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= -0.166 X(o=-0.17,f=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0593 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 4.774 -13.645 5.537 1.00 0.00 N HETATM 2 CA PCA A 1 5.242 -12.583 4.648 1.00 0.00 C HETATM 3 CB PCA A 1 4.048 -12.446 3.687 1.00 0.00 C HETATM 4 CG PCA A 1 2.994 -13.371 4.042 1.00 0.00 C HETATM 5 CD PCA A 1 3.540 -14.127 5.256 1.00 0.00 C HETATM 6 OE PCA A 1 2.938 -15.015 5.859 1.00 0.00 O HETATM 7 C PCA A 1 5.513 -11.277 5.396 1.00 0.00 C HETATM 8 O PCA A 1 5.085 -11.108 6.542 1.00 0.00 O HETATM 0 H2 PCA A 1 4.604 -14.510 4.985 1.00 0.00 H new HETATM 0 HA PCA A 1 6.191 -12.807 4.160 1.00 0.00 H new HETATM 0 HB2 PCA A 1 3.667 -11.425 3.716 1.00 0.00 H new HETATM 0 HB3 PCA A 1 4.375 -12.635 2.664 1.00 0.00 H new HETATM 0 HG2 PCA A 1 2.070 -12.846 4.284 1.00 0.00 H new HETATM 0 HG3 PCA A 1 2.769 -14.050 3.220 1.00 0.00 H new ATOM 15 N ASP A 2 6.225 -10.363 4.730 1.00 0.00 N ATOM 16 CA ASP A 2 6.567 -9.066 5.307 1.00 0.00 C ATOM 17 C ASP A 2 5.799 -7.952 4.597 1.00 0.00 C ATOM 18 O ASP A 2 6.197 -7.479 3.525 1.00 0.00 O ATOM 19 CB ASP A 2 8.080 -8.820 5.232 1.00 0.00 C ATOM 20 CG ASP A 2 8.867 -9.717 6.170 1.00 0.00 C ATOM 21 OD1 ASP A 2 9.088 -9.313 7.330 1.00 0.00 O ATOM 22 OD2 ASP A 2 9.259 -10.823 5.744 1.00 0.00 O ATOM 0 H ASP A 2 6.577 -10.503 3.783 1.00 0.00 H new ATOM 0 HA ASP A 2 6.279 -9.067 6.358 1.00 0.00 H new ATOM 0 HB2 ASP A 2 8.420 -8.983 4.209 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.287 -7.778 5.474 1.00 0.00 H new ATOM 27 N CYS A 3 4.676 -7.560 5.204 1.00 0.00 N ATOM 28 CA CYS A 3 3.811 -6.505 4.669 1.00 0.00 C ATOM 29 C CYS A 3 4.341 -5.102 5.009 1.00 0.00 C ATOM 30 O CYS A 3 4.965 -4.915 6.058 1.00 0.00 O ATOM 31 CB CYS A 3 2.392 -6.654 5.215 1.00 0.00 C ATOM 32 SG CYS A 3 1.594 -8.244 4.822 1.00 0.00 S ATOM 0 H CYS A 3 4.341 -7.964 6.079 1.00 0.00 H new ATOM 0 HA CYS A 3 3.804 -6.614 3.584 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.418 -6.533 6.298 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.777 -5.846 4.819 1.00 0.00 H new ATOM 37 N PRO A 4 4.095 -4.097 4.118 1.00 0.00 N ATOM 38 CA PRO A 4 4.539 -2.699 4.326 1.00 0.00 C ATOM 39 C PRO A 4 3.798 -1.987 5.469 1.00 0.00 C ATOM 40 O PRO A 4 2.743 -2.449 5.916 1.00 0.00 O ATOM 41 CB PRO A 4 4.210 -2.025 2.984 1.00 0.00 C ATOM 42 CG PRO A 4 3.116 -2.844 2.390 1.00 0.00 C ATOM 43 CD PRO A 4 3.386 -4.254 2.824 1.00 0.00 C ATOM 0 HA PRO A 4 5.590 -2.655 4.611 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.893 -0.992 3.130 1.00 0.00 H new ATOM 0 HB3 PRO A 4 5.083 -2.002 2.331 1.00 0.00 H new ATOM 0 HG2 PRO A 4 2.140 -2.507 2.739 1.00 0.00 H new ATOM 0 HG3 PRO A 4 3.111 -2.763 1.303 1.00 0.00 H new ATOM 0 HD2 PRO A 4 2.462 -4.821 2.940 1.00 0.00 H new ATOM 0 HD3 PRO A 4 3.997 -4.787 2.095 1.00 0.00 H new ATOM 51 N GLY A 5 4.368 -0.866 5.926 1.00 0.00 N ATOM 52 CA GLY A 5 3.764 -0.084 6.995 1.00 0.00 C ATOM 53 C GLY A 5 3.122 1.191 6.477 1.00 0.00 C ATOM 54 O GLY A 5 2.918 1.337 5.270 1.00 0.00 O ATOM 0 H GLY A 5 5.245 -0.486 5.569 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.012 -0.687 7.504 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.525 0.168 7.734 1.00 0.00 H new ATOM 58 N GLU A 6 2.812 2.120 7.394 1.00 0.00 N ATOM 59 CA GLU A 6 2.188 3.403 7.038 1.00 0.00 C ATOM 60 C GLU A 6 3.214 4.368 6.426 1.00 0.00 C ATOM 61 O GLU A 6 4.230 4.689 7.052 1.00 0.00 O ATOM 62 CB GLU A 6 1.532 4.031 8.281 1.00 0.00 C ATOM 63 CG GLU A 6 0.526 5.137 7.974 1.00 0.00 C ATOM 64 CD GLU A 6 -0.088 5.731 9.227 1.00 