USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 172 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 216 THR OG1 : rot 180:sc= 0 USER MOD Single : A 218 MET CE :methyl 160:sc= -0.0775 (180deg=-0.628) USER MOD Single : A 219 THR OG1 : rot 68:sc= 1.1 USER MOD Single : A 228 SER OG : rot 70:sc= 0.303 USER MOD Single : A 231 SER OG : rot 72:sc= 0.368 USER MOD Single : A 233 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 124 N TRP A 213 6.603 -0.696 8.773 1.00 0.00 N ATOM 125 CA TRP A 213 7.198 -0.978 7.487 1.00 0.00 C ATOM 126 C TRP A 213 6.210 -1.761 6.664 1.00 0.00 C ATOM 127 O TRP A 213 6.035 -1.503 5.476 1.00 0.00 O ATOM 128 CB TRP A 213 8.502 -1.797 7.592 1.00 0.00 C ATOM 129 CG TRP A 213 9.153 -2.070 6.253 1.00 0.00 C ATOM 130 CD1 TRP A 213 9.198 -3.245 5.557 1.00 0.00 C ATOM 131 CD2 TRP A 213 9.862 -1.102 5.446 1.00 0.00 C ATOM 132 NE1 TRP A 213 9.882 -3.074 4.385 1.00 0.00 N ATOM 133 CE2 TRP A 213 10.295 -1.768 4.301 1.00 0.00 C ATOM 134 CE3 TRP A 213 10.141 0.224 5.620 1.00 0.00 C ATOM 135 CZ2 TRP A 213 11.002 -1.127 3.328 1.00 0.00 C ATOM 136 CZ3 TRP A 213 10.857 0.878 4.638 1.00 0.00 C ATOM 137 CH2 TRP A 213 11.283 0.210 3.504 1.00 0.00 C ATOM 0 HA TRP A 213 7.447 -0.022 7.027 1.00 0.00 H new ATOM 0 HB2 TRP A 213 9.208 -1.262 8.228 1.00 0.00 H new ATOM 0 HB3 TRP A 213 8.287 -2.746 8.083 1.00 0.00 H new ATOM 0 HD1 TRP A 213 8.757 -4.175 5.885 1.00 0.00 H new ATOM 0 HE1 TRP A 213 10.056 -3.798 3.688 1.00 0.00 H new ATOM 0 HE3 TRP A 213 9.809 0.748 6.504 1.00 0.00 H new ATOM 0 HZ2 TRP A 213 11.333 -1.652 2.444 1.00 0.00 H new ATOM 0 HZ3 TRP A 213 11.088 1.926 4.757 1.00 0.00 H new ATOM 0 HH2 TRP A 213 11.842 0.742 2.749 1.00 0.00 H new ATOM 148 N PHE A 214 5.538 -2.748 7.295 1.00 0.00 N ATOM 149 CA PHE A 214 4.583 -3.568 6.585 1.00 0.00 C ATOM 150 C PHE A 214 3.442 -2.706 6.114 1.00 0.00 C ATOM 151 O PHE A 214 2.939 -2.884 5.008 1.00 0.00 O ATOM 152 CB PHE A 214 3.993 -4.697 7.452 1.00 0.00 C ATOM 153 CG PHE A 214 4.962 -5.796 7.746 1.00 0.00 C ATOM 154 CD1 PHE A 214 5.702 -5.788 8.909 1.00 0.00 C ATOM 155 CD2 PHE A 214 5.130 -6.834 6.852 1.00 0.00 C ATOM 156 CE1 PHE A 214 6.593 -6.802 9.175 1.00 0.00 C ATOM 157 CE2 PHE A 214 6.021 -7.846 7.119 1.00 0.00 C ATOM 158 CZ PHE A 214 6.752 -7.830 8.280 1.00 0.00 C ATOM 0 H PHE A 214 5.650 -2.980 8.282 1.00 0.00 H new ATOM 0 HA PHE A 214 5.121 -4.025 