USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=9 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 23:sc= 0.131 USER MOD Single : A 13 LYS NZ :NH3+ 158:sc= -0.102 (180deg=-0.609) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -1.63 X(o=-1.6,f=-1.4) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0236) USER MOD Single : A 21 LYS NZ :NH3+ -164:sc= -0.0597 (180deg=-0.405) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN :FLIP amide:sc= -0.0314 F(o=-4!,f=-0.031) USER MOD Single : A 28 LYS NZ :NH3+ -169:sc= -0.012 (180deg=-0.128) USER MOD Single : A 31 GLN : amide:sc= -0.0209 K(o=-0.021,f=-1.2!) 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 -9.546 3.406 -2.016 1.00 0.00 N ATOM 126 CA THR A 10 -9.272 4.815 -1.766 1.00 0.00 C ATOM 127 C THR A 10 -8.806 5.032 -0.331 1.00 0.00 C ATOM 128 O THR A 10 -7.953 5.879 -0.066 1.00 0.00 O ATOM 129 CB THR A 10 -10.517 5.682 -2.021 1.00 0.00 C ATOM 130 OG1 THR A 10 -11.032 5.425 -3.333 1.00 0.00 O ATOM 131 CG2 THR A 10 -10.187 7.162 -1.883 1.00 0.00 C ATOM 0 HA THR A 10 -8.482 5.113 -2.456 1.00 0.00 H new ATOM 0 HB THR A 10 -11.270 5.423 -1.276 1.00 0.00 H new ATOM 0 HG1 THR A 10 -10.738 4.539 -3.632 1.00 0.00 H new ATOM 0 HG21 THR A 10 -11.084 7.754 -2.068 1.00 0.00 H new ATOM 0 HG22 THR A 10 -9.823 7.361 -0.875 1.00 0.00 H new ATOM 0 HG23 THR A 10 -9.418 7.432 -2.607 1.00 0.00 H new ATOM 139 N ALA A 11 -9.374 4.259 0.589 1.00 0.00 N ATOM 140 CA ALA A 11 -9.018 4.358 1.999 1.00 0.00 C ATOM 141 C ALA A 11 -7.549 4.033 2.204 1.00 0.00 C ATOM 142 O ALA A 11 -6.949 4.416 3.207 1.00 0.00 O ATOM 143 CB ALA A 11 -9.888 3.428 2.829 1.00 0.00 C ATOM 0 H ALA A 11 -10.084 3.556 0.382 1.00 0.00 H new ATOM 0 HA ALA A 11 -9.191 5.383 2.327 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -9.611 3.512 3.880 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -10.935 3.704 2.706 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -9.742 2.400 2.497 1.00 0.00 H new ATOM 149 N GLY A 12 -6.980 3.316 1.245 1.00 0.00 N ATOM 150 CA GLY A 12 -5.579 2.962 1.319 1.00 0.00 C ATOM 151 C GLY A 12 -4.775 3.688 0.272 1.00 0.00 C ATOM 152 O GLY A 12 -3.549 3.753 0.353 1.00 0.00 O ATOM 0 H GLY A 12 -7.466 2.973 0.416 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.193 3.203 2.309 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.466 1.886 1.186 1.00 0.00 H new ATOM 156 N LYS A 13 -5.473 4.228 -0.722 1.00 0.00 N ATOM 157 CA LYS A 13 -4.829 4.975 -1.778 1.00 0.00 C ATOM 158 C LYS A 13 -4.027 6.101 -1.150 1.00 0.00 C ATOM 159 O LYS A 13 -2.915 6.413 -1.574 1.00 0.00 O ATOM 160 CB LYS A 13 -5.880 5.537 -2.736 1.00 0.00 C ATOM 161 CG LYS A 13 -5.442 5.542 -4.189 1.00 0.00 C ATOM 162 CD LYS A 13 -4.034 6.085 -4.341 1.00 0.00 C ATOM 163 CE LYS A 13 -3.689 6.356 -5.797 1.00 0.00 C ATOM 164 NZ LYS A 13 -4.613 7.347 -6.412 1.00 0.00 N ATOM 0 H LYS A 13 -6.487 4.158 -0.812 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.165 4.325 -2.347 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.794 4.950 -2.643 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.124 6.556 -2.436 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.488 4.529 -4.588 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.132 6.147 -4.777 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.935 7.006 -3.766 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.322 5.372 -3.925 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.665 6.724 -5.865 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.731 5.423 -6.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.156 7.782 -7.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.486 6.868 -6.