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= -0.169 X(o=-0.17,f=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0601 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 4.637 -13.636 5.656 1.00 0.00 N HETATM 2 CA PCA A 1 5.169 -12.605 4.767 1.00 0.00 C HETATM 3 CB PCA A 1 4.019 -12.457 3.753 1.00 0.00 C HETATM 4 CG PCA A 1 2.927 -13.348 4.085 1.00 0.00 C HETATM 5 CD PCA A 1 3.403 -14.091 5.335 1.00 0.00 C HETATM 6 OE PCA A 1 2.754 -14.951 5.930 1.00 0.00 O HETATM 7 C PCA A 1 5.445 -11.290 5.499 1.00 0.00 C HETATM 8 O PCA A 1 4.994 -11.095 6.632 1.00 0.00 O HETATM 0 H2 PCA A 1 4.466 -14.507 5.114 1.00 0.00 H new HETATM 0 HA PCA A 1 6.131 -12.864 4.324 1.00 0.00 H new HETATM 0 HB2 PCA A 1 3.665 -11.426 3.745 1.00 0.00 H new HETATM 0 HB3 PCA A 1 4.382 -12.677 2.749 1.00 0.00 H new HETATM 0 HG2 PCA A 1 2.008 -12.794 4.278 1.00 0.00 H new HETATM 0 HG3 PCA A 1 2.717 -14.039 3.269 1.00 0.00 H new ATOM 15 N ASP A 2 6.188 -10.399 4.836 1.00 0.00 N ATOM 16 CA ASP A 2 6.537 -9.098 5.398 1.00 0.00 C ATOM 17 C ASP A 2 5.782 -7.986 4.672 1.00 0.00 C ATOM 18 O ASP A 2 6.191 -7.526 3.598 1.00 0.00 O ATOM 19 CB ASP A 2 8.054 -8.865 5.327 1.00 0.00 C ATOM 20 CG ASP A 2 8.827 -9.758 6.280 1.00 0.00 C ATOM 21 OD1 ASP A 2 9.049 -9.342 7.437 1.00 0.00 O ATOM 22 OD2 ASP A 2 9.211 -10.873 5.869 1.00 0.00 O ATOM 0 H ASP A 2 6.561 -10.561 3.900 1.00 0.00 H new ATOM 0 HA ASP A 2 6.243 -9.084 6.447 1.00 0.00 H new ATOM 0 HB2 ASP A 2 8.398 -9.043 4.308 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.269 -7.822 5.558 1.00 0.00 H new ATOM 27 N CYS A 3 4.658 -7.582 5.266 1.00 0.00 N ATOM 28 CA CYS A 3 3.803 -6.527 4.716 1.00 0.00 C ATOM 29 C CYS A 3 4.333 -5.124 5.055 1.00 0.00 C ATOM 30 O CYS A 3 4.948 -4.934 6.108 1.00 0.00 O ATOM 31 CB CYS A 3 2.377 -6.669 5.244 1.00 0.00 C ATOM 32 SG CYS A 3 1.575 -8.254 4.838 1.00 0.00 S ATOM 0 H CYS A 3 4.314 -7.976 6.142 1.00 0.00 H new ATOM 0 HA CYS A 3 3.809 -6.641 3.632 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.391 -6.550 6.327 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.772 -5.857 4.842 1.00 0.00 H new ATOM 37 N PRO A 4 4.098 -4.120 4.158 1.00 0.00 N ATOM 38 CA PRO A 4 4.544 -2.723 4.365 1.00 0.00 C ATOM 39 C PRO A 4 3.798 -2.006 5.501 1.00 0.00 C ATOM 40 O PRO A 4 2.742 -2.467 5.946 1.00 0.00 O ATOM 41 CB PRO A 4 4.227 -2.053 3.020 1.00 0.00 C ATOM 42 CG PRO A 4 3.136 -2.870 2.420 1.00 0.00 C ATOM 43 CD PRO A 4 3.400 -4.280 2.859 1.00 0.00 C ATOM 0 HA PRO A 4 5.593 -2.680 4.657 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.912 -1.019 3.160 1.00 0.00 H new ATOM 0 HB3 PRO A 4 5.105 -2.034 2.374 1.00 0.00 H new ATOM 0 HG2 PRO A 4 2.158 -2.530 2.761 1.00 0.00 H new ATOM 0 HG3 PRO A 4 3.139 -2.791 1.333 1.00 0.00 H new ATOM 0 HD2 PRO A 4 2.474 -4.845 2.969 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.016 -4.815 2.137 1.00 0.00 H new ATOM 51 N GLY A 5 4.365 -0.882 5.955 1.00 0.00 N ATOM 52 CA GLY A 5 3.754 -0.094 7.017 1.00 0.00 C ATOM 53 C GLY A 5 3.114 1.177 6.491 1.00 0.00 C ATOM 54 O GLY A 5 2.903 1.311 5.282 1.00 0.00 O ATOM 0 H GLY A 5 5.243 -0.503 5.601 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.000 -0.695 7.525 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.511 0.162 7.759 1.00 0.00 H new ATOM 58 N GLU A 6 2.814 2.117 7.400 1.00 0.00 N ATOM 59 CA GLU A 6 2.192 3.399 7.034 1.00 0.00 C ATOM 60 C GLU A 6 3.221 4.359 6.420 1.00 0.00 C ATOM 61 O GLU A 6 4.242 4.673 7.042 1.00 0.00 O ATOM 62 CB GLU A 6 1.535 4.035 8.273 1.00 0.00 C ATOM 63 CG GLU A 6 0.532 5.143 7.957 1.00 0.00 C ATOM 64 CD GLU A 6 -0.081 