USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=6 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 84:sc= 0.0712 USER MOD Single : A 186 THR OG1 : rot 86:sc= 0.426 USER MOD Single : A 190 SER OG : rot 83:sc= 0.167 USER MOD Single : A 193 GLN : amide:sc=-0.00085 X(o=-0.00085,f=-0.00085) USER MOD Single : A 195 LYS NZ :NH3+ -149:sc= 0.106 (180deg=-0.43) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -22.946 1.675 -3.651 1.00 0.00 N ATOM 2 CA LYS A 1 -23.485 0.981 -2.440 1.00 0.00 C ATOM 3 C LYS A 1 -22.348 0.288 -1.675 1.00 0.00 C ATOM 4 O LYS A 1 -21.378 -0.149 -2.267 1.00 0.00 O ATOM 5 CB LYS A 1 -24.491 -0.055 -2.960 1.00 0.00 C ATOM 6 CG LYS A 1 -25.758 -0.033 -2.096 1.00 0.00 C ATOM 7 CD LYS A 1 -26.384 -1.432 -2.047 1.00 0.00 C ATOM 8 CE LYS A 1 -27.228 -1.669 -3.306 1.00 0.00 C ATOM 9 NZ LYS A 1 -28.170 -2.776 -2.963 1.00 0.00 N ATOM 0 H1 LYS A 1 -23.725 2.140 -4.160 1.00 0.00 H new ATOM 0 H2 LYS A 1 -22.248 2.389 -3.360 1.00 0.00 H new ATOM 0 H3 LYS A 1 -22.491 0.979 -4.276 1.00 0.00 H new ATOM 0 HA LYS A 1 -23.956 1.682 -1.752 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -24.745 0.161 -3.998 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -24.045 -1.049 -2.941 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -25.514 0.301 -1.087 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -26.474 0.681 -2.504 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -25.602 -2.188 -1.975 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -27.006 -1.531 -1.157 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -27.771 -0.767 -3.588 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -26.598 -1.940 -4.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -28.774 -2.985 -3.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -27.628 -3.626 -2.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -28.765 -2.489 -2.159 1.00 0.00 H new ATOM 22 N LYS A 2 -22.470 0.182 -0.373 1.00 0.00 N ATOM 23 CA LYS A 2 -21.405 -0.486 0.443 1.00 0.00 C ATOM 24 C LYS A 2 -21.567 -2.011 0.374 1.00 0.00 C ATOM 25 O LYS A 2 -22.670 -2.522 0.440 1.00 0.00 O ATOM 26 CB LYS A 2 -21.611 0.016 1.878 1.00 0.00 C ATOM 27 CG LYS A 2 -20.404 -0.364 2.747 1.00 0.00 C ATOM 28 CD LYS A 2 -19.251 0.616 2.501 1.00 0.00 C ATOM 29 CE LYS A 2 -19.530 1.938 3.225 1.00 0.00 C ATOM 30 NZ LYS A 2 -18.723 2.969 2.508 1.00 0.00 N ATOM 0 H LYS A 2 -23.265 0.531 0.162 1.00 0.00 H new ATOM 0 HA LYS A 2 -20.404 -0.254 0.079 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -21.743 1.098 1.878 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -22.520 -0.416 2.296 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -20.685 -0.351 3.800 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -20.084 -1.380 2.515 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -18.314 0.187 2.857 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -19.134 0.794 1.432 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -20.592 2.183 3.198 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -19.244 1.877 4.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -18.870 3.897 2.