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+ -130:sc= -0.0868 (180deg=-0.636) USER MOD Set 1.2: A 24 TYR OH : rot 70:sc= 0.00388 USER MOD Set 1.3: A 25 GLN : amide:sc= -3.73! K(o=-3.8!,f=-0.23) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 161:sc= -0.143 (180deg=-0.617) USER MOD Single : A 14 THR OG1 : rot 127:sc= 0.468 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -38:sc= 0.402 USER MOD Single : A 28 THR OG1 : rot -13:sc= 0.853 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 3.690 4.018 -4.884 1.00 0.59 N ATOM 88 CA VAL A 8 3.377 5.445 -4.821 1.00 0.57 C ATOM 89 C VAL A 8 2.376 5.775 -3.707 1.00 0.57 C ATOM 90 O VAL A 8 2.016 4.911 -2.904 1.00 0.65 O ATOM 91 CB VAL A 8 2.833 5.964 -6.172 1.00 0.88 C ATOM 92 CG1 VAL A 8 3.912 5.887 -7.247 1.00 1.16 C ATOM 93 CG2 VAL A 8 1.590 5.187 -6.595 1.00 0.96 C ATOM 0 HA VAL A 8 4.316 5.950 -4.595 1.00 0.57 H new ATOM 0 HB VAL A 8 2.548 7.008 -6.046 1.00 0.88 H new ATOM 0 HG11 VAL A 8 3.512 6.256 -8.191 1.00 1.16 H new ATOM 0 HG12 VAL A 8 4.765 6.498 -6.951 1.00 1.16 H new ATOM 0 HG13 VAL A 8 4.232 4.852 -7.368 1.00 1.16 H new ATOM 0 HG21 VAL A 8 1.227 5.572 -7.548 1.00 0.96 H new ATOM 0 HG22 VAL A 8 1.839 4.131 -6.701 1.00 0.96 H new ATOM 0 HG23 VAL A 8 0.814 5.302 -5.838 1.00 0.96 H new ATOM 103 N ALA A 9 1.921 7.032 -3.680 1.00 0.73 N ATOM 104 CA ALA A 9 1.055 7.535 -2.615 1.00 0.90 C ATOM 105 C ALA A 9 -0.223 6.705 -2.472 1.00 0.93 C ATOM 106 O ALA A 9 -0.638 6.384 -1.360 1.00 1.91 O ATOM 107 CB ALA A 9 0.708 8.994 -2.869 1.00 1.18 C ATOM 0 H ALA A 9 2.143 7.725 -4.394 1.00 0.73 H new ATOM 0 HA ALA A 9 1.605 7.450 -1.678 1.00 0.90 H new ATOM 0 HB1 ALA A 9 0.063 9.359 -2.070 1.00 1.18 H new ATOM 0 HB2 ALA A 9 1.623 9.586 -2.896 1.00 1.18 H new ATOM 0 HB3 ALA A 9 0.190 9.084 -3.824 1.00 1.18 H new ATOM 113 N GLY A 10 -0.827 6.347 -3.600 1.00 0.53 N ATOM 114 CA GLY A 10 -2.052 5.564 -3.577 1.00 0.42 C ATOM 115 C GLY A 10 -1.812 4.100 -3.245 1.00 0.35 C ATOM 116 O GLY A 10 -2.738 3.284 -3.285 1.00 0.46 O ATOM 0 H GLY A 10 -0.490 6.585 -4.533 1.00 0.53 H new ATOM 0 HA2 GLY A 10 -2.736 5.990 -2.843 1.00 0.42 H new ATOM 0 HA3 GLY A 10 -2.541 5.636 -4.548 1.00 0.42 H new ATOM 120 N TYR A 11 -0.575 3.758 -2.916 1.00 0.31 N ATOM 121 CA TYR A 11 -0.235 2.386 -2.601 1.00 0.30 C ATOM 122 C TYR A 11 0.425 2.264 -1.234 1.00 0.38 C ATOM 123 O TYR