USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 199 hydrogens (0 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 Set 1.1: A 17 SER OG : rot -94:sc= 2.34 USER MOD Set 1.2: A 25 TYR OH : rot 110:sc= 1.17 USER MOD Single : A 1 VAL N :NH3+ 139:sc= -1.76! (180deg=-2.76!) USER MOD Single : A 3 HIS : no HD1:sc= -1.25 K(o=-1.2,f=-0.47) USER MOD Single : A 8 THR OG1 : rot 140:sc= 0.0544 USER MOD Single : A 14 THR OG1 : rot 43:sc= -0.346 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 122:sc= 2.19 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 9.273 6.045 1.020 1.00 0.00 N ATOM 2 CA VAL A 1 8.019 5.250 1.161 1.00 0.00 C ATOM 3 C VAL A 1 7.356 5.060 -0.207 1.00 0.00 C ATOM 4 O VAL A 1 7.481 5.886 -1.090 1.00 0.00 O ATOM 5 CB VAL A 1 7.124 6.083 2.077 1.00 0.00 C ATOM 6 CG1 VAL A 1 7.755 6.176 3.468 1.00 0.00 C ATOM 7 CG2 VAL A 1 6.969 7.489 1.493 1.00 0.00 C ATOM 0 H1 VAL A 1 9.343 6.725 1.804 1.00 0.00 H new ATOM 0 H2 VAL A 1 10.093 5.406 1.042 1.00 0.00 H new ATOM 0 H3 VAL A 1 9.259 6.559 0.116 1.00 0.00 H new ATOM 0 HA VAL A 1 8.204 4.255 1.565 1.00 0.00 H new ATOM 0 HB VAL A 1 6.146 5.609 2.156 1.00 0.00 H new ATOM 0 HG11 VAL A 1 7.114 6.771 4.119 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.866 5.175 3.885 1.00 0.00 H new ATOM 0 HG13 VAL A 1 8.734 6.649 3.392 1.00 0.00 H new ATOM 0 HG21 VAL A 1 6.331 8.085 2.145 1.00 0.00 H new ATOM 0 HG22 VAL A 1 7.949 7.960 1.414 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.517 7.424 0.503 1.00 0.00 H new ATOM 19 N ILE A 2 6.649 3.978 -0.388 1.00 0.00 N ATOM 20 CA ILE A 2 5.977 3.736 -1.698 1.00 0.00 C ATOM 21 C ILE A 2 4.634 4.470 -1.750 1.00 0.00 C ATOM 22 O ILE A 2 3.972 4.644 -0.745 1.00 0.00 O ATOM 23 CB ILE A 2 5.761 2.222 -1.755 1.00 0.00 C ATOM 24 CG1 ILE A 2 7.081 1.510 -1.451 1.00 0.00 C ATOM 25 CG2 ILE A 2 5.278 1.827 -3.152 1.00 0.00 C ATOM 26 CD1 ILE A 2 8.130 1.913 -2.490 1.00 0.00 C ATOM 0 H ILE A 2 6.507 3.251 0.313 1.00 0.00 H new ATOM 0 HA ILE A 2 6.569 4.098 -2.539 1.00 0.00 H new ATOM 0 HB ILE A 2 5.012 1.933 -1.018 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.426 1.772 -0.451 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.936 0.430 -1.466 1.00 0.00 H new ATOM 0 HG21 ILE A 2 5.124 0.749 -3.192 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.339 2.336 -3.370 1.00 0.00 H new ATOM 0 HG23 ILE A 2 6.026 2.115 -3.891 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.070 1.406 -2.273 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.785 1.629 -3.484 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.283 2.992 -2.453 1.00 0.00 H new ATOM 38 N HIS A 3 4.227 4.907 -2.912 1.00 0.00 N ATOM 39 CA HIS A 3 2.927 5.630 -3.022 1.00 0.00 C ATOM 40 C HIS A 3 1.971 4.871 -3.945 1.00 0.00 C ATOM 41 O HIS A 3 2.302 4.552 -5.070 1.00 0.00 O ATOM 42 CB HIS A 3 3.281 6.990 -3.624 1.00 0.00 C ATOM 43 CG HIS A 3 3.520 7.979 -2.517 1.00 0.00 C ATOM 44 ND1 HIS A 3 2.492 8.712 -1.944 1.00 0.00 N ATOM 45 CD2 HIS A 3 4.664 8.365 -1.865 1.00 0.00 C ATOM 46 CE1 HIS A 3 3.033 9.494 -0.991 1.00 0.00 C ATOM 47 NE2 HIS A 3 4.355 9.321 -0.902 1.00 0.00 N ATOM 0 H HIS A 3 4.737 4.795 -3.788 1.00 0.00 H new ATOM 0 HA HIS A 3 2.427 5.725 -2.058 1.00 0.00 H new ATOM 0 HB2 HIS A 3 4.171 6.904 -4.248 1.00 0.00 H new ATOM 0 HB3 HIS A 3 2.473 7.337 -4.268 1.00 0.00 H new ATOM 0 HD2 HIS A 3 5.654 7.985 -2.068 1.00 0.00 H new ATOM 0 HE1 HIS A 3 2.468 10.177 -0.374 1.00 0.00 H new ATOM 0 HE2 HIS A 3 4.999 9.789 -0.265 1.00 0.00 H new ATOM 55 N CYS A 4 0.790 4.578 -3.478 1.00 0.00 N ATOM 56 CA CYS A 4 -0.188 3.839 -4.329 1.00 0.00 C ATOM 57 C CYS A 4 -0.873 4.798 -5.304 1.00 0.00 C ATOM 58 O CYS A 4 -0.659 4.744 -6.499 1.00 0.00 O ATOM 59 CB CYS A 4 -1.203 3.259 -3.346 1.00 0.00 C ATOM 60 SG CYS A 4 -0.329 2.418 -2.004 1.00 0.00 S ATOM 0 H CYS A 4 0.458 4.818 -2.544 1.00 0.00 H new ATOM 0 HA CYS A 4 0.289 3.065 -4.930 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.831 4.054 -2.944 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.863 2.560 -3.859 1.00 0.00 H new ATOM 65 N ASP A 5 -1.696 5.678 -4.802 1.00 0.00 N ATOM 66 CA ASP A 5 -2.393 6.645 -5.698 1.00 0.00 C ATOM 67 C ASP A 5 -1.754 8.032 -5.577 1.00 0.00 C ATOM 68 O ASP A 5 -0.827 8.363 -6.289 1.00 0.00 O ATOM 69 CB ASP A 5 -3.837 6.675 -5.197 1.00 0.00 C ATOM 70 CG ASP A 5 -4.577 7.849 -5.841 1.00 0.00 C ATOM 71 OD1 ASP A 5 -4.705 7.849 -7.053 1.00 0.00 O ATOM 72 OD2 ASP A 5 -5.001 8.728 -5.110 1.00 0.00 O ATOM 0 H ASP A 5 -1.916 5.769 -3.810 1.00 0.00 H new ATOM 0 HA ASP A 5 -2.330 6.357 -6.747 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.337 5.738 -5.441 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.854 6.772 -4.111 1.00 0.00 H new ATOM 77 N ALA A 6 -2.241 8.843 -4.677 1.00 0.00 N ATOM 78 CA ALA A 6 -1.658 10.205 -4.508 1.00 0.00 C ATOM 79 C ALA A 6 -1.727 10.637 -3.039 1.00 0.00 C ATOM 80 O ALA A 6 -1.477 11.778 -2.706 1.00 0.00 O ATOM 81 CB ALA A 6 -2.526 11.116 -5.374 1.00 0.00 C ATOM 0 H ALA A 6 -3.016 8.622 -4.052 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.608 10.242 -4.799 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.161 12.141 -5.304 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.480 10.784 -6.411 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.558 11.074 -5.026 1.00 0.00 H new ATOM 87 N ALA A 7 -2.063 9.732 -2.157 1.00 0.00 N ATOM 88 CA ALA A 7 -2.146 10.094 -0.713 1.00 0.00 C ATOM 89 C ALA A 7 -1.581 8.965 0.151 1.00 0.00 C ATOM 90 O ALA A 7 -0.481 9.051 0.658 1.00 0.00 O ATOM 91 CB ALA A 7 -3.638 10.279 -0.439 1.00 0.00 C ATOM 0 H ALA A 7 -2.283 8.760 -2.375 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.571 10.990 -0.479 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.785 10.548 0.607 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.029 11.072 -1.076 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.165 9.349 -0.652 1.00 0.00 H new ATOM 97 N THR A 8 -2.326 7.908 0.323 1.00 0.00 N ATOM 98 CA THR A 8 -1.835 6.774 1.156 1.00 0.00 C ATOM 99 C THR A 8 -0.357 6.500 0.865 1.00 0.00 C ATOM 100 O THR A 8 0.114 6.691 -0.240 1.00 0.00 O ATOM 101 CB THR A 8 -2.692 5.579 0.742 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.057 