USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 349 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 Set 1.1: A 197 CYS SG : rot 119:sc= 0.901 USER MOD Set 1.2: A 206 CYS SG : rot 128:sc= 0.474 USER MOD Set 1.3: A 212 CYS SG : rot 126:sc= 0.506 USER MOD Set 1.4: A 216 HIS : no HD1:sc= -0.824 X(o=1.1,f=1) USER MOD Set 2.1: A 159 CYS SG : rot 121:sc= 0.442 USER MOD Set 2.2: A 168 CYS SG : rot 125:sc= 0.593 USER MOD Set 2.3: A 174 CYS SG : rot 125:sc= 0.731 USER MOD Set 2.4: A 178 HIS : no HD1:sc= -0.366 K(o=1.4,f=0.39) USER MOD Single : A 155 LYS NZ :NH3+ 144:sc= 0.535 (180deg=0.0625) USER MOD Single : A 156 THR OG1 : rot 180:sc= 0 USER MOD Single : A 165 SER OG : rot 180:sc= 0 USER MOD Single : A 167 THR OG1 : rot 180:sc= 0 USER MOD Single : A 169 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 170 TYR OH : rot 180:sc= 0 USER MOD Single : A 173 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 175 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 199 THR OG1 : rot 180:sc= 0.00396 USER MOD Single : A 201 HIS : no HD1:sc= 0.409 K(o=0.41,f=-1.3) USER MOD Single : A 202 THR OG1 : rot 84:sc= 0.749 USER MOD Single : A 208 TYR OH : rot 180:sc= 0 USER MOD Single : A 213 HIS : no HD1:sc= 0 X(o=0,f=-0.016) USER MOD ----------------------------------------------------------------- ATOM 73 N LYS A 155 2.829 8.424 2.915 1.00 0.00 N ATOM 74 CA LYS A 155 1.910 8.099 1.784 1.00 0.00 C ATOM 75 C LYS A 155 1.889 6.570 1.529 1.00 0.00 C ATOM 76 O LYS A 155 1.689 6.142 0.394 1.00 0.00 O ATOM 77 CB LYS A 155 2.374 8.837 0.500 1.00 0.00 C ATOM 78 CG LYS A 155 2.594 10.351 0.594 1.00 0.00 C ATOM 79 CD LYS A 155 1.291 11.132 0.720 1.00 0.00 C ATOM 80 CE LYS A 155 1.544 12.630 0.550 1.00 0.00 C ATOM 81 NZ LYS A 155 0.275 13.382 0.503 1.00 0.00 N ATOM 0 HA LYS A 155 0.904 8.426 2.046 1.00 0.00 H new ATOM 0 HB2 LYS A 155 3.307 8.381 0.169 1.00 0.00 H new ATOM 0 HB3 LYS A 155 1.635 8.652 -0.280 1.00 0.00 H new ATOM 0 HG2 LYS A 155 3.227 10.569 1.454 1.00 0.00 H new ATOM 0 HG3 LYS A 155 3.131 10.691 -0.291 1.00 0.00 H new ATOM 0 HD2 LYS A 155 0.581 10.790 -0.033 1.00 0.00 H new ATOM 0 HD3 LYS A 155 0.839 10.942 1.694 1.00 0.00 H new ATOM 0 HE2 LYS A 155 2.156 12.994 1.375 1.00 0.00 H new ATOM 0 HE3 LYS A 155 2.108 12.805 -0.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 155 0.397 14.298 0.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 155 0.002 13.541 -0.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 155 -0.469 12.838 0.984 1.00 0.00 H new ATOM 95 N THR A 156 2.008 5.718 2.550 1.00 0.00 N ATOM 96 CA THR A 156 1.821 4.252 2.375 1.00 0.00 C ATOM 97 C THR A 156 0.364 3.875 2.686 1.00 0.00 C ATOM 98 O THR A 156 -0.039 2.735 2.447 1.00 0.00 O ATOM 99 CB THR A 156 2.762 3.490 3.321 1.00 0.00 C ATOM 100 OG1 THR A 156 2.588 3.822 4.680 1.00 0.00 O ATOM 101 CG2 THR A 156 4.222 3.736 2.934 1.00 0.00 C ATOM 0 H THR A 156 2.231 6.002 3.504 1.00 0.00 H new ATOM 0 HA THR A 156 2.052 3.983 1.344 1.00 0.00 H new ATOM 0 HB THR A 156 2.504 2.437 3.208 1.00 0.00 H new ATOM 0 HG1 THR A 156 3.214 3.302 5.226 1.00 0.00 H new ATOM 0 HG21 THR A 156 4.876 3.189 3.614 1.00 0.00 H new ATOM 0 HG22 THR A 156 4.391 3.392 1.913 1.00 0.00 H new ATOM 0 HG23 THR A 156 4.441 4.802 2.999 1.00 0.00 H new ATOM 109 N GLU A 157 -0.470 4.792 3.216 1.00 0.00 N ATOM 110 CA GLU A 157 -1.878 4.483 3.551 1.00 0.00 C ATOM 111 C GLU A 157 -2.798 5.593 3.003 1.00 0.00 C ATOM 112 O GLU A 157 -2.378 6.750 2.892 1.00 0.00 O ATOM 113 CB GLU A 157 -2.030 4.395 5.078 1.00 0.00 C ATOM 114 CG GLU A 157 -3.393 3.871 5.544 1.00 0.00 C ATOM 115 CD GLU A 157 -3.527 3.835 7.071 1.00 0.00 C ATOM 116 OE1 GLU A 157 -2.501 3.671 7.770 1.00 0.00 O ATOM 117 OE2 GLU A 157 -4.678 3.965 7.551 1.00 0.00 O ATOM 0 H GLU A 157 -0.195 5.752 3.422 1.00 0.00 H new ATOM 0 HA GLU A 157 -2.158 3.531 3.101 1.00 0.00 H new ATOM 0 HB2 GLU A 157 -1.249 3.745 5.473 1.00 0.00 H new ATOM 0 HB3 GLU A 157 -1.868 5.384 5.506 1.00 0.00 H new ATOM 0 HG2 GLU A 157 -4.180 4.501 5.130 1.00 0.00 H new ATOM 0 HG3 GLU A 157 -3.546 2.868 5.147 1.00 0.00 H new ATOM 124 N LEU A 158 -4.049 5.286 2.614 1.00 0.00 N ATOM 125 CA LEU A 158 -4.958 6.285 2.021 1.00 0.00 C ATOM 126 C LEU A 158 -5.342 7.343 3.071 1.00 0.00 C ATOM 127 O LEU A 158 -5.626 6.996 4.221 1.00 0.00 O ATOM 128 CB LEU A 158 -6.227 5.586 1.524 1.00 0.00 C ATOM 129 CG LEU A 158 -6.104 4.790 0.220 1.00 0.00 C ATOM 130 CD1 LEU A 158 -7.348 3.906 0.126 1.00 0.00 C ATOM 131 CD2 LEU A 158 -6.030 5.714 -1.002 1.00 0.00 C ATOM 0 H LEU A 158 -4.454 4.354 2.700 1.00 0.00 H new ATOM 0 HA LEU A 158 -4.452 6.774 1.189 1.00 0.00 H new ATOM 0 HB2 LEU A 158 -6.572 4.909 2.306 1.00 0.00 H new ATOM 0 HB3 LEU A 158 -7.002 6.341 1.391 1.00 0.00 H new ATOM 0 HG LEU A 158 -5.187 4.201 0.228 1.00 0.00 H new ATOM 0 HD11 LEU A 158 -7.307 3.317 -0.790 1.00 0.00 H new ATOM 0 HD12 LEU A 158 -7.385 3.238 0.986 1.00 0.00 H new ATOM 0 HD13 LEU A 158 -8.240 4.533 0.115 1.00 0.00 H new ATOM 0 HD21 LEU A 158 -5.943 5.113 -1.908 1.00 0.00 H new ATOM 0 HD22 LEU A 158 -6.934 6.321 -1.054 1.00 0.00 H new ATOM 0 HD23 LEU A 158 -5.160 6.365 -0.914 1.00 0.00 H new ATOM 143 N CYS A 159 -5.497 8.617 2.692 1.00 0.00 N ATOM 144 CA CYS A 159 -6.067 9.630 3.580 1.00 0.00 C ATOM 145 C CYS A 159 -7.598 9.500 3.578 1.00 0.00 C ATOM 146 O CYS A 159 -8.254 9.906 2.610 1.00 0.00 O ATOM 