USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 243 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 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -170:sc=-0.00516 (180deg=-0.159) USER MOD ----------------------------------------------------------------- ATOM 66 N ALA A 5 -3.367 -20.936 0.984 1.00 0.00 N ATOM 67 CA ALA A 5 -2.234 -20.136 0.506 1.00 0.00 C ATOM 68 C ALA A 5 -2.629 -19.080 -0.542 1.00 0.00 C ATOM 69 O ALA A 5 -2.083 -17.979 -0.537 1.00 0.00 O ATOM 70 CB ALA A 5 -1.133 -21.066 -0.021 1.00 0.00 C ATOM 0 HA ALA A 5 -1.855 -19.569 1.356 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.292 -20.470 -0.376 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.798 -21.725 0.781 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.525 -21.665 -0.843 1.00 0.00 H new ATOM 76 N THR A 6 -3.586 -19.394 -1.424 1.00 0.00 N ATOM 77 CA THR A 6 -4.119 -18.462 -2.423 1.00 0.00 C ATOM 78 C THR A 6 -4.948 -17.323 -1.801 1.00 0.00 C ATOM 79 O THR A 6 -4.810 -16.177 -2.223 1.00 0.00 O ATOM 80 CB THR A 6 -4.928 -19.225 -3.496 1.00 0.00 C ATOM 81 OG1 THR A 6 -4.114 -20.195 -4.123 1.00 0.00 O ATOM 82 CG2 THR A 6 -5.475 -18.297 -4.590 1.00 0.00 C ATOM 0 H THR A 6 -4.018 -20.317 -1.463 1.00 0.00 H new ATOM 0 HA THR A 6 -3.264 -17.985 -2.902 1.00 0.00 H new ATOM 0 HB THR A 6 -5.766 -19.689 -2.975 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.637 -20.673 -4.800 1.00 0.00 H new ATOM 0 HG21 THR A 6 -6.035 -18.884 -5.318 1.00 0.00 H new ATOM 0 HG22 THR A 6 -6.132 -17.553 -4.141 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.646 -17.795 -5.089 1.00 0.00 H new ATOM 90 N ILE A 7 -5.800 -17.606 -0.804 1.00 0.00 N ATOM 91 CA ILE A 7 -6.680 -16.599 -0.188 1.00 0.00 C ATOM 92 C ILE A 7 -5.857 -15.735 0.778 1.00 0.00 C ATOM 93 O ILE A 7 -5.934 -14.507 0.763 1.00 0.00 O ATOM 94 CB ILE A 7 -7.887 -17.276 0.502 1.00 0.00 C ATOM 95 CG1 ILE A 7 -8.766 -18.084 -0.479 1.00 0.00 C ATOM 96 CG2 ILE A 7 -8.749 -16.247 1.259 1.00 0.00 C ATOM 97 CD1 ILE A 7 -9.360 -17.278 -1.643 1.00 0.00 C ATOM 0 H ILE A 7 -5.899 -18.538 -0.402 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.093 -15.945 -0.956 1.00 0.00 H new ATOM 0 HB ILE A 7 -7.465 -17.982 1.217 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -8.169 -18.898 -0.890 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -9.583 -18.539 0.081 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -9.589 -16.755 1.733 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.144 -15.757 2.022 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.124 -15.501 0.558 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -9.959 -17.936 -2.272 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -9.989 -16.480 -1.249 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -8.553 -16.845 -2.235 1.00 0.00 H new ATOM 109 N LEU A 8 -5.009 -16.396 1.570 1.00 0.00 N ATOM 110 CA LEU A 8 -3.898 -15.821 2.310 1.00 0.00 C ATOM 111 C LEU A 8 -3.056 -14.869 1.438 1.00 0.00 C ATOM 112 O LEU A 8 -2.882 -13.707 1.794 1.00 0.00 O ATOM 113 CB LEU A 8 -3.067 -16.998 2.844 1.00 0.00 C ATOM 114 CG LEU A 8 -1.846 -16.595 3.695 1.00 0.00 C ATOM 115 CD1 LEU A 8 -2.250 -15.787 4.938 1.00 0.00 C ATOM 116 CD2 LEU A 8 -1.084 -17.857 4.126 1.00 0.00 C ATOM 0 H LEU A 8 -5.089 -17.402 1.716 1.00 0.00 H new ATOM 0 HA LEU A 8 -4.263 -15.206 3.133 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.714 -17.639 3.443 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.722 -17.594 1.999 