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+ 147:sc= 0.0274 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -121:sc= 0 (180deg=-0.00616) USER MOD Single : A 175 SER OG : rot -5:sc= 0.109 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 80:sc= 0.305 USER MOD Single : A 190 SER OG : rot 180:sc= 0 USER MOD Single : A 193 GLN : amide:sc= -0.235 X(o=-0.24,f=-0.24) USER MOD Single : A 195 LYS NZ :NH3+ -123:sc= -0.384 (180deg=-3.88!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -20.311 -2.180 -8.875 1.00 0.00 N ATOM 2 CA LYS A 1 -21.086 -1.464 -7.810 1.00 0.00 C ATOM 3 C LYS A 1 -20.152 -0.990 -6.683 1.00 0.00 C ATOM 4 O LYS A 1 -18.992 -1.358 -6.632 1.00 0.00 O ATOM 5 CB LYS A 1 -22.102 -2.482 -7.275 1.00 0.00 C ATOM 6 CG LYS A 1 -23.498 -2.160 -7.822 1.00 0.00 C ATOM 7 CD LYS A 1 -24.368 -3.420 -7.803 1.00 0.00 C ATOM 8 CE LYS A 1 -25.842 -3.032 -7.973 1.00 0.00 C ATOM 9 NZ LYS A 1 -26.597 -4.319 -8.002 1.00 0.00 N ATOM 0 H1 LYS A 1 -20.901 -2.930 -9.288 1.00 0.00 H new ATOM 0 H2 LYS A 1 -20.038 -1.506 -9.618 1.00 0.00 H new ATOM 0 H3 LYS A 1 -19.456 -2.601 -8.458 1.00 0.00 H new ATOM 0 HA LYS A 1 -21.579 -0.576 -8.205 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -21.810 -3.490 -7.569 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -22.114 -2.459 -6.185 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -23.962 -1.378 -7.221 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -23.420 -1.777 -8.839 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -24.065 -4.095 -8.603 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -24.229 -3.956 -6.864 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -26.178 -2.399 -7.151 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -25.995 -2.467 -8.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -27.612 -4.124 -8.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -26.264 -4.899 -8.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -26.442 -4.833 -7.111 1.00 0.00 H new ATOM 22 N LYS A 2 -20.657 -0.178 -5.782 1.00 0.00 N ATOM 23 CA LYS A 2 -19.823 0.333 -4.647 1.00 0.00 C ATOM 24 C LYS A 2 -20.330 -0.241 -3.316 1.00 0.00 C ATOM 25 O LYS A 2 -21.499 -0.552 -3.178 1.00 0.00 O ATOM 26 CB LYS A 2 -19.992 1.856 -4.667 1.00 0.00 C ATOM 27 CG LYS A 2 -19.156 2.463 -5.797 1.00 0.00 C ATOM 28 CD LYS A 2 -18.439 3.721 -5.290 1.00 0.00 C ATOM 29 CE LYS A 2 -17.051 3.829 -5.932 1.00 0.00 C ATOM 30 NZ LYS A 2 -16.163 2.929 -5.137 1.00 0.00 N ATOM 0 H LYS A 2 -21.621 0.155 -5.786 1.00 0.00 H new ATOM 0 HA LYS A 2 -18.778 0.041 -4.748 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -21.043 2.111 -4.804 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -19.684 2.277 -3.710 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -18.427 1.736 -6.154 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -19.797 2.713 -6.643 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -19.029 4.606 -5.528 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -18.345 3.683 -4.205 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -17.080 3.525 -6.978 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -16.688 4.857 -5.