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 90:sc= 0.257 USER MOD Set 1.2: A 250 CYS SG : rot -46:sc= 0.495 USER MOD Set 1.3: A 263 HIS : no HD1:sc= 0.624 K(o=1.3,f=-4!) USER MOD Set 1.4: A 267 CYS SG : rot -161:sc= -0.0998 USER MOD Single : A 245 TYR OH : rot 130:sc= 0 USER MOD Single : A 249 GLN : amide:sc= -0.0658 K(o=-0.066,f=-1.4) USER MOD Single : A 252 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 253 SER OG : rot 180:sc= 0 USER MOD Single : A 255 THR OG1 : rot 180:sc= 0 USER MOD Single : A 256 GLN : amide:sc= -0.0283 K(o=-0.028,f=-1.4) USER MOD Single : A 259 SER OG : rot 180:sc= -0.189 USER MOD Single : A 264 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 266 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N PRO A 244 0.144 5.356 -11.217 1.00 0.00 N ATOM 103 CA PRO A 244 -1.131 5.257 -10.498 1.00 0.00 C ATOM 104 C PRO A 244 -1.168 4.067 -9.545 1.00 0.00 C ATOM 105 O PRO A 244 -0.400 3.116 -9.694 1.00 0.00 O ATOM 106 CB PRO A 244 -2.157 5.077 -11.620 1.00 0.00 C ATOM 107 CG PRO A 244 -1.390 4.463 -12.740 1.00 0.00 C ATOM 108 CD PRO A 244 0.023 4.936 -12.623 1.00 0.00 C ATOM 0 HA PRO A 244 -1.314 6.129 -9.870 1.00 0.00 H new ATOM 0 HB2 PRO A 244 -2.980 4.435 -11.305 1.00 0.00 H new ATOM 0 HB3 PRO A 244 -2.593 6.032 -11.915 1.00 0.00 H new ATOM 0 HG2 PRO A 244 -1.437 3.375 -12.687 1.00 0.00 H new ATOM 0 HG3 PRO A 244 -1.814 4.754 -13.701 1.00 0.00 H new ATOM 0 HD2 PRO A 244 0.731 4.143 -12.865 1.00 0.00 H new ATOM 0 HD3 PRO A 244 0.225 5.762 -13.305 1.00 0.00 H new ATOM 116 N TYR A 245 -2.066 4.126 -8.568 1.00 0.00 N ATOM 117 CA TYR A 245 -2.202 3.054 -7.590 1.00 0.00 C ATOM 118 C TYR A 245 -3.495 2.274 -7.812 1.00 0.00 C ATOM 119 O TYR A 245 -4.436 2.772 -8.432 1.00 0.00 O ATOM 120 CB TYR A 245 -2.175 3.623 -6.170 1.00 0.00 C ATOM 121 CG TYR A 245 -0.903 4.372 -5.843 1.00 0.00 C ATOM 122 CD1 TYR A 245 0.341 3.840 -6.162 1.00 0.00 C ATOM 123 CD2 TYR A 245 -0.944 5.609 -5.213 1.00 0.00 C ATOM 124 CE1 TYR A 245 1.506 4.520 -5.864 1.00 0.00 C ATOM 125 CE2 TYR A 245 0.216 6.297 -4.913 1.00 0.00 C ATOM 126 CZ TYR A 245 1.438 5.748 -5.240 1.00 0.00 C ATOM 127 OH TYR A 245 2.596 6.429 -4.941 1.00 0.00 O ATOM 0 H TYR A 245 -2.710 4.905 -8.432 1.00 0.00 H new ATOM 0 HA TYR A 245 -1.361 2.373 -7.718 1.00 0.00 H new ATOM 0 HB2 TYR A 245 -3.025 4.293 -6.040 1.00 0.00 H new ATOM 0 HB3 TYR A 245 -2.300 2.807 -5.458 1.00 0.00 H new ATOM 0 HD1 TYR A 245 0.398 2.879 -6.651 1.00 0.00 H new ATOM 0 HD2 TYR A 245 -1.899 6.041 -4.953 1.00 0.00 H new ATOM 0 HE1 TYR A 245 2.465 4.092 -6.118 1.00 0.00 H new ATOM 0 HE2 TYR A 