5.971 0.693 1.00 0.00 O ATOM 103 CG2 THR A 8 -2.521 4.448 1.757 1.00 0.00 C ATOM 0 H THR A 8 -3.255 7.780 -0.078 1.00 0.00 H new ATOM 0 HA THR A 8 -1.913 6.983 2.223 1.00 0.00 H new ATOM 0 HB THR A 8 -2.377 5.231 -0.242 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.488 5.559 -0.084 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.133 3.597 1.460 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.474 4.147 1.793 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.834 4.793 2.742 1.00 0.00 H new ATOM 111 N ILE A 9 0.378 6.058 1.847 1.00 0.00 N ATOM 112 CA ILE A 9 1.827 5.777 1.628 1.00 0.00 C ATOM 113 C ILE A 9 2.187 4.397 2.188 1.00 0.00 C ATOM 114 O ILE A 9 1.406 3.774 2.879 1.00 0.00 O ATOM 115 CB ILE A 9 2.564 6.876 2.396 1.00 0.00 C ATOM 116 CG1 ILE A 9 1.892 8.228 2.132 1.00 0.00 C ATOM 117 CG2 ILE A 9 4.020 6.936 1.929 1.00 0.00 C ATOM 118 CD1 ILE A 9 2.485 9.282 3.069 1.00 0.00 C ATOM 0 H ILE A 9 0.039 5.879 2.792 1.00 0.00 H new ATOM 0 HA ILE A 9 2.092 5.771 0.571 1.00 0.00 H new ATOM 0 HB ILE A 9 2.530 6.655 3.463 1.00 0.00 H new ATOM 0 HG12 ILE A 9 2.041 8.524 1.094 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.816 8.149 2.290 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.546 7.719 2.476 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.502 5.976 2.116 1.00 0.00 H new ATOM 0 HG23 ILE A 9 4.051 7.156 0.862 1.00 0.00 H new ATOM 0 HD11 ILE A 9 2.008 10.244 2.882 1.00 0.00 H new ATOM 0 HD12 ILE A 9 2.313 8.987 4.104 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.557 9.367 2.889 1.00 0.00 H new ATOM 130 N CYS A 10 3.364 3.913 1.894 1.00 0.00 N ATOM 131 CA CYS A 10 3.769 2.574 2.411 1.00 0.00 C ATOM 132 C CYS A 10 5.272 2.552 2.713 1.00 0.00 C ATOM 133 O CYS A 10 6.052 3.192 2.037 1.00 0.00 O ATOM 134 CB CYS A 10 3.438 1.601 1.279 1.00 0.00 C ATOM 135 SG CYS A 10 1.645 1.374 1.184 1.00 0.00 S ATOM 0 H CYS A 10 4.061 4.386 1.319 1.00 0.00 H new ATOM 0 HA CYS A 10 3.256 2.317 3.338 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.817 1.985 0.332 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.928 0.643 1.453 1.00 0.00 H new ATOM 140 N PRO A 11 5.624 1.808 3.728 1.00 0.00 N ATOM 141 CA PRO A 11 7.045 1.697 4.133 1.00 0.00 C ATOM 142 C PRO A 11 7.824 0.842 3.127 1.00 0.00 C ATOM 143 O PRO A 11 7.300 0.429 2.112 1.00 0.00 O ATOM 144 CB PRO A 11 6.982 1.006 5.490 1.00 0.00 C ATOM 145 CG PRO A 11 5.686 0.253 5.483 1.00 0.00 C ATOM 146 CD PRO A 11 4.739 1.012 4.583 1.00 0.00 C ATOM 0 HA PRO A 11 7.552 2.661 4.173 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.828 0.333 5.630 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.013 1.731 6.304 1.00 0.00 H new ATOM 0 HG2 PRO A 11 5.833 -0.764 5.119 1.00 0.00 H new ATOM 0 HG3 PRO A 11 5.280 0.175 6.492 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.119 0.335 3.995 1.00 0.00 H new ATOM 0 HD3 PRO A 11 4.064 1.646 5.158 1.00 0.00 H new ATOM 154 N ASP A 12 9.072 0.571 3.404 1.00 0.00 N ATOM 155 CA ASP A 12 9.882 -0.258 2.465 1.00 0.00 C ATOM 156 C ASP A 12 9.657 -1.746 2.744 1.00 0.00 C ATOM 157 O ASP A 12 