USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=7 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 Single : A 10 THR OG1 : rot 25:sc= 0.104 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 K(o=0,f=-0.6) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -150:sc= 0 (180deg=-1.07) USER MOD Single : A 21 LYS NZ :NH3+ 166:sc= -0.0291 (180deg=-0.283) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.129 USER MOD Single : A 26 GLN : amide:sc=-0.00555 X(o=-0.0055,f=-0.49) USER MOD Single : A 28 LYS NZ :NH3+ 165:sc= -0.032 (180deg=-0.248) USER MOD Single : A 31 GLN : amide:sc=-0.00068 K(o=-0.00068,f=-0.94) 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 -7.664 1.138 -2.007 1.00 0.00 N ATOM 126 CA THR A 10 -8.410 2.372 -1.784 1.00 0.00 C ATOM 127 C THR A 10 -8.086 3.011 -0.436 1.00 0.00 C ATOM 128 O THR A 10 -7.627 4.152 -0.371 1.00 0.00 O ATOM 129 CB THR A 10 -9.929 2.129 -1.874 1.00 0.00 C ATOM 130 OG1 THR A 10 -10.252 1.512 -3.125 1.00 0.00 O ATOM 131 CG2 THR A 10 -10.699 3.436 -1.737 1.00 0.00 C ATOM 0 HA THR A 10 -8.102 3.059 -2.573 1.00 0.00 H new ATOM 0 HB THR A 10 -10.216 1.469 -1.055 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.467 1.034 -3.466 1.00 0.00 H new ATOM 0 HG21 THR A 10 -11.769 3.237 -1.804 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.474 3.891 -0.772 1.00 0.00 H new ATOM 0 HG23 THR A 10 -10.406 4.116 -2.536 1.00 0.00 H new ATOM 139 N ALA A 11 -8.330 2.266 0.637 1.00 0.00 N ATOM 140 CA ALA A 11 -8.089 2.759 1.988 1.00 0.00 C ATOM 141 C ALA A 11 -6.604 2.870 2.274 1.00 0.00 C ATOM 142 O ALA A 11 -6.192 3.521 3.234 1.00 0.00 O ATOM 143 CB ALA A 11 -8.759 1.853 3.007 1.00 0.00 C ATOM 0 H ALA A 11 -8.696 1.315 0.596 1.00 0.00 H new ATOM 0 HA ALA A 11 -8.521 3.757 2.066 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -8.571 2.233 4.011 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -9.833 1.830 2.823 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -8.354 0.845 2.919 1.00 0.00 H new ATOM 149 N GLY A 12 -5.805 2.226 1.439 1.00 0.00 N ATOM 150 CA GLY A 12 -4.371 2.279 1.611 1.00 0.00 C ATOM 151 C GLY A 12 -3.727 3.130 0.547 1.00 0.00 C ATOM 152 O GLY A 12 -2.539 3.437 0.621 1.00 0.00 O ATOM 0 H GLY A 12 -6.124 1.668 0.647 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.135 2.682 2.596 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.960 1.270 1.572 1.00 0.00 H new ATOM 156 N LYS A 13 -4.520 3.503 -0.455 1.00 0.00 N ATOM 157 CA LYS A 13 -4.043 4.345 -1.529 1.00 0.00 C ATOM 158 C LYS A 13 -3.471 5.615 -0.928 1.00 0.00 C ATOM 159 O LYS A 13 -2.430 6.120 -1.352 1.00 0.00 O ATOM 160 CB LYS A 13 -5.193 4.677 -2.479 1.00 0.00 C ATOM 161 CG LYS A 13 -4.783 4.738 -3.939 1.00 0.00 C ATOM 162 CD LYS A 13 -3.521 5.561 -4.122 1.00 0.00 C ATOM 163 CE LYS A 13 -3.266 5.887 -5.585 1.00 0.00 C ATOM 164 NZ LYS A 13 -2.017 6.675 -5.767 1.00 0.00 N ATOM 0 H LYS A 13 -5.499 3.229 -0.538 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.269 3.827 -2.096 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.976 3.928 -2.362 