USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 174 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 247 CYS SG : rot 80:sc= 0.298 USER MOD Set 1.2: A 250 CYS SG : rot -45:sc= 0.788 USER MOD Set 1.3: A 263 HIS : no HD1:sc= 0.586 K(o=1.5,f=-3.3!) USER MOD Set 1.4: A 267 CYS SG : rot -168:sc= -0.181 USER MOD Single : A 245 TYR OH : rot 180:sc= -0.0874 USER MOD Single : A 249 GLN : amide:sc= -0.222 X(o=-0.22,f=-0.67) USER MOD Single : A 252 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 253 SER OG : rot 180:sc= -0.072 USER MOD Single : A 255 THR OG1 : rot 180:sc= 0 USER MOD Single : A 256 GLN : amide:sc= 0 X(o=0,f=-0.00067) USER MOD Single : A 259 SER OG : rot 180:sc= 0 USER MOD Single : A 264 GLN : amide:sc= -0.0234 K(o=-0.023,f=-1.5!) USER MOD Single : A 266 SER OG : rot 180:sc= 0.00647 USER MOD ----------------------------------------------------------------- ATOM 102 N PRO A 244 -0.179 6.148 -10.949 1.00 0.00 N ATOM 103 CA PRO A 244 -1.409 5.969 -10.171 1.00 0.00 C ATOM 104 C PRO A 244 -1.347 4.746 -9.262 1.00 0.00 C ATOM 105 O PRO A 244 -0.415 3.946 -9.345 1.00 0.00 O ATOM 106 CB PRO A 244 -2.484 5.784 -11.245 1.00 0.00 C ATOM 107 CG PRO A 244 -1.752 5.241 -12.424 1.00 0.00 C ATOM 108 CD PRO A 244 -0.355 5.772 -12.361 1.00 0.00 C ATOM 0 HA PRO A 244 -1.595 6.810 -9.503 1.00 0.00 H new ATOM 0 HB2 PRO A 244 -3.262 5.098 -10.912 1.00 0.00 H new ATOM 0 HB3 PRO A 244 -2.973 6.729 -11.483 1.00 0.00 H new ATOM 0 HG2 PRO A 244 -1.750 4.151 -12.407 1.00 0.00 H new ATOM 0 HG3 PRO A 244 -2.237 5.545 -13.351 1.00 0.00 H new ATOM 0 HD2 PRO A 244 0.372 5.020 -12.667 1.00 0.00 H new ATOM 0 HD3 PRO A 244 -0.224 6.629 -13.021 1.00 0.00 H new ATOM 116 N TYR A 245 -2.345 4.607 -8.396 1.00 0.00 N ATOM 117 CA TYR A 245 -2.402 3.482 -7.470 1.00 0.00 C ATOM 118 C TYR A 245 -3.647 2.635 -7.719 1.00 0.00 C ATOM 119 O TYR A 245 -4.621 3.101 -8.311 1.00 0.00 O ATOM 120 CB TYR A 245 -2.392 3.983 -6.025 1.00 0.00 C ATOM 121 CG TYR A 245 -1.109 4.682 -5.635 1.00 0.00 C ATOM 122 CD1 TYR A 245 0.113 4.027 -5.715 1.00 0.00 C ATOM 123 CD2 TYR A 245 -1.120 5.997 -5.187 1.00 0.00 C ATOM 124 CE1 TYR A 245 1.288 4.662 -5.359 1.00 0.00 C ATOM 125 CE2 TYR A 245 0.049 6.640 -4.830 1.00 0.00 C ATOM 126 CZ TYR A 245 1.251 5.968 -4.917 1.00 0.00 C ATOM 127 OH TYR A 245 2.418 6.604 -4.563 1.00 0.00 O ATOM 0 H TYR A 245 -3.125 5.259 -8.316 1.00 0.00 H new ATOM 0 HA TYR A 245 -1.522 2.860 -7.637 1.00 0.00 H new ATOM 0 HB2 TYR A 245 -3.227 4.668 -5.881 1.00 0.00 H new ATOM 0 HB3 TYR A 245 -2.554 3.138 -5.355 1.00 0.00 H new ATOM 0 HD1 TYR A 245 0.146 3.004 -6.061 1.00 0.00 H