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 83:sc= 0.673 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 19.120 3.992 -17.073 1.00 0.00 N ATOM 99 CA PRO A 8 18.302 5.032 -17.766 1.00 0.00 C ATOM 100 C PRO A 8 17.228 5.628 -16.856 1.00 0.00 C ATOM 101 O PRO A 8 16.707 4.957 -15.965 1.00 0.00 O ATOM 102 CB PRO A 8 17.668 4.280 -18.937 1.00 0.00 C ATOM 103 CG PRO A 8 18.588 3.145 -19.225 1.00 0.00 C ATOM 104 CD PRO A 8 19.264 2.779 -17.904 1.00 0.00 C ATOM 0 HA PRO A 8 18.909 5.882 -18.079 1.00 0.00 H new ATOM 0 HB2 PRO A 8 16.671 3.922 -18.680 1.00 0.00 H new ATOM 0 HB3 PRO A 8 17.559 4.928 -19.807 1.00 0.00 H new ATOM 0 HG2 PRO A 8 18.038 2.294 -19.627 1.00 0.00 H new ATOM 0 HG3 PRO A 8 19.329 3.428 -19.973 1.00 0.00 H new ATOM 0 HD2 PRO A 8 18.786 1.918 -17.437 1.00 0.00 H new ATOM 0 HD3 PRO A 8 20.312 2.520 -18.052 1.00 0.00 H new ATOM 109 N LEU A 9 16.914 6.897 -17.090 1.00 0.00 N ATOM 110 CA LEU A 9 15.913 7.606 -16.296 1.00 0.00 C ATOM 111 C LEU A 9 14.542 6.943 -16.397 1.00 0.00 C ATOM 112 O LEU A 9 13.734 7.033 -15.473 1.00 0.00 O ATOM 113 CB LEU A 9 15.800 9.047 -16.778 1.00 0.00 C ATOM 114 CG LEU A 9 17.180 9.710 -16.749 1.00 0.00 C ATOM 115 CD1 LEU A 9 17.523 10.239 -18.143 1.00 0.00 C ATOM 116 CD2 LEU A 9 17.163 10.871 -15.752 1.00 0.00 C ATOM 0 H LEU A 9 17.340 7.460 -17.827 1.00 0.00 H new ATOM 0 HA LEU A 9 16.236 7.577 -15.255 1.00 0.00 H new ATOM 0 HB2 LEU A 9 15.395 9.072 -17.790 1.00 0.00 H new ATOM 0 HB3 LEU A 9 15.107 9.600 -16.144 1.00 0.00 H new ATOM 0 HG LEU A 9 17.929 8.979 -16.446 1.00 0.00 H new ATOM 0 HD11 LEU A 9 18.505 10.711 -18.122 1.00 0.00 H new ATOM 0 HD12 LEU A 9 17.533 9.412 -18.854 1.00 0.00 H new ATOM 0 HD13 LEU A 9 16.775 10.971 -18.448 1.00 0.00 H new ATOM 0 HD21 LEU A 9 18.144 11.345 -15.729 1.00 0.00 H new ATOM 0 HD22 LEU A 9 16.414 11.602 -16.057 1.00 0.00 H new ATOM 0 HD23 LEU A 9 16.919 10.494 -14.759 1.00 0.00 H new ATOM 127 N TRP A 10 14.273 6.295 -17.522 1.00 0.00 N ATOM 128 CA TRP A 10 12.982 5.646 -17.721 1.00 0.00 C ATOM 129 C TRP A 10 12.688 4.684 -16.578 1.00 0.00 C ATOM 130 O TRP A 10 11.553 4.583 -16.112 1.00 0.00 O ATOM 131 CB TRP A 10 12.994 4.870 -19.036 1.00 0.00 C ATOM 132 CG TRP A 10 12.424 5.716 -20.131 1.00 0.00 C ATOM 133 CD1 TRP A 10 13.131 6.587 -20.888 1.00 0.00 C ATOM 134 CD2 TRP A 10 11.050 5.780 -20.609 1.00 0.00 C ATOM 135 NE1 TRP A 10 12.277 7.181 -21.799 1.00 0.00 N ATOM 136 CE2 TRP A 10 10.983 6.716 -21.666 1.00 0.00 C ATOM 137 CE3 TRP A 10 9.865 5.122 -20.231 1.00 0.00 C ATOM 138 CZ2 TRP A 10 9.785 6.992 -22.325 1.00 0.00 C ATOM 139 CZ3 TRP A 10 8.657 5.396 -20.892 1.00 0.00 C ATOM 140 CH2 TRP A 10 8.617 6.330 -21.938 1.00 0.00 C ATOM 0 H TRP A 10 14.922 6.204 -18.303 1.00 0.00 H new ATOM 0 HA TRP A 10 12.209 6.414 -17.750 1.00 0.00 H new ATOM 0 HB2 TRP A 10 14.013 4.575 -19.285 1.00 0.00 H new ATOM 0 HB3 TRP A 10 12.413 3.953 -18.933 1.00 0.00 H new ATOM 0 HD1 TRP A 10 14.189 6.786 -20.796 1.00 0.00 H new ATOM 0 HE1 TRP A 10 12.567 7.877 -22.485 1.00 0.00 H new ATOM 0 HE3 TRP A 10 9.885 4.401 -19.427 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 9.760 7.713 -23.129 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 7.754 4.885 -20.594 1.00 0.00 H new ATOM 0 HH2 TRP A 10 7.685 6.537 -22.443 1.00 0.00 H new ATOM 150 N VAL A 11 13.715 3.975 -16.137 1.00 0.00 N ATOM 151 CA VAL A 11 13.559 3.012 -15.051 1.00 0.00 C ATOM 152 C VAL A 11 