9.270 -2.133 3.829 1.00 0.00 O ATOM 158 CB ASP A 12 11.335 0.124 2.749 1.00 0.00 C ATOM 159 CG ASP A 12 11.452 1.644 2.857 1.00 0.00 C ATOM 160 OD1 ASP A 12 10.587 2.325 2.329 1.00 0.00 O ATOM 161 OD2 ASP A 12 12.405 2.104 3.465 1.00 0.00 O ATOM 0 H ASP A 12 9.565 0.888 4.239 1.00 0.00 H new ATOM 0 HA ASP A 12 9.610 -0.084 1.424 1.00 0.00 H new ATOM 0 HB2 ASP A 12 11.671 -0.344 3.675 1.00 0.00 H new ATOM 0 HB3 ASP A 12 11.981 -0.245 1.953 1.00 0.00 H new ATOM 166 N GLY A 13 9.896 -2.584 1.774 1.00 0.00 N ATOM 167 CA GLY A 13 9.695 -4.045 1.984 1.00 0.00 C ATOM 168 C GLY A 13 8.216 -4.390 1.802 1.00 0.00 C ATOM 169 O GLY A 13 7.805 -5.518 1.989 1.00 0.00 O ATOM 0 H GLY A 13 10.222 -2.320 0.844 1.00 0.00 H new ATOM 0 HA2 GLY A 13 10.301 -4.611 1.277 1.00 0.00 H new ATOM 0 HA3 GLY A 13 10.025 -4.328 2.984 1.00 0.00 H new ATOM 173 N THR A 14 7.411 -3.427 1.439 1.00 0.00 N ATOM 174 CA THR A 14 5.959 -3.703 1.244 1.00 0.00 C ATOM 175 C THR A 14 5.510 -3.222 -0.139 1.00 0.00 C ATOM 176 O THR A 14 6.239 -2.548 -0.840 1.00 0.00 O ATOM 177 CB THR A 14 5.253 -2.904 2.344 1.00 0.00 C ATOM 178 OG1 THR A 14 5.915 -1.660 2.521 1.00 0.00 O ATOM 179 CG2 THR A 14 5.290 -3.694 3.655 1.00 0.00 C ATOM 0 H THR A 14 7.696 -2.463 1.269 1.00 0.00 H new ATOM 0 HA THR A 14 5.730 -4.767 1.300 1.00 0.00 H new ATOM 0 HB THR A 14 4.216 -2.728 2.057 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.132 -1.277 1.645 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.788 -3.125 4.437 1.00 0.00 H new ATOM 0 HG22 THR A 14 4.783 -4.649 3.519 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.326 -3.871 3.944 1.00 0.00 H new ATOM 187 N THR A 15 4.316 -3.565 -0.538 1.00 0.00 N ATOM 188 CA THR A 15 3.822 -3.127 -1.876 1.00 0.00 C ATOM 189 C THR A 15 2.454 -2.454 -1.744 1.00 0.00 C ATOM 190 O THR A 15 1.720 -2.696 -0.807 1.00 0.00 O ATOM 191 CB THR A 15 3.705 -4.415 -2.691 1.00 0.00 C ATOM 192 OG1 THR A 15 3.289 -4.101 -4.014 1.00 0.00 O ATOM 193 CG2 THR A 15 2.676 -5.341 -2.039 1.00 0.00 C ATOM 0 H THR A 15 3.661 -4.129 0.003 1.00 0.00 H new ATOM 0 HA THR A 15 4.488 -2.402 -2.344 1.00 0.00 H new ATOM 0 HB THR A 15 4.673 -4.914 -2.722 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.215 -4.926 -4.538 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.593 -6.259 -2.620 1.00 0.00 H new ATOM 0 HG22 THR A 15 2.994 -5.581 -1.025 1.00 0.00 H new ATOM 0 HG23 THR A 15 1.707 -4.843 -2.007 1.00 0.00 H new ATOM 201 N CYS A 16 2.104 -1.613 -2.680 1.00 0.00 N ATOM 202 CA CYS A 16 0.781 -0.929 -2.608 1.00 0.00 C ATOM 203 C CYS A 16 -0.341 -1.914 -2.941 1.00 0.00 C ATOM 204 O CYS A 16 -0.306 -2.596 -3.947 1.00 0.00 O ATOM 205 CB CYS A 16 0.850 0.178 -3.660 1.00 0.00 C ATOM 206 SG CYS A 16 1.359 1.726 -2.871 1.00 0.00 S ATOM 0 H CYS A 16 2.676 -1.371 -3.489 1.00 0.00 H new ATOM 0 HA CYS A 16 0.574 -0.534 -1.613 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.557 -0.093 -4.444 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.122 0.303 -4.137 1.00 0.00 H new ATOM 211 N SER A 17 -1.336 -1.993 -2.105 1.00 0.00 N ATOM 212 CA SER A 17 -2.460 -2.934 -2.368 