USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=9 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 8 THR OG1 : rot -159:sc= 0.95 USER MOD Set 1.2: A 30 CYS SG : rot -7:sc= 0.65 USER MOD Single : A 1 MET CE :methyl 176:sc= 0 (180deg=-0.0153) USER MOD Single : A 1 MET N :NH3+ 156:sc= 1.04 (180deg=0.621) 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 79:sc= 1.22 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.04 USER MOD Single : A 28 MET CE :methyl -177:sc= 0 (180deg=-0.0156) USER MOD Single : A 29 SER OG : rot 49:sc= 1.94 USER MOD Single : A 31 MET CE :methyl 169:sc= -0.0263 (180deg=-0.222) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -4.063 13.434 0.189 1.00 0.00 N ATOM 2 CA MET A 1 -2.900 14.198 0.679 1.00 0.00 C ATOM 3 C MET A 1 -1.639 13.379 0.398 1.00 0.00 C ATOM 4 O MET A 1 -1.772 12.223 0.000 1.00 0.00 O ATOM 5 CB MET A 1 -3.015 14.508 2.184 1.00 0.00 C ATOM 6 CG MET A 1 -4.028 15.614 2.519 1.00 0.00 C ATOM 7 SD MET A 1 -5.773 15.278 2.169 1.00 0.00 S ATOM 8 CE MET A 1 -6.132 14.028 3.425 1.00 0.00 C ATOM 0 H1 MET A 1 -4.917 13.735 0.701 1.00 0.00 H new ATOM 0 H2 MET A 1 -4.189 13.609 -0.828 1.00 0.00 H new ATOM 0 H3 MET A 1 -3.904 12.419 0.349 1.00 0.00 H new ATOM 0 HA MET A 1 -2.857 15.156 0.161 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.299 13.597 2.711 1.00 0.00 H new ATOM 0 HB3 MET A 1 -2.035 14.801 2.560 1.00 0.00 H new ATOM 0 HG2 MET A 1 -3.936 15.846 3.580 1.00 0.00 H new ATOM 0 HG3 MET A 1 -3.741 16.511 1.971 1.00 0.00 H new ATOM 0 HE1 MET A 1 -7.190 13.768 3.388 1.00 0.00 H new ATOM 0 HE2 MET A 1 -5.533 13.138 3.234 1.00 0.00 H new ATOM 0 HE3 MET A 1 -5.890 14.423 4.411 1.00 0.00 H new ATOM 20 N ALA A 2 -0.447 13.954 0.606 1.00 0.00 N ATOM 21 CA ALA A 2 0.829 13.333 0.243 1.00 0.00 C ATOM 22 C ALA A 2 1.024 11.940 0.831 1.00 0.00 C ATOM 23 O ALA A 2 1.666 11.075 0.242 1.00 0.00 O ATOM 24 CB ALA A 2 1.980 14.259 0.642 1.00 0.00 C ATOM 0 H ALA A 2 -0.343 14.873 1.036 1.00 0.00 H new ATOM 0 HA ALA A 2 0.818 13.194 -0.838 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.929 13.797 0.372 1.00 0.00 H new ATOM 0 HB2 ALA A 2 1.879 15.211 0.121 1.00 0.00 H new ATOM 0 HB3 ALA A 2 1.953 14.430 1.718 1.00 0.00 H new ATOM 30 N MET A 3 0.405 11.745 1.983 1.00 0.00 N ATOM 31 CA MET A 3 0.277 10.477 2.686 1.00 0.00 C ATOM 32 C MET A 3 -0.089 9.346 1.722 1.00 0.00 C ATOM 33 O MET A 3 0.478 8.261 1.803 1.00 0.00 O ATOM 34 CB MET A 3 -0.785 10.612 3.784 1.00 0.00 C ATOM 35 CG MET A 3 -0.300 11.503 4.933 1.00 0.00 C ATOM 36 SD MET A 3 1.080 10.826 5.897 1.00 0.00 S ATOM 37 CE MET A 3 1.472 12.256 6.928 1.00 0.00 C ATOM 0 H MET A 3 -0.048 12.510 2.482 1.00 0.00 H new ATOM 0 HA MET A 3 1.237 10.226 3.138 1.00 0.00 H new ATOM 0 HB2 MET A 3 -1.697 11.030 3.359 1.00 0.00 H new ATOM 0 HB3 MET A 3 -1.037 9.624 4.170 1.00 0.00 H new ATOM 0 HG2 MET A 3 0.001 12.467 4.523 1.00 0.00 H new ATOM 0 HG3 MET A 3 -1.137 11.690 5.606 1.00 0.00 H new ATOM 0 HE1 MET A 3 2.305 12.012 7.587 1.00 0.00 H new ATOM 0 HE2 MET A 3 1.746 13.098 6.293 1.00 0.00 H new ATOM 0 HE3 MET A 3 0.601 12.522 7.527 1.00 0.00 H new ATOM 47 N ALA A 4 -1.023 9.592 0.800 1.00 0.00 N ATOM 48 CA ALA A 4 -1.436 8.587 -0.168 1.00 0.00 C ATOM 49 C ALA A 4 -0.261 8.173 -1.058 1.00 0.00 C ATOM 50 O ALA A 4 -0.059 6.986 -1.311 1.00 0.00 O ATOM 51 CB ALA A 4 -2.591 9.133 -1.013 1.00 0.00 C ATOM 0 H ALA A 4 -1.507 10.485 0.708 1.00 0.00 H new ATOM 0 HA ALA A 4 -1.776 7.700 0.366 