245 0.166 7.259 -4.425 1.00 0.00 H new ATOM 0 HH TYR A 245 2.527 7.351 -5.266 1.00 0.00 H new ATOM 137 N LEU A 246 -3.534 1.049 -7.301 1.00 0.00 N ATOM 138 CA LEU A 246 -4.711 0.198 -7.442 1.00 0.00 C ATOM 139 C LEU A 246 -4.778 -0.830 -6.318 1.00 0.00 C ATOM 140 O LEU A 246 -3.800 -1.524 -6.038 1.00 0.00 O ATOM 141 CB LEU A 246 -4.693 -0.511 -8.797 1.00 0.00 C ATOM 142 CG LEU A 246 -5.163 0.317 -9.995 1.00 0.00 C ATOM 143 CD1 LEU A 246 -5.054 -0.492 -11.278 1.00 0.00 C ATOM 144 CD2 LEU A 246 -6.591 0.796 -9.784 1.00 0.00 C ATOM 0 H LEU A 246 -2.764 0.622 -6.785 1.00 0.00 H new ATOM 0 HA LEU A 246 -5.596 0.832 -7.382 1.00 0.00 H new ATOM 0 HB2 LEU A 246 -3.676 -0.852 -8.993 1.00 0.00 H new ATOM 0 HB3 LEU A 246 -5.319 -1.400 -8.727 1.00 0.00 H new ATOM 0 HG LEU A 246 -4.518 1.191 -10.085 1.00 0.00 H new ATOM 0 HD11 LEU A 246 -5.392 0.113 -12.119 1.00 0.00 H new ATOM 0 HD12 LEU A 246 -4.016 -0.785 -11.436 1.00 0.00 H new ATOM 0 HD13 LEU A 246 -5.675 -1.384 -11.199 1.00 0.00 H new ATOM 0 HD21 LEU A 246 -6.909 1.383 -10.646 1.00 0.00 H new ATOM 0 HD22 LEU A 246 -7.250 -0.064 -9.668 1.00 0.00 H new ATOM 0 HD23 LEU A 246 -6.639 1.413 -8.887 1.00 0.00 H new ATOM 156 N CYS A 247 -5.938 -0.925 -5.677 1.00 0.00 N ATOM 157 CA CYS A 247 -6.134 -1.870 -4.585 1.00 0.00 C ATOM 158 C CYS A 247 -6.151 -3.305 -5.103 1.00 0.00 C ATOM 159 O CYS A 247 -6.732 -3.592 -6.149 1.00 0.00 O ATOM 160 CB CYS A 247 -7.441 -1.567 -3.849 1.00 0.00 C ATOM 161 SG CYS A 247 -7.655 -2.501 -2.300 1.00 0.00 S ATOM 0 H CYS A 247 -6.757 -0.358 -5.896 1.00 0.00 H new ATOM 0 HA CYS A 247 -5.300 -1.763 -3.891 1.00 0.00 H new ATOM 0 HB2 CYS A 247 -7.482 -0.501 -3.626 1.00 0.00 H new ATOM 0 HB3 CYS A 247 -8.278 -1.786 -4.512 1.00 0.00 H new ATOM 0 HG CYS A 247 -7.147 -1.825 -1.312 1.00 0.00 H new ATOM 166 N GLY A 248 -5.508 -4.203 -4.362 1.00 0.00 N ATOM 167 CA GLY A 248 -5.461 -5.598 -4.762 1.00 0.00 C ATOM 168 C GLY A 248 -6.565 -6.421 -4.127 1.00 0.00 C ATOM 169 O GLY A 248 -6.439 -7.637 -3.992 1.00 0.00 O ATOM 0 H GLY A 248 -5.019 -3.990 -3.493 1.00 0.00 H new ATOM 0 HA2 GLY A 248 -5.541 -5.665 -5.847 1.00 0.00 H new ATOM 0 HA3 GLY A 248 -4.494 -6.019 -4.487 1.00 0.00 H new ATOM 173 N GLN A 249 -7.646 -5.755 -3.736 1.00 0.00 N ATOM 174 CA GLN A 249 -8.775 -6.434 -3.109 1.00 0.00 C ATOM 175 C GLN A 249 -10.077 -6.107 -3.833 1.00 0.00 C ATOM 176 O GLN A 249 -10.942 -6.968 -3.994 1.00 0.00 O ATOM 177 CB GLN A 249 -8.882 -6.035 -1.636 1.00 0.00 C ATOM 178 CG GLN A 249 -7.819 -6.670 -0.754 1.00 0.00 C ATOM 179 CD GLN A 249 -8.233 -8.030 -0.229 1.00 0.00 C ATOM 180 OE1 GLN A 249 -9.280 -8.561 -0.601 1.00 0.00 O ATOM 181 NE2 GLN A 249 -7.411 -8.604 0.642 1.00 0.00 N ATOM 0 H GLN A 249 -7.765 -4.747 -3.842 1.00 0.00 H new ATOM 0 HA GLN A 249 -8.604 -7.508 -3.176 1.00 0.00 H new ATOM 0 HB2 GLN A 249 -8.808 -4.950 -1.556 1.00 0.00 H new ATOM 0 HB3 GLN A 249 -9.867 -6.316 -1.263 1.00 0.00 H new ATOM 0 HG2 GLN A 249 -6.894 -6.770 -1.321 1.00 0.00 H new ATOM 0 HG3 GLN A 249 -7.608 -6.009 0.087 1.00 0.00 H new ATOM 0 HE21 GLN A 249 -6.553 -8.129 0.923 1.00 0.00 H new ATOM 0 HE22 GLN A 249 -7.637 -9.520 1.030 1.00 0.00 H new ATOM 190 N CYS A 250 -10.209 -4.859 -4.267 1.00 0.00 N ATOM 191 CA CYS A 250 -11.406 -4.417 -4.973 1.00 0.00 C ATOM 192 C CYS A 250 -11.056 -3.897 -6.364 1.00 0.00 C ATOM 193 O CYS A 250 -11.792 -4.118 -7.325 1.00 0.00 O ATOM 194 CB CYS A 250 -12.122 -3.326 -4.174 1.00 0.00 C ATOM 195 SG CYS A 250 -11.049 -1.937 -3.686 1.00 0.00 S ATOM 0 H CYS A 250 -9.502 -4.135 -4.142 1.00 0.00 H new ATOM 0 HA CYS A 250 -12.071 -5.274 -5.081 1.00 0.00 H new ATOM 0 HB2 CYS A 250 -12.950 -2.940 -4.768 1.00 0.00 H new ATOM 0 HB3 CYS A 250 -12.553 -3.771 -3.277 1.00 0.00 H new ATOM 0 HG CYS A 250 -9.930 -2.399 -3.213 1.00 0.00 H new ATOM 200 N GLY A 251 -9.925 -3.205 -6.464 1.00 0.00 N ATOM 201 CA GLY A 251 -9.496 -2.664 -7.741 1.00 0.00 C ATOM 202 C GLY A 251 -9.781 -1.181 -7.867 1.00 0.00 C ATOM 203 O GLY A 251 -9.970 -0.668 -8.971 1.00 0.00 O ATOM 0 H GLY A 251 -9.298 -3.009 -5.684 1.00 0.00 H new ATOM 0 HA2 GLY A 251 -8.427 -2.837 -7.865 1.00 0.00 H new ATOM 0 HA3 GLY A 251 -10.001 -3.198 -8.546 1.00 0.00 H new ATOM 207 N LYS A 252 -9.813 -0.488 -6.734 1.00 0.00 N ATOM 208 CA LYS A 252 -10.076 0.946 -6.721 1.00 0.00 C ATOM 209 C LYS A 252 -8.796 1.737 -6.971 1.00 0.00 C ATOM 210 O LYS A 252 -7.704 1.301 -6.606 1.00 0.00 O ATOM 211 CB LYS A 252 -10.691 1.361 -5.382 1.00 0.00 C ATOM 212 CG LYS A 252 -11.604 2.571 -5.480 1.00 0.00 C ATOM 213 CD LYS A 252 -12.398 2.776 -4.201 1.00 0.00 C ATOM 214 CE LYS A 252 -13.442 3.869 -4.362 1.00 0.00 C ATOM 215 NZ LYS A 252 -14.602 3.668 -3.450 1.00 0.00 N ATOM 0 H LYS A 252 -9.660 -0.897 -5.812 1.00 0.00 H new ATOM 0 HA LYS A 252 -10.781 1.167 -7.522 1.00 0.00 H new ATOM 0 HB2 LYS A 252 -11.256 0.522 -4.976 1.00 0.00 H new ATOM 0 HB3 LYS A 252 -9.890 1.577 -4.675 1.00 0.00 H new ATOM 0 HG2 LYS A 252 -11.009 3.461 -5.687 1.00 0.00 H new ATOM 0 HG3 LYS A 252 -12.289 2.444 -6.318 1.00 0.00 H new ATOM 0 HD2 LYS A 252 -12.887 1.843 -3.922 1.00 0.00 H new ATOM 0 HD3 LYS A 252 -11.720 3.036 -3.388 1.00 0.00 H new ATOM 0 HE2 LYS A 252 -12.986 4.839 -4.161 1.00 0.00 H new ATOM 0 HE3 LYS A 252 -13.791 3.888 -5.