USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 209 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -105:sc= -0.29 (180deg=-1.55!) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -1.64! C(o=-1.6!,f=-5.2!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot -50:sc= 1.12 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.347 7.531 3.612 1.00 0.00 N ATOM 2 CA MET A 1 -12.297 6.060 3.368 1.00 0.00 C ATOM 3 C MET A 1 -12.502 5.301 4.683 1.00 0.00 C ATOM 4 O MET A 1 -11.572 4.737 5.228 1.00 0.00 O ATOM 5 CB MET A 1 -10.899 5.799 2.807 1.00 0.00 C ATOM 6 CG MET A 1 -10.975 5.683 1.284 1.00 0.00 C ATOM 7 SD MET A 1 -10.038 7.035 0.528 1.00 0.00 S ATOM 8 CE MET A 1 -10.811 6.964 -1.105 1.00 0.00 C ATOM 0 H1 MET A 1 -13.254 7.909 3.272 1.00 0.00 H new ATOM 0 H2 MET A 1 -12.254 7.717 4.631 1.00 0.00 H new ATOM 0 H3 MET A 1 -11.567 7.994 3.103 1.00 0.00 H new ATOM 0 HA MET A 1 -13.077 5.726 2.684 1.00 0.00 H new ATOM 0 HB2 MET A 1 -10.226 6.609 3.088 1.00 0.00 H new ATOM 0 HB3 MET A 1 -10.490 4.883 3.232 1.00 0.00 H new ATOM 0 HG2 MET A 1 -10.573 4.723 0.961 1.00 0.00 H new ATOM 0 HG3 MET A 1 -12.014 5.719 0.957 1.00 0.00 H new ATOM 0 HE1 MET A 1 -10.374 7.728 -1.748 1.00 0.00 H new ATOM 0 HE2 MET A 1 -10.643 5.981 -1.545 1.00 0.00 H new ATOM 0 HE3 MET A 1 -11.882 7.140 -1.008 1.00 0.00 H new ATOM 20 N PRO A 2 -13.721 5.318 5.147 1.00 0.00 N ATOM 21 CA PRO A 2 -14.069 4.627 6.413 1.00 0.00 C ATOM 22 C PRO A 2 -14.103 3.110 6.208 1.00 0.00 C ATOM 23 O PRO A 2 -14.358 2.355 7.126 1.00 0.00 O ATOM 24 CB PRO A 2 -15.462 5.159 6.737 1.00 0.00 C ATOM 25 CG PRO A 2 -16.034 5.578 5.420 1.00 0.00 C ATOM 26 CD PRO A 2 -14.879 5.979 4.539 1.00 0.00 C ATOM 0 HA PRO A 2 -13.348 4.808 7.210 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -16.077 4.392 7.208 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -15.412 5.999 7.430 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -16.597 4.761 4.968 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -16.727 6.410 5.549 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -15.030 5.652 3.510 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -14.753 7.061 4.515 1.00 0.00 H new ATOM 34 N GLY A 3 -13.849 2.658 5.012 1.00 0.00 N ATOM 35 CA GLY A 3 -13.868 1.191 4.749 1.00 0.00 C ATOM 36 C GLY A 3 -12.491 0.599 5.053 1.00 0.00 C ATOM 37 O GLY A 3 -11.590 0.649 4.240 1.00 0.00 O ATOM 0 H GLY A 3 -13.629 3.241 4.204 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -14.626 0.710 5.367 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -14.136 1.001 3.710 1.00 0.00 H new ATOM 41 N THR A 4 -12.320 0.037 6.219 1.00 0.00 N ATOM 42 CA THR A 4 -11.000 -0.556 6.573 1.00 0.00 C ATOM 43 C THR A 4 -10.668 -1.687 5.596 1.00 0.00 C ATOM 44 O THR A 4 -9.518 -1.992 5.350 1.00 0.00 O ATOM 45 CB THR A 4 -11.055 -1.109 7.999 1.00 0.00 C ATOM 46 OG1 THR A 4 -9.734 -1.377 8.452 1.00 0.00 O ATOM 47 CG2 THR A 4 -11.876 -2.400 8.021 1.00 0.00 C ATOM 0 H THR A 4 -13.037 -0.037 6.941 1.00 0.00 H new ATOM 0 HA THR A 4 -10.229 0.212 6.512 