USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 233 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 10 SER OG : rot 21:sc= 0.331 USER MOD Set 1.2: A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLU N :NH3+ 150:sc= -0.019 (180deg=-0.815) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -0.0698 X(o=-0.07,f=-0.07) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 55:sc= -0.03 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0597 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 11.569 5.716 5.246 1.00 0.00 N ATOM 2 CA GLU A 1 11.414 5.356 3.801 1.00 0.00 C ATOM 3 C GLU A 1 10.239 4.381 3.614 1.00 0.00 C ATOM 4 O GLU A 1 10.415 3.242 3.222 1.00 0.00 O ATOM 5 CB GLU A 1 12.746 4.705 3.395 1.00 0.00 C ATOM 6 CG GLU A 1 13.077 3.533 4.329 1.00 0.00 C ATOM 7 CD GLU A 1 13.612 2.361 3.504 1.00 0.00 C ATOM 8 OE1 GLU A 1 14.811 2.317 3.282 1.00 0.00 O ATOM 9 OE2 GLU A 1 12.816 1.526 3.108 1.00 0.00 O ATOM 0 H1 GLU A 1 12.569 5.919 5.448 1.00 0.00 H new ATOM 0 H2 GLU A 1 10.996 6.557 5.458 1.00 0.00 H new ATOM 0 H3 GLU A 1 11.250 4.922 5.838 1.00 0.00 H new ATOM 0 HA GLU A 1 11.194 6.227 3.183 1.00 0.00 H new ATOM 0 HB2 GLU A 1 12.686 4.352 2.366 1.00 0.00 H new ATOM 0 HB3 GLU A 1 13.546 5.445 3.432 1.00 0.00 H new ATOM 0 HG2 GLU A 1 13.818 3.840 5.068 1.00 0.00 H new ATOM 0 HG3 GLU A 1 12.186 3.229 4.878 1.00 0.00 H new ATOM 18 N CYS A 2 9.037 4.827 3.889 1.00 0.00 N ATOM 19 CA CYS A 2 7.845 3.934 3.729 1.00 0.00 C ATOM 20 C CYS A 2 7.530 3.715 2.241 1.00 0.00 C ATOM 21 O CYS A 2 8.151 4.299 1.371 1.00 0.00 O ATOM 22 CB CYS A 2 6.690 4.664 4.427 1.00 0.00 C ATOM 23 SG CYS A 2 6.457 6.303 3.691 1.00 0.00 S ATOM 0 H CYS A 2 8.829 5.770 4.217 1.00 0.00 H new ATOM 0 HA CYS A 2 8.017 2.948 4.160 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.773 4.082 4.336 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.901 4.761 5.492 1.00 0.00 H new ATOM 28 N ARG A 3 6.572 2.872 1.944 1.00 0.00 N ATOM 29 CA ARG A 3 6.215 2.604 0.515 1.00 0.00 C ATOM 30 C ARG A 3 5.020 3.458 0.084 1.00 0.00 C ATOM 31 O ARG A 3 4.058 3.611 0.811 1.00 0.00 O ATOM 32 CB ARG A 3 5.863 1.116 0.458 1.00 0.00 C ATOM 33 CG ARG A 3 7.037 0.337 -0.138 1.00 0.00 C ATOM 34 CD ARG A 3 6.946 0.364 -1.667 1.00 0.00 C ATOM 35 NE ARG A 3 8.358 0.365 -2.149 1.00 0.00 N ATOM 36 CZ ARG A 3 9.138 -0.658 -1.906 1.00 0.00 C ATOM 37 NH1 ARG A 3 8.815 -1.847 -2.345 1.00 0.00 N ATOM 38 NH2 ARG A 3 10.241 -0.488 -1.224 1.00 0.00 N ATOM 0 H ARG A 3 6.021 2.357 2.630 1.00 0.00 H new ATOM 0 HA ARG A 3 7.034 2.854 -0.159 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.638 0.746 1.458 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.969 0.966 -0.147 1.00 0.00 H new ATOM 0 HG2 ARG A 3 7.980 0.775 0.188 1.00 0.00 H new ATOM 0 HG3 ARG A 3 7.023 -0.693 0.219 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.403 -0.503 -2.043 1.00 0.00 H new ATOM 0 HD3 ARG A 3 6.412 1.249 -2.013 1.00 0.00 H new ATOM 0 HE ARG A 3 8.717 1.165 -2.670 1.00 0.00 H new ATOM 0 HH11 ARG A 3 7.955 -1.978 -2.877 1.00 0.00 H new ATOM 0 HH12 ARG A 3 9.423 -2.643 -2.155 1.00 0.00 H new ATOM 0 HH21 ARG A 3 10.492 0.440 -0.883 1.00 0.00 H new ATOM 0 HH22 ARG A 3 10.850 -1.283 -1.033 1.00 0.00 H new ATOM 52 N LYS A 4 5.078 4.014 -1.100 1.00 0.00 N ATOM 53 CA LYS A 4 3.953 4.866 -1.593 1.00 0.00 C ATOM 54 C LYS A 4 2.877 4.007 -2.270 1.00 0.00 C ATOM 55 O LYS A 4 2.890 2.792 -2.185 1.00 0.00 O ATOM 56 CB LYS A 4 4.592 5.822 -2.607 1.00 0.00 C ATOM 57 CG LYS A 4 5.019 7.112 -1.900 1.00 0.00 C ATOM 58 CD LYS A 4 5.502 8.128 -2.937 1.00 0.00 C ATOM 59 CE LYS A 4 6.748 7.587 -3.648 1.00 0.00 C ATOM 60 