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -15.379 3.482 -4.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -16.710 2.493 -4.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -15.781 2.184 -5.754 1.00 0.00 H new ATOM 44 N GLY A 171 -19.460 -0.379 -2.342 1.00 0.00 N ATOM 45 CA GLY A 171 -19.887 -0.929 -1.017 1.00 0.00 C ATOM 46 C GLY A 171 -18.828 -1.881 -0.446 1.00 0.00 C ATOM 47 O GLY A 171 -18.586 -1.883 0.747 1.00 0.00 O ATOM 0 H GLY A 171 -18.472 -0.134 -2.409 1.00 0.00 H new ATOM 0 HA2 GLY A 171 -20.059 -0.110 -0.318 1.00 0.00 H new ATOM 0 HA3 GLY A 171 -20.834 -1.458 -1.127 1.00 0.00 H new ATOM 51 N PHE A 172 -18.200 -2.686 -1.274 1.00 0.00 N ATOM 52 CA PHE A 172 -17.160 -3.639 -0.758 1.00 0.00 C ATOM 53 C PHE A 172 -15.836 -2.915 -0.440 1.00 0.00 C ATOM 54 O PHE A 172 -15.374 -2.102 -1.219 1.00 0.00 O ATOM 55 CB PHE A 172 -16.962 -4.746 -1.819 1.00 0.00 C ATOM 56 CG PHE A 172 -16.688 -4.197 -3.209 1.00 0.00 C ATOM 57 CD1 PHE A 172 -15.413 -3.726 -3.550 1.00 0.00 C ATOM 58 CD2 PHE A 172 -17.715 -4.171 -4.163 1.00 0.00 C ATOM 59 CE1 PHE A 172 -15.167 -3.227 -4.834 1.00 0.00 C ATOM 60 CE2 PHE A 172 -17.468 -3.673 -5.447 1.00 0.00 C ATOM 61 CZ PHE A 172 -16.194 -3.201 -5.782 1.00 0.00 C ATOM 0 H PHE A 172 -18.361 -2.725 -2.280 1.00 0.00 H new ATOM 0 HA PHE A 172 -17.495 -4.081 0.180 1.00 0.00 H new ATOM 0 HB2 PHE A 172 -16.133 -5.386 -1.518 1.00 0.00 H new ATOM 0 HB3 PHE A 172 -17.853 -5.373 -1.852 1.00 0.00 H new ATOM 0 HD1 PHE A 172 -14.618 -3.748 -2.820 1.00 0.00 H new ATOM 0 HD2 PHE A 172 -18.699 -4.536 -3.906 1.00 0.00 H new ATOM 0 HE1 PHE A 172 -14.184 -2.862 -5.092 1.00 0.00 H new ATOM 0 HE2 PHE A 172 -18.261 -3.653 -6.180 1.00 0.00 H new ATOM 0 HZ PHE A 172 -16.004 -2.817 -6.773 1.00 0.00 H new ATOM 71 N PRO A 173 -15.265 -3.234 0.705 1.00 0.00 N ATOM 72 CA PRO A 173 -13.985 -2.608 1.129 1.00 0.00 C ATOM 73 C PRO A 173 -12.793 -3.371 0.521 1.00 0.00 C ATOM 74 O PRO A 173 -12.237 -4.264 1.133 1.00 0.00 O ATOM 75 CB PRO A 173 -14.023 -2.734 2.653 1.00 0.00 C ATOM 76 CG PRO A 173 -14.918 -3.899 2.945 1.00 0.00 C ATOM 77 CD PRO A 173 -15.742 -4.191 1.717 1.00 0.00 C ATOM 0 HA PRO A 173 -13.869 -1.575 0.802 1.00 0.00 H new ATOM 0 HB2 PRO A 173 -13.024 -2.898 3.057 1.00 0.00 H new ATOM 0 HB3 PRO A 173 -14.406 -1.822 3.111 1.00 0.00 H new ATOM 0 HG2 PRO A 173 -14.326 -4.772 3.220 1.00 0.00 H new ATOM 0 HG3 PRO A 173 -15.567 -3.675 3.792 1.00 0.00 H new ATOM 0 HD2 PRO A 173 -15.604 -5.220 1.384 1.00 0.00 H new ATOM 0 HD3 PRO A 173 -16.806 -4.060 1.915 1.00 0.00 H new ATOM 85 N PHE A 174 -12.405 -3.021 -0.684 1.00 0.00 N ATOM 86 CA PHE A 174 -11.253 -3.715 -1.350 1.00 0.00 C ATOM 87 C PHE A 174 -9.924 -3.013 -1.021 1.00 0.00 C ATOM 88 O PHE A 174 -8.884 -3.642 -0.964 1.00 0.00 O ATOM 89 CB PHE A 174 -11.565 -3.702 -2.862 1.00 0.00 C ATOM 90 CG PHE A 174 -11.113 -2.407 -3.509 1.00 0.00 C ATOM 91 CD1 PHE A 174 -11.978 -1.306 -3.567 1.00 0.00 C ATOM 92 CD2 PHE A 174 -9.822 -2.312 -4.047 1.00 0.00 C ATOM 93 CE1 PHE A 174 -11.551 -0.114 -4.162 1.00 0.00 C ATOM 94 CE2 PHE A 174 -9.397 -1.119 -4.640 1.00 0.00 C ATOM 95 CZ PHE A 174 -10.261 -0.020 -4.698 1.00 0.00 C ATOM 0 H PHE A 174 -12.838 -2.282 -1.237 1.00 0.00 H new ATOM 0 HA PHE A 174 -11.136 -4.739 -0.995 1.00 0.00 H new ATOM 0 HB2 PHE A 174 -11.069 -4.544 -3.345 1.00 0.00 H new ATOM 0 HB3 PHE A 174 -12.636 -3.833 -3.015 1.00 0.00 H new ATOM 0 HD1 PHE A 174 -12.973 -1.378 -3.153 1.00 0.00 H new ATOM 0 HD2 PHE A 174 -9.155 -3.161 -4.003 1.00 0.00 H new ATOM 0 HE1 PHE A 174 -12.217 0.735 -4.208 1.00 0.00 H new ATOM 0 HE2 PHE A 174 -8.402 -1.046 -5.053 1.00 0.00 H new ATOM 0 HZ PHE A 174 -9.933 0.901 -5.156 1.00 0.00 H new ATOM 105 N SER A 175 -9.965 -1.718 -0.806 1.00 0.00 N ATOM 106 CA SER A 175 -8.723 -0.940 -0.478 1.00 0.00 C ATOM 107 C SER A 175 -8.070 -1.443 0.814 1.00 0.00 C ATOM 108 O SER A 175 -6.879 -1.287 0.999 1.00 0.00 O ATOM 109 CB SER A 175 -9.165 0.516 -0.312 1.00 0.00 C ATOM 110 OG SER A 175 -9.682 0.995 -1.547 1.00 0.00 O ATOM 0 H SER A 175 -10.817 -1.159 -0.844 1.00 0.00 H new ATOM 0 HA SER A 175 -7.980 -1.053 -1.268 1.00 0.00 H new ATOM 0 HB2 SER A 175 -9.924 0.591 0.467 1.00 0.00 H new ATOM 0 HB3 SER A 175 -8.322 1.130 0.005 1.00 0.00 H new ATOM 0 HG SER A 175 -9.566 0.310 -2.238 1.00 0.00 H new ATOM 116 N ILE A 176 -8.835 -2.042 1.695 1.00 0.00 N ATOM 117 CA ILE A 176 -8.264 -2.563 2.981 1.00 0.00 C ATOM 118 C ILE A 176 -7.180 -3.620 2.701 1.00 0.00 C ATOM 119 O ILE A 176 -6.151 -3.629 3.348 1.00 0.00 O ATOM 120 CB ILE A 176 -9.458 -3.132 3.775 1.00 0.00 C ATOM 121 CG1 ILE A 176 -9.026 -3.406 5.219 1.00 0.00 C ATOM 122 CG2 ILE A 176 -9.982 -4.432 3.149 1.00 0.00 C ATOM 123 CD1 ILE A 176 -10.262 -3.571 6.107 1.00 0.00 C ATOM 0 H ILE A 176 -9.837 -2.194 1.579 1.00 0.00 H new ATOM 0 HA ILE A 176 -7.768 -1.783 3.558 1.00 0.00 H new ATOM 0 HB ILE A 176 -10.260 -2.395 3.752 1.00 0.00 H new ATOM 0 HG12 ILE A 176 -8.414 -4.307 5.261 1.00 0.00 H new ATOM 0 HG13 ILE A 176 -8.410 -2.585 5.586 1.00 0.00 H new ATOM 0 HG21 ILE A 176 -10.823 -4.805 3.734 1.00 0.00 H new ATOM 0 HG22 ILE A 176 -10.309 -4.238 2.127 1.00 0.00 H new ATOM 0 HG23 ILE A 176 -9.187 -5.178 3.140 1.00 0.00 H new ATOM 0 HD11 ILE A 176 -9.950 -3.766 7.133 1.00 0.00 H new ATOM 0 HD12 ILE A 176 -10.857 -2.658 6.076 1.00 0.00 H new ATOM 0 HD13 ILE A 176 -10.861 -4.407 5.745 1.00 0.00 H new ATOM 135 N PHE A 177 -7.395 -4.490 1.738 1.00 0.00 N ATOM 136 CA PHE A 177 -6.374 -5.532 1.405 1.00 0.00 C ATOM 137 C PHE A 177 -5.301 -4.914 0.500 1.00 0.00 C ATOM 138 O PHE A 177 -4.157 -5.322 0.528 1.00 0.00 O ATOM 139 CB PHE A 177 -7.132 -6.646 0.673 1.00 0.00 C ATOM 140 CG PHE A 177 -6.389 -7.953 0.831 1.00 0.00 C ATOM 141 CD1 PHE A 177 -5.342 -8.276 -0.043 1.00 0.00 C ATOM 142 CD2 PHE A 177 -6.744 -8.842 1.854 1.00 0.00 C ATOM 143 CE1 PHE A 177 -4.654 -9.485 0.105 1.00 0.00 C ATOM 144 CE2 PHE A 177 -6.055 -10.051 2.001 1.00 0.00 C ATOM 145 CZ PHE A 177 -5.010 -10.373 1.126 1.00 0.00 C ATOM 0 H PHE A 177 -8.240 -4.520 1.167 1.00 0.00 H new ATOM 0 HA PHE A 177 -5.874 -5.923 2.291 1.00 0.00 H new ATOM 0 HB2 PHE A 177 -8.141 -6.739 1.075 1.00 0.00 H new ATOM 0 HB3 PHE A 177 -7.232 -6.398 -0.384 