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= 0.404 USER MOD Set 1.2: A 250 CYS SG : rot -46:sc= 0.931 USER MOD Set 1.3: A 263 HIS : no HD1:sc= 0.535 K(o=2,f=-2.7!) USER MOD Set 1.4: A 267 CYS SG : rot -172:sc= 0.107 USER MOD Single : A 245 TYR OH : rot 180:sc= 0 USER MOD Single : A 249 GLN : amide:sc= -0.0258 X(o=-0.026,f=0) 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 K(o=0,f=-0.87) USER MOD Single : A 259 SER OG : rot 180:sc= 0 USER MOD Single : A 264 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 266 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N PRO A 244 -0.141 6.371 -10.505 1.00 0.00 N ATOM 103 CA PRO A 244 -1.469 5.904 -10.095 1.00 0.00 C ATOM 104 C PRO A 244 -1.400 4.656 -9.222 1.00 0.00 C ATOM 105 O PRO A 244 -0.481 3.846 -9.350 1.00 0.00 O ATOM 106 CB PRO A 244 -2.161 5.590 -11.423 1.00 0.00 C ATOM 107 CG PRO A 244 -1.481 6.464 -12.420 1.00 0.00 C ATOM 108 CD PRO A 244 -0.069 6.641 -11.951 1.00 0.00 C ATOM 0 HA PRO A 244 -1.993 6.645 -9.491 1.00 0.00 H new ATOM 0 HB2 PRO A 244 -2.058 4.537 -11.684 1.00 0.00 H new ATOM 0 HB3 PRO A 244 -3.229 5.803 -11.373 1.00 0.00 H new ATOM 0 HG2 PRO A 244 -1.505 6.011 -13.411 1.00 0.00 H new ATOM 0 HG3 PRO A 244 -1.986 7.427 -12.498 1.00 0.00 H new ATOM 0 HD2 PRO A 244 0.609 5.951 -12.453 1.00 0.00 H new ATOM 0 HD3 PRO A 244 0.296 7.648 -12.152 1.00 0.00 H new ATOM 116 N TYR A 245 -2.378 4.505 -8.335 1.00 0.00 N ATOM 117 CA TYR A 245 -2.427 3.356 -7.439 1.00 0.00 C ATOM 118 C TYR A 245 -3.675 2.517 -7.697 1.00 0.00 C ATOM 119 O TYR A 245 -4.653 2.997 -8.273 1.00 0.00 O ATOM 120 CB TYR A 245 -2.402 3.818 -5.981 1.00 0.00 C ATOM 121 CG TYR A 245 -1.294 4.801 -5.677 1.00 0.00 C ATOM 122 CD1 TYR A 245 -0.025 4.359 -5.324 1.00 0.00 C ATOM 123 CD2 TYR A 245 -1.517 6.171 -5.740 1.00 0.00 C ATOM 124 CE1 TYR A 245 0.990 5.254 -5.044 1.00 0.00 C ATOM 125 CE2 TYR A 245 -0.508 7.072 -5.464 1.00 0.00 C ATOM 126 CZ TYR A 245 0.744 6.609 -5.116 1.00 0.00 C ATOM 127 OH TYR A 245 1.752 7.504 -4.838 1.00 0.00 O ATOM 0 H TYR A 245 -3.147 5.164 -8.218 1.00 0.00 H new ATOM 0 HA TYR A 245 -1.550 2.739 -7.633 1.00 0.00 H new ATOM 0 HB2 TYR A 245 -3.360 4.277 -5.737 1.00 0.00 H new ATOM 0 HB3 TYR A 245 -2.292 2.947 -5.334 1.00 0.00 H new ATOM 0 HD1 TYR A 245 0.171 3.299 -5.268 1.00 0.00 H new ATOM 0 HD2 TYR A 245 -2.497 6.537 -6.010 1.00 0.00 H new ATOM 0 HE1 TYR A 245 1.971 4.894 -4.770 1.00 0.00 H new ATOM 0 HE2 TYR A 245 -0.698 8.134 -5.520 1.00 0.00 H new ATOM 0 HH TYR A 245 1.414 8.419 -4.936 1.00 0.00 H new ATOM 137 N LEU A 246 -3.635 1.261 -7.266 1.00 