new ATOM 0 HD2 TYR A 245 -2.059 6.526 -5.117 1.00 0.00 H new ATOM 0 HE1 TYR A 245 2.230 4.138 -5.427 1.00 0.00 H new ATOM 0 HE2 TYR A 245 0.022 7.663 -4.485 1.00 0.00 H new ATOM 0 HH TYR A 245 2.217 7.519 -4.275 1.00 0.00 H new ATOM 137 N LEU A 246 -3.607 1.389 -7.261 1.00 0.00 N ATOM 138 CA LEU A 246 -4.731 0.475 -7.431 1.00 0.00 C ATOM 139 C LEU A 246 -4.725 -0.603 -6.352 1.00 0.00 C ATOM 140 O LEU A 246 -3.705 -1.247 -6.108 1.00 0.00 O ATOM 141 CB LEU A 246 -4.681 -0.173 -8.816 1.00 0.00 C ATOM 142 CG LEU A 246 -5.210 0.674 -9.973 1.00 0.00 C ATOM 143 CD1 LEU A 246 -5.063 -0.071 -11.291 1.00 0.00 C ATOM 144 CD2 LEU A 246 -6.663 1.056 -9.734 1.00 0.00 C ATOM 0 H LEU A 246 -2.808 0.988 -6.769 1.00 0.00 H new ATOM 0 HA LEU A 246 -5.652 1.050 -7.338 1.00 0.00 H new ATOM 0 HB2 LEU A 246 -3.647 -0.442 -9.032 1.00 0.00 H new ATOM 0 HB3 LEU A 246 -5.251 -1.101 -8.781 1.00 0.00 H new ATOM 0 HG LEU A 246 -4.619 1.588 -10.028 1.00 0.00 H new ATOM 0 HD11 LEU A 246 -5.445 0.548 -12.103 1.00 0.00 H new ATOM 0 HD12 LEU A 246 -4.011 -0.293 -11.468 1.00 0.00 H new ATOM 0 HD13 LEU A 246 -5.628 -1.002 -11.248 1.00 0.00 H new ATOM 0 HD21 LEU A 246 -7.023 1.659 -10.568 1.00 0.00 H new ATOM 0 HD22 LEU A 246 -7.268 0.153 -9.652 1.00 0.00 H new ATOM 0 HD23 LEU A 246 -6.741 1.630 -8.811 1.00 0.00 H new ATOM 156 N CYS A 247 -5.872 -0.795 -5.709 1.00 0.00 N ATOM 157 CA CYS A 247 -6.001 -1.796 -4.657 1.00 0.00 C ATOM 158 C CYS A 247 -5.938 -3.206 -5.237 1.00 0.00 C ATOM 159 O CYS A 247 -6.516 -3.483 -6.286 1.00 0.00 O ATOM 160 CB CYS A 247 -7.316 -1.602 -3.899 1.00 0.00 C ATOM 161 SG CYS A 247 -7.483 -2.654 -2.420 1.00 0.00 S ATOM 0 H CYS A 247 -6.726 -0.270 -5.898 1.00 0.00 H new ATOM 0 HA CYS A 247 -5.168 -1.670 -3.965 1.00 0.00 H new ATOM 0 HB2 CYS A 247 -7.400 -0.557 -3.600 1.00 0.00 H new ATOM 0 HB3 CYS A 247 -8.146 -1.808 -4.574 1.00 0.00 H new ATOM 0 HG CYS A 247 -6.816 -2.128 -1.436 1.00 0.00 H new ATOM 166 N GLY A 248 -5.230 -4.093 -4.544 1.00 0.00 N ATOM 167 CA GLY A 248 -5.104 -5.464 -5.005 1.00 0.00 C ATOM 168 C GLY A 248 -6.144 -6.380 -4.391 1.00 0.00 C ATOM 169 O GLY A 248 -5.919 -7.582 -4.256 1.00 0.00 O ATOM 0 H GLY A 248 -4.742 -3.887 -3.672 1.00 0.00 H new ATOM 0 HA2 GLY A 248 -5.198 -5.489 -6.091 1.00 0.00 H new ATOM 0 HA3 GLY A 248 -4.108 -5.836 -4.762 1.00 0.00 H new ATOM 173 N GLN A 249 -7.286 -5.810 -4.017 1.00 0.00 N ATOM 174 CA GLN A 249 -8.363 -6.584 -3.411 1.00 0.00 C ATOM 175 C GLN A 249 -9.692 -6.303 -4.104 1.00 0.00 C ATOM 176 O GLN A 249 -10.491 -7.212 -4.329 1.00 0.00 O ATOM 177 CB GLN A 249 -8.474 -6.263 -1.920 1.00 0.00 C ATOM 178 CG GLN A 