147 CB CYS A 159 -5.665 11.022 3.080 1.00 0.00 C ATOM 148 SG CYS A 159 -6.127 12.366 4.213 1.00 0.00 S ATOM 0 H CYS A 159 -5.234 8.969 1.772 1.00 0.00 H new ATOM 0 HA CYS A 159 -5.693 9.488 4.594 1.00 0.00 H new ATOM 0 HB2 CYS A 159 -4.587 11.045 2.924 1.00 0.00 H new ATOM 0 HB3 CYS A 159 -6.131 11.199 2.111 1.00 0.00 H new ATOM 0 HG CYS A 159 -5.060 13.013 4.576 1.00 0.00 H new ATOM 153 N ARG A 160 -8.217 8.869 4.593 1.00 0.00 N ATOM 154 CA ARG A 160 -9.666 8.572 4.562 1.00 0.00 C ATOM 155 C ARG A 160 -10.482 9.888 4.662 1.00 0.00 C ATOM 156 O ARG A 160 -11.492 10.029 3.977 1.00 0.00 O ATOM 157 CB ARG A 160 -10.035 7.644 5.735 1.00 0.00 C ATOM 158 CG ARG A 160 -9.025 6.559 6.127 1.00 0.00 C ATOM 159 CD ARG A 160 -8.670 5.598 4.987 1.00 0.00 C ATOM 160 NE ARG A 160 -7.698 4.596 5.453 1.00 0.00 N ATOM 161 CZ ARG A 160 -7.450 3.411 4.925 1.00 0.00 C ATOM 162 NH1 ARG A 160 -8.048 2.978 3.846 1.00 0.00 N ATOM 163 NH2 ARG A 160 -6.581 2.619 5.491 1.00 0.00 N ATOM 0 H ARG A 160 -7.743 8.556 5.440 1.00 0.00 H new ATOM 0 HA ARG A 160 -9.904 8.076 3.621 1.00 0.00 H new ATOM 0 HB2 ARG A 160 -10.217 8.266 6.611 1.00 0.00 H new ATOM 0 HB3 ARG A 160 -10.977 7.153 5.492 1.00 0.00 H new ATOM 0 HG2 ARG A 160 -8.113 7.038 6.483 1.00 0.00 H new ATOM 0 HG3 ARG A 160 -9.429 5.984 6.960 1.00 0.00 H new ATOM 0 HD2 ARG A 160 -9.571 5.102 4.626 1.00 0.00 H new ATOM 0 HD3 ARG A 160 -8.255 6.155 4.147 1.00 0.00 H new ATOM 0 HE ARG A 160 -7.153 4.845 6.279 1.00 0.00 H new ATOM 0 HH11 ARG A 160 -8.739 3.563 3.376 1.00 0.00 H new ATOM 0 HH12 ARG A 160 -7.824 2.055 3.474 1.00 0.00 H new ATOM 0 HH21 ARG A 160 -6.096 2.916 6.338 1.00 0.00 H new ATOM 0 HH22 ARG A 160 -6.387 1.703 5.087 1.00 0.00 H new ATOM 177 N PRO A 161 -10.073 10.893 5.486 1.00 0.00 N ATOM 178 CA PRO A 161 -10.791 12.177 5.569 1.00 0.00 C ATOM 179 C PRO A 161 -10.927 12.793 4.159 1.00 0.00 C ATOM 180 O PRO A 161 -11.991 13.318 3.814 1.00 0.00 O ATOM 181 CB PRO A 161 -10.010 13.130 6.474 1.00 0.00 C ATOM 182 CG PRO A 161 -9.238 12.149 7.353 1.00 0.00 C ATOM 183 CD PRO A 161 -8.955 10.963 6.425 1.00 0.00 C ATOM 0 HA PRO A 161 -11.786 12.012 5.982 1.00 0.00 H new ATOM 0 HB2 PRO A 161 -9.346 13.783 5.907 1.00 0.00 H new ATOM 0 HB3 PRO A 161 -10.668 13.774 7.058 1.00 0.00 H new ATOM 0 HG2 PRO A 161 -8.315 12.591 7.729 1.00 0.00 H new ATOM 0 HG3 PRO A 161 -9.823 11.846 8.221 1.00 0.00 H new ATOM 0 HD2 PRO A 161 -8.012 11.101 5.896 1.00 0.00 H new ATOM 0 HD3 PRO A 161 -8.868 10.037 6.994 1.00 0.00 H new ATOM 191 N PHE A 162 -9.897 12.723 3.297 1.00 0.00 N ATOM 192 CA PHE A 162 -9.979 13.271 1.938 1.00 0.00 C ATOM 193 C PHE A 162 -10.939 12.412 1.085 1.00 0.00 C ATOM 194 O PHE A 162 -11.728 12.955 0.317 1.00 0.00 O ATOM 195 CB PHE A 162 -8.582 13.266 1.300 1.00 0.00 C ATOM 196 CG PHE A 162 -8.516 14.007 -0.020 1.00 0.00 C ATOM 197 CD1 PHE A 162 -8.374 15.407 -0.030 1.00 0.00 C ATOM 198 CD2 PHE A 162 -8.616 13.306 -1.237 1.00 0.00 C ATOM 199 CE1 PHE A 162 -8.331 16.105 -1.250 1.00 0.00 C ATOM 200 CE2 PHE A 162 -8.572 14.003 -2.458 1.00 0.00 C ATOM 201 CZ PHE A 162 -8.429 15.403 -2.465 1.00 0.00 C ATOM 0 H PHE A 162 -9.000 12.292 3.520 1.00 0.00 H new ATOM 0 HA PHE A 162 -10.356 14.293 1.983 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -7.873 13.715 1.995 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -8.266 12.234 1.144 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -8.298 15.947 0.902 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -8.727 12.232 -1.233 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -8.223 17.180 -1.254 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -8.648 13.464 -3.391 1.00 0.00 H new ATOM 0 HZ PHE A 162 -8.395 15.938 -3.403 1.00 0.00 H new ATOM 211 N GLU A 163 -10.925 11.082 1.199 1.00 0.00 N ATOM 212 CA GLU A 163 -11.857 10.219 0.439 1.00 0.00 C ATOM 213 C GLU A 163 -13.313 10.484 0.898 1.00 0.00 C ATOM 214 O GLU A 163 -14.244 10.344 0.102 1.00 0.00 O ATOM 215 CB GLU A 163 -11.508 8.745 0.685 1.00 0.00 C ATOM 216 CG GLU A 163 -10.193 8.302 0.039 1.00 0.00 C ATOM 217 CD GLU A 163 -9.977 6.809 0.298 1.00 0.00 C ATOM 218 OE1 GLU A 163 -9.644 6.454 1.455 1.00 0.00 O ATOM 219 OE2 GLU A 163 -10.171 6.018 -0.655 1.00 0.00 O ATOM 0 H GLU A 163 -10.284 10.572 1.806 1.00 0.00 H new ATOM 0 HA GLU A 163 -11.767 10.445 -0.623 1.00 0.00 H new ATOM 0 HB2 GLU A 163 -11.451 8.570 1.759 1.00 0.00 H new ATOM 0 HB3 GLU A 163 -12.317 8.122 0.303 1.00 0.00 H new ATOM 0 HG2 GLU A 163 -10.218 8.496 -1.033 1.00 0.00 H new ATOM 0 HG3 GLU A 163 -9.362 8.877 0.448 1.00 0.00 H new ATOM 226 N GLU A 164 -13.561 10.816 2.172 1.00 0.00 N ATOM 227 CA GLU A 164 -14.936 10.942 2.694 1.00 0.00 C ATOM 228 C GLU A 164 -15.482 12.359 2.416 1.00 0.00 C ATOM 229 O GLU A 164 -16.657 12.505 2.068 1.00 0.00 O ATOM 230 CB GLU A 164 -14.932 10.685 4.212 1.00 0.00 C ATOM 231 CG GLU A 164 -14.718 9.209 4.590 1.00 0.00 C ATOM 232 CD GLU A 164 -15.916 8.333 4.201 1.00 0.00 C ATOM 233 OE1 GLU A 164 -16.906 8.310 4.972 1.00 0.00 O ATOM 234 OE2 GLU A 164 -15.852 7.685 3.129 1.00 0.00 O ATOM 0 H GLU A 164 -12.833 11.002 2.861 1.00 0.00 H new ATOM 0 HA GLU A 164 -15.574 10.211 2.197 1.00 0.00 H new ATOM 0 HB2 GLU A 164 -14.147 11.286 4.671 1.00 0.00 H new ATOM 0 HB3 GLU A 164 -15.879 11.024 4.631 1.00 0.00 H new ATOM 0 HG2 GLU A 164 -13.821 8.835 4.096 1.00 0.00 H new ATOM 0 HG3 GLU A 