USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 220 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 15 SER OG : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 98 N PRO A 8 17.058 4.872 -18.920 1.00 0.00 N ATOM 99 CA PRO A 8 15.890 5.680 -19.385 1.00 0.00 C ATOM 100 C PRO A 8 15.255 6.498 -18.261 1.00 0.00 C ATOM 101 O PRO A 8 14.965 5.976 -17.188 1.00 0.00 O ATOM 102 CB PRO A 8 14.897 4.638 -19.912 1.00 0.00 C ATOM 103 CG PRO A 8 15.696 3.405 -20.169 1.00 0.00 C ATOM 104 CD PRO A 8 16.873 3.438 -19.200 1.00 0.00 C ATOM 0 HA PRO A 8 16.191 6.411 -20.135 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.108 4.448 -19.185 1.00 0.00 H new ATOM 0 HB3 PRO A 8 14.412 4.987 -20.824 1.00 0.00 H new ATOM 0 HG2 PRO A 8 15.091 2.512 -20.013 1.00 0.00 H new ATOM 0 HG3 PRO A 8 16.045 3.378 -21.201 1.00 0.00 H new ATOM 0 HD2 PRO A 8 16.658 2.877 -18.290 1.00 0.00 H new ATOM 0 HD3 PRO A 8 17.767 2.998 -19.642 1.00 0.00 H new ATOM 109 N LEU A 9 15.028 7.781 -18.525 1.00 0.00 N ATOM 110 CA LEU A 9 14.408 8.660 -17.537 1.00 0.00 C ATOM 111 C LEU A 9 13.146 8.012 -16.981 1.00 0.00 C ATOM 112 O LEU A 9 12.754 8.255 -15.839 1.00 0.00 O ATOM 113 CB LEU A 9 14.043 9.995 -18.185 1.00 0.00 C ATOM 114 CG LEU A 9 15.300 10.659 -18.752 1.00 0.00 C ATOM 115 CD1 LEU A 9 14.910 11.943 -19.486 1.00 0.00 C ATOM 116 CD2 LEU A 9 16.271 10.997 -17.614 1.00 0.00 C ATOM 0 H LEU A 9 15.262 8.234 -19.409 1.00 0.00 H new ATOM 0 HA LEU A 9 15.116 8.829 -16.726 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.315 9.836 -18.980 1.00 0.00 H new ATOM 0 HB3 LEU A 9 13.575 10.650 -17.450 1.00 0.00 H new ATOM 0 HG LEU A 9 15.786 9.973 -19.446 1.00 0.00 H new ATOM 0 HD11 LEU A 9 15.804 12.417 -19.890 1.00 0.00 H new ATOM 0 HD12 LEU A 9 14.227 11.703 -20.301 1.00 0.00 H new ATOM 0 HD13 LEU A 9 14.421 12.625 -18.791 1.00 0.00 H new ATOM 0 HD21 LEU A 9 17.163 11.469 -18.025 1.00 0.00 H new ATOM 0 HD22 LEU A 9 15.788 11.680 -16.915 1.00 0.00 H new ATOM 0 HD23 LEU A 9 16.552 10.082 -17.092 1.00 0.00 H new ATOM 127 N TRP A 10 12.523 7.182 -17.806 1.00 0.00 N ATOM 128 CA TRP A 10 11.306 6.480 -17.419 1.00 0.00 C ATOM 129 C TRP A 10 11.557 5.583 -16.212 1.00 0.00 C ATOM 130 O TRP A 10 10.645 5.296 -15.441 1.00 0.00 O ATOM 131 CB TRP A 10 10.792 5.650 -18.591 1.00 0.00 C ATOM 132 CG TRP A 10 10.117 6.559 -19.568 1.00 0.00 C ATOM 133 CD1 TRP A 10 10.756 7.344 -20.466 1.00 0.00 C ATOM 134 CD2 TRP A 10 8.692 6.804 -19.751 1.00 0.00 C ATOM 135 NE1 TRP A 10 9.814 8.055 -21.188 1.00 0.00 N ATOM 136 CE2 TRP A 10 8.528 7.756 -20.784 1.00 0.00 C ATOM 137 CE3 TRP A 10 7.539 6.297 -19.126 1.00 0.00 C ATOM 138 CZ2 TRP A 10 7.263 8.191 -21.184 1.00 0.00 C ATOM 139 CZ3 TRP A 10 6.264 6.731 -19.526 1.00 0.00 C ATOM 140 CH2 TRP A 10 6.127 7.677 -20.553 1.00 0.00 C ATOM 0 H TRP A 10 12.842 6.977 -18.753 1.00 0.00 H new ATOM 0 HA TRP A 10 10.553 7.219 -17.144 1.00 0.00 H new ATOM 0 HB2 TRP A 10 11.617 5.125 -19.072 1.00 0.00 H new ATOM 0 HB3 TRP A 10 10.094 4.891 -18.238 1.00 0.00 H new ATOM 0 HD1 TRP A 10 11.826 7.405 -20.598 1.00 0.00 H new ATOM 0 HE1 TRP A 10 10.042 8.719 -21.928 1.00 0.00 H new ATOM 0 HE3 TRP A 10 7.634 5.569 -18.334 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 7.163 8.919 -21.975 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.385 6.334 -19.040 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.144 8.008 -20.856 1.00 0.00 H new ATOM 150 N VAL A 11 12.794 