USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 206 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 170:sc= 0.208 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 164:sc= 0.0134 USER MOD Single : A 24 THR OG1 : rot 74:sc= -3.04! USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -16.790 0.447 2.642 1.00 0.00 N HETATM 2 CA PCA A 1 -15.444 1.051 2.669 1.00 0.00 C HETATM 3 CB PCA A 1 -14.828 0.401 3.882 1.00 0.00 C HETATM 4 CG PCA A 1 -15.907 -0.323 4.597 1.00 0.00 C HETATM 5 CD PCA A 1 -17.137 -0.302 3.713 1.00 0.00 C HETATM 6 OE PCA A 1 -18.062 -1.113 3.784 1.00 0.00 O HETATM 7 C PCA A 1 -14.618 0.803 1.412 1.00 0.00 C HETATM 8 O PCA A 1 -14.777 -0.228 0.750 1.00 0.00 O HETATM 0 H2 PCA A 1 -17.285 0.662 3.531 1.00 0.00 H new HETATM 0 HA PCA A 1 -15.485 2.139 2.711 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -14.035 -0.287 3.587 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -14.375 1.151 4.530 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -15.605 -1.349 4.808 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -16.116 0.152 5.556 1.00 0.00 H new ATOM 15 N TRP A 2 -13.734 1.757 1.094 1.00 0.00 N ATOM 16 CA TRP A 2 -12.862 1.665 -0.076 1.00 0.00 C ATOM 17 C TRP A 2 -11.466 2.169 0.275 1.00 0.00 C ATOM 18 O TRP A 2 -11.203 3.378 0.290 1.00 0.00 O ATOM 19 CB TRP A 2 -13.432 2.461 -1.262 1.00 0.00 C ATOM 20 CG TRP A 2 -14.777 1.977 -1.729 1.00 0.00 C ATOM 21 CD1 TRP A 2 -15.990 2.350 -1.228 1.00 0.00 C ATOM 22 CD2 TRP A 2 -15.046 1.038 -2.781 1.00 0.00 C ATOM 23 NE1 TRP A 2 -16.997 1.699 -1.898 1.00 0.00 N ATOM 24 CE2 TRP A 2 -16.445 0.890 -2.856 1.00 0.00 C ATOM 25 CE3 TRP A 2 -14.246 0.305 -3.668 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -17.059 0.045 -3.778 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -14.856 -0.532 -4.581 1.00 0.00 C ATOM 28 CH2 TRP A 2 -16.250 -0.657 -4.631 1.00 0.00 C ATOM 0 H TRP A 2 -13.606 2.609 1.640 1.00 0.00 H new ATOM 0 HA TRP A 2 -12.803 0.618 -0.374 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.513 3.510 -0.978 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -12.729 2.409 -2.093 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -16.137 3.054 -0.422 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -17.995 1.801 -1.712 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -13.170 0.393 -3.638 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -18.134 -0.053 -3.818 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -14.247 -1.100 -5.269 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -16.696 -1.321 -5.357 1.00 0.00 H new ATOM 39 N CYS A 3 -10.588 1.221 0.603 1.00 0.00 N ATOM 40 CA CYS A 3 -9.193 1.514 0.965 1.00 0.00 C ATOM 41 C CYS A 3 -8.298 0.300 0.715 1.00 0.00 C ATOM 42 O CYS A 3 -8.785 -0.832 0.609 1.00 0.00 O ATOM 43 CB CYS A 3 -9.085 1.945 2.443 1.00 0.00 C ATOM 44 SG CYS A 3 -9.622 0.679 3.643 1.00 0.00 S ATOM 0 H CYS A 3 -10.819 0.228 0.627 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.855 2.336 0.334 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.050 2.213 2.655 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.683 2.844 2.591 1.00 0.00 H new ATOM 49 N ALA A 4 -6.985 0.551 0.627 1.00 0.00 N ATOM 50 CA ALA A 4 -5.991 -0.501 0.404 1.00 0.00 C ATOM 51 C ALA A 4 -5.555 -1.117 1.736 1.00 0.00 C ATOM 52 O ALA A 4 -5.036 -0.417 2.611 1.00 0.00 O ATOM 53 CB ALA A 4 -4.796 0.067 -0.355 1.00 0.00 C ATOM 0 H ALA A 4 -6.586 1.486 0.708 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.438 -1.292 -0.199 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.060 -0.721 -0.518 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.128 0.457 -1.317 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.344 0.871 0.226 1.00 0.00 H new ATOM 59 N GLU A 5 -5.777 -2.429 1.881 1.00 0.00 N ATOM 60 CA GLU A 5 -5.434 -3.153 3.112 1.00 0.00 C ATOM 61 C GLU A 5 -3.988 -3.690 3.069 1.00 0.00 C ATOM 62 O GLU A 5 -3.146 -3.156 2.341 1.00 0.00 O ATOM 63 CB GLU A 5 -6.471 -4.276 3.372 1.00 0.00 C ATOM 64 CG GLU A 5 -6.515 -5.381 2.318 1.00 0.00 C ATOM 65 CD GLU A 5 -7.697 -6.315 2.496 1.00 0.00 C ATOM 66 OE1 GLU A 5 -8.766 -6.036 1.916 1.00 0.00 O ATOM 67 OE2 GLU A 5 -7.552 -7.325 3.217 1.00 0.00 O ATOM 0 H GLU A 5 -6.195 -3.014 1.157 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.476 -2.458 3.950 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -6.257 -4.729 4.340 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.461 -3.825 3.443 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.560 -4.930 1.327 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.591 -5.958 2.364 1.00 0.00 H new ATOM 74 N GLU A 6 -3.715 -4.746 3.856 1.00 0.00 N ATOM 75 CA GLU A 6 -2.381 -5.360 3.928 1.00 0.00 C ATOM 76 C GLU A 6 -2.147 -6.319 2.755 1.00 0.00 C ATOM 77 O GLU A 6 -2.807 -7.358 2.641 1.00 0.00 O ATOM 78 CB GLU A 6 -2.172 -6.079 5.282 1.00 0.00 C ATOM 79 CG GLU A 6 -3.270 -7.072 5.673 1.00 0.00 C ATOM 80 CD GLU A 6 -3.004 -7.740 7.008 1.00 0.00 C ATOM 81 OE1 GLU A 6 -2.354 -8.806 7.020 1.00 0.00 O ATOM 82 OE2 GLU A 6 -3.444 -7.197 8.042 1.00 0.00 O ATOM 0 H GLU A 6 -4.409 -5.194 4.455 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.644 -4.560 3.855 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.220 -6.609 5.250 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.091 -5.326 6.066 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.227 -6.552 5.716 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.356 -7.835 4.900 1.00 0.00 H new ATOM 89 N GLY A 7 -1.205 -5.943 1.887 1.00 0.00 N ATOM 90 CA GLY A 7 -0.879 -6.750 0.718 1.00 0.00 C ATOM 91 C GLY A 7 -1.450 -6.172 -0.567 1.00 0.00 C ATOM 92 O GLY A 7 -1.371 -6.805 -1.624 1.00 0.00 O ATOM 0 H GLY A 7 -0.658 -5.086 1.975 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.204 -6.830 0.627 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.262 -7.760 0.860 1.00 0.00 H new ATOM 96 N GLU A 8 -2.025 -4.967 -0.467 1.00 0.00 N ATOM 97 CA GLU A 8 -2.616 -4.280 -1.614 1.00 0.00 C ATOM 98 C GLU A 8 -1.837 -3.005 -1.933 1.00 0.00 C ATOM 99 O GLU A 8 -1.130 -2.469 -1.075 1.00 0.00 O ATOM 100 CB GLU A 8 -4.091 -3.944 -1.339 1.00 0.00 C ATOM 101 CG GLU A 8 -5.029 -5.145 -1.412 1.00 0.00 C ATOM 102 CD GLU A 8 -5.373 -5.543 -2.839 1.00 0.00 C ATOM 103 OE1 GLU A 8 -6.373 -5.023 -3.376 1.00 0.00 O ATOM 104 OE2 GLU A 8 -4.642 -6.375 -3.415 1.00 0.00 O ATOM 0 H GLU A 8 -2.092 -4.446 0.408 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.564 -4.946 -2.476 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.171 -3.494 -0.350 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.422 -3.194 -2.058 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.566 -5.992 -0.906 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.948 -4.915 -0.873 1.00 0.00 H new ATOM 111 N SER A 9 -1.985 -2.518 -3.172 1.00 0.00 N ATOM 112 CA SER A 9 -1.292 -1.312 -3.631 1.00 0.00 C ATOM 113 C SER A 9 -1.989 -0.039 -3.151 1.00 0.00 C ATOM 114 O SER A 9 -3.208 0.101 -3.291 1.00 0.00 O ATOM 115 CB SER A 9 -1.198 -1.313 -5.155 1.00 0.00 C ATOM 116 OG SER A 9 -2.483 -1.415 -5.752 1.00 0.00 O ATOM 0 H SER A 9 -2.584 -2.946 -3.878 1.00 0.00 H new ATOM 0 HA SER A 9 -0.290 -1.322 -3.203 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.710 -0.398 -5.492 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.576 -2.146 -5.482 1.00 0.00 H new ATOM 0 HG SER A 9 -2.411 -1.247 -6.715 1.00 0.00 H new ATOM 122 N CYS A 10 -1.199 0.878 -2.587 1.00 0.00 N ATOM 123 CA CYS A 10 -1.720 2.149 -2.083 1.00 0.00 C ATOM 124 C CYS A 10 -1.444 3.290 -3.077 1.00 0.00 C ATOM 125 O CYS A 10 -1.329 4.461 -2.692 1.00 0.00 O ATOM 126 CB CYS A 10 -1.118 2.459 -0.703 1.00 0.00 C ATOM 127 SG CYS A 10 0.680 2.755 -0.704 1.00 0.00 S ATOM 0 H CYS A 10 -0.193 0.762 -2.468 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.801 2.062 -1.975 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.617 3.338 -0.294 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.335 1.628 -0.032 1.00 0.00 H new ATOM 132 N GLU A 11 -1.369 2.930 -4.366 1.00 0.00 N ATOM 133 CA GLU A 11 -1.114 3.895 -5.446 1.00 0.00 C ATOM 134 C GLU A 11 -2.405 4.597 -5.896 1.00 0.00 C ATOM 135 O GLU A 11 -2.356 5.589 -6.630 1.00 0.00 O ATOM 136 CB GLU A 11 -0.426 3.190 -6.637 1.00 0.00 C ATOM 137 CG GLU A 11 -1.263 2.105 -7.328 1.00 0.00 C ATOM 138 CD GLU A 11 -1.981 2.620 -8.561 1.00 0.00 C ATOM 139 OE1 GLU A 11 -1.395 2.551 -9.661 1.00 0.00 O ATOM 140 OE2 GLU A 11 -3.130 3.092 -8.425 1.00 0.00 O ATOM 0 H GLU A 11 -1.482 1.969 -4.688 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.446 4.665 -5.060 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.155 3.943 -7.377 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.503 2.741 -6.285 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.615 1.275 -7.610 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.996 1.712 -6.623 1.00 0.00 H new ATOM 147 N VAL A 12 -3.549 4.068 -5.447 1.00 0.00 N ATOM 148 CA VAL A 12 -4.857 4.616 -5.793 1.00 0.00 C ATOM 149 C VAL A 12 -5.619 5.019 -4.518 1.00 0.00 C ATOM 150 O VAL A 12 -6.269 6.068 -4.481 1.00 0.00 O ATOM 151 CB VAL A 12 -5.673 3.609 -6.679 1.00 0.00 C ATOM 152 CG1 VAL A 12 -5.993 2.295 -5.954 1.00 0.00 C ATOM 153 CG2 VAL A 12 -6.946 4.247 -7.230 1.00 0.00 C ATOM 0 H VAL A 12 -3.590 3.252 -4.837 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.715 5.516 -6.391 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.024 3.357 -7.518 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.558 1.641 -6.618 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.064 1.803 -5.665 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.584 2.506 -5.063 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.484 3.520 -7.838 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.579 4.568 -6.403 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.685 5.110 -7.843 1.00 0.00 H new ATOM 163 N TYR A 13 -5.526 4.169 -3.487 1.00 0.00 N ATOM 164 CA TYR A 13 -6.182 4.412 -2.214 1.00 0.00 C ATOM 165 C TYR A 13 -5.206 4.240 -1.041 1.00 0.00 C ATOM 166 O TYR A 13 -4.230 3.494 -1.154 1.00 0.00 O ATOM 167 CB TYR A 13 -7.353 3.450 -2.043 1.00 0.00 C ATOM 168 CG TYR A 13 -8.647 3.924 -2.667 1.00 0.00 C ATOM 169 CD1 TYR A 13 -8.896 3.750 -4.025 1.00 0.00 C ATOM 170 CD2 TYR A 13 -9.626 4.536 -1.897 1.00 0.00 C ATOM 171 CE1 TYR A 13 -10.080 4.177 -4.594 1.00 0.00 C ATOM 172 CE2 TYR A 13 -10.814 4.963 -2.458 1.00 0.00 C ATOM 173 CZ TYR A 13 -11.036 4.781 -3.807 1.00 0.00 C ATOM 174 OH TYR A 13 -12.218 5.207 -4.369 1.00 0.00 O ATOM 0 H TYR A 13 -4.994 3.299 -3.520 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.543 5.441 -2.214 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.084 2.488 -2.480 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.517 3.282 -0.979 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.151 3.273 -4.645 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.456 4.681 -0.840 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.255 4.038 -5.651 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.565 5.437 -1.843 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.783 5.610 -3.677 1.00 0.00 H new ATOM 184 N PRO A 14 -5.460 4.932 0.109 1.00 0.00 N ATOM 185 CA PRO A 14 -4.608 4.839 1.316 1.00 0.00 C ATOM 186 C PRO A 14 -4.736 3.476 2.019 1.00 0.00 C ATOM 187 O PRO A 14 -5.411 2.580 1.508 1.00 0.00 O ATOM 188 CB PRO A 14 -5.152 5.969 2.208 1.00 0.00 C ATOM 189 CG PRO A 14 -6.566 6.165 1.777 1.00 0.00 C ATOM 190 CD PRO A 14 -6.592 5.866 0.308 1.00 0.00 C ATOM 0 HA PRO A 14 -3.547 4.932 1.084 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.096 5.699 3.263 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.572 6.883 2.082 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.236 5.501 2.323 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.897 7.185 1.974 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -7.538 5.415 0.010 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.470 6.772 -0.285 1.00 0.00 H new ATOM 198 N CYS A 15 -4.085 3.325 3.187 1.00 0.00 N ATOM 199 CA CYS A 15 -4.155 2.075 3.954 1.00 0.00 C ATOM 200 C CYS A 15 -5.465 2.006 4.754 1.00 0.00 C ATOM 201 O CYS A 15 -6.239 2.970 4.762 1.00 0.00 O ATOM 202 CB CYS A 15 -2.936 1.935 4.872 1.00 0.00 C ATOM 203 SG CYS A 15 -1.327 2.083 4.019 1.00 0.00 S ATOM 0 H CYS A 15 -3.509 4.050 3.615 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.144 1.238 3.255 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.993 2.697 5.649 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.981 0.967 5.371 1.00 0.00 H new ATOM 208 N CYS A 16 -5.709 0.875 5.426 1.00 0.00 N ATOM 209 CA CYS A 16 -6.947 0.686 6.186 1.00 0.00 C ATOM 210 C CYS A 16 -6.705 0.556 7.694 1.00 0.00 C ATOM 211 O CYS A 16 -7.293 1.306 8.480 1.00 0.00 O ATOM 212 CB CYS A 16 -7.690 -0.544 5.660 1.00 0.00 C ATOM 213 SG CYS A 16 -7.994 -0.517 3.861 1.00 0.00 S ATOM 0 H CYS A 16 -5.069 0.082 5.458 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.555 1.579 6.043 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.115 -1.436 5.907 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.645 -0.627 6.178 1.00 0.00 H new ATOM 218 N ASP A 17 -5.845 -0.392 8.092 1.00 0.00 N ATOM 219 CA ASP A 17 -5.544 -0.636 9.513 1.00 0.00 C ATOM 220 C ASP A 17 -4.413 0.269 10.036 1.00 0.00 C ATOM 221 O ASP A 17 -3.889 0.048 