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -17.715 2.717 2.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -19.021 3.013 1.513 1.00 0.00 H new ATOM 44 N GLY A 171 -20.477 -2.730 0.241 1.00 0.00 N ATOM 45 CA GLY A 171 -20.546 -4.224 0.167 1.00 0.00 C ATOM 46 C GLY A 171 -19.380 -4.830 0.951 1.00 0.00 C ATOM 47 O GLY A 171 -19.487 -5.068 2.141 1.00 0.00 O ATOM 0 H GLY A 171 -19.536 -2.342 0.180 1.00 0.00 H new ATOM 0 HA2 GLY A 171 -21.494 -4.575 0.575 1.00 0.00 H new ATOM 0 HA3 GLY A 171 -20.507 -4.549 -0.873 1.00 0.00 H new ATOM 51 N PHE A 172 -18.272 -5.074 0.292 1.00 0.00 N ATOM 52 CA PHE A 172 -17.079 -5.662 0.980 1.00 0.00 C ATOM 53 C PHE A 172 -15.868 -4.725 0.828 1.00 0.00 C ATOM 54 O PHE A 172 -15.646 -4.183 -0.240 1.00 0.00 O ATOM 55 CB PHE A 172 -16.835 -7.043 0.339 1.00 0.00 C ATOM 56 CG PHE A 172 -16.436 -6.932 -1.120 1.00 0.00 C ATOM 57 CD1 PHE A 172 -17.418 -6.911 -2.118 1.00 0.00 C ATOM 58 CD2 PHE A 172 -15.082 -6.857 -1.474 1.00 0.00 C ATOM 59 CE1 PHE A 172 -17.049 -6.811 -3.465 1.00 0.00 C ATOM 60 CE2 PHE A 172 -14.714 -6.758 -2.819 1.00 0.00 C ATOM 61 CZ PHE A 172 -15.697 -6.735 -3.815 1.00 0.00 C ATOM 0 H PHE A 172 -18.143 -4.889 -0.703 1.00 0.00 H new ATOM 0 HA PHE A 172 -17.242 -5.779 2.051 1.00 0.00 H new ATOM 0 HB2 PHE A 172 -16.052 -7.565 0.890 1.00 0.00 H new ATOM 0 HB3 PHE A 172 -17.739 -7.646 0.422 1.00 0.00 H new ATOM 0 HD1 PHE A 172 -18.462 -6.972 -1.848 1.00 0.00 H new ATOM 0 HD2 PHE A 172 -14.322 -6.876 -0.707 1.00 0.00 H new ATOM 0 HE1 PHE A 172 -17.808 -6.793 -4.233 1.00 0.00 H new ATOM 0 HE2 PHE A 172 -13.670 -6.699 -3.090 1.00 0.00 H new ATOM 0 HZ PHE A 172 -15.412 -6.659 -4.854 1.00 0.00 H new ATOM 71 N PRO A 173 -15.124 -4.554 1.901 1.00 0.00 N ATOM 72 CA PRO A 173 -13.928 -3.664 1.865 1.00 0.00 C ATOM 73 C PRO A 173 -12.807 -4.310 1.034 1.00 0.00 C ATOM 74 O PRO A 173 -12.094 -5.180 1.502 1.00 0.00 O ATOM 75 CB PRO A 173 -13.541 -3.521 3.338 1.00 0.00 C ATOM 76 CG PRO A 173 -14.084 -4.744 4.000 1.00 0.00 C ATOM 77 CD PRO A 173 -15.310 -5.156 3.232 1.00 0.00 C ATOM 0 HA PRO A 173 -14.116 -2.698 1.398 1.00 0.00 H new ATOM 0 HB2 PRO A 173 -12.460 -3.455 3.457 1.00 0.00 H new ATOM 0 HB3 PRO A 173 -13.966 -2.616 3.772 1.00 0.00 H new ATOM 0 HG2 PRO A 173 -13.343 -5.543 4.000 1.00 0.00 H new ATOM 0 HG3 PRO A 173 -14.333 -4.540 5.042 1.00 0.00 H new ATOM 0 HD2 PRO A 173 -15.395 -6.241 3.170 1.00 0.00 H new ATOM 0 HD3 PRO A 173 -16.220 -4.792 3.710 1.00 0.00 H new ATOM 85 N PHE A 174 -12.654 -3.885 -0.197 1.00 0.00 N ATOM 86 CA PHE A 174 -11.588 -4.459 -1.079 1.00 0.00 C ATOM 87 C PHE A 174 -10.305 -3.615 -1.001 1.00 0.00 C ATOM 88 O PHE A 174 -9.210 -4.135 -1.115 1.00 0.00 O ATOM 89 CB PHE A 174 -12.193 -4.494 -2.499 1.00 0.00 C ATOM 90 CG PHE A 174 -11.945 -3.198 -3.247 1.00 0.00 C ATOM 91 CD1 PHE A 174 -12.839 -2.128 -3.118 1.00 0.00 C ATOM 92 CD2 PHE A 174 -10.816 -3.071 -4.068 1.00 0.00 C ATOM 93 CE1 PHE A 174 -12.604 -0.933 -3.807 1.00 0.00 C ATOM 94 CE2 PHE A 174 -10.582 -1.876 -4.758 1.00 0.00 C ATOM 95 CZ PHE A 174 -11.476 -0.807 -4.627 1.00 0.00 C ATOM 0 H