USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 222 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 20 LYS NZ :NH3+ 140:sc= -0.869 (180deg=0) USER MOD Set 1.2: A 21 LYS NZ :NH3+ -118:sc= -1.14 (180deg=-0.174) USER MOD Single : A 10 THR OG1 : rot 35:sc= 0.138 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.054) USER MOD Single : A 19 GLN :FLIP amide:sc= -0.126 F(o=-1.8!,f=-0.13) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -119:sc= 1.26 (180deg=-0.163) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 125 N THR A 10 -8.206 1.894 -2.024 1.00 0.00 N ATOM 126 CA THR A 10 -8.529 3.301 -1.817 1.00 0.00 C ATOM 127 C THR A 10 -8.175 3.742 -0.400 1.00 0.00 C ATOM 128 O THR A 10 -7.631 4.828 -0.194 1.00 0.00 O ATOM 129 CB THR A 10 -10.023 3.580 -2.070 1.00 0.00 C ATOM 130 OG1 THR A 10 -10.405 3.067 -3.352 1.00 0.00 O ATOM 131 CG2 THR A 10 -10.316 5.072 -2.010 1.00 0.00 C ATOM 0 HA THR A 10 -7.936 3.870 -2.533 1.00 0.00 H new ATOM 0 HB THR A 10 -10.599 3.082 -1.290 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.903 2.246 -3.539 1.00 0.00 H new ATOM 0 HG21 THR A 10 -11.377 5.242 -2.192 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.051 5.456 -1.025 1.00 0.00 H new ATOM 0 HG23 THR A 10 -9.730 5.589 -2.770 1.00 0.00 H new ATOM 139 N ALA A 11 -8.488 2.892 0.572 1.00 0.00 N ATOM 140 CA ALA A 11 -8.206 3.188 1.971 1.00 0.00 C ATOM 141 C ALA A 11 -6.710 3.165 2.231 1.00 0.00 C ATOM 142 O ALA A 11 -6.225 3.758 3.194 1.00 0.00 O ATOM 143 CB ALA A 11 -8.921 2.199 2.878 1.00 0.00 C ATOM 0 H ALA A 11 -8.938 1.990 0.416 1.00 0.00 H new ATOM 0 HA ALA A 11 -8.576 4.189 2.192 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -8.700 2.434 3.919 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -9.996 2.265 2.712 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -8.580 1.188 2.654 1.00 0.00 H new ATOM 149 N GLY A 12 -5.988 2.464 1.369 1.00 0.00 N ATOM 150 CA GLY A 12 -4.550 2.392 1.500 1.00 0.00 C ATOM 151 C GLY A 12 -3.867 3.240 0.456 1.00 0.00 C ATOM 152 O GLY A 12 -2.658 3.458 0.514 1.00 0.00 O ATOM 0 H GLY A 12 -6.374 1.944 0.581 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.255 2.726 2.495 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.224 1.356 1.402 1.00 0.00 H new ATOM 156 N LYS A 13 -4.652 3.712 -0.509 1.00 0.00 N ATOM 157 CA LYS A 13 -4.138 4.560 -1.565 1.00 0.00 C ATOM 158 C LYS A 13 -3.486 5.775 -0.935 1.00 0.00 C ATOM 159 O LYS A 13 -2.425 6.233 -1.361 1.00 0.00 O ATOM 160 CB LYS A 13 -5.276 4.993 -2.491 1.00 0.00 C ATOM 161 CG LYS A 13 -4.891 5.033 -3.959 1.00 0.00 C ATOM 162 CD LYS A 13 -3.557 5.727 -4.163 1.00 0.00 C ATOM 163 CE LYS A 13 -3.314 6.059 -5.626 1.00 0.00 C ATOM 164 NZ LYS A 13 -1.974 6.671 -5.843 1.00 0.00 N ATOM 0 H LYS A 13 -5.651 3.517 -0.576 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.404 4.012 -2.157 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.115 4.309 -2.364 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.622 5.982 -2.189 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.838 4.017 -4.351 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.664 5.553 -4.525 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.529 6.643 -3.573 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.754 5.087 -3.797 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.399 5.151 -6.223 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.087 6.744 -5.