A 11 1.047 3.197 -0.730 1.00 0.60 O ATOM 124 CB TYR A 11 0.668 1.781 -3.679 1.00 0.31 C ATOM 125 CG TYR A 11 -0.092 1.356 -4.905 1.00 0.26 C ATOM 126 CD1 TYR A 11 -0.697 0.115 -4.982 1.00 0.31 C ATOM 127 CD2 TYR A 11 -0.192 2.207 -5.990 1.00 0.46 C ATOM 128 CE1 TYR A 11 -1.386 -0.268 -6.114 1.00 0.35 C ATOM 129 CE2 TYR A 11 -0.877 1.838 -7.129 1.00 0.51 C ATOM 130 CZ TYR A 11 -1.512 0.548 -7.151 1.00 0.38 C ATOM 131 OH TYR A 11 -2.171 0.211 -8.316 1.00 0.50 O ATOM 0 H TYR A 11 0.205 4.413 -2.861 1.00 0.31 H new ATOM 0 HA TYR A 11 -1.170 1.826 -2.572 1.00 0.30 H new ATOM 0 HB2 TYR A 11 1.427 2.511 -3.962 1.00 0.31 H new ATOM 0 HB3 TYR A 11 1.193 0.920 -3.266 1.00 0.31 H new ATOM 0 HD1 TYR A 11 -0.629 -0.564 -4.145 1.00 0.31 H new ATOM 0 HD2 TYR A 11 0.275 3.180 -5.945 1.00 0.46 H new ATOM 0 HE1 TYR A 11 -1.831 -1.251 -6.156 1.00 0.35 H new ATOM 0 HE2 TYR A 11 -0.935 2.500 -7.981 1.00 0.51 H new ATOM 0 HH TYR A 11 -2.139 0.966 -8.940 1.00 0.50 H new ATOM 141 N MET A 12 0.257 1.096 -0.641 1.00 0.41 N ATOM 142 CA MET A 12 0.810 0.785 0.660 1.00 0.48 C ATOM 143 C MET A 12 1.984 -0.157 0.472 1.00 0.45 C ATOM 144 O MET A 12 2.150 -0.724 -0.610 1.00 0.59 O ATOM 145 CB MET A 12 -0.259 0.119 1.534 1.00 0.57 C ATOM 146 CG MET A 12 -1.648 0.702 1.332 1.00 0.63 C ATOM 147 SD MET A 12 -2.889 -0.064 2.395 1.00 1.00 S ATOM 148 CE MET A 12 -2.287 0.413 4.017 1.00 1.75 C ATOM 0 H MET A 12 -0.273 0.330 -1.056 1.00 0.41 H new ATOM 0 HA MET A 12 1.142 1.699 1.152 1.00 0.48 H new ATOM 0 HB2 MET A 12 -0.285 -0.948 1.315 1.00 0.57 H new ATOM 0 HB3 MET A 12 0.022 0.222 2.582 1.00 0.57 H new ATOM 0 HG2 MET A 12 -1.619 1.774 1.529 1.00 0.63 H new ATOM 0 HG3 MET A 12 -1.942 0.577 0.290 1.00 0.63 H new ATOM 0 HE1 MET A 12 -3.092 0.319 4.746 1.00 1.75 H new ATOM 0 HE2 MET A 12 -1.460 -0.237 4.304 1.00 1.75 H new ATOM 0 HE3 MET A 12 -1.943 1.447 3.988 1.00 1.75 H new ATOM 158 N ARG A 13 2.781 -0.331 1.506 1.00 0.52 N ATOM 159 CA ARG A 13 3.964 -1.170 1.417 1.00 0.53 C ATOM 160 C ARG A 13 3.815 -2.445 2.222 1.00 0.52 C ATOM 161 O ARG A 13 3.181 -2.462 3.277 1.00 0.83 O ATOM 162 CB ARG A 13 5.189 -0.402 1.902 1.00 0.72 C ATOM 163 CG ARG A 13 5.945 0.294 0.788 1.00 1.27 C ATOM 164 CD ARG A 13 6.659 -0.715 -0.102 1.00 1.36 C ATOM 165 NE ARG A 13 7.631 -1.518 0.652 1.00 1.42 N ATOM 166 CZ ARG A 13 8.918 -1.650 0.307 1.00 2.00 C ATOM 167 NH1 