1.00 0.00 H new ATOM 0 HB THR A 4 -11.524 -0.375 8.654 1.00 0.00 H new ATOM 0 HG1 THR A 4 -9.767 -1.730 9.366 1.00 0.00 H new ATOM 0 HG21 THR A 4 -11.913 -2.791 9.038 1.00 0.00 H new ATOM 0 HG22 THR A 4 -12.889 -2.193 7.675 1.00 0.00 H new ATOM 0 HG23 THR A 4 -11.412 -3.137 7.366 1.00 0.00 H new ATOM 55 N ILE A 5 -11.668 -2.314 5.037 1.00 0.00 N ATOM 56 CA ILE A 5 -11.409 -3.425 4.078 1.00 0.00 C ATOM 57 C ILE A 5 -10.656 -2.883 2.861 1.00 0.00 C ATOM 58 O ILE A 5 -9.996 -3.616 2.150 1.00 0.00 O ATOM 59 CB ILE A 5 -12.742 -4.030 3.630 1.00 0.00 C ATOM 60 CG1 ILE A 5 -13.569 -4.403 4.861 1.00 0.00 C ATOM 61 CG2 ILE A 5 -12.478 -5.286 2.797 1.00 0.00 C ATOM 62 CD1 ILE A 5 -14.789 -3.485 4.957 1.00 0.00 C ATOM 0 H ILE A 5 -12.652 -2.105 5.203 1.00 0.00 H new ATOM 0 HA ILE A 5 -10.807 -4.193 4.563 1.00 0.00 H new ATOM 0 HB ILE A 5 -13.288 -3.303 3.029 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -13.888 -5.443 4.796 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -12.961 -4.312 5.761 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -13.427 -5.717 2.478 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.886 -5.023 1.920 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -11.933 -6.014 3.398 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -15.377 -3.752 5.835 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -14.459 -2.450 5.043 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -15.401 -3.598 4.062 1.00 0.00 H new ATOM 74 N LYS A 6 -10.747 -1.603 2.618 1.00 0.00 N ATOM 75 CA LYS A 6 -10.034 -1.013 1.449 1.00 0.00 C ATOM 76 C LYS A 6 -8.779 -0.287 1.935 1.00 0.00 C ATOM 77 O LYS A 6 -7.729 -0.367 1.328 1.00 0.00 O ATOM 78 CB LYS A 6 -10.956 -0.020 0.737 1.00 0.00 C ATOM 79 CG LYS A 6 -11.956 -0.782 -0.134 1.00 0.00 C ATOM 80 CD LYS A 6 -11.538 -0.681 -1.603 1.00 0.00 C ATOM 81 CE LYS A 6 -12.569 -1.397 -2.479 1.00 0.00 C ATOM 82 NZ LYS A 6 -11.964 -1.423 -3.840 1.00 0.00 N ATOM 0 H LYS A 6 -11.284 -0.941 3.178 1.00 0.00 H new ATOM 0 HA LYS A 6 -9.751 -1.805 0.756 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -11.486 0.589 1.469 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -10.368 0.661 0.122 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -11.997 -1.827 0.172 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -12.957 -0.371 -0.001 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -11.459 0.365 -1.898 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.554 -1.127 -1.743 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.765 -2.405 -2.114 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -13.522 -0.868 -2.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.612 -1.899 -4.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.795 -0.449 -4.