249 -7.305 -6.782 -1.097 1.00 0.00 C ATOM 179 CD GLN A 249 -7.692 -7.093 0.335 1.00 0.00 C ATOM 180 OE1 GLN A 249 -8.753 -7.661 0.594 1.00 0.00 O ATOM 181 NE2 GLN A 249 -6.832 -6.720 1.276 1.00 0.00 N ATOM 0 H GLN A 249 -7.489 -4.816 -4.123 1.00 0.00 H new ATOM 0 HA GLN A 249 -8.128 -7.642 -3.531 1.00 0.00 H new ATOM 0 HB2 GLN A 249 -8.545 -5.183 -1.794 1.00 0.00 H new ATOM 0 HB3 GLN A 249 -9.399 -6.691 -1.533 1.00 0.00 H new ATOM 0 HG2 GLN A 249 -6.907 -7.682 -1.565 1.00 0.00 H new ATOM 0 HG3 GLN A 249 -6.506 -6.041 -1.101 1.00 0.00 H new ATOM 0 HE21 GLN A 249 -5.964 -6.252 1.017 1.00 0.00 H new ATOM 0 HE22 GLN A 249 -7.040 -6.902 2.258 1.00 0.00 H new ATOM 190 N CYS A 250 -9.922 -5.038 -4.441 1.00 0.00 N ATOM 191 CA CYS A 250 -11.154 -4.636 -5.108 1.00 0.00 C ATOM 192 C CYS A 250 -10.859 -4.033 -6.478 1.00 0.00 C ATOM 193 O CYS A 250 -11.589 -4.266 -7.441 1.00 0.00 O ATOM 194 CB CYS A 250 -11.918 -3.627 -4.248 1.00 0.00 C ATOM 195 SG CYS A 250 -10.910 -2.218 -3.684 1.00 0.00 S ATOM 0 H CYS A 250 -9.271 -4.274 -4.263 1.00 0.00 H new ATOM 0 HA CYS A 250 -11.769 -5.525 -5.247 1.00 0.00 H new ATOM 0 HB2 CYS A 250 -12.766 -3.248 -4.818 1.00 0.00 H new ATOM 0 HB3 CYS A 250 -12.324 -4.142 -3.377 1.00 0.00 H new ATOM 0 HG CYS A 250 -9.764 -2.651 -3.249 1.00 0.00 H new ATOM 200 N GLY A 251 -9.783 -3.256 -6.558 1.00 0.00 N ATOM 201 CA GLY A 251 -9.410 -2.632 -7.813 1.00 0.00 C ATOM 202 C GLY A 251 -9.755 -1.156 -7.852 1.00 0.00 C ATOM 203 O GLY A 251 -9.955 -0.585 -8.925 1.00 0.00 O ATOM 0 H GLY A 251 -9.163 -3.048 -5.775 1.00 0.00 H new ATOM 0 HA2 GLY A 251 -8.339 -2.756 -7.973 1.00 0.00 H new ATOM 0 HA3 GLY A 251 -9.916 -3.142 -8.633 1.00 0.00 H new ATOM 207 N LYS A 252 -9.827 -0.536 -6.680 1.00 0.00 N ATOM 208 CA LYS A 252 -10.151 0.883 -6.583 1.00 0.00 C ATOM 209 C LYS A 252 -8.927 1.742 -6.883 1.00 0.00 C ATOM 210 O LYS A 252 -7.798 1.358 -6.580 1.00 0.00 O ATOM 211 CB LYS A 252 -10.687 1.210 -5.187 1.00 0.00 C ATOM 212 CG LYS A 252 -11.565 2.449 -5.147 1.00 0.00 C ATOM 213 CD LYS A 252 -12.155 2.670 -3.765 1.00 0.00 C ATOM 214 CE LYS A 252 -13.127 3.840 -3.754 1.00 0.00 C ATOM 215 NZ LYS A 252 -13.893 3.913 -2.480 1.00 0.00 N ATOM 0 H LYS A 252 -9.665 -0.994 -5.783 1.00 0.00 H new ATOM 0 HA LYS A 252 -10.920 1.106 -7.323 1.00 0.00 H new ATOM 0 HB2 LYS A 252 -11.258 0.358 -4.818 1.00 0.00 H new ATOM 0 HB3 LYS A 252 -9.846 1.349 -4.507 1.00 0.00 H new ATOM 0 HG2 LYS A 252 -10.979 3.321 -5.437 1.00 0.00 H new ATOM 0 HG3 LYS A 252 -12.370 2.349 -5.875 1.00 0.00 H new ATOM 0 HD2 LYS A 252 -12.669 1.766 -3.439 1.00 0.00 H new ATOM 0 HD3 LYS A 252 -11.352 2.856 -3.051 1.00 0.00 H new ATOM 0 HE2 LYS A 252 -12.578 4.770 -3.901 1.00 0.00 H new ATOM 0 HE3 LYS A 252 -13.820 3.744 -4.