5.747 9.206 1.00 0.00 C ATOM 65 OE1 GLU A 6 -1.082 5.192 9.705 1.00 0.00 O ATOM 66 OE2 GLU A 6 0.441 6.776 9.684 1.00 0.00 O ATOM 0 H GLU A 6 2.993 2.013 8.399 1.00 0.00 H new ATOM 0 HA GLU A 6 1.426 3.207 6.283 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.029 3.255 8.841 1.00 0.00 H new ATOM 0 HB3 GLU A 6 2.316 4.441 8.915 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.030 5.926 7.385 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.260 4.742 7.325 1.00 0.00 H new ATOM 73 N GLY A 7 2.933 4.808 5.192 1.00 0.00 N ATOM 74 CA GLY A 7 3.821 5.731 4.494 1.00 0.00 C ATOM 75 C GLY A 7 4.741 5.043 3.495 1.00 0.00 C ATOM 76 O GLY A 7 5.556 5.708 2.847 1.00 0.00 O ATOM 0 H GLY A 7 2.097 4.547 4.669 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.221 6.476 3.971 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.426 6.266 5.226 1.00 0.00 H new ATOM 80 N GLU A 8 4.611 3.716 3.375 1.00 0.00 N ATOM 81 CA GLU A 8 5.431 2.930 2.452 1.00 0.00 C ATOM 82 C GLU A 8 4.670 2.667 1.144 1.00 0.00 C ATOM 83 O GLU A 8 3.456 2.883 1.071 1.00 0.00 O ATOM 84 CB GLU A 8 5.841 1.607 3.116 1.00 0.00 C ATOM 85 CG GLU A 8 7.185 1.069 2.643 1.00 0.00 C ATOM 86 CD GLU A 8 7.560 -0.236 3.320 1.00 0.00 C ATOM 87 OE1 GLU A 8 8.207 -0.185 4.388 1.00 0.00 O ATOM 88 OE2 GLU A 8 7.208 -1.306 2.782 1.00 0.00 O ATOM 0 H GLU A 8 3.941 3.164 3.910 1.00 0.00 H new ATOM 0 HA GLU A 8 6.331 3.495 2.211 1.00 0.00 H new ATOM 0 HB2 GLU A 8 5.878 1.750 4.196 1.00 0.00 H new ATOM 0 HB3 GLU A 8 5.072 0.860 2.919 1.00 0.00 H new ATOM 0 HG2 GLU A 8 7.153 0.918 1.564 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.959 1.811 2.838 1.00 0.00 H new ATOM 95 N GLN A 9 5.396 2.196 0.118 1.00 0.00 N ATOM 96 CA GLN A 9 4.812 1.906 -1.195 1.00 0.00 C ATOM 97 C GLN A 9 4.154 0.521 -1.221 1.00 0.00 C ATOM 98 O GLN A 9 4.710 -0.452 -0.703 1.00 0.00 O ATOM 99 CB GLN A 9 5.894 2.000 -2.281 1.00 0.00 C ATOM 100 CG GLN A 9 5.349 2.199 -3.692 1.00 0.00 C ATOM 101 CD GLN A 9 6.442 2.221 -4.741 1.00 0.00 C ATOM 102 OE1 GLN A 9 6.979 3.277 -5.074 1.00 0.00 O ATOM 103 NE2 GLN A 9 6.779 1.050 -5.267 1.00 0.00 N ATOM 0 H GLN A 9 6.397 2.008 0.177 1.00 0.00 H new ATOM 0 HA GLN A 9 4.037 2.647 -1.392 1.00 0.00 H new ATOM 0 HB2 GLN A 9 6.562 2.827 -2.042 1.00 0.00 H new ATOM 0 HB3 GLN A 9 6.494 1.090 -2.260 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.646 1.399 -3.922 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.792 3.135 -3.734 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.307 0.199 -4.961 1.00 0.00 H new ATOM 0 HE22 GLN A 9 7.510 1.001 -5.977 1.00 0.00 H new ATOM 112 N CYS A 10 2.967 0.459 -1.834 1.00 0.00 N ATOM 113 CA CYS A 10 2.211 -0.786 -1.958 1.00 0.00 C ATOM 114 C CYS A 10 1.838 -1.041 -3.415 1.00 0.00 C ATOM 115 O CYS A 10 1.209 -0.195 -4.056 1.00 0.00 O ATOM 116 CB CYS A 10 0.951 -0.734 -1.090 1.00 0.00 C ATOM 117 SG CYS A 10 -0.011 0.804 -1.268 1.00 0.00 S ATOM 0 H CYS A 10 2.508 1.267 -2.255 1.00 0.00 H new ATOM 0 HA CYS A 10 2.839 -1.606 -1.612 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.313 -1.581 -1.343 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.237 -0.852 -0.045 1.00 0.00 H new ATOM 122 N ASP A 11 2.230 -2.212 -3.928 1.00 0.00 N ATOM 123 CA ASP A 11 1.945 -2.579 -5.319 1.00 0.00 C ATOM 124 C ASP A 11 0.781 -3.569 -5.407 1.00 0.00 C ATOM 125 O ASP A 11 0.483 -4.279 -4.443 1.00 0.00 O ATOM 126 CB ASP A 11 3.203 -3.140 -6.020 1.00 0.00 C ATOM 127 CG ASP A 11 3.887 -4.270 -5.263 1.00 0.00 C ATOM 128 OD1 ASP A 11 3.304 -5.371 -5.185 1.00 0.00 O ATOM 129 OD2 ASP A 11 5.007 -4.050 -4.758 1.00 