USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 252 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.0472 X(o=-0.047,f=-0.31) USER MOD Single : A 11 SER OG : rot -82:sc= -3.95! USER MOD Single : A 25 GLN : amide:sc= -0.0257 K(o=-0.026,f=-1.3!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 1.404 0.164 -0.187 1.00 51.13 N ATOM 2 CA PRO A 1 2.202 0.158 -1.417 1.00 23.03 C ATOM 3 C PRO A 1 2.101 -1.166 -2.167 1.00 41.41 C ATOM 4 O PRO A 1 1.507 -2.126 -1.676 1.00 2.43 O ATOM 5 CB PRO A 1 3.631 0.379 -0.913 1.00 53.31 C ATOM 6 CG PRO A 1 3.621 -0.126 0.488 1.00 12.14 C ATOM 7 CD PRO A 1 2.244 0.160 1.022 1.00 63.01 C ATOM 0 H2 PRO A 1 0.792 -0.652 -0.177 1.00 51.13 H new ATOM 0 H3 PRO A 1 0.802 0.988 -0.178 1.00 51.13 H new ATOM 0 HA PRO A 1 1.863 0.913 -2.126 1.00 23.03 H new ATOM 0 HB2 PRO A 1 4.354 -0.162 -1.524 1.00 53.31 H new ATOM 0 HB3 PRO A 1 3.906 1.433 -0.952 1.00 53.31 H new ATOM 0 HG2 PRO A 1 3.838 -1.194 0.519 1.00 12.14 H new ATOM 0 HG3 PRO A 1 4.383 0.372 1.088 1.00 12.14 H new ATOM 0 HD2 PRO A 1 1.922 -0.601 1.732 1.00 63.01 H new ATOM 0 HD3 PRO A 1 2.205 1.117 1.542 1.00 63.01 H new ATOM 15 N VAL A 2 2.685 -1.210 -3.360 1.00 61.43 N ATOM 16 CA VAL A 2 2.662 -2.417 -4.178 1.00 70.31 C ATOM 17 C VAL A 2 1.242 -2.754 -4.620 1.00 64.42 C ATOM 18 O VAL A 2 0.974 -3.859 -5.094 1.00 11.42 O ATOM 19 CB VAL A 2 3.251 -3.621 -3.419 1.00 30.01 C ATOM 20 CG1 VAL A 2 3.605 -4.741 -4.385 1.00 51.15 C ATOM 21 CG2 VAL A 2 4.469 -3.197 -2.612 1.00 31.31 C ATOM 0 H VAL A 2 3.180 -0.424 -3.782 1.00 61.43 H new ATOM 0 HA VAL A 2 3.275 -2.216 -5.057 1.00 70.31 H new ATOM 0 HB VAL A 2 2.497 -3.996 -2.727 1.00 30.01 H new ATOM 0 HG11 VAL A 2 4.020 -5.583 -3.830 1.00 51.15 H new ATOM 0 HG12 VAL A 2 2.708 -5.062 -4.914 1.00 51.15 H new ATOM 0 HG13 VAL A 2 4.342 -4.382 -5.104 1.00 51.15 H new ATOM 0 HG21 VAL A 2 4.873 -4.060 -2.082 1.00 31.31 H new ATOM 0 HG22 VAL A 2 5.228 -2.796 -3.283 1.00 31.31 H new ATOM 0 HG23 VAL A 2 4.180 -2.432 -1.892 1.00 31.31 H new ATOM 31 N PHE A 3 0.336 -1.795 -4.463 1.00 21.33 N ATOM 32 CA PHE A 3 -1.058 -1.990 -4.845 1.00 65.23 C ATOM 33 C PHE A 3 -1.330 -1.402 -6.227 1.00 25.41 C ATOM 34 O PHE A 3 -2.232 -1.847 -6.936 1.00 53.43 O ATOM 35 CB PHE A 3 -1.986 -1.347 -3.813 1.00 75.43 C ATOM 36 CG PHE A 3 -3.206 -2.170 -3.510 1.00 22.24 C ATOM 37 CD1 PHE A 3 -3.092 -3.387 -2.856 1.00 42.40 C ATOM 38 CD2 PHE A 3 -4.466 -1.727 -3.878 1.00 61.53 C ATOM 39 CE1 PHE A 3 -4.212 -4.146 -2.575 1.00 21.13 C ATOM 40 CE2 PHE A 3 -5.589 -2.482 -3.599 1.00 75.33 C ATOM 41 CZ PHE A 3 -5.462 -3.694 -2.948 1.00 13.32 C ATOM 0 H PHE A 3 0.542 -0.875 -4.074 1.00 21.33 H new ATOM 0 HA PHE A 3 -1.253 -3.062 -4.881 1.00 65.23 H new ATOM 0 HB2 PHE A 3 -1.431 -1.181 -2.890 1.00 75.43 H new ATOM 0 HB3 PHE A 3 -2.299 -0.368 -4.177 1.00 75.43 H new ATOM 0 HD1 PHE A 3 -2.117 -3.746 -2.563 1.00 42.40 H new ATOM 0 HD2 PHE A 3 -4.572 -0.781 -4.389 1.00 61.53 H new ATOM 0 HE1 PHE A 3 -4.110 -5.092 -2.064 1.00 21.13 H new ATOM 0 HE2 PHE A 3 -6.566 -2.125 -3.890 1.00 75.33 H new ATOM 0 HZ PHE A 3 -6.339 -4.286 -2.731 1.00 13.32 H new ATOM 51 N VAL A 4 -0.542 -0.399 -6.602 1.00 61.53 N ATOM 52 CA VAL A 4 -0.696 0.250 -7.899 1.00 33.14 C ATOM 53 C VAL A 4 0.194 -0.403 -8.950 1.00 33.21 C ATOM 54 O VAL A 4 -0.209 -0.572 -10.101 1.00 22.11 O ATOM 55 CB VAL A 4 -0.360 1.751 -7.818 1.00 33.10 C ATOM 56 CG1 VAL A 4 -0.494 2.402 -9.186 1.00 2.30 C ATOM 57 CG2 VAL A 4 -1.254 2.443 -6.800 1.00 21.55 C ATOM 0 H VAL A 4 0.209 -0.018 -6.026 1.00 61.53 H