5.754 1.00 0.00 H new ATOM 0 HB2 PHE A 214 3.640 -4.274 8.393 1.00 0.00 H new ATOM 0 HB3 PHE A 214 3.124 -5.116 6.945 1.00 0.00 H new ATOM 0 HD1 PHE A 214 5.582 -4.980 9.616 1.00 0.00 H new ATOM 0 HD2 PHE A 214 4.557 -6.851 5.936 1.00 0.00 H new ATOM 0 HE1 PHE A 214 7.168 -6.789 10.089 1.00 0.00 H new ATOM 0 HE2 PHE A 214 6.146 -8.655 6.414 1.00 0.00 H new ATOM 0 HZ PHE A 214 7.452 -8.626 8.489 1.00 0.00 H new ATOM 168 N LEU A 215 3.013 -1.733 6.947 1.00 0.00 N ATOM 169 CA LEU A 215 1.912 -0.875 6.572 1.00 0.00 C ATOM 170 C LEU A 215 2.354 -0.017 5.419 1.00 0.00 C ATOM 171 O LEU A 215 1.606 0.203 4.467 1.00 0.00 O ATOM 172 CB LEU A 215 1.457 0.051 7.721 1.00 0.00 C ATOM 173 CG LEU A 215 0.274 0.958 7.337 1.00 0.00 C ATOM 174 CD1 LEU A 215 -0.966 0.135 6.949 1.00 0.00 C ATOM 175 CD2 LEU A 215 -0.053 1.952 8.464 1.00 0.00 C ATOM 0 H LEU A 215 3.416 -1.539 7.864 1.00 0.00 H new ATOM 0 HA LEU A 215 1.069 -1.514 6.310 1.00 0.00 H new ATOM 0 HB2 LEU A 215 1.175 -0.558 8.580 1.00 0.00 H new ATOM 0 HB3 LEU A 215 2.297 0.672 8.032 1.00 0.00 H new ATOM 0 HG LEU A 215 0.575 1.532 6.460 1.00 0.00 H new ATOM 0 HD11 LEU A 215 -1.781 0.808 6.684 1.00 0.00 H new ATOM 0 HD12 LEU A 215 -0.728 -0.501 6.096 1.00 0.00 H new ATOM 0 HD13 LEU A 215 -1.268 -0.487 7.792 1.00 0.00 H new ATOM 0 HD21 LEU A 215 -0.893 2.579 8.164 1.00 0.00 H new ATOM 0 HD22 LEU A 215 -0.315 1.403 9.369 1.00 0.00 H new ATOM 0 HD23 LEU A 215 0.817 2.579 8.660 1.00 0.00 H new ATOM 187 N THR A 216 3.601 0.492 5.493 1.00 0.00 N ATOM 188 CA THR A 216 4.128 1.344 4.450 1.00 0.00 C ATOM 189 C THR A 216 4.216 0.562 3.168 1.00 0.00 C ATOM 190 O THR A 216 3.837 1.055 2.110 1.00 0.00 O ATOM 191 CB THR A 216 5.503 1.873 4.767 1.00 0.00 C ATOM 192 OG1 THR A 216 5.465 2.637 5.966 1.00 0.00 O ATOM 193 CG2 THR A 216 5.989 2.755 3.603 1.00 0.00 C ATOM 0 H THR A 216 4.245 0.319 6.265 1.00 0.00 H new ATOM 0 HA THR A 216 3.449 2.192 4.361 1.00 0.00 H new ATOM 0 HB THR A 216 6.189 1.037 4.903 1.00 0.00 H new ATOM 0 HG1 THR A 216 6.362 2.976 6.166 1.00 0.00 H new ATOM 0 HG21 THR A 216 6.984 3.140 3.829 1.00 0.00 H new ATOM 0 HG22 THR A 216 6.028 2.162 2.689 1.00 0.00 H new ATOM 0 HG23 THR A 216 5.300 3.589 3.466 1.00 0.00 H new ATOM 201 N GLY A 217 4.722 -0.690 3.238 1.00 0.00 N ATOM 202 CA GLY A 217 4.864 -1.502 2.047 1.00 0.00 C ATOM 203 C GLY A 217 3.514 -1.751 1.435 1.00 0.00 C ATOM 