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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 141:sc= 1.5 (180deg=0.398) USER MOD Single : A 3 MET CE :methyl 174:sc= 0 (180deg=-0.0385) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 71:sc= 1.23 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -122:sc= -0.0917 (180deg=-0.792) USER MOD Single : A 26 SER OG : rot 86:sc= 1.23 USER MOD Single : A 28 MET CE :methyl 175:sc= 0 (180deg=-0.034) USER MOD Single : A 29 SER OG : rot 180:sc= 0.412 USER MOD Single : A 30 CYS SG : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -1.800 12.959 -3.583 1.00 0.00 N ATOM 2 CA MET A 1 -1.625 13.723 -2.335 1.00 0.00 C ATOM 3 C MET A 1 -0.519 13.059 -1.520 1.00 0.00 C ATOM 4 O MET A 1 -0.235 11.889 -1.771 1.00 0.00 O ATOM 5 CB MET A 1 -2.912 13.789 -1.496 1.00 0.00 C ATOM 6 CG MET A 1 -4.093 14.466 -2.205 1.00 0.00 C ATOM 7 SD MET A 1 -4.909 13.470 -3.477 1.00 0.00 S ATOM 8 CE MET A 1 -5.813 14.761 -4.361 1.00 0.00 C ATOM 0 H1 MET A 1 -2.812 12.901 -3.815 1.00 0.00 H new ATOM 0 H2 MET A 1 -1.294 13.437 -4.356 1.00 0.00 H new ATOM 0 H3 MET A 1 -1.417 12.000 -3.459 1.00 0.00 H new ATOM 0 HA MET A 1 -1.365 14.749 -2.597 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.203 12.776 -1.217 1.00 0.00 H new ATOM 0 HB3 MET A 1 -2.702 14.326 -0.571 1.00 0.00 H new ATOM 0 HG2 MET A 1 -4.833 14.745 -1.455 1.00 0.00 H new ATOM 0 HG3 MET A 1 -3.739 15.390 -2.662 1.00 0.00 H new ATOM 0 HE1 MET A 1 -6.374 14.315 -5.183 1.00 0.00 H new ATOM 0 HE2 MET A 1 -6.503 15.255 -3.677 1.00 0.00 H new ATOM 0 HE3 MET A 1 -5.108 15.492 -4.757 1.00 0.00 H new ATOM 20 N ALA A 2 0.091 13.798 -0.587 1.00 0.00 N ATOM 21 CA ALA A 2 1.312 13.400 0.104 1.00 0.00 C ATOM 22 C ALA A 2 1.227 11.988 0.657 1.00 0.00 C ATOM 23 O ALA A 2 1.907 11.068 0.217 1.00 0.00 O ATOM 24 CB ALA A 2 1.647 14.432 1.189 1.00 0.00 C ATOM 0 H ALA A 2 -0.261 14.707 -0.288 1.00 0.00 H new ATOM 0 HA ALA A 2 2.128 13.381 -0.618 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.560 14.134 1.705 1.00 0.00 H new ATOM 0 HB2 ALA A 2 1.793 15.409 0.729 1.00 0.00 H new ATOM 0 HB3 ALA A 2 0.827 14.487 1.905 1.00 0.00 H new ATOM 30 N MET A 3 0.348 11.867 1.630 1.00 0.00 N ATOM 31 CA MET A 3 0.091 10.657 2.397 1.00 0.00 C ATOM 32 C MET A 3 -0.154 9.481 1.448 1.00 0.00 C ATOM 33 O MET A 3 0.494 8.441 1.553 1.00 0.00 O ATOM 34 CB MET A 3 -1.108 10.897 3.324 1.00 0.00 C ATOM 35 CG MET A 3 -1.361 9.697 4.248 1.00 0.00 C ATOM 36 SD MET A 3 -2.660 9.935 5.489 1.00 0.00 S ATOM 37 CE MET A 3 -4.120 10.020 4.428 1.00 0.00 C ATOM 0 H MET A 3 -0.238 12.648 1.925 1.00 0.00 H new ATOM 0 HA MET A 3 0.957 10.409 3.011 1.00 0.00 H new ATOM 0 HB2 MET A 3 -0.930 11.788 3.926 1.00 0.00 H new ATOM 0 HB3 MET A 3 -1.998 11.089 2.725 1.00 0.00 H new ATOM 0 HG2 MET A 3 -1.622 8.835 3.634 1.00 0.00 H new ATOM 0 HG3 MET A 3 -0.431 9.453 4.762 1.00 0.00 H new ATOM 0 HE1 MET A 3 -5.017 10.058 5.046 1.00 0.00 H new ATOM 0 HE2 MET A 3 -4.068 10.915 3.808 1.00 0.00 H new ATOM 0 HE3 MET A 3 -4.157 9.138 3.789 1.00 0.00 H new ATOM 47 N ALA A 4 -1.094 9.656 0.516 1.00 0.00 N ATOM 48 CA ALA A 4 -1.458 8.626 -0.444 1.00 0.00 C ATOM 49 C ALA A 4 -0.226 8.169 -1.227 1.00 0.00 C ATOM 50 O ALA A 4 0.057 6.976 -1.293 1.00 0.00 O ATOM 51 CB ALA A 4 -2.542 9.160 -1.384 1.00 0.00 C ATOM 0 H ALA A 4 -1.623 10.522 0.410 1.00 0.00 H new ATOM 0 HA ALA A 4 -1.855 7.761 0.087 