11.135 1.00 0.00 O ATOM 222 CB ASP A 17 -5.177 -2.113 9.719 1.00 0.00 C ATOM 223 CG ASP A 17 -6.371 -3.038 9.564 1.00 0.00 C ATOM 224 OD1 ASP A 17 -7.052 -3.302 10.577 1.00 0.00 O ATOM 225 OD2 ASP A 17 -6.624 -3.497 8.431 1.00 0.00 O ATOM 0 H ASP A 17 -5.343 -1.005 7.449 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.440 -0.393 10.085 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.407 -2.396 9.001 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.749 -2.242 10.713 1.00 0.00 H new ATOM 230 N GLY A 18 -4.063 1.299 9.254 1.00 0.00 N ATOM 231 CA GLY A 18 -2.999 2.222 9.639 1.00 0.00 C ATOM 232 C GLY A 18 -1.631 1.750 9.176 1.00 0.00 C ATOM 233 O GLY A 18 -0.630 1.943 9.873 1.00 0.00 O ATOM 0 H GLY A 18 -4.501 1.509 8.357 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.204 3.206 9.216 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.994 2.336 10.723 1.00 0.00 H new ATOM 237 N LEU A 19 -1.604 1.128 7.989 1.00 0.00 N ATOM 238 CA LEU A 19 -0.377 0.598 7.390 1.00 0.00 C ATOM 239 C LEU A 19 0.445 1.701 6.716 1.00 0.00 C ATOM 240 O LEU A 19 -0.043 2.815 6.506 1.00 0.00 O ATOM 241 CB LEU A 19 -0.738 -0.488 6.363 1.00 0.00 C ATOM 242 CG LEU A 19 -1.637 -1.624 6.883 1.00 0.00 C ATOM 243 CD1 LEU A 19 -2.629 -2.064 5.814 1.00 0.00 C ATOM 244 CD2 LEU A 19 -0.799 -2.807 7.336 1.00 0.00 C ATOM 0 H LEU A 19 -2.436 0.979 7.418 1.00 0.00 H new ATOM 0 HA LEU A 19 0.233 0.170 8.186 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.236 -0.012 5.518 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.186 -0.925 5.983 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.196 -1.244 7.738 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.253 -2.868 6.205 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.259 -1.220 5.532 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.086 -2.420 4.938 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.454 -3.599 7.700 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.211 -3.179 6.497 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.130 -2.493 8.137 1.00 0.00 H new ATOM 256 N ILE A 20 1.697 1.371 6.391 1.00 0.00 N ATOM 257 CA ILE A 20 2.616 2.307 5.741 1.00 0.00 C ATOM 258 C ILE A 20 2.840 1.899 4.284 1.00 0.00 C ATOM 259 O ILE A 20 2.892 0.710 3.964 1.00 0.00 O ATOM 260 CB ILE A 20 3.986 2.374 6.488 1.00 0.00 C ATOM 261 CG1 ILE A 20 3.791 2.862 7.934 1.00 0.00 C ATOM 262 CG2 ILE A 20 4.982 3.287 5.758 1.00 0.00 C ATOM 263 CD1 ILE A 20 4.636 2.119 8.950 1.00 0.00 C ATOM 0 H ILE A 20 2.101 0.452 6.570 1.00 0.00 H new ATOM 0 HA ILE A 20 2.162 3.297 5.776 1.00 0.00 H new ATOM 0 HB ILE A 20 4.399 1.365 6.504 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.030 3.924 7.984 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.740 2.758 8.204 1.00 0.00 H new ATOM 0 HG21 ILE A 20 5.924 3.310 6.306 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.156 2.905 4.752 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.573 4.296 5.697 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.444 2.519 9.945 1.00 0.00 H new ATOM 0 HD12 ILE A 20 4.382 1.059 8.930 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.691 2.244 8.706 1.00 0.00 H new ATOM 275 N CYS A 21 2.983 2.905 3.416 1.00 0.00 N ATOM 276 CA CYS A 21 3.232 2.685 1.993 1.00 0.00 C ATOM 277 C CYS A 21 4.718 2.425 1.750 1.00 0.00 C ATOM 278 