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.624 5.636 -2.192 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.619 3.728 -4.316 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.591 5.171 -4.528 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.605 6.487 -3.553 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.669 5.015 -3.718 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.198 4.962 -6.157 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.111 6.448 -5.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.878 6.877 -6.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.091 7.570 -5.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.207 6.130 -5.409 1.00 0.00 H new ATOM 178 N ILE A 14 -4.177 6.118 0.075 1.00 0.00 N ATOM 179 CA ILE A 14 -3.767 7.305 0.794 1.00 0.00 C ATOM 180 C ILE A 14 -2.409 7.080 1.437 1.00 0.00 C ATOM 181 O ILE A 14 -1.575 7.983 1.495 1.00 0.00 O ATOM 182 CB ILE A 14 -4.777 7.638 1.898 1.00 0.00 C ATOM 183 CG1 ILE A 14 -5.208 6.352 2.609 1.00 0.00 C ATOM 184 CG2 ILE A 14 -5.980 8.372 1.323 1.00 0.00 C ATOM 185 CD1 ILE A 14 -5.914 6.586 3.924 1.00 0.00 C ATOM 0 H ILE A 14 -5.050 5.711 0.410 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.714 8.130 0.084 1.00 0.00 H new ATOM 0 HB ILE A 14 -4.303 8.297 2.625 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -5.867 5.787 1.950 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -4.328 5.734 2.785 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -6.684 8.599 2.123 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -5.651 9.300 0.856 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -6.468 7.744 0.578 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.187 5.628 4.366 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.251 7.122 4.603 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.814 7.177 3.754 1.00 0.00 H new ATOM 197 N ALA A 15 -2.199 5.861 1.924 1.00 0.00 N ATOM 198 CA ALA A 15 -0.943 5.506 2.569 1.00 0.00 C ATOM 199 C ALA A 15 0.187 5.432 1.554 1.00 0.00 C ATOM 200 O ALA A 15 1.299 5.892 1.813 1.00 0.00 O ATOM 201 CB ALA A 15 -1.078 4.192 3.318 1.00 0.00 C ATOM 0 H ALA A 15 -2.882 5.105 1.884 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.700 6.288 3.289 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -0.129 3.945 3.793 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.851 4.286 4.080 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.351 3.401 2.619 1.00 0.00 H new ATOM 207 N SER A 16 -0.099 4.843 0.400 1.00 0.00 N ATOM 208 CA SER A 16 0.892 4.733 -0.659 1.00 0.00 C ATOM 209 C SER A 16 1.248 6.123 -1.162 1.00 0.00 C ATOM 210 O SER A 16 2.300 6.332 -1.767 1.00 0.00 O ATOM 211 CB SER A 16 0.357 3.877 -1.809 1.00 0.00 C ATOM 212 OG SER A 16 1.332 3.724 -2.827 1.00 0.00 O ATOM 0 H SER A 16 -1.007 4.436 0.175 1.00 0.00 H new ATOM 0 HA SER A 16 1.785 4.251 -0.262 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.064 2.897 -1.432 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.538 4.339 -2.225 1.00 0.00 H new ATOM 0 HG SER A 16 0.967 3.172 -3.550 1.00 0.00 H new ATOM 218 