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -2.814 8.387 -2.103 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.421 9.441 -0.804 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -2.164 10.033 -1.916 1.00 0.00 H new ATOM 57 N MET A 5 0.514 9.115 -1.810 1.00 0.00 N ATOM 58 CA MET A 5 1.691 8.812 -2.613 1.00 0.00 C ATOM 59 C MET A 5 2.751 8.109 -1.767 1.00 0.00 C ATOM 60 O MET A 5 3.317 7.113 -2.198 1.00 0.00 O ATOM 61 CB MET A 5 2.237 10.102 -3.223 1.00 0.00 C ATOM 62 CG MET A 5 1.290 10.612 -4.312 1.00 0.00 C ATOM 63 SD MET A 5 1.481 12.355 -4.762 1.00 0.00 S ATOM 64 CE MET A 5 1.031 12.276 -6.510 1.00 0.00 C ATOM 0 H MET A 5 0.310 10.112 -1.736 1.00 0.00 H new ATOM 0 HA MET A 5 1.413 8.135 -3.420 1.00 0.00 H new ATOM 0 HB2 MET A 5 2.353 10.859 -2.448 1.00 0.00 H new ATOM 0 HB3 MET A 5 3.226 9.924 -3.645 1.00 0.00 H new ATOM 0 HG2 MET A 5 1.435 10.006 -5.207 1.00 0.00 H new ATOM 0 HG3 MET A 5 0.264 10.451 -3.981 1.00 0.00 H new ATOM 0 HE1 MET A 5 1.095 13.272 -6.948 1.00 0.00 H new ATOM 0 HE2 MET A 5 1.714 11.606 -7.032 1.00 0.00 H new ATOM 0 HE3 MET A 5 0.012 11.902 -6.607 1.00 0.00 H new ATOM 74 N ARG A 6 3.012 8.599 -0.558 1.00 0.00 N ATOM 75 CA ARG A 6 3.935 7.945 0.364 1.00 0.00 C ATOM 76 C ARG A 6 3.489 6.515 0.675 1.00 0.00 C ATOM 77 O ARG A 6 4.318 5.609 0.731 1.00 0.00 O ATOM 78 CB ARG A 6 4.055 8.759 1.657 1.00 0.00 C ATOM 79 CG ARG A 6 4.798 10.094 1.496 1.00 0.00 C ATOM 80 CD ARG A 6 6.287 9.930 1.155 1.00 0.00 C ATOM 81 NE ARG A 6 6.493 9.749 -0.291 1.00 0.00 N ATOM 82 CZ ARG A 6 7.449 9.007 -0.869 1.00 0.00 C ATOM 83 NH1 ARG A 6 8.395 8.405 -0.141 1.00 0.00 N ATOM 84 NH2 ARG A 6 7.452 8.862 -2.197 1.00 0.00 N ATOM 0 H ARG A 6 2.593 9.454 -0.192 1.00 0.00 H new ATOM 0 HA ARG A 6 4.912 7.894 -0.116 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.055 8.957 2.042 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.571 8.157 2.405 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.316 10.677 0.711 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.706 10.666 2.420 1.00 0.00 H new ATOM 0 HD2 ARG A 6 6.838 10.807 1.495 1.00 0.00 H new ATOM 0 HD3 ARG A 6 6.692 9.072 1.691 1.00 0.00 H new ATOM 0 HE ARG A 6 5.847 10.234 -0.913 1.00 0.00 H new ATOM 0 HH11 ARG A 6 8.399 8.506 0.874 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.113 7.845 -0.601 1.00 0.00 H new ATOM 0 HH21 ARG A 6 6.732 9.313 -2.761 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.174 8.300 -2.647 1.00 0.00 H new ATOM 98 N SER A 7 2.187 6.299 0.865 1.00 0.00 N ATOM 99 CA SER A 7 1.658 4.968 1.151 1.00 0.00 C ATOM 100 C SER A 7 1.900 4.063 -0.058 1.00 0.00 C ATOM 101 O SER A 7 2.433 2.960 0.073 1.00 0.00 O ATOM 102 CB SER A 7 0.167 5.051 1.495 1.00 0.00 C ATOM 103 OG SER A 7 -0.035 5.936 2.580 1.00 0.00 O ATOM 0 H SER A 7 1.479 7.032 0.826 1.00 0.00 H new ATOM 0 HA SER A 7 2.171 4.544 2.014 1.00 0.00 H new ATOM 0 HB2 SER A 7 -0.396 5.394 0.627 1.00 0.00 H new ATOM 0 HB3 SER A 7 -0.211 4.061 1.749 1.00 0.00 H new ATOM 0 HG SER A 7 0.122 6.857 2.285 1.00 0.00 H new ATOM 109 N THR A 8 1.541 4.569 -1.242 1.00 0.00 N ATOM 110 CA THR A 8 1.843 3.947 -2.523 1.00 0.00 C ATOM 111 C THR A 8 3.324 3.573 -2.563 1.00 0.00 C ATOM 112 O THR A 8 3.660 2.443 -2.893 1.00 0.00 O ATOM 113 CB THR A 8 1.419 4.890 -3.677 1.00 0.00 C ATOM 114 OG1 THR A 8 0.352 4.284 -4.377 1.00 0.00 O ATOM 115 CG2 THR A 8 2.523 5.226 -4.691 1.00 0.00 C ATOM 0 H THR