USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 226 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 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= -0.0179 X(o=-0.018,f=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0636 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 4.613 -13.672 5.767 1.00 0.00 N HETATM 2 CA PCA A 1 5.162 -12.633 4.897 1.00 0.00 C HETATM 3 CB PCA A 1 4.033 -12.478 3.862 1.00 0.00 C HETATM 4 CG PCA A 1 2.935 -13.372 4.165 1.00 0.00 C HETATM 5 CD PCA A 1 3.386 -14.125 5.418 1.00 0.00 C HETATM 6 OE PCA A 1 2.726 -14.990 5.993 1.00 0.00 O HETATM 7 C PCA A 1 5.421 -11.325 5.646 1.00 0.00 C HETATM 8 O PCA A 1 4.944 -11.137 6.770 1.00 0.00 O HETATM 0 H2 PCA A 1 4.454 -14.539 5.215 1.00 0.00 H new HETATM 0 HA PCA A 1 6.133 -12.886 4.471 1.00 0.00 H new HETATM 0 HB2 PCA A 1 3.678 -11.447 3.855 1.00 0.00 H new HETATM 0 HB3 PCA A 1 4.416 -12.690 2.864 1.00 0.00 H new HETATM 0 HG2 PCA A 1 2.012 -12.820 4.345 1.00 0.00 H new HETATM 0 HG3 PCA A 1 2.741 -14.057 3.339 1.00 0.00 H new ATOM 15 N ASP A 2 6.181 -10.429 5.007 1.00 0.00 N ATOM 16 CA ASP A 2 6.518 -9.133 5.588 1.00 0.00 C ATOM 17 C ASP A 2 5.785 -8.014 4.850 1.00 0.00 C ATOM 18 O ASP A 2 6.222 -7.548 3.790 1.00 0.00 O ATOM 19 CB ASP A 2 8.036 -8.903 5.559 1.00 0.00 C ATOM 20 CG ASP A 2 8.783 -9.804 6.525 1.00 0.00 C ATOM 21 OD1 ASP A 2 8.974 -9.396 7.690 1.00 0.00 O ATOM 22 OD2 ASP A 2 9.175 -10.917 6.117 1.00 0.00 O ATOM 0 H ASP A 2 6.575 -10.584 4.079 1.00 0.00 H new ATOM 0 HA ASP A 2 6.196 -9.126 6.629 1.00 0.00 H new ATOM 0 HB2 ASP A 2 8.406 -9.075 4.548 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.246 -7.862 5.803 1.00 0.00 H new ATOM 27 N CYS A 3 4.646 -7.612 5.419 1.00 0.00 N ATOM 28 CA CYS A 3 3.809 -6.552 4.853 1.00 0.00 C ATOM 29 C CYS A 3 4.328 -5.152 5.222 1.00 0.00 C ATOM 30 O CYS A 3 4.913 -4.971 6.293 1.00 0.00 O ATOM 31 CB CYS A 3 2.367 -6.697 5.338 1.00 0.00 C ATOM 32 SG CYS A 3 1.573 -8.272 4.883 1.00 0.00 S ATOM 0 H CYS A 3 4.279 -8.011 6.283 1.00 0.00 H new ATOM 0 HA CYS A 3 3.849 -6.657 3.769 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.350 -6.596 6.423 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.776 -5.876 4.932 1.00 0.00 H new ATOM 37 N PRO A 4 4.117 -4.141 4.327 1.00 0.00 N ATOM 38 CA PRO A 4 4.555 -2.746 4.558 1.00 0.00 C ATOM 39 C PRO A 4 3.761 -2.032 5.664 1.00 0.00 C ATOM 40 O PRO A 4 2.683 -2.491 6.056 1.00 0.00 O ATOM 41 CB PRO A 4 4.296 -2.070 3.204 1.00 0.00 C ATOM 42 CG PRO A 4 3.223 -2.878 2.560 1.00 0.00 C ATOM 43 CD PRO A 4 3.458 -4.292 3.007 1.00 0.00 C ATOM 0 HA PRO A 4 5.591 -2.706 4.894 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.983 -1.034 3.335 1.00 0.00 H new ATOM 0 HB3 PRO A 4 5.198 -2.056 2.593 1.00 0.00 H new ATOM 0 HG2 PRO A 4 2.235 -2.530 2.863 1.00 0.00 H new ATOM 0 HG3 PRO A 4 3.270 -2.797 1.474 1.00 0.00 H new ATOM 0 HD2 PRO A 4 2.523 -4.847 3.088 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.090 -4.834 2.304 1.00 0.00 H new ATOM 51 N GLY A 5 4.312 -0.914 6.150 1.00 0.00 N ATOM 52 CA GLY A 5 3.656 -0.130 7.188 1.00 0.00 C ATOM 53 C GLY A 5 3.022 1.132 6.629 1.00 0.00 C ATOM 54 O GLY A 5 2.779 1.221 5.423 1.00 0.00 O ATOM 0 H GLY A 5 5.207 -0.538 5.839 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.891 -0.737 7.672 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.383 0.138 7.955 1.00 0.00 H new ATOM 58 N GLU A 6 2.763 2.112 7.507 1.00 0.00 N ATOM 59 CA GLU A 6 2.156 3.388 7.104 1.00 0.00 C ATOM 60 C GLU A 6 3.208 4.331 6.502 1.00 0.00 C ATOM 61 O GLU A 6 4.215 4.643 7.144 1.00 0.00 O ATOM 62 CB GLU A 6 1.466 