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.208 -15.959 3.081 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.358 -15.525 5.507 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.764 -14.877 4.629 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.915 -16.385 5.561 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.221 -17.573 4.728 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.742 -18.496 4.715 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.748 -18.399 3.242 1.00 0.00 H new ATOM 128 N GLY A 9 -2.548 -15.336 0.288 1.00 0.00 N ATOM 129 CA GLY A 9 -1.722 -14.531 -0.609 1.00 0.00 C ATOM 130 C GLY A 9 -2.483 -13.384 -1.305 1.00 0.00 C ATOM 131 O GLY A 9 -1.918 -12.316 -1.533 1.00 0.00 O ATOM 0 H GLY A 9 -2.702 -16.288 -0.043 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.892 -14.110 -0.042 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.291 -15.181 -1.370 1.00 0.00 H new ATOM 135 N GLN A 10 -3.780 -13.558 -1.604 1.00 0.00 N ATOM 136 CA GLN A 10 -4.677 -12.466 -1.983 1.00 0.00 C ATOM 137 C GLN A 10 -4.779 -11.408 -0.862 1.00 0.00 C ATOM 138 O GLN A 10 -4.654 -10.209 -1.123 1.00 0.00 O ATOM 139 CB GLN A 10 -6.047 -13.059 -2.354 1.00 0.00 C ATOM 140 CG GLN A 10 -6.042 -13.670 -3.768 1.00 0.00 C ATOM 141 CD GLN A 10 -7.314 -14.459 -4.092 1.00 0.00 C ATOM 142 OE1 GLN A 10 -8.292 -14.439 -3.354 1.00 0.00 O ATOM 143 NE2 GLN A 10 -7.317 -15.168 -5.217 1.00 0.00 N ATOM 0 H GLN A 10 -4.235 -14.471 -1.588 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.276 -11.944 -2.852 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.320 -13.825 -1.628 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.808 -12.280 -2.297 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -5.921 -12.872 -4.501 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.179 -14.328 -3.869 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -6.494 -15.173 -5.819 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -8.143 -15.707 -5.478 1.00 0.00 H new ATOM 152 N ALA A 11 -4.949 -11.839 0.397 1.00 0.00 N ATOM 153 CA ALA A 11 -4.889 -10.956 1.561 1.00 0.00 C ATOM 154 C ALA A 11 -3.502 -10.310 1.756 1.00 0.00 C ATOM 155 O ALA A 11 -3.432 -9.163 2.187 1.00 0.00 O ATOM 156 CB ALA A 11 -5.366 -11.699 2.817 1.00 0.00 C ATOM 0 H ALA A 11 -5.132 -12.814 0.632 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.569 -10.125 1.376 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.316 -11.030 3.676 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -6.394 -12.031 2.675 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.726 -12.564 2.993 1.00 0.00 H new ATOM 162 N ILE A 12 -2.404 -10.993 1.397 1.00 0.00 N ATOM 163 CA ILE A 12 -1.054 -10.416 1.352 1.00 0.00 C ATOM 164 C ILE A 12 -0.992 -9.277 0.331 1.00 0.00 C ATOM 165 O ILE A 12 -0.548 -8.182 0.664 1.00 0.00 O ATOM 166 CB ILE A 12 0.007 -11.502 1.056 1.00 0.00 C ATOM 167 CG1 ILE A 12 0.231 -12.420 2.270 1.00 0.00 C ATOM 168 CG2 ILE A 12 1.347 -10.942 0.549 1.00 0.00 C ATOM 169 CD1 ILE A 12 1.080 -11.742 3.346 1.00 0.00 C ATOM 0 H ILE A 12 -2.431 -11.976 1.126 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.826 -10.000 2.333 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.408 -12.091 0.239 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.732 -12.705 2.693 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.721 -13.338 1.946 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.038 -11.764 0.364 1.00 0.00 H new ATOM 0 HG22 ILE A 12 1.184 -10.390 -0.377 