USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=5 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= -0.361 X(o=-0.36,f=-0.25) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl 172:sc= 0 (180deg=-0.0903) USER MOD Single : A 23 LYS NZ :NH3+ 149:sc= 0.892 (180deg=-1.03!) 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 -3.312 -21.055 0.733 1.00 0.00 N ATOM 67 CA ALA A 5 -2.145 -20.267 0.324 1.00 0.00 C ATOM 68 C ALA A 5 -2.474 -19.145 -0.682 1.00 0.00 C ATOM 69 O ALA A 5 -1.885 -18.068 -0.608 1.00 0.00 O ATOM 70 CB ALA A 5 -1.060 -21.205 -0.222 1.00 0.00 C ATOM 0 HA ALA A 5 -1.777 -19.754 1.212 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.192 -20.620 -0.526 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.767 -21.912 0.554 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.449 -21.750 -1.082 1.00 0.00 H new ATOM 76 N THR A 6 -3.427 -19.372 -1.598 1.00 0.00 N ATOM 77 CA THR A 6 -3.903 -18.344 -2.539 1.00 0.00 C ATOM 78 C THR A 6 -4.784 -17.284 -1.848 1.00 0.00 C ATOM 79 O THR A 6 -4.761 -16.123 -2.250 1.00 0.00 O ATOM 80 CB THR A 6 -4.644 -18.980 -3.735 1.00 0.00 C ATOM 81 OG1 THR A 6 -3.821 -19.945 -4.365 1.00 0.00 O ATOM 82 CG2 THR A 6 -5.027 -17.950 -4.808 1.00 0.00 C ATOM 0 H THR A 6 -3.891 -20.274 -1.708 1.00 0.00 H new ATOM 0 HA THR A 6 -3.019 -17.831 -2.918 1.00 0.00 H new ATOM 0 HB THR A 6 -5.549 -19.427 -3.324 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.302 -20.342 -5.121 1.00 0.00 H new ATOM 0 HG21 THR A 6 -5.545 -18.452 -5.625 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.682 -17.196 -4.371 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.126 -17.470 -5.190 1.00 0.00 H new ATOM 90 N ILE A 7 -5.552 -17.655 -0.811 1.00 0.00 N ATOM 91 CA ILE A 7 -6.465 -16.752 -0.096 1.00 0.00 C ATOM 92 C ILE A 7 -5.639 -15.866 0.850 1.00 0.00 C ATOM 93 O ILE A 7 -5.733 -14.641 0.829 1.00 0.00 O ATOM 94 CB ILE A 7 -7.546 -17.565 0.659 1.00 0.00 C ATOM 95 CG1 ILE A 7 -8.382 -18.434 -0.309 1.00 0.00 C ATOM 96 CG2 ILE A 7 -8.471 -16.627 1.459 1.00 0.00 C ATOM 97 CD1 ILE A 7 -9.220 -19.496 0.417 1.00 0.00 C ATOM 0 H ILE A 7 -5.555 -18.606 -0.441 1.00 0.00 H new ATOM 0 HA ILE A 7 -6.992 -16.109 -0.801 1.00 0.00 H new ATOM 0 HB ILE A 7 -7.030 -18.231 1.351 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.043 -17.790 -0.889 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -7.715 -18.926 -1.017 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -9.223 -17.217 1.982 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.881 -16.066 2.184 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -8.963 -15.933 0.777 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -9.785 -20.075 -0.313 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -8.561 -20.161 0.975 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -9.910 -19.007 1.105 1.00 0.00 H new ATOM 109 N LEU A 8 -4.776 -16.515 1.635 1.00 0.00 N ATOM 110 CA LEU A 8 -3.652 -15.952 2.370 1.00 0.00 C ATOM 111 C LEU A 8 -2.860 -14.960 1.499 1.00 0.00 C ATOM 112 O LEU A 8 -2.744 -13.787 1.846 1.00 0.00 O ATOM 113 CB LEU A 8 -2.809 -17.148 2.853 1.00 0.00 C ATOM 114 CG LEU A 8 -1.706 -16.838 3.887 1.00 0.00 C ATOM 115 CD1 LEU A 8 -1.230 -18.157 4.518 1.00 0.00 C ATOM 116 CD2 LEU A 8 -0.493 -16.117 3.279 1.00 0.00 C ATOM 0 H LEU A 8 -4.855 -17.521 1.781 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.980 -15.365 3.228 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.483 -17.889 3.284 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.342 -17.610 1.983 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.142 -16.170 4.630 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.450 -17.949 5.251 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.069 -18.648 5.011 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.833 -18.810 3.741 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.246 -15.928 4.058 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.050 -16.741 2.503 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.813 -15.170 2.845 1.00 0.00 H new ATOM 128 N GLY A 9 -2.344 -15.406 0.344 1.00 0.00 N ATOM 129 CA GLY A 9 -1.589 -14.557 -0.575 1.00 0.00 C ATOM 130 C GLY A 9 -2.425 -13.435 -1.226 1.00 0.00 C ATOM 131 O GLY A 9 -1.897 -12.358 -1.498 1.00 0.00 O ATOM 0 H GLY A 9 -2.442 -16.370 0.025 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.755 -14.108 -0.036 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.162 -15.180 -1.361 1.00 0.00 H new ATOM 135 N GLN A 10 -3.735 -13.638 -1.438 1.00 0.00 N ATOM 136 CA GLN A 10 -4.660 -12.557 -1.803 1.00 0.00 C ATOM 137 C GLN A 10 -4.738 -11.501 -0.683 1.00 0.00 C ATOM 138 O GLN A 10 -4.659 -10.300 -0.951 1.00 0.00 O ATOM 139 CB GLN A 10 -6.035 -13.134 -2.193 1.00 0.00 C ATOM 140 CG GLN A 10 -7.049 -12.080 -2.683 1.00 0.00 C ATOM 141 CD GLN A 10 -7.897 -11.467 -1.564 1.00 0.00 C ATOM 142 OE1 GLN A 10 -8.935 -12.008 -1.196 1.00 0.00 O ATOM 143 NE2 GLN A 10 -7.491 -10.325 -1.018 1.00 0.00 N ATOM 0 H GLN A 10 -4.180 -14.553 -1.361 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.279 -12.039 -2.683 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.895 -13.878 -2.977 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.456 -13.653 -1.332 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -6.511 -11.283 -3.196 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -7.711 -12.540 -3.416 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -6.626 -9.888 -1.335 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -8.045 -9.886 -0.282 1.00 0.00 H new ATOM 152 N ALA A 11 -4.856 -11.936 0.580 1.00 0.00 N ATOM 153 CA ALA A 11 -4.778 -11.055 1.744 1.00 0.00 C ATOM 154 C ALA A 11 -3.401 -10.374 1.884 1.00 0.00 C ATOM 155 O ALA A 11 -3.343 -9.228 2.315 1.00 0.00 O ATOM 156 CB ALA A 11 -5.183 -11.813 3.015 1.00 0.00 C ATOM 0 H ALA A 11 -5.009 -12.916 0.819 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.490 -10.244 1.592 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.120 -11.144 3.873 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -6.206 -12.176 2.912 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.511 -12.659 3.164 1.00 0.00 H new ATOM 162 N ILE A 12 -2.303 -11.025 1.470 1.00 0.00 N ATOM 163 CA ILE A 12 -0.976 -10.404 1.358 1.00 0.00 C ATOM 164 C ILE A 12 -0.997 -9.271 0.329 1.00 0.00 C ATOM 165 O ILE A 12 -0.589 -8.155 0.640 1.00 0.00 O ATOM 166 CB ILE A 12 0.103 -11.459 1.019 1.00 0.00 C ATOM 167 CG1 ILE A 12 0.394 -12.372 2.222 1.00 0.00 C ATOM 168 CG2 ILE A 12 1.408 -10.859 0.468 1.00 0.00 C ATOM 169 CD1 ILE A 12 1.253 -11.673 3.276 1.00 0.00 C ATOM 0 H ILE A 12 -2.313 -12.009 1.201 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.716 -9.972 2.324 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.322 -12.058 0.214 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.547 -12.689 2.673 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.903 -13.273 1.879 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.115 -11.660 0.254 1.00 0.00 H new ATOM 0 HG22 ILE A 12 