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+ -111:sc= 0.0108 (180deg=-0.305) USER MOD Single : A 1 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.173) 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 80:sc= 0.424 USER MOD Single : A 190 SER OG : rot 93:sc= 0.137 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 -21.185 -9.496 -5.363 1.00 0.00 N ATOM 2 CA LYS A 1 -20.587 -8.991 -4.082 1.00 0.00 C ATOM 3 C LYS A 1 -21.517 -7.964 -3.411 1.00 0.00 C ATOM 4 O LYS A 1 -22.349 -7.356 -4.061 1.00 0.00 O ATOM 5 CB LYS A 1 -19.233 -8.356 -4.455 1.00 0.00 C ATOM 6 CG LYS A 1 -19.424 -7.068 -5.273 1.00 0.00 C ATOM 7 CD LYS A 1 -19.027 -5.850 -4.428 1.00 0.00 C ATOM 8 CE LYS A 1 -19.833 -4.623 -4.879 1.00 0.00 C ATOM 9 NZ LYS A 1 -19.148 -3.438 -4.282 1.00 0.00 N ATOM 0 H1 LYS A 1 -21.457 -10.493 -5.250 1.00 0.00 H new ATOM 0 H2 LYS A 1 -22.027 -8.932 -5.599 1.00 0.00 H new ATOM 0 H3 LYS A 1 -20.486 -9.413 -6.129 1.00 0.00 H new ATOM 0 HA LYS A 1 -20.452 -9.800 -3.364 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -18.672 -8.133 -3.548 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -18.641 -9.069 -5.029 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -18.817 -7.108 -6.177 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -20.463 -6.979 -5.590 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -19.212 -6.051 -3.373 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -17.960 -5.655 -4.533 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -19.859 -4.552 -5.966 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -20.866 -4.689 -4.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -19.783 -2.615 -4.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -18.902 -3.641 -3.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -18.281 -3.231 -4.818 1.00 0.00 H new ATOM 22 N LYS A 2 -21.377 -7.769 -2.119 1.00 0.00 N ATOM 23 CA LYS A 2 -22.244 -6.784 -1.395 1.00 0.00 C ATOM 24 C LYS A 2 -21.372 -5.793 -0.605 1.00 0.00 C ATOM 25 O LYS A 2 -21.263 -5.869 0.604 1.00 0.00 O ATOM 26 CB LYS A 2 -23.130 -7.633 -0.470 1.00 0.00 C ATOM 27 CG LYS A 2 -24.601 -7.241 -0.656 1.00 0.00 C ATOM 28 CD LYS A 2 -25.176 -7.935 -1.896 1.00 0.00 C ATOM 29 CE LYS A 2 -25.602 -6.883 -2.927 1.00 0.00 C ATOM 30 NZ LYS A 2 -25.837 -7.637 -4.195 1.00 0.00 N ATOM 0 H LYS A 2 -20.696 -8.252 -1.533 1.00 0.00 H new ATOM 0 HA LYS A 2 -22.851 -6.180 -2.070 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -22.995 -8.691 -0.693 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -22.833 -7.486 0.568 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -25.175 -7.522 0.227 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -24.687 -6.160 -0.762 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -24.431 -8.602 -2.330 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -26.031 -8.551 -1.616 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -26.505 -6.363 -2.607 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -24.828 -6.127 -3.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -26.131 -6.976 -4.