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 252 -15.291 4.434 -3.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 252 -15.053 2.754 -3.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 252 -14.273 3.675 -2.463 1.00 0.00 H new ATOM 229 N SER A 253 -8.938 2.903 -7.593 1.00 0.00 N ATOM 230 CA SER A 253 -7.792 3.754 -7.893 1.00 0.00 C ATOM 231 C SER A 253 -7.602 4.811 -6.810 1.00 0.00 C ATOM 232 O SER A 253 -8.569 5.292 -6.219 1.00 0.00 O ATOM 233 CB SER A 253 -7.974 4.429 -9.254 1.00 0.00 C ATOM 234 OG SER A 253 -8.987 5.419 -9.201 1.00 0.00 O ATOM 0 H SER A 253 -9.835 3.280 -7.899 1.00 0.00 H new ATOM 0 HA SER A 253 -6.902 3.126 -7.923 1.00 0.00 H new ATOM 0 HB2 SER A 253 -7.034 4.883 -9.567 1.00 0.00 H new ATOM 0 HB3 SER A 253 -8.232 3.680 -10.003 1.00 0.00 H new ATOM 0 HG SER A 253 -9.083 5.837 -10.082 1.00 0.00 H new ATOM 240 N PHE A 254 -6.348 5.168 -6.555 1.00 0.00 N ATOM 241 CA PHE A 254 -6.028 6.167 -5.542 1.00 0.00 C ATOM 242 C PHE A 254 -4.885 7.066 -6.006 1.00 0.00 C ATOM 243 O PHE A 254 -3.877 6.589 -6.527 1.00 0.00 O ATOM 244 CB PHE A 254 -5.654 5.487 -4.223 1.00 0.00 C ATOM 245 CG PHE A 254 -6.778 4.695 -3.618 1.00 0.00 C ATOM 246 CD1 PHE A 254 -7.711 5.307 -2.797 1.00 0.00 C ATOM 247 CD2 PHE A 254 -6.900 3.338 -3.869 1.00 0.00 C ATOM 248 CE1 PHE A 254 -8.746 4.581 -2.239 1.00 0.00 C ATOM 249 CE2 PHE A 254 -7.933 2.606 -3.314 1.00 0.00 C ATOM 250 CZ PHE A 254 -8.856 3.228 -2.497 1.00 0.00 C ATOM 0 H PHE A 254 -5.536 4.780 -7.036 1.00 0.00 H new ATOM 0 HA PHE A 254 -6.912 6.785 -5.386 1.00 0.00 H new ATOM 0 HB2 PHE A 254 -4.804 4.826 -4.392 1.00 0.00 H new ATOM 0 HB3 PHE A 254 -5.330 6.246 -3.511 1.00 0.00 H new ATOM 0 HD1 PHE A 254 -7.629 6.364 -2.591 1.00 0.00 H new ATOM 0 HD2 PHE A 254 -6.180 2.846 -4.506 1.00 0.00 H new ATOM 0 HE1 PHE A 254 -9.468 5.070 -1.602 1.00 0.00 H new ATOM 0 HE2 PHE A 254 -8.018 1.549 -3.519 1.00 0.00 H new ATOM 0 HZ PHE A 254 -9.663 2.658 -2.060 1.00 0.00 H new ATOM 260 N THR A 255 -5.050 8.371 -5.812 1.00 0.00 N ATOM 261 CA THR A 255 -4.035 9.337 -6.211 1.00 0.00 C ATOM 262 C THR A 255 -3.006 9.542 -5.105 1.00 0.00 C ATOM 263 O THR A 255 -1.850 9.867 -5.374 1.00 0.00 O ATOM 264 CB THR A 255 -4.664 10.696 -6.570 1.00 0.00 C ATOM 265 OG1 THR A 255 -5.844 10.498 -7.357 1.00 0.00 O ATOM 266 CG2 THR A 255 -3.677 11.563 -7.337 1.00 0.00 C ATOM 0 H THR A 255 -5.878 8.783 -5.381 1.00 0.00 H new ATOM 0 HA THR A 255 -3.540 8.930 -7.093 1.00 0.00 H new ATOM 0 HB THR A 255 -4.928 11.205 -5.643 1.00 0.00 H new ATOM 0 HG1 THR A 255 -6.239 11.367 -7.579 1.00 0.00 H new