1.197 -10.308 -0.448 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.838 -10.183 1.207 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.434 -12.354 4.108 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.205 -11.380 2.833 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.733 -10.787 3.639 1.00 0.00 H new ATOM 181 N ALA A 13 -1.492 -9.547 -0.884 1.00 0.00 N ATOM 182 CA ALA A 13 -1.660 -8.556 -1.943 1.00 0.00 C ATOM 183 C ALA A 13 -2.443 -7.329 -1.443 1.00 0.00 C ATOM 184 O ALA A 13 -2.027 -6.195 -1.672 1.00 0.00 O ATOM 185 CB ALA A 13 -2.325 -9.220 -3.155 1.00 0.00 C ATOM 0 H ALA A 13 -1.791 -10.483 -1.157 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.682 -8.184 -2.250 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.453 -8.484 -3.949 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.696 -10.035 -3.514 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.299 -9.614 -2.865 1.00 0.00 H new ATOM 191 N PHE A 14 -3.538 -7.561 -0.701 1.00 0.00 N ATOM 192 CA PHE A 14 -4.323 -6.505 -0.057 1.00 0.00 C ATOM 193 C PHE A 14 -3.520 -5.736 1.017 1.00 0.00 C ATOM 194 O PHE A 14 -3.358 -4.521 0.917 1.00 0.00 O ATOM 195 CB PHE A 14 -5.621 -7.106 0.510 1.00 0.00 C ATOM 196 CG PHE A 14 -6.545 -6.090 1.162 1.00 0.00 C ATOM 197 CD1 PHE A 14 -7.251 -5.164 0.360 1.00 0.00 C ATOM 198 CD2 PHE A 14 -6.660 -6.027 2.570 1.00 0.00 C ATOM 199 CE1 PHE A 14 -8.082 -4.193 0.962 1.00 0.00 C ATOM 200 CE2 PHE A 14 -7.493 -5.059 3.170 1.00 0.00 C ATOM 201 CZ PHE A 14 -8.208 -4.144 2.366 1.00 0.00 C ATOM 0 H PHE A 14 -3.904 -8.498 -0.532 1.00 0.00 H new ATOM 0 HA PHE A 14 -4.579 -5.762 -0.812 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -6.159 -7.605 -0.296 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -5.364 -7.870 1.244 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -7.155 -5.199 -0.715 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.109 -6.721 3.187 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.621 -3.488 0.347 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.584 -5.018 4.245 1.00 0.00 H new ATOM 0 HZ PHE A 14 -8.850 -3.408 2.826 1.00 0.00 H new ATOM 211 N VAL A 15 -3.019 -6.431 2.050 1.00 0.00 N ATOM 212 CA VAL A 15 -2.361 -5.834 3.215 1.00 0.00 C ATOM 213 C VAL A 15 -1.076 -5.095 2.817 1.00 0.00 C ATOM 214 O VAL A 15 -0.904 -3.939 3.200 1.00 0.00 O ATOM 215 CB VAL A 15 -2.120 -6.897 4.313 1.00 0.00 C ATOM 216 CG1 VAL A 15 -1.232 -6.366 5.454 1.00 0.00 C ATOM 217 CG2 VAL A 15 -3.455 -7.355 4.926 1.00 0.00 C ATOM 0 H VAL A 15 -3.063 -7.449 2.096 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.028 -5.082 3.638 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.613 -7.730 3.826 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -1.092 -7.148 6.200 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -0.263 -6.069 5.053 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.712 -5.504 5.918 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.264 -8.103 5.696 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.964 -6.499 5.369 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.083 -7.788 4.148 1.00 0.00 H new ATOM 227 N LEU A 16 -0.190 -5.728 2.034 1.00 0.00 N ATOM 228 CA LEU A 16 0.993 -5.057 1.480 1.00 0.00 C ATOM 229 C LEU A 16 0.640 -3.726 0.779 1.00 0.00 C ATOM 230 O LEU A 16 1.271 -2.709 1.062 1.00 0.00 O ATOM 231 CB LEU A 16 1.794 -5.980 0.547 1.00 0.00 C ATOM 232 CG LEU A 16 2.517 -7.138 1.268 1.00 0.00 C ATOM 233 CD1 LEU A 16 3.223 -7.994 0.203 1.00 0.00 C ATOM 234 CD2 