USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=4 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 :FLIP amide:sc= -0.332 F(o=-1.3,f=-0.33) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0548 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 6.364 -13.828 4.595 1.00 0.00 N HETATM 2 CA PCA A 1 6.288 -12.598 3.810 1.00 0.00 C HETATM 3 CB PCA A 1 4.866 -12.696 3.229 1.00 0.00 C HETATM 4 CG PCA A 1 4.209 -13.901 3.687 1.00 0.00 C HETATM 5 CD PCA A 1 5.249 -14.595 4.568 1.00 0.00 C HETATM 6 OE PCA A 1 5.076 -15.668 5.147 1.00 0.00 O HETATM 7 C PCA A 1 6.454 -11.348 4.672 1.00 0.00 C HETATM 8 O PCA A 1 6.140 -11.364 5.866 1.00 0.00 O HETATM 0 H2 PCA A 1 6.246 -14.649 3.967 1.00 0.00 H new HETATM 0 HA PCA A 1 7.076 -12.508 3.062 1.00 0.00 H new HETATM 0 HB2 PCA A 1 4.285 -11.823 3.527 1.00 0.00 H new HETATM 0 HB3 PCA A 1 4.912 -12.692 2.140 1.00 0.00 H new HETATM 0 HG2 PCA A 1 3.304 -13.670 4.249 1.00 0.00 H new HETATM 0 HG3 PCA A 1 3.912 -14.534 2.850 1.00 0.00 H new ATOM 15 N ASP A 2 6.948 -10.275 4.050 1.00 0.00 N ATOM 16 CA ASP A 2 7.163 -9.004 4.735 1.00 0.00 C ATOM 17 C ASP A 2 6.302 -7.909 4.107 1.00 0.00 C ATOM 18 O ASP A 2 6.646 -7.342 3.061 1.00 0.00 O ATOM 19 CB ASP A 2 8.649 -8.615 4.702 1.00 0.00 C ATOM 20 CG ASP A 2 9.508 -9.510 5.577 1.00 0.00 C ATOM 21 OD1 ASP A 2 9.678 -9.187 6.771 1.00 0.00 O ATOM 22 OD2 ASP A 2 10.008 -10.535 5.066 1.00 0.00 O ATOM 0 H ASP A 2 7.208 -10.265 3.064 1.00 0.00 H new ATOM 0 HA ASP A 2 6.867 -9.119 5.778 1.00 0.00 H new ATOM 0 HB2 ASP A 2 9.010 -8.663 3.675 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.757 -7.581 5.030 1.00 0.00 H new ATOM 27 N CYS A 3 5.164 -7.640 4.751 1.00 0.00 N ATOM 28 CA CYS A 3 4.216 -6.623 4.292 1.00 0.00 C ATOM 29 C CYS A 3 4.612 -5.216 4.773 1.00 0.00 C ATOM 30 O CYS A 3 5.170 -5.070 5.864 1.00 0.00 O ATOM 31 CB CYS A 3 2.806 -6.962 4.776 1.00 0.00 C ATOM 32 SG CYS A 3 2.656 -7.119 6.583 1.00 0.00 S ATOM 0 H CYS A 3 4.874 -8.120 5.603 1.00 0.00 H new ATOM 0 HA CYS A 3 4.236 -6.621 3.202 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.120 -6.188 4.431 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.490 -7.897 4.314 1.00 0.00 H new ATOM 37 N PRO A 4 4.325 -4.159 3.955 1.00 0.00 N ATOM 38 CA PRO A 4 4.655 -2.752 4.292 1.00 0.00 C ATOM 39 C PRO A 4 3.814 -2.174 5.442 1.00 0.00 C ATOM 40 O PRO A 4 2.814 -2.772 5.855 1.00 0.00 O ATOM 41 CB PRO A 4 4.341 -2.007 2.985 1.00 0.00 C ATOM 42 CG PRO A 4 3.310 -2.837 2.306 1.00 0.00 C ATOM 43 CD PRO A 4 3.673 -4.256 2.623 1.00 0.00 C ATOM 0 HA PRO A 4 5.684 -2.660 4.640 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.970 -1.001 3.183 1.00 0.00 H new ATOM 0 HB3 PRO A 4 5.233 -1.902 2.367 1.00 0.00 H new ATOM 0 HG2 PRO A 4 2.310 -2.596 2.668 1.00 0.00 H new ATOM 0 HG3 PRO A 4 3.310 -2.662 1.230 1.00 0.00 H new ATOM 0 HD2 PRO A 4 2.793 -4.898 2.653 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.347 -4.674 1.876 1.00 0.00 H new ATOM 51 N GLY A 5 4.241 -1.007 5.943 1.00 0.00 N ATOM 52 CA GLY A 5 3.532 -0.327 7.019 1.00 0.00 C ATOM 53 C GLY A 5 2.906 0.973 6.545 1.00 0.00 C ATOM 54 O GLY A 5 2.679 1.148 5.346 1.00 0.00 O ATOM 0 H GLY A 5 5.075 -0.519 5.616 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.756 -0.982 7.414 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.222 -0.122 7.837 1.00 0.00 H new ATOM 58 N GLU A 6 2.638 1.892 7.484 1.00 0.00 N ATOM 59 CA GLU A 6 2.037 3.196 7.162 1.00 0.00 C ATOM 60 C GLU A 6 3.089 4.164 6.599 1.00 0.00 C ATOM 61 O GLU A 6 4.099 4.448 7.252 1.00 0.00 O ATOM 62 CB GLU A 6 1.365 3.792 8.412 1.00 0.00 C ATOM 