ATOM 0 HG21 THR A 255 -4.144 12.518 -7.580 1.00 0.00 H new ATOM 0 HG22 THR A 255 -2.793 11.737 -6.724 1.00 0.00 H new ATOM 0 HG23 THR A 255 -3.387 11.057 -8.258 1.00 0.00 H new ATOM 274 N GLN A 256 -3.434 9.349 -3.862 1.00 0.00 N ATOM 275 CA GLN A 256 -2.548 9.513 -2.716 1.00 0.00 C ATOM 276 C GLN A 256 -2.025 8.164 -2.234 1.00 0.00 C ATOM 277 O GLN A 256 -2.549 7.115 -2.609 1.00 0.00 O ATOM 278 CB GLN A 256 -3.280 10.225 -1.577 1.00 0.00 C ATOM 279 CG GLN A 256 -3.601 11.681 -1.875 1.00 0.00 C ATOM 280 CD GLN A 256 -2.419 12.600 -1.637 1.00 0.00 C ATOM 281 OE1 GLN A 256 -1.332 12.150 -1.274 1.00 0.00 O ATOM 282 NE2 GLN A 256 -2.625 13.895 -1.842 1.00 0.00 N ATOM 0 H GLN A 256 -4.388 9.079 -3.623 1.00 0.00 H new ATOM 0 HA GLN A 256 -1.699 10.120 -3.030 1.00 0.00 H new ATOM 0 HB2 GLN A 256 -4.208 9.693 -1.364 1.00 0.00 H new ATOM 0 HB3 GLN A 256 -2.669 10.174 -0.676 1.00 0.00 H new ATOM 0 HG2 GLN A 256 -3.925 11.773 -2.912 1.00 0.00 H new ATOM 0 HG3 GLN A 256 -4.436 12.000 -1.251 1.00 0.00 H new ATOM 0 HE21 GLN A 256 -3.542 14.224 -2.143 1.00 0.00 H new ATOM 0 HE22 GLN A 256 -1.866 14.561 -1.699 1.00 0.00 H new ATOM 291 N ARG A 257 -0.989 8.199 -1.403 1.00 0.00 N ATOM 292 CA ARG A 257 -0.394 6.979 -0.872 1.00 0.00 C ATOM 293 C ARG A 257 -1.129 6.516 0.382 1.00 0.00 C ATOM 294 O ARG A 257 -1.610 5.386 0.451 1.00 0.00 O ATOM 295 CB ARG A 257 1.086 7.204 -0.555 1.00 0.00 C ATOM 296 CG ARG A 257 1.971 7.262 -1.789 1.00 0.00 C ATOM 297 CD ARG A 257 2.027 8.666 -2.369 1.00 0.00 C ATOM 298 NE ARG A 257 2.611 9.623 -1.432 1.00 0.00 N ATOM 299 CZ ARG A 257 2.626 10.935 -1.636 1.00 0.00 C ATOM 300 NH1 ARG A 257 2.093 11.445 -2.738 1.00 0.00 N ATOM 301 NH2 ARG A 257 3.176 11.741 -0.736 1.00 0.00 N ATOM 0 H ARG A 257 -0.544 9.059 -1.083 1.00 0.00 H new ATOM 0 HA ARG A 257 -0.482 6.202 -1.631 1.00 0.00 H new ATOM 0 HB2 ARG A 257 1.192 8.135 0.002 1.00 0.00 H new ATOM 0 HB3 ARG A 257 1.436 6.402 0.095 1.00 0.00 H new ATOM 0 HG2 ARG A 257 2.978 6.933 -1.532 1.00 0.00 H new ATOM 0 HG3 ARG A 257 1.593 6.571 -2.542 1.00 0.00 H new ATOM 0 HD2 ARG A 257 2.613 8.655 -3.288 1.00 0.00 H new ATOM 0 HD3 ARG A 257 1.021 8.988 -2.636 1.00 0.00 H new ATOM 0 HE ARG A 257 3.030 9.264 -0.574 1.00 0.00 H new ATOM 0 HH11 ARG A 257 1.670 10.829 -3.432 1.00 0.00 H new ATOM 0 HH12 ARG A 257 2.106 12.453 -2.891 1.00 0.00 H new ATOM 0 HH21 ARG A 257 3.587 11.353 0.113 1.00 0.00 H new ATOM 0 HH22 ARG A 257 3.187 12.749 -0.893 1.00 0.00 H new ATOM 315 N GLY A 258 -1.211 7.399 1.373 1.00 0.00 N ATOM 316 CA GLY A 258 -1.888 7.063 2.612 1.00 0.00 C ATOM 317 C GLY A 258 -3.290 