O CYS A 21 5.544 3.347 1.790 1.00 0.00 O ATOM 279 CB CYS A 21 2.762 3.896 1.187 1.00 0.00 C ATOM 280 SG CYS A 21 0.962 3.957 0.909 1.00 0.00 S ATOM 0 H CYS A 21 2.929 3.889 3.680 1.00 0.00 H new ATOM 0 HA CYS A 21 2.671 1.809 1.667 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.069 4.804 1.705 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.267 3.894 0.221 1.00 0.00 H new ATOM 285 N TYR A 22 5.046 1.151 1.522 1.00 0.00 N ATOM 286 CA TYR A 22 6.418 0.726 1.280 1.00 0.00 C ATOM 287 C TYR A 22 6.840 0.987 -0.168 1.00 0.00 C ATOM 288 O TYR A 22 6.042 0.780 -1.082 1.00 0.00 O ATOM 289 CB TYR A 22 6.572 -0.757 1.601 1.00 0.00 C ATOM 290 CG TYR A 22 6.786 -1.036 3.068 1.00 0.00 C ATOM 291 CD1 TYR A 22 8.068 -1.063 3.602 1.00 0.00 C ATOM 292 CD2 TYR A 22 5.714 -1.271 3.920 1.00 0.00 C ATOM 293 CE1 TYR A 22 8.277 -1.314 4.944 1.00 0.00 C ATOM 294 CE2 TYR A 22 5.915 -1.524 5.264 1.00 0.00 C ATOM 295 CZ TYR A 22 7.198 -1.544 5.771 1.00 0.00 C ATOM 296 OH TYR A 22 7.402 -1.796 7.108 1.00 0.00 O ATOM 0 H TYR A 22 4.367 0.390 1.501 1.00 0.00 H new ATOM 0 HA TYR A 22 7.066 1.311 1.933 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.681 -1.288 1.264 1.00 0.00 H new ATOM 0 HB3 TYR A 22 7.414 -1.157 1.036 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.916 -0.885 2.957 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.708 -1.256 3.526 1.00 0.00 H new ATOM 0 HE1 TYR A 22 9.280 -1.330 5.343 1.00 0.00 H new ATOM 0 HE2 TYR A 22 5.072 -1.705 5.914 1.00 0.00 H new ATOM 0 HH TYR A 22 6.559 -1.684 7.594 1.00 0.00 H new ATOM 306 N PRO A 23 8.105 1.446 -0.396 1.00 0.00 N ATOM 307 CA PRO A 23 8.628 1.728 -1.748 1.00 0.00 C ATOM 308 C PRO A 23 8.853 0.440 -2.562 1.00 0.00 C ATOM 309 O PRO A 23 9.985 0.081 -2.913 1.00 0.00 O ATOM 310 CB PRO A 23 9.949 2.464 -1.468 1.00 0.00 C ATOM 311 CG PRO A 23 10.380 2.001 -0.115 1.00 0.00 C ATOM 312 CD PRO A 23 9.114 1.727 0.653 1.00 0.00 C ATOM 0 HA PRO A 23 7.935 2.312 -2.354 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.699 2.226 -2.222 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.809 3.545 -1.488 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.994 1.104 -0.187 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.982 2.760 0.384 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.233 0.879 1.328 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.826 2.583 1.264 1.00 0.00 H new ATOM 320 N THR A 24 7.744 -0.245 -2.852 1.00 0.00 N ATOM 321 CA THR A 24 7.764 -1.502 -3.595 1.00 0.00 C ATOM 322 C THR A 24 7.514 -1.260 -5.080 1.00 0.00 C ATOM 323 O THR A 24 6.856 -0.284 -5.452 1.00 0.00 O ATOM 324 CB THR A 24 6.711 -2.500 -3.047 1.00 0.00 C ATOM 325 OG1 THR A 24 5.385 -2.016 -3.292 1.00 0.00 O ATOM 326 CG2 THR A 24 6.890 -2.719 -1.548 1.00 0.00 C ATOM 0 H THR A 24 6.809 0.058 -2.578 1.00 0.00 H new ATOM 0 HA THR A 24 8.755 -1.937 -3.466 1.00 0.00 H new ATOM 0 HB THR A 24 6.857 -3.448 -3.565 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.169 -2.121 -4.242 1.00 0.00 H new ATOM 0 HG21 THR A 24 6.138 -3.423 -1.191 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.885 -3.121 -1.355 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.775 -1.769 -1.025 1.00 0.00 H new ATOM 334 N PHE A 25 8.040 -2.156 -5.916 1.00 0.00 N ATOM 335 CA PHE A 25 7.881 -2.037 -7.359 1.00 0.00 C ATOM 336 C PHE A 25 