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= 0.72 K(o=0.72,f=0) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl -176:sc= 0 (180deg=-0.0152) 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 -3.641 -20.980 0.866 1.00 0.00 N ATOM 67 CA ALA A 5 -2.457 -20.197 0.500 1.00 0.00 C ATOM 68 C ALA A 5 -2.745 -19.094 -0.539 1.00 0.00 C ATOM 69 O ALA A 5 -2.154 -18.019 -0.470 1.00 0.00 O ATOM 70 CB ALA A 5 -1.362 -21.149 -0.002 1.00 0.00 C ATOM 0 HA ALA A 5 -2.122 -19.673 1.395 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.478 -20.574 -0.276 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.105 -21.856 0.787 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.725 -21.694 -0.873 1.00 0.00 H new ATOM 76 N THR A 6 -3.666 -19.342 -1.481 1.00 0.00 N ATOM 77 CA THR A 6 -4.087 -18.372 -2.498 1.00 0.00 C ATOM 78 C THR A 6 -4.989 -17.266 -1.915 1.00 0.00 C ATOM 79 O THR A 6 -4.971 -16.140 -2.411 1.00 0.00 O ATOM 80 CB THR A 6 -4.774 -19.094 -3.680 1.00 0.00 C ATOM 81 OG1 THR A 6 -3.983 -20.185 -4.114 1.00 0.00 O ATOM 82 CG2 THR A 6 -4.988 -18.170 -4.886 1.00 0.00 C ATOM 0 H THR A 6 -4.147 -20.238 -1.558 1.00 0.00 H new ATOM 0 HA THR A 6 -3.190 -17.876 -2.869 1.00 0.00 H new ATOM 0 HB THR A 6 -5.744 -19.429 -3.312 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.429 -20.635 -4.861 1.00 0.00 H new ATOM 0 HG21 THR A 6 -5.473 -18.726 -5.688 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.618 -17.330 -4.593 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.025 -17.797 -5.234 1.00 0.00 H new ATOM 90 N ILE A 7 -5.772 -17.554 -0.863 1.00 0.00 N ATOM 91 CA ILE A 7 -6.664 -16.585 -0.210 1.00 0.00 C ATOM 92 C ILE A 7 -5.842 -15.726 0.760 1.00 0.00 C ATOM 93 O ILE A 7 -5.893 -14.498 0.723 1.00 0.00 O ATOM 94 CB ILE A 7 -7.823 -17.313 0.514 1.00 0.00 C ATOM 95 CG1 ILE A 7 -8.549 -18.357 -0.364 1.00 0.00 C ATOM 96 CG2 ILE A 7 -8.828 -16.296 1.085 1.00 0.00 C ATOM 97 CD1 ILE A 7 -9.077 -17.815 -1.698 1.00 0.00 C ATOM 0 H ILE A 7 -5.803 -18.480 -0.437 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.114 -15.934 -0.959 1.00 0.00 H new ATOM 0 HB ILE A 7 -7.364 -17.871 1.330 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.864 -19.180 -0.567 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -9.385 -18.770 0.201 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -9.635 -16.826 1.590 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.321 -15.644 1.797 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.240 -15.697 0.273 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -9.571 -18.617 -2.247 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -9.790 -17.013 -1.508 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -8.246 -17.430 -2.289 1.00 0.00 H new ATOM 109 N LEU A 8 -5.029 -16.396 1.582 1.00 0.00 N ATOM 110 CA LEU A 8 -3.933 -15.842 2.367 1.00 0.00 C ATOM 111 C LEU A 8 -3.067 -14.890 1.523 1.00 0.00 C ATOM 112 O LEU A 8 -2.898 -13.728 1.883 1.00 0.00 O ATOM 113 CB LEU A 8 -3.141 -17.040 2.928 1.00 0.00 C ATOM 114 CG LEU A 8 -1.986 -16.735 3.906 1.00 0.00 C ATOM 115 CD1 LEU A 8 -0.710 -16.238 3.209 1.00 0.00 C ATOM 116 CD2 LEU A 8 -2.403 -15.767 5.024 1.00 0.00 C ATOM 0 H LEU A 8 -5.129 -17.401 1.722 1.00 0.00 H new ATOM 0 HA LEU A 8 -4.302 -15.229 3.190 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.845 -17.701 3.434 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.730 -17.596 2.085 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.746 -17.695 4.363 