12.944 3.676 -13.822 1.00 0.00 C ATOM 153 O VAL A 11 12.130 3.076 -13.120 1.00 0.00 O ATOM 154 CB VAL A 11 14.922 2.418 -14.686 1.00 0.00 C ATOM 155 CG1 VAL A 11 14.810 1.652 -13.366 1.00 0.00 C ATOM 156 CG2 VAL A 11 15.374 1.463 -15.794 1.00 0.00 C ATOM 0 H VAL A 11 14.662 4.045 -16.510 1.00 0.00 H new ATOM 0 HA VAL A 11 12.892 2.218 -15.388 1.00 0.00 H new ATOM 0 HB VAL A 11 15.651 3.221 -14.577 1.00 0.00 H new ATOM 0 HG11 VAL A 11 15.781 1.229 -13.107 1.00 0.00 H new ATOM 0 HG12 VAL A 11 14.488 2.332 -12.577 1.00 0.00 H new ATOM 0 HG13 VAL A 11 14.081 0.848 -13.472 1.00 0.00 H new ATOM 0 HG21 VAL A 11 16.344 1.039 -15.536 1.00 0.00 H new ATOM 0 HG22 VAL A 11 14.645 0.660 -15.902 1.00 0.00 H new ATOM 0 HG23 VAL A 11 15.455 2.009 -16.734 1.00 0.00 H new ATOM 166 N ILE A 12 13.350 4.912 -13.567 1.00 0.00 N ATOM 167 CA ILE A 12 12.853 5.662 -12.412 1.00 0.00 C ATOM 168 C ILE A 12 11.364 5.983 -12.536 1.00 0.00 C ATOM 169 O ILE A 12 10.633 5.968 -11.548 1.00 0.00 O ATOM 170 CB ILE A 12 13.633 6.967 -12.253 1.00 0.00 C ATOM 171 CG1 ILE A 12 15.086 6.652 -11.883 1.00 0.00 C ATOM 172 CG2 ILE A 12 12.997 7.805 -11.141 1.00 0.00 C ATOM 173 CD1 ILE A 12 15.927 7.926 -11.986 1.00 0.00 C ATOM 0 H ILE A 12 14.022 5.420 -14.142 1.00 0.00 H new ATOM 0 HA ILE A 12 12.996 5.031 -11.535 1.00 0.00 H new ATOM 0 HB ILE A 12 13.608 7.522 -13.191 1.00 0.00 H new ATOM 0 HG12 ILE A 12 15.136 6.252 -10.870 1.00 0.00 H new ATOM 0 HG13 ILE A 12 15.484 5.886 -12.549 1.00 0.00 H new ATOM 0 HG21 ILE A 12 13.551 8.736 -11.025 1.00 0.00 H new ATOM 0 HG22 ILE A 12 11.962 8.028 -11.400 1.00 0.00 H new ATOM 0 HG23 ILE A 12 13.024 7.248 -10.205 1.00 0.00 H new ATOM 0 HD11 ILE A 12 16.961 7.702 -11.723 1.00 0.00 H new ATOM 0 HD12 ILE A 12 15.887 8.307 -13.006 1.00 0.00 H new ATOM 0 HD13 ILE A 12 15.533 8.678 -11.302 1.00 0.00 H new ATOM 184 N LEU A 13 10.927 6.300 -13.746 1.00 0.00 N ATOM 185 CA LEU A 13 9.529 6.651 -13.972 1.00 0.00 C ATOM 186 C LEU A 13 8.624 5.498 -13.576 1.00 0.00 C ATOM 187 O LEU A 13 7.646 5.682 -12.852 1.00 0.00 O ATOM 188 CB LEU A 13 9.303 7.003 -15.443 1.00 0.00 C ATOM 189 CG LEU A 13 8.685 8.399 -15.548 1.00 0.00 C ATOM 190 CD1 LEU A 13 9.717 9.449 -15.130 1.00 0.00 C ATOM 191 CD2 LEU A 13 8.260 8.654 -16.993 1.00 0.00 C ATOM 0 H LEU A 13 11.513 6.322 -14.581 1.00 0.00 H new ATOM 0 HA LEU A 13 9.288 7.518 -13.357 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.249 6.971 -15.984 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.646 6.267 -15.906 1.00 0.00 H new ATOM 0 HG LEU A 13 7.817 8.463 -14.892 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.276 10.443 -15.205 1.00 0.00 H new ATOM 0 HD12 LEU A 13 10.026 9.266 -14.101 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.585 9.387 -15.786 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.819 9.648 -17.073 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.131 8.590 -17.645 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.526 7.906 -17.294 1.00 0.00 H new ATOM 202 N LEU A 14 8.973 4.303 -14.030 1.00 0.00 N ATOM 203 CA LEU A 14 8.196 3.126 -13.687 1.00 0.00 C ATOM 204 C LEU A 14 8.332 2.873 -12.194 1.00 0.00 C ATOM 205 O LEU A 14 7.383 2.476 -11.522 1.00 0.00 O ATOM 206 CB LEU A 14 8.700 1.910 -14.469 1.00 0.00 C ATOM 207 CG LEU A 14 8.453 2.124 -15.963 1.00 0.00 C ATOM 208 CD1 LEU A 14 9.671 1.642 -16.756 1.00 0.00 C ATOM 209 CD2 LEU A 14 7.219 1.330 -16.395 