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.848 6.882 -6.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.901 7.551 -5.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.235 6.008 -5.533 1.00 0.00 H new ATOM 178 N ILE A 14 -4.146 6.284 0.096 1.00 0.00 N ATOM 179 CA ILE A 14 -3.659 7.424 0.841 1.00 0.00 C ATOM 180 C ILE A 14 -2.295 7.116 1.432 1.00 0.00 C ATOM 181 O ILE A 14 -1.415 7.973 1.479 1.00 0.00 O ATOM 182 CB ILE A 14 -4.622 7.767 1.985 1.00 0.00 C ATOM 183 CG1 ILE A 14 -5.066 6.481 2.688 1.00 0.00 C ATOM 184 CG2 ILE A 14 -5.823 8.541 1.462 1.00 0.00 C ATOM 185 CD1 ILE A 14 -5.662 6.706 4.058 1.00 0.00 C ATOM 0 H ILE A 14 -5.034 5.914 0.435 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.586 8.270 0.158 1.00 0.00 H new ATOM 0 HB ILE A 14 -4.106 8.401 2.706 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -5.799 5.972 2.063 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -4.208 5.815 2.781 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -6.494 8.774 2.289 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -5.485 9.467 0.997 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -6.352 7.937 0.725 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.952 5.748 4.491 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.925 7.187 4.701 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.540 7.346 3.972 1.00 0.00 H new ATOM 197 N ALA A 15 -2.132 5.876 1.884 1.00 0.00 N ATOM 198 CA ALA A 15 -0.875 5.441 2.480 1.00 0.00 C ATOM 199 C ALA A 15 0.218 5.336 1.427 1.00 0.00 C ATOM 200 O ALA A 15 1.344 5.774 1.644 1.00 0.00 O ATOM 201 CB ALA A 15 -1.057 4.115 3.201 1.00 0.00 C ATOM 0 H ALA A 15 -2.854 5.156 1.849 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.568 6.190 3.210 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -0.108 3.806 3.640 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.801 4.229 3.989 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.392 3.358 2.492 1.00 0.00 H new ATOM 207 N SER A 16 -0.119 4.744 0.289 1.00 0.00 N ATOM 208 CA SER A 16 0.835 4.608 -0.799 1.00 0.00 C ATOM 209 C SER A 16 1.260 5.989 -1.276 1.00 0.00 C ATOM 210 O SER A 16 2.318 6.156 -1.884 1.00 0.00 O ATOM 211 CB SER A 16 0.223 3.813 -1.954 1.00 0.00 C ATOM 212 OG SER A 16 1.147 3.663 -3.018 1.00 0.00 O ATOM 0 H SER A 16 -1.041 4.353 0.097 1.00 0.00 H new ATOM 0 HA SER A 16 1.710 4.066 -0.439 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.089 2.831 -1.598 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.672 4.320 -2.315 1.00 0.00 H new ATOM 0 HG SER A 16 0.731 3.150 -3.742 1.00 0.00 H new ATOM 218 N ASN A 17 0.418 6.981 -0.990 1.00 0.00 N ATOM 219 CA ASN A 17 0.697 8.359 -1.371 1.00 0.00 C ATOM 220 