4.046 8.312 1.00 0.00 C ATOM 63 CG GLU A 6 0.487 5.161 7.953 1.00 0.00 C ATOM 64 CD GLU A 6 -0.139 5.803 9.175 1.00 0.00 C ATOM 65 OE1 GLU A 6 -1.179 5.295 9.647 1.00 0.00 O ATOM 66 OE2 GLU A 6 0.409 6.814 9.662 1.00 0.00 O ATOM 0 H GLU A 6 2.966 2.044 8.504 1.00 0.00 H new ATOM 0 HA GLU A 6 1.408 3.189 6.336 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.933 3.278 8.872 1.00 0.00 H new ATOM 0 HB3 GLU A 6 2.231 4.451 8.975 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.007 5.923 7.373 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.300 4.757 7.316 1.00 0.00 H new ATOM 73 N GLY A 7 2.951 4.767 5.263 1.00 0.00 N ATOM 74 CA GLY A 7 3.866 5.666 4.566 1.00 0.00 C ATOM 75 C GLY A 7 4.879 4.926 3.706 1.00 0.00 C ATOM 76 O GLY A 7 6.021 5.373 3.564 1.00 0.00 O ATOM 0 H GLY A 7 2.121 4.511 4.729 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.291 6.346 3.938 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.395 6.277 5.297 1.00 0.00 H new ATOM 80 N GLU A 8 4.450 3.796 3.134 1.00 0.00 N ATOM 81 CA GLU A 8 5.306 2.972 2.282 1.00 0.00 C ATOM 82 C GLU A 8 4.599 2.666 0.958 1.00 0.00 C ATOM 83 O GLU A 8 3.376 2.808 0.855 1.00 0.00 O ATOM 84 CB GLU A 8 5.671 1.669 3.014 1.00 0.00 C ATOM 85 CG GLU A 8 7.081 1.155 2.732 1.00 0.00 C ATOM 86 CD GLU A 8 7.155 0.273 1.500 1.00 0.00 C ATOM 87 OE1 GLU A 8 6.713 -0.893 1.576 1.00 0.00 O ATOM 88 OE2 GLU A 8 7.657 0.748 0.459 1.00 0.00 O ATOM 0 H GLU A 8 3.505 3.431 3.249 1.00 0.00 H new ATOM 0 HA GLU A 8 6.223 3.519 2.062 1.00 0.00 H new ATOM 0 HB2 GLU A 8 5.564 1.828 4.087 1.00 0.00 H new ATOM 0 HB3 GLU A 8 4.954 0.897 2.734 1.00 0.00 H new ATOM 0 HG2 GLU A 8 7.753 2.004 2.605 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.437 0.594 3.596 1.00 0.00 H new ATOM 95 N GLN A 9 5.377 2.243 -0.048 1.00 0.00 N ATOM 96 CA GLN A 9 4.842 1.919 -1.375 1.00 0.00 C ATOM 97 C GLN A 9 4.207 0.524 -1.398 1.00 0.00 C ATOM 98 O GLN A 9 4.815 -0.454 -0.951 1.00 0.00 O ATOM 99 CB GLN A 9 5.956 2.014 -2.428 1.00 0.00 C ATOM 100 CG GLN A 9 5.449 2.136 -3.862 1.00 0.00 C ATOM 101 CD GLN A 9 6.573 2.147 -4.879 1.00 0.00 C ATOM 102 OE1 GLN A 9 7.093 3.205 -5.235 1.00 0.00 O ATOM 103 NE2 GLN A 9 6.956 0.967 -5.352 1.00 0.00 N ATOM 0 H GLN A 9 6.386 2.117 0.035 1.00 0.00 H new ATOM 0 HA GLN A 9 4.062 2.643 -1.610 1.00 0.00 H new ATOM 0 HB2 GLN A 9 6.583 2.876 -2.201 1.00 0.00 H new ATOM 0 HB3 GLN A 9 6.589 1.130 -2.352 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.777 1.305 -4.078 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.866 3.052 -3.961 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.497 0.115 -5.029 1.00 0.00 H new ATOM 0 HE22 GLN A 9 7.709 0.913 -6.038 1.00 0.00 H new ATOM 112 N CYS A 10 2.982 0.460 -1.925 1.00 0.00 N ATOM 113 CA CYS A 10 2.239 -0.792 -2.037 1.00 0.00 C ATOM 114 C CYS A 10 1.848 -1.052 -3.488 1.00 0.00 C ATOM 115 O CYS A 10 1.203 -0.213 -4.123 1.00 0.00 O ATOM 116 CB CYS A 10 0.989 -0.752 -1.151 1.00 0.00 C ATOM 117 SG CYS A 10 0.029 0.794 -1.284 1.00 0.00 S ATOM 0 H CYS A 10 2.481 1.273 -2.284 1.00 0.00 H new ATOM 0 HA CYS A 10 2.881 -1.605 -1.699 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.344 -1.591 -1.413 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.289 -0.893 -0.112 1.00 0.00 H new ATOM 122 N ASP A 11 2.243 -2.220 -4.005 1.00 0.00 N ATOM 123 CA ASP A 11 1.942 -2.591 -5.391 1.00 0.00 C ATOM 124 C ASP A 11 0.775 -3.577 -5.465 1.00 0.00 C ATOM 125 O ASP A 11 0.481 -4.282 -4.495 1.00 0.00 O ATOM 126 CB ASP A 11 3.191 -3.157 -6.103 1.00 0.00 C ATOM 127 CG ASP A 11 3.874 -4.295 -5.357 1.00 0.00 C ATOM 128 