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.060 -16.043 3.955 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.356 -16.998 2.513 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.927 -15.320 2.664 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.554 -15.586 5.684 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.730 -14.824 4.586 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -3.221 -16.203 5.597 1.00 0.00 H new ATOM 128 N GLY A 9 -2.540 -15.358 0.383 1.00 0.00 N ATOM 129 CA GLY A 9 -1.699 -14.555 -0.502 1.00 0.00 C ATOM 130 C GLY A 9 -2.448 -13.406 -1.208 1.00 0.00 C ATOM 131 O GLY A 9 -1.863 -12.351 -1.452 1.00 0.00 O ATOM 0 H GLY A 9 -2.689 -16.311 0.051 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.876 -14.136 0.077 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.259 -15.206 -1.257 1.00 0.00 H new ATOM 135 N GLN A 10 -3.749 -13.557 -1.499 1.00 0.00 N ATOM 136 CA GLN A 10 -4.613 -12.441 -1.896 1.00 0.00 C ATOM 137 C GLN A 10 -4.729 -11.387 -0.773 1.00 0.00 C ATOM 138 O GLN A 10 -4.597 -10.189 -1.026 1.00 0.00 O ATOM 139 CB GLN A 10 -5.981 -12.989 -2.337 1.00 0.00 C ATOM 140 CG GLN A 10 -5.957 -13.412 -3.817 1.00 0.00 C ATOM 141 CD GLN A 10 -7.244 -14.121 -4.232 1.00 0.00 C ATOM 142 OE1 GLN A 10 -8.087 -13.562 -4.923 1.00 0.00 O ATOM 143 NE2 GLN A 10 -7.404 -15.370 -3.811 1.00 0.00 N ATOM 0 H GLN A 10 -4.229 -14.456 -1.465 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.166 -11.922 -2.744 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.252 -13.843 -1.716 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.747 -12.229 -2.185 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -5.810 -12.532 -4.443 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.107 -14.072 -3.991 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -6.685 -15.811 -3.237 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -8.245 -15.889 -4.062 1.00 0.00 H new ATOM 152 N ALA A 11 -4.919 -11.821 0.482 1.00 0.00 N ATOM 153 CA ALA A 11 -4.861 -10.943 1.651 1.00 0.00 C ATOM 154 C ALA A 11 -3.469 -10.309 1.854 1.00 0.00 C ATOM 155 O ALA A 11 -3.390 -9.164 2.287 1.00 0.00 O ATOM 156 CB ALA A 11 -5.351 -11.686 2.901 1.00 0.00 C ATOM 0 H ALA A 11 -5.118 -12.795 0.711 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.536 -10.107 1.468 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.302 -11.020 3.763 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -6.381 -12.010 2.751 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.719 -12.556 3.078 1.00 0.00 H new ATOM 162 N ILE A 12 -2.376 -11.002 1.498 1.00 0.00 N ATOM 163 CA ILE A 12 -1.023 -10.434 1.452 1.00 0.00 C ATOM 164 C ILE A 12 -0.951 -9.301 0.427 1.00 0.00 C ATOM 165 O ILE A 12 -0.503 -8.206 0.758 1.00 0.00 O ATOM 166 CB ILE A 12 0.032 -11.527 1.161 1.00 0.00 C ATOM 167 CG1 ILE A 12 0.253 -12.434 2.384 1.00 0.00 C ATOM 168 CG2 ILE A 12 1.374 -10.980 0.647 1.00 0.00 C ATOM 169 CD1 ILE A 12 1.109 -11.753 3.452 1.00 0.00 C ATOM 0 H ILE A 12 -2.410 -11.986 1.231 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.795 -10.016 2.432 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.387 -12.120 0.348 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.711 -12.708 2.812 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.735 -13.359 2.068 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.059 -11.808 0.467 1.00 0.00 H new ATOM 0 HG22 ILE A 12 1.212 -10.434 -0.282 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.803 -10.310 