USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=7 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+ -131:sc=-0.00189 (180deg=-0.179) 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 106:sc= 0.449 USER MOD Single : A 190 SER OG : rot 180:sc= 0 USER MOD Single : A 193 GLN : amide:sc= 0.246 X(o=0.25,f=0) USER MOD Single : A 195 LYS NZ :NH3+ -120:sc=-0.00199 (180deg=-0.109) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -10.777 6.294 3.201 1.00 0.00 N ATOM 2 CA LYS A 1 -12.251 6.543 3.293 1.00 0.00 C ATOM 3 C LYS A 1 -13.026 5.217 3.194 1.00 0.00 C ATOM 4 O LYS A 1 -12.440 4.150 3.217 1.00 0.00 O ATOM 5 CB LYS A 1 -12.588 7.466 2.112 1.00 0.00 C ATOM 6 CG LYS A 1 -13.430 8.651 2.600 1.00 0.00 C ATOM 7 CD LYS A 1 -12.515 9.750 3.155 1.00 0.00 C ATOM 8 CE LYS A 1 -12.657 9.825 4.680 1.00 0.00 C ATOM 9 NZ LYS A 1 -11.976 11.089 5.085 1.00 0.00 N ATOM 0 H1 LYS A 1 -10.267 7.198 3.269 1.00 0.00 H new ATOM 0 H2 LYS A 1 -10.481 5.670 3.979 1.00 0.00 H new ATOM 0 H3 LYS A 1 -10.558 5.841 2.291 1.00 0.00 H new ATOM 0 HA LYS A 1 -12.529 6.997 4.244 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -11.670 7.827 1.648 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -13.134 6.911 1.349 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -14.029 9.045 1.779 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -14.125 8.321 3.372 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -11.479 9.543 2.887 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -12.774 10.710 2.709 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -13.706 9.833 4.976 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -12.197 8.961 5.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -12.037 11.201 6.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -10.977 11.052 4.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -12.439 11.897 4.621 1.00 0.00 H new ATOM 22 N LYS A 2 -14.335 5.281 3.084 1.00 0.00 N ATOM 23 CA LYS A 2 -15.161 4.036 2.983 1.00 0.00 C ATOM 24 C LYS A 2 -15.744 3.903 1.569 1.00 0.00 C ATOM 25 O LYS A 2 -16.404 4.804 1.082 1.00 0.00 O ATOM 26 CB LYS A 2 -16.277 4.217 4.018 1.00 0.00 C ATOM 27 CG LYS A 2 -16.967 2.876 4.280 1.00 0.00 C ATOM 28 CD LYS A 2 -17.975 3.035 5.422 1.00 0.00 C ATOM 29 CE LYS A 2 -18.528 1.662 5.827 1.00 0.00 C ATOM 30 NZ LYS A 2 -17.472 1.026 6.671 1.00 0.00 N ATOM 0 H LYS A 2 -14.868 6.150 3.060 1.00 0.00 H new ATOM 0 HA LYS A 2 -14.579 3.133 3.170 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -15.863 4.611 4.947 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -17.004 4.946 3.659 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -17.474 2.534 3.378 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -16.227 2.118 4.537 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -17.496 3.510 6.278 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -18.791 3.687 5.110 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -19.461 1.765 6.381 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -18.744 1.054 4.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -17.295 0.058 6.