OD1 ASP A 11 3.271 -5.383 -5.256 1.00 0.00 O ATOM 129 OD2 ASP A 11 5.012 -4.094 -4.883 1.00 0.00 O ATOM 0 H ASP A 11 2.770 -2.923 -3.486 1.00 0.00 H new ATOM 0 HA ASP A 11 1.642 -1.683 -5.914 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.902 -3.509 -7.093 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.909 -2.350 -6.248 1.00 0.00 H new ATOM 134 N VAL A 12 0.120 -3.612 -6.633 1.00 0.00 N ATOM 135 CA VAL A 12 -1.031 -4.497 -6.875 1.00 0.00 C ATOM 136 C VAL A 12 -0.598 -5.905 -7.335 1.00 0.00 C ATOM 137 O VAL A 12 -1.407 -6.667 -7.878 1.00 0.00 O ATOM 138 CB VAL A 12 -2.026 -3.878 -7.911 1.00 0.00 C ATOM 139 CG1 VAL A 12 -2.825 -2.749 -7.277 1.00 0.00 C ATOM 140 CG2 VAL A 12 -1.317 -3.377 -9.175 1.00 0.00 C ATOM 0 H VAL A 12 0.370 -3.032 -7.434 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.543 -4.599 -5.918 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.705 -4.675 -8.213 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.512 -2.331 -8.013 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.392 -3.136 -6.430 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.144 -1.970 -6.933 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.052 -2.957 -9.862 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.592 -2.609 -8.905 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.803 -4.208 -9.658 1.00 0.00 H new ATOM 150 N GLU A 13 0.675 -6.247 -7.090 1.00 0.00 N ATOM 151 CA GLU A 13 1.218 -7.549 -7.481 1.00 0.00 C ATOM 152 C GLU A 13 1.325 -8.501 -6.288 1.00 0.00 C ATOM 153 O GLU A 13 0.643 -9.530 -6.259 1.00 0.00 O ATOM 154 CB GLU A 13 2.587 -7.385 -8.162 1.00 0.00 C ATOM 155 CG GLU A 13 2.511 -6.812 -9.569 1.00 0.00 C ATOM 156 CD GLU A 13 3.877 -6.664 -10.211 1.00 0.00 C ATOM 157 OE1 GLU A 13 4.329 -7.622 -10.872 1.00 0.00 O ATOM 158 OE2 GLU A 13 4.493 -5.589 -10.054 1.00 0.00 O ATOM 0 H GLU A 13 1.346 -5.637 -6.622 1.00 0.00 H new ATOM 0 HA GLU A 13 0.522 -7.991 -8.194 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.211 -6.735 -7.549 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.081 -8.356 -8.202 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.890 -7.460 -10.188 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.022 -5.839 -9.535 1.00 0.00 H new ATOM 165 N PHE A 14 2.178 -8.160 -5.302 1.00 0.00 N ATOM 166 CA PHE A 14 2.376 -9.011 -4.119 1.00 0.00 C ATOM 167 C PHE A 14 2.765 -8.204 -2.866 1.00 0.00 C ATOM 168 O PHE A 14 3.007 -8.791 -1.803 1.00 0.00 O ATOM 169 CB PHE A 14 3.457 -10.069 -4.409 1.00 0.00 C ATOM 170 CG PHE A 14 3.240 -11.365 -3.682 1.00 0.00 C ATOM 171 CD1 PHE A 14 2.447 -12.358 -4.234 1.00 0.00 C ATOM 172 CD2 PHE A 14 3.828 -11.588 -2.449 1.00 0.00 C ATOM 173 CE1 PHE A 14 2.244 -13.552 -3.565 1.00 0.00 C ATOM 174 CE2 PHE A 14 3.630 -12.777 -1.775 1.00 0.00 C ATOM 175 CZ PHE A 14 2.837 -13.761 -2.334 1.00 0.00 C ATOM 0 H PHE A 14 2.736 -7.306 -5.304 1.00 0.00 H new ATOM 0 HA PHE A 14 1.422 -9.495 -3.910 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.485 -10.264 -5.481 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.431 -9.666 -4.133 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.983 -12.198 -5.196 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.450 -10.822 -2.008 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.623 -14.319 -4.004 1.00 0.00 H new ATOM 0 HE2 PHE A 14 4.094 -12.937 -0.813 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.681 -14.692 -1.810 1.00 0.00 H new ATOM 185 N ASN A 15 2.805 -6.871 -2.978 1.00 0.00 N ATOM 186 CA ASN A 15 3.176 -6.021 -1.843 1.00 0.00 C ATOM 187 C ASN A 15 2.051 -5.017 -1.481 