204 O GLY A 217 3.360 -1.681 0.217 1.00 0.00 O ATOM 0 H GLY A 217 5.030 -1.139 4.101 1.00 0.00 H new ATOM 0 HA2 GLY A 217 5.512 -1.000 1.329 1.00 0.00 H new ATOM 0 HA3 GLY A 217 5.340 -2.450 2.297 1.00 0.00 H new ATOM 208 N MET A 218 2.495 -2.055 2.270 1.00 0.00 N ATOM 209 CA MET A 218 1.170 -2.311 1.750 1.00 0.00 C ATOM 210 C MET A 218 0.632 -1.049 1.132 1.00 0.00 C ATOM 211 O MET A 218 -0.018 -1.086 0.090 1.00 0.00 O ATOM 212 CB MET A 218 0.173 -2.775 2.829 1.00 0.00 C ATOM 213 CG MET A 218 0.477 -4.185 3.344 1.00 0.00 C ATOM 214 SD MET A 218 -0.564 -4.666 4.756 1.00 0.00 S ATOM 215 CE MET A 218 -2.098 -4.805 3.791 1.00 0.00 C ATOM 0 H MET A 218 2.580 -2.124 3.284 1.00 0.00 H new ATOM 0 HA MET A 218 1.270 -3.114 1.020 1.00 0.00 H new ATOM 0 HB2 MET A 218 0.195 -2.075 3.664 1.00 0.00 H new ATOM 0 HB3 MET A 218 -0.837 -2.752 2.420 1.00 0.00 H new ATOM 0 HG2 MET A 218 0.334 -4.900 2.534 1.00 0.00 H new ATOM 0 HG3 MET A 218 1.525 -4.241 3.637 1.00 0.00 H new ATOM 0 HE1 MET A 218 -2.815 -5.421 4.334 1.00 0.00 H new ATOM 0 HE2 MET A 218 -2.519 -3.812 3.632 1.00 0.00 H new ATOM 0 HE3 MET A 218 -1.881 -5.265 2.827 1.00 0.00 H new ATOM 225 N THR A 219 0.892 0.105 1.779 1.00 0.00 N ATOM 226 CA THR A 219 0.405 1.370 1.272 1.00 0.00 C ATOM 227 C THR A 219 1.047 1.647 -0.061 1.00 0.00 C ATOM 228 O THR A 219 0.376 2.048 -1.007 1.00 0.00 O ATOM 229 CB THR A 219 0.714 2.529 2.186 1.00 0.00 C ATOM 230 OG1 THR A 219 0.107 2.319 3.455 1.00 0.00 O ATOM 231 CG2 THR A 219 0.173 3.826 1.559 1.00 0.00 C ATOM 0 H THR A 219 1.431 0.171 2.642 1.00 0.00 H new ATOM 0 HA THR A 219 -0.679 1.282 1.193 1.00 0.00 H new ATOM 0 HB THR A 219 1.793 2.609 2.319 1.00 0.00 H new ATOM 0 HG1 THR A 219 0.548 1.570 3.909 1.00 0.00 H new ATOM 0 HG21 THR A 219 0.394 4.667 2.216 1.00 0.00 H new ATOM 0 HG22 THR A 219 0.647 3.987 0.591 1.00 0.00 H new ATOM 0 HG23 THR A 219 -0.906 3.743 1.425 1.00 0.00 H new ATOM 239 N VAL A 220 2.376 1.428 -0.163 1.00 0.00 N ATOM 240 CA VAL A 220 3.080 1.688 -1.402 1.00 0.00 C ATOM 241 C VAL A 220 2.540 0.784 -2.478 1.00 0.00 C ATOM 242 O VAL A 220 2.286 1.226 -3.597 1.00 0.00 O ATOM 243 CB VAL A 220 4.568 1.455 -1.289 1.00 0.00 C ATOM 244 CG1 VAL A 220 5.198 1.540 -2.694 1.00 0.00 C ATOM 245 CG2 VAL A 220 5.152 2.504 -0.326 1.00 0.00 C ATOM 0 H VAL A 220 2.961 1.077 0.595 1.00 0.00 H new ATOM 0 HA VAL A 220 2.922 2.739 -1.644 1.00 