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.770 -10.274 1.300 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.215 -12.423 4.186 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.053 -11.481 2.931 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.578 -10.838 3.689 1.00 0.00 H new ATOM 181 N ALA A 13 -1.455 -9.525 -0.901 1.00 0.00 N ATOM 182 CA ALA A 13 -1.549 -8.518 -1.954 1.00 0.00 C ATOM 183 C ALA A 13 -2.307 -7.272 -1.463 1.00 0.00 C ATOM 184 O ALA A 13 -1.827 -6.152 -1.631 1.00 0.00 O ATOM 185 CB ALA A 13 -2.193 -9.145 -3.196 1.00 0.00 C ATOM 0 H ALA A 13 -1.779 -10.447 -1.194 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.550 -8.178 -2.225 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.265 -8.397 -3.985 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.582 -9.979 -3.541 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.191 -9.506 -2.946 1.00 0.00 H new ATOM 191 N PHE A 14 -3.452 -7.474 -0.793 1.00 0.00 N ATOM 192 CA PHE A 14 -4.230 -6.399 -0.172 1.00 0.00 C ATOM 193 C PHE A 14 -3.446 -5.657 0.934 1.00 0.00 C ATOM 194 O PHE A 14 -3.260 -4.444 0.854 1.00 0.00 O ATOM 195 CB PHE A 14 -5.565 -6.964 0.346 1.00 0.00 C ATOM 196 CG PHE A 14 -6.480 -5.922 0.969 1.00 0.00 C ATOM 197 CD1 PHE A 14 -7.148 -4.988 0.146 1.00 0.00 C ATOM 198 CD2 PHE A 14 -6.617 -5.839 2.374 1.00 0.00 C ATOM 199 CE1 PHE A 14 -7.965 -3.990 0.721 1.00 0.00 C ATOM 200 CE2 PHE A 14 -7.436 -4.844 2.949 1.00 0.00 C ATOM 201 CZ PHE A 14 -8.114 -3.922 2.123 1.00 0.00 C ATOM 0 H PHE A 14 -3.865 -8.398 -0.668 1.00 0.00 H new ATOM 0 HA PHE A 14 -4.437 -5.647 -0.933 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -6.089 -7.444 -0.480 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -5.357 -7.738 1.085 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -7.033 -5.037 -0.927 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.094 -6.539 3.009 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.476 -3.279 0.088 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.544 -4.788 4.022 1.00 0.00 H new ATOM 0 HZ PHE A 14 -8.746 -3.165 2.563 1.00 0.00 H new ATOM 211 N VAL A 15 -2.989 -6.373 1.972 1.00 0.00 N ATOM 212 CA VAL A 15 -2.342 -5.800 3.156 1.00 0.00 C ATOM 213 C VAL A 15 -1.030 -5.094 2.790 1.00 0.00 C ATOM 214 O VAL A 15 -0.840 -3.937 3.164 1.00 0.00 O ATOM 215 CB VAL A 15 -2.156 -6.878 4.250 1.00 0.00 C ATOM 216 CG1 VAL A 15 -1.279 -6.384 5.414 1.00 0.00 C ATOM 217 CG2 VAL A 15 -3.518 -7.302 4.829 1.00 0.00 C ATOM 0 H VAL A 15 -3.062 -7.390 2.010 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.995 -5.032 3.571 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.662 -7.721 3.767 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -1.178 -7.176 6.156 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -0.293 -6.113 5.037 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.744 -5.512 5.875 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.367 -8.061 5.597 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -4.013 -6.435 5.268 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.140 -7.711 4.033 1.00 0.00 H new ATOM 227 N LEU A 16 -0.137 -5.756 2.040 1.00 0.00 N ATOM 228 CA LEU A 16 1.078 -5.125 1.511 1.00 0.00 C ATOM 229 C LEU A 16 0.784 -3.795 0.783 1.00 0.00 C ATOM 230 O LEU A 16 1.454 -2.801 1.050 1.00 0.00 O ATOM 231 CB LEU A 16 1.884 -6.083 0.619 1.00 0.00 C ATOM 232 CG LEU A 16 2.551 -7.250 1.380 1.00 0.00 C ATOM 233 CD1 LEU A 16 3.269 -8.139 0.351 1.00 0.00 C ATOM 234 CD2 LEU A 16 3.581 -6.783 