PHE A 174 -13.225 -3.160 -0.632 1.00 0.00 H new ATOM 0 HA PHE A 174 -11.291 -5.461 -0.770 1.00 0.00 H new ATOM 0 HB2 PHE A 174 -11.762 -5.325 -3.058 1.00 0.00 H new ATOM 0 HB3 PHE A 174 -13.266 -4.677 -2.433 1.00 0.00 H new ATOM 0 HD1 PHE A 174 -13.710 -2.225 -2.487 1.00 0.00 H new ATOM 0 HD2 PHE A 174 -10.126 -3.896 -4.168 1.00 0.00 H new ATOM 0 HE1 PHE A 174 -13.293 -0.107 -3.706 1.00 0.00 H new ATOM 0 HE2 PHE A 174 -9.712 -1.779 -5.391 1.00 0.00 H new ATOM 0 HZ PHE A 174 -11.296 0.116 -5.159 1.00 0.00 H new ATOM 105 N SER A 175 -10.440 -2.325 -0.810 1.00 0.00 N ATOM 106 CA SER A 175 -9.242 -1.427 -0.722 1.00 0.00 C ATOM 107 C SER A 175 -8.458 -1.656 0.576 1.00 0.00 C ATOM 108 O SER A 175 -7.285 -1.344 0.645 1.00 0.00 O ATOM 109 CB SER A 175 -9.776 0.006 -0.784 1.00 0.00 C ATOM 110 OG SER A 175 -8.853 0.811 -1.508 1.00 0.00 O ATOM 0 H SER A 175 -11.337 -1.850 -0.710 1.00 0.00 H new ATOM 0 HA SER A 175 -8.548 -1.632 -1.537 1.00 0.00 H new ATOM 0 HB2 SER A 175 -10.752 0.024 -1.268 1.00 0.00 H new ATOM 0 HB3 SER A 175 -9.912 0.401 0.223 1.00 0.00 H new ATOM 0 HG SER A 175 -9.188 1.731 -1.555 1.00 0.00 H new ATOM 116 N ILE A 176 -9.087 -2.201 1.592 1.00 0.00 N ATOM 117 CA ILE A 176 -8.369 -2.458 2.887 1.00 0.00 C ATOM 118 C ILE A 176 -7.189 -3.418 2.650 1.00 0.00 C ATOM 119 O ILE A 176 -6.139 -3.264 3.244 1.00 0.00 O ATOM 120 CB ILE A 176 -9.417 -3.046 3.855 1.00 0.00 C ATOM 121 CG1 ILE A 176 -8.834 -3.107 5.273 1.00 0.00 C ATOM 122 CG2 ILE A 176 -9.838 -4.459 3.432 1.00 0.00 C ATOM 123 CD1 ILE A 176 -8.856 -1.714 5.908 1.00 0.00 C ATOM 0 H ILE A 176 -10.068 -2.480 1.582 1.00 0.00 H new ATOM 0 HA ILE A 176 -7.943 -1.549 3.311 1.00 0.00 H new ATOM 0 HB ILE A 176 -10.293 -2.398 3.831 1.00 0.00 H new ATOM 0 HG12 ILE A 176 -9.411 -3.803 5.883 1.00 0.00 H new ATOM 0 HG13 ILE A 176 -7.812 -3.484 5.239 1.00 0.00 H new ATOM 0 HG21 ILE A 176 -10.577 -4.844 4.135 1.00 0.00 H new ATOM 0 HG22 ILE A 176 -10.271 -4.426 2.432 1.00 0.00 H new ATOM 0 HG23 ILE A 176 -8.966 -5.113 3.428 1.00 0.00 H new ATOM 0 HD11 ILE A 176 -8.440 -1.766 6.914 1.00 0.00 H new ATOM 0 HD12 ILE A 176 -8.260 -1.030 5.304 1.00 0.00 H new ATOM 0 HD13 ILE A 176 -9.883 -1.353 5.958 1.00 0.00 H new ATOM 135 N PHE A 177 -7.354 -4.392 1.778 1.00 0.00 N ATOM 136 CA PHE A 177 -6.253 -5.358 1.480 1.00 0.00 C ATOM 137 C PHE A 177 -5.203 -4.680 0.587 1.00 0.00 C ATOM 138 O PHE A 177 -4.038 -5.009 0.656 1.00 0.00 O ATOM 139 CB PHE A 177 -6.915 -6.534 0.751 1.00 0.00 C ATOM 140 CG PHE A 177 -6.107 -7.790 0.979 1.00 0.00 C ATOM 141 CD1 PHE A 177 -5.067 -8.122 0.103 1.00 0.00 C ATOM 142 CD2 PHE A 177 -6.397 -8.623 2.068 1.00 0.00 C ATOM 143 CE1 PHE A 177 -4.317 -9.284 0.313 1.00 0.00 C ATOM 144 CE2 PHE A 177 -5.647 -9.786 2.279 1.00 0.00 C ATOM 145 CZ PHE A 177 -4.606 -10.116 1.402 1.00 0.00 C ATOM 0 H PHE A 177 -8.216 -4.556 1.258 1.00 0.00 H new ATOM 0 HA PHE A 177 -5.743 -5.696 2.382 1.00 0.00 H new ATOM 0 HB2 PHE A 177 -7.933 -6.673 1.114 1.00 0.00 H new ATOM 0 HB3 PHE A 177 -6.983 -6.322 -0.316 1.00 0.00 H new ATOM 0 HD1 PHE A 177 -4.843 -7.480 -0.736 1.00 0.00 H new ATOM 0 HD2 