A 8 1.021 5.442 -1.332 1.00 0.00 H new ATOM 0 HA THR A 8 1.275 3.026 -2.650 1.00 0.00 H new ATOM 0 HB THR A 8 1.146 5.833 -3.204 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.069 4.868 -5.111 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.124 5.891 -5.457 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.350 5.718 -4.179 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.880 4.308 -5.158 1.00 0.00 H new ATOM 123 N PHE A 9 4.207 4.512 -2.222 1.00 0.00 N ATOM 124 CA PHE A 9 5.643 4.338 -2.318 1.00 0.00 C ATOM 125 C PHE A 9 6.082 3.210 -1.393 1.00 0.00 C ATOM 126 O PHE A 9 6.765 2.289 -1.830 1.00 0.00 O ATOM 127 CB PHE A 9 6.340 5.659 -1.976 1.00 0.00 C ATOM 128 CG PHE A 9 7.835 5.640 -2.208 1.00 0.00 C ATOM 129 CD1 PHE A 9 8.348 5.920 -3.487 1.00 0.00 C ATOM 130 CD2 PHE A 9 8.712 5.360 -1.145 1.00 0.00 C ATOM 131 CE1 PHE A 9 9.737 5.971 -3.691 1.00 0.00 C ATOM 132 CE2 PHE A 9 10.101 5.416 -1.348 1.00 0.00 C ATOM 133 CZ PHE A 9 10.614 5.728 -2.619 1.00 0.00 C ATOM 0 H PHE A 9 3.932 5.428 -1.866 1.00 0.00 H new ATOM 0 HA PHE A 9 5.924 4.064 -3.335 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.899 6.457 -2.574 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.147 5.900 -0.931 1.00 0.00 H new ATOM 0 HD1 PHE A 9 7.674 6.096 -4.312 1.00 0.00 H new ATOM 0 HD2 PHE A 9 8.318 5.102 -0.173 1.00 0.00 H new ATOM 0 HE1 PHE A 9 10.131 6.197 -4.671 1.00 0.00 H new ATOM 0 HE2 PHE A 9 10.775 5.219 -0.527 1.00 0.00 H new ATOM 0 HZ PHE A 9 11.682 5.781 -2.772 1.00 0.00 H new ATOM 143 N ALA A 10 5.669 3.266 -0.125 1.00 0.00 N ATOM 144 CA ALA A 10 5.983 2.239 0.856 1.00 0.00 C ATOM 145 C ALA A 10 5.572 0.860 0.335 1.00 0.00 C ATOM 146 O ALA A 10 6.387 -0.062 0.318 1.00 0.00 O ATOM 147 CB ALA A 10 5.281 2.563 2.178 1.00 0.00 C ATOM 0 H ALA A 10 5.105 4.031 0.246 1.00 0.00 H new ATOM 0 HA ALA A 10 7.059 2.220 1.029 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.516 1.793 2.913 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.623 3.531 2.544 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.203 2.596 2.019 1.00 0.00 H new ATOM 153 N ALA A 11 4.317 0.720 -0.104 1.00 0.00 N ATOM 154 CA ALA A 11 3.808 -0.544 -0.621 1.00 0.00 C ATOM 155 C ALA A 11 4.613 -0.995 -1.844 1.00 0.00 C ATOM 156 O ALA A 11 5.123 -2.111 -1.888 1.00 0.00 O ATOM 157 CB ALA A 11 2.324 -0.386 -0.968 1.00 0.00 C ATOM 0 H ALA A 11 3.633 1.477 -0.109 1.00 0.00 H new ATOM 0 HA ALA A 11 3.915 -1.314 0.143 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.938 -1.329 -1.355 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.769 -0.107 -0.072 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.208 0.391 -1.723 1.00 0.00 H new ATOM 163 N ARG A 12 4.720 -0.117 -2.841 1.00 0.00 N ATOM 164 CA ARG A 12 5.391 -0.346 -4.112 1.00 0.00 C ATOM 165 C ARG A 12 6.824 -0.834 -3.859 1.00 0.00 C ATOM 166 O ARG A 12 7.229 -1.883 -4.362 1.00 0.00 O ATOM 167 CB ARG A 12 5.296 0.971 -4.912 1.00 0.00 C ATOM 168 CG ARG A 12 5.915 1.059 -6.314 1.00 0.00 C ATOM 169 CD ARG A 12 5.510 -0.080 -7.259 1.00 0.00 C ATOM 170 NE ARG A 12 6.203 -1.314 -6.891 1.00 0.00 N ATOM 171 CZ ARG A 12 5.793 -2.564 -7.125 1.00 0.00 C ATOM 172 NH1 ARG A 12 4.805 -2.819 -7.989 1.00 0.00 N ATOM 173 NH2 ARG A 12 6.394 -3.540 -6.445 1.00 0.00 N ATOM 0 H ARG A 12 4.320 0.819 -2.777 1.00 0.00 H new ATOM 0 HA ARG A 12 4.924 -1.133 -4.703 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.239 