C ASN A 17 1.775 8.945 -0.470 1.00 0.00 C ATOM 221 O ASN A 17 2.721 9.574 -0.944 1.00 0.00 O ATOM 222 CB ASN A 17 -0.573 9.209 -1.295 1.00 0.00 C ATOM 223 CG ASN A 17 -0.315 10.662 -1.645 1.00 0.00 C ATOM 224 OD1 ASN A 17 -0.008 11.477 -0.774 1.00 0.00 O ATOM 225 ND2 ASN A 17 -0.440 10.995 -2.924 1.00 0.00 N ATOM 0 H ASN A 17 -0.464 6.852 -0.494 1.00 0.00 H new ATOM 0 HA ASN A 17 1.054 8.365 -2.401 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.322 8.801 -1.974 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.989 9.148 -0.289 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.280 11.958 -3.218 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.696 10.287 -3.613 1.00 0.00 H new ATOM 232 N VAL A 18 1.625 8.732 0.836 1.00 0.00 N ATOM 233 CA VAL A 18 2.591 9.232 1.802 1.00 0.00 C ATOM 234 C VAL A 18 3.888 8.442 1.704 1.00 0.00 C ATOM 235 O VAL A 18 4.968 8.961 1.990 1.00 0.00 O ATOM 236 CB VAL A 18 2.052 9.168 3.251 1.00 0.00 C ATOM 237 CG1 VAL A 18 0.614 9.657 3.307 1.00 0.00 C ATOM 238 CG2 VAL A 18 2.159 7.761 3.824 1.00 0.00 C ATOM 0 H VAL A 18 0.845 8.218 1.245 1.00 0.00 H new ATOM 0 HA VAL A 18 2.776 10.279 1.561 1.00 0.00 H new ATOM 0 HB VAL A 18 2.670 9.825 3.864 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.252 9.605 4.334 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.567 10.688 2.957 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.009 9.029 2.670 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.772 7.753 4.843 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.579 7.073 3.209 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.203 7.449 3.830 1.00 0.00 H new ATOM 248 N GLN A 19 3.773 7.179 1.298 1.00 0.00 N ATOM 249 CA GLN A 19 4.935 6.317 1.161 1.00 0.00 C ATOM 250 C GLN A 19 5.828 6.792 0.024 1.00 0.00 C ATOM 251 O GLN A 19 7.041 6.593 0.056 1.00 0.00 O ATOM 252 CB GLN A 19 4.510 4.874 0.906 1.00 0.00 C ATOM 253 CG GLN A 19 5.587 3.867 1.252 1.00 0.00 C ATOM 254 CD GLN A 19 5.365 2.516 0.596 1.00 0.00 C ATOM 255 OE1 GLN A 19 4.766 2.521 -0.590 1.00 0.00 O flip ATOM 256 NE2 GLN A 19 5.733 1.480 1.149 1.00 0.00 N flip ATOM 0 H GLN A 19 2.886 6.735 1.060 1.00 0.00 H new ATOM 0 HA GLN A 19 5.495 6.363 2.095 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.616 4.656 1.491 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.240 4.761 -0.144 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.556 4.259 0.945 1.00 0.00 H new ATOM 0 HG3 GLN A 19 5.623 3.738 2.334 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.189 1.523 2.060 1.00 0.00 H new ATOM 0 HE22 GLN A 19 5.582 0.579 0.696 1.00 0.00 H new ATOM 265 N LYS A 20 5.221 7.414 -0.982 1.00 0.00 N ATOM 266 CA LYS A 20 5.968 7.919 -2.123 1.00 0.00 C ATOM 267 C LYS A 20 6.917 9.021 -1.668 1.00 0.00 C ATOM 268 O LYS A 20 8.038 9.137 -2.165 1.00 0.00 O ATOM 269 CB LYS A 20 5.001 8.420 -3.206 1.00 0.00 C ATOM 270 CG LYS A 20 5.544 9.559 -4.052 1.00 0.00 C ATOM 271 CD LYS A 20 5.041 10.900 -3.548 1.00 0.00 C ATOM 272 CE LYS A 20 3.638 11.193 -4.058 1.00 0.00 C ATOM 273 NZ LYS A 20 3.130 