USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=8 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 -150:sc= 0.231 USER MOD Set 1.2: A 18 CYS SG : rot 170:sc= -0.82 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.896 K(o=-1.5,f=-2) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc=-0.000745 USER MOD Single : A 17 GLN : amide:sc= -0.609 K(o=-0.61,f=-1.8!) USER MOD Single : A 20 LYS NZ :NH3+ -152:sc= -0.232 (180deg=-1.18) 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 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.417 X(o=-0.42,f=-0.83) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 125 N PRO A 12 -1.592 13.468 -5.138 1.00 0.00 N ATOM 126 CA PRO A 12 -0.679 12.968 -4.106 1.00 0.00 C ATOM 127 C PRO A 12 -0.836 11.470 -3.870 1.00 0.00 C ATOM 128 O PRO A 12 0.135 10.772 -3.575 1.00 0.00 O ATOM 129 CB PRO A 12 -1.090 13.752 -2.857 1.00 0.00 C ATOM 130 CG PRO A 12 -2.514 14.120 -3.093 1.00 0.00 C ATOM 131 CD PRO A 12 -2.648 14.327 -4.577 1.00 0.00 C ATOM 0 HA PRO A 12 0.366 13.104 -4.386 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.981 13.148 -1.956 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.469 14.638 -2.723 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.183 13.332 -2.747 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.779 15.026 -2.547 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.635 14.036 -4.936 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.504 15.372 -4.852 1.00 0.00 H new ATOM 139 N TYR A 13 -2.064 10.981 -4.002 1.00 0.00 N ATOM 140 CA TYR A 13 -2.349 9.565 -3.801 1.00 0.00 C ATOM 141 C TYR A 13 -1.883 8.740 -4.997 1.00 0.00 C ATOM 142 O TYR A 13 -1.999 9.170 -6.144 1.00 0.00 O ATOM 143 CB TYR A 13 -3.846 9.352 -3.572 1.00 0.00 C ATOM 144 CG TYR A 13 -4.445 10.302 -2.560 1.00 0.00 C ATOM 145 CD1 TYR A 13 -4.938 11.541 -2.950 1.00 0.00 C ATOM 146 CD2 TYR A 13 -4.517 9.962 -1.215 1.00 0.00 C ATOM 147 CE1 TYR A 13 -5.486 12.414 -2.029 1.00 0.00 C ATOM 148 CE2 TYR A 13 -5.065 10.827 -0.288 1.00 0.00 C ATOM 149 CZ TYR A 13 -5.548 12.052 -0.699 1.00 0.00 C ATOM 150 OH TYR A 13 -6.092 12.917 0.221 1.00 0.00 O ATOM 0 H TYR A 13 -2.878 11.544 -4.247 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.803 9.232 -2.919 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.370 9.467 -4.521 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.012 8.328 -3.239 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.892 11.827 -3.990 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.138 9.005 -0.889 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.864 13.374 -2.349 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.115 10.546 0.754 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.061 12.509 1.112 1.00 0.00 H new ATOM 160 N GLY A 14 -1.356 7.552 -4.719 1.00 0.00 N ATOM 161 CA GLY A 14 -0.881 6.684 -5.781 1.00 0.00 C ATOM 162 C GLY A 14 -0.557 5.288 -5.288 1.00 0.00 C ATOM 163 O GLY A 14 -0.035 5.116 -4.187 1.00 0.00 O ATOM 0 H GLY A 14 -1.249 7.175 -3.777 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.639 6.623 -6.562 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.009 7.122 -6.233 1.00 0.00 H new ATOM 167 N CYS A 15 -0.869 4.287 -6.105 1.00 0.00 N ATOM 168 CA CYS A 15 -0.610 2.898 -5.746 1.00 0.00 C ATOM 169 C CYS A 15 0.869 2.560 -5.911 1.00 0.00 C ATOM 170 O CYS A 15 1.517 3.010 -6.856 1.00 0.00 O ATOM 171 CB CYS A 15 -1.458 1.960 -6.607 1.00 0.00 C ATOM 172 SG CYS A 15 -1.146 0.190 -6.308 1.00 0.00 S ATOM 0 H CYS A 15 -1.302 4.412 -7.020 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.881 2.763 -4.699 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.512 