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -16.595 1.581 6.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -17.790 0.996 7.661 1.00 0.00 H new ATOM 44 N GLY A 171 -15.503 2.790 0.912 1.00 0.00 N ATOM 45 CA GLY A 171 -16.040 2.593 -0.471 1.00 0.00 C ATOM 46 C GLY A 171 -15.808 1.150 -0.936 1.00 0.00 C ATOM 47 O GLY A 171 -16.534 0.249 -0.558 1.00 0.00 O ATOM 0 H GLY A 171 -14.956 2.010 1.277 1.00 0.00 H new ATOM 0 HA2 GLY A 171 -17.106 2.821 -0.490 1.00 0.00 H new ATOM 0 HA3 GLY A 171 -15.554 3.286 -1.158 1.00 0.00 H new ATOM 51 N PHE A 172 -14.803 0.933 -1.754 1.00 0.00 N ATOM 52 CA PHE A 172 -14.502 -0.448 -2.266 1.00 0.00 C ATOM 53 C PHE A 172 -14.004 -1.360 -1.131 1.00 0.00 C ATOM 54 O PHE A 172 -13.164 -0.953 -0.350 1.00 0.00 O ATOM 55 CB PHE A 172 -13.402 -0.277 -3.322 1.00 0.00 C ATOM 56 CG PHE A 172 -14.016 -0.012 -4.678 1.00 0.00 C ATOM 57 CD1 PHE A 172 -14.675 -1.040 -5.363 1.00 0.00 C ATOM 58 CD2 PHE A 172 -13.925 1.264 -5.248 1.00 0.00 C ATOM 59 CE1 PHE A 172 -15.243 -0.792 -6.618 1.00 0.00 C ATOM 60 CE2 PHE A 172 -14.492 1.511 -6.503 1.00 0.00 C ATOM 61 CZ PHE A 172 -15.151 0.483 -7.189 1.00 0.00 C ATOM 0 H PHE A 172 -14.172 1.659 -2.093 1.00 0.00 H new ATOM 0 HA PHE A 172 -15.396 -0.913 -2.681 1.00 0.00 H new ATOM 0 HB2 PHE A 172 -12.746 0.548 -3.044 1.00 0.00 H new ATOM 0 HB3 PHE A 172 -12.785 -1.175 -3.363 1.00 0.00 H new ATOM 0 HD1 PHE A 172 -14.745 -2.024 -4.923 1.00 0.00 H new ATOM 0 HD2 PHE A 172 -13.417 2.057 -4.719 1.00 0.00 H new ATOM 0 HE1 PHE A 172 -15.752 -1.584 -7.146 1.00 0.00 H new ATOM 0 HE2 PHE A 172 -14.421 2.495 -6.943 1.00 0.00 H new ATOM 0 HZ PHE A 172 -15.588 0.674 -8.158 1.00 0.00 H new ATOM 71 N PRO A 173 -14.529 -2.570 -1.077 1.00 0.00 N ATOM 72 CA PRO A 173 -14.113 -3.540 -0.018 1.00 0.00 C ATOM 73 C PRO A 173 -12.746 -4.195 -0.320 1.00 0.00 C ATOM 74 O PRO A 173 -12.347 -5.125 0.357 1.00 0.00 O ATOM 75 CB PRO A 173 -15.231 -4.580 -0.033 1.00 0.00 C ATOM 76 CG PRO A 173 -15.818 -4.519 -1.407 1.00 0.00 C ATOM 77 CD PRO A 173 -15.544 -3.150 -1.972 1.00 0.00 C ATOM 0 HA PRO A 173 -13.980 -3.057 0.950 1.00 0.00 H new ATOM 0 HB2 PRO A 173 -14.843 -5.575 0.184 1.00 0.00 H new ATOM 0 HB3 PRO A 173 -15.983 -4.359 0.725 1.00 0.00 H new ATOM 0 HG2 PRO A 173 -15.379 -5.288 -2.043 1.00 0.00 H new ATOM 0 HG3 PRO A 173 -16.891 -4.708 -1.371 1.00 0.00 H new ATOM 0 HD2 PRO A 173 -15.179 -3.211 -2.997 1.00 0.00 H new ATOM 0 HD3 PRO A 173 -16.448 -2.542 -1.991 1.00 0.00 H new ATOM 85 N PHE A 174 -12.030 -3.726 -1.317 1.00 0.00 N ATOM 86 CA PHE A 174 -10.695 -4.320 -1.658 1.00 0.00 C ATOM 87 C PHE A 174 -9.551 -3.373 -1.269 1.00 0.00 C ATOM 88 O PHE A 174 -8.420 -3.802 -1.134 1.00 0.00 O ATOM 89 CB PHE A 174 -10.705 -4.558 -3.176 1.00 0.00 C ATOM 90 CG PHE A 174 -11.978 -5.266 -3.595 1.00 0.00 C ATOM 91 CD1 PHE A 174 -12.235 -6.572 -3.157 1.00 0.00 C ATOM 92 CD2 PHE A 174 -12.902 -4.610 -4.418 1.00 0.00 C ATOM 93 CE1 PHE A 174 -13.415 -7.218 -3.542 1.00 0.00 C ATOM 94 CE2 PHE A 174 -14.080 -5.258 -4.803 1.00 0.00 C ATOM 95 CZ PHE A 174 -14.337 -6.562 -4.364 1.00 0.00 C ATOM 0 H PHE A 174 -12.316 -2.950 -1.914 1.00 0.00 