0.00 N ATOM 138 CA LEU A 246 -4.763 0.354 -7.449 1.00 0.00 C ATOM 139 C LEU A 246 -4.752 -0.747 -6.393 1.00 0.00 C ATOM 140 O LEU A 246 -3.764 -1.466 -6.240 1.00 0.00 O ATOM 141 CB LEU A 246 -4.723 -0.265 -8.847 1.00 0.00 C ATOM 142 CG LEU A 246 -5.259 0.608 -9.983 1.00 0.00 C ATOM 143 CD1 LEU A 246 -5.122 -0.109 -11.317 1.00 0.00 C ATOM 144 CD2 LEU A 246 -6.710 0.987 -9.725 1.00 0.00 C ATOM 0 H LEU A 246 -2.834 0.848 -6.788 1.00 0.00 H new ATOM 0 HA LEU A 246 -5.682 0.929 -7.339 1.00 0.00 H new ATOM 0 HB2 LEU A 246 -3.691 -0.531 -9.076 1.00 0.00 H new ATOM 0 HB3 LEU A 246 -5.294 -1.193 -8.828 1.00 0.00 H new ATOM 0 HG LEU A 246 -4.667 1.523 -10.023 1.00 0.00 H new ATOM 0 HD11 LEU A 246 -5.508 0.527 -12.113 1.00 0.00 H new ATOM 0 HD12 LEU A 246 -4.071 -0.329 -11.506 1.00 0.00 H new ATOM 0 HD13 LEU A 246 -5.688 -1.040 -11.289 1.00 0.00 H new ATOM 0 HD21 LEU A 246 -7.075 1.608 -10.543 1.00 0.00 H new ATOM 0 HD22 LEU A 246 -7.316 0.083 -9.657 1.00 0.00 H new ATOM 0 HD23 LEU A 246 -6.780 1.542 -8.789 1.00 0.00 H new ATOM 156 N CYS A 247 -5.858 -0.875 -5.667 1.00 0.00 N ATOM 157 CA CYS A 247 -5.978 -1.888 -4.627 1.00 0.00 C ATOM 158 C CYS A 247 -5.942 -3.291 -5.227 1.00 0.00 C ATOM 159 O CYS A 247 -6.547 -3.548 -6.267 1.00 0.00 O ATOM 160 CB CYS A 247 -7.275 -1.691 -3.840 1.00 0.00 C ATOM 161 SG CYS A 247 -7.435 -2.775 -2.385 1.00 0.00 S ATOM 0 H CYS A 247 -6.685 -0.288 -5.781 1.00 0.00 H new ATOM 0 HA CYS A 247 -5.131 -1.779 -3.950 1.00 0.00 H new ATOM 0 HB2 CYS A 247 -7.335 -0.653 -3.514 1.00 0.00 H new ATOM 0 HB3 CYS A 247 -8.121 -1.866 -4.505 1.00 0.00 H new ATOM 0 HG CYS A 247 -6.742 -2.285 -1.401 1.00 0.00 H new ATOM 166 N GLY A 248 -5.229 -4.195 -4.563 1.00 0.00 N ATOM 167 CA GLY A 248 -5.127 -5.560 -5.045 1.00 0.00 C ATOM 168 C GLY A 248 -6.160 -6.475 -4.418 1.00 0.00 C ATOM 169 O GLY A 248 -5.937 -7.679 -4.292 1.00 0.00 O ATOM 0 H GLY A 248 -4.720 -4.007 -3.699 1.00 0.00 H new ATOM 0 HA2 GLY A 248 -5.248 -5.569 -6.128 1.00 0.00 H new ATOM 0 HA3 GLY A 248 -4.129 -5.944 -4.832 1.00 0.00 H new ATOM 173 N GLN A 249 -7.293 -5.903 -4.023 1.00 0.00 N ATOM 174 CA GLN A 249 -8.363 -6.676 -3.403 1.00 0.00 C ATOM 175 C GLN A 249 -9.705 -6.374 -4.063 1.00 0.00 C ATOM 176 O GLN A 249 -10.516 -7.273 -4.284 1.00 0.00 O ATOM 177 CB GLN A 249 -8.438 -6.373 -1.906 1.00 0.00 C ATOM 178 CG GLN A 249 -7.260 -6.919 -1.115 1.00 0.00 C ATOM 179 CD GLN A 249 -7.451 -8.367 -0.709 1.00 0.00 C ATOM 180 OE1 GLN A 249 -7.888 -8.659 0.405 1.00 0.00 O ATOM 181 NE2 GLN A 249 -7.124 -9.284 -1.612 1.00 0.00 N ATOM 0 H GLN A 249 -7.494 -4.908 -4.121 1.00 0.00 H new ATOM 0 HA GLN A 249 -8.140 -7.734 -3.541 1.00 0.00 H new ATOM 0 HB2 GLN A 249 -8.491 -5.294 -1.764 1.00 0.00 H new ATOM 0 HB3 GLN A 249 -9.360 -6.793 -1.505 1.00 0.00 H new ATOM 0 HG2 GLN A 249 -6.353 -6.830 -1.713 1.00 0.00 H new ATOM 0 HG3 GLN A 249 -7.114 -6.311 -0.222 1.00 0.00 H new ATOM 0 HE21 GLN A 249 -6.766 -8.998 -2.523 1.00 0.00 H new ATOM 0 HE22 GLN A 249 -7.231 -10.275 -1.395 1.00 0.00 H new ATOM 190 N CYS A 250 -9.932 -5.103 -4.375 1.00 0.00 N ATOM 191 CA CYS A 250 -11.176 -4.681 -5.009 1.00 0.00 C ATOM 192 C CYS A 250 -10.908 -4.076 -6.384 1.00 0.00 C ATOM 193 O CYS A 250 -11.680 -4.272 -7.321 1.00 0.00 O ATOM 194 CB CYS A 250 -11.904 -3.665 -4.126 1.00 0.00 C ATOM 195 SG CYS A 250 -10.875 -2.250 -3.619 1.00 0.00 S ATOM 0 H CYS A 250 -9.271 -4.347 -4.199 1.00 0.00 H new ATOM 0 HA CYS A 250 -11.807 -5.561 -5.135 1.00 0.00 H new ATOM 0 HB2 CYS A 250 -12.777 -3.292 -4.663 1.00 0.00 H new ATOM 0 HB3 CYS A 250 -12.271 -4.172 -3.234 1.00 0.00 H new ATOM 0 HG CYS A 250 -9.721 -2.680 -3.203 1.00 0.00 H new ATOM 200 N GLY A 251 -9.806 -3.340 -6.496 1.00 0.00 N ATOM 201 CA GLY A 251 -9.456 -2.717 -7.760 1.00 0.00 C ATOM 202 C GLY A 251 -9.804 -1.243 -7.796 1.00 0.00 C ATOM 203 O GLY A 251 -10.035 -0.678 -8.865 1.00 0.00 O ATOM 0 H GLY A 251 -9.150 -3.164 -5.735 1.00 0.00 H new ATOM 0 HA2 GLY A 251 -8.388 -2.839 -7.938 1.00 0.00 H new ATOM 0 HA3 GLY A 251 -9.975 -3.229 -8.570 1.00 0.00 H new ATOM 207 N LYS A 252 -9.844 -0.617 -6.625 1.00 0.00 N ATOM 208 CA LYS A 252 -10.167 0.802 -6.525 1.00 0.00 C ATOM 209 C LYS A 252 -8.946 1.661 -6.836 1.00 0.00 C ATOM 210 O LYS A 252 -7.812 1.263 -6.572 1.00 0.00 O ATOM 211 CB LYS A 252 -10.692 1.129 -5.126 1.00 0.00 C ATOM 212 CG LYS A 252 -10.934 2.611 -4.898 1.00 0.00 C ATOM 213 CD LYS A 252 -11.670 2.862 -3.593 1.00 0.00 C ATOM 214 CE LYS A 252 -13.178 2.855 -3.793 1.00 0.00 C ATOM 215 NZ LYS A 252 -13.892 3.498 -2.656 1.00 0.00 N ATOM 0 H LYS A 252 -9.657 -1.070 -5.731 1.00 0.00 H new ATOM 0 HA LYS A 252 -10.942 1.025 -7.258 1.00 0.00 H new ATOM 0 HB2 LYS A 252 -11.624 0.588 -4.961 1.00 0.00 H new ATOM 0 HB3 LYS A 252 -9.978 0.768 -4.386 1.00 0.00 H new ATOM 0 HG2 LYS A 252 -9.980 3.139 -4.886 1.00 0.00 H new ATOM 0 HG3 LYS A 252 -11.513 3.018 -5.727 1.00 0.00 H new ATOM 0 HD2 LYS A 252 -11.395 2.098 -2.866 1.00 0.00 H new ATOM 0 HD3 LYS A 252 -11.361 3.822 -3.179 1.00 0.00 H new ATOM 0 HE2 LYS A 252 -13.424 3.377 -4.718 1.00 0.00 H new ATOM 0 HE3 LYS A 252 -13.525 1.828 -3.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 252 -14.917 3.473 -2.