164 -14.547 9.132 5.664 1.00 0.00 H new ATOM 241 N SER A 165 -14.700 13.431 2.622 1.00 0.00 N ATOM 242 CA SER A 165 -15.238 14.821 2.570 1.00 0.00 C ATOM 243 C SER A 165 -14.555 15.618 1.438 1.00 0.00 C ATOM 244 O SER A 165 -14.979 16.736 1.134 1.00 0.00 O ATOM 245 CB SER A 165 -14.982 15.519 3.912 1.00 0.00 C ATOM 246 OG SER A 165 -15.686 14.877 4.966 1.00 0.00 O ATOM 0 H SER A 165 -13.702 13.375 2.825 1.00 0.00 H new ATOM 0 HA SER A 165 -16.310 14.778 2.375 1.00 0.00 H new ATOM 0 HB2 SER A 165 -13.914 15.515 4.129 1.00 0.00 H new ATOM 0 HB3 SER A 165 -15.291 16.562 3.847 1.00 0.00 H new ATOM 0 HG SER A 165 -15.504 15.340 5.810 1.00 0.00 H new ATOM 252 N GLY A 166 -13.520 15.088 0.771 1.00 0.00 N ATOM 253 CA GLY A 166 -12.881 15.783 -0.368 1.00 0.00 C ATOM 254 C GLY A 166 -11.983 16.927 0.146 1.00 0.00 C ATOM 255 O GLY A 166 -11.521 17.750 -0.648 1.00 0.00 O ATOM 0 H GLY A 166 -13.105 14.184 0.995 1.00 0.00 H new ATOM 0 HA2 GLY A 166 -12.287 15.077 -0.948 1.00 0.00 H new ATOM 0 HA3 GLY A 166 -13.645 16.182 -1.036 1.00 0.00 H new ATOM 259 N THR A 167 -11.721 17.037 1.461 1.00 0.00 N ATOM 260 CA THR A 167 -10.893 18.132 2.011 1.00 0.00 C ATOM 261 C THR A 167 -9.931 17.573 3.062 1.00 0.00 C ATOM 262 O THR A 167 -10.236 16.558 3.701 1.00 0.00 O ATOM 263 CB THR A 167 -11.806 19.193 2.661 1.00 0.00 C ATOM 264 OG1 THR A 167 -11.036 20.314 3.039 1.00 0.00 O ATOM 265 CG2 THR A 167 -12.588 18.727 3.896 1.00 0.00 C ATOM 0 H THR A 167 -12.069 16.384 2.163 1.00 0.00 H new ATOM 0 HA THR A 167 -10.320 18.590 1.205 1.00 0.00 H new ATOM 0 HB THR A 167 -12.545 19.425 1.894 1.00 0.00 H new ATOM 0 HG1 THR A 167 -11.618 20.987 3.450 1.00 0.00 H new ATOM 0 HG21 THR A 167 -13.197 19.549 4.273 1.00 0.00 H new ATOM 0 HG22 THR A 167 -13.234 17.892 3.624 1.00 0.00 H new ATOM 0 HG23 THR A 167 -11.890 18.408 4.670 1.00 0.00 H new ATOM 273 N CYS A 168 -8.769 18.198 3.302 1.00 0.00 N ATOM 274 CA CYS A 168 -7.841 17.750 4.343 1.00 0.00 C ATOM 275 C CYS A 168 -7.148 18.970 4.974 1.00 0.00 C ATOM 276 O CYS A 168 -6.546 19.780 4.259 1.00 0.00 O ATOM 277 CB CYS A 168 -6.791 16.823 3.724 1.00 0.00 C ATOM 278 SG CYS A 168 -5.850 16.060 5.073 1.00 0.00 S ATOM 0 H CYS A 168 -8.451 19.018 2.785 1.00 0.00 H new ATOM 0 HA CYS A 168 -8.391 17.210 5.114 1.00 0.00 H new ATOM 0 HB2 CYS A 168 -7.271 16.058 3.114 1.00 0.00 H new ATOM 0 HB3 CYS A 168 -6.127 17.385 3.067 1.00 0.00 H new ATOM 0 HG CYS A 168 -5.885 14.766 4.949 1.00 0.00 H new ATOM 283 N LYS A 169 -7.217 19.161 6.300 1.00 0.00 N ATOM 284 CA LYS A 169 -6.642 20.359 6.958 1.00 0.00 C ATOM 285 C LYS A 169 -5.109 20.314 6.887 1.00 0.00 C ATOM 286 O LYS A 169 -4.454 21.339 7.091 1.00 0.00 O ATOM 287 CB LYS A 169 -7.082 20.395 8.433 1.00 0.00 C ATOM 288 CG LYS A 169 -8.601 20.318 8.664 1.00 0.00 C ATOM 289 CD LYS A 169 -8.948 20.252 10.160 1.00 0.00 C ATOM 290 CE LYS A 169 -8.474 18.945 10.814 1.00 0.00 C ATOM 291 NZ LYS A 169 -8.881 18.886 12.234 1.00 0.00 N ATOM 0 H LYS A 169 -7.663 18.506 6.943 1.00 0.00 H new ATOM 0 HA LYS A 169 -6.999 21.252 6.445 1.00 0.00 H new ATOM 0 HB2 LYS A 169 -6.608 19.565 8.958 1.00 0.00 H new ATOM 0 HB3 LYS A 169 -6.708 21.313 8.885 1.00 0.00 H new ATOM 0 HG2 LYS A 169 -9.081 21.189 8.218 1.00 0.00 H new ATOM 0 HG3 LYS A 169 -9.001 19.439 8.159 1.00 0.00 H new ATOM 0 HD2 LYS A 169 -8.492 21.098 10.674 1.00 0.00 H new ATOM 0 HD3 LYS A 169 -10.027 20.347 10.285 1.00 0.00 H new ATOM 0 HE2 LYS A 169 -8.891 18.093 10.277 1.00 0.00 H new ATOM 0 HE3 LYS A 169 -7.389 18.869 10.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 169 -8.549 17.994 12.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 169 -8.463 19.687 12.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 169 -9.918 18.935 12.300 1.00 0.00 H new ATOM 305 N TYR A 170 -4.487 19.166 6.609 1.00 0.00 N ATOM 306 CA TYR A 170 -3.022 19.072 6.533 1.00 0.00 C ATOM 307 C TYR A 170 -2.545 19.486 5.119 1.00 0.00 C ATOM 308 O TYR A 170 -1.394 19.894 4.953 1.00 0.00 O ATOM 309 CB TYR A 170 -2.589 17.631 6.825 1.00 0.00 C ATOM 310 CG TYR A 170 -2.690 17.283 8.302 1.00 0.00 C ATOM 311 CD1 TYR A 170 -3.947 17.051 8.899 1.00 0.00 C ATOM 312 CD2 TYR A 170 -1.527 17.252 9.096 1.00 0.00 C ATOM 313 CE1 TYR A 170 -4.046 16.832 10.286 1.00 0.00 C ATOM 314 CE2 TYR A 170 -1.624 17.029 10.484 1.00 0.00 C ATOM 315 CZ TYR A 170 -2.884 16.826 11.086 1.00 0.00 C ATOM 316 OH TYR A 170 -2.987 16.629 12.430 1.00 0.00 O ATOM 0 H TYR A 170 -4.973 18.287 6.432 1.00 0.00 H new ATOM 0 HA TYR A 170 -2.576 19.740 7.270 1.00 0.00 H new ATOM 0 HB2 TYR A 170 -3.210 16.944 6.250 1.00 0.00 H new ATOM 0 HB3 TYR A 170 -1.561 17.488 6.490 1.00 0.00 H new ATOM 0 HD1 TYR A 170 -4.838 17.041 8.289 1.00 0.00 H new ATOM 0 HD2 TYR A 170 -0.559 17.399 8.640 1.00 0.00 H new ATOM 0 HE1 TYR A 170 -5.013 16.668 10.738 1.00 0.00 H new ATOM 0 HE2 TYR A 170 -0.730 17.013 11.090 1.00 0.00 H new ATOM 0 HH TYR A 170 -2.094 16.653 12.833 1.00 0.00 H new ATOM 326 N GLY A 171 -3.413 19.474 4.091 1.00 0.00 N ATOM 327 CA GLY A 171 -3.061 20.003 2.758 1.00 0.00 C ATOM 328 C GLY A 171 -1.836 19.259 2.198 1.00 0.00 C ATOM 329 O GLY A 171 -1.771 18.030 2.273 1.00 0.00 O ATOM 0 H GLY A 171 -4.362 19.105 4.156 1.00 0.00 H new ATOM 0 HA2 GLY A 171 -3.906 19.890 2.079 1.00 0.00 H new ATOM 0 HA3 GLY A 171 -2.848 21.070 2.827 1.00 0.00 H new ATOM 333 N GLU A 172 -0.857 19.951 1.602 1.00 0.00 