H new ATOM 0 HA PHE A 174 -10.532 -5.248 -1.109 1.00 0.00 H new ATOM 0 HB2 PHE A 174 -10.623 -3.606 -3.700 1.00 0.00 H new ATOM 0 HB3 PHE A 174 -9.839 -5.155 -3.462 1.00 0.00 H new ATOM 0 HD1 PHE A 174 -11.523 -7.079 -2.523 1.00 0.00 H new ATOM 0 HD2 PHE A 174 -12.705 -3.603 -4.755 1.00 0.00 H new ATOM 0 HE1 PHE A 174 -13.614 -8.224 -3.204 1.00 0.00 H new ATOM 0 HE2 PHE A 174 -14.791 -4.752 -5.439 1.00 0.00 H new ATOM 0 HZ PHE A 174 -15.247 -7.062 -4.660 1.00 0.00 H new ATOM 105 N SER A 175 -9.832 -2.102 -1.083 1.00 0.00 N ATOM 106 CA SER A 175 -8.761 -1.123 -0.696 1.00 0.00 C ATOM 107 C SER A 175 -8.124 -1.520 0.639 1.00 0.00 C ATOM 108 O SER A 175 -6.943 -1.316 0.846 1.00 0.00 O ATOM 109 CB SER A 175 -9.439 0.244 -0.589 1.00 0.00 C ATOM 110 OG SER A 175 -8.562 1.227 -1.126 1.00 0.00 O ATOM 0 H SER A 175 -10.763 -1.698 -1.183 1.00 0.00 H new ATOM 0 HA SER A 175 -7.960 -1.104 -1.435 1.00 0.00 H new ATOM 0 HB2 SER A 175 -10.384 0.242 -1.133 1.00 0.00 H new ATOM 0 HB3 SER A 175 -9.671 0.471 0.452 1.00 0.00 H new ATOM 0 HG SER A 175 -8.984 2.110 -1.066 1.00 0.00 H new ATOM 116 N ILE A 176 -8.901 -2.093 1.528 1.00 0.00 N ATOM 117 CA ILE A 176 -8.361 -2.529 2.858 1.00 0.00 C ATOM 118 C ILE A 176 -7.266 -3.584 2.637 1.00 0.00 C ATOM 119 O ILE A 176 -6.263 -3.595 3.326 1.00 0.00 O ATOM 120 CB ILE A 176 -9.541 -3.095 3.677 1.00 0.00 C ATOM 121 CG1 ILE A 176 -10.265 -4.226 2.920 1.00 0.00 C ATOM 122 CG2 ILE A 176 -10.543 -1.976 3.976 1.00 0.00 C ATOM 123 CD1 ILE A 176 -11.186 -4.988 3.877 1.00 0.00 C ATOM 0 H ILE A 176 -9.894 -2.279 1.389 1.00 0.00 H new ATOM 0 HA ILE A 176 -7.913 -1.698 3.403 1.00 0.00 H new ATOM 0 HB ILE A 176 -9.138 -3.503 4.604 1.00 0.00 H new ATOM 0 HG12 ILE A 176 -10.846 -3.810 2.096 1.00 0.00 H new ATOM 0 HG13 ILE A 176 -9.536 -4.908 2.483 1.00 0.00 H new ATOM 0 HG21 ILE A 176 -11.375 -2.378 4.554 1.00 0.00 H new ATOM 0 HG22 ILE A 176 -10.050 -1.189 4.548 1.00 0.00 H new ATOM 0 HG23 ILE A 176 -10.918 -1.563 3.039 1.00 0.00 H new ATOM 0 HD11 ILE A 176 -11.694 -5.786 3.335 1.00 0.00 H new ATOM 0 HD12 ILE A 176 -10.595 -5.418 4.686 1.00 0.00 H new ATOM 0 HD13 ILE A 176 -11.925 -4.303 4.293 1.00 0.00 H new ATOM 135 N PHE A 177 -7.449 -4.452 1.665 1.00 0.00 N ATOM 136 CA PHE A 177 -6.431 -5.501 1.357 1.00 0.00 C ATOM 137 C PHE A 177 -5.305 -4.860 0.536 1.00 0.00 C ATOM 138 O PHE A 177 -4.156 -5.231 0.664 1.00 0.00 O ATOM 139 CB PHE A 177 -7.164 -6.572 0.536 1.00 0.00 C ATOM 140 CG PHE A 177 -7.342 -7.824 1.362 1.00 0.00 C ATOM 141 CD1 PHE A 177 -6.244 -8.653 1.623 1.00 0.00 C ATOM 142 CD2 PHE A 177 -8.606 -8.159 1.866 1.00 0.00 C ATOM 143 CE1 PHE A 177 -6.408 -9.814 2.386 1.00 0.00 C ATOM 144 CE2 PHE A 177 -8.769 -9.321 2.630 1.00 0.00 C ATOM 145 CZ PHE A 177 -7.670 -10.148 2.890 1.00 0.00 C ATOM 0 H PHE A 177 -8.274 -4.474 1.066 1.00 0.00 H new ATOM 0 HA PHE A 177 -5.991 -5.939 2.253 1.00 0.00 H new ATOM 0 HB2 PHE A 177 -8.136 -6.196 0.217 1.00 0.00 H new ATOM 0 HB3 PHE A 177 -6.598 -6.800 -0.367 1.00 0.00 H new ATOM 0 HD1 PHE A 177 -5.270 -8.396 1.235 1.00 0.00 H new ATOM 0 HD2 PHE A 177 -9.454 -7.521 1.665 1.00 0.00 H new ATOM 