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 252 -13.678 2.985 -1.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 252 -13.581 4.486 -2.565 1.00 0.00 H new ATOM 229 N SER A 253 -9.187 2.842 -7.398 1.00 0.00 N ATOM 230 CA SER A 253 -8.106 3.757 -7.746 1.00 0.00 C ATOM 231 C SER A 253 -7.916 4.812 -6.661 1.00 0.00 C ATOM 232 O SER A 253 -8.842 5.122 -5.911 1.00 0.00 O ATOM 233 CB SER A 253 -8.395 4.434 -9.087 1.00 0.00 C ATOM 234 OG SER A 253 -9.308 5.506 -8.931 1.00 0.00 O ATOM 0 H SER A 253 -10.120 3.187 -7.622 1.00 0.00 H new ATOM 0 HA SER A 253 -7.186 3.178 -7.830 1.00 0.00 H new ATOM 0 HB2 SER A 253 -7.465 4.804 -9.519 1.00 0.00 H new ATOM 0 HB3 SER A 253 -8.803 3.704 -9.786 1.00 0.00 H new ATOM 0 HG SER A 253 -9.475 5.923 -9.802 1.00 0.00 H new ATOM 240 N PHE A 254 -6.709 5.361 -6.583 1.00 0.00 N ATOM 241 CA PHE A 254 -6.395 6.382 -5.590 1.00 0.00 C ATOM 242 C PHE A 254 -5.372 7.375 -6.134 1.00 0.00 C ATOM 243 O PHE A 254 -4.729 7.126 -7.154 1.00 0.00 O ATOM 244 CB PHE A 254 -5.862 5.732 -4.311 1.00 0.00 C ATOM 245 CG PHE A 254 -6.844 4.803 -3.656 1.00 0.00 C ATOM 246 CD1 PHE A 254 -6.916 3.472 -4.033 1.00 0.00 C ATOM 247 CD2 PHE A 254 -7.695 5.262 -2.664 1.00 0.00 C ATOM 248 CE1 PHE A 254 -7.818 2.615 -3.432 1.00 0.00 C ATOM 249 CE2 PHE A 254 -8.599 4.409 -2.059 1.00 0.00 C ATOM 250 CZ PHE A 254 -8.662 3.084 -2.444 1.00 0.00 C ATOM 0 H PHE A 254 -5.931 5.116 -7.196 1.00 0.00 H new ATOM 0 HA PHE A 254 -7.313 6.923 -5.360 1.00 0.00 H new ATOM 0 HB2 PHE A 254 -4.952 5.179 -4.546 1.00 0.00 H new ATOM 0 HB3 PHE A 254 -5.586 6.514 -3.603 1.00 0.00 H new ATOM 0 HD1 PHE A 254 -6.260 3.100 -4.806 1.00 0.00 H new ATOM 0 HD2 PHE A 254 -7.652 6.297 -2.360 1.00 0.00 H new ATOM 0 HE1 PHE A 254 -7.863 1.579 -3.734 1.00 0.00 H new ATOM 0 HE2 PHE A 254 -9.256 4.779 -1.285 1.00 0.00 H new ATOM 0 HZ PHE A 254 -9.369 2.417 -1.974 1.00 0.00 H new ATOM 260 N THR A 255 -5.227 8.503 -5.446 1.00 0.00 N ATOM 261 CA THR A 255 -4.285 9.535 -5.859 1.00 0.00 C ATOM 262 C THR A 255 -3.165 9.698 -4.838 1.00 0.00 C ATOM 263 O THR A 255 -2.047 10.077 -5.185 1.00 0.00 O ATOM 264 CB THR A 255 -4.988 10.891 -6.055 1.00 0.00 C ATOM 265 OG1 THR A 255 -5.881 11.142 -4.964 1.00 0.00 O ATOM 266 CG2 THR A 255 -5.760 10.917 -7.366 1.00 0.00 C ATOM 0 H THR A 255 -5.751 8.725 -4.599 1.00 0.00 H new ATOM 0 HA THR A 255 -3.861 9.213 -6.810 1.00 0.00 H new ATOM 0 HB THR A 255 -4.225 11.669 -6.086 1.00 0.00 H new ATOM 0 HG1 THR A 255 -6.323 12.007 -5.095 1.00 0.00 H new ATOM 0 HG21 THR A 255 -6.248 11.885 -7.482 1.00 0.00 H new ATOM 