new ATOM 0 HA VAL A 4 -1.740 0.134 -8.189 1.00 33.14 H new ATOM 0 HB VAL A 4 0.674 1.857 -7.491 1.00 33.10 H new ATOM 0 HG11 VAL A 4 -0.253 3.462 -9.110 1.00 2.30 H new ATOM 0 HG12 VAL A 4 0.192 1.923 -9.885 1.00 2.30 H new ATOM 0 HG13 VAL A 4 -1.517 2.288 -9.545 1.00 2.30 H new ATOM 0 HG21 VAL A 4 -1.003 3.503 -6.756 1.00 21.55 H new ATOM 0 HG22 VAL A 4 -2.297 2.329 -7.095 1.00 21.55 H new ATOM 0 HG23 VAL A 4 -1.104 1.993 -5.819 1.00 21.55 H new ATOM 67 N SER A 5 1.406 -0.769 -8.546 1.00 61.52 N ATOM 68 CA SER A 5 2.356 -1.402 -9.455 1.00 14.35 C ATOM 69 C SER A 5 1.854 -2.773 -9.897 1.00 13.12 C ATOM 70 O SER A 5 2.160 -3.234 -10.997 1.00 12.24 O ATOM 71 CB SER A 5 3.723 -1.539 -8.782 1.00 71.11 C ATOM 72 OG SER A 5 4.666 -2.130 -9.660 1.00 12.14 O ATOM 0 H SER A 5 1.754 -0.638 -7.596 1.00 61.52 H new ATOM 0 HA SER A 5 2.455 -0.769 -10.337 1.00 14.35 H new ATOM 0 HB2 SER A 5 4.078 -0.557 -8.469 1.00 71.11 H new ATOM 0 HB3 SER A 5 3.629 -2.146 -7.881 1.00 71.11 H new ATOM 0 HG SER A 5 5.532 -2.205 -9.207 1.00 12.14 H new ATOM 78 N VAL A 6 1.080 -3.421 -9.031 1.00 44.41 N ATOM 79 CA VAL A 6 0.534 -4.739 -9.331 1.00 42.33 C ATOM 80 C VAL A 6 -0.712 -4.632 -10.203 1.00 10.31 C ATOM 81 O VAL A 6 -1.065 -5.570 -10.918 1.00 44.10 O ATOM 82 CB VAL A 6 0.182 -5.507 -8.044 1.00 2.14 C ATOM 83 CG1 VAL A 6 -1.029 -4.885 -7.365 1.00 20.50 C ATOM 84 CG2 VAL A 6 -0.064 -6.976 -8.351 1.00 30.33 C ATOM 0 H VAL A 6 0.817 -3.054 -8.116 1.00 44.41 H new ATOM 0 HA VAL A 6 1.306 -5.286 -9.872 1.00 42.33 H new ATOM 0 HB VAL A 6 1.027 -5.440 -7.359 1.00 2.14 H new ATOM 0 HG11 VAL A 6 -1.263 -5.441 -6.457 1.00 20.50 H new ATOM 0 HG12 VAL A 6 -0.810 -3.848 -7.109 1.00 20.50 H new ATOM 0 HG13 VAL A 6 -1.883 -4.919 -8.042 1.00 20.50 H new ATOM 0 HG21 VAL A 6 -0.312 -7.504 -7.430 1.00 30.33 H new ATOM 0 HG22 VAL A 6 -0.891 -7.067 -9.055 1.00 30.33 H new ATOM 0 HG23 VAL A 6 0.834 -7.412 -8.789 1.00 30.33 H new ATOM 94 N TYR A 7 -1.375 -3.482 -10.139 1.00 20.52 N ATOM 95 CA TYR A 7 -2.584 -3.253 -10.921 1.00 1.20 C ATOM 96 C TYR A 7 -2.250 -2.612 -12.265 1.00 22.42 C ATOM 97 O TYR A 7 -2.997 -2.749 -13.234 1.00 72.54 O ATOM 98 CB TYR A 7 -3.556 -2.361 -10.146 1.00 71.53 C ATOM 99 CG TYR A 7 -5.010 -2.646 -10.449 1.00 11.54 C ATOM 100 CD1 TYR A 7 -5.537 -3.921 -10.287 1.00 55.35 C ATOM 101 CD2 TYR A 7 -5.857 -1.638 -10.894 1.00 62.05 C ATOM 102 CE1 TYR A 7 -6.865 -4.185 -10.563 1.00 50.33 C ATOM 103 CE2 TYR A 7 -7.186 -1.893 -11.171 1.00 51.53 C ATOM 104 CZ TYR A 7 -7.685 -3.167 -11.005 1.00 33.54 C ATOM 105 OH TYR A 7 -9.009 -3.426 -11.279 1.00 62.10 O ATOM 0 H TYR A 7 -1.095 -2.695 -9.554 1.00 20.52 H new ATOM 0 HA TYR A 7 -3.055 -4.218 -11.106 1.00 1.20 H new ATOM 0 HB2 TYR A 7 -3.383 -2.492 -9.078 1.00 71.53 H new ATOM 0 HB3 TYR A 7 -3.343 -1.318 -10.378 1.00 71.53 H new ATOM 0 HD1 TYR A 7 -4.898 -4.719 -9.939 1.00 55.35 H new ATOM 0 HD2 TYR A 7 -5.470 -0.638 -11.025 1.00 62.05 H new ATOM 0 HE1 TYR A 7 -7.259 -5.182 -10.434 1.00 50.33 H new ATOM 0 HE2 TYR A 7 -7.831 -1.098 -11.516 1.00 51.53 H new ATOM 0 HH TYR A 7 -9.448 -2.603 -11.579 1.00 62.10 H new ATOM 115 N LEU A 8 -1.122 -1.913 -12.315 1.00 64.01 N ATOM 116 CA LEU A 8 -0.686 -1.251 -13.540 1.00 2.13 C ATOM 117 C LEU A 8 0.239 -2.155 -14.348 1.00 72.23 C ATOM 118 O LEU A 8 0.581 -1.848 -15.489 1.00 61.44 O ATOM 119 CB LEU A 8 0.028 0.061 -13.208 1.00 34.25 C ATOM 120 CG LEU A 8 -0.861 1.302 -13.109 1.00 24.43 C ATOM 121 CD1 LEU A 8 -1.362 1.710 -14.485 1.00 42.32 C ATOM 122 CD2 LEU A 8 -2.029 1.048 -12.167 1.00 