2.168 -6.423 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.269 2.179 -7.658 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.365 -0.480 -7.400 1.00 0.00 H new ATOM 177 N SER A 16 1.395 1.764 -4.986 1.00 0.00 N ATOM 178 CA SER A 16 2.798 1.367 -5.027 1.00 0.00 C ATOM 179 C SER A 16 2.993 0.150 -5.926 1.00 0.00 C ATOM 180 O SER A 16 3.922 0.104 -6.732 1.00 0.00 O ATOM 181 CB SER A 16 3.305 1.060 -3.617 1.00 0.00 C ATOM 182 OG SER A 16 2.523 0.051 -3.002 1.00 0.00 O ATOM 0 H SER A 16 0.871 1.381 -4.199 1.00 0.00 H new ATOM 0 HA SER A 16 3.372 2.197 -5.439 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.346 0.740 -3.663 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.277 1.966 -3.012 1.00 0.00 H new ATOM 0 HG SER A 16 2.869 -0.128 -2.103 1.00 0.00 H new ATOM 188 N GLN A 17 2.110 -0.833 -5.780 1.00 0.00 N ATOM 189 CA GLN A 17 2.185 -2.051 -6.578 1.00 0.00 C ATOM 190 C GLN A 17 2.216 -1.725 -8.067 1.00 0.00 C ATOM 191 O GLN A 17 2.911 -2.382 -8.843 1.00 0.00 O ATOM 192 CB GLN A 17 0.997 -2.963 -6.267 1.00 0.00 C ATOM 193 CG GLN A 17 0.879 -3.329 -4.797 1.00 0.00 C ATOM 194 CD GLN A 17 2.185 -3.829 -4.213 1.00 0.00 C ATOM 195 OE1 GLN A 17 3.022 -4.388 -4.922 1.00 0.00 O ATOM 196 NE2 GLN A 17 2.368 -3.631 -2.912 1.00 0.00 N ATOM 0 H GLN A 17 1.335 -0.810 -5.117 1.00 0.00 H new ATOM 0 HA GLN A 17 3.109 -2.569 -6.320 1.00 0.00 H new ATOM 0 HB2 GLN A 17 0.078 -2.470 -6.585 1.00 0.00 H new ATOM 0 HB3 GLN A 17 1.088 -3.877 -6.854 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.545 -2.457 -4.235 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.115 -4.097 -4.678 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.648 -3.163 -2.361 1.00 0.00 H new ATOM 0 HE22 GLN A 17 3.228 -3.947 -2.464 1.00 0.00 H new ATOM 205 N CYS A 18 1.459 -0.707 -8.461 1.00 0.00 N ATOM 206 CA CYS A 18 1.398 -0.294 -9.858 1.00 0.00 C ATOM 207 C CYS A 18 1.766 1.179 -10.006 1.00 0.00 C ATOM 208 O CYS A 18 2.102 1.847 -9.028 1.00 0.00 O ATOM 209 CB CYS A 18 -0.002 -0.540 -10.423 1.00 0.00 C ATOM 210 SG CYS A 18 -1.219 0.742 -9.981 1.00 0.00 S ATOM 0 H CYS A 18 0.879 -0.152 -7.832 1.00 0.00 H new ATOM 0 HA CYS A 18 2.119 -0.889 -10.419 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.063 -0.605 -11.509 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.361 -1.505 -10.066 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.306 0.565 -10.671 1.00 0.00 H new ATOM 215 N ALA A 19 1.701 1.679 -11.235 1.00 0.00 N ATOM 216 CA ALA A 19 2.026 3.073 -11.511 1.00 0.00 C ATOM 217 C ALA A 19 0.776 3.866 -11.877 1.00 0.00 C ATOM 218 O ALA A 19 0.565 4.213 -13.039 1.00 0.00 O ATOM 219 CB ALA A 19 3.056 3.164 -12.628 1.00 0.00 C ATOM 0 H ALA A 19 1.426 1.140 -12.056 1.00 0.00 H new ATOM 0 HA ALA A 19 2.449 3.508 -10.605 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.289 4.211 -12.823 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.964 2.640 -12.329 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.654 2.707 -13.532 1.00 0.00 H new ATOM 225 N LYS A 20 -0.053 4.149 -10.877 1.00 0.00 N ATOM 226 CA LYS A 20 -1.283 4.902 -11.092 1.00 0.00 C ATOM 227 C LYS A 20 -1.521 5.892 -9.957 1.00 0.00 C ATOM 228 O LYS A 20 -1.466 5.530 -8.781 1.00 0.00 O ATOM 229 CB LYS A 20 -2.475 3.948 -11.209 1.00 0.00 C ATOM 230 CG LYS A 20 -2.427 3.064 -12.443 1.00 0.00 C ATOM 231 CD LYS A 20 -3.778 2.431 -12.728 1.00 0.00 C ATOM 232 CE LYS A 20 -4.623 3.308 -13.639 1.00 0.00 C ATOM 233 NZ LYS A 20 -5.346 4.364 -12.878 1.00 0.00 N ATOM 0 H LYS A 20 0.105 3.868 -9.909 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.179 5.461 -12.022 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.513 3.317 -10.321 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.396 4.531 -11.225 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.112 3.655 -13.303 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.680 2.282 -12.303 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.633 1.455 -13.192 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.307 2.262 -11.790 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.984 3.774 -14.389 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.343 2.689 -14.