00 2.73 H new ATOM 0 HZ2 LYS A 20 -4.420 -6.156 0.241 1.00 2.73 H new ATOM 0 HZ3 LYS A 20 -3.396 -6.202 -1.113 1.00 2.73 H new ATOM 285 N PRO A 21 -2.547 -1.065 -2.720 1.00 0.42 N ATOM 286 CA PRO A 21 -3.283 0.186 -2.744 1.00 0.42 C ATOM 287 C PRO A 21 -4.357 0.271 -1.667 1.00 0.36 C ATOM 288 O PRO A 21 -5.300 -0.521 -1.630 1.00 0.36 O ATOM 289 CB PRO A 21 -3.892 0.164 -4.127 1.00 0.53 C ATOM 290 CG PRO A 21 -4.180 -1.281 -4.391 1.00 0.57 C ATOM 291 CD PRO A 21 -3.153 -2.073 -3.615 1.00 0.53 C ATOM 0 HA PRO A 21 -2.650 1.050 -2.542 1.00 0.42 H new ATOM 0 HB2 PRO A 21 -4.801 0.763 -4.169 1.00 0.53 H new ATOM 0 HB3 PRO A 21 -3.206 0.573 -4.869 1.00 0.53 H new ATOM 0 HG2 PRO A 21 -5.190 -1.539 -4.073 1.00 0.57 H new ATOM 0 HG3 PRO A 21 -4.115 -1.501 -5.457 1.00 0.57 H new ATOM 0 HD2 PRO A 21 -3.613 -2.885 -3.052 1.00 0.53 H new ATOM 0 HD3 PRO A 21 -2.411 -2.523 -4.274 1.00 0.53 H new ATOM 299 N THR A 22 -4.236 1.266 -0.815 1.00 0.42 N ATOM 300 CA THR A 22 -5.083 1.373 0.366 1.00 0.47 C ATOM 301 C THR A 22 -6.528 1.741 -0.001 1.00 0.38 C ATOM 302 O THR A 22 -7.402 1.831 0.869 1.00 0.42 O ATOM 303 CB THR A 22 -4.518 2.408 1.365 1.00 0.70 C ATOM 304 OG1 THR A 22 -5.283 2.402 2.577 1.00 1.58 O ATOM 305 CG2 THR A 22 -4.518 3.805 0.759 1.00 1.11 C ATOM 0 H THR A 22 -3.556 2.020 -0.914 1.00 0.42 H new ATOM 0 HA THR A 22 -5.090 0.391 0.839 1.00 0.47 H new ATOM 0 HB THR A 22 -3.489 2.129 1.592 1.00 0.70 H new ATOM 0 HG1 THR A 22 -6.182 2.057 2.395 1.00 1.58 H new ATOM 0 HG21 THR A 22 -4.116 4.515 1.482 1.00 1.11 H new ATOM 0 HG22 THR A 22 -3.900 3.812 -0.139 1.00 1.11 H new ATOM 0 HG23 THR A 22 -5.538 4.089 0.500 1.00 1.11 H new ATOM 313 N PHE A 23 -6.791 1.896 -1.291 1.00 0.36 N ATOM 314 CA PHE A 23 -8.102 2.337 -1.741 1.00 0.43 C ATOM 315 C PHE A 23 -9.137 1.261 -1.448 1.00 0.34 C ATOM 316 O PHE A 23 -10.270 1.549 -1.068 1.00 0.43 O ATOM 317 CB PHE A 23 -8.095 2.692 -3.243 1.00 0.58 C ATOM 318 CG PHE A 23 -8.320 1.528 -4.175 1.00 0.59 C ATOM 319 CD1 PHE A 23 -7.261 0.722 -4.561 1.00 0.58 C ATOM 320 CD2 PHE A 23 -9.584 1.241 -4.653 1.00 0.73 C ATOM 321 CE1 PHE A 23 -7.459 -0.347 -5.411 1.00 0.70 C ATOM 322 CE2 PHE A 23 -9.791 0.170 -5.504 1.00 0.83 C ATOM 323 CZ PHE A 23 -8.741 -0.611 -5.898 1.00 0.81 C ATOM 0 H PHE A 23 -6.119 1.724 -2.039 1.00 0.36 H new ATOM 0 HA PHE A 23 -8.364 3.243 -1.194 1.00 0.43 H new ATOM 0 HB2 PHE A 23 -8.866 3.440 -3.428 1.00 0.58 H new ATOM 0 HB3 PHE A 23 -7.138 3.154 -3.487 1.00 0.58 H new ATOM 0 HD1 PHE A 23 -6.268 0.933 -4.192 1.00 0.58 H new ATOM 0 HD2 PHE A 23 -10.419 1.859 -4.359 1.00 0.73 H new ATOM 0 HE1 PHE