1.00 0.00 C ATOM 188 O ASN A 15 2.186 -3.810 -1.727 1.00 0.00 O ATOM 189 CB ASN A 15 4.498 -5.296 -2.140 1.00 0.00 C ATOM 190 CG ASN A 15 5.251 -4.902 -0.881 1.00 0.00 C ATOM 191 OD1 ASN A 15 6.069 -5.665 -0.368 1.00 0.00 O ATOM 192 ND2 ASN A 15 4.974 -3.705 -0.377 1.00 0.00 N ATOM 0 H ASN A 15 2.587 -6.362 -3.835 1.00 0.00 H new ATOM 0 HA ASN A 15 3.316 -6.661 -0.972 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.131 -5.941 -2.749 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.292 -4.402 -2.729 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.447 -3.386 0.469 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.288 -3.105 -0.835 1.00 0.00 H new ATOM 199 N PRO A 16 0.905 -5.507 -0.915 1.00 0.00 N ATOM 200 CA PRO A 16 -0.211 -4.653 -0.491 1.00 0.00 C ATOM 201 C PRO A 16 -0.108 -4.266 0.992 1.00 0.00 C ATOM 202 O PRO A 16 0.740 -4.803 1.711 1.00 0.00 O ATOM 203 CB PRO A 16 -1.440 -5.552 -0.731 1.00 0.00 C ATOM 204 CG PRO A 16 -0.920 -6.951 -0.948 1.00 0.00 C ATOM 205 CD PRO A 16 0.564 -6.924 -0.685 1.00 0.00 C ATOM 0 HA PRO A 16 -0.242 -3.707 -1.031 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.116 -5.519 0.123 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.005 -5.211 -1.598 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.416 -7.653 -0.278 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.124 -7.283 -1.966 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.802 -7.238 0.331 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.107 -7.586 -1.359 1.00 0.00 H new ATOM 213 N CYS A 17 -0.970 -3.344 1.447 1.00 0.00 N ATOM 214 CA CYS A 17 -0.971 -2.917 2.852 1.00 0.00 C ATOM 215 C CYS A 17 -1.847 -3.856 3.694 1.00 0.00 C ATOM 216 O CYS A 17 -3.080 -3.821 3.604 1.00 0.00 O ATOM 217 CB CYS A 17 -1.462 -1.465 2.993 1.00 0.00 C ATOM 218 SG CYS A 17 -0.753 -0.298 1.782 1.00 0.00 S ATOM 0 H CYS A 17 -1.670 -2.883 0.866 1.00 0.00 H new ATOM 0 HA CYS A 17 0.055 -2.964 3.218 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.548 -1.452 2.897 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.227 -1.112 3.997 1.00 0.00 H new ATOM 223 N CYS A 18 -1.193 -4.711 4.498 1.00 0.00 N ATOM 224 CA CYS A 18 -1.896 -5.674 5.361 1.00 0.00 C ATOM 225 C CYS A 18 -2.441 -5.020 6.651 1.00 0.00 C ATOM 226 O CYS A 18 -3.559 -5.349 7.056 1.00 0.00 O ATOM 227 CB CYS A 18 -0.988 -6.856 5.718 1.00 0.00 C ATOM 228 SG CYS A 18 -0.284 -7.718 4.273 1.00 0.00 S ATOM 0 H CYS A 18 -0.176 -4.754 4.568 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.749 -6.038 4.789 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.173 -6.497 6.346 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.557 -7.571 6.312 1.00 0.00 H new ATOM 233 N PRO A 19 -1.685 -4.085 7.329 1.00 0.00 N ATOM 234 CA PRO A 19 -2.172 -3.415 8.559 1.00 0.00 C ATOM 235 C PRO A 19 -3.344 -2.445 8.252 1.00 0.00 C ATOM 236 O PRO A 19 -3.762 -2.374 7.093 1.00 0.00 O ATOM 237 CB PRO A 19 -0.927 -2.657 9.075 1.00 0.00 C ATOM 238 CG PRO A 19 0.229 -3.202 8.311 1.00 0.00 C ATOM 239 CD PRO A 19 -0.325 -3.605 6.983 1.00 0.00 C ATOM 0 HA PRO A 19 -2.572 -4.116 9.292 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.029 -1.584 8.915 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.794 -2.809 10.146 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.013 -2.453 8.198 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.673 -4.054 8.826 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.356 -2.767 6.286 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.273 -4.387 6.515 1.00 0.00 H new ATOM 247 N PRO A 20 -3.919 -1.701 9.263 1.00 0.00 