63 CG GLU A 6 0.478 5.007 8.141 1.00 0.00 C ATOM 64 CD GLU A 6 -0.160 5.557 9.403 1.00 0.00 C ATOM 65 OE1 GLU A 6 -1.192 5.006 9.836 1.00 0.00 O ATOM 66 OE2 GLU A 6 0.376 6.540 9.957 1.00 0.00 O ATOM 0 H GLU A 6 2.829 1.756 8.477 1.00 0.00 H new ATOM 0 HA GLU A 6 1.278 3.045 6.394 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.763 3.018 8.888 1.00 0.00 H new ATOM 0 HB3 GLU A 6 2.140 4.076 9.124 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.073 5.789 7.669 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.304 4.731 7.434 1.00 0.00 H new ATOM 73 N GLY A 7 2.831 4.653 5.379 1.00 0.00 N ATOM 74 CA GLY A 7 3.743 5.587 4.725 1.00 0.00 C ATOM 75 C GLY A 7 4.774 4.897 3.842 1.00 0.00 C ATOM 76 O GLY A 7 5.896 5.391 3.697 1.00 0.00 O ATOM 0 H GLY A 7 2.003 4.417 4.832 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.165 6.286 4.120 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.259 6.174 5.485 1.00 0.00 H new ATOM 80 N GLU A 8 4.386 3.758 3.258 1.00 0.00 N ATOM 81 CA GLU A 8 5.267 2.986 2.381 1.00 0.00 C ATOM 82 C GLU A 8 4.554 2.659 1.063 1.00 0.00 C ATOM 83 O GLU A 8 3.333 2.807 0.958 1.00 0.00 O ATOM 84 CB GLU A 8 5.718 1.700 3.088 1.00 0.00 C ATOM 85 CG GLU A 8 7.107 1.226 2.682 1.00 0.00 C ATOM 86 CD GLU A 8 7.525 -0.039 3.404 1.00 0.00 C ATOM 87 OE1 GLU A 8 8.084 0.068 4.515 1.00 0.00 O ATOM 88 OE2 GLU A 8 7.294 -1.138 2.858 1.00 0.00 O ATOM 0 H GLU A 8 3.459 3.349 3.380 1.00 0.00 H new ATOM 0 HA GLU A 8 6.150 3.583 2.152 1.00 0.00 H new ATOM 0 HB2 GLU A 8 5.702 1.865 4.165 1.00 0.00 H new ATOM 0 HB3 GLU A 8 4.999 0.909 2.876 1.00 0.00 H new ATOM 0 HG2 GLU A 8 7.127 1.050 1.607 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.831 2.014 2.889 1.00 0.00 H new ATOM 95 N GLN A 9 5.328 2.205 0.065 1.00 0.00 N ATOM 96 CA GLN A 9 4.787 1.865 -1.255 1.00 0.00 C ATOM 97 C GLN A 9 4.131 0.479 -1.262 1.00 0.00 C ATOM 98 O GLN A 9 4.702 -0.495 -0.762 1.00 0.00 O ATOM 99 CB GLN A 9 5.900 1.929 -2.311 1.00 0.00 C ATOM 100 CG GLN A 9 5.394 2.067 -3.743 1.00 0.00 C ATOM 101 CD GLN A 9 6.519 2.124 -4.758 1.00 0.00 C ATOM 102 OE1 GLN A 9 6.962 1.096 -5.270 1.00 0.00 O ATOM 103 NE2 GLN A 9 6.987 3.331 -5.053 1.00 0.00 N ATOM 0 H GLN A 9 6.335 2.065 0.151 1.00 0.00 H new ATOM 0 HA GLN A 9 4.015 2.596 -1.496 1.00 0.00 H new ATOM 0 HB2 GLN A 9 6.552 2.773 -2.085 1.00 0.00 H new ATOM 0 HB3 GLN A 9 6.508 1.027 -2.237 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.742 1.225 -3.976 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.790 2.971 -3.825 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.589 4.156 -4.604 1.00 0.00 H new ATOM 0 HE22 GLN A 9 7.744 3.433 -5.729 1.00 0.00 H new ATOM 112 N CYS A 10 2.928 0.422 -1.838 1.00 0.00 N ATOM 113 CA CYS A 10 2.164 -0.819 -1.952 1.00 0.00 C ATOM 114 C CYS A 10 1.785 -1.074 -3.407 1.00 0.00 C ATOM 115 O CYS A 10 1.150 -0.228 -4.044 1.00 0.00 O ATOM 116 CB CYS A 10 0.905 -0.753 -1.080 1.00 0.00 C ATOM 117 SG CYS A 10 -0.034 0.803 -1.246 1.00 0.00 S ATOM 0 H CYS A 10 2.458 1.234 -2.237 1.00 0.00 H new ATOM 0 HA CYS A 10 2.786 -1.643 -1.603 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.253 -1.588 -1.338 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.191 -0.883 -0.036 1.00 0.00 H new ATOM 122 N ASP A 11 2.176 -2.242 -3.925 1.00 0.00 N ATOM 123 CA ASP A 11 1.884 -2.603 -5.317 1.00 0.00 C ATOM 124 C ASP A 11 0.717 -3.590 -5.408 1.00 0.00 C ATOM 125 O ASP A 11 0.424 -4.312 -4.450 1.00 0.00 O ATOM 126 CB ASP A 11 3.137 -3.161 -6.028 1.00 0.00 C ATOM 127 CG ASP A 11 3.822 -4.299 -5.285 1.00 0.00 C ATOM 128 OD1 ASP A 11 3.231 -5.396 -5.206 1.00 0.00 O ATOM 129 OD2 ASP A 11 4.951 -4.091 -4.794 1.00 0.00 O ATOM 0 H ASP A 11 2.693 -2.951 -3.405 1.00 0.00 H new ATOM 0 HA ASP A 11 1.586 -1.690 -5.833 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.852 -3.510 -7.021 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.853 -2.351 -6.168 1.00 0.00 H new ATOM 134 N VAL A 12 0.063 -3.603 -6.575 1.00 0.00 N ATOM 135 CA VAL A 12 -1.088 -4.483 -6.835 1.00 0.00 C ATOM 136 C VAL A 12 -0.654 -5.886 -7.312 1.00 0.00 C ATOM 137 O VAL A 12 -1.474 -6.656 -7.829 1.00 0.00 O ATOM 138 CB VAL A 12 -2.076 -3.851 -7.869 1.00 0.00 C ATOM 139 CG1 VAL A 12 -2.871 -2.721 -7.229 1.00 0.00 C ATOM 140 CG2 VAL A 12 -1.361 -3.343 -9.126 1.00 0.00 C ATOM 0 H VAL A 12 0.313 -3.007 -7.364 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.606 -4.595 -5.882 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.758 -4.643 -8.178 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.553 -2.294 -7.964 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.443 -3.110 -6.387 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.187 -1.949 -6.877 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.092 -2.914 -9.812 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.633 -2.581 -8.848 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.849 -4.173 -9.614 1.00 0.00 H new ATOM 150 N GLU A 13 0.630 -6.212 -7.114 1.00 0.00 N ATOM 151 CA GLU A 13 1.174 -7.507 -7.530 1.00 0.00 C ATOM 152 C GLU A 13 1.251 -8.492 -6.361 1.00 0.00 C ATOM 153 O GLU A 13 0.555 -9.512 -6.369 1.00 0.00 O ATOM 154 CB GLU A 13 2.559 -7.333 -8.176 1.00 0.00 C ATOM 155 CG GLU A 13 2.515 -6.721 -9.569 1.00 0.00 C ATOM 156 CD GLU A 13 3.895 -6.563 -10.178 1.00 0.00 C ATOM 157 OE1 GLU A 13 4.515 -5.498 -9.978 1.00 0.00 O ATOM 158 OE2 GLU A 13 4.356 -7.506 -10.857 1.00 0.00 O ATOM 0 H GLU A 13 1.310 -5.596 -6.668 1.00 0.00 H new ATOM 0 HA GLU A 13 0.491 -7.924 -8.270 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.173 -6.704 -7.532 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.048 -8.305 -8.232 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.904 -7.348 -10.219 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.030 -5.746 -9.519 1.00 0.00 H new ATOM 165 N PHE A 14 2.096 -8.190 -5.354 1.00 0.00 N ATOM 166 CA PHE A 14 2.266 -9.075 -4.192 1.00 0.00 C ATOM 167 C PHE A 14 2.656 -8.310 -2.915 1.00 0.00 C ATOM 168 O PHE A 14 2.847 -8.926 -1.859 1.00 0.00 O ATOM 169 CB PHE A 14 3.332 -10.144 -4.499 1.00 0.00 C ATOM 170 CG PHE A 14 3.085 -11.458 -3.815 1.00 0.00 C ATOM 171 CD1 PHE A 14 2.294 -12.425 -4.412 1.00 0.00 C ATOM 172 CD2 PHE A 14 3.645 -11.724 -2.575 1.00 0.00 C ATOM 173 CE1 PHE A 14 2.065 -13.635 -3.784 1.00 0.00 C ATOM 174 CE2 PHE A 14 3.419 -12.930 -1.942 1.00 0.00 C ATOM 175 CZ PHE A 14 2.628 -13.888 -2.547 1.00 0.00 C ATOM 0 H PHE A 14 2.666 -7.345 -5.325 1.00 0.00 H new ATOM 0 HA PHE A 14 1.301 -9.546 -4.006 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.371 -10.307 -5.576 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.309 -9.766 -4.199 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.851 -12.232 -5.378 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.265 -10.979 -2.099 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.447 -14.382 -4.259 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.860 -13.124 -0.975 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.450 -14.833 -2.054 1.00 0.00 H new ATOM 185 N ASN A 15 2.758 -6.976 -3.001 1.00 0.00 N ATOM 186 CA ASN A 15 3.139 -6.165 -1.841 1.00 0.00 C ATOM 187 C ASN A 15 2.026 -5.164 -1.444 1.00 