1.218 -5.008 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.752 1.753 -4.306 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.628 2.009 -6.766 1.00 0.00 H new ATOM 0 HG3 ARG A 12 7.001 1.067 -6.219 1.00 0.00 H new ATOM 0 HD2 ARG A 12 4.432 -0.233 -7.214 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.752 0.188 -8.288 1.00 0.00 H new ATOM 0 HE ARG A 12 7.093 -1.209 -6.404 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.349 -2.052 -8.484 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.507 -3.780 -8.153 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.134 -3.317 -5.779 1.00 0.00 H new ATOM 0 HH22 ARG A 12 6.114 -4.510 -6.591 1.00 0.00 H new ATOM 187 N VAL A 13 7.585 -0.111 -3.039 1.00 0.00 N ATOM 188 CA VAL A 13 8.926 -0.521 -2.647 1.00 0.00 C ATOM 189 C VAL A 13 8.869 -1.880 -1.952 1.00 0.00 C ATOM 190 O VAL A 13 9.531 -2.826 -2.382 1.00 0.00 O ATOM 191 CB VAL A 13 9.551 0.551 -1.743 1.00 0.00 C ATOM 192 CG1 VAL A 13 10.831 0.041 -1.066 1.00 0.00 C ATOM 193 CG2 VAL A 13 9.880 1.783 -2.593 1.00 0.00 C ATOM 0 H VAL A 13 7.287 0.774 -2.630 1.00 0.00 H new ATOM 0 HA VAL A 13 9.555 -0.624 -3.531 1.00 0.00 H new ATOM 0 HB VAL A 13 8.836 0.804 -0.960 1.00 0.00 H new ATOM 0 HG11 VAL A 13 11.246 0.826 -0.434 1.00 0.00 H new ATOM 0 HG12 VAL A 13 10.597 -0.831 -0.455 1.00 0.00 H new ATOM 0 HG13 VAL A 13 11.560 -0.235 -1.828 1.00 0.00 H new ATOM 0 HG21 VAL A 13 10.325 2.552 -1.962 1.00 0.00 H new ATOM 0 HG22 VAL A 13 10.584 1.506 -3.378 1.00 0.00 H new ATOM 0 HG23 VAL A 13 8.966 2.168 -3.045 1.00 0.00 H new ATOM 203 N GLY A 14 8.074 -1.983 -0.885 1.00 0.00 N ATOM 204 CA GLY A 14 7.912 -3.210 -0.121 1.00 0.00 C ATOM 205 C GLY A 14 7.623 -4.411 -1.019 1.00 0.00 C ATOM 206 O GLY A 14 8.049 -5.524 -0.718 1.00 0.00 O ATOM 0 H GLY A 14 7.520 -1.204 -0.527 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.817 -3.399 0.457 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.098 -3.087 0.593 1.00 0.00 H new ATOM 210 N ALA A 15 6.909 -4.183 -2.126 1.00 0.00 N ATOM 211 CA ALA A 15 6.453 -5.236 -3.022 1.00 0.00 C ATOM 212 C ALA A 15 7.340 -5.407 -4.252 1.00 0.00 C ATOM 213 O ALA A 15 6.967 -6.118 -5.180 1.00 0.00 O ATOM 214 CB ALA A 15 5.002 -4.951 -3.422 1.00 0.00 C ATOM 0 H ALA A 15 6.631 -3.248 -2.424 1.00 0.00 H new ATOM 0 HA ALA A 15 6.516 -6.183 -2.486 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.649 -5.734 -4.094 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.376 -4.929 -2.530 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.947 -3.987 -3.928 1.00 0.00 H new ATOM 220 N LYS A 16 8.525 -4.799 -4.271 1.00 0.00 N ATOM 221 CA LYS A 16 9.501 -5.048 -5.330 1.00 0.00 C ATOM 222 C LYS A 16 9.934 -6.526 -5.451 1.00 0.00 C ATOM 223 O LYS A 16 9.980 -7.066 -6.561 1.00 0.00 O ATOM 224 CB LYS A 16 10.686 -4.070 -5.231 1.00 0.00 C ATOM 225 CG LYS A 16 10.380 -2.751 -5.948 1.00 0.00 C ATOM 226 CD LYS A 16 11.623 -1.868 -6.141 1.00 0.00 C ATOM 227 CE LYS A 16 12.372 -1.533 -4.842 1.00 0.00 C ATOM 228 NZ LYS A 16 13.357 -2.569 -4.479 1.00 0.00 N ATOM 0 H LYS A 16 8.832 -4.130 -3.565 1.00 0.00 H new ATOM 0 HA LYS A 16 8.994 -4.847 -6.274 1.00 0.00 H new ATOM 0 HB2 LYS A 16 10.911 -3.873 -4.183 1.00 0.00 H new ATOM 0 HB3 LYS A 16 11.574 -4.526 -5.668 1.00 0.00 H new ATOM 0 HG2 LYS A 16 9.940 -2.967 -6.922 1.00 0.00 H new ATOM 0 HG3 LYS A 16 9.634 -2.198 -5.377 1.00 0.00 H new ATOM 0 HD2 LYS A 16 12.309 -2.372 -6.822 1.00 0.00 H new ATOM 0 HD3 LYS A 16 11.322 -0.938 -6.622 1.00 0.00 H new ATOM 0 HE2 LYS A 16 12.881 -0.576 -4.955 1.00 0.00 H new ATOM 0 HE3 LYS A 16 11.653 -1.418 -4.