USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 244 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 29 SER OG : rot 180:sc= 0.102 USER MOD Set 1.2: A 30 CYS SG : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -136:sc= 0.204 (180deg=-0.117) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 83:sc= 2.01 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0136) USER MOD Single : A 26 SER OG : rot 180:sc=2.63e-05 USER MOD Single : A 28 MET CE :methyl -130:sc= 0 (180deg=-0.00119) USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -3.730 14.688 0.447 1.00 0.00 N ATOM 2 CA MET A 1 -2.327 15.128 0.530 1.00 0.00 C ATOM 3 C MET A 1 -1.432 13.925 0.241 1.00 0.00 C ATOM 4 O MET A 1 -1.969 12.866 -0.082 1.00 0.00 O ATOM 5 CB MET A 1 -2.016 15.747 1.904 1.00 0.00 C ATOM 6 CG MET A 1 -3.037 16.809 2.340 1.00 0.00 C ATOM 7 SD MET A 1 -3.546 17.990 1.066 1.00 0.00 S ATOM 8 CE MET A 1 -1.982 18.842 0.756 1.00 0.00 C ATOM 0 H1 MET A 1 -4.284 15.391 -0.083 1.00 0.00 H new ATOM 0 H2 MET A 1 -3.778 13.771 -0.041 1.00 0.00 H new ATOM 0 H3 MET A 1 -4.121 14.591 1.406 1.00 0.00 H new ATOM 0 HA MET A 1 -2.140 15.908 -0.208 1.00 0.00 H new ATOM 0 HB2 MET A 1 -1.985 14.955 2.652 1.00 0.00 H new ATOM 0 HB3 MET A 1 -1.024 16.198 1.875 1.00 0.00 H new ATOM 0 HG2 MET A 1 -3.926 16.299 2.711 1.00 0.00 H new ATOM 0 HG3 MET A 1 -2.617 17.366 3.177 1.00 0.00 H new ATOM 0 HE1 MET A 1 -2.128 19.604 -0.009 1.00 0.00 H new ATOM 0 HE2 MET A 1 -1.636 19.313 1.676 1.00 0.00 H new ATOM 0 HE3 MET A 1 -1.238 18.123 0.414 1.00 0.00 H new ATOM 20 N ALA A 2 -0.109 14.046 0.393 1.00 0.00 N ATOM 21 CA ALA A 2 0.860 13.029 -0.020 1.00 0.00 C ATOM 22 C ALA A 2 0.882 11.785 0.884 1.00 0.00 C ATOM 23 O ALA A 2 1.824 10.997 0.831 1.00 0.00 O ATOM 24 CB ALA A 2 2.244 13.685 -0.076 1.00 0.00 C ATOM 0 H ALA A 2 0.324 14.868 0.814 1.00 0.00 H new ATOM 0 HA ALA A 2 0.559 12.660 -1.001 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.985 12.946 -0.382 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.230 14.504 -0.795 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.503 14.072 0.909 1.00 0.00 H new ATOM 30 N MET A 3 -0.181 11.568 1.661 1.00 0.00 N ATOM 31 CA MET A 3 -0.421 10.326 2.370 1.00 0.00 C ATOM 32 C MET A 3 -0.563 9.210 1.335 1.00 0.00 C ATOM 33 O MET A 3 0.053 8.155 1.456 1.00 0.00 O ATOM 34 CB MET A 3 -1.691 10.459 3.217 1.00 0.00 C ATOM 35 CG MET A 3 -1.510 11.485 4.342 1.00 0.00 C ATOM 36 SD MET A 3 -2.976 11.712 5.379 1.00 0.00 S ATOM 37 CE MET A 3 -2.330 12.909 6.567 1.00 0.00 C ATOM 0 H MET A 3 -0.907 12.268 1.813 1.00 0.00 H new ATOM 0 HA MET A 3 0.406 10.093 3.041 1.00 0.00 H new ATOM 0 HB2 MET A 3 -2.524 10.758 2.581 1.00 0.00 H new ATOM 0 HB3 MET A 3 -1.948 9.490 3.645 1.00 0.00 H new ATOM 0 HG2 MET A 3 -0.677 11.174 4.972 1.00 0.00 H new ATOM 0 HG3 MET A 3 -1.236 12.445 3.903 1.00 0.00 H new ATOM 0 HE1 MET A 3 -3.108 13.163 7.287 1.00 0.00 H new ATOM 0 HE2 MET A 3 -1.477 12.477 7.091 1.00 0.00 H new ATOM 0 HE3 MET A 3 -2.014 13.810 6.041 1.00 0.00 H new ATOM 47 N ALA A 4 -1.349 9.470 0.286 1.00 0.00 N ATOM 48 CA ALA A 4 -1.516 8.532 -0.814 1.00 0.00 C ATOM 49 C ALA A 4 -0.153 8.186 -1.417 1.00 0.00 C ATOM 50 O ALA A 4 0.170 7.014 -1.601 1.00 0.00 O ATOM 51 CB ALA A 4 -2.442 9.146 -1.869 1.00 0.00 C ATOM 0 H ALA A 4 -1.882 10.333 0.181 1.00 0.00 H new ATOM 0 HA ALA A 4 -1.967 7.610 -0.446 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -2.569 