12.504 -3.568 1.00 0.00 N ATOM 0 H LYS A 20 4.215 7.579 -1.028 1.00 0.00 H new ATOM 0 HA LYS A 20 6.564 7.115 -2.556 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.745 7.587 -3.861 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.077 8.746 -2.729 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.634 9.544 -4.031 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.243 9.421 -5.090 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.042 10.905 -2.458 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.720 11.690 -3.871 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.640 11.189 -5.148 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.963 10.400 -3.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.612 12.983 -4.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.493 12.350 -2.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.931 13.096 -3.268 1.00 0.00 H new ATOM 287 N LYS A 21 6.457 9.825 -0.716 1.00 0.00 N ATOM 288 CA LYS A 21 7.262 10.901 -0.165 1.00 0.00 C ATOM 289 C LYS A 21 8.378 10.327 0.700 1.00 0.00 C ATOM 290 O LYS A 21 9.362 11.004 0.999 1.00 0.00 O ATOM 291 CB LYS A 21 6.384 11.843 0.658 1.00 0.00 C ATOM 292 CG LYS A 21 5.582 12.821 -0.184 1.00 0.00 C ATOM 293 CD LYS A 21 4.707 13.714 0.682 1.00 0.00 C ATOM 294 CE LYS A 21 4.000 14.774 -0.147 1.00 0.00 C ATOM 295 NZ LYS A 21 3.164 14.173 -1.222 1.00 0.00 N ATOM 0 H LYS A 21 5.525 9.748 -0.310 1.00 0.00 H new ATOM 0 HA LYS A 21 7.709 11.465 -0.984 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.698 11.250 1.263 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.015 12.403 1.348 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.261 13.437 -0.774 1.00 0.00 H new ATOM 0 HG3 LYS A 21 4.958 12.270 -0.888 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.968 13.106 1.203 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.319 14.195 1.445 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.372 15.384 0.503 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.740 15.440 -0.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.518 14.481 -2.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.212 13.136 -1.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.177 14.481 -1.108 1.00 0.00 H new ATOM 309 N LEU A 22 8.211 9.068 1.096 1.00 0.00 N ATOM 310 CA LEU A 22 9.191 8.381 1.922 1.00 0.00 C ATOM 311 C LEU A 22 10.227 7.669 1.059 1.00 0.00 C ATOM 312 O LEU A 22 11.403 7.611 1.412 1.00 0.00 O ATOM 313 CB LEU A 22 8.491 7.375 2.836 1.00 0.00 C ATOM 314 CG LEU A 22 7.798 7.982 4.058 1.00 0.00 C ATOM 315 CD1 LEU A 22 7.037 6.910 4.819 1.00 0.00 C ATOM 316 CD2 LEU A 22 8.817 8.659 4.962 1.00 0.00 C ATOM 0 H LEU A 22 7.398 8.502 0.854 1.00 0.00 H new ATOM 0 HA LEU A 22 9.706 9.123 2.532 1.00 0.00 H new ATOM 0 HB2 LEU A 22 7.750 6.830 2.251 1.00 0.00 H new ATOM 0 HB3 LEU A 22 9.226 6.646 3.179 1.00 0.00 H new ATOM 0 HG LEU A 22 7.086 8.734 3.718 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.549 7.356 5.686 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.284 6.466 4.167 