0.00 C ATOM 65 OE1 GLU A 6 -1.084 5.166 9.727 1.00 0.00 O ATOM 66 OE2 GLU A 6 0.427 6.762 9.710 1.00 0.00 O ATOM 0 H GLU A 6 2.985 2.005 8.393 1.00 0.00 H new ATOM 0 HA GLU A 6 1.420 3.214 6.288 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.029 3.246 8.847 1.00 0.00 H new ATOM 0 HB3 GLU A 6 2.314 4.436 8.923 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.021 5.926 7.407 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.266 4.737 7.340 1.00 0.00 H new ATOM 73 N GLY A 7 2.928 4.813 5.197 1.00 0.00 N ATOM 74 CA GLY A 7 3.814 5.739 4.499 1.00 0.00 C ATOM 75 C GLY A 7 4.736 5.055 3.500 1.00 0.00 C ATOM 76 O GLY A 7 5.546 5.721 2.849 1.00 0.00 O ATOM 0 H GLY A 7 2.095 4.547 4.672 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.212 6.483 3.977 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.418 6.275 5.232 1.00 0.00 H new ATOM 80 N GLU A 8 4.612 3.727 3.380 1.00 0.00 N ATOM 81 CA GLU A 8 5.434 2.942 2.458 1.00 0.00 C ATOM 82 C GLU A 8 4.672 2.673 1.152 1.00 0.00 C ATOM 83 O GLU A 8 3.457 2.883 1.080 1.00 0.00 O ATOM 84 CB GLU A 8 5.853 1.624 3.125 1.00 0.00 C ATOM 85 CG GLU A 8 7.197 1.089 2.648 1.00 0.00 C ATOM 86 CD GLU A 8 7.578 -0.214 3.324 1.00 0.00 C ATOM 87 OE1 GLU A 8 7.220 -1.285 2.792 1.00 0.00 O ATOM 88 OE2 GLU A 8 8.237 -0.161 4.384 1.00 0.00 O ATOM 0 H GLU A 8 3.944 3.173 3.916 1.00 0.00 H new ATOM 0 HA GLU A 8 6.331 3.510 2.213 1.00 0.00 H new ATOM 0 HB2 GLU A 8 5.894 1.772 4.204 1.00 0.00 H new ATOM 0 HB3 GLU A 8 5.086 0.873 2.935 1.00 0.00 H new ATOM 0 HG2 GLU A 8 7.162 0.938 1.569 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.969 1.834 2.840 1.00 0.00 H new ATOM 95 N GLN A 9 5.399 2.202 0.127 1.00 0.00 N ATOM 96 CA GLN A 9 4.813 1.907 -1.186 1.00 0.00 C ATOM 97 C GLN A 9 4.155 0.522 -1.208 1.00 0.00 C ATOM 98 O GLN A 9 4.710 -0.449 -0.684 1.00 0.00 O ATOM 99 CB GLN A 9 5.894 1.997 -2.273 1.00 0.00 C ATOM 100 CG GLN A 9 5.348 2.199 -3.682 1.00 0.00 C ATOM 101 CD GLN A 9 6.439 2.215 -4.735 1.00 0.00 C ATOM 102 OE1 GLN A 9 6.801 1.176 -5.286 1.00 0.00 O ATOM 103 NE2 GLN A 9 6.970 3.398 -5.018 1.00 0.00 N ATOM 0 H GLN A 9 6.400 2.017 0.185 1.00 0.00 H new ATOM 0 HA GLN A 9 4.038 2.647 -1.384 1.00 0.00 H new ATOM 0 HB2 GLN A 9 6.566 2.821 -2.034 1.00 0.00 H new ATOM 0 HB3 GLN A 9 6.490 1.084 -2.254 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.640 1.403 -3.911 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.796 3.138 -3.722 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.639 4.234 -4.536 1.00 0.00 H new ATOM 0 HE22 GLN A 9 7.709 3.471 -5.717 1.00 0.00 H new ATOM 112 N CYS A 10 2.970 0.459 -1.822 1.00 0.00 N ATOM 113 CA CYS A 10 2.214 -0.787 -1.945 1.00 0.00 C ATOM 114 C CYS A 10 1.842 -1.044 -3.401 1.00 0.00 C ATOM 115 O CYS A 10 1.214 -0.198 -4.045 1.00 0.00 O ATOM 116 CB CYS A 10 0.953 -0.733 -1.077 1.00 0.00 C ATOM 117 SG CYS A 10 -0.010 0.805 -1.259 1.00 0.00 S ATOM 0 H CYS A 10 2.511 1.266 -2.245 1.00 0.00 H new ATOM 0 HA CYS A 10 2.842 -1.607 -1.598 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.315 -1.580 -1.328 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.239 -0.848 -0.032 1.00 0.00 H new ATOM 122 N ASP A 11 2.232 -2.215 -3.912 1.00 0.00 N ATOM 123 CA ASP A 11 1.948 -2.585 -5.303 1.00 0.00 C ATOM 124 C ASP A 11 0.781 -3.572 -5.390 1.00 0.00 C ATOM 125 O ASP A 11 0.482 -4.283 -4.426 1.00 0.00 O ATOM 126 CB ASP A 11 3.205 -3.150 -6.002 1.00 0.00 C ATOM 127 CG ASP A 11 3.887 -4.278 -5.240 1.00 0.00 C ATOM 128 OD1 ASP A 11 3.308 -5.381 -5.167 1.00 0.00 O ATOM 129 OD2 ASP A 11 5.004 -4.055 -4.727 1.00 0.00 O ATOM 