1.00 0.00 C ATOM 0 H LEU A 14 9.779 4.126 -14.629 1.00 0.00 H new ATOM 0 HA LEU A 14 7.150 3.290 -13.945 1.00 0.00 H new ATOM 0 HB2 LEU A 14 9.764 1.761 -14.283 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.188 1.009 -14.131 1.00 0.00 H new ATOM 0 HG LEU A 14 8.289 3.184 -16.155 1.00 0.00 H new ATOM 0 HD11 LEU A 14 9.495 1.794 -17.821 1.00 0.00 H new ATOM 0 HD12 LEU A 14 10.552 2.206 -16.449 1.00 0.00 H new ATOM 0 HD13 LEU A 14 9.834 0.582 -16.563 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.043 1.482 -17.460 1.00 0.00 H new ATOM 0 HD22 LEU A 14 7.383 0.270 -16.202 1.00 0.00 H new ATOM 0 HD23 LEU A 14 6.351 1.671 -15.831 1.00 0.00 H new ATOM 220 N SER A 15 9.545 3.071 -11.698 1.00 0.00 N ATOM 221 CA SER A 15 9.832 2.823 -10.287 1.00 0.00 C ATOM 222 C SER A 15 8.840 3.581 -9.422 1.00 0.00 C ATOM 223 O SER A 15 8.215 3.004 -8.537 1.00 0.00 O ATOM 224 CB SER A 15 11.256 3.257 -9.940 1.00 0.00 C ATOM 225 OG SER A 15 12.170 2.609 -10.814 1.00 0.00 O ATOM 0 H SER A 15 10.342 3.400 -12.244 1.00 0.00 H new ATOM 0 HA SER A 15 9.740 1.754 -10.097 1.00 0.00 H new ATOM 0 HB2 SER A 15 11.352 4.339 -10.032 1.00 0.00 H new ATOM 0 HB3 SER A 15 11.484 3.004 -8.904 1.00 0.00 H new ATOM 0 HG SER A 15 12.222 3.104 -11.658 1.00 0.00 H new ATOM 230 N ALA A 16 8.681 4.869 -9.686 1.00 0.00 N ATOM 231 CA ALA A 16 7.736 5.664 -8.923 1.00 0.00 C ATOM 232 C ALA A 16 6.320 5.149 -9.169 1.00 0.00 C ATOM 233 O ALA A 16 5.452 5.258 -8.301 1.00 0.00 O ATOM 234 CB ALA A 16 7.830 7.137 -9.328 1.00 0.00 C ATOM 0 H ALA A 16 9.186 5.378 -10.411 1.00 0.00 H new ATOM 0 HA ALA A 16 7.976 5.578 -7.863 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.115 7.720 -8.747 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.838 7.503 -9.136 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.603 7.238 -10.389 1.00 0.00 H new ATOM 240 N PHE A 17 6.091 4.596 -10.360 1.00 0.00 N ATOM 241 CA PHE A 17 4.761 4.081 -10.696 1.00 0.00 C ATOM 242 C PHE A 17 4.482 2.785 -9.938 1.00 0.00 C ATOM 243 O PHE A 17 3.419 2.625 -9.339 1.00 0.00 O ATOM 244 CB PHE A 17 4.641 3.832 -12.202 1.00 0.00 C ATOM 245 CG PHE A 17 3.237 3.365 -12.518 1.00 0.00 C ATOM 246 CD1 PHE A 17 2.155 4.234 -12.341 1.00 0.00 C ATOM 247 CD2 PHE A 17 3.020 2.060 -12.976 1.00 0.00 C ATOM 248 CE1 PHE A 17 0.854 3.800 -12.622 1.00 0.00 C ATOM 249 CE2 PHE A 17 1.719 1.625 -13.257 1.00 0.00 C ATOM 250 CZ PHE A 17 0.636 2.495 -13.080 1.00 0.00 C ATOM 0 H PHE A 17 6.791 4.493 -11.095 1.00 0.00 H new ATOM 0 HA PHE A 17 4.026 4.831 -10.403 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.866 4.745 -12.753 1.00 0.00 H new ATOM 0 HB3 PHE A 17 5.366 3.082 -12.518 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.324 5.240 -11.987 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.855 1.389 -13.112 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.019 4.471 -12.486 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.551 0.618 -13.610 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.367 2.159 -13.297 1.00 0.00 H new ATOM 259 N ALA A 18 5.450 1.873 -9.945 1.00 0.00 N ATOM 260 CA ALA A 18 5.301 0.608 -9.229 1.00 0.00 C ATOM 261 C ALA A 18 5.481 0.855 -7.738 1.00 0.00 C ATOM 262 O ALA A 18 4.793 0.272 -6.900 1.00 0.00 O ATOM 263 CB ALA A 18 6.346 -0.399 -9.715 1.00 0.00 C ATOM 0 H ALA A 18 6.339 1.983 -10.433 1.00 0.00 H new ATOM 0 HA ALA A 18 4.308 0.201 -9.418 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.225 -1.338 -9.175 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.213 -0.575 -10.782 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.345 -0.002 -9.535 1.00 0.00 H new ATOM 269 N GLY A 19 6.421 1.737 -7.438 1.00 0.00 N ATOM 270 CA GLY A 19 6.722 2.092 -6.058 1.00 0.00 C ATOM 271 C GLY A 19 5.455 2.544 -5.347 1.00 0.00 C ATOM 272 O GLY A 19 5.220 2.184 -4.196 1.00 0.00 O ATOM 0 H GLY A 19 6.990 2.222 -8.132 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.154 1.236 -5.540 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.466 2.888 -6.033 1.00 0.00 H new ATOM 276 N LEU A 20 4.636 3.323 -6.046 1.00 0.00 N ATOM 277 CA LEU A 20 3.384 3.808 -5.473 1.00 0.00 C ATOM 278 C LEU A 20 2.410 2.644 -5.271 1.00 0.00 C ATOM 279 O LEU A 20 1.652 2.614 -4.301 1.00 0.00 O ATOM 280 CB LEU A 20 2.767 4.876 -6.390 1.00 0.00 C ATOM 281 CG LEU A 20 2.784 6.247 -5.699 1.00 0.00 C ATOM 282 CD1 LEU A 20 1.909 6.202 -4.445 1.00 0.00 C ATOM 283 CD2 LEU A 20 4.220 6.618 -5.310 1.00 0.00 C ATOM 0 H LEU A 20 4.814 3.630 -7.002 1.00 0.00 H new ATOM 0 HA LEU A 20 3.588 4.259 -4.502 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.323 4.926 -7.326 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.743 4.601 -6.642 1.00 0.00 H new ATOM 0 HG LEU A 20 2.394 6.998 -6.387 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.923 7.176 -3.957 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.886 5.951 -4.724 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.294 5.447 -3.760 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.224 7.592 -4.820 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.618 5.867 -4.628 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.840 6.659 -6.205 1.00 0.00 H new ATOM 294 N LEU A 21 2.456 1.683 -6.189 1.00 0.00 N ATOM 295 CA LEU A 21 1.592 0.505 -6.099 1.00 0.00 C ATOM 296 C LEU A 21 2.025 -0.338 -4.903 1.00 0.00 C ATOM 297 O LEU A 21 1.203 -0.761 -4.090 1.00 0.00 O ATOM 298 CB LEU A 21 1.670 -0.326 -7.383 1.00 0.00 C ATOM 299 CG LEU A 21 0.758 0.289 -8.449 1.00 0.00 C ATOM 300 CD1 LEU A 21 1.332 0.009 -9.838 1.00 0.00 C ATOM 301 CD2 LEU A 21 -0.641 -0.327 -8.347 1.00 0.00 C ATOM 0 H LEU A 21 3.076 1.694 -6.999 1.00 0.00 H new ATOM 0 HA LEU A 21 0.559 0.829 -5.969 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.698 -0.360 -7.745 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.369 -1.354 -7.182 1.00 0.00 H new ATOM 0 HG LEU A 21 0.695 1.365 -8.290 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.682 0.447 -10.595 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.327 0.448 -9.916 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.397 -1.068 -9.995 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.288 0.112 -9.106 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.577 -1.404 -8.503 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.055 -0.128 -7.358 1.00 0.00 H new ATOM 312 N LEU A 22 3.333 -0.541 -4.793 1.00 0.00 N ATOM 313 CA LEU A 22 3.904 -1.296 -3.683 1.00 0.00 C ATOM 314 C LEU A 22 3.586 -0.590 -2.370 1.00 0.00 C ATOM 315 O LEU A 22 3.432 -1.225 -1.327 1.00 0.00 O ATOM 316 CB LEU A 22 5.422 -1.424 -3.846 1.00 0.00 C ATOM 317 CG LEU A 22 5.890 -2.757 -3.254 1.00 0.00 C ATOM 318 CD1 LEU A 22 5.693 -3.875 -4.281 1.00 0.00 C ATOM 319 CD2 LEU A 22 7.373 -2.664 -2.887 1.00 0.00 C ATOM 0 H LEU A 22 4.020 -0.192 -5.461 1.00 0.00 H new ATOM 0 HA LEU