1.392 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.240 -12.428 4.298 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.083 -11.503 3.032 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.614 -10.842 3.788 1.00 0.00 H new ATOM 181 N ALA A 13 -1.408 -9.551 -0.807 1.00 0.00 N ATOM 182 CA ALA A 13 -1.490 -8.547 -1.862 1.00 0.00 C ATOM 183 C ALA A 13 -2.243 -7.294 -1.378 1.00 0.00 C ATOM 184 O ALA A 13 -1.752 -6.178 -1.542 1.00 0.00 O ATOM 185 CB ALA A 13 -2.132 -9.172 -3.107 1.00 0.00 C ATOM 0 H ALA A 13 -1.735 -10.472 -1.099 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.487 -8.215 -2.128 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.195 -8.425 -3.898 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.524 -10.010 -3.448 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.133 -9.526 -2.861 1.00 0.00 H new ATOM 191 N PHE A 14 -3.394 -7.488 -0.716 1.00 0.00 N ATOM 192 CA PHE A 14 -4.171 -6.410 -0.102 1.00 0.00 C ATOM 193 C PHE A 14 -3.389 -5.663 1.001 1.00 0.00 C ATOM 194 O PHE A 14 -3.201 -4.451 0.915 1.00 0.00 O ATOM 195 CB PHE A 14 -5.507 -6.969 0.417 1.00 0.00 C ATOM 196 CG PHE A 14 -6.423 -5.923 1.032 1.00 0.00 C ATOM 197 CD1 PHE A 14 -7.092 -4.996 0.200 1.00 0.00 C ATOM 198 CD2 PHE A 14 -6.561 -5.828 2.435 1.00 0.00 C ATOM 199 CE1 PHE A 14 -7.910 -3.995 0.767 1.00 0.00 C ATOM 200 CE2 PHE A 14 -7.383 -4.831 3.002 1.00 0.00 C ATOM 201 CZ PHE A 14 -8.060 -3.916 2.168 1.00 0.00 C ATOM 0 H PHE A 14 -3.813 -8.410 -0.593 1.00 0.00 H new ATOM 0 HA PHE A 14 -4.376 -5.663 -0.869 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -6.030 -7.454 -0.407 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -5.302 -7.739 1.161 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -6.977 -5.054 -0.872 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.036 -6.521 3.076 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.421 -3.290 0.129 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.494 -4.768 4.074 1.00 0.00 H new ATOM 0 HZ PHE A 14 -8.693 -3.156 2.602 1.00 0.00 H new ATOM 211 N VAL A 15 -2.933 -6.372 2.045 1.00 0.00 N ATOM 212 CA VAL A 15 -2.282 -5.791 3.223 1.00 0.00 C ATOM 213 C VAL A 15 -0.966 -5.094 2.848 1.00 0.00 C ATOM 214 O VAL A 15 -0.769 -3.936 3.212 1.00 0.00 O ATOM 215 CB VAL A 15 -2.101 -6.857 4.328 1.00 0.00 C ATOM 216 CG1 VAL A 15 -1.221 -6.353 5.487 1.00 0.00 C ATOM 217 CG2 VAL A 15 -3.464 -7.271 4.911 1.00 0.00 C ATOM 0 H VAL A 15 -3.010 -7.388 2.092 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.931 -5.017 3.631 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.611 -7.707 3.854 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -1.124 -7.137 6.238 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -0.234 -6.090 5.107 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.682 -5.474 5.938 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.315 -8.022 5.687 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.956 -6.398 5.340 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.087 -7.686 4.119 1.00 0.00 H new ATOM 227 N LEU A 16 -0.078 -5.768 2.101 1.00 0.00 N ATOM 228 CA LEU A 16 1.138 -5.147 1.564 1.00 0.00 C ATOM 229 C LEU A 16 0.847 -3.823 0.823 1.00 0.00 C ATOM 230 O LEU A 16 1.520 -2.827 1.084 1.00 0.00 O ATOM 231 CB LEU A 16 1.936 -6.118 0.677 1.00 0.00 C ATOM 232 CG LEU A 16 2.598 -7.282 1.445 1.00 0.00 C ATOM 233 CD1 LEU A 16 3.308 -8.184 0.422 1.00 0.00 C ATOM 234 CD2 LEU A 16 3.638 -6.810 2.479 1.00 0.00 C ATOM 0 H LEU A 16 -0.183 -6.752 