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.844 8.085 -5.716 1.00 0.00 H new ATOM 178 N ILE A 14 -4.615 6.696 -0.120 1.00 0.00 N ATOM 179 CA ILE A 14 -3.976 7.763 0.621 1.00 0.00 C ATOM 180 C ILE A 14 -2.654 7.277 1.193 1.00 0.00 C ATOM 181 O ILE A 14 -1.668 8.010 1.224 1.00 0.00 O ATOM 182 CB ILE A 14 -4.872 8.227 1.778 1.00 0.00 C ATOM 183 CG1 ILE A 14 -5.535 7.015 2.440 1.00 0.00 C ATOM 184 CG2 ILE A 14 -5.917 9.216 1.282 1.00 0.00 C ATOM 185 CD1 ILE A 14 -6.185 7.324 3.770 1.00 0.00 C ATOM 0 H ILE A 14 -5.545 6.450 0.220 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.804 8.596 -0.061 1.00 0.00 H new ATOM 0 HB ILE A 14 -4.257 8.736 2.521 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -6.288 6.610 1.764 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -4.786 6.237 2.585 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -6.542 9.533 2.116 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -5.420 10.085 0.850 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -6.538 8.739 0.524 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.632 6.417 4.176 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.433 7.700 4.464 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.959 8.079 3.630 1.00 0.00 H new ATOM 197 N ALA A 15 -2.653 6.028 1.646 1.00 0.00 N ATOM 198 CA ALA A 15 -1.458 5.424 2.214 1.00 0.00 C ATOM 199 C ALA A 15 -0.423 5.165 1.132 1.00 0.00 C ATOM 200 O ALA A 15 0.764 5.419 1.322 1.00 0.00 O ATOM 201 CB ALA A 15 -1.804 4.136 2.941 1.00 0.00 C ATOM 0 H ALA A 15 -3.468 5.415 1.630 1.00 0.00 H new ATOM 0 HA ALA A 15 -1.032 6.121 2.935 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -0.897 3.699 3.359 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.508 4.350 3.745 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.256 3.433 2.241 1.00 0.00 H new ATOM 207 N SER A 16 -0.879 4.644 0.001 1.00 0.00 N ATOM 208 CA SER A 16 0.011 4.380 -1.118 1.00 0.00 C ATOM 209 C SER A 16 0.660 5.681 -1.572 1.00 0.00 C ATOM 210 O SER A 16 1.731 5.681 -2.179 1.00 0.00 O ATOM 211 CB SER A 16 -0.758 3.741 -2.275 1.00 0.00 C ATOM 212 OG SER A 16 0.099 3.476 -3.372 1.00 0.00 O ATOM 0 H SER A 16 -1.855 4.397 -0.164 1.00 0.00 H new ATOM 0 HA SER A 16 0.786 3.684 -0.797 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.222 2.813 -1.939 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.564 4.404 -2.591 1.00 0.00 H new ATOM 0 HG SER A 16 -0.416 3.066 -4.098 1.00 0.00 H new ATOM 218 N ASN A 17 -0.007 6.793 -1.264 1.00 0.00 N ATOM 219 CA ASN A 17 0.492 8.114 -1.624 1.00 0.00 C ATOM 220 C ASN A 17 1.646 8.507 -0.712 1.00 0.00 C ATOM 221 O ASN A 17 2.684 8.980 -1.175 1.00 0.00 O ATOM 222 CB ASN A 17 -0.624 9.157 -1.536 1.00 0.00 C ATOM 223 CG ASN A 17 -1.729 8.911 -2.545 1.00 0.00 C ATOM 224 OD1 ASN A 17 -1.491 8.375 -3.627 1.00 0.00 O ATOM 225 ND2 ASN A 17 -2.948 9.304 -2.194 1.00 0.00 N ATOM 0 H ASN A 17 -0.896 6.802 -0.765 1.00 0.00 H new ATOM 0 HA ASN A 17 0.849 8.076 -2.653 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.046 9.149 -0.531 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.203 10.149 -1.698 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.732 9.165 -2.832 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.100 9.744 -1.287 1.00 0.00 H new ATOM 232 N VAL A 18 1.455 8.307 0.590 1.00 0.00 N ATOM 233 CA VAL A 18 2.484 8.632 1.567 1.00 0.00 C ATOM 234 C VAL A 18 3.639 7.648 1.455 1.00 0.00 C ATOM 235 O VAL A 18 4.786 7.982 1.750 1.00 0.00 O ATOM 236 CB VAL A 18 1.936 8.628 3.013 1.00 0.00 C ATOM 237 CG1 VAL A 18 0.618 9.383 3.088 1.00 0.00 C ATOM 238 CG2 VAL A 18 1.767 7.209 3.538 1.00 0.00 C ATOM 0 H VAL A 18 0.599 7.922 0.989 1.00 0.00 H new ATOM 0 HA VAL A 18 2.833 9.641 1.347 1.00 0.00 H new ATOM 0 HB VAL A 18 2.665 9.134 3.646 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.248 9.369 4.113 