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+ -113:sc= 0.0356 (180deg=-0.491) 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 180:sc= 0 USER MOD Single : A 190 SER OG : rot 180:sc= 0 USER MOD Single : A 193 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 195 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -17.298 11.709 -0.913 1.00 0.00 N ATOM 2 CA LYS A 1 -16.366 10.961 -0.008 1.00 0.00 C ATOM 3 C LYS A 1 -15.883 9.662 -0.679 1.00 0.00 C ATOM 4 O LYS A 1 -16.393 9.265 -1.711 1.00 0.00 O ATOM 5 CB LYS A 1 -17.161 10.668 1.278 1.00 0.00 C ATOM 6 CG LYS A 1 -18.267 9.627 1.031 1.00 0.00 C ATOM 7 CD LYS A 1 -17.787 8.240 1.472 1.00 0.00 C ATOM 8 CE LYS A 1 -18.676 7.713 2.606 1.00 0.00 C ATOM 9 NZ LYS A 1 -17.860 6.678 3.307 1.00 0.00 N ATOM 0 H1 LYS A 1 -16.851 12.599 -1.212 1.00 0.00 H new ATOM 0 H2 LYS A 1 -17.509 11.129 -1.750 1.00 0.00 H new ATOM 0 H3 LYS A 1 -18.181 11.918 -0.406 1.00 0.00 H new ATOM 0 HA LYS A 1 -15.471 11.542 0.214 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -16.484 10.305 2.051 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -17.605 11.591 1.651 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -19.167 9.902 1.582 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -18.533 9.610 -0.026 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -17.814 7.551 0.628 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -16.751 8.294 1.806 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -18.960 8.516 3.287 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -19.599 7.286 2.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -18.409 6.277 4.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -17.610 5.922 2.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -16.991 7.113 3.678 1.00 0.00 H new ATOM 22 N LYS A 2 -14.909 9.001 -0.093 1.00 0.00 N ATOM 23 CA LYS A 2 -14.388 7.726 -0.686 1.00 0.00 C ATOM 24 C LYS A 2 -15.069 6.515 -0.032 1.00 0.00 C ATOM 25 O LYS A 2 -15.113 6.396 1.181 1.00 0.00 O ATOM 26 CB LYS A 2 -12.881 7.714 -0.404 1.00 0.00 C ATOM 27 CG LYS A 2 -12.140 8.506 -1.489 1.00 0.00 C ATOM 28 CD LYS A 2 -10.788 8.986 -0.950 1.00 0.00 C ATOM 29 CE LYS A 2 -9.747 7.865 -1.076 1.00 0.00 C ATOM 30 NZ LYS A 2 -8.590 8.297 -0.236 1.00 0.00 N ATOM 0 H LYS A 2 -14.452 9.291 0.772 1.00 0.00 H new ATOM 0 HA LYS A 2 -14.592 7.669 -1.755 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -12.682 8.149 0.576 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -12.515 6.687 -0.377 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -11.990 7.881 -2.369 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -12.740 9.360 -1.803 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.457 9.865 -1.503 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -10.888 9.285 0.093 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -10.151 6.914 -0.728 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -9.447 7.723 -2.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.842 7.575 -0.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -8.220 9.201 -0.