5.130 -16.063 1.00 0.00 N ATOM 151 CA VAL A 11 13.137 4.248 -14.952 1.00 0.00 C ATOM 152 C VAL A 11 12.612 4.833 -13.647 1.00 0.00 C ATOM 153 O VAL A 11 12.157 4.104 -12.766 1.00 0.00 O ATOM 154 CB VAL A 11 14.654 4.072 -14.844 1.00 0.00 C ATOM 155 CG1 VAL A 11 15.221 3.551 -16.163 1.00 0.00 C ATOM 156 CG2 VAL A 11 15.302 5.419 -14.512 1.00 0.00 C ATOM 0 H VAL A 11 13.569 5.354 -16.687 1.00 0.00 H new ATOM 0 HA VAL A 11 12.679 3.276 -15.137 1.00 0.00 H new ATOM 0 HB VAL A 11 14.870 3.352 -14.054 1.00 0.00 H new ATOM 0 HG11 VAL A 11 16.301 3.430 -16.073 1.00 0.00 H new ATOM 0 HG12 VAL A 11 14.767 2.589 -16.399 1.00 0.00 H new ATOM 0 HG13 VAL A 11 15.001 4.262 -16.960 1.00 0.00 H new ATOM 0 HG21 VAL A 11 16.382 5.294 -14.435 1.00 0.00 H new ATOM 0 HG22 VAL A 11 15.075 6.136 -15.301 1.00 0.00 H new ATOM 0 HG23 VAL A 11 14.911 5.787 -13.563 1.00 0.00 H new ATOM 166 N ILE A 12 12.671 6.152 -13.532 1.00 0.00 N ATOM 167 CA ILE A 12 12.191 6.825 -12.330 1.00 0.00 C ATOM 168 C ILE A 12 10.671 6.729 -12.234 1.00 0.00 C ATOM 169 O ILE A 12 10.117 6.501 -11.159 1.00 0.00 O ATOM 170 CB ILE A 12 12.601 8.298 -12.356 1.00 0.00 C ATOM 171 CG1 ILE A 12 14.121 8.411 -12.203 1.00 0.00 C ATOM 172 CG2 ILE A 12 11.920 9.036 -11.203 1.00 0.00 C ATOM 173 CD1 ILE A 12 14.605 9.697 -12.873 1.00 0.00 C ATOM 0 H ILE A 12 13.043 6.775 -14.249 1.00 0.00 H new ATOM 0 HA ILE A 12 12.635 6.336 -11.463 1.00 0.00 H new ATOM 0 HB ILE A 12 12.297 8.741 -13.305 1.00 0.00 H new ATOM 0 HG12 ILE A 12 14.392 8.414 -11.147 1.00 0.00 H new ATOM 0 HG13 ILE A 12 14.608 7.547 -12.655 1.00 0.00 H new ATOM 0 HG21 ILE A 12 12.212 10.086 -11.220 1.00 0.00 H new ATOM 0 HG22 ILE A 12 10.838 8.958 -11.310 1.00 0.00 H new ATOM 0 HG23 ILE A 12 12.224 8.591 -10.256 1.00 0.00 H new ATOM 0 HD11 ILE A 12 15.687 9.779 -12.765 1.00 0.00 H new ATOM 0 HD12 ILE A 12 14.347 9.675 -13.932 1.00 0.00 H new ATOM 0 HD13 ILE A 12 14.127 10.555 -12.401 1.00 0.00 H new ATOM 184 N LEU A 13 10.008 6.889 -13.375 1.00 0.00 N ATOM 185 CA LEU A 13 8.553 6.800 -13.400 1.00 0.00 C ATOM 186 C LEU A 13 8.136 5.344 -13.251 1.00 0.00 C ATOM 187 O LEU A 13 7.364 4.992 -12.361 1.00 0.00 O ATOM 188 CB LEU A 13 8.014 7.357 -14.723 1.00 0.00 C ATOM 189 CG LEU A 13 7.389 8.740 -14.501 1.00 0.00 C ATOM 190 CD1 LEU A 13 6.125 8.611 -13.646 1.00 0.00 C ATOM 191 CD2 LEU A 13 8.395 9.653 -13.791 1.00 0.00 C ATOM 0 H LEU A 13 10.444 7.077 -14.277 1.00 0.00 H new ATOM 0 HA LEU A 13 8.143 7.386 -12.577 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.821 7.428 -15.452 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.270 6.676 -15.136 1.00 0.00 H new ATOM 0 HG LEU A 13 7.126 9.170 -15.467 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.687 9.597 -13.493 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.405 7.970 -14.155 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.382 8.174 -12.681 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.948 10.635 -13.635 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.663 9.219 -12.828 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.290 9.755 -14.405 1.00 0.00 H new ATOM 202 N LEU A 14 8.654 4.509 -14.145 1.00 0.00 N ATOM 203 CA LEU A 14 8.337 3.089 -14.140 1.00 0.00 C ATOM 204 C LEU A 14 8.684 2.459 -12.802 1.00 0.00 C ATOM 205 O LEU A 14 7.990 1.554 -12.342 1.00 0.00 O ATOM 206 CB LEU A 14 9.098 2.375 -15.260 1.00 0.00 C ATOM 207 CG LEU A 14 8.125 2.002 -16.381 1.00 0.00 C ATOM 