USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 205 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl 175:sc= 0 (180deg=-0.0485) USER MOD Single : A 8 SER OG : rot -83:sc= 1.28 USER MOD Single : A 21 THR OG1 : rot 83:sc= 0.0737 USER MOD Single : A 23 SER OG : rot 180:sc= -0.0536 USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -0.846 3.556 15.917 1.00 0.00 N ATOM 2 CA MET A 1 -1.762 2.759 15.044 1.00 0.00 C ATOM 3 C MET A 1 -2.503 1.711 15.885 1.00 0.00 C ATOM 4 O MET A 1 -1.920 0.736 16.328 1.00 0.00 O ATOM 5 CB MET A 1 -0.866 2.088 13.993 1.00 0.00 C ATOM 6 CG MET A 1 -0.897 2.896 12.692 1.00 0.00 C ATOM 7 SD MET A 1 -2.433 2.547 11.799 1.00 0.00 S ATOM 8 CE MET A 1 -1.841 2.964 10.141 1.00 0.00 C ATOM 0 H1 MET A 1 -0.347 4.264 15.342 1.00 0.00 H new ATOM 0 H2 MET A 1 -1.400 4.037 16.654 1.00 0.00 H new ATOM 0 H3 MET A 1 -0.153 2.922 16.363 1.00 0.00 H new ATOM 0 HA MET A 1 -2.519 3.382 14.569 1.00 0.00 H new ATOM 0 HB2 MET A 1 0.156 2.019 14.364 1.00 0.00 H new ATOM 0 HB3 MET A 1 -1.207 1.070 13.808 1.00 0.00 H new ATOM 0 HG2 MET A 1 -0.826 3.961 12.912 1.00 0.00 H new ATOM 0 HG3 MET A 1 -0.038 2.640 12.072 1.00 0.00 H new ATOM 0 HE1 MET A 1 -2.645 2.817 9.420 1.00 0.00 H new ATOM 0 HE2 MET A 1 -1.521 4.006 10.120 1.00 0.00 H new ATOM 0 HE3 MET A 1 -1.000 2.321 9.883 1.00 0.00 H new ATOM 20 N ASP A 2 -3.780 1.915 16.099 1.00 0.00 N ATOM 21 CA ASP A 2 -4.595 0.951 16.907 1.00 0.00 C ATOM 22 C ASP A 2 -5.234 -0.116 16.002 1.00 0.00 C ATOM 23 O ASP A 2 -5.406 -1.250 16.413 1.00 0.00 O ATOM 24 CB ASP A 2 -5.658 1.802 17.625 1.00 0.00 C ATOM 25 CG ASP A 2 -6.667 2.399 16.631 1.00 0.00 C ATOM 26 OD1 ASP A 2 -6.281 3.271 15.867 1.00 0.00 O ATOM 27 OD2 ASP A 2 -7.810 1.976 16.655 1.00 0.00 O ATOM 0 H ASP A 2 -4.300 2.718 15.744 1.00 0.00 H new ATOM 0 HA ASP A 2 -3.984 0.405 17.626 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -6.185 1.188 18.355 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -5.170 2.606 18.177 1.00 0.00 H new ATOM 32 N ARG A 3 -5.579 0.227 14.781 1.00 0.00 N ATOM 33 CA ARG A 3 -6.197 -0.775 13.857 1.00 0.00 C ATOM 34 C ARG A 3 -5.155 -1.270 12.839 1.00 0.00 C ATOM 35 O ARG A 3 -5.461 -1.463 11.674 1.00 0.00 O ATOM 36 CB ARG A 3 -7.348 -0.029 13.174 1.00 0.00 C ATOM 37 CG ARG A 3 -8.538 0.081 14.136 1.00 0.00 C ATOM 38 CD ARG A 3 -9.850 -0.145 13.376 1.00 0.00 C ATOM 39 NE ARG A 3 -10.217 1.188 12.818 1.00 0.00 N ATOM 40 CZ ARG A 3 -9.750 1.566 11.657 1.00 0.00 C ATOM 41 NH1 ARG A 3 -10.314 1.136 10.558 1.00 0.00 N ATOM 42 NH2 ARG A 3 -8.717 2.369 11.602 1.00 0.00 N ATOM 0 H ARG A 3 -5.458 1.160 14.386 1.00 0.00 H new ATOM 0 HA ARG A 3 -6.557 -1.662 14.378 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.020 0.965 12.871 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -7.648 -0.556 12.268 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -8.440 -0.654 14.935 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.546 1.064 14.607 