PHE A 177 -7.199 -8.368 2.745 1.00 0.00 H new ATOM 0 HE1 PHE A 177 -3.515 -9.539 -0.364 1.00 0.00 H new ATOM 0 HE2 PHE A 177 -5.871 -10.429 3.118 1.00 0.00 H new ATOM 0 HZ PHE A 177 -4.026 -11.012 1.566 1.00 0.00 H new ATOM 155 N LEU A 178 -5.609 -3.734 -0.235 1.00 0.00 N ATOM 156 CA LEU A 178 -4.645 -3.013 -1.128 1.00 0.00 C ATOM 157 C LEU A 178 -3.665 -2.227 -0.258 1.00 0.00 C ATOM 158 O LEU A 178 -2.477 -2.214 -0.510 1.00 0.00 O ATOM 159 CB LEU A 178 -5.481 -2.063 -2.002 1.00 0.00 C ATOM 160 CG LEU A 178 -5.819 -2.700 -3.358 1.00 0.00 C ATOM 161 CD1 LEU A 178 -4.538 -3.089 -4.103 1.00 0.00 C ATOM 162 CD2 LEU A 178 -6.687 -3.946 -3.153 1.00 0.00 C ATOM 0 H LEU A 178 -6.579 -3.430 -0.324 1.00 0.00 H new ATOM 0 HA LEU A 178 -4.072 -3.697 -1.755 1.00 0.00 H new ATOM 0 HB2 LEU A 178 -6.402 -1.803 -1.481 1.00 0.00 H new ATOM 0 HB3 LEU A 178 -4.932 -1.135 -2.161 1.00 0.00 H new ATOM 0 HG LEU A 178 -6.368 -1.969 -3.952 1.00 0.00 H new ATOM 0 HD11 LEU A 178 -4.797 -3.539 -5.062 1.00 0.00 H new ATOM 0 HD12 LEU A 178 -3.931 -2.200 -4.272 1.00 0.00 H new ATOM 0 HD13 LEU A 178 -3.974 -3.806 -3.507 1.00 0.00 H new ATOM 0 HD21 LEU A 178 -6.921 -4.390 -4.121 1.00 0.00 H new ATOM 0 HD22 LEU A 178 -6.146 -4.670 -2.543 1.00 0.00 H new ATOM 0 HD23 LEU A 178 -7.612 -3.666 -2.649 1.00 0.00 H new ATOM 174 N LEU A 179 -4.167 -1.591 0.772 1.00 0.00 N ATOM 175 CA LEU A 179 -3.286 -0.810 1.694 1.00 0.00 C ATOM 176 C LEU A 179 -2.464 -1.799 2.529 1.00 0.00 C ATOM 177 O LEU A 179 -1.275 -1.616 2.709 1.00 0.00 O ATOM 178 CB LEU A 179 -4.221 0.026 2.580 1.00 0.00 C ATOM 179 CG LEU A 179 -3.641 1.431 2.769 1.00 0.00 C ATOM 180 CD1 LEU A 179 -4.745 2.384 3.233 1.00 0.00 C ATOM 181 CD2 LEU A 179 -2.529 1.393 3.822 1.00 0.00 C ATOM 0 H LEU A 179 -5.158 -1.580 1.015 1.00 0.00 H new ATOM 0 HA LEU A 179 -2.592 -0.157 1.165 1.00 0.00 H new ATOM 0 HB2 LEU A 179 -5.209 0.089 2.123 1.00 0.00 H new ATOM 0 HB3 LEU A 179 -4.348 -0.458 3.548 1.00 0.00 H new ATOM 0 HG LEU A 179 -3.232 1.780 1.821 1.00 0.00 H new ATOM 0 HD11 LEU A 179 -4.331 3.383 3.367 1.00 0.00 H new ATOM 0 HD12 LEU A 179 -5.536 2.417 2.484 1.00 0.00 H new ATOM 0 HD13 LEU A 179 -5.156 2.032 4.179 1.00 0.00 H new ATOM 0 HD21 LEU A 179 -2.119 2.394 3.954 1.00 0.00 H new ATOM 0 HD22 LEU A 179 -2.937 1.040 4.769 1.00 0.00 H new ATOM 0 HD23 LEU A 179 -1.739 0.718 3.493 1.00 0.00 H new ATOM 193 N ALA A 180 -3.092 -2.848 3.021 1.00 0.00 N ATOM 194 CA ALA A 180 -2.352 -3.868 3.830 1.00 0.00 C ATOM 195 C ALA A 180 -1.260 -4.483 2.944 1.00 0.00 C ATOM 196 O ALA A 180 -0.123 -4.627 3.363 1.00 0.00 O ATOM 197 CB ALA A 180 -3.392 -4.920 4.233 1.00 0.00 C ATOM 0 H ALA A 180 -4.086 -3.038 2.895 1.00 0.00 H new ATOM 0 HA ALA A 180 -1.875 -3.448 4.715 1.00 0.00 H new ATOM 0 HB1 ALA A 180 -2.912 -5.696 4.829 1.00 0.00 H new ATOM 0 HB2 ALA A 180 -4.179 -4.447 4.820 1.00 0.00 H new ATOM 0 HB3 ALA A 180 -3.825 -5.366 3.337 1.00 0.00 H new ATOM 203 N LEU A 181 -1.602 -4.827 1.718 1.00 0.00 N ATOM 204 CA LEU A 181 -0.589 -5.416 0.786 1.00 0.00 C ATOM 205 C LEU A 181 0.461 -4.353 0.435 1.00 0.00 C ATOM 206 O LEU A 181 1.633 -4.667 0.334 1.00 0.00 O ATOM 207 CB LEU A 181 -1.360 -5.861 -0.463 1.00 0.00 C ATOM 208 CG LEU A 181 -0.499 -6.825 -1.288 1.00 0.00 C ATOM 209 CD1 LEU A 181 -0.628 -8.245 -0.730 1.00 0.00 C ATOM 210 CD2 LEU A 181 -0.973 -6.810 -2.744 1.00 0.00 C ATOM 0 H LEU A 181 -2.539 -4.724 1.327 1.00 0.00 H new ATOM 0 HA LEU A 181 -0.064 -6.260 1.232 1.00 0.00 H new ATOM 0 HB2 LEU A 181 -2.291 -6.348 -0.173 1.00 0.00 H new ATOM 0 HB3 LEU A 181 -1.628 -4.993 -1.065 1.00 0.00 H new ATOM 0 HG LEU A 181 0.543 -6.510 -1.235 1.00 0.00 H new ATOM 0 HD11 LEU A 181 -0.014 -8.925 -1.320 1.00 0.00 H new ATOM 0 HD12 LEU A 181 -0.292 -8.260 0.307 1.00 0.00 H new ATOM 0 HD13 LEU A 181 -1.670 -8.562 -0.779 1.00 0.00 H new ATOM 0 HD21 LEU A 181 -0.362 -7.495 -3.333 1.00 0.00 H new ATOM 0 HD22 LEU A 181 -2.016 -7.123 -2.790 1.00 0.00 H new ATOM 0 HD23 LEU A 181 -0.879 -5.802 -3.147 1.00 0.00 H new ATOM 222 N LEU A 182 0.057 -3.106 0.256 1.00 0.00 N ATOM 223 CA LEU A 182 1.047 -2.026 -0.078 1.00 0.00 C ATOM 224 C LEU A 182 2.066 -1.877 1.067 1.00 0.00 C ATOM 225 O LEU A 182 3.234 -1.647 0.824 1.00 0.00 O ATOM 226 CB LEU A 182 0.237 -0.736 -0.261 1.00 0.00 C ATOM 227 CG LEU A 182 1.130 0.360 -0.859 1.00 0.00 C ATOM 228 CD1 LEU A 182 0.349 1.147 -1.915 1.00 0.00 C ATOM 229 CD2 LEU A 182 1.590 1.315 0.248 1.00 0.00 C ATOM 0 H LEU A 182 -0.912 -2.795 0.327 1.00 0.00 H new ATOM 0 HA LEU A 182 1.608 -2.260 -0.983 1.00 0.00 H new ATOM 0 HB2 LEU A 182 -0.615 -0.921 -0.915 1.00 0.00 H new ATOM 0 HB3 LEU A 182 -0.163 -0.408 0.698 1.00 0.00 H new ATOM 0 HG LEU A 182 2.000 -0.105 -1.323 1.00 0.00 H new ATOM 0 HD11 LEU A 182 0.988 1.924 -2.336 1.00 0.00 H new ATOM 0 HD12 LEU A 182 0.028 0.472 -2.708 1.00 0.00 H new ATOM 0 HD13 LEU A 182 -0.525 1.607 -1.454 1.00 0.00 H new ATOM 0 HD21 LEU A 182 2.224 2.091 -0.181 1.00 0.00 H new ATOM 0 HD22 LEU A 182 0.720 1.775 0.717 1.00 0.00 H new ATOM 0 HD23 LEU A 182 2.154 0.759 0.997 1.00 0.00 H new ATOM 241 N SER A 183 1.642 -2.016 2.304 1.00 0.00 N ATOM 242 CA SER A 183 2.601 -1.895 3.453 1.00 0.00 C ATOM 243 C SER A 183 3.603 -3.061 3.415 1.00 0.00 C ATOM 244 O SER A 183 4.756 -2.914 3.777 1.00 0.00 O ATOM 245 CB SER A 183 1.745 -1.954 4.725 1.00 0.00 C ATOM 246 OG SER A 183 2.557 -1.677 5.864 1.00 0.00 O ATOM 0 H SER A 183 0.675 -2.208 2.567 1.00 0.00 H new ATOM 0 HA SER A 183 3.176 -0.970 3.412 1.00 0.00 H new ATOM 0 HB2 SER A 183 0.932 -1.231 4.662 1.00 0.00 H new ATOM 0 HB3 SER A 183 1.289 -2.939 4.823 1.00 0.00 H new ATOM 0 HG SER A 183 2.007 -1.714 6.674 1.00 0.00 H new ATOM 252 N CYS A 184 3.152 -4.209 2.972 1.00 0.00 N ATOM 253 CA CYS A 184 4.034 -5.417 2.883 1.00 0.00 C ATOM 254 C CYS A 184 5.050 -5.268 1.739 1.00 0.00 C ATOM 255 O CYS A 184 6.161 -5.748 1.846 1.00 0.00 O ATOM 256 CB CYS A 184 3.093 -6.597 2.615 1.00 0.00 C ATOM 257 SG CYS A 184 2.199 -7.019 4.132 1.00 0.00 S ATOM 0 H CYS A 184 2.192 -4.363 2.663 1.00 0.00 H new ATOM 0 HA CYS A 184 4.610 -5.559 3.797 1.00 0.00 H new ATOM 0 HB2 CYS A 184 2.387 -6.340 1.825 1.00 0.00 H new ATOM 0 HB3 CYS A 184 3.663 -7.458 2.266 1.00 0.00 H new ATOM 0 HG CYS A 184 1.156 -6.252 4.249 1.00 0.00 H new ATOM 263 N ILE A 185 4.683 -4.614 0.655 1.00 0.00 N ATOM 264 CA ILE A 185 5.638 -4.439 -0.495 1.00 0.00 C ATOM 265 C ILE A 185 6.598 -3.259 -0.259 1.00 0.00 C ATOM 266 O ILE A 185 7.676 -3.220 -0.825 1.00 0.00 O ATOM 267 CB ILE A 185 4.794 -4.223 -1.768 1.00 0.00 C ATOM 268 CG1 ILE A 185 3.893 -2.991 -1.629 1.00 0.00 C ATOM 269 CG2 ILE A 185 3.924 -5.455 -2.040 1.00 0.00 C ATOM 270 CD1 ILE A 185 3.533 -2.444 -3.013 1.00 0.00 C ATOM 0 H ILE A 185 3.764 -4.194 0.517 1.00 0.00 H new ATOM 0 HA ILE A 185 6.264 -5.325 -0.598 1.00 0.00 H new ATOM 0 HB ILE A 185 5.480 -4.065 -2.600 1.00 0.00 H new ATOM 0 HG12 ILE A 185 2.985 -3.254 -1.086 1.00 0.00 H new ATOM 0 HG13 ILE A 185 4.402 -2.223 -1.047 1.00 0.00 H new ATOM 0 HG21 ILE A 185 3.333 -5.291 -2.941 1.00 0.00 H new ATOM 0 HG22 ILE A 185 4.562 -6.328 -2.179 1.00 0.00 H new ATOM 0 HG23 ILE A 185 3.257 -5.624 -1.194 1.00 0.00 H new ATOM 0 HD11 ILE A 185 2.893 -1.569 -2.903 1.00 0.00 H new ATOM 0 HD12 ILE A 185 4.444 -2.163 -3.541 1.00 0.00 H new ATOM 0 HD13 ILE A 185 3.006 -3.210 -3.581 1.00 0.00 H new ATOM 282 N THR A 186 6.223 -2.310 0.566 1.00 0.00 N ATOM 283 CA THR A 186 7.120 -1.135 0.840 1.00 0.00 C ATOM 284 C THR A 186 8.242 -1.525 1.822 1.00 0.00 C ATOM 285 O THR A 186 9.312 -0.947 1.787 1.00 0.00 O ATOM 286 CB THR A 186 6.215 -0.036 1.428 1.00 0.00 C ATOM 287 OG1 THR A 186 5.329 0.442 0.419 1.00 0.00 O ATOM 288 CG2 THR A 186 7.059 1.133 1.954 1.00 0.00 C ATOM 0 H THR A 186 5.333 -2.296 1.064 1.00 0.00 H new ATOM 0 HA THR A 186 7.614 -0.787 -0.067 1.00 0.00 H new ATOM 0 HB THR A 186 5.644 -0.460 2.254 1.00 0.00 H new ATOM 0 HG1 THR A 186 4.536 -0.132 0.382 1.00 0.00 H new ATOM 0 HG21 THR A 186 6.402 1.900 2.366 1.00 0.00 H new ATOM 0 HG22 THR A 186 7.731 0.775 2.733 1.00 0.00 H new ATOM 0 HG23 THR A 186 7.643 1.556 1.137 1.00 0.00 H new ATOM 296 N VAL A 187 8.016 -2.488 2.690 1.00 0.00 N ATOM 297 CA VAL A 187 9.085 -2.900 3.663 1.00 0.00 C ATOM 298 C VAL A 187 10.349 -3.381 2.915 1.00 0.00 C ATOM 299 O VAL A 187 11.419 -2.846 3.155 1.00 0.00 O ATOM 300 CB VAL A 187 8.463 -4.005 4.537 1.00 0.00 C ATOM 301 CG1 VAL A 187 9.551 -4.740 5.327 1.00 0.00 C ATOM 302 CG2 VAL A 187 7.479 -3.372 5.527 1.00 0.00 C ATOM 0 H VAL A 187 7.140 -3.005 2.767 1.00 0.00 H new ATOM 0 HA VAL A 187 9.413 -2.067 4.285 1.00 0.00 H new ATOM 0 HB VAL A 187 7.948 -4.715 3.889 1.00 0.00 H new ATOM 0 HG11 VAL A 187 9.094 -5.517 5.939 1.00 0.00 H new ATOM 0 HG12 VAL A 187 10.260 -5.194 4.634 1.00 0.00 H new ATOM 0 HG13 VAL A 187 10.074 -4.033 5.970 1.00 0.00 H new ATOM 0 HG21 VAL A 187 7.036 -4.151 6.148 1.00 0.00 H new ATOM 0 HG22 VAL A 187 8.008 -2.660 6.160 1.00 0.00 H new ATOM 0 HG23 VAL A 187 6.692 -2.855 4.978 1.00 0.00 H new ATOM 312 N PRO A 188 10.210 -4.357 2.032 1.00 0.00 N ATOM 313 CA PRO A 188 11.391 -4.864 1.269 1.00 0.00 C ATOM 314 C PRO A 188 11.942 -3.791 0.318 1.00 0.00 C ATOM 315 O PRO A 188 13.121 -3.785 0.016 1.00 0.00 O ATOM 316 CB PRO A 188 10.850 -6.080 0.517 1.00 0.00 C ATOM 317 CG PRO A 188 9.385 -5.830 0.403 1.00 0.00 C ATOM 318 CD PRO A 188 8.987 -5.082 