6.895 -3.073 -7.907 1.00 0.00 C ATOM 337 O PHE A 25 6.847 -4.202 -7.411 1.00 0.00 O ATOM 338 CB PHE A 25 9.234 -2.168 -8.059 1.00 0.00 C ATOM 339 CG PHE A 25 9.847 -0.847 -8.445 1.00 0.00 C ATOM 340 CD1 PHE A 25 10.472 -0.046 -7.497 1.00 0.00 C ATOM 341 CD2 PHE A 25 9.800 -0.409 -9.758 1.00 0.00 C ATOM 342 CE1 PHE A 25 11.034 1.164 -7.855 1.00 0.00 C ATOM 343 CE2 PHE A 25 10.359 0.800 -10.121 1.00 0.00 C ATOM 344 CZ PHE A 25 10.976 1.589 -9.170 1.00 0.00 C ATOM 0 H PHE A 25 8.578 -2.969 -5.616 1.00 0.00 H new ATOM 0 HA PHE A 25 7.471 -1.048 -7.564 1.00 0.00 H new ATOM 0 HB2 PHE A 25 9.923 -2.700 -7.403 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.112 -2.777 -8.954 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.519 -0.373 -6.469 1.00 0.00 H new ATOM 0 HD2 PHE A 25 9.320 -1.021 -10.507 1.00 0.00 H new ATOM 0 HE1 PHE A 25 11.518 1.777 -7.109 1.00 0.00 H new ATOM 0 HE2 PHE A 25 10.314 1.129 -11.149 1.00 0.00 H new ATOM 0 HZ PHE A 25 11.412 2.536 -9.453 1.00 0.00 H new ATOM 354 N PRO A 26 6.090 -2.696 -8.945 1.00 0.00 N ATOM 355 CA PRO A 26 6.116 -1.355 -9.567 1.00 0.00 C ATOM 356 C PRO A 26 5.395 -0.288 -8.734 1.00 0.00 C ATOM 357 O PRO A 26 5.783 0.884 -8.749 1.00 0.00 O ATOM 358 CB PRO A 26 5.388 -1.553 -10.904 1.00 0.00 C ATOM 359 CG PRO A 26 5.044 -3.008 -10.994 1.00 0.00 C ATOM 360 CD PRO A 26 5.090 -3.553 -9.595 1.00 0.00 C ATOM 0 HA PRO A 26 7.139 -0.993 -9.666 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.489 -0.939 -10.950 1.00 0.00 H new ATOM 0 HB3 PRO A 26 6.022 -1.253 -11.738 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.054 -3.145 -11.430 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.751 -3.533 -11.637 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.120 -3.487 -9.103 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.385 -4.602 -9.579 1.00 0.00 H new ATOM 368 N GLU A 27 4.351 -0.711 -8.014 1.00 0.00 N ATOM 369 CA GLU A 27 3.564 0.193 -7.170 1.00 0.00 C ATOM 370 C GLU A 27 3.720 -0.163 -5.678 1.00 0.00 C ATOM 371 O GLU A 27 3.826 -1.346 -5.344 1.00 0.00 O ATOM 372 CB GLU A 27 2.076 0.185 -7.590 1.00 0.00 C ATOM 373 CG GLU A 27 1.464 -1.202 -7.797 1.00 0.00 C ATOM 374 CD GLU A 27 0.222 -1.166 -8.667 1.00 0.00 C ATOM 375 OE1 GLU A 27 -0.863 -0.832 -8.146 1.00 0.00 O ATOM 376 OE2 GLU A 27 0.335 -1.471 -9.873 1.00 0.00 O ATOM 0 H GLU A 27 4.030 -1.679 -7.999 1.00 0.00 H new ATOM 0 HA GLU A 27 3.948 1.203 -7.313 1.00 0.00 H new ATOM 0 HB2 GLU A 27 1.498 0.710 -6.829 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.973 0.751 -8.516 1.00 0.00 H new ATOM 0 HG2 GLU A 27 2.205 -1.858 -8.254 1.00 0.00 H new ATOM 0 HG3 GLU A 27 1.212 -1.633 -6.828 1.00 0.00 H new ATOM 383 N PRO A 28 3.729 0.855 -4.755 1.00 0.00 N ATOM 384 CA PRO A 28 3.886 0.622 -3.296 1.00 0.00 C ATOM 385 C PRO A 28 2.745 -0.193 -2.673 1.00 0.00 C ATOM 386 O PRO A 28 1.639 -0.246 -3.219 1.00 0.00 O ATOM 387 CB PRO A 28 3.914 2.038 -2.701 1.00 0.00 C ATOM 388 CG PRO A 28 3.277 2.914 -3.723 1.00 0.00 C ATOM 389 CD PRO A 28 3.606 2.304 -5.055 1.00 0.00 C ATOM 0 HA PRO A 28 4.780 0.033 -3.093 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.370 2.077 -1.757 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.936 2.356 -2.494 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.199 2.967 -3.574 1.00 0.00 H new ATOM 0 HG3 PRO A 28 3.658 