60.54 C ATOM 0 H LEU A 8 -0.492 -1.790 -11.522 1.00 64.01 H new ATOM 0 HA LEU A 8 -1.569 -1.035 -14.141 1.00 2.13 H new ATOM 0 HB2 LEU A 8 0.551 -0.063 -12.260 1.00 34.25 H new ATOM 0 HB3 LEU A 8 0.787 0.242 -13.970 1.00 34.25 H new ATOM 0 HG LEU A 8 -0.266 2.121 -12.704 1.00 24.43 H new ATOM 0 HD11 LEU A 8 -1.993 2.594 -14.395 1.00 42.32 H new ATOM 0 HD12 LEU A 8 -0.512 1.934 -15.130 1.00 42.32 H new ATOM 0 HD13 LEU A 8 -1.941 0.894 -14.918 1.00 42.32 H new ATOM 0 HD21 LEU A 8 -2.651 1.942 -12.109 1.00 60.54 H new ATOM 0 HD22 LEU A 8 -2.624 0.216 -12.542 1.00 60.54 H new ATOM 0 HD23 LEU A 8 -1.650 0.805 -11.174 1.00 60.54 H new ATOM 134 N ASN A 9 0.638 -3.272 -13.749 1.00 72.50 N ATOM 135 CA ASN A 9 1.522 -4.223 -14.414 1.00 54.13 C ATOM 136 C ASN A 9 0.718 -5.274 -15.173 1.00 75.31 C ATOM 137 O ASN A 9 0.937 -5.498 -16.364 1.00 20.45 O ATOM 138 CB ASN A 9 2.435 -4.903 -13.393 1.00 3.24 C ATOM 139 CG ASN A 9 3.045 -6.185 -13.925 1.00 73.32 C ATOM 140 OD1 ASN A 9 3.504 -6.240 -15.066 1.00 23.31 O ATOM 141 ND2 ASN A 9 3.051 -7.225 -13.099 1.00 55.00 N ATOM 0 H ASN A 9 0.363 -3.541 -12.804 1.00 72.50 H new ATOM 0 HA ASN A 9 2.134 -3.673 -15.129 1.00 54.13 H new ATOM 0 HB2 ASN A 9 3.232 -4.216 -13.108 1.00 3.24 H new ATOM 0 HB3 ASN A 9 1.865 -5.123 -12.490 1.00 3.24 H new ATOM 0 HD21 ASN A 9 3.447 -8.115 -13.402 1.00 55.00 H new ATOM 0 HD22 ASN A 9 2.660 -7.134 -12.162 1.00 55.00 H new ATOM 148 N ARG A 10 -0.215 -5.915 -14.476 1.00 24.43 N ATOM 149 CA ARG A 10 -1.051 -6.943 -15.083 1.00 72.30 C ATOM 150 C ARG A 10 -1.961 -6.343 -16.150 1.00 55.04 C ATOM 151 O ARG A 10 -2.377 -7.029 -17.084 1.00 64.41 O ATOM 152 CB ARG A 10 -1.893 -7.643 -14.014 1.00 51.03 C ATOM 153 CG ARG A 10 -2.001 -9.146 -14.212 1.00 32.13 C ATOM 154 CD ARG A 10 -2.347 -9.855 -12.912 1.00 20.33 C ATOM 155 NE ARG A 10 -1.153 -10.279 -12.185 1.00 11.21 N ATOM 156 CZ ARG A 10 -0.361 -11.267 -12.586 1.00 5.42 C ATOM 157 NH1 ARG A 10 -0.633 -11.929 -13.702 1.00 14.34 N ATOM 158 NH2 ARG A 10 0.708 -11.593 -11.870 1.00 60.52 N ATOM 0 H ARG A 10 -0.411 -5.740 -13.490 1.00 24.43 H new ATOM 0 HA ARG A 10 -0.397 -7.675 -15.557 1.00 72.30 H new ATOM 0 HB2 ARG A 10 -1.459 -7.444 -13.034 1.00 51.03 H new ATOM 0 HB3 ARG A 10 -2.894 -7.212 -14.012 1.00 51.03 H new ATOM 0 HG2 ARG A 10 -2.764 -9.362 -14.960 1.00 32.13 H new ATOM 0 HG3 ARG A 10 -1.058 -9.532 -14.599 1.00 32.13 H new ATOM 0 HD2 ARG A 10 -2.938 -9.190 -12.282 1.00 20.33 H new ATOM 0 HD3 ARG A 10 -2.968 -10.724 -13.127 1.00 20.33 H new ATOM 0 HE ARG A 10 -0.914 -9.790 -11.322 1.00 11.21 H new ATOM 0 HH11 ARG A 10 -1.453 -11.680 -14.256 1.00 14.34 H new ATOM 0 HH12 ARG A 10 -0.023 -12.687 -14.007 1.00 14.34 H new ATOM 0 HH21 ARG A 10 0.921 -11.085 -11.012 1.00 60.52 H new ATOM 0 HH22 ARG A 10 1.316 -12.352 -12.178 1.00 60.52 H new ATOM 172 N SER A 11 -2.268 -5.058 -16.005 1.00 10.22 N ATOM 173 CA SER A 11 -3.133 -4.366 -16.954 1.00 5.14 C ATOM 174 C SER A 11 -2.404 -4.118 -18.271 1.00 74.02 C ATOM 175 O SER A 11 -3.031 -3.883 -19.304 1.00 60.14 O ATOM 176 CB SER A 11 -3.611 -3.038 -16.365 1.00 15.42 C ATOM 177 OG SER A 11 -2.543 -2.336 -15.752 1.00 71.54 O ATOM 0 H SER A 11 -1.931 -4.475 -15.239 1.00 10.22 H new ATOM 0 HA SER A 11 -3.997 -5.000 -17.151 1.00 5.14 H new ATOM 0 HB2 SER A 11 -4.049 -2.424 -17.152 1.00 15.42 H new ATOM 0 HB3 SER A 11 -4.396 -3.224 -15.632 1.00 15.42 H new ATOM 0 HG SER A 11 -2.394 -2.689 -14.850 1.00 71.54 H new ATOM 183 N TRP A 12 -1.078 -4.172 -18.226 1.00 33.31 N ATOM 184 CA TRP A 12 -0.263 -3.954 -19.416 1.00 14.43 C ATOM 185 C TRP A 12 -0.544 -5.018 -20.471 1.00 13.22 C ATOM 186 O TRP A 12 -0.601 -4.722 -21.665 1.00 61.23 O ATOM 187 CB TRP A 12 1.222 -3.960 -19.050 1.00 53.20 C ATOM 188 CG TRP A 12 2.048 -3.050 -19.908 1.00 25.41 C ATOM 189 CD1 TRP A 12 2.306 -3.192 -21.242 1.00 1.15 C ATOM 190 CD2 TRP A 12 2.727 -1.861 -19.490 1.00 50.12 C ATOM 191 NE1 TRP A 12 3.104 -2.162 -21.678 1.00 51.11 N ATOM 192 CE2 TRP A 12 3.375 -1.331 -20.623 1.00 63.52 C ATOM 193 CE3 TRP A 12 2.848 -1.190 -18.270 1.00 62.32 C ATOM 194 CZ2 TRP A 12 4.133 -0.165 -20.569 1.00 43.23 C ATOM 195 CZ3 TRP A 12 3.601 -0.033 -18.218 1.00 41.34 C ATOM 196 CH2 TRP A 12 4.235 0.471 -19.362 1.00 2.11 C ATOM 0 H TRP A 12 -0.544 -4.365 -17.379 1.00 33.31 H new ATOM 0 HA TRP A 12 -0.524 -2.980 -19.831 1.00 14.43 H new ATOM 0 HB2 TRP A 12 1.333 -3.664 -18.007 1.00 53.20 H new ATOM 0 HB3 TRP A 12 1.606 -4.976 -19.136 1.00 53.20 H new ATOM 0 HD1 TRP A 12 1.937 -3.995 -21.862 1.00 1.15 H new ATOM 0 HE1 TRP A 12 3.440 -2.036 -22.633 1.00 51.11 H new ATOM 0 HE3 TRP A 12 2.361 -1.569 -17.384 1.00 62.32 H new ATOM 0 HZ2 TRP A 12 4.623 0.224 -21.449 1.00 43.23 H new ATOM 0 HZ3 TRP A 12 3.703 0.492 -17.280 1.00 41.34 H new ATOM 0 HH2 TRP A 12 4.815 1.379 -19.289 1.00 2.11 H new ATOM 207 N LEU A 13 -0.720 -6.256 -20.024 1.00 23.33 N ATOM 208 CA LEU A 13 -0.995 -7.365 -20.930 1.00 73.35 C ATOM 209 C LEU A 13 -2.416 -7.886 -20.738 1.00 21.35 C ATOM 210 O LEU A 13 -2.898 -8.708 -21.516 1.00 42.11 O ATOM 211 CB LEU A 13 0.010 -8.496 -20.705 1.00 71.11 C ATOM 212 CG LEU A 13 0.062 -9.076 -19.291 1.00 40.11 C ATOM 213 CD1 LEU A 13 0.366 -10.565 -19.336 1.00 21.32 C ATOM 214 CD2 LEU A 13 1.099 -8.343 -18.452 1.00 54.11 C ATOM 0 H LEU A 13 -0.677 -6.517 -19.039 1.00 23.33 H new ATOM 0 HA LEU A 13 -0.897 -6.999 -21.952 1.00 73.35 H new ATOM 0 HB2 LEU A 13 -0.221 -9.304 -21.399 1.00 71.11 H new ATOM 0 HB3 LEU A 13 1.004 -8.129 -20.962 1.00 71.11 H new ATOM 0 HG LEU A 13 -0.915 -8.939 -18.826 1.00 40.11 H new ATOM 0 HD11 LEU A 13 0.399 -10.960 -18.321 1.00 21.32 H new ATOM 0 HD12 LEU A 13 -0.413 -11.078 -19.900 1.00 21.32 H new ATOM 0 HD13 LEU A 13 1.330 -10.725 -19.819 1.00 21.32 H new ATOM 0 HD21 LEU A 13 1.122 -8.769 -17.449 1.00 54.11 H new ATOM 0 HD22 LEU A 13 2.081 -8.448 -18.914 1.00 54.11 H new ATOM 0 HD23 LEU A 13 0.837 -7.287 -18.392 1.00 54.11 H new ATOM 226 N GLY A 14 -3.083 -7.401 -19.695 1.00 5.44 N ATOM 227 CA GLY A 14 -4.442 -7.827 -19.419 1.00 51.13 C ATOM 228 C GLY A 14 -5.466 -7.059 -20.231 1.00 52.02 C ATOM 229 O GLY A 14 -6.596 -7.516 -20.412 1.00 1.35 O ATOM 0 H GLY A 14 -2.706 -6.720 -19.036 1.00 5.44 H new ATOM 0 HA2 GLY A 14 -4.537 -8.891 -19.634 1.00 51.13 H new ATOM 0 HA3 GLY A 14 -4.652 -7.696 -18.357 1.00 51.13 H new ATOM 233 N LEU A 15 -5.073 -5.889 -20.721 1.00 50.45 N ATOM 234 CA LEU A 15 -5.966 -5.054 -21.518 1.00 2.22 C ATOM 235 C LEU A 15 -5.210 -4.383 -22.660 1.00 5.11 C ATOM 236 O LEU A 15 -5.537 -3.267 -23.064 1.00 34.04 O ATOM 237 CB LEU A 15 -6.626 -3.993 -20.636 1.00 12.14 C ATOM 238 CG LEU A 15 -8.123 -4.170 -20.380 1.00 54.40 C ATOM 239 CD1 LEU A 15 -8.882 -4.260 -21.695 1.00 33.42 C ATOM 240 CD2 LEU A 15 -8.377 -5.406 -19.529 1.00 50.43 C ATOM 0 H LEU A 15 -4.142 -5.496 -20.581 1.00 50.45 H new ATOM 0 HA LEU A 15 -6.738 -5.695 -21.945 1.00 2.22 H new ATOM 0 HB2 LEU A 15 -6.113 -3.978 -19.675 1.00 12.14 H new ATOM 0 HB3 LEU A 15 -6.469 -3.018 -21.097 1.00 12.14 H new ATOM 0 HG LEU A 15 -8.484 -3.298 -19.834 1.00 54.40 H new ATOM 0 HD11 LEU A 15 -9.946 -4.386 -21.493 1.00 33.42 H new ATOM 0 HD12 LEU A 15 -8.727 -3.346 -22.268 1.00 33.42 H new ATOM 0 HD13 LEU A 15 -8.518 -5.113 -22.268 1.00 33.42 H new ATOM 0 HD21 LEU A 15 -9.448 -5.516 -19.357 1.00 50.43 H new ATOM 0 HD22 LEU A 15 -8.000 -6.288 -20.047 1.00 50.43 H new ATOM 0 HD23 LEU A 15 -7.865 -5.301 -18.573 1.00 50.43 H new ATOM 252 N ARG A 16 -4.198 -5.071 -23.178 1.00 24.53 N ATOM 253 CA ARG A 16 -3.395 -4.543 -24.274 1.00 54.42 C ATOM 254 C ARG A 16 -2.847 -3.161 -23.930 1.00 13.13 C ATOM 255 O ARG A 16 -2.758 -2.285 -24.790 1.00 12.41 O ATOM 256 CB ARG A 16 -4.230 -4.467 -25.554 1.00 65.45 C ATOM 257 CG ARG A 16 -4.364 -5.800 -26.273 1.00 63.00 C ATOM 258 CD ARG A 16 -5.390 -5.728 -27.393 1.00 32.33 C ATOM 259 NE ARG A 16 -5.598 -7.026 -28.029 1.00 33.55 N ATOM 260 CZ ARG A 16 -6.466 -7.232 -29.013 1.00 40.11 C ATOM 261 NH1 ARG A 16 -7.202 -6.229 -29.472 1.00 71.44 N ATOM 262 NH2 ARG A 16 -6.598 -8.442 -29.541 1.00 33.23 N ATOM 0 H ARG A 16 -3.915 -5.996 -22.856 1.00 24.53 H new ATOM 0 HA ARG A 16 -2.555 -5.219 -24.434 1.00 54.42 H new ATOM 0 HB2 ARG A 16 -5.224 -4.095 -25.308 1.00 65.45 H new ATOM 0 HB3 ARG A 16 -3.777 -3.742 -26.231 1.00 65.45 H new ATOM 0 HG2 ARG A 16 -3.397 -6.093 -26.682 1.00 63.00 H new ATOM 0 HG3 ARG A 16 -4.655 -6.571 -25.560 1.00 63.00 H new ATOM 0 HD2 ARG A 16 -6.337 -5.364 -26.994 1.00 32.33 H new ATOM 0 HD3 ARG A 16 -5.060 -5.007 -28.141 1.00 32.33 H new ATOM 0 HE ARG A 16 -5.046 -7.818 -27.699 1.00 33.55 H new ATOM 0 HH11 ARG A 16 -7.102 -5.297 -29.069 1.00 71.44 H new ATOM 0 HH12 ARG A 16 -7.868 -6.389 -30.228 1.00 71.44 H new ATOM 0 HH21 ARG A 16 -6.033 -9.216 -29.191 1.00 33.23 H new ATOM 0 HH22 ARG A 16 -7.265 -8.599 -30.297 1.00 33.23 H new ATOM 276 N PHE A 17 -2.482 -2.973 -22.666 1.00 21.31 N ATOM 277 CA PHE A 17 -1.944 -1.698 -22.207 1.00 1.02 C ATOM 278 C PHE A 17 -3.001 -0.600 -22.290 1.00 23.40 C ATOM 279 O PHE A 17 -2.695 0.549 -22.612 1.00 70.41 O ATOM 280 CB PHE A 17 -0.720 -1.307 -23.038 1.00 73.54 C ATOM 281 CG PHE A 17 0.076 -0.182 -22.442 1.00 32.34 C ATOM 282 CD1 PHE A 17 0.351 -0.155 -21.084 1.00 13.51 C ATOM 283 CD2 PHE A 17 0.549 0.848 -23.238 1.00 72.13 C ATOM 284 CE1 PHE A 17 1.083 0.879 -20.531 1.00 44.25 C ATOM 285 CE2 PHE A 17 1.282 1.884 -22.692 1.00 23.13 C ATOM 286 CZ PHE A 17 1.549 1.900 -21.337 1.00 12.35 C ATOM 0 H PHE A 17 -2.549 -3.688 -21.941 1.00 21.31 H new ATOM 0 HA PHE A 17 -1.645 -1.813 -21.165 1.00 1.02 H new ATOM 0 HB2 PHE A 17 -0.074 -2.178 -23.151 1.00 73.54 H new ATOM 0 HB3 PHE A 17 -1.046 -1.020 -24.038 1.00 73.54 H new ATOM 0 HD1 PHE A 17 -0.011 -0.951 -20.450 1.00 13.51 H new ATOM 0 HD2 PHE A 17 0.342 0.841 -24.298 1.00 72.13 H new ATOM 0 HE1 PHE A 17 1.290 0.889 -19.471 1.00 44.25 H new ATOM 0 HE2 PHE A 17 1.646 2.681 -23.324 1.00 23.13 H new ATOM 0 HZ PHE A 17 2.121 2.709 -20.908 1.00 12.35 H new ATOM 296 N LEU A 18 -4.245 -0.962 -21.998 1.00 20.40 N ATOM 297 CA LEU A 18 -5.349 -0.010 -22.040 1.00 2.52 C ATOM 298 C LEU A 18 -5.885 0.264 -20.638 1.00 52.23 C ATOM 299 O LEU A 18 -6.270 1.389 -20.319 1.00 52.11 O ATOM 300 CB LEU A 18 -6.472 -0.539 -22.934 1.00 3.43 C ATOM 301 CG LEU A 18 -7.674 0.387 -23.120 1.00 13.33 C ATOM 302 CD1 LEU A 18 -7.413 1.384 -24.238 1.00 63.23 C ATOM 303 CD2 LEU A 18 -8.931 -0.422 -23.407 1.00 2.44 C ATOM 0 H LEU A 18 -4.515 -1.908 -21.729 1.00 20.40 H new ATOM 0 HA LEU A 18 -4.974 0.926 -22.455 1.00 2.52 H new ATOM 0 HB2 LEU A 18 -6.054 -0.760 -23.916 1.00 3.43 H new ATOM 0 HB3 LEU A 18 -6.826 -1.482 -22.518 1.00 3.43 H new