ARG A 13 9.380 -1.060 -0.787 1.00 2.38 N ATOM 168 NH2 ARG A 13 9.744 -2.373 1.052 1.00 2.51 N ATOM 0 H ARG A 13 2.633 0.097 2.420 1.00 0.52 H new ATOM 0 HA ARG A 13 4.090 -1.445 0.370 1.00 0.53 H new ATOM 0 HB2 ARG A 13 4.876 0.340 2.637 1.00 0.72 H new ATOM 0 HB3 ARG A 13 5.862 -1.091 2.412 1.00 0.72 H new ATOM 0 HG2 ARG A 13 5.253 0.886 0.189 1.00 1.27 H new ATOM 0 HG3 ARG A 13 6.671 0.986 1.214 1.00 1.27 H new ATOM 0 HD2 ARG A 13 5.925 -1.374 -0.565 1.00 1.36 H new ATOM 0 HD3 ARG A 13 7.170 -0.190 -0.909 1.00 1.36 H new ATOM 0 HE ARG A 13 7.306 -2.004 1.488 1.00 1.42 H new ATOM 0 HH11 ARG A 13 8.754 -0.503 -1.369 1.00 2.38 H new ATOM 0 HH12 ARG A 13 10.361 -1.163 -1.046 1.00 2.38 H new ATOM 0 HH21 ARG A 13 9.400 -2.833 1.895 1.00 2.51 H new ATOM 0 HH22 ARG A 13 10.723 -2.468 0.782 1.00 2.51 H new ATOM 182 N THR A 14 4.385 -3.520 1.702 1.00 0.37 N ATOM 183 CA THR A 14 4.476 -4.764 2.435 1.00 0.48 C ATOM 184 C THR A 14 5.946 -5.051 2.739 1.00 0.43 C ATOM 185 O THR A 14 6.827 -4.426 2.138 1.00 0.39 O ATOM 186 CB THR A 14 3.875 -5.939 1.629 1.00 0.64 C ATOM 187 OG1 THR A 14 4.809 -6.402 0.642 1.00 0.67 O ATOM 188 CG2 THR A 14 2.579 -5.520 0.944 1.00 0.80 C ATOM 0 H THR A 14 4.793 -3.552 0.768 1.00 0.37 H new ATOM 0 HA THR A 14 3.907 -4.666 3.359 1.00 0.48 H new ATOM 0 HB THR A 14 3.660 -6.747 2.328 1.00 0.64 H new ATOM 0 HG1 THR A 14 4.941 -7.368 0.744 1.00 0.67 H new ATOM 0 HG21 THR A 14 2.175 -6.363 0.383 1.00 0.80 H new ATOM 0 HG22 THR A 14 1.856 -5.204 1.696 1.00 0.80 H new ATOM 0 HG23 THR A 14 2.779 -4.693 0.263 1.00 0.80 H new ATOM 196 N PRO A 15 6.237 -5.986 3.664 1.00 0.58 N ATOM 197 CA PRO A 15 7.620 -6.368 3.999 1.00 0.62 C ATOM 198 C PRO A 15 8.367 -6.966 2.803 1.00 0.64 C ATOM 199 O PRO A 15 9.597 -7.010 2.781 1.00 0.83 O ATOM 200 CB PRO A 15 7.447 -7.423 5.098 1.00 0.81 C ATOM 201 CG PRO A 15 6.069 -7.213 5.630 1.00 1.15 C ATOM 202 CD PRO A 15 5.254 -6.734 4.466 1.00 0.81 C ATOM 0 HA PRO A 15 8.213 -5.506 4.306 1.00 0.62 H new ATOM 0 HB2 PRO A 15 7.565 -8.430 4.699 1.00 0.81 H new ATOM 0 HB3 PRO A 15 8.194 -7.301 5.882 1.00 0.81 H new ATOM 0 HG2 PRO A 15 5.662 -8.138 6.039 1.00 1.15 H new ATOM 0 HG3 PRO A 15 6.068 -6.480 6.437 1.00 1.15 H new ATOM 0 HD2 PRO A 15 4.823 -7.564 3.906 1.00 0.81 H new ATOM 0 HD3 PRO A 15 4.427 -6.100 4.785 1.00 0.81 H new ATOM 210 N ASP A 16 7.610 -7.427 1.816 