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 13.138 -2.940 -3.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 13.318 -3.343 -5.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 14.311 -2.155 -4.476 1.00 0.00 H new ATOM 242 N PRO A 17 10.263 -7.189 -4.338 1.00 0.00 N ATOM 243 CA PRO A 17 10.530 -8.613 -4.243 1.00 0.00 C ATOM 244 C PRO A 17 9.438 -9.441 -4.892 1.00 0.00 C ATOM 245 O PRO A 17 9.661 -10.259 -5.780 1.00 0.00 O ATOM 246 CB PRO A 17 10.689 -8.902 -2.745 1.00 0.00 C ATOM 247 CG PRO A 17 11.177 -7.563 -2.188 1.00 0.00 C ATOM 248 CD PRO A 17 10.458 -6.546 -3.074 1.00 0.00 C ATOM 0 HA PRO A 17 11.432 -8.891 -4.788 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.747 -9.209 -2.291 1.00 0.00 H new ATOM 0 HB3 PRO A 17 11.407 -9.701 -2.562 1.00 0.00 H new ATOM 0 HG2 PRO A 17 10.914 -7.442 -1.137 1.00 0.00 H new ATOM 0 HG3 PRO A 17 12.260 -7.466 -2.258 1.00 0.00 H new ATOM 0 HD2 PRO A 17 9.505 -6.252 -2.635 1.00 0.00 H new ATOM 0 HD3 PRO A 17 11.051 -5.638 -3.186 1.00 0.00 H new ATOM 256 N ALA A 18 8.230 -9.120 -4.473 1.00 0.00 N ATOM 257 CA ALA A 18 6.969 -9.703 -4.920 1.00 0.00 C ATOM 258 C ALA A 18 6.565 -9.199 -6.316 1.00 0.00 C ATOM 259 O ALA A 18 5.379 -9.073 -6.610 1.00 0.00 O ATOM 260 CB ALA A 18 5.889 -9.383 -3.880 1.00 0.00 C ATOM 0 H ALA A 18 8.088 -8.399 -3.766 1.00 0.00 H new ATOM 0 HA ALA A 18 7.088 -10.783 -5.009 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.939 -9.812 -4.198 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.174 -9.807 -2.917 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.785 -8.302 -3.784 1.00 0.00 H new ATOM 266 N VAL A 19 7.552 -8.944 -7.178 1.00 0.00 N ATOM 267 CA VAL A 19 7.401 -8.508 -8.557 1.00 0.00 C ATOM 268 C VAL A 19 8.545 -9.117 -9.346 1.00 0.00 C ATOM 269 O VAL A 19 8.366 -9.956 -10.227 1.00 0.00 O ATOM 270 CB VAL A 19 7.338 -6.965 -8.641 1.00 0.00 C ATOM 271 CG1 VAL A 19 7.705 -6.428 -10.029 1.00 0.00 C ATOM 272 CG2 VAL A 19 5.932 -6.460 -8.300 1.00 0.00 C ATOM 0 H VAL A 19 8.531 -9.044 -6.911 1.00 0.00 H new ATOM 0 HA VAL A 19 6.460 -8.850 -8.988 1.00 0.00 H new ATOM 0 HB VAL A 19 8.069 -6.600 -7.920 1.00 0.00 H new ATOM 0 HG11 VAL A 19 7.643 -5.340 -10.026 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.721 -6.733 -10.280 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.013 -6.829 -10.769 1.00 0.00 H new ATOM 0 HG21 VAL A 19 5.910 -5.372 -8.365 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.214 -6.880 -9.004 1.00 0.00 H new ATOM 0 HG23 VAL A 19 5.670 -6.768 -7.288 1.00 0.00 H new ATOM 282 N ARG A 20 9.725 -8.668 -8.954 1.00 0.00 N ATOM 283 CA ARG A 20 11.048 -9.026 -9.454 1.00 0.00 C ATOM 284 C ARG A 20 11.140 -8.809 -10.973 1.00 0.00 C ATOM 285 O ARG A 20 11.810 -7.877 -11.418 1.00 0.00 O ATOM 286 CB ARG A 20 11.394 -10.466 -9.016 1.00 0.00 C ATOM 287 CG ARG A 20 12.894 -10.740 -8.794 1.00 0.00 C ATOM 288 CD ARG A 20 13.715 -11.001 -10.066 1.00 0.00 C ATOM 289 NE ARG A 20 13.866 -9.791 -10.876 1.00 0.00 N ATOM 290 CZ ARG A 20 14.317 -9.750 -12.136 1.00 0.00 C ATOM 291 NH1 ARG A 20 14.973 -10.790 -12.660 1.00 0.00 N ATOM 292 NH2 ARG A 20 14.076 -8.654 -12.861 1.00 0.00 N ATOM 0 H ARG A 20 9.790 -7.977 -8.206 1.00 0.00 H new ATOM 