2.423 1.00 0.00 C ATOM 0 H LEU A 16 -0.237 -6.739 1.785 1.00 0.00 H new ATOM 0 HA LEU A 16 1.696 -4.885 2.376 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.223 -6.493 -0.144 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.656 -5.515 0.100 1.00 0.00 H new ATOM 0 HG LEU A 16 1.768 -7.785 1.918 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.750 -8.973 0.863 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.544 -8.523 -0.367 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.023 -7.552 -0.174 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.013 -7.651 2.922 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.371 -6.219 1.927 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.090 -6.148 3.160 1.00 0.00 H new ATOM 246 N PHE A 17 -0.235 -3.753 -0.095 1.00 0.00 N ATOM 247 CA PHE A 17 -0.690 -2.523 -0.760 1.00 0.00 C ATOM 248 C PHE A 17 -1.077 -1.438 0.252 1.00 0.00 C ATOM 249 O PHE A 17 -0.527 -0.338 0.255 1.00 0.00 O ATOM 250 CB PHE A 17 -1.901 -2.813 -1.662 1.00 0.00 C ATOM 251 CG PHE A 17 -2.166 -1.733 -2.697 1.00 0.00 C ATOM 252 CD1 PHE A 17 -1.492 -1.761 -3.939 1.00 0.00 C ATOM 253 CD2 PHE A 17 -3.013 -0.644 -2.385 1.00 0.00 C ATOM 254 CE1 PHE A 17 -1.677 -0.717 -4.869 1.00 0.00 C ATOM 255 CE2 PHE A 17 -3.196 0.401 -3.315 1.00 0.00 C ATOM 256 CZ PHE A 17 -2.529 0.364 -4.559 1.00 0.00 C ATOM 0 H PHE A 17 -0.769 -4.580 -0.363 1.00 0.00 H new ATOM 0 HA PHE A 17 0.144 -2.160 -1.360 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.742 -3.762 -2.173 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.787 -2.931 -1.038 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.834 -2.584 -4.176 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.521 -0.612 -1.432 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.166 -0.745 -5.820 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.846 1.229 -3.075 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.671 1.162 -5.272 1.00 0.00 H new ATOM 266 N VAL A 18 -2.050 -1.775 1.103 1.00 0.00 N ATOM 267 CA VAL A 18 -2.591 -0.897 2.149 1.00 0.00 C ATOM 268 C VAL A 18 -1.490 -0.302 3.051 1.00 0.00 C ATOM 269 O VAL A 18 -1.500 0.896 3.322 1.00 0.00 O ATOM 270 CB VAL A 18 -3.685 -1.634 2.956 1.00 0.00 C ATOM 271 CG1 VAL A 18 -4.121 -0.857 4.212 1.00 0.00 C ATOM 272 CG2 VAL A 18 -4.932 -1.870 2.085 1.00 0.00 C ATOM 0 H VAL A 18 -2.497 -2.692 1.084 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.056 -0.042 1.659 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.244 -2.581 3.267 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.890 -1.421 4.740 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.262 -0.714 4.868 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.520 0.114 3.919 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.691 -2.390 2.670 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.327 -0.912 1.748 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.662 -2.476 1.220 1.00 0.00 H new ATOM 282 N LEU A 19 -0.530 -1.111 3.515 1.00 0.00 N ATOM 283 CA LEU A 19 0.569 -0.631 4.355 1.00 0.00 C ATOM 284 C LEU A 19 1.661 0.113 3.567 1.00 0.00 C ATOM 285 O LEU A 19 2.233 1.074 4.080 1.00 0.00 O ATOM 286 CB LEU A 19 1.202 -1.767 5.144 1.00 0.00 C ATOM 287 CG LEU A 19 0.277 -2.554 6.072 1.00 0.00 C ATOM 288 CD1 LEU A 19 1.023 -3.755 6.672 1.00 0.00 C ATOM 289 CD2 LEU A 19 -0.339 -1.698 7.190 1.00 0.00 C ATOM 0 H LEU A 19 -0.495 -2.111 3.319 1.00 0.00 H new ATOM 0 HA LEU A 19 0.115 0.084 5.041 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.649 -2.465 4.437 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.015 -1.355 5.742 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.553 -2.903 5.457 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.353 -4.307 7.331 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.364 -4.410 5.870 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.883 -3.402 7.242 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.984 -2.320 7.811 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.456 -1.274 7.804 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.926 -0.892 6.750 1.00 0.00 H new ATOM 301 N PHE A 20 1.948 -0.297 2.323 1.00 0.00 N ATOM 302 CA PHE A 20 2.755 0.496 1.393 1.00 0.00 C ATOM 303 C PHE A 20 2.155 1.906 1.243 1.00 0.00 C ATOM 304 O PHE A 20 2.875 2.893 1.358 1.00 0.00 O ATOM 305 CB PHE A 20 2.892 -0.240 0.049 1.00 0.00 C ATOM 306 CG PHE A 20 3.697 0.495 -1.011 1.00 0.00 C ATOM 307 CD1 PHE A 20 3.061 1.430 -1.860 1.00 0.00 C ATOM 308 CD2 PHE A 20 5.073 0.219 -1.183 1.00 0.00 C ATOM 309 CE1 PHE A 20 3.793 2.077 -2.878 1.00 0.00 C ATOM 310 CE2 PHE A 20 5.800 0.849 -2.215 1.00 0.00 C ATOM 311 CZ PHE A 20 5.160 1.777 -3.064 1.00 0.00 C ATOM 0 H PHE A 20 1.627 -1.185 1.937 1.00 0.00 H new ATOM 0 HA PHE A 20 3.762 0.619 1.791 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.357 -1.209 0.229 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.894 -0.434 -0.345 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.012 1.650 -1.729 1.00 0.00 H new ATOM 0 HD2 PHE A 20 5.569 -0.476 -0.522 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.308 2.802 -3.515 1.00 0.00 H new ATOM 0 HE2 PHE A 20 6.846 0.621 -2.355 1.00 0.00 H new ATOM 0 HZ PHE A 20 5.716 2.257 -3.856 1.00 0.00 H new ATOM 321 N CYS A 21 0.826 2.019 1.095 1.00 0.00 N ATOM 322 CA CYS A 21 0.137 3.296 1.258 1.00 0.00 C ATOM 323 C CYS A 21 0.381 3.889 2.665 1.00 0.00 C ATOM 324 O CYS A 21 0.733 5.066 2.763 1.00 0.00 O ATOM 325 CB CYS A 21 -1.353 3.169 0.895 1.00 0.00 C ATOM 326 SG CYS A 21 -2.154 4.796 0.895 1.00 0.00 S ATOM 0 H CYS A 21 0.212 1.238 0.863 1.00 0.00 H new ATOM 0 HA CYS A 21 0.560 4.013 0.555 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.455 2.708 -0.087 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.852 2.513 1.608 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.409 4.662 0.584 1.00 0.00 H new ATOM 332 N MET A 22 0.269 3.092 3.746 1.00 0.00 N ATOM 333 CA MET A 22 0.395 3.599 5.115 1.00 0.00 C ATOM 334 C MET A 22 1.789 4.178 5.447 1.00 0.00 C ATOM 335 O MET A 22 1.910 4.924 6.418 1.00 0.00 O ATOM 336 CB MET A 22 -0.026 2.515 6.125 1.00 0.00 C ATOM 337 CG MET A 22 -0.455 3.092 7.485 1.00 0.00 C ATOM 338 SD MET A 22 -0.903 1.870 8.747 1.00 0.00 S ATOM 339 CE MET A 22 0.743 1.351 9.288 1.00 0.00 C ATOM 0 H MET A 22 0.090 2.089 3.690 1.00 0.00 H new ATOM 0 HA MET A 22 -0.286 4.446 5.195 1.00 0.00 H new ATOM 0 HB2 MET A 22 -0.850 1.937 5.706 1.00 0.00 H new ATOM 0 HB3 MET A 22 0.804 1.825 6.275 1.00 0.00 H new ATOM 0 HG2 MET A 22 0.358 3.706 7.872 1.00 0.00 H new ATOM 0 HG3 MET A 22 -1.307 3.754 7.327 1.00 0.00 H new ATOM 0 HE1 MET A 22 0.648 0.596 10.068 1.00 0.00 H new ATOM 0 HE2 MET A 22 1.289 0.932 8.442 1.00 0.00 H new ATOM 0 HE3 MET A 22 1.285 2.211 9.680 1.00 0.00 H new ATOM 349 N LYS A 23 2.837 3.833 4.676 1.00 0.00 N ATOM 350 CA LYS A 23 4.229 4.187 4.982 1.00 0.00 C ATOM 351 C LYS A 23 5.049 4.724 3.802 1.00 0.00 C ATOM 352 O LYS A 23 5.793 5.689 3.960 1.00 0.00 O ATOM 353 CB LYS A 