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -24.959 -8.116 -4.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -26.584 -8.345 -4.045 1.00 0.00 H new ATOM 44 N GLY A 171 -20.752 -4.862 -1.294 1.00 0.00 N ATOM 45 CA GLY A 171 -19.883 -3.850 -0.616 1.00 0.00 C ATOM 46 C GLY A 171 -18.630 -4.519 -0.036 1.00 0.00 C ATOM 47 O GLY A 171 -18.399 -4.465 1.156 1.00 0.00 O ATOM 0 H GLY A 171 -20.813 -4.761 -2.307 1.00 0.00 H new ATOM 0 HA2 GLY A 171 -19.593 -3.076 -1.327 1.00 0.00 H new ATOM 0 HA3 GLY A 171 -20.441 -3.358 0.180 1.00 0.00 H new ATOM 51 N PHE A 172 -17.822 -5.143 -0.863 1.00 0.00 N ATOM 52 CA PHE A 172 -16.583 -5.813 -0.350 1.00 0.00 C ATOM 53 C PHE A 172 -15.454 -4.779 -0.177 1.00 0.00 C ATOM 54 O PHE A 172 -15.205 -3.996 -1.076 1.00 0.00 O ATOM 55 CB PHE A 172 -16.205 -6.863 -1.403 1.00 0.00 C ATOM 56 CG PHE A 172 -15.059 -7.707 -0.888 1.00 0.00 C ATOM 57 CD1 PHE A 172 -15.312 -8.792 -0.040 1.00 0.00 C ATOM 58 CD2 PHE A 172 -13.743 -7.402 -1.258 1.00 0.00 C ATOM 59 CE1 PHE A 172 -14.251 -9.570 0.438 1.00 0.00 C ATOM 60 CE2 PHE A 172 -12.682 -8.180 -0.780 1.00 0.00 C ATOM 61 CZ PHE A 172 -12.936 -9.264 0.067 1.00 0.00 C ATOM 0 H PHE A 172 -17.967 -5.217 -1.870 1.00 0.00 H new ATOM 0 HA PHE A 172 -16.745 -6.274 0.624 1.00 0.00 H new ATOM 0 HB2 PHE A 172 -17.064 -7.495 -1.626 1.00 0.00 H new ATOM 0 HB3 PHE A 172 -15.920 -6.373 -2.334 1.00 0.00 H new ATOM 0 HD1 PHE A 172 -16.326 -9.029 0.245 1.00 0.00 H new ATOM 0 HD2 PHE A 172 -13.547 -6.566 -1.913 1.00 0.00 H new ATOM 0 HE1 PHE A 172 -14.447 -10.406 1.093 1.00 0.00 H new ATOM 0 HE2 PHE A 172 -11.668 -7.943 -1.065 1.00 0.00 H new ATOM 0 HZ PHE A 172 -12.118 -9.865 0.435 1.00 0.00 H new ATOM 71 N PRO A 173 -14.808 -4.809 0.972 1.00 0.00 N ATOM 72 CA PRO A 173 -13.697 -3.857 1.255 1.00 0.00 C ATOM 73 C PRO A 173 -12.371 -4.355 0.644 1.00 0.00 C ATOM 74 O PRO A 173 -11.515 -4.883 1.333 1.00 0.00 O ATOM 75 CB PRO A 173 -13.642 -3.829 2.783 1.00 0.00 C ATOM 76 CG PRO A 173 -14.217 -5.134 3.236 1.00 0.00 C ATOM 77 CD PRO A 173 -15.038 -5.710 2.110 1.00 0.00 C ATOM 0 HA PRO A 173 -13.854 -2.869 0.822 1.00 0.00 H new ATOM 0 HB2 PRO A 173 -12.617 -3.710 3.135 1.00 0.00 H new ATOM 0 HB3 PRO A 173 -14.215 -2.991 3.180 1.00 0.00 H new ATOM 0 HG2 PRO A 173 -13.420 -5.823 3.515 1.00 0.00 H new ATOM 0 HG3 PRO A 173 -14.837 -4.988 4.121 1.00 0.00 H new ATOM 0 HD2 PRO A 173 -14.728 -6.728 1.876 1.00 0.00 H new ATOM 0 HD3 PRO A 173 -16.095 -5.751 2.373 1.00 0.00 H new ATOM 85 N PHE A 174 -12.201 -4.184 -0.647 1.00 0.00 N ATOM 86 CA PHE A 174 -10.937 -4.636 -1.318 1.00 0.00 C ATOM 87 C PHE A 174 -9.802 -3.637 -1.054 1.00 0.00 C ATOM 88 O PHE A 174 -8.657 -4.023 -0.901 1.00 0.00 O ATOM 89 CB PHE A 174 -11.262 -4.716 -2.816 1.00 0.00 C ATOM 90 CG PHE A 174 -10.209 -5.540 -3.527 1.00 0.00 C ATOM 91 CD1 PHE A 174 -10.366 -6.926 -3.652 1.00 0.00 C ATOM 92 CD2 PHE A 174 -9.075 -4.915 -4.063 1.00 0.00 C ATOM 93 CE1 PHE A 174 -9.391 -7.687 -4.309 1.00 0.00 C ATOM 94 CE2 PHE A 174 -8.101 -5.676 -4.721 1.00 0.00 C ATOM 95 CZ PHE A 174 -8.258 -7.061 -4.844 1.00 0.00 C ATOM 0 H PHE A 174 -12.885 -3.750 -1.267 1.00 0.00 H new ATOM 0 HA PHE A 174 -10.600 -5.600 -0.936 1.00 0.00 H new ATOM 0 HB2 PHE A 174 -12.245 -5.163 -2.961 1.00 0.00 H new ATOM 0 HB3 PHE A 174 -11.302 -3.714 -3.243 1.00 0.00 H new ATOM 0 HD1 PHE A 174 -11.240 -7.409 -3.241 1.00 0.00 H new ATOM 0 HD2 PHE A 174 -8.952 -3.846 -3.969 1.00 0.00 H new ATOM 0 HE1 PHE A 174 -9.513 -8.756 -4.403 1.00 0.00 H new ATOM 0 HE2 PHE A 174 -7.228 -5.193 -5.134 1.00 0.00 H new ATOM 0 HZ PHE A 174 -7.506 -7.647 -5.351 1.00 0.00 H new ATOM 105 N SER A 175 -10.120 -2.364 -0.999 1.00 0.00 N ATOM 106 CA SER A 175 -9.077 -1.314 -0.740 1.00 0.00 C ATOM 107 C SER A 175 -8.346 -1.582 0.581 1.00 0.00 C ATOM 108 O SER A 175 -7.177 -1.273 0.714 1.00 0.00 O ATOM 109 CB SER A 175 -9.814 0.025 -0.691 1.00 0.00 C ATOM 110 OG SER A 175 -8.980 1.031 -1.252 1.00 0.00 O ATOM 0 H SER A 175 -11.066 -2.003 -1.123 1.00 0.00 H new ATOM 0 HA SER A 175 -8.318 -1.316 -1.522 1.00 0.00 H new ATOM 0 HB2 SER A 175 -10.751 -0.040 -1.245 1.00 0.00 H new ATOM 0 HB3 SER A 175 -10.069 0.277 0.338 1.00 0.00 H new ATOM 0 HG SER A 175 -9.445 1.893 -1.226 1.00 0.00 H new ATOM 116 N ILE A 176 -9.025 -2.163 1.542 1.00 0.00 N ATOM 117 CA ILE A 176 -8.387 -2.477 2.863 1.00 0.00 C ATOM 118 C ILE A 176 -7.213 -3.442 2.623 1.00 0.00 C ATOM 119 O ILE A 176 -6.144 -3.278 3.181 1.00 0.00 O ATOM 120 CB ILE A 176 -9.484 -3.141 3.720 1.00 0.00 C ATOM 121 CG1 ILE A 176 -10.632 -2.152 3.991 1.00 0.00 C ATOM 122 CG2 ILE A 176 -8.903 -3.617 5.058 1.00 0.00 C ATOM 123 CD1 ILE A 176 -10.116 -0.887 4.689 1.00 0.00 C ATOM 0 H ILE A 176 -10.005 -2.436 1.467 1.00 0.00 H new ATOM 0 HA ILE A 176 -7.997 -1.591 3.365 1.00 0.00 H new ATOM 0 HB ILE A 176 -9.870 -3.997 3.167 1.00 0.00 H new ATOM 0 HG12 ILE A 176 -11.113 -1.882 3.051 1.00 0.00 H new ATOM 0 HG13 ILE A 176 -11.390 -2.630 4.611 1.00 0.00 H new ATOM 0 HG21 ILE A 176 -9.690 -4.083 5.651 1.00 0.00 H new ATOM 0 HG22 ILE A 176 -8.110 -4.342 4.873 1.00 0.00 H new ATOM 0 HG23 ILE A 176 -8.496 -2.765 5.602 1.00 0.00 H new ATOM 0 HD11 ILE A 176 -10.948 -0.206 4.869 1.00 0.00 H new ATOM 0 HD12 ILE A 176 -9.657 -1.158 5.640 1.00 0.00 H new ATOM 0 HD13 ILE A 176 -9.376 -0.398 4.055 1.00 0.00 H new ATOM 135 N PHE A 177 -7.416 -4.433 1.780 1.00 0.00 N ATOM 136 CA PHE A 177 -6.339 -5.419 1.461 1.00 0.00 C ATOM 137 C PHE A 177 -5.256 -4.738 0.613 1.00 0.00 C ATOM 138 O PHE A 177 -4.098 -5.084 0.707 1.00 0.00 O ATOM 139 CB PHE A 177 -7.025 -6.540 0.670 1.00 0.00 C ATOM 140 CG PHE A 177 -6.218 -7.817 0.772 1.00 0.00 C ATOM 141 CD1 PHE A 177 -5.135 -8.036 -0.089 1.00 0.00 C ATOM 142 CD2 PHE A 177 -6.555 -8.783 1.729 1.00 0.00 C ATOM 143 CE1 PHE A 177 -4.391 -9.217 0.006 1.00 0.00 C ATOM 144 CE2 PHE A 177 -5.810 -9.965 1.824 1.00 0.00 C ATOM 145 CZ PHE A 177 -4.728 -10.181 0.963 1.00 0.00 C ATOM 0 H PHE A 177 -8.298 -4.598 1.295 1.00 0.00 H new ATOM 0 HA PHE A 177 -5.855 -5.809 2.356 1.00 0.00 H new ATOM 0 HB2 PHE A 177 -8.031 -6.705 1.055 1.00 0.00 H new ATOM 0 HB3 PHE A 177 -7.128 -6.248 -0.375 1.00 0.00 H new ATOM 0 HD1 PHE A 177 -4.874 -7.292 -0.827 1.00 0.00 H new ATOM 0 HD2 PHE A 177 -7.390 -8.616 2.394 1.00 0.00 H new ATOM 0 HE1 PHE A 177 -3.557 -9.385 -0.659 1.00 0.00 H new ATOM 0 HE2 PHE A 177 -6.070 -10.710 2.562 1.00 0.00 H new ATOM 0 HZ PHE A 177 -4.153 -11.092 1.037 1.00 0.00 H new ATOM 155 N LEU A 178 -5.623 -3.770 -0.203 1.00 0.00 N ATOM 156 CA LEU A 178 -4.625 -3.051 -1.055 1.00 0.00 C ATOM 157 C LEU A 178 -3.667 -2.260 -0.164 1.00 0.00 C ATOM 158 O LEU A 178 -2.472 -2.262 -0.385 1.00 0.00 O ATOM 159 CB LEU A 178 -5.430 -2.109 -1.961 1.00 0.00 C ATOM 160 CG LEU A 178 -4.869 -2.154 -3.386 1.00 0.00 C ATOM 161 CD1 LEU A 178 -5.830 -1.433 -4.335 1.00 0.00 C ATOM 162 CD2 LEU A 178 -3.497 -1.467 -3.430 1.00 0.00 C ATOM 0 H LEU A 178 -6.585 -3.448 -0.312 1.00 0.00 H new ATOM 0 HA LEU A 178 -4.026 -3.740 -1.651 1.00 0.00 H new ATOM 0 HB2 LEU A 178 -6.480 -2.402 -1.964 1.00 0.00 H new ATOM 0 HB3 LEU A 178 -5.384 -1.091 -1.574 1.00 0.00 H new ATOM 0 HG LEU A 178 -4.759 -3.194 -3.695 1.00 0.00 H new ATOM 0 HD11 LEU A 178 -5.432 -1.464 -5.349 1.00 0.00 H new ATOM 0 HD12 LEU A 178 -6.802 -1.925 -4.312 1.00 0.00 H new ATOM 0 HD13 LEU A 178 -5.941 -0.395 -4.021 1.00 0.00 H new ATOM 0 HD21 LEU A 178 -3.105 -1.503 -4.446 1.00 0.00 H new ATOM 0 HD22 LEU A 178 -3.600 -0.428 -3.117 1.00 0.00 H new ATOM 0 HD23 LEU A 178 -2.811 -1.982 -2.758 1.00 0.00 H new ATOM 174 N LEU A 179 -4.187 -1.606 0.845 1.00 0.00 N ATOM 175 CA LEU A 179 -3.312 -0.822 1.774 1.00 0.00 C ATOM 176 C LEU A 179 -2.479 -1.810 2.597 1.00 0.00 C ATOM 177 O LEU A 179 -1.284 -1.630 2.756 1.00 0.00 O ATOM 178 CB LEU A 179 -4.250 -0.002 2.672 1.00 0.00 C ATOM 179 CG LEU A 179 -3.668 1.397 2.898 1.00 0.00 C ATOM 180 CD1 LEU A 179 -4.751 2.322 3.458 1.00 0.00 C ATOM 181 CD2 LEU A 179 -2.507 1.320 3.897 1.00 0.00 C ATOM 0 H LEU A 179 -5.182 -1.581 1.067 1.00 0.00 H new ATOM 0 HA LEU A 179 -2.628 -0.156 1.247 1.00 0.00 H new ATOM 0 HB2 LEU A 179 -5.234 0.075 2.210 1.00 0.00 H new ATOM 0 HB3 LEU A 179 -4.385 -0.507 3.628 1.00 0.00 H new ATOM 0 HG LEU A 179 -3.307 1.789 1.947 1.00 0.00 H new ATOM 0 HD11 LEU A 179 -4.334 3.316 3.618 1.00 0.00 H new ATOM 0 HD12 LEU A 179 -5.578 2.385 2.750 1.00 0.00 H new ATOM 0 HD13 LEU A 179 -5.114 1.925 4.406 1.00 0.00 H new ATOM 0 HD21 LEU A 179 -2.096 2.317 4.055 1.00 0.00 H new ATOM 0 HD22 LEU A 179 -2.869 0.922 4.845 1.00 0.00 H new ATOM 0 HD23 LEU A 179 -1.730 0.666 3.502 1.00 0.00 H new ATOM 193 N ALA A 180 -3.102 -2.857 3.100 1.00 0.00 N ATOM 194 CA ALA A 180 -2.355 -3.882 3.897 1.00 0.00 C ATOM 195 C ALA A 180 -1.282 -4.500 2.991 1.00 0.00 C ATOM 196 O ALA A 180 -0.144 -4.673 3.392 1.00 0.00 O ATOM 197 CB ALA A 180 -3.393 -4.930 4.312 1.00 0.00 C ATOM 0 H ALA A 180 -4.099 -3.043 2.990 1.00 0.00 H new ATOM 0 HA ALA A 180 -1.863 -3.467 4.776 1.00 0.00 H new ATOM 0 HB1 ALA A 180 -2.908 -5.710 4.900 1.00 0.00 H new ATOM 0 HB2 ALA A 180 -4.170 -4.455 4.910 1.00 0.00 H new ATOM 0 HB3 ALA A 180 -3.840 -5.372 3.421 1.00 0.00 H new ATOM 203 N LEU A 181 -1.646 -4.811 1.764 1.00 0.00 N ATOM 204 CA LEU A 181 -0.665 -5.401 0.800 1.00 0.00 C ATOM 205 C LEU A 181 0.399 -4.348 0.465 1.00 0.00 C ATOM 206 O LEU A 181 1.573 -4.660 