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 252 -14.544 4.723 -2.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 252 -14.437 3.036 -2.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 252 -13.233 4.030 -1.685 1.00 0.00 H new ATOM 229 N SER A 253 -9.160 2.907 -7.480 1.00 0.00 N ATOM 230 CA SER A 253 -8.076 3.820 -7.824 1.00 0.00 C ATOM 231 C SER A 253 -7.933 4.914 -6.770 1.00 0.00 C ATOM 232 O SER A 253 -8.899 5.275 -6.098 1.00 0.00 O ATOM 233 CB SER A 253 -8.326 4.447 -9.197 1.00 0.00 C ATOM 234 OG SER A 253 -8.677 3.461 -10.152 1.00 0.00 O ATOM 0 H SER A 253 -10.089 3.241 -7.735 1.00 0.00 H new ATOM 0 HA SER A 253 -7.148 3.249 -7.857 1.00 0.00 H new ATOM 0 HB2 SER A 253 -9.124 5.186 -9.123 1.00 0.00 H new ATOM 0 HB3 SER A 253 -7.432 4.975 -9.527 1.00 0.00 H new ATOM 0 HG SER A 253 -8.833 3.888 -11.020 1.00 0.00 H new ATOM 240 N PHE A 254 -6.720 5.438 -6.632 1.00 0.00 N ATOM 241 CA PHE A 254 -6.448 6.491 -5.660 1.00 0.00 C ATOM 242 C PHE A 254 -5.461 7.509 -6.223 1.00 0.00 C ATOM 243 O PHE A 254 -5.055 7.423 -7.383 1.00 0.00 O ATOM 244 CB PHE A 254 -5.896 5.889 -4.366 1.00 0.00 C ATOM 245 CG PHE A 254 -6.873 4.998 -3.654 1.00 0.00 C ATOM 246 CD1 PHE A 254 -6.923 3.642 -3.932 1.00 0.00 C ATOM 247 CD2 PHE A 254 -7.742 5.518 -2.708 1.00 0.00 C ATOM 248 CE1 PHE A 254 -7.821 2.819 -3.278 1.00 0.00 C ATOM 249 CE2 PHE A 254 -8.642 4.700 -2.051 1.00 0.00 C ATOM 250 CZ PHE A 254 -8.682 3.349 -2.337 1.00 0.00 C ATOM 0 H PHE A 254 -5.909 5.151 -7.181 1.00 0.00 H new ATOM 0 HA PHE A 254 -7.386 7.003 -5.443 1.00 0.00 H new ATOM 0 HB2 PHE A 254 -4.996 5.318 -4.595 1.00 0.00 H new ATOM 0 HB3 PHE A 254 -5.599 6.697 -3.697 1.00 0.00 H new ATOM 0 HD1 PHE A 254 -6.253 3.223 -4.668 1.00 0.00 H new ATOM 0 HD2 PHE A 254 -7.716 6.574 -2.482 1.00 0.00 H new ATOM 0 HE1 PHE A 254 -7.849 1.763 -3.503 1.00 0.00 H new ATOM 0 HE2 PHE A 254 -9.313 5.117 -1.315 1.00 0.00 H new ATOM 0 HZ PHE A 254 -9.385 2.708 -1.826 1.00 0.00 H new ATOM 260 N THR A 255 -5.078 8.474 -5.393 1.00 0.00 N ATOM 261 CA THR A 255 -4.140 9.511 -5.807 1.00 0.00 C ATOM 262 C THR A 255 -2.923 9.549 -4.890 1.00 0.00 C ATOM 263 O THR A 255 -1.805 9.802 -5.338 1.00 0.00 O ATOM 264 CB THR A 255 -4.805 10.900 -5.816 1.00 0.00 C ATOM 265 OG1 THR A 255 -3.857 11.895 -6.217 1.00 0.00 O ATOM 266 CG2 THR A 255 -5.358 11.244 -4.441 1.00 0.00 C ATOM 0 H THR A 255 -5.403 8.559 -4.430 1.00 0.00 H new ATOM 0 HA THR A 255 -3.822 9.263 -6.819 1.00 0.00 H new ATOM 0 HB THR A 255 -5.631 