0 HG22 THR A 255 -5.073 10.755 -8.196 1.00 0.00 H new ATOM 0 HG23 THR A 255 -6.513 10.129 -7.360 1.00 0.00 H new ATOM 274 N GLN A 256 -3.473 9.410 -3.578 1.00 0.00 N ATOM 275 CA GLN A 256 -2.491 9.525 -2.506 1.00 0.00 C ATOM 276 C GLN A 256 -2.027 8.148 -2.043 1.00 0.00 C ATOM 277 O GLN A 256 -2.812 7.202 -1.992 1.00 0.00 O ATOM 278 CB GLN A 256 -3.081 10.301 -1.327 1.00 0.00 C ATOM 279 CG GLN A 256 -3.401 11.751 -1.652 1.00 0.00 C ATOM 280 CD GLN A 256 -3.918 12.518 -0.451 1.00 0.00 C ATOM 281 OE1 GLN A 256 -4.103 11.954 0.628 1.00 0.00 O ATOM 282 NE2 GLN A 256 -4.154 13.812 -0.631 1.00 0.00 N ATOM 0 H GLN A 256 -4.394 9.095 -3.274 1.00 0.00 H new ATOM 0 HA GLN A 256 -1.629 10.067 -2.894 1.00 0.00 H new ATOM 0 HB2 GLN A 256 -3.991 9.803 -0.994 1.00 0.00 H new ATOM 0 HB3 GLN A 256 -2.378 10.271 -0.495 1.00 0.00 H new ATOM 0 HG2 GLN A 256 -2.504 12.240 -2.032 1.00 0.00 H new ATOM 0 HG3 GLN A 256 -4.145 11.785 -2.448 1.00 0.00 H new ATOM 0 HE21 GLN A 256 -3.987 14.239 -1.542 1.00 0.00 H new ATOM 0 HE22 GLN A 256 -4.502 14.379 0.142 1.00 0.00 H new ATOM 291 N ARG A 257 -0.745 8.044 -1.706 1.00 0.00 N ATOM 292 CA ARG A 257 -0.176 6.783 -1.248 1.00 0.00 C ATOM 293 C ARG A 257 -0.768 6.375 0.098 1.00 0.00 C ATOM 294 O ARG A 257 -1.040 5.199 0.338 1.00 0.00 O ATOM 295 CB ARG A 257 1.345 6.897 -1.134 1.00 0.00 C ATOM 296 CG ARG A 257 2.035 5.576 -0.836 1.00 0.00 C ATOM 297 CD ARG A 257 3.514 5.628 -1.184 1.00 0.00 C ATOM 298 NE ARG A 257 4.206 6.700 -0.474 1.00 0.00 N ATOM 299 CZ ARG A 257 4.483 6.663 0.824 1.00 0.00 C ATOM 300 NH1 ARG A 257 4.129 5.612 1.551 1.00 0.00 N ATOM 301 NH2 ARG A 257 5.116 7.678 1.398 1.00 0.00 N ATOM 0 H ARG A 257 -0.082 8.818 -1.742 1.00 0.00 H new ATOM 0 HA ARG A 257 -0.423 6.015 -1.981 1.00 0.00 H new ATOM 0 HB2 ARG A 257 1.741 7.302 -2.065 1.00 0.00 H new ATOM 0 HB3 ARG A 257 1.589 7.610 -0.347 1.00 0.00 H new ATOM 0 HG2 ARG A 257 1.917 5.333 0.220 1.00 0.00 H new ATOM 0 HG3 ARG A 257 1.555 4.778 -1.402 1.00 0.00 H new ATOM 0 HD2 ARG A 257 3.978 4.673 -0.939 1.00 0.00 H new ATOM 0 HD3 ARG A 257 3.629 5.772 -2.258 1.00 0.00 H new ATOM 0 HE ARG A 257 4.492 7.523 -1.005 1.00 0.00 H new ATOM 0 HH11 ARG A 257 3.643 4.830 1.113 1.00 0.00 H new ATOM 0 HH12 ARG A 257 4.343 5.586 2.548 1.00 0.00 H new ATOM 0 HH21 ARG A 257 5.390 8.488 0.842 1.00 0.00 H new ATOM 0 HH22 ARG A 257 5.328 7.648 2.395 1.00 0.00 H new ATOM 315 N GLY A 258 -0.966 7.356 0.973 1.00 0.00 N ATOM 316 CA GLY A 258 -1.524 7.080 2.284 1.00 0.00 C ATOM 317 C GLY A 258 -2.941 6.546 2.210 1.00 0.00 C ATOM 318 O GLY A 258 -3.389 5.828 