N ATOM 248 CA PRO A 20 -5.050 -0.763 9.026 1.00 0.00 C ATOM 249 C PRO A 20 -4.701 0.454 8.135 1.00 0.00 C ATOM 250 O PRO A 20 -4.912 1.611 8.522 1.00 0.00 O ATOM 251 CB PRO A 20 -5.444 -0.308 10.446 1.00 0.00 C ATOM 252 CG PRO A 20 -4.834 -1.303 11.368 1.00 0.00 C ATOM 253 CD PRO A 20 -3.566 -1.737 10.703 1.00 0.00 C ATOM 0 HA PRO A 20 -5.849 -1.257 8.474 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.074 0.696 10.653 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.527 -0.279 10.562 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.634 -0.862 12.345 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.502 -2.149 11.530 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.739 -1.066 10.933 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.264 -2.735 11.020 1.00 0.00 H new ATOM 261 N LEU A 21 -4.183 0.173 6.932 1.00 0.00 N ATOM 262 CA LEU A 21 -3.827 1.210 5.959 1.00 0.00 C ATOM 263 C LEU A 21 -4.350 0.836 4.574 1.00 0.00 C ATOM 264 O LEU A 21 -4.571 -0.343 4.281 1.00 0.00 O ATOM 265 CB LEU A 21 -2.298 1.431 5.893 1.00 0.00 C ATOM 266 CG LEU A 21 -1.584 1.979 7.156 1.00 0.00 C ATOM 267 CD1 LEU A 21 -2.349 3.121 7.823 1.00 0.00 C ATOM 268 CD2 LEU A 21 -1.307 0.862 8.149 1.00 0.00 C ATOM 0 H LEU A 21 -4.000 -0.777 6.608 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.291 2.140 6.288 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.834 0.479 5.635 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.096 2.118 5.071 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.634 2.395 6.820 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.800 3.463 8.701 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.458 3.946 7.119 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.336 2.770 8.126 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.806 1.271 9.026 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.248 0.401 8.450 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.668 0.111 7.683 1.00 0.00 H new ATOM 280 N THR A 22 -4.538 1.852 3.732 1.00 0.00 N ATOM 281 CA THR A 22 -5.039 1.663 2.371 1.00 0.00 C ATOM 282 C THR A 22 -3.955 1.997 1.339 1.00 0.00 C ATOM 283 O THR A 22 -2.995 2.705 1.650 1.00 0.00 O ATOM 284 CB THR A 22 -6.326 2.503 2.115 1.00 0.00 C ATOM 285 OG1 THR A 22 -6.767 2.349 0.758 1.00 0.00 O ATOM 286 CG2 THR A 22 -6.124 3.986 2.419 1.00 0.00 C ATOM 0 H THR A 22 -4.348 2.825 3.973 1.00 0.00 H new ATOM 0 HA THR A 22 -5.304 0.612 2.260 1.00 0.00 H new ATOM 0 HB THR A 22 -7.088 2.123 2.796 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.577 2.882 0.615 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.050 4.527 2.224 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.846 4.108 3.466 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.332 4.383 1.784 1.00 0.00 H new ATOM 294 N CYS A 23 -4.126 1.489 0.119 1.00 0.00 N ATOM 295 CA CYS A 23 -3.167 1.725 -0.958 1.00 0.00 C ATOM 296 C CYS A 23 -3.645 2.853 -1.878 1.00 0.00 C ATOM 297 O CYS A 23 -4.572 2.672 -2.678 1.00 0.00 O ATOM 298 CB CYS A 23 -2.947 0.434 -1.750 1.00 0.00 C ATOM 299 SG CYS A 23 -1.383 0.387 -2.686 1.00 0.00 S ATOM 0 H CYS A 23 -4.922 0.910 -0.148 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.218 2.034 -0.520 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.970 -0.410 -1.061 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.777 0.301 -2.444 1.00 0.00 H new ATOM 304 N ILE A 24 -3.012 4.023 -1.736 1.00 0.00 N ATOM 305 CA ILE A 24 -3.346 5.198 -2.541 1.00 0.00 C ATOM 306 C ILE A 24 -2.068 5.794 -3.159 1.00 0.00 C ATOM 307 O ILE A 24 -1.105 6.056 -2.433 1.00 0.00 O ATOM 