208 CD1 LEU A 14 7.431 3.263 -16.896 1.00 0.00 C ATOM 209 CD2 LEU A 14 8.897 1.344 -17.529 1.00 0.00 C ATOM 0 H LEU A 14 9.297 4.794 -14.884 1.00 0.00 H new ATOM 0 HA LEU A 14 7.265 2.981 -14.306 1.00 0.00 H new ATOM 0 HB2 LEU A 14 9.886 3.021 -15.648 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.582 1.479 -14.871 1.00 0.00 H new ATOM 0 HG LEU A 14 7.379 1.307 -15.996 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.738 2.997 -17.694 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.882 3.735 -16.081 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.178 3.958 -17.280 1.00 0.00 H new ATOM 0 HD21 LEU A 14 8.205 1.078 -18.328 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.643 2.040 -17.912 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.394 0.445 -17.165 1.00 0.00 H new ATOM 220 N SER A 15 9.742 2.945 -12.161 1.00 0.00 N ATOM 221 CA SER A 15 10.100 2.388 -10.863 1.00 0.00 C ATOM 222 C SER A 15 9.166 2.977 -9.828 1.00 0.00 C ATOM 223 O SER A 15 8.466 2.255 -9.119 1.00 0.00 O ATOM 224 CB SER A 15 11.550 2.721 -10.510 1.00 0.00 C ATOM 225 OG SER A 15 11.865 2.156 -9.244 1.00 0.00 O ATOM 0 H SER A 15 10.345 3.694 -12.502 1.00 0.00 H new ATOM 0 HA SER A 15 10.006 1.302 -10.889 1.00 0.00 H new ATOM 0 HB2 SER A 15 12.222 2.329 -11.274 1.00 0.00 H new ATOM 0 HB3 SER A 15 11.692 3.801 -10.485 1.00 0.00 H new ATOM 0 HG SER A 15 12.794 2.366 -9.014 1.00 0.00 H new ATOM 230 N ALA A 16 9.179 4.299 -9.736 1.00 0.00 N ATOM 231 CA ALA A 16 8.346 4.979 -8.764 1.00 0.00 C ATOM 232 C ALA A 16 6.938 4.412 -8.815 1.00 0.00 C ATOM 233 O ALA A 16 6.303 4.232 -7.780 1.00 0.00 O ATOM 234 CB ALA A 16 8.312 6.480 -9.061 1.00 0.00 C ATOM 0 H ALA A 16 9.751 4.913 -10.316 1.00 0.00 H new ATOM 0 HA ALA A 16 8.761 4.826 -7.768 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.684 6.982 -8.325 1.00 0.00 H new ATOM 0 HB2 ALA A 16 9.323 6.884 -9.011 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.905 6.644 -10.059 1.00 0.00 H new ATOM 240 N PHE A 17 6.456 4.114 -10.017 1.00 0.00 N ATOM 241 CA PHE A 17 5.119 3.550 -10.161 1.00 0.00 C ATOM 242 C PHE A 17 5.098 2.112 -9.664 1.00 0.00 C ATOM 243 O PHE A 17 4.135 1.674 -9.033 1.00 0.00 O ATOM 244 CB PHE A 17 4.679 3.584 -11.626 1.00 0.00 C ATOM 245 CG PHE A 17 3.926 4.865 -11.903 1.00 0.00 C ATOM 246 CD1 PHE A 17 4.532 6.101 -11.651 1.00 0.00 C ATOM 247 CD2 PHE A 17 2.623 4.814 -12.414 1.00 0.00 C ATOM 248 CE1 PHE A 17 3.834 7.288 -11.910 1.00 0.00 C ATOM 249 CE2 PHE A 17 1.927 6.000 -12.673 1.00 0.00 C ATOM 250 CZ PHE A 17 2.532 7.238 -12.421 1.00 0.00 C ATOM 0 H PHE A 17 6.961 4.251 -10.892 1.00 0.00 H new ATOM 0 HA PHE A 17 4.430 4.150 -9.566 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.549 3.514 -12.279 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.046 2.724 -11.846 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.537 6.140 -11.257 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.156 3.860 -12.608 1.00 0.00 H new ATOM 0 HE1 PHE A 17 4.301 8.242 -11.715 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.922 5.961 -13.068 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.994 8.153 -12.621 1.00 0.00 H new ATOM 259 N ALA A 18 6.167 1.376 -9.954 1.00 0.00 N ATOM 260 CA ALA A 18 6.259 -0.016 -9.533 1.00 0.00 C ATOM 261 C ALA A 18 6.282 -0.115 -8.011 1.00 0.00 C ATOM 262 O ALA A 18 5.503 -0.861 -7.420 1.00 0.00 O ATOM 263 CB ALA A 18 7.528 -0.652 -10.105 1.00 0.00 