0.00 O ATOM 0 H ASP A 11 2.744 -2.920 -3.403 1.00 0.00 H new ATOM 0 HA ASP A 11 1.648 -1.670 -5.842 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.924 -3.498 -7.011 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.917 -2.329 -6.164 1.00 0.00 H new ATOM 134 N VAL A 12 0.135 -3.600 -6.580 1.00 0.00 N ATOM 135 CA VAL A 12 -1.013 -4.487 -6.834 1.00 0.00 C ATOM 136 C VAL A 12 -0.572 -5.894 -7.290 1.00 0.00 C ATOM 137 O VAL A 12 -1.387 -6.674 -7.798 1.00 0.00 O ATOM 138 CB VAL A 12 -1.999 -3.871 -7.879 1.00 0.00 C ATOM 139 CG1 VAL A 12 -2.803 -2.739 -7.254 1.00 0.00 C ATOM 140 CG2 VAL A 12 -1.281 -3.374 -9.139 1.00 0.00 C ATOM 0 H VAL A 12 0.390 -3.016 -7.376 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.535 -4.589 -5.883 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.676 -4.669 -8.184 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.484 -2.323 -7.997 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.377 -3.123 -6.411 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.125 -1.960 -6.907 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.011 -2.956 -9.832 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.557 -2.606 -8.866 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.764 -4.207 -9.615 1.00 0.00 H new ATOM 150 N GLU A 13 0.713 -6.213 -7.086 1.00 0.00 N ATOM 151 CA GLU A 13 1.263 -7.511 -7.482 1.00 0.00 C ATOM 152 C GLU A 13 1.341 -8.479 -6.298 1.00 0.00 C ATOM 153 O GLU A 13 0.657 -9.506 -6.297 1.00 0.00 O ATOM 154 CB GLU A 13 2.646 -7.342 -8.128 1.00 0.00 C ATOM 155 CG GLU A 13 2.605 -6.750 -9.530 1.00 0.00 C ATOM 156 CD GLU A 13 3.984 -6.596 -10.139 1.00 0.00 C ATOM 157 OE1 GLU A 13 4.599 -5.525 -9.953 1.00 0.00 O ATOM 158 OE2 GLU A 13 4.451 -7.547 -10.802 1.00 0.00 O ATOM 0 H GLU A 13 1.390 -5.588 -6.648 1.00 0.00 H new ATOM 0 HA GLU A 13 0.583 -7.941 -8.217 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.257 -6.702 -7.492 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.138 -8.314 -8.169 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.998 -7.388 -10.172 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.117 -5.776 -9.495 1.00 0.00 H new ATOM 165 N PHE A 14 2.174 -8.152 -5.289 1.00 0.00 N ATOM 166 CA PHE A 14 2.344 -9.016 -4.112 1.00 0.00 C ATOM 167 C PHE A 14 2.715 -8.225 -2.845 1.00 0.00 C ATOM 168 O PHE A 14 2.933 -8.824 -1.784 1.00 0.00 O ATOM 169 CB PHE A 14 3.424 -10.077 -4.395 1.00 0.00 C ATOM 170 CG PHE A 14 3.186 -11.382 -3.687 1.00 0.00 C ATOM 171 CD1 PHE A 14 2.402 -12.364 -4.269 1.00 0.00 C ATOM 172 CD2 PHE A 14 3.744 -11.621 -2.444 1.00 0.00 C ATOM 173 CE1 PHE A 14 2.179 -13.565 -3.619 1.00 0.00 C ATOM 174 CE2 PHE A 14 3.526 -12.817 -1.789 1.00 0.00 C ATOM 175 CZ PHE A 14 2.742 -13.791 -2.377 1.00 0.00 C ATOM 0 H PHE A 14 2.735 -7.300 -5.269 1.00 0.00 H new ATOM 0 HA PHE A 14 1.383 -9.496 -3.925 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.470 -10.259 -5.469 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.395 -9.683 -4.096 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.960 -12.191 -5.239 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.358 -10.863 -1.980 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.566 -14.325 -4.081 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.968 -12.991 -0.819 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.569 -14.727 -1.867 1.00 0.00 H new ATOM 185 N ASN A 15 2.766 -6.891 -2.943 1.00 0.00 N ATOM 186 CA ASN A 15 3.121 -6.055 -1.793 1.00 0.00 C ATOM 187 C ASN A 15 2.000 -5.044 -1.443 1.00 0.00 C ATOM 188 O ASN A 15 2.151 -3.835 -1.673 1.00 0.00 O