0.425 1.00 0.00 O ATOM 207 CB LEU A 181 -1.483 -5.794 -0.444 1.00 0.00 C ATOM 208 CG LEU A 181 -0.671 -6.674 -1.415 1.00 0.00 C ATOM 209 CD1 LEU A 181 0.316 -5.819 -2.217 1.00 0.00 C ATOM 210 CD2 LEU A 181 0.096 -7.757 -0.648 1.00 0.00 C ATOM 0 H LEU A 181 -2.586 -4.679 1.391 1.00 0.00 H new ATOM 0 HA LEU A 181 -0.146 -6.271 1.203 1.00 0.00 H new ATOM 0 HB2 LEU A 181 -2.380 -6.329 -0.134 1.00 0.00 H new ATOM 0 HB3 LEU A 181 -1.812 -4.893 -0.961 1.00 0.00 H new ATOM 0 HG LEU A 181 -1.370 -7.152 -2.102 1.00 0.00 H new ATOM 0 HD11 LEU A 181 0.881 -6.457 -2.897 1.00 0.00 H new ATOM 0 HD12 LEU A 181 -0.232 -5.072 -2.791 1.00 0.00 H new ATOM 0 HD13 LEU A 181 1.003 -5.319 -1.534 1.00 0.00 H new ATOM 0 HD21 LEU A 181 0.663 -8.368 -1.350 1.00 0.00 H new ATOM 0 HD22 LEU A 181 0.780 -7.287 0.059 1.00 0.00 H new ATOM 0 HD23 LEU A 181 -0.609 -8.387 -0.106 1.00 0.00 H new ATOM 222 N LEU A 182 -0.004 -3.110 0.237 1.00 0.00 N ATOM 223 CA LEU A 182 0.984 -2.025 -0.087 1.00 0.00 C ATOM 224 C LEU A 182 2.015 -1.881 1.046 1.00 0.00 C ATOM 225 O LEU A 182 3.182 -1.656 0.781 1.00 0.00 O ATOM 226 CB LEU A 182 0.159 -0.740 -0.247 1.00 0.00 C ATOM 227 CG LEU A 182 1.059 0.421 -0.688 1.00 0.00 C ATOM 228 CD1 LEU A 182 0.505 1.054 -1.966 1.00 0.00 C ATOM 229 CD2 LEU A 182 1.106 1.478 0.420 1.00 0.00 C ATOM 0 H LEU A 182 -0.978 -2.808 0.262 1.00 0.00 H new ATOM 0 HA LEU A 182 1.545 -2.248 -0.994 1.00 0.00 H new ATOM 0 HB2 LEU A 182 -0.630 -0.896 -0.982 1.00 0.00 H new ATOM 0 HB3 LEU A 182 -0.328 -0.493 0.696 1.00 0.00 H new ATOM 0 HG LEU A 182 2.063 0.042 -0.880 1.00 0.00 H new ATOM 0 HD11 LEU A 182 1.149 1.878 -2.273 1.00 0.00 H new ATOM 0 HD12 LEU A 182 0.471 0.305 -2.758 1.00 0.00 H new ATOM 0 HD13 LEU A 182 -0.501 1.430 -1.779 1.00 0.00 H new ATOM 0 HD21 LEU A 182 1.745 2.304 0.108 1.00 0.00 H new ATOM 0 HD22 LEU A 182 0.099 1.850 0.611 1.00 0.00 H new ATOM 0 HD23 LEU A 182 1.507 1.033 1.331 1.00 0.00 H new ATOM 241 N SER A 183 1.602 -2.020 2.290 1.00 0.00 N ATOM 242 CA SER A 183 2.573 -1.904 3.433 1.00 0.00 C ATOM 243 C SER A 183 3.614 -3.026 3.328 1.00 0.00 C ATOM 244 O SER A 183 4.789 -2.822 3.573 1.00 0.00 O ATOM 245 CB SER A 183 1.739 -2.049 4.714 1.00 0.00 C ATOM 246 OG SER A 183 2.578 -1.871 5.854 1.00 0.00 O ATOM 0 H SER A 183 0.637 -2.208 2.562 1.00 0.00 H new ATOM 0 HA SER A 183 3.109 -0.955 3.427 1.00 0.00 H new ATOM 0 HB2 SER A 183 0.936 -1.312 4.722 1.00 0.00 H new ATOM 0 HB3 SER A 183 1.270 -3.032 4.745 1.00 0.00 H new ATOM 0 HG SER A 183 2.044 -1.962 6.671 1.00 0.00 H new ATOM 252 N CYS A 184 3.171 -4.199 2.947 1.00 0.00 N ATOM 253 CA CYS A 184 4.089 -5.375 2.791 1.00 0.00 C ATOM 254 C CYS A 184 5.066 -5.168 1.616 1.00 0.00 C ATOM 255 O CYS A 184 6.031 -5.892 1.493 1.00 0.00 O ATOM 256 CB CYS A 184 3.178 -6.579 2.527 1.00 0.00 C ATOM 257 SG CYS A 184 2.423 -7.124 4.080 1.00 0.00 S ATOM 0 H CYS A 184 2.193 -4.396 2.733 1.00 0.00 H new ATOM 0 HA CYS A 184 4.703 -5.517 3.681 1.00 0.00 H new ATOM 0 HB2 CYS A 184 2.403 -6.311 1.809 1.00 0.00 H new ATOM 0 HB3 CYS A 184 3.753 -7.393 2.086 1.00 0.00 H new ATOM 0 HG CYS A 184 1.649 -8.144 3.852 1.00 0.00 H new ATOM 263 N ILE A 185 4.830 -4.195 0.762 1.00 0.00 N ATOM 264 CA ILE A 185 5.746 -3.936 -0.398 1.00 0.00 C ATOM 265 C ILE A 185 6.717 -2.798 -0.061 1.00 0.00 C ATOM 266 O ILE A 185 7.860 -2.795 -0.479 1.00 0.00 O ATOM 267 CB ILE A 185 4.837 -3.516 -1.566 1.00 0.00 C ATOM 268 CG1 ILE A 185 3.797 -4.607 -1.868 1.00 0.00 C ATOM 269 CG2 ILE A 185 5.677 -3.257 -2.822 1.00 0.00 C ATOM 270 CD1 ILE A 185 4.479 -5.957 -2.112 1.00 0.00 C ATOM 0 H ILE A 185 4.032 -3.563 0.821 1.00 0.00 H new ATOM 0 HA ILE A 185 6.340 -4.817 -0.642 1.00 0.00 H new ATOM 0 HB ILE A 185 4.318 -2.602 -1.278 1.00 0.00 H new ATOM 0 HG12 ILE A 185 3.100 -4.692 -1.034 1.00 0.00 H new ATOM 0 HG13 ILE A 185 3.213 -4.326 -2.744 1.00 0.00 H new ATOM 0 HG21 ILE A 185 5.023 -2.960 -3.642 1.00 0.00 H new ATOM 0 HG22 ILE A 185 6.393 -2.460 -2.623 1.00 0.00 H new ATOM 0 HG23 ILE A 185 6.213 -4.166 -3.095 1.00 0.00 H new ATOM 0 HD11 ILE A 185 3.723 -6.713 -2.324 1.00 0.00 H new ATOM 0 HD12 ILE A 185 5.157 -5.874 -2.961 1.00 0.00 H new ATOM 0 HD13 ILE A 185 5.043 -6.246 -1.225 1.00 0.00 H new ATOM 282 N THR A 186 6.251 -1.832 0.684 1.00 0.00 N ATOM 283 CA THR A 186 7.096 -0.655 1.071 1.00 0.00 C ATOM 284 C THR A 186 8.103 -0.991 2.187 1.00 0.00 C ATOM 285 O THR A 186 9.214 -0.495 2.168 1.00 0.00 O ATOM 286 CB THR A 186 6.101 0.417 1.536 1.00 0.00 C ATOM 287 OG1 THR A 186 5.131 0.636 0.518 1.00 0.00 O ATOM 288 CG2 THR A 186 6.831 1.732 1.822 1.00 0.00 C ATOM 0 H THR A 186 5.300 -1.805 1.051 1.00 0.00 H new ATOM 0 HA THR A 186 7.705 -0.322 0.231 1.00 0.00 H new ATOM 0 HB THR A 186 5.614 0.072 2.448 1.00 0.00 H new ATOM 0 HG1 THR A 186 4.453 -0.070 0.555 1.00 0.00 H new ATOM 0 HG21 THR A 186 6.113 2.483 2.151 1.00 0.00 H new ATOM 0 HG22 THR A 186 7.574 1.573 2.604 1.00 0.00 H new ATOM 0 HG23 THR A 186 7.327 2.077 0.915 1.00 0.00 H new ATOM 296 N VAL A 187 7.744 -1.804 3.158 1.00 0.00 N ATOM 297 CA VAL A 187 8.725 -2.122 4.255 1.00 0.00 C ATOM 298 C VAL A 187 9.931 -2.971 3.778 1.00 0.00 C ATOM 299 O VAL A 187 11.028 -2.709 4.234 1.00 0.00 O ATOM 300 CB VAL A 187 7.963 -2.790 5.422 1.00 0.00 C ATOM 301 CG1 VAL A 187 6.908 -1.827 5.975 1.00 0.00 C ATOM 302 CG2 VAL A 187 7.267 -4.088 4.998 1.00 0.00 C ATOM 0 H VAL A 187 6.832 -2.254 3.240 1.00 0.00 H new ATOM 0 HA VAL A 187 9.170 -1.188 4.597 1.00 0.00 H new ATOM 0 HB VAL A 187 8.702 -3.033 6.185 1.00 0.00 H new ATOM 0 HG11 VAL A 187 6.375 -2.304 6.797 1.00 0.00 H new ATOM 0 HG12 VAL A 187 7.396 -0.921 6.336 1.00 0.00 H new ATOM 0 HG13 VAL A 187 6.202 -1.569 5.186 1.00 0.00 H new ATOM 0 HG21 VAL A 187 6.746 -4.518 5.854 1.00 0.00 H new ATOM 0 HG22 VAL A 187 6.549 -3.874 4.206 1.00 0.00 H new ATOM 0 HG23 VAL A 187 8.010 -4.797 4.632 1.00 0.00 H new ATOM 312 N PRO A 188 9.744 -3.946 2.895 1.00 0.00 N ATOM 313 CA PRO A 188 10.908 -4.764 2.435 1.00 0.00 C ATOM 314 C PRO A 188 11.835 -3.956 1.517 1.00 0.00 C ATOM 315 O PRO A 188 13.044 -4.093 1.582 1.00 0.00 O ATOM 316 CB PRO A 188 10.274 -5.925 1.674 1.00 0.00 C ATOM 317 CG PRO A 188 8.955 -5.404 1.218 1.00 0.00 C ATOM 318 CD PRO A 188 8.503 -4.396 