1.644 1.00 0.00 C ATOM 0 HA PRO A 188 12.232 -5.123 1.912 1.00 0.00 H new ATOM 0 HB2 PRO A 188 11.313 -6.177 -0.465 1.00 0.00 H new ATOM 0 HB3 PRO A 188 11.054 -7.004 1.058 1.00 0.00 H new ATOM 0 HG2 PRO A 188 9.158 -5.249 -0.491 1.00 0.00 H new ATOM 0 HG3 PRO A 188 8.836 -6.768 0.321 1.00 0.00 H new ATOM 0 HD2 PRO A 188 8.162 -4.397 1.450 1.00 0.00 H new ATOM 0 HD3 PRO A 188 8.659 -5.761 2.431 1.00 0.00 H new ATOM 326 N VAL A 189 11.108 -2.886 -0.141 1.00 0.00 N ATOM 327 CA VAL A 189 11.591 -1.805 -1.059 1.00 0.00 C ATOM 328 C VAL A 189 12.500 -0.843 -0.277 1.00 0.00 C ATOM 329 O VAL A 189 13.461 -0.318 -0.810 1.00 0.00 O ATOM 330 CB VAL A 189 10.325 -1.136 -1.645 1.00 0.00 C ATOM 331 CG1 VAL A 189 10.052 0.244 -1.030 1.00 0.00 C ATOM 332 CG2 VAL A 189 10.498 -0.973 -3.158 1.00 0.00 C ATOM 0 H VAL A 189 10.113 -2.850 0.081 1.00 0.00 H new ATOM 0 HA VAL A 189 12.200 -2.178 -1.882 1.00 0.00 H new ATOM 0 HB VAL A 189 9.478 -1.780 -1.410 1.00 0.00 H new ATOM 0 HG11 VAL A 189 9.153 0.670 -1.476 1.00 0.00 H new ATOM 0 HG12 VAL A 189 9.910 0.141 0.046 1.00 0.00 H new ATOM 0 HG13 VAL A 189 10.899 0.902 -1.223 1.00 0.00 H new ATOM 0 HG21 VAL A 189 9.609 -0.502 -3.577 1.00 0.00 H new ATOM 0 HG22 VAL A 189 11.369 -0.349 -3.360 1.00 0.00 H new ATOM 0 HG23 VAL A 189 10.640 -1.952 -3.616 1.00 0.00 H new ATOM 342 N SER A 190 12.203 -0.632 0.985 1.00 0.00 N ATOM 343 CA SER A 190 13.041 0.274 1.835 1.00 0.00 C ATOM 344 C SER A 190 14.380 -0.410 2.138 1.00 0.00 C ATOM 345 O SER A 190 15.421 0.217 2.140 1.00 0.00 O ATOM 346 CB SER A 190 12.245 0.505 3.123 1.00 0.00 C ATOM 347 OG SER A 190 11.131 1.346 2.844 1.00 0.00 O ATOM 0 H SER A 190 11.408 -1.053 1.466 1.00 0.00 H new ATOM 0 HA SER A 190 13.258 1.220 1.339 1.00 0.00 H new ATOM 0 HB2 SER A 190 11.904 -0.447 3.529 1.00 0.00 H new ATOM 0 HB3 SER A 190 12.881 0.964 3.880 1.00 0.00 H new ATOM 0 HG SER A 190 10.398 0.808 2.479 1.00 0.00 H new ATOM 353 N ALA A 191 14.345 -1.700 2.380 1.00 0.00 N ATOM 354 CA ALA A 191 15.600 -2.469 2.676 1.00 0.00 C ATOM 355 C ALA A 191 16.524 -2.475 1.449 1.00 0.00 C ATOM 356 O ALA A 191 17.729 -2.582 1.578 1.00 0.00 O ATOM 357 CB ALA A 191 15.148 -3.890 3.028 1.00 0.00 C ATOM 0 H ALA A 191 13.492 -2.259 2.385 1.00 0.00 H new ATOM 0 HA ALA A 191 16.165 -2.022 3.494 1.00 0.00 H new ATOM 0 HB1 ALA A 191 16.020 -4.503 3.255 1.00 0.00 H new ATOM 0 HB2 ALA A 191 14.491 -3.858 3.897 1.00 0.00 H new ATOM 0 HB3 ALA A 191 14.611 -4.321 2.183 1.00 0.00 H new ATOM 363 N ALA A 192 15.961 -2.348 0.272 1.00 0.00 N ATOM 364 CA ALA A 192 16.778 -2.327 -0.980 1.00 0.00 C ATOM 365 C ALA A 192 17.378 -0.921 -1.160 1.00 0.00 C ATOM 366 O ALA A 192 18.503 -0.777 -1.596 1.00 0.00 O ATOM 367 CB ALA A 192 15.802 -2.659 -2.113 1.00 0.00 C ATOM 0 H ALA A 192 14.956 -2.257 0.125 1.00 0.00 H new ATOM 0 HA ALA A 192 17.604 -3.038 -0.960 1.00 0.00 H new ATOM 0 HB1 ALA A 192 16.335 -2.661 -3.064 1.00 0.00 H new ATOM 0 HB2 ALA A 192 15.365 -3.642 -1.940 1.00 0.00 H new ATOM 0 HB3 ALA A 192 15.010 -1.910 -2.142 1.00 0.00 H new ATOM 373 N GLN A 193 16.626 0.105 -0.817 1.00 0.00 N ATOM 374 CA GLN A 