0 H ASP A 11 2.744 -2.922 -3.385 1.00 0.00 H new ATOM 0 HA ASP A 11 1.655 -1.676 -5.829 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.925 -3.512 -6.992 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.920 -2.341 -6.149 1.00 0.00 H new ATOM 134 N VAL A 12 0.135 -3.602 -6.562 1.00 0.00 N ATOM 135 CA VAL A 12 -1.015 -4.486 -6.816 1.00 0.00 C ATOM 136 C VAL A 12 -0.578 -5.894 -7.276 1.00 0.00 C ATOM 137 O VAL A 12 -1.396 -6.672 -7.781 1.00 0.00 O ATOM 138 CB VAL A 12 -2.002 -3.868 -7.860 1.00 0.00 C ATOM 139 CG1 VAL A 12 -2.800 -2.732 -7.234 1.00 0.00 C ATOM 140 CG2 VAL A 12 -1.283 -3.373 -9.121 1.00 0.00 C ATOM 0 H VAL A 12 0.391 -3.019 -7.359 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.535 -4.587 -5.863 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.682 -4.664 -8.163 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.481 -2.314 -7.975 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.373 -3.113 -6.388 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.118 -1.955 -6.890 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.012 -2.953 -9.814 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.557 -2.606 -8.849 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.768 -4.207 -9.597 1.00 0.00 H new ATOM 150 N GLU A 13 0.709 -6.214 -7.076 1.00 0.00 N ATOM 151 CA GLU A 13 1.255 -7.513 -7.475 1.00 0.00 C ATOM 152 C GLU A 13 1.329 -8.484 -6.294 1.00 0.00 C ATOM 153 O GLU A 13 0.641 -9.510 -6.297 1.00 0.00 O ATOM 154 CB GLU A 13 2.642 -7.345 -8.120 1.00 0.00 C ATOM 155 CG GLU A 13 2.615 -6.731 -9.517 1.00 0.00 C ATOM 156 CD GLU A 13 2.243 -7.732 -10.598 1.00 0.00 C ATOM 157 OE1 GLU A 13 1.036 -7.871 -10.888 1.00 0.00 O ATOM 158 OE2 GLU A 13 3.159 -8.375 -11.153 1.00 0.00 O ATOM 0 H GLU A 13 1.388 -5.590 -6.641 1.00 0.00 H new ATOM 0 HA GLU A 13 0.575 -7.940 -8.212 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.257 -6.720 -7.473 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.125 -8.321 -8.174 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.902 -5.907 -9.532 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.595 -6.309 -9.742 1.00 0.00 H new ATOM 165 N PHE A 14 2.161 -8.161 -5.284 1.00 0.00 N ATOM 166 CA PHE A 14 2.327 -9.030 -4.108 1.00 0.00 C ATOM 167 C PHE A 14 2.696 -8.243 -2.839 1.00 0.00 C ATOM 168 O PHE A 14 2.907 -8.845 -1.778 1.00 0.00 O ATOM 169 CB PHE A 14 3.406 -10.092 -4.391 1.00 0.00 C ATOM 170 CG PHE A 14 3.165 -11.397 -3.688 1.00 0.00 C ATOM 171 CD1 PHE A 14 2.379 -12.376 -4.274 1.00 0.00 C ATOM 172 CD2 PHE A 14 3.720 -11.641 -2.445 1.00 0.00 C ATOM 173 CE1 PHE A 14 2.154 -13.579 -3.628 1.00 0.00 C ATOM 174 CE2 PHE A 14 3.499 -12.839 -1.794 1.00 0.00 C ATOM 175 CZ PHE A 14 2.714 -13.809 -2.386 1.00 0.00 C ATOM 0 H PHE A 14 2.724 -7.311 -5.261 1.00 0.00 H new ATOM 0 HA PHE A 14 1.365 -9.509 -3.925 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.454 -10.271 -5.465 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.377 -9.700 -4.089 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.938 -12.199 -5.244 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.334 -10.885 -1.977 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.542 -14.337 -4.094 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.939 -13.017 -0.824 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.538 -14.746 -1.879 1.00 0.00 H new ATOM 185 N ASN A 15 2.753 -6.908 -2.934 1.00 0.00 N ATOM 186 CA ASN A 15 3.108 -6.075 -1.782 1.00 0.00 C ATOM 187 C ASN A 15 1.992 -5.059 -1.435 1.00 0.00 C ATOM 188 O ASN A 15 2.150 -3.852 -1.664 1.00 0.00 O ATOM 189 