1.855 1.00 0.00 H new ATOM 0 HA LEU A 16 1.760 -4.901 2.425 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.270 -6.530 -0.081 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.710 -5.559 0.151 1.00 0.00 H new ATOM 0 HG LEU A 16 1.813 -7.807 1.990 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.785 -9.016 0.940 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.579 -8.570 -0.290 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.064 -7.606 -0.110 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.067 -7.675 2.985 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.429 -6.257 1.973 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.155 -6.164 3.212 1.00 0.00 H new ATOM 246 N PHE A 17 -0.170 -3.786 -0.056 1.00 0.00 N ATOM 247 CA PHE A 17 -0.623 -2.559 -0.730 1.00 0.00 C ATOM 248 C PHE A 17 -1.007 -1.465 0.273 1.00 0.00 C ATOM 249 O PHE A 17 -0.450 -0.369 0.272 1.00 0.00 O ATOM 250 CB PHE A 17 -1.834 -2.854 -1.629 1.00 0.00 C ATOM 251 CG PHE A 17 -2.105 -1.775 -2.665 1.00 0.00 C ATOM 252 CD1 PHE A 17 -1.426 -1.795 -3.903 1.00 0.00 C ATOM 253 CD2 PHE A 17 -2.963 -0.693 -2.354 1.00 0.00 C ATOM 254 CE1 PHE A 17 -1.617 -0.751 -4.833 1.00 0.00 C ATOM 255 CE2 PHE A 17 -3.151 0.352 -3.283 1.00 0.00 C ATOM 256 CZ PHE A 17 -2.479 0.322 -4.524 1.00 0.00 C ATOM 0 H PHE A 17 -0.704 -4.614 -0.320 1.00 0.00 H new ATOM 0 HA PHE A 17 0.212 -2.202 -1.333 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.673 -3.803 -2.140 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.718 -2.975 -1.004 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.759 -2.611 -4.139 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.475 -0.667 -1.403 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.103 -0.774 -5.782 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.809 1.175 -3.045 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.625 1.120 -5.237 1.00 0.00 H new ATOM 266 N VAL A 18 -1.985 -1.791 1.123 1.00 0.00 N ATOM 267 CA VAL A 18 -2.528 -0.902 2.158 1.00 0.00 C ATOM 268 C VAL A 18 -1.432 -0.304 3.062 1.00 0.00 C ATOM 269 O VAL A 18 -1.452 0.893 3.340 1.00 0.00 O ATOM 270 CB VAL A 18 -3.630 -1.629 2.963 1.00 0.00 C ATOM 271 CG1 VAL A 18 -4.070 -0.842 4.212 1.00 0.00 C ATOM 272 CG2 VAL A 18 -4.874 -1.865 2.088 1.00 0.00 C ATOM 0 H VAL A 18 -2.435 -2.706 1.111 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.985 -0.048 1.658 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.194 -2.576 3.281 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.845 -1.399 4.739 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.214 -0.699 4.872 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.463 0.129 3.911 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.638 -2.378 2.672 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.263 -0.907 1.743 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.603 -2.478 1.228 1.00 0.00 H new ATOM 282 N LEU A 19 -0.466 -1.109 3.522 1.00 0.00 N ATOM 283 CA LEU A 19 0.629 -0.623 4.362 1.00 0.00 C ATOM 284 C LEU A 19 1.731 0.106 3.576 1.00 0.00 C ATOM 285 O LEU A 19 2.306 1.068 4.084 1.00 0.00 O ATOM 286 CB LEU A 19 1.245 -1.748 5.180 1.00 0.00 C ATOM 287 CG LEU A 19 0.307 -2.499 6.124 1.00 0.00 C ATOM 288 CD1 LEU A 19 1.046 -3.668 6.790 1.00 0.00 C ATOM 289 CD2 LEU A 19 -0.335 -1.595 7.189 1.00 0.00 C ATOM 0 H LEU A 19 -0.424 -2.108 3.323 1.00 0.00 H new ATOM 0 HA LEU A 19 0.173 0.107 5.031 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.684 -2.469 4.491 