USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 215 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 Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -20:sc= 0.416 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.038 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 37:sc= 0.408 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.895 9.340 -17.806 1.00 0.00 N ATOM 2 CA SER A 1 26.193 10.591 -17.084 1.00 0.00 C ATOM 3 C SER A 1 27.581 11.112 -17.513 1.00 0.00 C ATOM 4 O SER A 1 28.563 10.359 -17.473 1.00 0.00 O ATOM 5 CB SER A 1 26.167 10.333 -15.574 1.00 0.00 C ATOM 6 OG SER A 1 24.869 9.923 -15.162 1.00 0.00 O ATOM 0 H1 SER A 1 24.960 8.987 -17.518 1.00 0.00 H new ATOM 0 H2 SER A 1 25.896 9.521 -18.830 1.00 0.00 H new ATOM 0 H3 SER A 1 26.618 8.628 -17.580 1.00 0.00 H new ATOM 0 HA SER A 1 25.441 11.342 -17.325 1.00 0.00 H new ATOM 0 HB2 SER A 1 26.896 9.564 -15.318 1.00 0.00 H new ATOM 0 HB3 SER A 1 26.456 11.238 -15.039 1.00 0.00 H new ATOM 0 HG SER A 1 24.869 9.760 -14.196 1.00 0.00 H new ATOM 14 N LYS A 2 27.639 12.404 -17.904 1.00 0.00 N ATOM 15 CA LYS A 2 28.889 13.095 -18.342 1.00 0.00 C ATOM 16 C LYS A 2 28.878 14.538 -17.777 1.00 0.00 C ATOM 17 O LYS A 2 27.926 15.275 -18.057 1.00 0.00 O ATOM 18 CB LYS A 2 29.163 13.043 -19.877 1.00 0.00 C ATOM 19 CG LYS A 2 28.139 13.609 -20.907 1.00 0.00 C ATOM 20 CD LYS A 2 28.580 13.466 -22.379 1.00 0.00 C ATOM 21 CE LYS A 2 27.561 14.027 -23.383 1.00 0.00 C ATOM 22 NZ LYS A 2 28.050 13.855 -24.760 1.00 0.00 N ATOM 0 H LYS A 2 26.818 13.008 -17.928 1.00 0.00 H new ATOM 0 HA LYS A 2 29.734 12.544 -17.929 1.00 0.00 H new ATOM 0 HB2 LYS A 2 30.105 13.564 -20.048 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.326 11.996 -20.134 1.00 0.00 H new ATOM 0 HG2 LYS A 2 27.186 13.098 -20.773 1.00 0.00 H new ATOM 0 HG3 LYS A 2 27.968 14.664 -20.691 1.00 0.00 H new ATOM 0 HD2 LYS A 2 29.532 13.978 -22.516 1.00 0.00 H new ATOM 0 HD3 LYS A 2 28.751 12.412 -22.598 1.00 0.00 H new ATOM 0 HE2 LYS A 2 26.605 13.518 -23.264 1.00 0.00 H new ATOM 0 HE3 LYS A 2 27.386 15.084 -23.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 27.351 14.239 -25.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 28.951 14.361 -24.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 28.194 12.843 -24.953 1.00 0.00 H new ATOM 36 N TYR A 3 29.936 14.917 -17.022 1.00 0.00 N ATOM 37 CA TYR A 3 30.067 16.250 -16.386 1.00 0.00 C ATOM 38 C TYR A 3 30.672 17.247 -17.402 1.00 0.00 C ATOM 39 O TYR A 3 31.777 16.990 -17.894 1.00 0.00 O ATOM 40 CB TYR A 3 30.928 16.148 -15.089 1.00 0.00 C ATOM 41 CG TYR A 3 32.480 15.941 -15.177 1.00 0.00 C ATOM 42 CD1 TYR A 3 33.035 14.803 -15.756 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.344 16.934 -14.719 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.405 14.665 -15.873 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.713 16.774 -14.810 1.00 0.00 C ATOM 46 CZ TYR A 3 35.244 15.645 -15.391 1.00 0.00 C ATOM 47 OH TYR A 3 36.602 15.500 -15.498 1.00 0.00 O ATOM 0 H TYR A 3 30.728 14.302 -16.836 1.00 0.00 H new ATOM 0 HA TYR A 3 29.084 16.618 -16.093 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.757 17.060 -14.517 