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.731 6.138 5.151 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.309 9.086 5.827 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.550 7.925 5.297 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.323 9.451 4.410 1.00 0.00 H new ATOM 328 N THR A 23 9.775 7.122 -0.066 1.00 0.00 N ATOM 329 CA THR A 23 10.654 6.419 -0.993 1.00 0.00 C ATOM 330 C THR A 23 11.881 7.257 -1.329 1.00 0.00 C ATOM 331 O THR A 23 13.003 6.751 -1.343 1.00 0.00 O ATOM 332 CB THR A 23 9.921 6.074 -2.299 1.00 0.00 C ATOM 333 OG1 THR A 23 8.693 5.396 -2.008 1.00 0.00 O ATOM 334 CG2 THR A 23 10.787 5.199 -3.195 1.00 0.00 C ATOM 0 H THR A 23 8.798 7.153 -0.358 1.00 0.00 H new ATOM 0 HA THR A 23 10.966 5.499 -0.498 1.00 0.00 H new ATOM 0 HB THR A 23 9.708 7.005 -2.824 1.00 0.00 H new ATOM 0 HG1 THR A 23 8.231 5.181 -2.845 1.00 0.00 H new ATOM 0 HG21 THR A 23 10.245 4.969 -4.112 1.00 0.00 H new ATOM 0 HG22 THR A 23 11.708 5.728 -3.440 1.00 0.00 H new ATOM 0 HG23 THR A 23 11.029 4.272 -2.675 1.00 0.00 H new ATOM 342 N ARG A 24 11.658 8.542 -1.606 1.00 0.00 N ATOM 343 CA ARG A 24 12.750 9.450 -1.935 1.00 0.00 C ATOM 344 C ARG A 24 13.822 9.391 -0.859 1.00 0.00 C ATOM 345 O ARG A 24 15.017 9.429 -1.149 1.00 0.00 O ATOM 346 CB ARG A 24 12.232 10.882 -2.081 1.00 0.00 C ATOM 347 CG ARG A 24 11.350 11.093 -3.302 1.00 0.00 C ATOM 348 CD ARG A 24 12.153 11.028 -4.592 1.00 0.00 C ATOM 349 NE ARG A 24 13.125 12.115 -4.688 1.00 0.00 N ATOM 350 CZ ARG A 24 13.597 12.586 -5.839 1.00 0.00 C ATOM 351 NH1 ARG A 24 13.190 12.068 -6.990 1.00 0.00 N ATOM 352 NH2 ARG A 24 14.480 13.576 -5.840 1.00 0.00 N ATOM 0 H ARG A 24 10.734 8.974 -1.608 1.00 0.00 H new ATOM 0 HA ARG A 24 13.184 9.139 -2.885 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.668 11.148 -1.187 1.00 0.00 H new ATOM 0 HB3 ARG A 24 13.082 11.562 -2.136 1.00 0.00 H new ATOM 0 HG2 ARG A 24 10.567 10.334 -3.321 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.854 12.061 -3.230 1.00 0.00 H new ATOM 0 HD2 ARG A 24 12.672 10.071 -4.648 1.00 0.00 H new ATOM 0 HD3 ARG A 24 11.474 11.072 -5.444 1.00 0.00 H new ATOM 0 HE ARG A 24 13.461 12.537 -3.822 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.513 11.306 -6.995 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.554 12.432 -7.870 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.798 13.977 -4.958 1.00 0.00 H new ATOM 0 HH22 ARG A 24 14.841 13.936 -6.723 1.00 0.00 H new ATOM 366 N ALA A 25 13.377 9.296 0.384 1.00 0.00 N ATOM 367 CA ALA A 25 14.285 9.211 1.520 1.00 0.00 C ATOM 368 C ALA A 25 14.865 7.808 1.619 1.00 0.00 C ATOM 369 O ALA A 25 16.017 7.619 2.011 1.00 0.00 O ATOM 370 CB ALA A 25 13.564 9.581 2.809 1.00 0.00 C ATOM 0 H ALA A 25 12.388 9.276 0.634 1.00 0.00 H new ATOM 0 HA ALA A 25 15.100 9.918 1.370 1.00 0.00 H new ATOM 0 HB1 ALA A 25 14.258 9.512 3.647 1.00 0.00 H new ATOM 0 HB2 ALA A 25 13.186 10.600 2.734 1.00 0.00 H new ATOM 0 HB3 ALA A 25 12.732 8.896 2.970 1.00 0.00 H new ATOM 376 N GLN A 26 14.044 6.829 1.256 1.00 0.00 N ATOM 377 CA GLN A 26 