1.00 0.00 C ATOM 213 C SER A 17 -3.798 -2.258 -2.065 1.00 0.00 C ATOM 214 O SER A 17 -3.987 -1.677 -1.013 1.00 0.00 O ATOM 215 CB SER A 17 -2.223 -4.103 -1.413 1.00 0.00 C ATOM 216 OG SER A 17 -3.199 -5.109 -1.648 1.00 0.00 O ATOM 0 H SER A 17 -1.420 -1.446 -1.249 1.00 0.00 H new ATOM 0 HA SER A 17 -2.496 -3.256 -3.409 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.223 -4.510 -1.560 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.279 -3.760 -0.380 1.00 0.00 H new ATOM 0 HG SER A 17 -3.955 -4.980 -1.039 1.00 0.00 H new ATOM 222 N LEU A 18 -4.731 -2.329 -2.975 1.00 0.00 N ATOM 223 CA LEU A 18 -6.055 -1.692 -2.731 1.00 0.00 C ATOM 224 C LEU A 18 -7.104 -2.755 -2.417 1.00 0.00 C ATOM 225 O LEU A 18 -7.553 -3.474 -3.286 1.00 0.00 O ATOM 226 CB LEU A 18 -6.406 -0.975 -4.036 1.00 0.00 C ATOM 227 CG LEU A 18 -7.195 0.307 -3.729 1.00 0.00 C ATOM 228 CD1 LEU A 18 -8.020 0.698 -4.954 1.00 0.00 C ATOM 229 CD2 LEU A 18 -8.137 0.072 -2.541 1.00 0.00 C ATOM 0 H LEU A 18 -4.634 -2.800 -3.875 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.026 -1.007 -1.884 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.496 -0.731 -4.584 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -6.996 -1.632 -4.675 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.496 1.106 -3.481 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -8.581 1.607 -4.740 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.355 0.873 -5.800 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -8.713 -0.107 -5.198 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.692 0.986 -2.331 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.835 -0.729 -2.783 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.554 -0.208 -1.664 1.00 0.00 H new ATOM 241 N SER A 19 -7.503 -2.857 -1.183 1.00 0.00 N ATOM 242 CA SER A 19 -8.528 -3.869 -0.813 1.00 0.00 C ATOM 243 C SER A 19 -9.687 -3.839 -1.814 1.00 0.00 C ATOM 244 O SER A 19 -9.908 -2.845 -2.478 1.00 0.00 O ATOM 245 CB SER A 19 -9.006 -3.446 0.574 1.00 0.00 C ATOM 246 OG SER A 19 -10.335 -2.945 0.487 1.00 0.00 O ATOM 0 H SER A 19 -7.163 -2.282 -0.412 1.00 0.00 H new ATOM 0 HA SER A 19 -8.132 -4.885 -0.819 1.00 0.00 H new ATOM 0 HB2 SER A 19 -8.970 -4.295 1.257 1.00 0.00 H new ATOM 0 HB3 SER A 19 -8.344 -2.682 0.981 1.00 0.00 H new ATOM 0 HG SER A 19 -10.920 -3.466 1.075 1.00 0.00 H new ATOM 252 N PRO A 20 -10.397 -4.931 -1.876 1.00 0.00 N ATOM 253 CA PRO A 20 -11.549 -5.029 -2.797 1.00 0.00 C ATOM 254 C PRO A 20 -12.672 -4.108 -2.329 1.00 0.00 C ATOM 255 O PRO A 20 -13.619 -3.852 -3.044 1.00 0.00 O ATOM 256 CB PRO A 20 -11.965 -6.494 -2.705 1.00 0.00 C ATOM 257 CG PRO A 20 -11.448 -6.959 -1.378 1.00 0.00 C ATOM 258 CD PRO A 20 -10.203 -6.154 -1.094 1.00 0.00 C ATOM 0 HA PRO A 20 -11.313 -4.730 -3.818 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -13.048 -6.602 -2.767 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -11.539 -7.078 -3.521 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -12.193 -6.808 -0.597 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -11.223 -8.025 -1.402 