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.062 -1.333 5.770 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.509 -2.882 5.511 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.366 -4.194 7.460 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.405 -4.355 6.024 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.893 -3.286 7.360 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.989 -2.191 7.826 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.446 -1.138 7.797 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.918 -0.814 6.700 1.00 0.00 H new ATOM 301 N PHE A 20 2.023 -0.315 2.336 1.00 0.00 N ATOM 302 CA PHE A 20 2.832 0.472 1.403 1.00 0.00 C ATOM 303 C PHE A 20 2.232 1.881 1.241 1.00 0.00 C ATOM 304 O PHE A 20 2.952 2.869 1.354 1.00 0.00 O ATOM 305 CB PHE A 20 2.970 -0.272 0.063 1.00 0.00 C ATOM 306 CG PHE A 20 3.783 0.457 -0.996 1.00 0.00 C ATOM 307 CD1 PHE A 20 3.152 1.383 -1.860 1.00 0.00 C ATOM 308 CD2 PHE A 20 5.163 0.191 -1.146 1.00 0.00 C ATOM 309 CE1 PHE A 20 3.894 2.027 -2.873 1.00 0.00 C ATOM 310 CE2 PHE A 20 5.900 0.820 -2.171 1.00 0.00 C ATOM 311 CZ PHE A 20 5.264 1.735 -3.037 1.00 0.00 C ATOM 0 H PHE A 20 1.705 -1.207 1.957 1.00 0.00 H new ATOM 0 HA PHE A 20 3.838 0.597 1.803 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.431 -1.242 0.249 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.973 -0.463 -0.334 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.100 1.597 -1.744 1.00 0.00 H new ATOM 0 HD2 PHE A 20 5.655 -0.496 -0.474 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.413 2.743 -3.523 1.00 0.00 H new ATOM 0 HE2 PHE A 20 6.951 0.601 -2.293 1.00 0.00 H new ATOM 0 HZ PHE A 20 5.827 2.212 -3.826 1.00 0.00 H new ATOM 321 N CYS A 21 0.903 1.994 1.092 1.00 0.00 N ATOM 322 CA CYS A 21 0.215 3.274 1.246 1.00 0.00 C ATOM 323 C CYS A 21 0.458 3.875 2.649 1.00 0.00 C ATOM 324 O CYS A 21 0.815 5.051 2.742 1.00 0.00 O ATOM 325 CB CYS A 21 -1.273 3.144 0.881 1.00 0.00 C ATOM 326 SG CYS A 21 -2.077 4.770 0.881 1.00 0.00 S ATOM 0 H CYS A 21 0.289 1.212 0.865 1.00 0.00 H new ATOM 0 HA CYS A 21 0.639 3.988 0.540 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.373 2.683 -0.102 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.771 2.486 1.593 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.331 4.634 0.568 1.00 0.00 H new ATOM 332 N MET A 22 0.336 3.084 3.735 1.00 0.00 N ATOM 333 CA MET A 22 0.455 3.599 5.102 1.00 0.00 C ATOM 334 C MET A 22 1.843 4.183 5.440 1.00 0.00 C ATOM 335 O MET A 22 1.952 4.938 6.406 1.00 0.00 O ATOM 336 CB MET A 22 0.024 2.522 6.115 1.00 0.00 C ATOM 337 CG MET A 22 -0.332 3.097 7.495 1.00 0.00 C ATOM 338 SD MET A 22 -0.980 1.909 8.705 1.00 0.00 S ATOM 339 CE MET A 22 -2.639 1.629 8.041 1.00 0.00 C ATOM 0 H MET A 22 0.154 2.082 3.684 1.00 0.00 H new ATOM 0 HA MET A 22 -0.225 4.448 5.173 1.00 0.00 H new ATOM 0 HB2 MET A 22 -0.838 1.984 5.719 1.00 0.00 H new ATOM 0 HB3 MET A 22 0.829 1.796 6.228 1.00 0.00 H new ATOM 0 HG2 MET A 22 0.560 3.563 7.914 1.00 0.00 H new ATOM 0 HG3 MET A 22 -1.071 3.887 7.359 1.00 0.00 H new ATOM 0 HE1 MET A 22 -3.194 0.974 8.713 1.00 0.00 H new ATOM 0 HE2 MET A 22 -3.160 2.582 7.950 1.00 0.00 H new ATOM 0 HE3 MET A 22 -2.564 1.162 7.059 1.00 0.00 H new ATOM 349 N LYS A 23 2.898 3.833 4.679 1.00 0.00 N ATOM 350 CA LYS A 23 4.288 4.199 4.982 1.00 0.00 C ATOM 351 C LYS A 23 5.101 4.741 3.799 1.00 0.00 C ATOM 352 O LYS A 23 5.837 5.713 3.955 1.00 0.00 O ATOM 353 CB LYS A 23 5.011 2.984 5.616 1.00 0.00 C