CB ASN A 15 4.449 -5.367 -2.040 1.00 0.00 C ATOM 190 CG ASN A 15 5.179 -5.000 -0.759 1.00 0.00 C ATOM 191 OD1 ASN A 15 5.974 -5.781 -0.238 1.00 0.00 O ATOM 192 ND2 ASN A 15 4.907 -3.806 -0.245 1.00 0.00 N ATOM 0 H ASN A 15 2.559 -6.387 -3.789 1.00 0.00 H new ATOM 0 HA ASN A 15 3.216 -6.726 -0.915 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.086 -6.014 -2.643 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.271 -4.463 -2.623 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.365 -3.505 0.615 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.241 -3.190 -0.711 1.00 0.00 H new ATOM 199 N PRO A 16 0.824 -5.538 -0.901 1.00 0.00 N ATOM 200 CA PRO A 16 -0.287 -4.670 -0.493 1.00 0.00 C ATOM 201 C PRO A 16 -0.198 -4.289 0.992 1.00 0.00 C ATOM 202 O PRO A 16 0.616 -4.856 1.726 1.00 0.00 O ATOM 203 CB PRO A 16 -1.525 -5.551 -0.752 1.00 0.00 C ATOM 204 CG PRO A 16 -1.021 -6.953 -0.986 1.00 0.00 C ATOM 205 CD PRO A 16 0.458 -6.952 -0.695 1.00 0.00 C ATOM 0 HA PRO A 16 -0.299 -3.723 -1.032 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.205 -5.522 0.099 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.082 -5.191 -1.617 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.539 -7.661 -0.339 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.210 -7.263 -2.014 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.672 -7.282 0.322 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.004 -7.614 -1.367 1.00 0.00 H new ATOM 213 N CYS A 17 -1.039 -3.339 1.434 1.00 0.00 N ATOM 214 CA CYS A 17 -1.045 -2.911 2.839 1.00 0.00 C ATOM 215 C CYS A 17 -1.896 -3.866 3.689 1.00 0.00 C ATOM 216 O CYS A 17 -3.132 -3.856 3.607 1.00 0.00 O ATOM 217 CB CYS A 17 -1.565 -1.470 2.978 1.00 0.00 C ATOM 218 SG CYS A 17 -0.851 -0.281 1.790 1.00 0.00 S ATOM 0 H CYS A 17 -1.717 -2.858 0.843 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.017 -2.938 3.201 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.648 -1.476 2.858 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.359 -1.120 3.989 1.00 0.00 H new ATOM 223 N CYS A 18 -1.218 -4.703 4.490 1.00 0.00 N ATOM 224 CA CYS A 18 -1.890 -5.678 5.363 1.00 0.00 C ATOM 225 C CYS A 18 -2.432 -5.029 6.657 1.00 0.00 C ATOM 226 O CYS A 18 -3.539 -5.376 7.078 1.00 0.00 O ATOM 227 CB CYS A 18 -0.957 -6.842 5.709 1.00 0.00 C ATOM 228 SG CYS A 18 -0.285 -7.715 4.256 1.00 0.00 S ATOM 0 H CYS A 18 -0.200 -4.724 4.551 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.743 -6.062 4.803 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.128 -6.464 6.307 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.499 -7.556 6.330 1.00 0.00 H new ATOM 233 N PRO A 19 -1.682 -4.080 7.323 1.00 0.00 N ATOM 234 CA PRO A 19 -2.164 -3.414 8.556 1.00 0.00 C ATOM 235 C PRO A 19 -3.339 -2.447 8.254 1.00 0.00 C ATOM 236 O PRO A 19 -3.766 -2.381 7.099 1.00 0.00 O ATOM 237 CB PRO A 19 -0.918 -2.656 9.068 1.00 0.00 C ATOM 238 CG PRO A 19 0.233 -3.178 8.281 1.00 0.00 C ATOM 239 CD PRO A 19 -0.335 -3.578 6.958 1.00 0.00 C ATOM 0 HA PRO A 19 -2.559 -4.116 9.291 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.031 -1.581 8.928 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.770 -2.825 10.135 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.005 -2.417 8.163 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.697 -4.028 8.782 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.389 -2.735 6.269 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.267 -4.347 6.474 1.00 0.00 H new ATOM 247 N PRO A 20 -3.907 -1.699 9.266 1.00 0.00 N ATOM 248 CA PRO A 20 -5.040 -0.762 9.034 