USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=8 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+ 153:sc= -0.105 (180deg=-0.88) USER MOD Single : A 1 LYS NZ :NH3+ 179:sc= 1.25 (180deg=1.19) USER MOD Single : A 2 LYS NZ :NH3+ -148:sc= 0 (180deg=-0.00556) 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 180:sc= 0 USER MOD Single : A 190 SER OG : rot 84:sc= 0.0649 USER MOD Single : A 193 GLN : amide:sc= -0.712 X(o=-0.71,f=-0.97) USER MOD Single : A 195 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -19.541 3.943 0.753 1.00 0.00 N ATOM 2 CA LYS A 1 -20.581 4.748 0.033 1.00 0.00 C ATOM 3 C LYS A 1 -20.746 4.250 -1.413 1.00 0.00 C ATOM 4 O LYS A 1 -20.023 4.657 -2.305 1.00 0.00 O ATOM 5 CB LYS A 1 -20.119 6.221 0.083 1.00 0.00 C ATOM 6 CG LYS A 1 -18.702 6.398 -0.491 1.00 0.00 C ATOM 7 CD LYS A 1 -18.727 7.412 -1.642 1.00 0.00 C ATOM 8 CE LYS A 1 -17.701 7.014 -2.714 1.00 0.00 C ATOM 9 NZ LYS A 1 -18.480 6.339 -3.795 1.00 0.00 N ATOM 0 H1 LYS A 1 -19.114 4.521 1.505 1.00 0.00 H new ATOM 0 H2 LYS A 1 -19.983 3.100 1.172 1.00 0.00 H new ATOM 0 H3 LYS A 1 -18.803 3.649 0.082 1.00 0.00 H new ATOM 0 HA LYS A 1 -21.558 4.645 0.505 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -20.818 6.840 -0.479 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -20.139 6.573 1.114 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -18.024 6.739 0.291 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -18.322 5.440 -0.847 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -19.725 7.454 -2.079 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -18.502 8.409 -1.264 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -17.178 7.890 -3.098 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -16.945 6.346 -2.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -17.837 6.059 -4.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -18.948 5.494 -3.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -19.198 6.993 -4.166 1.00 0.00 H new ATOM 22 N LYS A 2 -21.698 3.365 -1.644 1.00 0.00 N ATOM 23 CA LYS A 2 -21.946 2.811 -3.018 1.00 0.00 C ATOM 24 C LYS A 2 -20.640 2.280 -3.642 1.00 0.00 C ATOM 25 O LYS A 2 -20.211 2.730 -4.691 1.00 0.00 O ATOM 26 CB LYS A 2 -22.531 3.984 -3.824 1.00 0.00 C ATOM 27 CG LYS A 2 -23.338 3.455 -5.014 1.00 0.00 C ATOM 28 CD LYS A 2 -22.997 4.267 -6.268 1.00 0.00 C ATOM 29 CE LYS A 2 -24.114 4.121 -7.309 1.00 0.00 C ATOM 30 NZ LYS A 2 -23.945 2.763 -7.908 1.00 0.00 N ATOM 0 H LYS A 2 -22.322 3.000 -0.924 1.00 0.00 H new ATOM 0 HA LYS A 2 -22.629 1.961 -3.003 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -23.169 4.593 -3.184 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -21.727 4.629 -4.178 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -23.114 2.401 -5.179 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -24.405 3.525 -4.802 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -22.867 5.317 -6.007 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -22.051 3.924 -6.687 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -25.095 4.223 -6.845 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -24.040 4.896 -8.