0.00 C ATOM 188 O ASN A 15 2.141 -3.958 -1.712 1.00 0.00 O ATOM 189 CB ASN A 15 4.466 -5.441 -2.120 1.00 0.00 C ATOM 190 CG ASN A 15 5.234 -5.111 -0.852 1.00 0.00 C ATOM 191 OD1 ASN A 15 4.977 -3.934 -0.293 1.00 0.00 O flip ATOM 192 ND2 ASN A 15 6.048 -5.905 -0.381 1.00 0.00 N flip ATOM 0 H ASN A 15 2.584 -6.443 -3.853 1.00 0.00 H new ATOM 0 HA ASN A 15 3.276 -6.834 -0.991 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.087 -6.065 -2.763 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.264 -4.520 -2.667 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.215 -6.799 -0.843 1.00 0.00 H new ATOM 0 HD22 ASN A 15 6.556 -5.669 0.472 1.00 0.00 H new ATOM 199 N PRO A 16 0.908 -5.654 -0.824 1.00 0.00 N ATOM 200 CA PRO A 16 -0.194 -4.803 -0.361 1.00 0.00 C ATOM 201 C PRO A 16 -0.027 -4.401 1.113 1.00 0.00 C ATOM 202 O PRO A 16 0.840 -4.941 1.805 1.00 0.00 O ATOM 203 CB PRO A 16 -1.426 -5.712 -0.536 1.00 0.00 C ATOM 204 CG PRO A 16 -0.908 -7.109 -0.767 1.00 0.00 C ATOM 205 CD PRO A 16 0.587 -7.073 -0.569 1.00 0.00 C ATOM 0 HA PRO A 16 -0.256 -3.863 -0.909 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.061 -5.677 0.349 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.034 -5.381 -1.378 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.371 -7.810 -0.072 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.154 -7.448 -1.773 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.871 -7.379 0.438 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.104 -7.737 -1.261 1.00 0.00 H new ATOM 213 N CYS A 17 -0.862 -3.465 1.590 1.00 0.00 N ATOM 214 CA CYS A 17 -0.800 -3.012 2.988 1.00 0.00 C ATOM 215 C CYS A 17 -1.539 -3.999 3.905 1.00 0.00 C ATOM 216 O CYS A 17 -2.741 -4.228 3.739 1.00 0.00 O ATOM 217 CB CYS A 17 -1.403 -1.607 3.133 1.00 0.00 C ATOM 218 SG CYS A 17 -0.842 -0.401 1.880 1.00 0.00 S ATOM 0 H CYS A 17 -1.584 -3.009 1.032 1.00 0.00 H new ATOM 0 HA CYS A 17 0.248 -2.971 3.285 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.489 -1.686 3.081 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.158 -1.222 4.123 1.00 0.00 H new ATOM 223 N CYS A 18 -0.804 -4.582 4.865 1.00 0.00 N ATOM 224 CA CYS A 18 -1.375 -5.558 5.806 1.00 0.00 C ATOM 225 C CYS A 18 -2.055 -4.901 7.032 1.00 0.00 C ATOM 226 O CYS A 18 -3.077 -5.423 7.486 1.00 0.00 O ATOM 227 CB CYS A 18 -0.312 -6.565 6.264 1.00 0.00 C ATOM 228 SG CYS A 18 1.158 -5.831 7.054 1.00 0.00 S ATOM 0 H CYS A 18 0.188 -4.394 5.010 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.157 -6.083 5.257 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.772 -7.262 6.964 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.011 -7.147 5.401 1.00 0.00 H new ATOM 233 N PRO A 19 -1.532 -3.761 7.604 1.00 0.00 N ATOM 234 CA PRO A 19 -2.161 -3.107 8.767 1.00 0.00 C ATOM 235 C PRO A 19 -3.369 -2.232 8.344 1.00 0.00 C ATOM 236 O PRO A 19 -3.682 -2.196 7.152 1.00 0.00 O ATOM 237 CB PRO A 19 -1.015 -2.253 9.363 1.00 0.00 C ATOM 238 CG PRO A 19 0.185 -2.478 8.497 1.00 0.00 C ATOM 239 CD PRO A 19 -0.325 -3.013 7.193 1.00 0.00 C ATOM 0 HA PRO A 19 -2.571 -3.819 9.483 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.287 -1.198 9.380 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.809 -2.546 10.393 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.735 -1.549 8.347 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.873 -3.183 8.963 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.563 -2.213 6.491 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.406 -3.658 6.705 1.00 0.00 H new ATOM 247 N PRO A 20 -4.092 -1.535 9.292 1.00 0.00 N ATOM 