8.445 -2.694 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.413 9.359 -1.421 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -2.004 10.071 -2.243 1.00 0.00 H new ATOM 57 N MET A 5 0.646 9.218 -1.706 1.00 0.00 N ATOM 58 CA MET A 5 1.953 9.072 -2.322 1.00 0.00 C ATOM 59 C MET A 5 2.858 8.207 -1.445 1.00 0.00 C ATOM 60 O MET A 5 3.380 7.193 -1.903 1.00 0.00 O ATOM 61 CB MET A 5 2.568 10.459 -2.543 1.00 0.00 C ATOM 62 CG MET A 5 3.779 10.393 -3.482 1.00 0.00 C ATOM 63 SD MET A 5 4.653 11.963 -3.709 1.00 0.00 S ATOM 64 CE MET A 5 5.667 11.980 -2.212 1.00 0.00 C ATOM 0 H MET A 5 0.393 10.187 -1.513 1.00 0.00 H new ATOM 0 HA MET A 5 1.848 8.576 -3.287 1.00 0.00 H new ATOM 0 HB2 MET A 5 1.817 11.129 -2.962 1.00 0.00 H new ATOM 0 HB3 MET A 5 2.872 10.881 -1.585 1.00 0.00 H new ATOM 0 HG2 MET A 5 4.482 9.655 -3.094 1.00 0.00 H new ATOM 0 HG3 MET A 5 3.446 10.035 -4.456 1.00 0.00 H new ATOM 0 HE1 MET A 5 6.272 12.886 -2.193 1.00 0.00 H new ATOM 0 HE2 MET A 5 5.021 11.956 -1.335 1.00 0.00 H new ATOM 0 HE3 MET A 5 6.320 11.107 -2.205 1.00 0.00 H new ATOM 74 N ARG A 6 3.072 8.611 -0.190 1.00 0.00 N ATOM 75 CA ARG A 6 4.008 7.896 0.669 1.00 0.00 C ATOM 76 C ARG A 6 3.546 6.454 0.853 1.00 0.00 C ATOM 77 O ARG A 6 4.339 5.527 0.706 1.00 0.00 O ATOM 78 CB ARG A 6 4.212 8.644 1.993 1.00 0.00 C ATOM 79 CG ARG A 6 3.051 8.710 2.985 1.00 0.00 C ATOM 80 CD ARG A 6 3.026 7.522 3.958 1.00 0.00 C ATOM 81 NE ARG A 6 1.651 7.091 4.221 1.00 0.00 N ATOM 82 CZ ARG A 6 0.743 7.730 4.968 1.00 0.00 C ATOM 83 NH1 ARG A 6 1.071 8.826 5.660 1.00 0.00 N ATOM 84 NH2 ARG A 6 -0.504 7.252 4.997 1.00 0.00 N ATOM 0 H ARG A 6 2.618 9.414 0.244 1.00 0.00 H new ATOM 0 HA ARG A 6 4.988 7.857 0.193 1.00 0.00 H new ATOM 0 HB2 ARG A 6 5.058 8.186 2.505 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.501 9.667 1.753 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.118 9.637 3.554 1.00 0.00 H new ATOM 0 HG3 ARG A 6 2.111 8.742 2.434 1.00 0.00 H new ATOM 0 HD2 ARG A 6 3.598 6.693 3.541 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.509 7.803 4.894 1.00 0.00 H new ATOM 0 HE ARG A 6 1.356 6.215 3.791 1.00 0.00 H new ATOM 0 HH11 ARG A 6 2.025 9.186 5.623 1.00 0.00 H new ATOM 0 HH12 ARG A 6 0.368 9.302 6.225 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.744 6.420 4.458 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.216 7.719 5.558 1.00 0.00 H new ATOM 98 N SER A 7 2.255 6.277 1.131 1.00 0.00 N ATOM 99 CA SER A 7 1.641 4.955 1.250 1.00 0.00 C ATOM 100 C SER A 7 1.933 4.100 0.011 1.00 0.00 C ATOM 101 O SER A 7 2.503 3.016 0.132 1.00 0.00 O ATOM 102 CB SER A 7 0.122 5.051 1.452 1.00 0.00 C ATOM 103 OG SER A 7 -0.196 5.742 2.641 1.00 0.00 O ATOM 0 H SER A 7 1.604 7.048 1.280 1.00 0.00 H new ATOM 0 HA SER A 7 2.080 4.481 2.128 1.00 0.00 H new ATOM 0 HB2 SER A 7 -0.328 5.562 0.601 1.00 0.00 H new ATOM 0 HB3 SER A 7 -0.306 4.049 1.486 1.00 0.00 H new ATOM 0 HG SER A 7 -0.173 6.707 2.474 1.00 0.00 H new ATOM 109 N THR A 8 1.520 4.558 -1.177 1.00 0.00 N ATOM 110 CA THR A 8 1.626 3.747 -2.387 1.00 0.00 C ATOM 111 C THR A 8 3.094 3.459 -2.681 1.00 0.00 C ATOM 112 O THR A 8 3.447 2.357 -3.095 1.00 0.00 O ATOM 113 CB THR A 8 0.921 4.435 -3.573 1.00 0.00 C ATOM 114 OG1 THR A 8 0.497 3.452 -4.495 1.00 0.00 O ATOM 115 CG2 THR A 8 1.769 5.457 -4.340 1.00 0.00 C ATOM 0 H THR A 8 1.112 5.482 -1.322 1.00 0.00 H new ATOM 0 HA THR A 8 1.119 2.795 -2.230 1.00 0.00 