LEU A 16 3.572 -6.655 2.280 1.00 0.00 C ATOM 0 H LEU A 16 -0.272 -6.710 1.770 1.00 0.00 H new ATOM 0 HA LEU A 16 1.631 -4.813 2.330 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.119 -6.398 -0.200 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.532 -5.384 0.011 1.00 0.00 H new ATOM 0 HG LEU A 16 1.767 -7.700 1.825 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.743 -8.821 0.687 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.485 -8.388 -0.495 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.943 -7.380 -0.339 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.044 -7.516 2.753 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.329 -6.065 1.763 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.091 -6.041 3.042 1.00 0.00 H new ATOM 246 N PHE A 17 -0.386 -3.711 -0.090 1.00 0.00 N ATOM 247 CA PHE A 17 -0.894 -2.496 -0.744 1.00 0.00 C ATOM 248 C PHE A 17 -1.307 -1.428 0.275 1.00 0.00 C ATOM 249 O PHE A 17 -0.805 -0.305 0.271 1.00 0.00 O ATOM 250 CB PHE A 17 -2.105 -2.833 -1.631 1.00 0.00 C ATOM 251 CG PHE A 17 -2.420 -1.770 -2.669 1.00 0.00 C ATOM 252 CD1 PHE A 17 -1.768 -1.788 -3.922 1.00 0.00 C ATOM 253 CD2 PHE A 17 -3.294 -0.705 -2.349 1.00 0.00 C ATOM 254 CE1 PHE A 17 -2.003 -0.758 -4.859 1.00 0.00 C ATOM 255 CE2 PHE A 17 -3.527 0.326 -3.285 1.00 0.00 C ATOM 256 CZ PHE A 17 -2.883 0.299 -4.540 1.00 0.00 C ATOM 0 H PHE A 17 -0.891 -4.555 -0.360 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.082 -2.098 -1.353 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.919 -3.779 -2.139 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.979 -2.978 -0.996 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.088 -2.591 -4.164 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.784 -0.680 -1.387 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.510 -0.779 -5.820 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -4.198 1.136 -3.040 1.00 0.00 H new ATOM 0 HZ PHE A 17 -3.063 1.087 -5.257 1.00 0.00 H new ATOM 266 N VAL A 18 -2.248 -1.809 1.145 1.00 0.00 N ATOM 267 CA VAL A 18 -2.786 -0.962 2.216 1.00 0.00 C ATOM 268 C VAL A 18 -1.664 -0.320 3.055 1.00 0.00 C ATOM 269 O VAL A 18 -1.622 0.900 3.193 1.00 0.00 O ATOM 270 CB VAL A 18 -3.804 -1.750 3.072 1.00 0.00 C ATOM 271 CG1 VAL A 18 -4.205 -0.994 4.352 1.00 0.00 C ATOM 272 CG2 VAL A 18 -5.084 -2.034 2.265 1.00 0.00 C ATOM 0 H VAL A 18 -2.668 -2.738 1.124 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.326 -0.132 1.760 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.310 -2.680 3.353 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.921 -1.590 4.917 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.319 -0.816 4.962 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.659 -0.040 4.084 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.789 -2.589 2.884 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.536 -1.091 1.957 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.834 -2.623 1.382 1.00 0.00 H new ATOM 282 N LEU A 19 -0.732 -1.108 3.604 1.00 0.00 N ATOM 283 CA LEU A 19 0.361 -0.564 4.409 1.00 0.00 C ATOM 284 C LEU A 19 1.396 0.227 3.588 1.00 0.00 C ATOM 285 O LEU A 19 1.929 1.220 4.080 1.00 0.00 O ATOM 286 CB LEU A 19 1.085 -1.650 5.191 1.00 0.00 C ATOM 287 CG LEU A 19 0.242 -2.516 6.127 1.00 0.00 C ATOM 288 CD1 LEU A 19 1.114 -3.598 6.781 1.00 0.00 C ATOM 289 CD2 LEU A 19 -0.499 -1.704 7.199 1.00 0.00 C ATOM 0 H LEU A 19 -0.715 -2.123 3.504 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.123 0.128 5.098 