0 HE1 PHE A 177 -5.560 -10.453 2.586 1.00 0.00 H new ATOM 0 HE2 PHE A 177 -9.743 -9.579 3.019 1.00 0.00 H new ATOM 0 HZ PHE A 177 -7.796 -11.044 3.480 1.00 0.00 H new ATOM 155 N LEU A 178 -5.638 -3.892 -0.294 1.00 0.00 N ATOM 156 CA LEU A 178 -4.609 -3.196 -1.128 1.00 0.00 C ATOM 157 C LEU A 178 -3.694 -2.392 -0.209 1.00 0.00 C ATOM 158 O LEU A 178 -2.492 -2.416 -0.362 1.00 0.00 O ATOM 159 CB LEU A 178 -5.375 -2.269 -2.082 1.00 0.00 C ATOM 160 CG LEU A 178 -5.717 -3.014 -3.377 1.00 0.00 C ATOM 161 CD1 LEU A 178 -6.740 -2.204 -4.179 1.00 0.00 C ATOM 162 CD2 LEU A 178 -4.446 -3.197 -4.212 1.00 0.00 C ATOM 0 H LEU A 178 -6.591 -3.554 -0.427 1.00 0.00 H new ATOM 0 HA LEU A 178 -3.993 -3.895 -1.693 1.00 0.00 H new ATOM 0 HB2 LEU A 178 -6.289 -1.917 -1.604 1.00 0.00 H new ATOM 0 HB3 LEU A 178 -4.773 -1.389 -2.308 1.00 0.00 H new ATOM 0 HG LEU A 178 -6.137 -3.990 -3.133 1.00 0.00 H new ATOM 0 HD11 LEU A 178 -6.983 -2.734 -5.100 1.00 0.00 H new ATOM 0 HD12 LEU A 178 -7.645 -2.073 -3.586 1.00 0.00 H new ATOM 0 HD13 LEU A 178 -6.321 -1.228 -4.422 1.00 0.00 H new ATOM 0 HD21 LEU A 178 -4.689 -3.727 -5.133 1.00 0.00 H new ATOM 0 HD22 LEU A 178 -4.026 -2.221 -4.455 1.00 0.00 H new ATOM 0 HD23 LEU A 178 -3.717 -3.774 -3.643 1.00 0.00 H new ATOM 174 N LEU A 179 -4.272 -1.704 0.745 1.00 0.00 N ATOM 175 CA LEU A 179 -3.472 -0.894 1.719 1.00 0.00 C ATOM 176 C LEU A 179 -2.688 -1.860 2.618 1.00 0.00 C ATOM 177 O LEU A 179 -1.503 -1.677 2.834 1.00 0.00 O ATOM 178 CB LEU A 179 -4.504 -0.082 2.519 1.00 0.00 C ATOM 179 CG LEU A 179 -3.807 0.793 3.571 1.00 0.00 C ATOM 180 CD1 LEU A 179 -4.300 2.238 3.461 1.00 0.00 C ATOM 181 CD2 LEU A 179 -4.127 0.258 4.969 1.00 0.00 C ATOM 0 H LEU A 179 -5.281 -1.668 0.893 1.00 0.00 H new ATOM 0 HA LEU A 179 -2.751 -0.227 1.246 1.00 0.00 H new ATOM 0 HB2 LEU A 179 -5.084 0.546 1.843 1.00 0.00 H new ATOM 0 HB3 LEU A 179 -5.206 -0.757 3.008 1.00 0.00 H new ATOM 0 HG LEU A 179 -2.731 0.766 3.400 1.00 0.00 H new ATOM 0 HD11 LEU A 179 -3.800 2.851 4.211 1.00 0.00 H new ATOM 0 HD12 LEU A 179 -4.074 2.625 2.467 1.00 0.00 H new ATOM 0 HD13 LEU A 179 -5.377 2.269 3.626 1.00 0.00 H new ATOM 0 HD21 LEU A 179 -3.633 0.878 5.718 1.00 0.00 H new ATOM 0 HD22 LEU A 179 -5.205 0.283 5.130 1.00 0.00 H new ATOM 0 HD23 LEU A 179 -3.771 -0.769 5.056 1.00 0.00 H new ATOM 193 N ALA A 180 -3.339 -2.890 3.124 1.00 0.00 N ATOM 194 CA ALA A 180 -2.639 -3.888 3.997 1.00 0.00 C ATOM 195 C ALA A 180 -1.490 -4.521 3.200 1.00 0.00 C ATOM 196 O ALA A 180 -0.406 -4.720 3.718 1.00 0.00 O ATOM 197 CB ALA A 180 -3.688 -4.944 4.358 1.00 0.00 C ATOM 0 H ALA A 180 -4.329 -3.079 2.967 1.00 0.00 H new ATOM 0 HA ALA A 180 -2.220 -3.435 4.896 1.00 0.00 H new ATOM 0 HB1 ALA A 180 -3.236 -5.703 4.997 1.00 0.00 H new ATOM 0 HB2 ALA A 180 -4.514 -4.470 4.887 1.00 0.00 H new ATOM 0 HB3 ALA A 180 -4.062 -5.412 3.447 1.00 0.00 H new ATOM 203 N LEU A 181 -1.726 -4.819 1.938 1.00 0.00 N ATOM 204 CA LEU A 181 -0.657 -5.423 1.085 1.00 0.00 C ATOM 205 C LEU A 181 0.353 -4.342 0.667 1.00 0.00 C ATOM 206 O LEU A 181 1.524 -4.634 0.510 1.00 0.00 O ATOM 207 CB LEU A 181 -1.374 -6.002 -0.141 