193 17.125 1.512 -0.950 1.00 0.00 C ATOM 375 C GLN A 193 18.216 1.796 0.096 1.00 0.00 C ATOM 376 O GLN A 193 19.183 2.476 -0.191 1.00 0.00 O ATOM 377 CB GLN A 193 15.906 2.413 -0.711 1.00 0.00 C ATOM 378 CG GLN A 193 15.547 3.157 -2.002 1.00 0.00 C ATOM 379 CD GLN A 193 16.539 4.301 -2.232 1.00 0.00 C ATOM 380 OE1 GLN A 193 17.399 4.211 -3.084 1.00 0.00 O ATOM 381 NE2 GLN A 193 16.461 5.380 -1.501 1.00 0.00 N ATOM 0 H GLN A 193 15.679 0.023 -0.447 1.00 0.00 H new ATOM 0 HA GLN A 193 17.568 1.689 -1.930 1.00 0.00 H new ATOM 0 HB2 GLN A 193 15.059 1.813 -0.379 1.00 0.00 H new ATOM 0 HB3 GLN A 193 16.121 3.128 0.083 1.00 0.00 H new ATOM 0 HG2 GLN A 193 15.568 2.469 -2.847 1.00 0.00 H new ATOM 0 HG3 GLN A 193 14.533 3.550 -1.936 1.00 0.00 H new ATOM 0 HE21 GLN A 193 15.740 5.459 -0.784 1.00 0.00 H new ATOM 0 HE22 GLN A 193 17.121 6.144 -1.647 1.00 0.00 H new ATOM 390 N VAL A 194 18.069 1.278 1.299 1.00 0.00 N ATOM 391 CA VAL A 194 19.103 1.514 2.367 1.00 0.00 C ATOM 392 C VAL A 194 20.387 0.699 2.113 1.00 0.00 C ATOM 393 O VAL A 194 21.384 0.905 2.782 1.00 0.00 O ATOM 394 CB VAL A 194 18.468 1.122 3.717 1.00 0.00 C ATOM 395 CG1 VAL A 194 17.288 2.044 4.033 1.00 0.00 C ATOM 396 CG2 VAL A 194 17.985 -0.334 3.698 1.00 0.00 C ATOM 0 H VAL A 194 17.278 0.702 1.587 1.00 0.00 H new ATOM 0 HA VAL A 194 19.400 2.563 2.366 1.00 0.00 H new ATOM 0 HB VAL A 194 19.231 1.227 4.488 1.00 0.00 H new ATOM 0 HG11 VAL A 194 16.848 1.757 4.988 1.00 0.00 H new ATOM 0 HG12 VAL A 194 17.637 3.075 4.089 1.00 0.00 H new ATOM 0 HG13 VAL A 194 16.538 1.957 3.247 1.00 0.00 H new ATOM 0 HG21 VAL A 194 17.542 -0.583 4.662 1.00 0.00 H new ATOM 0 HG22 VAL A 194 17.240 -0.460 2.913 1.00 0.00 H new ATOM 0 HG23 VAL A 194 18.830 -0.995 3.505 1.00 0.00 H new ATOM 406 N LYS A 195 20.376 -0.210 1.164 1.00 0.00 N ATOM 407 CA LYS A 195 21.593 -1.027 0.868 1.00 0.00 C ATOM 408 C LYS A 195 22.261 -0.533 -0.425 1.00 0.00 C ATOM 409 O LYS A 195 23.396 -0.098 -0.343 1.00 0.00 O ATOM 410 CB LYS A 195 21.092 -2.471 0.722 1.00 0.00 C ATOM 411 CG LYS A 195 21.026 -3.132 2.101 1.00 0.00 C ATOM 412 CD LYS A 195 20.378 -4.514 1.979 1.00 0.00 C ATOM 413 CE LYS A 195 19.924 -4.996 3.363 1.00 0.00 C ATOM 414 NZ LYS A 195 18.449 -4.773 3.403 1.00 0.00 N ATOM 415 OXT LYS A 195 21.633 -0.593 -1.471 1.00 0.00 O ATOM 0 H LYS A 195 19.568 -0.420 0.579 1.00 0.00 H new ATOM 0 HA LYS A 195 22.344 -0.950 1.654 1.00 0.00 H new ATOM 0 HB2 LYS A 195 20.107 -2.480 0.256 1.00 0.00 H new ATOM 0 HB3 LYS A 195 21.759 -3.034 0.069 1.00 0.00 H new ATOM 0 HG2 LYS A 195 22.028 -3.225 2.519 1.00 0.00 H new ATOM 0 HG3 LYS A 195 20.451 -2.509 2.787 1.00 0.00 H new ATOM 0 HD2 LYS A 195 19.525 -4.468 1.302 1.00 0.00 H new ATOM 0 HD3 LYS A 195 21.087 -5.222 1.551 1.00 0.00 H new ATOM 0 HE2 LYS A 195 20.165 -6.049 3.510 1.00 0.00 H new ATOM 0 HE3 LYS A 195 20.426 -4.441 4.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 18.155 -4.567 4.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 18.203 -3.969 2.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 17.960 -5.627 3.067 1.00 0.00 H new TER 429 LYS A 195