6.535 2.382 1.00 0.00 C ATOM 318 O GLY A 258 -3.764 5.671 3.119 1.00 0.00 O ATOM 0 H GLY A 258 -0.821 8.341 1.340 1.00 0.00 H new ATOM 0 HA2 GLY A 258 -1.305 6.315 3.150 1.00 0.00 H new ATOM 0 HA3 GLY A 258 -1.936 7.947 3.248 1.00 0.00 H new ATOM 322 N SER A 259 -3.956 7.056 1.356 1.00 0.00 N ATOM 323 CA SER A 259 -5.315 6.635 1.034 1.00 0.00 C ATOM 324 C SER A 259 -5.376 5.128 0.802 1.00 0.00 C ATOM 325 O SER A 259 -6.207 4.432 1.387 1.00 0.00 O ATOM 326 CB SER A 259 -5.819 7.375 -0.207 1.00 0.00 C ATOM 327 OG SER A 259 -5.953 8.762 0.046 1.00 0.00 O ATOM 0 H SER A 259 -3.577 7.770 0.734 1.00 0.00 H new ATOM 0 HA SER A 259 -5.956 6.881 1.880 1.00 0.00 H new ATOM 0 HB2 SER A 259 -5.126 7.218 -1.034 1.00 0.00 H new ATOM 0 HB3 SER A 259 -6.781 6.964 -0.514 1.00 0.00 H new ATOM 0 HG SER A 259 -6.275 9.212 -0.763 1.00 0.00 H new ATOM 333 N LEU A 260 -4.492 4.632 -0.055 1.00 0.00 N ATOM 334 CA LEU A 260 -4.444 3.207 -0.366 1.00 0.00 C ATOM 335 C LEU A 260 -4.164 2.385 0.888 1.00 0.00 C ATOM 336 O LEU A 260 -4.667 1.273 1.038 1.00 0.00 O ATOM 337 CB LEU A 260 -3.371 2.931 -1.421 1.00 0.00 C ATOM 338 CG LEU A 260 -3.138 1.461 -1.773 1.00 0.00 C ATOM 339 CD1 LEU A 260 -4.399 0.848 -2.363 1.00 0.00 C ATOM 340 CD2 LEU A 260 -1.972 1.322 -2.740 1.00 0.00 C ATOM 0 H LEU A 260 -3.798 5.195 -0.547 1.00 0.00 H new ATOM 0 HA LEU A 260 -5.417 2.913 -0.761 1.00 0.00 H new ATOM 0 HB2 LEU A 260 -3.641 3.464 -2.333 1.00 0.00 H new ATOM 0 HB3 LEU A 260 -2.429 3.354 -1.072 1.00 0.00 H new ATOM 0 HG LEU A 260 -2.890 0.923 -0.858 1.00 0.00 H new ATOM 0 HD11 LEU A 260 -4.215 -0.198 -2.608 1.00 0.00 H new ATOM 0 HD12 LEU A 260 -5.210 0.914 -1.637 1.00 0.00 H new ATOM 0 HD13 LEU A 260 -4.677 1.389 -3.268 1.00 0.00 H new ATOM 0 HD21 LEU A 260 -1.821 0.269 -2.979 1.00 0.00 H new ATOM 0 HD22 LEU A 260 -2.190 1.874 -3.654 1.00 0.00 H new ATOM 0 HD23 LEU A 260 -1.068 1.723 -2.281 1.00 0.00 H new ATOM 352 N ALA A 261 -3.359 2.943 1.787 1.00 0.00 N ATOM 353 CA ALA A 261 -3.016 2.263 3.030 1.00 0.00 C ATOM 354 C ALA A 261 -4.224 2.169 3.956 1.00 0.00 C ATOM 355 O ALA A 261 -4.671 1.075 4.301 1.00 0.00 O ATOM 356 CB ALA A 261 -1.870 2.983 3.726 1.00 0.00 C ATOM 0 H ALA A 261 -2.933 3.863 1.678 1.00 0.00 H new ATOM 0 HA ALA A 261 -2.699 1.249 2.785 1.00 0.00 H new ATOM 0 HB1 ALA A 261 -1.624 2.465 4.653 1.00 0.00 H new ATOM 0 HB2 ALA A 261 -0.997 2.993 3.073 1.00 0.00 H new ATOM 0 HB3 ALA A 261 -2.167 4.007 3.951 1.00 0.00 H new ATOM 362 N VAL A 262 -4.748 3.324 4.356 1.00 0.00 N ATOM 363 CA VAL A 262 -5.905 3.371 5.242 1.00 0.00 C ATOM 364 C VAL A 262 -7.062 2.553 4.680 