A 22 3.469 -2.295 -3.676 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.691 -1.368 -4.901 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.923 -0.596 -3.345 1.00 0.00 H new ATOM 0 HG LEU A 22 5.306 -2.976 -2.360 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.027 -4.822 -3.857 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.637 -3.947 -4.543 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.274 -3.653 -5.176 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.704 -3.613 -2.466 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.956 -2.441 -3.781 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.517 -1.872 -2.153 1.00 0.00 H new ATOM 330 N LEU A 23 3.484 0.732 -2.442 1.00 0.00 N ATOM 331 CA LEU A 23 3.172 1.529 -1.259 1.00 0.00 C ATOM 332 C LEU A 23 1.706 1.355 -0.863 1.00 0.00 C ATOM 333 O LEU A 23 1.385 1.158 0.309 1.00 0.00 O ATOM 334 CB LEU A 23 3.445 3.011 -1.526 1.00 0.00 C ATOM 335 CG LEU A 23 4.245 3.603 -0.362 1.00 0.00 C ATOM 336 CD1 LEU A 23 5.670 3.040 -0.371 1.00 0.00 C ATOM 337 CD2 LEU A 23 4.301 5.127 -0.509 1.00 0.00 C ATOM 0 H LEU A 23 3.611 1.272 -3.298 1.00 0.00 H new ATOM 0 HA LEU A 23 3.808 1.183 -0.445 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.999 3.127 -2.458 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.504 3.549 -1.645 1.00 0.00 H new ATOM 0 HG LEU A 23 3.760 3.340 0.578 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.234 3.465 0.459 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.633 1.956 -0.268 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.157 3.299 -1.311 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.870 5.552 0.318 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.784 5.384 -1.452 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.289 5.531 -0.498 1.00 0.00 H new ATOM 348 N MET A 24 0.818 1.503 -1.843 1.00 0.00 N ATOM 349 CA MET A 24 -0.618 1.438 -1.574 1.00 0.00 C ATOM 350 C MET A 24 -0.983 0.223 -0.718 1.00 0.00 C ATOM 351 O MET A 24 -1.633 0.380 0.317 1.00 0.00 O ATOM 352 CB MET A 24 -1.385 1.369 -2.895 1.00 0.00 C ATOM 353 CG MET A 24 -1.838 2.773 -3.297 1.00 0.00 C ATOM 354 SD MET A 24 -3.162 3.319 -2.191 1.00 0.00 S ATOM 355 CE MET A 24 -2.838 5.093 -2.310 1.00 0.00 C ATOM 0 H MET A 24 1.062 1.667 -2.820 1.00 0.00 H new ATOM 0 HA MET A 24 -0.892 2.337 -1.021 1.00 0.00 H new ATOM 0 HB2 MET A 24 -0.752 0.943 -3.673 1.00 0.00 H new ATOM 0 HB3 MET A 24 -2.249 0.712 -2.792 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.998 3.466 -3.246 1.00 0.00 H new ATOM 0 HG3 MET A 24 -2.189 2.772 -4.329 1.00 0.00 H new ATOM 0 HE1 MET A 24 -3.554 5.636 -1.692 1.00 0.00 H new ATOM 0 HE2 MET A 24 -1.826 5.302 -1.962 1.00 0.00 H new ATOM 0 HE3 MET A 24 -2.938 5.412 -3.347 1.00 0.00 H new ATOM 363 N LEU A 25 -0.580 -0.979 -1.121 1.00 0.00 N ATOM 364 CA LEU A 25 -0.898 -2.170 -0.335 1.00 0.00 C ATOM 365 C LEU A 25 -0.298 -2.050 1.061 1.00 0.00 C ATOM 366 O LEU A 25 -0.847 -2.557 2.039 1.00 0.00 O ATOM 367 CB LEU A 25 -0.352 -3.418 -1.036 1.00 0.00 C ATOM 368 CG LEU A 25 -1.484 -4.114 -1.797 1.00 0.00 C ATOM 369 CD1 LEU A 25 -2.090 -3.144 -2.812 1.00 0.00 C ATOM 370 CD2 LEU A 25 -0.931 -5.336 -2.533 1.00 0.00 C ATOM 0 H LEU A 25 -0.043 -1.154 -1.970 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.981 -2.258 -0.246 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.447 -3.141 -1.724 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.081 -4.099 -0.303 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.252 -4.430 -1.091 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.896 -3.640 -3.353 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.486 -2.272 -2.291 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.321 -2.827 -3.516 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.738 -5.831 -3.074 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.162 -5.019 -3.238 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.499 -6.030 -1.812 1.00 0.00 H new ATOM 381 N LEU A 26 0.848 -1.393 1.124 1.00 0.00 N ATOM 382 CA LEU A 26 1.556 -1.221 2.387 1.00 0.00 C ATOM 383 C LEU A 26 0.641 -0.593 3.440 1.00 0.00 C ATOM 384 O LEU A 26 0.599 -1.057 4.579 1.00 0.00 O ATOM 385 CB LEU A 26 2.785 -0.338 2.173 1.00 0.00 C ATOM 386 CG LEU A 26 3.966 -0.883 2.980 1.00 0.00 C ATOM 387 CD1 LEU A 26 5.187 0.013 2.763 1.00 0.00 C ATOM 388 CD2 LEU A 26 3.608 -0.901 4.468 1.00 0.00 C ATOM 0 H LEU A 26 1.309 -0.970 0.319 1.00 0.00 H new ATOM 0 HA LEU A 26 1.871 -2.201 2.745 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.041 -0.307 1.114 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.566 0.685 2.479 1.00 0.00 H new ATOM 0 HG LEU A 26 4.192 -1.897 2.650 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.029 -0.374 3.337 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.445 0.026 1.704 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.958 1.026 3.093 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.450 -1.289 5.040 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.380 0.112 4.800 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.738 -1.538 4.625 1.00 0.00 H new ATOM 399 N ILE A 27 -0.119 0.432 3.058 1.00 0.00 N ATOM 400 CA ILE A 27 -1.046 1.055 4.003 1.00 0.00 C ATOM 401 C ILE A 27 -2.301 0.198 4.151 1.00 0.00 C ATOM 402 O ILE A 27 -2.691 -0.177 5.256 1.00 0.00 O ATOM 403 CB ILE A 27 -1.444 2.450 3.519 1.00 0.00 C ATOM 404 CG1 ILE A 27 -0.226 3.371 3.560 1.00 0.00 C ATOM 405 CG2 ILE A 27 -2.536 3.008 4.433 1.00 0.00 C ATOM 406 CD1 ILE A 27 -0.332 4.402 2.435 1.00 0.00 C ATOM 0 H ILE A 27 -0.114 0.842 2.124 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.546 1.139 4.968 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.817 2.390 2.497 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.169 3.874 4.525 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.689 2.788 3.450 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.823 4.003 4.092 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.405 2.350 4.405 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -2.160 3.069 5.454 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.536 5.061 2.462 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.369 3.889 1.474 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.239 4.992 2.566 1.00 0.00 H new ATOM 417 N LEU A 28 -2.933 -0.085 3.017 1.00 0.00 N ATOM 418 CA LEU A 28 -4.156 -0.876 3.032 1.00 0.00 C ATOM 419 C LEU A 28 -3.941 -2.100 3.916 1.00 0.00 C ATOM 420 O LEU A 28 -4.765 -2.409 4.777 1.00 0.00 O ATOM 421 CB LEU A 28 -4.548 -1.299 1.611 1.00 0.00 C ATOM 422 CG LEU A 28 -5.785 -0.516 1.173 1.00 0.00 C ATOM 423 CD1 LEU A 28 -5.484 0.984 1.226 1.00 0.00 C ATOM 424 CD2 LEU A 28 -6.157 -0.909 -0.258 1.00 0.00 C ATOM 0 H LEU A 28 -2.625 0.215 2.092 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.971 -0.274 