0 HA ARG A 20 11.799 -8.368 -9.018 1.00 0.00 H new ATOM 0 HB2 ARG A 20 10.860 -10.686 -8.092 1.00 0.00 H new ATOM 0 HB3 ARG A 20 11.022 -11.158 -9.772 1.00 0.00 H new ATOM 0 HG2 ARG A 20 13.328 -9.887 -8.272 1.00 0.00 H new ATOM 0 HG3 ARG A 20 12.994 -11.602 -8.135 1.00 0.00 H new ATOM 0 HD2 ARG A 20 14.700 -11.379 -9.791 1.00 0.00 H new ATOM 0 HD3 ARG A 20 13.230 -11.776 -10.659 1.00 0.00 H new ATOM 0 HE ARG A 20 13.606 -8.904 -10.444 1.00 0.00 H new ATOM 0 HH11 ARG A 20 15.135 -11.626 -12.099 1.00 0.00 H new ATOM 0 HH12 ARG A 20 15.312 -10.747 -13.621 1.00 0.00 H new ATOM 0 HH21 ARG A 20 13.560 -7.875 -12.452 1.00 0.00 H new ATOM 0 HH22 ARG A 20 14.408 -8.596 -13.824 1.00 0.00 H new ATOM 306 N GLY A 21 10.508 -9.673 -11.769 1.00 0.00 N ATOM 307 CA GLY A 21 10.618 -9.684 -13.218 1.00 0.00 C ATOM 308 C GLY A 21 10.046 -8.405 -13.817 1.00 0.00 C ATOM 309 O GLY A 21 10.763 -7.643 -14.467 1.00 0.00 O ATOM 0 H GLY A 21 9.891 -10.401 -11.409 1.00 0.00 H new ATOM 0 HA2 GLY A 21 11.664 -9.789 -13.506 1.00 0.00 H new ATOM 0 HA3 GLY A 21 10.088 -10.547 -13.620 1.00 0.00 H new ATOM 313 N ALA A 22 8.749 -8.170 -13.585 1.00 0.00 N ATOM 314 CA ALA A 22 8.008 -7.057 -14.169 1.00 0.00 C ATOM 315 C ALA A 22 8.341 -5.756 -13.434 1.00 0.00 C ATOM 316 O ALA A 22 7.486 -5.153 -12.785 1.00 0.00 O ATOM 317 CB ALA A 22 6.509 -7.371 -14.127 1.00 0.00 C ATOM 0 H ALA A 22 8.181 -8.759 -12.977 1.00 0.00 H new ATOM 0 HA ALA A 22 8.298 -6.922 -15.211 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.951 -6.542 -14.562 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.312 -8.280 -14.696 1.00 0.00 H new ATOM 0 HB3 ALA A 22 6.196 -7.515 -13.093 1.00 0.00 H new ATOM 323 N ARG A 23 9.606 -5.347 -13.525 1.00 0.00 N ATOM 324 CA ARG A 23 10.181 -4.210 -12.829 1.00 0.00 C ATOM 325 C ARG A 23 10.564 -3.134 -13.863 1.00 0.00 C ATOM 326 O ARG A 23 9.806 -2.182 -14.046 1.00 0.00 O ATOM 327 CB ARG A 23 11.239 -4.742 -11.841 1.00 0.00 C ATOM 328 CG ARG A 23 12.038 -3.669 -11.107 1.00 0.00 C ATOM 329 CD ARG A 23 11.463 -3.344 -9.721 1.00 0.00 C ATOM 330 NE ARG A 23 11.482 -4.517 -8.830 1.00 0.00 N ATOM 331 CZ ARG A 23 12.580 -5.070 -8.293 1.00 0.00 C ATOM 332 NH1 ARG A 23 13.780 -4.507 -8.468 1.00 0.00 N ATOM 333 NH2 ARG A 23 12.470 -6.193 -7.578 1.00 0.00 N ATOM 0 H ARG A 23 10.285 -5.826 -14.116 1.00 0.00 H new ATOM 0 HA ARG A 23 9.496 -3.664 -12.181 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.741 -5.370 -11.103 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.934 -5.381 -12.386 1.00 0.00 H new ATOM 0 HG2 ARG A 23 13.070 -4.002 -10.998 1.00 0.00 H new ATOM 0 HG3 ARG A 23 12.057 -2.761 -11.710 1.00 0.00 H new ATOM 0 HD2 ARG A 23 12.038 -2.536 -9.270 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.439 -2.985 -9.828 1.00 0.00 H new ATOM 0 HE ARG A 23 10.585 -4.945 -8.602 1.00 0.00 H new ATOM 0 HH11 ARG A 23 13.866 -3.650 -9.014 1.00 0.00 H new ATOM 0 HH12 ARG A 23 14.609 -4.935 -8.056 1.00 0.00 H new ATOM 0 HH21 ARG A 23 11.556 -6.624 -7.443 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.300 -6.619 -7.167 1.00 0.00 H new ATOM 347 N PRO A 24 11.699 -3.269 -14.552 1.00 0.00 N ATOM 348 CA PRO A 24 12.100 -2.466 -15.691 1.00 0.00 C ATOM 349 C PRO A 24 11.365 -2.981 -16.939 1.00 0.00 C ATOM 350 O PRO A 24 10.215 -3.404 -16.857 1.00 0.00 O ATOM 351 CB PRO A 24 13.629 -2.633 -15.719 1.00 0.00 C ATOM 352 CG PRO A 24 13.806 -4.089 -15.285 