USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 175 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 15 CYS SG : rot 145:sc= 0.225 USER MOD Set 1.2: A 18 CYS SG : rot -42:sc= 0.308 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.0787 K(o=0.45,f=-0.13) USER MOD Set 2.1: A 13 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 25 LYS NZ :NH3+ 156:sc=-0.00917 (180deg=-0.436) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN :FLIP amide:sc= -0.274 F(o=-1.5,f=-0.27) USER MOD Single : A 32 GLN : amide:sc= -0.0102 K(o=-0.01,f=-0.99) USER MOD ----------------------------------------------------------------- ATOM 125 N PRO A 12 -1.494 13.594 -4.840 1.00 0.00 N ATOM 126 CA PRO A 12 -0.570 13.096 -3.817 1.00 0.00 C ATOM 127 C PRO A 12 -0.724 11.597 -3.577 1.00 0.00 C ATOM 128 O PRO A 12 0.244 10.907 -3.259 1.00 0.00 O ATOM 129 CB PRO A 12 -0.971 13.881 -2.565 1.00 0.00 C ATOM 130 CG PRO A 12 -2.398 14.247 -2.788 1.00 0.00 C ATOM 131 CD PRO A 12 -2.546 14.452 -4.270 1.00 0.00 C ATOM 0 HA PRO A 12 0.472 13.232 -4.108 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.853 13.278 -1.665 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.350 14.768 -2.438 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.063 13.459 -2.435 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.659 15.153 -2.241 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.536 14.159 -4.619 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.406 15.497 -4.547 1.00 0.00 H new ATOM 139 N TYR A 13 -1.946 11.101 -3.732 1.00 0.00 N ATOM 140 CA TYR A 13 -2.227 9.684 -3.531 1.00 0.00 C ATOM 141 C TYR A 13 -1.806 8.867 -4.748 1.00 0.00 C ATOM 142 O TYR A 13 -2.037 9.266 -5.889 1.00 0.00 O ATOM 143 CB TYR A 13 -3.715 9.472 -3.250 1.00 0.00 C ATOM 144 CG TYR A 13 -4.268 10.393 -2.186 1.00 0.00 C ATOM 145 CD1 TYR A 13 -3.953 10.206 -0.846 1.00 0.00 C ATOM 146 CD2 TYR A 13 -5.104 11.451 -2.520 1.00 0.00 C ATOM 147 CE1 TYR A 13 -4.456 11.044 0.130 1.00 0.00 C ATOM 148 CE2 TYR A 13 -5.611 12.295 -1.551 1.00 0.00 C ATOM 149 CZ TYR A 13 -5.285 12.087 -0.227 1.00 0.00 C ATOM 150 OH TYR A 13 -5.787 12.925 0.742 1.00 0.00 O ATOM 0 H TYR A 13 -2.758 11.659 -3.996 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.650 9.344 -2.671 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.275 9.620 -4.173 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.874 8.438 -2.943 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.303 9.391 -0.562 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.362 11.617 -3.556 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.202 10.883 1.167 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.259 13.113 -1.829 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.352 13.608 0.323 1.00 0.00 H new ATOM 160 N GLY A 14 -1.186 7.718 -4.496 1.00 0.00 N ATOM 161 CA GLY A 14 -0.743 6.861 -5.580 1.00 0.00 C ATOM 162 C GLY A 14 -0.573 5.418 -5.147 1.00 0.00 C ATOM 163 O GLY A 14 -0.431 5.132 -3.957 1.00 0.00 O ATOM 0 H GLY A 14 -0.983 7.366 -3.561 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.465 6.910 -6.395 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.204 7.234 -5.970 1.00 0.00 H new ATOM 167 N CYS A 15 -0.588 4.506 -6.113 1.00 0.00 N ATOM 168 CA CYS A 15 -0.436 3.085 -5.825 1.00 0.00 C ATOM 169 C CYS A 15 1.014 2.645 -6.005 1.00 0.00 C ATOM 170 O CYS A 15 1.709 3.115 -6.905 1.00 0.00 O ATOM 171 CB CYS A 15 -1.347 2.259 -6.735 1.00 0.00 C ATOM 172 SG CYS A 15 -1.439 0.494 -6.292 1.00 0.00 S ATOM 0 H CYS A 15 -0.704 4.726 -7.102 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.722 2.918 -4.786 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.351 2.682 -6.707 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.993 2.347 -7.762 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.636 0.048 -6.534 1.00 0.00 H new ATOM 177 N SER A 16 1.464 1.740 -5.142 1.00 0.00 N ATOM 178 CA SER A 16 2.832 1.239 -5.202 1.00 0.00 C ATOM 179 C SER A 16 2.927 0.030 -6.128 1.00 0.00 C ATOM 180 O SER A 16 3.806 -0.039 -6.986 1.00 0.00 O ATOM 181 CB SER A 16 3.322 0.863 -3.803 1.00 0.00 C ATOM 182 OG SER A 16 3.552 2.019 -3.016 1.00 0.00 O ATOM 0 H SER A 16 0.901 1.338 -4.392 1.00 0.00 H new ATOM 0 HA SER A 16 3.466 2.031 -5.600 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.584 0.227 -3.314 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.241 0.283 -3.880 1.00 0.00 H new ATOM 0 HG SER A 16 3.863 1.752 -2.126 1.00 0.00 H new ATOM 188 N GLN A 17 2.015 -0.920 -5.946 1.00 0.00 N ATOM 189 CA GLN A 17 1.996 -2.127 -6.764 1.00 0.00 C ATOM 190 C GLN A 17 2.150 -1.785 -8.243 1.00 0.00 C ATOM 191 O GLN A 17 2.854 -2.475 -8.981 1.00 0.00 O ATOM 192 CB GLN A 17 0.696 -2.900 -6.540 1.00 0.00 C ATOM 193 CG GLN A 17 0.551 -3.452 -5.131 1.00 0.00 C ATOM 194 CD GLN A 17 -0.373 -4.651 -5.066 1.00 0.00 C ATOM 195 OE1 GLN A 17 -1.442 -4.660 -5.677 1.00 0.00 O ATOM 196 NE2 GLN A 17 0.034 -5.673 -4.321 1.00 0.00 N ATOM 0 H GLN A 17 1.280 -0.877 -5.240 1.00 0.00 H new ATOM 0 HA GLN A 17 2.838 -2.752 -6.465 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.148 -2.244 -6.753 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.646 -3.725 -7.251 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.533 -3.734 -4.753 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.170 -2.669 -4.476 1.00 0.00 H new ATOM 0 HE21 GLN A 17 0.927 -5.623 -3.831 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -0.547 -6.507 -4.239 1.00 0.00 H new ATOM 205 N CYS A 18 1.487 -0.715 -8.669 1.00 0.00 N ATOM 206 CA CYS A 18 1.548 -0.281 -10.060 1.00 0.00 C ATOM 207 C CYS A 18 1.831 1.215 -10.150 1.00 0.00 C ATOM 208 O CYS A 18 2.005 1.887 -9.134 1.00 0.00 O ATOM 209 CB CYS A 18 0.236 -0.608 -10.776 1.00 0.00 C ATOM 210 SG CYS A 18 -1.213 0.275 -10.114 1.00 0.00 S ATOM 0 H CYS A 18 0.901 -0.132 -8.071 1.00 0.00 H new ATOM 0 HA CYS A 18 2.363 -0.817 -10.547 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.342 -0.368 -11.834 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.056 -1.681 -10.709 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.166 0.273 -8.815 1.00 0.00 H new ATOM 215 N ALA A 19 1.875 1.731 -11.375 1.00 0.00 N ATOM 216 CA ALA A 19 2.134 3.147 -11.598 1.00 0.00 C ATOM 217 C ALA A 19 0.848 3.894 -11.939 1.00 0.00 C ATOM 218 O ALA A 19 0.588 4.204 -13.102 1.00 0.00 O ATOM 219 CB ALA A 19 3.161 3.328 -12.707 1.00 0.00 C ATOM 0 H ALA A 19 1.734 1.189 -12.227 1.00 0.00 H new ATOM 0 HA ALA A 19 2.534 3.567 -10.675 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.345 4.391 -12.863 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.092 2.836 -12.425 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.783 2.886 -13.629 1.00 0.00 H new ATOM 225 N LYS A 20 0.047 4.178 -10.918 1.00 0.00 N ATOM 226 CA LYS A 20 -1.212 4.888 -11.109 1.00 0.00 C ATOM 227 C LYS A 20 -1.468 5.860 -9.961 1.00 0.00 C ATOM 228 O LYS A 20 -1.291 5.517 -8.792 1.00 0.00 O ATOM 229 CB LYS A 20 -2.371 3.895 -11.217 1.00 0.00 C ATOM 230 CG LYS A 20 -2.271 2.972 -12.419 1.00 0.00 C ATOM 231 CD LYS A 20 -3.523 2.125 -12.578 1.00 0.00 C ATOM 232 CE LYS A 20 -3.403 1.169 -13.755 1.00 0.00 C ATOM 233 NZ LYS A 20 -4.725 0.610 -14.152 1.00 0.00 N ATOM 0 H LYS A 20 0.247 3.927 -9.950 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.142 5.457 -12.036 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.408 3.293 -10.309 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.309 4.448 -11.271 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.114 3.564 -13.321 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.403 2.322 -12.309 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.699 1.558 -11.664 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.387 2.774 -12.722 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.960 1.691 -14.603 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.728 0.354 -13.