23 4.945 2.971 5.618 1.00 0.00 C ATOM 354 CG LYS A 23 5.546 3.291 6.996 1.00 0.00 C ATOM 355 CD LYS A 23 6.700 4.303 6.901 1.00 0.00 C ATOM 356 CE LYS A 23 7.338 4.534 8.278 1.00 0.00 C ATOM 357 NZ LYS A 23 8.443 5.511 8.204 1.00 0.00 N ATOM 0 H LYS A 23 2.736 3.295 3.815 1.00 0.00 H new ATOM 0 HA LYS A 23 4.168 5.021 5.681 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.237 2.148 5.717 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.737 2.631 4.951 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.768 3.689 7.647 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.907 2.371 7.456 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.453 3.938 6.203 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.329 5.248 6.504 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.581 4.891 8.976 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.712 3.588 8.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.852 5.644 9.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.176 5.158 7.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.080 6.420 7.853 1.00 0.00 H new ATOM 371 N TYR A 24 4.968 4.084 2.633 1.00 0.00 N ATOM 372 CA TYR A 24 5.673 4.524 1.430 1.00 0.00 C ATOM 373 C TYR A 24 5.067 5.815 0.842 1.00 0.00 C ATOM 374 O TYR A 24 5.773 6.579 0.187 1.00 0.00 O ATOM 375 CB TYR A 24 5.706 3.380 0.402 1.00 0.00 C ATOM 376 CG TYR A 24 6.910 3.426 -0.520 1.00 0.00 C ATOM 377 CD1 TYR A 24 6.886 4.222 -1.687 1.00 0.00 C ATOM 378 CD2 TYR A 24 8.084 2.719 -0.177 1.00 0.00 C ATOM 379 CE1 TYR A 24 8.025 4.295 -2.515 1.00 0.00 C ATOM 380 CE2 TYR A 24 9.223 2.792 -1.006 1.00 0.00 C ATOM 381 CZ TYR A 24 9.192 3.578 -2.176 1.00 0.00 C ATOM 382 OH TYR A 24 10.294 3.645 -2.976 1.00 0.00 O ATOM 0 H TYR A 24 4.409 3.242 2.495 1.00 0.00 H new ATOM 0 HA TYR A 24 6.699 4.774 1.702 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.700 2.427 0.931 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.797 3.416 -0.199 1.00 0.00 H new ATOM 0 HD1 TYR A 24 5.995 4.775 -1.945 1.00 0.00 H new ATOM 0 HD2 TYR A 24 8.110 2.121 0.722 1.00 0.00 H new ATOM 0 HE1 TYR A 24 8.004 4.900 -3.409 1.00 0.00 H new ATOM 0 HE2 TYR A 24 10.118 2.246 -0.745 1.00 0.00 H new ATOM 0 HH TYR A 24 11.009 3.093 -2.596 1.00 0.00 H new ATOM 392 N VAL A 25 3.765 6.055 1.079 1.00 0.00 N ATOM 393 CA VAL A 25 2.996 7.172 0.514 1.00 0.00 C ATOM 394 C VAL A 25 2.670 8.231 1.581 1.00 0.00 C ATOM 395 O VAL A 25 2.874 9.418 1.337 1.00 0.00 O ATOM 396 CB VAL A 25 1.725 6.654 -0.197 1.00 0.00 C ATOM 397 CG1 VAL A 25 0.936 7.802 -0.850 1.00 0.00 C ATOM 398 CG2 VAL A 25 2.068 5.611 -1.277 1.00 0.00 C ATOM 0 H VAL A 25 3.205 5.458 1.687 1.00 0.00 H new ATOM 0 HA VAL A 25 3.615 7.665 -0.235 1.00 0.00 H new ATOM 0 HB VAL A 25 1.110 6.187 0.572 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.049 7.401 -1.341 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.635 8.518 -0.085 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.564 8.302 -1.588 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.151 5.269 -1.756 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.721 6.062 -2.024 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.575 4.763 -0.816 1.00 0.00 H new ATOM 408 N TRP A 26 2.157 7.825 2.755 1.00 0.00 N ATOM 409 CA TRP A 26 1.702 8.730 3.820 1.00 0.00 C ATOM 410 C TRP A 26 2.686 9.875 4.161 1.00 0.00 C ATOM 411 O TRP A 26 2.322 11.033 3.973 1.00 0.00 O ATOM 412 CB TRP A 26 1.277 7.912 5.057 1.00 0.00 C ATOM 413 CG TRP A 26 -0.121 7.355 5.071 1.00 