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.723 -0.882 12.583 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.629 -0.522 14.039 1.00 0.00 H new ATOM 0 HE ARG A 3 -10.834 1.807 13.344 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -11.116 0.508 10.608 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.952 1.429 9.651 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -8.280 2.697 12.463 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -8.350 2.666 10.698 1.00 0.00 H new ATOM 56 N GLU A 4 -3.930 -1.479 13.282 1.00 0.00 N ATOM 57 CA GLU A 4 -2.842 -1.969 12.372 1.00 0.00 C ATOM 58 C GLU A 4 -3.197 -3.360 11.829 1.00 0.00 C ATOM 59 O GLU A 4 -2.929 -3.669 10.681 1.00 0.00 O ATOM 60 CB GLU A 4 -1.571 -2.028 13.233 1.00 0.00 C ATOM 61 CG GLU A 4 -0.422 -1.300 12.527 1.00 0.00 C ATOM 62 CD GLU A 4 -0.005 -2.078 11.275 1.00 0.00 C ATOM 63 OE1 GLU A 4 0.689 -3.071 11.416 1.00 0.00 O ATOM 64 OE2 GLU A 4 -0.389 -1.664 10.195 1.00 0.00 O ATOM 0 H GLU A 4 -3.638 -1.328 14.248 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.705 -1.315 11.511 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.759 -1.571 14.204 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.295 -3.066 13.417 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.732 -0.292 12.253 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.427 -1.200 13.203 1.00 0.00 H new ATOM 71 N MET A 5 -3.808 -4.191 12.644 1.00 0.00 N ATOM 72 CA MET A 5 -4.204 -5.562 12.194 1.00 0.00 C ATOM 73 C MET A 5 -5.739 -5.662 12.091 1.00 0.00 C ATOM 74 O MET A 5 -6.300 -6.737 12.195 1.00 0.00 O ATOM 75 CB MET A 5 -3.662 -6.503 13.275 1.00 0.00 C ATOM 76 CG MET A 5 -3.384 -7.884 12.671 1.00 0.00 C ATOM 77 SD MET A 5 -3.585 -9.151 13.949 1.00 0.00 S ATOM 78 CE MET A 5 -5.334 -9.511 13.653 1.00 0.00 C ATOM 0 H MET A 5 -4.050 -3.973 13.611 1.00 0.00 H new ATOM 0 HA MET A 5 -3.809 -5.811 11.209 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.747 -6.092 13.702 1.00 0.00 H new ATOM 0 HB3 MET A 5 -4.382 -6.590 14.088 1.00 0.00 H new ATOM 0 HG2 MET A 5 -4.067 -8.075 11.843 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.373 -7.919 12.265 1.00 0.00 H new ATOM 0 HE1 MET A 5 -5.646 -10.342 14.285 1.00 0.00 H new ATOM 0 HE2 MET A 5 -5.932 -8.631 13.889 1.00 0.00 H new ATOM 0 HE3 MET A 5 -5.479 -9.777 12.606 1.00 0.00 H new ATOM 88 N ALA A 6 -6.419 -4.555 11.885 1.00 0.00 N ATOM 89 CA ALA A 6 -7.912 -4.585 11.772 1.00 0.00 C ATOM 90 C ALA A 6 -8.337 -4.715 10.302 1.00 0.00 C ATOM 91 O ALA A 6 -9.062 -5.627 9.952 1.00 0.00 O ATOM 92 CB ALA A 6 -8.399 -3.261 12.369 1.00 0.00 C ATOM 0 H ALA A 6 -6.000 -3.630 11.790 1.00 0.00 H new ATOM 0 HA ALA A 6 -8.341 -5.438 12.297 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.487 -3.217 12.318 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.082 -3.192 13.409 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -7.975 -2.430 11.805 1.00 0.00 H new ATOM 98 N ALA A 7 -7.896 -3.817 9.447 1.00 0.00 N