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=-1) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl -175:sc= 0 (180deg=-0.0199) 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 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 66 N ALA A 5 -3.554 -20.968 1.163 1.00 0.00 N ATOM 67 CA ALA A 5 -2.368 -20.196 0.780 1.00 0.00 C ATOM 68 C ALA A 5 -2.635 -19.149 -0.317 1.00 0.00 C ATOM 69 O ALA A 5 -2.036 -18.075 -0.302 1.00 0.00 O ATOM 70 CB ALA A 5 -1.255 -21.165 0.355 1.00 0.00 C ATOM 0 HA ALA A 5 -2.059 -19.623 1.654 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.369 -20.598 0.068 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.010 -21.825 1.187 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.595 -21.760 -0.493 1.00 0.00 H new ATOM 76 N THR A 6 -3.550 -19.441 -1.252 1.00 0.00 N ATOM 77 CA THR A 6 -3.956 -18.513 -2.314 1.00 0.00 C ATOM 78 C THR A 6 -4.828 -17.367 -1.770 1.00 0.00 C ATOM 79 O THR A 6 -4.684 -16.229 -2.209 1.00 0.00 O ATOM 80 CB THR A 6 -4.668 -19.261 -3.463 1.00 0.00 C ATOM 81 OG1 THR A 6 -3.879 -20.346 -3.915 1.00 0.00 O ATOM 82 CG2 THR A 6 -4.924 -18.353 -4.673 1.00 0.00 C ATOM 0 H THR A 6 -4.034 -20.338 -1.292 1.00 0.00 H new ATOM 0 HA THR A 6 -3.049 -18.063 -2.717 1.00 0.00 H new ATOM 0 HB THR A 6 -5.618 -19.607 -3.056 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.346 -20.810 -4.641 1.00 0.00 H new ATOM 0 HG21 THR A 6 -5.426 -18.922 -5.455 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.554 -17.515 -4.373 1.00 0.00 H new ATOM 0 HG23 THR A 6 -3.974 -17.975 -5.052 1.00 0.00 H new ATOM 90 N ILE A 7 -5.714 -17.642 -0.799 1.00 0.00 N ATOM 91 CA ILE A 7 -6.656 -16.665 -0.234 1.00 0.00 C ATOM 92 C ILE A 7 -5.902 -15.767 0.759 1.00 0.00 C ATOM 93 O ILE A 7 -5.980 -14.542 0.709 1.00 0.00 O ATOM 94 CB ILE A 7 -7.850 -17.396 0.424 1.00 0.00 C ATOM 95 CG1 ILE A 7 -8.575 -18.298 -0.602 1.00 0.00 C ATOM 96 CG2 ILE A 7 -8.835 -16.382 1.038 1.00 0.00 C ATOM 97 CD1 ILE A 7 -9.675 -19.168 0.020 1.00 0.00 C ATOM 0 H ILE A 7 -5.796 -18.567 -0.378 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.068 -16.032 -1.021 1.00 0.00 H new ATOM 0 HB ILE A 7 -7.462 -18.029 1.222 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.014 -17.672 -1.379 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -7.843 -18.943 -1.088 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -9.668 -16.915 1.496 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.322 -15.790 1.796 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.212 -15.722 0.257 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -10.141 -19.775 -0.756 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -9.239 -19.820 0.777 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -10.427 -18.528 0.482 1.00 0.00 H new ATOM 109 N LEU A 8 -5.108 -16.406 1.624 1.00 0.00 N ATOM 110 CA LEU A 8 -4.035 -15.818 2.409 1.00 0.00 C ATOM 111 C LEU A 8 -3.147 -14.889 1.559 1.00 0.00 C ATOM 112 O LEU A 8 -2.989 -13.719 1.892 1.00 0.00 O ATOM 113 CB LEU A 8 -3.236 -16.985 3.012 1.00 0.00 C ATOM 114 CG LEU A 8 -2.059 -16.564 3.914 1.00 0.00 C ATOM 115 CD1 LEU A 8 -2.525 -15.733 5.120 1.00 0.00 C ATOM 116 CD2 LEU A 8 -1.318 -17.817 4.405 1.00 0.00 C ATOM 0 H LEU A 8 -5.209 -17.406 1.800 1.00 0.00 H new ATOM 0 HA LEU A 8 -4.439 -15.185 3.199 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.915 -17.610 3.592 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.851 -17.601 2.200 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.392 -15.938 3.321 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.663 -15.458 5.728 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.024 -14.830 4.769 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -3.220 -16.321 5.720 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.485 -17.521 5.043 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.004 -18.446 4.972 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.938 -18.374 3.549 1.00 0.00 H new ATOM 128 N GLY A 9 -2.585 -15.388 0.449 1.00 0.00 N ATOM 129 CA GLY A 9 -1.724 -14.608 -0.437 1.00 0.00 C ATOM 130 C GLY A 9 -2.453 -13.473 -1.189 1.00 0.00 C ATOM 131 O GLY A 9 -1.871 -12.416 -1.423 1.00 0.00 O ATOM 0 H GLY A 9 -2.719 -16.352 0.143 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.913 -14.177 0.150 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.269 -15.278 -1.166 1.00 0.00 H new ATOM 135 N GLN A 10 -3.739 -13.647 -1.528 1.00 0.00 N ATOM 136 CA GLN A 10 -4.616 -12.560 -1.970 1.00 0.00 C ATOM 137 C GLN A 10 -4.740 -11.469 -0.883 1.00 0.00 C ATOM 138 O GLN A 10 -4.585 -10.281 -1.169 1.00 0.00 O ATOM 139 CB GLN A 10 -5.985 -13.143 -2.363 1.00 0.00 C ATOM 140 CG GLN A 10 -5.986 -13.747 -3.778 1.00 0.00 C ATOM 141 CD GLN A 10 -7.301 -14.468 -4.079 1.00 0.00 C ATOM 142 OE1 GLN A 10 -7.400 -15.684 -3.959 1.00 0.00 O ATOM 143 NE2 GLN A 10 -8.333 -13.726 -4.468 1.00 0.00 N ATOM 0 H GLN A 10 -4.201 -14.556 -1.502 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.183 -12.076 -2.845 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.269 -13.911 -1.644 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.740 -12.359 -2.306 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -5.827 -12.957 -4.512 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.156 -14.446 -3.877 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -8.228 -12.716 -4.561 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -9.230 -14.167 -4.673 1.00 0.00 H new ATOM 152 N ALA A 11 -4.971 -11.864 0.378 1.00 0.00 N ATOM 153 CA ALA A 11 -4.948 -10.952 1.522 1.00 0.00 C ATOM 154 C ALA A 11 -3.562 -10.314 1.755 1.00 0.00 C ATOM 155 O ALA A 11 -3.496 -9.158 2.161 1.00 0.00 O ATOM 156 CB ALA A 11 -5.481 -11.657 2.776 1.00 0.00 C ATOM 0 H ALA A 11 -5.180 -12.830 0.630 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.613 -10.120 1.290 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.458 -10.967 3.619 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -6.506 -11.983 2.602 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.858 -12.523 2.999 1.00 0.00 H new ATOM 162 N ILE A 12 -2.458 -11.016 1.454 1.00 0.00 N ATOM 163 CA ILE A 12 -1.102 -10.452 1.450 1.00 0.00 C ATOM 164 C ILE A 12 -0.988 -9.340 0.404 1.00 0.00 C ATOM 165 O ILE A 12 -0.548 -8.240 0.727 1.00 0.00 O ATOM 166 CB ILE A 12 -0.040 -11.553 1.224 1.00 0.00 C ATOM 167 CG1 ILE A 12 0.123 -12.447 2.465 1.00 0.00 C ATOM 168 CG2 ILE A 12 1.326 -11.017 0.764 1.00 0.00 C ATOM 169 CD1 ILE A 12 0.925 -11.751 3.566 1.00 0.00 C ATOM 0 H ILE A 12 -2.484 -12.004 1.203 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.910 -10.014 2.429 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.427 -12.156 0.402 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.860 -12.719 2.849 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.622 -13.374 2.182 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.016 -11.849 0.627 1.00 0.00 H new ATOM 0 HG22 ILE A 12 1.209 -10.484 -0.180 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.723 -10.337 1.518 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.017 -12.416 4.425 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.918 -11.502 3.191 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.412 -10.838 3.868 1.00 0.00 H new ATOM 181 N ALA A 13 -1.402 -9.615 -0.841 1.00 0.00 N ATOM 182 CA ALA A 13 -1.443 -8.636 -1.921 1.00 0.00 C ATOM 183 C ALA A 13 -2.210 -7.371 -1.493 1.00 0.00 C ATOM 184 O ALA A 13 -1.715 -6.260 -1.672 1.00 0.00 O ATOM 185 CB ALA A 13 -2.041 -9.289 -3.173 1.00 0.00 C ATOM 0 H ALA A 13 -1.722 -10.541 -1.124 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.430 -8.311 -2.159 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.074 -8.560 -3.983 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.424 -10.136 -3.472 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.051 -9.635 -2.956 1.00 0.00 H new ATOM 191 N PHE A 14 -3.383 -7.547 -0.864 1.00 0.00 N ATOM 192 CA PHE A 14 -4.175 -6.451 -0.302 1.00 0.00 C ATOM 193 C PHE A 14 -3.429 -5.686 0.814 1.00 0.00 C ATOM 194 O PHE A 14 -3.226 -4.478 0.708 1.00 0.00 O ATOM 195 CB PHE A 14 -5.534 -6.991 0.176 1.00 0.00 C ATOM 196 CG PHE A 14 -6.466 -5.926 0.733 1.00 0.00 C ATOM 197 CD1 PHE A 14 -7.089 -5.009 -0.143 1.00 0.00 C ATOM 198 CD2 PHE A 14 -6.664 -5.806 2.128 1.00 0.00 C ATOM 199 CE1 PHE A 14 -7.923 -3.991 0.370 1.00 0.00 C ATOM 200 CE2 PHE A 14 -7.500 -4.792 2.641 1.00 0.00 C ATOM 201 CZ PHE A 14 -8.132 -3.887 1.762 1.00 0.00 C ATOM 0 H PHE A 14 -3.809 -8.464 -0.732 1.00 0.00 H new ATOM 0 HA PHE A 14 -4.345 -5.717 -1.090 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -6.028 -7.490 -0.658 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -5.363 -7.746 0.943 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -6.927 -5.087 -1.208 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.174 -6.492 2.803 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.400 -3.293 -0.302 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.656 -4.708 3.706 1.00 0.00 H new ATOM 0 HZ PHE A 14 -8.776 -3.114 2.155 1.00 0.00 H new ATOM 211 N VAL A 15 -3.022 -6.375 1.890 1.00 0.00 N ATOM 212 CA VAL A 15 -2.421 -5.775 3.084 1.00 0.00 C ATOM 213 C VAL A 15 -1.084 -5.095 2.757 1.00 0.00 C ATOM 214 O VAL A 15 -0.894 -3.933 3.112 1.00 0.00 O ATOM 215 CB VAL A 15 -2.298 -6.819 4.218 1.00 0.00 C ATOM 216 CG1 VAL A 15 -1.472 -6.294 5.407 1.00 0.00 C ATOM 217 CG2 VAL A 15 -3.689 -7.215 4.744 1.00 0.00 C ATOM 0 H VAL A 15 -3.105 -7.390 1.953 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.083 -4.988 3.445 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.790 -7.681 3.786 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -1.414 -7.063 6.177 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -0.467 -6.043 5.069 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.950 -5.404 5.817 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.581 -7.950 5.541 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -4.196 -6.332 5.132 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.276 -7.644 3.932 1.00 0.00 H new ATOM 227 N LEU A 16 -0.168 -5.787 2.061 1.00 0.00 N ATOM 228 CA LEU A 16 1.074 -5.182 1.570 1.00 0.00 C ATOM 229 C LEU A 16 0.826 -3.871 0.793 1.00 0.00 C ATOM 230 O LEU A 16 1.495 -2.874 1.064 1.00 0.00 O ATOM 231 CB LEU A 16 1.910 -6.171 0.740 1.00 0.00 C ATOM 232 CG LEU A 16 2.530 -7.323 1.559 1.00 0.00 C ATOM 233 CD1 LEU A 16 3.287 -8.243 0.588 1.00 0.00 C ATOM 234 CD2 LEU A 16 3.516 -6.837 2.636 1.00 0.00 C ATOM 0 H LEU A 16 -0.269 -6.774 1.826 1.00 0.00 H new ATOM 0 HA LEU A 16 1.655 -4.924 2.456 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.279 -6.595 -0.041 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.710 -5.623 0.242 1.00 0.00 H new ATOM 0 HG LEU A 16 1.718 -7.838 2.073 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.736 -9.067 1.143 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.593 -8.640 -0.153 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.070 -7.676 0.085 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.917 -7.695 3.176 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.333 -6.293 2.162 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.998 -6.179 3.333 1.00 0.00 H new ATOM 246 N PHE A 17 -0.153 -3.842 -0.128 1.00 0.00 N ATOM 247 CA PHE A 17 -0.565 -2.625 -0.845 1.00 0.00 C ATOM 248 C PHE A 17 -0.984 -1.511 0.121 1.00 0.00 C ATOM 249 O PHE A 17 -0.415 -0.421 0.128 1.00 0.00 O ATOM 250 CB PHE A 17 -1.736 -2.929 -1.794 1.00 0.00 C ATOM 251 CG PHE A 17 -1.951 -1.869 -2.861 1.00 0.00 C ATOM 252 CD1 PHE A 17 -1.218 -1.921 -4.069 1.00 0.00 C ATOM 253 CD2 PHE A 17 -2.810 -0.774 -2.610 1.00 0.00 C ATOM 254 CE1 PHE A 17 -1.359 -0.895 -5.027 1.00 0.00 C ATOM 255 CE2 PHE A 17 -2.947 0.253 -3.568 1.00 0.00 C ATOM 256 CZ PHE A 17 -2.224 0.192 -4.777 1.00 0.00 C ATOM 0 H PHE A 17 -0.684 -4.670 -0.397 1.00 0.00 H new ATOM 0 HA PHE A 17 0.298 -2.284 -1.417 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.559 -3.889 -2.279 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.649 -3.032 -1.208 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.549 -2.747 -4.259 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.362 -0.724 -1.683 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.805 -0.941 -5.953 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.606 1.086 -3.375 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.332 0.977 -5.511 1.00 0.00 H new ATOM 266 N VAL A 18 -2.007 -1.813 0.927 1.00 0.00 N ATOM 267 CA VAL A 18 -2.587 -0.902 1.923 1.00 0.00 C ATOM 268 C VAL A 18 -1.523 -0.294 2.858 1.00 0.00 C ATOM 269 O VAL A 18 -1.531 0.913 3.095 1.00 0.00 O ATOM 270 CB VAL A 18 -3.723 -1.611 2.698 1.00 0.00 C ATOM 271 CG1 VAL A 18 -4.207 -0.797 3.912 1.00 0.00 C ATOM 272 CG2 VAL A 18 -4.932 -1.860 1.779 1.00 0.00 C ATOM 0 H VAL A 18 -2.468 -2.723 0.905 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.021 -0.055 1.391 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.305 -2.554 3.052 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.004 -1.340 4.420 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.377 -0.643 4.601 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.583 0.169 3.576 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.720 -2.359 2.342 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.304 -0.908 1.401 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.629 -2.490 0.942 1.00 0.00 H new ATOM 282 N LEU A 19 -0.596 -1.100 3.388 1.00 0.00 N ATOM 283 CA LEU A 19 0.470 -0.605 4.260 1.00 0.00 C ATOM 284 C LEU A 19 1.610 0.097 3.502 1.00 0.00 C ATOM 285 O LEU A 19 2.192 1.047 4.022 1.00 0.00 O ATOM 286 CB LEU A 19 1.047 -1.714 5.125 1.00 0.00 C ATOM 287 CG LEU A 19 0.067 -2.443 6.044 1.00 0.00 C ATOM 288 CD1 LEU A 19 0.772 -3.602 6.763 1.00 0.00 C ATOM 289 CD2 LEU A 19 -0.616 -1.516 7.063 1.00 0.00 C ATOM 0 H LEU A 19 -0.565 -2.106 3.225 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.009 0.141 4.894 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.512 -2.450 4.470 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.840 -1.289 5.740 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.724 -2.835 5.405 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.062 -4.112 7.414 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.159 -4.306 6.026 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.596 -3.212 7.360 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.298 -2.097 7.683 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.140 -1.049 7.694 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.175 -0.743 6.535 1.00 0.00 H new ATOM 301 N PHE A 20 1.930 -0.337 2.274 1.00 0.00 N ATOM 302 CA PHE A 20 2.801 0.421 1.374 1.00 0.00 C ATOM 303 C PHE A 20 2.227 1.830 1.137 1.00 0.00 C ATOM 304 O PHE A 20 2.964 2.808 1.218 1.00 0.00 O ATOM 305 CB PHE A 20 3.017 -0.361 0.067 1.00 0.00 C ATOM 306 CG PHE A 20 3.910 0.325 -0.955 1.00 0.00 C ATOM 307 CD1 PHE A 20 3.354 1.224 -1.894 1.00 0.00 C ATOM 308 CD2 PHE A 20 5.294 0.034 -1.002 1.00 0.00 C ATOM 309 CE1 PHE A 20 4.170 1.813 -2.882 1.00 0.00 C ATOM 310 CE2 PHE A 20 6.106 0.611 -2.000 1.00 0.00 C ATOM 311 CZ PHE A 20 5.544 1.495 -2.945 1.00 0.00 C ATOM 0 H PHE A 20 1.594 -1.217 1.882 1.00 0.00 H new ATOM 0 HA PHE A 20 3.780 0.552 1.834 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.448 -1.332 0.310 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.046 -0.549 -0.390 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.301 1.460 -1.855 1.00 0.00 H new ATOM 0 HD2 PHE A 20 5.730 -0.632 -0.272 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.744 2.508 -3.591 1.00 0.00 H new ATOM 0 HE2 PHE A 20 7.159 0.376 -2.041 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.164 1.928 -3.716 1.00 0.00 H new ATOM 321 N CYS A 21 0.904 1.964 0.952 1.00 0.00 N ATOM 322 CA CYS A 21 0.236 3.258 1.061 1.00 0.00 C ATOM 323 C CYS A 21 0.428 3.874 2.466 1.00 0.00 C ATOM 324 O CYS A 21 0.776 5.052 2.560 1.00 0.00 O ATOM 325 CB CYS A 21 -1.239 3.149 0.634 1.00 0.00 C ATOM 326 SG CYS A 21 -2.009 4.790 0.565 1.00 0.00 S ATOM 0 H CYS A 21 0.281 1.188 0.726 1.00 0.00 H new ATOM 0 HA CYS A 21 0.706 3.955 0.367 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.306 2.669 -0.342 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.781 2.517 1.338 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.251 4.671 0.201 1.00 0.00 H new ATOM 332 N MET A 22 0.274 3.096 3.555 1.00 0.00 N ATOM 333 CA MET A 22 0.397 3.618 4.919 1.00 0.00 C ATOM 334 C MET A 22 1.805 4.155 5.265 1.00 0.00 C ATOM 335 O MET A 22 1.937 4.882 6.248 1.00 0.00 O ATOM 336 CB MET A 22 -0.088 2.570 5.937 1.00 0.00 C ATOM 337 CG MET A 22 -0.451 3.171 7.305 1.00 0.00 C ATOM 338 SD MET A 22 -1.183 2.024 8.505 1.00 0.00 S ATOM 339 CE MET A 22 -2.835 1.810 7.800 1.00 0.00 C ATOM 0 H MET A 22 0.063 2.099 3.510 1.00 0.00 H new ATOM 0 HA MET A 22 -0.252 4.492 4.977 1.00 0.00 H new ATOM 0 HB2 MET A 22 -0.959 2.056 5.531 1.00 0.00 H new ATOM 0 HB3 MET A 22 0.690 1.819 6.073 1.00 0.00 H new ATOM 0 HG2 MET A 22 0.451 3.598 7.743 1.00 0.00 H new ATOM 0 HG3 MET A 22 -1.148 3.993 7.145 1.00 0.00 H new ATOM 0 HE1 MET A 22 -3.441 1.201 8.471 1.00 0.00 H new ATOM 0 HE2 MET A 22 -3.305 2.785 7.672 1.00 0.00 H new ATOM 0 HE3 MET A 22 -2.756 1.315 6.832 1.00 0.00 H new ATOM 349 N LYS A 23 2.848 3.801 4.488 1.00 0.00 N ATOM 350 CA LYS A 23 4.245 4.129 4.796 1.00 0.00 C ATOM 351 C LYS A 23 5.048 4.748 3.645 1.00 0.00 C ATOM 352 O LYS A 23 5.770 5.722 3.845 1.00 0.00 O ATOM 353 CB LYS A 23 4.964 