1.00 0.00 C ATOM 208 CG LEU A 181 -0.435 -6.944 -0.906 1.00 0.00 C ATOM 209 CD1 LEU A 181 -1.134 -8.284 -1.149 1.00 0.00 C ATOM 210 CD2 LEU A 181 -0.064 -6.313 -2.252 1.00 0.00 C ATOM 0 H LEU A 181 -2.617 -4.667 1.466 1.00 0.00 H new ATOM 0 HA LEU A 181 -0.100 -6.196 1.615 1.00 0.00 H new ATOM 0 HB2 LEU A 181 -2.267 -6.542 0.172 1.00 0.00 H new ATOM 0 HB3 LEU A 181 -1.703 -5.194 -0.795 1.00 0.00 H new ATOM 0 HG LEU A 181 0.468 -7.108 -0.318 1.00 0.00 H new ATOM 0 HD11 LEU A 181 -0.464 -8.950 -1.693 1.00 0.00 H new ATOM 0 HD12 LEU A 181 -1.398 -8.735 -0.193 1.00 0.00 H new ATOM 0 HD13 LEU A 181 -2.038 -8.122 -1.735 1.00 0.00 H new ATOM 0 HD21 LEU A 181 0.603 -6.982 -2.796 1.00 0.00 H new ATOM 0 HD22 LEU A 181 -0.968 -6.147 -2.838 1.00 0.00 H new ATOM 0 HD23 LEU A 181 0.437 -5.360 -2.081 1.00 0.00 H new ATOM 222 N LEU A 182 -0.089 -3.106 0.488 1.00 0.00 N ATOM 223 CA LEU A 182 0.842 -1.997 0.082 1.00 0.00 C ATOM 224 C LEU A 182 1.983 -1.846 1.093 1.00 0.00 C ATOM 225 O LEU A 182 3.117 -1.648 0.702 1.00 0.00 O ATOM 226 CB LEU A 182 0.009 -0.708 0.023 1.00 0.00 C ATOM 227 CG LEU A 182 0.235 -0.005 -1.322 1.00 0.00 C ATOM 228 CD1 LEU A 182 -1.112 0.307 -1.979 1.00 0.00 C ATOM 229 CD2 LEU A 182 1.006 1.301 -1.097 1.00 0.00 C ATOM 0 H LEU A 182 -1.061 -2.822 0.608 1.00 0.00 H new ATOM 0 HA LEU A 182 1.294 -2.214 -0.886 1.00 0.00 H new ATOM 0 HB2 LEU A 182 -1.048 -0.941 0.149 1.00 0.00 H new ATOM 0 HB3 LEU A 182 0.289 -0.045 0.842 1.00 0.00 H new ATOM 0 HG LEU A 182 0.811 -0.661 -1.975 1.00 0.00 H new ATOM 0 HD11 LEU A 182 -0.944 0.806 -2.933 1.00 0.00 H new ATOM 0 HD12 LEU A 182 -1.659 -0.621 -2.146 1.00 0.00 H new ATOM 0 HD13 LEU A 182 -1.693 0.958 -1.326 1.00 0.00 H new ATOM 0 HD21 LEU A 182 1.166 1.799 -2.053 1.00 0.00 H new ATOM 0 HD22 LEU A 182 0.432 1.954 -0.439 1.00 0.00 H new ATOM 0 HD23 LEU A 182 1.970 1.080 -0.638 1.00 0.00 H new ATOM 241 N SER A 183 1.705 -1.949 2.375 1.00 0.00 N ATOM 242 CA SER A 183 2.800 -1.820 3.393 1.00 0.00 C ATOM 243 C SER A 183 3.826 -2.944 3.188 1.00 0.00 C ATOM 244 O SER A 183 5.017 -2.749 3.358 1.00 0.00 O ATOM 245 CB SER A 183 2.131 -1.935 4.767 1.00 0.00 C ATOM 246 OG SER A 183 3.049 -1.507 5.769 1.00 0.00 O ATOM 0 H SER A 183 0.774 -2.116 2.757 1.00 0.00 H new ATOM 0 HA SER A 183 3.329 -0.871 3.303 1.00 0.00 H new ATOM 0 HB2 SER A 183 1.229 -1.325 4.798 1.00 0.00 H new ATOM 0 HB3 SER A 183 1.826 -2.965 4.952 1.00 0.00 H new ATOM 0 HG SER A 183 2.627 -1.577 6.651 1.00 0.00 H new ATOM 252 N CYS A 184 3.356 -4.107 2.812 1.00 0.00 N ATOM 253 CA CYS A 184 4.263 -5.274 2.571 1.00 0.00 C ATOM 254 C CYS A 184 5.002 -5.128 1.229 1.00 0.00 C ATOM 255 O CYS A 184 6.123 -5.583 1.098 1.00 0.00 O ATOM 256 CB CYS A 184 3.349 -6.504 2.547 1.00 0.00 C ATOM 257 SG CYS A 184 4.318 -7.987 2.920 1.00 0.00 S ATOM 0 H CYS A 184 2.366 -4.301 2.659 1.00 0.00 H new ATOM 0 HA CYS A 184 5.029 -5.350 3.342 1.00 0.00 H new ATOM 0 HB2 CYS A 184 2.547 -6.388 3.276 1.00 0.00 H new ATOM 0 HB3 CYS A 184 2.879 -6.601 1.569 1.00 0.00 H new ATOM 0 HG CYS A 184 3.541 -9.029 2.901 1.00 0.00 H new ATOM 263 N ILE A 185 4.392 -4.509 0.237 1.00 