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.526 15.323 -14.501 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.387 14.019 -16.118 1.00 0.00 H new ATOM 0 HD2 TYR A 3 32.939 17.838 -14.289 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.819 13.786 -16.344 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.370 17.539 -14.423 1.00 0.00 H new ATOM 0 HH TYR A 3 37.046 16.282 -15.109 1.00 0.00 H new ATOM 57 N GLU A 4 29.970 18.359 -17.647 1.00 0.00 N ATOM 58 CA GLU A 4 30.505 19.509 -18.420 1.00 0.00 C ATOM 59 C GLU A 4 30.681 20.584 -17.311 1.00 0.00 C ATOM 60 O GLU A 4 29.695 21.240 -16.961 1.00 0.00 O ATOM 61 CB GLU A 4 29.595 19.727 -19.677 1.00 0.00 C ATOM 62 CG GLU A 4 29.452 21.145 -20.268 1.00 0.00 C ATOM 63 CD GLU A 4 28.550 21.220 -21.498 1.00 0.00 C ATOM 64 OE1 GLU A 4 27.361 20.839 -21.413 1.00 0.00 O ATOM 65 OE2 GLU A 4 29.023 21.688 -22.555 1.00 0.00 O ATOM 0 H GLU A 4 29.014 18.497 -17.319 1.00 0.00 H new ATOM 0 HA GLU A 4 31.470 19.443 -18.923 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.969 19.078 -20.469 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.595 19.376 -19.423 1.00 0.00 H new ATOM 0 HG2 GLU A 4 29.056 21.809 -19.500 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.441 21.518 -20.533 1.00 0.00 H new ATOM 72 N TYR A 5 31.916 20.699 -16.762 1.00 0.00 N ATOM 73 CA TYR A 5 32.256 21.677 -15.699 1.00 0.00 C ATOM 74 C TYR A 5 33.140 22.709 -16.399 1.00 0.00 C ATOM 75 O TYR A 5 34.185 22.365 -16.967 1.00 0.00 O ATOM 76 CB TYR A 5 32.862 21.008 -14.413 1.00 0.00 C ATOM 77 CG TYR A 5 34.371 20.687 -14.168 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.191 20.156 -15.155 1.00 0.00 C ATOM 79 CD2 TYR A 5 34.946 20.986 -12.932 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.553 20.029 -14.948 1.00 0.00 C ATOM 81 CE2 TYR A 5 36.306 20.869 -12.732 1.00 0.00 C ATOM 82 CZ TYR A 5 37.110 20.385 -13.739 1.00 0.00 C ATOM 83 OH TYR A 5 38.464 20.289 -13.552 1.00 0.00 O ATOM 0 H TYR A 5 32.704 20.116 -17.044 1.00 0.00 H new ATOM 0 HA TYR A 5 31.379 22.166 -15.274 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.557 21.642 -13.580 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.337 20.059 -14.300 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.761 19.839 -16.094 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.316 21.314 -12.119 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.183 19.649 -15.738 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.740 21.157 -11.786 1.00 0.00 H new ATOM 0 HH TYR A 5 38.690 20.580 -12.644 1.00 0.00 H new ATOM 93 N THR A 6 32.657 23.956 -16.365 1.00 0.00 N ATOM 94 CA THR A 6 33.210 25.067 -17.172 1.00 0.00 C ATOM 95 C THR A 6 33.975 26.000 -16.195 1.00 0.00 C ATOM 96 O THR A 6 33.424 26.380 -15.152 1.00 0.00 O ATOM 97 CB THR A 6 32.025 25.761 -17.912 1.00 0.00 C ATOM 98 OG1 THR A 6 31.062 24.822 -18.392 1.00 0.00 O ATOM 99 CG2 THR A 6 32.458 26.529 -19.157 1.00 0.00 C ATOM 0 H THR A 6 31.870 24.231 -15.778 1.00 0.00 H new ATOM 0 HA THR A 6 33.912 24.743 -17.940 1.00 0.00 H new ATOM 0 HB THR A 6 31.613 26.429 -17.156 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.337 25.300 -18.847 1.00 0.00 H new ATOM 0 HG21 THR A 6 31.586 26.987 -19.624 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.169 27.306 -18.876 1.00 0.00 H new ATOM 0 HG23 THR A 6 32.929 25.844 -19.862 1.00 0.00 H new ATOM 107 N ILE A 7 35.223 26.372 -16.559 1.00 0.00 N ATOM 108 CA ILE A 7 36.167 27.034 -15.619 1.00 0.00 C ATOM 109 C ILE A 7 36.762 28.171 -16.545 1.00 0.00 C ATOM 110 O ILE A 7 37.692 27.799 -17.273 1.00 0.00 O ATOM 111 CB ILE A 7 37.181 26.019 -14.908 1.00 0.00 C ATOM 112 CG1 ILE A 7 36.545 24.806 -14.111 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.129 26.749 -13.920 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.103 23.588 -14.918 1.00 0.00 C ATOM 0 H ILE A 7 35.603 26.227 -17.494 1.00 0.00 H new ATOM 0 HA ILE A 7 35.729 27.456 -14.715 1.00 0.00 H new ATOM 0 HB ILE A 7 37.704 25.600 -15.768 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.271 24.473 -13.369 1.00 0.00 H new ATOM 0 HG13 ILE A 7 35.679 25.180 -13.564 1.00 0.00 H new ATOM 0 HG21 ILE A 7 38.801 26.025 -13.459 1.00 0.00 H new ATOM 0 HG22 ILE A 7 38.713 27.494 -14.460 1.00 0.00 H new ATOM 0 HG23 ILE A 7 37.539 27.241 -13.146 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.688 22.837 -14.246 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.345 23.887 -15.642 1.00 0.00 H new ATOM 0 HD13 ILE A 7 36.961 23.169 -15.444 1.00 0.00 H new ATOM 140 N SER A 9 37.795 30.343 -19.685 1.00 0.00 N ATOM 141 CA SER A 9 37.653 30.075 -21.140 1.00 0.00 C ATOM 142 C SER A 9 37.326 28.605 -21.538 1.00 0.00 C ATOM 143 O SER A 9 36.945 28.418 -22.700 1.00 0.00 O ATOM 144 CB SER A 9 38.961 30.528 -21.813 1.00 0.00 C ATOM 145 OG SER A 9 38.857 30.433 -23.228 1.00 0.00 O ATOM 0 HA SER A 9 36.780 30.632 -21.480 1.00 0.00 H new ATOM 0 HB2 SER A 9 39.185 31.556 -21.528 1.00 0.00 H new ATOM 0 HB3 SER A 9 39.789 29.912 -21.462 1.00 0.00 H new ATOM 0 HG SER A 9 38.134 29.814 -23.462 1.00 0.00 H new ATOM 151 N TYR A 10 37.498 27.591 -20.650 1.00 0.00 N ATOM 152 CA TYR A 10 37.426 26.155 -21.024 1.00 0.00 C ATOM 153 C TYR A 10 36.054 25.551 -20.642 1.00 0.00 C ATOM 154 O TYR A 10 35.560 25.791 -19.534 1.00 0.00 O ATOM 155 CB TYR A 10 38.572 25.383 -20.292 1.00 0.00 C ATOM 156 CG TYR A 10 39.824 25.120 -21.146 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.913 23.961 -21.913 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.891 26.007 -21.137 1.00 0.00 C ATOM 159 CE1 TYR A 10 41.050 23.685 -22.639 1.00 0.00 C ATOM 160 CE2 TYR A 10 42.028 25.723 -21.867 1.00 0.00 C ATOM 161 CZ TYR A 10 42.111 24.566 -22.617 1.00 0.00 C ATOM 162 OH TYR A 10 43.247 24.292 -23.332 1.00 0.00 O ATOM 0 H TYR A 10 37.689 27.745 -19.660 1.00 0.00 H new ATOM 0 HA TYR A 10 37.544 26.063 -22.104 1.00 0.00 H new ATOM 0 HB2 TYR A 10 38.865 25.950 -19.408 1.00 0.00 H new ATOM 0 HB3 TYR A 10 38.181 24.427 -19.943 1.00 0.00 H new ATOM 0 HD1 TYR A 10 39.082 23.272 -21.939 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.832 26.918 -20.560 1.00 0.00 H new ATOM 0 HE1 TYR A 10 41.111 22.780 -23.225 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.860 26.412 -21.851 1.00 0.00 H new ATOM 0 HH TYR A 10 43.895 25.016 -23.207 1.00 0.00 H new ATOM 172 N THR A 11 35.519 24.697 -21.546 1.00 0.00 N ATOM 173 CA THR A 11 34.375 23.806 -21.268 1.00 