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -24.250 2.782 -8.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -22.945 2.483 -7.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -24.523 2.077 -7.382 1.00 0.00 H new ATOM 44 N GLY A 171 -20.007 1.326 -2.997 1.00 0.00 N ATOM 45 CA GLY A 171 -18.731 0.759 -3.535 1.00 0.00 C ATOM 46 C GLY A 171 -18.100 -0.198 -2.514 1.00 0.00 C ATOM 47 O GLY A 171 -18.208 0.003 -1.317 1.00 0.00 O ATOM 0 H GLY A 171 -20.322 0.916 -2.118 1.00 0.00 H new ATOM 0 HA2 GLY A 171 -18.925 0.230 -4.468 1.00 0.00 H new ATOM 0 HA3 GLY A 171 -18.035 1.566 -3.765 1.00 0.00 H new ATOM 51 N PHE A 172 -17.443 -1.232 -2.984 1.00 0.00 N ATOM 52 CA PHE A 172 -16.794 -2.215 -2.057 1.00 0.00 C ATOM 53 C PHE A 172 -15.430 -1.674 -1.592 1.00 0.00 C ATOM 54 O PHE A 172 -14.668 -1.171 -2.398 1.00 0.00 O ATOM 55 CB PHE A 172 -16.621 -3.501 -2.874 1.00 0.00 C ATOM 56 CG PHE A 172 -16.381 -4.674 -1.947 1.00 0.00 C ATOM 57 CD1 PHE A 172 -15.087 -4.957 -1.492 1.00 0.00 C ATOM 58 CD2 PHE A 172 -17.454 -5.478 -1.543 1.00 0.00 C ATOM 59 CE1 PHE A 172 -14.867 -6.041 -0.635 1.00 0.00 C ATOM 60 CE2 PHE A 172 -17.233 -6.562 -0.686 1.00 0.00 C ATOM 61 CZ PHE A 172 -15.939 -6.844 -0.232 1.00 0.00 C ATOM 0 H PHE A 172 -17.328 -1.439 -3.976 1.00 0.00 H new ATOM 0 HA PHE A 172 -17.390 -2.393 -1.162 1.00 0.00 H new ATOM 0 HB2 PHE A 172 -17.510 -3.680 -3.478 1.00 0.00 H new ATOM 0 HB3 PHE A 172 -15.783 -3.394 -3.563 1.00 0.00 H new ATOM 0 HD1 PHE A 172 -14.258 -4.338 -1.803 1.00 0.00 H new ATOM 0 HD2 PHE A 172 -18.453 -5.261 -1.893 1.00 0.00 H new ATOM 0 HE1 PHE A 172 -13.869 -6.258 -0.284 1.00 0.00 H new ATOM 0 HE2 PHE A 172 -18.061 -7.181 -0.375 1.00 0.00 H new ATOM 0 HZ PHE A 172 -15.769 -7.681 0.429 1.00 0.00 H new ATOM 71 N PRO A 173 -15.162 -1.792 -0.305 1.00 0.00 N ATOM 72 CA PRO A 173 -13.871 -1.303 0.263 1.00 0.00 C ATOM 73 C PRO A 173 -12.722 -2.280 -0.052 1.00 0.00 C ATOM 74 O PRO A 173 -12.174 -2.920 0.830 1.00 0.00 O ATOM 75 CB PRO A 173 -14.156 -1.217 1.764 1.00 0.00 C ATOM 76 CG PRO A 173 -15.258 -2.193 2.021 1.00 0.00 C ATOM 77 CD PRO A 173 -16.021 -2.380 0.737 1.00 0.00 C ATOM 0 HA PRO A 173 -13.549 -0.349 -0.154 1.00 0.00 H new ATOM 0 HB2 PRO A 173 -13.269 -1.466 2.346 1.00 0.00 H new ATOM 0 HB3 PRO A 173 -14.452 -0.208 2.049 1.00 0.00 H new ATOM 0 HG2 PRO A 173 -14.852 -3.144 2.365 1.00 0.00 H new ATOM 0 HG3 PRO A 173 -15.918 -1.825 2.807 1.00 0.00 H new ATOM 0 HD2 PRO A 173 -16.213 -3.435 0.542 1.00 0.00 H new ATOM 0 HD3 PRO A 173 -16.990 -1.882 0.777 1.00 0.00 H new ATOM 85 N PHE A 174 -12.350 -2.390 -1.308 1.00 0.00 N ATOM 86 CA PHE A 174 -11.232 -3.316 -1.698 1.00 0.00 C ATOM 87 C PHE A 174 -9.870 -2.760 -1.250 1.00 0.00 C ATOM 88 O PHE A 174 -8.909 -3.498 -1.119 1.00 0.00 O ATOM 89 CB PHE A 174 -11.282 -3.428 -3.226 1.00 0.00 C ATOM 90 CG PHE A 174 -12.238 -4.524 -3.640 1.00 0.00 C ATOM 91 CD1 PHE A 174 -12.018 -5.845 -3.227 1.00 0.00 C ATOM 92 CD2 PHE A 174 -13.345 -4.218 -4.441 1.00 0.00 C ATOM 93 CE1 PHE A 174 -12.904 -6.857 -3.614 1.00 0.00 C ATOM 94 CE2 PHE A 174 -14.230 -5.231 -4.828 