N ASN A 17 0.351 7.071 -0.902 1.00 0.00 N ATOM 219 CA ASN A 17 0.557 8.454 -1.311 1.00 0.00 C ATOM 220 C ASN A 17 1.601 9.113 -0.422 1.00 0.00 C ATOM 221 O ASN A 17 2.515 9.779 -0.908 1.00 0.00 O ATOM 222 CB ASN A 17 -0.757 9.235 -1.245 1.00 0.00 C ATOM 223 CG ASN A 17 -0.594 10.677 -1.685 1.00 0.00 C ATOM 224 OD1 ASN A 17 0.246 10.991 -2.528 1.00 0.00 O ATOM 225 ND2 ASN A 17 -1.398 11.565 -1.110 1.00 0.00 N ATOM 0 H ASN A 17 -0.526 6.904 -0.409 1.00 0.00 H new ATOM 0 HA ASN A 17 0.913 8.460 -2.341 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.499 8.747 -1.877 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.141 9.210 -0.225 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.333 12.551 -1.363 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.080 11.261 -0.416 1.00 0.00 H new ATOM 232 N VAL A 18 1.456 8.923 0.887 1.00 0.00 N ATOM 233 CA VAL A 18 2.393 9.492 1.843 1.00 0.00 C ATOM 234 C VAL A 18 3.715 8.738 1.798 1.00 0.00 C ATOM 235 O VAL A 18 4.775 9.304 2.064 1.00 0.00 O ATOM 236 CB VAL A 18 1.831 9.468 3.284 1.00 0.00 C ATOM 237 CG1 VAL A 18 0.357 9.843 3.290 1.00 0.00 C ATOM 238 CG2 VAL A 18 2.037 8.108 3.938 1.00 0.00 C ATOM 0 H VAL A 18 0.700 8.381 1.306 1.00 0.00 H new ATOM 0 HA VAL A 18 2.554 10.532 1.561 1.00 0.00 H new ATOM 0 HB VAL A 18 2.382 10.206 3.867 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.020 9.820 4.312 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.235 10.846 2.880 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.202 9.132 2.681 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.631 8.125 4.949 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.525 7.342 3.355 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.102 7.881 3.979 1.00 0.00 H new ATOM 248 N GLN A 19 3.642 7.452 1.461 1.00 0.00 N ATOM 249 CA GLN A 19 4.832 6.622 1.377 1.00 0.00 C ATOM 250 C GLN A 19 5.677 7.013 0.174 1.00 0.00 C ATOM 251 O GLN A 19 6.903 6.944 0.220 1.00 0.00 O ATOM 252 CB GLN A 19 4.456 5.146 1.286 1.00 0.00 C ATOM 253 CG GLN A 19 5.571 4.219 1.725 1.00 0.00 C ATOM 254 CD GLN A 19 5.398 2.806 1.203 1.00 0.00 C ATOM 255 OE1 GLN A 19 5.873 2.470 0.118 1.00 0.00 O ATOM 256 NE2 GLN A 19 4.715 1.970 1.976 1.00 0.00 N ATOM 0 H GLN A 19 2.772 6.967 1.243 1.00 0.00 H new ATOM 0 HA GLN A 19 5.415 6.781 2.284 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.576 4.963 1.903 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.180 4.911 0.258 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.525 4.616 1.378 1.00 0.00 H new ATOM 0 HG3 GLN A 19 5.612 4.197 2.814 1.00 0.00 H new ATOM 0 HE21 GLN A 19 4.339 2.292 2.868 1.00 0.00 H new ATOM 0 HE22 GLN A 19 4.566 1.006 1.678 1.00 0.00 H new ATOM 265 N LYS A 20 5.012 7.418 -0.907 1.00 0.00 N ATOM 266 CA LYS A 20 5.706 7.825 -2.120 1.00 0.00 C ATOM 267 C LYS A 20 6.610 9.014 -1.821 1.00 0.00 C ATOM 268 O LYS A 20 7.703 9.137 -2.376 1.00 0.00 O ATOM 269 CB LYS A 20 4.691 8.161 -3.222 1.00 0.00 C ATOM 270 CG LYS A 20 5.167 9.206 -4.219 1.00 0.00 C ATOM 271 CD LYS A 20 4.775 10.606 -3.779 1.00 0.00 C ATOM 272 CE LYS A 