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -2.900 8.380 -1.738 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.432 9.379 -0.364 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -2.265 10.030 -1.539 1.00 0.00 H new ATOM 57 N MET A 5 0.524 9.147 -1.524 1.00 0.00 N ATOM 58 CA MET A 5 1.650 8.906 -2.412 1.00 0.00 C ATOM 59 C MET A 5 2.751 8.189 -1.632 1.00 0.00 C ATOM 60 O MET A 5 3.288 7.183 -2.089 1.00 0.00 O ATOM 61 CB MET A 5 2.162 10.228 -3.007 1.00 0.00 C ATOM 62 CG MET A 5 1.159 10.895 -3.959 1.00 0.00 C ATOM 63 SD MET A 5 -0.262 11.732 -3.202 1.00 0.00 S ATOM 64 CE MET A 5 -1.102 12.312 -4.692 1.00 0.00 C ATOM 0 H MET A 5 0.390 10.131 -1.290 1.00 0.00 H new ATOM 0 HA MET A 5 1.334 8.276 -3.243 1.00 0.00 H new ATOM 0 HB2 MET A 5 2.395 10.917 -2.195 1.00 0.00 H new ATOM 0 HB3 MET A 5 3.092 10.041 -3.544 1.00 0.00 H new ATOM 0 HG2 MET A 5 1.699 11.624 -4.564 1.00 0.00 H new ATOM 0 HG3 MET A 5 0.780 10.133 -4.640 1.00 0.00 H new ATOM 0 HE1 MET A 5 -2.006 12.853 -4.413 1.00 0.00 H new ATOM 0 HE2 MET A 5 -0.439 12.975 -5.249 1.00 0.00 H new ATOM 0 HE3 MET A 5 -1.368 11.458 -5.315 1.00 0.00 H new ATOM 74 N ARG A 6 3.060 8.683 -0.432 1.00 0.00 N ATOM 75 CA ARG A 6 3.985 8.030 0.484 1.00 0.00 C ATOM 76 C ARG A 6 3.584 6.563 0.671 1.00 0.00 C ATOM 77 O ARG A 6 4.413 5.663 0.525 1.00 0.00 O ATOM 78 CB ARG A 6 3.979 8.778 1.823 1.00 0.00 C ATOM 79 CG ARG A 6 4.652 10.152 1.696 1.00 0.00 C ATOM 80 CD ARG A 6 4.303 11.075 2.871 1.00 0.00 C ATOM 81 NE ARG A 6 4.378 10.395 4.172 1.00 0.00 N ATOM 82 CZ ARG A 6 5.506 10.073 4.821 1.00 0.00 C ATOM 83 NH1 ARG A 6 6.699 10.360 4.290 1.00 0.00 N ATOM 84 NH2 ARG A 6 5.429 9.460 6.006 1.00 0.00 N ATOM 0 H ARG A 6 2.671 9.553 -0.070 1.00 0.00 H new ATOM 0 HA ARG A 6 4.995 8.054 0.074 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.953 8.904 2.167 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.498 8.185 2.576 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.733 10.023 1.646 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.343 10.622 0.762 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.983 11.927 2.872 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.297 11.470 2.730 1.00 0.00 H new ATOM 0 HE ARG A 6 3.496 10.147 4.620 1.00 0.00 H new ATOM 0 HH11 ARG A 6 6.755 10.827 3.385 1.00 0.00 H new ATOM 0 HH12 ARG A 6 7.553 10.112 4.790 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.518 9.241 6.409 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.281 9.211 6.508 1.00 0.00 H new ATOM 98 N SER A 7 2.302 6.326 0.961 1.00 0.00 N ATOM 99 CA SER A 7 1.771 4.991 1.176 1.00 0.00 C ATOM 100 C SER A 7 1.961 4.148 -0.081 1.00 0.00 C ATOM 101 O SER A 7 2.497 3.050 0.002 1.00 0.00 O ATOM 102 CB SER A 7 0.290 5.051 1.568 1.00 0.00 C ATOM 103 OG SER A 7 0.128 5.741 2.790 1.00 0.00 O ATOM 0 H SER A 7 1.604 7.065 1.052 1.00 0.00 H new ATOM 0 HA SER A 7 2.317 4.526 1.997 1.00 0.00 H new ATOM 0 HB2 SER A 7 -0.280 5.550 0.784 1.00 0.00 H new ATOM 0 HB3 SER A 7 -0.109 4.041 1.659 1.00 0.00 H new ATOM 0 HG SER A 7 0.177 6.707 2.629 1.00 0.00 H new ATOM 109 N THR A 8 1.531 4.641 -1.246 1.00 0.00 N ATOM 110 CA THR A 8 1.593 3.854 -2.474 1.00 0.00 C ATOM 111 C THR A 8 3.056 3.519 -2.795 1.00 0.00 C ATOM 112 O THR A 8 3.374 2.404 -3.208 1.00 0.00 O ATOM 113 CB THR A 8 0.862 4.599 -3.615 1.00 0.00 C ATOM 114 OG1 THR A 8 0.113 3.672 -4.371 1.00 0.00 O ATOM 115 CG2 THR A 8 1.787 5.352 -4.579 1.00 0.00 C ATOM 0 H THR A 8 1.139 5.576 -1.361 1.00 0.00 H new ATOM 0 