1.00 0.00 C ATOM 95 CZ PHE A 174 -14.010 -6.549 -4.415 1.00 0.00 C ATOM 0 H PHE A 174 -12.773 -1.878 -2.082 1.00 0.00 H new ATOM 0 HA PHE A 174 -11.349 -4.288 -1.219 1.00 0.00 H new ATOM 0 HB2 PHE A 174 -11.598 -2.478 -3.657 1.00 0.00 H new ATOM 0 HB3 PHE A 174 -10.286 -3.639 -3.615 1.00 0.00 H new ATOM 0 HD1 PHE A 174 -11.164 -6.082 -2.610 1.00 0.00 H new ATOM 0 HD2 PHE A 174 -13.516 -3.200 -4.760 1.00 0.00 H new ATOM 0 HE1 PHE A 174 -12.735 -7.875 -3.295 1.00 0.00 H new ATOM 0 HE2 PHE A 174 -15.084 -4.995 -5.446 1.00 0.00 H new ATOM 0 HZ PHE A 174 -14.694 -7.330 -4.714 1.00 0.00 H new ATOM 105 N SER A 175 -9.791 -1.471 -1.017 1.00 0.00 N ATOM 106 CA SER A 175 -8.507 -0.835 -0.577 1.00 0.00 C ATOM 107 C SER A 175 -8.015 -1.383 0.771 1.00 0.00 C ATOM 108 O SER A 175 -6.853 -1.243 1.097 1.00 0.00 O ATOM 109 CB SER A 175 -8.801 0.663 -0.473 1.00 0.00 C ATOM 110 OG SER A 175 -7.676 1.384 -0.953 1.00 0.00 O ATOM 0 H SER A 175 -10.573 -0.823 -1.114 1.00 0.00 H new ATOM 0 HA SER A 175 -7.711 -1.051 -1.289 1.00 0.00 H new ATOM 0 HB2 SER A 175 -9.687 0.915 -1.055 1.00 0.00 H new ATOM 0 HB3 SER A 175 -9.011 0.936 0.561 1.00 0.00 H new ATOM 0 HG SER A 175 -7.854 2.346 -0.893 1.00 0.00 H new ATOM 116 N ILE A 176 -8.875 -2.000 1.547 1.00 0.00 N ATOM 117 CA ILE A 176 -8.447 -2.560 2.875 1.00 0.00 C ATOM 118 C ILE A 176 -7.311 -3.580 2.683 1.00 0.00 C ATOM 119 O ILE A 176 -6.293 -3.510 3.345 1.00 0.00 O ATOM 120 CB ILE A 176 -9.700 -3.229 3.474 1.00 0.00 C ATOM 121 CG1 ILE A 176 -10.801 -2.186 3.739 1.00 0.00 C ATOM 122 CG2 ILE A 176 -9.350 -3.933 4.792 1.00 0.00 C ATOM 123 CD1 ILE A 176 -10.281 -1.049 4.629 1.00 0.00 C ATOM 0 H ILE A 176 -9.859 -2.142 1.319 1.00 0.00 H new ATOM 0 HA ILE A 176 -8.063 -1.785 3.538 1.00 0.00 H new ATOM 0 HB ILE A 176 -10.065 -3.961 2.754 1.00 0.00 H new ATOM 0 HG12 ILE A 176 -11.156 -1.778 2.792 1.00 0.00 H new ATOM 0 HG13 ILE A 176 -11.654 -2.666 4.218 1.00 0.00 H new ATOM 0 HG21 ILE A 176 -10.244 -4.401 5.203 1.00 0.00 H new ATOM 0 HG22 ILE A 176 -8.594 -4.696 4.607 1.00 0.00 H new ATOM 0 HG23 ILE A 176 -8.963 -3.203 5.503 1.00 0.00 H new ATOM 0 HD11 ILE A 176 -11.079 -0.327 4.800 1.00 0.00 H new ATOM 0 HD12 ILE A 176 -9.950 -1.457 5.584 1.00 0.00 H new ATOM 0 HD13 ILE A 176 -9.444 -0.555 4.136 1.00 0.00 H new ATOM 135 N PHE A 177 -7.485 -4.512 1.775 1.00 0.00 N ATOM 136 CA PHE A 177 -6.431 -5.543 1.510 1.00 0.00 C ATOM 137 C PHE A 177 -5.342 -4.948 0.613 1.00 0.00 C ATOM 138 O PHE A 177 -4.197 -5.343 0.689 1.00 0.00 O ATOM 139 CB PHE A 177 -7.145 -6.701 0.802 1.00 0.00 C ATOM 140 CG PHE A 177 -8.014 -7.447 1.791 1.00 0.00 C ATOM 141 CD1 PHE A 177 -7.457 -8.442 2.605 1.00 0.00 C ATOM 142 CD2 PHE A 177 -9.378 -7.142 1.895 1.00 0.00 C ATOM 143 CE1 PHE A 177 -8.263 -9.130 3.520 1.00 0.00 C ATOM 144 CE2 PHE A 177 -10.181 -7.830 2.810 1.00 0.00 C ATOM 145 CZ PHE A 177 -9.626 -8.824 3.622 1.00 0.00 C ATOM 0 H PHE A 177 -8.323 -4.603 1.200 1.00 0.00 H new ATOM 0 HA PHE A 177 -5.949 -5.882 2.427 1.00 0.00 H new ATOM 0 HB2 PHE A 177 -7.755 -6.319 -0.016 1.00 0.00 H new ATOM 0 HB3 PHE A 177 -6.412 -7.379 0.364 1.00 0.00 H new ATOM 