C ATOM 0 H ALA A 18 6.975 1.718 -10.475 1.00 0.00 H new ATOM 0 HA ALA A 18 5.384 -0.548 -9.908 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.589 -1.692 -9.786 1.00 0.00 H new ATOM 0 HB2 ALA A 18 7.498 -0.608 -11.194 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.402 -0.109 -9.744 1.00 0.00 H new ATOM 269 N GLY A 19 7.184 0.633 -7.384 1.00 0.00 N ATOM 270 CA GLY A 19 7.301 0.612 -5.932 1.00 0.00 C ATOM 271 C GLY A 19 6.045 1.159 -5.263 1.00 0.00 C ATOM 272 O GLY A 19 5.681 0.728 -4.169 1.00 0.00 O ATOM 0 H GLY A 19 7.840 1.256 -7.855 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.479 -0.409 -5.595 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.164 1.203 -5.627 1.00 0.00 H new ATOM 276 N LEU A 20 5.384 2.109 -5.918 1.00 0.00 N ATOM 277 CA LEU A 20 4.170 2.695 -5.355 1.00 0.00 C ATOM 278 C LEU A 20 3.171 1.602 -4.982 1.00 0.00 C ATOM 279 O LEU A 20 2.496 1.682 -3.956 1.00 0.00 O ATOM 280 CB LEU A 20 3.520 3.647 -6.364 1.00 0.00 C ATOM 281 CG LEU A 20 2.390 4.422 -5.684 1.00 0.00 C ATOM 282 CD1 LEU A 20 2.808 5.882 -5.514 1.00 0.00 C ATOM 283 CD2 LEU A 20 1.132 4.351 -6.553 1.00 0.00 C ATOM 0 H LEU A 20 5.662 2.485 -6.824 1.00 0.00 H new ATOM 0 HA LEU A 20 4.447 3.250 -4.459 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.264 4.340 -6.757 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.130 3.084 -7.211 1.00 0.00 H new ATOM 0 HG LEU A 20 2.184 3.986 -4.707 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.004 6.437 -5.030 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.707 5.934 -4.899 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.012 6.318 -6.492 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.325 4.903 -6.071 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.339 4.790 -7.529 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.835 3.310 -6.679 1.00 0.00 H new ATOM 294 N LEU A 21 3.060 0.607 -5.850 1.00 0.00 N ATOM 295 CA LEU A 21 2.114 -0.487 -5.651 1.00 0.00 C ATOM 296 C LEU A 21 2.345 -1.180 -4.321 1.00 0.00 C ATOM 297 O LEU A 21 1.403 -1.404 -3.562 1.00 0.00 O ATOM 298 CB LEU A 21 2.250 -1.502 -6.787 1.00 0.00 C ATOM 299 CG LEU A 21 1.125 -1.293 -7.803 1.00 0.00 C ATOM 300 CD1 LEU A 21 1.116 0.166 -8.268 1.00 0.00 C ATOM 301 CD2 LEU A 21 1.353 -2.208 -9.008 1.00 0.00 C ATOM 0 H LEU A 21 3.615 0.533 -6.703 1.00 0.00 H new ATOM 0 HA LEU A 21 1.108 -0.067 -5.648 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.219 -1.389 -7.274 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.210 -2.516 -6.389 1.00 0.00 H new ATOM 0 HG LEU A 21 0.168 -1.531 -7.338 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.314 0.312 -8.992 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.955 0.820 -7.411 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.072 0.406 -8.733 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.553 -2.061 -9.733 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.310 -1.969 -9.471 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.359 -3.247 -8.680 1.00 0.00 H new ATOM 312 N LEU A 22 3.596 -1.510 -4.030 1.00 0.00 N ATOM 313 CA LEU A 22 3.905 -2.165 -2.771 1.00 0.00 C ATOM 314 C LEU A 22 3.810 -1.149 -1.644 1.00 0.00 C ATOM 315 O LEU A 22 3.191 -1.403 -0.611 1.00 0.00 O ATOM 316 CB LEU A 22 5.314 -2.762 -2.818 1.00 0.00 C ATOM 317 CG LEU A 22 5.382 -4.002 -1.923 1.00 0.00 C ATOM 318 CD1 LEU A 22 4.958 -5.237 -2.723 1.00 0.00 C ATOM 319 CD2 LEU A 22 6.817 -4.191 -1.427 1.00 0.00 C ATOM 0 H LEU A 22 4.398 -1.338 -4.637 1.00 0.00 H new ATOM 0 HA LEU A 22 3.192 -2.971 -2.598 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.572 -3.028 -3.843 1.00 0.00 H new ATOM 0 HB3 LEU A 22 6.043 -2.023 -2.487 1.00 0.00 H new ATOM 0 HG LEU A 22 4.712 -3.872 -1.073 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.007 -6.119 -2.084 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.937 -5.105 -3.082 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.628 -5.367 -3.573 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.868 -5.073 -0.789 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.483 -4.321 -2.280 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.124 -3.314 -0.858 1.00 0.00 H new ATOM 330 N LEU A 23 4.444 -0.003 -1.850 1.00 0.00 N ATOM 331 CA LEU A 23 4.445 1.051 -0.839 1.00 0.00 C ATOM 332 C LEU A 23 3.018 1.361 -0.394 1.00 0.00 C ATOM 333 O LEU A 23 2.764 1.627 0.779 1.00 0.00 O ATOM 334 CB LEU A 23 5.135 2.305 -1.410 1.00 0.00 C ATOM 335 CG LEU A 23 5.171 3.476 -0.398 1.00 0.00 C ATOM 336 CD1 LEU A 23 3.795 4.143 -0.264 1.00 0.00 C ATOM 337 CD2 LEU A 23 5.635 2.986 0.980 1.00 0.00 C ATOM 0 H LEU A 23 4.961 0.222 -2.700 1.00 0.00 H new ATOM 0 HA LEU A 23 4.999 0.716 0.038 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.154 2.053 -1.705 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.612 2.624 -2.312 1.00 0.00 H new ATOM 0 HG LEU A 23 5.879 4.212 -0.779 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.855 4.961 0.454 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.484 4.533 -1.233 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.067 3.409 0.082 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.654 3.824 1.677 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.946 2.225 1.346 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.635 2.561 0.897 1.00 0.00 H new ATOM 348 N MET A 24 2.082 1.268 -1.329 1.00 0.00 N ATOM 349 CA MET A 24 0.682 1.498 -0.988 1.00 0.00 C ATOM 350 C MET A 24 0.132 0.281 -0.246 1.00 0.00 C ATOM 351 O MET A 24 -0.455 0.400 0.829 1.00 0.00 O ATOM 352 CB MET A 24 -0.136 1.744 -2.257 1.00 0.00 C ATOM 353 CG MET A 24 -1.604 1.959 -1.886 1.00 0.00 C ATOM 354 SD MET A 24 -2.266 3.358 -2.823 1.00 0.00 S ATOM 355 CE MET A 24 -3.828 2.584 -3.311 1.00 0.00 C ATOM 0 H MET A 24 2.258 1.041 -2.308 1.00 0.00 H new ATOM 0 HA MET A 24 0.610 2.377 -0.348 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.248 2.616 -2.786 1.00 0.00 H new ATOM 0 HB3 MET A 24 -0.042 0.894 -2.933 1.00 0.00 H new ATOM 0 HG2 MET A 24 -2.180 1.059 -2.101 1.00 0.00 H new ATOM 0 HG3 MET A 24 -1.696 2.148 -0.816 1.00 0.00 H new ATOM 0 HE1 MET A 24 -4.409 3.284 -3.911 1.00 0.00 H new ATOM 0 HE2 MET A 24 -3.623 1.688 -3.897 1.00 0.00 H new ATOM 0 HE3 MET A 24 -4.394 2.313 -2.420 1.00 0.00 H new ATOM 363 N LEU A 25 0.296 -0.882 -0.867 1.00 0.00 N ATOM 364 CA LEU A 25 -0.219 -2.130 -0.310 1.00 0.00 C ATOM 365 C LEU A 25 0.203 -2.319 1.144 1.00 0.00 C ATOM 366 O LEU A 25 -0.561 -2.858 1.941 1.00 0.00 O ATOM 367 CB LEU A 25 0.266 -3.320 -1.139 1.00 0.00 C ATOM 368 CG LEU A 25 -0.927 -3.982 -1.832 1.00 0.00 C ATOM 369 CD1 LEU A 25 -1.575 -2.986 -2.796 1.00 0.00 C ATOM 370 CD2 LEU A 25 -0.447 -5.206 -2.614 1.00 0.00 C ATOM 0 H LEU A 25 0.782 -0.988 -1.758 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.307 -2.075 -0.344 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.992 -2.988 -1.881 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.773 -4.041 -0.497 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.656 -4.290 -1.083 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.425 -3.458 -3.290 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.917 -2.112 -2.241 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.846 -2.678 -3.545 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.296 -5.678 -3.108 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.282 -4.896 -3.363 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.016 -5.917 -1.929 1.00 0.00 H new ATOM 381 N LEU A 26 1.402 -1.875 1.501 1.00 0.00 N ATOM 382 CA LEU A 26 1.846 -2.021 2.883 1.00 0.00 C ATOM 383 C LEU A 26 0.965 -1.146 3.773 1.00 0.00 C ATOM 384 O LEU A 26 0.426 -1.600 4.781 1.00 0.00 O ATOM 385 CB LEU A 26 3.327 -1.610 3.002 1.00 0.00 C ATOM 386 CG LEU A 26 3.821 -1.650 4.469 1.00 0.00 C ATOM 387 CD1 LEU A 26 3.275 -0.464 5.277 1.00 0.00 C ATOM 388 CD2 LEU A 26 3.384 -2.957 5.140 1.00 0.00 C ATOM 0 H LEU A 26 2.068 -1.423 0.874 1.00 0.00 H new ATOM 0 HA LEU A 26 1.758 -3.060 3.201 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.939 -2.277 2.395 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.458 -0.605 2.602 1.00 0.00 H new ATOM 0 HG LEU A 26 4.909 -1.588 4.450 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.641 -0.523 6.302 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.610 0.469 4.825 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.185 -0.496 5.278 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.738 -2.973 6.171 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.296 -3.026 5.128 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.807 -3.803 4.598 1.00 0.00 H new ATOM 399 N ILE A 27 0.834 0.112 3.376 1.00 0.00 N ATOM 400 CA ILE A 27 0.027 1.077 4.115 1.00 0.00 C ATOM 401 C ILE A 27 -1.416 0.600 4.227 1.00 0.00 C ATOM 402 O ILE A 27 -2.017 0.659 5.299 1.00 0.00 O ATOM 403 CB ILE A 27 0.059 2.430 3.406 1.00 0.00 C ATOM 404 CG1 ILE A 27 1.395 3.122 3.698 1.00 0.00 C ATOM 405 CG2 ILE A 27 -1.092 3.299 3.914 1.00 0.00 C ATOM 406 CD1 ILE A 27 1.561 4.343 2.787 1.00 0.00 C ATOM 0 H ILE A 27 1.279 0.492 2.540 1.00 0.00 H new ATOM 0 HA ILE A 27 0.444 1.176 5.117 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.048 2.284 2.331 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.434 3.429 4.743 1.00 0.00 H new ATOM 0 HG13 ILE A 27 2.218 2.425 3.540 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.070 4.264 3.408 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.041 2.803 3.708 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -0.987 3.450 4.988 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.513 4.830 3.000 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.542 4.025 1.745 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.746 5.045 2.967 1.00 0.00 H new ATOM 417 N LEU A 28 -1.959 0.105 3.120 1.00 0.00 N ATOM 418 CA LEU A 28 -3.324 -0.402 3.130 1.00 0.00 C ATOM 419 C LEU A 28 -3.366 -1.703 3.923 1.00 0.00 C ATOM 420 O LEU A 28 -4.259 -1.920 4.741 1.00 0.00 O ATOM 421 CB LEU A 28 -3.823 -0.634 1.697 1.00 0.00 C ATOM 422 CG LEU A 28 -4.763 0.503 1.279 1.00 0.00 C ATOM 423 CD1 LEU A 28 -6.057 0.446 2.098 1.00 0.00 C ATOM 424 CD2 LEU A 28 -4.070 1.848 1.515 1.00 0.00 C ATOM 0 H LEU A 28 -1.484 0.045 2.219 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.978 0.332 3.600 