3.434 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.723 -1.112 0.923 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.752 -2.369 1.581 1.00 0.00 H new ATOM 0 HG LEU A 28 -6.615 -0.745 1.841 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.366 1.543 0.914 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -5.217 1.266 2.245 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.654 1.212 0.557 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.039 -0.351 -0.571 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.327 -0.680 -0.926 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.370 -1.977 -0.298 1.00 0.00 H new ATOM 435 N ALA A 29 -2.819 -2.785 3.711 1.00 0.00 N ATOM 436 CA ALA A 29 -2.496 -3.961 4.505 1.00 0.00 C ATOM 437 C ALA A 29 -2.378 -3.590 5.980 1.00 0.00 C ATOM 438 O ALA A 29 -2.685 -4.390 6.860 1.00 0.00 O ATOM 439 CB ALA A 29 -1.182 -4.577 4.020 1.00 0.00 C ATOM 0 H ALA A 29 -2.123 -2.545 3.005 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.298 -4.690 4.388 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.949 -5.456 4.620 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.281 -4.867 2.974 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.379 -3.847 4.120 1.00 0.00 H new ATOM 445 N LEU A 30 -1.924 -2.373 6.251 1.00 0.00 N ATOM 446 CA LEU A 30 -1.772 -1.931 7.631 1.00 0.00 C ATOM 447 C LEU A 30 -3.050 -2.199 8.416 1.00 0.00 C ATOM 448 O LEU A 30 -3.010 -2.770 9.506 1.00 0.00 O ATOM 449 CB LEU A 30 -1.452 -0.439 7.682 1.00 0.00 C ATOM 450 CG LEU A 30 -0.840 -0.105 9.041 1.00 0.00 C ATOM 451 CD1 LEU A 30 0.681 -0.224 8.959 1.00 0.00 C ATOM 452 CD2 LEU A 30 -1.222 1.323 9.431 1.00 0.00 C ATOM 0 H LEU A 30 -1.659 -1.685 5.547 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.949 -2.489 8.078 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.759 -0.176 6.883 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.358 0.146 7.524 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.216 -0.800 9.792 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.117 0.014 9.929 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.952 -1.242 8.680 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.060 0.471 8.210 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.787 1.564 10.401 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.845 2.018 8.681 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.307 1.406 9.490 1.00 0.00 H new ATOM 463 N TRP A 31 -4.183 -1.784 7.862 1.00 0.00 N ATOM 464 CA TRP A 31 -5.460 -1.989 8.530 1.00 0.00 C ATOM 465 C TRP A 31 -5.629 -3.453 8.927 1.00 0.00 C ATOM 466 O TRP A 31 -6.166 -3.754 9.986 1.00 0.00 O ATOM 467 CB TRP A 31 -6.615 -1.510 7.644 1.00 0.00 C ATOM 468 CG TRP A 31 -6.807 -0.050 7.912 1.00 0.00 C ATOM 469 CD1 TRP A 31 -5.791 0.833 8.041 1.00 0.00 C ATOM 470 CD2 TRP A 31 -8.035 0.705 8.123 1.00 0.00 C ATOM 471 NE1 TRP A 31 -6.316 2.081 8.318 1.00 0.00 N ATOM 472 CE2 TRP A 31 -7.695 2.054 8.380 1.00 0.00 C ATOM 473 CE3 TRP A 31 -9.397 0.354 8.118 1.00 0.00 C ATOM 474 CZ2 TRP A 31 -8.672 3.021 8.622 1.00 0.00 C ATOM 475 CZ3 TRP A 31 -10.383 1.324 8.362 1.00 0.00 C ATOM 476 CH2 TRP A 31 -10.020 2.654 8.613 1.00 0.00 C ATOM 0 H TRP A 31 -4.243 -1.309 6.962 1.00 0.00 H new ATOM 0 HA TRP A 31 -5.475 -1.394 9.443 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -6.388 -1.681 6.592 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -7.526 -2.065 7.868 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -4.741 0.601 7.943 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -5.753 2.920 8.459 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -9.687 -0.668 7.925 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -8.388 4.045 8.815 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -11.426 1.044 8.356 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -10.783 3.396 8.800 1.00 0.00 H new ATOM 486 N LYS A 32 -5.118 -4.360 8.100 1.00 0.00 N ATOM 487 CA LYS A 32 -5.189 -5.781 8.430 1.00 0.00 C ATOM 488 C LYS A 32 -4.215 -6.067 9.571 1.00 0.00 C ATOM 489 O LYS A 32 -4.458 -6.919 10.427 1.00 0.00 O ATOM 490 CB LYS A 32 -4.836 -6.641 7.210 1.00 0.00 C ATOM 491 CG LYS A 32 -4.824 -8.119 7.612 1.00 0.00 C ATOM 492 CD LYS A 32 -5.145 -8.992 6.393 1.00 0.00 C ATOM 493 CE LYS A 32 -4.044 -8.833 5.340 1.00 0.00 C ATOM 494 NZ LYS A 32 -4.120 -9.965 4.370 1.00 0.00 N ATOM 0 H LYS A 32 -4.659 -4.145 7.215 1.00 0.00 H new ATOM 0 HA LYS A 32 -6.206 -6.031 8.734 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -5.561 -6.476 6.413 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -3.861 -6.352 6.818 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -3.848 -8.387 8.016 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.555 -8.297 8.401 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -5.226 -10.037 6.693 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -6.109 -8.705 5.972 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -4.159 -7.883 4.818 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -3.066 -8.816 5.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -3.373 -9.859 3.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -3.990 -10.865 4.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -5.050 -9.961 3.904 1.00 0.00 H new ATOM 504 N ILE A 33 -3.110 -5.330 9.555 1.00 0.00 N ATOM 505 CA ILE A 33 -2.075 -5.477 10.574 1.00 0.00 C ATOM 506 C ILE A 33 -2.309 -4.500 11.726 1.00 0.00 C ATOM 507 O ILE A 33 -1.470 -4.372 12.618 1.00 0.00 O ATOM 508 CB ILE A 33 -0.686 -5.233 9.970 1.00 0.00 C ATOM 509 CG1 ILE A 33 -0.458 -6.183 8.788 1.00 0.00 C ATOM 510 CG2 ILE A 33 0.392 -5.481 11.031 1.00 0.00 C ATOM 511 CD1 ILE A 33 0.554 -5.560 7.826 1.00 0.00 C ATOM 0 H ILE A 33 -2.907 -4.624 8.847 1.00 0.00 H new ATOM 0 HA ILE A 33 -2.124 -6.496 10.957 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.627 -4.201 9.624 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -0.092 -7.145 9.146 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -1.399 -6.372 8.272 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.377 -5.306 10.597 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.240 -4.802 11.870 1.00 0.00 H new ATOM 0 HG23 ILE A 33 0.327 -6.511 11.381 1.00 0.00 H new ATOM 0 HD11 ILE A 33 0.718 -6.233 6.985 1.00 0.00 H new ATOM 0 HD12 ILE A 33 0.169 -4.608 7.460 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.497 -5.394 8.347 1.00 0.00 H new ATOM 522 N GLY A 34 -3.448 -3.803 11.696 1.00 0.00 N ATOM 523 CA GLY A 34 -3.766 -2.834 12.744 1.00 0.00 C ATOM 524 C GLY A 34 -5.222 -2.946 13.195 1.00 0.00 C ATOM 525 O GLY A 34 -5.497 -3.118 14.384 1.00 0.00 O ATOM 0 H GLY A 34 -4.156 -3.890 10.967 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.107 -2.992 13.598 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.575 -1.825 12.377 1.00 0.00 H new