0 HD1 PHE A 177 -6.406 -8.678 2.527 1.00 0.00 H new ATOM 0 HD2 PHE A 177 -9.809 -6.375 1.268 1.00 0.00 H new ATOM 0 HE1 PHE A 177 -7.834 -9.897 4.147 1.00 0.00 H new ATOM 0 HE2 PHE A 177 -11.232 -7.593 2.890 1.00 0.00 H new ATOM 0 HZ PHE A 177 -10.248 -9.355 4.327 1.00 0.00 H new ATOM 155 N LEU A 178 -5.694 -3.993 -0.221 1.00 0.00 N ATOM 156 CA LEU A 178 -4.694 -3.346 -1.122 1.00 0.00 C ATOM 157 C LEU A 178 -3.723 -2.541 -0.262 1.00 0.00 C ATOM 158 O LEU A 178 -2.529 -2.592 -0.464 1.00 0.00 O ATOM 159 CB LEU A 178 -5.495 -2.436 -2.066 1.00 0.00 C ATOM 160 CG LEU A 178 -5.776 -3.133 -3.407 1.00 0.00 C ATOM 161 CD1 LEU A 178 -4.466 -3.358 -4.166 1.00 0.00 C ATOM 162 CD2 LEU A 178 -6.466 -4.485 -3.180 1.00 0.00 C ATOM 0 H LEU A 178 -6.644 -3.634 -0.313 1.00 0.00 H new ATOM 0 HA LEU A 178 -4.113 -4.065 -1.700 1.00 0.00 H new ATOM 0 HB2 LEU A 178 -6.437 -2.158 -1.594 1.00 0.00 H new ATOM 0 HB3 LEU A 178 -4.942 -1.513 -2.242 1.00 0.00 H new ATOM 0 HG LEU A 178 -6.434 -2.491 -3.993 1.00 0.00 H new ATOM 0 HD11 LEU A 178 -4.675 -3.852 -5.115 1.00 0.00 H new ATOM 0 HD12 LEU A 178 -3.986 -2.398 -4.355 1.00 0.00 H new ATOM 0 HD13 LEU A 178 -3.803 -3.984 -3.569 1.00 0.00 H new ATOM 0 HD21 LEU A 178 -6.656 -4.962 -4.141 1.00 0.00 H new ATOM 0 HD22 LEU A 178 -5.822 -5.126 -2.578 1.00 0.00 H new ATOM 0 HD23 LEU A 178 -7.411 -4.328 -2.659 1.00 0.00 H new ATOM 174 N LEU A 179 -4.240 -1.823 0.704 1.00 0.00 N ATOM 175 CA LEU A 179 -3.371 -1.020 1.615 1.00 0.00 C ATOM 176 C LEU A 179 -2.601 -1.992 2.514 1.00 0.00 C ATOM 177 O LEU A 179 -1.422 -1.809 2.748 1.00 0.00 O ATOM 178 CB LEU A 179 -4.311 -0.134 2.440 1.00 0.00 C ATOM 179 CG LEU A 179 -3.511 0.991 3.103 1.00 0.00 C ATOM 180 CD1 LEU A 179 -3.534 2.235 2.211 1.00 0.00 C ATOM 181 CD2 LEU A 179 -4.133 1.325 4.463 1.00 0.00 C ATOM 0 H LEU A 179 -5.239 -1.759 0.901 1.00 0.00 H new ATOM 0 HA LEU A 179 -2.651 -0.402 1.079 1.00 0.00 H new ATOM 0 HB2 LEU A 179 -5.086 0.287 1.799 1.00 0.00 H new ATOM 0 HB3 LEU A 179 -4.815 -0.731 3.200 1.00 0.00 H new ATOM 0 HG LEU A 179 -2.480 0.667 3.243 1.00 0.00 H new ATOM 0 HD11 LEU A 179 -2.964 3.034 2.686 1.00 0.00 H new ATOM 0 HD12 LEU A 179 -3.090 1.998 1.244 1.00 0.00 H new ATOM 0 HD13 LEU A 179 -4.564 2.561 2.067 1.00 0.00 H new ATOM 0 HD21 LEU A 179 -3.565 2.126 4.936 1.00 0.00 H new ATOM 0 HD22 LEU A 179 -5.165 1.647 4.322 1.00 0.00 H new ATOM 0 HD23 LEU A 179 -4.113 0.440 5.100 1.00 0.00 H new ATOM 193 N ALA A 180 -3.256 -3.032 2.999 1.00 0.00 N ATOM 194 CA ALA A 180 -2.557 -4.034 3.865 1.00 0.00 C ATOM 195 C ALA A 180 -1.412 -4.648 3.049 1.00 0.00 C ATOM 196 O ALA A 180 -0.301 -4.788 3.531 1.00 0.00 O ATOM 197 CB ALA A 180 -3.605 -5.094 4.222 1.00 0.00 C ATOM 0 H ALA A 180 -4.243 -3.224 2.829 1.00 0.00 H new ATOM 0 HA ALA A 180 -2.139 -3.597 4.772 1.00 0.00 H new ATOM 0 HB1 ALA A 180 -3.151 -5.856 4.856 1.00 0.00 H new ATOM 0 HB2 ALA A 180 -4.431 -4.624 4.755 1.00 0.00 H new ATOM 0 HB3 ALA A 180 -3.979 -5.558 3.309 1.00 0.00 H new ATOM 203 N LEU A 181 -1.680 -4.990 1.805 1.00 0.00 N ATOM 204 CA LEU A 181 -0.614 -5.574 0.928 1.00 0.00 C ATOM 205 C LEU A 181 0.388 -4.468 