ATOM 0 HG LEU A 18 -7.826 0.943 -22.195 1.00 13.33 H new ATOM 0 HD11 LEU A 18 -8.280 2.034 -24.355 1.00 63.23 H new ATOM 0 HD12 LEU A 18 -6.538 1.986 -23.992 1.00 63.23 H new ATOM 0 HD13 LEU A 18 -7.233 0.847 -25.170 1.00 63.23 H new ATOM 0 HD21 LEU A 18 -9.777 0.253 -23.537 1.00 2.44 H new ATOM 0 HD22 LEU A 18 -8.789 -1.004 -24.317 1.00 2.44 H new ATOM 0 HD23 LEU A 18 -9.129 -1.095 -22.573 1.00 2.44 H new ATOM 315 N ARG A 19 -5.906 -0.771 -19.805 1.00 64.35 N ATOM 316 CA ARG A 19 -6.394 -0.642 -18.438 1.00 24.22 C ATOM 317 C ARG A 19 -5.391 0.114 -17.572 1.00 5.23 C ATOM 318 O ARG A 19 -5.748 0.674 -16.536 1.00 10.40 O ATOM 319 CB ARG A 19 -6.663 -2.023 -17.837 1.00 62.22 C ATOM 320 CG ARG A 19 -6.926 -1.996 -16.340 1.00 43.34 C ATOM 321 CD ARG A 19 -7.517 -3.310 -15.855 1.00 14.44 C ATOM 322 NE ARG A 19 -6.723 -4.459 -16.281 1.00 53.53 N ATOM 323 CZ ARG A 19 -7.062 -5.719 -16.033 1.00 42.22 C ATOM 324 NH1 ARG A 19 -8.174 -5.991 -15.365 1.00 11.31 N ATOM 325 NH2 ARG A 19 -6.287 -6.710 -16.455 1.00 32.45 N ATOM 0 H ARG A 19 -5.590 -1.709 -20.053 1.00 64.35 H new ATOM 0 HA ARG A 19 -7.326 -0.077 -18.464 1.00 24.22 H new ATOM 0 HB2 ARG A 19 -7.522 -2.468 -18.340 1.00 62.22 H new ATOM 0 HB3 ARG A 19 -5.808 -2.669 -18.035 1.00 62.22 H new ATOM 0 HG2 ARG A 19 -5.995 -1.797 -15.809 1.00 43.34 H new ATOM 0 HG3 ARG A 19 -7.609 -1.180 -16.104 1.00 43.34 H new ATOM 0 HD2 ARG A 19 -7.582 -3.298 -14.767 1.00 14.44 H new ATOM 0 HD3 ARG A 19 -8.534 -3.412 -16.234 1.00 14.44 H new ATOM 0 HE ARG A 19 -5.861 -4.284 -16.797 1.00 53.53 H new ATOM 0 HH11 ARG A 19 -8.772 -5.232 -15.040 1.00 11.31 H new ATOM 0 HH12 ARG A 19 -8.432 -6.960 -15.176 1.00 11.31 H new ATOM 0 HH21 ARG A 19 -5.431 -6.504 -16.970 1.00 32.45 H new ATOM 0 HH22 ARG A 19 -6.547 -7.678 -16.264 1.00 32.45 H new ATOM 339 N ALA A 20 -4.134 0.125 -18.003 1.00 44.04 N ATOM 340 CA ALA A 20 -3.079 0.813 -17.269 1.00 15.32 C ATOM 341 C ALA A 20 -2.833 2.206 -17.838 1.00 51.33 C ATOM 342 O ALA A 20 -2.597 3.159 -17.095 1.00 13.54 O ATOM 343 CB ALA A 20 -1.797 -0.005 -17.296 1.00 2.41 C ATOM 0 H ALA A 20 -3.821 -0.335 -18.858 1.00 44.04 H new ATOM 0 HA ALA A 20 -3.403 0.924 -16.234 1.00 15.32 H new ATOM 0 HB1 ALA A 20 -1.018 0.521 -16.744 1.00 2.41 H new ATOM 0 HB2 ALA A 20 -1.975 -0.976 -16.835 1.00 2.41 H new ATOM 0 HB3 ALA A 20 -1.477 -0.147 -18.328 1.00 2.41 H new ATOM 349 N LEU A 21 -2.888 2.318 -19.161 1.00 32.22 N ATOM 350 CA LEU A 21 -2.670 3.595 -19.831 1.00 12.33 C ATOM 351 C LEU A 21 -3.793 4.577 -19.511 1.00 33.53 C ATOM 352 O LEU A 21 -3.652 5.783 -19.708 1.00 44.44 O ATOM 353 CB LEU A 21 -2.572 3.390 -21.343 1.00 53.24 C ATOM 354 CG LEU A 21 -1.842 4.484 -22.123 1.00 62.01 C ATOM 355 CD1 LEU A 21 -1.122 3.893 -23.325 1.00 61.51 C ATOM 356 CD2 LEU A 21 -2.816 5.567 -22.563 1.00 12.14 C ATOM 0 H LEU A 21 -3.082 1.539 -19.791 1.00 32.22 H new ATOM 0 HA LEU A 21 -1.732 4.013 -19.466 1.00 12.33 H new ATOM 0 HB2 LEU A 21 -2.068 2.441 -21.529 1.00 53.24 H new ATOM 0 HB3 LEU A 21 -3.582 3.299 -21.743 1.00 53.24 H new ATOM 0 HG LEU A 21 -1.099 4.937 -21.466 1.00 62.01 H new ATOM 0 HD11 LEU A 21 -0.608 4.687 -23.868 1.00 61.51 H new ATOM 0 HD12 LEU A 21 -0.395 3.155 -22.987 1.00 61.51 H new ATOM 0 HD13 LEU A 21 -1.846 3.413 -23.983 1.00 61.51 H new ATOM 0 HD21 LEU A 21 -2.278 6.337 -23.117 1.00 12.14 H new ATOM 0 HD22 LEU A 21 -3.583 5.129 -23.202 1.00 12.14 H new ATOM 0 HD23 LEU A 21 -3.286 6.012 -21.686 1.00 12.14 H new ATOM 368 N ARG A 22 -4.908 4.050 -19.014 1.00 0.54 N ATOM 369 CA ARG A 22 -6.055 