H new ATOM 0 HB THR A 8 0.095 4.988 -3.127 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.047 3.885 -5.250 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.180 5.882 -5.153 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.080 6.253 -3.663 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.650 4.964 -4.750 1.00 0.00 H new ATOM 123 N PHE A 9 3.942 4.466 -2.476 1.00 0.00 N ATOM 124 CA PHE A 9 5.368 4.346 -2.712 1.00 0.00 C ATOM 125 C PHE A 9 5.952 3.268 -1.798 1.00 0.00 C ATOM 126 O PHE A 9 6.572 2.323 -2.275 1.00 0.00 O ATOM 127 CB PHE A 9 6.038 5.706 -2.498 1.00 0.00 C ATOM 128 CG PHE A 9 7.479 5.726 -2.949 1.00 0.00 C ATOM 129 CD1 PHE A 9 7.773 5.836 -4.320 1.00 0.00 C ATOM 130 CD2 PHE A 9 8.518 5.534 -2.022 1.00 0.00 C ATOM 131 CE1 PHE A 9 9.103 5.771 -4.764 1.00 0.00 C ATOM 132 CE2 PHE A 9 9.850 5.480 -2.465 1.00 0.00 C ATOM 133 CZ PHE A 9 10.144 5.595 -3.836 1.00 0.00 C ATOM 0 H PHE A 9 3.653 5.385 -2.142 1.00 0.00 H new ATOM 0 HA PHE A 9 5.555 4.042 -3.742 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.481 6.470 -3.041 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.989 5.968 -1.441 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.973 5.971 -5.033 1.00 0.00 H new ATOM 0 HD2 PHE A 9 8.293 5.428 -0.971 1.00 0.00 H new ATOM 0 HE1 PHE A 9 9.326 5.856 -5.817 1.00 0.00 H new ATOM 0 HE2 PHE A 9 10.650 5.350 -1.751 1.00 0.00 H new ATOM 0 HZ PHE A 9 11.168 5.548 -4.175 1.00 0.00 H new ATOM 143 N ALA A 10 5.723 3.385 -0.488 1.00 0.00 N ATOM 144 CA ALA A 10 6.183 2.412 0.494 1.00 0.00 C ATOM 145 C ALA A 10 5.681 1.012 0.133 1.00 0.00 C ATOM 146 O ALA A 10 6.457 0.055 0.124 1.00 0.00 O ATOM 147 CB ALA A 10 5.695 2.822 1.886 1.00 0.00 C ATOM 0 H ALA A 10 5.209 4.166 -0.080 1.00 0.00 H new ATOM 0 HA ALA A 10 7.273 2.388 0.495 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.039 2.094 2.621 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.092 3.806 2.136 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.606 2.858 1.894 1.00 0.00 H new ATOM 153 N ALA A 11 4.387 0.899 -0.183 1.00 0.00 N ATOM 154 CA ALA A 11 3.792 -0.360 -0.601 1.00 0.00 C ATOM 155 C ALA A 11 4.566 -0.935 -1.788 1.00 0.00 C ATOM 156 O ALA A 11 5.050 -2.060 -1.709 1.00 0.00 O ATOM 157 CB ALA A 11 2.313 -0.156 -0.942 1.00 0.00 C ATOM 0 H ALA A 11 3.730 1.679 -0.154 1.00 0.00 H new ATOM 0 HA ALA A 11 3.850 -1.077 0.218 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.877 -1.105 -1.254 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.785 0.215 -0.063 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.223 0.568 -1.752 1.00 0.00 H new ATOM 163 N ARG A 12 4.717 -0.166 -2.871 1.00 0.00 N ATOM 164 CA ARG A 12 5.448 -0.610 -4.053 1.00 0.00 C ATOM 165 C ARG A 12 6.867 -1.050 -3.686 1.00 0.00 C ATOM 166 O ARG A 12 7.318 -2.110 -4.112 1.00 0.00 O ATOM 167 CB ARG A 12 5.498 0.507 -5.105 1.00 0.00 C ATOM 168 CG ARG A 12 4.209 0.621 -5.932 1.00 0.00 C ATOM 169 CD ARG A 12 4.194 -0.271 -7.188 1.00 0.00 C ATOM 170 NE ARG A 12 3.845 -1.674 -6.909 1.00 0.00 N ATOM 171 CZ ARG A 12 4.697 -2.695 -6.722 1.00 0.00 C ATOM 172 NH1 ARG A 12 6.019 -2.514 -6.695 1.00 0.00 N ATOM 173 NH2 ARG A 12 4.225 -3.927 -6.519 1.00 0.00 N ATOM 0 H ARG A 12 4.336 0.777 -2.949 1.00 0.00 H new ATOM 0 HA ARG A 12 4.920 -1.466 -4.473 1.00 0.00 H new ATOM 0 HB2 ARG A 12 5.687 1.458 -4.607 1.00 0.00 H new ATOM 0 HB3 ARG A 12 6.337 0.327 -5.776 