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.062 -1.939 -3.809 1.00 0.00 H new ATOM 96 N GLU A 7 -8.877 0.420 3.028 1.00 0.00 N ATOM 97 CA GLU A 7 -7.688 1.149 3.554 1.00 0.00 C ATOM 98 C GLU A 7 -6.644 0.140 4.037 1.00 0.00 C ATOM 99 O GLU A 7 -5.508 0.486 4.299 1.00 0.00 O ATOM 100 CB GLU A 7 -8.115 2.042 4.722 1.00 0.00 C ATOM 101 CG GLU A 7 -8.933 3.221 4.191 1.00 0.00 C ATOM 102 CD GLU A 7 -8.220 4.532 4.530 1.00 0.00 C ATOM 103 OE1 GLU A 7 -7.837 4.696 5.677 1.00 0.00 O ATOM 104 OE2 GLU A 7 -8.069 5.349 3.636 1.00 0.00 O ATOM 0 H GLU A 7 -9.729 0.524 3.579 1.00 0.00 H new ATOM 0 HA GLU A 7 -7.259 1.765 2.764 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -8.706 1.468 5.435 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -7.237 2.406 5.255 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -9.060 3.132 3.112 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -9.930 3.213 4.631 1.00 0.00 H new ATOM 111 N ASN A 8 -7.017 -1.105 4.154 1.00 0.00 N ATOM 112 CA ASN A 8 -6.045 -2.136 4.617 1.00 0.00 C ATOM 113 C ASN A 8 -5.284 -2.689 3.411 1.00 0.00 C ATOM 114 O ASN A 8 -4.070 -2.747 3.403 1.00 0.00 O ATOM 115 CB ASN A 8 -6.797 -3.270 5.315 1.00 0.00 C ATOM 116 CG ASN A 8 -5.801 -4.333 5.785 1.00 0.00 C ATOM 117 OD1 ASN A 8 -4.868 -4.661 5.081 1.00 0.00 O ATOM 118 ND2 ASN A 8 -5.961 -4.888 6.955 1.00 0.00 N ATOM 0 H ASN A 8 -7.954 -1.453 3.949 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.341 -1.688 5.318 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.356 -2.880 6.165 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.522 -3.713 4.633 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.302 -5.597 7.278 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.745 -4.613 7.547 1.00 0.00 H new ATOM 125 N ILE A 9 -5.988 -3.093 2.390 1.00 0.00 N ATOM 126 CA ILE A 9 -5.304 -3.637 1.183 1.00 0.00 C ATOM 127 C ILE A 9 -4.594 -2.497 0.450 1.00 0.00 C ATOM 128 O ILE A 9 -3.705 -2.716 -0.348 1.00 0.00 O ATOM 129 CB ILE A 9 -6.337 -4.277 0.254 1.00 0.00 C ATOM 130 CG1 ILE A 9 -7.224 -5.231 1.060 1.00 0.00 C ATOM 131 CG2 ILE A 9 -5.618 -5.058 -0.848 1.00 0.00 C ATOM 132 CD1 ILE A 9 -6.381 -6.397 1.581 1.00 0.00 C ATOM 0 H ILE A 9 -7.006 -3.070 2.339 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.575 -4.389 1.484 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.953 -3.499 -0.196 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.683 -4.700 1.894 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -8.035 -5.606 0.435 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.354 -5.514 -1.510 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.985 -4.380 -1.421 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -5.002 -5.837 -0.399 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -7.013 -7.075 2.154 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.943 -6.934 0.740 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.586 -6.014 2.221 1.00 0.00 H new ATOM 144 N ILE A 10 -4.979 -1.278 0.720 1.00 0.00 N ATOM 145 CA ILE A 10 -4.326 -0.123 0.045 1.00 0.00 C ATOM 146 C ILE A 10 -2.870 -0.030 0.510 1.00 0.00 C ATOM 147 O ILE A 10 -1.950 -0.071 -0.283 1.00 0.00 O ATOM 148 CB ILE A 10 -5.090 1.157 0.393 1.00 0.00 C ATOM 149 CG1 ILE A 10 -6.216 1.329 -0.622 1.00 0.00 C ATOM 150 CG2 ILE A 10 -4.164 2.378 