0.00 C ATOM 414 CD1 TRP A 26 -0.923 7.159 3.998 1.00 0.00 C ATOM 415 CD2 TRP A 26 -0.905 6.924 6.227 1.00 0.00 C ATOM 416 NE1 TRP A 26 -2.133 6.631 4.394 1.00 0.00 N ATOM 417 CE2 TRP A 26 -2.183 6.475 5.764 1.00 0.00 C ATOM 418 CE3 TRP A 26 -0.667 6.865 7.623 1.00 0.00 C ATOM 419 CZ2 TRP A 26 -3.174 5.995 6.641 1.00 0.00 C ATOM 420 CZ3 TRP A 26 -1.657 6.392 8.513 1.00 0.00 C ATOM 421 CH2 TRP A 26 -2.909 5.961 8.025 1.00 0.00 C ATOM 0 H TRP A 26 2.046 6.839 2.993 1.00 0.00 H new ATOM 0 HA TRP A 26 0.831 9.258 3.433 1.00 0.00 H new ATOM 0 HB2 TRP A 26 1.972 7.080 5.166 1.00 0.00 H new ATOM 0 HB3 TRP A 26 1.397 8.544 5.937 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -0.653 7.384 2.977 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -2.892 6.387 3.758 1.00 0.00 H new ATOM 0 HE3 TRP A 26 0.287 7.187 8.013 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -4.126 5.657 6.258 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -1.454 6.360 9.573 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -3.663 5.605 8.711 1.00 0.00 H new ATOM 432 N PRO A 27 3.914 9.614 4.652 1.00 0.00 N ATOM 433 CA PRO A 27 4.893 10.653 4.974 1.00 0.00 C ATOM 434 C PRO A 27 5.205 11.646 3.829 1.00 0.00 C ATOM 435 O PRO A 27 5.064 12.848 4.051 1.00 0.00 O ATOM 436 CB PRO A 27 6.128 9.944 5.552 1.00 0.00 C ATOM 437 CG PRO A 27 5.916 8.467 5.221 1.00 0.00 C ATOM 438 CD PRO A 27 4.403 8.313 5.070 1.00 0.00 C ATOM 0 HA PRO A 27 4.465 11.327 5.717 1.00 0.00 H new ATOM 0 HB2 PRO A 27 7.047 10.322 5.105 1.00 0.00 H new ATOM 0 HB3 PRO A 27 6.208 10.102 6.628 1.00 0.00 H new ATOM 0 HG2 PRO A 27 6.435 8.189 4.304 1.00 0.00 H new ATOM 0 HG3 PRO A 27 6.302 7.825 6.013 1.00 0.00 H new ATOM 0 HD2 PRO A 27 4.159 7.548 4.333 1.00 0.00 H new ATOM 0 HD3 PRO A 27 3.945 8.007 6.011 1.00 0.00 H new ATOM 446 N PRO A 28 5.616 11.226 2.613 1.00 0.00 N ATOM 447 CA PRO A 28 5.877 12.165 1.521 1.00 0.00 C ATOM 448 C PRO A 28 4.613 12.899 1.040 1.00 0.00 C ATOM 449 O PRO A 28 4.691 14.084 0.721 1.00 0.00 O ATOM 450 CB PRO A 28 6.568 11.355 0.414 1.00 0.00 C ATOM 451 CG PRO A 28 6.078 9.931 0.665 1.00 0.00 C ATOM 452 CD PRO A 28 5.956 9.875 2.190 1.00 0.00 C ATOM 0 HA PRO A 28 6.522 12.977 1.858 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.287 11.708 -0.578 1.00 0.00 H new ATOM 0 HB3 PRO A 28 7.654 11.425 0.482 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.123 9.740 0.176 1.00 0.00 H new ATOM 0 HG3 PRO A 28 6.782 9.189 0.289 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.187 9.165 2.494 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.891 9.547 2.645 1.00 0.00 H new ATOM 460 N LEU A 29 3.443 12.240 1.032 1.00 0.00 N ATOM 461 CA LEU A 29 2.145 12.893 0.821 1.00 0.00 C ATOM 462 C LEU A 29 1.916 14.022 1.840 1.00 0.00 C ATOM 463 O LEU A 29 1.582 15.147 1.472 1.00 0.00 O ATOM 464 CB LEU A 29 1.020 11.847 0.896 1.00 0.00 C ATOM 465 CG LEU A 29 -0.379 12.396 0.553 1.00 0.00 C ATOM 466 CD1 LEU A 29 -0.450 13.019 -0.850 1.00 0.00 C ATOM 467 CD2 LEU A 29 -1.395 11.251 0.653 1.00 0.00 C ATOM 0 H LEU A 29 3.373 11.232 1.173 1.00 0.00 H new ATOM 0 HA LEU A 29 2.141 13.346 -0.170 1.00 0.00 H new ATOM 0 HB2 LEU A 29 1.254 11.029 0.214 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.996 11.427 1.902 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.606 13.190 1.265 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.459 13.388 -1.034 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.256 13.846 -0.917 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.198 