NZ LYS A 4 7.465 8.794 -4.150 1.00 0.00 N ATOM 0 H LYS A 4 5.859 3.914 -1.749 1.00 0.00 H new ATOM 0 HA LYS A 4 3.460 5.399 -0.780 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.456 5.349 -3.074 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.884 6.050 -3.404 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.183 7.523 -1.335 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.814 6.901 -1.185 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.713 8.324 -3.663 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.731 9.077 -2.452 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.374 7.013 -2.964 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.476 6.921 -4.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 8.330 8.502 -4.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.848 9.317 -4.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.718 9.406 -3.348 1.00 0.00 H new ATOM 74 N MET A 5 1.945 4.641 -2.938 1.00 0.00 N ATOM 75 CA MET A 5 0.851 3.892 -3.629 1.00 0.00 C ATOM 76 C MET A 5 1.421 2.983 -4.728 1.00 0.00 C ATOM 77 O MET A 5 2.240 3.399 -5.527 1.00 0.00 O ATOM 78 CB MET A 5 -0.037 4.978 -4.242 1.00 0.00 C ATOM 79 CG MET A 5 -1.417 4.399 -4.566 1.00 0.00 C ATOM 80 SD MET A 5 -1.864 4.822 -6.269 1.00 0.00 S ATOM 81 CE MET A 5 -2.539 6.465 -5.924 1.00 0.00 C ATOM 0 H MET A 5 1.895 5.655 -3.035 1.00 0.00 H new ATOM 0 HA MET A 5 0.303 3.244 -2.944 1.00 0.00 H new ATOM 0 HB2 MET A 5 -0.137 5.813 -3.549 1.00 0.00 H new ATOM 0 HB3 MET A 5 0.425 5.370 -5.148 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.408 3.316 -4.439 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.161 4.795 -3.874 1.00 0.00 H new ATOM 0 HE1 MET A 5 -2.882 6.920 -6.853 1.00 0.00 H new ATOM 0 HE2 MET A 5 -3.377 6.376 -5.232 1.00 0.00 H new ATOM 0 HE3 MET A 5 -1.765 7.090 -5.478 1.00 0.00 H new ATOM 91 N PHE A 6 0.978 1.747 -4.770 1.00 0.00 N ATOM 92 CA PHE A 6 1.464 0.782 -5.811 1.00 0.00 C ATOM 93 C PHE A 6 2.999 0.761 -5.876 1.00 0.00 C ATOM 94 O PHE A 6 3.588 0.857 -6.938 1.00 0.00 O ATOM 95 CB PHE A 6 0.866 1.280 -7.133 1.00 0.00 C ATOM 96 CG PHE A 6 -0.563 0.803 -7.252 1.00 0.00 C ATOM 97 CD1 PHE A 6 -1.577 1.438 -6.524 1.00 0.00 C ATOM 98 CD2 PHE A 6 -0.874 -0.273 -8.090 1.00 0.00 C ATOM 99 CE1 PHE A 6 -2.899 0.996 -6.632 1.00 0.00 C ATOM 100 CE2 PHE A 6 -2.198 -0.716 -8.198 1.00 0.00 C ATOM 101 CZ PHE A 6 -3.211 -0.082 -7.469 1.00 0.00 C ATOM 0 H PHE A 6 0.293 1.362 -4.120 1.00 0.00 H new ATOM 0 HA PHE A 6 1.158 -0.240 -5.586 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.902 2.369 -7.173 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.455 0.911 -7.973 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.337 2.270 -5.878 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.093 -0.762 -8.654 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.680 1.486 -6.070 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.438 -1.547 -8.844 1.00 0.00 H new ATOM 0 HZ PHE A 6 -4.232 -0.424 -7.552 1.00 0.00 H new ATOM 111 N GLY A 7 3.649 0.627 -4.748 1.00 0.00 N ATOM 112 CA GLY A 7 5.143 0.589 -4.736 1.00 0.00 C ATOM 113 C GLY A 7 5.624 -0.815 -4.340 1.00 0.00 C ATOM 114 O GLY A 7 6.679 -1.255 -4.755 1.00 0.00 O ATOM 0 H GLY A 7 3.208 0.542 -3.832 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.531 0.852 -5.720 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.529 1.327 -4.033 1.00 0.00 H new ATOM 118 N GLY A 8 4.858 -1.514 -3.535 1.00 0.00 N ATOM 119 CA GLY A 8 5.262 -2.885 -3.099 1.00 0.00 C ATOM 120 C GLY A 8 4.974 -3.029 -1.604 1.00 0.00 C ATOM 121 O GLY A 8 5.295 -2.158 -0.819 1.00 0.00 O ATOM 0 H GLY