0.00 C ATOM 174 C THR A 11 35.084 22.427 -21.181 1.00 0.00 C ATOM 175 O THR A 11 35.506 21.877 -22.210 1.00 0.00 O ATOM 176 CB THR A 11 33.327 23.930 -22.412 1.00 0.00 C ATOM 177 OG1 THR A 11 33.053 25.294 -22.721 1.00 0.00 O ATOM 178 CG2 THR A 11 31.970 23.278 -22.117 1.00 0.00 C ATOM 0 H THR A 11 35.875 24.609 -22.498 1.00 0.00 H new ATOM 0 HA THR A 11 33.797 24.018 -20.369 1.00 0.00 H new ATOM 0 HB THR A 11 33.798 23.402 -23.241 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.393 25.339 -23.444 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.307 23.416 -22.971 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.110 22.213 -21.935 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.528 23.742 -21.235 1.00 0.00 H new ATOM 186 N PHE A 12 35.235 21.921 -19.940 1.00 0.00 N ATOM 187 CA PHE A 12 35.894 20.605 -19.686 1.00 0.00 C ATOM 188 C PHE A 12 34.728 19.577 -19.597 1.00 0.00 C ATOM 189 O PHE A 12 33.905 19.671 -18.674 1.00 0.00 O ATOM 190 CB PHE A 12 36.722 20.598 -18.383 1.00 0.00 C ATOM 191 CG PHE A 12 38.017 21.435 -18.325 1.00 0.00 C ATOM 192 CD1 PHE A 12 39.250 20.870 -18.632 1.00 0.00 C ATOM 193 CD2 PHE A 12 37.985 22.723 -17.802 1.00 0.00 C ATOM 194 CE1 PHE A 12 40.418 21.569 -18.391 1.00 0.00 C ATOM 195 CE2 PHE A 12 39.154 23.406 -17.544 1.00 0.00 C ATOM 196 CZ PHE A 12 40.371 22.832 -17.835 1.00 0.00 C ATOM 0 H PHE A 12 34.914 22.395 -19.096 1.00 0.00 H new ATOM 0 HA PHE A 12 36.604 20.370 -20.479 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.072 20.938 -17.576 1.00 0.00 H new ATOM 0 HB3 PHE A 12 36.987 19.563 -18.165 1.00 0.00 H new ATOM 0 HD1 PHE A 12 39.295 19.880 -19.061 1.00 0.00 H new ATOM 0 HD2 PHE A 12 37.035 23.193 -17.596 1.00 0.00 H new ATOM 0 HE1 PHE A 12 41.371 21.125 -18.639 1.00 0.00 H new ATOM 0 HE2 PHE A 12 39.115 24.395 -17.112 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.286 23.368 -17.629 1.00 0.00 H new ATOM 206 N ARG A 13 34.635 18.655 -20.579 1.00 0.00 N ATOM 207 CA ARG A 13 33.449 17.757 -20.743 1.00 0.00 C ATOM 208 C ARG A 13 33.988 16.294 -20.769 1.00 0.00 C ATOM 209 O ARG A 13 34.782 15.975 -21.663 1.00 0.00 O ATOM 210 CB ARG A 13 32.553 18.049 -21.995 1.00 0.00 C ATOM 211 CG ARG A 13 32.181 19.477 -22.483 1.00 0.00 C ATOM 212 CD ARG A 13 31.318 19.494 -23.769 1.00 0.00 C ATOM 213 NE ARG A 13 31.170 20.861 -24.328 1.00 0.00 N ATOM 214 CZ ARG A 13 30.618 21.185 -25.526 1.00 0.00 C ATOM 215 NH1 ARG A 13 30.107 20.327 -26.420 1.00 0.00 N ATOM 216 NH2 ARG A 13 30.582 22.467 -25.839 1.00 0.00 N ATOM 0 H ARG A 13 35.364 18.505 -21.277 1.00 0.00 H new ATOM 0 HA ARG A 13 32.776 17.937 -19.904 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.037 17.556 -22.838 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.610 17.531 -21.822 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.642 19.993 -21.688 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.097 20.039 -22.664 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.772 18.845 -24.518 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.332 19.085 -23.548 1.00 0.00 H new ATOM 0 HE ARG A 13 31.516 21.632 -23.757 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.111 19.326 -26.226 