10.878 -6.527 1.00 0.00 H new ATOM 0 HG1 THR A 255 -4.288 12.775 -6.222 1.00 0.00 H new ATOM 0 HG21 THR A 255 -5.823 12.229 -4.472 1.00 0.00 H new ATOM 0 HG22 THR A 255 -6.101 10.501 -4.151 1.00 0.00 H new ATOM 0 HG23 THR A 255 -4.547 11.248 -3.713 1.00 0.00 H new ATOM 274 N GLN A 256 -3.148 9.294 -3.605 1.00 0.00 N ATOM 275 CA GLN A 256 -2.068 9.300 -2.625 1.00 0.00 C ATOM 276 C GLN A 256 -1.857 7.907 -2.040 1.00 0.00 C ATOM 277 O GLN A 256 -2.817 7.198 -1.737 1.00 0.00 O ATOM 278 CB GLN A 256 -2.372 10.296 -1.505 1.00 0.00 C ATOM 279 CG GLN A 256 -2.098 11.742 -1.885 1.00 0.00 C ATOM 280 CD GLN A 256 -2.514 12.719 -0.803 1.00 0.00 C ATOM 281 OE1 GLN A 256 -3.676 12.758 -0.398 1.00 0.00 O ATOM 282 NE2 GLN A 256 -1.563 13.516 -0.328 1.00 0.00 N ATOM 0 H GLN A 256 -4.068 9.081 -3.218 1.00 0.00 H new ATOM 0 HA GLN A 256 -1.152 9.604 -3.132 1.00 0.00 H new ATOM 0 HB2 GLN A 256 -3.418 10.197 -1.216 1.00 0.00 H new ATOM 0 HB3 GLN A 256 -1.774 10.040 -0.630 1.00 0.00 H new ATOM 0 HG2 GLN A 256 -1.035 11.864 -2.090 1.00 0.00 H new ATOM 0 HG3 GLN A 256 -2.630 11.978 -2.807 1.00 0.00 H new ATOM 0 HE21 GLN A 256 -0.613 13.450 -0.693 1.00 0.00 H new ATOM 0 HE22 GLN A 256 -1.783 14.194 0.401 1.00 0.00 H new ATOM 291 N ARG A 257 -0.595 7.522 -1.883 1.00 0.00 N ATOM 292 CA ARG A 257 -0.258 6.213 -1.336 1.00 0.00 C ATOM 293 C ARG A 257 -0.875 6.027 0.047 1.00 0.00 C ATOM 294 O ARG A 257 -1.244 4.918 0.429 1.00 0.00 O ATOM 295 CB ARG A 257 1.261 6.046 -1.255 1.00 0.00 C ATOM 296 CG ARG A 257 1.915 6.927 -0.203 1.00 0.00 C ATOM 297 CD ARG A 257 3.422 6.722 -0.164 1.00 0.00 C ATOM 298 NE ARG A 257 4.117 7.879 0.394 1.00 0.00 N ATOM 299 CZ ARG A 257 4.080 8.207 1.681 1.00 0.00 C ATOM 300 NH1 ARG A 257 3.385 7.471 2.537 1.00 0.00 N ATOM 301 NH2 ARG A 257 4.738 9.275 2.113 1.00 0.00 N ATOM 0 H ARG A 257 0.211 8.098 -2.127 1.00 0.00 H new ATOM 0 HA ARG A 257 -0.665 5.453 -2.002 1.00 0.00 H new ATOM 0 HB2 ARG A 257 1.492 5.003 -1.038 1.00 0.00 H new ATOM 0 HB3 ARG A 257 1.696 6.273 -2.228 1.00 0.00 H new ATOM 0 HG2 ARG A 257 1.694 7.973 -0.414 1.00 0.00 H new ATOM 0 HG3 ARG A 257 1.491 6.703 0.776 1.00 0.00 H new ATOM 0 HD2 ARG A 257 3.652 5.839 0.432 1.00 0.00 H new ATOM 0 HD3 ARG A 257 3.788 6.531 -1.173 1.00 0.00 H new ATOM 0 HE ARG A 257 4.660 8.467 -0.238 1.00 0.00 H new ATOM 0 HH11 ARG A 257 2.877 6.650 2.208 1.00 0.00 H new ATOM 0 HH12 ARG A 257 3.359 7.726 3.524 1.00 0.00 H new ATOM 0 HH21 ARG A 257 5.272 9.845 1.457 1.00 0.00 H new ATOM 0 HH22 ARG A 257 4.709 9.527 3.101 1.00 0.00 H new ATOM 315 N GLY A 258 -0.984 7.122 0.793 1.00 0.00 N ATOM 316 CA GLY A 258 -1.556 7.058 2.126 1.00 0.00 C ATOM 317 C GLY A 258 -3.023 6.677 2.109 1.00 0.00 C ATOM 318 O GLY A 258 -3.522 6.064 3.052 1.00 0.00 O ATOM 0 H GLY A 258 -0.687 8.052 0.499 1.00 0.00 H new ATOM 0 HA2 GLY A 258 -1.002 6.332 2.721 1.00 0.00 H new ATOM 0 HA3 GLY A 258 -1.441 8.026 2.615 1.00 0.00 H new ATOM 322 N SER A 259 -3.715 7.041 1.034 1.00 0.00 N ATOM 323 CA SER A 259 -5.135 6.738 0.901 1.00 0.00 C ATOM 324 C SER A 259 -5.353 5.245 0.670 1.00 0.00 C ATOM 325 O SER A 259 -6.350 4.675 1.115 1.00 0.00 O ATOM 326 CB SER A 259 -5.743 7.538 -0.252 1.00 0.00 C ATOM 327 OG SER A 259 -5.730 8.927 0.028 1.00 0.00 O ATOM 0 H SER A 259 -3.315 7.546 0.243 1.00 0.00 H new ATOM 0 HA SER A 259 -5.630 7.020 1.830 1.00 0.00 H new ATOM 0 HB2 SER A 259 -5.185 7.343 -1.168 1.00 0.00 H new ATOM 0 HB3 SER A 259 -6.767 7.209 -0.427 1.00 0.00 H new ATOM 0 HG SER A 259 -6.122 9.416 -0.725 1.00 0.00 H new ATOM 333 N LEU A 260 -4.413 4.619 -0.029 1.00 0.00 N ATOM 334 CA LEU A 260 -4.500 3.192 -0.320 1.00 0.00 C ATOM 335 C LEU A 260 -4.250 2.363 0.936 1.00 0.00 C ATOM 336 O LEU A 260 -4.884 1.329 1.146 1.00 0.00 O ATOM 337 CB LEU A 260 -3.491 2.810 -1.405 1.00 0.00 C ATOM 338 CG LEU A 260 -3.385 1.320 -1.728 1.00 0.00 C ATOM 339 CD1 LEU A 260 -4.719 0.784 -2.224 1.00 0.00 C ATOM 340 CD2 LEU A 260 -2.293 1.074 -2.760 1.00 0.00 C ATOM 0 H LEU A 260 -3.582 5.076 -0.405 1.00 0.00 H new ATOM 0 HA LEU A 260 -5.508 2.981 -0.678 1.00 0.00 H new ATOM 0 HB2 LEU A 260 -3.753 3.342 -2.320 1.00 0.00 H new ATOM 0 HB3 LEU A 260 -2.507 3.166 -1.100 1.00 0.00 H new ATOM 0 HG LEU A 260 -3.121 0.788 -0.814 1.00 0.00 H new ATOM 0 HD11 LEU A 260 -4.623 -0.278 -2.449 1.00 0.00 H new ATOM 0 HD12 LEU A 260 -5.477 0.925 -1.454 1.00 0.00 H new ATOM 0 HD13 LEU A 260 -5.014 1.321 -3.126 1.00 0.00 H new ATOM 0 HD21 LEU A 260 -2.232 0.008 -2.978 1.00 0.00 H new ATOM 0 HD22 LEU A 260 -2.528 1.618 -3.675 1.00 0.00 H new ATOM 0 HD23 LEU A 260 -1.337 1.420 -2.367 1.00 0.00 H new ATOM 352 N ALA A 261 -3.325 2.826 1.770 1.00 0.00 N ATOM 353 CA ALA A 261 -2.994 2.131 3.008 1.00 0.00 C ATOM 354 C ALA A 261 -4.199 2.068 3.940 1.00 0.00 C ATOM 355 O ALA A 261 -4.620 0.988 4.356 1.00 0.00 O ATOM 356 CB ALA A 261 -1.823 2.812 3.700 1.00 0.00 C ATOM 0 H ALA A 261 -2.791 3.680 1.611 1.00 0.00 H new ATOM 0 HA ALA A 261 -2.708 1.110 2.757 1.00 0.00 H new ATOM 0 HB1 ALA A 261 -1.587 2.282 4.623 1.00 0.00 H new ATOM 0 HB2 ALA A 261 -0.954 2.799 3.042 1.00 0.00 H new ATOM 0 HB3 ALA A 261 -2.087 3.844 3.932 1.00 0.00 H new ATOM 362 N VAL A 262 -4.751 3.233 4.266 1.00 0.00 N ATOM 363 CA VAL A 262 -5.908 3.310 5.150 1.00 0.00 C