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.580 -2.308 4.477 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.868 -1.175 5.783 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.524 -2.987 5.511 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.501 -4.207 7.445 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.550 -4.230 6.008 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.911 -3.125 7.355 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.079 -2.378 7.830 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.224 -1.165 7.812 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.169 -0.992 6.717 1.00 0.00 H new ATOM 301 N PHE A 20 1.680 -0.184 2.343 1.00 0.00 N ATOM 302 CA PHE A 20 2.448 0.626 1.394 1.00 0.00 C ATOM 303 C PHE A 20 1.816 2.023 1.252 1.00 0.00 C ATOM 304 O PHE A 20 2.524 3.025 1.322 1.00 0.00 O ATOM 305 CB PHE A 20 2.579 -0.114 0.050 1.00 0.00 C ATOM 306 CG PHE A 20 3.343 0.628 -1.037 1.00 0.00 C ATOM 307 CD1 PHE A 20 2.679 1.584 -1.841 1.00 0.00 C ATOM 308 CD2 PHE A 20 4.695 0.314 -1.300 1.00 0.00 C ATOM 309 CE1 PHE A 20 3.365 2.227 -2.893 1.00 0.00 C ATOM 310 CE2 PHE A 20 5.373 0.936 -2.371 1.00 0.00 C ATOM 311 CZ PHE A 20 4.709 1.895 -3.164 1.00 0.00 C ATOM 0 H PHE A 20 1.383 -1.085 1.969 1.00 0.00 H new ATOM 0 HA PHE A 20 3.459 0.776 1.772 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.072 -1.069 0.228 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.578 -0.336 -0.321 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.643 1.823 -1.649 1.00 0.00 H new ATOM 0 HD2 PHE A 20 5.211 -0.404 -0.680 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.862 2.973 -3.490 1.00 0.00 H new ATOM 0 HE2 PHE A 20 6.400 0.677 -2.583 1.00 0.00 H new ATOM 0 HZ PHE A 20 5.230 2.375 -3.979 1.00 0.00 H new ATOM 321 N CYS A 21 0.479 2.114 1.161 1.00 0.00 N ATOM 322 CA CYS A 21 -0.214 3.390 1.320 1.00 0.00 C ATOM 323 C CYS A 21 0.061 4.011 2.709 1.00 0.00 C ATOM 324 O CYS A 21 0.401 5.194 2.773 1.00 0.00 O ATOM 325 CB CYS A 21 -1.712 3.263 0.990 1.00 0.00 C ATOM 326 SG CYS A 21 -2.487 4.901 0.915 1.00 0.00 S ATOM 0 H CYS A 21 -0.135 1.320 0.979 1.00 0.00 H new ATOM 0 HA CYS A 21 0.192 4.092 0.592 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.838 2.751 0.036 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.207 2.654 1.747 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.750 4.771 0.633 1.00 0.00 H new ATOM 332 N MET A 22 -0.013 3.240 3.814 1.00 0.00 N ATOM 333 CA MET A 22 0.153 3.808 5.154 1.00 0.00 C ATOM 334 C MET A 22 1.584 4.286 5.480 1.00 0.00 C ATOM 335 O MET A 22 1.764 4.964 6.491 1.00 0.00 O ATOM 336 CB MET A 22 -0.394 2.874 6.249 1.00 0.00 C ATOM 337 CG MET A 22 -1.913 2.658 6.133 1.00 0.00 C ATOM 338 SD MET A 22 -2.654 1.476 7.292 1.00 0.00 S ATOM 339 CE MET A 22 -2.275 2.264 8.874 1.00 0.00 C ATOM 0 H MET A 22 -0.185 2.235 3.799 1.00 0.00 H new ATOM 0 HA MET A 22 -0.453 4.714 5.144 1.00 0.00 H new ATOM 0 HB2 MET A 22 0.113 1.911 6.187 1.00 0.00 H new ATOM 0 HB3 MET A 22 -0.163 3.293 7.228 1.00 0.00 H new ATOM 0 HG2 MET A 22 -2.406 3.621 6.267 1.00 0.00 H new ATOM 0 HG3 MET A 22 -2.134 2.325 5.119 1.00 0.00 H new ATOM 0 HE1 MET A 22 -2.787 1.733 9.677 1.00 0.00 H new ATOM 0 HE2 MET A 22 -1.199 2.234 9.047 1.00 0.00 H new ATOM 0 HE3 MET A 22 -2.610 3.301 8.853 1.00 0.00 H new ATOM 349 N LYS A 23 2.598 3.942 4.664 1.00 0.00 N ATOM 350 CA LYS A 23 4.007 4.224 4.969 1.00 0.00 C ATOM 351 C LYS A 23 4.872 4.674 3.788 1.00 0.00 C ATOM 352 O LYS A 23 5.754 5.515 3.968 1.00 