1.00 0.61 N ATOM 211 CA ASP A 16 8.182 -8.028 0.613 1.00 0.75 C ATOM 212 C ASP A 16 8.592 -6.946 -0.374 1.00 0.71 C ATOM 213 O ASP A 16 9.385 -7.181 -1.287 1.00 0.95 O ATOM 214 CB ASP A 16 7.160 -8.938 -0.074 1.00 0.90 C ATOM 215 CG ASP A 16 6.281 -9.691 0.904 1.00 1.42 C ATOM 216 OD1 ASP A 16 6.669 -10.811 1.305 1.00 1.81 O ATOM 217 OD2 ASP A 16 5.211 -9.170 1.279 1.00 2.10 O ATOM 0 H ASP A 16 6.590 -7.397 1.823 1.00 0.61 H new ATOM 0 HA ASP A 16 9.052 -8.611 0.916 1.00 0.75 H new ATOM 0 HB2 ASP A 16 6.531 -8.337 -0.730 1.00 0.90 H new ATOM 0 HB3 ASP A 16 7.687 -9.654 -0.705 1.00 0.90 H new ATOM 222 N GLY A 17 8.039 -5.756 -0.185 1.00 0.52 N ATOM 223 CA GLY A 17 8.237 -4.680 -1.133 1.00 0.62 C ATOM 224 C GLY A 17 7.068 -4.557 -2.085 1.00 0.56 C ATOM 225 O GLY A 17 7.135 -3.835 -3.075 1.00 0.86 O ATOM 0 H GLY A 17 7.453 -5.516 0.614 1.00 0.52 H new ATOM 0 HA2 GLY A 17 8.371 -3.741 -0.596 1.00 0.62 H new ATOM 0 HA3 GLY A 17 9.152 -4.856 -1.699 1.00 0.62 H new ATOM 229 N ARG A 18 5.992 -5.268 -1.779 1.00 0.45 N ATOM 230 CA ARG A 18 4.812 -5.264 -2.627 1.00 0.49 C ATOM 231 C ARG A 18 3.949 -4.039 -2.361 1.00 0.38 C ATOM 232 O ARG A 18 4.017 -3.432 -1.289 1.00 0.50 O ATOM 233 CB ARG A 18 3.979 -6.528 -2.410 1.00 0.72 C ATOM 234 CG ARG A 18 4.653 -7.806 -2.884 1.00 1.54 C ATOM 235 CD ARG A 18 4.917 -7.773 -4.382 1.00 2.10 C ATOM 236 NE ARG A 18 5.301 -9.085 -4.892 1.00 2.61 N ATOM 237 CZ ARG A 18 5.620 -9.336 -6.162 1.00 3.23 C ATOM 238 NH1 ARG A 18 5.657 -8.347 -7.045 1.00 3.54 N ATOM 239 NH2 ARG A 18 5.910 -10.572 -6.543 1.00 3.91 N ATOM 0 H ARG A 18 5.913 -5.855 -0.949 1.00 0.45 H new ATOM 0 HA ARG A 18 5.156 -5.236 -3.661 1.00 0.49 H new ATOM 0 HB2 ARG A 18 3.752 -6.622 -1.348 1.00 0.72 H new ATOM 0 HB3 ARG A 18 3.028 -6.417 -2.931 1.00 0.72 H new ATOM 0 HG2 ARG A 18 5.594 -7.942 -2.350 1.00 1.54 H new ATOM 0 HG3 ARG A 18 4.023 -8.662 -2.643 1.00 1.54 H new ATOM 0 HD2 ARG A 18 4.023 -7.428 -4.901 1.00 2.10 H new ATOM 0 HD3 ARG A 18 5.707 -7.054 -4.596 1.00 2.10 H new ATOM 0 HE ARG A 18 5.327 -9.863 -4.232 1.00 2.61 H new ATOM 0 HH11 ARG A 18 5.441 -7.394 -6.753 1.00 3.54 H new ATOM 0 HH12 ARG A 18 5.901 -8.540 -8.016 1.00 3.54 H new ATOM 0 HH21 ARG A 18 5.889 -11.333 -5.864 1.00 3.91 H new ATOM 0 HH22 ARG A 18 6.154 -10.762 -7.515 1.00 3.91 H new ATOM 253 N CYS A 19 3.153 -3.681 -3.350 1.00 0.33 N ATOM 254 