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.601 -0.037 -14.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.137 0.090 -13.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.362 1.385 -14.426 1.00 0.00 H new ATOM 247 N THR A 21 -1.886 7.075 -10.302 1.00 0.00 N ATOM 248 CA THR A 21 -2.166 8.096 -9.301 1.00 0.00 C ATOM 249 C THR A 21 -3.660 8.389 -9.217 1.00 0.00 C ATOM 250 O THR A 21 -4.437 7.951 -10.066 1.00 0.00 O ATOM 251 CB THR A 21 -1.414 9.405 -9.608 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.716 9.843 -10.937 1.00 0.00 O ATOM 253 CG2 THR A 21 0.088 9.214 -9.460 1.00 0.00 C ATOM 0 H THR A 21 -2.038 7.376 -11.265 1.00 0.00 H new ATOM 0 HA THR A 21 -1.821 7.703 -8.344 1.00 0.00 H new ATOM 0 HB THR A 21 -1.740 10.161 -8.894 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.236 10.676 -11.124 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.598 10.152 -9.682 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.317 8.909 -8.439 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.427 8.444 -10.153 1.00 0.00 H new ATOM 261 N PHE A 22 -4.055 9.132 -8.189 1.00 0.00 N ATOM 262 CA PHE A 22 -5.457 9.484 -7.994 1.00 0.00 C ATOM 263 C PHE A 22 -5.587 10.794 -7.223 1.00 0.00 C ATOM 264 O PHE A 22 -5.013 10.952 -6.145 1.00 0.00 O ATOM 265 CB PHE A 22 -6.186 8.365 -7.248 1.00 0.00 C ATOM 266 CG PHE A 22 -6.070 7.024 -7.916 1.00 0.00 C ATOM 267 CD1 PHE A 22 -4.974 6.210 -7.680 1.00 0.00 C ATOM 268 CD2 PHE A 22 -7.058 6.578 -8.780 1.00 0.00 C ATOM 269 CE1 PHE A 22 -4.865 4.977 -8.294 1.00 0.00 C ATOM 270 CE2 PHE A 22 -6.954 5.345 -9.397 1.00 0.00 C ATOM 271 CZ PHE A 22 -5.856 4.543 -9.152 1.00 0.00 C ATOM 0 H PHE A 22 -3.424 9.502 -7.478 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.913 9.614 -8.975 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.787 8.294 -6.236 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.240 8.627 -7.157 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.196 6.543 -7.009 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.919 7.201 -8.973 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.005 4.353 -8.103 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.730 5.009 -10.069 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.773 3.578 -9.631 1.00 0.00 H new ATOM 281 N SER A 23 -6.347 11.730 -7.782 1.00 0.00 N ATOM 282 CA SER A 23 -6.549 13.028 -7.150 1.00 0.00 C ATOM 283 C SER A 23 -7.114 12.865 -5.742 1.00 0.00 C ATOM 284 O SER A 23 -6.676 13.530 -4.803 1.00 0.00 O ATOM 285 CB SER A 23 -7.493 13.888 -7.993 1.00 0.00 C ATOM 286 OG SER A 23 -6.773 14.647 -8.949 1.00 0.00 O ATOM 0 H SER A 23 -6.833 11.614 -8.671 1.00 0.00 H new ATOM 0 HA SER A 23 -5.581 13.524 -7.080 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.216 13.250 -8.501 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.058 14.557 -7.344 1.00 0.00 H new ATOM 0 HG SER A 23 -7.398 15.187 -9.476 1.00 0.00 H new ATOM 292 N LEU A 24 -8.090 11.974 -5.603 1.00 0.00 N ATOM 293 CA LEU A 24 -8.717 11.721 -4.310 1.00 0.00 C ATOM 294 C LEU A 24 -8.296 10.363 -3.758 1.00 0.00 C ATOM 295 O LEU A 24 -7.990 9.441 -4.514 1.00 0.00 O ATOM 