0.330 1.00 0.00 C ATOM 151 CD1 ILE A 10 -5.629 1.393 -2.034 1.00 0.00 C ATOM 0 H ILE A 10 -5.718 -1.034 1.379 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.340 -0.256 -1.037 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.486 1.078 1.406 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.918 0.498 -0.546 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.776 2.240 -0.408 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.728 3.276 0.581 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.347 2.252 1.041 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.757 2.475 -0.677 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.435 1.516 -2.758 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.945 2.239 -2.106 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.089 0.470 -2.246 1.00 0.00 H new ATOM 163 N GLY A 11 -2.654 0.088 1.792 1.00 0.00 N ATOM 164 CA GLY A 11 -1.259 0.175 2.303 1.00 0.00 C ATOM 165 C GLY A 11 -0.471 -1.040 1.813 1.00 0.00 C ATOM 166 O GLY A 11 0.744 -1.031 1.771 1.00 0.00 O ATOM 0 H GLY A 11 -3.382 0.128 2.505 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.788 1.094 1.955 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.259 0.209 3.392 1.00 0.00 H new ATOM 170 N VAL A 12 -1.155 -2.087 1.438 1.00 0.00 N ATOM 171 CA VAL A 12 -0.450 -3.304 0.945 1.00 0.00 C ATOM 172 C VAL A 12 -0.188 -3.169 -0.556 1.00 0.00 C ATOM 173 O VAL A 12 0.682 -3.816 -1.105 1.00 0.00 O ATOM 174 CB VAL A 12 -1.320 -4.536 1.201 1.00 0.00 C ATOM 175 CG1 VAL A 12 -0.675 -5.762 0.554 1.00 0.00 C ATOM 176 CG2 VAL A 12 -1.447 -4.765 2.709 1.00 0.00 C ATOM 0 H VAL A 12 -2.173 -2.152 1.452 1.00 0.00 H new ATOM 0 HA VAL A 12 0.498 -3.412 1.471 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.309 -4.377 0.771 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -1.296 -6.639 0.737 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.583 -5.600 -0.520 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.314 -5.922 0.983 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.067 -5.643 2.893 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.457 -4.923 3.138 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.907 -3.892 3.172 1.00 0.00 H new ATOM 186 N SER A 13 -0.935 -2.335 -1.226 1.00 0.00 N ATOM 187 CA SER A 13 -0.729 -2.162 -2.692 1.00 0.00 C ATOM 188 C SER A 13 -0.281 -0.727 -2.983 1.00 0.00 C ATOM 189 O SER A 13 -0.093 -0.348 -4.122 1.00 0.00 O ATOM 190 CB SER A 13 -2.040 -2.445 -3.425 1.00 0.00 C ATOM 191 OG SER A 13 -2.704 -1.217 -3.693 1.00 0.00 O ATOM 0 H SER A 13 -1.679 -1.766 -0.822 1.00 0.00 H new ATOM 0 HA SER A 13 0.039 -2.856 -3.035 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.842 -2.975 -4.357 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.676 -3.091 -2.820 1.00 0.00 H new ATOM 0 HG SER A 13 -3.544 -1.396 -4.165 1.00 0.00 H new ATOM 197 N TYR A 14 -0.111 0.074 -1.967 1.00 0.00 N ATOM 198 CA TYR A 14 0.323 1.482 -2.193 1.00 0.00 C ATOM 199 C TYR A 14 1.585 1.769 -1.377 1.00 0.00 C ATOM 200 O TYR A 14 2.456 