1.00 0.00 H new ATOM 0 HD1 PHE A 177 -5.066 -7.591 -0.831 1.00 0.00 H new ATOM 0 HD2 PHE A 177 -7.550 -8.594 2.529 1.00 0.00 H new ATOM 0 HE1 PHE A 177 -3.848 -9.733 -0.569 1.00 0.00 H new ATOM 0 HE2 PHE A 177 -6.329 -10.736 2.790 1.00 0.00 H new ATOM 0 HZ PHE A 177 -4.479 -11.307 1.239 1.00 0.00 H new ATOM 155 N LEU A 178 -5.669 -3.928 -0.290 1.00 0.00 N ATOM 156 CA LEU A 178 -4.691 -3.254 -1.199 1.00 0.00 C ATOM 157 C LEU A 178 -3.706 -2.460 -0.344 1.00 0.00 C ATOM 158 O LEU A 178 -2.512 -2.512 -0.552 1.00 0.00 O ATOM 159 CB LEU A 178 -5.522 -2.323 -2.099 1.00 0.00 C ATOM 160 CG LEU A 178 -5.857 -2.998 -3.437 1.00 0.00 C ATOM 161 CD1 LEU A 178 -4.577 -3.225 -4.244 1.00 0.00 C ATOM 162 CD2 LEU A 178 -6.552 -4.346 -3.203 1.00 0.00 C ATOM 0 H LEU A 178 -6.619 -3.560 -0.341 1.00 0.00 H new ATOM 0 HA LEU A 178 -4.119 -3.956 -1.806 1.00 0.00 H new ATOM 0 HB2 LEU A 178 -6.444 -2.046 -1.588 1.00 0.00 H new ATOM 0 HB3 LEU A 178 -4.970 -1.401 -2.282 1.00 0.00 H new ATOM 0 HG LEU A 178 -6.529 -2.342 -3.991 1.00 0.00 H new ATOM 0 HD11 LEU A 178 -4.824 -3.704 -5.191 1.00 0.00 H new ATOM 0 HD12 LEU A 178 -4.094 -2.267 -4.437 1.00 0.00 H new ATOM 0 HD13 LEU A 178 -3.900 -3.866 -3.679 1.00 0.00 H new ATOM 0 HD21 LEU A 178 -6.781 -4.809 -4.163 1.00 0.00 H new ATOM 0 HD22 LEU A 178 -5.893 -5.001 -2.633 1.00 0.00 H new ATOM 0 HD23 LEU A 178 -7.476 -4.187 -2.647 1.00 0.00 H new ATOM 174 N LEU A 179 -4.219 -1.746 0.627 1.00 0.00 N ATOM 175 CA LEU A 179 -3.349 -0.947 1.540 1.00 0.00 C ATOM 176 C LEU A 179 -2.576 -1.914 2.441 1.00 0.00 C ATOM 177 O LEU A 179 -1.393 -1.735 2.663 1.00 0.00 O ATOM 178 CB LEU A 179 -4.294 -0.060 2.359 1.00 0.00 C ATOM 179 CG LEU A 179 -3.520 1.128 2.940 1.00 0.00 C ATOM 180 CD1 LEU A 179 -3.519 2.282 1.934 1.00 0.00 C ATOM 181 CD2 LEU A 179 -4.190 1.585 4.239 1.00 0.00 C ATOM 0 H LEU A 179 -5.217 -1.683 0.827 1.00 0.00 H new ATOM 0 HA LEU A 179 -2.624 -0.333 1.006 1.00 0.00 H new ATOM 0 HB2 LEU A 179 -5.108 0.298 1.729 1.00 0.00 H new ATOM 0 HB3 LEU A 179 -4.745 -0.640 3.164 1.00 0.00 H new ATOM 0 HG LEU A 179 -2.493 0.826 3.145 1.00 0.00 H new ATOM 0 HD11 LEU A 179 -2.968 3.126 2.349 1.00 0.00 H new ATOM 0 HD12 LEU A 179 -3.043 1.958 1.009 1.00 0.00 H new ATOM 0 HD13 LEU A 179 -4.545 2.585 1.727 1.00 0.00 H new ATOM 0 HD21 LEU A 179 -3.641 2.430 4.654 1.00 0.00 H new ATOM 0 HD22 LEU A 179 -5.217 1.886 4.032 1.00 0.00 H new ATOM 0 HD23 LEU A 179 -4.190 0.765 4.957 1.00 0.00 H new ATOM 193 N ALA A 180 -3.233 -2.945 2.943 1.00 0.00 N ATOM 194 CA ALA A 180 -2.532 -3.940 3.815 1.00 0.00 C ATOM 195 C ALA A 180 -1.394 -4.567 3.001 1.00 0.00 C ATOM 196 O ALA A 180 -0.283 -4.700 3.483 1.00 0.00 O ATOM 197 CB ALA A 180 -3.576 -4.996 4.192 1.00 0.00 C ATOM 0 H ALA A 180 -4.222 -3.134 2.783 1.00 0.00 H new ATOM 0 HA ALA A 180 -2.110 -3.491 4.714 1.00 0.00 H new ATOM 0 HB1 ALA A 180 -3.116 -5.750 4.831 1.00 0.00 H new ATOM 0 HB2 ALA A 180 -4.398 -4.520 4.726 1.00 0.00 H new ATOM 0 HB3 ALA A 180 -3.957 -5.470 3.287 1.00 0.00 H new ATOM 203 N LEU A 181 -1.668 -4.933 1.765 1.00 0.00 N ATOM 204 CA LEU A 181 -0.602 -5.533 0.906 1.00 0.00 C