0.00 O ATOM 353 CB LYS A 23 4.654 2.998 5.658 1.00 0.00 C ATOM 354 CG LYS A 23 5.170 3.303 7.077 1.00 0.00 C ATOM 355 CD LYS A 23 6.238 4.410 7.204 1.00 0.00 C ATOM 356 CE LYS A 23 7.648 4.046 6.703 1.00 0.00 C ATOM 357 NZ LYS A 23 7.748 4.016 5.231 1.00 0.00 N ATOM 0 H LYS A 23 2.460 3.461 3.775 1.00 0.00 H new ATOM 0 HA LYS A 23 3.978 5.086 5.636 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.924 2.191 5.710 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.482 2.640 5.046 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.317 3.580 7.697 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.582 2.384 7.494 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.893 5.285 6.654 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.310 4.700 8.252 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.364 4.768 7.095 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.928 3.070 7.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.709 4.289 4.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.544 3.055 4.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.062 4.682 4.823 1.00 0.00 H new ATOM 371 N TYR A 24 4.698 4.081 2.608 1.00 0.00 N ATOM 372 CA TYR A 24 5.413 4.484 1.398 1.00 0.00 C ATOM 373 C TYR A 24 4.847 5.794 0.813 1.00 0.00 C ATOM 374 O TYR A 24 5.580 6.546 0.174 1.00 0.00 O ATOM 375 CB TYR A 24 5.392 3.334 0.375 1.00 0.00 C ATOM 376 CG TYR A 24 6.609 3.306 -0.530 1.00 0.00 C ATOM 377 CD1 TYR A 24 6.660 4.123 -1.682 1.00 0.00 C ATOM 378 CD2 TYR A 24 7.723 2.509 -0.184 1.00 0.00 C ATOM 379 CE1 TYR A 24 7.814 4.128 -2.490 1.00 0.00 C ATOM 380 CE2 TYR A 24 8.876 2.514 -0.994 1.00 0.00 C ATOM 381 CZ TYR A 24 8.920 3.322 -2.151 1.00 0.00 C ATOM 382 OH TYR A 24 10.032 3.327 -2.939 1.00 0.00 O ATOM 0 H TYR A 24 4.054 3.303 2.464 1.00 0.00 H new ATOM 0 HA TYR A 24 6.452 4.691 1.656 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.324 2.386 0.908 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.495 3.420 -0.238 1.00 0.00 H new ATOM 0 HD1 TYR A 24 5.815 4.743 -1.943 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.691 1.894 0.703 1.00 0.00 H new ATOM 0 HE1 TYR A 24 7.852 4.751 -3.371 1.00 0.00 H new ATOM 0 HE2 TYR A 24 9.725 1.901 -0.730 1.00 0.00 H new ATOM 0 HH TYR A 24 10.702 2.718 -2.564 1.00 0.00 H new ATOM 392 N VAL A 25 3.550 6.065 1.041 1.00 0.00 N ATOM 393 CA VAL A 25 2.811 7.202 0.480 1.00 0.00 C ATOM 394 C VAL A 25 2.560 8.285 1.543 1.00 0.00 C ATOM 395 O VAL A 25 2.832 9.457 1.290 1.00 0.00 O ATOM 396 CB VAL A 25 1.502 6.724 -0.188 1.00 0.00 C ATOM 397 CG1 VAL A 25 0.732 7.897 -0.821 1.00 0.00 C ATOM 398 CG2 VAL A 25 1.778 5.669 -1.274 1.00 0.00 C ATOM 0 H VAL A 25 2.971 5.477 1.641 1.00 0.00 H new ATOM 0 HA VAL A 25 3.424 7.662 -0.295 1.00 0.00 H new ATOM 0 HB VAL A 25 0.896 6.279 0.601 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.183 7.525 -1.282 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.480 8.625 -0.050 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.353 8.373 -1.580 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.836 5.354 -1.723 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.421 6.098 -2.042 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.272 4.807 -0.826 1.00 0.00 H new ATOM 408 N TRP A 26 2.041 7.914 2.726 1.00 0.00 N ATOM 409 CA TRP A 26 1.668 8.846 3.799 1.00 0.00 C ATOM 410 C TRP A 26 2.731 9.926 4.119 1.00 0.00 C ATOM 411 O TRP A 26 2.429 11.107 3.960 1.00 0.00 O ATOM 412 CB TRP A 26 1.207 8.063 5.045 1.00 0.00 C ATOM 413 CG TRP A 