ATOM 189 CB ASN A 15 4.456 -5.339 -2.060 1.00 0.00 C ATOM 190 CG ASN A 15 5.189 -4.965 -0.782 1.00 0.00 C ATOM 191 OD1 ASN A 15 5.990 -5.740 -0.262 1.00 0.00 O ATOM 192 ND2 ASN A 15 4.913 -3.770 -0.271 1.00 0.00 N ATOM 0 H ASN A 15 2.568 -6.373 -3.799 1.00 0.00 H new ATOM 0 HA ASN A 15 3.237 -6.704 -0.925 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.094 -5.984 -2.664 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.269 -4.438 -2.644 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.373 -3.463 0.586 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.241 -3.159 -0.736 1.00 0.00 H new ATOM 199 N PRO A 16 0.838 -5.528 -0.905 1.00 0.00 N ATOM 200 CA PRO A 16 -0.278 -4.666 -0.493 1.00 0.00 C ATOM 201 C PRO A 16 -0.186 -4.284 0.993 1.00 0.00 C ATOM 202 O PRO A 16 0.635 -4.846 1.724 1.00 0.00 O ATOM 203 CB PRO A 16 -1.511 -5.554 -0.747 1.00 0.00 C ATOM 204 CG PRO A 16 -1.001 -6.953 -0.983 1.00 0.00 C ATOM 205 CD PRO A 16 0.479 -6.944 -0.695 1.00 0.00 C ATOM 0 HA PRO A 16 -0.298 -3.719 -1.033 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.188 -5.529 0.107 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.073 -5.197 -1.610 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.514 -7.664 -0.335 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.191 -7.263 -2.011 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.696 -7.271 0.322 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.027 -7.605 -1.366 1.00 0.00 H new ATOM 213 N CYS A 17 -1.031 -3.339 1.437 1.00 0.00 N ATOM 214 CA CYS A 17 -1.036 -2.912 2.842 1.00 0.00 C ATOM 215 C CYS A 17 -1.893 -3.864 3.690 1.00 0.00 C ATOM 216 O CYS A 17 -3.127 -3.850 3.604 1.00 0.00 O ATOM 217 CB CYS A 17 -1.548 -1.469 2.982 1.00 0.00 C ATOM 218 SG CYS A 17 -0.837 -0.285 1.787 1.00 0.00 S ATOM 0 H CYS A 17 -1.713 -2.861 0.848 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.009 -2.944 3.205 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.632 -1.471 2.869 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.333 -1.118 3.991 1.00 0.00 H new ATOM 223 N CYS A 18 -1.221 -4.703 4.495 1.00 0.00 N ATOM 224 CA CYS A 18 -1.900 -5.673 5.367 1.00 0.00 C ATOM 225 C CYS A 18 -2.439 -5.022 6.661 1.00 0.00 C ATOM 226 O CYS A 18 -3.549 -5.363 7.079 1.00 0.00 O ATOM 227 CB CYS A 18 -0.974 -6.843 5.714 1.00 0.00 C ATOM 228 SG CYS A 18 -0.297 -7.715 4.262 1.00 0.00 S ATOM 0 H CYS A 18 -0.203 -4.728 4.559 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.755 -6.051 4.806 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.147 -6.471 6.319 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.523 -7.556 6.329 1.00 0.00 H new ATOM 233 N PRO A 19 -1.684 -4.078 7.328 1.00 0.00 N ATOM 234 CA PRO A 19 -2.164 -3.410 8.561 1.00 0.00 C ATOM 235 C PRO A 19 -3.338 -2.440 8.260 1.00 0.00 C ATOM 236 O PRO A 19 -3.765 -2.373 7.104 1.00 0.00 O ATOM 237 CB PRO A 19 -0.916 -2.653 9.070 1.00 0.00 C ATOM 238 CG PRO A 19 0.233 -3.183 8.289 1.00 0.00 C ATOM 239 CD PRO A 19 -0.334 -3.584 6.966 1.00 0.00 C ATOM 0 HA PRO A 19 -2.560 -4.111 9.296 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.025 -1.578 8.923 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.770 -2.816 10.138 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.009 -2.427 8.170 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.691 -4.034 8.794 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.382 -2.743 6.274 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.265 -4.358 6.486 1.00 0.00 H new ATOM 247 N PRO A 20 -3.904 -1.691 9.273 1.00 0.00 N ATOM 248 CA PRO A 20 -5.035 -0.752 9.040 1.00 0.00 C ATOM 249 C PRO A 20 -4.688 0.462 8.143 1.00 0.00 C ATOM 250 O PRO A 20 -4.893 1.620 8.530 1.00 0.00 O ATOM 251 CB PRO A 20 -5.420 -0.293 10.461 1.00 0.00 C ATOM 252 CG PRO A 20 -4.805 -1.285 11.383 1.00 0.00 C ATOM 253 CD PRO A 20 -3.540 -1.722 10.711 1.00 0.00 C ATOM 0 HA PRO A 20 -5.839 -1.245 8.494 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.049 0.712 10.662 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.503 -0.263 10.583 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.599 -0.841 12.357 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.472 -2.130 11.552 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.711 -1.050 10.933 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.236 -2.719 11.030 1.00 0.00 H new ATOM 261 N LEU A 21 -4.177 0.176 6.937 1.00 0.00 N ATOM 262 CA LEU A 21 -3.826 1.210 5.961 1.00 0.00 C ATOM 263 C LEU A 21 -4.356 0.834 4.579 1.00 0.00 C ATOM 264 O LEU A 21 -4.575 -0.347 4.287 1.00 0.00 O ATOM 265 CB LEU A 21 -2.298 1.431 5.885 1.00 0.00 C ATOM 266 CG LEU A 21 -1.574 1.980 7.142 1.00 0.00 C ATOM 267 CD1 LEU A 21 -2.330 3.129 7.809 1.00 0.00 C ATOM 268 CD2 LEU A 21 -1.296 0.867 8.139 1.00 0.00 C ATOM 0 H LEU A 21 -3.997 -0.775 6.615 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.288 2.140 6.292 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.836 0.479 5.624 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.101 2.117 5.061 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.624 2.388 6.798 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.775 3.471 8.682 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.438 3.952 7.102 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.317 2.784 8.118 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.788 1.278 9.011 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.237 0.412 8.448 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.663 0.111 7.674 1.00 0.00 H new ATOM 280 N THR A 22 -4.551 1.850 3.737 1.00 0.00 N ATOM 281 CA THR A 22 -5.057 1.657 2.377 1.00 0.00 C ATOM 282 C THR A 22 -3.978 1.992 1.342 1.00 0.00 C ATOM 283 O THR A 22 -3.018 2.701 1.647 1.00 0.00 O ATOM 284 CB THR A 22 -6.346 2.496 2.124 1.00 0.00 C ATOM 285 OG1 THR A 22 -6.794 2.338 0.771 1.00 0.00 O ATOM 286 CG2 THR A 22 -6.143 3.981 2.423 1.00 0.00 C ATOM 0 H THR A 22 -4.364 2.824 3.976 1.00 0.00 H new ATOM 0 HA THR A 22 -5.321 0.605 2.269 1.00 0.00 H new ATOM 0 HB THR A 22 -7.104 2.118 2.810 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.605 2.870 0.631 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.070 4.521 2.231 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.860 4.106 3.468 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.354 4.376 1.784 1.00 0.00 H new ATOM 294 N CYS A 23 -4.152 1.480 0.121 1.00 0.00 N ATOM 295 CA CYS A 23 -3.196 1.715 -0.957 1.00 0.00 C ATOM 296 C CYS A 23 -3.672 2.845 -1.877 1.00 0.00 C ATOM 297 O CYS A 23 -4.603 2.667 -2.672 1.00 0.00 O ATOM 298 CB CYS A 23 -2.982 0.425 -1.752 1.00 0.00 C ATOM 299 SG CYS A 23 -1.410 0.363 -2.673 1.00 0.00 S ATOM 0 H CYS A 23 -4.948 0.900 -0.143 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.246 2.022 -0.518 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.021 -0.421 -1.066 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.806 0.304 -2.455 1.00 0.00 H new ATOM 304 N ILE A 24 -3.034 4.014 -1.738 1.00 0.00 N ATOM 305 CA ILE A 24 -3.365 5.190 -2.544 1.00 0.00 C ATOM 306 C ILE A 24 -2.086 5.788 -3.155 1.00 0.00 C ATOM 307 O ILE A 24 -1.128 6.054 -2.424 1.00 0.00 O ATOM 308 CB ILE A 24 -4.109 6.295 -1.728 1.00 0.00 C ATOM 309 CG1 ILE A 24 -5.246 5.683 -0.888 1.00 0.00 C ATOM 310 CG2 ILE A 24 -4.656 7.382 -2.665 1.00 0.00 C ATOM 311 CD1 ILE A 24 -5.819 6.607 0.174 1.00 0.00 C ATOM 0 H ILE A 24 -2.280 4.168 -1.069 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.040 4.850 -3.329 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.393 6.755 -1.047 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.050 5.378 -1.557 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.876 4.780 -0.403 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -5.171 8.143 -2.078 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.831 7.841 -3.210 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.355 6.935 -3.372 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -6.613 6.092 0.715 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.031 6.893 0.871 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -6.224 7.500 -0.301 1.00 0.00 H new ATOM 323 N PRO A 25 -2.053 6.015 -4.504 1.00 0.00 N ATOM 324 CA PRO A 25 -3.175 5.717 -5.430 1.00 0.00 C ATOM 325 C PRO A 25 -3.427 4.210 -5.633 1.00 0.00 C ATOM 326 O PRO A 25 -4.563 3.747 -5.483 1.00 0.00 O ATOM 327 CB PRO A 25 -2.737 6.386 -6.743 1.00 0.00 C ATOM 328 CG PRO A 25 -1.250 6.455 -6.666 1.00 0.00 C ATOM 329 CD PRO A 25 -0.921 6.656 -5.213 1.00 0.00 C ATOM 0 HA PRO A 25 -4.123 6.086 -5.039 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -3.061 5.807 -7.608 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -3.173 7.380 -6.844 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -0.796 5.540 -7.046 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -0.865 7.276 -7.271 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.030 6.193 -4.950 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -0.840 7.714 -4.964 1.00 0.00 H new ATOM 337 N GLY A 26 -2.366 3.457 -5.972 1.00 0.00 N ATOM 338 CA GLY A 26 -2.490 2.016 -6.179 1.00 0.00 C ATOM 339 C GLY A 26 -2.947 1.648 -7.581 1.00 0.00 C ATOM 340 O GLY A 26 -3.673 0.665 -7.757 1.00 0.00 O ATOM 0 H GLY A 26 -1.424 3.824 -6.106 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.528 1.543 -5.982 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.198 1.611 -5.456 1.00 0.00 H new ATOM 344 N ASP A 27 -2.522 2.441 -8.576 1.00 0.00 N ATOM 345 CA ASP A 27 -2.898 2.202 -9.975 1.00 0.00 C ATOM 346 C ASP A 27 -1.712 2.465 -10.932 1.00 0.00 C ATOM 347 O ASP A 27 -1.620 3.556 -11.514 1.00 0.00 O ATOM 348 CB ASP A 27 -4.107 3.070 -10.366 1.00 0.00 C ATOM 349 CG ASP A 27 -5.388 2.635 -9.677 1.00 0.00 C ATOM 350 OD1 ASP A 27 -6.107 1.785 -10.242 1.00 0.00 O ATOM 351 OD2 ASP A 27 -5.669 3.145 -8.572 1.00 0.00 O ATOM 0 H ASP A 27 -1.919 3.252 -8.437 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.176 1.152 -10.069 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.899 4.110 -10.114 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.247 3.025 -11.446 1.00 0.00 H new ATOM 356 N PRO A 28 -0.763 1.491 -11.102 1.00 0.00 N ATOM 357 CA PRO A 28 -0.763 0.171 -10.429 1.00 0.00 C ATOM 358 C PRO A 28 -0.174 0.227 -9.013 1.00 0.00 C ATOM 359 O PRO A 28 -0.616 -0.505 -8.122 1.00 0.00 O ATOM 360 CB PRO A 28 0.131 -0.700 -11.331 1.00 0.00 C ATOM 361 CG PRO A 28 0.601 0.180 -12.452 1.00 0.00 C ATOM 362 CD PRO A 28 0.393 1.600 -12.005 1.00 0.00 C ATOM 0 HA PRO A 28 -1.777 -0.209 -10.306 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.977 -1.097 -10.770 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.425 -1.555 -11.717 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.652 -0.005 -12.675 