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -8.902 8.416 0.749 1.00 0.00 H new ATOM 44 N GLY A 171 -15.599 5.622 -0.835 1.00 0.00 N ATOM 45 CA GLY A 171 -16.282 4.405 -0.298 1.00 0.00 C ATOM 46 C GLY A 171 -16.088 3.251 -1.284 1.00 0.00 C ATOM 47 O GLY A 171 -17.019 2.838 -1.951 1.00 0.00 O ATOM 0 H GLY A 171 -15.586 5.688 -1.853 1.00 0.00 H new ATOM 0 HA2 GLY A 171 -15.871 4.141 0.676 1.00 0.00 H new ATOM 0 HA3 GLY A 171 -17.344 4.602 -0.153 1.00 0.00 H new ATOM 51 N PHE A 172 -14.883 2.740 -1.381 1.00 0.00 N ATOM 52 CA PHE A 172 -14.603 1.615 -2.328 1.00 0.00 C ATOM 53 C PHE A 172 -14.067 0.399 -1.555 1.00 0.00 C ATOM 54 O PHE A 172 -13.120 0.531 -0.799 1.00 0.00 O ATOM 55 CB PHE A 172 -13.541 2.145 -3.306 1.00 0.00 C ATOM 56 CG PHE A 172 -13.988 3.457 -3.919 1.00 0.00 C ATOM 57 CD1 PHE A 172 -15.025 3.481 -4.860 1.00 0.00 C ATOM 58 CD2 PHE A 172 -13.361 4.652 -3.542 1.00 0.00 C ATOM 59 CE1 PHE A 172 -15.434 4.697 -5.421 1.00 0.00 C ATOM 60 CE2 PHE A 172 -13.770 5.867 -4.103 1.00 0.00 C ATOM 61 CZ PHE A 172 -14.806 5.889 -5.043 1.00 0.00 C ATOM 0 H PHE A 172 -14.077 3.056 -0.841 1.00 0.00 H new ATOM 0 HA PHE A 172 -15.501 1.293 -2.855 1.00 0.00 H new ATOM 0 HB2 PHE A 172 -12.595 2.285 -2.783 1.00 0.00 H new ATOM 0 HB3 PHE A 172 -13.365 1.411 -4.093 1.00 0.00 H new ATOM 0 HD1 PHE A 172 -15.509 2.561 -5.153 1.00 0.00 H new ATOM 0 HD2 PHE A 172 -12.561 4.635 -2.817 1.00 0.00 H new ATOM 0 HE1 PHE A 172 -16.235 4.715 -6.146 1.00 0.00 H new ATOM 0 HE2 PHE A 172 -13.286 6.787 -3.811 1.00 0.00 H new ATOM 0 HZ PHE A 172 -15.121 6.826 -5.477 1.00 0.00 H new ATOM 71 N PRO A 173 -14.683 -0.746 -1.767 1.00 0.00 N ATOM 72 CA PRO A 173 -14.247 -1.991 -1.073 1.00 0.00 C ATOM 73 C PRO A 173 -12.950 -2.537 -1.689 1.00 0.00 C ATOM 74 O PRO A 173 -12.431 -1.996 -2.650 1.00 0.00 O ATOM 75 CB PRO A 173 -15.416 -2.952 -1.289 1.00 0.00 C ATOM 76 CG PRO A 173 -16.094 -2.473 -2.531 1.00 0.00 C ATOM 77 CD PRO A 173 -15.830 -0.997 -2.655 1.00 0.00 C ATOM 0 HA PRO A 173 -14.024 -1.835 -0.017 1.00 0.00 H new ATOM 0 HB2 PRO A 173 -15.066 -3.978 -1.402 1.00 0.00 H new ATOM 0 HB3 PRO A 173 -16.098 -2.940 -0.439 1.00 0.00 H new ATOM 0 HG2 PRO A 173 -15.714 -3.004 -3.404 1.00 0.00 H new ATOM 0 HG3 PRO A 173 -17.165 -2.667 -2.481 1.00 0.00 H new ATOM 0 HD2 PRO A 173 -15.602 -0.721 -3.684 1.00 0.00 H new ATOM 0 HD3 PRO A 173 -16.699 -0.413 -2.354 1.00 0.00 H new ATOM 85 N PHE A 174 -12.427 -3.606 -1.124 1.00 0.00 N ATOM 86 CA PHE A 174 -11.155 -4.236 -1.622 1.00 0.00 C ATOM 87 C PHE A 174 -9.944 -3.288 -1.482 1.00 0.00 C ATOM 88 O PHE A 174 -8.875 -3.585 -1.981 1.00 0.00 O ATOM 89 CB PHE A 174 -11.402 -4.614 -3.092 1.00 0.00 C ATOM 90 CG PHE A 174 -10.638 -5.875 -3.435 1.00 0.00 C ATOM 91 CD1 PHE A 174 -11.069 -7.113 -2.941 1.00 0.00 C ATOM 92 CD2 PHE A 174 -9.501 -5.806 -4.249 1.00 0.00 C ATOM 93 CE1 PHE A 174 -10.363 -8.279 -3.258 1.00 0.00 C ATOM 94 CE2 PHE A 174 -8.795 -6.973 -4.566 1.00 0.00 C ATOM 95 CZ PHE A 174 -9.225 -8.209 -4.072 1.00 0.00 C ATOM 0 H PHE A 174 -12.839 -4.079 -0.320 1.00 0.00 H new ATOM 0 HA PHE A 174 -10.907 -5.114 -1.026 1.00 