14.440 5.431 1.286 1.00 0.00 C ATOM 378 C GLN A 26 15.573 5.161 0.304 1.00 0.00 C ATOM 379 O GLN A 26 16.386 4.261 0.512 1.00 0.00 O ATOM 380 CB GLN A 26 13.239 4.541 0.959 1.00 0.00 C ATOM 381 CG GLN A 26 12.456 4.101 2.184 1.00 0.00 C ATOM 382 CD GLN A 26 11.333 3.141 1.841 1.00 0.00 C ATOM 383 OE1 GLN A 26 10.197 3.554 1.604 1.00 0.00 O ATOM 384 NE2 GLN A 26 11.648 1.852 1.807 1.00 0.00 N ATOM 0 H GLN A 26 13.089 6.984 0.934 1.00 0.00 H new ATOM 0 HA GLN A 26 14.798 5.199 2.289 1.00 0.00 H new ATOM 0 HB2 GLN A 26 12.572 5.079 0.286 1.00 0.00 H new ATOM 0 HB3 GLN A 26 13.587 3.657 0.424 1.00 0.00 H new ATOM 0 HG2 GLN A 26 13.133 3.624 2.892 1.00 0.00 H new ATOM 0 HG3 GLN A 26 12.041 4.978 2.680 1.00 0.00 H new ATOM 0 HE21 GLN A 26 12.602 1.555 2.010 1.00 0.00 H new ATOM 0 HE22 GLN A 26 10.936 1.159 1.578 1.00 0.00 H new ATOM 393 N GLU A 27 15.618 5.939 -0.771 1.00 0.00 N ATOM 394 CA GLU A 27 16.647 5.776 -1.787 1.00 0.00 C ATOM 395 C GLU A 27 18.038 6.015 -1.209 1.00 0.00 C ATOM 396 O GLU A 27 18.984 5.304 -1.536 1.00 0.00 O ATOM 397 CB GLU A 27 16.393 6.731 -2.954 1.00 0.00 C ATOM 398 CG GLU A 27 16.317 6.034 -4.302 1.00 0.00 C ATOM 399 CD GLU A 27 15.984 6.985 -5.435 1.00 0.00 C ATOM 400 OE1 GLU A 27 16.912 7.638 -5.955 1.00 0.00 O ATOM 401 OE2 GLU A 27 14.793 7.075 -5.803 1.00 0.00 O ATOM 0 H GLU A 27 14.953 6.689 -0.960 1.00 0.00 H new ATOM 0 HA GLU A 27 16.602 4.749 -2.148 1.00 0.00 H new ATOM 0 HB2 GLU A 27 15.460 7.267 -2.778 1.00 0.00 H new ATOM 0 HB3 GLU A 27 17.188 7.476 -2.983 1.00 0.00 H new ATOM 0 HG2 GLU A 27 17.270 5.548 -4.509 1.00 0.00 H new ATOM 0 HG3 GLU A 27 15.562 5.249 -4.258 1.00 0.00 H new ATOM 408 N LYS A 28 18.151 7.015 -0.346 1.00 0.00 N ATOM 409 CA LYS A 28 19.415 7.358 0.276 1.00 0.00 C ATOM 410 C LYS A 28 19.937 6.226 1.156 1.00 0.00 C ATOM 411 O LYS A 28 21.058 5.751 0.976 1.00 0.00 O ATOM 412 CB LYS A 28 19.228 8.619 1.108 1.00 0.00 C ATOM 413 CG LYS A 28 19.190 9.894 0.283 1.00 0.00 C ATOM 414 CD LYS A 28 17.929 9.984 -0.559 1.00 0.00 C ATOM 415 CE LYS A 28 17.902 11.261 -1.384 1.00 0.00 C ATOM 416 NZ LYS A 28 16.658 11.374 -2.194 1.00 0.00 N ATOM 0 H LYS A 28 17.371 7.607 -0.061 1.00 0.00 H new ATOM 0 HA LYS A 28 20.152 7.528 -0.509 1.00 0.00 H new ATOM 0 HB2 LYS A 28 18.301 8.536 1.675 1.00 0.00 H new ATOM 0 HB3 LYS A 28 20.039 8.689 1.833 1.00 0.00 H new ATOM 0 HG2 LYS A 28 19.247 10.758 0.946 1.00 0.00 H new ATOM 0 HG3 LYS A 28 20.064 9.933 -0.367 1.00 0.00 H new ATOM 0 HD2 LYS A 28 17.869 9.120 -1.221 1.00 0.00 H new ATOM 0 HD3 LYS A 28 17.054 9.950 0.089 1.00 0.00 H new ATOM 0 HE2 LYS A 28 17.983 12.123 -0.721 1.00 0.00 H new ATOM 0 HE3 LYS A 28 18.769 11.284 -2.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 16.903 11.406 -3.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 16.049 10.551 -2.