1.00 0.00 C ATOM 249 C PRO A 20 -4.694 0.454 8.139 1.00 0.00 C ATOM 250 O PRO A 20 -4.899 1.612 8.527 1.00 0.00 O ATOM 251 CB PRO A 20 -5.429 -0.305 10.454 1.00 0.00 C ATOM 252 CG PRO A 20 -4.811 -1.295 11.376 1.00 0.00 C ATOM 253 CD PRO A 20 -3.545 -1.729 10.706 1.00 0.00 C ATOM 0 HA PRO A 20 -5.842 -1.257 8.487 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.062 0.701 10.656 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.512 -0.280 10.575 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.607 -0.850 12.350 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.476 -2.142 11.545 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.718 -1.055 10.929 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.239 -2.725 11.025 1.00 0.00 H new ATOM 261 N LEU A 21 -4.181 0.170 6.934 1.00 0.00 N ATOM 262 CA LEU A 21 -3.829 1.206 5.959 1.00 0.00 C ATOM 263 C LEU A 21 -4.357 0.832 4.575 1.00 0.00 C ATOM 264 O LEU A 21 -4.575 -0.348 4.282 1.00 0.00 O ATOM 265 CB LEU A 21 -2.302 1.429 5.884 1.00 0.00 C ATOM 266 CG LEU A 21 -1.580 1.977 7.144 1.00 0.00 C ATOM 267 CD1 LEU A 21 -2.337 3.124 7.811 1.00 0.00 C ATOM 268 CD2 LEU A 21 -1.301 0.862 8.139 1.00 0.00 C ATOM 0 H LEU A 21 -4.000 -0.780 6.611 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.292 2.135 6.292 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.839 0.478 5.622 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.106 2.117 5.062 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.630 2.387 6.802 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.783 3.465 8.686 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.444 3.948 7.106 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.324 2.778 8.118 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.795 1.272 9.013 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.242 0.405 8.446 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.666 0.108 7.673 1.00 0.00 H new ATOM 280 N THR A 22 -4.555 1.848 3.735 1.00 0.00 N ATOM 281 CA THR A 22 -5.059 1.657 2.374 1.00 0.00 C ATOM 282 C THR A 22 -3.978 1.992 1.340 1.00 0.00 C ATOM 283 O THR A 22 -3.018 2.701 1.646 1.00 0.00 O ATOM 284 CB THR A 22 -6.346 2.498 2.121 1.00 0.00 C ATOM 285 OG1 THR A 22 -6.793 2.340 0.767 1.00 0.00 O ATOM 286 CG2 THR A 22 -6.142 3.982 2.421 1.00 0.00 C ATOM 0 H THR A 22 -4.372 2.822 3.977 1.00 0.00 H new ATOM 0 HA THR A 22 -5.323 0.605 2.264 1.00 0.00 H new ATOM 0 HB THR A 22 -7.105 2.121 2.806 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.603 2.873 0.626 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.069 4.523 2.228 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.860 4.106 3.466 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.352 4.377 1.782 1.00 0.00 H new ATOM 294 N CYS A 23 -4.150 1.482 0.120 1.00 0.00 N ATOM 295 CA CYS A 23 -3.193 1.715 -0.958 1.00 0.00 C ATOM 296 C CYS A 23 -3.668 2.846 -1.877 1.00 0.00 C ATOM 297 O CYS A 23 -4.597 2.669 -2.675 1.00 0.00 O ATOM 298 CB CYS A 23 -2.978 0.425 -1.752 1.00 0.00 C ATOM 299 SG CYS A 23 -1.403 0.362 -2.668 1.00 0.00 S ATOM 0 H CYS A 23 -4.947 0.903 -0.145 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.243 2.020 -0.520 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.020 -0.421 -1.066 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.800 0.305 -2.457 1.00 0.00 H new ATOM 304 N ILE A 24 -3.029 4.015 -1.737 1.00 0.00 N ATOM 305 CA ILE A 24 -3.360 5.192 -2.542 1.00 0.00 C ATOM 306 C ILE A 24 -2.079 5.788 -3.152 1.00 0.00 C ATOM 307 O ILE A 24 -1.122 6.055 -2.421 1.00 0.00 O ATOM 308 CB ILE A 24 -4.104 