0.00 H new ATOM 0 HB2 PHE A 174 -12.468 -4.766 -3.263 1.00 0.00 H new ATOM 0 HB3 PHE A 174 -11.087 -3.799 -3.744 1.00 0.00 H new ATOM 0 HD1 PHE A 174 -11.947 -7.168 -2.315 1.00 0.00 H new ATOM 0 HD2 PHE A 174 -9.168 -4.853 -4.632 1.00 0.00 H new ATOM 0 HE1 PHE A 174 -10.695 -9.233 -2.875 1.00 0.00 H new ATOM 0 HE2 PHE A 174 -7.917 -6.919 -5.193 1.00 0.00 H new ATOM 0 HZ PHE A 174 -8.680 -9.109 -4.318 1.00 0.00 H new ATOM 105 N SER A 175 -10.084 -2.168 -0.804 1.00 0.00 N ATOM 106 CA SER A 175 -8.932 -1.229 -0.634 1.00 0.00 C ATOM 107 C SER A 175 -8.184 -1.551 0.663 1.00 0.00 C ATOM 108 O SER A 175 -6.997 -1.302 0.775 1.00 0.00 O ATOM 109 CB SER A 175 -9.521 0.183 -0.585 1.00 0.00 C ATOM 110 OG SER A 175 -8.544 1.118 -1.037 1.00 0.00 O ATOM 0 H SER A 175 -10.952 -1.867 -0.361 1.00 0.00 H new ATOM 0 HA SER A 175 -8.219 -1.319 -1.453 1.00 0.00 H new ATOM 0 HB2 SER A 175 -10.412 0.240 -1.211 1.00 0.00 H new ATOM 0 HB3 SER A 175 -9.830 0.425 0.432 1.00 0.00 H new ATOM 0 HG SER A 175 -8.919 2.023 -1.008 1.00 0.00 H new ATOM 116 N ILE A 176 -8.874 -2.108 1.634 1.00 0.00 N ATOM 117 CA ILE A 176 -8.216 -2.464 2.932 1.00 0.00 C ATOM 118 C ILE A 176 -7.102 -3.496 2.680 1.00 0.00 C ATOM 119 O ILE A 176 -6.032 -3.396 3.247 1.00 0.00 O ATOM 120 CB ILE A 176 -9.336 -3.003 3.849 1.00 0.00 C ATOM 121 CG1 ILE A 176 -8.792 -3.189 5.272 1.00 0.00 C ATOM 122 CG2 ILE A 176 -9.886 -4.342 3.342 1.00 0.00 C ATOM 123 CD1 ILE A 176 -8.771 -1.842 6.000 1.00 0.00 C ATOM 0 H ILE A 176 -9.868 -2.331 1.581 1.00 0.00 H new ATOM 0 HA ILE A 176 -7.735 -1.610 3.409 1.00 0.00 H new ATOM 0 HB ILE A 176 -10.148 -2.276 3.846 1.00 0.00 H new ATOM 0 HG12 ILE A 176 -9.413 -3.898 5.819 1.00 0.00 H new ATOM 0 HG13 ILE A 176 -7.787 -3.608 5.235 1.00 0.00 H new ATOM 0 HG21 ILE A 176 -10.672 -4.690 4.012 1.00 0.00 H new ATOM 0 HG22 ILE A 176 -10.295 -4.211 2.340 1.00 0.00 H new ATOM 0 HG23 ILE A 176 -9.082 -5.078 3.312 1.00 0.00 H new ATOM 0 HD11 ILE A 176 -8.384 -1.980 7.010 1.00 0.00 H new ATOM 0 HD12 ILE A 176 -8.131 -1.146 5.458 1.00 0.00 H new ATOM 0 HD13 ILE A 176 -9.783 -1.440 6.051 1.00 0.00 H new ATOM 135 N PHE A 177 -7.337 -4.466 1.820 1.00 0.00 N ATOM 136 CA PHE A 177 -6.291 -5.489 1.511 1.00 0.00 C ATOM 137 C PHE A 177 -5.238 -4.854 0.590 1.00 0.00 C ATOM 138 O PHE A 177 -4.079 -5.210 0.637 1.00 0.00 O ATOM 139 CB PHE A 177 -7.016 -6.640 0.802 1.00 0.00 C ATOM 140 CG PHE A 177 -6.226 -7.917 0.975 1.00 0.00 C ATOM 141 CD1 PHE A 177 -5.227 -8.254 0.054 1.00 0.00 C ATOM 142 CD2 PHE A 177 -6.493 -8.766 2.058 1.00 0.00 C ATOM 143 CE1 PHE A 177 -4.496 -9.436 0.213 1.00 0.00 C ATOM 144 CE2 PHE A 177 -5.760 -9.947 2.217 1.00 0.00 C ATOM 145 CZ PHE A 177 -4.762 -10.283 1.296 1.00 0.00 C ATOM 0 H PHE A 177 -8.216 -4.589 1.318 1.00 0.00 H new ATOM 0 HA PHE A 177 -5.782 -5.852 2.404 1.00 0.00 H new ATOM 0 HB2 PHE A 177 -8.018 -6.761 1.214 1.00 0.00 H new ATOM 0 HB3 PHE A 177 -7.132 -6.413 -0.258 1.00 0.00 H new ATOM 0 HD1 PHE A 177 -5.020 -7.600 -0.781 1.00 0.00 H new ATOM 0 HD2 PHE A 177 -7.264 -8.509 2.769 1.00 0.00 H new ATOM 0 HE1 PHE A 177 -3.727 -9.695 -0.499 