308 CB ILE A 24 -4.086 6.305 -1.725 1.00 0.00 C ATOM 309 CG1 ILE A 24 -5.223 5.694 -0.883 1.00 0.00 C ATOM 310 CG2 ILE A 24 -4.633 7.392 -2.662 1.00 0.00 C ATOM 311 CD1 ILE A 24 -5.796 6.621 0.177 1.00 0.00 C ATOM 0 H ILE A 24 -2.260 4.179 -1.065 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.026 4.857 -3.322 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.368 6.765 -1.046 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.027 5.387 -1.551 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.852 4.792 -0.396 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -5.145 8.154 -2.075 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.809 7.849 -3.210 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.334 6.945 -3.367 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -6.589 6.107 0.719 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.008 6.909 0.873 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -6.202 7.513 -0.300 1.00 0.00 H new ATOM 323 N PRO A 25 -2.043 6.026 -4.506 1.00 0.00 N ATOM 324 CA PRO A 25 -3.172 5.734 -5.427 1.00 0.00 C ATOM 325 C PRO A 25 -3.435 4.228 -5.628 1.00 0.00 C ATOM 326 O PRO A 25 -4.573 3.774 -5.480 1.00 0.00 O ATOM 327 CB PRO A 25 -2.738 6.401 -6.742 1.00 0.00 C ATOM 328 CG PRO A 25 -1.250 6.465 -6.672 1.00 0.00 C ATOM 329 CD PRO A 25 -0.914 6.665 -5.220 1.00 0.00 C ATOM 0 HA PRO A 25 -4.116 6.109 -5.031 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -3.068 5.823 -7.605 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -3.171 7.396 -6.841 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -0.801 5.548 -7.054 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -0.865 7.285 -7.278 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.037 6.200 -4.962 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -0.830 7.723 -4.971 1.00 0.00 H new ATOM 337 N GLY A 26 -2.377 3.468 -5.964 1.00 0.00 N ATOM 338 CA GLY A 26 -2.508 2.027 -6.169 1.00 0.00 C ATOM 339 C GLY A 26 -2.975 1.659 -7.568 1.00 0.00 C ATOM 340 O GLY A 26 -3.701 0.676 -7.739 1.00 0.00 O ATOM 0 H GLY A 26 -1.433 3.830 -6.097 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.546 1.551 -5.977 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.213 1.626 -5.441 1.00 0.00 H new ATOM 344 N ASP A 27 -2.557 2.452 -8.565 1.00 0.00 N ATOM 345 CA ASP A 27 -2.941 2.212 -9.961 1.00 0.00 C ATOM 346 C ASP A 27 -1.765 2.483 -10.927 1.00 0.00 C ATOM 347 O ASP A 27 -1.677 3.576 -11.503 1.00 0.00 O ATOM 348 CB ASP A 27 -4.158 3.077 -10.343 1.00 0.00 C ATOM 349 CG ASP A 27 -5.431 2.633 -9.648 1.00 0.00 C ATOM 350 OD1 ASP A 27 -6.151 1.781 -10.212 1.00 0.00 O ATOM 351 OD2 ASP A 27 -5.710 3.139 -8.540 1.00 0.00 O ATOM 0 H ASP A 27 -1.954 3.263 -8.430 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.213 1.160 -10.053 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.954 4.117 -10.089 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.304 3.035 -11.422 1.00 0.00 H new ATOM 356 N PRO A 28 -0.815 1.509 -11.109 1.00 0.00 N ATOM 357 CA PRO A 28 -0.806 0.187 -10.443 1.00 0.00 C ATOM 358 C PRO A 28 -0.209 0.235 -9.032 1.00 0.00 C ATOM 359 O PRO A 28 -0.639 -0.505 -8.143 1.00 0.00 O ATOM 360 CB PRO A 28 0.084 -0.677 -11.357 1.00 0.00 C ATOM 361 CG PRO A 28 0.539 0.210 -12.477 1.00 0.00 C ATOM 362 CD PRO A 28 0.335 1.627 -12.021 1.00 0.00 C ATOM 0 HA PRO A 28 -1.818 -0.196 -10.314 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.937 -1.072 -10.805 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.471 -1.532 -11.742 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.587 0.027 -12.713 