N ATOM 334 CA GLU A 172 0.318 19.290 0.984 1.00 0.00 C ATOM 335 C GLU A 172 1.249 18.734 2.082 1.00 0.00 C ATOM 336 O GLU A 172 2.188 17.993 1.775 1.00 0.00 O ATOM 337 CB GLU A 172 1.090 20.311 0.126 1.00 0.00 C ATOM 338 CG GLU A 172 0.422 20.639 -1.221 1.00 0.00 C ATOM 339 CD GLU A 172 -0.934 21.349 -1.090 1.00 0.00 C ATOM 340 OE1 GLU A 172 -0.993 22.387 -0.388 1.00 0.00 O ATOM 341 OE2 GLU A 172 -1.921 20.849 -1.681 1.00 0.00 O ATOM 0 H GLU A 172 -0.848 20.968 1.530 1.00 0.00 H new ATOM 0 HA GLU A 172 -0.025 18.468 0.356 1.00 0.00 H new ATOM 0 HB2 GLU A 172 1.205 21.233 0.695 1.00 0.00 H new ATOM 0 HB3 GLU A 172 2.092 19.926 -0.063 1.00 0.00 H new ATOM 0 HG2 GLU A 172 1.095 21.267 -1.805 1.00 0.00 H new ATOM 0 HG3 GLU A 172 0.284 19.714 -1.781 1.00 0.00 H new ATOM 348 N LYS A 173 1.010 19.022 3.374 1.00 0.00 N ATOM 349 CA LYS A 173 1.828 18.458 4.468 1.00 0.00 C ATOM 350 C LYS A 173 1.167 17.175 5.004 1.00 0.00 C ATOM 351 O LYS A 173 1.686 16.564 5.942 1.00 0.00 O ATOM 352 CB LYS A 173 1.949 19.489 5.605 1.00 0.00 C ATOM 353 CG LYS A 173 2.768 20.729 5.221 1.00 0.00 C ATOM 354 CD LYS A 173 2.819 21.695 6.410 1.00 0.00 C ATOM 355 CE LYS A 173 3.770 22.861 6.140 1.00 0.00 C ATOM 356 NZ LYS A 173 3.719 23.846 7.241 1.00 0.00 N ATOM 0 H LYS A 173 0.261 19.639 3.687 1.00 0.00 H new ATOM 0 HA LYS A 173 2.821 18.219 4.088 1.00 0.00 H new ATOM 0 HB2 LYS A 173 0.950 19.803 5.909 1.00 0.00 H new ATOM 0 HB3 LYS A 173 2.410 19.012 6.470 1.00 0.00 H new ATOM 0 HG2 LYS A 173 3.778 20.436 4.933 1.00 0.00 H new ATOM 0 HG3 LYS A 173 2.320 21.221 4.358 1.00 0.00 H new ATOM 0 HD2 LYS A 173 1.819 22.078 6.613 1.00 0.00 H new ATOM 0 HD3 LYS A 173 3.142 21.159 7.303 1.00 0.00 H new ATOM 0 HE2 LYS A 173 4.788 22.487 6.027 1.00 0.00 H new ATOM 0 HE3 LYS A 173 3.502 23.345 5.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 173 4.372 24.629 7.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 173 2.751 24.217 7.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 173 3.997 23.386 8.131 1.00 0.00 H new ATOM 370 N CYS A 174 0.032 16.717 4.446 1.00 0.00 N ATOM 371 CA CYS A 174 -0.609 15.487 4.902 1.00 0.00 C ATOM 372 C CYS A 174 0.295 14.288 4.581 1.00 0.00 C ATOM 373 O CYS A 174 0.730 14.126 3.436 1.00 0.00 O ATOM 374 CB CYS A 174 -1.957 15.319 4.199 1.00 0.00 C ATOM 375 SG CYS A 174 -2.830 13.940 4.990 1.00 0.00 S ATOM 0 H CYS A 174 -0.454 17.185 3.681 1.00 0.00 H new ATOM 0 HA CYS A 174 -0.770 15.540 5.979 1.00 0.00 H new ATOM 0 HB2 CYS A 174 -2.543 16.235 4.274 1.00 0.00 H new ATOM 0 HB3 CYS A 174 -1.811 15.120 3.137 1.00 0.00 H new ATOM 0 HG CYS A 174 -3.997 14.342 5.398 1.00 0.00 H new ATOM 380 N GLN A 175 0.645 13.453 5.556 1.00 0.00 N ATOM 381 CA GLN A 175 1.558 12.337 5.337 1.00 0.00 C ATOM 382 C GLN A 175 0.785 11.127 4.755 1.00 0.00 C ATOM 383 O GLN A 175 1.344 10.037 4.652 1.00 0.00 O ATOM 384 CB GLN A 175 2.201 11.940 6.675 1.00 0.00 C ATOM 385 CG GLN A 175 3.017 13.056 7.351 1.00 0.00 C ATOM 386 CD GLN A 175 4.272 13.430 6.567 1.00 0.00 C ATOM 387 OE1 GLN A 175 4.295 14.346 5.757 1.00 0.00 O ATOM 388 NE2 GLN A 175 5.371 12.732 6.769 1.00 0.00 N ATOM 0 H GLN A 175 0.305 13.531 6.515 1.00 0.00 H new ATOM 0 HA GLN A 175 2.332 12.637 4.630 1.00 0.00 H new ATOM 0 HB2 GLN A 175 1.416 11.617 7.359 1.00 0.00 H new ATOM 0 HB3 GLN A 175 2.852 11.082 6.509 1.00 0.00 H new ATOM 0 HG2 GLN A 175 2.389 13.940 7.466 1.00 0.00 H new ATOM 0 HG3 GLN A 175 3.302 12.735 8.353 1.00 0.00 H new ATOM 0 HE21 GLN A 175 5.371 11.964 7.441 1.00 0.00 H new ATOM 0 HE22 GLN A 175 6.221 12.959 6.254 1.00 0.00 H new ATOM 397 N PHE A 176 -0.496 11.269 4.371 1.00 0.00 N ATOM 398 CA PHE A 176 -1.298 10.131 3.866 1.00 0.00 C ATOM 399 C PHE A 176 -1.707 10.391 2.402 1.00 0.00 C ATOM 400 O PHE A 176 -1.643 11.530 1.934 1.00 0.00 O ATOM 401 CB PHE A 176 -2.554 9.966 4.733 1.00 0.00 C ATOM 402 CG PHE A 176 -2.263 9.455 6.136 1.00 0.00 C ATOM 403 CD1 PHE A 176 -1.777 10.320 7.137 1.00 0.00 C ATOM 404 CD2 PHE A 176 -2.452 8.093 6.432 1.00 0.00 C ATOM 405 CE1 PHE A 176 -1.477 9.825 8.420 1.00 0.00 C ATOM 406 CE2 PHE A 176 -2.156 7.598 7.715 1.00 0.00 C ATOM 407 CZ PHE A 176 -1.677 8.465 8.711 1.00 0.00 C ATOM 0 H PHE A 176 -1.000 12.155 4.399 1.00 0.00 H new ATOM 0 HA PHE A 176 -0.702 9.219 3.914 1.00 0.00 H new ATOM 0 HB2 PHE A 176 -3.065 10.926 4.804 1.00 0.00 H new ATOM 0 HB3 PHE A 176 -3.238 9.276 4.239 1.00 0.00 H new ATOM 0 HD1 PHE A 176 -1.634 11.368 6.918 1.00 0.00 H new ATOM 0 HD2 PHE A 176 -2.826 7.424 5.671 1.00 0.00 H new ATOM 0 HE1 PHE A 176 -1.094 10.490 9.180 1.00 0.00 H new ATOM 0 HE2 PHE A 176 -2.297 6.550 7.935 1.00 0.00 H new ATOM 0 HZ PHE A 176 -1.463 8.087 9.700 1.00 0.00 H new ATOM 417 N ALA A 177 -2.064 9.366 1.624 1.00 0.00 N ATOM 418 CA ALA A 177 -2.260 9.512 0.174 1.00 0.00 C ATOM 419 C ALA A 177 -3.622 10.181 -0.111 1.00 0.00 C ATOM 420 O ALA A 177 -4.669 9.580 0.145 1.00 0.00 O ATOM 421 CB ALA A 177 -2.223 8.128 -0.483 1.00 0.00 C ATOM 0 H ALA A 177 -2.224 8.421 1.973 1.00 0.00 H new ATOM 0 HA ALA A 177 -1.465 10.136 -0.235 1.00 0.00 H new ATOM 0 HB1 ALA A 177 -2.368 8.232 -1.558 1.00 0.00 H new ATOM 0 HB2 ALA A 177 -1.258 7.660 -0.290 1.00 0.00 H new ATOM 0 HB3 ALA A 177 -3.017 7.507 -0.068 1.00 0.00 H new ATOM 427 N HIS A 178 -3.664 11.367 -0.731 1.00 0.00 N ATOM 428 CA HIS A 178 -4.926 11.948 -1.215 1.00 0.00 C ATOM 429 C HIS A 178 -5.313 11.293 -2.562 1.00 0.00 C ATOM 430 O HIS A 178 -6.500 11.216 -2.889 1.00 0.00 O ATOM 431 CB HIS A 178 -4.752 13.469 -1.410 1.00 0.00 C ATOM 432 CG HIS A 178 -4.573 14.254 -0.126 1.00 0.00 C ATOM 433 ND1 HIS A 178 -4.226 15.585 -0.021 1.00 0.00 N ATOM 434 CD2 HIS A 178 -4.777 13.791 1.144 1.00 0.00 C ATOM 435 CE1 HIS A 178 -4.227 15.907 1.288 1.00 0.00 C ATOM 436 NE2 HIS A 178 -4.566 14.843 2.032 1.00 0.00 N ATOM 0 H HIS A 178 -2.842 11.943 -0.910 1.00 0.00 H new ATOM 0 HA HIS A 178 -5.714 11.765 -0.484 1.00 0.00 H new ATOM 0 HB2 HIS A 178 -3.887 13.643 -2.050 1.00 0.00 H new ATOM 0 HB3 HIS A 178 -5.623 13.856 -1.939 1.00 0.00 H new ATOM 0 HD2 HIS A 178 -5.054 12.782 1.413 1.00 0.00 H new ATOM 0 HE1 HIS A 178 -3.989 16.884 1.682 1.00 0.00 H new ATOM 0 HE2 HIS A 178 -4.652 14.811 3.048 1.00 0.00 H new ATOM 444 N GLY A 179 -4.360 10.762 -3.346 1.00 0.00 N ATOM 445 CA GLY A 179 -4.682 10.010 -4.575 1.00 0.00 C ATOM 446 C GLY A 179 -3.803 8.754 -4.657 1.00 0.00 C ATOM 447 O GLY A 179 -2.706 8.731 -4.095 1.00 0.00 O ATOM 0 H GLY A 179 -3.361 10.838 -3.153 1.00 0.00 H new ATOM 0 HA2 GLY A 179 -5.735 9.729 -4.576 1.00 0.00 H new ATOM 0 HA3 GLY A 179 -4.519 10.638 -5.451 1.00 0.00 H new ATOM 724 N GLU A 195 3.570 -15.763 10.718 1.00 0.00 N ATOM 725 CA GLU A 195 3.018 -16.465 11.899 1.00 0.00 C ATOM 726 C GLU A 195 1.574 -15.985 12.163 1.00 0.00 C ATOM 727 O GLU A 195 1.252 -14.820 11.907 1.00 0.00 O ATOM 728 CB GLU A 195 3.890 -16.163 13.129 1.00 0.00 C ATOM 729 CG GLU A 195 5.225 -16.918 13.104 1.00 0.00 C ATOM 730 CD GLU A 195 6.092 -16.569 14.324 1.00 0.00 C ATOM 731 OE1 GLU A 195 5.581 -16.679 15.465 1.00 0.00 O ATOM 732 OE2 GLU A 195 7.275 -16.205 14.119 1.00 0.00 O ATOM 0 HA GLU A 195 3.013 -17.538 11.710 1.00 0.00 H new ATOM 0 HB2 GLU A 195 4.083 -15.091 13.179 1.00 0.00 H new ATOM 0 HB3 GLU A 195 3.342 -16.430 14.033 1.00 0.00 H new ATOM 0 HG2 GLU A 195 5.037 -17.991 13.085 1.00 0.00 H new ATOM 0 HG3 GLU A 195 5.766 -16.673 12.190 1.00 0.00 H new ATOM 739 N LEU A 196 0.678 -16.833 12.694 1.00 0.00 N ATOM 740 CA LEU A 196 -0.704 -16.423 13.014 1.00 0.00 C ATOM 741 C LEU A 196 -0.687 -15.359 14.124 1.00 0.00 C ATOM 742 O LEU A 196 0.048 -15.502 15.109 1.00 0.00 O ATOM 743 CB LEU A 196 -1.507 -17.649 13.491 1.00 0.00 C ATOM 744 CG LEU A 196 -1.684 -18.780 12.462 1.00 0.00 C ATOM 745 CD1 LEU A 196 -2.515 -19.904 13.084 1.00 0.00 C ATOM 746 CD2 LEU A 196 -2.388 -18.317 11.184 1.00 0.00 C ATOM 0 H LEU A 196 0.884 -17.808 12.912 1.00 0.00 H new ATOM 0 HA LEU A 196 -1.171 -16.006 12.122 1.00 0.00 H new ATOM 0 HB2 LEU A 196 -1.015 -18.060 14.373 1.00 0.00 H new ATOM 0 HB3 LEU A 196 -2.495 -17.312 13.805 1.00 0.00 H new ATOM 0 HG LEU A 196 -0.684 -19.121 12.192 1.00 0.00 H new ATOM 0 HD11 LEU A 196 -2.642 -20.707 12.358 1.00 0.00 H new ATOM 0 HD12 LEU A 196 -2.003 -20.290 13.966 1.00 0.00 H new ATOM 0 HD13 LEU A 196 -3.492 -19.517 13.372 1.00 0.00 H new ATOM 0 HD21 LEU A 196 -2.484 -19.157 10.497 1.00 0.00 H new ATOM 0 HD22 LEU A 196 -3.379 -17.936 11.432 1.00 0.00 H new ATOM 0 HD23 LEU A 196 -1.803 -17.527 10.712 1.00 0.00 H new ATOM 758 N CYS A 197 -1.502 -14.305 14.038 1.00 0.00 N ATOM 759 CA CYS A 197 -1.589 -13.298 15.096 1.00 0.00 C ATOM 760 C CYS A 197 -2.260 -13.907 16.336 1.00 0.00 C ATOM 761 O CYS A 197 -3.453 -14.230 16.306 1.00 0.00 O ATOM 762 CB CYS A 197 -2.408 -12.105 14.596 1.00 0.00 C ATOM 763 SG CYS A 197 -2.507 -10.778 15.831 1.00 0.00 S ATOM 0 H CYS A 197 -2.114 -14.127 13.242 1.00 0.00 H new ATOM 0 HA CYS A 197 -0.587 -12.962 15.362 1.00 0.00 H new ATOM 0 HB2 CYS A 197 -1.960 -11.716 13.682 1.00 0.00 H new ATOM 0 HB3 CYS A 197 -3.414 -12.438 14.341 1.00 0.00 H new ATOM 0 HG CYS A 197 -1.972 -9.696 15.349 1.00 0.00 H new ATOM 768 N ARG A 198 -1.540 -14.079 17.444 1.00 0.00 N ATOM 769 CA ARG A 198 -2.116 -14.634 18.688 1.00 0.00 C ATOM 770 C ARG A 198 -3.322 -13.798 19.118 1.00 0.00 C ATOM 771 O ARG A 198 -4.379 -14.351 19.393 1.00 0.00 O ATOM 772 CB ARG A 198 -1.051 -14.611 19.800 1.00 0.00 C ATOM 773 CG ARG A 198 0.104 -15.589 19.545 1.00 0.00 C ATOM 774 CD ARG A 198 1.276 -15.290 20.488 1.00 0.00 C ATOM 775 NE ARG A 198 2.449 -16.121 20.165 1.00 0.00 N ATOM 776 CZ ARG A 198 3.657 -16.010 20.692 1.00 0.00 C ATOM 777 NH1 ARG A 198 3.948 -15.129 21.615 1.00 0.00 N ATOM 778 NH2 ARG A 198 4.617 -16.807 20.306 1.00 0.00 N ATOM 0 H ARG A 198 -0.550 -13.843 17.514 1.00 0.00 H new ATOM 0 HA ARG A 198 -2.436 -15.661 18.510 1.00 0.00 H new ATOM 0 HB2 ARG A 198 -0.651 -13.601 19.892 1.00 0.00 H new ATOM 0 HB3 ARG A 198 -1.523 -14.855 20.752 1.00 0.00 H new ATOM 0 HG2 ARG A 198 -0.239 -16.613 19.694 1.00 0.00 H new ATOM 0 HG3 ARG A 198 0.433 -15.510 18.509 1.00 0.00 H new ATOM 0 HD2 ARG A 198 1.544 -14.236 20.416 1.00 0.00 H new ATOM 0 HD3 ARG A 198 0.972 -15.472 21.519 1.00 0.00 H new ATOM 0 HE ARG A 198 2.317 -16.853 19.467 1.00 0.00 H new ATOM 0 HH11 ARG A 198 3.229 -14.492 21.957 1.00 0.00 H new ATOM 0 HH12 ARG A 198 4.894 -15.080 21.993 1.00 0.00 H new ATOM 0 HH21 ARG A 198 4.436 -17.517 19.597 1.00 0.00 H new ATOM 0 HH22 ARG A 198 5.548 -16.719 20.714 1.00 0.00 H new ATOM 792 N THR A 199 -3.220 -12.467 19.198 1.00 0.00 N ATOM 793 CA THR A 199 -4.346 -11.616 19.648 1.00 0.00 C ATOM 794 C THR A 199 -5.572 -11.833 18.737 1.00 0.00 C ATOM 795 O THR A 199 -6.668 -12.072 19.238 1.00 0.00 O ATOM 796 CB THR A 