A 8 3.966 -1.190 -3.161 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.713 -3.638 -3.664 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.321 -3.048 -3.297 1.00 0.00 H new ATOM 125 N CYS A 9 4.363 -4.113 -1.201 1.00 0.00 N ATOM 126 CA CYS A 9 4.049 -4.292 0.247 1.00 0.00 C ATOM 127 C CYS A 9 4.254 -5.748 0.684 1.00 0.00 C ATOM 128 O CYS A 9 4.491 -6.628 -0.123 1.00 0.00 O ATOM 129 CB CYS A 9 2.579 -3.893 0.384 1.00 0.00 C ATOM 130 SG CYS A 9 2.175 -3.697 2.125 1.00 0.00 S ATOM 0 H CYS A 9 4.069 -4.878 -1.809 1.00 0.00 H new ATOM 0 HA CYS A 9 4.703 -3.690 0.878 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.392 -2.962 -0.151 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.941 -4.653 -0.066 1.00 0.00 H new ATOM 135 N SER A 10 4.153 -5.995 1.966 1.00 0.00 N ATOM 136 CA SER A 10 4.325 -7.377 2.503 1.00 0.00 C ATOM 137 C SER A 10 3.481 -7.530 3.773 1.00 0.00 C ATOM 138 O SER A 10 2.727 -8.473 3.920 1.00 0.00 O ATOM 139 CB SER A 10 5.816 -7.500 2.826 1.00 0.00 C ATOM 140 OG SER A 10 6.527 -7.850 1.646 1.00 0.00 O ATOM 0 H SER A 10 3.956 -5.286 2.672 1.00 0.00 H new ATOM 0 HA SER A 10 4.007 -8.147 1.801 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.192 -6.558 3.224 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.972 -8.256 3.595 1.00 0.00 H new ATOM 0 HG SER A 10 5.994 -7.610 0.860 1.00 0.00 H new ATOM 146 N VAL A 11 3.596 -6.590 4.681 1.00 0.00 N ATOM 147 CA VAL A 11 2.799 -6.644 5.944 1.00 0.00 C ATOM 148 C VAL A 11 1.872 -5.421 6.015 1.00 0.00 C ATOM 149 O VAL A 11 2.029 -4.473 5.268 1.00 0.00 O ATOM 150 CB VAL A 11 3.830 -6.605 7.079 1.00 0.00 C ATOM 151 CG1 VAL A 11 3.137 -6.887 8.416 1.00 0.00 C ATOM 152 CG2 VAL A 11 4.910 -7.665 6.836 1.00 0.00 C ATOM 0 H VAL A 11 4.213 -5.782 4.599 1.00 0.00 H new ATOM 0 HA VAL A 11 2.174 -7.535 6.005 1.00 0.00 H new ATOM 0 HB VAL A 11 4.290 -5.617 7.107 1.00 0.00 H new ATOM 0 HG11 VAL A 11 3.872 -6.859 9.220 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.373 -6.131 8.596 1.00 0.00 H new ATOM 0 HG13 VAL A 11 2.672 -7.872 8.384 1.00 0.00 H new ATOM 0 HG21 VAL A 11 5.640 -7.633 7.645 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.450 -8.652 6.801 1.00 0.00 H new ATOM 0 HG23 VAL A 11 5.410 -7.465 5.888 1.00 0.00 H new ATOM 162 N ASP A 12 0.909 -5.437 6.902 1.00 0.00 N ATOM 163 CA ASP A 12 -0.034 -4.283 7.024 1.00 0.00 C ATOM 164 C ASP A 12 0.735 -2.973 7.246 1.00 0.00 C ATOM 165 O ASP A 12 0.489 -1.982 6.585 1.00 0.00 O ATOM 166 CB ASP A 12 -0.910 -4.607 8.239 1.00 0.00 C ATOM 167 CG ASP A 12 -2.017 -3.556 8.368 1.00 0.00 C ATOM 168 OD1 ASP A 12 -3.017 -3.692 7.682 1.00 0.00 O ATOM 169 OD2 ASP A 12 -1.845 -2.636 9.150 1.00 0.00 O ATOM 0 H ASP A 12 0.734 -6.204 7.551 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.626 -4.146 6.119 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.347 -5.599 8.131 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -0.303 -4.624 9.144 1.00 0.00 H new ATOM 174 N SER A 13 1.659 -2.967 8.172 1.00 0.00 N ATOM 175 CA SER A 13 2.451 -1.725 8.446 1.00 0.00 C ATOM 176 C SER A 13 3.724 -1.698 7.585 1.00 0.00 C ATOM 177 O SER A 13 4.827 -1.623 8.094 1.00 0.00 O ATOM 178 CB SER A 13 2.804 -1.799 9.934 1.00 0.00 C ATOM 179 OG SER A 13 3.221 -0.515 10.380 1.00 0.00 O ATOM 0 H SER A 13 1.901 -3.770 8.753 1.00 0.00 H new ATOM 0 HA SER A 13 1.893 -0.820 8.205 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.940 -2.134 10.509 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.597 -2.529 10.096 1.00 0.00 H new ATOM 0 HG SER A 13 3.447 -0.557 11.333 1.00 0.00 H new ATOM 185 N ASP A 14 3.579 -1.757 6.284 1.00 0.00 N ATOM 186 CA