248 CA PRO A 20 -5.261 -0.684 8.942 1.00 0.00 C ATOM 249 C PRO A 20 -4.907 0.543 8.069 1.00 0.00 C ATOM 250 O PRO A 20 -5.090 1.697 8.477 1.00 0.00 O ATOM 251 CB PRO A 20 -5.815 -0.247 10.313 1.00 0.00 C ATOM 252 CG PRO A 20 -5.226 -1.189 11.301 1.00 0.00 C ATOM 253 CD PRO A 20 -3.875 -1.543 10.760 1.00 0.00 C ATOM 0 HA PRO A 20 -5.976 -1.235 8.331 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.536 0.782 10.538 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.904 -0.293 10.328 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.146 -0.727 12.285 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.848 -2.077 11.416 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -3.117 -0.819 11.060 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.541 -2.519 11.114 1.00 0.00 H new ATOM 261 N LEU A 21 -4.403 0.265 6.860 1.00 0.00 N ATOM 262 CA LEU A 21 -4.032 1.302 5.893 1.00 0.00 C ATOM 263 C LEU A 21 -4.548 0.938 4.503 1.00 0.00 C ATOM 264 O LEU A 21 -4.818 -0.232 4.215 1.00 0.00 O ATOM 265 CB LEU A 21 -2.500 1.506 5.835 1.00 0.00 C ATOM 266 CG LEU A 21 -1.785 2.053 7.098 1.00 0.00 C ATOM 267 CD1 LEU A 21 -2.529 3.222 7.741 1.00 0.00 C ATOM 268 CD2 LEU A 21 -1.542 0.945 8.110 1.00 0.00 C ATOM 0 H LEU A 21 -4.242 -0.685 6.526 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.490 2.235 6.223 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.046 0.547 5.584 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.286 2.186 5.010 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.822 2.440 6.765 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.982 3.562 8.620 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.610 4.040 7.025 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.527 2.899 8.038 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.039 1.356 8.986 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.496 0.510 8.409 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.916 0.173 7.661 1.00 0.00 H new ATOM 280 N THR A 22 -4.677 1.955 3.649 1.00 0.00 N ATOM 281 CA THR A 22 -5.157 1.776 2.280 1.00 0.00 C ATOM 282 C THR A 22 -4.047 2.088 1.269 1.00 0.00 C ATOM 283 O THR A 22 -3.080 2.779 1.598 1.00 0.00 O ATOM 284 CB THR A 22 -6.420 2.646 2.000 1.00 0.00 C ATOM 285 OG1 THR A 22 -6.839 2.503 0.636 1.00 0.00 O ATOM 286 CG2 THR A 22 -6.188 4.123 2.310 1.00 0.00 C ATOM 0 H THR A 22 -4.452 2.921 3.887 1.00 0.00 H new ATOM 0 HA THR A 22 -5.443 0.731 2.164 1.00 0.00 H new ATOM 0 HB THR A 22 -7.204 2.284 2.665 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.634 3.054 0.478 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.097 4.686 2.099 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.927 4.237 3.362 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.374 4.501 1.691 1.00 0.00 H new ATOM 294 N CYS A 23 -4.200 1.578 0.048 1.00 0.00 N ATOM 295 CA CYS A 23 -3.215 1.795 -1.008 1.00 0.00 C ATOM 296 C CYS A 23 -3.651 2.931 -1.939 1.00 0.00 C ATOM 297 O CYS A 23 -4.558 2.766 -2.763 1.00 0.00 O ATOM 298 CB CYS A 23 -3.005 0.499 -1.795 1.00 0.00 C ATOM 299 SG CYS A 23 -1.415 0.406 -2.683 1.00 0.00 S ATOM 0 H CYS A 23 -4.999 1.010 -0.234 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.270 2.087 -0.550 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.073 -0.344 -1.108 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.816 0.390 -2.515 1.00 0.00 H new ATOM 304 N ILE A 24 -3.006 4.093 -1.778 1.00 0.00 N ATOM 305 CA ILE A 24 -3.301 5.274 -2.589 1.00 0.00 C ATOM 306 C ILE A 24 -2.001 5.841 -3.185 1.00 0.00 C ATOM 307 O ILE A 24 -1.045 6.086 -2.443 1.00 0.00 O ATOM 