CA CYS A 19 2.248 -2.556 -3.239 1.00 0.36 C ATOM 255 C CYS A 19 0.829 -3.018 -2.949 1.00 0.39 C ATOM 256 O CYS A 19 0.312 -3.930 -3.595 1.00 0.56 O ATOM 257 CB CYS A 19 2.289 -1.742 -4.529 1.00 0.51 C ATOM 258 SG CYS A 19 3.970 -1.226 -5.000 1.00 0.57 S ATOM 0 H CYS A 19 3.116 -4.161 -4.249 1.00 0.33 H new ATOM 0 HA CYS A 19 2.569 -1.932 -2.405 1.00 0.36 H new ATOM 0 HB2 CYS A 19 1.858 -2.333 -5.337 1.00 0.51 H new ATOM 0 HB3 CYS A 19 1.664 -0.857 -4.412 1.00 0.51 H new ATOM 0 HG CYS A 19 3.921 -0.543 -6.105 1.00 0.57 H new ATOM 263 N LYS A 20 0.214 -2.389 -1.968 1.00 0.36 N ATOM 264 CA LYS A 20 -1.157 -2.690 -1.611 1.00 0.44 C ATOM 265 C LYS A 20 -2.017 -1.473 -1.921 1.00 0.37 C ATOM 266 O LYS A 20 -1.772 -0.396 -1.406 1.00 0.34 O ATOM 267 CB LYS A 20 -1.247 -3.053 -0.121 1.00 0.58 C ATOM 268 CG LYS A 20 -2.576 -3.666 0.291 1.00 1.13 C ATOM 269 CD LYS A 20 -2.880 -4.914 -0.519 1.00 1.45 C ATOM 270 CE LYS A 20 -3.979 -5.750 0.120 1.00 2.03 C ATOM 271 NZ LYS A 20 -3.599 -6.226 1.477 1.00 2.73 N ATOM 0 H LYS A 20 0.646 -1.661 -1.400 1.00 0.36 H new ATOM 0 HA LYS A 20 -1.515 -3.544 -2.187 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -0.447 -3.752 0.120 1.00 0.58 H new ATOM 0 HB3 LYS A 20 -1.075 -2.155 0.472 1.00 0.58 H new ATOM 0 HG2 LYS A 20 -2.551 -3.915 1.352 1.00 1.13 H new ATOM 0 HG3 LYS A 20 -3.374 -2.937 0.153 1.00 1.13 H new ATOM 0 HD2 LYS A 20 -3.180 -4.628 -1.527 1.00 1.45 H new ATOM 0 HD3 LYS A 20 -1.975 -5.515 -0.614 1.00 1.45 H new ATOM 0 HE2 LYS A 20 -4.892 -5.159 0.186 1.00 2.03 H new ATOM 0 HE3 LYS A 20 -4.199 -6.607 -0.516 1.00 2.03 H new ATOM 0 HZ1 LYS A 20 -3.769 -7.250 1.546 1.00 2.73 H new ATOM 0 HZ2 LYS A 20 -2.591 -6.030 1.644 1.00 2.73 H new ATOM 0 HZ3 LYS A 20 -4.171 -5.731 2.191 1.00 2.73 H new ATOM 285 N PRO A 21 -3.006 -1.603 -2.793 1.00 0.42 N ATOM 286 CA PRO A 21 -3.800 -0.454 -3.220 1.00 0.42 C ATOM 287 C PRO A 21 -4.775 0.016 -2.146 1.00 0.36 C ATOM 288 O PRO A 21 -5.773 -0.643 -1.855 1.00 0.36 O ATOM 289 CB PRO A 21 -4.528 -0.992 -4.436 1.00 0.53 C ATOM 290 CG PRO A 21 -4.701 -2.440 -4.152 1.00 0.57 C ATOM 291 CD PRO A 21 -3.448 -2.854 -3.434 1.00 0.53 C ATOM 0 HA PRO A 21 -3.191 0.427 -3.426 1.00 0.42 H new ATOM 0 HB2 PRO A 21 -5.489 -0.497 -4.575 1.00 0.53 H new ATOM 0 HB3 PRO A 21 -3.952 -0.832 -5.347 1.00 0.53 H new ATOM 0 HG2 PRO A 21 -5.584 -2.618 -3.538 1.00 