ASP A 14 4.780 -1.735 5.391 1.00 0.00 C ATOM 187 C ASP A 14 4.632 -0.663 4.297 1.00 0.00 C ATOM 188 O ASP A 14 5.197 -0.781 3.225 1.00 0.00 O ATOM 189 CB ASP A 14 4.830 -3.136 4.770 1.00 0.00 C ATOM 190 CG ASP A 14 6.285 -3.596 4.648 1.00 0.00 C ATOM 191 OD1 ASP A 14 6.915 -3.250 3.662 1.00 0.00 O ATOM 192 OD2 ASP A 14 6.743 -4.289 5.542 1.00 0.00 O ATOM 0 H ASP A 14 2.682 -1.819 5.802 1.00 0.00 H new ATOM 0 HA ASP A 14 5.691 -1.491 5.937 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.267 -3.837 5.386 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.358 -3.126 3.787 1.00 0.00 H new ATOM 197 N CYS A 15 3.877 0.382 4.559 1.00 0.00 N ATOM 198 CA CYS A 15 3.692 1.459 3.535 1.00 0.00 C ATOM 199 C CYS A 15 3.603 2.837 4.207 1.00 0.00 C ATOM 200 O CYS A 15 3.684 2.956 5.416 1.00 0.00 O ATOM 201 CB CYS A 15 2.371 1.128 2.836 1.00 0.00 C ATOM 202 SG CYS A 15 2.400 -0.583 2.255 1.00 0.00 S ATOM 0 H CYS A 15 3.382 0.533 5.438 1.00 0.00 H new ATOM 0 HA CYS A 15 4.529 1.499 2.838 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.538 1.274 3.524 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.214 1.805 1.996 1.00 0.00 H new ATOM 207 N CYS A 16 3.432 3.876 3.427 1.00 0.00 N ATOM 208 CA CYS A 16 3.329 5.251 4.006 1.00 0.00 C ATOM 209 C CYS A 16 1.935 5.465 4.615 1.00 0.00 C ATOM 210 O CYS A 16 1.172 4.532 4.788 1.00 0.00 O ATOM 211 CB CYS A 16 3.551 6.210 2.830 1.00 0.00 C ATOM 212 SG CYS A 16 5.209 5.971 2.139 1.00 0.00 S ATOM 0 H CYS A 16 3.359 3.830 2.411 1.00 0.00 H new ATOM 0 HA CYS A 16 4.057 5.413 4.801 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.799 6.035 2.061 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.432 7.241 3.163 1.00 0.00 H new ATOM 217 N ALA A 17 1.604 6.687 4.946 1.00 0.00 N ATOM 218 CA ALA A 17 0.272 6.975 5.550 1.00 0.00 C ATOM 219 C ALA A 17 -0.859 6.721 4.543 1.00 0.00 C ATOM 220 O ALA A 17 -0.680 6.848 3.346 1.00 0.00 O ATOM 221 CB ALA A 17 0.322 8.455 5.933 1.00 0.00 C ATOM 0 H ALA A 17 2.205 7.502 4.822 1.00 0.00 H new ATOM 0 HA ALA A 17 0.072 6.331 6.407 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.626 8.746 6.386 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.130 8.619 6.645 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.497 9.056 5.041 1.00 0.00 H new ATOM 227 N HIS A 18 -2.025 6.366 5.035 1.00 0.00 N ATOM 228 CA HIS A 18 -3.202 6.099 4.143 1.00 0.00 C ATOM 229 C HIS A 18 -2.899 4.966 3.154 1.00 0.00 C ATOM 230 O HIS A 18 -3.464 4.907 2.081 1.00 0.00 O ATOM 231 CB HIS A 18 -3.472 7.413 3.393 1.00 0.00 C ATOM 232 CG HIS A 18 -3.514 8.562 4.368 1.00 0.00 C ATOM 233 ND1 HIS A 18 -4.329 8.551 5.491 1.00 0.00 N ATOM 234 CD2 HIS A 18 -2.841 9.757 4.405 1.00 0.00 C ATOM 235 CE1 HIS A 18 -4.124 9.706 6.151 1.00 0.00 C ATOM 236 NE2 HIS A 18 -3.227 10.477 5.532 1.00 0.00 N ATOM 0 H HIS A 18 -2.213 6.248 6.031 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.069 5.782 4.722 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.693 7.584 2.650 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.418 7.347 2.855 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -2.121 10.089 3.671 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -4.624 9.976 7.069 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -2.895 11.397 5.823 1.00 0.00 H new ATOM 244 N LEU A 19 -2.019 4.062 3.509 1.00 0.00 N ATOM 245 CA LEU A 19 -1.692 2.929 2.590 1.00 0.00 C ATOM 246 C LEU A 19 -1.811 1.599 3.340 1.00 0.00 C ATOM 247 O LEU A 19 -1.407 1.482 4.482 1.00 0.00 O ATOM 248 CB LEU A 19 -0.250 3.175 2.139 1.00 0.00 C ATOM 249 CG LEU A 19 -0.261 4.066 0.897 1.00 0.00 C ATOM 250 CD1 LEU A 19 0.969 