USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 225 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 175 SER OG : rot 180:sc= 0 USER MOD Single : A 183 SER OG : rot 180:sc= 0 USER MOD Single : A 184 CYS SG : rot 180:sc= 0 USER MOD Single : A 186 THR OG1 : rot 84:sc= 0.0642 USER MOD Single : A 190 SER OG : rot 180:sc= 0 USER MOD Single : A 193 GLN : amide:sc= -0.153 X(o=-0.15,f=-0.018) USER MOD Single : A 195 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -21.319 3.083 8.549 1.00 0.00 N ATOM 2 CA LYS A 1 -21.197 3.279 7.071 1.00 0.00 C ATOM 3 C LYS A 1 -20.749 1.972 6.402 1.00 0.00 C ATOM 4 O LYS A 1 -19.856 1.301 6.887 1.00 0.00 O ATOM 5 CB LYS A 1 -20.137 4.371 6.882 1.00 0.00 C ATOM 6 CG LYS A 1 -20.102 4.821 5.417 1.00 0.00 C ATOM 7 CD LYS A 1 -19.032 5.903 5.237 1.00 0.00 C ATOM 8 CE LYS A 1 -19.170 6.548 3.850 1.00 0.00 C ATOM 9 NZ LYS A 1 -17.913 6.214 3.119 1.00 0.00 N ATOM 0 H1 LYS A 1 -21.623 3.973 8.993 1.00 0.00 H new ATOM 0 H2 LYS A 1 -22.021 2.341 8.744 1.00 0.00 H new ATOM 0 H3 LYS A 1 -20.398 2.798 8.939 1.00 0.00 H new ATOM 0 HA LYS A 1 -22.147 3.564 6.619 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -20.360 5.221 7.527 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -19.158 3.994 7.179 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -19.886 3.971 4.770 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -21.077 5.207 5.121 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -19.135 6.662 6.013 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -18.039 5.467 5.348 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -20.043 6.161 3.324 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -19.300 7.627 3.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -17.946 6.626 2.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -17.098 6.601 3.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -17.818 5.181 3.046 1.00 0.00 H new ATOM 22 N LYS A 2 -21.362 1.615 5.298 1.00 0.00 N ATOM 23 CA LYS A 2 -20.977 0.354 4.587 1.00 0.00 C ATOM 24 C LYS A 2 -19.764 0.612 3.682 1.00 0.00 C ATOM 25 O LYS A 2 -19.627 1.680 3.110 1.00 0.00 O ATOM 26 CB LYS A 2 -22.204 -0.045 3.756 1.00 0.00 C ATOM 27 CG LYS A 2 -22.203 -1.560 3.529 1.00 0.00 C ATOM 28 CD LYS A 2 -23.273 -1.933 2.497 1.00 0.00 C ATOM 29 CE LYS A 2 -22.718 -1.747 1.079 1.00 0.00 C ATOM 30 NZ LYS A 2 -23.452 -2.731 0.228 1.00 0.00 N ATOM 0 H LYS A 2 -22.115 2.144 4.858 1.00 0.00 H new ATOM 0 HA LYS A 2 -20.695 -0.438 5.281 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -23.117 0.255 4.271 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -22.192 0.476 2.799 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -21.222 -1.884 3.182 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -22.396 -2.078 4.469 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -23.586 -2.967 2.642 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -24.157 -1.310 2.636 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -22.877 -0.728 0.726 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -21.644 -1.929 1.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -23.120 -2.656 -0.