20 5.438 11.669 -4.640 1.00 0.00 C ATOM 273 NZ LYS A 20 5.081 13.046 -4.198 1.00 0.00 N ATOM 0 H LYS A 20 3.995 7.472 -0.964 1.00 0.00 H new ATOM 0 HA LYS A 20 6.327 7.003 -2.476 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.444 7.247 -3.762 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.771 8.514 -2.756 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.250 9.145 -4.324 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.740 8.998 -5.200 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.692 10.716 -3.834 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.057 10.753 -2.737 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.520 11.545 -4.601 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.139 11.533 -5.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.093 13.687 -5.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.130 13.040 -3.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.771 13.374 -3.492 1.00 0.00 H new ATOM 287 N LYS A 21 6.140 9.886 -0.936 1.00 0.00 N ATOM 288 CA LYS A 21 6.896 11.056 -0.539 1.00 0.00 C ATOM 289 C LYS A 21 8.089 10.637 0.311 1.00 0.00 C ATOM 290 O LYS A 21 9.065 11.376 0.444 1.00 0.00 O ATOM 291 CB LYS A 21 5.996 12.009 0.243 1.00 0.00 C ATOM 292 CG LYS A 21 4.798 12.505 -0.554 1.00 0.00 C ATOM 293 CD LYS A 21 3.930 13.446 0.266 1.00 0.00 C ATOM 294 CE LYS A 21 4.657 14.741 0.593 1.00 0.00 C ATOM 295 NZ LYS A 21 5.013 15.504 -0.636 1.00 0.00 N ATOM 0 H LYS A 21 5.232 9.799 -0.480 1.00 0.00 H new ATOM 0 HA LYS A 21 7.263 11.568 -1.428 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.641 11.505 1.142 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.585 12.866 0.570 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.144 13.018 -1.451 1.00 0.00 H new ATOM 0 HG3 LYS A 21 4.202 11.654 -0.883 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.016 13.671 -0.284 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.632 12.953 1.191 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.028 15.359 1.234 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.563 14.517 1.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.287 16.473 -0.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.808 15.037 -1.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.193 15.536 -1.275 1.00 0.00 H new ATOM 309 N LEU A 22 7.996 9.439 0.882 1.00 0.00 N ATOM 310 CA LEU A 22 9.054 8.898 1.716 1.00 0.00 C ATOM 311 C LEU A 22 10.045 8.096 0.882 1.00 0.00 C ATOM 312 O LEU A 22 11.227 8.029 1.209 1.00 0.00 O ATOM 313 CB LEU A 22 8.454 8.018 2.810 1.00 0.00 C ATOM 314 CG LEU A 22 7.632 8.761 3.864 1.00 0.00 C ATOM 315 CD1 LEU A 22 7.093 7.787 4.897 1.00 0.00 C ATOM 316 CD2 LEU A 22 8.471 9.842 4.531 1.00 0.00 C ATOM 0 H LEU A 22 7.189 8.823 0.778 1.00 0.00 H new ATOM 0 HA LEU A 22 9.590 9.728 2.177 1.00 0.00 H new ATOM 0 HB2 LEU A 22 7.820 7.265 2.342 1.00 0.00 H new ATOM 0 HB3 LEU A 22 9.263 7.486 3.311 1.00 0.00 H new ATOM 0 HG LEU A 22 6.787 9.241 3.370 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.510 8.331 5.640 