6.297 -1.726 1.00 0.00 C ATOM 309 CG1 ILE A 24 -5.242 5.685 -0.888 1.00 0.00 C ATOM 310 CG2 ILE A 24 -4.650 7.385 -2.664 1.00 0.00 C ATOM 311 CD1 ILE A 24 -5.816 6.609 0.173 1.00 0.00 C ATOM 0 H ILE A 24 -2.275 4.168 -1.068 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.036 4.854 -3.327 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.388 6.757 -1.044 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.046 5.380 -1.559 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.872 4.782 -0.403 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -5.165 8.146 -2.078 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.825 7.843 -3.209 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.348 6.938 -3.372 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -6.611 6.094 0.713 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.029 6.894 0.871 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -6.221 7.502 -0.303 1.00 0.00 H new ATOM 323 N PRO A 25 -2.044 6.017 -4.501 1.00 0.00 N ATOM 324 CA PRO A 25 -3.166 5.720 -5.429 1.00 0.00 C ATOM 325 C PRO A 25 -3.420 4.212 -5.632 1.00 0.00 C ATOM 326 O PRO A 25 -4.555 3.752 -5.482 1.00 0.00 O ATOM 327 CB PRO A 25 -2.726 6.389 -6.740 1.00 0.00 C ATOM 328 CG PRO A 25 -1.239 6.457 -6.662 1.00 0.00 C ATOM 329 CD PRO A 25 -0.911 6.657 -5.208 1.00 0.00 C ATOM 0 HA PRO A 25 -4.114 6.090 -5.039 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -3.049 5.811 -7.605 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -3.161 7.383 -6.841 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -0.786 5.542 -7.042 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -0.853 7.278 -7.266 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.039 6.193 -4.944 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -0.829 7.715 -4.958 1.00 0.00 H new ATOM 337 N GLY A 26 -2.360 3.459 -5.970 1.00 0.00 N ATOM 338 CA GLY A 26 -2.484 2.018 -6.178 1.00 0.00 C ATOM 339 C GLY A 26 -2.941 1.652 -7.580 1.00 0.00 C ATOM 340 O GLY A 26 -3.669 0.670 -7.758 1.00 0.00 O ATOM 0 H GLY A 26 -1.418 3.826 -6.103 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.522 1.545 -5.982 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.192 1.613 -5.455 1.00 0.00 H new ATOM 344 N ASP A 27 -2.513 2.442 -8.575 1.00 0.00 N ATOM 345 CA ASP A 27 -2.888 2.204 -9.974 1.00 0.00 C ATOM 346 C ASP A 27 -1.701 2.463 -10.929 1.00 0.00 C ATOM 347 O ASP A 27 -1.602 3.551 -11.514 1.00 0.00 O ATOM 348 CB ASP A 27 -4.092 3.078 -10.367 1.00 0.00 C ATOM 349 CG ASP A 27 -5.376 2.650 -9.679 1.00 0.00 C ATOM 350 OD1 ASP A 27 -5.656 3.162 -8.575 1.00 0.00 O ATOM 351 OD2 ASP A 27 -6.100 1.803 -10.245 1.00 0.00 O ATOM 0 H ASP A 27 -1.907 3.251 -8.436 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.170 1.155 -10.067 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.879 4.117 -10.116 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.231 3.033 -11.447 1.00 0.00 H new ATOM 356 N PRO A 28 -0.754 1.483 -11.095 1.00 0.00 N ATOM 357 CA PRO A 28 -0.759 0.166 -10.418 1.00 0.00 C ATOM 358 C PRO A 28 -0.172 0.223 -9.003 1.00 0.00 C ATOM 359 O PRO A 28 -0.616 -0.506 -8.110 1.00 0.00 O ATOM 360 CB PRO A 28 0.133 -0.711 -11.319 1.00 0.00 C ATOM 361 CG PRO A 28 0.608 0.165 -12.440 1.00 0.00 C ATOM 362 CD PRO A 28 0.405 1.587 -11.997 1.00 0.00 C ATOM 0 HA PRO A 28 -1.774 -0.210 -10.293 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.977 -1.111 -10.756 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.426 -1.564 -11.705 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.658 -0.025 -12.660 