4.975 0.901 1.00 0.00 C ATOM 251 CD2 LEU A 19 -0.248 3.196 -0.361 1.00 0.00 C ATOM 0 H LEU A 19 -1.514 4.060 4.395 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.371 2.876 1.739 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.318 3.651 2.938 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.242 2.228 1.918 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.162 4.679 0.905 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.956 5.608 0.014 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.956 5.601 1.793 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.872 4.365 0.899 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.256 3.834 -1.245 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.650 2.579 -0.367 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.129 2.554 -0.369 1.00 0.00 H new ATOM 263 N GLY A 20 -2.369 0.596 2.708 1.00 0.00 N ATOM 264 CA GLY A 20 -2.523 -0.728 3.385 1.00 0.00 C ATOM 265 C GLY A 20 -2.042 -1.844 2.458 1.00 0.00 C ATOM 266 O GLY A 20 -2.176 -1.765 1.250 1.00 0.00 O ATOM 0 H GLY A 20 -2.724 0.637 1.753 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.950 -0.741 4.312 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.567 -0.890 3.653 1.00 0.00 H new ATOM 270 N CYS A 21 -1.487 -2.886 3.021 1.00 0.00 N ATOM 271 CA CYS A 21 -0.993 -4.026 2.188 1.00 0.00 C ATOM 272 C CYS A 21 -2.172 -4.718 1.498 1.00 0.00 C ATOM 273 O CYS A 21 -3.102 -5.162 2.143 1.00 0.00 O ATOM 274 CB CYS A 21 -0.315 -4.976 3.181 1.00 0.00 C ATOM 275 SG CYS A 21 1.304 -5.456 2.566 1.00 0.00 S ATOM 0 H CYS A 21 -1.354 -2.998 4.026 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.309 -3.704 1.403 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.215 -4.490 4.151 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.933 -5.861 3.330 1.00 0.00 H new ATOM 280 N LYS A 22 -2.142 -4.805 0.192 1.00 0.00 N ATOM 281 CA LYS A 22 -3.267 -5.462 -0.542 1.00 0.00 C ATOM 282 C LYS A 22 -3.309 -6.965 -0.228 1.00 0.00 C ATOM 283 O LYS A 22 -2.322 -7.658 -0.390 1.00 0.00 O ATOM 284 CB LYS A 22 -2.973 -5.237 -2.027 1.00 0.00 C ATOM 285 CG LYS A 22 -4.262 -5.415 -2.834 1.00 0.00 C ATOM 286 CD LYS A 22 -5.149 -4.181 -2.655 1.00 0.00 C ATOM 287 CE LYS A 22 -6.366 -4.283 -3.581 1.00 0.00 C ATOM 288 NZ LYS A 22 -7.552 -4.229 -2.679 1.00 0.00 N ATOM 0 H LYS A 22 -1.389 -4.450 -0.397 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.233 -5.049 -0.252 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.570 -4.236 -2.181 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.216 -5.942 -2.370 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.027 -5.557 -3.889 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.791 -6.308 -2.502 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.474 -4.102 -1.618 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.582 -3.278 -2.881 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.382 -3.465 -4.301 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.349 -5.211 -4.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.422 -4.294 -3.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.515 -5.024 -2.