HA THR A 8 1.074 2.904 -2.349 1.00 0.00 H new ATOM 0 HB THR A 8 0.235 5.344 -3.125 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.075 4.048 -5.256 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.190 5.844 -5.346 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.357 6.100 -4.027 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.473 4.648 -5.050 1.00 0.00 H new ATOM 123 N PHE A 9 3.954 4.485 -2.581 1.00 0.00 N ATOM 124 CA PHE A 9 5.371 4.300 -2.824 1.00 0.00 C ATOM 125 C PHE A 9 5.908 3.203 -1.907 1.00 0.00 C ATOM 126 O PHE A 9 6.502 2.236 -2.378 1.00 0.00 O ATOM 127 CB PHE A 9 6.111 5.626 -2.614 1.00 0.00 C ATOM 128 CG PHE A 9 7.551 5.553 -3.069 1.00 0.00 C ATOM 129 CD1 PHE A 9 7.854 5.730 -4.431 1.00 0.00 C ATOM 130 CD2 PHE A 9 8.550 5.116 -2.180 1.00 0.00 C ATOM 131 CE1 PHE A 9 9.155 5.487 -4.902 1.00 0.00 C ATOM 132 CE2 PHE A 9 9.849 4.866 -2.653 1.00 0.00 C ATOM 133 CZ PHE A 9 10.154 5.055 -4.012 1.00 0.00 C ATOM 0 H PHE A 9 3.710 5.413 -2.235 1.00 0.00 H new ATOM 0 HA PHE A 9 5.534 3.987 -3.855 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.598 6.417 -3.161 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.078 5.896 -1.558 1.00 0.00 H new ATOM 0 HD1 PHE A 9 7.085 6.054 -5.116 1.00 0.00 H new ATOM 0 HD2 PHE A 9 8.318 4.973 -1.135 1.00 0.00 H new ATOM 0 HE1 PHE A 9 9.388 5.632 -5.947 1.00 0.00 H new ATOM 0 HE2 PHE A 9 10.615 4.528 -1.971 1.00 0.00 H new ATOM 0 HZ PHE A 9 11.155 4.869 -4.372 1.00 0.00 H new ATOM 143 N ALA A 10 5.666 3.332 -0.598 1.00 0.00 N ATOM 144 CA ALA A 10 6.050 2.321 0.379 1.00 0.00 C ATOM 145 C ALA A 10 5.468 0.956 -0.002 1.00 0.00 C ATOM 146 O ALA A 10 6.136 -0.071 0.130 1.00 0.00 O ATOM 147 CB ALA A 10 5.569 2.746 1.769 1.00 0.00 C ATOM 0 H ALA A 10 5.198 4.142 -0.191 1.00 0.00 H new ATOM 0 HA ALA A 10 7.136 2.230 0.392 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.856 1.990 2.500 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.024 3.700 2.036 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.484 2.851 1.762 1.00 0.00 H new ATOM 153 N ALA A 11 4.221 0.953 -0.484 1.00 0.00 N ATOM 154 CA ALA A 11 3.538 -0.250 -0.920 1.00 0.00 C ATOM 155 C ALA A 11 4.415 -0.950 -1.949 1.00 0.00 C ATOM 156 O ALA A 11 4.767 -2.102 -1.733 1.00 0.00 O ATOM 157 CB ALA A 11 2.141 0.071 -1.472 1.00 0.00 C ATOM 0 H ALA A 11 3.659 1.799 -0.580 1.00 0.00 H new ATOM 0 HA ALA A 11 3.380 -0.917 -0.073 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.655 -0.851 -1.790 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.543 0.547 -0.695 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.232 0.746 -2.323 1.00 0.00 H new ATOM 163 N ARG A 12 4.832 -0.252 -3.012 1.00 0.00 N ATOM 164 CA ARG A 12 5.739 -0.836 -3.998 1.00 0.00 C ATOM 165 C ARG A 12 7.082 -1.214 -3.373 1.00 0.00 C ATOM 166 O ARG A 12 7.577 -2.306 -3.636 1.00 0.00 O ATOM 167 CB ARG A 12 6.010 0.130 -5.163 1.00 0.00 C ATOM 168 CG ARG A 12 4.783 0.724 -5.858 1.00 0.00 C ATOM 169 CD ARG A 12 3.694 -0.308 -6.167 1.00 0.00 C ATOM 170 NE ARG A 12 2.685 0.254 -7.073 1.00 0.00 N ATOM 171 CZ ARG A 12 1.792 1.199 -6.750 1.00 0.00 C ATOM 172 NH1 ARG A 12 1.711 1.673 -5.502 1.00 0.00 N ATOM 173 NH2 ARG A 12 0.984 1.680 -7.699 1.00 0.00 N ATOM 0 H ARG A 12 4.557 0.710 -3.208 1.00 0.00 H new ATOM 0 HA ARG A 12 5.241 -1.731 -4.371 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.621 0.951 -4.790 1.00 0.00 H new ATOM 0 HB3 ARG A 12 6.604 -0.395 -5.911 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.362 