ATOM 205 C LEU A 181 0.424 -4.449 0.542 1.00 0.00 C ATOM 206 O LEU A 181 1.611 -4.711 0.542 1.00 0.00 O ATOM 207 CB LEU A 181 -1.306 -6.064 -0.349 1.00 0.00 C ATOM 208 CG LEU A 181 -0.383 -7.046 -1.083 1.00 0.00 C ATOM 209 CD1 LEU A 181 -0.509 -8.439 -0.459 1.00 0.00 C ATOM 210 CD2 LEU A 181 -0.783 -7.113 -2.559 1.00 0.00 C ATOM 0 H LEU A 181 -2.581 -4.840 1.321 1.00 0.00 H new ATOM 0 HA LEU A 181 -0.069 -6.337 1.414 1.00 0.00 H new ATOM 0 HB2 LEU A 181 -2.236 -6.561 -0.073 1.00 0.00 H new ATOM 0 HB3 LEU A 181 -1.570 -5.236 -1.007 1.00 0.00 H new ATOM 0 HG LEU A 181 0.648 -6.704 -0.997 1.00 0.00 H new ATOM 0 HD11 LEU A 181 0.148 -9.133 -0.983 1.00 0.00 H new ATOM 0 HD12 LEU A 181 -0.225 -8.394 0.592 1.00 0.00 H new ATOM 0 HD13 LEU A 181 -1.540 -8.783 -0.542 1.00 0.00 H new ATOM 0 HD21 LEU A 181 -0.128 -7.810 -3.082 1.00 0.00 H new ATOM 0 HD22 LEU A 181 -1.815 -7.453 -2.641 1.00 0.00 H new ATOM 0 HD23 LEU A 181 -0.691 -6.123 -3.006 1.00 0.00 H new ATOM 222 N LEU A 182 -0.030 -3.240 0.247 1.00 0.00 N ATOM 223 CA LEU A 182 0.911 -2.119 -0.110 1.00 0.00 C ATOM 224 C LEU A 182 1.919 -1.890 1.028 1.00 0.00 C ATOM 225 O LEU A 182 3.085 -1.647 0.776 1.00 0.00 O ATOM 226 CB LEU A 182 0.022 -0.883 -0.318 1.00 0.00 C ATOM 227 CG LEU A 182 0.857 0.305 -0.816 1.00 0.00 C ATOM 228 CD1 LEU A 182 0.236 0.875 -2.093 1.00 0.00 C ATOM 229 CD2 LEU A 182 0.884 1.395 0.260 1.00 0.00 C ATOM 0 H LEU A 182 -1.018 -2.985 0.239 1.00 0.00 H new ATOM 0 HA LEU A 182 1.493 -2.341 -1.005 1.00 0.00 H new ATOM 0 HB2 LEU A 182 -0.763 -1.110 -1.039 1.00 0.00 H new ATOM 0 HB3 LEU A 182 -0.471 -0.621 0.618 1.00 0.00 H new ATOM 0 HG LEU A 182 1.872 -0.033 -1.025 1.00 0.00 H new ATOM 0 HD11 LEU A 182 0.832 1.718 -2.443 1.00 0.00 H new ATOM 0 HD12 LEU A 182 0.213 0.103 -2.862 1.00 0.00 H new ATOM 0 HD13 LEU A 182 -0.780 1.211 -1.885 1.00 0.00 H new ATOM 0 HD21 LEU A 182 1.477 2.239 -0.092 1.00 0.00 H new ATOM 0 HD22 LEU A 182 -0.133 1.727 0.467 1.00 0.00 H new ATOM 0 HD23 LEU A 182 1.328 0.995 1.172 1.00 0.00 H new ATOM 241 N SER A 183 1.480 -1.977 2.268 1.00 0.00 N ATOM 242 CA SER A 183 2.411 -1.779 3.430 1.00 0.00 C ATOM 243 C SER A 183 3.530 -2.831 3.367 1.00 0.00 C ATOM 244 O SER A 183 4.683 -2.546 3.637 1.00 0.00 O ATOM 245 CB SER A 183 1.550 -1.966 4.688 1.00 0.00 C ATOM 246 OG SER A 183 2.260 -1.507 5.836 1.00 0.00 O ATOM 0 H SER A 183 0.513 -2.177 2.524 1.00 0.00 H new ATOM 0 HA SER A 183 2.885 -0.797 3.425 1.00 0.00 H new ATOM 0 HB2 SER A 183 0.615 -1.416 4.584 1.00 0.00 H new ATOM 0 HB3 SER A 183 1.289 -3.018 4.808 1.00 0.00 H new ATOM 0 HG SER A 183 1.704 -1.628 6.634 1.00 0.00 H new ATOM 252 N CYS A 184 3.174 -4.038 2.997 1.00 0.00 N ATOM 253 CA CYS A 184 4.174 -5.146 2.884 1.00 0.00 C ATOM 254 C CYS A 184 5.145 -4.857 1.727 1.00 0.00 C ATOM 255 O CYS A 184 6.322 -5.141 1.829 1.00 0.00 O ATOM 256 CB CYS A 184 3.359 -6.413 2.604 1.00 0.00 C ATOM 257 SG CYS A 184 4.305 -7.868 3.120 1.00 0.00 S ATOM 0 H CYS A 184 2.217 -4.306 2.765 1.00 0.00 H new ATOM 0 HA CYS A 184 4.772 -5.253 3.789 1.00 0.00 H new ATOM 0 HB2 CYS A 184 2.411 -6.374 3.140 1.00 0.00 H new ATOM 0 HB3 