ATOM 99 CA ALA A 7 -8.280 -3.891 7.995 1.00 0.00 C ATOM 100 C ALA A 7 -7.094 -3.585 7.055 1.00 0.00 C ATOM 101 O ALA A 7 -7.300 -3.294 5.889 1.00 0.00 O ATOM 102 CB ALA A 7 -9.378 -2.837 7.828 1.00 0.00 C ATOM 0 H ALA A 7 -7.287 -3.036 9.692 1.00 0.00 H new ATOM 0 HA ALA A 7 -8.609 -4.896 7.729 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.716 -2.825 6.792 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -10.217 -3.079 8.481 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -8.984 -1.856 8.092 1.00 0.00 H new ATOM 108 N SER A 8 -5.866 -3.645 7.542 1.00 0.00 N ATOM 109 CA SER A 8 -4.655 -3.359 6.690 1.00 0.00 C ATOM 110 C SER A 8 -4.803 -2.029 5.918 1.00 0.00 C ATOM 111 O SER A 8 -4.419 -1.927 4.761 1.00 0.00 O ATOM 112 CB SER A 8 -4.541 -4.552 5.730 1.00 0.00 C ATOM 113 OG SER A 8 -3.789 -5.585 6.356 1.00 0.00 O ATOM 0 H SER A 8 -5.651 -3.884 8.510 1.00 0.00 H new ATOM 0 HA SER A 8 -3.758 -3.244 7.299 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.533 -4.917 5.465 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.057 -4.244 4.803 1.00 0.00 H new ATOM 0 HG SER A 8 -2.832 -5.405 6.247 1.00 0.00 H new ATOM 119 N ALA A 9 -5.361 -1.016 6.559 1.00 0.00 N ATOM 120 CA ALA A 9 -5.561 0.323 5.908 1.00 0.00 C ATOM 121 C ALA A 9 -6.215 0.156 4.524 1.00 0.00 C ATOM 122 O ALA A 9 -5.636 0.467 3.499 1.00 0.00 O ATOM 123 CB ALA A 9 -4.162 0.943 5.820 1.00 0.00 C ATOM 0 H ALA A 9 -5.690 -1.067 7.523 1.00 0.00 H new ATOM 0 HA ALA A 9 -6.233 0.968 6.474 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.228 1.926 5.354 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.745 1.044 6.822 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.516 0.300 5.222 1.00 0.00 H new ATOM 129 N GLY A 10 -7.428 -0.348 4.506 1.00 0.00 N ATOM 130 CA GLY A 10 -8.157 -0.564 3.219 1.00 0.00 C ATOM 131 C GLY A 10 -7.618 -1.810 2.497 1.00 0.00 C ATOM 132 O GLY A 10 -7.807 -1.949 1.304 1.00 0.00 O ATOM 0 H GLY A 10 -7.948 -0.621 5.340 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.223 -0.682 3.413 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.045 0.311 2.579 1.00 0.00 H new ATOM 136 N GLY A 11 -6.957 -2.709 3.205 1.00 0.00 N ATOM 137 CA GLY A 11 -6.396 -3.949 2.581 1.00 0.00 C ATOM 138 C GLY A 11 -5.510 -3.585 1.383 1.00 0.00 C ATOM 139 O GLY A 11 -5.568 -4.227 0.350 1.00 0.00 O ATOM 0 H GLY A 11 -6.783 -2.627 4.207 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.815 -4.504 3.317 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.207 -4.601 2.258 1.00 0.00 H new ATOM 143 N ALA A 12 -4.701 -2.559 1.524 1.00 0.00 N ATOM 144 CA ALA A 12 -3.798 -2.122 0.410 1.00 0.00 C ATOM 145 C ALA A 12 -2.713 -1.184 0.953 1.00 0.00 C ATOM 146 O ALA A 12 -1.535 -1.428 0.769 1.00 0.00 O ATOM 147 CB ALA A 12 -4.700 -1.385 -0.588 1.00 0.00 C ATOM 0 H ALA A 12 -4.628 -2.000 2.374 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.290 -2.964 -0.060 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.102 -1.037 -1.431 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.474 -2.063 -0.948 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.165 -0.531 -0.096 1.00 0.00 H new ATOM 153 N VAL A 13 -3.105 -0.118 1.623 1.00 0.00 N ATOM 154 CA VAL A 13 -2.105 0.850 2.192 1.00 0.00 C ATOM 155 C VAL A 13 -1.139 0.120 3.145 1.00 0.00 C ATOM 156 O VAL A 13 0.028 0.457 3.210 1.00 0.00 O ATOM 157 CB VAL A 13 -2.935 1.919 2.922 1.00 0.00 C ATOM 158 CG1 VAL A 13 -2.029 2.843 3.743 1.00 0.00 C ATOM 159 CG2 VAL A 13 -3.702 2.764 1.898 1.00 0.00 C ATOM 0 H VAL A 13 -4.080 0.123 1.800 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.482 1.305 1.422 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.631 1.413 3.591 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.637 3.591 4.251 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.484 2.256 4.482 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.320 3.340 3.081 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.289 3.521 2.418 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.995 3.251 1.226 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.367 2.121 1.321 1.00 0.00 H new ATOM 169 N PHE A 14 -1.612 -0.875 3.871 1.00 0.00 N ATOM 170 CA PHE A 14 -0.718 -1.632 4.811 1.00 0.00 C ATOM 171 C PHE A 14 0.403 -2.322 4.014 1.00 0.00 C ATOM 172 O PHE A 14 1.568 -2.187 4.336 1.00 0.00 O ATOM 173 CB PHE A 14 -1.617 -2.674 5.496 1.00 0.00 C ATOM 174 CG PHE A 14 -0.782 -3.624 6.327 1.00 0.00 C ATOM 175 CD1 PHE A 14 -0.059 -3.148 7.428 1.00 0.00 C ATOM 176 CD2 PHE A 14 -0.728 -4.982 5.994 1.00 0.00 C ATOM 177 CE1 PHE A 14 0.714 -4.029 8.192 1.00 0.00 C ATOM 178 CE2 PHE A 14 0.044 -5.862 6.758 1.00 0.00 C ATOM 179 CZ PHE A 14 0.766 -5.386 7.858 1.00 0.00 C ATOM 0 H PHE A 14 -2.581 -1.194 3.851 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.244 -0.979 5.544 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.348 -2.173 6.130 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.176 -3.232 4.745 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.098 -2.100 7.687 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.284 -5.351 5.145 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.271 -3.661 9.041 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.083 -6.910 6.499 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.363 -6.066 8.448 1.00 0.00 H new ATOM 189 N VAL A 15 0.048 -3.049 2.975 1.00 0.00 N ATOM 190 CA VAL A 15 1.074 -3.753 2.132 1.00 0.00 C ATOM 191 C VAL A 15 2.049 -2.722 1.535 1.00 0.00 C ATOM 192 O VAL A 15 3.235 -2.981 1.438 1.00 0.00 O ATOM 193 CB VAL A 15 0.283 -4.485 1.032 1.00 0.00 C ATOM 194 CG1 VAL A 15 1.233 -5.028 -0.044 1.00 0.00 C ATOM 195 CG2 VAL A 15 -0.484 -5.663 1.643 1.00 0.00 C ATOM 0 H VAL A 15 -0.917 -3.185 2.673 1.00 0.00 H new ATOM 0 HA VAL A 15 1.673 -4.458 2.708 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.410 -3.775 0.580 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.656 -5.542 -0.813 