2.241 1.00 0.00 C ATOM 0 HA PRO A 188 11.530 -5.094 3.267 1.00 0.00 H new ATOM 0 HB2 PRO A 188 10.893 -6.230 0.830 1.00 0.00 H new ATOM 0 HB3 PRO A 188 10.155 -6.799 2.314 1.00 0.00 H new ATOM 0 HG2 PRO A 188 9.042 -4.943 0.234 1.00 0.00 H new ATOM 0 HG3 PRO A 188 8.231 -6.214 1.128 1.00 0.00 H new ATOM 0 HD2 PRO A 188 7.978 -3.564 1.772 1.00 0.00 H new ATOM 0 HD3 PRO A 188 7.816 -4.842 2.960 1.00 0.00 H new ATOM 326 N VAL A 189 11.275 -3.126 0.671 1.00 0.00 N ATOM 327 CA VAL A 189 12.116 -2.306 -0.262 1.00 0.00 C ATOM 328 C VAL A 189 12.896 -1.224 0.501 1.00 0.00 C ATOM 329 O VAL A 189 14.008 -0.894 0.136 1.00 0.00 O ATOM 330 CB VAL A 189 11.149 -1.725 -1.314 1.00 0.00 C ATOM 331 CG1 VAL A 189 10.298 -0.593 -0.731 1.00 0.00 C ATOM 332 CG2 VAL A 189 11.950 -1.191 -2.505 1.00 0.00 C ATOM 0 H VAL A 189 10.269 -2.979 0.585 1.00 0.00 H new ATOM 0 HA VAL A 189 12.881 -2.907 -0.753 1.00 0.00 H new ATOM 0 HB VAL A 189 10.481 -2.524 -1.634 1.00 0.00 H new ATOM 0 HG11 VAL A 189 9.629 -0.208 -1.500 1.00 0.00 H new ATOM 0 HG12 VAL A 189 9.710 -0.973 0.104 1.00 0.00 H new ATOM 0 HG13 VAL A 189 10.949 0.209 -0.382 1.00 0.00 H new ATOM 0 HG21 VAL A 189 11.267 -0.780 -3.248 1.00 0.00 H new ATOM 0 HG22 VAL A 189 12.629 -0.409 -2.165 1.00 0.00 H new ATOM 0 HG23 VAL A 189 12.525 -2.003 -2.950 1.00 0.00 H new ATOM 342 N SER A 190 12.329 -0.691 1.555 1.00 0.00 N ATOM 343 CA SER A 190 13.043 0.359 2.354 1.00 0.00 C ATOM 344 C SER A 190 14.219 -0.281 3.097 1.00 0.00 C ATOM 345 O SER A 190 15.294 0.285 3.186 1.00 0.00 O ATOM 346 CB SER A 190 12.014 0.916 3.343 1.00 0.00 C ATOM 347 OG SER A 190 11.166 1.839 2.670 1.00 0.00 O ATOM 0 H SER A 190 11.401 -0.937 1.899 1.00 0.00 H new ATOM 0 HA SER A 190 13.443 1.154 1.724 1.00 0.00 H new ATOM 0 HB2 SER A 190 11.423 0.104 3.766 1.00 0.00 H new ATOM 0 HB3 SER A 190 12.520 1.408 4.173 1.00 0.00 H new ATOM 0 HG SER A 190 10.366 1.373 2.347 1.00 0.00 H new ATOM 353 N ALA A 191 14.007 -1.466 3.615 1.00 0.00 N ATOM 354 CA ALA A 191 15.086 -2.192 4.352 1.00 0.00 C ATOM 355 C ALA A 191 16.217 -2.549 3.384 1.00 0.00 C ATOM 356 O ALA A 191 17.374 -2.337 3.679 1.00 0.00 O ATOM 357 CB ALA A 191 14.430 -3.457 4.918 1.00 0.00 C ATOM 0 H ALA A 191 13.120 -1.967 3.557 1.00 0.00 H new ATOM 0 HA ALA A 191 15.519 -1.588 5.149 1.00 0.00 H new ATOM 0 HB1 ALA A 191 15.171 -4.035 5.471 1.00 0.00 H new ATOM 0 HB2 ALA A 191 13.616 -3.177 5.586 1.00 0.00 H new ATOM 0 HB3 ALA A 191 14.037 -4.060 4.100 1.00 0.00 H new ATOM 363 N ALA A 192 15.868 -3.074 2.234 1.00 0.00 N ATOM 364 CA ALA A 192 16.892 -3.454 1.202 1.00 0.00 C ATOM 365 C ALA A 192 17.747 -2.239 0.801 1.00 0.00 C ATOM 366 O ALA A 192 18.901 -2.383 0.442 1.00 0.00 O ATOM 367 CB ALA A 192 16.095 -3.975 0.003 1.00 0.00 C ATOM 0 H ALA A 192 14.903 -3.259 1.960 1.00 0.00 H new ATOM 0 HA ALA A 192 17.583 -4.205 1.584 1.00 0.00 H new ATOM 0 HB1 ALA A 192 16.782 -4.271 -0.790 1.00 0.00 H new ATOM 0 HB2 ALA A 192 15.500 -4.836 0.308 1.00 0.00 H new ATOM 0 HB3 ALA A 192 15.434 -3.189 -0.364 1.00 0.00 H new ATOM 373 N GLN A 193 17.195 -1.046 0.865 1.00 0.00 N ATOM 374 CA GLN A 