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.458 7.050 4.406 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.924 7.280 5.387 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.870 10.360 5.278 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.335 9.386 5.014 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.810 10.555 3.780 1.00 0.00 H new ATOM 328 N THR A 23 9.546 7.481 -0.187 1.00 0.00 N ATOM 329 CA THR A 23 10.378 6.688 -1.085 1.00 0.00 C ATOM 330 C THR A 23 11.644 7.442 -1.469 1.00 0.00 C ATOM 331 O THR A 23 12.735 6.873 -1.475 1.00 0.00 O ATOM 332 CB THR A 23 9.617 6.324 -2.371 1.00 0.00 C ATOM 333 OG1 THR A 23 8.363 5.713 -2.045 1.00 0.00 O ATOM 334 CG2 THR A 23 10.436 5.381 -3.239 1.00 0.00 C ATOM 0 H THR A 23 8.562 7.518 -0.453 1.00 0.00 H new ATOM 0 HA THR A 23 10.643 5.777 -0.548 1.00 0.00 H new ATOM 0 HB THR A 23 9.438 7.242 -2.930 1.00 0.00 H new ATOM 0 HG1 THR A 23 7.885 5.486 -2.870 1.00 0.00 H new ATOM 0 HG21 THR A 23 9.876 5.139 -4.142 1.00 0.00 H new ATOM 0 HG22 THR A 23 11.375 5.862 -3.513 1.00 0.00 H new ATOM 0 HG23 THR A 23 10.645 4.466 -2.685 1.00 0.00 H new ATOM 342 N ARG A 24 11.490 8.722 -1.799 1.00 0.00 N ATOM 343 CA ARG A 24 12.626 9.554 -2.176 1.00 0.00 C ATOM 344 C ARG A 24 13.704 9.473 -1.107 1.00 0.00 C ATOM 345 O ARG A 24 14.896 9.414 -1.404 1.00 0.00 O ATOM 346 CB ARG A 24 12.184 11.005 -2.369 1.00 0.00 C ATOM 347 CG ARG A 24 13.311 11.944 -2.764 1.00 0.00 C ATOM 348 CD ARG A 24 13.753 11.709 -4.197 1.00 0.00 C ATOM 349 NE ARG A 24 14.810 12.633 -4.602 1.00 0.00 N ATOM 350 CZ ARG A 24 15.027 13.003 -5.861 1.00 0.00 C ATOM 351 NH1 ARG A 24 14.261 12.532 -6.837 1.00 0.00 N ATOM 352 NH2 ARG A 24 16.010 13.846 -6.144 1.00 0.00 N ATOM 0 H ARG A 24 10.591 9.203 -1.813 1.00 0.00 H new ATOM 0 HA ARG A 24 13.032 9.187 -3.119 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.410 11.040 -3.135 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.733 11.363 -1.444 1.00 0.00 H new ATOM 0 HG2 ARG A 24 12.983 12.977 -2.648 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.158 11.801 -2.093 1.00 0.00 H new ATOM 0 HD2 ARG A 24 14.107 10.684 -4.304 1.00 0.00 H new ATOM 0 HD3 ARG A 24 12.898 11.822 -4.863 1.00 0.00 H new ATOM 0 HE ARG A 24 15.417 13.017 -3.877 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.503 11.884 -6.623 1.00 0.00 H new ATOM 0 HH12 ARG A 24 14.430 12.818 -7.801 1.00 0.00 H new ATOM 0 HH21 ARG A 24 16.600 14.211 -5.396 1.00 0.00 H new ATOM 0 HH22 ARG A 24 16.176 14.130 -7.110 1.00 0.00 H new ATOM 366 N ALA A 25 13.262 9.473 0.141 1.00 0.00 N ATOM 367 CA ALA A 25 14.167 9.378 1.280 1.00 0.00 C ATOM 368 C ALA A 25 14.643 7.942 1.444 1.00 0.00 C ATOM 369 O ALA A 25 15.778 7.685 1.844 1.00 0.00 O ATOM 370 CB ALA A 25 13.482 9.864 2.547 1.00 0.00 C ATOM 0 H ALA A 25 12.276 9.538 0.394 1.00 0.00 H new ATOM 0 HA ALA A 25 15.032 10.015 1.098 1.00 0.00 H new ATOM 0 HB1 ALA A 25 14.172 9.786 3.387 1.00 0.00 H new ATOM 0 HB2 ALA A 25 13.180 10.904 2.421 1.00 0.00 H new ATOM 0 HB3 ALA A 25 12.602 9.251 2.743 1.00 0.00 H new ATOM 376 N GLN A 26 13.748 7.011 1.128 1.00 0.00 