1.507 -5.227 1.00 0.00 H new ATOM 0 HG3 ARG A 12 5.097 1.199 -6.788 1.00 0.00 H new ATOM 0 HD2 ARG A 12 4.143 -1.193 -6.619 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.218 -0.630 -5.241 1.00 0.00 H new ATOM 0 HE ARG A 12 2.662 -0.105 -8.028 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.335 1.315 -4.779 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.025 2.393 -5.273 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.052 1.327 -8.654 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.299 2.400 -7.469 1.00 0.00 H new ATOM 187 N VAL A 13 7.695 -0.317 -2.593 1.00 0.00 N ATOM 188 CA VAL A 13 9.075 -0.501 -2.146 1.00 0.00 C ATOM 189 C VAL A 13 9.210 -1.818 -1.378 1.00 0.00 C ATOM 190 O VAL A 13 10.174 -2.554 -1.577 1.00 0.00 O ATOM 191 CB VAL A 13 9.566 0.722 -1.336 1.00 0.00 C ATOM 192 CG1 VAL A 13 9.507 0.575 0.193 1.00 0.00 C ATOM 193 CG2 VAL A 13 11.021 1.024 -1.712 1.00 0.00 C ATOM 0 H VAL A 13 7.256 0.541 -2.260 1.00 0.00 H new ATOM 0 HA VAL A 13 9.726 -0.569 -3.017 1.00 0.00 H new ATOM 0 HB VAL A 13 8.876 1.524 -1.599 1.00 0.00 H new ATOM 0 HG11 VAL A 13 9.874 1.489 0.661 1.00 0.00 H new ATOM 0 HG12 VAL A 13 8.477 0.397 0.502 1.00 0.00 H new ATOM 0 HG13 VAL A 13 10.128 -0.266 0.502 1.00 0.00 H new ATOM 0 HG21 VAL A 13 11.372 1.885 -1.144 1.00 0.00 H new ATOM 0 HG22 VAL A 13 11.643 0.159 -1.482 1.00 0.00 H new ATOM 0 HG23 VAL A 13 11.083 1.242 -2.778 1.00 0.00 H new ATOM 203 N GLY A 14 8.234 -2.124 -0.518 1.00 0.00 N ATOM 204 CA GLY A 14 8.190 -3.406 0.170 1.00 0.00 C ATOM 205 C GLY A 14 7.481 -4.479 -0.661 1.00 0.00 C ATOM 206 O GLY A 14 7.712 -5.666 -0.449 1.00 0.00 O ATOM 0 H GLY A 14 7.465 -1.496 -0.285 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.206 -3.733 0.393 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.676 -3.288 1.124 1.00 0.00 H new ATOM 210 N ALA A 15 6.563 -4.067 -1.544 1.00 0.00 N ATOM 211 CA ALA A 15 5.558 -4.909 -2.186 1.00 0.00 C ATOM 212 C ALA A 15 4.804 -5.697 -1.109 1.00 0.00 C ATOM 213 O ALA A 15 4.475 -6.870 -1.283 1.00 0.00 O ATOM 214 CB ALA A 15 6.210 -5.766 -3.270 1.00 0.00 C ATOM 0 H ALA A 15 6.502 -3.093 -1.841 1.00 0.00 H new ATOM 0 HA ALA A 15 4.810 -4.311 -2.706 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.453 -6.391 -3.744 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.667 -5.119 -4.019 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.975 -6.400 -2.822 1.00 0.00 H new ATOM 220 N LYS A 16 4.526 -5.002 0.004 1.00 0.00 N ATOM 221 CA LYS A 16 4.047 -5.567 1.263 1.00 0.00 C ATOM 222 C LYS A 16 3.257 -4.581 2.140 1.00 0.00 C ATOM 223 O LYS A 16 2.031 -4.667 2.218 1.00 0.00 O ATOM 224 CB LYS A 16 5.184 -6.292 2.020 1.00 0.00 C ATOM 225 CG LYS A 16 5.175 -7.814 1.829 1.00 0.00 C ATOM 226 CD LYS A 16 4.028 -8.482 2.601 1.00 0.00 C ATOM 227 CE LYS A 16 4.060 -9.999 2.396 1.00 0.00 C ATOM 228 NZ LYS A 16 2.897 -10.643 3.031 1.00 0.00 N ATOM 0 H LYS A 16 4.635 -3.989 0.048 1.00 0.00 H new ATOM 0 HA LYS A 16 3.306 -6.321 0.996 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.143 -5.898 1.683 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.102 -6.067 3.083 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.082 -8.046 0.768 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.127 -8.227 2.163 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.112 -8.250 3.663 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.072 -8.083 2.262 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.068 -10.225 1.330 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.980 -10.407 2.