ATOM 354 CG LYS A 23 5.639 3.304 6.982 1.00 0.00 C ATOM 355 CD LYS A 23 4.571 3.571 8.056 1.00 0.00 C ATOM 356 CE LYS A 23 5.210 3.754 9.439 1.00 0.00 C ATOM 357 NZ LYS A 23 4.190 4.046 10.468 1.00 0.00 N ATOM 0 H LYS A 23 2.804 3.281 3.826 1.00 0.00 H new ATOM 0 HA LYS A 23 4.226 5.034 5.680 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.301 2.165 5.732 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.790 2.637 4.937 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.269 2.472 7.296 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.286 4.176 6.889 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.003 4.463 7.794 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.865 2.741 8.085 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.757 2.851 9.712 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.935 4.567 9.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.653 4.164 11.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.686 4.921 10.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.513 3.258 10.519 1.00 0.00 H new ATOM 371 N TYR A 24 5.020 4.103 2.629 1.00 0.00 N ATOM 372 CA TYR A 24 5.723 4.548 1.427 1.00 0.00 C ATOM 373 C TYR A 24 5.108 5.833 0.835 1.00 0.00 C ATOM 374 O TYR A 24 5.808 6.598 0.175 1.00 0.00 O ATOM 375 CB TYR A 24 5.768 3.402 0.398 1.00 0.00 C ATOM 376 CG TYR A 24 6.968 3.463 -0.528 1.00 0.00 C ATOM 377 CD1 TYR A 24 6.924 4.243 -1.704 1.00 0.00 C ATOM 378 CD2 TYR A 24 8.156 2.781 -0.181 1.00 0.00 C ATOM 379 CE1 TYR A 24 8.058 4.323 -2.538 1.00 0.00 C ATOM 380 CE2 TYR A 24 9.289 2.861 -1.016 1.00 0.00 C ATOM 381 CZ TYR A 24 9.238 3.631 -2.197 1.00 0.00 C ATOM 382 OH TYR A 24 10.329 3.709 -3.010 1.00 0.00 O ATOM 0 H TYR A 24 4.462 3.260 2.490 1.00 0.00 H new ATOM 0 HA TYR A 24 6.745 4.807 1.703 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.777 2.449 0.928 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.857 3.426 -0.200 1.00 0.00 H new ATOM 0 HD1 TYR A 24 6.023 4.778 -1.964 1.00 0.00 H new ATOM 0 HD2 TYR A 24 8.196 2.197 0.726 1.00 0.00 H new ATOM 0 HE1 TYR A 24 8.023 4.916 -3.440 1.00 0.00 H new ATOM 0 HE2 TYR A 24 10.194 2.334 -0.752 1.00 0.00 H new ATOM 0 HH TYR A 24 11.058 3.176 -2.631 1.00 0.00 H new ATOM 392 N VAL A 25 3.804 6.067 1.072 1.00 0.00 N ATOM 393 CA VAL A 25 3.028 7.175 0.502 1.00 0.00 C ATOM 394 C VAL A 25 2.688 8.234 1.566 1.00 0.00 C ATOM 395 O VAL A 25 2.875 9.422 1.317 1.00 0.00 O ATOM 396 CB VAL A 25 1.764 6.644 -0.213 1.00 0.00 C ATOM 397 CG1 VAL A 25 0.969 7.785 -0.873 1.00 0.00 C ATOM 398 CG2 VAL A 25 2.124 5.603 -1.290 1.00 0.00 C ATOM 0 H VAL A 25 3.248 5.470 1.684 1.00 0.00 H new ATOM 0 HA VAL A 25 3.646 7.672 -0.246 1.00 0.00 H new ATOM 0 HB VAL A 25 1.148 6.173 0.553 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.087 7.376 -1.366 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.660 8.501 -0.111 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.597 8.287 -1.609 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.213 5.250 -1.774 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.776 6.060 -2.034 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.638 4.761 -0.825 1.00 0.00 H new ATOM 408 N TRP A 26 2.185 7.826 2.743 1.00 0.00 N ATOM 409 CA TRP A 26 1.730 8.729 3.809 1.00 0.00 C ATOM 410 C TRP A 26 2.707 9.885 4.140 1.00 0.00 C ATOM 411 O TRP A 26 2.331 11.040 3.952 1.00 0.00 O ATOM 412 CB TRP A 26 1.321 7.912 5.052 1.00 0.00 C ATOM 413 CG TRP A 26 -0.072 7.340 5.076 1.00 0.00 C ATOM 414 CD1 