N ATOM 377 CA GLN A 26 14.035 5.588 1.220 1.00 0.00 C ATOM 378 C GLN A 26 15.135 5.196 0.242 1.00 0.00 C ATOM 379 O GLN A 26 15.882 4.247 0.479 1.00 0.00 O ATOM 380 CB GLN A 26 12.764 4.781 0.939 1.00 0.00 C ATOM 381 CG GLN A 26 11.810 4.720 2.119 1.00 0.00 C ATOM 382 CD GLN A 26 10.554 3.927 1.812 1.00 0.00 C ATOM 383 OE1 GLN A 26 9.553 4.479 1.355 1.00 0.00 O ATOM 384 NE2 GLN A 26 10.600 2.624 2.062 1.00 0.00 N ATOM 0 H GLN A 26 12.805 7.224 0.802 1.00 0.00 H new ATOM 0 HA GLN A 26 14.382 5.368 2.230 1.00 0.00 H new ATOM 0 HB2 GLN A 26 12.246 5.220 0.086 1.00 0.00 H new ATOM 0 HB3 GLN A 26 13.043 3.766 0.655 1.00 0.00 H new ATOM 0 HG2 GLN A 26 12.320 4.271 2.971 1.00 0.00 H new ATOM 0 HG3 GLN A 26 11.534 5.733 2.411 1.00 0.00 H new ATOM 0 HE21 GLN A 26 11.450 2.207 2.441 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.785 2.040 1.875 1.00 0.00 H new ATOM 393 N GLU A 27 15.223 5.930 -0.862 1.00 0.00 N ATOM 394 CA GLU A 27 16.228 5.661 -1.883 1.00 0.00 C ATOM 395 C GLU A 27 17.625 5.971 -1.363 1.00 0.00 C ATOM 396 O GLU A 27 18.591 5.286 -1.699 1.00 0.00 O ATOM 397 CB GLU A 27 15.940 6.489 -3.138 1.00 0.00 C ATOM 398 CG GLU A 27 15.767 5.651 -4.394 1.00 0.00 C ATOM 399 CD GLU A 27 17.018 4.871 -4.751 1.00 0.00 C ATOM 400 OE1 GLU A 27 17.157 3.724 -4.279 1.00 0.00 O ATOM 401 OE2 GLU A 27 17.858 5.409 -5.504 1.00 0.00 O ATOM 0 H GLU A 27 14.609 6.717 -1.073 1.00 0.00 H new ATOM 0 HA GLU A 27 16.182 4.602 -2.136 1.00 0.00 H new ATOM 0 HB2 GLU A 27 15.036 7.076 -2.976 1.00 0.00 H new ATOM 0 HB3 GLU A 27 16.756 7.195 -3.292 1.00 0.00 H new ATOM 0 HG2 GLU A 27 14.939 4.957 -4.252 1.00 0.00 H new ATOM 0 HG3 GLU A 27 15.499 6.302 -5.226 1.00 0.00 H new ATOM 408 N LYS A 28 17.721 7.007 -0.539 1.00 0.00 N ATOM 409 CA LYS A 28 18.990 7.422 0.033 1.00 0.00 C ATOM 410 C LYS A 28 19.535 6.367 0.992 1.00 0.00 C ATOM 411 O LYS A 28 20.663 5.901 0.840 1.00 0.00 O ATOM 412 CB LYS A 28 18.807 8.750 0.765 1.00 0.00 C ATOM 413 CG LYS A 28 18.895 9.969 -0.140 1.00 0.00 C ATOM 414 CD LYS A 28 20.290 10.133 -0.723 1.00 0.00 C ATOM 415 CE LYS A 28 20.384 11.369 -1.603 1.00 0.00 C ATOM 416 NZ LYS A 28 20.095 12.617 -0.842 1.00 0.00 N ATOM 0 H LYS A 28 16.926 7.578 -0.252 1.00 0.00 H new ATOM 0 HA LYS A 28 19.711 7.544 -0.775 1.00 0.00 H new ATOM 0 HB2 LYS A 28 17.837 8.749 1.263 1.00 0.00 H new ATOM 0 HB3 LYS A 28 19.565 8.832 1.544 1.00 0.00 H new ATOM 0 HG2 LYS A 28 18.170 9.875 -0.949 1.00 0.00 H new ATOM 0 HG3 LYS A 28 18.629 10.862 0.425 1.00 0.00 H new ATOM 0 HD2 LYS A 28 21.017 10.205 0.086 1.00 0.00 H new ATOM 0 HD3 LYS A 28 20.548 9.249 -1.306 1.00 0.00 H new ATOM 0 HE2 LYS A 28 21.382 11.431 -2.036 1.00 0.00 H new ATOM 0 HE3 LYS A 28 19.682 11.279 -2.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 20.411 13.441 -1.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 19.072 12.689 -0.