0.57 H new ATOM 0 HG3 PRO A 21 -4.833 -3.009 -5.072 1.00 0.57 H new ATOM 0 HD2 PRO A 21 -3.643 -3.637 -2.701 1.00 0.53 H new ATOM 0 HD3 PRO A 21 -2.697 -3.242 -4.123 1.00 0.53 H new ATOM 299 N THR A 22 -4.501 1.183 -1.584 1.00 0.42 N ATOM 300 CA THR A 22 -5.245 1.673 -0.428 1.00 0.47 C ATOM 301 C THR A 22 -6.681 2.046 -0.803 1.00 0.38 C ATOM 302 O THR A 22 -7.481 2.443 0.056 1.00 0.42 O ATOM 303 CB THR A 22 -4.542 2.893 0.208 1.00 0.70 C ATOM 304 OG1 THR A 22 -5.210 3.290 1.414 1.00 1.58 O ATOM 305 CG2 THR A 22 -4.509 4.057 -0.770 1.00 1.11 C ATOM 0 H THR A 22 -3.767 1.812 -1.909 1.00 0.42 H new ATOM 0 HA THR A 22 -5.276 0.862 0.299 1.00 0.47 H new ATOM 0 HB THR A 22 -3.519 2.606 0.452 1.00 0.70 H new ATOM 0 HG1 THR A 22 -6.178 3.188 1.301 1.00 1.58 H new ATOM 0 HG21 THR A 22 -4.010 4.908 -0.306 1.00 1.11 H new ATOM 0 HG22 THR A 22 -3.965 3.763 -1.668 1.00 1.11 H new ATOM 0 HG23 THR A 22 -5.528 4.336 -1.038 1.00 1.11 H new ATOM 313 N PHE A 23 -7.027 1.883 -2.075 1.00 0.36 N ATOM 314 CA PHE A 23 -8.346 2.264 -2.539 1.00 0.43 C ATOM 315 C PHE A 23 -9.378 1.326 -1.928 1.00 0.34 C ATOM 316 O PHE A 23 -10.468 1.745 -1.557 1.00 0.43 O ATOM 317 CB PHE A 23 -8.435 2.257 -4.075 1.00 0.58 C ATOM 318 CG PHE A 23 -8.770 0.920 -4.682 1.00 0.59 C ATOM 319 CD1 PHE A 23 -7.803 -0.064 -4.805 1.00 0.58 C ATOM 320 CD2 PHE A 23 -10.057 0.648 -5.119 1.00 0.73 C ATOM 321 CE1 PHE A 23 -8.109 -1.293 -5.355 1.00 0.70 C ATOM 322 CE2 PHE A 23 -10.370 -0.580 -5.670 1.00 0.83 C ATOM 323 CZ PHE A 23 -9.394 -1.552 -5.787 1.00 0.81 C ATOM 0 H PHE A 23 -6.416 1.493 -2.793 1.00 0.36 H new ATOM 0 HA PHE A 23 -8.548 3.286 -2.219 1.00 0.43 H new ATOM 0 HB2 PHE A 23 -9.190 2.980 -4.385 1.00 0.58 H new ATOM 0 HB3 PHE A 23 -7.482 2.597 -4.482 1.00 0.58 H new ATOM 0 HD1 PHE A 23 -6.797 0.133 -4.466 1.00 0.58 H new ATOM 0 HD2 PHE A 23 -10.823 1.404 -5.028 1.00 0.73 H new ATOM 0 HE1 PHE A 23 -7.344 -2.050 -5.447 1.00 0.70 H new ATOM 0 HE2 PHE A 23 -11.376 -0.780 -6.009 1.00 0.83 H new ATOM 0 HZ PHE A 23 -9.637 -2.513 -6.216 1.00 0.81 H new ATOM 333 N TYR A 24 -9.011 0.057 -1.770 1.00 0.32 N ATOM 334 CA TYR A 24 -9.928 -0.912 -1.197 1.00 0.47 C ATOM 335 C TYR A 24 -9.987 -0.731 0.315 1.00 0.45 C ATOM 336 O TYR A 24 -10.881 -1.240 0.979 1.00 0.65 O ATOM 337 CB TYR A 24 -9.519 -2.343 -1.560 1.00 0.90 C ATOM 338 CG TYR A 24 -8.697 -3.033 -0.500 1.00 