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.049 -0.039 -13.353 1.00 0.00 H new ATOM 0 HD2 PRO A 28 1.283 1.981 -11.485 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.204 2.249 -12.840 1.00 0.00 H new ATOM 370 N TYR A 29 0.830 1.097 -8.816 1.00 0.00 N ATOM 371 CA TYR A 29 1.503 1.265 -7.524 1.00 0.00 C ATOM 372 C TYR A 29 0.791 2.305 -6.662 1.00 0.00 C ATOM 373 O TYR A 29 0.114 3.201 -7.181 1.00 0.00 O ATOM 374 CB TYR A 29 2.964 1.685 -7.732 1.00 0.00 C ATOM 375 CG TYR A 29 3.806 0.661 -8.469 1.00 0.00 C ATOM 376 CD1 TYR A 29 3.806 0.601 -9.858 1.00 0.00 C ATOM 377 CD2 TYR A 29 4.597 -0.244 -7.775 1.00 0.00 C ATOM 378 CE1 TYR A 29 4.570 -0.332 -10.533 1.00 0.00 C ATOM 379 CE2 TYR A 29 5.365 -1.180 -8.441 1.00 0.00 C ATOM 380 CZ TYR A 29 5.348 -1.219 -9.820 1.00 0.00 C ATOM 381 OH TYR A 29 6.110 -2.150 -10.488 1.00 0.00 O ATOM 0 H TYR A 29 1.192 1.702 -9.553 1.00 0.00 H new ATOM 0 HA TYR A 29 1.472 0.305 -7.008 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.985 2.623 -8.286 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.417 1.879 -6.760 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.198 1.296 -10.419 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.613 -0.216 -6.695 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.558 -0.366 -11.612 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.975 -1.877 -7.885 1.00 0.00 H new ATOM 0 HH TYR A 29 6.600 -2.698 -9.840 1.00 0.00 H new ATOM 391 N GLY A 30 0.946 2.168 -5.346 1.00 0.00 N ATOM 392 CA GLY A 30 0.321 3.089 -4.416 1.00 0.00 C ATOM 393 C GLY A 30 1.101 3.238 -3.125 1.00 0.00 C ATOM 394 O GLY A 30 2.257 2.812 -3.038 1.00 0.00 O ATOM 0 H GLY A 30 1.497 1.430 -4.908 1.00 0.00 H new ATOM 0 HA2 GLY A 30 0.222 4.065 -4.890 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.687 2.741 -4.189 1.00 0.00 H new ATOM 398 N ILE A 31 0.463 3.854 -2.125 1.00 0.00 N ATOM 399 CA ILE A 31 1.080 4.073 -0.810 1.00 0.00 C ATOM 400 C ILE A 31 0.092 3.664 0.293 1.00 0.00 C ATOM 401 O ILE A 31 -1.122 3.695 0.087 1.00 0.00 O ATOM 402 CB ILE A 31 1.506 5.571 -0.601 1.00 0.00 C ATOM 403 CG1 ILE A 31 2.186 6.189 -1.862 1.00 0.00 C ATOM 404 CG2 ILE A 31 2.407 5.738 0.632 1.00 0.00 C ATOM 405 CD1 ILE A 31 3.488 5.529 -2.319 1.00 0.00 C ATOM 0 H ILE A 31 -0.489 4.213 -2.201 1.00 0.00 H new ATOM 0 HA ILE A 31 1.981 3.461 -0.760 1.00 0.00 H new ATOM 0 HB ILE A 31 0.582 6.123 -0.430 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.475 6.152 -2.687 1.00 0.00 H new ATOM 0 HG13 ILE A 31 2.387 7.241 -1.662 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.681 6.787 0.743 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.871 5.406 1.522 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.309 5.139 0.507 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.866 6.044 -3.202 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.227 5.589 -1.520 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.300 4.483 -2.561 1.00 0.00 H new ATOM 417 N CYS A 32 0.626 3.289 1.460 1.00 0.00 N ATOM 418 CA CYS A 32 -0.200 2.880 2.600 1.00 0.00 C ATOM 419 C CYS A 32 -0.611 4.102 3.435 1.00 0.00 C ATOM 420 O CYS A 32 0.169 4.604 4.255 1.00 0.00 O ATOM 421 CB CYS A 32 0.554 1.859 3.464 1.00 0.00 C ATOM 422 SG CYS A 32 0.914 0.273 2.632 1.00 0.00 S ATOM 0 H CYS A 32 1.630 3.260 1.640 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.107 2.408 2.221 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.494 2.304 3.791 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.033 1.658 4.361 1.00 0.00 H new ATOM 427 N TYR A 33 -1.838 4.590 3.194 1.00 0.00 N ATOM 