0.00 H new ATOM 0 HB VAL A 220 4.787 0.465 -0.889 1.00 0.00 H new ATOM 0 HG11 VAL A 220 6.273 1.373 -2.622 1.00 0.00 H new ATOM 0 HG12 VAL A 220 4.755 0.780 -3.338 1.00 0.00 H new ATOM 0 HG13 VAL A 220 5.012 2.527 -3.117 1.00 0.00 H new ATOM 0 HG21 VAL A 220 6.227 2.352 -0.231 1.00 0.00 H new ATOM 0 HG22 VAL A 220 4.960 3.503 -0.717 1.00 0.00 H new ATOM 0 HG23 VAL A 220 4.683 2.401 0.653 1.00 0.00 H new ATOM 255 N ALA A 221 2.349 -0.515 -2.160 1.00 0.00 N ATOM 256 CA ALA A 221 1.847 -1.449 -3.144 1.00 0.00 C ATOM 257 C ALA A 221 0.470 -1.020 -3.576 1.00 0.00 C ATOM 258 O ALA A 221 0.138 -1.072 -4.761 1.00 0.00 O ATOM 259 CB ALA A 221 1.752 -2.887 -2.608 1.00 0.00 C ATOM 0 H ALA A 221 2.536 -0.918 -1.242 1.00 0.00 H new ATOM 0 HA ALA A 221 2.552 -1.444 -3.975 1.00 0.00 H new ATOM 0 HB1 ALA A 221 1.369 -3.542 -3.390 1.00 0.00 H new ATOM 0 HB2 ALA A 221 2.741 -3.227 -2.301 1.00 0.00 H new ATOM 0 HB3 ALA A 221 1.078 -2.912 -1.752 1.00 0.00 H new ATOM 265 N GLY A 222 -0.369 -0.581 -2.612 1.00 0.00 N ATOM 266 CA GLY A 222 -1.713 -0.155 -2.933 1.00 0.00 C ATOM 267 C GLY A 222 -1.656 1.042 -3.837 1.00 0.00 C ATOM 268 O GLY A 222 -2.435 1.152 -4.778 1.00 0.00 O ATOM 0 H GLY A 222 -0.126 -0.520 -1.623 1.00 0.00 H new ATOM 0 HA2 GLY A 222 -2.257 -0.965 -3.419 1.00 0.00 H new ATOM 0 HA3 GLY A 222 -2.256 0.091 -2.020 1.00 0.00 H new ATOM 272 N VAL A 223 -0.722 1.979 -3.561 1.00 0.00 N ATOM 273 CA VAL A 223 -0.602 3.171 -4.372 1.00 0.00 C ATOM 274 C VAL A 223 -0.202 2.781 -5.771 1.00 0.00 C ATOM 275 O VAL A 223 -0.739 3.305 -6.743 1.00 0.00 O ATOM 276 CB VAL A 223 0.424 4.144 -3.839 1.00 0.00 C ATOM 277 CG1 VAL A 223 0.638 5.266 -4.875 1.00 0.00 C ATOM 278 CG2 VAL A 223 -0.076 4.688 -2.489 1.00 0.00 C ATOM 0 H VAL A 223 -0.057 1.918 -2.790 1.00 0.00 H new ATOM 0 HA VAL A 223 -1.573 3.666 -4.355 1.00 0.00 H new ATOM 0 HB VAL A 223 1.386 3.658 -3.675 1.00 0.00 H new ATOM 0 HG11 VAL A 223 1.377 5.973 -4.498 1.00 0.00 H new ATOM 0 HG12 VAL A 223 0.993 4.834 -5.811 1.00 0.00 H new ATOM 0 HG13 VAL A 223 -0.305 5.785 -5.049 1.00 0.00 H new ATOM 0 HG21 VAL A 223 0.653 5.393 -2.088 1.00 0.00 H new ATOM 0 HG22 VAL A 223 -1.030 5.195 -2.632 1.00 0.00 H new ATOM 0 HG23 VAL A 223 -0.205 3.862 -1.789 1.00 0.00 H new ATOM 288 N VAL A 224 0.762 1.843 -5.904 1.00 0.00 N ATOM 289 CA VAL A 224 1.219 1.434 -7.216 1.00 0.00 C ATOM 290 C VAL A 224 0.072 