ATOM 364 C VAL A 262 -7.071 2.488 4.606 1.00 0.00 C ATOM 365 O VAL A 262 -7.931 2.034 5.361 1.00 0.00 O ATOM 366 CB VAL A 262 -6.369 4.767 5.344 1.00 0.00 C ATOM 367 CG1 VAL A 262 -7.594 4.824 6.245 1.00 0.00 C ATOM 368 CG2 VAL A 262 -5.239 5.612 5.912 1.00 0.00 C ATOM 0 H VAL A 262 -4.415 4.136 3.931 1.00 0.00 H new ATOM 0 HA VAL A 262 -5.599 2.903 6.113 1.00 0.00 H new ATOM 0 HB VAL A 262 -6.644 5.176 4.372 1.00 0.00 H new ATOM 0 HG11 VAL A 262 -7.905 5.861 6.371 1.00 0.00 H new ATOM 0 HG12 VAL A 262 -8.405 4.254 5.792 1.00 0.00 H new ATOM 0 HG13 VAL A 262 -7.350 4.398 7.218 1.00 0.00 H new ATOM 0 HG21 VAL A 262 -5.582 6.638 6.043 1.00 0.00 H new ATOM 0 HG22 VAL A 262 -4.931 5.207 6.876 1.00 0.00 H new ATOM 0 HG23 VAL A 262 -4.393 5.597 5.225 1.00 0.00 H new ATOM 378 N HIS A 263 -7.091 2.301 3.290 1.00 0.00 N ATOM 379 CA HIS A 263 -8.149 1.532 2.644 1.00 0.00 C ATOM 380 C HIS A 263 -7.939 0.035 2.854 1.00 0.00 C ATOM 381 O HIS A 263 -8.887 -0.701 3.127 1.00 0.00 O ATOM 382 CB HIS A 263 -8.196 1.847 1.148 1.00 0.00 C ATOM 383 CG HIS A 263 -9.132 0.965 0.380 1.00 0.00 C ATOM 384 ND1 HIS A 263 -10.504 1.072 0.462 1.00 0.00 N ATOM 385 CD2 HIS A 263 -8.886 -0.042 -0.490 1.00 0.00 C ATOM 386 CE1 HIS A 263 -11.062 0.167 -0.323 1.00 0.00 C ATOM 387 NE2 HIS A 263 -10.101 -0.521 -0.913 1.00 0.00 N ATOM 0 H HIS A 263 -6.388 2.671 2.651 1.00 0.00 H new ATOM 0 HA HIS A 263 -9.099 1.815 3.098 1.00 0.00 H new ATOM 0 HB2 HIS A 263 -8.496 2.886 1.013 1.00 0.00 H new ATOM 0 HB3 HIS A 263 -7.193 1.748 0.732 1.00 0.00 H new ATOM 0 HD2 HIS A 263 -7.914 -0.402 -0.795 1.00 0.00 H new ATOM 0 HE1 HIS A 263 -12.123 0.016 -0.459 1.00 0.00 H new ATOM 0 HE2 HIS A 263 -10.239 -1.284 -1.575 1.00 0.00 H new ATOM 395 N GLN A 264 -6.692 -0.406 2.726 1.00 0.00 N ATOM 396 CA GLN A 264 -6.359 -1.815 2.901 1.00 0.00 C ATOM 397 C GLN A 264 -6.814 -2.316 4.268 1.00 0.00 C ATOM 398 O GLN A 264 -7.077 -3.505 4.447 1.00 0.00 O ATOM 399 CB GLN A 264 -4.853 -2.029 2.742 1.00 0.00 C ATOM 400 CG GLN A 264 -4.416 -2.227 1.299 1.00 0.00 C ATOM 401 CD GLN A 264 -2.993 -2.738 1.186 1.00 0.00 C ATOM 402 OE1 GLN A 264 -2.429 -3.258 2.149 1.00 0.00 O ATOM 403 NE2 GLN A 264 -2.404 -2.594 0.004 1.00 0.00 N ATOM 0 H GLN A 264 -5.896 0.191 2.502 1.00 0.00 H new ATOM 0 HA GLN A 264 -6.883 -2.384 2.133 1.00 0.00 H new ATOM 0 HB2 GLN A 264 -4.326 -1.170 3.158 1.00 0.00 H new ATOM 0 HB3 GLN A 264 -4.554 -2.899 3.326 1.00 0.00 H new ATOM 0 HG2 GLN A 264 -5.091 -2.931 0.812 1.00 0.00 H new ATOM 0 HG3 GLN A 264 -4.502 -1.281 0.764 1.00 0.00 H new ATOM 0 HE21 GLN A 264 -2.909 -2.157 -0.767 1.00 0.00 H new ATOM 