2.503 -1.801 1.00 0.00 O ATOM 201 CB TYR A 14 -0.794 2.434 -1.759 1.00 0.00 C ATOM 202 CG TYR A 14 -1.325 3.172 -2.964 1.00 0.00 C ATOM 203 CD1 TYR A 14 -2.295 2.575 -3.780 1.00 0.00 C ATOM 204 CD2 TYR A 14 -0.850 4.453 -3.266 1.00 0.00 C ATOM 205 CE1 TYR A 14 -2.789 3.260 -4.897 1.00 0.00 C ATOM 206 CE2 TYR A 14 -1.343 5.138 -4.383 1.00 0.00 C ATOM 207 CZ TYR A 14 -2.313 4.541 -5.199 1.00 0.00 C ATOM 208 OH TYR A 14 -2.800 5.215 -6.299 1.00 0.00 O ATOM 0 H TYR A 14 -0.254 -0.185 -0.991 1.00 0.00 H new ATOM 0 HA TYR A 14 0.537 1.630 -3.251 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.597 1.874 -1.279 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.416 3.143 -1.023 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.662 1.586 -3.547 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.103 4.914 -2.637 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.537 2.800 -5.525 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.976 6.127 -4.616 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.366 6.091 -6.365 1.00 0.00 H new ATOM 218 N ASP A 15 1.693 1.199 -0.207 1.00 0.00 N ATOM 219 CA ASP A 15 2.901 1.444 0.630 1.00 0.00 C ATOM 220 C ASP A 15 4.075 0.631 0.079 1.00 0.00 C ATOM 221 O ASP A 15 5.199 1.089 0.048 1.00 0.00 O ATOM 222 CB ASP A 15 2.617 1.020 2.073 1.00 0.00 C ATOM 223 CG ASP A 15 3.222 2.043 3.037 1.00 0.00 C ATOM 224 OD1 ASP A 15 2.960 3.222 2.858 1.00 0.00 O ATOM 225 OD2 ASP A 15 3.934 1.631 3.937 1.00 0.00 O ATOM 0 H ASP A 15 0.998 0.576 0.204 1.00 0.00 H new ATOM 0 HA ASP A 15 3.151 2.505 0.607 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.542 0.944 2.235 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.039 0.033 2.262 1.00 0.00 H new ATOM 230 N GLU A 16 3.821 -0.572 -0.358 1.00 0.00 N ATOM 231 CA GLU A 16 4.921 -1.414 -0.908 1.00 0.00 C ATOM 232 C GLU A 16 5.579 -0.689 -2.083 1.00 0.00 C ATOM 233 O GLU A 16 6.788 -0.651 -2.201 1.00 0.00 O ATOM 234 CB GLU A 16 4.349 -2.748 -1.388 1.00 0.00 C ATOM 235 CG GLU A 16 5.011 -3.895 -0.622 1.00 0.00 C ATOM 236 CD GLU A 16 5.527 -4.939 -1.613 1.00 0.00 C ATOM 237 OE1 GLU A 16 6.361 -4.590 -2.430 1.00 0.00 O ATOM 238 OE2 GLU A 16 5.077 -6.071 -1.538 1.00 0.00 O ATOM 0 H GLU A 16 2.899 -1.008 -0.358 1.00 0.00 H new ATOM 0 HA GLU A 16 5.664 -1.595 -0.131 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.270 -2.769 -1.234 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.521 -2.865 -2.458 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.834 -3.515 -0.016 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.295 -4.350 0.062 1.00 0.00 H new ATOM 245 N TYR A 17 4.797 -0.102 -2.949 1.00 0.00 N ATOM 246 CA TYR A 17 5.389 0.626 -4.103 1.00 0.00 C ATOM 247 C TYR A 17 6.222 1.788 -3.556 1.00 0.00 C ATOM 248 O TYR A 17 7.415 1.872 -3.773 1.00 0.00 O ATOM 249 CB TYR A 17 4.253 1.129 -5.020 1.00 0.00 C ATOM 250 CG TYR A 17 4.284 2.639 -5.152 1.00 0.00 C ATOM 251 CD1 TYR A 17 5.296 3.252 -5.898 1.00 0.00 C ATOM 252 CD2 TYR A 17 3.304 3.417 -4.526 1.00 0.00 C ATOM 253 CE1 TYR A 17 