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -10.099 -5.938 -0.031 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.303 -6.687 -1.400 1.00 0.00 H new ATOM 266 N TYR A 21 -12.561 -3.593 -1.137 1.00 0.00 N ATOM 267 CA TYR A 21 -13.608 -2.668 -0.624 1.00 0.00 C ATOM 268 C TYR A 21 -13.210 -1.222 -0.927 1.00 0.00 C ATOM 269 O TYR A 21 -13.980 -0.302 -0.736 1.00 0.00 O ATOM 270 CB TYR A 21 -13.650 -2.900 0.893 1.00 0.00 C ATOM 271 CG TYR A 21 -13.378 -4.355 1.205 1.00 0.00 C ATOM 272 CD1 TYR A 21 -14.166 -5.358 0.628 1.00 0.00 C ATOM 273 CD2 TYR A 21 -12.342 -4.698 2.080 1.00 0.00 C ATOM 274 CE1 TYR A 21 -13.917 -6.702 0.927 1.00 0.00 C ATOM 275 CE2 TYR A 21 -12.094 -6.041 2.380 1.00 0.00 C ATOM 276 CZ TYR A 21 -12.882 -7.044 1.806 1.00 0.00 C ATOM 277 OH TYR A 21 -12.637 -8.369 2.102 1.00 0.00 O ATOM 0 H TYR A 21 -11.789 -3.773 -0.495 1.00 0.00 H new ATOM 0 HA TYR A 21 -14.579 -2.847 -1.086 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -12.909 -2.270 1.386 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -14.625 -2.612 1.286 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -14.966 -5.094 -0.048 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -11.733 -3.925 2.524 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -14.523 -7.476 0.480 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -11.293 -6.304 3.055 1.00 0.00 H new ATOM 0 HH TYR A 21 -11.884 -8.431 2.727 1.00 0.00 H new ATOM 287 N GLY A 22 -12.005 -1.018 -1.393 1.00 0.00 N ATOM 288 CA GLY A 22 -11.548 0.366 -1.703 1.00 0.00 C ATOM 289 C GLY A 22 -10.664 0.875 -0.564 1.00 0.00 C ATOM 290 O GLY A 22 -10.465 2.062 -0.403 1.00 0.00 O ATOM 0 H GLY A 22 -11.319 -1.751 -1.572 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.993 0.376 -2.641 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.407 1.024 -1.833 1.00 0.00 H new ATOM 294 N VAL A 23 -10.130 -0.015 0.229 1.00 0.00 N ATOM 295 CA VAL A 23 -9.255 0.420 1.357 1.00 0.00 C ATOM 296 C VAL A 23 -7.784 0.377 0.930 1.00 0.00 C ATOM 297 O VAL A 23 -7.245 -0.670 0.629 1.00 0.00 O ATOM 298 CB VAL A 23 -9.518 -0.590 2.473 1.00 0.00 C ATOM 299 CG1 VAL A 23 -8.667 -0.235 3.692 1.00 0.00 C ATOM 300 CG2 VAL A 23 -11.000 -0.550 2.855 1.00 0.00 C ATOM 0 H VAL A 23 -10.261 -1.023 0.145 1.00 0.00 H new ATOM 0 HA VAL A 23 -9.465 1.442 1.674 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.258 -1.591 2.128 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.854 -0.955 4.489 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.612 -0.261 3.419 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.927 0.765 4.039 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -11.190 -1.270 3.651 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -11.260 0.451 3.201 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -11.607 -0.802 1.985 1.00 0.00 H new ATOM 310 N TRP A 24 -7.136 1.509 0.893 1.00 0.00 N ATOM 311 CA TRP A 24 -5.704 1.535 0.475 1.00 0.00 C ATOM 312 C TRP A 24 -4.803 1.064 1.619 1.00 0.00 C ATOM 313 O TRP A 24 -4.858 1.577 2.719 1.00 0.00 O ATOM 314 CB TRP A 24 -5.419 3.000 0.143 1.00 0.00 C ATOM 