199 -3.922 -10.135 19.604 1.00 0.00 C ATOM 797 OG1 THR A 199 -2.637 -9.980 20.181 1.00 0.00 O ATOM 798 CG2 THR A 199 -4.854 -9.229 20.405 1.00 0.00 C ATOM 0 H THR A 199 -2.374 -11.949 18.959 1.00 0.00 H new ATOM 0 HA THR A 199 -4.612 -11.888 20.669 1.00 0.00 H new ATOM 0 HB THR A 199 -3.945 -9.852 18.552 1.00 0.00 H new ATOM 0 HG1 THR A 199 -2.375 -9.036 20.147 1.00 0.00 H new ATOM 0 HG21 THR A 199 -4.506 -8.198 20.338 1.00 0.00 H new ATOM 0 HG22 THR A 199 -5.864 -9.298 20.001 1.00 0.00 H new ATOM 0 HG23 THR A 199 -4.858 -9.543 21.449 1.00 0.00 H new ATOM 806 N PHE A 200 -5.442 -11.807 17.406 1.00 0.00 N ATOM 807 CA PHE A 200 -6.605 -11.979 16.511 1.00 0.00 C ATOM 808 C PHE A 200 -7.166 -13.418 16.643 1.00 0.00 C ATOM 809 O PHE A 200 -8.382 -13.603 16.636 1.00 0.00 O ATOM 810 CB PHE A 200 -6.181 -11.718 15.061 1.00 0.00 C ATOM 811 CG PHE A 200 -7.332 -11.635 14.080 1.00 0.00 C ATOM 812 CD1 PHE A 200 -8.055 -10.434 13.949 1.00 0.00 C ATOM 813 CD2 PHE A 200 -7.682 -12.753 13.299 1.00 0.00 C ATOM 814 CE1 PHE A 200 -9.123 -10.352 13.037 1.00 0.00 C ATOM 815 CE2 PHE A 200 -8.750 -12.670 12.387 1.00 0.00 C ATOM 816 CZ PHE A 200 -9.471 -11.469 12.256 1.00 0.00 C ATOM 0 H PHE A 200 -4.554 -11.670 16.923 1.00 0.00 H new ATOM 0 HA PHE A 200 -7.382 -11.269 16.793 1.00 0.00 H new ATOM 0 HB2 PHE A 200 -5.618 -10.786 15.022 1.00 0.00 H new ATOM 0 HB3 PHE A 200 -5.505 -12.512 14.744 1.00 0.00 H new ATOM 0 HD1 PHE A 200 -7.790 -9.576 14.549 1.00 0.00 H new ATOM 0 HD2 PHE A 200 -7.130 -13.676 13.400 1.00 0.00 H new ATOM 0 HE1 PHE A 200 -9.677 -9.430 12.936 1.00 0.00 H new ATOM 0 HE2 PHE A 200 -9.016 -13.528 11.788 1.00 0.00 H new ATOM 0 HZ PHE A 200 -10.291 -11.405 11.556 1.00 0.00 H new ATOM 826 N HIS A 201 -6.335 -14.449 16.784 1.00 0.00 N ATOM 827 CA HIS A 201 -6.827 -15.850 16.859 1.00 0.00 C ATOM 828 C HIS A 201 -7.211 -16.213 18.331 1.00 0.00 C ATOM 829 O HIS A 201 -7.737 -17.302 18.574 1.00 0.00 O ATOM 830 CB HIS A 201 -5.727 -16.804 16.361 1.00 0.00 C ATOM 831 CG HIS A 201 -5.635 -16.817 14.848 1.00 0.00 C ATOM 832 ND1 HIS A 201 -6.102 -17.847 14.026 1.00 0.00 N ATOM 833 CD2 HIS A 201 -5.199 -15.793 14.055 1.00 0.00 C ATOM 834 CE1 HIS A 201 -5.938 -17.420 12.761 1.00 0.00 C ATOM 835 NE2 HIS A 201 -5.401 -16.188 12.750 1.00 0.00 N ATOM 0 H HIS A 201 -5.321 -14.356 16.850 1.00 0.00 H new ATOM 0 HA HIS A 201 -7.713 -15.950 16.231 1.00 0.00 H new ATOM 0 HB2 HIS A 201 -4.767 -16.503 16.781 1.00 0.00 H new ATOM 0 HB3 HIS A 201 -5.930 -17.812 16.721 1.00 0.00 H new ATOM 0 HD2 HIS A 201 -4.778 -14.856 14.387 1.00 0.00 H new ATOM 0 HE1 HIS A 201 -6.200 -17.986 11.880 1.00 0.00 H new ATOM 0 HE2 HIS A 201 -5.181 -15.640 11.919 1.00 0.00 H new ATOM 843 N THR A 202 -7.014 -15.327 19.323 1.00 0.00 N ATOM 844 CA THR A 202 -7.375 -15.634 20.748 1.00 0.00 C ATOM 845 C THR A 202 -8.510 -14.703 21.219 1.00 0.00 C ATOM 846 O THR A 202 -9.404 -15.146 21.942 1.00 0.00 O ATOM 847 CB THR A 202 -6.142 -15.441 21.651 1.00 0.00 C ATOM 848 OG1 THR A 202 -5.108 -16.311 21.243 1.00 0.00 O ATOM 849 CG2 THR A 202 -6.410 -15.756 23.124 1.00 0.00 C ATOM 0 H THR A 202 -6.613 -14.400 19.183 1.00 0.00 H new ATOM 0 HA THR A 202 -7.713 -16.668 20.811 1.00 0.00 H new ATOM 0 HB THR A 202 -5.872 -14.389 21.554 1.00 0.00 H new ATOM 0 HG1 THR A 202 -4.604 -15.899 20.510 1.00 0.00 H new ATOM 0 HG21 THR A 202 -5.499 -15.599 23.701 1.00 0.00 H new ATOM 0 HG22 THR A 202 -7.195 -15.100 23.499 1.00 0.00 H new ATOM 0 HG23 THR A 202 -6.727 -16.794 23.222 1.00 0.00 H new ATOM 857 N ILE A 203 -8.546 -13.425 20.815 1.00 0.00 N ATOM 858 CA ILE A 203 -9.643 -12.502 21.214 1.00 0.00 C ATOM 859 C ILE A 203 -10.642 -12.348 20.045 1.00 0.00 C ATOM 860 O ILE A 203 -11.720 -11.782 20.227 1.00 0.00 O ATOM 861 CB ILE A 203 -9.048 -11.107 21.583 1.00 0.00 C ATOM 862 CG1 ILE A 203 -7.719 -11.212 22.374 1.00 0.00 C ATOM 863 CG2 ILE A 203 -10.067 -10.327 22.443 1.00 0.00 C ATOM 864 CD1 ILE A 203 -7.192 -9.916 23.009 1.00 0.00 C ATOM 0 H ILE A 203 -7.838 -13.000 20.216 1.00 0.00 H new ATOM 0 HA ILE A 203 -10.162 -12.912 22.080 1.00 0.00 H new ATOM 0 HB ILE A 203 -8.841 -10.592 20.645 1.00 0.00 H new ATOM 0 HG12 ILE A 203 -7.851 -11.950 23.165 1.00 0.00 H new ATOM 0 HG13 ILE A 203 -6.952 -11.598 21.702 1.00 0.00 H new ATOM 0 HG21 ILE A 203 -9.654 -9.352 22.702 1.00 0.00 H new ATOM 0 HG22 ILE A 203 -10.990 -10.192 21.880 1.00 0.00 H new ATOM 0 HG23 ILE A 203 -10.277 -10.886 23.355 1.00 0.00 H new ATOM 0 HD11 ILE A 203 -6.259 -10.121 23.533 1.00 0.00 H new ATOM 0 HD12 ILE A 203 -7.015 -9.175 22.230 1.00 0.00 H new ATOM 0 HD13 ILE A 203 -7.928 -9.532 23.715 1.00 0.00 H new ATOM 876 N GLY A 204 -10.327 -12.820 18.827 1.00 0.00 N ATOM 877 CA GLY A 204 -11.186 -12.584 17.653 1.00 0.00 C ATOM 878 C GLY A 204 -10.995 -11.138 17.158 1.00 0.00 C ATOM 879 O GLY A 204 -11.772 -10.664 16.324 1.00 0.00 O ATOM 0 H GLY A 204 -9.488 -13.365 18.629 1.00 0.00 H new ATOM 0 HA2 GLY A 204 -10.936 -13.287 16.859 1.00 0.00 H new ATOM 0 HA3 GLY A 204 -12.231 -12.755 17.913 1.00 0.00 H new ATOM 883 N PHE A 205 -10.005 -10.386 17.666 1.00 0.00 N ATOM 884 CA PHE A 205 -9.809 -8.984 17.287 1.00 0.00 C ATOM 885 C PHE A 205 -8.337 -8.592 17.507 1.00 0.00 C ATOM 886 O PHE A 205 -7.618 -9.283 18.230 1.00 0.00 O ATOM 887 CB PHE A 205 -10.712 -8.092 18.154 1.00 0.00 C ATOM 888 CG PHE A 205 -10.579 -6.607 17.868 1.00 0.00 C ATOM 