2.852 5.284 1.00 0.00 C ATOM 354 CG LYS A 23 6.095 3.189 6.265 1.00 0.00 C ATOM 355 CD LYS A 23 6.806 1.912 6.736 1.00 0.00 C ATOM 356 CE LYS A 23 7.933 2.249 7.723 1.00 0.00 C ATOM 357 NZ LYS A 23 8.626 1.032 8.193 1.00 0.00 N ATOM 0 H LYS A 23 2.738 3.274 3.622 1.00 0.00 H new ATOM 0 HA LYS A 23 4.201 4.901 5.565 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.246 2.190 5.767 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.370 2.312 4.429 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.813 3.854 5.785 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.690 3.723 7.124 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.087 1.244 7.211 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.215 1.380 5.877 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.651 2.915 7.243 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.521 2.787 8.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.381 1.297 8.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.946 0.408 8.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.040 0.533 7.380 1.00 0.00 H new ATOM 371 N TYR A 24 4.981 4.153 2.454 1.00 0.00 N ATOM 372 CA TYR A 24 5.694 4.622 1.269 1.00 0.00 C ATOM 373 C TYR A 24 5.081 5.913 0.689 1.00 0.00 C ATOM 374 O TYR A 24 5.770 6.657 -0.007 1.00 0.00 O ATOM 375 CB TYR A 24 5.744 3.488 0.228 1.00 0.00 C ATOM 376 CG TYR A 24 6.978 3.524 -0.651 1.00 0.00 C ATOM 377 CD1 TYR A 24 6.986 4.279 -1.844 1.00 0.00 C ATOM 378 CD2 TYR A 24 8.147 2.844 -0.242 1.00 0.00 C ATOM 379 CE1 TYR A 24 8.152 4.332 -2.634 1.00 0.00 C ATOM 380 CE2 TYR A 24 9.311 2.896 -1.033 1.00 0.00 C ATOM 381 CZ TYR A 24 9.312 3.639 -2.232 1.00 0.00 C ATOM 382 OH TYR A 24 10.435 3.690 -3.004 1.00 0.00 O ATOM 0 H TYR A 24 4.420 3.318 2.284 1.00 0.00 H new ATOM 0 HA TYR A 24 6.712 4.885 1.556 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.705 2.529 0.745 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.857 3.546 -0.403 1.00 0.00 H new ATOM 0 HD1 TYR A 24 6.100 4.815 -2.151 1.00 0.00 H new ATOM 0 HD2 TYR A 24 8.148 2.282 0.680 1.00 0.00 H new ATOM 0 HE1 TYR A 24 8.157 4.905 -3.550 1.00 0.00 H new ATOM 0 HE2 TYR A 24 10.201 2.368 -0.722 1.00 0.00 H new ATOM 0 HH TYR A 24 11.145 3.160 -2.585 1.00 0.00 H new ATOM 392 N VAL A 25 3.793 6.173 0.974 1.00 0.00 N ATOM 393 CA VAL A 25 3.016 7.298 0.437 1.00 0.00 C ATOM 394 C VAL A 25 2.691 8.329 1.532 1.00 0.00 C ATOM 395 O VAL A 25 2.858 9.525 1.306 1.00 0.00 O ATOM 396 CB VAL A 25 1.746 6.786 -0.281 1.00 0.00 C ATOM 397 CG1 VAL A 25 0.934 7.944 -0.885 1.00 0.00 C ATOM 398 CG2 VAL A 25 2.099 5.790 -1.401 1.00 0.00 C ATOM 0 H VAL A 25 3.249 5.585 1.605 1.00 0.00 H new ATOM 0 HA VAL A 25 3.625 7.815 -0.305 1.00 0.00 H new ATOM 0 HB VAL A 25 1.144 6.282 0.475 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.049 7.547 -1.382 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.630 8.627 -0.092 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.547 8.479 -1.610 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.184 5.449 -1.886 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.738 6.280 -2.135 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.625 4.935 -0.975 1.00 0.00 H new ATOM 408 N TRP A 26 2.228 7.889 2.713 1.00 0.00 N ATOM 409 CA TRP A 26 1.782 8.761 3.810 1.00 0.00 C ATOM 410 C TRP A 26 2.760 9.910 4.160 1.00 0.00 C ATOM 411 O TRP A 26 2.386 11.069 3.994 1.00 0.00 O ATOM 412 CB TRP A 26 1.389 7.900 5.028 1.00 0.00 C ATOM 413 CG TRP A 26 -0.015 7.358 5.055 1.00 0.00 C