1.00 0.00 H new ATOM 0 HE2 PHE A 177 -5.965 -10.600 3.052 1.00 0.00 H new ATOM 0 HZ PHE A 177 -4.197 -11.195 1.420 1.00 0.00 H new ATOM 155 N LEU A 178 -5.646 -3.907 -0.230 1.00 0.00 N ATOM 156 CA LEU A 178 -4.700 -3.210 -1.156 1.00 0.00 C ATOM 157 C LEU A 178 -3.729 -2.386 -0.312 1.00 0.00 C ATOM 158 O LEU A 178 -2.536 -2.402 -0.534 1.00 0.00 O ATOM 159 CB LEU A 178 -5.572 -2.299 -2.038 1.00 0.00 C ATOM 160 CG LEU A 178 -5.813 -2.926 -3.419 1.00 0.00 C ATOM 161 CD1 LEU A 178 -4.513 -2.922 -4.223 1.00 0.00 C ATOM 162 CD2 LEU A 178 -6.322 -4.368 -3.280 1.00 0.00 C ATOM 0 H LEU A 178 -6.612 -3.586 -0.294 1.00 0.00 H new ATOM 0 HA LEU A 178 -4.119 -3.896 -1.773 1.00 0.00 H new ATOM 0 HB2 LEU A 178 -6.528 -2.119 -1.546 1.00 0.00 H new ATOM 0 HB3 LEU A 178 -5.087 -1.330 -2.156 1.00 0.00 H new ATOM 0 HG LEU A 178 -6.569 -2.336 -3.937 1.00 0.00 H new ATOM 0 HD11 LEU A 178 -4.689 -3.368 -5.202 1.00 0.00 H new ATOM 0 HD12 LEU A 178 -4.166 -1.896 -4.349 1.00 0.00 H new ATOM 0 HD13 LEU A 178 -3.755 -3.499 -3.693 1.00 0.00 H new ATOM 0 HD21 LEU A 178 -6.486 -4.793 -4.270 1.00 0.00 H new ATOM 0 HD22 LEU A 178 -5.582 -4.965 -2.747 1.00 0.00 H new ATOM 0 HD23 LEU A 178 -7.260 -4.371 -2.724 1.00 0.00 H new ATOM 174 N LEU A 179 -4.252 -1.684 0.664 1.00 0.00 N ATOM 175 CA LEU A 179 -3.396 -0.855 1.568 1.00 0.00 C ATOM 176 C LEU A 179 -2.561 -1.801 2.440 1.00 0.00 C ATOM 177 O LEU A 179 -1.381 -1.578 2.631 1.00 0.00 O ATOM 178 CB LEU A 179 -4.366 -0.017 2.412 1.00 0.00 C ATOM 179 CG LEU A 179 -3.592 1.040 3.211 1.00 0.00 C ATOM 180 CD1 LEU A 179 -3.258 2.237 2.315 1.00 0.00 C ATOM 181 CD2 LEU A 179 -4.453 1.511 4.387 1.00 0.00 C ATOM 0 H LEU A 179 -5.249 -1.650 0.875 1.00 0.00 H new ATOM 0 HA LEU A 179 -2.707 -0.203 1.031 1.00 0.00 H new ATOM 0 HB2 LEU A 179 -5.097 0.468 1.765 1.00 0.00 H new ATOM 0 HB3 LEU A 179 -4.921 -0.664 3.092 1.00 0.00 H new ATOM 0 HG LEU A 179 -2.664 0.603 3.580 1.00 0.00 H new ATOM 0 HD11 LEU A 179 -2.709 2.981 2.892 1.00 0.00 H new ATOM 0 HD12 LEU A 179 -2.646 1.904 1.476 1.00 0.00 H new ATOM 0 HD13 LEU A 179 -4.181 2.678 1.939 1.00 0.00 H new ATOM 0 HD21 LEU A 179 -3.908 2.262 4.959 1.00 0.00 H new ATOM 0 HD22 LEU A 179 -5.379 1.944 4.009 1.00 0.00 H new ATOM 0 HD23 LEU A 179 -4.685 0.663 5.031 1.00 0.00 H new ATOM 193 N ALA A 180 -3.163 -2.861 2.949 1.00 0.00 N ATOM 194 CA ALA A 180 -2.400 -3.838 3.789 1.00 0.00 C ATOM 195 C ALA A 180 -1.283 -4.427 2.920 1.00 0.00 C ATOM 196 O ALA A 180 -0.142 -4.507 3.339 1.00 0.00 O ATOM 197 CB ALA A 180 -3.400 -4.923 4.206 1.00 0.00 C ATOM 0 H ALA A 180 -4.149 -3.086 2.816 1.00 0.00 H new ATOM 0 HA ALA A 180 -1.953 -3.384 4.673 1.00 0.00 H new ATOM 0 HB1 ALA A 180 -2.895 -5.666 4.824 1.00 0.00 H new ATOM 0 HB2 ALA A 180 -4.212 -4.470 4.775 1.00 0.00 H new ATOM 0 HB3 ALA A 180 -3.805 -5.406 3.317 1.00 0.00 H new ATOM 203 N LEU A 181 -1.616 -4.816 1.701 1.00 0.00 N ATOM 204 CA LEU A 181 -0.586 -5.380 0.770 1.00 0.00 C ATOM 205 C LEU A 181 0.443 -4.283 0.456 1.00 0.00 C ATOM 206 O LEU A 181 1.625 -4.554 0.369 1.00 0.00 O ATOM 207 CB LEU A 181 -1.342 -5.801 -0.497 1.00 