0.00 N ATOM 264 CA ILE A 185 5.073 -4.347 -1.095 1.00 0.00 C ATOM 265 C ILE A 185 5.889 -3.045 -1.213 1.00 0.00 C ATOM 266 O ILE A 185 6.499 -2.817 -2.238 1.00 0.00 O ATOM 267 CB ILE A 185 3.998 -4.427 -2.194 1.00 0.00 C ATOM 268 CG1 ILE A 185 2.943 -3.328 -2.021 1.00 0.00 C ATOM 269 CG2 ILE A 185 3.317 -5.797 -2.162 1.00 0.00 C ATOM 270 CD1 ILE A 185 2.450 -2.858 -3.393 1.00 0.00 C ATOM 0 H ILE A 185 3.455 -4.110 0.293 1.00 0.00 H new ATOM 0 HA ILE A 185 5.801 -5.150 -1.206 1.00 0.00 H new ATOM 0 HB ILE A 185 4.491 -4.284 -3.155 1.00 0.00 H new ATOM 0 HG12 ILE A 185 2.106 -3.705 -1.434 1.00 0.00 H new ATOM 0 HG13 ILE A 185 3.367 -2.488 -1.470 1.00 0.00 H new ATOM 0 HG21 ILE A 185 2.558 -5.844 -2.943 1.00 0.00 H new ATOM 0 HG22 ILE A 185 4.060 -6.577 -2.330 1.00 0.00 H new ATOM 0 HG23 ILE A 185 2.847 -5.947 -1.190 1.00 0.00 H new ATOM 0 HD11 ILE A 185 1.701 -2.077 -3.262 1.00 0.00 H new ATOM 0 HD12 ILE A 185 3.289 -2.463 -3.966 1.00 0.00 H new ATOM 0 HD13 ILE A 185 2.009 -3.699 -3.929 1.00 0.00 H new ATOM 282 N THR A 186 5.904 -2.197 -0.206 1.00 0.00 N ATOM 283 CA THR A 186 6.684 -0.904 -0.275 1.00 0.00 C ATOM 284 C THR A 186 8.113 -1.118 -0.821 1.00 0.00 C ATOM 285 O THR A 186 8.574 -0.365 -1.661 1.00 0.00 O ATOM 286 CB THR A 186 6.749 -0.382 1.169 1.00 0.00 C ATOM 287 OG1 THR A 186 5.438 -0.302 1.711 1.00 0.00 O ATOM 288 CG2 THR A 186 7.389 1.007 1.202 1.00 0.00 C ATOM 0 H THR A 186 5.405 -2.344 0.671 1.00 0.00 H new ATOM 0 HA THR A 186 6.199 -0.202 -0.953 1.00 0.00 H new ATOM 0 HB THR A 186 7.352 -1.071 1.761 1.00 0.00 H new ATOM 0 HG1 THR A 186 5.302 -1.035 2.347 1.00 0.00 H new ATOM 0 HG21 THR A 186 7.429 1.365 2.231 1.00 0.00 H new ATOM 0 HG22 THR A 186 8.400 0.952 0.798 1.00 0.00 H new ATOM 0 HG23 THR A 186 6.795 1.696 0.601 1.00 0.00 H new ATOM 296 N VAL A 187 8.809 -2.130 -0.353 1.00 0.00 N ATOM 297 CA VAL A 187 10.201 -2.387 -0.850 1.00 0.00 C ATOM 298 C VAL A 187 10.171 -3.031 -2.254 1.00 0.00 C ATOM 299 O VAL A 187 10.774 -2.490 -3.163 1.00 0.00 O ATOM 300 CB VAL A 187 10.864 -3.298 0.201 1.00 0.00 C ATOM 301 CG1 VAL A 187 12.163 -3.900 -0.350 1.00 0.00 C ATOM 302 CG2 VAL A 187 11.195 -2.477 1.452 1.00 0.00 C ATOM 0 H VAL A 187 8.474 -2.788 0.351 1.00 0.00 H new ATOM 0 HA VAL A 187 10.771 -1.465 -0.965 1.00 0.00 H new ATOM 0 HB VAL A 187 10.171 -4.103 0.447 1.00 0.00 H new ATOM 0 HG11 VAL A 187 12.617 -4.540 0.406 1.00 0.00 H new ATOM 0 HG12 VAL A 187 11.942 -4.490 -1.240 1.00 0.00 H new ATOM 0 HG13 VAL A 187 12.854 -3.098 -0.609 1.00 0.00 H new ATOM 0 HG21 VAL A 187 11.664 -3.121 2.196 1.00 0.00 H new ATOM 0 HG22 VAL A 187 11.879 -1.670 1.187 1.00 0.00 H new ATOM 0 HG23 VAL A 187 10.278 -2.055 1.864 1.00 0.00 H new ATOM 312 N PRO A 188 9.487 -4.154 -2.413 1.00 0.00 N ATOM 313 CA PRO A 188 9.416 -4.834 -3.747 1.00 0.00 C ATOM 314 C PRO A 188 8.582 -4.070 -4.802 1.00 0.00 C ATOM 315 O PRO A 188 8.477 -4.527 -5.923 1.00 0.00 O ATOM 316 CB PRO A 188 8.787 -6.192 -3.432 1.00 0.00 C ATOM 317 CG PRO A 188 8.008 -5.972 -2.180 1.00 0.00 C ATOM 318 CD PRO A 188 8.723 -4.905 -1.399 1.00 0.00 C ATOM 0 HA PRO A 188 10.405 -4.899 -4.200 1.00 