315 CG TRP A 24 -5.405 3.183 -1.341 1.00 0.00 C ATOM 316 CD1 TRP A 24 -5.983 4.213 -2.002 1.00 0.00 C ATOM 317 CD2 TRP A 24 -4.794 2.336 -2.356 1.00 0.00 C ATOM 318 NE1 TRP A 24 -5.765 4.051 -3.359 1.00 0.00 N ATOM 319 CE2 TRP A 24 -5.036 2.907 -3.626 1.00 0.00 C ATOM 320 CE3 TRP A 24 -4.060 1.136 -2.297 1.00 0.00 C ATOM 321 CZ2 TRP A 24 -4.569 2.315 -4.796 1.00 0.00 C ATOM 322 CZ3 TRP A 24 -3.586 0.535 -3.479 1.00 0.00 C ATOM 323 CH2 TRP A 24 -3.841 1.126 -4.724 1.00 0.00 C ATOM 0 H TRP A 24 -7.535 2.416 1.134 1.00 0.00 H new ATOM 0 HA TRP A 24 -5.511 0.875 -0.371 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -6.179 3.640 0.592 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -4.460 3.300 0.566 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -6.525 5.028 -1.545 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -6.101 4.696 -4.074 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -3.860 0.675 -1.341 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -4.769 2.773 -5.754 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -3.023 -0.385 -3.426 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -3.474 0.662 -5.628 1.00 0.00 H new ATOM 334 N TYR A 25 -3.963 0.097 1.364 1.00 0.00 N ATOM 335 CA TYR A 25 -3.048 -0.395 2.433 1.00 0.00 C ATOM 336 C TYR A 25 -1.799 -1.020 1.810 1.00 0.00 C ATOM 337 O TYR A 25 -1.714 -1.198 0.611 1.00 0.00 O ATOM 338 CB TYR A 25 -3.853 -1.447 3.201 1.00 0.00 C ATOM 339 CG TYR A 25 -3.939 -2.718 2.389 1.00 0.00 C ATOM 340 CD1 TYR A 25 -4.945 -2.871 1.429 1.00 0.00 C ATOM 341 CD2 TYR A 25 -3.014 -3.746 2.604 1.00 0.00 C ATOM 342 CE1 TYR A 25 -5.024 -4.053 0.681 1.00 0.00 C ATOM 343 CE2 TYR A 25 -3.094 -4.927 1.857 1.00 0.00 C ATOM 344 CZ TYR A 25 -4.098 -5.080 0.897 1.00 0.00 C ATOM 345 OH TYR A 25 -4.177 -6.246 0.162 1.00 0.00 O ATOM 0 H TYR A 25 -3.871 -0.373 0.463 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.709 0.409 3.087 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.380 -1.650 4.162 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.854 -1.070 3.411 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.660 -2.079 1.265 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.238 -3.628 3.346 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.799 -4.172 -0.062 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.380 -5.720 2.023 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.427 -6.288 -0.467 1.00 0.00 H new ATOM 355 N CYS A 26 -0.826 -1.348 2.612 1.00 0.00 N ATOM 356 CA CYS A 26 0.421 -1.956 2.060 1.00 0.00 C ATOM 357 C CYS A 26 0.468 -3.451 2.391 1.00 0.00 C ATOM 358 O CYS A 26 0.184 -3.859 3.501 1.00 0.00 O ATOM 359 CB CYS A 26 1.577 -1.216 2.753 1.00 0.00 C ATOM 360 SG CYS A 26 1.160 0.539 2.956 1.00 0.00 S ATOM 0 H CYS A 26 -0.838 -1.223 3.624 1.00 0.00 H new ATOM 0 HA CYS A 26 0.476 -1.865 0.975 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.776 -1.666 3.726 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.488 -1.316 2.164 1.00 0.00 H new ATOM 365 N SER A 27 0.825 -4.270 1.441 1.00 0.00 N ATOM 366 CA SER A 27 0.886 -5.738 1.706 