TRP A 26 -0.868 7.116 4.004 1.00 0.00 C ATOM 415 CD2 TRP A 26 -0.855 6.928 6.239 1.00 0.00 C ATOM 416 NE1 TRP A 26 -2.073 6.581 4.409 1.00 0.00 N ATOM 417 CE2 TRP A 26 -2.126 6.452 5.781 1.00 0.00 C ATOM 418 CE3 TRP A 26 -0.622 6.904 7.637 1.00 0.00 C ATOM 419 CZ2 TRP A 26 -3.113 5.978 6.665 1.00 0.00 C ATOM 420 CZ3 TRP A 26 -1.610 6.439 8.533 1.00 0.00 C ATOM 421 CH2 TRP A 26 -2.854 5.979 8.050 1.00 0.00 C ATOM 0 H TRP A 26 2.082 6.840 2.983 1.00 0.00 H new ATOM 0 HA TRP A 26 0.851 9.247 3.426 1.00 0.00 H new ATOM 0 HB2 TRP A 26 2.026 7.088 5.160 1.00 0.00 H new ATOM 0 HB3 TRP A 26 1.439 8.550 5.928 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -0.598 7.326 2.980 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -2.827 6.315 3.776 1.00 0.00 H new ATOM 0 HE3 TRP A 26 0.326 7.247 8.023 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -4.058 5.618 6.286 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -1.412 6.435 9.595 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -3.606 5.628 8.741 1.00 0.00 H new ATOM 432 N PRO A 27 3.941 9.634 4.619 1.00 0.00 N ATOM 433 CA PRO A 27 4.916 10.679 4.935 1.00 0.00 C ATOM 434 C PRO A 27 5.212 11.678 3.792 1.00 0.00 C ATOM 435 O PRO A 27 5.075 12.879 4.022 1.00 0.00 O ATOM 436 CB PRO A 27 6.162 9.977 5.498 1.00 0.00 C ATOM 437 CG PRO A 27 5.958 8.500 5.162 1.00 0.00 C ATOM 438 CD PRO A 27 4.446 8.337 5.029 1.00 0.00 C ATOM 0 HA PRO A 27 4.489 11.346 5.684 1.00 0.00 H new ATOM 0 HB2 PRO A 27 7.074 10.364 5.044 1.00 0.00 H new ATOM 0 HB3 PRO A 27 6.251 10.130 6.573 1.00 0.00 H new ATOM 0 HG2 PRO A 27 6.468 8.230 4.237 1.00 0.00 H new ATOM 0 HG3 PRO A 27 6.358 7.857 5.946 1.00 0.00 H new ATOM 0 HD2 PRO A 27 4.199 7.571 4.294 1.00 0.00 H new ATOM 0 HD3 PRO A 27 4.002 8.026 5.975 1.00 0.00 H new ATOM 446 N PRO A 28 5.604 11.265 2.566 1.00 0.00 N ATOM 447 CA PRO A 28 5.844 12.212 1.477 1.00 0.00 C ATOM 448 C PRO A 28 4.565 12.934 1.014 1.00 0.00 C ATOM 449 O PRO A 28 4.623 14.125 0.712 1.00 0.00 O ATOM 450 CB PRO A 28 6.532 11.416 0.359 1.00 0.00 C ATOM 451 CG PRO A 28 6.059 9.985 0.607 1.00 0.00 C ATOM 452 CD PRO A 28 5.953 9.920 2.134 1.00 0.00 C ATOM 0 HA PRO A 28 6.484 13.029 1.810 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.238 11.772 -0.628 1.00 0.00 H new ATOM 0 HB3 PRO A 28 7.617 11.497 0.417 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.101 9.787 0.127 1.00 0.00 H new ATOM 0 HG3 PRO A 28 6.767 9.252 0.220 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.194 9.201 2.443 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.895 9.599 2.578 1.00 0.00 H new ATOM 460 N LEU A 29 3.407 12.255 0.999 1.00 0.00 N ATOM 461 CA LEU A 29 2.098 12.889 0.790 1.00 0.00 C ATOM 462 C LEU A 29 1.849 14.012 1.814 1.00 0.00 C ATOM 463 O LEU A 29 1.481 15.128 1.449 1.00 0.00 O ATOM 464 CB LEU A 29 0.991 11.825 0.864 1.00 0.00 C ATOM 465 CG LEU A 29 -0.407 12.340 0.473 1.00 0.00 C ATOM 466 CD1 LEU A 29 -0.460 12.871 -0.970 1.00 0.00 C ATOM 467 CD2 LEU A 29 -1.416 11.196 0.628 1.00 0.00 C ATOM 0 H LEU A 29 3.354 11.245 1.132 1.00 0.00 H new ATOM 0 HA LEU A 29 2.088 13.345 -0.200 1.00 0.00 H new ATOM 0 HB2 LEU A 29 1.256 10.995 0.209 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.950 11.430 1.879 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.651 13.173 1.133 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.468 13.221 -1.192 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.243 13.697 -1.080 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.193 