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.360 0.358 -5.301 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.073 1.659 -6.234 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.481 0.137 -7.905 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.176 -0.236 -7.660 1.00 0.00 H new ATOM 0 HE ARG A 12 2.851 -1.894 -6.852 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.408 -1.579 -6.818 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.640 -3.310 -6.551 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.218 -4.092 -6.506 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.871 -4.704 -6.377 1.00 0.00 H new ATOM 187 N VAL A 13 7.575 -0.238 -2.900 1.00 0.00 N ATOM 188 CA VAL A 13 8.937 -0.530 -2.479 1.00 0.00 C ATOM 189 C VAL A 13 9.006 -1.880 -1.772 1.00 0.00 C ATOM 190 O VAL A 13 9.866 -2.693 -2.096 1.00 0.00 O ATOM 191 CB VAL A 13 9.448 0.607 -1.584 1.00 0.00 C ATOM 192 CG1 VAL A 13 10.687 0.185 -0.784 1.00 0.00 C ATOM 193 CG2 VAL A 13 9.784 1.807 -2.472 1.00 0.00 C ATOM 0 H VAL A 13 7.214 0.644 -2.538 1.00 0.00 H new ATOM 0 HA VAL A 13 9.582 -0.595 -3.355 1.00 0.00 H new ATOM 0 HB VAL A 13 8.671 0.866 -0.865 1.00 0.00 H new ATOM 0 HG11 VAL A 13 11.019 1.016 -0.162 1.00 0.00 H new ATOM 0 HG12 VAL A 13 10.438 -0.666 -0.150 1.00 0.00 H new ATOM 0 HG13 VAL A 13 11.485 -0.096 -1.471 1.00 0.00 H new ATOM 0 HG21 VAL A 13 10.149 2.627 -1.853 1.00 0.00 H new ATOM 0 HG22 VAL A 13 10.553 1.524 -3.190 1.00 0.00 H new ATOM 0 HG23 VAL A 13 8.889 2.127 -3.006 1.00 0.00 H new ATOM 203 N GLY A 14 8.123 -2.126 -0.801 1.00 0.00 N ATOM 204 CA GLY A 14 8.050 -3.435 -0.168 1.00 0.00 C ATOM 205 C GLY A 14 7.694 -4.506 -1.201 1.00 0.00 C ATOM 206 O GLY A 14 8.259 -5.604 -1.214 1.00 0.00 O ATOM 0 H GLY A 14 7.458 -1.441 -0.442 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.005 -3.674 0.299 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.302 -3.422 0.625 1.00 0.00 H new ATOM 210 N ALA A 15 6.753 -4.171 -2.085 1.00 0.00 N ATOM 211 CA ALA A 15 6.133 -5.096 -3.028 1.00 0.00 C ATOM 212 C ALA A 15 7.001 -5.243 -4.280 1.00 0.00 C ATOM 213 O ALA A 15 6.562 -5.021 -5.410 1.00 0.00 O ATOM 214 CB ALA A 15 4.714 -4.627 -3.355 1.00 0.00 C ATOM 0 H ALA A 15 6.392 -3.220 -2.165 1.00 0.00 H new ATOM 0 HA ALA A 15 6.057 -6.085 -2.576 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.255 -5.321 -4.059 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.122 -4.594 -2.440 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.753 -3.632 -3.798 1.00 0.00 H new ATOM 220 N LYS A 16 8.234 -5.683 -4.042 1.00 0.00 N ATOM 221 CA LYS A 16 9.193 -6.151 -5.025 1.00 0.00 C ATOM 222 C LYS A 16 10.069 -7.216 -4.352 1.00 0.00 C ATOM 223 O LYS A 16 10.006 -8.385 -4.727 1.00 0.00 O ATOM 224 CB LYS A 16 9.900 -4.978 -5.734 1.00 0.00 C ATOM 225 CG LYS A 16 11.088 -5.408 -6.612 1.00 0.00 C ATOM 226 CD LYS A 16 10.650 -6.366 -7.733 1.00 0.00 C ATOM 227 CE LYS A 16 11.817 -6.740 -8.655 1.00 0.00 C ATOM 228 NZ LYS A 16 12.821 -7.568 -7.963 1.00 0.00 N ATOM 0 H LYS A 16 8.609 -5.723 -3.094 1.00 0.00 H new ATOM 0 HA LYS A 16 8.719 -6.652 -5.869 1.00 0.00 H new ATOM 0 HB2 LYS A 16 9.175 -4.450 -6.353 1.00 0.00 H new ATOM 0 HB3 LYS A 16 10.252 -4.271 -4.983 1.00 0.00 H new ATOM 0 HG2 LYS A 16 11.555 -4.526 -7.049 1.00 0.00 H new ATOM 0 HG3 LYS A 16 11.842 -5.894 -5.992 1.00 0.00 H new ATOM 0 HD2 LYS A 16 10.230 -7.271 -7.294 1.00 0.00 H new ATOM 0 HD3 LYS A 16 9.859 -5.900 -8.320 1.00 0.00 H new ATOM 0 HE2 LYS A 16 11.436 -7.280 -9.522 1.00 0.00 H new ATOM 0 HE3 LYS A 16 12.290 -5.832 -9.