0 HE22 GLN A 264 -1.447 -2.920 -0.132 1.00 0.00 H new ATOM 412 N ARG A 265 -6.904 -1.401 5.228 1.00 0.00 N ATOM 413 CA ARG A 265 -7.326 -1.751 6.579 1.00 0.00 C ATOM 414 C ARG A 265 -8.748 -2.303 6.579 1.00 0.00 C ATOM 415 O ARG A 265 -8.998 -3.404 7.071 1.00 0.00 O ATOM 416 CB ARG A 265 -7.242 -0.529 7.494 1.00 0.00 C ATOM 417 CG ARG A 265 -5.898 0.180 7.444 1.00 0.00 C ATOM 418 CD ARG A 265 -5.612 0.926 8.737 1.00 0.00 C ATOM 419 NE ARG A 265 -6.548 2.026 8.953 1.00 0.00 N ATOM 420 CZ ARG A 265 -6.446 2.891 9.956 1.00 0.00 C ATOM 421 NH1 ARG A 265 -5.456 2.784 10.831 1.00 0.00 N ATOM 422 NH2 ARG A 265 -7.337 3.866 10.086 1.00 0.00 N ATOM 0 H ARG A 265 -6.690 -0.412 5.095 1.00 0.00 H new ATOM 0 HA ARG A 265 -6.655 -2.524 6.953 1.00 0.00 H new ATOM 0 HB2 ARG A 265 -8.025 0.176 7.217 1.00 0.00 H new ATOM 0 HB3 ARG A 265 -7.441 -0.840 8.520 1.00 0.00 H new ATOM 0 HG2 ARG A 265 -5.108 -0.548 7.261 1.00 0.00 H new ATOM 0 HG3 ARG A 265 -5.886 0.880 6.609 1.00 0.00 H new ATOM 0 HD2 ARG A 265 -5.668 0.232 9.576 1.00 0.00 H new ATOM 0 HD3 ARG A 265 -4.594 1.315 8.713 1.00 0.00 H new ATOM 0 HE ARG A 265 -7.322 2.136 8.298 1.00 0.00 H new ATOM 0 HH11 ARG A 265 -4.769 2.036 10.735 1.00 0.00 H new ATOM 0 HH12 ARG A 265 -5.381 3.450 11.600 1.00 0.00 H new ATOM 0 HH21 ARG A 265 -8.101 3.952 9.415 1.00 0.00 H new ATOM 0 HH22 ARG A 265 -7.258 4.530 10.856 1.00 0.00 H new ATOM 436 N SER A 266 -9.677 -1.532 6.023 1.00 0.00 N ATOM 437 CA SER A 266 -11.075 -1.942 5.963 1.00 0.00 C ATOM 438 C SER A 266 -11.295 -2.961 4.849 1.00 0.00 C ATOM 439 O SER A 266 -12.115 -3.871 4.977 1.00 0.00 O ATOM 440 CB SER A 266 -11.976 -0.725 5.741 1.00 0.00 C ATOM 441 OG SER A 266 -11.514 0.060 4.656 1.00 0.00 O ATOM 0 H SER A 266 -9.487 -0.620 5.608 1.00 0.00 H new ATOM 0 HA SER A 266 -11.333 -2.408 6.914 1.00 0.00 H new ATOM 0 HB2 SER A 266 -12.997 -1.055 5.547 1.00 0.00 H new ATOM 0 HB3 SER A 266 -12.004 -0.119 6.647 1.00 0.00 H new ATOM 0 HG SER A 266 -12.107 0.830 4.534 1.00 0.00 H new ATOM 447 N CYS A 267 -10.556 -2.802 3.756 1.00 0.00 N ATOM 448 CA CYS A 267 -10.669 -3.706 2.618 1.00 0.00 C ATOM 449 C CYS A 267 -10.066 -5.069 2.945 1.00 0.00 C ATOM 450 O CYS A 267 -8.914 -5.346 2.611 1.00 0.00 O ATOM 451 CB CYS A 267 -9.972 -3.109 1.394 1.00 0.00 C ATOM 452 SG CYS A 267 -10.450 -3.883 -0.184 1.00 0.00 S ATOM 0 H CYS A 267 -9.872 -2.055 3.635 1.00 0.00 H new ATOM 0 HA CYS A 267 -11.728 -3.840 2.396 1.00 0.00 H new ATOM 0 HB2 CYS A 267 -10.195 -2.043 1.346 1.00 0.00 H new ATOM 0 HB3 CYS A 267 -8.894 -3.204 1.521 1.00 0.00 H new ATOM 0 HG CYS A 267 -9.643 -3.488 -1.123 1.00 0.00 H new