4.880 -18.665 1.00 40.20 C ATOM 370 C ARG A 22 -6.091 5.156 -17.165 1.00 22.34 C ATOM 371 O ARG A 22 -6.911 5.941 -16.686 1.00 24.40 O ATOM 372 CB ARG A 22 -7.354 4.200 -19.101 1.00 13.33 C ATOM 373 CG ARG A 22 -8.599 5.023 -18.810 1.00 71.32 C ATOM 374 CD ARG A 22 -9.546 4.288 -17.874 1.00 0.41 C ATOM 375 NE ARG A 22 -8.853 3.748 -16.708 1.00 23.03 N ATOM 376 CZ ARG A 22 -9.456 3.470 -15.557 1.00 51.33 C ATOM 377 NH1 ARG A 22 -10.758 3.681 -15.420 1.00 60.31 N ATOM 378 NH2 ARG A 22 -8.757 2.981 -14.541 1.00 71.43 N ATOM 0 H ARG A 22 -5.041 3.053 -18.844 1.00 0.54 H new ATOM 0 HA ARG A 22 -5.957 5.831 -19.189 1.00 40.20 H new ATOM 0 HB2 ARG A 22 -7.306 3.995 -20.170 1.00 13.33 H new ATOM 0 HB3 ARG A 22 -7.438 3.238 -18.596 1.00 13.33 H new ATOM 0 HG2 ARG A 22 -8.311 5.975 -18.364 1.00 71.32 H new ATOM 0 HG3 ARG A 22 -9.113 5.251 -19.744 1.00 71.32 H new ATOM 0 HD2 ARG A 22 -10.332 4.968 -17.546 1.00 0.41 H new ATOM 0 HD3 ARG A 22 -10.033 3.476 -18.415 1.00 0.41 H new ATOM 0 HE ARG A 22 -7.851 3.575 -16.781 1.00 23.03 H new ATOM 0 HH11 ARG A 22 -11.298 4.057 -16.199 1.00 60.31 H new ATOM 0 HH12 ARG A 22 -11.219 3.467 -14.536 1.00 60.31 H new ATOM 0 HH21 ARG A 22 -7.755 2.818 -14.643 1.00 71.43 H new ATOM 0 HH22 ARG A 22 -9.221 2.768 -13.658 1.00 71.43 H new ATOM 392 N LEU A 23 -5.198 4.505 -16.428 1.00 24.15 N ATOM 393 CA LEU A 23 -5.127 4.679 -14.981 1.00 23.11 C ATOM 394 C LEU A 23 -3.910 5.513 -14.592 1.00 32.33 C ATOM 395 O LEU A 23 -3.885 6.133 -13.528 1.00 72.12 O ATOM 396 CB LEU A 23 -5.070 3.317 -14.286 1.00 3.52 C ATOM 397 CG LEU A 23 -5.227 3.333 -12.765 1.00 14.21 C ATOM 398 CD1 LEU A 23 -6.480 4.097 -12.366 1.00 53.31 C ATOM 399 CD2 LEU A 23 -5.270 1.914 -12.218 1.00 64.45 C ATOM 0 H LEU A 23 -4.513 3.852 -16.808 1.00 24.15 H new ATOM 0 HA LEU A 23 -6.024 5.207 -14.659 1.00 23.11 H new ATOM 0 HB2 LEU A 23 -5.852 2.684 -14.705 1.00 3.52 H new ATOM 0 HB3 LEU A 23 -4.117 2.848 -14.528 1.00 3.52 H new ATOM 0 HG LEU A 23 -4.363 3.841 -12.336 1.00 14.21 H new ATOM 0 HD11 LEU A 23 -6.575 4.098 -11.280 1.00 53.31 H new ATOM 0 HD12 LEU A 23 -6.410 5.124 -12.725 1.00 53.31 H new ATOM 0 HD13 LEU A 23 -7.354 3.618 -12.807 1.00 53.31 H new ATOM 0 HD21 LEU A 23 -5.382 1.945 -11.134 1.00 64.45 H new ATOM 0 HD22 LEU A 23 -6.114 1.381 -12.655 1.00 64.45 H new ATOM 0 HD23 LEU A 23 -4.344 1.398 -12.472 1.00 64.45 H new ATOM 411 N ILE A 24 -2.905 5.524 -15.460 1.00 41.34 N ATOM 412 CA ILE A 24 -1.687 6.285 -15.209 1.00 32.24 C ATOM 413 C ILE A 24 -1.746 7.654 -15.876 1.00 54.45 C ATOM 414 O ILE A 24 -0.989 8.559 -15.526 1.00 53.13 O ATOM 415 CB ILE A 24 -0.440 5.534 -15.712 1.00 53.03 C ATOM 416 CG1 ILE A 24 0.832 6.235 -15.232 1.00 63.33 C ATOM 417 CG2 ILE A 24 -0.458 5.437 -17.231 1.00 3.25 C ATOM 418 CD1 ILE A 24 1.746 5.340 -14.424 1.00 45.44 C ATOM 0 H ILE A 24 -2.910 5.015 -16.344 1.00 41.34 H new ATOM 0 HA ILE A 24 -1.613 6.413 -14.129 1.00 32.24 H new ATOM 0 HB ILE A 24 -0.452 4.524 -15.303 1.00 53.03 H new ATOM 0 HG12 ILE A 24 1.378 6.612 -16.097 1.00 63.33 H new ATOM 0 HG13 ILE A 24 0.555 7.099 -14.628 1.00 63.33 H new ATOM 0 HG21 ILE A 24 0.429 4.904 -17.572 1.00 3.25 H new ATOM 0 HG22 ILE A 24 -1.350 4.899 -17.551 1.00 3.25 H new ATOM 0 HG23 ILE A 24 -0.466 6.439 -17.660 1.00 3.25 H new ATOM 0 HD11 ILE A 24 2.628 5.903 -14.117 1.00 45.44 H new ATOM 0 HD12 ILE A 24 1.217 4.983 -13.540 1.00 45.44 H new ATOM 0 HD13 ILE A 24 2.052 4.489 -15.032 1.00 45.44 H new ATOM 430 N GLN A 25 -2.652 7.799 -16.838 1.00 72.14 N ATOM 431 CA GLN A 25 -2.811 