1.00 0.00 C ATOM 367 C SER A 27 2.327 -6.241 1.584 1.00 0.00 C ATOM 368 O SER A 27 3.079 -5.778 0.749 1.00 0.00 O ATOM 369 CB SER A 27 0.010 -6.372 0.628 1.00 0.00 C ATOM 370 OG SER A 27 0.256 -7.772 0.581 1.00 0.00 O ATOM 0 H SER A 27 1.077 -3.989 0.494 1.00 0.00 H new ATOM 0 HA SER A 27 0.545 -5.988 2.711 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.042 -6.184 0.842 1.00 0.00 H new ATOM 0 HB3 SER A 27 0.224 -5.921 -0.341 1.00 0.00 H new ATOM 0 HG SER A 27 -0.307 -8.180 -0.109 1.00 0.00 H new ATOM 376 N PRO A 28 2.661 -7.179 2.428 1.00 0.00 N ATOM 377 CA PRO A 28 4.020 -7.757 2.419 1.00 0.00 C ATOM 378 C PRO A 28 4.199 -8.680 1.212 1.00 0.00 C ATOM 379 O PRO A 28 3.439 -9.604 1.008 1.00 0.00 O ATOM 380 CB PRO A 28 4.084 -8.552 3.716 1.00 0.00 C ATOM 381 CG PRO A 28 2.657 -8.881 4.042 1.00 0.00 C ATOM 382 CD PRO A 28 1.806 -7.780 3.455 1.00 0.00 C ATOM 0 HA PRO A 28 4.803 -7.002 2.348 1.00 0.00 H new ATOM 0 HB2 PRO A 28 4.680 -9.457 3.595 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.547 -7.970 4.513 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.379 -9.848 3.624 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.513 -8.947 5.120 1.00 0.00 H new ATOM 0 HD2 PRO A 28 0.884 -8.174 3.026 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.519 -7.050 4.212 1.00 0.00 H new ATOM 390 N PHE A 29 5.200 -8.438 0.414 1.00 0.00 N ATOM 391 CA PHE A 29 5.427 -9.306 -0.776 1.00 0.00 C ATOM 392 C PHE A 29 6.910 -9.666 -0.893 1.00 0.00 C ATOM 393 O PHE A 29 7.744 -9.143 -0.177 1.00 0.00 O ATOM 394 CB PHE A 29 4.979 -8.463 -1.972 1.00 0.00 C ATOM 395 CG PHE A 29 6.035 -7.429 -2.287 1.00 0.00 C ATOM 396 CD1 PHE A 29 6.177 -6.302 -1.469 1.00 0.00 C ATOM 397 CD2 PHE A 29 6.873 -7.600 -3.395 1.00 0.00 C ATOM 398 CE1 PHE A 29 7.157 -5.346 -1.758 1.00 0.00 C ATOM 399 CE2 PHE A 29 7.853 -6.645 -3.685 1.00 0.00 C ATOM 400 CZ PHE A 29 7.996 -5.517 -2.867 1.00 0.00 C ATOM 0 H PHE A 29 5.870 -7.678 0.533 1.00 0.00 H new ATOM 0 HA PHE A 29 4.879 -10.246 -0.714 1.00 0.00 H new ATOM 0 HB2 PHE A 29 4.812 -9.103 -2.839 1.00 0.00 H new ATOM 0 HB3 PHE A 29 4.031 -7.973 -1.750 1.00 0.00 H new ATOM 0 HD1 PHE A 29 5.530 -6.170 -0.614 1.00 0.00 H new ATOM 0 HD2 PHE A 29 6.763 -8.469 -4.026 1.00 0.00 H new ATOM 0 HE1 PHE A 29 7.267 -4.477 -1.127 1.00 0.00 H new ATOM 0 HE2 PHE A 29 8.500 -6.777 -4.540 1.00 0.00 H new ATOM 0 HZ PHE A 29 8.753 -4.780 -3.091 1.00 0.00 H new ATOM 410 N SER A 30 7.246 -10.547 -1.789 1.00 0.00 N ATOM 411 CA SER A 30 8.676 -10.935 -1.954 1.00 0.00 C ATOM 412 C SER A 30 9.050 -10.958 -3.437 1.00 0.00 C ATOM 413 O SER A 30 8.442 -11.720 -4.169 1.00 0.00 O ATOM 414 CB SER A 30 8.773 -12.337 -1.356 1.00 0.00 C ATOM 415 OG SER A 30 10.114 -12.801 -1.459 1.00 0.00 O ATOM 416 OXT SER A 30 9.937 -10.211 -3.816 1.00 0.00 O ATOM 0 H SER A 30 6.593 -11.017 -2.416 1.00 0.00 H new ATOM 0 HA SER A 30 9.354 -10.234 -1.467 1.00 0.00 H new ATOM 0 HB2 SER A 30 8.461 -12.322 -0.312 1.00 0.00 H new ATOM 0 HB3 SER A 30 8.100 -13.016 -1.880 1.00 0.00 H new ATOM 0 HG SER A 30 10.180 -13.700 -1.075 1.00 0.00 H new TER 422 SER A 30