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 20.600 12.594 0.067 1.00 0.00 H new ATOM 430 N VAL A 29 18.725 5.999 1.979 1.00 0.00 N ATOM 431 CA VAL A 29 19.120 5.004 2.967 1.00 0.00 C ATOM 432 C VAL A 29 19.437 3.662 2.314 1.00 0.00 C ATOM 433 O VAL A 29 20.378 2.977 2.711 1.00 0.00 O ATOM 434 CB VAL A 29 18.015 4.801 4.018 1.00 0.00 C ATOM 435 CG1 VAL A 29 17.844 6.052 4.865 1.00 0.00 C ATOM 436 CG2 VAL A 29 16.702 4.416 3.353 1.00 0.00 C ATOM 0 H VAL A 29 17.788 6.377 2.115 1.00 0.00 H new ATOM 0 HA VAL A 29 20.019 5.382 3.454 1.00 0.00 H new ATOM 0 HB VAL A 29 18.315 3.984 4.674 1.00 0.00 H new ATOM 0 HG11 VAL A 29 17.058 5.888 5.602 1.00 0.00 H new ATOM 0 HG12 VAL A 29 18.780 6.276 5.377 1.00 0.00 H new ATOM 0 HG13 VAL A 29 17.571 6.891 4.224 1.00 0.00 H new ATOM 0 HG21 VAL A 29 15.935 4.278 4.115 1.00 0.00 H new ATOM 0 HG22 VAL A 29 16.395 5.207 2.669 1.00 0.00 H new ATOM 0 HG23 VAL A 29 16.834 3.487 2.798 1.00 0.00 H new ATOM 446 N LEU A 30 18.639 3.295 1.321 1.00 0.00 N ATOM 447 CA LEU A 30 18.822 2.035 0.603 1.00 0.00 C ATOM 448 C LEU A 30 20.254 1.892 0.091 1.00 0.00 C ATOM 449 O LEU A 30 20.768 0.780 -0.040 1.00 0.00 O ATOM 450 CB LEU A 30 17.845 1.953 -0.568 1.00 0.00 C ATOM 451 CG LEU A 30 17.175 0.591 -0.782 1.00 0.00 C ATOM 452 CD1 LEU A 30 18.208 -0.472 -1.122 1.00 0.00 C ATOM 453 CD2 LEU A 30 16.375 0.187 0.448 1.00 0.00 C ATOM 0 H LEU A 30 17.853 3.854 0.990 1.00 0.00 H new ATOM 0 HA LEU A 30 18.625 1.220 1.299 1.00 0.00 H new ATOM 0 HB2 LEU A 30 17.066 2.701 -0.420 1.00 0.00 H new ATOM 0 HB3 LEU A 30 18.377 2.223 -1.480 1.00 0.00 H new ATOM 0 HG LEU A 30 16.488 0.679 -1.624 1.00 0.00 H new ATOM 0 HD11 LEU A 30 17.709 -1.430 -1.269 1.00 0.00 H new ATOM 0 HD12 LEU A 30 18.732 -0.191 -2.036 1.00 0.00 H new ATOM 0 HD13 LEU A 30 18.924 -0.558 -0.305 1.00 0.00 H new ATOM 0 HD21 LEU A 30 15.907 -0.782 0.276 1.00 0.00 H new ATOM 0 HD22 LEU A 30 17.040 0.121 1.309 1.00 0.00 H new ATOM 0 HD23 LEU A 30 15.604 0.933 0.641 1.00 0.00 H new ATOM 465 N GLN A 31 20.896 3.021 -0.192 1.00 0.00 N ATOM 466 CA GLN A 31 22.264 3.017 -0.699 1.00 0.00 C ATOM 467 C GLN A 31 23.272 2.681 0.395 1.00 0.00 C ATOM 468 O GLN A 31 24.321 2.093 0.125 1.00 0.00 O ATOM 469 CB GLN A 31 22.597 4.374 -1.317 1.00 0.00 C ATOM 470 CG GLN A 31 21.684 4.753 -2.471 1.00 0.00 C ATOM 471 CD GLN A 31 21.927 3.910 -3.709 1.00 0.00 C ATOM 472 OE1 GLN A 31 23.040 3.445 -3.948 1.00 0.00 O ATOM 473 NE2 GLN A 31 20.882 3.711 -4.504 1.00 0.00 N ATOM 0 H GLN A 31 20.491 3.950 -0.079 1.00 0.00 H new ATOM 0 HA GLN A 31 22.332 2.242 -1.462 1.00 0.00 H new ATOM 0 HB2 GLN A 31 22.533 5.142 -0.546 1.00 0.00 H new ATOM 0 HB3 GLN A 31 23.629 4.361 -1.669 1.00 0.00 H new ATOM 0 HG2 GLN A 31 20.645 4.643 -2.159 1.00 0.00 H new ATOM 0 HG3 GLN A 31 21.833 5.804 -2.717 1.00 0.00 H new ATOM 0 HE21 GLN A 31 19.976 4.116 -4.267 1.00 0.00 H new ATOM 0 HE22 GLN A 31 20.985 3.153 -5.352 1.00 0.00 H new ATOM 482 N LYS A 32 22.950 3.056 1.622 1.00 0.00 N ATOM 483 CA LYS A 32 23.834 2.802 2.756 1.00 0.00 C ATOM 484 C LYS A 32 23.347 1.623 3.593 1.00 0.00 C ATOM 485 O LYS A 32 24.012 1.213 4.546 1.00 0.00 O ATOM 486 CB LYS A 32 23.951 4.056 3.623 1.00 0.00 C ATOM 487 CG LYS A 32 22.612 4.637 4.058 1.00 0.00 C ATOM 488 CD LYS A 32 22.107 4.004 5.349 1.00 0.00 C ATOM 489 CE LYS A 32 