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.976 -0.687 1.012 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.344 -1.589 1.635 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.006 0.393 0.222 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.717 1.258 1.793 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.554 -0.509 1.927 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.822 0.548 3.157 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.737 2.658 1.218 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.823 1.950 2.572 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.156 1.895 0.923 1.00 0.00 H new ATOM 435 N ALA A 29 -2.392 -2.571 3.658 1.00 0.00 N ATOM 436 CA ALA A 29 -2.332 -3.854 4.341 1.00 0.00 C ATOM 437 C ALA A 29 -2.408 -3.644 5.847 1.00 0.00 C ATOM 438 O ALA A 29 -3.209 -4.284 6.525 1.00 0.00 O ATOM 439 CB ALA A 29 -1.036 -4.584 3.991 1.00 0.00 C ATOM 0 H ALA A 29 -1.644 -2.410 2.984 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.178 -4.460 4.016 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.006 -5.542 4.510 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -0.993 -4.753 2.915 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.183 -3.979 4.298 1.00 0.00 H new ATOM 445 N LEU A 30 -1.589 -2.734 6.372 1.00 0.00 N ATOM 446 CA LEU A 30 -1.610 -2.463 7.807 1.00 0.00 C ATOM 447 C LEU A 30 -3.033 -2.136 8.251 1.00 0.00 C ATOM 448 O LEU A 30 -3.538 -2.687 9.227 1.00 0.00 O ATOM 449 CB LEU A 30 -0.686 -1.280 8.129 1.00 0.00 C ATOM 450 CG LEU A 30 0.370 -1.687 9.166 1.00 0.00 C ATOM 451 CD1 LEU A 30 -0.317 -2.173 10.443 1.00 0.00 C ATOM 452 CD2 LEU A 30 1.247 -2.806 8.595 1.00 0.00 C ATOM 0 H LEU A 30 -0.917 -2.183 5.838 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.260 -3.347 8.340 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.196 -0.936 7.218 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.274 -0.445 8.509 1.00 0.00 H new ATOM 0 HG LEU A 30 0.993 -0.824 9.401 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.438 -2.460 11.175 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -0.933 -1.372 10.852 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.946 -3.033 10.213 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.996 -3.094 9.333 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.625 -3.668 8.354 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.744 -2.453 7.691 1.00 0.00 H new ATOM 463 N TRP A 31 -3.647 -1.199 7.543 1.00 0.00 N ATOM 464 CA TRP A 31 -4.994 -0.757 7.890 1.00 0.00 C ATOM 465 C TRP A 31 -5.900 -1.961 8.159 1.00 0.00 C ATOM 466 O TRP A 31 -6.615 -1.988 9.160 1.00 0.00 O ATOM 467 CB TRP A 31 -5.584 0.090 6.760 1.00 0.00 C ATOM 468 CG TRP A 31 -6.776 0.832 7.276 1.00 0.00 C ATOM 469 CD1 TRP A 31 -8.011 0.301 7.434 1.00 0.00 C ATOM 470 CD2 TRP A 31 -6.868 2.218 7.713 1.00 0.00 C ATOM 471 NE1 TRP A 31 -8.855 1.274 7.939 1.00 0.00 N ATOM 472 CE2 TRP A 31 -8.196 2.474 8.127 1.00 0.00 C ATOM 473 CE3 TRP A 31 -5.936 3.270 7.788 1.00 0.00 C ATOM 474 CZ2 TRP A 31 -8.587 3.727 8.600 1.00 0.00 C ATOM 475 CZ3 TRP A 31 -6.326 4.533 8.263 1.00 0.00 C ATOM 476 CH2 TRP A 31 -7.649 4.760 8.667 1.00 0.00 C ATOM 0 H TRP A 31 -3.241 -0.733 6.732 1.00 0.00 H new ATOM 0 HA TRP A 31 -4.932 -0.151 8.794 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -4.838 0.791 6.386 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -5.871 -0.547 5.923 