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.783 -4.202 -0.495 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.936 -5.727 0.410 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.042 -6.178 0.861 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.220 -6.356 2.103 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.176 -5.293 2.400 1.00 0.00 H new ATOM 205 N GLY A 16 1.559 -1.564 1.146 1.00 0.00 N ATOM 206 CA GLY A 16 2.447 -0.508 0.561 1.00 0.00 C ATOM 207 C GLY A 16 3.489 -0.069 1.598 1.00 0.00 C ATOM 208 O GLY A 16 4.645 0.127 1.267 1.00 0.00 O ATOM 0 H GLY A 16 0.574 -1.306 1.210 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.946 -0.892 -0.329 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.850 0.348 0.247 1.00 0.00 H new ATOM 212 N LEU A 17 3.087 0.081 2.844 1.00 0.00 N ATOM 213 CA LEU A 17 4.045 0.503 3.921 1.00 0.00 C ATOM 214 C LEU A 17 5.052 -0.622 4.208 1.00 0.00 C ATOM 215 O LEU A 17 6.234 -0.370 4.367 1.00 0.00 O ATOM 216 CB LEU A 17 3.187 0.795 5.160 1.00 0.00 C ATOM 217 CG LEU A 17 3.028 2.310 5.332 1.00 0.00 C ATOM 218 CD1 LEU A 17 1.847 2.808 4.497 1.00 0.00 C ATOM 219 CD2 LEU A 17 2.776 2.637 6.808 1.00 0.00 C ATOM 0 H LEU A 17 2.130 -0.072 3.161 1.00 0.00 H new ATOM 0 HA LEU A 17 4.622 1.380 3.626 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.208 0.326 5.055 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.653 0.365 6.047 1.00 0.00 H new ATOM 0 HG LEU A 17 3.941 2.803 4.998 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.740 3.885 4.624 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.024 2.583 3.445 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.934 2.311 4.826 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.663 3.715 6.928 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.866 2.138 7.141 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.619 2.292 7.406 1.00 0.00 H new ATOM 231 N VAL A 18 4.593 -1.855 4.266 1.00 0.00 N ATOM 232 CA VAL A 18 5.517 -3.009 4.530 1.00 0.00 C ATOM 233 C VAL A 18 6.505 -3.127 3.356 1.00 0.00 C ATOM 234 O VAL A 18 7.676 -3.392 3.554 1.00 0.00 O ATOM 235 CB VAL A 18 4.625 -4.259 4.656 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.484 -5.501 4.920 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.647 -4.087 5.827 1.00 0.00 C ATOM 0 H VAL A 18 3.614 -2.111 4.141 1.00 0.00 H new ATOM 0 HA VAL A 18 6.103 -2.882 5.440 1.00 0.00 H new ATOM 0 HB VAL A 18 4.076 -4.383 3.723 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.841 -6.377 5.007 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.181 -5.643 4.094 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.042 -5.367 5.847 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.019 -4.974 5.910 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.207 -3.951 6.752 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.019 -3.214 5.651 1.00 0.00 H new ATOM 247 N LEU A 19 6.034 -2.910 2.142 1.00 0.00 N ATOM 248 CA LEU A 