0.818 -7.978 1.00 0.00 C ATOM 291 O VAL A 224 -0.156 1.152 -9.143 1.00 0.00 O ATOM 292 CB VAL A 224 2.340 0.425 -7.154 1.00 0.00 C ATOM 293 CG1 VAL A 224 2.613 -0.111 -8.575 1.00 0.00 C ATOM 294 CG2 VAL A 224 3.575 1.108 -6.539 1.00 0.00 C ATOM 0 H VAL A 224 1.221 1.372 -5.124 1.00 0.00 H new ATOM 0 HA VAL A 224 1.594 2.328 -7.713 1.00 0.00 H new ATOM 0 HB VAL A 224 2.076 -0.427 -6.527 1.00 0.00 H new ATOM 0 HG11 VAL A 224 3.422 -0.841 -8.539 1.00 0.00 H new ATOM 0 HG12 VAL A 224 1.712 -0.586 -8.964 1.00 0.00 H new ATOM 0 HG13 VAL A 224 2.898 0.715 -9.227 1.00 0.00 H new ATOM 0 HG21 VAL A 224 4.397 0.394 -6.486 1.00 0.00 H new ATOM 0 HG22 VAL A 224 3.869 1.954 -7.159 1.00 0.00 H new ATOM 0 HG23 VAL A 224 3.334 1.460 -5.536 1.00 0.00 H new ATOM 304 N LEU A 225 -0.681 -0.104 -7.340 1.00 0.00 N ATOM 305 CA LEU A 225 -1.790 -0.745 -8.014 1.00 0.00 C ATOM 306 C LEU A 225 -2.846 0.278 -8.340 1.00 0.00 C ATOM 307 O LEU A 225 -3.452 0.228 -9.409 1.00 0.00 O ATOM 308 CB LEU A 225 -2.447 -1.861 -7.174 1.00 0.00 C ATOM 309 CG LEU A 225 -1.857 -3.253 -7.466 1.00 0.00 C ATOM 310 CD1 LEU A 225 -0.424 -3.391 -6.924 1.00 0.00 C ATOM 311 CD2 LEU A 225 -2.765 -4.366 -6.919 1.00 0.00 C ATOM 0 H LEU A 225 -0.532 -0.405 -6.377 1.00 0.00 H new ATOM 0 HA LEU A 225 -1.380 -1.199 -8.916 1.00 0.00 H new ATOM 0 HB2 LEU A 225 -2.323 -1.634 -6.115 1.00 0.00 H new ATOM 0 HB3 LEU A 225 -3.519 -1.876 -7.373 1.00 0.00 H new ATOM 0 HG LEU A 225 -1.806 -3.362 -8.549 1.00 0.00 H new ATOM 0 HD11 LEU A 225 -0.044 -4.387 -7.150 1.00 0.00 H new ATOM 0 HD12 LEU A 225 0.216 -2.643 -7.393 1.00 0.00 H new ATOM 0 HD13 LEU A 225 -0.427 -3.241 -5.844 1.00 0.00 H new ATOM 0 HD21 LEU A 225 -2.323 -5.338 -7.140 1.00 0.00 H new ATOM 0 HD22 LEU A 225 -2.870 -4.252 -5.840 1.00 0.00 H new ATOM 0 HD23 LEU A 225 -3.746 -4.299 -7.389 1.00 0.00 H new ATOM 323 N LEU A 226 -3.089 1.244 -7.427 1.00 0.00 N ATOM 324 CA LEU A 226 -4.104 2.245 -7.666 1.00 0.00 C ATOM 325 C LEU A 226 -3.679 3.101 -8.826 1.00 0.00 C ATOM 326 O LEU A 226 -4.484 3.429 -9.693 1.00 0.00 O ATOM 327 CB LEU A 226 -4.338 3.163 -6.448 1.00 0.00 C ATOM 328 CG LEU A 226 -5.473 4.182 -6.668 1.00 0.00 C ATOM 329 CD1 LEU A 226 -6.408 4.246 -5.449 1.00 0.00 C ATOM 330 CD2 LEU A 226 -4.919 5.577 -7.010 1.00 0.00 C ATOM 0 H LEU A 226 -2.596 1.336 -6.539 1.00 0.00 H new ATOM 0 HA LEU A 226 -5.036 1.717 -7.870 1.00 0.00 