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.942 -11.671 2.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.905 -10.445 4.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.022 -10.269 2.612 1.00 0.00 H new ATOM 242 N PRO A 17 3.936 -3.666 2.833 1.00 0.00 N ATOM 243 CA PRO A 17 3.452 -3.008 4.034 1.00 0.00 C ATOM 244 C PRO A 17 2.139 -2.298 3.784 1.00 0.00 C ATOM 245 O PRO A 17 1.072 -2.645 4.290 1.00 0.00 O ATOM 246 CB PRO A 17 4.597 -2.094 4.493 1.00 0.00 C ATOM 247 CG PRO A 17 5.530 -1.974 3.281 1.00 0.00 C ATOM 248 CD PRO A 17 5.265 -3.253 2.486 1.00 0.00 C ATOM 0 HA PRO A 17 3.209 -3.711 4.831 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.222 -1.117 4.799 1.00 0.00 H new ATOM 0 HB3 PRO A 17 5.119 -2.518 5.351 1.00 0.00 H new ATOM 0 HG2 PRO A 17 5.308 -1.084 2.692 1.00 0.00 H new ATOM 0 HG3 PRO A 17 6.574 -1.902 3.586 1.00 0.00 H new ATOM 0 HD2 PRO A 17 5.350 -3.071 1.415 1.00 0.00 H new ATOM 0 HD3 PRO A 17 5.992 -4.026 2.737 1.00 0.00 H new ATOM 256 N ALA A 18 2.262 -1.328 2.907 1.00 0.00 N ATOM 257 CA ALA A 18 1.177 -0.490 2.435 1.00 0.00 C ATOM 258 C ALA A 18 0.416 -1.129 1.266 1.00 0.00 C ATOM 259 O ALA A 18 -0.403 -0.463 0.639 1.00 0.00 O ATOM 260 CB ALA A 18 1.736 0.895 2.104 1.00 0.00 C ATOM 0 H ALA A 18 3.159 -1.089 2.483 1.00 0.00 H new ATOM 0 HA ALA A 18 0.431 -0.382 3.223 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.930 1.537 1.747 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.179 1.332 2.999 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.498 0.804 1.329 1.00 0.00 H new ATOM 266 N VAL A 19 0.634 -2.424 1.010 1.00 0.00 N ATOM 267 CA VAL A 19 -0.196 -3.210 0.097 1.00 0.00 C ATOM 268 C VAL A 19 -1.304 -3.874 0.892 1.00 0.00 C ATOM 269 O VAL A 19 -2.489 -3.787 0.585 1.00 0.00 O ATOM 270 CB VAL A 19 0.634 -4.247 -0.690 1.00 0.00 C ATOM 271 CG1 VAL A 19 -0.240 -5.005 -1.699 1.00 0.00 C ATOM 272 CG2 VAL A 19 1.791 -3.608 -1.460 1.00 0.00 C ATOM 0 H VAL A 19 1.395 -2.956 1.433 1.00 0.00 H new ATOM 0 HA VAL A 19 -0.632 -2.543 -0.647 1.00 0.00 H new ATOM 0 HB VAL A 19 1.036 -4.931 0.057 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.371 -5.728 -2.239 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.037 -5.527 -1.170 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -0.675 -4.299 -2.406 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.342 -4.381 -1.996 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.397 -2.883 -2.172 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.459 -3.104 -0.761 1.00 0.00 H new ATOM 282 N ARG A 20 -0.855 -4.562 1.921 1.00 0.00 N ATOM 283 CA ARG A 20 -1.697 -5.292 2.854 1.00 0.00 C ATOM 284 C ARG A 20 -2.396 -4.297 3.781 1.00 0.00 C ATOM 285 O ARG A 20 -3.619 -4.310 3.891 1.00 0.00 O ATOM 286 CB ARG A 20 -0.860 -6.308 3.647 1.00 0.00 C ATOM 287 CG ARG A 20 -0.645 -7.634 2.896 1.00 0.00 C ATOM 288 CD ARG A 20 0.100 -7.464 1.568 1.00 0.00 C ATOM 289 NE ARG A 20 0.493 -8.757 0.990 1.00 0.00 N ATOM 290 CZ ARG A 20 1.415 -8.900 0.024 1.00 0.00 C ATOM 291 NH1 ARG A 20 1.973 -7.820 -0.531 1.00 0.00 N ATOM 292 NH2 ARG A 20 1.781 -10.122 -0.373 1.00 0.00 N ATOM 0 H ARG A 20 0.139 -4.633 2.141 1.00 0.00 H new ATOM 0 HA ARG A 20 -2.456 -5.852 2.307 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.110 -5.868 3.879 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.353 -6.512 4.598 