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.221 4.616 -13.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.582 4.009 -11.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.741 5.206 -12.792 1.00 0.00 H new ATOM 247 N THR A 21 -1.786 7.144 -10.316 1.00 0.00 N ATOM 248 CA THR A 21 -2.033 8.187 -9.327 1.00 0.00 C ATOM 249 C THR A 21 -3.480 8.664 -9.380 1.00 0.00 C ATOM 250 O THR A 21 -4.115 8.636 -10.435 1.00 0.00 O ATOM 251 CB THR A 21 -1.098 9.393 -9.538 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.137 9.809 -10.908 1.00 0.00 O ATOM 253 CG2 THR A 21 0.330 9.045 -9.148 1.00 0.00 C ATOM 0 H THR A 21 -1.835 7.461 -11.284 1.00 0.00 H new ATOM 0 HA THR A 21 -1.834 7.749 -8.349 1.00 0.00 H new ATOM 0 HB THR A 21 -1.443 10.208 -8.902 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.541 10.577 -11.034 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.972 9.912 -9.306 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.360 8.757 -8.097 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.683 8.216 -9.761 1.00 0.00 H new ATOM 261 N PHE A 22 -3.996 9.102 -8.237 1.00 0.00 N ATOM 262 CA PHE A 22 -5.369 9.586 -8.153 1.00 0.00 C ATOM 263 C PHE A 22 -5.430 10.925 -7.426 1.00 0.00 C ATOM 264 O PHE A 22 -4.533 11.267 -6.655 1.00 0.00 O ATOM 265 CB PHE A 22 -6.250 8.561 -7.435 1.00 0.00 C ATOM 266 CG PHE A 22 -6.093 7.163 -7.960 1.00 0.00 C ATOM 267 CD1 PHE A 22 -5.140 6.311 -7.425 1.00 0.00 C ATOM 268 CD2 PHE A 22 -6.899 6.700 -8.987 1.00 0.00 C ATOM 269 CE1 PHE A 22 -4.993 5.024 -7.907 1.00 0.00 C ATOM 270 CE2 PHE A 22 -6.757 5.414 -9.473 1.00 0.00 C ATOM 271 CZ PHE A 22 -5.804 4.574 -8.931 1.00 0.00 C ATOM 0 H PHE A 22 -3.484 9.132 -7.355 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.741 9.727 -9.168 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.011 8.570 -6.372 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.294 8.861 -7.530 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.505 6.656 -6.623 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.647 7.352 -9.413 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.245 4.371 -7.483 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.390 5.066 -10.276 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.693 3.568 -9.307 1.00 0.00 H new ATOM 281 N SER A 23 -6.495 11.680 -7.677 1.00 0.00 N ATOM 282 CA SER A 23 -6.673 12.985 -7.050 1.00 0.00 C ATOM 283 C SER A 23 -7.278 12.840 -5.657 1.00 0.00 C ATOM 284 O SER A 23 -6.843 13.492 -4.707 1.00 0.00 O ATOM 285 CB SER A 23 -7.567 13.873 -7.917 1.00 0.00 C ATOM 286 OG SER A 23 -7.533 15.218 -7.473 1.00 0.00 O ATOM 0 H SER A 23 -7.248 11.410 -8.310 1.00 0.00 H new ATOM 0 HA SER A 23 -5.693 13.452 -6.955 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.239 13.821 -8.955 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.592 13.503 -7.887 1.00 0.00 H new ATOM 0 HG SER A 23 -8.111 15.766 -8.044 1.00 0.00 H new ATOM 292 N LEU A 24 -8.285 11.981 -5.543 1.00 0.00 N ATOM 293 CA LEU A 24 -8.952 11.749 -4.266 1.00 0.00 C ATOM 294 C LEU A 24 -8.443 10.469 -3.611 1.00 0.00 C ATOM 295 O LEU A 24 -8.181 9.474 -4.287 1.00 0.00 O ATOM 296 CB LEU A 24 -10.466 11.666 -4.467 1.00 0.00 C ATOM 297 CG LEU A 24 -11.126 12.888 -5.107 1.00 0.00 C ATOM 298 CD1 LEU A 24 -12.518 12.539 -5.611 1.00 0.00 C ATOM 299 CD2 LEU A 24 -11.189 14.040 -4.115 1.00 0.00 C ATOM 0 H LEU A 24 -8.658 11.434 -6.319 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.725 12.587 -3.607 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.683 10.795 -5.085 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.932 11.492 -3.497 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.521 13.201 -5.958 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.973 13.420 -6.063 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.447 11.745 -6.355 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.133 12.201 -4.777 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.662 14.901 -4.587 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.771 13.739 -3.244 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -10.179 14.306 -3.802 1.00 0.00 H new ATOM 311 N LYS A 25 -8.308 10.501 -2.289 1.00 0.00 N ATOM 312 CA LYS A 25 -7.835 9.343 -1.540 1.00 0.00 C ATOM 313 C LYS A 25 -8.742 8.138 -1.770 1.00 0.00 C ATOM 314 O LYS A 25 -8.272 7.050 -2.103 1.00 0.00 O ATOM 315 CB LYS A 25 -7.770 9.668 -0.046 1.00 0.00 C ATOM 316 CG LYS A 25 -6.867 8.733 0.741 1.00 0.00 C ATOM 317 CD LYS A 25 -7.603 7.473 1.165 1.00 0.00 C ATOM 318 CE LYS A 25 -6.686 6.516 1.910 1.00 0.00 C ATOM 319 NZ LYS A 25 -6.519 6.905 3.337 1.00 0.00 N ATOM 0 H LYS A 25 -8.520 11.317 -1.714 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.835 9.096 -1.896 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.417 10.692 0.080 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.776 9.624 0.371 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.003 8.464 0.134 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.488 9.249 1.623 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.447 7.740 1.802 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.012 6.976 0.285 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.093 5.506 1.854 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.711 6.494 1.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.887 6.228 3.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.107 7.859 3.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.446 6.901 3.809 1.00 0.00 H new ATOM 333 N SER A 26 -10.043 8.340 -1.591 1.00 0.00 N ATOM 334 CA SER A 26 -11.016 7.270 -1.776 1.00 0.00 C ATOM 335 C SER A 26 -10.730 6.492 -3.058 1.00 0.00 C ATOM 336 O SER A 26 -10.688 5.262 -3.054 1.00 0.00 O ATOM 337 CB SER A 26 -12.434 7.842 -1.819 1.00 0.00 C ATOM 338 OG SER A 26 -13.402 6.812 -1.714 1.00 0.00 O ATOM 0 H SER A 26 -10.448 9.235 -1.318 1.00 0.00 H new ATOM 0 HA SER A 26 -10.933 6.587 -0.930 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.567 8.555 -1.005 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.581 8.390 -2.750 1.00 0.00 H new ATOM 0 HG SER A 26 -14.300 7.203 -1.742 1.00 0.00 H new ATOM 344 N GLN A 27 -10.534 7.220 -4.153 1.00 0.00 N ATOM 345 CA GLN A 27 -10.253 6.600 -5.442 1.00 0.00 C ATOM 346 C GLN A 27 -9.164 5.540 -5.310 1.00 0.00 C ATOM 347 O GLN A 27 -9.288 4.437 -5.844 1.00 0.00 O ATOM 348 CB GLN A 27 -9.830 7.660 -6.460 1.00 0.00 C ATOM 349 CG GLN A 27 -11.000 8.369 -7.123 1.00 0.00 C ATOM 350 CD GLN A 27 -12.025 7.403 -7.684 1.00 0.00 C ATOM 351 OE1 GLN A 27 -11.679 6.330 -8.179 1.00 0.00 O ATOM 352 NE2 GLN A 27 -13.296 7.780 -7.610 1.00 0.00 N ATOM 0 H GLN A 27 -10.565 8.239 -4.173 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.165 6.116 -5.791 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.203 8.400 -5.962 