0.549 1.00 0.00 C ATOM 206 O LEU A 181 1.578 -4.713 0.472 1.00 0.00 O ATOM 207 CB LEU A 181 -1.342 -6.117 -0.316 1.00 0.00 C ATOM 208 CG LEU A 181 -0.707 -7.427 -0.815 1.00 0.00 C ATOM 209 CD1 LEU A 181 0.763 -7.210 -1.188 1.00 0.00 C ATOM 210 CD2 LEU A 181 -0.806 -8.510 0.268 1.00 0.00 C ATOM 0 H LEU A 181 -2.593 -4.888 1.362 1.00 0.00 H new ATOM 0 HA LEU A 181 -0.053 -6.368 1.421 1.00 0.00 H new ATOM 0 HB2 LEU A 181 -2.392 -6.288 -0.079 1.00 0.00 H new ATOM 0 HB3 LEU A 181 -1.312 -5.371 -1.111 1.00 0.00 H new ATOM 0 HG LEU A 181 -1.251 -7.751 -1.702 1.00 0.00 H new ATOM 0 HD11 LEU A 181 1.192 -8.149 -1.538 1.00 0.00 H new ATOM 0 HD12 LEU A 181 0.831 -6.463 -1.979 1.00 0.00 H new ATOM 0 HD13 LEU A 181 1.313 -6.864 -0.313 1.00 0.00 H new ATOM 0 HD21 LEU A 181 -0.353 -9.432 -0.097 1.00 0.00 H new ATOM 0 HD22 LEU A 181 -0.281 -8.178 1.164 1.00 0.00 H new ATOM 0 HD23 LEU A 181 -1.854 -8.690 0.507 1.00 0.00 H new ATOM 222 N LEU A 182 -0.085 -3.258 0.320 1.00 0.00 N ATOM 223 CA LEU A 182 0.827 -2.121 -0.050 1.00 0.00 C ATOM 224 C LEU A 182 1.853 -1.863 1.063 1.00 0.00 C ATOM 225 O LEU A 182 2.995 -1.554 0.773 1.00 0.00 O ATOM 226 CB LEU A 182 -0.084 -0.902 -0.253 1.00 0.00 C ATOM 227 CG LEU A 182 0.722 0.291 -0.779 1.00 0.00 C ATOM 228 CD1 LEU A 182 1.110 0.058 -2.243 1.00 0.00 C ATOM 229 CD2 LEU A 182 -0.133 1.558 -0.677 1.00 0.00 C ATOM 0 H LEU A 182 -1.073 -3.009 0.375 1.00 0.00 H new ATOM 0 HA LEU A 182 1.398 -2.342 -0.951 1.00 0.00 H new ATOM 0 HB2 LEU A 182 -0.880 -1.149 -0.956 1.00 0.00 H new ATOM 0 HB3 LEU A 182 -0.562 -0.637 0.690 1.00 0.00 H new ATOM 0 HG LEU A 182 1.628 0.404 -0.184 1.00 0.00 H new ATOM 0 HD11 LEU A 182 1.682 0.911 -2.608 1.00 0.00 H new ATOM 0 HD12 LEU A 182 1.716 -0.845 -2.320 1.00 0.00 H new ATOM 0 HD13 LEU A 182 0.208 -0.058 -2.844 1.00 0.00 H new ATOM 0 HD21 LEU A 182 0.434 2.411 -1.050 1.00 0.00 H new ATOM 0 HD22 LEU A 182 -1.037 1.436 -1.273 1.00 0.00 H new ATOM 0 HD23 LEU A 182 -0.405 1.730 0.364 1.00 0.00 H new ATOM 241 N SER A 183 1.473 -1.996 2.319 1.00 0.00 N ATOM 242 CA SER A 183 2.454 -1.765 3.437 1.00 0.00 C ATOM 243 C SER A 183 3.617 -2.762 3.310 1.00 0.00 C ATOM 244 O SER A 183 4.764 -2.435 3.554 1.00 0.00 O ATOM 245 CB SER A 183 1.679 -1.985 4.742 1.00 0.00 C ATOM 246 OG SER A 183 2.145 -1.063 5.722 1.00 0.00 O ATOM 0 H SER A 183 0.532 -2.253 2.616 1.00 0.00 H new ATOM 0 HA SER A 183 2.879 -0.762 3.410 1.00 0.00 H new ATOM 0 HB2 SER A 183 0.611 -1.846 4.573 1.00 0.00 H new ATOM 0 HB3 SER A 183 1.816 -3.008 5.093 1.00 0.00 H new ATOM 0 HG SER A 183 1.652 -1.198 6.558 1.00 0.00 H new ATOM 252 N CYS A 184 3.309 -3.972 2.908 1.00 0.00 N ATOM 253 CA CYS A 184 4.362 -5.022 2.728 1.00 0.00 C ATOM 254 C CYS A 184 5.235 -4.708 1.496 1.00 0.00 C ATOM 255 O CYS A 184 6.309 -5.258 1.349 1.00 0.00 O ATOM 256 CB CYS A 184 3.605 -6.340 2.525 1.00 0.00 C ATOM 257 SG CYS A 184 4.540 -7.696 3.272 1.00 0.00 S ATOM 0 H CYS A 184 2.361 -4.281 2.694 1.00 0.00 H new ATOM 0 HA CYS A 184 5.030 -5.070 3.588 1.00 0.00 H new ATOM 0 HB2 CYS A 184 2.615 -6.276 2.976 1.00 0.00 H new ATOM 0 HB3 CYS A 184 3.459 -6.528 1.461 1.00 