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.714 20.675 -27.294 1.00 0.00 H new ATOM 0 HH21 ARG A 13 30.958 23.161 -25.193 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.178 22.764 -26.727 1.00 0.00 H new ATOM 230 N GLY A 14 33.550 15.439 -19.816 1.00 0.00 N ATOM 231 CA GLY A 14 33.960 14.008 -19.746 1.00 0.00 C ATOM 232 C GLY A 14 33.090 13.082 -18.807 1.00 0.00 C ATOM 233 O GLY A 14 32.002 13.565 -18.477 1.00 0.00 O ATOM 0 H GLY A 14 32.906 15.715 -19.075 1.00 0.00 H new ATOM 0 HA2 GLY A 14 33.936 13.594 -20.754 1.00 0.00 H new ATOM 0 HA3 GLY A 14 34.995 13.964 -19.408 1.00 0.00 H new ATOM 237 N PRO A 15 33.431 11.813 -18.341 1.00 0.00 N ATOM 238 CA PRO A 15 32.519 10.997 -17.481 1.00 0.00 C ATOM 239 C PRO A 15 32.661 11.287 -15.945 1.00 0.00 C ATOM 240 O PRO A 15 33.688 11.819 -15.507 1.00 0.00 O ATOM 241 CB PRO A 15 32.884 9.564 -17.911 1.00 0.00 C ATOM 242 CG PRO A 15 34.374 9.594 -18.214 1.00 0.00 C ATOM 243 CD PRO A 15 34.588 10.989 -18.803 1.00 0.00 C ATOM 0 HA PRO A 15 31.462 11.223 -17.621 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.659 8.848 -17.120 1.00 0.00 H new ATOM 0 HB3 PRO A 15 32.312 9.260 -18.788 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.970 9.442 -17.314 1.00 0.00 H new ATOM 0 HG3 PRO A 15 34.656 8.812 -18.919 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.531 11.416 -18.463 1.00 0.00 H new ATOM 0 HD3 PRO A 15 34.630 10.951 -19.892 1.00 0.00 H new ATOM 251 N GLY A 16 31.633 10.892 -15.160 1.00 0.00 N ATOM 252 CA GLY A 16 31.636 10.980 -13.684 1.00 0.00 C ATOM 253 C GLY A 16 31.106 12.346 -13.233 1.00 0.00 C ATOM 254 O GLY A 16 31.733 13.352 -13.571 1.00 0.00 O ATOM 0 H GLY A 16 30.771 10.500 -15.538 1.00 0.00 H new ATOM 0 HA2 GLY A 16 31.019 10.186 -13.264 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.647 10.831 -13.306 1.00 0.00 H new ATOM 258 N CYS A 17 29.988 12.355 -12.484 1.00 0.00 N ATOM 259 CA CYS A 17 29.372 13.600 -11.947 1.00 0.00 C ATOM 260 C CYS A 17 29.759 13.847 -10.427 1.00 0.00 C ATOM 261 O CYS A 17 28.933 13.487 -9.575 1.00 0.00 O ATOM 262 CB CYS A 17 27.865 13.589 -12.270 1.00 0.00 C ATOM 263 SG CYS A 17 27.105 15.097 -11.667 1.00 0.00 S ATOM 0 H CYS A 17 29.482 11.507 -12.230 1.00 0.00 H new ATOM 0 HA CYS A 17 29.782 14.480 -12.442 1.00 0.00 H new ATOM 0 HB2 CYS A 17 27.715 13.500 -13.346 1.00 0.00 H new ATOM 0 HB3 CYS A 17 27.391 12.722 -11.809 1.00 0.00 H new ATOM 268 N PRO A 18 30.914 14.502 -10.018 1.00 0.00 N ATOM 269 CA PRO A 18 31.151 14.933 -8.610 1.00 0.00 C ATOM 270 C PRO A 18 30.490 16.316 -8.259 1.00 0.00 C ATOM 271 O PRO A 18 29.998 17.020 -9.151 1.00 0.00 O ATOM 272 CB PRO A 18 32.697 14.907 -8.570 1.00 0.00 C ATOM 273 CG PRO A 18 33.196 15.308 -9.959 1.00 0.00 C ATOM 274 CD PRO A 18 32.100 14.780 -10.875 1.00 0.00 C ATOM 0 HA PRO A 18 30.690 14.304 -7.848 1.00 0.00 H new ATOM 0 HB2 PRO A 18 33.073 15.595 -7.813 1.00 0.00 H new ATOM 0 HB3 PRO A 18 33.058 13.913 -8.304 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.315 16.388 -10.050 1.00 0.00 H new ATOM 0 HG3 PRO A 18 34.164 14.861 -10.186 1.00 0.00 H new ATOM 0 HD2 PRO A 18 31.856 15.511 -11.646 1.00 0.00 H new ATOM 0 HD3 PRO A 18 32.427 13.875 -11.386 1.00 0.00 H new ATOM 282 N THR A 19 