308 CB ILE A 24 -4.030 6.395 -1.782 1.00 0.00 C ATOM 309 CG1 ILE A 24 -5.194 5.809 -0.962 1.00 0.00 C ATOM 310 CG2 ILE A 24 -4.537 7.498 -2.725 1.00 0.00 C ATOM 311 CD1 ILE A 24 -5.765 6.748 0.087 1.00 0.00 C ATOM 0 H ILE A 24 -2.271 4.238 -1.086 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.974 4.950 -3.383 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.313 6.836 -1.090 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -5.993 5.520 -1.645 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.852 4.899 -0.469 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -5.042 8.270 -2.144 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.693 7.938 -3.257 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.236 7.070 -3.444 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -6.579 6.252 0.615 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.984 7.019 0.797 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -6.142 7.648 -0.398 1.00 0.00 H new ATOM 323 N PRO A 25 -1.947 6.067 -4.533 1.00 0.00 N ATOM 324 CA PRO A 25 -3.066 5.795 -5.471 1.00 0.00 C ATOM 325 C PRO A 25 -3.355 4.294 -5.672 1.00 0.00 C ATOM 326 O PRO A 25 -4.506 3.863 -5.542 1.00 0.00 O ATOM 327 CB PRO A 25 -2.596 6.446 -6.781 1.00 0.00 C ATOM 328 CG PRO A 25 -1.108 6.481 -6.686 1.00 0.00 C ATOM 329 CD PRO A 25 -0.794 6.681 -5.229 1.00 0.00 C ATOM 0 HA PRO A 25 -4.008 6.191 -5.091 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -2.922 5.870 -7.647 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -3.008 7.449 -6.892 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -0.671 5.554 -7.056 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -0.697 7.290 -7.289 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.144 6.199 -4.952 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -0.694 7.738 -4.982 1.00 0.00 H new ATOM 337 N GLY A 26 -2.309 3.511 -5.985 1.00 0.00 N ATOM 338 CA GLY A 26 -2.464 2.073 -6.187 1.00 0.00 C ATOM 339 C GLY A 26 -2.926 1.710 -7.589 1.00 0.00 C ATOM 340 O GLY A 26 -3.671 0.742 -7.764 1.00 0.00 O ATOM 0 H GLY A 26 -1.355 3.853 -6.102 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.513 1.580 -5.986 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.182 1.687 -5.464 1.00 0.00 H new ATOM 344 N ASP A 27 -2.482 2.491 -8.585 1.00 0.00 N ATOM 345 CA ASP A 27 -2.859 2.254 -9.984 1.00 0.00 C ATOM 346 C ASP A 27 -1.665 2.483 -10.938 1.00 0.00 C ATOM 347 O ASP A 27 -1.546 3.565 -11.531 1.00 0.00 O ATOM 348 CB ASP A 27 -4.045 3.151 -10.382 1.00 0.00 C ATOM 349 CG ASP A 27 -5.337 2.755 -9.691 1.00 0.00 C ATOM 350 OD1 ASP A 27 -5.607 3.280 -8.591 1.00 0.00 O ATOM 351 OD2 ASP A 27 -6.078 1.920 -10.252 1.00 0.00 O ATOM 0 H ASP A 27 -1.863 3.290 -8.447 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.162 1.211 -10.074 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.810 4.187 -10.138 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.186 3.102 -11.462 1.00 0.00 H new ATOM 356 N PRO A 28 -0.737 1.486 -11.095 1.00 0.00 N ATOM 357 CA PRO A 28 -0.768 0.174 -10.409 1.00 0.00 C ATOM 358 C PRO A 28 -0.179 0.230 -8.994 1.00 0.00 C ATOM 359 O PRO A 28 -0.637 -0.484 -8.097 1.00 0.00 O ATOM 360 CB PRO A 28 0.105 -0.727 -11.302 1.00 0.00 C ATOM 361 CG PRO A 28 0.599 0.132 -12.430 1.00 0.00 C ATOM 362 CD PRO A 28 0.423 1.561 -11.997 1.00 0.00 C ATOM 0 HA PRO A 28 -1.791 -0.181 -10.282 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.940 -1.140 -10.736 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.471 -1.571 -11.682 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.646 -0.080 -12.647 