3.104 1.00 0.00 O ATOM 0 H GLY A 258 -0.750 8.337 0.797 1.00 0.00 H new ATOM 0 HA2 GLY A 258 -0.893 6.356 2.799 1.00 0.00 H new ATOM 0 HA3 GLY A 258 -1.514 7.993 2.880 1.00 0.00 H new ATOM 322 N SER A 259 -3.650 6.900 1.142 1.00 0.00 N ATOM 323 CA SER A 259 -5.027 6.457 0.958 1.00 0.00 C ATOM 324 C SER A 259 -5.091 4.943 0.781 1.00 0.00 C ATOM 325 O SER A 259 -5.871 4.261 1.447 1.00 0.00 O ATOM 326 CB SER A 259 -5.650 7.150 -0.256 1.00 0.00 C ATOM 327 OG SER A 259 -6.100 8.452 0.077 1.00 0.00 O ATOM 0 H SER A 259 -3.293 7.492 0.392 1.00 0.00 H new ATOM 0 HA SER A 259 -5.592 6.726 1.851 1.00 0.00 H new ATOM 0 HB2 SER A 259 -4.917 7.210 -1.061 1.00 0.00 H new ATOM 0 HB3 SER A 259 -6.485 6.557 -0.629 1.00 0.00 H new ATOM 0 HG SER A 259 -6.492 8.875 -0.715 1.00 0.00 H new ATOM 333 N LEU A 260 -4.266 4.423 -0.121 1.00 0.00 N ATOM 334 CA LEU A 260 -4.228 2.990 -0.387 1.00 0.00 C ATOM 335 C LEU A 260 -4.036 2.201 0.905 1.00 0.00 C ATOM 336 O LEU A 260 -4.753 1.235 1.166 1.00 0.00 O ATOM 337 CB LEU A 260 -3.101 2.663 -1.369 1.00 0.00 C ATOM 338 CG LEU A 260 -2.939 1.188 -1.737 1.00 0.00 C ATOM 339 CD1 LEU A 260 -4.189 0.670 -2.431 1.00 0.00 C ATOM 340 CD2 LEU A 260 -1.716 0.990 -2.621 1.00 0.00 C ATOM 0 H LEU A 260 -3.614 4.973 -0.681 1.00 0.00 H new ATOM 0 HA LEU A 260 -5.182 2.702 -0.829 1.00 0.00 H new ATOM 0 HB2 LEU A 260 -3.269 3.229 -2.285 1.00 0.00 H new ATOM 0 HB3 LEU A 260 -2.162 3.016 -0.944 1.00 0.00 H new ATOM 0 HG LEU A 260 -2.796 0.618 -0.819 1.00 0.00 H new ATOM 0 HD11 LEU A 260 -4.055 -0.381 -2.685 1.00 0.00 H new ATOM 0 HD12 LEU A 260 -5.045 0.776 -1.765 1.00 0.00 H new ATOM 0 HD13 LEU A 260 -4.364 1.244 -3.341 1.00 0.00 H new ATOM 0 HD21 LEU A 260 -1.616 -0.066 -2.873 1.00 0.00 H new ATOM 0 HD22 LEU A 260 -1.830 1.572 -3.535 1.00 0.00 H new ATOM 0 HD23 LEU A 260 -0.825 1.322 -2.088 1.00 0.00 H new ATOM 352 N ALA A 261 -3.067 2.621 1.710 1.00 0.00 N ATOM 353 CA ALA A 261 -2.784 1.957 2.977 1.00 0.00 C ATOM 354 C ALA A 261 -4.012 1.954 3.881 1.00 0.00 C ATOM 355 O ALA A 261 -4.493 0.896 4.288 1.00 0.00 O ATOM 356 CB ALA A 261 -1.613 2.632 3.677 1.00 0.00 C ATOM 0 H ALA A 261 -2.464 3.418 1.508 1.00 0.00 H new ATOM 0 HA ALA A 261 -2.518 0.921 2.765 1.00 0.00 H new ATOM 0 HB1 ALA A 261 -1.413 2.126 4.621 1.00 0.00 H new ATOM 0 HB2 ALA A 261 -0.729 2.578 3.042 1.00 0.00 H new ATOM 0 HB3 ALA A 261 -1.857 3.677 3.870 1.00 0.00 H new ATOM 362 N VAL A 262 -4.515 3.144 4.192 1.00 0.00 N ATOM 363 CA VAL A 262 -5.688 3.278 5.048 1.00 0.00 C ATOM 364 C VAL A 262 -6.851 2.445 4.521 1.00 0.00 C ATOM 365 O VAL A 262 -7.625 1.879 5.295 1.00 0.00 O ATOM 366 CB VAL A 262 -6.135 4.748 5.163 1.00 0.00 C ATOM 367 CG1 VAL A 262 -7.371 4.863 6.041 1.00 0.00 C ATOM 368 CG2 VAL A 262 -5.003 5.607 5.705 1.00 0.00 C ATOM 0 H VAL A 262 -4.129 4.029 3.864 1.00 0.00 H new ATOM 0 HA VAL A 262 -5.402 2.915 6.035 1.00 0.00 H new ATOM 0 HB VAL A 262 -6.392 5.111 4.168 1.00 0.00 H new ATOM 0 HG11 VAL A 262 -7.672 5.908 6.111 1.00 0.00 H new ATOM 0 HG12 VAL A 262 -8.182 4.280 5.605 1.00 0.00 H new ATOM 0 HG13 VAL A 262 -7.146 4.483 7.038 1.00 0.00 H new ATOM 0 HG21 VAL A 262 -5.336 6.642 5.780 1.00 0.00 H new ATOM 0 HG22 VAL A 262 -4.713 5.247 6.692 1.00 0.00 H new ATOM 0 HG23 VAL A 262 -4.148 5.549 5.032 1.00 0.00 H new ATOM 378 N HIS A 263 -6.969 2.372 3.199 1.00 0.00 N ATOM 379 CA HIS A 263 -8.037 1.606 2.568 1.00 0.00 C ATOM 380 C HIS A 263 -7.873 0.114 2.844 1.00 0.00 C ATOM 381 O HIS A 263 -8.844 -0.582 3.138 1.00 0.00 O ATOM 382 CB HIS A 263 -8.052 1.858 1.060 1.00 0.00 C ATOM 383 CG HIS A 263 -9.001 0.972 0.314 1.00 0.00 C ATOM 384 ND1 HIS A 263 -10.361 1.197 0.265 1.00 0.00 N ATOM 385 CD2 HIS A 263 -8.780 -0.145 -0.418 1.00 0.00 C ATOM 386 CE1 HIS A 263 -10.935 0.256 -0.463 1.00 0.00 C ATOM 387 NE2 HIS A 263 -9.997 -0.571 -0.890 1.00 0.00 N ATOM 0 H HIS A 263 -6.338 2.834 2.544 1.00 0.00 H new ATOM 0 HA HIS A 263 -8.985 1.934 2.994 1.00 0.00 H new ATOM 0 HB2 HIS A 263 -8.319 2.899 0.877 1.00 0.00 H new ATOM 0 HB3 HIS A 263 -7.046 1.713 0.666 1.00 0.00 H new ATOM 0 HD2 HIS A 263 -7.824 -0.614 -0.597 1.00 0.00 H new ATOM 0 HE1 HIS A 263 -11.991 0.176 -0.673 1.00 0.00 H new ATOM 0 HE2 HIS A 263 -10.152 -1.392 -1.475 1.00 0.00 H new ATOM 395 N GLN A 264 -6.638 -0.368 2.748 1.00 0.00 N ATOM 396 CA GLN A 264 -6.348 -1.777 2.986 1.00 0.00 C ATOM 397 C GLN A 264 -6.842 -2.209 4.363 1.00 0.00 C ATOM 398 O GLN A 264 -7.138 -3.383 4.587 1.00 0.00 O ATOM 399 CB GLN A 264 -4.846 -2.038 2.865 1.00 0.00 C ATOM 400 CG GLN A 264 -4.366 -2.176 1.429 1.00 0.00 C ATOM 401 CD GLN A 264 -2.894 -2.527 1.337 1.00 0.00 C ATOM 402 OE1 GLN A 264 -2.164 -2.458 2.327 1.00 0.00 O ATOM 403 NE2 GLN A 264 -2.449 -2.905 0.145 1.00 0.00 N ATOM 0 H GLN A 264 -5.823 0.196 2.507 1.00 0.00 H new ATOM 0 HA GLN A 264 -6.873 -2.363 2.231 1.00 0.00 H new ATOM 0 HB2 GLN A 264 -4.304 -1.222 3.344 1.00 0.00 H new ATOM 0 HB3 GLN A 264 -4.599 -2.948 3.411 1.00 0.00 H new ATOM 0 HG2 GLN A 264 -4.951 -2.946 0.927 1.00 0.00 H new ATOM 0 HG3 GLN A 264 -4.547 -1.241 0.898 1.00 0.00 H new ATOM 0 HE21 GLN A 264 -3.089 -2.948 -0.648 1.00 0.00 H new ATOM 0 HE22 GLN A 264 -1.467 -3.152 0.022 