30.530 16.694 -6.957 1.00 0.00 N ATOM 283 CA THR A 19 30.206 18.067 -6.471 1.00 0.00 C ATOM 284 C THR A 19 31.422 19.008 -6.680 1.00 0.00 C ATOM 285 O THR A 19 32.569 18.558 -6.555 1.00 0.00 O ATOM 286 CB THR A 19 29.806 18.062 -4.965 1.00 0.00 C ATOM 287 OG1 THR A 19 30.519 17.095 -4.197 1.00 0.00 O ATOM 288 CG2 THR A 19 28.314 17.921 -4.721 1.00 0.00 C ATOM 0 H THR A 19 30.789 16.054 -6.207 1.00 0.00 H new ATOM 0 HA THR A 19 29.356 18.429 -7.049 1.00 0.00 H new ATOM 0 HB THR A 19 30.098 19.054 -4.620 1.00 0.00 H new ATOM 0 HG1 THR A 19 30.228 17.140 -3.262 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.119 17.926 -3.649 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.788 18.753 -5.190 1.00 0.00 H new ATOM 0 HG23 THR A 19 27.962 16.982 -5.149 1.00 0.00 H new ATOM 296 N VAL A 20 31.148 20.310 -6.975 1.00 0.00 N ATOM 297 CA VAL A 20 32.210 21.270 -7.405 1.00 0.00 C ATOM 298 C VAL A 20 32.038 22.681 -6.731 1.00 0.00 C ATOM 299 O VAL A 20 30.923 23.101 -6.407 1.00 0.00 O ATOM 300 CB VAL A 20 32.448 21.328 -8.985 1.00 0.00 C ATOM 301 CG1 VAL A 20 33.010 20.020 -9.604 1.00 0.00 C ATOM 302 CG2 VAL A 20 31.281 21.869 -9.858 1.00 0.00 C ATOM 0 H VAL A 20 30.214 20.717 -6.924 1.00 0.00 H new ATOM 0 HA VAL A 20 33.147 20.864 -7.025 1.00 0.00 H new ATOM 0 HB VAL A 20 33.223 22.093 -9.025 1.00 0.00 H new ATOM 0 HG11 VAL A 20 33.139 20.152 -10.678 1.00 0.00 H new ATOM 0 HG12 VAL A 20 33.972 19.786 -9.149 1.00 0.00 H new ATOM 0 HG13 VAL A 20 32.314 19.202 -9.420 1.00 0.00 H new ATOM 0 HG21 VAL A 20 31.575 21.854 -10.908 1.00 0.00 H new ATOM 0 HG22 VAL A 20 30.401 21.241 -9.719 1.00 0.00 H new ATOM 0 HG23 VAL A 20 31.048 22.891 -9.561 1.00 0.00 H new ATOM 312 N LYS A 21 33.178 23.406 -6.592 1.00 0.00 N ATOM 313 CA LYS A 21 33.325 24.822 -6.133 1.00 0.00 C ATOM 314 C LYS A 21 32.096 25.813 -6.264 1.00 0.00 C ATOM 315 O LYS A 21 31.443 25.637 -7.300 1.00 0.00 O ATOM 316 CB LYS A 21 34.519 25.519 -6.897 1.00 0.00 C ATOM 317 CG LYS A 21 35.947 24.910 -7.057 1.00 0.00 C ATOM 318 CD LYS A 21 36.754 24.718 -5.761 1.00 0.00 C ATOM 319 CE LYS A 21 38.167 24.159 -5.974 1.00 0.00 C ATOM 320 NZ LYS A 21 38.847 24.003 -4.679 1.00 0.00 N ATOM 0 H LYS A 21 34.084 22.993 -6.812 1.00 0.00 H new ATOM 0 HA LYS A 21 33.470 24.675 -5.063 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.159 25.711 -7.908 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.657 26.489 -6.419 1.00 0.00 H new ATOM 0 HG2 LYS A 21 35.853 23.942 -7.549 1.00 0.00 H new ATOM 0 HG3 LYS A 21 36.520 25.552 -7.725 1.00 0.00 H new ATOM 0 HD2 LYS A 21 36.829 25.677 -5.248 1.00 0.00 H new ATOM 0 HD3 LYS A 21 36.205 24.046 -5.101 1.00 0.00 H new ATOM 0 HE2 LYS A 21 38.113 23.197 -6.484 1.00 0.00 H new ATOM 0 HE3 LYS A 21 38.739 24.829 -6.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 39.803 23.624 -4.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 38.913 24.928 -4.