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 13.549 -7.870 -8.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 13.264 -7.013 -7.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 12.359 -8.406 -7.556 1.00 0.00 H new ATOM 242 N PRO A 17 10.801 -6.845 -3.300 1.00 0.00 N ATOM 243 CA PRO A 17 11.341 -7.724 -2.282 1.00 0.00 C ATOM 244 C PRO A 17 10.360 -8.812 -1.888 1.00 0.00 C ATOM 245 O PRO A 17 10.582 -10.004 -2.087 1.00 0.00 O ATOM 246 CB PRO A 17 11.754 -6.799 -1.129 1.00 0.00 C ATOM 247 CG PRO A 17 12.110 -5.500 -1.858 1.00 0.00 C ATOM 248 CD PRO A 17 11.126 -5.476 -3.029 1.00 0.00 C ATOM 0 HA PRO A 17 12.203 -8.289 -2.637 1.00 0.00 H new ATOM 0 HB2 PRO A 17 10.944 -6.654 -0.414 1.00 0.00 H new ATOM 0 HB3 PRO A 17 12.602 -7.198 -0.573 1.00 0.00 H new ATOM 0 HG2 PRO A 17 11.989 -4.630 -1.213 1.00 0.00 H new ATOM 0 HG3 PRO A 17 13.145 -5.501 -2.201 1.00 0.00 H new ATOM 0 HD2 PRO A 17 10.232 -4.906 -2.776 1.00 0.00 H new ATOM 0 HD3 PRO A 17 11.571 -5.000 -3.903 1.00 0.00 H new ATOM 256 N ALA A 18 9.220 -8.355 -1.409 1.00 0.00 N ATOM 257 CA ALA A 18 8.098 -9.186 -0.980 1.00 0.00 C ATOM 258 C ALA A 18 7.289 -9.696 -2.183 1.00 0.00 C ATOM 259 O ALA A 18 6.062 -9.732 -2.136 1.00 0.00 O ATOM 260 CB ALA A 18 7.218 -8.388 -0.012 1.00 0.00 C ATOM 0 H ALA A 18 9.037 -7.357 -1.301 1.00 0.00 H new ATOM 0 HA ALA A 18 8.484 -10.065 -0.464 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.379 -9.005 0.310 1.00 0.00 H new ATOM 0 HB2 ALA A 18 7.807 -8.094 0.857 1.00 0.00 H new ATOM 0 HB3 ALA A 18 6.841 -7.497 -0.514 1.00 0.00 H new ATOM 266 N VAL A 19 7.980 -10.095 -3.256 1.00 0.00 N ATOM 267 CA VAL A 19 7.415 -10.715 -4.453 1.00 0.00 C ATOM 268 C VAL A 19 8.444 -11.683 -5.014 1.00 0.00 C ATOM 269 O VAL A 19 8.194 -12.866 -5.247 1.00 0.00 O ATOM 270 CB VAL A 19 6.990 -9.666 -5.508 1.00 0.00 C ATOM 271 CG1 VAL A 19 6.352 -10.357 -6.722 1.00 0.00 C ATOM 272 CG2 VAL A 19 5.989 -8.640 -4.964 1.00 0.00 C ATOM 0 H VAL A 19 8.993 -9.989 -3.314 1.00 0.00 H new ATOM 0 HA VAL A 19 6.505 -11.252 -4.185 1.00 0.00 H new ATOM 0 HB VAL A 19 7.901 -9.139 -5.791 1.00 0.00 H new ATOM 0 HG11 VAL A 19 6.058 -9.606 -7.455 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.072 -11.041 -7.171 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.472 -10.915 -6.402 1.00 0.00 H new ATOM 0 HG21 VAL A 19 5.730 -7.932 -5.751 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.089 -9.154 -4.627 1.00 0.00 H new ATOM 0 HG23 VAL A 19 6.436 -8.104 -4.127 1.00 0.00 H new ATOM 282 N ARG A 20 9.612 -11.105 -5.229 1.00 0.00 N ATOM 283 CA ARG A 20 10.866 -11.677 -5.704 1.00 0.00 C ATOM 284 C ARG A 20 10.776 -12.061 -7.185 1.00 0.00 C ATOM 285 O ARG A 20 11.630 -11.675 -7.979 1.00 0.00 O ATOM 286 CB ARG A 20 11.259 -12.895 -4.849 1.00 0.00 C ATOM 287 CG ARG A 20 12.758 -13.202 -4.984 1.00 0.00 C ATOM 288 CD ARG A 20 13.043 -14.693 -4.784 1.00 0.00 C ATOM 289 NE ARG A 20 12.620 -15.463 -5.961 1.00 0.00 N ATOM 290 CZ ARG A 20 12.858 -16.766 -6.157 1.00 0.00 C ATOM 291 NH1 ARG A 20 13.411 -17.527 -5.208 1.00 0.00 N ATOM 292 NH2 ARG A 20 12.541 -17.327 -7.323 1.00 0.00 N ATOM 0 H ARG A 20 9.720 -10.106 -5.055 1.00 0.00 H new ATOM 0 HA ARG A 20 11.642 -10.918 -5.605 1.00 0.00 H new ATOM 0 HB2 ARG A 20 11.016 -12.704 -3.804 1.00 0.00 H new ATOM 0 HB3 ARG A 20 10.677 -13.763 -5.158 1.00 0.00 H new ATOM 0 HG2 ARG A 20 13.107 -12.892 -5.969 1.00 0.00 H new ATOM 0 HG3 ARG A 20 13.317 -12.621 -4.250 1.00 0.00 H new ATOM 0 HD2 ARG A 20 14.108 -14.845 -4.607 1.00 0.00 H new ATOM 0 HD3 ARG A 20 12.518 -15.053 -3.899 1.00 0.00 H new ATOM 0 HE ARG A 20 12.104 -14.966 -6.687 1.00 0.00 H new ATOM 0 HH11 ARG A 20 13.663 -17.118 -4.308 1.00 0.00 H new ATOM 0 HH12 ARG A 20 13.582 -18.517 -5.383 1.00 0.00 H new ATOM 0 HH21 ARG A 20 12.119 -16.764 -8.062 1.00 0.00 H new ATOM 0 HH22 ARG A 20 12.720 -18.319 -7.477 1.00 0.00 H new ATOM 306 N GLY A 21 9.763 -12.857 -7.532 1.00 0.00 N ATOM 307 CA GLY A 21 9.676 -13.626 -8.760 1.00 0.00 C ATOM 308 C GLY A 21 9.817 -15.091 -8.363 1.00 0.00 C ATOM 309 O GLY A 21 10.762 -15.767 -8.772 1.00 0.00 O ATOM 0 H GLY A 21 8.947 -12.984 -6.933 1.00 0.00 H new ATOM 0 HA2 GLY A 21 8.725 -13.450 -9.262 1.00 0.00 H new ATOM 0 HA3 GLY A 21 10.462 -13.335 -9.457 1.00 0.00 H new ATOM 313 N ALA A 22 8.906 -15.559 -7.502 1.00 0.00 N ATOM 314 CA ALA A 22 9.019 -16.817 -6.772 1.00 0.00 C ATOM 315 C ALA A 22 8.720 -18.032 -7.660 1.00 0.00 C ATOM 316 O ALA A 22 7.812 -18.807 -7.376 1.00 0.00 O ATOM 317 CB ALA A 22 8.078 -16.760 -5.563 1.00 0.00 C ATOM 0 H ALA A 22 8.045 -15.054 -7.291 1.00 0.00 H new ATOM 0 HA ALA A 22 10.048 -16.942 -6.435 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.148 -17.693 -5.003 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.363 -15.928 -4.919 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.053 -16.619 -5.906 1.00 0.00 H new ATOM 323 N ARG A 23 9.505 -18.208 -8.725 1.00 0.00 N ATOM 324 CA ARG A 23 9.496 -19.401 -9.556 1.00 0.00 C ATOM 325 C ARG A 23 10.476 -20.423 -8.953 1.00 0.00 C ATOM 326 O ARG A 23 10.053 -21.313 -8.216 1.00 0.00 O ATOM 327 CB ARG A 23 9.657 -18.990 -11.033 1.00 0.00 C ATOM 328 CG ARG A 23 9.820 -20.175 -11.985 1.00 0.00 C ATOM 329 CD ARG A 23 8.492 -20.664 -12.571 1.00 0.00 C ATOM 330 NE ARG A 23 7.929 -19.699 -13.524 1.00 0.00 N ATOM 331 CZ ARG A 23 8.354 -19.537 -14.787 1.00 0.00 C ATOM 332 NH1 ARG A 23 9.374 -20.256 -15.273 1.00 0.00 N ATOM 333 NH2 ARG A 23 7.745 -18.641 -15.569 1.00 0.00 N ATOM 0 H ARG A 23 10.177 -17.506 -9.036 1.00 0.00 H new ATOM 0 HA ARG A 23 8.547 -19.938 -9.563 1.00 0.00 H new ATOM 0 HB2 ARG A 23 8.786 -18.408 -11.336 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.525 -18.337 -11.127 1.00 0.00 H new ATOM 0 HG2 ARG A 23 10.486 -19.890 -12.799 1.00 0.00 H new ATOM 0 HG3 ARG A 23 10.300 -20.997 -11.453 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.645 -21.621 -13.070 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.780 -20.836 -11.764 1.00 0.00 H new ATOM 0 HE ARG A 23 7.160 -19.110 -13.204 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.843 -20.941 -14.681 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.682 -20.118 -16.236 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.968 -18.091 -15.204 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.057 -18.507 -16.531 1.00 0.00 H new ATOM 347 N PRO A 24 11.779 -20.324 -9.229 1.00 0.00 N ATOM 348 CA PRO A 24 12.795 -21.183 -8.688 1.00 0.00 C ATOM 349 C PRO A 24 12.899 -20.979 -7.188 1.00 0.00 C ATOM 350 O PRO A 24 13.282 -19.927 -6.677 1.00 0.00 O ATOM 351 CB PRO A 24 14.094 -20.859 -9.399 1.00 0.00 C ATOM 352 CG PRO A 24 13.858 -19.466 -9.989 1.00 0.00 C ATOM 353 CD PRO A 24 12.339 -19.405 -10.159 1.00 0.00 C ATOM 0 HA PRO