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.085 -8.318 3.534 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.613 -8.097 2.705 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -0.535 -6.929 0.862 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.988 -6.852 1.726 1.00 0.00 H new ATOM 0 HE ARG A 20 0.037 -9.598 1.345 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.699 -6.888 -0.221 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.673 -7.928 -1.265 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.360 -10.945 0.057 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.481 -10.232 -1.107 1.00 0.00 H new ATOM 306 N GLY A 21 -1.624 -3.446 4.462 1.00 0.00 N ATOM 307 CA GLY A 21 -2.167 -2.526 5.448 1.00 0.00 C ATOM 308 C GLY A 21 -2.933 -1.389 4.777 1.00 0.00 C ATOM 309 O GLY A 21 -4.159 -1.312 4.856 1.00 0.00 O ATOM 0 H GLY A 21 -0.613 -3.380 4.342 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.829 -3.064 6.126 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.357 -2.116 6.052 1.00 0.00 H new ATOM 313 N ALA A 22 -2.209 -0.485 4.114 1.00 0.00 N ATOM 314 CA ALA A 22 -2.776 0.742 3.562 1.00 0.00 C ATOM 315 C ALA A 22 -3.424 0.480 2.201 1.00 0.00 C ATOM 316 O ALA A 22 -3.110 1.139 1.212 1.00 0.00 O ATOM 317 CB ALA A 22 -1.694 1.822 3.477 1.00 0.00 C ATOM 0 H ALA A 22 -1.208 -0.586 3.945 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.562 1.101 4.226 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.123 2.735 3.064 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.302 2.023 4.474 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.886 1.477 2.832 1.00 0.00 H new ATOM 323 N ARG A 23 -4.355 -0.475 2.180 1.00 0.00 N ATOM 324 CA ARG A 23 -5.304 -0.656 1.096 1.00 0.00 C ATOM 325 C ARG A 23 -6.295 0.513 1.139 1.00 0.00 C ATOM 326 O ARG A 23 -6.214 1.412 0.307 1.00 0.00 O ATOM 327 CB ARG A 23 -5.856 -2.088 1.145 1.00 0.00 C ATOM 328 CG ARG A 23 -7.065 -2.348 0.241 1.00 0.00 C ATOM 329 CD ARG A 23 -6.742 -2.560 -1.244 1.00 0.00 C ATOM 330 NE ARG A 23 -5.471 -3.262 -1.453 1.00 0.00 N ATOM 331 CZ ARG A 23 -4.482 -2.790 -2.225 1.00 0.00 C ATOM 332 NH1 ARG A 23 -4.701 -1.902 -3.196 1.00 0.00 N ATOM 333 NH2 ARG A 23 -3.226 -3.176 -2.016 1.00 0.00 N ATOM 0 H ARG A 23 -4.467 -1.154 2.933 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.868 -0.600 0.098 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.059 -2.778 0.868 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.134 -2.319 2.173 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.591 -3.228 0.610 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.751 -1.506 0.330 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.547 -3.129 -1.709 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.705 -1.593 -1.745 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.332 -4.158 -0.986 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.646 -1.560 -3.371 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.924 -1.565 -3.764 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.013 -3.834 -1.266 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.476 -2.814 -2.606 1.00 0.00 H new ATOM 347 N PRO A 24 -7.185 0.544 2.134 1.00 0.00 N ATOM 348 CA PRO A 24 -7.943 1.708 2.557 1.00 0.00 C ATOM 349 C PRO A 24 -7.004 2.615 3.370 1.00 0.00 C ATOM 350 O PRO A 24 -5.864 2.838 2.964 1.00 0.00 O ATOM 351 CB PRO A 24 -9.122 1.092 3.329 1.00 0.00 C ATOM 352 CG PRO A 24 -8.484 -0.119 4.014 1.00 0.00 C ATOM 353 CD PRO A 24 -7.491 -0.600 