1.00 0.00 C ATOM 365 O VAL A 262 -7.898 2.045 5.428 1.00 0.00 O ATOM 366 CB VAL A 262 -6.378 4.819 5.470 1.00 0.00 C ATOM 367 CG1 VAL A 262 -7.595 4.846 6.382 1.00 0.00 C ATOM 368 CG2 VAL A 262 -5.251 5.663 6.047 1.00 0.00 C ATOM 0 H VAL A 262 -4.390 4.238 4.081 1.00 0.00 H new ATOM 0 HA VAL A 262 -5.592 2.944 6.195 1.00 0.00 H new ATOM 0 HB VAL A 262 -6.665 5.245 4.508 1.00 0.00 H new ATOM 0 HG11 VAL A 262 -7.915 5.877 6.532 1.00 0.00 H new ATOM 0 HG12 VAL A 262 -8.405 4.278 5.925 1.00 0.00 H new ATOM 0 HG13 VAL A 262 -7.339 4.403 7.344 1.00 0.00 H new ATOM 0 HG21 VAL A 262 -5.603 6.683 6.202 1.00 0.00 H new ATOM 0 HG22 VAL A 262 -4.931 5.241 7.000 1.00 0.00 H new ATOM 0 HG23 VAL A 262 -4.410 5.670 5.353 1.00 0.00 H new ATOM 378 N HIS A 263 -7.104 2.429 3.357 1.00 0.00 N ATOM 379 CA HIS A 263 -8.159 1.671 2.693 1.00 0.00 C ATOM 380 C HIS A 263 -7.925 0.171 2.842 1.00 0.00 C ATOM 381 O HIS A 263 -8.805 -0.561 3.297 1.00 0.00 O ATOM 382 CB HIS A 263 -8.229 2.044 1.212 1.00 0.00 C ATOM 383 CG HIS A 263 -9.179 1.195 0.425 1.00 0.00 C ATOM 384 ND1 HIS A 263 -10.547 1.242 0.593 1.00 0.00 N ATOM 385 CD2 HIS A 263 -8.951 0.273 -0.540 1.00 0.00 C ATOM 386 CE1 HIS A 263 -11.119 0.385 -0.234 1.00 0.00 C ATOM 387 NE2 HIS A 263 -10.173 -0.215 -0.933 1.00 0.00 N ATOM 0 H HIS A 263 -6.420 2.843 2.724 1.00 0.00 H new ATOM 0 HA HIS A 263 -9.107 1.922 3.168 1.00 0.00 H new ATOM 0 HB2 HIS A 263 -8.528 3.088 1.123 1.00 0.00 H new ATOM 0 HB3 HIS A 263 -7.233 1.959 0.777 1.00 0.00 H new ATOM 0 HD2 HIS A 263 -7.988 -0.023 -0.928 1.00 0.00 H new ATOM 0 HE1 HIS A 263 -12.180 0.206 -0.323 1.00 0.00 H new ATOM 0 HE2 HIS A 263 -10.325 -0.926 -1.649 1.00 0.00 H new ATOM 395 N GLN A 264 -6.736 -0.279 2.455 1.00 0.00 N ATOM 396 CA GLN A 264 -6.389 -1.693 2.544 1.00 0.00 C ATOM 397 C GLN A 264 -6.607 -2.218 3.959 1.00 0.00 C ATOM 398 O GLN A 264 -6.885 -3.401 4.157 1.00 0.00 O ATOM 399 CB GLN A 264 -4.934 -1.909 2.125 1.00 0.00 C ATOM 400 CG GLN A 264 -4.759 -2.140 0.633 1.00 0.00 C ATOM 401 CD GLN A 264 -3.496 -2.912 0.306 1.00 0.00 C ATOM 402 OE1 GLN A 264 -2.548 -2.936 1.091 1.00 0.00 O ATOM 403 NE2 GLN A 264 -3.477 -3.551 -0.858 1.00 0.00 N ATOM 0 H GLN A 264 -5.997 0.314 2.077 1.00 0.00 H new ATOM 0 HA GLN A 264 -7.040 -2.246 1.867 1.00 0.00 H new ATOM 0 HB2 GLN A 264 -4.346 -1.040 2.421 1.00 0.00 H new ATOM 0 HB3 GLN A 264 -4.532 -2.765 2.667 1.00 0.00 H new ATOM 0 HG2 GLN A 264 -5.622 -2.684 0.250 1.00 0.00 H new ATOM 0 HG3 GLN A 264 -4.735 -1.178 0.121 1.00 0.00 H new ATOM 0 HE21 GLN A 264 -4.285 -3.504 -1.479 1.00 0.00 H new ATOM 0 HE22 GLN A 264 -2.654 -4.089 -1.131 1.00 0.00 H new ATOM 412 N ARG A 265 -6.479 -1.332 4.941 1.00 0.00 N ATOM 413 CA ARG A 265 -6.660 -1.707 6.338 1.00 0.00 C ATOM 414 C ARG A 265 -8.009 -2.389 6.547 1.00 0.00 C ATOM 415 O ARG A 265 -8.079 -3.504 7.063 1.00 0.00 O ATOM 416 CB ARG A 265 -6.555 -0.474 7.237 1.00 0.00 C ATOM 417 CG ARG A 265 -5.123 -0.061 7.540 1.00 0.00 C ATOM 418 CD ARG A 265 -5.073 1.068 8.557 1.00 0.00 C ATOM 419 NE ARG A 265 -5.619 0.666 9.850 1.00 0.00 N ATOM 420 CZ ARG A 265 -4.945 -0.053 10.741 1.00 0.00 C ATOM 421 NH1 ARG A 265 -3.706 -0.446 10.480 1.00 0.00 N ATOM 422 NH2 ARG A 265 -5.510 -0.380 11.896 1.00 0.00 N ATOM 0 H ARG A 265 -6.250 -0.349 4.795 1.00 0.00 H new ATOM 0 HA ARG A 265 -5.871 -2.410 6.605 1.00 0.00 H new ATOM 0 HB2 ARG A 265 -7.071 0.359 6.759 1.00 0.00 H new ATOM 0 HB3 ARG A 265 -7.073 -0.674 8.175 1.00 0.00 H new ATOM 0 HG2 ARG A 265 -4.568 -0.919 7.920 1.00 0.00 H new ATOM 0 HG3 ARG A 265 -4.632 0.255 6.620 1.00 0.00 H new ATOM 0 HD2 ARG A 265 -4.041 1.395 8.685 1.00 0.00 H new ATOM 0 HD3 ARG A 265 -5.633 1.923 8.177 1.00 0.00 H new ATOM 0 HE ARG A 265 -6.570 0.953 10.082 1.00 0.00 H new ATOM 0 HH11 ARG A 265 -3.268 -0.196 9.593 1.00 0.00 H new ATOM 0 HH12 ARG A 265 -3.191 -0.998 11.166 1.00 0.00 H new ATOM 0 HH21 ARG A 265 -6.463 -0.079 12.101 1.00 0.00 H new ATOM 0 HH22 ARG A 265 -4.991 -0.932 12.579 1.00 0.00 H new ATOM 436 N SER A 266 -9.078 -1.710 6.144 1.00 0.00 N ATOM 437 CA SER A 266 -10.426 -2.248 6.292 1.00 0.00 C ATOM 438 C SER A 266 -10.773 -3.169 5.126 1.00 0.00 C ATOM 439 O SER A 266 -11.414 -4.205 5.308 1.00 0.00 O ATOM 440 CB SER A 266 -11.445 -1.110 6.379 1.00 0.00 C ATOM 441 OG SER A 266 -12.641 -1.544 7.003 1.00 0.00 O ATOM 0 H SER A 266 -9.037 -0.787 5.713 1.00 0.00 H new ATOM 0 HA SER A 266 -10.461 -2.828 7.214 1.00 0.00 H new ATOM 0 HB2 SER A 266 -11.019 -0.278 6.940 1.00 0.00 H new ATOM 0 HB3 SER A 266 -11.667 -0.739 5.378 1.00 0.00 H new ATOM 0 HG SER A 266 -13.276 -0.799 7.048 1.00 0.00 H new ATOM 447 N CYS A 267 -10.346 -2.784 3.928 1.00 0.00 N ATOM 448 CA CYS A 267 -10.611 -3.574 2.732 1.00 0.00 C ATOM 449 C CYS A 267 -10.070 -4.993 2.885 1.00 0.00 C ATOM 450 O CYS A 267 -8.884 -5.191 3.145 1.00 0.00 O ATOM 451 CB CYS A 267 -9.982 -2.907 1.506 1.00 0.00 C ATOM 452 SG CYS A 267 -10.696 -3.446 -0.081 1.00 0.00 S ATOM 0 H CYS A 267 -9.815 -1.930 3.760 1.00 0.00 H new ATOM 0 HA CYS A 267 -11.691 -3.629 2.595 1.00 0.00 H new ATOM 0 HB2 CYS A 267 -10.095 -1.827 1.595 1.00 0.00 H new ATOM 0 HB3 CYS A 267 -8.912 -3.116 1.501 1.00 0.00 H new ATOM 0 HG CYS A 267 -9.878 -3.152 -1.047 1.00 0.00 H new