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -23.276 -3.694 0.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -24.472 -2.529 0.265 1.00 0.00 H new ATOM 44 N GLY A 171 -18.888 -0.358 3.553 1.00 0.00 N ATOM 45 CA GLY A 171 -17.678 -0.190 2.692 1.00 0.00 C ATOM 46 C GLY A 171 -17.250 -1.544 2.113 1.00 0.00 C ATOM 47 O GLY A 171 -17.487 -2.587 2.700 1.00 0.00 O ATOM 0 H GLY A 171 -18.963 -1.266 4.012 1.00 0.00 H new ATOM 0 HA2 GLY A 171 -17.892 0.509 1.883 1.00 0.00 H new ATOM 0 HA3 GLY A 171 -16.863 0.238 3.276 1.00 0.00 H new ATOM 51 N PHE A 172 -16.620 -1.533 0.964 1.00 0.00 N ATOM 52 CA PHE A 172 -16.168 -2.813 0.332 1.00 0.00 C ATOM 53 C PHE A 172 -14.756 -3.184 0.815 1.00 0.00 C ATOM 54 O PHE A 172 -13.883 -2.335 0.852 1.00 0.00 O ATOM 55 CB PHE A 172 -16.174 -2.561 -1.181 1.00 0.00 C ATOM 56 CG PHE A 172 -16.532 -3.841 -1.899 1.00 0.00 C ATOM 57 CD1 PHE A 172 -15.525 -4.736 -2.280 1.00 0.00 C ATOM 58 CD2 PHE A 172 -17.871 -4.134 -2.180 1.00 0.00 C ATOM 59 CE1 PHE A 172 -15.858 -5.923 -2.942 1.00 0.00 C ATOM 60 CE2 PHE A 172 -18.204 -5.320 -2.843 1.00 0.00 C ATOM 61 CZ PHE A 172 -17.197 -6.216 -3.225 1.00 0.00 C ATOM 0 H PHE A 172 -16.398 -0.690 0.434 1.00 0.00 H new ATOM 0 HA PHE A 172 -16.822 -3.643 0.599 1.00 0.00 H new ATOM 0 HB2 PHE A 172 -16.892 -1.779 -1.428 1.00 0.00 H new ATOM 0 HB3 PHE A 172 -15.195 -2.209 -1.507 1.00 0.00 H new ATOM 0 HD1 PHE A 172 -14.491 -4.510 -2.063 1.00 0.00 H new ATOM 0 HD2 PHE A 172 -18.648 -3.444 -1.885 1.00 0.00 H new ATOM 0 HE1 PHE A 172 -15.081 -6.614 -3.235 1.00 0.00 H new ATOM 0 HE2 PHE A 172 -19.238 -5.545 -3.060 1.00 0.00 H new ATOM 0 HZ PHE A 172 -17.454 -7.132 -3.737 1.00 0.00 H new ATOM 71 N PRO A 173 -14.573 -4.442 1.167 1.00 0.00 N ATOM 72 CA PRO A 173 -13.246 -4.922 1.649 1.00 0.00 C ATOM 73 C PRO A 173 -12.274 -5.127 0.467 1.00 0.00 C ATOM 74 O PRO A 173 -11.816 -6.227 0.209 1.00 0.00 O ATOM 75 CB PRO A 173 -13.578 -6.240 2.349 1.00 0.00 C ATOM 76 CG PRO A 173 -14.843 -6.723 1.716 1.00 0.00 C ATOM 77 CD PRO A 173 -15.568 -5.529 1.155 1.00 0.00 C ATOM 0 HA PRO A 173 -12.745 -4.216 2.311 1.00 0.00 H new ATOM 0 HB2 PRO A 173 -12.774 -6.965 2.222 1.00 0.00 H new ATOM 0 HB3 PRO A 173 -13.707 -6.093 3.421 1.00 0.00 H new ATOM 0 HG2 PRO A 173 -14.624 -7.441 0.926 1.00 0.00 H new ATOM 0 HG3 PRO A 173 -15.465 -7.236 2.450 1.00 0.00 H new ATOM 0 HD2 PRO A 173 -15.928 -5.724 0.145 1.00 0.00 H new ATOM 0 HD3 PRO A 173 -16.438 -5.275 1.760 1.00 0.00 H new ATOM 85 N PHE A 174 -11.959 -4.071 -0.247 1.00 0.00 N ATOM 86 CA PHE A 174 -11.022 -4.175 -1.411 1.00 0.00 C ATOM 87 C PHE A 174 -9.785 -3.306 -1.163 1.00 0.00 C ATOM 88 O PHE A 174 -8.673 -3.802 -1.136 1.00 0.00 O ATOM 89 CB PHE A 174 -11.829 -3.690 -2.624 1.00 0.00 C ATOM 90 CG PHE A 174 -11.004 -3.819 -3.886 1.00 0.00 C ATOM 91 CD1 PHE A 174 -10.778 -5.079 -4.455 1.00 0.00 C ATOM 92 CD2 PHE A 174 -10.466 -2.674 -4.489 1.00 0.00 C ATOM 93 CE1 PHE A 174 -10.015 -5.195 -5.622 1.00 0.00 C ATOM 94 CE2 PHE A 174 -9.703 -2.791 -5.656 1.00 0.00 C ATOM 95 CZ PHE A 174 -9.478 -4.050 -6.224 1.00 0.00 C ATOM 