CYS A 184 3.122 -6.478 1.542 1.00 0.00 H new ATOM 0 HG CYS A 184 3.612 -8.942 2.884 1.00 0.00 H new ATOM 263 N ILE A 185 4.662 -4.294 0.640 1.00 0.00 N ATOM 264 CA ILE A 185 5.553 -3.976 -0.529 1.00 0.00 C ATOM 265 C ILE A 185 6.572 -2.895 -0.145 1.00 0.00 C ATOM 266 O ILE A 185 7.705 -2.921 -0.586 1.00 0.00 O ATOM 267 CB ILE A 185 4.638 -3.471 -1.664 1.00 0.00 C ATOM 268 CG1 ILE A 185 3.539 -4.495 -2.000 1.00 0.00 C ATOM 269 CG2 ILE A 185 5.466 -3.207 -2.925 1.00 0.00 C ATOM 270 CD1 ILE A 185 4.115 -5.912 -2.093 1.00 0.00 C ATOM 0 H ILE A 185 3.683 -4.039 0.511 1.00 0.00 H new ATOM 0 HA ILE A 185 6.113 -4.857 -0.843 1.00 0.00 H new ATOM 0 HB ILE A 185 4.167 -2.550 -1.320 1.00 0.00 H new ATOM 0 HG12 ILE A 185 2.763 -4.464 -1.235 1.00 0.00 H new ATOM 0 HG13 ILE A 185 3.066 -4.229 -2.945 1.00 0.00 H new ATOM 0 HG21 ILE A 185 4.813 -2.851 -3.721 1.00 0.00 H new ATOM 0 HG22 ILE A 185 6.223 -2.452 -2.712 1.00 0.00 H new ATOM 0 HG23 ILE A 185 5.953 -4.130 -3.241 1.00 0.00 H new ATOM 0 HD11 ILE A 185 3.316 -6.614 -2.331 1.00 0.00 H new ATOM 0 HD12 ILE A 185 4.873 -5.946 -2.875 1.00 0.00 H new ATOM 0 HD13 ILE A 185 4.565 -6.185 -1.139 1.00 0.00 H new ATOM 282 N THR A 186 6.167 -1.956 0.669 1.00 0.00 N ATOM 283 CA THR A 186 7.092 -0.856 1.100 1.00 0.00 C ATOM 284 C THR A 186 8.093 -1.346 2.166 1.00 0.00 C ATOM 285 O THR A 186 9.125 -0.731 2.353 1.00 0.00 O ATOM 286 CB THR A 186 6.188 0.258 1.655 1.00 0.00 C ATOM 287 OG1 THR A 186 5.198 0.586 0.689 1.00 0.00 O ATOM 288 CG2 THR A 186 7.018 1.508 1.961 1.00 0.00 C ATOM 0 H THR A 186 5.226 -1.900 1.060 1.00 0.00 H new ATOM 0 HA THR A 186 7.697 -0.500 0.266 1.00 0.00 H new ATOM 0 HB THR A 186 5.715 -0.094 2.572 1.00 0.00 H new ATOM 0 HG1 THR A 186 4.480 -0.080 0.718 1.00 0.00 H new ATOM 0 HG21 THR A 186 6.367 2.290 2.353 1.00 0.00 H new ATOM 0 HG22 THR A 186 7.781 1.266 2.701 1.00 0.00 H new ATOM 0 HG23 THR A 186 7.497 1.859 1.047 1.00 0.00 H new ATOM 296 N VAL A 187 7.809 -2.435 2.859 1.00 0.00 N ATOM 297 CA VAL A 187 8.759 -2.950 3.907 1.00 0.00 C ATOM 298 C VAL A 187 10.164 -3.175 3.304 1.00 0.00 C ATOM 299 O VAL A 187 11.118 -2.597 3.796 1.00 0.00 O ATOM 300 CB VAL A 187 8.136 -4.254 4.444 1.00 0.00 C ATOM 301 CG1 VAL A 187 9.164 -5.047 5.260 1.00 0.00 C ATOM 302 CG2 VAL A 187 6.945 -3.916 5.347 1.00 0.00 C ATOM 0 H VAL A 187 6.960 -2.987 2.742 1.00 0.00 H new ATOM 0 HA VAL A 187 8.898 -2.236 4.719 1.00 0.00 H new ATOM 0 HB VAL A 187 7.810 -4.856 3.596 1.00 0.00 H new ATOM 0 HG11 VAL A 187 8.705 -5.964 5.630 1.00 0.00 H new ATOM 0 HG12 VAL A 187 10.016 -5.297 4.628 1.00 0.00 H new ATOM 0 HG13 VAL A 187 9.503 -4.444 6.103 1.00 0.00 H new ATOM 0 HG21 VAL A 187 6.504 -4.837 5.727 1.00 0.00 H new ATOM 0 HG22 VAL A 187 7.284 -3.304 6.183 1.00 0.00 H new ATOM 0 HG23 VAL A 187 6.199 -3.366 4.774 1.00 0.00 H new ATOM 312 N PRO A 188 10.270 -3.986 2.263 1.00 0.00 N ATOM 313 CA PRO A 188 11.599 -4.233 1.631 1.00 0.00 C ATOM 314 C PRO A 188 12.130 -2.962 0.948 1.00 0.00 C ATOM 315 O PRO A 188 13.327 -2.796 0.800 1.00 0.00 O ATOM 316 CB PRO A 188 11.328 -5.356 0.630 1.00 0.00 C ATOM 317 CG PRO A 188 9.875 -5.241 0.320 1.00 0.00 C ATOM 318 CD PRO A 188 9.211 -4.741 1.572 1.00 0.00 C ATOM 0 HA PRO A 188 12.370 -4.508 2.351 1.00 0.00 H new ATOM 0 HB2 PRO A 188 11.935 -5.242 -0.268 1.00 0.00 H new ATOM 0 HB3 PRO A 188 11.567 -6.331 1.054 1.00 0.00 H new ATOM 0 HG2 PRO A 188 9.708 -4.553 -0.509 1.00 0.00 H new ATOM 0 HG3 PRO A 188 9.464 -6.206 0.021 1.00 0.00 H new ATOM 0 HD2 PRO A 188 8.354 -4.107 1.343 1.00 0.00 H new ATOM 0 HD3 PRO A 188 8.844 -5.564 2.185 1.00 0.00 H new ATOM 326 N VAL A 189 11.253 -2.070 0.545 1.00 0.00 N ATOM 327 CA VAL A 189 11.696 -0.799 -0.121 1.00 0.00 C ATOM 328 C VAL A 189 12.466 0.056 0.893 1.00 0.00 C ATOM 329 O VAL A 189 13.543 0.547 0.612 1.00 0.00 O ATOM 330 CB VAL A 189 10.415 -0.092 -0.600 1.00 0.00 C ATOM 331 CG1 VAL A 189 10.753 1.289 -1.176 1.00 0.00 C ATOM 332 CG2 VAL A 189 9.735 -0.927 -1.690 1.00 0.00 C ATOM 0 H VAL A 189 10.243 -2.168 0.649 1.00 0.00 H new ATOM 0 HA VAL A 189 12.361 -0.980 -0.965 1.00 0.00 H new ATOM 0 HB VAL A 189 9.746 0.022 0.253 1.00 0.00 H new ATOM 0 HG11 VAL A 189 9.838 1.777 -1.511 1.00 0.00 H new ATOM 0 HG12 VAL A 189 11.229 1.898 -0.407 1.00 0.00 H new ATOM 0 HG13 VAL A 189 11.433 1.175 -2.020 1.00 0.00 H new ATOM 0 HG21 VAL A 189 8.829 -0.421 -2.024 1.00 0.00 H new ATOM 0 HG22 VAL A 189 10.415 -1.048 -2.533 1.00 0.00 H new ATOM 0 HG23 VAL A 189 9.476 -1.907 -1.289 1.00 0.00 H new ATOM 342 N SER A 190 11.909 0.217 2.068 1.00 0.00 N ATOM 343 CA SER A 190 12.579 1.025 3.139 1.00 0.00 C ATOM 344 C SER A 190 13.903 0.367 3.547 1.00 0.00 C ATOM 345 O SER A 190 14.879 1.041 3.813 1.00 0.00 O ATOM 346 CB SER A 190 11.600 1.054 4.315 1.00 0.00 C ATOM 347 OG SER A 190 10.563 1.984 4.031 1.00 0.00 O ATOM 0 H SER A 190 11.009 -0.181 2.335 1.00 0.00 H new ATOM 0 HA SER A 190 12.816 2.033 2.799 1.00 0.00 H new ATOM 0 HB2 SER A 190 11.181 0.062 4.480 1.00 0.00 H new ATOM 0 HB3 SER A 190 12.119 1.337 5.230 1.00 0.00 H new ATOM 0 HG SER A 190 9.930 2.007 4.779 1.00 0.00 H new ATOM 353 N ALA A 191 13.933 -0.944 3.578 1.00 0.00 N ATOM 354 CA ALA A 191 15.185 -1.677 3.951 1.00 0.00 C ATOM 355 C ALA A 191 16.281 -1.381 2.922 1.00 0.00 C ATOM 356 O ALA A 191 17.436 -1.215 3.266 1.00 0.00 O ATOM 357 CB ALA A 191 14.822 -3.165 3.947 1.00 0.00 C ATOM 0 H ALA A 191 13.137 -1.543 3.359 1.00 0.00 H new ATOM 0 HA ALA A 191 15.563 -1.372 4.927 1.00 0.00 H new ATOM 0 HB1 ALA A 191 15.700 -3.754 4.213 1.00 0.00 H new ATOM 0 HB2 ALA A 191 14.029 -3.348 4.672 1.00 0.00 H new ATOM 0 HB3 ALA A 191 14.479 -3.453 2.953 1.00 0.00 H new ATOM 363 N ALA A 192 15.905 -1.303 1.669 1.00 0.00 N ATOM 364 CA ALA A 192 16.887 -1.006 0.576 1.00 0.00 C ATOM 365 C ALA A 192 17.372 0.450 0.680 1.00 0.00 C ATOM 366 O ALA A 192 18.509 0.745 0.375 1.00 0.00 O ATOM 367 CB ALA A 192 16.123 -1.224 -0.734 1.00 0.00 C ATOM 0 H ALA A 192 14.945 -1.434 1.351 1.00 0.00 H new ATOM 0 HA ALA A 192 17.769 -1.644 0.637 1.00 0.00 H new ATOM 0 HB1 ALA A 192 16.783 -1.024 -1.578 1.00 0.00 H new ATOM 0 HB2 ALA A 192 15.773 -2.255 -0.784 1.00 0.00 H new ATOM 0 HB3 ALA A 192 15.268 -0.549 -0.774 1.00 0.00 H new ATOM 373 N GLN A 193 16.518 1.354 1.110 