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 16.152 12.244 -1.933 1.00 0.00 H new ATOM 430 N VAL A 29 19.115 5.802 2.109 1.00 0.00 N ATOM 431 CA VAL A 29 19.485 4.740 3.035 1.00 0.00 C ATOM 432 C VAL A 29 19.765 3.421 2.319 1.00 0.00 C ATOM 433 O VAL A 29 20.702 2.705 2.667 1.00 0.00 O ATOM 434 CB VAL A 29 18.382 4.516 4.082 1.00 0.00 C ATOM 435 CG1 VAL A 29 18.246 5.734 4.982 1.00 0.00 C ATOM 436 CG2 VAL A 29 17.057 4.196 3.409 1.00 0.00 C ATOM 0 H VAL A 29 18.180 6.182 2.261 1.00 0.00 H new ATOM 0 HA VAL A 29 20.401 5.066 3.527 1.00 0.00 H new ATOM 0 HB VAL A 29 18.664 3.663 4.699 1.00 0.00 H new ATOM 0 HG11 VAL A 29 17.461 5.557 5.717 1.00 0.00 H new ATOM 0 HG12 VAL A 29 19.190 5.914 5.496 1.00 0.00 H new ATOM 0 HG13 VAL A 29 17.990 6.605 4.379 1.00 0.00 H new ATOM 0 HG21 VAL A 29 16.291 4.041 4.169 1.00 0.00 H new ATOM 0 HG22 VAL A 29 16.767 5.026 2.765 1.00 0.00 H new ATOM 0 HG23 VAL A 29 17.162 3.291 2.810 1.00 0.00 H new ATOM 446 N LEU A 30 18.943 3.105 1.329 1.00 0.00 N ATOM 447 CA LEU A 30 19.088 1.867 0.565 1.00 0.00 C ATOM 448 C LEU A 30 20.476 1.729 -0.056 1.00 0.00 C ATOM 449 O LEU A 30 20.953 0.616 -0.277 1.00 0.00 O ATOM 450 CB LEU A 30 18.034 1.805 -0.542 1.00 0.00 C ATOM 451 CG LEU A 30 16.981 0.702 -0.385 1.00 0.00 C ATOM 452 CD1 LEU A 30 17.638 -0.670 -0.378 1.00 0.00 C ATOM 453 CD2 LEU A 30 16.169 0.914 0.883 1.00 0.00 C ATOM 0 H LEU A 30 18.163 3.691 1.032 1.00 0.00 H new ATOM 0 HA LEU A 30 18.949 1.043 1.265 1.00 0.00 H new ATOM 0 HB2 LEU A 30 17.524 2.767 -0.589 1.00 0.00 H new ATOM 0 HB3 LEU A 30 18.542 1.666 -1.497 1.00 0.00 H new ATOM 0 HG LEU A 30 16.304 0.752 -1.238 1.00 0.00 H new ATOM 0 HD11 LEU A 30 16.874 -1.439 -0.266 1.00 0.00 H new ATOM 0 HD12 LEU A 30 18.171 -0.823 -1.316 1.00 0.00 H new ATOM 0 HD13 LEU A 30 18.341 -0.733 0.453 1.00 0.00 H new ATOM 0 HD21 LEU A 30 15.427 0.121 0.977 1.00 0.00 H new ATOM 0 HD22 LEU A 30 16.833 0.894 1.748 1.00 0.00 H new ATOM 0 HD23 LEU A 30 15.665 1.879 0.835 1.00 0.00 H new ATOM 465 N GLN A 31 21.119 2.855 -0.338 1.00 0.00 N ATOM 466 CA GLN A 31 22.440 2.836 -0.963 1.00 0.00 C ATOM 467 C GLN A 31 23.572 2.742 0.057 1.00 0.00 C ATOM 468 O GLN A 31 24.667 2.281 -0.267 1.00 0.00 O ATOM 469 CB GLN A 31 22.624 4.071 -1.843 1.00 0.00 C ATOM 470 CG GLN A 31 21.551 4.209 -2.912 1.00 0.00 C ATOM 471 CD GLN A 31 21.814 5.363 -3.858 1.00 0.00 C ATOM 472 OE1 GLN A 31 22.964 5.717 -4.121 1.00 0.00 O ATOM 473 NE2 GLN A 31 20.746 5.960 -4.374 1.00 0.00 N ATOM 0 H GLN A 31 20.753 3.788 -0.147 1.00 0.00 H new ATOM 0 HA GLN A 31 22.490 1.937 -1.578 1.00 0.00 H new ATOM 0 HB2 GLN A 31 22.618 4.961 -1.214 1.00 0.00 H new ATOM 0 HB3 GLN A 31 23.602 4.025 -2.322 1.00 0.00 H new ATOM 0 HG2 GLN A 31 21.491 3.283 -3.483 1.00 0.00 H new ATOM 0 HG3 GLN A 31 20.582 4.351 -2.433 1.00 0.00 H new ATOM 0 HE21 GLN A 31 19.811 5.634 -4.129 1.00 0.00 H new ATOM 0 HE22 GLN A 31 20.860 6.745 -5.016 1.00 0.00 H new ATOM 482 N LYS A 32 23.312 3.177 1.280 1.00 0.00 N ATOM 483 CA LYS A 32 24.331 3.143 2.327 1.00 0.00 C ATOM 484 C LYS A 32 24.162 1.932 3.238 1.00 0.00 C ATOM 485 O LYS A 32 25.088 1.550 3.954 1.00 0.00 O ATOM 486 CB LYS A 32 24.291 4.432 3.150 1.00 0.00 C ATOM 487 CG LYS A 32 22.931 4.735 3.762 1.00 0.00 C ATOM 488 CD LYS A 32 22.767 4.091 5.131 1.00 0.00 C ATOM 489 CE LYS A 32 23.695 4.716 