2.954 1.00 0.00 C ATOM 0 HA PRO A 24 -8.331 2.358 1.773 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.541 1.791 4.052 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.933 0.799 2.662 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.986 0.154 4.945 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.221 -0.884 4.259 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -6.589 -0.997 3.419 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.921 -1.403 2.355 1.00 0.00 H new ATOM 361 N ALA A 25 -7.463 3.118 4.519 1.00 0.00 N ATOM 362 CA ALA A 25 -6.693 3.816 5.551 1.00 0.00 C ATOM 363 C ALA A 25 -6.219 5.193 5.079 1.00 0.00 C ATOM 364 O ALA A 25 -6.601 6.212 5.653 1.00 0.00 O ATOM 365 CB ALA A 25 -5.519 2.953 6.031 1.00 0.00 C ATOM 0 H ALA A 25 -8.449 3.043 4.769 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.358 3.985 6.398 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.961 3.491 6.797 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.899 2.020 6.447 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -4.861 2.733 5.190 1.00 0.00 H new ATOM 371 N SER A 26 -5.380 5.244 4.046 1.00 0.00 N ATOM 372 CA SER A 26 -5.015 6.486 3.381 1.00 0.00 C ATOM 373 C SER A 26 -4.801 6.286 1.882 1.00 0.00 C ATOM 374 O SER A 26 -4.171 7.122 1.237 1.00 0.00 O ATOM 375 CB SER A 26 -3.778 7.091 4.058 1.00 0.00 C ATOM 376 OG SER A 26 -4.005 7.237 5.448 1.00 0.00 O ATOM 0 H SER A 26 -4.934 4.418 3.647 1.00 0.00 H new ATOM 0 HA SER A 26 -5.843 7.188 3.480 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.912 6.451 3.889 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.550 8.061 3.615 1.00 0.00 H new ATOM 0 HG SER A 26 -3.209 7.622 5.871 1.00 0.00 H new ATOM 382 N ARG A 27 -5.369 5.218 1.318 1.00 0.00 N ATOM 383 CA ARG A 27 -5.580 5.066 -0.104 1.00 0.00 C ATOM 384 C ARG A 27 -6.987 4.478 -0.269 1.00 0.00 C ATOM 385 O ARG A 27 -7.910 4.832 0.464 1.00 0.00 O ATOM 386 CB ARG A 27 -4.468 4.194 -0.719 1.00 0.00 C ATOM 387 CG ARG A 27 -3.056 4.726 -0.468 1.00 0.00 C ATOM 388 CD ARG A 27 -2.059 3.989 -1.366 1.00 0.00 C ATOM 389 NE ARG A 27 -2.053 2.540 -1.103 1.00 0.00 N ATOM 390 CZ ARG A 27 -2.091 1.554 -2.014 1.00 0.00 C ATOM 391 NH1 ARG A 27 -2.366 1.798 -3.298 1.00 0.00 N ATOM 392 NH2 ARG A 27 -1.857 0.298 -1.634 1.00 0.00 N ATOM 0 H ARG A 27 -5.700 4.420 1.861 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.524 6.014 -0.640 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.544 3.185 -0.313 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -4.632 4.118 -1.794 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -3.019 5.797 -0.670 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.787 4.590 0.579 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.311 4.168 -2.411 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -1.059 4.392 -1.206 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.016 2.255 -0.124 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.553 2.752 -3.607 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.388 1.031 -3.970 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.651 0.091 -0.657 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -1.884 -0.456 -2.320 1.00 0.00 H new ATOM 406 N MET A 28 -7.119 3.564 -1.218 1.00 0.00 N ATOM 407 CA MET A 28 -8.290 2.782 -1.576 1.00 0.00 C ATOM 408 C MET A 28 -7.775 1.625 -2.431 1.00 0.00 C ATOM 409 O MET A 28 -8.042 0.458 -2.159 1.00 0.00 O ATOM 410 CB MET A 28 -9.348 3.647 -2.289 1.00 0.00 C