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.041 -0.024 -13.365 1.00 0.00 H new ATOM 0 HD2 PRO A 28 1.270 1.996 -11.493 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.189 2.263 -12.846 1.00 0.00 H new ATOM 370 N TYR A 29 0.824 1.104 -8.826 1.00 0.00 N ATOM 371 CA TYR A 29 1.498 1.273 -7.533 1.00 0.00 C ATOM 372 C TYR A 29 0.785 2.309 -6.670 1.00 0.00 C ATOM 373 O TYR A 29 0.105 3.205 -7.187 1.00 0.00 O ATOM 374 CB TYR A 29 2.958 1.696 -7.742 1.00 0.00 C ATOM 375 CG TYR A 29 3.801 0.675 -8.482 1.00 0.00 C ATOM 376 CD1 TYR A 29 3.799 0.618 -9.871 1.00 0.00 C ATOM 377 CD2 TYR A 29 4.595 -0.230 -7.790 1.00 0.00 C ATOM 378 CE1 TYR A 29 4.565 -0.313 -10.548 1.00 0.00 C ATOM 379 CE2 TYR A 29 5.364 -1.163 -8.460 1.00 0.00 C ATOM 380 CZ TYR A 29 5.345 -1.200 -9.838 1.00 0.00 C ATOM 381 OH TYR A 29 6.109 -2.128 -10.508 1.00 0.00 O ATOM 0 H TYR A 29 1.183 1.711 -9.562 1.00 0.00 H new ATOM 0 HA TYR A 29 1.470 0.313 -7.017 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.977 2.635 -8.295 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.411 1.889 -6.770 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.189 1.312 -10.430 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.612 -0.204 -6.710 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.552 -0.345 -11.627 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.977 -1.859 -7.907 1.00 0.00 H new ATOM 0 HH TYR A 29 6.600 -2.676 -9.861 1.00 0.00 H new ATOM 391 N GLY A 30 0.942 2.172 -5.353 1.00 0.00 N ATOM 392 CA GLY A 30 0.317 3.091 -4.423 1.00 0.00 C ATOM 393 C GLY A 30 1.097 3.240 -3.132 1.00 0.00 C ATOM 394 O GLY A 30 2.252 2.814 -3.047 1.00 0.00 O ATOM 0 H GLY A 30 1.495 1.435 -4.915 1.00 0.00 H new ATOM 0 HA2 GLY A 30 0.217 4.068 -4.896 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.690 2.742 -4.196 1.00 0.00 H new ATOM 398 N ILE A 31 0.460 3.854 -2.130 1.00 0.00 N ATOM 399 CA ILE A 31 1.078 4.073 -0.816 1.00 0.00 C ATOM 400 C ILE A 31 0.091 3.663 0.287 1.00 0.00 C ATOM 401 O ILE A 31 -1.124 3.691 0.082 1.00 0.00 O ATOM 402 CB ILE A 31 1.503 5.571 -0.607 1.00 0.00 C ATOM 403 CG1 ILE A 31 2.182 6.188 -1.868 1.00 0.00 C ATOM 404 CG2 ILE A 31 2.406 5.738 0.625 1.00 0.00 C ATOM 405 CD1 ILE A 31 3.485 5.529 -2.325 1.00 0.00 C ATOM 0 H ILE A 31 -0.492 4.212 -2.204 1.00 0.00 H new ATOM 0 HA ILE A 31 1.979 3.462 -0.766 1.00 0.00 H new ATOM 0 HB ILE A 31 0.579 6.123 -0.435 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.471 6.149 -2.693 1.00 0.00 H new ATOM 0 HG13 ILE A 31 2.382 7.241 -1.669 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.679 6.787 0.736 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.872 5.405 1.515 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.308 5.140 0.498 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.862 6.043 -3.209 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.224 5.591 -1.526 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.298 4.483 -2.566 1.00 0.00 H new ATOM 417 N CYS A 32 0.626 3.291 1.456 1.00 0.00 N ATOM 418 CA CYS A 32 -0.198 2.883 2.597 1.00 0.00 C ATOM 419 C CYS A 32 -0.610 4.105 3.430 1.00 0.00 C ATOM 420 O CYS A 32 0.171 4.608 4.249 1.00 0.00 O ATOM 421 CB CYS A 32 0.557 1.863 3.461 1.00 0.00 C ATOM 422 SG CYS A 32 0.926 0.280 2.628 1.00 0.00 S ATOM 0 H CYS A 32 1.630 3.265 1.636 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.105 2.410 2.220 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.494 2.311 3.792 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.032 1.659 4.355 1.00 0.00 H new ATOM 427 N TYR A 33 -1.837 4.591 3.191 1.00 0.00 N