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -0.031 0.010 -13.384 1.00 0.00 H new ATOM 0 HD2 PRO A 28 1.216 2.020 -11.514 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.123 2.295 -12.856 1.00 0.00 H new ATOM 370 N TYR A 29 0.785 1.118 -8.845 1.00 0.00 N ATOM 371 CA TYR A 29 1.467 1.281 -7.557 1.00 0.00 C ATOM 372 C TYR A 29 0.763 2.317 -6.686 1.00 0.00 C ATOM 373 O TYR A 29 0.081 3.214 -7.197 1.00 0.00 O ATOM 374 CB TYR A 29 2.928 1.698 -7.773 1.00 0.00 C ATOM 375 CG TYR A 29 3.762 0.677 -8.521 1.00 0.00 C ATOM 376 CD1 TYR A 29 3.752 0.623 -9.911 1.00 0.00 C ATOM 377 CD2 TYR A 29 4.558 -0.233 -7.837 1.00 0.00 C ATOM 378 CE1 TYR A 29 4.509 -0.308 -10.595 1.00 0.00 C ATOM 379 CE2 TYR A 29 5.318 -1.167 -8.514 1.00 0.00 C ATOM 380 CZ TYR A 29 5.290 -1.200 -9.892 1.00 0.00 C ATOM 381 OH TYR A 29 6.046 -2.129 -10.571 1.00 0.00 O ATOM 0 H TYR A 29 1.135 1.734 -9.579 1.00 0.00 H new ATOM 0 HA TYR A 29 1.438 0.320 -7.044 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.948 2.639 -8.322 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.388 1.885 -6.803 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.142 1.321 -10.465 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.583 -0.210 -6.758 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.489 -0.337 -11.674 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.931 -1.868 -7.967 1.00 0.00 H new ATOM 0 HH TYR A 29 6.539 -2.681 -9.929 1.00 0.00 H new ATOM 391 N GLY A 30 0.931 2.180 -5.370 1.00 0.00 N ATOM 392 CA GLY A 30 0.314 3.099 -4.434 1.00 0.00 C ATOM 393 C GLY A 30 1.104 3.248 -3.147 1.00 0.00 C ATOM 394 O GLY A 30 2.263 2.831 -3.073 1.00 0.00 O ATOM 0 H GLY A 30 1.488 1.443 -4.937 1.00 0.00 H new ATOM 0 HA2 GLY A 30 0.210 4.076 -4.906 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.692 2.750 -4.199 1.00 0.00 H new ATOM 398 N ILE A 31 0.469 3.852 -2.137 1.00 0.00 N ATOM 399 CA ILE A 31 1.094 4.069 -0.826 1.00 0.00 C ATOM 400 C ILE A 31 0.112 3.660 0.283 1.00 0.00 C ATOM 401 O ILE A 31 -1.103 3.679 0.079 1.00 0.00 O ATOM 402 CB ILE A 31 1.517 5.568 -0.615 1.00 0.00 C ATOM 403 CG1 ILE A 31 2.176 6.197 -1.882 1.00 0.00 C ATOM 404 CG2 ILE A 31 2.436 5.731 0.606 1.00 0.00 C ATOM 405 CD1 ILE A 31 3.479 5.551 -2.358 1.00 0.00 C ATOM 0 H ILE A 31 -0.487 4.203 -2.203 1.00 0.00 H new ATOM 0 HA ILE A 31 1.995 3.457 -0.784 1.00 0.00 H new ATOM 0 HB ILE A 31 0.593 6.115 -0.428 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.455 6.156 -2.699 1.00 0.00 H new ATOM 0 HG13 ILE A 31 2.370 7.250 -1.680 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.707 6.781 0.720 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.915 5.392 1.501 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.338 5.136 0.464 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.841 6.073 -3.244 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.227 5.615 -1.568 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.298 4.504 -2.602 1.00 0.00 H new ATOM 417 N CYS A 32 0.650 3.297 1.453 1.00 0.00 N ATOM 418 CA CYS A 32 -0.172 2.893 2.599 1.00 0.00 C ATOM 419 C CYS A 32 -0.583 4.119 3.427 1.00 0.00 C ATOM 420 O CYS A 32 0.203 4.630 4.238 1.00 0.00 O ATOM 421 CB CYS A 32 0.585 1.878 3.469 1.00 0.00 C ATOM 422 SG CYS A 32 0.993 0.307 2.630 1.00 0.00 S ATOM 0 H CYS A 32 1.654 3.275 1.631 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.078 2.416 2.225 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.509 2.338 3.819 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.015 1.657 4.352 1.00 0.00 H new ATOM 427 N TYR A 33 -1.813 4.600 3.193 1.00 0.00 N ATOM 