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 38.307 23.347 -4.080 1.00 0.00 H new ATOM 334 N PRO A 22 31.784 26.868 -5.408 1.00 0.00 N ATOM 335 CA PRO A 22 30.757 27.897 -5.737 1.00 0.00 C ATOM 336 C PRO A 22 31.329 28.889 -6.801 1.00 0.00 C ATOM 337 O PRO A 22 32.340 29.546 -6.525 1.00 0.00 O ATOM 338 CB PRO A 22 30.444 28.527 -4.369 1.00 0.00 C ATOM 339 CG PRO A 22 31.696 28.358 -3.506 1.00 0.00 C ATOM 340 CD PRO A 22 32.325 27.073 -4.033 1.00 0.00 C ATOM 0 HA PRO A 22 29.845 27.518 -6.197 1.00 0.00 H new ATOM 0 HB2 PRO A 22 30.190 29.581 -4.478 1.00 0.00 H new ATOM 0 HB3 PRO A 22 29.587 28.039 -3.906 1.00 0.00 H new ATOM 0 HG2 PRO A 22 32.372 29.207 -3.610 1.00 0.00 H new ATOM 0 HG3 PRO A 22 31.446 28.277 -2.448 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.412 27.153 -4.052 1.00 0.00 H new ATOM 0 HD3 PRO A 22 32.079 26.228 -3.389 1.00 0.00 H new ATOM 358 N VAL A 24 31.938 27.467 -10.318 1.00 0.00 N ATOM 359 CA VAL A 24 31.995 26.380 -11.352 1.00 0.00 C ATOM 360 C VAL A 24 30.606 25.658 -11.228 1.00 0.00 C ATOM 361 O VAL A 24 30.321 25.084 -10.170 1.00 0.00 O ATOM 362 CB VAL A 24 33.226 25.402 -11.148 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.327 24.251 -12.202 1.00 0.00 C ATOM 364 CG2 VAL A 24 34.639 26.063 -11.065 1.00 0.00 C ATOM 0 HA VAL A 24 32.158 26.775 -12.355 1.00 0.00 H new ATOM 0 HB VAL A 24 32.973 25.003 -10.165 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.198 23.633 -11.984 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.427 23.638 -12.158 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.427 24.679 -13.200 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.395 25.290 -10.925 1.00 0.00 H new ATOM 0 HG22 VAL A 24 34.842 26.606 -11.988 1.00 0.00 H new ATOM 0 HG23 VAL A 24 34.668 26.755 -10.224 1.00 0.00 H new ATOM 374 N THR A 25 29.781 25.739 -12.289 1.00 0.00 N ATOM 375 CA THR A 25 28.407 25.216 -12.317 1.00 0.00 C ATOM 376 C THR A 25 28.428 24.149 -13.447 1.00 0.00 C ATOM 377 O THR A 25 28.375 24.427 -14.652 1.00 0.00 O ATOM 378 CB THR A 25 27.347 26.307 -12.595 1.00 0.00 C ATOM 379 OG1 THR A 25 27.687 27.042 -13.765 1.00 0.00 O ATOM 380 CG2 THR A 25 27.011 27.298 -11.462 1.00 0.00 C ATOM 0 H THR A 25 30.059 26.179 -13.166 1.00 0.00 H new ATOM 0 HA THR A 25 28.121 24.807 -11.348 1.00 0.00 H new ATOM 0 HB THR A 25 26.435 25.722 -12.714 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.088 26.439 -14.425 1.00 0.00 H new ATOM 0 HG21 THR A 25 26.253 28.001 -11.807 1.00 0.00 H new ATOM 0 HG22 THR A 25 26.632 26.750 -10.600 1.00 0.00 H new ATOM 0 HG23 THR A 25 27.910 27.844 -11.178 1.00 0.00 H new ATOM 388 N ILE A 26 28.439 22.914 -12.955 1.00 0.00 N ATOM 389 CA ILE A 26 28.487 21.638 -13.718 1.00 0.00 C ATOM 390 C ILE A 26 27.170 21.348 -14.525 1.00 0.00 C ATOM 391 O ILE A 26 26.109 21.888 -14.187 1.00 0.00 O ATOM 392 CB ILE A 26 28.942 20.554 -12.631 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.781 19.358 -13.216 1.00 0.00 C ATOM 394 CG2 ILE A 26 27.826 19.996 -11.660 1.00 0.00 C ATOM 395 CD1 ILE A 26 30.907 18.865 -12.269 1.00 0.00 C ATOM 0 H ILE A 26 28.413 22.750 -11.949 1.00 0.00 H new ATOM 0 HA ILE A 26 29.200 21.643 -14.543 1.00 0.00 H new ATOM 0 HB ILE A 26 29.591 21.173 -12.011 1.00 0.00 H new ATOM 0 HG12 ILE A 26 29.110 18.527 -13.432 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.224 19.665 -14.163 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.268 19.272 -10.976 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.396 20.819 -11.089 