1.00 0.00 N ATOM 374 CA GLN A 193 16.926 2.791 1.241 1.00 0.00 C ATOM 375 C GLN A 193 17.928 2.968 2.395 1.00 0.00 C ATOM 376 O GLN A 193 18.766 3.848 2.351 1.00 0.00 O ATOM 377 CB GLN A 193 15.629 3.563 1.515 1.00 0.00 C ATOM 378 CG GLN A 193 15.843 5.060 1.253 1.00 0.00 C ATOM 379 CD GLN A 193 16.107 5.306 -0.238 1.00 0.00 C ATOM 380 OE1 GLN A 193 17.200 5.677 -0.615 1.00 0.00 O ATOM 381 NE2 GLN A 193 15.151 5.115 -1.108 1.00 0.00 N ATOM 0 H GLN A 193 15.553 1.156 1.376 1.00 0.00 H new ATOM 0 HA GLN A 193 17.424 3.154 0.342 1.00 0.00 H new ATOM 0 HB2 GLN A 193 14.830 3.185 0.878 1.00 0.00 H new ATOM 0 HB3 GLN A 193 15.315 3.407 2.547 1.00 0.00 H new ATOM 0 HG2 GLN A 193 14.965 5.621 1.571 1.00 0.00 H new ATOM 0 HG3 GLN A 193 16.684 5.423 1.843 1.00 0.00 H new ATOM 0 HE21 GLN A 193 14.232 4.803 -0.795 1.00 0.00 H new ATOM 0 HE22 GLN A 193 15.324 5.277 -2.100 1.00 0.00 H new ATOM 390 N VAL A 194 17.850 2.141 3.414 1.00 0.00 N ATOM 391 CA VAL A 194 18.805 2.258 4.566 1.00 0.00 C ATOM 392 C VAL A 194 20.155 1.645 4.178 1.00 0.00 C ATOM 393 O VAL A 194 21.199 2.109 4.596 1.00 0.00 O ATOM 394 CB VAL A 194 18.193 1.474 5.739 1.00 0.00 C ATOM 395 CG1 VAL A 194 19.002 1.731 7.014 1.00 0.00 C ATOM 396 CG2 VAL A 194 16.746 1.909 5.981 1.00 0.00 C ATOM 0 H VAL A 194 17.165 1.389 3.497 1.00 0.00 H new ATOM 0 HA VAL A 194 18.967 3.301 4.838 1.00 0.00 H new ATOM 0 HB VAL A 194 18.214 0.414 5.488 1.00 0.00 H new ATOM 0 HG11 VAL A 194 18.564 1.173 7.842 1.00 0.00 H new ATOM 0 HG12 VAL A 194 20.032 1.407 6.863 1.00 0.00 H new ATOM 0 HG13 VAL A 194 18.987 2.796 7.246 1.00 0.00 H new ATOM 0 HG21 VAL A 194 16.330 1.343 6.815 1.00 0.00 H new ATOM 0 HG22 VAL A 194 16.720 2.973 6.216 1.00 0.00 H new ATOM 0 HG23 VAL A 194 16.155 1.721 5.085 1.00 0.00 H new ATOM 406 N LYS A 195 20.122 0.604 3.389 1.00 0.00 N ATOM 407 CA LYS A 195 21.388 -0.072 2.955 1.00 0.00 C ATOM 408 C LYS A 195 21.994 0.640 1.737 1.00 0.00 C ATOM 409 O LYS A 195 21.353 0.673 0.697 1.00 0.00 O ATOM 410 CB LYS A 195 20.997 -1.520 2.624 1.00 0.00 C ATOM 411 CG LYS A 195 21.964 -2.487 3.317 1.00 0.00 C ATOM 412 CD LYS A 195 21.459 -2.820 4.727 1.00 0.00 C ATOM 413 CE LYS A 195 22.144 -1.912 5.763 1.00 0.00 C ATOM 414 NZ LYS A 195 21.201 -0.784 6.054 1.00 0.00 N ATOM 415 OXT LYS A 195 23.096 1.145 1.867 1.00 0.00 O ATOM 0 H LYS A 195 19.267 0.187 3.022 1.00 0.00 H new ATOM 0 HA LYS A 195 22.150 -0.041 3.734 1.00 0.00 H new ATOM 0 HB2 LYS A 195 19.976 -1.715 2.951 1.00 0.00 H new ATOM 0 HB3 LYS A 195 21.022 -1.676 1.546 1.00 0.00 H new ATOM 0 HG2 LYS A 195 22.058 -3.401 2.731 1.00 0.00 H new ATOM 0 HG3 LYS A 195 22.957 -2.041 3.374 1.00 0.00 H new ATOM 0 HD2 LYS A 195 20.378 -2.688 4.775 1.00 0.00 H new ATOM 0 HD3 LYS A 195 21.663 -3.866 4.957 1.00 0.00 H new ATOM 0 HE2 LYS A 195 22.371 -2.468 6.672 1.00 0.00 H new ATOM 0 HE3 LYS A 195 23.090 -1.533 5.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 21.672 0.122 5.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 20.357 -0.873 5.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 20.918 -0.817 7.054 1.00 0.00 H new TER 429 LYS A 195