26 -0.215 7.567 5.059 1.00 0.00 C ATOM 414 CD1 TRP A 26 -1.043 7.463 3.992 1.00 0.00 C ATOM 415 CD2 TRP A 26 -0.998 7.110 6.205 1.00 0.00 C ATOM 416 NE1 TRP A 26 -2.272 6.977 4.386 1.00 0.00 N ATOM 417 CE2 TRP A 26 -2.304 6.748 5.745 1.00 0.00 C ATOM 418 CE3 TRP A 26 -0.733 6.948 7.588 1.00 0.00 C ATOM 419 CZ2 TRP A 26 -3.301 6.266 6.614 1.00 0.00 C ATOM 420 CZ3 TRP A 26 -1.724 6.457 8.468 1.00 0.00 C ATOM 421 CH2 TRP A 26 -3.006 6.124 7.985 1.00 0.00 C ATOM 0 H TRP A 26 1.866 6.938 2.966 1.00 0.00 H new ATOM 0 HA TRP A 26 0.826 9.430 3.426 1.00 0.00 H new ATOM 0 HB2 TRP A 26 1.866 7.203 5.167 1.00 0.00 H new ATOM 0 HB3 TRP A 26 1.351 8.701 5.917 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -0.779 7.723 2.978 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -3.055 6.809 3.754 1.00 0.00 H new ATOM 0 HE3 TRP A 26 0.242 7.204 7.976 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -4.279 6.008 6.235 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -1.498 6.336 9.517 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -3.762 5.760 8.665 1.00 0.00 H new ATOM 432 N PRO A 27 3.961 9.586 4.553 1.00 0.00 N ATOM 433 CA PRO A 27 5.004 10.566 4.863 1.00 0.00 C ATOM 434 C PRO A 27 5.333 11.564 3.728 1.00 0.00 C ATOM 435 O PRO A 27 5.266 12.768 3.979 1.00 0.00 O ATOM 436 CB PRO A 27 6.216 9.784 5.390 1.00 0.00 C ATOM 437 CG PRO A 27 5.919 8.328 5.034 1.00 0.00 C ATOM 438 CD PRO A 27 4.397 8.252 4.926 1.00 0.00 C ATOM 0 HA PRO A 27 4.635 11.246 5.631 1.00 0.00 H new ATOM 0 HB2 PRO A 27 7.141 10.125 4.925 1.00 0.00 H new ATOM 0 HB3 PRO A 27 6.334 9.913 6.466 1.00 0.00 H new ATOM 0 HG2 PRO A 27 6.396 8.046 4.096 1.00 0.00 H new ATOM 0 HG3 PRO A 27 6.295 7.649 5.800 1.00 0.00 H new ATOM 0 HD2 PRO A 27 4.094 7.518 4.179 1.00 0.00 H new ATOM 0 HD3 PRO A 27 3.952 7.945 5.873 1.00 0.00 H new ATOM 446 N PRO A 28 5.682 11.149 2.491 1.00 0.00 N ATOM 447 CA PRO A 28 5.952 12.097 1.409 1.00 0.00 C ATOM 448 C PRO A 28 4.705 12.893 0.981 1.00 0.00 C ATOM 449 O PRO A 28 4.815 14.089 0.714 1.00 0.00 O ATOM 450 CB PRO A 28 6.571 11.280 0.267 1.00 0.00 C ATOM 451 CG PRO A 28 6.024 9.875 0.505 1.00 0.00 C ATOM 452 CD PRO A 28 5.946 9.793 2.032 1.00 0.00 C ATOM 0 HA PRO A 28 6.643 12.873 1.740 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.277 11.666 -0.709 1.00 0.00 H new ATOM 0 HB3 PRO A 28 7.660 11.299 0.303 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.046 9.738 0.043 1.00 0.00 H new ATOM 0 HG3 PRO A 28 6.682 9.110 0.092 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.154 9.113 2.347 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.878 9.413 2.451 1.00 0.00 H new ATOM 460 N LEU A 29 3.516 12.268 0.959 1.00 0.00 N ATOM 461 CA LEU A 29 2.236 12.964 0.777 1.00 0.00 C ATOM 462 C LEU A 29 2.057 14.093 1.807 1.00 0.00 C ATOM 463 O LEU A 29 1.728 15.224 1.453 1.00 0.00 O ATOM 464 CB LEU A 29 1.081 11.955 0.868 1.00 0.00 C ATOM 465 CG LEU A 29 -0.301 12.541 0.523 1.00 0.00 C ATOM 466 CD1 LEU A 29 -0.364 13.115 -0.902 1.00 0.00 C ATOM 467 CD2 LEU A 29 -1.356 11.438 0.673 1.00 0.00 C ATOM 0 H LEU A 29 3.418 11.259 1.068 1.00 0.00 H new ATOM 0 HA LEU A 29 2.232 13.424 -0.211 1.00 0.00 H new ATOM 0 HB2 LEU A 29 1.288 11.122 0.196 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.048 11.548 1.879 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.492 13.366 1.210 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.361 13.514 -1.090 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.372 13.913 -1.006 