A 24 12.553 -22.234 -8.847 1.00 0.00 H new ATOM 0 HB2 PRO A 24 14.938 -20.862 -8.709 1.00 0.00 H new ATOM 0 HB3 PRO A 24 14.316 -21.589 -10.177 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.220 -18.682 -9.324 1.00 0.00 H new ATOM 0 HG3 PRO A 24 14.374 -19.340 -10.941 1.00 0.00 H new ATOM 0 HD2 PRO A 24 11.970 -18.396 -9.974 1.00 0.00 H new ATOM 0 HD3 PRO A 24 12.054 -19.666 -11.178 1.00 0.00 H new ATOM 361 N ALA A 25 12.521 -22.051 -6.529 1.00 0.00 N ATOM 362 CA ALA A 25 12.427 -22.260 -5.096 1.00 0.00 C ATOM 363 C ALA A 25 12.224 -23.757 -4.878 1.00 0.00 C ATOM 364 O ALA A 25 11.963 -24.474 -5.842 1.00 0.00 O ATOM 365 CB ALA A 25 11.255 -21.453 -4.526 1.00 0.00 C ATOM 0 H ALA A 25 12.241 -22.890 -7.037 1.00 0.00 H new ATOM 0 HA ALA A 25 13.329 -21.924 -4.584 1.00 0.00 H new ATOM 0 HB1 ALA A 25 11.191 -21.615 -3.450 1.00 0.00 H new ATOM 0 HB2 ALA A 25 11.413 -20.393 -4.725 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.327 -21.776 -4.998 1.00 0.00 H new ATOM 371 N SER A 26 12.362 -24.232 -3.639 1.00 0.00 N ATOM 372 CA SER A 26 12.348 -25.648 -3.302 1.00 0.00 C ATOM 373 C SER A 26 10.948 -26.264 -3.428 1.00 0.00 C ATOM 374 O SER A 26 10.335 -26.626 -2.427 1.00 0.00 O ATOM 375 CB SER A 26 12.892 -25.797 -1.878 1.00 0.00 C ATOM 376 OG SER A 26 14.043 -24.982 -1.732 1.00 0.00 O ATOM 0 H SER A 26 12.489 -23.627 -2.828 1.00 0.00 H new ATOM 0 HA SER A 26 12.976 -26.192 -4.008 1.00 0.00 H new ATOM 0 HB2 SER A 26 12.132 -25.507 -1.153 1.00 0.00 H new ATOM 0 HB3 SER A 26 13.142 -26.839 -1.678 1.00 0.00 H new ATOM 0 HG SER A 26 14.394 -25.072 -0.822 1.00 0.00 H new ATOM 382 N ARG A 27 10.446 -26.400 -4.657 1.00 0.00 N ATOM 383 CA ARG A 27 9.227 -27.152 -4.942 1.00 0.00 C ATOM 384 C ARG A 27 9.511 -28.640 -4.793 1.00 0.00 C ATOM 385 O ARG A 27 8.838 -29.381 -4.081 1.00 0.00 O ATOM 386 CB ARG A 27 8.713 -26.790 -6.342 1.00 0.00 C ATOM 387 CG ARG A 27 8.202 -25.340 -6.380 1.00 0.00 C ATOM 388 CD ARG A 27 8.861 -24.524 -7.494 1.00 0.00 C ATOM 389 NE ARG A 27 8.581 -25.085 -8.820 1.00 0.00 N ATOM 390 CZ ARG A 27 9.083 -24.578 -9.954 1.00 0.00 C ATOM 391 NH1 ARG A 27 9.867 -23.500 -9.939 1.00 0.00 N ATOM 392 NH2 ARG A 27 8.810 -25.124 -11.138 1.00 0.00 N ATOM 0 H ARG A 27 10.877 -25.989 -5.485 1.00 0.00 H new ATOM 0 HA ARG A 27 8.441 -26.892 -4.233 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.513 -26.917 -7.072 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.910 -27.470 -6.626 1.00 0.00 H new ATOM 0 HG2 ARG A 27 7.121 -25.341 -6.523 1.00 0.00 H new ATOM 0 HG3 ARG A 27 8.396 -24.863 -5.419 1.00 0.00 H new ATOM 0 HD2 ARG A 27 8.503 -23.495 -7.452 1.00 0.00 H new ATOM 0 HD3 ARG A 27 9.939 -24.493 -7.333 1.00 0.00 H new ATOM 0 HE ARG A 27 7.974 -25.902 -8.882 1.00 0.00 H new ATOM 0 HH11 ARG A 27 10.094 -23.047 -9.054 1.00 0.00 H new ATOM 0 HH12 ARG A 27 10.240 -23.128 -10.813 1.00 0.00 H new ATOM 0 HH21 ARG A 27 8.208 -25.945 -11.194 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.203 -24.721 -11.988 1.00 0.00 H new ATOM 406 N MET A 28 10.582 -29.008 -5.467 1.00 0.00 N ATOM 407 CA MET A 28 11.466 -30.112 -5.144 1.00 0.00 C ATOM 408 C MET A 28 12.778 -29.430 -4.746 1.00 0.00 C ATOM 409 O MET A 28 12.868 -28.866 -3.658 1.00 0.00 O ATOM 410 CB MET A 28 11.565 -31.084 -6.339 1.00 0.00 C ATOM 411 CG MET A 28 11.417 -30.423 -7.723 1.00 0.00 C ATOM 412 SD MET A 28 11.704 -31.514 -9.141 1.00 0.00 S ATOM 413 CE MET A 28 13.509 -31.598 -9.127 1.00 0.00 C ATOM 0 H MET A 28 10.878 -28.513 -6.308 1.00 0.00 H new ATOM 0 HA MET A 28 11.122 -30.749 -4.330 1.00 0.00 H new ATOM 0 HB2 MET A 28 12.528 -31.593 -6.296 1.00 0.00 H new ATOM 0 HB3 MET A 28 10.795 -31.848 -6.233 1.00 0.00 H new ATOM 0 HG2 MET A 28 10.412 -30.008 -7.803 1.00 0.00 H new ATOM 0 HG3 MET A 28 12.113 -29.586 -7.783 1.00 0.00 H new ATOM 0 HE1 MET A 28 13.891 -31.387 -10.126 1.00 0.00 H new ATOM 0 HE2 MET A 28 13.902 -30.862 -8.425 1.00 0.00 H new ATOM 0 HE3 MET A 28 13.824 -32.596 -8.821 1.00 0.00 H new ATOM 423 N SER A 29 13.722 -29.330 -5.684 1.00 0.00 N ATOM 424 CA SER A 29 14.501 -28.109 -5.819 1.00 0.00 C ATOM 425 C SER A 29 13.634 -27.125 -6.621 1.00 0.00 C ATOM 426 O SER A 29 12.403 -27.203 -6.583 1.00 0.00 O ATOM 427 CB SER A 29 15.827 -28.434 -6.525 1.00 0.00 C ATOM 428 OG SER A 29 16.671 -27.298 -6.554 1.00 0.00 O ATOM 0 H SER A 29 13.959 -30.068 -6.347 1.00 0.00 H new ATOM 0 HA SER A 29 14.757 -27.664 -4.857 1.00 0.00 H new ATOM 0 HB2 SER A 29 16.328 -29.252 -6.008 1.00 0.00 H new ATOM 0 HB3 SER A 29 15.630 -28.772 -7.542 1.00 0.00 H new ATOM 0 HG SER A 29 17.510 -27.526 -7.006 1.00 0.00 H new ATOM 434 N CYS A 30 14.267 -26.269 -7.422 1.00 0.00 N ATOM 435 CA CYS A 30 13.594 -25.700 -8.583 1.00 0.00 C ATOM 436 C CYS A 30 13.348 -26.807 -9.613 1.00 0.00 C ATOM 437 O CYS A 30 13.717 -27.964 -9.403 1.00 0.00 O ATOM 438 CB CYS A 30 14.429 -24.576 -9.203 1.00 0.00 C ATOM 439 SG CYS A 30 15.869 -25.267 -10.056 1.00 0.00 S ATOM 0 H CYS A 30 15.230 -25.959 -7.290 1.00 0.00 H new ATOM 0 HA CYS A 30 12.642 -25.274 -8.267 1.00 0.00 H new ATOM 0 HB2 CYS A 30 13.821 -24.005 -9.905 1.00 0.00 H new ATOM 0 HB3 CYS A 30 14.754 -23.884 -8.427 1.00 0.00 H new ATOM 0 HG CYS A 30 16.567 -24.303 -10.579 1.00 0.00 H new ATOM 445 N MET A 31 12.728 -26.436 -10.733 1.00 0.00 N ATOM 446 CA MET A 31 12.493 -27.324 -11.863 1.00 0.00 C ATOM 447 C MET A 31 12.569 -26.495 -13.145 1.00 0.00 C ATOM 448 O MET A 31 13.379 -26.776 -14.026 1.00 0.00 O ATOM 449 CB MET A 31 11.142 -28.032 -11.667 1.00 0.00 C ATOM 450 CG MET A 31 10.841 -29.078 -12.748 1.00 0.00 C ATOM 451 SD MET A 31 10.222 -28.432 -14.324 1.00 0.00 S ATOM 452 CE MET A 31 10.155 -29.963 -15.278 1.00 0.00 C ATOM 0 H MET A 31 12.370 -25.492 -10.879 1.00 0.00 H new ATOM 0 HA MET A 31 13.248 -28.107 -11.936 1.00 0.00 H new ATOM 0 HB2 MET A 31 11.132 -28.516 -10.690 1.00 0.00 H new ATOM 0 HB3 MET A 31 10.347 -27.287 -11.661 1.00 0.00 H new ATOM 0 HG2 MET A 31 11.752 -29.644 -12.942 1.00 0.00 H new ATOM 0 HG3 MET A 31 10.108 -29.781 -12.352 1.00 0.00 H new ATOM 0 HE1 MET A 31 9.792 -29.750 -16.283 1.00 0.00 H new ATOM 0 HE2 MET A 31 11.152 -30.399 -15.337 1.00 0.00 H new ATOM 0 HE3 MET A 31 9.480 -30.666 -14.790 1.00 0.00 H new ATOM 462 N ALA A 32 11.751 -25.447 -13.212 1.00 0.00 N ATOM 463 CA ALA A 32 11.729 -24.426 -14.241 1.00 0.00 C ATOM 464 C ALA A 32 10.969 -23.251 -13.632 1.00 0.00 C ATOM 465 O ALA A 32 10.968 -22.161 -14.240 1.00 0.00 O ATOM 466 CB ALA A 32 11.031 -24.947 -15.500 1.00 0.00 C ATOM 467 OXT ALA A 32 10.388 -23.477 -12.543 1.00 0.00 O ATOM 0 H ALA A 32 11.041 -25.283 -12.498 1.00 0.00 H new ATOM 0 HA ALA A 32 12.733 -24.132 -14.547 1.00 0.00 H new ATOM 0 HB1 ALA A 32 11.024 -24.167 -16.261 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.566 -25.818 -15.878 1.00 0.00 H new ATOM 0 HB3 ALA A 32 10.006 -25.227 -15.258 1.00 0.00 H new TER 473 ALA A 32