0.00 C ATOM 208 CG LEU A 181 -0.397 -6.537 -1.457 1.00 0.00 C ATOM 209 CD1 LEU A 181 -1.031 -7.860 -1.894 1.00 0.00 C ATOM 210 CD2 LEU A 181 -0.139 -5.670 -2.694 1.00 0.00 C ATOM 0 H LEU A 181 -2.559 -4.764 1.317 1.00 0.00 H new ATOM 0 HA LEU A 181 -0.054 -6.231 1.196 1.00 0.00 H new ATOM 0 HB2 LEU A 181 -2.179 -6.447 -0.232 1.00 0.00 H new ATOM 0 HB3 LEU A 181 -1.760 -4.923 -0.989 1.00 0.00 H new ATOM 0 HG LEU A 181 0.545 -6.735 -0.946 1.00 0.00 H new ATOM 0 HD11 LEU A 181 -0.357 -8.379 -2.575 1.00 0.00 H new ATOM 0 HD12 LEU A 181 -1.213 -8.483 -1.018 1.00 0.00 H new ATOM 0 HD13 LEU A 181 -1.976 -7.661 -2.400 1.00 0.00 H new ATOM 0 HD21 LEU A 181 0.532 -6.196 -3.373 1.00 0.00 H new ATOM 0 HD22 LEU A 181 -1.083 -5.469 -3.200 1.00 0.00 H new ATOM 0 HD23 LEU A 181 0.318 -4.728 -2.389 1.00 0.00 H new ATOM 222 N LEU A 182 -0.007 -3.051 0.298 1.00 0.00 N ATOM 223 CA LEU A 182 0.928 -1.914 0.001 1.00 0.00 C ATOM 224 C LEU A 182 1.970 -1.788 1.125 1.00 0.00 C ATOM 225 O LEU A 182 3.128 -1.528 0.864 1.00 0.00 O ATOM 226 CB LEU A 182 0.048 -0.654 -0.070 1.00 0.00 C ATOM 227 CG LEU A 182 0.125 -0.001 -1.456 1.00 0.00 C ATOM 228 CD1 LEU A 182 1.533 0.547 -1.703 1.00 0.00 C ATOM 229 CD2 LEU A 182 -0.228 -1.022 -2.547 1.00 0.00 C ATOM 0 H LEU A 182 -0.990 -2.787 0.363 1.00 0.00 H new ATOM 0 HA LEU A 182 1.474 -2.066 -0.930 1.00 0.00 H new ATOM 0 HB2 LEU A 182 -0.986 -0.916 0.154 1.00 0.00 H new ATOM 0 HB3 LEU A 182 0.368 0.060 0.689 1.00 0.00 H new ATOM 0 HG LEU A 182 -0.591 0.820 -1.491 1.00 0.00 H new ATOM 0 HD11 LEU A 182 1.576 1.008 -2.690 1.00 0.00 H new ATOM 0 HD12 LEU A 182 1.772 1.292 -0.944 1.00 0.00 H new ATOM 0 HD13 LEU A 182 2.255 -0.268 -1.652 1.00 0.00 H new ATOM 0 HD21 LEU A 182 -0.169 -0.544 -3.525 1.00 0.00 H new ATOM 0 HD22 LEU A 182 0.474 -1.855 -2.507 1.00 0.00 H new ATOM 0 HD23 LEU A 182 -1.240 -1.393 -2.385 1.00 0.00 H new ATOM 241 N SER A 183 1.570 -1.983 2.363 1.00 0.00 N ATOM 242 CA SER A 183 2.540 -1.889 3.503 1.00 0.00 C ATOM 243 C SER A 183 3.545 -3.047 3.425 1.00 0.00 C ATOM 244 O SER A 183 4.706 -2.899 3.754 1.00 0.00 O ATOM 245 CB SER A 183 1.699 -1.983 4.780 1.00 0.00 C ATOM 246 OG SER A 183 2.454 -1.473 5.872 1.00 0.00 O ATOM 0 H SER A 183 0.611 -2.204 2.632 1.00 0.00 H new ATOM 0 HA SER A 183 3.112 -0.961 3.479 1.00 0.00 H new ATOM 0 HB2 SER A 183 0.775 -1.417 4.664 1.00 0.00 H new ATOM 0 HB3 SER A 183 1.417 -3.019 4.969 1.00 0.00 H new ATOM 0 HG SER A 183 1.921 -1.529 6.692 1.00 0.00 H new ATOM 252 N CYS A 184 3.092 -4.192 2.980 1.00 0.00 N ATOM 253 CA CYS A 184 3.987 -5.386 2.854 1.00 0.00 C ATOM 254 C CYS A 184 4.912 -5.234 1.636 1.00 0.00 C ATOM 255 O CYS A 184 6.041 -5.680 1.664 1.00 0.00 O ATOM 256 CB CYS A 184 3.049 -6.584 2.675 1.00 0.00 C ATOM 257 SG CYS A 184 3.841 -8.076 3.328 1.00 0.00 S ATOM 0 H CYS A 184 2.126 -4.353 2.694 1.00 0.00 H new ATOM 0 HA CYS A 184 4.630 -5.507 3.726 1.00 0.00 H new ATOM 0 HB2 CYS A 184 2.108 -6.403 3.194 1.00 0.00 H new ATOM 0 HB3 CYS A 184 2.811 -6.718 1.620 1.00 0.00 H new ATOM 0 HG CYS A 184 3.044 -9.092 3.178 1.00 0.00 H new ATOM 263 N ILE A 185 4.443 -4.612 0.573 1.00 0.00 N ATOM 264 CA ILE A 185 5.298 -4.431 -0.651 1.00 0.00 C ATOM 265 C ILE A 185 6.123 -3.131 -0.606 1.00 0.00 C ATOM 266 O ILE A 185 6.964 -2.914 -1.459 1.00 0.00 O ATOM 267 CB ILE A 185 4.360 -4.440 -1.876 1.00 0.00 C ATOM 268 CG1 ILE A 185 3.337 -3.296 -1.806 1.00 0.00 C ATOM 269 CG2 ILE A 185 3.618 -5.776 -1.962 1.00 0.00 C ATOM 270 CD1 ILE A 185 3.852 -2.079 -2.579 1.00 0.00 C ATOM 0 H ILE A 185 3.503 -4.222 0.501 1.00 0.00 H new ATOM 0 HA ILE A 185 6.023 -5.243 -0.707 1.00 0.00 H new ATOM 0 HB ILE A 185 4.976 -4.301 -2.765 1.00 0.00 H new ATOM 0 HG12 ILE A 185 2.384 -3.624 -2.222 1.00 0.00 H new ATOM 0 HG13 ILE A 185 3.154 -3.025 -0.766 1.00 0.00 H new ATOM 0 HG21 ILE A 185 2.959 -5.771 -2.830 1.00 0.00 H new ATOM 0 HG22 ILE A 185 4.339 -6.587 -2.059 1.00 0.00 H new ATOM 0 HG23 ILE A 185 3.026 -5.922 -1.058 1.00 0.00 H new ATOM 0 HD11 ILE A 185 3.118 -1.275 -2.522 1.00 0.00 H new ATOM 0 HD12 ILE A 185 4.793 -1.743 -2.144 1.00 0.00 H new ATOM 0 HD13 ILE A 185 4.012 -2.351 -3.622 1.00 0.00 H new ATOM 282 N THR A 186 5.901 -2.273 0.364 1.00 0.00 N ATOM 283 CA THR A 186 6.682 -0.995 0.446 1.00 0.00 C ATOM 284 C THR A 186 7.887 -1.131 1.396 1.00 0.00 C ATOM 285 O THR A 186 8.856 -0.413 1.255 1.00 0.00 O ATOM 286 CB THR A 186 5.692 0.084 0.925 1.00 0.00 C ATOM 287 OG1 THR A 186 6.233 1.367 0.642 1.00 0.00 O ATOM 288 CG2 THR A 186 5.421 -0.025 2.431 1.00 0.00 C ATOM 0 H THR A 186 5.211 -2.403 1.104 1.00 0.00 H new ATOM 0 HA THR A 186 7.105 -0.729 -0.523 1.00 0.00 H new ATOM 0 HB THR A 186 4.748 -0.063 0.399 1.00 0.00 H new ATOM 0 HG1 THR A 186 5.608 2.059 0.943 1.00 0.00 H new ATOM 0 HG21 THR A 186 4.718 0.752 2.731 1.00 0.00 H new ATOM 0 HG22 THR A 186 4.997 -1.004 2.654 1.00 0.00 H new ATOM 0 HG23 THR A 186 6.355 0.099 2.979 1.00 0.00 H new ATOM 296 N VAL A 187 7.847 -2.034 2.352 1.00 0.00 N ATOM 297 CA VAL A 187 9.008 -2.190 3.291 1.00 0.00 C ATOM 298 C VAL A 187 10.229 -2.869 2.624 1.00 0.00 C ATOM 299 O VAL A 187 11.343 -2.535 2.991 1.00 0.00 O ATOM 300 CB VAL A 187 8.519 -2.977 4.529 1.00 0.00 C ATOM 301 CG1 VAL A 187 7.403 -2.201 5.234 1.00 0.00 C ATOM 302 CG2 VAL A 187 7.990 -4.368 4.154 1.00 0.00 C ATOM 0 H VAL A 187 7.065 -2.666 2.522 1.00 0.00 H new ATOM 0 HA VAL A 187 9.360 -1.203 3.590 1.00 0.00 H new ATOM 0 HB VAL A 187 9.376 -3.101 5.191 1.00 0.00 H new ATOM 0 HG11 VAL A 187 7.064 -2.762 6.105 1.00 0.00 H new ATOM 0 HG12 VAL A 187 7.781 -1.229 5.553 1.00 0.00 H new ATOM 0 HG13 VAL A 187 6.569 -2.058 4.547 1.00 0.00 H new ATOM 0 HG21 VAL A 187 7.657 -4.885 5.054 1.00 0.00 H new ATOM 0 HG22 VAL A 187 7.153 -4.265 3.464 1.00 0.00 H new ATOM 0 HG23 VAL A 187 8.784 -4.943 3.677 1.00 0.00 H new ATOM 312 N PRO A 188 10.038 -3.787 1.679 1.00 0.00 N ATOM 313 CA PRO A 188 11.210 -4.444 1.029 1.00 0.00 C ATOM 314 C PRO A 188 11.883 -3.517 0.005 1.00 0.00 C ATOM 315 O PRO A 188 13.078 -3.605 -0.220 1.00 0.00 O ATOM 316 CB PRO A 188 10.618 -5.676 0.352 1.00 0.00 C ATOM 317 CG PRO A 188 9.183 -5.346 0.110 1.00 0.00 C ATOM 318 CD PRO A 188 8.775 -4.305 1.118 1.00 0.00 C ATOM 0 HA PRO A 188 11.992 -4.695 1.746 1.00 0.00 H new ATOM 0 HB2 PRO A 188 11.133 -5.896 -0.583 1.00 0.00 H new ATOM 0 HB3 PRO A 188 10.717 -6.558 0.985 1.00 0.00 H new ATOM 0 HG2 PRO A 188 9.043 -4.972 -0.904 1.00 0.00 H new ATOM 0 HG3 PRO A 188 8.564 -6.238 0.209 1.00 0.00 H new ATOM 0 HD2 PRO A 188 8.198 -3.508 0.649 1.00 0.00 H new ATOM 0 HD3 PRO A 188 8.147 -4.737 1.897 1.00 0.00 H new ATOM 326 N VAL A 189 11.125 -2.636 -0.608 1.00 0.00 N ATOM 327 CA VAL A 189 11.701 -1.693 -1.620 1.00 0.00 C ATOM 328 C VAL A 189 12.747 -0.773 -0.968 1.00 0.00 C ATOM 329 O VAL A 189 13.691 -0.355 -1.614 1.00 0.00 O ATOM 330 CB VAL A 189 10.501 -0.927 -2.219 1.00 0.00 C ATOM 331 CG1 VAL A 189 10.151 0.320 -1.398 1.00 0.00 C ATOM 332 CG2 VAL A 189 10.836 -0.506 -3.653 1.00 0.00 C ATOM 0 H VAL A 189 10.123 -2.530 -0.448 1.00 0.00 H new ATOM 0 HA VAL A 189 12.238 -2.212 -2.414 1.00 0.00 H new ATOM 0 HB VAL A 189 9.638 -1.593 -2.204 1.00 0.00 H new ATOM 0 HG11 VAL A 189 9.302 0.829 -1.854 1.00 0.00 H new ATOM 0 HG12 VAL A 189 9.894 0.025 -0.381 1.00 0.00 H new ATOM 0 HG13 VAL A 189 11.008 0.993 -1.375 1.00 0.00 H new ATOM 0 HG21 VAL A 189 9.992 0.035 -4.080 1.00 0.00 H new ATOM 0 HG22 VAL A 189 11.715 0.139 -3.647 1.00 0.00 H new ATOM 0 HG23 VAL A 189 11.040 -1.392 -4.254 1.00 0.00 H new ATOM 342 N SER A 190 12.594 -0.473 0.301 1.00 0.00 N ATOM 343 CA SER A 190 13.584 0.404 1.008 1.00 0.00 C ATOM 344 C SER A 190 14.922 -0.335 1.124 1.00 0.00 C ATOM 345 O SER A 190 15.982 0.255 1.020 1.00 0.00 O ATOM 346 CB SER A 190 12.995 0.684 2.395 1.00 0.00 C ATOM 347 OG SER A 190 11.695 1.248 2.257 1.00 0.00 O ATOM 0 H SER A 190 11.821 -0.800 0.881 1.00 0.00 H new ATOM 0 HA SER A 190 13.765 1.335 0.472 1.00 0.00 H new ATOM 0 HB2 SER A 190 12.942 -0.239 2.972 1.00 0.00 H new ATOM 0 HB3 SER A 190 13.642 1.367 2.945 1.00 0.00 H new ATOM 0 HG SER A 190 11.319 1.425 3.145 1.00 0.00 H new ATOM 353 N ALA A 191 14.861 -1.627 1.330 1.00 0.00 N ATOM 354 CA ALA A 191 16.097 -2.461 1.449 1.00 0.00 C ATOM 355 C ALA A 191 16.763 -2.675 0.077 1.00 0.00 C ATOM 356 O ALA A 191 17.894 -3.112 0.009 1.00 0.00 O ATOM 357 CB ALA A 191 15.632 -3.797 2.040 1.00 0.00 C ATOM 0 H ALA A 191 13.989 -2.149 1.422 1.00 0.00 H new ATOM 0 HA ALA A 191 16.845 -1.975 2.076 1.00 0.00 H new ATOM 0 HB1 ALA A 191 16.488 -4.461 2.156 1.00 0.00 H new ATOM 0 HB2 ALA A 191 15.173 -3.624 3.013 1.00 0.00 H new ATOM 0 HB3 ALA A 191 14.904 -4.257 1.372 1.00 0.00 H new ATOM 363 N ALA A 192 16.081 -2.374 -1.004 1.00 0.00 N ATOM 364 CA ALA A 192 16.669 -2.559 -2.371 1.00 0.00 C ATOM 365 C ALA A 192 17.766 -1.517 -2.643 1.00 0.00 C ATOM 366 O ALA A 192 18.826 -1.854 -3.137 1.00 0.00 O ATOM 367 CB ALA A 192 15.506 -2.379 -3.351 1.00 0.00 C ATOM 0 H ALA A 192 15.131 -2.004 -0.997 1.00 0.00 H new ATOM 0 HA ALA A 192 17.136 -3.539 -2.472 1.00 0.00 H new ATOM 0 HB1 ALA A 192 15.868 -2.502 -4.372 1.00 0.00 H new ATOM 0 HB2 ALA A 192 14.738 -3.125 -3.146 1.00 0.00 H new ATOM 0 HB3 ALA A 192 15.083 -1.381 -3.234 1.00 0.00 H new ATOM 373 N GLN A 193 17.517 -0.265 -2.329 1.00 0.00 N ATOM 374 CA GLN A 193 18.543 0.805 -2.571 1.00 