0 H PHE A 174 -12.316 -3.132 -0.070 1.00 0.00 H new ATOM 0 HA PHE A 174 -10.656 -5.189 -1.570 1.00 0.00 H new ATOM 0 HB2 PHE A 174 -12.744 -4.274 -2.718 1.00 0.00 H new ATOM 0 HB3 PHE A 174 -12.127 -2.651 -2.480 1.00 0.00 H new ATOM 0 HD1 PHE A 174 -11.193 -5.962 -3.992 1.00 0.00 H new ATOM 0 HD2 PHE A 174 -10.640 -1.701 -4.053 1.00 0.00 H new ATOM 0 HE1 PHE A 174 -9.840 -6.167 -6.059 1.00 0.00 H new ATOM 0 HE2 PHE A 174 -9.287 -1.908 -6.119 1.00 0.00 H new ATOM 0 HZ PHE A 174 -8.891 -4.139 -7.126 1.00 0.00 H new ATOM 105 N SER A 175 -9.980 -2.022 -0.979 1.00 0.00 N ATOM 106 CA SER A 175 -8.827 -1.093 -0.723 1.00 0.00 C ATOM 107 C SER A 175 -8.142 -1.435 0.608 1.00 0.00 C ATOM 108 O SER A 175 -6.966 -1.178 0.782 1.00 0.00 O ATOM 109 CB SER A 175 -9.405 0.325 -0.687 1.00 0.00 C ATOM 110 OG SER A 175 -8.378 1.247 -1.032 1.00 0.00 O ATOM 0 H SER A 175 -10.895 -1.572 -0.995 1.00 0.00 H new ATOM 0 HA SER A 175 -8.071 -1.185 -1.503 1.00 0.00 H new ATOM 0 HB2 SER A 175 -10.239 0.411 -1.384 1.00 0.00 H new ATOM 0 HB3 SER A 175 -9.795 0.549 0.306 1.00 0.00 H new ATOM 0 HG SER A 175 -8.737 2.159 -1.014 1.00 0.00 H new ATOM 116 N ILE A 176 -8.869 -2.023 1.532 1.00 0.00 N ATOM 117 CA ILE A 176 -8.275 -2.407 2.856 1.00 0.00 C ATOM 118 C ILE A 176 -7.185 -3.456 2.601 1.00 0.00 C ATOM 119 O ILE A 176 -6.107 -3.385 3.160 1.00 0.00 O ATOM 120 CB ILE A 176 -9.410 -3.008 3.712 1.00 0.00 C ATOM 121 CG1 ILE A 176 -10.648 -2.089 3.748 1.00 0.00 C ATOM 122 CG2 ILE A 176 -8.914 -3.223 5.145 1.00 0.00 C ATOM 123 CD1 ILE A 176 -10.267 -0.666 4.170 1.00 0.00 C ATOM 0 H ILE A 176 -9.856 -2.255 1.424 1.00 0.00 H new ATOM 0 HA ILE A 176 -7.836 -1.553 3.372 1.00 0.00 H new ATOM 0 HB ILE A 176 -9.698 -3.956 3.258 1.00 0.00 H new ATOM 0 HG12 ILE A 176 -11.117 -2.067 2.764 1.00 0.00 H new ATOM 0 HG13 ILE A 176 -11.384 -2.493 4.443 1.00 0.00 H new ATOM 0 HG21 ILE A 176 -9.717 -3.647 5.748 1.00 0.00 H new ATOM 0 HG22 ILE A 176 -8.065 -3.907 5.138 1.00 0.00 H new ATOM 0 HG23 ILE A 176 -8.607 -2.268 5.571 1.00 0.00 H new ATOM 0 HD11 ILE A 176 -11.159 -0.040 4.187 1.00 0.00 H new ATOM 0 HD12 ILE A 176 -9.821 -0.688 5.164 1.00 0.00 H new ATOM 0 HD13 ILE A 176 -9.549 -0.256 3.460 1.00 0.00 H new ATOM 135 N PHE A 177 -7.468 -4.411 1.743 1.00 0.00 N ATOM 136 CA PHE A 177 -6.473 -5.475 1.405 1.00 0.00 C ATOM 137 C PHE A 177 -5.353 -4.859 0.556 1.00 0.00 C ATOM 138 O PHE A 177 -4.210 -5.248 0.668 1.00 0.00 O ATOM 139 CB PHE A 177 -7.246 -6.529 0.599 1.00 0.00 C ATOM 140 CG PHE A 177 -7.968 -7.465 1.539 1.00 0.00 C ATOM 141 CD1 PHE A 177 -9.262 -7.161 1.977 1.00 0.00 C ATOM 142 CD2 PHE A 177 -7.341 -8.639 1.973 1.00 0.00 C ATOM 143 CE1 PHE A 177 -9.930 -8.029 2.847 1.00 0.00 C ATOM 144 CE2 PHE A 177 -8.008 -9.508 2.845 1.00 0.00 C ATOM 145 CZ PHE A 177 -9.302 -9.204 3.282 1.00 0.00 C ATOM 0 H PHE A 177 -8.361 -4.496 1.257 1.00 0.00 H new ATOM 0 HA PHE A 177 -6.017 -5.918 2.290 1.00 0.00 H new ATOM 0 HB2 PHE A 177 -7.961 -6.041 -0.063 1.00 0.00 H new ATOM 0 HB3 PHE A 177 -6.559 -7.092 -0.033 1.00 0.00 H new ATOM 0 HD1 PHE A 177 -9.745 -6.255 1.643 1.00 0.00 H new ATOM 0 HD2 PHE A 