428 CA TYR A 33 -2.362 5.754 3.905 1.00 0.00 C ATOM 429 C TYR A 33 -3.398 5.345 4.950 1.00 0.00 C ATOM 430 O TYR A 33 -4.033 4.295 4.828 1.00 0.00 O ATOM 431 CB TYR A 33 -2.982 6.738 2.908 1.00 0.00 C ATOM 432 CG TYR A 33 -1.991 7.709 2.293 1.00 0.00 C ATOM 433 CD1 TYR A 33 -1.566 8.833 2.994 1.00 0.00 C ATOM 434 CD2 TYR A 33 -1.488 7.508 1.011 1.00 0.00 C ATOM 435 CE1 TYR A 33 -0.671 9.726 2.436 1.00 0.00 C ATOM 436 CE2 TYR A 33 -0.592 8.398 0.450 1.00 0.00 C ATOM 437 CZ TYR A 33 -0.188 9.504 1.165 1.00 0.00 C ATOM 438 OH TYR A 33 0.704 10.391 0.607 1.00 0.00 O ATOM 0 H TYR A 33 -2.482 4.192 2.510 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.533 6.237 4.423 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.463 6.174 2.109 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -3.764 7.305 3.413 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.942 9.011 3.991 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.803 6.643 0.446 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.352 10.594 2.994 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.210 8.227 -0.546 1.00 0.00 H new ATOM 0 HH TYR A 33 0.947 10.088 -0.293 1.00 0.00 H new ATOM 448 N ILE A 34 -3.561 6.190 5.977 1.00 0.00 N ATOM 449 CA ILE A 34 -4.518 5.935 7.057 1.00 0.00 C ATOM 450 C ILE A 34 -5.884 6.576 6.740 1.00 0.00 C ATOM 451 O ILE A 34 -5.953 7.741 6.335 1.00 0.00 O ATOM 452 CB ILE A 34 -3.953 6.414 8.440 1.00 0.00 C ATOM 453 CG1 ILE A 34 -4.814 5.876 9.602 1.00 0.00 C ATOM 454 CG2 ILE A 34 -3.823 7.945 8.512 1.00 0.00 C ATOM 455 CD1 ILE A 34 -4.044 5.630 10.889 1.00 0.00 C ATOM 0 H ILE A 34 -3.038 7.060 6.081 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.671 4.858 7.130 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.948 6.003 8.538 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.617 6.585 9.803 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.284 4.943 9.289 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.428 8.231 9.487 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.146 8.290 7.731 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.803 8.400 8.370 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.724 5.253 11.653 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.258 4.896 10.708 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.597 6.564 11.230 1.00 0.00 H new ATOM 467 N ILE A 35 -6.951 5.795 6.927 1.00 0.00 N ATOM 468 CA ILE A 35 -8.318 6.259 6.668 1.00 0.00 C ATOM 469 C ILE A 35 -9.234 5.988 7.864 1.00 0.00 C ATOM 470 O ILE A 35 -9.799 6.962 8.405 1.00 0.00 O ATOM 471 CB ILE A 35 -8.929 5.635 5.374 1.00 0.00 C ATOM 472 CG1 ILE A 35 -8.672 4.118 5.272 1.00 0.00 C ATOM 473 CG2 ILE A 35 -8.380 6.340 4.142 1.00 0.00 C ATOM 474 CD1 ILE A 35 -9.855 3.272 5.691 1.00 0.00 C ATOM 475 OXT ILE A 35 -9.369 4.811 8.253 1.00 0.00 O ATOM 0 H ILE A 35 -6.894 4.832 7.259 1.00 0.00 H new ATOM 0 HA ILE A 35 -8.248 7.336 6.512 1.00 0.00 H new ATOM 0 HB ILE A 35 -10.008 5.777 5.429 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.406 3.872 4.244 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.814 3.861 5.893 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.813 5.896 3.246 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.637 7.398 4.184 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.296 6.231 4.113 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -9.601 2.217 5.593 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -10.108 3.489 6.729 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -10.709 3.500 5.054 1.00 0.00 H new TER 487 ILE A 35