ATOM 414 CD1 TRP A 26 -0.815 7.150 3.982 1.00 0.00 C ATOM 415 CD2 TRP A 26 -0.812 6.969 6.217 1.00 0.00 C ATOM 416 NE1 TRP A 26 -2.038 6.656 4.386 1.00 0.00 N ATOM 417 CE2 TRP A 26 -2.096 6.534 5.758 1.00 0.00 C ATOM 418 CE3 TRP A 26 -0.581 6.939 7.615 1.00 0.00 C ATOM 419 CZ2 TRP A 26 -3.101 6.096 6.641 1.00 0.00 C ATOM 420 CZ3 TRP A 26 -1.584 6.507 8.511 1.00 0.00 C ATOM 421 CH2 TRP A 26 -2.842 6.089 8.027 1.00 0.00 C ATOM 0 H TRP A 26 2.152 6.897 2.936 1.00 0.00 H new ATOM 0 HA TRP A 26 0.898 9.293 3.459 1.00 0.00 H new ATOM 0 HB2 TRP A 26 2.079 7.058 5.085 1.00 0.00 H new ATOM 0 HB3 TRP A 26 1.540 8.497 5.928 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -0.535 7.343 2.957 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -2.800 6.413 3.753 1.00 0.00 H new ATOM 0 HE3 TRP A 26 0.378 7.252 8.002 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -4.058 5.770 6.262 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -1.387 6.497 9.573 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -3.606 5.764 8.718 1.00 0.00 H new ATOM 432 N PRO A 27 3.995 9.646 4.631 1.00 0.00 N ATOM 433 CA PRO A 27 4.981 10.680 4.951 1.00 0.00 C ATOM 434 C PRO A 27 5.260 11.702 3.824 1.00 0.00 C ATOM 435 O PRO A 27 5.131 12.898 4.083 1.00 0.00 O ATOM 436 CB PRO A 27 6.233 9.960 5.476 1.00 0.00 C ATOM 437 CG PRO A 27 6.010 8.489 5.120 1.00 0.00 C ATOM 438 CD PRO A 27 4.494 8.341 5.016 1.00 0.00 C ATOM 0 HA PRO A 27 4.572 11.334 5.721 1.00 0.00 H new ATOM 0 HB2 PRO A 27 7.138 10.348 5.009 1.00 0.00 H new ATOM 0 HB3 PRO A 27 6.346 10.095 6.552 1.00 0.00 H new ATOM 0 HG2 PRO A 27 6.498 8.230 4.181 1.00 0.00 H new ATOM 0 HG3 PRO A 27 6.421 7.830 5.885 1.00 0.00 H new ATOM 0 HD2 PRO A 27 4.225 7.586 4.277 1.00 0.00 H new ATOM 0 HD3 PRO A 27 4.066 8.024 5.967 1.00 0.00 H new ATOM 446 N PRO A 28 5.631 11.314 2.584 1.00 0.00 N ATOM 447 CA PRO A 28 5.863 12.280 1.511 1.00 0.00 C ATOM 448 C PRO A 28 4.586 13.029 1.086 1.00 0.00 C ATOM 449 O PRO A 28 4.650 14.232 0.832 1.00 0.00 O ATOM 450 CB PRO A 28 6.523 11.502 0.365 1.00 0.00 C ATOM 451 CG PRO A 28 6.044 10.070 0.592 1.00 0.00 C ATOM 452 CD PRO A 28 5.961 9.974 2.118 1.00 0.00 C ATOM 0 HA PRO A 28 6.519 13.081 1.851 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.213 11.880 -0.609 1.00 0.00 H new ATOM 0 HB3 PRO A 28 7.610 11.574 0.404 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.077 9.888 0.123 1.00 0.00 H new ATOM 0 HG3 PRO A 28 6.741 9.341 0.179 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.200 9.256 2.424 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.907 9.635 2.540 1.00 0.00 H new ATOM 460 N LEU A 29 3.422 12.360 1.057 1.00 0.00 N ATOM 461 CA LEU A 29 2.112 13.010 0.902 1.00 0.00 C ATOM 462 C LEU A 29 1.927 14.113 1.955 1.00 0.00 C ATOM 463 O LEU A 29 1.605 15.252 1.618 1.00 0.00 O ATOM 464 CB LEU A 29 0.991 11.954 0.975 1.00 0.00 C ATOM 465 CG LEU A 29 -0.411 12.455 0.567 1.00 0.00 C ATOM 466 CD1 LEU A 29 -1.256 11.269 0.072 1.00 0.00 C ATOM 467 CD2 LEU A 29 -1.164 13.132 1.727 1.00 0.00 C ATOM 0 H LEU A 29 3.364 11.345 1.141 1.00 0.00 H new ATOM 0 HA LEU A 29 2.061 13.487 -0.077 1.00 0.00 H new ATOM 0 HB2 LEU A 29 1.261 11.116 0.333 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.940 11.571 1.994 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.264 13.196 -0.219 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.246 11.623 -0.216 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.770 10.810 -0.789 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -1.352 