0.00 H new ATOM 0 HG CYS A 184 3.897 -8.813 3.101 1.00 0.00 H new ATOM 263 N ILE A 185 4.788 -3.832 0.617 1.00 0.00 N ATOM 264 CA ILE A 185 5.583 -3.475 -0.602 1.00 0.00 C ATOM 265 C ILE A 185 6.416 -2.210 -0.346 1.00 0.00 C ATOM 266 O ILE A 185 7.526 -2.089 -0.832 1.00 0.00 O ATOM 267 CB ILE A 185 4.558 -3.224 -1.724 1.00 0.00 C ATOM 268 CG1 ILE A 185 3.665 -4.456 -1.918 1.00 0.00 C ATOM 269 CG2 ILE A 185 5.287 -2.930 -3.041 1.00 0.00 C ATOM 270 CD1 ILE A 185 2.428 -4.073 -2.733 1.00 0.00 C ATOM 0 H ILE A 185 3.895 -3.346 0.698 1.00 0.00 H new ATOM 0 HA ILE A 185 6.278 -4.271 -0.870 1.00 0.00 H new ATOM 0 HB ILE A 185 3.942 -2.370 -1.441 1.00 0.00 H new ATOM 0 HG12 ILE A 185 4.220 -5.243 -2.429 1.00 0.00 H new ATOM 0 HG13 ILE A 185 3.365 -4.856 -0.949 1.00 0.00 H new ATOM 0 HG21 ILE A 185 4.556 -2.754 -3.830 1.00 0.00 H new ATOM 0 HG22 ILE A 185 5.912 -2.045 -2.921 1.00 0.00 H new ATOM 0 HG23 ILE A 185 5.912 -3.782 -3.309 1.00 0.00 H new ATOM 0 HD11 ILE A 185 1.796 -4.950 -2.869 1.00 0.00 H new ATOM 0 HD12 ILE A 185 1.869 -3.301 -2.204 1.00 0.00 H new ATOM 0 HD13 ILE A 185 2.737 -3.694 -3.707 1.00 0.00 H new ATOM 282 N THR A 186 5.887 -1.274 0.405 1.00 0.00 N ATOM 283 CA THR A 186 6.631 -0.002 0.700 1.00 0.00 C ATOM 284 C THR A 186 7.760 -0.203 1.733 1.00 0.00 C ATOM 285 O THR A 186 8.658 0.615 1.818 1.00 0.00 O ATOM 286 CB THR A 186 5.571 1.001 1.197 1.00 0.00 C ATOM 287 OG1 THR A 186 6.101 2.321 1.140 1.00 0.00 O ATOM 288 CG2 THR A 186 5.129 0.687 2.634 1.00 0.00 C ATOM 0 H THR A 186 4.963 -1.335 0.832 1.00 0.00 H new ATOM 0 HA THR A 186 7.138 0.364 -0.193 1.00 0.00 H new ATOM 0 HB THR A 186 4.698 0.919 0.549 1.00 0.00 H new ATOM 0 HG1 THR A 186 5.426 2.958 1.455 1.00 0.00 H new ATOM 0 HG21 THR A 186 4.381 1.414 2.952 1.00 0.00 H new ATOM 0 HG22 THR A 186 4.701 -0.315 2.672 1.00 0.00 H new ATOM 0 HG23 THR A 186 5.991 0.739 3.299 1.00 0.00 H new ATOM 296 N VAL A 187 7.735 -1.263 2.512 1.00 0.00 N ATOM 297 CA VAL A 187 8.821 -1.485 3.524 1.00 0.00 C ATOM 298 C VAL A 187 10.118 -1.969 2.840 1.00 0.00 C ATOM 299 O VAL A 187 11.153 -1.353 3.029 1.00 0.00 O ATOM 300 CB VAL A 187 8.268 -2.521 4.525 1.00 0.00 C ATOM 301 CG1 VAL A 187 9.404 -3.131 5.359 1.00 0.00 C ATOM 302 CG2 VAL A 187 7.280 -1.832 5.472 1.00 0.00 C ATOM 0 H VAL A 187 7.011 -1.982 2.490 1.00 0.00 H new ATOM 0 HA VAL A 187 9.088 -0.563 4.040 1.00 0.00 H new ATOM 0 HB VAL A 187 7.772 -3.313 3.964 1.00 0.00 H new ATOM 0 HG11 VAL A 187 8.992 -3.859 6.058 1.00 0.00 H new ATOM 0 HG12 VAL A 187 10.116 -3.626 4.698 1.00 0.00 H new ATOM 0 HG13 VAL A 187 9.912 -2.342 5.914 1.00 0.00 H new ATOM 0 HG21 VAL A 187 6.887 -2.561 6.181 1.00 0.00 H new ATOM 0 HG22 VAL A 187 7.791 -1.037 6.015 1.00 0.00 H new ATOM 0 HG23 VAL A 187 6.458 -1.408 4.895 1.00 0.00 H new ATOM 312 N PRO A 188 10.051 -3.047 2.075 1.00 0.00 N ATOM 313 CA PRO A 188 11.271 -3.574 1.391 1.00 0.00 C ATOM 314 C PRO A 188 11.784 -2.636 0.288 1.00 0.00 C ATOM 315 O PRO A 188 12.971 -2.613 0.013 1.00 0.00 O ATOM 316 CB PRO A 188 10.824 -4.919 0.821 1.00 0.00 C ATOM 317 CG PRO A 188 9.348 -4.793 0.667 1.00 0.00 C ATOM 318 CD PRO A 