296 CB LEU A 24 -10.240 11.783 -4.438 1.00 0.00 C ATOM 297 CG LEU A 24 -10.832 13.160 -4.744 1.00 0.00 C ATOM 298 CD1 LEU A 24 -12.320 13.047 -5.036 1.00 0.00 C ATOM 299 CD2 LEU A 24 -10.585 14.115 -3.585 1.00 0.00 C ATOM 0 H LEU A 24 -8.464 11.415 -6.370 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.386 12.493 -3.616 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.547 11.095 -5.225 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.678 11.420 -3.508 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.338 13.559 -5.630 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.725 14.036 -5.251 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.473 12.397 -5.897 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -12.830 12.627 -4.169 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.013 15.090 -3.819 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.053 13.721 -2.683 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.512 14.219 -3.422 1.00 0.00 H new ATOM 311 N LYS A 25 -8.286 10.246 -2.434 1.00 0.00 N ATOM 312 CA LYS A 25 -7.907 8.999 -1.779 1.00 0.00 C ATOM 313 C LYS A 25 -8.957 7.919 -2.017 1.00 0.00 C ATOM 314 O LYS A 25 -8.634 6.808 -2.438 1.00 0.00 O ATOM 315 CB LYS A 25 -7.723 9.225 -0.277 1.00 0.00 C ATOM 316 CG LYS A 25 -6.700 8.297 0.356 1.00 0.00 C ATOM 317 CD LYS A 25 -7.017 8.032 1.818 1.00 0.00 C ATOM 318 CE LYS A 25 -6.585 9.192 2.702 1.00 0.00 C ATOM 319 NZ LYS A 25 -7.627 10.253 2.774 1.00 0.00 N ATOM 0 H LYS A 25 -8.536 11.000 -1.794 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.963 8.663 -2.208 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.418 10.258 -0.108 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.682 9.090 0.223 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.677 7.353 -0.189 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.707 8.738 0.272 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.088 7.864 1.934 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -6.514 7.120 2.141 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.372 8.824 3.706 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.659 9.618 2.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.506 10.799 3.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.534 10.887 1.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.570 9.815 2.767 1.00 0.00 H new ATOM 333 N SER A 26 -10.215 8.252 -1.746 1.00 0.00 N ATOM 334 CA SER A 26 -11.312 7.309 -1.928 1.00 0.00 C ATOM 335 C SER A 26 -11.118 6.489 -3.200 1.00 0.00 C ATOM 336 O SER A 26 -11.289 5.270 -3.196 1.00 0.00 O ATOM 337 CB SER A 26 -12.648 8.053 -1.987 1.00 0.00 C ATOM 338 OG SER A 26 -13.728 7.186 -1.687 1.00 0.00 O ATOM 0 H SER A 26 -10.500 9.168 -1.400 1.00 0.00 H new ATOM 0 HA SER A 26 -11.319 6.630 -1.076 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.637 8.883 -1.281 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.786 8.481 -2.980 1.00 0.00 H new ATOM 0 HG SER A 26 -14.570 7.686 -1.730 1.00 0.00 H new ATOM 344 N GLN A 27 -10.759 7.167 -4.285 1.00 0.00 N ATOM 345 CA GLN A 27 -10.542 6.502 -5.564 1.00 0.00 C ATOM 346 C GLN A 27 -9.437 5.457 -5.454 1.00 0.00 C ATOM 347 O GLN A 27 -9.586 4.328 -5.923 1.00 0.00 O ATOM 348 CB GLN A 27 -10.185 7.527 -6.642 1.00 0.00 C ATOM 349 CG GLN A 27 -11.266 8.572 -6.869 1.00 0.00 C ATOM 350 CD GLN A 27 -12.651 7.966 -6.978 1.00 0.00 C ATOM 351 OE1 GLN A 27 -13.275 7.705 -5.836 1.00 0.00 O flip ATOM 352 NE2 GLN A 27 -13.154 7.734 -8.078 1.00 0.00 N flip ATOM 0 H GLN A 27 -10.612 8.176 -4.304 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.467 5.998 -5.844 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.259 