10.532 0.870 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.143 13.464 1.381 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.290 12.421 2.543 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.593 13.991 2.079 1.00 0.00 H new ATOM 479 N MET A 30 2.167 13.779 3.229 1.00 0.00 N ATOM 480 CA MET A 30 2.083 14.707 4.356 1.00 0.00 C ATOM 481 C MET A 30 3.027 15.907 4.172 1.00 0.00 C ATOM 482 O MET A 30 2.597 17.050 4.295 1.00 0.00 O ATOM 483 CB MET A 30 2.365 13.954 5.667 1.00 0.00 C ATOM 484 CG MET A 30 2.076 14.822 6.902 1.00 0.00 C ATOM 485 SD MET A 30 2.333 13.995 8.495 1.00 0.00 S ATOM 486 CE MET A 30 1.925 15.355 9.614 1.00 0.00 C ATOM 0 H MET A 30 2.431 12.834 3.508 1.00 0.00 H new ATOM 0 HA MET A 30 1.073 15.114 4.401 1.00 0.00 H new ATOM 0 HB2 MET A 30 1.754 13.052 5.706 1.00 0.00 H new ATOM 0 HB3 MET A 30 3.407 13.634 5.684 1.00 0.00 H new ATOM 0 HG2 MET A 30 2.711 15.707 6.862 1.00 0.00 H new ATOM 0 HG3 MET A 30 1.044 15.168 6.851 1.00 0.00 H new ATOM 0 HE1 MET A 30 2.030 15.021 10.646 1.00 0.00 H new ATOM 0 HE2 MET A 30 2.601 16.191 9.432 1.00 0.00 H new ATOM 0 HE3 MET A 30 0.898 15.674 9.439 1.00 0.00 H new ATOM 496 N ALA A 31 4.301 15.646 3.848 1.00 0.00 N ATOM 497 CA ALA A 31 5.315 16.667 3.570 1.00 0.00 C ATOM 498 C ALA A 31 4.932 17.592 2.397 1.00 0.00 C ATOM 499 O ALA A 31 5.205 18.791 2.446 1.00 0.00 O ATOM 500 CB ALA A 31 6.668 15.986 3.320 1.00 0.00 C ATOM 0 H ALA A 31 4.662 14.695 3.771 1.00 0.00 H new ATOM 0 HA ALA A 31 5.385 17.312 4.446 1.00 0.00 H new ATOM 0 HB1 ALA A 31 7.424 16.744 3.113 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.957 15.417 4.203 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.585 15.314 2.466 1.00 0.00 H new ATOM 506 N ALA A 32 4.301 17.042 1.349 1.00 0.00 N ATOM 507 CA ALA A 32 3.793 17.780 0.196 1.00 0.00 C ATOM 508 C ALA A 32 2.598 18.686 0.556 1.00 0.00 C ATOM 509 O ALA A 32 2.642 19.891 0.310 1.00 0.00 O ATOM 510 CB ALA A 32 3.443 16.800 -0.934 1.00 0.00 C ATOM 0 H ALA A 32 4.128 16.039 1.284 1.00 0.00 H new ATOM 0 HA ALA A 32 4.581 18.449 -0.150 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.064 17.355 -1.792 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.336 16.246 -1.225 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.680 16.103 -0.588 1.00 0.00 H new ATOM 516 N ILE A 33 1.528 18.112 1.130 1.00 0.00 N ATOM 517 CA ILE A 33 0.294 18.822 1.494 1.00 0.00 C ATOM 518 C ILE A 33 0.537 19.833 2.633 1.00 0.00 C ATOM 519 O ILE A 33 0.190 21.006 2.500 1.00 0.00 O ATOM 520 CB ILE A 33 -0.822 17.806 1.836 1.00 0.00 C ATOM 521 CG1 ILE A 33 -1.178 16.878 0.650 1.00 0.00 C ATOM 522 CG2 ILE A 33 -2.092 18.503 2.359 1.00 0.00 C ATOM 523 CD1 ILE A 33 -1.777 17.582 -0.577 1.00 0.00 C ATOM 0 H ILE A 33 1.498 17.118 1.359 1.00 0.00 H new ATOM 0 HA ILE A 33 -0.039 19.406 0.636 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.413 17.181 2.630 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -0.277 16.349 0.341 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -1.886 16.126 0.998 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.850 17.754 2.587 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.853 19.064 3.262 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.473 19.185 1.598 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -1.991 16.845 -1.351 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -2.700 18.087 -0.292 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.066 18.314 -0.960 1.00 0.00 H new