12.072 -1.662 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.410 11.548 0.354 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.132 10.369 -0.023 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.424 10.856 1.664 1.00 0.00 H new ATOM 479 N MET A 30 2.084 13.709 3.097 1.00 0.00 N ATOM 480 CA MET A 30 1.983 14.653 4.210 1.00 0.00 C ATOM 481 C MET A 30 2.917 15.858 4.014 1.00 0.00 C ATOM 482 O MET A 30 2.477 16.998 4.129 1.00 0.00 O ATOM 483 CB MET A 30 2.265 13.922 5.536 1.00 0.00 C ATOM 484 CG MET A 30 2.042 14.825 6.759 1.00 0.00 C ATOM 485 SD MET A 30 2.238 13.995 8.361 1.00 0.00 S ATOM 486 CE MET A 30 2.117 15.419 9.467 1.00 0.00 C ATOM 0 H MET A 30 2.357 12.772 3.395 1.00 0.00 H new ATOM 0 HA MET A 30 0.968 15.050 4.242 1.00 0.00 H new ATOM 0 HB2 MET A 30 1.619 13.047 5.610 1.00 0.00 H new ATOM 0 HB3 MET A 30 3.293 13.560 5.537 1.00 0.00 H new ATOM 0 HG2 MET A 30 2.741 15.660 6.710 1.00 0.00 H new ATOM 0 HG3 MET A 30 1.038 15.247 6.704 1.00 0.00 H new ATOM 0 HE1 MET A 30 2.217 15.087 10.500 1.00 0.00 H new ATOM 0 HE2 MET A 30 2.911 16.128 9.235 1.00 0.00 H new ATOM 0 HE3 MET A 30 1.149 15.902 9.334 1.00 0.00 H new ATOM 496 N ALA A 31 4.195 15.610 3.691 1.00 0.00 N ATOM 497 CA ALA A 31 5.188 16.643 3.391 1.00 0.00 C ATOM 498 C ALA A 31 4.759 17.543 2.215 1.00 0.00 C ATOM 499 O ALA A 31 4.881 18.764 2.294 1.00 0.00 O ATOM 500 CB ALA A 31 6.549 15.985 3.125 1.00 0.00 C ATOM 0 H ALA A 31 4.571 14.664 3.631 1.00 0.00 H new ATOM 0 HA ALA A 31 5.271 17.297 4.259 1.00 0.00 H new ATOM 0 HB1 ALA A 31 7.288 16.755 2.902 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.862 15.427 4.007 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.465 15.306 2.277 1.00 0.00 H new ATOM 506 N ALA A 32 4.245 16.940 1.132 1.00 0.00 N ATOM 507 CA ALA A 32 3.748 17.628 -0.058 1.00 0.00 C ATOM 508 C ALA A 32 2.549 18.549 0.239 1.00 0.00 C ATOM 509 O ALA A 32 2.556 19.713 -0.159 1.00 0.00 O ATOM 510 CB ALA A 32 3.410 16.597 -1.144 1.00 0.00 C ATOM 0 H ALA A 32 4.163 15.926 1.064 1.00 0.00 H new ATOM 0 HA ALA A 32 4.541 18.284 -0.419 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.039 17.111 -2.031 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.306 16.031 -1.400 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.644 15.916 -0.773 1.00 0.00 H new ATOM 516 N ILE A 33 1.515 18.032 0.921 1.00 0.00 N ATOM 517 CA ILE A 33 0.291 18.773 1.256 1.00 0.00 C ATOM 518 C ILE A 33 0.544 19.806 2.375 1.00 0.00 C ATOM 519 O ILE A 33 0.233 20.984 2.211 1.00 0.00 O ATOM 520 CB ILE A 33 -0.849 17.785 1.616 1.00 0.00 C ATOM 521 CG1 ILE A 33 -1.205 16.912 0.392 1.00 0.00 C ATOM 522 CG2 ILE A 33 -2.103 18.534 2.113 1.00 0.00 C ATOM 523 CD1 ILE A 33 -2.223 15.807 0.704 1.00 0.00 C ATOM 0 H ILE A 33 1.507 17.070 1.261 1.00 0.00 H new ATOM 0 HA ILE A 33 -0.024 19.340 0.380 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.495 17.144 2.423 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.604 17.551 -0.396 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.294 16.457 0.003 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.884 17.814 2.357 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.853 19.113 3.002 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.460 19.205 1.331 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.426 15.234 -0.200 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.818 15.145 1.470 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -3.148 16.256 1.064 1.00 0.00 H new