A 23 -6.628 -0.975 -5.698 1.00 0.70 H new ATOM 0 HE2 PHE A 23 -10.787 -0.050 -5.859 1.00 0.83 H new ATOM 0 HZ PHE A 23 -8.902 -1.430 -6.584 1.00 0.81 H new ATOM 333 N TYR A 24 -8.736 0.009 -1.568 1.00 0.32 N ATOM 334 CA TYR A 24 -9.667 -1.069 -1.359 1.00 0.47 C ATOM 335 C TYR A 24 -9.848 -1.314 0.133 1.00 0.45 C ATOM 336 O TYR A 24 -10.821 -1.929 0.561 1.00 0.65 O ATOM 337 CB TYR A 24 -9.237 -2.330 -2.113 1.00 0.90 C ATOM 338 CG TYR A 24 -8.399 -3.301 -1.323 1.00 0.58 C ATOM 339 CD1 TYR A 24 -8.983 -4.260 -0.509 1.00 1.31 C ATOM 340 CD2 TYR A 24 -7.015 -3.238 -1.382 1.00 0.70 C ATOM 341 CE1 TYR A 24 -8.209 -5.132 0.230 1.00 2.25 C ATOM 342 CE2 TYR A 24 -6.232 -4.105 -0.654 1.00 1.56 C ATOM 343 CZ TYR A 24 -6.876 -5.125 0.113 1.00 2.37 C ATOM 344 OH TYR A 24 -6.056 -5.920 0.898 1.00 3.35 O ATOM 0 H TYR A 24 -7.786 -0.278 -1.805 1.00 0.32 H new ATOM 0 HA TYR A 24 -10.637 -0.786 -1.769 1.00 0.47 H new ATOM 0 HB2 TYR A 24 -10.131 -2.847 -2.461 1.00 0.90 H new ATOM 0 HB3 TYR A 24 -8.677 -2.030 -2.999 1.00 0.90 H new ATOM 0 HD1 TYR A 24 -10.060 -4.326 -0.452 1.00 1.31 H new ATOM 0 HD2 TYR A 24 -6.544 -2.496 -2.010 1.00 0.70 H new ATOM 0 HE1 TYR A 24 -8.683 -5.826 0.908 1.00 2.25 H new ATOM 0 HE2 TYR A 24 -5.156 -4.017 -0.662 1.00 1.56 H new ATOM 0 HH TYR A 24 -6.532 -6.741 1.141 1.00 3.35 H new ATOM 354 N GLN A 25 -8.935 -0.778 0.932 1.00 0.43 N ATOM 355 CA GLN A 25 -9.047 -0.884 2.376 1.00 0.67 C ATOM 356 C GLN A 25 -10.054 0.129 2.898 1.00 0.70 C ATOM 357 O GLN A 25 -10.698 -0.086 3.921 1.00 0.96 O ATOM 358 CB GLN A 25 -7.697 -0.668 3.056 1.00 0.79 C ATOM 359 CG GLN A 25 -6.647 -1.702 2.691 1.00 0.91 C ATOM 360 CD GLN A 25 -5.385 -1.548 3.517 1.00 1.32 C ATOM 361 OE1 GLN A 25 -4.690 -2.520 3.798 1.00 1.87 O ATOM 362 NE2 GLN A 25 -5.065 -0.319 3.898 1.00 2.12 N ATOM 0 H GLN A 25 -8.114 -0.269 0.605 1.00 0.43 H new ATOM 0 HA GLN A 25 -9.389 -1.892 2.611 1.00 0.67 H new ATOM 0 HB2 GLN A 25 -7.324 0.322 2.793 1.00 0.79 H new ATOM 0 HB3 GLN A 25 -7.841 -0.677 4.136 1.00 0.79 H new ATOM 0 HG2 GLN A 25 -7.056 -2.701 2.838 1.00 0.91 H new ATOM 0 HG3 GLN A 25 -6.401 -1.611 1.633 1.00 0.91 H new ATOM 0 HE21 GLN A 25 -5.666 0.466 3.646 1.00 2.12 H new ATOM 0 HE22 GLN A 25 -4.218 -0.158 4.443 1.00 2.12 H new ATOM 371 N LEU A 26 -10.194 1.238 2.193 1.00 0.59 N ATOM 372 CA LEU A 26 -11.181 2.230 2.585 1.00 0.83 C ATOM 373 C LEU A 26 -12.572 1.870 2.065 1.00 0.81 C ATOM 374 O LEU A 26 -13.572 2.336 2.607 1.00 1.07 O ATOM 375 CB LEU A 26 -10.772 3.645 2.148 1.00 1.04 C ATOM 376 CG LEU A 26 -10.378 3.823 0.684 1.00 0.91 C ATOM 377 CD1 LEU A 26 -11.589 4.195 -0.164 1.00 1.57 C ATOM 378 CD2 LEU A 26 -9.289 4.875 0.549 1.00 1.17 C ATOM 0 H LEU A 26 -9.650 1.472 1.363 1.00 0.59 H new ATOM 0 HA LEU A 26 -11.224 2.227 3.674 1.00 0.83 H new ATOM 0 HB2 LEU A 26 -11.601 4.320 2.362 1.00 1.04 H new ATOM 0 HB3 LEU A 26 -9.933 3.963 2.767 1.00 1.04 H new ATOM 0 HG LEU A 26 -9.988 2.872 0.320 1.00 0.91 H new ATOM 0 HD11 LEU A 26 -11.282 4.316 -1.203 1.00 1.57 H new ATOM 0 HD12 LEU A 26 -12.337 3.405 -0.096 1.00 1.57 H new ATOM 0 HD13 LEU A 26 -12.015 5.130 0.200 1.00 1.57 H new ATOM 0 HD21 LEU A 26 -9.021 4.988 -0.501 1.00 1.17 H new ATOM 0 HD22 LEU A 26 -9.653 5.827 0.935 1.00 1.17 H new ATOM 0 HD23 LEU A 26 -8.411 4.565 1.116 1.00 1.17 H new ATOM 390 N ILE A 27 -12.648 1.046 1.020 1.00 0.57 N ATOM 391 CA ILE A 27 -13.951 0.622 0.510 1.00 0.65 C ATOM 392 C ILE A 27 -14.507 -0.624 1.212 1.00 0.74 C ATOM 393 O ILE A 27 -15.726 -0.769 1.313 1.00 1.01 O ATOM 394 CB ILE A 27 -13.946 0.394 -1.013 1.00 0.69 C ATOM 395 CG1 ILE A 27 -12.694 -0.352 -1.453 1.00 0.97 C ATOM 396 CG2 ILE A 27 -14.081 1.721 -1.751 1.00 1.53 C ATOM 397 CD1 ILE A 27 -12.565 -0.473 -2.953 1.00 1.59 C ATOM 0 H ILE A 27 -11.844 0.667 0.520 1.00 0.57 H new ATOM 0 HA ILE A 27 -14.614 1.457 0.738 1.00 0.65 H new ATOM 0 HB ILE A 27 -14.805 -0.227 -1.267 1.00 0.69 H new ATOM 0 HG12 ILE A 27 -11.817 0.162 -1.060 1.00 0.97 H new ATOM 0 HG13 ILE A 27 -12.701 -1.350 -1.015 1.00 0.97 H new ATOM 0 HG21 ILE A 27 -14.076 1.542 -2.826 1.00 1.53 H new ATOM 0 HG22 ILE A 27 -15.018 2.201 -1.468 1.00 1.53 H new ATOM 0 HG23 ILE A 27 -13.246 2.370 -1.487 1.00 1.53 H new ATOM 0 HD11 ILE A 27 -11.651 -1.015 -3.197 1.00 1.59 H new ATOM 0 HD12 ILE A 27 -13.424 -1.013 -3.350 1.00 1.59 H new ATOM 0 HD13 ILE A 27 -12.526 0.522 -3.396 1.00 1.59 H new ATOM 409 N THR A 28 -13.651 -1.523 1.690 1.00 0.76 N ATOM 410 CA THR A 28 -14.137 -2.709 2.387 1.00 1.06 C ATOM 411 C THR A 28 -13.628 -2.749 3.835 1.00 1.57 C ATOM 412 O THR A 28 -14.473 -2.648 4.752 1.00 2.06 O ATOM 413 CB THR A 28 -13.794 -4.024 1.628 1.00 1.31 C ATOM 414 OG1 THR A 28 -14.457 -5.139 2.243 1.00 2.14 O ATOM 415 CG2 THR A 28 -12.298 -4.303 1.565 1.00 1.54 C ATOM 416 OXT THR A 28 -12.401 -2.848 4.061 1.00 2.21 O ATOM 0 H THR A 28 -12.636 -1.456 1.610 1.00 0.76 H new ATOM 0 HA THR A 28 -15.224 -2.638 2.414 1.00 1.06 H new ATOM 0 HB THR A 28 -14.145 -3.889 0.605 1.00 1.31 H new ATOM 0 HG1 THR A 28 -14.235 -5.960 1.756 1.00 2.14 H new ATOM 0 HG21 THR A 28 -12.124 -5.233 1.024 1.00 1.54 H new ATOM 0 HG22 THR A 28 -11.796 -3.484 1.050 1.00 1.54 H new ATOM 0 HG23 THR A 28 -11.902 -4.392 2.576 1.00 1.54 H new