8.029 -6.362 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.994 7.005 -7.579 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.251 9.289 -6.048 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -11.044 9.127 -7.781 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -12.638 7.951 -8.931 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -14.087 7.325 -8.136 1.00 0.00 H new ATOM 361 N LEU A 28 -8.328 5.840 -4.830 1.00 0.00 N ATOM 362 CA LEU A 28 -7.196 4.936 -4.658 1.00 0.00 C ATOM 363 C LEU A 28 -7.574 3.752 -3.773 1.00 0.00 C ATOM 364 O LEU A 28 -7.336 2.598 -4.129 1.00 0.00 O ATOM 365 CB LEU A 28 -6.009 5.684 -4.049 1.00 0.00 C ATOM 366 CG LEU A 28 -4.870 4.814 -3.516 1.00 0.00 C ATOM 367 CD1 LEU A 28 -4.097 4.183 -4.663 1.00 0.00 C ATOM 368 CD2 LEU A 28 -3.940 5.635 -2.633 1.00 0.00 C ATOM 0 H LEU A 28 -8.189 6.770 -4.435 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.913 4.556 -5.640 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.603 6.357 -4.804 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.377 6.306 -3.233 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.302 4.015 -2.913 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.291 3.568 -4.263 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.768 3.561 -5.256 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.677 4.967 -5.293 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.135 5.000 -2.262 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.517 6.455 -3.213 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.501 6.039 -1.790 1.00 0.00 H new ATOM 380 N ILE A 29 -8.166 4.047 -2.621 1.00 0.00 N ATOM 381 CA ILE A 29 -8.580 3.007 -1.688 1.00 0.00 C ATOM 382 C ILE A 29 -9.336 1.894 -2.405 1.00 0.00 C ATOM 383 O ILE A 29 -9.078 0.711 -2.182 1.00 0.00 O ATOM 384 CB ILE A 29 -9.470 3.578 -0.568 1.00 0.00 C ATOM 385 CG1 ILE A 29 -8.718 4.660 0.210 1.00 0.00 C ATOM 386 CG2 ILE A 29 -9.925 2.466 0.366 1.00 0.00 C ATOM 387 CD1 ILE A 29 -9.629 5.620 0.943 1.00 0.00 C ATOM 0 H ILE A 29 -8.370 4.997 -2.311 1.00 0.00 H new ATOM 0 HA ILE A 29 -7.671 2.599 -1.246 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.353 4.030 -1.021 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -8.052 4.183 0.929 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.090 5.223 -0.481 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.553 2.885 1.152 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -10.494 1.727 -0.198 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -9.054 1.988 0.814 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.028 6.359 1.472 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.278 6.125 0.227 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.239 5.068 1.659 1.00 0.00 H new ATOM 399 N VAL A 30 -10.269 2.281 -3.269 1.00 0.00 N ATOM 400 CA VAL A 30 -11.061 1.315 -4.022 1.00 0.00 C ATOM 401 C VAL A 30 -10.204 0.584 -5.049 1.00 0.00 C ATOM 402 O VAL A 30 -10.304 -0.634 -5.202 1.00 0.00 O ATOM 403 CB VAL A 30 -12.238 1.997 -4.744 1.00 0.00 C ATOM 404 CG1 VAL A 30 -13.020 0.983 -5.565 1.00 0.00 C ATOM 405 CG2 VAL A 30 -13.144 2.697 -3.742 1.00 0.00 C ATOM 0 H VAL A 30 -10.495 3.256 -3.465 1.00 0.00 H new ATOM 0 HA VAL A 30 -11.453 0.596 -3.302 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.838 2.749 -5.424 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -13.848 1.483 -6.068 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.363 0.532 -6.308 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.411 0.206 -4.908 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.970 3.173 -4.270 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.538 1.967 -3.035 