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.147 12.326 -1.622 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.340 11.840 0.431 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.123 10.617 -0.005 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.356 11.072 1.700 1.00 0.00 H new ATOM 479 N MET A 30 2.311 13.777 3.083 1.00 0.00 N ATOM 480 CA MET A 30 2.285 14.728 4.194 1.00 0.00 C ATOM 481 C MET A 30 3.291 15.871 3.978 1.00 0.00 C ATOM 482 O MET A 30 2.919 17.037 4.068 1.00 0.00 O ATOM 483 CB MET A 30 2.536 13.991 5.522 1.00 0.00 C ATOM 484 CG MET A 30 2.335 14.914 6.736 1.00 0.00 C ATOM 485 SD MET A 30 2.541 14.114 8.349 1.00 0.00 S ATOM 486 CE MET A 30 2.328 15.547 9.430 1.00 0.00 C ATOM 0 H MET A 30 2.546 12.828 3.375 1.00 0.00 H new ATOM 0 HA MET A 30 1.296 15.185 4.238 1.00 0.00 H new ATOM 0 HB2 MET A 30 1.861 13.139 5.598 1.00 0.00 H new ATOM 0 HB3 MET A 30 3.551 13.595 5.531 1.00 0.00 H new ATOM 0 HG2 MET A 30 3.041 15.742 6.665 1.00 0.00 H new ATOM 0 HG3 MET A 30 1.334 15.343 6.685 1.00 0.00 H new ATOM 0 HE1 MET A 30 2.424 15.236 10.470 1.00 0.00 H new ATOM 0 HE2 MET A 30 3.091 16.291 9.202 1.00 0.00 H new ATOM 0 HE3 MET A 30 1.340 15.979 9.271 1.00 0.00 H new ATOM 496 N ALA A 31 4.552 15.542 3.664 1.00 0.00 N ATOM 497 CA ALA A 31 5.611 16.512 3.373 1.00 0.00 C ATOM 498 C ALA A 31 5.278 17.433 2.181 1.00 0.00 C ATOM 499 O ALA A 31 5.643 18.609 2.192 1.00 0.00 O ATOM 500 CB ALA A 31 6.936 15.771 3.148 1.00 0.00 C ATOM 0 H ALA A 31 4.868 14.574 3.605 1.00 0.00 H new ATOM 0 HA ALA A 31 5.701 17.169 4.238 1.00 0.00 H new ATOM 0 HB1 ALA A 31 7.724 16.492 2.931 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.195 15.209 4.045 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.831 15.085 2.307 1.00 0.00 H new ATOM 506 N ALA A 32 4.584 16.907 1.159 1.00 0.00 N ATOM 507 CA ALA A 32 4.088 17.657 0.010 1.00 0.00 C ATOM 508 C ALA A 32 2.961 18.636 0.397 1.00 0.00 C ATOM 509 O ALA A 32 3.087 19.839 0.172 1.00 0.00 O ATOM 510 CB ALA A 32 3.650 16.685 -1.095 1.00 0.00 C ATOM 0 H ALA A 32 4.349 15.915 1.115 1.00 0.00 H new ATOM 0 HA ALA A 32 4.901 18.273 -0.373 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.280 17.250 -1.951 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.500 16.076 -1.402 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.858 16.038 -0.718 1.00 0.00 H new ATOM 516 N ILE A 33 1.860 18.128 0.975 1.00 0.00 N ATOM 517 CA ILE A 33 0.686 18.920 1.374 1.00 0.00 C ATOM 518 C ILE A 33 1.048 19.928 2.484 1.00 0.00 C ATOM 519 O ILE A 33 0.854 21.131 2.321 1.00 0.00 O ATOM 520 CB ILE A 33 -0.479 17.983 1.785 1.00 0.00 C ATOM 521 CG1 ILE A 33 -0.938 17.136 0.575 1.00 0.00 C ATOM 522 CG2 ILE A 33 -1.668 18.786 2.348 1.00 0.00 C ATOM 523 CD1 ILE A 33 -1.977 16.067 0.938 1.00 0.00 C ATOM 0 H ILE A 33 1.760 17.134 1.182 1.00 0.00 H new ATOM 0 HA ILE A 33 0.349 19.506 0.519 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.115 17.319 2.569 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.358 17.797 -0.183 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.069 16.651 0.130 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.469 18.102 2.627 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.346 19.346 3.226 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.031 19.479 1.589 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.254 15.510 0.043 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.554 15.383 1.674 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.862 16.547 1.356 1.00 0.00 H new