889 CD1 PHE A 205 -10.898 -6.104 16.591 1.00 0.00 C ATOM 890 CD2 PHE A 205 -10.059 -5.742 18.850 1.00 0.00 C ATOM 891 CE1 PHE A 205 -10.698 -4.742 16.301 1.00 0.00 C ATOM 892 CE2 PHE A 205 -9.859 -4.380 18.558 1.00 0.00 C ATOM 893 CZ PHE A 205 -10.179 -3.881 17.283 1.00 0.00 C ATOM 0 H PHE A 205 -9.326 -10.732 18.344 1.00 0.00 H new ATOM 0 HA PHE A 205 -10.065 -8.852 16.236 1.00 0.00 H new ATOM 0 HB2 PHE A 205 -11.750 -8.388 18.002 1.00 0.00 H new ATOM 0 HB3 PHE A 205 -10.480 -8.271 19.204 1.00 0.00 H new ATOM 0 HD1 PHE A 205 -11.296 -6.764 15.835 1.00 0.00 H new ATOM 0 HD2 PHE A 205 -9.813 -6.125 19.830 1.00 0.00 H new ATOM 0 HE1 PHE A 205 -10.944 -4.357 15.322 1.00 0.00 H new ATOM 0 HE2 PHE A 205 -9.460 -3.718 19.313 1.00 0.00 H new ATOM 0 HZ PHE A 205 -10.026 -2.836 17.058 1.00 0.00 H new ATOM 903 N CYS A 206 -7.853 -7.476 16.944 1.00 0.00 N ATOM 904 CA CYS A 206 -6.472 -7.033 17.152 1.00 0.00 C ATOM 905 C CYS A 206 -6.408 -5.489 17.080 1.00 0.00 C ATOM 906 O CYS A 206 -6.908 -4.895 16.115 1.00 0.00 O ATOM 907 CB CYS A 206 -5.580 -7.638 16.067 1.00 0.00 C ATOM 908 SG CYS A 206 -3.835 -7.253 16.350 1.00 0.00 S ATOM 0 H CYS A 206 -8.401 -6.864 16.340 1.00 0.00 H new ATOM 0 HA CYS A 206 -6.125 -7.361 18.132 1.00 0.00 H new ATOM 0 HB2 CYS A 206 -5.716 -8.719 16.044 1.00 0.00 H new ATOM 0 HB3 CYS A 206 -5.884 -7.258 15.092 1.00 0.00 H new ATOM 0 HG CYS A 206 -3.137 -8.349 16.312 1.00 0.00 H new ATOM 913 N PRO A 207 -5.816 -4.792 18.075 1.00 0.00 N ATOM 914 CA PRO A 207 -5.803 -3.329 18.104 1.00 0.00 C ATOM 915 C PRO A 207 -4.866 -2.786 17.005 1.00 0.00 C ATOM 916 O PRO A 207 -4.908 -1.592 16.696 1.00 0.00 O ATOM 917 CB PRO A 207 -5.308 -2.867 19.475 1.00 0.00 C ATOM 918 CG PRO A 207 -4.489 -4.082 19.931 1.00 0.00 C ATOM 919 CD PRO A 207 -5.183 -5.292 19.286 1.00 0.00 C ATOM 0 HA PRO A 207 -6.810 -2.952 17.924 1.00 0.00 H new ATOM 0 HB2 PRO A 207 -4.700 -1.964 19.409 1.00 0.00 H new ATOM 0 HB3 PRO A 207 -6.131 -2.648 20.156 1.00 0.00 H new ATOM 0 HG2 PRO A 207 -3.451 -4.003 19.607 1.00 0.00 H new ATOM 0 HG3 PRO A 207 -4.478 -4.166 21.018 1.00 0.00 H new ATOM 0 HD2 PRO A 207 -4.463 -6.077 19.055 1.00 0.00 H new ATOM 0 HD3 PRO A 207 -5.921 -5.725 19.962 1.00 0.00 H new ATOM 927 N TYR A 208 -4.030 -3.620 16.364 1.00 0.00 N ATOM 928 CA TYR A 208 -3.148 -3.156 15.280 1.00 0.00 C ATOM 929 C TYR A 208 -3.928 -3.150 13.945 1.00 0.00 C ATOM 930 O TYR A 208 -3.527 -2.465 13.000 1.00 0.00 O ATOM 931 CB TYR A 208 -1.936 -4.094 15.166 1.00 0.00 C ATOM 932 CG TYR A 208 -1.005 -4.082 16.371 1.00 0.00 C ATOM 933 CD1 TYR A 208 -1.354 -4.752 17.563 1.00 0.00 C ATOM 934 CD2 TYR A 208 0.221 -3.397 16.301 1.00 0.00 C ATOM 935 CE1 TYR A 208 -0.507 -4.707 18.686 1.00 0.00 C ATOM 936 CE2 TYR A 208 1.066 -3.340 17.424 1.00 0.00 C ATOM 937 CZ TYR A 208 0.708 -3.994 18.621 1.00 0.00 C ATOM 938 OH TYR A 208 1.542 -3.946 19.696 1.00 0.00 O ATOM 0 H TYR A 208 -3.947 -4.614 16.576 1.00 0.00 H new ATOM 0 HA TYR A 208 -2.803 -2.146 15.501 1.00 0.00 H new ATOM 0 HB2 TYR A 208 -2.295 -5.112 15.012 1.00 0.00 H new ATOM 0 HB3 TYR A 208 -1.364 -3.820 14.280 1.00 0.00 H new ATOM 0 HD1 TYR A 208 -2.280 -5.305 17.614 1.00 0.00 H new ATOM 0 HD2 TYR A 208 0.515 -2.913 15.381 1.00 0.00 H new ATOM 0 HE1 TYR A 208 -0.787 -5.217 19.596 1.00 0.00 H new ATOM 0 HE2 TYR A 208 1.995 -2.792 17.369 1.00 0.00 H new ATOM 0 HH TYR A 208 2.333 -3.412 19.473 1.00 0.00 H new ATOM 948 N GLY A 209 -5.073 -3.840 13.841 1.00 0.00 N ATOM 949 CA GLY A 209 -5.916 -3.787 12.632 1.00 0.00 C ATOM 950 C GLY A 209 -5.138 -4.352 11.424 1.00 0.00 C ATOM 951 O GLY A 209 -4.310 -5.252 11.589 1.00 0.00 O ATOM 0 H GLY A 209 -5.439 -4.442 14.578 1.00 0.00 H new ATOM 0 HA2 GLY A 209 -6.829 -4.362 12.789 1.00 0.00 H new ATOM 0 HA3 GLY A 209 -6.217 -2.759 12.433 1.00 0.00 H new ATOM 955 N PRO A 210 -5.377 -3.871 10.187 1.00 0.00 N ATOM 956 CA PRO A 210 -4.712 -4.405 8.998 1.00 0.00 C ATOM 957 C PRO A 210 -3.206 -4.044 9.025 1.00 0.00 C ATOM 958 O PRO A 210 -2.424 -4.607 8.254 1.00 0.00 O ATOM 959 CB PRO A 210 -5.363 -3.799 7.754 1.00 0.00 C ATOM 960 CG PRO A 210 -5.951 -2.501 8.322 1.00 0.00 C ATOM 961 CD PRO A 210 -6.307 -2.828 9.779 1.00 0.00 C ATOM 0 HA PRO A 210 -4.813 -5.490 8.980 1.00 0.00 H new ATOM 0 HB2 PRO A 210 -4.638 -3.610 6.962 1.00 0.00 H new ATOM 0 HB3 PRO A 210 -6.131 -4.449 7.334 1.00 0.00 H new ATOM 0 HG2 PRO A 210 -5.231 -1.684 8.266 1.00 0.00 H new ATOM 0 HG3 PRO A 210 -6.832 -2.189 7.761 1.00 0.00 H new ATOM 0 HD2 PRO A 210 -6.210 -1.947 10.413 1.00 0.00 H new ATOM 0 HD3 PRO A 210 -7.339 -3.169 9.863 1.00 0.00 H new ATOM 969 N ARG A 211 -2.747 -3.134 9.910 1.00 0.00 N ATOM 970 CA ARG A 211 -1.314 -2.774 10.000 1.00 0.00 C ATOM 971 C ARG A 211 -0.569 -3.802 10.881 1.00 0.00 C ATOM 972 O ARG A 211 0.630 -3.650 11.120 1.00 0.00 O ATOM 973 CB ARG A 211 -1.173 -1.372 10.619 1.00 0.00 C ATOM 974 CG ARG A 211 -2.068 -0.291 9.994 1.00 0.00 C ATOM 975 CD ARG A 211 -1.654 1.098 10.492 1.00 0.00 C ATOM 976 NE ARG A 211 -2.694 2.102 10.218 1.00 0.00 N ATOM 977 CZ ARG A 211 -3.707 2.438 10.999 1.00 0.00 C ATOM 978 NH1 ARG A 211 -3.881 1.937 12.196 1.00 0.00 N ATOM 979 NH2 ARG A 211 -4.590 3.301 10.580 1.00 0.00 N ATOM 0 H ARG A 211 -3.344 -2.636 10.570 1.00 0.00 H new ATOM 0 HA ARG A 211 -0.881 -2.777 9.000 1.00 0.00 H new ATOM 0 HB2 ARG A 211 -1.398 -1.437 11.683 1.00 0.00 H new ATOM 0 HB3 