188 8.876 -3.878 1.763 1.00 0.00 C ATOM 0 HA PRO A 188 12.112 -3.664 2.079 1.00 0.00 H new ATOM 0 HB2 PRO A 188 11.306 -5.124 -0.135 1.00 0.00 H new ATOM 0 HB3 PRO A 188 11.084 -5.739 1.491 1.00 0.00 H new ATOM 0 HG2 PRO A 188 9.094 -4.387 -0.312 1.00 0.00 H new ATOM 0 HG3 PRO A 188 8.866 -5.768 0.742 1.00 0.00 H new ATOM 0 HD2 PRO A 188 8.033 -3.269 1.437 1.00 0.00 H new ATOM 0 HD3 PRO A 188 8.544 -4.441 2.635 1.00 0.00 H new ATOM 326 N VAL A 189 10.919 -1.871 -0.334 1.00 0.00 N ATOM 327 CA VAL A 189 11.382 -0.938 -1.416 1.00 0.00 C ATOM 328 C VAL A 189 12.334 0.128 -0.844 1.00 0.00 C ATOM 329 O VAL A 189 13.213 0.612 -1.535 1.00 0.00 O ATOM 330 CB VAL A 189 10.115 -0.332 -2.051 1.00 0.00 C ATOM 331 CG1 VAL A 189 9.563 0.824 -1.211 1.00 0.00 C ATOM 332 CG2 VAL A 189 10.453 0.179 -3.454 1.00 0.00 C ATOM 0 H VAL A 189 9.917 -1.850 -0.142 1.00 0.00 H new ATOM 0 HA VAL A 189 11.957 -1.460 -2.180 1.00 0.00 H new ATOM 0 HB VAL A 189 9.352 -1.109 -2.100 1.00 0.00 H new ATOM 0 HG11 VAL A 189 8.670 1.227 -1.689 1.00 0.00 H new ATOM 0 HG12 VAL A 189 9.309 0.461 -0.215 1.00 0.00 H new ATOM 0 HG13 VAL A 189 10.316 1.608 -1.131 1.00 0.00 H new ATOM 0 HG21 VAL A 189 9.561 0.609 -3.909 1.00 0.00 H new ATOM 0 HG22 VAL A 189 11.229 0.941 -3.386 1.00 0.00 H new ATOM 0 HG23 VAL A 189 10.810 -0.649 -4.067 1.00 0.00 H new ATOM 342 N SER A 190 12.170 0.475 0.413 1.00 0.00 N ATOM 343 CA SER A 190 13.065 1.491 1.054 1.00 0.00 C ATOM 344 C SER A 190 14.489 0.935 1.095 1.00 0.00 C ATOM 345 O SER A 190 15.444 1.624 0.786 1.00 0.00 O ATOM 346 CB SER A 190 12.526 1.707 2.471 1.00 0.00 C ATOM 347 OG SER A 190 11.287 2.400 2.396 1.00 0.00 O ATOM 0 H SER A 190 11.449 0.094 1.025 1.00 0.00 H new ATOM 0 HA SER A 190 13.084 2.433 0.506 1.00 0.00 H new ATOM 0 HB2 SER A 190 12.391 0.749 2.972 1.00 0.00 H new ATOM 0 HB3 SER A 190 13.241 2.278 3.063 1.00 0.00 H new ATOM 0 HG SER A 190 10.563 1.760 2.232 1.00 0.00 H new ATOM 353 N ALA A 191 14.619 -0.318 1.458 1.00 0.00 N ATOM 354 CA ALA A 191 15.964 -0.972 1.513 1.00 0.00 C ATOM 355 C ALA A 191 16.471 -1.208 0.087 1.00 0.00 C ATOM 356 O ALA A 191 17.655 -1.145 -0.167 1.00 0.00 O ATOM 357 CB ALA A 191 15.764 -2.299 2.248 1.00 0.00 C ATOM 0 H ALA A 191 13.841 -0.922 1.722 1.00 0.00 H new ATOM 0 HA ALA A 191 16.701 -0.355 2.027 1.00 0.00 H new ATOM 0 HB1 ALA A 191 16.717 -2.823 2.319 1.00 0.00 H new ATOM 0 HB2 ALA A 191 15.381 -2.106 3.250 1.00 0.00 H new ATOM 0 HB3 ALA A 191 15.051 -2.915 1.700 1.00 0.00 H new ATOM 363 N ALA A 192 15.578 -1.465 -0.840 1.00 0.00 N ATOM 364 CA ALA A 192 15.984 -1.693 -2.267 1.00 0.00 C ATOM 365 C ALA A 192 16.651 -0.427 -2.832 1.00 0.00 C ATOM 366 O ALA A 192 17.529 -0.513 -3.671 1.00 0.00 O ATOM 367 CB ALA A 192 14.690 -2.007 -3.022 1.00 0.00 C ATOM 0 H ALA A 192 14.575 -1.527 -0.668 1.00 0.00 H new ATOM 0 HA ALA A 192 16.704 -2.506 -2.362 1.00 0.00 H new ATOM 0 HB1 ALA A 192 14.916 -2.184 -4.073 1.00 0.00 H new ATOM 0 HB2 ALA A 192 14.227 -2.897 -2.595 1.00 0.00 H new ATOM 0 HB3 ALA A 192 14.005 -1.164 -2.935 1.00 0.00 H new ATOM 373 N GLN A 193 16.246 0.738 -2.368 1.00 0.00 N ATOM 374 CA GLN A 193 