177 -6.343 -8.874 1.635 1.00 0.00 H new ATOM 0 HE1 PHE A 177 -10.929 -7.794 3.183 1.00 0.00 H new ATOM 0 HE2 PHE A 177 -7.524 -10.413 3.180 1.00 0.00 H new ATOM 0 HZ PHE A 177 -9.817 -9.875 3.954 1.00 0.00 H new ATOM 155 N LEU A 178 -5.680 -3.892 -0.279 1.00 0.00 N ATOM 156 CA LEU A 178 -4.653 -3.221 -1.136 1.00 0.00 C ATOM 157 C LEU A 178 -3.697 -2.439 -0.238 1.00 0.00 C ATOM 158 O LEU A 178 -2.496 -2.500 -0.401 1.00 0.00 O ATOM 159 CB LEU A 178 -5.416 -2.269 -2.067 1.00 0.00 C ATOM 160 CG LEU A 178 -5.904 -3.019 -3.310 1.00 0.00 C ATOM 161 CD1 LEU A 178 -6.914 -2.151 -4.066 1.00 0.00 C ATOM 162 CD2 LEU A 178 -4.715 -3.325 -4.226 1.00 0.00 C ATOM 0 H LEU A 178 -6.629 -3.539 -0.400 1.00 0.00 H new ATOM 0 HA LEU A 178 -4.070 -3.937 -1.716 1.00 0.00 H new ATOM 0 HB2 LEU A 178 -6.265 -1.836 -1.539 1.00 0.00 H new ATOM 0 HB3 LEU A 178 -4.769 -1.443 -2.363 1.00 0.00 H new ATOM 0 HG LEU A 178 -6.378 -3.952 -3.005 1.00 0.00 H new ATOM 0 HD11 LEU A 178 -7.262 -2.684 -4.951 1.00 0.00 H new ATOM 0 HD12 LEU A 178 -7.762 -1.932 -3.418 1.00 0.00 H new ATOM 0 HD13 LEU A 178 -6.438 -1.218 -4.368 1.00 0.00 H new ATOM 0 HD21 LEU A 178 -5.064 -3.859 -5.110 1.00 0.00 H new ATOM 0 HD22 LEU A 178 -4.240 -2.392 -4.530 1.00 0.00 H new ATOM 0 HD23 LEU A 178 -3.993 -3.942 -3.691 1.00 0.00 H new ATOM 174 N LEU A 179 -4.239 -1.720 0.713 1.00 0.00 N ATOM 175 CA LEU A 179 -3.389 -0.931 1.655 1.00 0.00 C ATOM 176 C LEU A 179 -2.635 -1.907 2.561 1.00 0.00 C ATOM 177 O LEU A 179 -1.446 -1.757 2.774 1.00 0.00 O ATOM 178 CB LEU A 179 -4.351 -0.050 2.461 1.00 0.00 C ATOM 179 CG LEU A 179 -3.597 1.153 3.034 1.00 0.00 C ATOM 180 CD1 LEU A 179 -3.475 2.243 1.966 1.00 0.00 C ATOM 181 CD2 LEU A 179 -4.367 1.704 4.237 1.00 0.00 C ATOM 0 H LEU A 179 -5.243 -1.646 0.878 1.00 0.00 H new ATOM 0 HA LEU A 179 -2.652 -0.311 1.144 1.00 0.00 H new ATOM 0 HB2 LEU A 179 -5.167 0.291 1.824 1.00 0.00 H new ATOM 0 HB3 LEU A 179 -4.798 -0.629 3.269 1.00 0.00 H new ATOM 0 HG LEU A 179 -2.600 0.841 3.345 1.00 0.00 H new ATOM 0 HD11 LEU A 179 -2.938 3.097 2.378 1.00 0.00 H new ATOM 0 HD12 LEU A 179 -2.930 1.851 1.107 1.00 0.00 H new ATOM 0 HD13 LEU A 179 -4.470 2.557 1.652 1.00 0.00 H new ATOM 0 HD21 LEU A 179 -3.834 2.561 4.649 1.00 0.00 H new ATOM 0 HD22 LEU A 179 -5.363 2.014 3.921 1.00 0.00 H new ATOM 0 HD23 LEU A 179 -4.453 0.930 4.999 1.00 0.00 H new ATOM 193 N ALA A 180 -3.316 -2.913 3.078 1.00 0.00 N ATOM 194 CA ALA A 180 -2.641 -3.923 3.955 1.00 0.00 C ATOM 195 C ALA A 180 -1.508 -4.569 3.149 1.00 0.00 C ATOM 196 O ALA A 180 -0.414 -4.756 3.652 1.00 0.00 O ATOM 197 CB ALA A 180 -3.711 -4.958 4.320 1.00 0.00 C ATOM 0 H ALA A 180 -4.312 -3.074 2.927 1.00 0.00 H new ATOM 0 HA ALA A 180 -2.217 -3.486 4.859 1.00 0.00 H new ATOM 0 HB1 ALA A 180 -3.274 -5.723 4.962 1.00 0.00 H new ATOM 0 HB2 ALA A 180 -4.528 -4.466 4.847 1.00 0.00 H new ATOM 0 HB3 ALA A 180 -4.093 -5.422 3.411 1.00 0.00 H new ATOM 203 N LEU A 181 -1.768 -4.890 1.896 1.00 0.00 N ATOM 204 CA LEU A 181 -0.714 -5.504 1.030 1.00 0.00 C ATOM 205 C LEU A 181 0.356 -4.446 0.720 1.00 0.00 C ATOM 206 O LEU A 181 1.535 -4.724 0.817 