H new ATOM 0 HB2 LEU A 226 -4.572 2.550 -5.578 1.00 0.00 H new ATOM 0 HB3 LEU A 226 -3.416 3.698 -6.222 1.00 0.00 H new ATOM 0 HG LEU A 226 -6.057 3.839 -7.522 1.00 0.00 H new ATOM 0 HD11 LEU A 226 -7.198 4.973 -5.634 1.00 0.00 H new ATOM 0 HD12 LEU A 226 -6.851 3.265 -5.278 1.00 0.00 H new ATOM 0 HD13 LEU A 226 -5.839 4.545 -4.569 1.00 0.00 H new ATOM 0 HD21 LEU A 226 -5.747 6.271 -7.159 1.00 0.00 H new ATOM 0 HD22 LEU A 226 -4.292 5.930 -6.191 1.00 0.00 H new ATOM 0 HD23 LEU A 226 -4.326 5.519 -7.922 1.00 0.00 H new ATOM 342 N GLY A 227 -2.385 3.487 -8.861 1.00 0.00 N ATOM 343 CA GLY A 227 -1.882 4.321 -9.928 1.00 0.00 C ATOM 344 C GLY A 227 -2.006 3.591 -11.233 1.00 0.00 C ATOM 345 O GLY A 227 -2.341 4.189 -12.254 1.00 0.00 O ATOM 0 H GLY A 227 -1.690 3.227 -8.161 1.00 0.00 H new ATOM 0 HA2 GLY A 227 -2.441 5.256 -9.967 1.00 0.00 H new ATOM 0 HA3 GLY A 227 -0.840 4.580 -9.741 1.00 0.00 H new ATOM 349 N SER A 228 -1.715 2.272 -11.236 1.00 0.00 N ATOM 350 CA SER A 228 -1.801 1.504 -12.458 1.00 0.00 C ATOM 351 C SER A 228 -3.233 1.473 -12.923 1.00 0.00 C ATOM 352 O SER A 228 -3.513 1.686 -14.098 1.00 0.00 O ATOM 353 CB SER A 228 -1.332 0.047 -12.288 1.00 0.00 C ATOM 354 OG SER A 228 0.053 0.014 -11.961 1.00 0.00 O ATOM 0 H SER A 228 -1.426 1.742 -10.414 1.00 0.00 H new ATOM 0 HA SER A 228 -1.146 1.990 -13.180 1.00 0.00 H new ATOM 0 HB2 SER A 228 -1.911 -0.440 -11.503 1.00 0.00 H new ATOM 0 HB3 SER A 228 -1.510 -0.510 -13.208 1.00 0.00 H new ATOM 0 HG SER A 228 0.183 0.359 -11.053 1.00 0.00 H new ATOM 360 N LEU A 229 -4.178 1.206 -11.993 1.00 0.00 N ATOM 361 CA LEU A 229 -5.581 1.154 -12.353 1.00 0.00 C ATOM 362 C LEU A 229 -6.020 2.509 -12.841 1.00 0.00 C ATOM 363 O LEU A 229 -6.786 2.615 -13.795 1.00 0.00 O ATOM 364 CB LEU A 229 -6.493 0.755 -11.175 1.00 0.00 C ATOM 365 CG LEU A 229 -6.326 -0.718 -10.763 1.00 0.00 C ATOM 366 CD1 LEU A 229 -7.059 -1.013 -9.444 1.00 0.00 C ATOM 367 CD2 LEU A 229 -6.787 -1.670 -11.880 1.00 0.00 C ATOM 0 H LEU A 229 -3.982 1.028 -11.008 1.00 0.00 H new ATOM 0 HA LEU A 229 -5.677 0.392 -13.127 1.00 0.00 H new ATOM 0 HB2 LEU A 229 -6.274 1.394 -10.319 1.00 0.00 H new ATOM 0 HB3 LEU A 229 -7.532 0.935 -11.449 1.00 0.00 H new ATOM 0 HG LEU A 229 -5.263 -0.894 -10.600 1.00 0.00 H new ATOM 0 HD11 LEU A 229 -6.923 -2.061 -9.179 1.00 0.00 H new ATOM 0 HD12 LEU A 229 -6.652 -0.383 -8.653 1.00 