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.547 -3.332 -2.153 1.00 0.00 H new ATOM 302 N PRO A 23 -4.466 -7.420 0.208 1.00 0.00 N ATOM 303 CA PRO A 23 -4.649 -8.858 0.545 1.00 0.00 C ATOM 304 C PRO A 23 -4.674 -9.708 -0.732 1.00 0.00 C ATOM 305 O PRO A 23 -4.064 -10.758 -0.799 1.00 0.00 O ATOM 306 CB PRO A 23 -6.007 -8.892 1.247 1.00 0.00 C ATOM 307 CG PRO A 23 -6.736 -7.690 0.739 1.00 0.00 C ATOM 308 CD PRO A 23 -5.698 -6.647 0.425 1.00 0.00 C ATOM 0 HA PRO A 23 -3.845 -9.259 1.162 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -6.548 -9.809 1.015 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -5.892 -8.855 2.330 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -7.315 -7.938 -0.150 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.440 -7.322 1.485 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -5.968 -6.070 -0.460 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.584 -5.938 1.245 1.00 0.00 H new ATOM 316 N THR A 24 -5.374 -9.256 -1.746 1.00 0.00 N ATOM 317 CA THR A 24 -5.442 -10.027 -3.025 1.00 0.00 C ATOM 318 C THR A 24 -4.059 -10.078 -3.687 1.00 0.00 C ATOM 319 O THR A 24 -3.608 -11.123 -4.115 1.00 0.00 O ATOM 320 CB THR A 24 -6.436 -9.254 -3.901 1.00 0.00 C ATOM 321 OG1 THR A 24 -7.670 -9.114 -3.208 1.00 0.00 O ATOM 322 CG2 THR A 24 -6.675 -10.011 -5.210 1.00 0.00 C ATOM 0 H THR A 24 -5.902 -8.383 -1.741 1.00 0.00 H new ATOM 0 HA THR A 24 -5.755 -11.060 -2.871 1.00 0.00 H new ATOM 0 HB THR A 24 -6.025 -8.269 -4.123 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.305 -8.619 -3.767 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.382 -9.456 -5.827 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.732 -10.118 -5.746 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.082 -10.998 -4.990 1.00 0.00 H new ATOM 330 N LEU A 25 -3.383 -8.956 -3.769 1.00 0.00 N ATOM 331 CA LEU A 25 -2.028 -8.940 -4.398 1.00 0.00 C ATOM 332 C LEU A 25 -0.955 -8.733 -3.313 1.00 0.00 C ATOM 333 O LEU A 25 -0.941 -9.434 -2.320 1.00 0.00 O ATOM 334 CB LEU A 25 -2.059 -7.774 -5.398 1.00 0.00 C ATOM 335 CG LEU A 25 -3.101 -8.046 -6.491 1.00 0.00 C ATOM 336 CD1 LEU A 25 -3.068 -6.911 -7.517 1.00 0.00 C ATOM 337 CD2 LEU A 25 -2.782 -9.372 -7.192 1.00 0.00 C ATOM 0 H LEU A 25 -3.712 -8.053 -3.427 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.784 -9.876 -4.901 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.298 -6.846 -4.879 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.075 -7.643 -5.847 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.091 -8.105 -6.039 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.807 -7.102 -8.295 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -3.297 -5.967 -7.023 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.076 -6.855 -7.965 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.524 -9.561 -7.967 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.792 -9.316 -7.644 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.803 -10.183 -6.464 1.00 0.00 H new ATOM 349 N LYS A 26 -0.060 -7.785 -3.487 1.00 0.00 N ATOM 350 CA LYS A 26 0.998 -7.553 -2.455 1.00 0.00 C ATOM 351 C LYS A 26 1.611 -6.154 -2.626 1.00 0.00 C ATOM 352 O LYS A 26 2.814 -5.999 -2.733 1.00 0.00 O ATOM 353 CB LYS A 26 2.050 -8.643 -2.706 1.00 0.00 C ATOM 354 CG LYS A 26 1.962 -9.710 -1.609 1.00 0.00 C ATOM 355 CD LYS A 26 3.192 -9.616 -0.701 1.00 0.00 C ATOM 356 CE LYS A 26 4.174 -10.741 -1.046 1.00 0.00 C ATOM 357 NZ LYS A 26 5.310 -10.575 -0.094 1.00 0.00 N ATOM 0 H LYS A 26 -0.019 -7.166 -4.297 1.00 0.00 H new ATOM 0 HA LYS A 26 0.602 -7.601 -1.441 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.889 -9.098 -3.683 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.047 -8.203 -2.719 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.054 -9.570 -1.023 1.00 0.00 H new ATOM 0 HG3 LYS A 26 1.903 -10.702 -2.057 1.00 0.00 H new ATOM 0 HD2 LYS A 26 3.675 -8.647 -0.826 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.891 -9.690 0.344 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.707 -11.719 -0.934 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.512 -10.665 -2.