19 6.925 -2.982 0.936 1.00 0.00 C ATOM 249 C LEU A 19 7.928 -1.827 0.988 1.00 0.00 C ATOM 250 O LEU A 19 9.076 -1.999 0.618 1.00 0.00 O ATOM 251 CB LEU A 19 5.987 -2.871 -0.275 1.00 0.00 C ATOM 252 CG LEU A 19 6.781 -2.940 -1.587 1.00 0.00 C ATOM 253 CD1 LEU A 19 6.146 -3.972 -2.522 1.00 0.00 C ATOM 254 CD2 LEU A 19 6.763 -1.569 -2.270 1.00 0.00 C ATOM 0 H LEU A 19 5.061 -2.684 1.938 1.00 0.00 H new ATOM 0 HA LEU A 19 7.504 -3.904 0.885 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.252 -3.676 -0.247 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.434 -1.933 -0.228 1.00 0.00 H new ATOM 0 HG LEU A 19 7.809 -3.229 -1.367 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.713 -4.018 -3.452 1.00 0.00 H new ATOM 0 HD12 LEU A 19 6.155 -4.951 -2.043 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.117 -3.683 -2.738 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.327 -1.619 -3.201 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.733 -1.283 -2.484 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.216 -0.828 -1.611 1.00 0.00 H new ATOM 266 N LEU A 20 7.519 -0.666 1.464 1.00 0.00 N ATOM 267 CA LEU A 20 8.475 0.481 1.561 1.00 0.00 C ATOM 268 C LEU A 20 9.612 0.065 2.512 1.00 0.00 C ATOM 269 O LEU A 20 10.753 0.450 2.333 1.00 0.00 O ATOM 270 CB LEU A 20 7.669 1.660 2.121 1.00 0.00 C ATOM 271 CG LEU A 20 8.527 2.932 2.120 1.00 0.00 C ATOM 272 CD1 LEU A 20 7.694 4.121 1.634 1.00 0.00 C ATOM 273 CD2 LEU A 20 9.026 3.211 3.541 1.00 0.00 C ATOM 0 H LEU A 20 6.571 -0.470 1.786 1.00 0.00 H new ATOM 0 HA LEU A 20 8.918 0.760 0.605 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.773 1.816 1.521 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.338 1.436 3.135 1.00 0.00 H new ATOM 0 HG LEU A 20 9.377 2.790 1.452 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.309 5.021 1.636 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.338 3.927 0.622 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.841 4.263 2.298 1.00 0.00 H new ATOM 0 HD21 LEU A 20 9.636 4.114 3.542 1.00 0.00 H new ATOM 0 HD22 LEU A 20 8.173 3.348 4.206 1.00 0.00 H new ATOM 0 HD23 LEU A 20 9.625 2.369 3.888 1.00 0.00 H new ATOM 285 N THR A 21 9.294 -0.740 3.505 1.00 0.00 N ATOM 286 CA THR A 21 10.326 -1.226 4.467 1.00 0.00 C ATOM 287 C THR A 21 10.742 -2.656 4.066 1.00 0.00 C ATOM 288 O THR A 21 11.117 -3.452 4.906 1.00 0.00 O ATOM 289 CB THR A 21 9.661 -1.195 5.856 1.00 0.00 C ATOM 290 OG1 THR A 21 8.963 0.031 6.034 1.00 0.00 O ATOM 291 CG2 THR A 21 10.726 -1.323 6.951 1.00 0.00 C ATOM 0 H THR A 21 8.350 -1.081 3.686 1.00 0.00 H new ATOM 0 HA THR A 21 11.227 -0.612 4.470 1.00 0.00 H new ATOM 0 HB THR A 21 8.962 -2.029 5.924 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.077 -0.034 5.619 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.246 -1.300 7.930 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.260 -2.266 6.831 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.430 -0.495 6.873 