ATOM 411 CG MET A 28 -8.979 4.363 -3.603 1.00 0.00 C ATOM 412 SD MET A 28 -7.669 5.623 -3.568 1.00 0.00 S ATOM 413 CE MET A 28 -8.447 6.894 -2.544 1.00 0.00 C ATOM 0 H MET A 28 -6.327 3.329 -1.817 1.00 0.00 H new ATOM 0 HA MET A 28 -8.807 2.395 -0.698 1.00 0.00 H new ATOM 0 HB2 MET A 28 -10.208 3.009 -2.494 1.00 0.00 H new ATOM 0 HB3 MET A 28 -9.678 4.409 -1.583 1.00 0.00 H new ATOM 0 HG2 MET A 28 -8.686 3.600 -4.325 1.00 0.00 H new ATOM 0 HG3 MET A 28 -9.883 4.835 -3.988 1.00 0.00 H new ATOM 0 HE1 MET A 28 -7.787 7.759 -2.473 1.00 0.00 H new ATOM 0 HE2 MET A 28 -9.393 7.195 -2.994 1.00 0.00 H new ATOM 0 HE3 MET A 28 -8.631 6.495 -1.546 1.00 0.00 H new ATOM 423 N SER A 29 -6.972 1.999 -3.428 1.00 0.00 N ATOM 424 CA SER A 29 -5.998 1.246 -4.211 1.00 0.00 C ATOM 425 C SER A 29 -5.318 2.287 -5.105 1.00 0.00 C ATOM 426 O SER A 29 -5.768 3.433 -5.138 1.00 0.00 O ATOM 427 CB SER A 29 -6.649 0.151 -5.070 1.00 0.00 C ATOM 428 OG SER A 29 -7.131 -0.915 -4.278 1.00 0.00 O ATOM 0 H SER A 29 -6.996 2.968 -3.745 1.00 0.00 H new ATOM 0 HA SER A 29 -5.299 0.724 -3.557 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.471 0.579 -5.644 1.00 0.00 H new ATOM 0 HB3 SER A 29 -5.922 -0.229 -5.788 1.00 0.00 H new ATOM 0 HG SER A 29 -7.657 -0.557 -3.533 1.00 0.00 H new ATOM 434 N CYS A 30 -4.255 1.915 -5.818 1.00 0.00 N ATOM 435 CA CYS A 30 -3.571 2.789 -6.768 1.00 0.00 C ATOM 436 C CYS A 30 -3.262 2.002 -8.037 1.00 0.00 C ATOM 437 O CYS A 30 -3.732 2.340 -9.121 1.00 0.00 O ATOM 438 CB CYS A 30 -2.288 3.313 -6.128 1.00 0.00 C ATOM 439 SG CYS A 30 -1.358 4.301 -7.315 1.00 0.00 S ATOM 0 H CYS A 30 -3.840 0.986 -5.750 1.00 0.00 H new ATOM 0 HA CYS A 30 -4.204 3.637 -7.029 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.530 3.916 -5.253 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.678 2.478 -5.782 1.00 0.00 H new ATOM 0 HG CYS A 30 -1.917 4.213 -8.485 1.00 0.00 H new ATOM 445 N MET A 31 -2.500 0.922 -7.873 1.00 0.00 N ATOM 446 CA MET A 31 -2.341 -0.155 -8.842 1.00 0.00 C ATOM 447 C MET A 31 -2.186 -1.416 -7.998 1.00 0.00 C ATOM 448 O MET A 31 -3.011 -2.324 -8.058 1.00 0.00 O ATOM 449 CB MET A 31 -1.120 0.048 -9.757 1.00 0.00 C ATOM 450 CG MET A 31 -1.085 1.406 -10.469 1.00 0.00 C ATOM 451 SD MET A 31 0.436 1.752 -11.390 1.00 0.00 S ATOM 452 CE MET A 31 0.460 0.359 -12.540 1.00 0.00 C ATOM 0 H MET A 31 -1.955 0.769 -7.025 1.00 0.00 H new ATOM 0 HA MET A 31 -3.194 -0.203 -9.519 1.00 0.00 H new ATOM 0 HB2 MET A 31 -0.213 -0.061 -9.163 1.00 0.00 H new ATOM 0 HB3 MET A 31 -1.107 -0.743 -10.507 1.00 0.00 H new ATOM 0 HG2 MET A 31 -1.928 1.460 -11.157 1.00 0.00 H new ATOM 0 HG3 MET A 31 -1.229 2.192 -9.727 1.00 0.00 H new ATOM 0 HE1 MET A 31 1.222 0.528 -13.301 1.00 0.00 H new ATOM 0 HE2 MET A 31 0.688 -0.558 -11.996 1.00 0.00 H new ATOM 0 HE3 MET A 31 -0.515 0.265 -13.018 1.00 0.00 H new ATOM 462 N ALA A 32 -1.162 -1.388 -7.141 1.00 0.00 N ATOM 463 CA ALA A 32 -1.227 -2.033 -5.845 1.00 0.00 C ATOM 464 C ALA A 32 -1.980 -1.102 -4.889 1.00 0.00 C ATOM 465 O ALA A 32 -2.467 -0.032 -5.332 1.00 0.00 O ATOM 466 CB ALA A 32 0.193 -2.304 -5.343 1.00 0.00 C ATOM 467 OXT ALA A 32 -2.067 -1.449 -3.693 1.00 0.00 O ATOM 0 H ALA A 32 -0.276 -0.920 -7.332 1.00 0.00 H new ATOM 0 HA ALA A 32 -1.751 -2.987 -5.908 1.00 0.00 H new ATOM 0 HB1 ALA A 32 0.148 -2.789 -4.368 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.710 -2.954 -6.048 1.00 0.00 H new ATOM 0 HB3 ALA A 32 0.734 -1.362 -5.255 1.00 0.00 H new TER 473 ALA A 32