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.771 10.415 2.772 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.112 8.907 2.433 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.380 7.242 4.557 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.068 6.666 2.902 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.732 6.702 3.532 1.00 0.00 H new ATOM 248 N GLN A 19 3.320 6.430 1.026 1.00 0.00 N ATOM 249 CA GLN A 19 4.324 5.391 0.869 1.00 0.00 C ATOM 250 C GLN A 19 5.341 5.793 -0.193 1.00 0.00 C ATOM 251 O GLN A 19 6.501 5.387 -0.140 1.00 0.00 O ATOM 252 CB GLN A 19 3.668 4.065 0.492 1.00 0.00 C ATOM 253 CG GLN A 19 4.557 2.867 0.739 1.00 0.00 C ATOM 254 CD GLN A 19 4.117 1.641 -0.037 1.00 0.00 C ATOM 255 OE1 GLN A 19 4.537 1.429 -1.174 1.00 0.00 O ATOM 256 NE2 GLN A 19 3.269 0.824 0.577 1.00 0.00 N ATOM 0 H GLN A 19 2.373 6.142 0.782 1.00 0.00 H new ATOM 0 HA GLN A 19 4.840 5.266 1.821 1.00 0.00 H new ATOM 0 HB2 GLN A 19 2.746 3.948 1.062 1.00 0.00 H new ATOM 0 HB3 GLN A 19 3.390 4.092 -0.562 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.582 3.117 0.464 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.560 2.636 1.804 1.00 0.00 H new ATOM 0 HE21 GLN A 19 2.946 1.039 1.521 1.00 0.00 H new ATOM 0 HE22 GLN A 19 2.940 -0.018 0.105 1.00 0.00 H new ATOM 265 N LYS A 20 4.894 6.590 -1.160 1.00 0.00 N ATOM 266 CA LYS A 20 5.771 7.057 -2.222 1.00 0.00 C ATOM 267 C LYS A 20 6.855 7.948 -1.632 1.00 0.00 C ATOM 268 O LYS A 20 8.005 7.923 -2.070 1.00 0.00 O ATOM 269 CB LYS A 20 4.959 7.806 -3.289 1.00 0.00 C ATOM 270 CG LYS A 20 5.738 8.886 -4.024 1.00 0.00 C ATOM 271 CD LYS A 20 5.542 10.245 -3.372 1.00 0.00 C ATOM 272 CE LYS A 20 6.520 11.276 -3.910 1.00 0.00 C ATOM 273 NZ LYS A 20 6.380 11.462 -5.381 1.00 0.00 N ATOM 0 H LYS A 20 3.932 6.923 -1.227 1.00 0.00 H new ATOM 0 HA LYS A 20 6.248 6.203 -2.703 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.585 7.086 -4.016 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.089 8.261 -2.814 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.798 8.633 -4.031 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.414 8.928 -5.064 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.522 10.587 -3.545 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.669 10.152 -2.293 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.356 12.229 -3.407 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.539 10.965 -3.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.979 12.254 -5.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.676 10.593 -5.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.387 11.668 -5.612 1.00 0.00 H new ATOM 287 N LYS A 21 6.473 8.732 -0.630 1.00 0.00 N ATOM 288 CA LYS A 21 7.403 9.620 0.043 1.00 0.00 C ATOM 289 C LYS A 21 8.376 8.818 0.898 1.00 0.00 C ATOM 290 O LYS A 21 9.407 9.329 1.333 1.00 0.00 O ATOM 291 CB LYS A 21 6.635 10.617 0.908 1.00 0.00 C ATOM 292 CG LYS A 21 5.894 11.674 0.107 1.00 0.00 C ATOM 293 CD LYS A 21 5.145 12.638 1.012 1.00 0.00 C ATOM 294 CE LYS A 21 4.498 13.759 0.215 1.00 0.00 C ATOM 295 NZ LYS A 21 5.509 14.567 -0.522 1.00 0.00 N ATOM 0 H LYS A 21 5.520 8.768 -0.267 1.00 0.00 H new ATOM 0 HA LYS A 21 7.973 10.168 -0.707 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.920 10.074 1.526 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.332 11.109 1.586 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.603 12.228 -0.509 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.191 11.191 -0.572 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.380 12.097 1.568 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.833 13.061 1.744 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.784 13.337 -0.492 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.936 14.406 0.