1.00 0.00 O ATOM 207 CB LEU A 181 -1.427 -5.956 -0.252 1.00 0.00 C ATOM 208 CG LEU A 181 -0.449 -6.712 -1.165 1.00 0.00 C ATOM 209 CD1 LEU A 181 -0.982 -8.119 -1.446 1.00 0.00 C ATOM 210 CD2 LEU A 181 -0.297 -5.956 -2.490 1.00 0.00 C ATOM 0 H LEU A 181 -2.670 -4.750 1.440 1.00 0.00 H new ATOM 0 HA LEU A 181 -0.218 -6.348 1.510 1.00 0.00 H new ATOM 0 HB2 LEU A 181 -2.271 -6.598 -0.000 1.00 0.00 H new ATOM 0 HB3 LEU A 181 -1.831 -5.090 -0.777 1.00 0.00 H new ATOM 0 HG LEU A 181 0.519 -6.784 -0.669 1.00 0.00 H new ATOM 0 HD11 LEU A 181 -0.284 -8.650 -2.094 1.00 0.00 H new ATOM 0 HD12 LEU A 181 -1.090 -8.662 -0.507 1.00 0.00 H new ATOM 0 HD13 LEU A 181 -1.952 -8.049 -1.938 1.00 0.00 H new ATOM 0 HD21 LEU A 181 0.397 -6.492 -3.137 1.00 0.00 H new ATOM 0 HD22 LEU A 181 -1.268 -5.882 -2.980 1.00 0.00 H new ATOM 0 HD23 LEU A 181 0.088 -4.955 -2.296 1.00 0.00 H new ATOM 222 N LEU A 182 -0.055 -3.241 0.357 1.00 0.00 N ATOM 223 CA LEU A 182 0.922 -2.138 0.040 1.00 0.00 C ATOM 224 C LEU A 182 1.931 -1.945 1.185 1.00 0.00 C ATOM 225 O LEU A 182 3.077 -1.618 0.939 1.00 0.00 O ATOM 226 CB LEU A 182 0.071 -0.875 -0.154 1.00 0.00 C ATOM 227 CG LEU A 182 0.944 0.291 -0.638 1.00 0.00 C ATOM 228 CD1 LEU A 182 0.368 0.865 -1.934 1.00 0.00 C ATOM 229 CD2 LEU A 182 0.970 1.390 0.429 1.00 0.00 C ATOM 0 H LEU A 182 -1.036 -2.976 0.267 1.00 0.00 H new ATOM 0 HA LEU A 182 1.509 -2.370 -0.849 1.00 0.00 H new ATOM 0 HB2 LEU A 182 -0.720 -1.070 -0.878 1.00 0.00 H new ATOM 0 HB3 LEU A 182 -0.415 -0.609 0.785 1.00 0.00 H new ATOM 0 HG LEU A 182 1.956 -0.072 -0.818 1.00 0.00 H new ATOM 0 HD11 LEU A 182 0.991 1.692 -2.274 1.00 0.00 H new ATOM 0 HD12 LEU A 182 0.348 0.088 -2.698 1.00 0.00 H new ATOM 0 HD13 LEU A 182 -0.645 1.224 -1.754 1.00 0.00 H new ATOM 0 HD21 LEU A 182 1.590 2.217 0.084 1.00 0.00 H new ATOM 0 HD22 LEU A 182 -0.044 1.747 0.608 1.00 0.00 H new ATOM 0 HD23 LEU A 182 1.382 0.989 1.355 1.00 0.00 H new ATOM 241 N SER A 183 1.519 -2.154 2.418 1.00 0.00 N ATOM 242 CA SER A 183 2.455 -1.998 3.583 1.00 0.00 C ATOM 243 C SER A 183 3.672 -2.931 3.429 1.00 0.00 C ATOM 244 O SER A 183 4.748 -2.645 3.923 1.00 0.00 O ATOM 245 CB SER A 183 1.636 -2.380 4.818 1.00 0.00 C ATOM 246 OG SER A 183 2.358 -2.015 5.987 1.00 0.00 O ATOM 0 H SER A 183 0.569 -2.428 2.668 1.00 0.00 H new ATOM 0 HA SER A 183 2.845 -0.983 3.655 1.00 0.00 H new ATOM 0 HB2 SER A 183 0.670 -1.875 4.800 1.00 0.00 H new ATOM 0 HB3 SER A 183 1.435 -3.451 4.819 1.00 0.00 H new ATOM 0 HG SER A 183 1.837 -2.256 6.782 1.00 0.00 H new ATOM 252 N CYS A 184 3.494 -4.031 2.741 1.00 0.00 N ATOM 253 CA CYS A 184 4.605 -5.011 2.517 1.00 0.00 C ATOM 254 C CYS A 184 5.304 -4.772 1.162 1.00 0.00 C ATOM 255 O CYS A 184 6.305 -5.397 0.874 1.00 0.00 O ATOM 256 CB CYS A 184 3.939 -6.389 2.536 1.00 0.00 C ATOM 257 SG CYS A 184 3.330 -6.752 4.202 1.00 0.00 S ATOM 0 H CYS A 184 2.606 -4.298 2.315 1.00 0.00 H new ATOM 0 HA CYS A 184 5.377 -4.914 3.281 1.00 0.00 H new ATOM 0 HB2 CYS A 184 3.114 -6.414 1.824 1.00 0.00 H new ATOM 0 HB3 CYS A 184 4.652 -7.152 2.225 1.00 0.00 H new ATOM 0 HG CYS A 184 2.764 -7.922 4.212 1.00 0.00 