12.265 -1.596 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.390 11.625 0.413 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.125 10.462 -0.049 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.393 10.850 1.667 1.00 0.00 H new ATOM 479 N MET A 30 2.125 13.714 3.126 1.00 0.00 N ATOM 480 CA MET A 30 2.019 14.649 4.247 1.00 0.00 C ATOM 481 C MET A 30 2.973 15.845 4.089 1.00 0.00 C ATOM 482 O MET A 30 2.557 16.984 4.285 1.00 0.00 O ATOM 483 CB MET A 30 2.261 13.892 5.564 1.00 0.00 C ATOM 484 CG MET A 30 1.917 14.734 6.804 1.00 0.00 C ATOM 485 SD MET A 30 2.216 13.940 8.409 1.00 0.00 S ATOM 486 CE MET A 30 1.070 12.543 8.319 1.00 0.00 C ATOM 0 H MET A 30 2.382 12.772 3.422 1.00 0.00 H new ATOM 0 HA MET A 30 1.013 15.067 4.262 1.00 0.00 H new ATOM 0 HB2 MET A 30 1.662 12.982 5.570 1.00 0.00 H new ATOM 0 HB3 MET A 30 3.306 13.586 5.616 1.00 0.00 H new ATOM 0 HG2 MET A 30 2.495 15.657 6.764 1.00 0.00 H new ATOM 0 HG3 MET A 30 0.865 15.014 6.749 1.00 0.00 H new ATOM 0 HE1 MET A 30 1.005 12.062 9.295 1.00 0.00 H new ATOM 0 HE2 MET A 30 0.083 12.900 8.024 1.00 0.00 H new ATOM 0 HE3 MET A 30 1.430 11.824 7.584 1.00 0.00 H new ATOM 496 N ALA A 31 4.234 15.594 3.711 1.00 0.00 N ATOM 497 CA ALA A 31 5.226 16.624 3.399 1.00 0.00 C ATOM 498 C ALA A 31 4.788 17.518 2.221 1.00 0.00 C ATOM 499 O ALA A 31 4.861 18.742 2.313 1.00 0.00 O ATOM 500 CB ALA A 31 6.585 15.964 3.130 1.00 0.00 C ATOM 0 H ALA A 31 4.598 14.646 3.612 1.00 0.00 H new ATOM 0 HA ALA A 31 5.317 17.283 4.262 1.00 0.00 H new ATOM 0 HB1 ALA A 31 7.323 16.732 2.898 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.902 15.411 4.014 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.496 15.279 2.287 1.00 0.00 H new ATOM 506 N ALA A 32 4.326 16.907 1.118 1.00 0.00 N ATOM 507 CA ALA A 32 3.832 17.589 -0.080 1.00 0.00 C ATOM 508 C ALA A 32 2.633 18.513 0.212 1.00 0.00 C ATOM 509 O ALA A 32 2.632 19.671 -0.203 1.00 0.00 O ATOM 510 CB ALA A 32 3.493 16.551 -1.160 1.00 0.00 C ATOM 0 H ALA A 32 4.287 15.891 1.037 1.00 0.00 H new ATOM 0 HA ALA A 32 4.626 18.240 -0.445 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.125 17.060 -2.051 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.388 15.981 -1.411 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.725 15.874 -0.786 1.00 0.00 H new ATOM 516 N ILE A 33 1.620 18.007 0.932 1.00 0.00 N ATOM 517 CA ILE A 33 0.465 18.783 1.401 1.00 0.00 C ATOM 518 C ILE A 33 0.903 19.874 2.402 1.00 0.00 C ATOM 519 O ILE A 33 0.476 21.021 2.279 1.00 0.00 O ATOM 520 CB ILE A 33 -0.610 17.833 1.989 1.00 0.00 C ATOM 521 CG1 ILE A 33 -1.172 16.910 0.882 1.00 0.00 C ATOM 522 CG2 ILE A 33 -1.761 18.621 2.645 1.00 0.00 C ATOM 523 CD1 ILE A 33 -2.064 15.786 1.423 1.00 0.00 C ATOM 0 H ILE A 33 1.582 17.026 1.209 1.00 0.00 H new ATOM 0 HA ILE A 33 0.015 19.302 0.555 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.131 17.227 2.758 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.745 17.510 0.175 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.342 16.471 0.329 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.497 17.924 3.047 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.366 19.237 3.453 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.235 19.260 1.900 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.424 15.177 0.594 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.489 15.163 2.108 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.914 16.218 1.952 1.00 0.00 H new