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -8.292 -0.716 7.204 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -9.842 1.124 8.147 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -4.915 3.105 7.478 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -9.607 3.897 8.912 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -5.603 5.333 8.317 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -7.943 5.734 9.030 1.00 0.00 H new ATOM 486 N LYS A 32 -5.860 -2.962 7.285 1.00 0.00 N ATOM 487 CA LYS A 32 -6.677 -4.155 7.485 1.00 0.00 C ATOM 488 C LYS A 32 -6.291 -4.823 8.804 1.00 0.00 C ATOM 489 O LYS A 32 -7.149 -5.236 9.584 1.00 0.00 O ATOM 490 CB LYS A 32 -6.471 -5.139 6.330 1.00 0.00 C ATOM 491 CG LYS A 32 -7.490 -4.857 5.223 1.00 0.00 C ATOM 492 CD LYS A 32 -7.306 -3.427 4.709 1.00 0.00 C ATOM 493 CE LYS A 32 -7.810 -3.330 3.268 1.00 0.00 C ATOM 494 NZ LYS A 32 -6.716 -3.718 2.333 1.00 0.00 N ATOM 0 H LYS A 32 -5.281 -2.973 6.445 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.727 -3.864 7.516 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -5.458 -5.047 5.937 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.582 -6.163 6.688 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -7.361 -5.567 4.406 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.503 -4.990 5.604 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -7.852 -2.729 5.343 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -6.254 -3.145 4.757 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -8.672 -3.983 3.128 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -8.142 -2.314 3.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -7.057 -3.652 1.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -5.906 -3.078 2.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -6.420 -4.695 2.532 1.00 0.00 H new ATOM 504 N ILE A 33 -4.986 -4.905 9.042 1.00 0.00 N ATOM 505 CA ILE A 33 -4.477 -5.505 10.271 1.00 0.00 C ATOM 506 C ILE A 33 -4.611 -4.517 11.424 1.00 0.00 C ATOM 507 O ILE A 33 -4.424 -4.871 12.588 1.00 0.00 O ATOM 508 CB ILE A 33 -3.005 -5.907 10.103 1.00 0.00 C ATOM 509 CG1 ILE A 33 -2.828 -6.737 8.823 1.00 0.00 C ATOM 510 CG2 ILE A 33 -2.554 -6.733 11.312 1.00 0.00 C ATOM 511 CD1 ILE A 33 -3.840 -7.886 8.790 1.00 0.00 C ATOM 0 H ILE A 33 -4.265 -4.566 8.405 1.00 0.00 H new ATOM 0 HA ILE A 33 -5.062 -6.398 10.490 1.00 0.00 H new ATOM 0 HB ILE A 33 -2.399 -5.004 10.031 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.961 -6.101 7.948 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -1.814 -7.135 8.777 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.509 -7.017 11.189 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -2.665 -6.140 12.220 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -3.167 -7.631 11.388 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.703 -8.466 7.877 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.687 -8.531 9.656 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -4.852 -7.481 8.814 1.00 0.00 H new ATOM 522 N GLY A 34 -4.945 -3.273 11.091 1.00 0.00 N ATOM 523 CA GLY A 34 -5.111 -2.235 12.101 1.00 0.00 C ATOM 524 C GLY A 34 -6.579 -2.065 12.458 1.00 0.00 C ATOM 525 O GLY A 34 -7.004 -2.397 13.562 1.00 0.00 O ATOM 0 H GLY A 34 -5.105 -2.961 10.133 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -4.542 -2.494 12.994 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -4.710 -1.292 11.730 1.00 0.00 H new