1.00 0.00 C ATOM 353 CD PRO A 24 12.716 -4.223 -14.222 1.00 0.00 C ATOM 0 HA PRO A 24 11.846 -1.407 -15.644 1.00 0.00 H new ATOM 0 HB2 PRO A 24 14.040 -2.452 -16.712 1.00 0.00 H new ATOM 0 HB3 PRO A 24 14.126 -1.942 -15.038 1.00 0.00 H new ATOM 0 HG2 PRO A 24 13.661 -4.784 -16.112 1.00 0.00 H new ATOM 0 HG3 PRO A 24 14.800 -4.279 -14.880 1.00 0.00 H new ATOM 0 HD2 PRO A 24 12.309 -5.234 -14.210 1.00 0.00 H new ATOM 0 HD3 PRO A 24 13.119 -4.030 -13.228 1.00 0.00 H new ATOM 361 N ALA A 25 12.026 -2.966 -18.098 1.00 0.00 N ATOM 362 CA ALA A 25 11.432 -3.313 -19.386 1.00 0.00 C ATOM 363 C ALA A 25 11.042 -4.794 -19.500 1.00 0.00 C ATOM 364 O ALA A 25 10.288 -5.153 -20.403 1.00 0.00 O ATOM 365 CB ALA A 25 12.424 -2.950 -20.494 1.00 0.00 C ATOM 0 H ALA A 25 13.010 -2.706 -18.166 1.00 0.00 H new ATOM 0 HA ALA A 25 10.506 -2.747 -19.483 1.00 0.00 H new ATOM 0 HB1 ALA A 25 11.995 -3.203 -21.464 1.00 0.00 H new ATOM 0 HB2 ALA A 25 12.634 -1.881 -20.458 1.00 0.00 H new ATOM 0 HB3 ALA A 25 13.350 -3.507 -20.350 1.00 0.00 H new ATOM 371 N SER A 26 11.538 -5.665 -18.616 1.00 0.00 N ATOM 372 CA SER A 26 11.274 -7.097 -18.643 1.00 0.00 C ATOM 373 C SER A 26 9.854 -7.399 -18.148 1.00 0.00 C ATOM 374 O SER A 26 9.681 -8.080 -17.139 1.00 0.00 O ATOM 375 CB SER A 26 12.340 -7.770 -17.769 1.00 0.00 C ATOM 376 OG SER A 26 12.488 -7.056 -16.553 1.00 0.00 O ATOM 0 H SER A 26 12.146 -5.383 -17.848 1.00 0.00 H new ATOM 0 HA SER A 26 11.329 -7.485 -19.660 1.00 0.00 H new ATOM 0 HB2 SER A 26 12.055 -8.802 -17.563 1.00 0.00 H new ATOM 0 HB3 SER A 26 13.291 -7.802 -18.300 1.00 0.00 H new ATOM 0 HG SER A 26 11.826 -7.374 -15.904 1.00 0.00 H new ATOM 382 N ARG A 27 8.837 -6.883 -18.840 1.00 0.00 N ATOM 383 CA ARG A 27 7.459 -6.915 -18.418 1.00 0.00 C ATOM 384 C ARG A 27 6.587 -7.224 -19.636 1.00 0.00 C ATOM 385 O ARG A 27 6.933 -8.092 -20.435 1.00 0.00 O ATOM 386 CB ARG A 27 7.170 -5.573 -17.735 1.00 0.00 C ATOM 387 CG ARG A 27 7.449 -4.352 -18.631 1.00 0.00 C ATOM 388 CD ARG A 27 6.864 -3.067 -18.050 1.00 0.00 C ATOM 389 NE ARG A 27 7.291 -2.854 -16.664 1.00 0.00 N ATOM 390 CZ ARG A 27 6.611 -3.215 -15.567 1.00 0.00 C ATOM 391 NH1 ARG A 27 5.433 -3.848 -15.643 1.00 0.00 N ATOM 392 NH2 ARG A 27 7.148 -2.956 -14.375 1.00 0.00 N ATOM 0 H ARG A 27 8.967 -6.418 -19.739 1.00 0.00 H new ATOM 0 HA ARG A 27 7.237 -7.698 -17.693 1.00 0.00 H new ATOM 0 HB2 ARG A 27 6.126 -5.552 -17.421 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.776 -5.497 -16.832 1.00 0.00 H new ATOM 0 HG2 ARG A 27 8.525 -4.235 -18.758 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.028 -4.526 -19.621 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.173 -2.218 -18.660 1.00 0.00 H new ATOM 0 HD3 ARG A 27 5.776 -3.111 -18.093 1.00 0.00 H new ATOM 0 HE ARG A 27 8.187 -2.389 -16.521 1.00 0.00 H new ATOM 0 HH11 ARG A 27 5.030 -4.068 -16.554 1.00 0.00 H new ATOM 0 HH12 ARG A 27 4.939 -4.110 -14.790 1.00 0.00 H new ATOM 0 HH21 ARG A 27 8.055 -2.494 -14.314 1.00 0.00 H new ATOM 0 HH22 ARG A 27 6.652 -3.220 -13.524 1.00 0.00 H new ATOM 406 N MET A 28 5.473 -6.512 -19.773 1.00 0.00 N ATOM 407 CA MET A 28 4.510 -6.659 -20.854 1.00 0.00 C ATOM 408 C MET A 28 4.306 -5.298 -21.524 1.00 0.00 C ATOM 409 O MET A 28 4.869 -5.046 -22.587 1.00 0.00 O ATOM 410 CB MET A 28 3.225 -7.274 -20.276 1.00 0.00 C ATOM 411 CG MET A 28 2.029 -7.233 -21.235 1.00 0.00 C ATOM 412 SD MET A 28 0.600 -8.222 -20.727 