0.00 H new ATOM 0 HD13 LEU A 229 -8.122 -0.804 -9.564 1.00 0.00 H new ATOM 0 HD21 LEU A 229 -6.655 -2.702 -11.556 1.00 0.00 H new ATOM 0 HD22 LEU A 229 -7.839 -1.490 -12.100 1.00 0.00 H new ATOM 0 HD23 LEU A 229 -6.193 -1.493 -12.777 1.00 0.00 H new ATOM 379 N PHE A 230 -5.548 3.582 -12.175 1.00 0.00 N ATOM 380 CA PHE A 230 -5.910 4.925 -12.564 1.00 0.00 C ATOM 381 C PHE A 230 -5.422 5.173 -13.970 1.00 0.00 C ATOM 382 O PHE A 230 -6.155 5.697 -14.807 1.00 0.00 O ATOM 383 CB PHE A 230 -5.298 5.997 -11.636 1.00 0.00 C ATOM 384 CG PHE A 230 -5.658 7.403 -11.997 1.00 0.00 C ATOM 385 CD1 PHE A 230 -6.894 7.916 -11.659 1.00 0.00 C ATOM 386 CD2 PHE A 230 -4.761 8.207 -12.669 1.00 0.00 C ATOM 387 CE1 PHE A 230 -7.226 9.209 -11.989 1.00 0.00 C ATOM 388 CE2 PHE A 230 -5.095 9.499 -12.998 1.00 0.00 C ATOM 389 CZ PHE A 230 -6.327 10.000 -12.658 1.00 0.00 C ATOM 0 H PHE A 230 -4.920 3.527 -11.373 1.00 0.00 H new ATOM 0 HA PHE A 230 -6.995 5.005 -12.495 1.00 0.00 H new ATOM 0 HB2 PHE A 230 -5.622 5.803 -10.613 1.00 0.00 H new ATOM 0 HB3 PHE A 230 -4.213 5.897 -11.651 1.00 0.00 H new ATOM 0 HD1 PHE A 230 -7.605 7.298 -11.132 1.00 0.00 H new ATOM 0 HD2 PHE A 230 -3.790 7.819 -12.938 1.00 0.00 H new ATOM 0 HE1 PHE A 230 -8.196 9.602 -11.721 1.00 0.00 H new ATOM 0 HE2 PHE A 230 -4.387 10.121 -13.525 1.00 0.00 H new ATOM 0 HZ PHE A 230 -6.588 11.015 -12.917 1.00 0.00 H new ATOM 399 N SER A 231 -4.152 4.802 -14.248 1.00 0.00 N ATOM 400 CA SER A 231 -3.576 5.018 -15.560 1.00 0.00 C ATOM 401 C SER A 231 -4.336 4.228 -16.592 1.00 0.00 C ATOM 402 O SER A 231 -4.586 4.720 -17.690 1.00 0.00 O ATOM 403 CB SER A 231 -2.098 4.590 -15.642 1.00 0.00 C ATOM 404 OG SER A 231 -1.305 5.405 -14.788 1.00 0.00 O ATOM 0 H SER A 231 -3.525 4.357 -13.577 1.00 0.00 H new ATOM 0 HA SER A 231 -3.640 6.090 -15.748 1.00 0.00 H new ATOM 0 HB2 SER A 231 -1.998 3.543 -15.354 1.00 0.00 H new ATOM 0 HB3 SER A 231 -1.744 4.674 -16.669 1.00 0.00 H new ATOM 0 HG SER A 231 -1.487 5.174 -13.853 1.00 0.00 H new ATOM 410 N ARG A 232 -4.706 2.965 -16.271 1.00 0.00 N ATOM 411 CA ARG A 232 -5.435 2.148 -17.220 1.00 0.00 C ATOM 412 C ARG A 232 -6.780 2.770 -17.469 1.00 0.00 C ATOM 413 O ARG A 232 -7.266 2.783 -18.598 1.00 0.00 O ATOM 414 CB ARG A 232 -5.658 0.701 -16.735 1.00 0.00 C ATOM 415 CG ARG A 232 -4.365 -0.118 -16.709 1.00 0.00 C ATOM 416 CD ARG A 232 -4.574 -1.534 -16.156 