16.857 2.016 -2.857 1.00 0.00 C ATOM 375 C GLN A 193 18.244 2.203 -2.219 1.00 0.00 C ATOM 376 O GLN A 193 19.159 2.686 -2.856 1.00 0.00 O ATOM 377 CB GLN A 193 15.899 3.126 -2.406 1.00 0.00 C ATOM 378 CG GLN A 193 16.195 4.423 -3.170 1.00 0.00 C ATOM 379 CD GLN A 193 17.324 5.203 -2.482 1.00 0.00 C ATOM 380 OE1 GLN A 193 17.281 5.438 -1.290 1.00 0.00 O ATOM 381 NE2 GLN A 193 18.343 5.619 -3.184 1.00 0.00 N ATOM 0 H GLN A 193 15.514 0.855 -1.667 1.00 0.00 H new ATOM 0 HA GLN A 193 16.993 2.024 -3.938 1.00 0.00 H new ATOM 0 HB2 GLN A 193 14.868 2.820 -2.581 1.00 0.00 H new ATOM 0 HB3 GLN A 193 16.004 3.294 -1.334 1.00 0.00 H new ATOM 0 HG2 GLN A 193 16.478 4.191 -4.197 1.00 0.00 H new ATOM 0 HG3 GLN A 193 15.296 5.038 -3.218 1.00 0.00 H new ATOM 0 HE21 GLN A 193 18.386 5.426 -4.185 1.00 0.00 H new ATOM 0 HE22 GLN A 193 19.096 6.137 -2.732 1.00 0.00 H new ATOM 390 N VAL A 194 18.391 1.824 -0.968 1.00 0.00 N ATOM 391 CA VAL A 194 19.711 1.969 -0.261 1.00 0.00 C ATOM 392 C VAL A 194 20.589 0.706 -0.386 1.00 0.00 C ATOM 393 O VAL A 194 21.673 0.659 0.168 1.00 0.00 O ATOM 394 CB VAL A 194 19.388 2.277 1.213 1.00 0.00 C ATOM 395 CG1 VAL A 194 18.625 3.600 1.320 1.00 0.00 C ATOM 396 CG2 VAL A 194 18.544 1.160 1.843 1.00 0.00 C ATOM 0 H VAL A 194 17.647 1.417 -0.401 1.00 0.00 H new ATOM 0 HA VAL A 194 20.292 2.771 -0.717 1.00 0.00 H new ATOM 0 HB VAL A 194 20.333 2.349 1.751 1.00 0.00 H new ATOM 0 HG11 VAL A 194 18.402 3.808 2.367 1.00 0.00 H new ATOM 0 HG12 VAL A 194 19.235 4.406 0.912 1.00 0.00 H new ATOM 0 HG13 VAL A 194 17.694 3.530 0.758 1.00 0.00 H new ATOM 0 HG21 VAL A 194 18.333 1.407 2.883 1.00 0.00 H new ATOM 0 HG22 VAL A 194 17.607 1.060 1.296 1.00 0.00 H new ATOM 0 HG23 VAL A 194 19.093 0.219 1.797 1.00 0.00 H new ATOM 406 N LYS A 195 20.136 -0.307 -1.092 1.00 0.00 N ATOM 407 CA LYS A 195 20.933 -1.575 -1.251 1.00 0.00 C ATOM 408 C LYS A 195 22.301 -1.322 -1.914 1.00 0.00 C ATOM 409 O LYS A 195 22.360 -0.559 -2.868 1.00 0.00 O ATOM 410 CB LYS A 195 20.075 -2.496 -2.130 1.00 0.00 C ATOM 411 CG LYS A 195 19.982 -3.887 -1.496 1.00 0.00 C ATOM 412 CD LYS A 195 18.706 -3.991 -0.653 1.00 0.00 C ATOM 413 CE LYS A 195 18.271 -5.458 -0.559 1.00 0.00 C ATOM 414 NZ LYS A 195 17.152 -5.486 0.430 1.00 0.00 N ATOM 415 OXT LYS A 195 23.270 -1.907 -1.452 1.00 0.00 O ATOM 0 H LYS A 195 19.236 -0.311 -1.572 1.00 0.00 H new ATOM 0 HA LYS A 195 21.150 -2.016 -0.278 1.00 0.00 H new ATOM 0 HB2 LYS A 195 19.077 -2.074 -2.248 1.00 0.00 H new ATOM 0 HB3 LYS A 195 20.510 -2.570 -3.127 1.00 0.00 H new ATOM 0 HG2 LYS A 195 19.978 -4.651 -2.273 1.00 0.00 H new ATOM 0 HG3 LYS A 195 20.857 -4.071 -0.872 1.00 0.00 H new ATOM 0 HD2 LYS A 195 18.883 -3.589 0.345 1.00 0.00 H new ATOM 0 HD3 LYS A 195 17.912 -3.394 -1.101 1.00 0.00 H new ATOM 0 HE2 LYS A 195 17.945 -5.833 -1.529 1.00 0.00 H new ATOM 0 HE3 LYS A 195 19.097 -6.091 -0.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 16.810 -6.462 0.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 17.491 -5.133 1.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 16.375 -4.883 0.092 1.00 0.00 H new TER 429 LYS A 195