9.059 -17.554 1.00 41.24 C ATOM 432 C GLN A 25 -4.040 9.815 -17.061 1.00 31.25 C ATOM 433 O GLN A 25 -4.204 11.003 -17.338 1.00 1.24 O ATOM 434 CB GLN A 25 -2.924 8.805 -19.058 1.00 72.35 C ATOM 435 CG GLN A 25 -2.365 9.933 -19.910 1.00 62.22 C ATOM 436 CD GLN A 25 -2.817 9.853 -21.355 1.00 33.12 C ATOM 437 OE1 GLN A 25 -3.911 9.369 -21.649 1.00 42.21 O ATOM 438 NE2 GLN A 25 -1.977 10.329 -22.266 1.00 64.50 N ATOM 0 H GLN A 25 -3.287 7.060 -17.139 1.00 72.14 H new ATOM 0 HA GLN A 25 -1.929 9.670 -17.361 1.00 41.24 H new ATOM 0 HB2 GLN A 25 -2.399 7.882 -19.302 1.00 72.35 H new ATOM 0 HB3 GLN A 25 -3.972 8.653 -19.314 1.00 72.35 H new ATOM 0 HG2 GLN A 25 -2.675 10.889 -19.489 1.00 62.22 H new ATOM 0 HG3 GLN A 25 -1.276 9.906 -19.872 1.00 62.22 H new ATOM 0 HE21 GLN A 25 -1.081 10.721 -21.978 1.00 64.50 H new ATOM 0 HE22 GLN A 25 -2.228 10.303 -23.254 1.00 64.50 H new ATOM 447 N PHE A 26 -4.902 9.118 -16.328 1.00 32.32 N ATOM 448 CA PHE A 26 -6.118 9.723 -15.796 1.00 61.42 C ATOM 449 C PHE A 26 -5.785 10.882 -14.861 1.00 62.42 C ATOM 450 O PHE A 26 -6.495 11.886 -14.822 1.00 74.14 O ATOM 451 CB PHE A 26 -6.951 8.676 -15.053 1.00 3.11 C ATOM 452 CG PHE A 26 -8.073 9.265 -14.248 1.00 14.04 C ATOM 453 CD1 PHE A 26 -9.006 10.100 -14.842 1.00 20.04 C ATOM 454 CD2 PHE A 26 -8.196 8.984 -12.896 1.00 41.13 C ATOM 455 CE1 PHE A 26 -10.041 10.643 -14.103 1.00 44.44 C ATOM 456 CE2 PHE A 26 -9.229 9.524 -12.153 1.00 45.12 C ATOM 457 CZ PHE A 26 -10.151 10.356 -12.757 1.00 73.32 C ATOM 0 H PHE A 26 -4.781 8.134 -16.089 1.00 32.32 H new ATOM 0 HA PHE A 26 -6.698 10.111 -16.634 1.00 61.42 H new ATOM 0 HB2 PHE A 26 -7.363 7.972 -15.776 1.00 3.11 H new ATOM 0 HB3 PHE A 26 -6.298 8.107 -14.390 1.00 3.11 H new ATOM 0 HD1 PHE A 26 -8.924 10.329 -15.894 1.00 20.04 H new ATOM 0 HD2 PHE A 26 -7.477 8.336 -12.418 1.00 41.13 H new ATOM 0 HE1 PHE A 26 -10.763 11.291 -14.578 1.00 44.44 H new ATOM 0 HE2 PHE A 26 -9.315 9.295 -11.101 1.00 45.12 H new ATOM 0 HZ PHE A 26 -10.957 10.781 -12.177 1.00 73.32 H new ATOM 467 N SER A 27 -4.699 10.734 -14.109 1.00 32.33 N ATOM 468 CA SER A 27 -4.273 11.765 -13.170 1.00 53.32 C ATOM 469 C SER A 27 -3.645 12.944 -13.907 1.00 54.42 C ATOM 470 O SER A 27 -3.747 14.089 -13.468 1.00 11.32 O ATOM 471 CB SER A 27 -3.276 11.189 -12.164 1.00 24.42 C ATOM 472 OG SER A 27 -2.879 12.168 -11.220 1.00 12.50 O ATOM 0 H SER A 27 -4.098 9.910 -14.132 1.00 32.33 H new ATOM 0 HA SER A 27 -5.154 12.120 -12.635 1.00 53.32 H new ATOM 0 HB2 SER A 27 -3.726 10.342 -11.646 1.00 24.42 H new ATOM 0 HB3 SER A 27 -2.400 10.812 -12.691 1.00 24.42 H new ATOM 0 HG SER A 27 -2.243 11.774 -10.588 1.00 12.50 H new ATOM 478 N GLU A 28 -2.996 12.654 -15.030 1.00 53.45 N ATOM 479 CA GLU A 28 -2.351 13.690 -15.828 1.00 51.43 C ATOM 480 C GLU A 28 -2.212 13.249 -17.283 1.00 3.54 C ATOM 481 O GLU A 28 -2.544 13.996 -18.202 1.00 53.32 O ATOM 482 CB GLU A 28 -0.974 14.026 -15.252 1.00 31.15 C ATOM 483 CG GLU A 28 -0.406 15.341 -15.758 1.00 62.24 C ATOM 484 CD GLU A 28 -1.376 16.495 -15.601 1.00 13.22 C ATOM 485 OE1 GLU A 28 -1.381 17.122 -14.520 1.00 74.14 O ATOM 486 OE2 GLU A 28 -2.131 16.772 -16.557 1.00 25.33 O ATOM 0 H GLU A 28 -2.903 11.711 -15.408 1.00 53.45 H new ATOM 0 HA GLU A 28 -2.978 14.581 -15.795 1.00 51.43 H new ATOM 0 HB2 GLU A 28 -1.044 14.065 -14.165 1.00 31.15 H new ATOM 0 HB3 GLU A 28 -0.281 13.222 -15.498 1.00 31.15 H new ATOM 0 HG2 GLU A 28 0.513 15.568 -15.217 1.00 62.24 H new ATOM 0 HG3 GLU A 28 -0.139 15.236 -16.810 1.00 62.24 H new TER 493 GLU A 28