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.037 -0.067 -13.343 1.00 0.00 H new ATOM 0 HD2 PRO A 28 1.308 1.941 -11.487 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.235 2.220 -12.844 1.00 0.00 H new ATOM 370 N TYR A 29 0.839 1.085 -8.813 1.00 0.00 N ATOM 371 CA TYR A 29 1.517 1.249 -7.521 1.00 0.00 C ATOM 372 C TYR A 29 0.818 2.299 -6.662 1.00 0.00 C ATOM 373 O TYR A 29 0.159 3.206 -7.183 1.00 0.00 O ATOM 374 CB TYR A 29 2.982 1.651 -7.731 1.00 0.00 C ATOM 375 CG TYR A 29 3.813 0.616 -8.464 1.00 0.00 C ATOM 376 CD1 TYR A 29 3.807 0.544 -9.852 1.00 0.00 C ATOM 377 CD2 TYR A 29 4.600 -0.291 -7.765 1.00 0.00 C ATOM 378 CE1 TYR A 29 4.561 -0.398 -10.523 1.00 0.00 C ATOM 379 CE2 TYR A 29 5.358 -1.238 -8.429 1.00 0.00 C ATOM 380 CZ TYR A 29 5.335 -1.288 -9.806 1.00 0.00 C ATOM 381 OH TYR A 29 6.088 -2.229 -10.471 1.00 0.00 O ATOM 0 H TYR A 29 1.213 1.678 -9.554 1.00 0.00 H new ATOM 0 HA TYR A 29 1.476 0.291 -7.002 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.014 2.587 -8.289 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.437 1.844 -6.759 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.201 1.238 -10.416 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.620 -0.256 -6.686 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.545 -0.438 -11.602 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.965 -1.935 -7.871 1.00 0.00 H new ATOM 0 HH TYR A 29 6.576 -2.777 -9.821 1.00 0.00 H new ATOM 391 N GLY A 30 0.964 2.159 -5.343 1.00 0.00 N ATOM 392 CA GLY A 30 0.350 3.092 -4.418 1.00 0.00 C ATOM 393 C GLY A 30 1.122 3.229 -3.120 1.00 0.00 C ATOM 394 O GLY A 30 2.271 2.789 -3.024 1.00 0.00 O ATOM 0 H GLY A 30 1.499 1.412 -4.901 1.00 0.00 H new ATOM 0 HA2 GLY A 30 0.272 4.070 -4.894 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.666 2.763 -4.198 1.00 0.00 H new ATOM 398 N ILE A 31 0.484 3.853 -2.123 1.00 0.00 N ATOM 399 CA ILE A 31 1.090 4.065 -0.802 1.00 0.00 C ATOM 400 C ILE A 31 0.083 3.672 0.289 1.00 0.00 C ATOM 401 O ILE A 31 -1.128 3.719 0.066 1.00 0.00 O ATOM 402 CB ILE A 31 1.534 5.557 -0.589 1.00 0.00 C ATOM 403 CG1 ILE A 31 2.225 6.170 -1.847 1.00 0.00 C ATOM 404 CG2 ILE A 31 2.433 5.711 0.648 1.00 0.00 C ATOM 405 CD1 ILE A 31 3.521 5.497 -2.301 1.00 0.00 C ATOM 0 H ILE A 31 -0.462 4.224 -2.208 1.00 0.00 H new ATOM 0 HA ILE A 31 1.982 3.441 -0.741 1.00 0.00 H new ATOM 0 HB ILE A 31 0.616 6.120 -0.420 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.516 6.142 -2.675 1.00 0.00 H new ATOM 0 HG13 ILE A 31 2.437 7.220 -1.644 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.719 6.757 0.762 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.890 5.385 1.535 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.328 5.101 0.526 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.908 6.009 -3.182 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.258 5.548 -1.499 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.323 4.454 -2.546 1.00 0.00 H new ATOM 417 N CYS A 32 0.592 3.293 1.467 1.00 0.00 N ATOM 418 CA CYS A 32 -0.260 2.900 2.593 1.00 0.00 C ATOM 419 C CYS A 32 -0.660 4.129 3.422 1.00 0.00 C ATOM 420 O CYS A 32 0.124 4.624 4.243 1.00 0.00 O ATOM 421 CB CYS A 32 0.453 1.865 3.473 1.00 0.00 C ATOM 422 SG CYS A 32 0.910 0.317 2.617 1.00 0.00 S ATOM 0 H CYS A 32 1.592 3.250 1.664 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.167 2.445 2.194 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.356 2.317 3.883 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.192 1.620 4.317 1.00 0.00 H new ATOM 427 N TYR A 33 -1.881 4.631 3.176 1.00 0.00 