ARG A 211 -0.133 -1.056 10.532 1.00 0.00 H new ATOM 0 HG2 ARG A 211 -1.994 -0.332 8.907 1.00 0.00 H new ATOM 0 HG3 ARG A 211 -3.111 -0.480 10.250 1.00 0.00 H new ATOM 0 HD2 ARG A 211 -1.459 1.058 11.564 1.00 0.00 H new ATOM 0 HD3 ARG A 211 -0.723 1.396 10.009 1.00 0.00 H new ATOM 0 HE ARG A 211 -2.626 2.593 9.327 1.00 0.00 H new ATOM 0 HH11 ARG A 211 -3.218 1.255 12.565 1.00 0.00 H new ATOM 0 HH12 ARG A 211 -4.679 2.229 12.760 1.00 0.00 H new ATOM 0 HH21 ARG A 211 -4.498 3.715 9.652 1.00 0.00 H new ATOM 0 HH22 ARG A 211 -5.372 3.562 11.180 1.00 0.00 H new ATOM 993 N CYS A 212 -1.233 -4.854 11.392 1.00 0.00 N ATOM 994 CA CYS A 212 -0.572 -5.864 12.226 1.00 0.00 C ATOM 995 C CYS A 212 0.468 -6.632 11.386 1.00 0.00 C ATOM 996 O CYS A 212 0.214 -6.937 10.214 1.00 0.00 O ATOM 997 CB CYS A 212 -1.618 -6.840 12.763 1.00 0.00 C ATOM 998 SG CYS A 212 -0.880 -7.871 14.056 1.00 0.00 S ATOM 0 H CYS A 212 -2.227 -5.024 11.240 1.00 0.00 H new ATOM 0 HA CYS A 212 -0.068 -5.374 13.059 1.00 0.00 H new ATOM 0 HB2 CYS A 212 -2.470 -6.291 13.164 1.00 0.00 H new ATOM 0 HB3 CYS A 212 -1.994 -7.467 11.954 1.00 0.00 H new ATOM 0 HG CYS A 212 -1.604 -7.800 15.134 1.00 0.00 H new ATOM 1003 N HIS A 213 1.640 -6.977 11.933 1.00 0.00 N ATOM 1004 CA HIS A 213 2.681 -7.681 11.166 1.00 0.00 C ATOM 1005 C HIS A 213 2.444 -9.203 11.232 1.00 0.00 C ATOM 1006 O HIS A 213 3.301 -9.975 10.799 1.00 0.00 O ATOM 1007 CB HIS A 213 4.063 -7.353 11.754 1.00 0.00 C ATOM 1008 CG HIS A 213 4.395 -5.887 11.895 1.00 0.00 C ATOM 1009 ND1 HIS A 213 3.880 -4.838 11.128 1.00 0.00 N ATOM 1010 CD2 HIS A 213 5.216 -5.373 12.853 1.00 0.00 C ATOM 1011 CE1 HIS A 213 4.371 -3.713 11.671 1.00 0.00 C ATOM 1012 NE2 HIS A 213 5.185 -4.005 12.702 1.00 0.00 N ATOM 0 H HIS A 213 1.893 -6.782 12.902 1.00 0.00 H new ATOM 0 HA HIS A 213 2.639 -7.356 10.126 1.00 0.00 H new ATOM 0 HB2 HIS A 213 4.136 -7.817 12.737 1.00 0.00 H new ATOM 0 HB3 HIS A 213 4.822 -7.818 11.125 1.00 0.00 H new ATOM 0 HD2 HIS A 213 5.780 -5.929 13.587 1.00 0.00 H new ATOM 0 HE1 HIS A 213 4.145 -2.714 11.329 1.00 0.00 H new ATOM 0 HE2 HIS A 213 5.692 -3.329 13.273 1.00 0.00 H new ATOM 1020 N PHE A 214 1.304 -9.686 11.762 1.00 0.00 N ATOM 1021 CA PHE A 214 1.049 -11.134 11.889 1.00 0.00 C ATOM 1022 C PHE A 214 -0.227 -11.516 11.093 1.00 0.00 C ATOM 1023 O PHE A 214 -1.037 -10.644 10.764 1.00 0.00 O ATOM 1024 CB PHE A 214 0.865 -11.490 13.365 1.00 0.00 C ATOM 1025 CG PHE A 214 2.120 -11.297 14.195 1.00 0.00 C ATOM 1026 CD1 PHE A 214 3.059 -12.340 14.293 1.00 0.00 C ATOM 1027 CD2 PHE A 214 2.358 -10.079 14.862 1.00 0.00 C ATOM 1028 CE1 PHE A 214 4.226 -12.172 15.059 1.00 0.00 C ATOM 1029 CE2 PHE A 214 3.527 -9.909 15.626 1.00 0.00 C ATOM 1030 CZ PHE A 214 4.458 -10.956 15.728 1.00 0.00 C ATOM 0 H PHE A 214 0.547 -9.097 12.108 1.00 0.00 H new ATOM 0 HA PHE A 214 1.897 -11.687 11.486 1.00 0.00 H new ATOM 0 HB2 PHE A 214 0.066 -10.877 13.781 1.00 0.00 H new ATOM 0 HB3 PHE A 214 0.544 -12.529 13.443 1.00 0.00 H new ATOM 0 HD1 PHE A 214 2.883 -13.273 13.778 1.00 0.00 H new ATOM 0 HD2 PHE A 214 1.642 -9.274 14.787 1.00 0.00 H new ATOM 0 HE1 PHE A 214 4.944 -12.976 15.134 1.00 0.00 H new ATOM 0 HE2 PHE A 214 3.709 -8.973 16.134 1.00 0.00 H new ATOM 0 HZ PHE A 214 5.352 -10.828 16.320 1.00 0.00 H new ATOM 1040 N ILE A 215 -0.418 -12.791 10.715 1.00 0.00 N ATOM 1041 CA ILE A 215 -1.547 -13.196 9.842 1.00 0.00 C ATOM 1042 C ILE A 215 -2.872 -13.101 10.621 1.00 0.00 C ATOM 1043 O ILE A 215 -3.048 -13.791 11.629 1.00 0.00 O ATOM 1044 CB ILE A 215 -1.336 -14.656 9.361 1.00 0.00 C ATOM 1045 CG1 ILE A 215 0.006 -14.862 8.622 1.00 0.00 C ATOM 1046 CG2 ILE A 215 -2.502 -15.081 8.442 1.00 0.00 C ATOM 1047 CD1 ILE A 215 0.395 -16.338 8.454 1.00 0.00 C ATOM 0 H ILE A 215 0.189 -13.561 10.996 1.00 0.00 H new ATOM 0 HA ILE A 215 -1.587 -12.530 8.980 1.00 0.00 H new ATOM 0 HB ILE A 215 -1.309 -15.280 10.255 1.00 0.00 H new ATOM 0 HG12 ILE A 215 -0.055 -14.397 7.638 1.00 0.00 H new ATOM 0 HG13 ILE A 215 0.795 -14.347 9.169 1.00 0.00 H new ATOM 0 HG21 ILE A 215 -2.347 -16.107 8.108 1.00 0.00 H new ATOM 0 HG22 ILE A 215 -3.441 -15.016 8.992 1.00 0.00 H new ATOM 0 HG23 ILE A 215 -2.542 -14.420 7.576 1.00 0.00 H new ATOM 0 HD11 ILE A 215 1.347 -16.406 7.927 1.00 0.00 H new ATOM 0 HD12 ILE A 215 0.489 -16.803 9.435 1.00 0.00 H new ATOM 0 HD13 ILE A 215 -0.375 -16.854 7.880 1.00 0.00 H new ATOM 1059 N HIS A 216 -3.849 -12.314 10.164 1.00 0.00 N ATOM 1060 CA HIS A 216 -5.181 -12.279 10.787 1.00 0.00 C ATOM 1061 C HIS A 216 -6.098 -13.321 10.105 1.00 0.00 C ATOM 1062 O HIS A 216 -6.070 -14.499 10.471 1.00 0.00 O ATOM 1063 CB HIS A 216 -5.787 -10.867 10.629 1.00 0.00 C ATOM 1064 CG HIS A 216 -5.225 -9.840 11.578 1.00 0.00 C ATOM 1065 ND1 HIS A 216 -5.679 -8.549 11.724 1.00 0.00 N ATOM 1066 CD2 HIS A 216 -4.252 -10.046 12.517 1.00 0.00 C ATOM 1067 CE1 HIS A 216 -4.998 -7.996 12.743 1.00 0.00 C ATOM 1068 NE2 HIS A 216 -4.136 -8.878 13.266 1.00 0.00 N ATOM 0 H HIS A 216 -3.746 -11.690 9.364 1.00 0.00 H new ATOM 0 HA HIS A 216 -5.094 -12.516 11.847 1.00 0.00 H new ATOM 0 HB2 HIS A 216 -5.624 -10.527 9.606 1.00 0.00 H new ATOM 0 HB3 HIS A 216 -6.865 -10.929 10.776 1.00 0.00 H new ATOM 0 HD2 HIS A 216 -3.678 -10.951 12.653 1.00 0.00 H new ATOM 0 HE1 HIS A 216 -5.128 -6.982 13.091 1.00 0.00 H new ATOM 0 HE2 HIS A 216 -3.514 -8.724 14.060 1.00 0.00 H new