1.00 0.00 H new ATOM 299 N LEU A 22 10.677 -2.973 2.781 1.00 0.00 N ATOM 300 CA LEU A 22 11.055 -4.323 2.254 1.00 0.00 C ATOM 301 C LEU A 22 10.135 -5.420 2.801 1.00 0.00 C ATOM 302 O LEU A 22 10.439 -6.096 3.767 1.00 0.00 O ATOM 303 CB LEU A 22 12.507 -4.545 2.666 1.00 0.00 C ATOM 304 CG LEU A 22 13.233 -5.385 1.610 1.00 0.00 C ATOM 305 CD1 LEU A 22 14.723 -5.039 1.615 1.00 0.00 C ATOM 306 CD2 LEU A 22 13.056 -6.875 1.923 1.00 0.00 C ATOM 0 H LEU A 22 10.366 -2.323 2.060 1.00 0.00 H new ATOM 0 HA LEU A 22 10.945 -4.367 1.170 1.00 0.00 H new ATOM 0 HB2 LEU A 22 13.009 -3.585 2.786 1.00 0.00 H new ATOM 0 HB3 LEU A 22 12.546 -5.049 3.632 1.00 0.00 H new ATOM 0 HG LEU A 22 12.812 -5.169 0.628 1.00 0.00 H new ATOM 0 HD11 LEU A 22 15.238 -5.637 0.863 1.00 0.00 H new ATOM 0 HD12 LEU A 22 14.852 -3.981 1.387 1.00 0.00 H new ATOM 0 HD13 LEU A 22 15.143 -5.252 2.598 1.00 0.00 H new ATOM 0 HD21 LEU A 22 13.574 -7.469 1.170 1.00 0.00 H new ATOM 0 HD22 LEU A 22 13.473 -7.092 2.906 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.995 -7.125 1.916 1.00 0.00 H new ATOM 318 N SER A 23 9.007 -5.586 2.163 1.00 0.00 N ATOM 319 CA SER A 23 8.018 -6.630 2.594 1.00 0.00 C ATOM 320 C SER A 23 8.537 -8.042 2.255 1.00 0.00 C ATOM 321 O SER A 23 9.138 -8.238 1.212 1.00 0.00 O ATOM 322 CB SER A 23 6.733 -6.344 1.811 1.00 0.00 C ATOM 323 OG SER A 23 5.705 -7.219 2.265 1.00 0.00 O ATOM 0 H SER A 23 8.721 -5.038 1.351 1.00 0.00 H new ATOM 0 HA SER A 23 7.853 -6.595 3.671 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.431 -5.306 1.950 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.904 -6.486 0.744 1.00 0.00 H new ATOM 0 HG SER A 23 4.879 -7.039 1.768 1.00 0.00 H new ATOM 329 N PRO A 24 8.289 -8.985 3.141 1.00 0.00 N ATOM 330 CA PRO A 24 8.741 -10.386 2.915 1.00 0.00 C ATOM 331 C PRO A 24 7.814 -11.090 1.906 1.00 0.00 C ATOM 332 O PRO A 24 6.851 -11.738 2.278 1.00 0.00 O ATOM 333 CB PRO A 24 8.658 -11.017 4.305 1.00 0.00 C ATOM 334 CG PRO A 24 7.636 -10.217 5.047 1.00 0.00 C ATOM 335 CD PRO A 24 7.576 -8.847 4.423 1.00 0.00 C ATOM 0 HA PRO A 24 9.743 -10.460 2.491 1.00 0.00 H new ATOM 0 HB2 PRO A 24 8.366 -12.065 4.243 1.00 0.00 H new ATOM 0 HB3 PRO A 24 9.624 -10.984 4.809 1.00 0.00 H new ATOM 0 HG2 PRO A 24 6.661 -10.702 4.996 1.00 0.00 H new ATOM 0 HG3 PRO A 24 7.901 -10.144 6.102 1.00 0.00 H new ATOM 0 HD2 PRO A 24 6.545 -8.527 4.270 1.00 0.00 H new ATOM 0 HD3 PRO A 24 8.050 -8.101 5.061 1.00 0.00 H new ATOM 343 N HIS A 25 8.107 -10.959 0.632 1.00 0.00 N ATOM 344 CA HIS A 25 7.260 -11.609 -0.422 1.00 0.00 C ATOM 345 C HIS A 25 7.726 -13.055 -0.663 1.00 0.00 C ATOM 346 O HIS A 25 6.915 -13.955 -0.772 1.00 0.00 O ATOM 347 CB HIS A 25 7.439 -10.759 -1.688 1.00 0.00 C ATOM 348 CG HIS A 25 6.100 -10.525 -2.336 1.00 0.00 C ATOM 349 ND1 HIS A 25 5.531 -9.264 -2.431 1.00 0.00 N ATOM 350 CD2 HIS A 25 5.205 -11.384 -2.927 1.00 0.00 C ATOM 351 CE1 HIS A 25 4.349 -9.398 -3.057 1.00 0.00 C ATOM 352 NE2 HIS A 25 4.100 -10.669 -3.382 1.00 0.00 N ATOM 0 H HIS A 25 8.901 -10.427 0.275 1.00 0.00 H new ATOM 0 HA HIS A 25 6.212 -11.659 -0.125 1.00 0.00 H new ATOM 0 HB2 HIS A 25 7.903 -9.806 -1.435 1.00 0.00 H new ATOM 0 HB3 HIS A 25 8.108 -11.264 -2.385 1.00 0.00 H new ATOM 0 HD2 HIS A 25 5.338 -12.451 -3.024 1.00 0.00 H new ATOM 0 HE1 HIS A 25 3.681 -8.577 -3.271 1.00 0.00 H new ATOM 0 HE2 HIS A 25 3.278 -11.037 -3.860 1.00 0.00 H new ATOM 360 N TYR A 26 9.020 -13.277 -0.744 1.00 0.00 N ATOM 361 CA TYR A 26 9.550 -14.660 -0.973 1.00 0.00 C ATOM 362 C TYR A 26 10.339 -15.127 0.263 1.00 0.00 C ATOM 363 O TYR A 26 11.518 -15.433 0.185 1.00 0.00 O ATOM 364 CB TYR A 26 10.455 -14.545 -2.210 1.00 0.00 C ATOM 365 CG TYR A 26 9.671 -14.883 -3.459 1.00 0.00 C ATOM 366 CD1 TYR A 26 9.504 -16.220 -3.842 1.00 0.00 C ATOM 367 CD2 TYR A 26 9.113 -13.859 -4.235 1.00 0.00 C ATOM 368 CE1 TYR A 26 8.781 -16.532 -4.999 1.00 0.00 C ATOM 369 CE2 TYR A 26 8.391 -14.172 -5.391 1.00 0.00 C ATOM 370 CZ TYR A 26 8.225 -15.508 -5.774 1.00 0.00 C ATOM 371 OH TYR A 26 7.513 -15.816 -6.915 1.00 0.00 O ATOM 0 H TYR A 26 9.734 -12.554 -0.661 1.00 0.00 H new ATOM 0 HA TYR A 26 8.760 -15.394 -1.133 1.00 0.00 H new ATOM 0 HB2 TYR A 26 10.856 -13.534 -2.285 1.00 0.00 H new ATOM 0 HB3 TYR A 26 11.306 -15.219 -2.112 1.00 0.00 H new ATOM 0 HD1 TYR A 26 9.933 -17.010 -3.244 1.00 0.00 H new ATOM 0 HD2 TYR A 26 9.240 -12.828 -3.941 1.00 0.00 H new ATOM 0 HE1 TYR A 26 8.652 -17.563 -5.294 1.00 0.00 H new ATOM 0 HE2 TYR A 26 7.961 -13.382 -5.989 1.00 0.00 H new ATOM 0 HH TYR A 26 7.194 -14.990 -7.335 1.00 0.00 H new ATOM 381 N LYS A 27 9.690 -15.182 1.405 1.00 0.00 N ATOM 382 CA LYS A 27 10.382 -15.626 2.657 1.00 0.00 C ATOM 383 C LYS A 27 9.585 -16.749 3.341 1.00 0.00 C ATOM 384 O LYS A 27 10.136 -17.827 3.490 1.00 0.00 O ATOM 385 CB LYS A 27 10.456 -14.374 3.543 1.00 0.00 C ATOM 386 CG LYS A 27 11.637 -14.490 4.513 1.00 0.00 C ATOM 387 CD LYS A 27 11.200 -15.224 5.789 1.00 0.00 C ATOM 388 CE LYS A 27 11.868 -16.605 5.857 1.00 0.00 C ATOM 389 NZ LYS A 27 13.222 -16.378 6.447 1.00 0.00 N ATOM 390 OXT LYS A 27 8.443 -16.516 3.706 1.00 0.00 O ATOM 0 H LYS A 27 8.707 -14.937 1.522 1.00 0.00 H new ATOM 0 HA LYS A 27 11.374 -16.032 2.459 1.00 0.00 H new ATOM 0 HB2 LYS A 27 10.570 -13.485 2.923 1.00 0.00 H new ATOM 0 HB3 LYS A 27 9.527 -14.257 4.100 1.00 0.00 H new ATOM 0 HG2 LYS A 27 12.457 -15.028 4.037 1.00 0.00 H new ATOM 0 HG3 LYS A 27 12.010 -13.497 4.765 1.00 0.00 H new ATOM 0 HD2 LYS A 27 11.470 -14.637 6.667 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.116 -15.335 5.801 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.285 -17.291 6.471 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.944 -17.051 4.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 13.726 -17.285 6.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 13.761 -15.729 5.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 13.122 -15.962 7.395 1.00 0.00 H new TER 404 LYS A 27