0.58 C ATOM 339 CD1 TYR A 24 -7.316 -2.915 -0.492 1.00 0.70 C ATOM 340 CD2 TYR A 24 -9.300 -3.807 0.479 1.00 1.31 C ATOM 341 CE1 TYR A 24 -6.553 -3.551 0.461 1.00 1.56 C ATOM 342 CE2 TYR A 24 -8.546 -4.448 1.435 1.00 2.25 C ATOM 343 CZ TYR A 24 -7.208 -4.279 1.476 1.00 2.37 C ATOM 344 OH TYR A 24 -6.418 -4.964 2.379 1.00 3.35 O ATOM 0 H TYR A 24 -8.097 -0.316 -2.028 1.00 0.32 H new ATOM 0 HA TYR A 24 -10.921 -0.741 -1.613 1.00 0.47 H new ATOM 0 HB2 TYR A 24 -10.418 -2.930 -1.748 1.00 0.90 H new ATOM 0 HB3 TYR A 24 -8.951 -2.323 -2.490 1.00 0.90 H new ATOM 0 HD1 TYR A 24 -6.830 -2.314 -1.246 1.00 0.70 H new ATOM 0 HD2 TYR A 24 -10.375 -3.908 0.492 1.00 1.31 H new ATOM 0 HE1 TYR A 24 -5.475 -3.494 0.432 1.00 1.56 H new ATOM 0 HE2 TYR A 24 -9.028 -5.090 2.157 1.00 2.25 H new ATOM 0 HH TYR A 24 -5.952 -4.324 2.957 1.00 3.35 H new ATOM 354 N GLN A 25 -9.037 0.015 0.854 1.00 0.43 N ATOM 355 CA GLN A 25 -9.002 0.268 2.282 1.00 0.67 C ATOM 356 C GLN A 25 -10.016 1.347 2.630 1.00 0.70 C ATOM 357 O GLN A 25 -10.610 1.323 3.705 1.00 0.96 O ATOM 358 CB GLN A 25 -7.595 0.684 2.729 1.00 0.79 C ATOM 359 CG GLN A 25 -6.526 -0.364 2.446 1.00 0.91 C ATOM 360 CD GLN A 25 -6.486 -1.496 3.462 1.00 1.32 C ATOM 361 OE1 GLN A 25 -5.438 -2.110 3.669 1.00 1.87 O ATOM 362 NE2 GLN A 25 -7.608 -1.787 4.104 1.00 2.12 N ATOM 0 H GLN A 25 -8.283 0.454 0.325 1.00 0.43 H new ATOM 0 HA GLN A 25 -9.260 -0.650 2.810 1.00 0.67 H new ATOM 0 HB2 GLN A 25 -7.323 1.612 2.226 1.00 0.79 H new ATOM 0 HB3 GLN A 25 -7.611 0.894 3.798 1.00 0.79 H new ATOM 0 HG2 GLN A 25 -6.697 -0.785 1.455 1.00 0.91 H new ATOM 0 HG3 GLN A 25 -5.551 0.123 2.421 1.00 0.91 H new ATOM 0 HE21 GLN A 25 -8.459 -1.259 3.909 1.00 2.12 H new ATOM 0 HE22 GLN A 25 -7.621 -2.539 4.793 1.00 2.12 H new ATOM 371 N LEU A 26 -10.221 2.288 1.706 1.00 0.59 N ATOM 372 CA LEU A 26 -11.240 3.316 1.896 1.00 0.83 C ATOM 373 C LEU A 26 -12.643 2.769 1.616 1.00 0.81 C ATOM 374 O LEU A 26 -13.617 3.228 2.212 1.00 1.07 O ATOM 375 CB LEU A 26 -10.944 4.564 1.043 1.00 1.04 C ATOM 376 CG LEU A 26 -10.760 4.340 -0.457 1.00 0.91 C ATOM 377 CD1 LEU A 26 -12.077 4.491 -1.196 1.00 1.57 C ATOM 378 CD2 LEU A 26 -9.713 5.290 -1.016 1.00 1.17 C ATOM 0 H LEU A 26 -9.702 2.358 0.831 1.00 0.59 H new ATOM 0 HA LEU A 26 -11.209 3.619 2.943 1.00 0.83 H new ATOM 0 HB2 LEU A 26 -11.759 5.274 1.184 1.00 1.04 H new ATOM 