428 CA TYR A 33 -2.339 5.767 3.899 1.00 0.00 C ATOM 429 C TYR A 33 -3.373 5.361 4.947 1.00 0.00 C ATOM 430 O TYR A 33 -3.990 4.298 4.841 1.00 0.00 O ATOM 431 CB TYR A 33 -2.963 6.745 2.899 1.00 0.00 C ATOM 432 CG TYR A 33 -1.978 7.719 2.279 1.00 0.00 C ATOM 433 CD1 TYR A 33 -1.565 8.853 2.970 1.00 0.00 C ATOM 434 CD2 TYR A 33 -1.469 7.511 0.999 1.00 0.00 C ATOM 435 CE1 TYR A 33 -0.674 9.748 2.409 1.00 0.00 C ATOM 436 CE2 TYR A 33 -0.579 8.404 0.433 1.00 0.00 C ATOM 437 CZ TYR A 33 -0.184 9.519 1.141 1.00 0.00 C ATOM 438 OH TYR A 33 0.702 10.410 0.579 1.00 0.00 O ATOM 0 H TYR A 33 -2.460 4.194 2.517 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.510 6.254 4.413 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.443 6.175 2.103 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -3.747 7.311 3.403 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.948 9.038 3.963 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.775 6.639 0.440 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.363 10.623 2.961 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.194 8.229 -0.561 1.00 0.00 H new ATOM 0 HH TYR A 33 0.951 10.102 -0.317 1.00 0.00 H new ATOM 448 N ILE A 34 -3.553 6.219 5.959 1.00 0.00 N ATOM 449 CA ILE A 34 -4.511 5.968 7.039 1.00 0.00 C ATOM 450 C ILE A 34 -5.877 6.604 6.715 1.00 0.00 C ATOM 451 O ILE A 34 -5.948 7.762 6.294 1.00 0.00 O ATOM 452 CB ILE A 34 -3.949 6.458 8.420 1.00 0.00 C ATOM 453 CG1 ILE A 34 -4.809 5.924 9.585 1.00 0.00 C ATOM 454 CG2 ILE A 34 -3.828 7.990 8.483 1.00 0.00 C ATOM 455 CD1 ILE A 34 -4.038 5.687 10.872 1.00 0.00 C ATOM 0 H ILE A 34 -3.043 7.098 6.051 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.662 4.892 7.120 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.943 6.052 8.521 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.613 6.633 9.782 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.276 4.989 9.277 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.435 8.284 9.456 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.152 8.334 7.700 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.811 8.439 8.338 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.716 5.313 11.639 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.251 4.954 10.695 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.593 6.624 11.207 1.00 0.00 H new ATOM 467 N ILE A 35 -6.943 5.823 6.914 1.00 0.00 N ATOM 468 CA ILE A 35 -8.311 6.283 6.650 1.00 0.00 C ATOM 469 C ILE A 35 -9.228 6.020 7.846 1.00 0.00 C ATOM 470 O ILE A 35 -9.362 4.844 8.244 1.00 0.00 O ATOM 471 CB ILE A 35 -8.918 5.648 5.360 1.00 0.00 C ATOM 472 CG1 ILE A 35 -8.657 4.130 5.269 1.00 0.00 C ATOM 473 CG2 ILE A 35 -8.370 6.345 4.124 1.00 0.00 C ATOM 474 CD1 ILE A 35 -9.837 3.284 5.693 1.00 0.00 C ATOM 475 OXT ILE A 35 -9.802 6.995 8.375 1.00 0.00 O ATOM 0 H ILE A 35 -6.885 4.865 7.259 1.00 0.00 H new ATOM 0 HA ILE A 35 -8.244 7.359 6.487 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.998 5.788 5.413 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.390 3.877 4.243 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.799 3.880 5.893 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.801 5.893 3.230 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.630 7.403 4.157 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.285 6.239 4.097 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -9.579 2.229 5.602 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -10.092 3.508 6.729 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -10.692 3.505 5.054 1.00 0.00 H new TER 487 ILE A 35