6.162 1.00 0.00 C ATOM 490 NZ LYS A 32 23.557 4.072 7.496 1.00 0.00 N ATOM 0 H LYS A 32 22.412 3.556 1.575 1.00 0.00 H new ATOM 0 HA LYS A 32 25.302 3.060 1.839 1.00 0.00 H new ATOM 0 HB2 LYS A 32 25.030 4.364 3.948 1.00 0.00 H new ATOM 0 HB3 LYS A 32 24.585 5.266 2.513 1.00 0.00 H new ATOM 0 HG2 LYS A 32 22.806 5.814 3.851 1.00 0.00 H new ATOM 0 HG3 LYS A 32 22.146 4.377 3.096 1.00 0.00 H new ATOM 0 HD2 LYS A 32 21.733 4.196 5.461 1.00 0.00 H new ATOM 0 HD3 LYS A 32 22.971 3.023 5.058 1.00 0.00 H new ATOM 0 HE2 LYS A 32 24.727 4.629 5.822 1.00 0.00 H new ATOM 0 HE3 LYS A 32 23.477 5.780 6.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 24.206 4.527 8.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 22.579 4.177 7.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 23.790 3.061 7.419 1.00 0.00 H new ATOM 504 N LEU A 33 22.978 1.333 3.208 1.00 0.00 N ATOM 505 CA LEU A 33 22.691 0.168 4.033 1.00 0.00 C ATOM 506 C LEU A 33 22.822 -1.108 3.213 1.00 0.00 C ATOM 507 O LEU A 33 23.284 -2.136 3.709 1.00 0.00 O ATOM 508 CB LEU A 33 21.277 0.273 4.612 1.00 0.00 C ATOM 509 CG LEU A 33 21.133 -0.173 6.069 1.00 0.00 C ATOM 510 CD1 LEU A 33 21.600 -1.610 6.237 1.00 0.00 C ATOM 511 CD2 LEU A 33 21.912 0.754 6.992 1.00 0.00 C ATOM 0 H LEU A 33 22.201 1.636 2.621 1.00 0.00 H new ATOM 0 HA LEU A 33 23.411 0.134 4.851 1.00 0.00 H new ATOM 0 HB2 LEU A 33 20.945 1.308 4.531 1.00 0.00 H new ATOM 0 HB3 LEU A 33 20.605 -0.326 3.998 1.00 0.00 H new ATOM 0 HG LEU A 33 20.079 -0.121 6.341 1.00 0.00 H new ATOM 0 HD11 LEU A 33 21.490 -1.909 7.279 1.00 0.00 H new ATOM 0 HD12 LEU A 33 20.998 -2.264 5.606 1.00 0.00 H new ATOM 0 HD13 LEU A 33 22.647 -1.689 5.946 1.00 0.00 H new ATOM 0 HD21 LEU A 33 21.797 0.421 8.023 1.00 0.00 H new ATOM 0 HD22 LEU A 33 22.967 0.736 6.720 1.00 0.00 H new ATOM 0 HD23 LEU A 33 21.530 1.770 6.894 1.00 0.00 H new ATOM 523 N TYR A 34 22.413 -1.028 1.953 1.00 0.00 N ATOM 524 CA TYR A 34 22.476 -2.171 1.053 1.00 0.00 C ATOM 525 C TYR A 34 23.282 -1.838 -0.200 1.00 0.00 C ATOM 526 O TYR A 34 22.682 -1.336 -1.174 1.00 0.00 O ATOM 527 CB TYR A 34 21.066 -2.613 0.667 1.00 0.00 C ATOM 528 CG TYR A 34 20.273 -3.185 1.821 1.00 0.00 C ATOM 529 CD1 TYR A 34 20.419 -4.514 2.197 1.00 0.00 C ATOM 530 CD2 TYR A 34 19.380 -2.395 2.535 1.00 0.00 C ATOM 531 CE1 TYR A 34 19.697 -5.040 3.252 1.00 0.00 C ATOM 532 CE2 TYR A 34 18.655 -2.913 3.591 1.00 0.00 C ATOM 533 CZ TYR A 34 18.817 -4.236 3.945 1.00 0.00 C ATOM 534 OH TYR A 34 18.098 -4.756 4.997 1.00 0.00 O ATOM 535 OXT TYR A 34 24.508 -2.083 -0.195 1.00 0.00 O ATOM 0 H TYR A 34 22.033 -0.181 1.531 1.00 0.00 H new ATOM 0 HA TYR A 34 22.977 -2.987 1.574 1.00 0.00 H new ATOM 0 HB2 TYR A 34 20.527 -1.760 0.254 1.00 0.00 H new ATOM 0 HB3 TYR A 34 21.132 -3.361 -0.123 1.00 0.00 H new ATOM 0 HD1 TYR A 34 21.108 -5.147 1.657 1.00 0.00 H new ATOM 0 HD2 TYR A 34 19.251 -1.359 2.260 1.00 0.00 H new ATOM 0 HE1 TYR A 34 19.822 -6.076 3.532 1.00 0.00 H new ATOM 0 HE2 TYR A 34 17.965 -2.285 4.136 1.00 0.00 H new ATOM 0 HH TYR A 34 17.525 -4.058 5.378 1.00 0.00 H new