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.044 19.512 -12.245 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.442 18.040 -12.739 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.601 19.682 -12.072 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.470 18.526 -11.330 1.00 0.00 H new ATOM 407 N ARG A 27 27.264 20.470 -15.547 1.00 0.00 N ATOM 408 CA ARG A 27 26.090 19.899 -16.256 1.00 0.00 C ATOM 409 C ARG A 27 26.465 18.422 -16.471 1.00 0.00 C ATOM 410 O ARG A 27 27.254 18.032 -17.333 1.00 0.00 O ATOM 411 CB ARG A 27 25.769 20.634 -17.557 1.00 0.00 C ATOM 412 CG ARG A 27 24.575 20.188 -18.411 1.00 0.00 C ATOM 413 CD ARG A 27 24.300 20.992 -19.696 1.00 0.00 C ATOM 414 NE ARG A 27 23.558 22.263 -19.451 1.00 0.00 N ATOM 415 CZ ARG A 27 24.101 23.500 -19.303 1.00 0.00 C ATOM 416 NH1 ARG A 27 25.407 23.800 -19.350 1.00 0.00 N ATOM 417 NH2 ARG A 27 23.264 24.499 -19.094 1.00 0.00 N ATOM 0 H ARG A 27 28.157 20.134 -15.907 1.00 0.00 H new ATOM 0 HA ARG A 27 25.169 20.005 -15.682 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.616 21.684 -17.308 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.657 20.582 -18.187 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.727 19.145 -18.689 1.00 0.00 H new ATOM 0 HG3 ARG A 27 23.680 20.225 -17.789 1.00 0.00 H new ATOM 0 HD2 ARG A 27 25.248 21.221 -20.182 1.00 0.00 H new ATOM 0 HD3 ARG A 27 23.728 20.373 -20.388 1.00 0.00 H new ATOM 0 HE ARG A 27 22.542 22.197 -19.388 1.00 0.00 H new ATOM 0 HH11 ARG A 27 26.094 23.063 -19.510 1.00 0.00 H new ATOM 0 HH12 ARG A 27 25.713 24.765 -19.226 1.00 0.00 H new ATOM 0 HH21 ARG A 27 22.260 24.323 -19.050 1.00 0.00 H new ATOM 0 HH22 ARG A 27 23.621 25.447 -18.976 1.00 0.00 H new ATOM 431 N CYS A 28 25.743 17.655 -15.687 1.00 0.00 N ATOM 432 CA CYS A 28 25.784 16.185 -15.678 1.00 0.00 C ATOM 433 C CYS A 28 24.635 15.719 -16.610 1.00 0.00 C ATOM 434 O CYS A 28 23.459 15.715 -16.223 1.00 0.00 O ATOM 435 CB CYS A 28 25.651 15.752 -14.215 1.00 0.00 C ATOM 436 SG CYS A 28 27.046 16.310 -13.227 1.00 0.00 S ATOM 0 H CYS A 28 25.083 18.037 -15.009 1.00 0.00 H new ATOM 0 HA CYS A 28 26.704 15.737 -16.053 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.727 16.153 -13.799 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.579 14.666 -14.162 1.00 0.00 H new ATOM 441 N GLU A 29 25.011 15.417 -17.874 1.00 0.00 N ATOM 442 CA GLU A 29 24.053 15.198 -19.000 1.00 0.00 C ATOM 443 C GLU A 29 23.519 13.755 -18.956 1.00 0.00 C ATOM 444 O GLU A 29 24.329 12.801 -18.953 1.00 0.00 O ATOM 445 CB GLU A 29 24.700 15.484 -20.388 1.00 0.00 C ATOM 446 CG GLU A 29 24.944 16.964 -20.758 1.00 0.00 C ATOM 447 CD GLU A 29 25.618 17.109 -22.116 1.00 0.00 C ATOM 448 OE1 GLU A 29 24.915 17.045 -23.147 1.00 0.00 O ATOM 449 OE2 GLU A 29 26.855 17.288 -22.158 1.00 0.00 O ATOM 450 OXT GLU A 29 22.282 13.580 -18.925 1.00 0.00 O ATOM 0 H GLU A 29 25.988 15.316 -18.150 1.00 0.00 H new ATOM 0 HA GLU A 29 23.231 15.902 -18.874 1.00 0.00 H new ATOM 0 HB2 GLU A 29 25.656 14.963 -20.430 1.00 0.00 H new ATOM 0 HB3 GLU A 29 24.063 15.044 -21.155 1.00 0.00 H new ATOM 0 HG2 GLU A 29 23.993 17.497 -20.766 1.00 0.00 H new ATOM 0 HG3 GLU A 29 25.565 17.431 -19.993 1.00 0.00 H new