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.218 7.189 -7.229 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.482 9.023 -6.397 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.627 9.004 -7.926 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -13.538 8.678 -7.191 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -14.030 7.171 -7.972 1.00 0.00 H new ATOM 361 N LEU A 28 -8.097 5.882 -4.596 1.00 0.00 N ATOM 362 CA LEU A 28 -6.984 4.960 -4.394 1.00 0.00 C ATOM 363 C LEU A 28 -7.441 3.711 -3.647 1.00 0.00 C ATOM 364 O LEU A 28 -7.126 2.589 -4.044 1.00 0.00 O ATOM 365 CB LEU A 28 -5.859 5.649 -3.620 1.00 0.00 C ATOM 366 CG LEU A 28 -4.743 4.739 -3.106 1.00 0.00 C ATOM 367 CD1 LEU A 28 -3.920 4.197 -4.264 1.00 0.00 C ATOM 368 CD2 LEU A 28 -3.855 5.487 -2.123 1.00 0.00 C ATOM 0 H LEU A 28 -7.979 6.790 -4.147 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.611 4.659 -5.373 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.414 6.408 -4.264 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.297 6.170 -2.769 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.199 3.897 -2.585 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.131 3.552 -3.879 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.564 3.624 -4.931 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.475 5.026 -4.813 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.066 4.824 -1.768 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.408 6.349 -2.619 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.453 5.825 -1.277 1.00 0.00 H new ATOM 380 N ILE A 29 -8.185 3.914 -2.566 1.00 0.00 N ATOM 381 CA ILE A 29 -8.688 2.805 -1.766 1.00 0.00 C ATOM 382 C ILE A 29 -9.413 1.784 -2.635 1.00 0.00 C ATOM 383 O ILE A 29 -9.032 0.614 -2.688 1.00 0.00 O ATOM 384 CB ILE A 29 -9.645 3.294 -0.662 1.00 0.00 C ATOM 385 CG1 ILE A 29 -8.921 4.259 0.279 1.00 0.00 C ATOM 386 CG2 ILE A 29 -10.208 2.112 0.113 1.00 0.00 C ATOM 387 CD1 ILE A 29 -9.842 4.950 1.260 1.00 0.00 C ATOM 0 H ILE A 29 -8.453 4.837 -2.224 1.00 0.00 H new ATOM 0 HA ILE A 29 -7.822 2.334 -1.302 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.474 3.825 -1.129 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -8.159 3.711 0.833 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.404 5.013 -0.314 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.882 2.474 0.889 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -10.755 1.458 -0.567 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -9.391 1.556 0.572 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.261 5.619 1.895 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.589 5.526 0.714 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.340 4.204 1.879 1.00 0.00 H new ATOM 399 N VAL A 30 -10.461 2.234 -3.319 1.00 0.00 N ATOM 400 CA VAL A 30 -11.239 1.361 -4.190 1.00 0.00 C ATOM 401 C VAL A 30 -10.341 0.638 -5.187 1.00 0.00 C ATOM 402 O VAL A 30 -10.499 -0.560 -5.426 1.00 0.00 O ATOM 403 CB VAL A 30 -12.313 2.150 -4.962 1.00 0.00 C ATOM 404 CG1 VAL A 30 -13.095 1.227 -5.883 1.00 0.00 C ATOM 405 CG2 VAL A 30 -13.244 2.867 -3.996 1.00 0.00 C ATOM 0 H VAL A 30 -10.791 3.199 -3.286 1.00 0.00 H new ATOM 0 HA VAL A 30 -11.728 0.629 -3.548 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.816 2.901 -5.577 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -13.849 1.802 -6.420 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.414 0.764 -6.598 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.583 0.452 -5.292 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.997 3.420 -4.558 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.735 2.136 -3.354 