193 17.984 0.175 0.498 1.00 0.00 C ATOM 375 C GLN A 193 18.972 0.527 1.627 1.00 0.00 C ATOM 376 O GLN A 193 19.965 1.188 1.389 1.00 0.00 O ATOM 377 CB GLN A 193 16.959 1.299 0.302 1.00 0.00 C ATOM 378 CG GLN A 193 16.717 1.532 -1.196 1.00 0.00 C ATOM 379 CD GLN A 193 17.522 2.746 -1.676 1.00 0.00 C ATOM 380 OE1 GLN A 193 16.958 3.772 -2.000 1.00 0.00 O ATOM 381 NE2 GLN A 193 18.827 2.677 -1.739 1.00 0.00 N ATOM 0 H GLN A 193 16.234 -0.867 1.155 1.00 0.00 H new ATOM 0 HA GLN A 193 18.573 0.019 -0.406 1.00 0.00 H new ATOM 0 HB2 GLN A 193 16.022 1.038 0.794 1.00 0.00 H new ATOM 0 HB3 GLN A 193 17.319 2.216 0.768 1.00 0.00 H new ATOM 0 HG2 GLN A 193 17.007 0.646 -1.761 1.00 0.00 H new ATOM 0 HG3 GLN A 193 15.655 1.694 -1.380 1.00 0.00 H new ATOM 0 HE21 GLN A 193 19.306 1.818 -1.468 1.00 0.00 H new ATOM 0 HE22 GLN A 193 19.365 3.482 -2.059 1.00 0.00 H new ATOM 390 N VAL A 194 18.710 0.091 2.842 1.00 0.00 N ATOM 391 CA VAL A 194 19.629 0.393 3.987 1.00 0.00 C ATOM 392 C VAL A 194 20.582 -0.786 4.205 1.00 0.00 C ATOM 393 O VAL A 194 21.787 -0.623 4.226 1.00 0.00 O ATOM 394 CB VAL A 194 18.731 0.596 5.220 1.00 0.00 C ATOM 395 CG1 VAL A 194 19.581 1.027 6.419 1.00 0.00 C ATOM 396 CG2 VAL A 194 17.682 1.677 4.940 1.00 0.00 C ATOM 0 H VAL A 194 17.891 -0.465 3.088 1.00 0.00 H new ATOM 0 HA VAL A 194 20.235 1.279 3.797 1.00 0.00 H new ATOM 0 HB VAL A 194 18.231 -0.347 5.442 1.00 0.00 H new ATOM 0 HG11 VAL A 194 18.939 1.169 7.288 1.00 0.00 H new ATOM 0 HG12 VAL A 194 20.321 0.256 6.636 1.00 0.00 H new ATOM 0 HG13 VAL A 194 20.089 1.963 6.187 1.00 0.00 H new ATOM 0 HG21 VAL A 194 17.053 1.811 5.820 1.00 0.00 H new ATOM 0 HG22 VAL A 194 18.182 2.617 4.705 1.00 0.00 H new ATOM 0 HG23 VAL A 194 17.064 1.374 4.095 1.00 0.00 H new ATOM 406 N LYS A 195 20.031 -1.960 4.367 1.00 0.00 N ATOM 407 CA LYS A 195 20.866 -3.187 4.588 1.00 0.00 C ATOM 408 C LYS A 195 21.019 -4.007 3.296 1.00 0.00 C ATOM 409 O LYS A 195 22.076 -4.586 3.120 1.00 0.00 O ATOM 410 CB LYS A 195 20.157 -3.998 5.690 1.00 0.00 C ATOM 411 CG LYS A 195 18.829 -4.591 5.193 1.00 0.00 C ATOM 412 CD LYS A 195 19.025 -6.052 4.772 1.00 0.00 C ATOM 413 CE LYS A 195 18.960 -6.966 6.000 1.00 0.00 C ATOM 414 NZ LYS A 195 19.762 -8.173 5.640 1.00 0.00 N ATOM 415 OXT LYS A 195 20.087 -4.052 2.508 1.00 0.00 O ATOM 0 H LYS A 195 19.025 -2.127 4.356 1.00 0.00 H new ATOM 0 HA LYS A 195 21.879 -2.920 4.889 1.00 0.00 H new ATOM 0 HB2 LYS A 195 20.811 -4.802 6.028 1.00 0.00 H new ATOM 0 HB3 LYS A 195 19.970 -3.356 6.551 1.00 0.00 H new ATOM 0 HG2 LYS A 195 18.078 -4.530 5.980 1.00 0.00 H new ATOM 0 HG3 LYS A 195 18.456 -4.009 4.350 1.00 0.00 H new ATOM 0 HD2 LYS A 195 18.256 -6.338 4.055 1.00 0.00 H new ATOM 0 HD3 LYS A 195 19.987 -6.169 4.272 1.00 0.00 H new ATOM 0 HE2 LYS A 195 19.370 -6.471 6.880 1.00 0.00 H new ATOM 0 HE3 LYS A 195 17.930 -7.235 6.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 19.760 -8.841 6.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 19.345 -8.630 4.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 20.740 -7.890 5.429 1.00 0.00 H new TER 429 LYS A 195