ATOM 428 CA TYR A 33 -2.361 5.757 3.901 1.00 0.00 C ATOM 429 C TYR A 33 -3.395 5.348 4.950 1.00 0.00 C ATOM 430 O TYR A 33 -4.028 4.296 4.829 1.00 0.00 O ATOM 431 CB TYR A 33 -2.984 6.738 2.905 1.00 0.00 C ATOM 432 CG TYR A 33 -1.995 7.710 2.289 1.00 0.00 C ATOM 433 CD1 TYR A 33 -1.573 8.837 2.986 1.00 0.00 C ATOM 434 CD2 TYR A 33 -1.492 7.509 1.006 1.00 0.00 C ATOM 435 CE1 TYR A 33 -0.679 9.731 2.427 1.00 0.00 C ATOM 436 CE2 TYR A 33 -0.599 8.398 0.442 1.00 0.00 C ATOM 437 CZ TYR A 33 -0.196 9.508 1.156 1.00 0.00 C ATOM 438 OH TYR A 33 0.694 10.395 0.596 1.00 0.00 O ATOM 0 H TYR A 33 -2.482 4.191 2.510 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.532 6.242 4.416 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.465 6.172 2.107 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -3.766 7.304 3.411 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.950 9.017 3.982 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.806 6.643 0.443 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.361 10.600 2.984 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.218 8.226 -0.554 1.00 0.00 H new ATOM 0 HH TYR A 33 0.937 10.091 -0.303 1.00 0.00 H new ATOM 448 N ILE A 34 -3.558 6.194 5.974 1.00 0.00 N ATOM 449 CA ILE A 34 -4.514 5.939 7.056 1.00 0.00 C ATOM 450 C ILE A 34 -5.880 6.580 6.740 1.00 0.00 C ATOM 451 O ILE A 34 -5.951 7.743 6.332 1.00 0.00 O ATOM 452 CB ILE A 34 -3.947 6.421 8.438 1.00 0.00 C ATOM 453 CG1 ILE A 34 -4.805 5.883 9.602 1.00 0.00 C ATOM 454 CG2 ILE A 34 -3.820 7.952 8.509 1.00 0.00 C ATOM 455 CD1 ILE A 34 -4.030 5.638 10.886 1.00 0.00 C ATOM 0 H ILE A 34 -3.037 7.065 6.075 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.667 4.862 7.131 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.941 6.012 8.534 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.607 6.592 9.805 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.275 4.950 9.291 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.424 8.239 9.483 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.145 8.298 7.726 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.801 8.405 8.368 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.707 5.261 11.653 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.245 4.905 10.703 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.582 6.572 11.225 1.00 0.00 H new ATOM 467 N ILE A 35 -6.947 5.797 6.931 1.00 0.00 N ATOM 468 CA ILE A 35 -8.314 6.261 6.673 1.00 0.00 C ATOM 469 C ILE A 35 -9.228 5.992 7.871 1.00 0.00 C ATOM 470 O ILE A 35 -9.794 6.965 8.411 1.00 0.00 O ATOM 471 CB ILE A 35 -8.926 5.634 5.381 1.00 0.00 C ATOM 472 CG1 ILE A 35 -8.667 4.117 5.281 1.00 0.00 C ATOM 473 CG2 ILE A 35 -8.380 6.337 4.148 1.00 0.00 C ATOM 474 CD1 ILE A 35 -9.846 3.269 5.705 1.00 0.00 C ATOM 475 OXT ILE A 35 -9.361 4.814 8.264 1.00 0.00 O ATOM 0 H ILE A 35 -6.889 4.835 7.265 1.00 0.00 H new ATOM 0 HA ILE A 35 -8.245 7.337 6.515 1.00 0.00 H new ATOM 0 HB ILE A 35 -10.005 5.775 5.437 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.404 3.869 4.253 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.807 3.863 5.900 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.814 5.891 3.253 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.638 7.395 4.188 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.296 6.229 4.118 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -9.589 2.214 5.608 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -10.096 3.487 6.743 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -10.703 3.494 5.070 1.00 0.00 H new TER 487 ILE A 35