1.00 0.00 H new ATOM 412 N ARG A 265 -6.928 -1.253 5.282 1.00 0.00 N ATOM 413 CA ARG A 265 -7.385 -1.536 6.638 1.00 0.00 C ATOM 414 C ARG A 265 -8.816 -2.064 6.630 1.00 0.00 C ATOM 415 O ARG A 265 -9.093 -3.144 7.151 1.00 0.00 O ATOM 416 CB ARG A 265 -7.300 -0.275 7.500 1.00 0.00 C ATOM 417 CG ARG A 265 -5.909 0.336 7.549 1.00 0.00 C ATOM 418 CD ARG A 265 -5.733 1.223 8.772 1.00 0.00 C ATOM 419 NE ARG A 265 -6.708 2.310 8.805 1.00 0.00 N ATOM 420 CZ ARG A 265 -6.699 3.278 9.715 1.00 0.00 C ATOM 421 NH1 ARG A 265 -5.772 3.293 10.662 1.00 0.00 N ATOM 422 NH2 ARG A 265 -7.620 4.232 9.679 1.00 0.00 N ATOM 0 H ARG A 265 -6.688 -0.276 5.113 1.00 0.00 H new ATOM 0 HA ARG A 265 -6.736 -2.302 7.061 1.00 0.00 H new ATOM 0 HB2 ARG A 265 -8.000 0.466 7.115 1.00 0.00 H new ATOM 0 HB3 ARG A 265 -7.618 -0.516 8.514 1.00 0.00 H new ATOM 0 HG2 ARG A 265 -5.162 -0.458 7.563 1.00 0.00 H new ATOM 0 HG3 ARG A 265 -5.735 0.921 6.646 1.00 0.00 H new ATOM 0 HD2 ARG A 265 -5.832 0.620 9.674 1.00 0.00 H new ATOM 0 HD3 ARG A 265 -4.726 1.639 8.776 1.00 0.00 H new ATOM 0 HE ARG A 265 -7.436 2.327 8.090 1.00 0.00 H new ATOM 0 HH11 ARG A 265 -5.063 2.560 10.693 1.00 0.00 H new ATOM 0 HH12 ARG A 265 -5.767 4.037 11.359 1.00 0.00 H new ATOM 0 HH21 ARG A 265 -8.336 4.223 8.952 1.00 0.00 H new ATOM 0 HH22 ARG A 265 -7.612 4.975 10.378 1.00 0.00 H new ATOM 436 N SER A 266 -9.723 -1.294 6.036 1.00 0.00 N ATOM 437 CA SER A 266 -11.126 -1.682 5.965 1.00 0.00 C ATOM 438 C SER A 266 -11.344 -2.738 4.885 1.00 0.00 C ATOM 439 O SER A 266 -12.164 -3.643 5.041 1.00 0.00 O ATOM 440 CB SER A 266 -12.002 -0.460 5.682 1.00 0.00 C ATOM 441 OG SER A 266 -13.378 -0.783 5.784 1.00 0.00 O ATOM 0 H SER A 266 -9.510 -0.398 5.597 1.00 0.00 H new ATOM 0 HA SER A 266 -11.408 -2.108 6.928 1.00 0.00 H new ATOM 0 HB2 SER A 266 -11.759 0.336 6.386 1.00 0.00 H new ATOM 0 HB3 SER A 266 -11.788 -0.079 4.684 1.00 0.00 H new ATOM 0 HG SER A 266 -13.916 0.015 5.600 1.00 0.00 H new ATOM 447 N CYS A 267 -10.603 -2.616 3.789 1.00 0.00 N ATOM 448 CA CYS A 267 -10.713 -3.558 2.682 1.00 0.00 C ATOM 449 C CYS A 267 -10.296 -4.959 3.116 1.00 0.00 C ATOM 450 O CYS A 267 -9.135 -5.198 3.448 1.00 0.00 O ATOM 451 CB CYS A 267 -9.849 -3.098 1.506 1.00 0.00 C ATOM 452 SG CYS A 267 -10.304 -3.850 -0.090 1.00 0.00 S ATOM 0 H CYS A 267 -9.919 -1.873 3.644 1.00 0.00 H new ATOM 0 HA CYS A 267 -11.756 -3.590 2.368 1.00 0.00 H new ATOM 0 HB2 CYS A 267 -9.921 -2.014 1.418 1.00 0.00 H new ATOM 0 HB3 CYS A 267 -8.806 -3.332 1.722 1.00 0.00 H new ATOM 0 HG CYS A 267 -9.424 -3.524 -0.990 1.00 0.00 H new