1.00 0.00 S ATOM 413 CE MET A 28 0.115 -7.336 -19.228 1.00 0.00 C ATOM 0 H MET A 28 5.208 -5.788 -19.106 1.00 0.00 H new ATOM 0 HA MET A 28 4.862 -7.335 -21.634 1.00 0.00 H new ATOM 0 HB2 MET A 28 3.422 -8.310 -20.001 1.00 0.00 H new ATOM 0 HB3 MET A 28 2.961 -6.746 -19.360 1.00 0.00 H new ATOM 0 HG2 MET A 28 1.711 -6.197 -21.350 1.00 0.00 H new ATOM 0 HG3 MET A 28 2.358 -7.576 -22.216 1.00 0.00 H new ATOM 0 HE1 MET A 28 -0.808 -7.763 -18.835 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.903 -7.426 -18.481 1.00 0.00 H new ATOM 0 HE3 MET A 28 -0.043 -6.283 -19.463 1.00 0.00 H new ATOM 423 N SER A 29 3.482 -4.433 -20.931 1.00 0.00 N ATOM 424 CA SER A 29 3.192 -3.109 -21.464 1.00 0.00 C ATOM 425 C SER A 29 4.279 -2.108 -21.050 1.00 0.00 C ATOM 426 O SER A 29 5.383 -2.482 -20.661 1.00 0.00 O ATOM 427 CB SER A 29 1.807 -2.662 -20.972 1.00 0.00 C ATOM 428 OG SER A 29 1.355 -1.535 -21.705 1.00 0.00 O ATOM 0 H SER A 29 2.994 -4.638 -20.059 1.00 0.00 H new ATOM 0 HA SER A 29 3.185 -3.148 -22.553 1.00 0.00 H new ATOM 0 HB2 SER A 29 1.096 -3.481 -21.079 1.00 0.00 H new ATOM 0 HB3 SER A 29 1.854 -2.417 -19.911 1.00 0.00 H new ATOM 0 HG SER A 29 0.471 -1.266 -21.379 1.00 0.00 H new ATOM 434 N CYS A 30 3.951 -0.816 -21.127 1.00 0.00 N ATOM 435 CA CYS A 30 4.871 0.285 -20.852 1.00 0.00 C ATOM 436 C CYS A 30 5.420 0.200 -19.432 1.00 0.00 C ATOM 437 O CYS A 30 6.625 0.296 -19.215 1.00 0.00 O ATOM 438 CB CYS A 30 4.146 1.621 -21.022 1.00 0.00 C ATOM 439 SG CYS A 30 5.345 2.962 -20.801 1.00 0.00 S ATOM 0 H CYS A 30 3.017 -0.502 -21.388 1.00 0.00 H new ATOM 0 HA CYS A 30 5.700 0.214 -21.556 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.690 1.681 -22.010 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.341 1.710 -20.293 1.00 0.00 H new ATOM 0 HG CYS A 30 4.747 4.107 -20.944 1.00 0.00 H new ATOM 445 N MET A 31 4.508 0.078 -18.467 1.00 0.00 N ATOM 446 CA MET A 31 4.825 -0.140 -17.061 1.00 0.00 C ATOM 447 C MET A 31 3.753 -1.059 -16.464 1.00 0.00 C ATOM 448 O MET A 31 3.252 -0.841 -15.363 1.00 0.00 O ATOM 449 CB MET A 31 4.940 1.218 -16.346 1.00 0.00 C ATOM 450 CG MET A 31 5.657 1.111 -14.992 1.00 0.00 C ATOM 451 SD MET A 31 7.389 0.577 -15.067 1.00 0.00 S ATOM 452 CE MET A 31 7.744 0.446 -13.302 1.00 0.00 C ATOM 0 H MET A 31 3.506 0.130 -18.649 1.00 0.00 H new ATOM 0 HA MET A 31 5.788 -0.635 -16.935 1.00 0.00 H new ATOM 0 HB2 MET A 31 5.480 1.917 -16.985 1.00 0.00 H new ATOM 0 HB3 MET A 31 3.943 1.630 -16.194 1.00 0.00 H new ATOM 0 HG2 MET A 31 5.615 2.083 -14.501 1.00 0.00 H new ATOM 0 HG3 MET A 31 5.106 0.412 -14.363 1.00 0.00 H new ATOM 0 HE1 MET A 31 8.776 0.125 -13.161 1.00 0.00 H new ATOM 0 HE2 MET A 31 7.598 1.417 -12.828 1.00 0.00 H new ATOM 0 HE3 MET A 31 7.073 -0.284 -12.849 1.00 0.00 H new ATOM 462 N ALA A 32 3.390 -2.083 -17.236 1.00 0.00 N ATOM 463 CA ALA A 32 2.495 -3.161 -16.861 1.00 0.00 C ATOM 464 C ALA A 32 2.809 -4.286 -17.841 1.00 0.00 C ATOM 465 O ALA A 32 3.979 -4.726 -17.826 1.00 0.00 O ATOM 466 CB ALA A 32 1.033 -2.701 -16.916 1.00 0.00 C ATOM 467 OXT ALA A 32 1.948 -4.600 -18.691 1.00 0.00 O ATOM 0 H ALA A 32 3.735 -2.182 -18.191 1.00 0.00 H new ATOM 0 HA ALA A 32 2.638 -3.496 -15.834 1.00 0.00 H new ATOM 0 HB1 ALA A 32 0.381 -3.527 -16.631 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.887 -1.869 -16.227 1.00 0.00 H new ATOM 0 HB3 ALA A 32 0.790 -2.380 -17.929 1.00 0.00 H new TER 473 ALA A 32