0 HB3 LEU A 26 -10.041 5.035 1.430 1.00 1.04 H new ATOM 0 HG LEU A 26 -10.409 3.319 -0.606 1.00 0.91 H new ATOM 0 HD11 LEU A 26 -11.917 4.327 -2.262 1.00 1.57 H new ATOM 0 HD12 LEU A 26 -12.792 3.759 -0.819 1.00 1.57 H new ATOM 0 HD13 LEU A 26 -12.469 5.496 -1.039 1.00 1.57 H new ATOM 0 HD21 LEU A 26 -9.597 5.115 -2.085 1.00 1.17 H new ATOM 0 HD22 LEU A 26 -10.030 6.320 -0.849 1.00 1.17 H new ATOM 0 HD23 LEU A 26 -8.761 5.118 -0.514 1.00 1.17 H new ATOM 390 N ILE A 27 -12.752 1.794 0.711 1.00 0.57 N ATOM 391 CA ILE A 27 -14.047 1.162 0.432 1.00 0.65 C ATOM 392 C ILE A 27 -14.275 -0.083 1.294 1.00 0.74 C ATOM 393 O ILE A 27 -15.052 -0.047 2.253 1.00 1.01 O ATOM 394 CB ILE A 27 -14.209 0.778 -1.062 1.00 0.69 C ATOM 395 CG1 ILE A 27 -12.912 0.192 -1.626 1.00 0.97 C ATOM 396 CG2 ILE A 27 -14.655 1.987 -1.871 1.00 1.53 C ATOM 397 CD1 ILE A 27 -13.007 -0.214 -3.079 1.00 1.59 C ATOM 0 H ILE A 27 -11.972 1.428 0.165 1.00 0.57 H new ATOM 0 HA ILE A 27 -14.797 1.913 0.683 1.00 0.65 H new ATOM 0 HB ILE A 27 -14.977 0.009 -1.136 1.00 0.69 H new ATOM 0 HG12 ILE A 27 -12.114 0.926 -1.515 1.00 0.97 H new ATOM 0 HG13 ILE A 27 -12.629 -0.678 -1.033 1.00 0.97 H new ATOM 0 HG21 ILE A 27 -14.765 1.704 -2.918 1.00 1.53 H new ATOM 0 HG22 ILE A 27 -15.611 2.347 -1.490 1.00 1.53 H new ATOM 0 HG23 ILE A 27 -13.909 2.777 -1.785 1.00 1.53 H new ATOM 0 HD11 ILE A 27 -12.050 -0.620 -3.407 1.00 1.59 H new ATOM 0 HD12 ILE A 27 -13.781 -0.972 -3.195 1.00 1.59 H new ATOM 0 HD13 ILE A 27 -13.258 0.657 -3.684 1.00 1.59 H new ATOM 409 N THR A 28 -13.579 -1.163 0.948 1.00 0.76 N ATOM 410 CA THR A 28 -13.725 -2.453 1.612 1.00 1.06 C ATOM 411 C THR A 28 -15.084 -3.081 1.277 1.00 1.57 C ATOM 412 O THR A 28 -15.209 -3.653 0.172 1.00 2.06 O ATOM 413 CB THR A 28 -13.538 -2.329 3.138 1.00 1.31 C ATOM 414 OG1 THR A 28 -12.329 -1.598 3.418 1.00 2.14 O ATOM 415 CG2 THR A 28 -13.459 -3.701 3.788 1.00 1.54 C ATOM 416 OXT THR A 28 -16.016 -2.990 2.097 1.00 2.21 O ATOM 0 H THR A 28 -12.893 -1.166 0.193 1.00 0.76 H new ATOM 0 HA THR A 28 -12.939 -3.110 1.239 1.00 1.06 H new ATOM 0 HB THR A 28 -14.397 -1.799 3.548 1.00 1.31 H new ATOM 0 HG1 THR A 28 -11.793 -1.526 2.601 1.00 2.14 H new ATOM 0 HG21 THR A 28 -13.327 -3.587 4.864 1.00 1.54 H new ATOM 0 HG22 THR A 28 -14.380 -4.250 3.592 1.00 1.54 H new ATOM 0 HG23 THR A 28 -12.613 -4.251 3.375 1.00 1.54 H new