0.00 H new ATOM 0 HB2 PRO A 188 8.143 -6.527 -4.245 1.00 0.00 H new ATOM 0 HB3 PRO A 188 9.550 -6.958 -3.293 1.00 0.00 H new ATOM 0 HG2 PRO A 188 6.988 -5.664 -2.410 1.00 0.00 H new ATOM 0 HG3 PRO A 188 7.940 -6.893 -1.601 1.00 0.00 H new ATOM 0 HD2 PRO A 188 8.020 -4.259 -0.873 1.00 0.00 H new ATOM 0 HD3 PRO A 188 9.382 -5.338 -0.646 1.00 0.00 H new ATOM 326 N VAL A 189 7.990 -2.941 -4.472 1.00 0.00 N ATOM 327 CA VAL A 189 7.163 -2.174 -5.472 1.00 0.00 C ATOM 328 C VAL A 189 7.947 -1.877 -6.764 1.00 0.00 C ATOM 329 O VAL A 189 7.409 -1.979 -7.852 1.00 0.00 O ATOM 330 CB VAL A 189 6.707 -0.884 -4.760 1.00 0.00 C ATOM 331 CG1 VAL A 189 7.886 0.065 -4.508 1.00 0.00 C ATOM 332 CG2 VAL A 189 5.663 -0.162 -5.619 1.00 0.00 C ATOM 0 H VAL A 189 8.044 -2.514 -3.547 1.00 0.00 H new ATOM 0 HA VAL A 189 6.303 -2.761 -5.795 1.00 0.00 H new ATOM 0 HB VAL A 189 6.278 -1.168 -3.799 1.00 0.00 H new ATOM 0 HG11 VAL A 189 7.529 0.964 -4.005 1.00 0.00 H new ATOM 0 HG12 VAL A 189 8.626 -0.432 -3.881 1.00 0.00 H new ATOM 0 HG13 VAL A 189 8.342 0.339 -5.459 1.00 0.00 H new ATOM 0 HG21 VAL A 189 5.343 0.749 -5.113 1.00 0.00 H new ATOM 0 HG22 VAL A 189 6.100 0.093 -6.584 1.00 0.00 H new ATOM 0 HG23 VAL A 189 4.803 -0.814 -5.771 1.00 0.00 H new ATOM 342 N SER A 190 9.202 -1.524 -6.646 1.00 0.00 N ATOM 343 CA SER A 190 10.035 -1.224 -7.857 1.00 0.00 C ATOM 344 C SER A 190 10.314 -2.515 -8.637 1.00 0.00 C ATOM 345 O SER A 190 10.371 -2.513 -9.851 1.00 0.00 O ATOM 346 CB SER A 190 11.334 -0.605 -7.333 1.00 0.00 C ATOM 347 OG SER A 190 11.021 0.537 -6.544 1.00 0.00 O ATOM 0 H SER A 190 9.692 -1.429 -5.756 1.00 0.00 H new ATOM 0 HA SER A 190 9.528 -0.544 -8.541 1.00 0.00 H new ATOM 0 HB2 SER A 190 11.884 -1.334 -6.738 1.00 0.00 H new ATOM 0 HB3 SER A 190 11.978 -0.322 -8.166 1.00 0.00 H new ATOM 0 HG SER A 190 11.849 0.937 -6.204 1.00 0.00 H new ATOM 353 N ALA A 191 10.469 -3.611 -7.934 1.00 0.00 N ATOM 354 CA ALA A 191 10.731 -4.929 -8.598 1.00 0.00 C ATOM 355 C ALA A 191 9.464 -5.438 -9.304 1.00 0.00 C ATOM 356 O ALA A 191 9.542 -6.208 -10.241 1.00 0.00 O ATOM 357 CB ALA A 191 11.149 -5.882 -7.475 1.00 0.00 C ATOM 0 H ALA A 191 10.425 -3.650 -6.916 1.00 0.00 H new ATOM 0 HA ALA A 191 11.504 -4.850 -9.362 1.00 0.00 H new ATOM 0 HB1 ALA A 191 11.356 -6.867 -7.892 1.00 0.00 H new ATOM 0 HB2 ALA A 191 12.045 -5.499 -6.987 1.00 0.00 H new ATOM 0 HB3 ALA A 191 10.344 -5.959 -6.745 1.00 0.00 H new ATOM 363 N ALA A 192 8.309 -5.006 -8.856 1.00 0.00 N ATOM 364 CA ALA A 192 7.020 -5.440 -9.479 1.00 0.00 C ATOM 365 C ALA A 192 6.723 -4.592 -10.727 1.00 0.00 C ATOM 366 O ALA A 192 6.251 -5.105 -11.721 1.00 0.00 O ATOM 367 CB ALA A 192 5.951 -5.217 -8.405 1.00 0.00 C ATOM 0 H ALA A 192 8.205 -4.361 -8.073 1.00 0.00 H new ATOM 0 HA ALA A 192 7.051 -6.481 -9.802 1.00 0.00 H new ATOM 0 HB1 ALA A 192 4.977 -5.515 -8.794 1.00 0.00 H new ATOM 0 HB2 ALA A 192 6.189 -5.815 -7.525 1.00 0.00 H new ATOM 0 HB3 ALA A 192 5.925 -4.162 -8.131 1.00 0.00 H new ATOM 373 N GLN A 193 7.000 -3.306 -10.679 1.00 0.00 N ATOM 374 CA GLN A 193 6.737 -2.425 -11.867 1.00 0.00 C ATOM 375 C GLN A 193 7.633 -2.826 -13.050 1.00 0.00 C ATOM 376 O GLN A 193 7.217 -2.741 -14.191 1.00 0.00 O ATOM 377 CB GLN A 193 7.044 -0.991 -11.413 1.00 0.00 C ATOM 378 CG GLN A 193 6.026 -0.026 -12.034 1.00 0.00 C ATOM 379 CD GLN A 193 6.702 0.844 -13.100 1.00 0.00 C ATOM 380 OE1 GLN A 193 6.938 2.014 -12.882 1.00 0.00 O ATOM 381 NE2 GLN A 193 7.026 0.324 -14.253 1.00 0.00 N ATOM 0 H GLN A 193 7.396 -2.829 -9.869 1.00 0.00 H new ATOM 0 HA GLN A 193 5.706 -2.518 -12.208 1.00 0.00 H new ATOM 0 HB2 GLN A 193 7.005 -0.927 -10.326 1.00 0.00 H new ATOM 0 HB3 GLN A 193 8.054 -0.712 -11.713 1.00 0.00 H new ATOM 0 HG2 GLN A 193 5.206 -0.589 -12.480 1.00 0.00 H new ATOM 0 HG3 GLN A 193 5.594 0.607 -11.259 1.00 0.00 H new ATOM 0 HE21 GLN A 193 6.830 -0.659 -14.442 1.00 0.00 H new ATOM 0 HE22 GLN A 193 7.475 0.901 -14.964 1.00 0.00 H new ATOM 390 N VAL A 194 8.846 -3.263 -12.792 1.00 0.00 N ATOM 391 CA VAL A 194 9.761 -3.673 -13.910 1.00 0.00 C ATOM 392 C VAL A 194 9.382 -5.063 -14.459 1.00 0.00 C ATOM 393 O VAL A 194 9.657 -5.375 -15.603 1.00 0.00 O ATOM 394 CB VAL A 194 11.195 -3.655 -13.341 1.00 0.00 C ATOM 395 CG1 VAL A 194 11.336 -4.579 -12.123 1.00 0.00 C ATOM 396 CG2 VAL A 194 12.167 -4.121 -14.424 1.00 0.00 C ATOM 0 H VAL A 194 9.242 -3.353 -11.856 1.00 0.00 H new ATOM 0 HA VAL A 194 9.678 -2.987 -14.753 1.00 0.00 H new ATOM 0 HB VAL A 194 11.419 -2.636 -13.026 1.00 0.00 H new ATOM 0 HG11 VAL A 194 12.360 -4.538 -11.752 1.00 0.00 H new ATOM 0 HG12 VAL A 194 10.653 -4.254 -11.339 1.00 0.00 H new ATOM 0 HG13 VAL A 194 11.096 -5.602 -12.413 1.00 0.00 H new ATOM 0 HG21 VAL A 194 13.183 -4.111 -14.030 1.00 0.00 H new ATOM 0 HG22 VAL A 194 11.908 -5.133 -14.734 1.00 0.00 H new ATOM 0 HG23 VAL A 194 12.104 -3.451 -15.282 1.00 0.00 H new ATOM 406 N LYS A 195 8.758 -5.882 -13.655 1.00 0.00 N ATOM 407 CA LYS A 195 8.349 -7.250 -14.110 1.00 0.00 C ATOM 408 C LYS A 195 6.919 -7.213 -14.676 1.00 0.00 C ATOM 409 O LYS A 195 5.982 -7.104 -13.899 1.00 0.00 O ATOM 410 CB LYS A 195 8.437 -8.149 -12.865 1.00 0.00 C ATOM 411 CG LYS A 195 9.598 -9.140 -13.017 1.00 0.00 C ATOM 412 CD LYS A 195 10.700 -8.817 -12.001 1.00 0.00 C ATOM 413 CE LYS A 195 11.670 -7.780 -12.582 1.00 0.00 C ATOM 414 NZ LYS A 195 12.590 -8.536 -13.484 1.00 0.00 N ATOM 415 OXT LYS A 195 6.784 -7.294 -15.886 1.00 0.00 O ATOM 0 H LYS A 195 8.510 -5.662 -12.690 1.00 0.00 H new ATOM 0 HA LYS A 195 8.990 -7.627 -14.907 1.00 0.00 H new ATOM 0 HB2 LYS A 195 8.583 -7.538 -11.974 1.00 0.00 H new ATOM 0 HB3 LYS A 195 7.501 -8.690 -12.730 1.00 0.00 H new ATOM 0 HG2 LYS A 195 9.240 -10.158 -12.866 1.00 0.00 H new ATOM 0 HG3 LYS A 195 9.999 -9.090 -14.029 1.00 0.00 H new ATOM 0 HD2 LYS A 195 10.256 -8.435 -11.081 1.00 0.00 H new ATOM 0 HD3 LYS A 195 11.242 -9.726 -11.740 1.00 0.00 H new ATOM 0 HE2 LYS A 195 11.132 -7.008 -13.132 1.00 0.00 H new ATOM 0 HE3 LYS A 195 12.226 -7.279 -11.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 13.569 -8.427 -13.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 12.332 -9.544 -13.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 12.510 -8.164 -14.452 1.00 0.00 H new TER 429 LYS A 195