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.022 -11.312 -0.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.741 -9.638 -0.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 4.960 -10.659 0.882 1.00 0.00 H new ATOM 371 N TYR A 27 0.790 -5.135 -2.641 1.00 0.00 N ATOM 372 CA TYR A 27 1.316 -3.741 -2.793 1.00 0.00 C ATOM 373 C TYR A 27 0.544 -2.786 -1.873 1.00 0.00 C ATOM 374 O TYR A 27 -0.485 -3.136 -1.326 1.00 0.00 O ATOM 375 CB TYR A 27 1.108 -3.379 -4.272 1.00 0.00 C ATOM 376 CG TYR A 27 -0.360 -3.146 -4.559 1.00 0.00 C ATOM 377 CD1 TYR A 27 -0.914 -1.870 -4.387 1.00 0.00 C ATOM 378 CD2 TYR A 27 -1.164 -4.203 -5.004 1.00 0.00 C ATOM 379 CE1 TYR A 27 -2.269 -1.653 -4.656 1.00 0.00 C ATOM 380 CE2 TYR A 27 -2.519 -3.984 -5.273 1.00 0.00 C ATOM 381 CZ TYR A 27 -3.071 -2.709 -5.099 1.00 0.00 C ATOM 382 OH TYR A 27 -4.407 -2.495 -5.367 1.00 0.00 O ATOM 0 H TYR A 27 -0.224 -5.207 -2.555 1.00 0.00 H new ATOM 0 HA TYR A 27 2.367 -3.664 -2.515 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.679 -2.484 -4.517 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.486 -4.182 -4.906 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.294 -1.054 -4.046 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.738 -5.186 -5.139 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -2.696 -0.670 -4.522 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.140 -4.799 -5.615 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.498 -1.761 -6.009 1.00 0.00 H new ATOM 392 N CYS A 28 1.034 -1.586 -1.696 1.00 0.00 N ATOM 393 CA CYS A 28 0.325 -0.620 -0.804 1.00 0.00 C ATOM 394 C CYS A 28 -0.820 0.057 -1.556 1.00 0.00 C ATOM 395 O CYS A 28 -0.615 0.710 -2.564 1.00 0.00 O ATOM 396 CB CYS A 28 1.374 0.417 -0.394 1.00 0.00 C ATOM 397 SG CYS A 28 2.825 -0.420 0.289 1.00 0.00 S ATOM 0 H CYS A 28 1.889 -1.235 -2.127 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.108 -1.120 0.063 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.662 1.018 -1.257 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.955 1.100 0.345 1.00 0.00 H new ATOM 402 N ALA A 29 -2.023 -0.091 -1.069 1.00 0.00 N ATOM 403 CA ALA A 29 -3.192 0.545 -1.741 1.00 0.00 C ATOM 404 C ALA A 29 -3.618 1.797 -0.965 1.00 0.00 C ATOM 405 O ALA A 29 -4.030 1.719 0.177 1.00 0.00 O ATOM 406 CB ALA A 29 -4.287 -0.524 -1.706 1.00 0.00 C ATOM 0 H ALA A 29 -2.247 -0.628 -0.231 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.975 0.866 -2.760 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.188 -0.138 -2.182 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.946 -1.411 -2.240 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.507 -0.785 -0.671 1.00 0.00 H new ATOM 412 N TRP A 30 -3.510 2.955 -1.575 1.00 0.00 N ATOM 413 CA TRP A 30 -3.900 4.216 -0.870 1.00 0.00 C ATOM 414 C TRP A 30 -5.388 4.180 -0.502 1.00 0.00 C ATOM 415 O TRP A 30 -6.245 4.129 -1.362 1.00 0.00 O ATOM 416 CB TRP A 30 -3.619 5.341 -1.869 1.00 0.00 C ATOM 417 CG TRP A 30 -3.771 6.666 -1.193 1.00 0.00 C ATOM 418 CD1 TRP A 30 -4.919 7.377 -1.120 1.00 0.00 C ATOM 419 CD2 TRP A 30 -2.758 7.449 -0.499 1.00 0.00 C ATOM 420 NE1 TRP A 30 -4.676 8.547 -0.424 1.00 0.00 N ATOM 421 CE2 TRP A 30 -3.358 8.637 -0.020 1.00 0.00 C ATOM 422 CE3 TRP A 30 -1.392 7.244 -0.240 1.00 0.00 C ATOM 423 CZ2 TRP A 30 -2.625 9.591 0.689 1.00 0.00 C ATOM 424 CZ3 TRP A 30 -0.652 8.199 0.472 1.00 0.00 C ATOM 425 CH2 TRP A 30 -1.266 9.371 0.937 1.00 0.00 C ATOM 0 H TRP A 30 -3.169 3.080 -2.528 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.347 4.354 0.059 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -2.611 5.240 -2.270 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -4.306 5.271 -2.712 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.870 7.080 -1.537 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -5.383 9.257 -0.232 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -0.909 6.345 -0.592 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -3.104 10.492 1.043 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 0.398 8.031 0.663 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -0.691 10.102 1.485 1.00 0.00 H new ATOM 436 N ASP A 31 -5.695 4.213 0.770 1.00 0.00 N ATOM 437 CA ASP A 31 -7.126 4.187 1.204 1.00 0.00 C ATOM 438 C ASP A 31 -7.432 5.394 2.096 1.00 0.00 C ATOM 439 O ASP A 31 -8.103 5.286 3.106 1.00 0.00 O ATOM 440 CB ASP A 31 -7.294 2.869 1.975 1.00 0.00 C ATOM 441 CG ASP A 31 -6.203 2.739 3.048 1.00 0.00 C ATOM 442 OD1 ASP A 31 -6.367 3.316 4.109 1.00 0.00 O ATOM 443 OD2 ASP A 31 -5.222 2.062 2.788 1.00 0.00 O ATOM 0 H ASP A 31 -5.015 4.257 1.529 1.00 0.00 H new ATOM 0 HA ASP A 31 -7.814 4.243 0.360 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.279 2.835 2.441 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -7.239 2.026 1.286 1.00 0.00 H new ATOM 448 N GLY A 32 -6.951 6.545 1.716 1.00 0.00 N ATOM 449 CA GLY A 32 -7.208 7.775 2.520 1.00 0.00 C ATOM 450 C GLY A 32 -8.286 8.614 1.833 1.00 0.00 C ATOM 451 O GLY A 32 -9.226 9.068 2.459 1.00 0.00 O ATOM 0 H GLY A 32 -6.387 6.688 0.878 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.528 7.505 3.526 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.290 8.354 2.622 1.00 0.00 H new ATOM 455 N THR A 33 -8.156 8.818 0.546 1.00 0.00 N ATOM 456 CA THR A 33 -9.171 9.624 -0.201 1.00 0.00 C ATOM 457 C THR A 33 -10.513 8.883 -0.276 1.00 0.00 C ATOM 458 O THR A 33 -11.563 9.496 -0.307 1.00 0.00 O ATOM 459 CB THR A 33 -8.584 9.814 -1.602 1.00 0.00 C ATOM 460 OG1 THR A 33 -7.968 8.605 -2.036 1.00 0.00 O ATOM 461 CG2 THR A 33 -7.548 10.941 -1.574 1.00 0.00 C ATOM 0 H THR A 33 -7.388 8.460 -0.022 1.00 0.00 H new ATOM 0 HA THR A 33 -9.370 10.576 0.292 1.00 0.00 H new ATOM 0 HB THR A 33 -9.384 10.075 -2.295 1.00 0.00 H new ATOM 0 HG1 THR A 33 -7.595 8.732 -2.934 1.00 0.00 H new ATOM 0 HG21 THR A 33 -7.130 11.076 -2.572 1.00 0.00 H new ATOM 0 HG22 THR A 33 -8.026 11.866 -1.252 1.00 0.00 H new ATOM 0 HG23 THR A 33 -6.749 10.684 -0.878 1.00 0.00 H new ATOM 469 N PHE A 34 -10.484 7.573 -0.307 1.00 0.00 N ATOM 470 CA PHE A 34 -11.760 6.789 -0.379 1.00 0.00 C ATOM 471 C PHE A 34 -12.647 7.115 0.832 1.00 0.00 C ATOM 472 O PHE A 34 -12.151 7.038 1.946 1.00 0.00 O ATOM 473 CB PHE A 34 -11.352 5.308 -0.349 1.00 0.00 C ATOM 474 CG PHE A 34 -10.526 4.948 -1.570 1.00 0.00 C ATOM 475 CD1 PHE A 34 -10.684 5.653 -2.773 1.00 0.00 C ATOM 476 CD2 PHE A 34 -9.601 3.897 -1.496 1.00 0.00 C ATOM 477 CE1 PHE A 34 -9.921 5.307 -3.894 1.00 0.00 C ATOM 478 CE2 PHE A 34 -8.839 3.552 -2.620 1.00 0.00 C ATOM 479 CZ PHE A 34 -8.998 4.257 -3.817 1.00 0.00 C ATOM 480 OXT PHE A 34 -13.806 7.433 0.623 1.00 0.00 O ATOM 0 H PHE A 34 -9.633 7.011 -0.286 1.00 0.00 H new ATOM 0 HA PHE A 34 -12.327 7.029 -1.279 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -10.779 5.103 0.556 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -12.243 4.682 -0.311 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -11.395 6.463 -2.834 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -9.476 3.353 -0.572 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -10.044 5.850 -4.819 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -8.128 2.741 -2.562 1.00 0.00 H new ATOM 0 HZ PHE A 34 -8.409 3.992 -4.682 1.00 0.00 H new