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.668 3.560 -3.383 1.00 0.00 H new ATOM 415 N HIS A 31 -9.396 1.372 -5.766 1.00 0.00 N ATOM 416 CA HIS A 31 -8.470 0.800 -6.737 1.00 0.00 C ATOM 417 C HIS A 31 -7.712 -0.379 -6.136 1.00 0.00 C ATOM 418 O HIS A 31 -7.682 -1.467 -6.711 1.00 0.00 O ATOM 419 CB HIS A 31 -7.483 1.864 -7.219 1.00 0.00 C ATOM 420 CG HIS A 31 -6.203 1.295 -7.750 1.00 0.00 C ATOM 421 ND1 HIS A 31 -5.949 1.141 -9.096 1.00 0.00 N ATOM 422 CD2 HIS A 31 -5.101 0.845 -7.106 1.00 0.00 C ATOM 423 CE1 HIS A 31 -4.746 0.619 -9.258 1.00 0.00 C ATOM 424 NE2 HIS A 31 -4.210 0.430 -8.066 1.00 0.00 N ATOM 0 H HIS A 31 -9.251 2.364 -5.580 1.00 0.00 H new ATOM 0 HA HIS A 31 -9.050 0.440 -7.587 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.957 2.461 -7.998 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.257 2.539 -6.393 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.950 0.817 -6.037 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.280 0.386 -10.204 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.285 0.039 -7.887 1.00 0.00 H new ATOM 432 N GLN A 32 -7.102 -0.155 -4.977 1.00 0.00 N ATOM 433 CA GLN A 32 -6.343 -1.200 -4.299 1.00 0.00 C ATOM 434 C GLN A 32 -7.027 -2.555 -4.450 1.00 0.00 C ATOM 435 O GLN A 32 -6.371 -3.596 -4.440 1.00 0.00 O ATOM 436 CB GLN A 32 -6.179 -0.860 -2.817 1.00 0.00 C ATOM 437 CG GLN A 32 -5.089 0.163 -2.544 1.00 0.00 C ATOM 438 CD GLN A 32 -3.716 -0.467 -2.412 1.00 0.00 C ATOM 439 OE1 GLN A 32 -3.422 -1.481 -3.046 1.00 0.00 O ATOM 440 NE2 GLN A 32 -2.867 0.132 -1.585 1.00 0.00 N ATOM 0 H GLN A 32 -7.118 0.740 -4.488 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.358 -1.258 -4.762 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -7.126 -0.481 -2.433 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -5.955 -1.773 -2.266 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -5.072 0.895 -3.352 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.326 0.704 -1.628 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.153 0.971 -1.080 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.929 -0.246 -1.455 1.00 0.00 H new ATOM 449 N ARG A 33 -8.348 -2.532 -4.590 1.00 0.00 N ATOM 450 CA ARG A 33 -9.121 -3.759 -4.741 1.00 0.00 C ATOM 451 C ARG A 33 -9.115 -4.230 -6.193 1.00 0.00 C ATOM 452 O ARG A 33 -10.138 -4.668 -6.718 1.00 0.00 O ATOM 453 CB ARG A 33 -10.560 -3.542 -4.271 1.00 0.00 C ATOM 454 CG ARG A 33 -10.667 -3.113 -2.817 1.00 0.00 C ATOM 455 CD ARG A 33 -12.114 -2.881 -2.409 1.00 0.00 C ATOM 456 NE ARG A 33 -12.317 -3.076 -0.976 1.00 0.00 N ATOM 457 CZ ARG A 33 -13.307 -2.515 -0.291 1.00 0.00 C ATOM 458 NH1 ARG A 33 -14.180 -1.728 -0.905 1.00 0.00 N ATOM 459 NH2 ARG A 33 -13.426 -2.741 1.011 1.00 0.00 N ATOM 0 H ARG A 33 -8.905 -1.678 -4.602 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.657 -4.529 -4.125 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -11.028 -2.785 -4.900 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -11.122 -4.465 -4.411 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -10.226 -3.878 -2.178 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -10.093 -2.199 -2.663 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -12.410 -1.868 -2.682 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -12.760 -3.562 -2.963 1.00 0.00 H new ATOM 0 HE ARG A 33 -11.663 -3.676 -0.474 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -14.092 -1.552 -1.906 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -14.939 -1.299 -0.376 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -12.757 -3.346 1.487 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -14.187 -2.310 1.536 1.00 0.00 H new