5.328 4.646 -6.019 1.00 0.00 C ATOM 254 CE2 TYR A 17 3.336 4.811 -4.647 1.00 0.00 C ATOM 255 CZ TYR A 17 4.348 5.425 -5.395 1.00 0.00 C ATOM 256 OH TYR A 17 4.379 6.800 -5.514 1.00 0.00 O ATOM 0 H TYR A 17 3.778 -0.096 -2.906 1.00 0.00 H new ATOM 0 HA TYR A 17 6.034 -0.025 -4.693 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.348 0.673 -6.005 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.290 0.816 -4.616 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.052 2.650 -6.380 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.524 2.942 -3.950 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.109 5.120 -6.594 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.581 5.413 -4.164 1.00 0.00 H new ATOM 0 HH TYR A 17 3.626 7.188 -5.021 1.00 0.00 H new ATOM 266 N ARG A 18 5.596 2.676 -2.835 1.00 0.00 N ATOM 267 CA ARG A 18 6.340 3.825 -2.256 1.00 0.00 C ATOM 268 C ARG A 18 7.522 3.282 -1.457 1.00 0.00 C ATOM 269 O ARG A 18 8.480 3.977 -1.187 1.00 0.00 O ATOM 270 CB ARG A 18 5.417 4.617 -1.326 1.00 0.00 C ATOM 271 CG ARG A 18 5.847 6.084 -1.306 1.00 0.00 C ATOM 272 CD ARG A 18 4.738 6.931 -0.682 1.00 0.00 C ATOM 273 NE ARG A 18 4.082 7.746 -1.741 1.00 0.00 N ATOM 274 CZ ARG A 18 2.795 7.960 -1.695 1.00 0.00 C ATOM 275 NH1 ARG A 18 1.965 7.011 -2.029 1.00 0.00 N ATOM 276 NH2 ARG A 18 2.341 9.120 -1.311 1.00 0.00 N ATOM 0 H ARG A 18 4.599 2.654 -2.622 1.00 0.00 H new ATOM 0 HA ARG A 18 6.693 4.481 -3.051 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.384 4.535 -1.665 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.456 4.202 -0.319 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.769 6.196 -0.736 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.055 6.427 -2.319 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.004 6.288 -0.196 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.152 7.581 0.088 1.00 0.00 H new ATOM 0 HE ARG A 18 4.638 8.137 -2.502 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.322 6.103 -2.326 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.959 7.177 -1.993 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.991 9.860 -1.047 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.336 9.288 -1.275 1.00 0.00 H new ATOM 290 N TYR A 19 7.450 2.037 -1.073 1.00 0.00 N ATOM 291 CA TYR A 19 8.540 1.418 -0.289 1.00 0.00 C ATOM 292 C TYR A 19 9.532 0.737 -1.238 1.00 0.00 C ATOM 293 O TYR A 19 10.613 0.345 -0.848 1.00 0.00 O ATOM 294 CB TYR A 19 7.918 0.376 0.631 1.00 0.00 C ATOM 295 CG TYR A 19 7.524 1.023 1.935 1.00 0.00 C ATOM 296 CD1 TYR A 19 7.154 2.374 1.964 1.00 0.00 C ATOM 297 CD2 TYR A 19 7.527 0.272 3.116 1.00 0.00 C ATOM 298 CE1 TYR A 19 6.788 2.973 3.175 1.00 0.00 C ATOM 299 CE2 TYR A 19 7.160 0.872 4.328 1.00 0.00 C ATOM 300 CZ TYR A 19 6.791 2.221 4.357 1.00 0.00 C ATOM 301 OH TYR A 19 6.429 2.812 5.550 1.00 0.00 O ATOM 0 H TYR A 19 6.666 1.417 -1.276 1.00 0.00 H new ATOM 0 HA TYR A 19 9.070 2.173 0.291 1.00 0.00 H new ATOM 0 HB2 TYR A 19 7.044 -0.068 0.155 1.00 0.00 H new ATOM 0 HB3 TYR A 19 8.627 -0.432 0.814 1.00 0.00 H new ATOM 0 HD1 TYR A 19 7.151 2.953 1.052 1.00 0.00 H new ATOM 0 HD2 TYR A 19 7.812 -0.769 3.093 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.503 4.015 3.198 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.162 0.293 5.240 1.00 0.00 H new ATOM 0 HH TYR A 19 6.484 2.152 6.272 1.00 0.00 H new ATOM 311 N ARG A 20 9.162 0.583 -2.481 1.00 0.00 N ATOM 312 CA ARG A 20 10.072 -0.083 -3.458 1.00 0.00 C ATOM 313 C ARG A 20 11.215 0.861 -3.839 1.00 0.00 C ATOM 314 O ARG A 20 12.330 0.435 -4.064 1.00 0.00 O ATOM 315 CB ARG A 20 9.279 -0.457 -4.714 1.00 0.00 C ATOM 316 CG ARG A 20 10.245 -0.861 -5.832 1.00 0.00 C ATOM 317 CD ARG A 20 9.576 -1.902 -6.732 1.00 0.00 C ATOM 318 NE ARG A 20 9.869 -1.589 -8.160 1.00 0.00 N ATOM 319 CZ ARG A 20 11.101 -1.410 -8.550 1.00 0.00 C ATOM 320 NH1 ARG A 20 12.015 -2.294 -8.255 1.00 0.00 N ATOM 321 NH2 ARG A 20 11.420 -0.348 -9.238 1.00 0.00 N ATOM 0 H ARG A 20 8.267 0.890 -2.863 1.00 0.00 H new ATOM 0 HA ARG A 20 10.490 -0.981 -3.004 1.00 0.00 H new ATOM 0 HB2 ARG A 20 8.597 -1.279 -4.494 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.668 0.387 -5.035 1.00 0.00 H new ATOM 0 HG2 ARG A 20 10.527 0.014 -6.417 1.00 0.00 H new ATOM 0 HG3 ARG A 20 11.162 -1.268 -5.406 1.00 0.00 H new ATOM 0 HD2 ARG A 20 9.941 -2.899 -6.485 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.499 -1.906 -6.563 1.00 0.00 H new ATOM 0 HE ARG A 20 9.106 -1.515 -8.832 1.00 0.00 H new ATOM 0 HH11 ARG A 20 11.766 -3.126 -7.719 1.00 0.00 H new ATOM 0 HH12 ARG A 20 12.978 -2.153 -8.560 1.00 0.00 H new ATOM 0 HH21 ARG A 20 10.706 0.342 -9.471 1.00 0.00 H new ATOM 0 HH22 ARG A 20 12.383 -0.208 -9.543 1.00 0.00 H new ATOM 335 N SER A 21 10.951 2.135 -3.920 1.00 0.00 N ATOM 336 CA SER A 21 12.031 3.090 -4.296 1.00 0.00 C ATOM 337 C SER A 21 12.742 3.589 -3.042 1.00 0.00 C ATOM 338 O SER A 21 13.354 4.638 -3.036 1.00 0.00 O ATOM 339 CB SER A 21 11.429 4.275 -5.051 1.00 0.00 C ATOM 340 OG SER A 21 12.463 5.186 -5.398 1.00 0.00 O ATOM 0 H SER A 21 10.039 2.555 -3.743 1.00 0.00 H new ATOM 0 HA SER A 21 12.751 2.581 -4.937 1.00 0.00 H new ATOM 0 HB2 SER A 21 10.919 3.927 -5.949 1.00 0.00 H new ATOM 0 HB3 SER A 21 10.682 4.773 -4.433 1.00 0.00 H new ATOM 0 HG SER A 21 13.002 5.387 -4.604 1.00 0.00 H new ATOM 346 N VAL A 22 12.643 2.857 -1.972 1.00 0.00 N ATOM 347 CA VAL A 22 13.282 3.290 -0.714 1.00 0.00 C ATOM 348 C VAL A 22 13.680 2.057 0.111 1.00 0.00 C ATOM 349 O VAL A 22 14.755 1.999 0.675 1.00 0.00 O ATOM 350 CB VAL A 22 12.263 4.144 0.039 1.00 0.00 C ATOM 351 CG1 VAL A 22 10.850 3.645 -0.274 1.00 0.00 C ATOM 352 CG2 VAL A 22 12.508 4.075 1.547 1.00 0.00 C ATOM 0 H VAL A 22 12.141 1.970 -1.920 1.00 0.00 H new ATOM 0 HA VAL A 22 14.186 3.868 -0.905 1.00 0.00 H new ATOM 0 HB VAL A 22 12.370 5.180 -0.283 1.00 0.00 H new ATOM 0 HG11 VAL A 22 10.122 4.253 0.263 1.00 0.00 H new ATOM 0 HG12 VAL A 22 10.666 3.721 -1.346 1.00 0.00 H new ATOM 0 HG13 VAL A 22 10.754 2.605 0.038 1.00 0.00 H new ATOM 0 HG21 VAL A 22 11.771 4.690 2.064 1.00 0.00 H