0.00 C ATOM 375 C GLN A 193 19.714 0.702 -1.578 1.00 0.00 C ATOM 376 O GLN A 193 20.829 1.065 -1.908 1.00 0.00 O ATOM 377 CB GLN A 193 17.807 2.138 -2.400 1.00 0.00 C ATOM 378 CG GLN A 193 16.856 2.356 -3.581 1.00 0.00 C ATOM 379 CD GLN A 193 16.323 3.792 -3.558 1.00 0.00 C ATOM 380 OE1 GLN A 193 15.286 4.056 -2.984 1.00 0.00 O ATOM 381 NE2 GLN A 193 16.988 4.740 -4.161 1.00 0.00 N ATOM 0 H GLN A 193 16.645 0.063 -1.914 1.00 0.00 H new ATOM 0 HA GLN A 193 18.979 0.707 -3.565 1.00 0.00 H new ATOM 0 HB2 GLN A 193 17.247 2.138 -1.465 1.00 0.00 H new ATOM 0 HB3 GLN A 193 18.525 2.956 -2.342 1.00 0.00 H new ATOM 0 HG2 GLN A 193 17.377 2.166 -4.519 1.00 0.00 H new ATOM 0 HG3 GLN A 193 16.028 1.650 -3.528 1.00 0.00 H new ATOM 0 HE21 GLN A 193 17.860 4.523 -4.645 1.00 0.00 H new ATOM 0 HE22 GLN A 193 16.636 5.697 -4.149 1.00 0.00 H new ATOM 390 N VAL A 194 19.481 0.217 -0.378 1.00 0.00 N ATOM 391 CA VAL A 194 20.596 0.098 0.626 1.00 0.00 C ATOM 392 C VAL A 194 21.449 -1.168 0.401 1.00 0.00 C ATOM 393 O VAL A 194 22.406 -1.396 1.120 1.00 0.00 O ATOM 394 CB VAL A 194 19.947 0.081 2.024 1.00 0.00 C ATOM 395 CG1 VAL A 194 19.194 1.391 2.276 1.00 0.00 C ATOM 396 CG2 VAL A 194 18.968 -1.090 2.153 1.00 0.00 C ATOM 0 H VAL A 194 18.569 -0.101 -0.049 1.00 0.00 H new ATOM 0 HA VAL A 194 21.279 0.941 0.521 1.00 0.00 H new ATOM 0 HB VAL A 194 20.742 -0.033 2.761 1.00 0.00 H new ATOM 0 HG11 VAL A 194 18.741 1.365 3.267 1.00 0.00 H new ATOM 0 HG12 VAL A 194 19.890 2.228 2.217 1.00 0.00 H new ATOM 0 HG13 VAL A 194 18.415 1.513 1.524 1.00 0.00 H new ATOM 0 HG21 VAL A 194 18.521 -1.083 3.147 1.00 0.00 H new ATOM 0 HG22 VAL A 194 18.184 -0.993 1.402 1.00 0.00 H new ATOM 0 HG23 VAL A 194 19.501 -2.028 2.001 1.00 0.00 H new ATOM 406 N LYS A 195 21.120 -1.985 -0.575 1.00 0.00 N ATOM 407 CA LYS A 195 21.912 -3.228 -0.841 1.00 0.00 C ATOM 408 C LYS A 195 22.938 -2.978 -1.955 1.00 0.00 C ATOM 409 O LYS A 195 24.113 -3.190 -1.704 1.00 0.00 O ATOM 410 CB LYS A 195 20.889 -4.286 -1.275 1.00 0.00 C ATOM 411 CG LYS A 195 20.330 -5.007 -0.045 1.00 0.00 C ATOM 412 CD LYS A 195 19.100 -5.826 -0.449 1.00 0.00 C ATOM 413 CE LYS A 195 19.402 -7.324 -0.332 1.00 0.00 C ATOM 414 NZ LYS A 195 18.686 -7.785 0.896 1.00 0.00 N ATOM 415 OXT LYS A 195 22.536 -2.581 -3.040 1.00 0.00 O ATOM 0 H LYS A 195 20.329 -1.841 -1.203 1.00 0.00 H new ATOM 0 HA LYS A 195 22.470 -3.549 0.039 1.00 0.00 H new ATOM 0 HB2 LYS A 195 20.078 -3.814 -1.830 1.00 0.00 H new ATOM 0 HB3 LYS A 195 21.359 -5.005 -1.946 1.00 0.00 H new ATOM 0 HG2 LYS A 195 21.090 -5.660 0.384 1.00 0.00 H new ATOM 0 HG3 LYS A 195 20.061 -4.282 0.724 1.00 0.00 H new ATOM 0 HD2 LYS A 195 18.255 -5.567 0.189 1.00 0.00 H new ATOM 0 HD3 LYS A 195 18.813 -5.584 -1.472 1.00 0.00 H new ATOM 0 HE2 LYS A 195 19.055 -7.864 -1.213 1.00 0.00 H new ATOM 0 HE3 LYS A 195 20.474 -7.502 -0.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 18.852 -8.802 1.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 19.041 -7.262 1.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 17.666 -7.612 0.789 1.00 0.00 H new TER 429 LYS A 195