3.933 -3.656 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.823 2.496 -5.788 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.532 2.709 -5.464 1.00 0.00 H new ATOM 397 N ILE A 29 3.040 -0.820 -1.528 1.00 0.00 N ATOM 398 CA ILE A 29 2.065 -1.642 -0.803 1.00 0.00 C ATOM 399 C ILE A 29 1.899 -1.114 0.627 1.00 0.00 C ATOM 400 O ILE A 29 2.812 -0.488 1.176 1.00 0.00 O ATOM 401 CB ILE A 29 2.489 -3.154 -0.767 1.00 0.00 C ATOM 402 CG1 ILE A 29 3.015 -3.653 -2.145 1.00 0.00 C ATOM 403 CG2 ILE A 29 1.349 -4.056 -0.274 1.00 0.00 C ATOM 404 CD1 ILE A 29 2.065 -3.474 -3.331 1.00 0.00 C ATOM 0 H ILE A 29 3.955 -0.772 -1.081 1.00 0.00 H new ATOM 0 HA ILE A 29 1.115 -1.575 -1.333 1.00 0.00 H new ATOM 0 HB ILE A 29 3.310 -3.220 -0.053 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.945 -3.130 -2.368 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.259 -4.712 -2.057 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.684 -5.093 -0.264 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.060 -3.759 0.734 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.493 -3.958 -0.941 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.537 -3.857 -4.236 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.142 -4.022 -3.144 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.839 -2.416 -3.459 1.00 0.00 H new ATOM 416 N CYS A 30 0.728 -1.379 1.217 1.00 0.00 N ATOM 417 CA CYS A 30 0.419 -0.948 2.577 1.00 0.00 C ATOM 418 C CYS A 30 0.831 -2.017 3.597 1.00 0.00 C ATOM 419 O CYS A 30 0.340 -3.152 3.550 1.00 0.00 O ATOM 420 CB CYS A 30 -1.081 -0.652 2.700 1.00 0.00 C ATOM 421 SG CYS A 30 -1.557 1.056 2.280 1.00 0.00 S ATOM 0 H CYS A 30 -0.026 -1.896 0.764 1.00 0.00 H new ATOM 0 HA CYS A 30 0.984 -0.040 2.789 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.627 -1.337 2.051 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.396 -0.862 3.722 1.00 0.00 H new ATOM 426 N GLY A 31 1.741 -1.646 4.503 1.00 0.00 N ATOM 427 CA GLY A 31 2.219 -2.571 5.525 1.00 0.00 C ATOM 428 C GLY A 31 2.751 -1.867 6.761 1.00 0.00 C ATOM 429 O GLY A 31 3.361 -0.800 6.657 1.00 0.00 O ATOM 0 H GLY A 31 2.157 -0.716 4.546 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.405 -3.236 5.814 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.006 -3.196 5.102 1.00 0.00 H new ATOM 433 N VAL A 32 2.519 -2.477 7.930 1.00 0.00 N ATOM 434 CA VAL A 32 2.980 -1.926 9.214 1.00 0.00 C ATOM 435 C VAL A 32 4.375 -2.450 9.575 1.00 0.00 C ATOM 436 O VAL A 32 5.326 -1.640 9.577 1.00 0.00 O ATOM 437 CB VAL A 32 1.996 -2.217 10.394 1.00 0.00 C ATOM 438 CG1 VAL A 32 0.863 -1.201 10.424 1.00 0.00 C ATOM 439 CG2 VAL A 32 1.418 -3.634 10.334 1.00 0.00 C ATOM 440 OXT VAL A 32 4.505 -3.665 9.840 1.00 0.00 O ATOM 0 H VAL A 32 2.012 -3.358 8.015 1.00 0.00 H new ATOM 0 HA VAL A 32 3.019 -0.846 9.074 1.00 0.00 H new ATOM 0 HB VAL A 32 2.579 -2.132 11.311 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.194 -1.427 11.254 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.275 -0.200 10.552 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.308 -1.247 9.487 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.741 -3.787 11.175 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.872 -3.765 9.400 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.229 -4.360 10.385 1.00 0.00 H new TER 450 VAL A 32