1.00 0.00 C ATOM 417 NE ARG A 232 -5.499 -2.274 -17.070 1.00 0.00 N ATOM 418 CZ ARG A 232 -5.028 -2.869 -18.209 1.00 0.00 C ATOM 419 NH1 ARG A 232 -3.700 -2.809 -18.520 1.00 0.00 N ATOM 420 NH2 ARG A 232 -5.891 -3.527 -19.035 1.00 0.00 N ATOM 0 H ARG A 232 -4.508 2.514 -15.378 1.00 0.00 H new ATOM 0 HA ARG A 232 -4.830 2.103 -18.126 1.00 0.00 H new ATOM 0 HB2 ARG A 232 -6.092 0.720 -15.735 1.00 0.00 H new ATOM 0 HB3 ARG A 232 -6.381 0.211 -17.387 1.00 0.00 H new ATOM 0 HG2 ARG A 232 -3.960 -0.183 -17.719 1.00 0.00 H new ATOM 0 HG3 ARG A 232 -3.624 0.400 -16.101 1.00 0.00 H new ATOM 0 HD2 ARG A 232 -3.620 -2.055 -16.081 1.00 0.00 H new ATOM 0 HD3 ARG A 232 -4.992 -1.489 -15.150 1.00 0.00 H new ATOM 0 HE ARG A 232 -6.491 -2.336 -16.842 1.00 0.00 H new ATOM 0 HH11 ARG A 232 -3.053 -2.319 -17.902 1.00 0.00 H new ATOM 0 HH12 ARG A 232 -3.355 -3.254 -19.370 1.00 0.00 H new ATOM 0 HH21 ARG A 232 -6.883 -3.574 -18.803 1.00 0.00 H new ATOM 0 HH22 ARG A 232 -5.544 -3.972 -19.885 1.00 0.00 H new ATOM 434 N LYS A 233 -7.422 3.289 -16.397 1.00 0.00 N ATOM 435 CA LYS A 233 -8.717 3.917 -16.533 1.00 0.00 C ATOM 436 C LYS A 233 -9.720 2.865 -17.046 1.00 0.00 C ATOM 437 O LYS A 233 -10.480 3.176 -18.006 1.00 0.00 O ATOM 438 CB LYS A 233 -8.709 5.128 -17.497 1.00 0.00 C ATOM 439 CG LYS A 233 -9.794 6.156 -17.165 1.00 0.00 C ATOM 440 CD LYS A 233 -9.958 7.207 -18.266 1.00 0.00 C ATOM 441 CE LYS A 233 -11.075 8.207 -17.960 1.00 0.00 C ATOM 442 NZ LYS A 233 -11.215 9.175 -19.070 1.00 0.00 N ATOM 443 OXT LYS A 233 -9.745 1.741 -16.472 1.00 0.00 O ATOM 0 H LYS A 233 -7.053 3.276 -15.446 1.00 0.00 H new ATOM 0 HA LYS A 233 -9.002 4.298 -15.552 1.00 0.00 H new ATOM 0 HB2 LYS A 233 -7.733 5.611 -17.458 1.00 0.00 H new ATOM 0 HB3 LYS A 233 -8.850 4.775 -18.519 1.00 0.00 H new ATOM 0 HG2 LYS A 233 -10.743 5.642 -17.013 1.00 0.00 H new ATOM 0 HG3 LYS A 233 -9.546 6.652 -16.227 1.00 0.00 H new ATOM 0 HD2 LYS A 233 -9.018 7.745 -18.393 1.00 0.00 H new ATOM 0 HD3 LYS A 233 -10.171 6.708 -19.211 1.00 0.00 H new ATOM 0 HE2 LYS A 233 -12.016 7.677 -17.809 1.00 0.00 H new ATOM 0 HE3 LYS A 233 -10.855 8.736 -17.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 233 -11.977 9.848 -18.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 233 -10.321 9.692 -19.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 233 -11.446 8.666 -19.947 1.00 0.00 H new