H new ATOM 263 N ILE A 185 4.790 -3.893 0.325 1.00 0.00 N ATOM 264 CA ILE A 185 5.424 -3.632 -1.013 1.00 0.00 C ATOM 265 C ILE A 185 6.184 -2.292 -1.031 1.00 0.00 C ATOM 266 O ILE A 185 6.848 -1.980 -2.003 1.00 0.00 O ATOM 267 CB ILE A 185 4.271 -3.598 -2.037 1.00 0.00 C ATOM 268 CG1 ILE A 185 3.298 -4.773 -1.830 1.00 0.00 C ATOM 269 CG2 ILE A 185 4.832 -3.670 -3.461 1.00 0.00 C ATOM 270 CD1 ILE A 185 4.049 -6.109 -1.821 1.00 0.00 C ATOM 0 H ILE A 185 3.953 -3.342 0.514 1.00 0.00 H new ATOM 0 HA ILE A 185 6.154 -4.408 -1.245 1.00 0.00 H new ATOM 0 HB ILE A 185 3.730 -2.663 -1.890 1.00 0.00 H new ATOM 0 HG12 ILE A 185 2.763 -4.646 -0.889 1.00 0.00 H new ATOM 0 HG13 ILE A 185 2.551 -4.776 -2.624 1.00 0.00 H new ATOM 0 HG21 ILE A 185 4.011 -3.645 -4.177 1.00 0.00 H new ATOM 0 HG22 ILE A 185 5.491 -2.820 -3.636 1.00 0.00 H new ATOM 0 HG23 ILE A 185 5.393 -4.596 -3.584 1.00 0.00 H new ATOM 0 HD11 ILE A 185 3.340 -6.924 -1.673 1.00 0.00 H new ATOM 0 HD12 ILE A 185 4.563 -6.244 -2.772 1.00 0.00 H new ATOM 0 HD13 ILE A 185 4.778 -6.111 -1.011 1.00 0.00 H new ATOM 282 N THR A 186 6.088 -1.497 0.007 1.00 0.00 N ATOM 283 CA THR A 186 6.805 -0.177 0.015 1.00 0.00 C ATOM 284 C THR A 186 7.983 -0.132 1.008 1.00 0.00 C ATOM 285 O THR A 186 9.057 0.318 0.653 1.00 0.00 O ATOM 286 CB THR A 186 5.736 0.857 0.399 1.00 0.00 C ATOM 287 OG1 THR A 186 4.645 0.778 -0.512 1.00 0.00 O ATOM 288 CG2 THR A 186 6.326 2.269 0.349 1.00 0.00 C ATOM 0 H THR A 186 5.547 -1.701 0.847 1.00 0.00 H new ATOM 0 HA THR A 186 7.253 0.016 -0.960 1.00 0.00 H new ATOM 0 HB THR A 186 5.391 0.645 1.411 1.00 0.00 H new ATOM 0 HG1 THR A 186 4.031 0.070 -0.226 1.00 0.00 H new ATOM 0 HG21 THR A 186 5.559 2.994 0.623 1.00 0.00 H new ATOM 0 HG22 THR A 186 7.159 2.340 1.048 1.00 0.00 H new ATOM 0 HG23 THR A 186 6.680 2.480 -0.660 1.00 0.00 H new ATOM 296 N VAL A 187 7.796 -0.560 2.238 1.00 0.00 N ATOM 297 CA VAL A 187 8.917 -0.500 3.240 1.00 0.00 C ATOM 298 C VAL A 187 9.810 -1.763 3.283 1.00 0.00 C ATOM 299 O VAL A 187 11.012 -1.629 3.144 1.00 0.00 O ATOM 300 CB VAL A 187 8.238 -0.238 4.597 1.00 0.00 C ATOM 301 CG1 VAL A 187 9.251 -0.376 5.741 1.00 0.00 C ATOM 302 CG2 VAL A 187 7.667 1.185 4.617 1.00 0.00 C ATOM 0 H VAL A 187 6.921 -0.947 2.591 1.00 0.00 H new ATOM 0 HA VAL A 187 9.616 0.288 2.961 1.00 0.00 H new ATOM 0 HB VAL A 187 7.440 -0.969 4.731 1.00 0.00 H new ATOM 0 HG11 VAL A 187 8.753 -0.187 6.692 1.00 0.00 H new ATOM 0 HG12 VAL A 187 9.664 -1.385 5.741 1.00 0.00 H new ATOM 0 HG13 VAL A 187 10.056 0.346 5.603 1.00 0.00 H new ATOM 0 HG21 VAL A 187 7.186 1.371 5.577 1.00 0.00 H new ATOM 0 HG22 VAL A 187 8.474 1.903 4.470 1.00 0.00 H new ATOM 0 HG23 VAL A 187 6.934 1.294 3.817 1.00 0.00 H new ATOM 312 N PRO A 188 9.238 -2.939 3.489 1.00 0.00 N ATOM 313 CA PRO A 188 10.063 -4.190 3.566 1.00 0.00 C ATOM 314 C PRO A 188 10.746 -4.598 2.244 1.00 0.00 C ATOM 315 O PRO A 188 11.452 -5.591 2.216 1.00 0.00 O ATOM 316 CB PRO A 188 9.080 -5.249 4.059 1.00 0.00 C ATOM 317 CG PRO A 188 7.740 -4.744 3.651 1.00 0.00 C ATOM 318 CD PRO A 188 7.807 -3.241 3.667 1.00 0.00 C ATOM 0 HA PRO A 188 10.916 -4.049 4.230 1.00 0.00 H new ATOM 0 HB2 PRO A 188 9.289 -6.221 3.612 1.00 0.00 H new ATOM 0 HB3 PRO A 188 9.143 -5.375 5.140 1.00 0.00 H new ATOM 0 HG2 PRO A 188 7.478 -5.107 2.657 1.00 0.00 H new ATOM 0 HG3 PRO A 188 6.970 -5.102 4.334 1.00 0.00 H new ATOM 0 HD2 PRO A 188 7.206 -2.807 2.867 1.00 0.00 H new ATOM 0 HD3 PRO A 188 7.429 -2.836 4.605 1.00 0.00 H new ATOM 326 N VAL A 189 10.559 -3.865 1.168 1.00 0.00 N ATOM 327 CA VAL A 189 11.218 -4.235 -0.135 1.00 0.00 C ATOM 328 C VAL A 189 12.740 -4.362 0.024 1.00 0.00 C ATOM 329 O VAL A 189 13.360 -5.183 -0.624 1.00 0.00 O ATOM 330 CB VAL A 189 10.871 -3.146 -1.165 1.00 0.00 C ATOM 331 CG1 VAL A 189 9.369 -3.151 -1.435 1.00 0.00 C ATOM 332 CG2 VAL A 189 11.296 -1.754 -0.669 1.00 0.00 C ATOM 0 H VAL A 189 9.979 -3.027 1.134 1.00 0.00 H new ATOM 0 HA VAL A 189 10.852 -5.206 -0.469 1.00 0.00 H new ATOM 0 HB VAL A 189 11.415 -3.365 -2.084 1.00 0.00 H new ATOM 0 HG11 VAL A 189 9.128 -2.378 -2.165 1.00 0.00 H new ATOM 0 HG12 VAL A 189 9.073 -4.124 -1.826 1.00 0.00 H new ATOM 0 HG13 VAL A 189 8.832 -2.954 -0.507 1.00 0.00 H new ATOM 0 HG21 VAL A 189 11.037 -1.006 -1.419 1.00 0.00 H new ATOM 0 HG22 VAL A 189 10.780 -1.527 0.264 1.00 0.00 H new ATOM 0 HG23 VAL A 189 12.373 -1.741 -0.500 1.00 0.00 H new ATOM 342 N SER A 190 13.333 -3.565 0.882 1.00 0.00 N ATOM 343 CA SER A 190 14.816 -3.639 1.099 1.00 0.00 C ATOM 344 C SER A 190 15.195 -5.032 1.612 1.00 0.00 C ATOM 345 O SER A 190 16.156 -5.625 1.159 1.00 0.00 O ATOM 346 CB SER A 190 15.149 -2.570 2.143 1.00 0.00 C ATOM 347 OG SER A 190 15.175 -1.296 1.513 1.00 0.00 O ATOM 0 H SER A 190 12.852 -2.863 1.444 1.00 0.00 H new ATOM 0 HA SER A 190 15.370 -3.468 0.176 1.00 0.00 H new ATOM 0 HB2 SER A 190 14.407 -2.580 2.941 1.00 0.00 H new ATOM 0 HB3 SER A 190 16.114 -2.782 2.603 1.00 0.00 H new ATOM 0 HG SER A 190 15.386 -0.607 2.177 1.00 0.00 H new ATOM 353 N ALA A 191 14.428 -5.546 2.542 1.00 0.00 N ATOM 354 CA ALA A 191 14.696 -6.907 3.108 1.00 0.00 C ATOM 355 C ALA A 191 14.451 -7.976 2.036 1.00 0.00 C ATOM 356 O ALA A 191 15.125 -8.984 2.000 1.00 0.00 O ATOM 357 CB ALA A 191 13.727 -7.080 4.282 1.00 0.00 C ATOM 0 H ALA A 191 13.616 -5.074 2.939 1.00 0.00 H new ATOM 0 HA ALA A 191 15.729 -7.012 3.438 1.00 0.00 H new ATOM 0 HB1 ALA A 191 13.877 -8.059 4.736 1.00 0.00 H new ATOM 0 HB2 ALA A 191 13.912 -6.303 5.024 1.00 0.00 H new ATOM 0 HB3 ALA A 191 12.701 -7.000 3.922 1.00 0.00 H new ATOM 363 N ALA A 192 13.501 -7.748 1.163 1.00 0.00 N ATOM 364 CA ALA A 192 13.207 -8.735 0.074 1.00 0.00 C ATOM 365 C ALA A 192 14.406 -8.816 -0.888 1.00 0.00 C ATOM 366 O ALA A 192 14.710 -9.870 -1.414 1.00 0.00 O ATOM 367 CB ALA A 192 11.967 -8.201 -0.651 1.00 0.00 C ATOM 0 H ALA A 192 12.912 -6.915 1.157 1.00 0.00 H new ATOM 0 HA ALA A 192 13.033 -9.738 0.464 1.00 0.00 H new ATOM 0 HB1 ALA A 192 11.699 -8.879 -1.461 1.00 0.00 H new ATOM 0 HB2 ALA A 192 11.137 -8.130 0.052 1.00 0.00 H new ATOM 0 HB3 ALA A 192 12.182 -7.214 -1.060 1.00 0.00 H new ATOM 373 N GLN A 193 15.081 -7.708 -1.110 1.00 0.00 N ATOM 374 CA GLN A 193 16.265 -7.696 -2.030 1.00 0.00 C ATOM 375 C