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.574 3.453 -3.202 1.00 0.00 H new ATOM 415 N HIS A 31 -9.360 1.334 -5.750 1.00 0.00 N ATOM 416 CA HIS A 31 -8.484 0.757 -6.763 1.00 0.00 C ATOM 417 C HIS A 31 -7.675 -0.401 -6.185 1.00 0.00 C ATOM 418 O HIS A 31 -7.551 -1.455 -6.809 1.00 0.00 O ATOM 419 CB HIS A 31 -7.542 1.824 -7.321 1.00 0.00 C ATOM 420 CG HIS A 31 -6.332 1.259 -8.001 1.00 0.00 C ATOM 421 ND1 HIS A 31 -6.341 0.816 -9.306 1.00 0.00 N ATOM 422 CD2 HIS A 31 -5.071 1.068 -7.548 1.00 0.00 C ATOM 423 CE1 HIS A 31 -5.138 0.375 -9.627 1.00 0.00 C ATOM 424 NE2 HIS A 31 -4.348 0.517 -8.578 1.00 0.00 N ATOM 0 H HIS A 31 -9.264 2.343 -5.635 1.00 0.00 H new ATOM 0 HA HIS A 31 -9.107 0.375 -7.572 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.090 2.446 -8.029 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.221 2.475 -6.508 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.702 1.305 -6.561 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.849 -0.033 -10.585 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.362 0.260 -8.539 1.00 0.00 H new ATOM 432 N GLN A 32 -7.127 -0.196 -4.992 1.00 0.00 N ATOM 433 CA GLN A 32 -6.330 -1.223 -4.332 1.00 0.00 C ATOM 434 C GLN A 32 -7.088 -2.545 -4.269 1.00 0.00 C ATOM 435 O GLN A 32 -6.485 -3.614 -4.172 1.00 0.00 O ATOM 436 CB GLN A 32 -5.947 -0.773 -2.921 1.00 0.00 C ATOM 437 CG GLN A 32 -4.711 0.111 -2.878 1.00 0.00 C ATOM 438 CD GLN A 32 -4.129 0.233 -1.483 1.00 0.00 C ATOM 439 OE1 GLN A 32 -4.700 -0.268 -0.514 1.00 0.00 O ATOM 440 NE2 GLN A 32 -2.987 0.901 -1.375 1.00 0.00 N ATOM 0 H GLN A 32 -7.220 0.671 -4.463 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.422 -1.374 -4.917 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -6.785 -0.233 -2.481 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -5.775 -1.654 -2.302 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.954 -0.296 -3.549 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -4.966 1.104 -3.249 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.549 1.300 -2.205 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.548 1.016 -0.462 1.00 0.00 H new ATOM 449 N ARG A 33 -8.413 -2.464 -4.324 1.00 0.00 N ATOM 450 CA ARG A 33 -9.254 -3.654 -4.272 1.00 0.00 C ATOM 451 C ARG A 33 -9.457 -4.239 -5.667 1.00 0.00 C ATOM 452 O ARG A 33 -10.529 -4.752 -5.986 1.00 0.00 O ATOM 453 CB ARG A 33 -10.609 -3.320 -3.645 1.00 0.00 C ATOM 454 CG ARG A 33 -10.502 -2.602 -2.310 1.00 0.00 C ATOM 455 CD ARG A 33 -11.874 -2.321 -1.717 1.00 0.00 C ATOM 456 NE ARG A 33 -11.803 -1.409 -0.579 1.00 0.00 N ATOM 457 CZ ARG A 33 -12.870 -0.863 -0.006 1.00 0.00 C ATOM 458 NH1 ARG A 33 -14.084 -1.137 -0.462 1.00 0.00 N ATOM 459 NH2 ARG A 33 -12.723 -0.042 1.026 1.00 0.00 N ATOM 0 H ARG A 33 -8.928 -1.587 -4.405 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.749 -4.398 -3.655 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -11.177 -2.699 -4.338 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -11.173 -4.242 -3.508 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -9.921 -3.208 -1.615 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.963 -1.664 -2.442 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -12.520 -1.893 -2.484 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -12.331 -3.259 -1.402 1.00 0.00 H new ATOM 0 HE ARG A 33 -10.883 -1.178 -0.203 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -14.201 -1.768 -1.255 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -14.902 -0.717 -0.020 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -11.790 0.170 1.380 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -13.543 0.377 1.465 1.00 0.00 H new