N ATOM 428 CA TYR A 33 -2.394 5.802 3.883 1.00 0.00 C ATOM 429 C TYR A 33 -3.470 5.414 4.895 1.00 0.00 C ATOM 430 O TYR A 33 -4.124 4.379 4.750 1.00 0.00 O ATOM 431 CB TYR A 33 -2.960 6.808 2.877 1.00 0.00 C ATOM 432 CG TYR A 33 -1.924 7.749 2.290 1.00 0.00 C ATOM 433 CD1 TYR A 33 -1.454 8.838 3.019 1.00 0.00 C ATOM 434 CD2 TYR A 33 -1.425 7.559 1.004 1.00 0.00 C ATOM 435 CE1 TYR A 33 -0.520 9.705 2.485 1.00 0.00 C ATOM 436 CE2 TYR A 33 -0.490 8.422 0.466 1.00 0.00 C ATOM 437 CZ TYR A 33 -0.041 9.493 1.209 1.00 0.00 C ATOM 438 OH TYR A 33 0.890 10.354 0.675 1.00 0.00 O ATOM 0 H TYR A 33 -2.527 4.239 2.491 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.568 6.257 4.429 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.440 6.262 2.065 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -3.735 7.398 3.367 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.826 9.008 4.019 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.775 6.723 0.417 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.166 10.545 3.064 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.112 8.258 -0.532 1.00 0.00 H new ATOM 0 HH TYR A 33 1.123 10.063 -0.231 1.00 0.00 H new ATOM 448 N ILE A 34 -3.643 6.259 5.920 1.00 0.00 N ATOM 449 CA ILE A 34 -4.637 6.023 6.970 1.00 0.00 C ATOM 450 C ILE A 34 -5.973 6.708 6.622 1.00 0.00 C ATOM 451 O ILE A 34 -5.995 7.878 6.225 1.00 0.00 O ATOM 452 CB ILE A 34 -4.097 6.472 8.374 1.00 0.00 C ATOM 453 CG1 ILE A 34 -5.007 5.950 9.506 1.00 0.00 C ATOM 454 CG2 ILE A 34 -3.923 7.997 8.464 1.00 0.00 C ATOM 455 CD1 ILE A 34 -4.280 5.667 10.810 1.00 0.00 C ATOM 0 H ILE A 34 -3.103 7.116 6.043 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.824 4.951 7.028 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.109 6.029 8.497 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.792 6.683 9.693 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.497 5.036 9.171 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.548 8.263 9.452 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.214 8.328 7.705 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.884 8.483 8.298 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.991 5.304 11.552 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.513 4.911 10.642 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.813 6.583 11.172 1.00 0.00 H new ATOM 467 N ILE A 35 -7.068 5.957 6.771 1.00 0.00 N ATOM 468 CA ILE A 35 -8.412 6.466 6.476 1.00 0.00 C ATOM 469 C ILE A 35 -9.367 6.227 7.649 1.00 0.00 C ATOM 470 O ILE A 35 -9.548 5.055 8.037 1.00 0.00 O ATOM 471 CB ILE A 35 -9.009 5.860 5.168 1.00 0.00 C ATOM 472 CG1 ILE A 35 -8.801 4.336 5.073 1.00 0.00 C ATOM 473 CG2 ILE A 35 -8.407 6.545 3.950 1.00 0.00 C ATOM 474 CD1 ILE A 35 -10.020 3.529 5.467 1.00 0.00 C ATOM 475 OXT ILE A 35 -9.923 7.218 8.167 1.00 0.00 O ATOM 0 H ILE A 35 -7.050 4.990 7.096 1.00 0.00 H new ATOM 0 HA ILE A 35 -8.303 7.539 6.321 1.00 0.00 H new ATOM 0 HB ILE A 35 -10.084 6.037 5.196 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.521 4.080 4.051 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.966 4.052 5.713 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.831 6.114 3.043 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.631 7.611 3.984 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.326 6.402 3.949 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -9.798 2.466 5.375 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -10.288 3.756 6.499 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -10.853 3.784 4.811 1.00 0.00 H new TER 487 ILE A 35