GLN A 193 17.488 -8.348 -1.366 1.00 0.00 C ATOM 376 O GLN A 193 18.272 -8.997 -2.031 1.00 0.00 O ATOM 377 CB GLN A 193 16.538 -6.218 -2.332 1.00 0.00 C ATOM 378 CG GLN A 193 15.791 -5.801 -3.602 1.00 0.00 C ATOM 379 CD GLN A 193 16.575 -6.265 -4.834 1.00 0.00 C ATOM 380 OE1 GLN A 193 17.460 -5.575 -5.298 1.00 0.00 O ATOM 381 NE2 GLN A 193 16.290 -7.412 -5.387 1.00 0.00 N ATOM 0 H GLN A 193 14.859 -6.806 -0.689 1.00 0.00 H new ATOM 0 HA GLN A 193 16.068 -8.265 -2.938 1.00 0.00 H new ATOM 0 HB2 GLN A 193 16.219 -5.601 -1.492 1.00 0.00 H new ATOM 0 HB3 GLN A 193 17.608 -6.055 -2.459 1.00 0.00 H new ATOM 0 HG2 GLN A 193 14.792 -6.237 -3.608 1.00 0.00 H new ATOM 0 HG3 GLN A 193 15.666 -4.718 -3.624 1.00 0.00 H new ATOM 0 HE21 GLN A 193 15.547 -7.994 -5.000 1.00 0.00 H new ATOM 0 HE22 GLN A 193 16.810 -7.726 -6.206 1.00 0.00 H new ATOM 390 N VAL A 194 17.659 -8.183 -0.072 1.00 0.00 N ATOM 391 CA VAL A 194 18.844 -8.803 0.621 1.00 0.00 C ATOM 392 C VAL A 194 18.623 -10.302 0.918 1.00 0.00 C ATOM 393 O VAL A 194 19.524 -10.969 1.397 1.00 0.00 O ATOM 394 CB VAL A 194 19.083 -8.009 1.920 1.00 0.00 C ATOM 395 CG1 VAL A 194 19.436 -6.555 1.592 1.00 0.00 C ATOM 396 CG2 VAL A 194 17.842 -8.031 2.818 1.00 0.00 C ATOM 0 H VAL A 194 17.034 -7.650 0.533 1.00 0.00 H new ATOM 0 HA VAL A 194 19.718 -8.753 -0.028 1.00 0.00 H new ATOM 0 HB VAL A 194 19.910 -8.481 2.450 1.00 0.00 H new ATOM 0 HG11 VAL A 194 19.603 -6.003 2.517 1.00 0.00 H new ATOM 0 HG12 VAL A 194 20.341 -6.528 0.985 1.00 0.00 H new ATOM 0 HG13 VAL A 194 18.616 -6.097 1.040 1.00 0.00 H new ATOM 0 HG21 VAL A 194 18.040 -7.463 3.727 1.00 0.00 H new ATOM 0 HG22 VAL A 194 17.001 -7.585 2.287 1.00 0.00 H new ATOM 0 HG23 VAL A 194 17.600 -9.061 3.080 1.00 0.00 H new ATOM 406 N LYS A 195 17.453 -10.832 0.638 1.00 0.00 N ATOM 407 CA LYS A 195 17.187 -12.283 0.901 1.00 0.00 C ATOM 408 C LYS A 195 17.191 -13.075 -0.417 1.00 0.00 C ATOM 409 O LYS A 195 17.827 -14.116 -0.450 1.00 0.00 O ATOM 410 CB LYS A 195 15.806 -12.340 1.571 1.00 0.00 C ATOM 411 CG LYS A 195 15.824 -13.357 2.720 1.00 0.00 C ATOM 412 CD LYS A 195 15.767 -14.782 2.157 1.00 0.00 C ATOM 413 CE LYS A 195 15.344 -15.769 3.255 1.00 0.00 C ATOM 414 NZ LYS A 195 16.580 -16.076 4.038 1.00 0.00 N ATOM 415 OXT LYS A 195 16.563 -12.634 -1.368 1.00 0.00 O ATOM 0 H LYS A 195 16.668 -10.318 0.237 1.00 0.00 H new ATOM 0 HA LYS A 195 17.953 -12.727 1.537 1.00 0.00 H new ATOM 0 HB2 LYS A 195 15.535 -11.355 1.950 1.00 0.00 H new ATOM 0 HB3 LYS A 195 15.048 -12.619 0.839 1.00 0.00 H new ATOM 0 HG2 LYS A 195 16.727 -13.228 3.317 1.00 0.00 H new ATOM 0 HG3 LYS A 195 14.976 -13.185 3.383 1.00 0.00 H new ATOM 0 HD2 LYS A 195 15.061 -14.825 1.327 1.00 0.00 H new ATOM 0 HD3 LYS A 195 16.743 -15.064 1.761 1.00 0.00 H new ATOM 0 HE2 LYS A 195 14.576 -15.334 3.895 1.00 0.00 H new ATOM 0 HE3 LYS A 195 14.922 -16.676 2.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 16.351 -16.745 4.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 17.293 -16.498 3.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 16.957 -15.198 4.449 1.00 0.00 H new TER 429 LYS A 195