22.986 4.368 6.536 1.00 0.00 C ATOM 490 NZ LYS A 32 22.449 3.823 7.814 1.00 0.00 N ATOM 0 H LYS A 32 22.084 3.538 1.862 1.00 0.00 H new ATOM 0 HA LYS A 32 24.818 2.545 2.363 1.00 0.00 H new ATOM 0 HB2 LYS A 32 24.537 3.818 4.510 1.00 0.00 H new ATOM 0 HB3 LYS A 32 24.503 4.817 3.071 1.00 0.00 H new ATOM 0 HG2 LYS A 32 22.712 5.713 4.197 1.00 0.00 H new ATOM 0 HG3 LYS A 32 21.877 4.485 3.268 1.00 0.00 H new ATOM 0 HD2 LYS A 32 21.085 4.331 5.539 1.00 0.00 H new ATOM 0 HD3 LYS A 32 22.079 2.920 5.236 1.00 0.00 H new ATOM 0 HE2 LYS A 32 23.993 3.984 6.373 1.00 0.00 H new ATOM 0 HE3 LYS A 32 23.066 5.453 6.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 23.077 4.093 8.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 21.498 4.208 7.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 22.397 2.786 7.754 1.00 0.00 H new ATOM 504 N LEU A 33 22.188 1.085 3.236 1.00 0.00 N ATOM 505 CA LEU A 33 21.616 -0.047 3.953 1.00 0.00 C ATOM 506 C LEU A 33 21.932 -1.348 3.226 1.00 0.00 C ATOM 507 O LEU A 33 22.112 -2.396 3.847 1.00 0.00 O ATOM 508 CB LEU A 33 20.102 0.124 4.082 1.00 0.00 C ATOM 509 CG LEU A 33 19.524 -0.195 5.462 1.00 0.00 C ATOM 510 CD1 LEU A 33 19.850 -1.626 5.857 1.00 0.00 C ATOM 511 CD2 LEU A 33 20.054 0.781 6.502 1.00 0.00 C ATOM 0 H LEU A 33 21.625 1.415 2.452 1.00 0.00 H new ATOM 0 HA LEU A 33 22.055 -0.086 4.950 1.00 0.00 H new ATOM 0 HB2 LEU A 33 19.846 1.153 3.828 1.00 0.00 H new ATOM 0 HB3 LEU A 33 19.616 -0.517 3.346 1.00 0.00 H new ATOM 0 HG LEU A 33 18.440 -0.090 5.414 1.00 0.00 H new ATOM 0 HD11 LEU A 33 19.431 -1.836 6.841 1.00 0.00 H new ATOM 0 HD12 LEU A 33 19.421 -2.312 5.126 1.00 0.00 H new ATOM 0 HD13 LEU A 33 20.932 -1.758 5.887 1.00 0.00 H new ATOM 0 HD21 LEU A 33 19.632 0.538 7.477 1.00 0.00 H new ATOM 0 HD22 LEU A 33 21.141 0.708 6.549 1.00 0.00 H new ATOM 0 HD23 LEU A 33 19.770 1.796 6.226 1.00 0.00 H new ATOM 523 N TYR A 34 21.997 -1.265 1.903 1.00 0.00 N ATOM 524 CA TYR A 34 22.293 -2.427 1.074 1.00 0.00 C ATOM 525 C TYR A 34 23.572 -2.210 0.270 1.00 0.00 C ATOM 526 O TYR A 34 23.486 -1.645 -0.840 1.00 0.00 O ATOM 527 CB TYR A 34 21.126 -2.712 0.128 1.00 0.00 C ATOM 528 CG TYR A 34 19.912 -3.294 0.818 1.00 0.00 C ATOM 529 CD1 TYR A 34 19.054 -2.489 1.556 1.00 0.00 C ATOM 530 CD2 TYR A 34 19.627 -4.651 0.734 1.00 0.00 C ATOM 531 CE1 TYR A 34 17.945 -3.020 2.188 1.00 0.00 C ATOM 532 CE2 TYR A 34 18.520 -5.188 1.363 1.00 0.00 C ATOM 533 CZ TYR A 34 17.683 -4.369 2.088 1.00 0.00 C ATOM 534 OH TYR A 34 16.580 -4.901 2.717 1.00 0.00 O ATOM 535 OXT TYR A 34 24.651 -2.607 0.761 1.00 0.00 O ATOM 0 H TYR A 34 21.848 -0.402 1.380 1.00 0.00 H new ATOM 0 HA TYR A 34 22.439 -3.284 1.731 1.00 0.00 H new ATOM 0 HB2 TYR A 34 20.840 -1.786 -0.371 1.00 0.00 H new ATOM 0 HB3 TYR A 34 21.458 -3.403 -0.647 1.00 0.00 H new ATOM 0 HD1 TYR A 34 19.256 -1.431 1.637 1.00 0.00 H new ATOM 0 HD2 TYR A 34 20.281 -5.297 0.168 1.00 0.00 H new ATOM 0 HE1 TYR A 34 17.287 -2.380 2.757 1.00 0.00 H new ATOM 0 HE2 TYR A 34 18.312 -6.245 1.286 1.00 0.00 H new ATOM 0 HH TYR A 34 16.539 -5.865 2.546 1.00 0.00 H new