new ATOM 0 HG22 VAL A 22 12.418 3.042 1.883 1.00 0.00 H new ATOM 0 HG23 VAL A 22 13.509 4.444 1.770 1.00 0.00 H new ATOM 362 N ILE A 23 12.823 1.077 0.189 1.00 0.00 N ATOM 363 CA ILE A 23 13.152 -0.140 0.981 1.00 0.00 C ATOM 364 C ILE A 23 13.777 -1.194 0.066 1.00 0.00 C ATOM 365 O ILE A 23 14.924 -1.562 0.221 1.00 0.00 O ATOM 366 CB ILE A 23 11.872 -0.698 1.601 1.00 0.00 C ATOM 367 CG1 ILE A 23 10.979 0.462 2.058 1.00 0.00 C ATOM 368 CG2 ILE A 23 12.227 -1.580 2.800 1.00 0.00 C ATOM 369 CD1 ILE A 23 11.549 1.078 3.338 1.00 0.00 C ATOM 0 H ILE A 23 11.908 1.067 -0.262 1.00 0.00 H new ATOM 0 HA ILE A 23 13.859 0.118 1.769 1.00 0.00 H new ATOM 0 HB ILE A 23 11.338 -1.295 0.861 1.00 0.00 H new ATOM 0 HG12 ILE A 23 10.919 1.218 1.275 1.00 0.00 H new ATOM 0 HG13 ILE A 23 9.965 0.105 2.235 1.00 0.00 H new ATOM 0 HG21 ILE A 23 11.314 -1.978 3.242 1.00 0.00 H new ATOM 0 HG22 ILE A 23 12.860 -2.404 2.471 1.00 0.00 H new ATOM 0 HG23 ILE A 23 12.761 -0.987 3.542 1.00 0.00 H new ATOM 0 HD11 ILE A 23 10.912 1.902 3.660 1.00 0.00 H new ATOM 0 HD12 ILE A 23 11.586 0.321 4.121 1.00 0.00 H new ATOM 0 HD13 ILE A 23 12.555 1.451 3.146 1.00 0.00 H new ATOM 381 N LYS A 24 13.031 -1.687 -0.884 1.00 0.00 N ATOM 382 CA LYS A 24 13.586 -2.719 -1.802 1.00 0.00 C ATOM 383 C LYS A 24 13.998 -3.950 -0.991 1.00 0.00 C ATOM 384 O LYS A 24 14.994 -4.586 -1.271 1.00 0.00 O ATOM 385 CB LYS A 24 14.809 -2.156 -2.529 1.00 0.00 C ATOM 386 CG LYS A 24 15.113 -3.018 -3.755 1.00 0.00 C ATOM 387 CD LYS A 24 16.571 -3.478 -3.707 1.00 0.00 C ATOM 388 CE LYS A 24 17.256 -3.144 -5.033 1.00 0.00 C ATOM 389 NZ LYS A 24 17.610 -4.463 -5.625 1.00 0.00 N ATOM 0 H LYS A 24 12.063 -1.420 -1.063 1.00 0.00 H new ATOM 0 HA LYS A 24 12.828 -2.999 -2.534 1.00 0.00 H new ATOM 0 HB2 LYS A 24 14.623 -1.126 -2.832 1.00 0.00 H new ATOM 0 HB3 LYS A 24 15.669 -2.141 -1.859 1.00 0.00 H new ATOM 0 HG2 LYS A 24 14.449 -3.882 -3.779 1.00 0.00 H new ATOM 0 HG3 LYS A 24 14.930 -2.450 -4.667 1.00 0.00 H new ATOM 0 HD2 LYS A 24 17.091 -2.988 -2.884 1.00 0.00 H new ATOM 0 HD3 LYS A 24 16.619 -4.551 -3.521 1.00 0.00 H new ATOM 0 HE2 LYS A 24 16.592 -2.582 -5.690 1.00 0.00 H new ATOM 0 HE3 LYS A 24 18.143 -2.531 -4.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 18.085 -4.317 -6.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 18.248 -4.973 -4.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 16.745 -5.022 -5.770 1.00 0.00 H new ATOM 403 N ALA A 25 13.238 -4.288 0.015 1.00 0.00 N ATOM 404 CA ALA A 25 13.585 -5.475 0.846 1.00 0.00 C ATOM 405 C ALA A 25 13.934 -6.653 -0.066 1.00 0.00 C ATOM 406 O ALA A 25 13.302 -6.782 -1.102 1.00 0.00 O ATOM 407 CB ALA A 25 12.390 -5.847 1.727 1.00 0.00 C ATOM 408 OXT ALA A 25 14.826 -7.406 0.287 1.00 0.00 O ATOM 0 H ALA A 25 12.392 -3.793 0.297 1.00 0.00 H new ATOM 0 HA ALA A 25 14.442 -5.239 1.477 1.00 0.00 H new ATOM 0 HB1 ALA A 25 12.643 -6.715 2.335 1.00 0.00 H new ATOM 0 HB2 ALA A 25 12.142 -5.008 2.377 1.00 0.00 H new ATOM 0 HB3 ALA A 25 11.533 -6.083 1.097 1.00 0.00 H new TER 414 ALA A 25