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.081 15.464 -0.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.318 14.763 0.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.835 14.038 -1.356 1.00 0.00 H new ATOM 309 N LEU A 22 8.034 7.553 1.134 1.00 0.00 N ATOM 310 CA LEU A 22 8.871 6.667 1.933 1.00 0.00 C ATOM 311 C LEU A 22 10.036 6.142 1.101 1.00 0.00 C ATOM 312 O LEU A 22 11.156 6.019 1.592 1.00 0.00 O ATOM 313 CB LEU A 22 8.042 5.496 2.470 1.00 0.00 C ATOM 314 CG LEU A 22 8.428 4.999 3.864 1.00 0.00 C ATOM 315 CD1 LEU A 22 7.456 3.927 4.328 1.00 0.00 C ATOM 316 CD2 LEU A 22 9.854 4.462 3.873 1.00 0.00 C ATOM 0 H LEU A 22 7.181 7.120 0.781 1.00 0.00 H new ATOM 0 HA LEU A 22 9.269 7.234 2.775 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.994 5.794 2.487 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.126 4.664 1.771 1.00 0.00 H new ATOM 0 HG LEU A 22 8.378 5.841 4.554 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.742 3.582 5.322 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.448 4.341 4.364 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.480 3.089 3.632 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.106 4.114 4.875 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.935 3.633 3.170 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.543 5.254 3.580 1.00 0.00 H new ATOM 328 N THR A 23 9.758 5.831 -0.162 1.00 0.00 N ATOM 329 CA THR A 23 10.771 5.323 -1.077 1.00 0.00 C ATOM 330 C THR A 23 11.911 6.320 -1.244 1.00 0.00 C ATOM 331 O THR A 23 13.082 5.948 -1.183 1.00 0.00 O ATOM 332 CB THR A 23 10.171 5.023 -2.461 1.00 0.00 C ATOM 333 OG1 THR A 23 9.016 4.186 -2.324 1.00 0.00 O ATOM 334 CG2 THR A 23 11.193 4.340 -3.360 1.00 0.00 C ATOM 0 H THR A 23 8.830 5.924 -0.576 1.00 0.00 H new ATOM 0 HA THR A 23 11.156 4.401 -0.642 1.00 0.00 H new ATOM 0 HB THR A 23 9.883 5.969 -2.919 1.00 0.00 H new ATOM 0 HG1 THR A 23 8.639 4.001 -3.210 1.00 0.00 H new ATOM 0 HG21 THR A 23 10.745 4.138 -4.333 1.00 0.00 H new ATOM 0 HG22 THR A 23 12.058 4.991 -3.487 1.00 0.00 H new ATOM 0 HG23 THR A 23 11.509 3.401 -2.904 1.00 0.00 H new ATOM 342 N ARG A 24 11.561 7.587 -1.466 1.00 0.00 N ATOM 343 CA ARG A 24 12.561 8.635 -1.636 1.00 0.00 C ATOM 344 C ARG A 24 13.536 8.620 -0.471 1.00 0.00 C ATOM 345 O ARG A 24 14.741 8.802 -0.643 1.00 0.00 O ATOM 346 CB ARG A 24 11.888 10.005 -1.744 1.00 0.00 C ATOM 347 CG ARG A 24 10.929 10.126 -2.918 1.00 0.00 C ATOM 348 CD ARG A 24 11.660 10.051 -4.249 1.00 0.00 C ATOM 349 NE ARG A 24 10.741 10.105 -5.382 1.00 0.00 N ATOM 350 CZ ARG A 24 11.134 10.147 -6.651 1.00 0.00 C ATOM 351 NH1 ARG A 24 12.427 10.140 -6.950 1.00 0.00 N ATOM 352 NH2 ARG A 24 10.235 10.195 -7.624 1.00 0.00 N ATOM 0 H ARG A 24 10.596 7.909 -1.532 1.00 0.00 H new ATOM 0 HA ARG A 24 13.110 8.446 -2.558 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.345 10.207 -0.821 1.00 0.00 H new ATOM 0 HB3 ARG A 24 12.658 10.772 -1.835 1.00 0.00 H new ATOM 0 HG2 ARG A 24 10.186 9.330 -2.865 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.389 11.071 -2.852 1.00 0.00 H new ATOM 0 HD2 ARG A 24 12.371 10.875 -4.319 1.00 0.00 H new ATOM 0 HD3 ARG A 24 12.237 9.127 -4.294 1.00 0.00 H new ATOM 0 HE ARG A 24 9.740 10.111 -5.189 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.123 10.102 -6.205 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.725 10.172 -7.925 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.240 10.200 -7.399 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.538 10.227 -8.597 1.00 0.00 H new ATOM 366 N ALA A 25 12.993 8.401 0.716 1.00 0.00 N ATOM 367 CA ALA A 25 13.794 8.334 1.931 1.00 0.00 C ATOM 368 C ALA A 25 14.512 6.994 2.004 1.00 0.00 C ATOM 369 O ALA A 25 15.633 6.895 2.506 1.00 0.00 O ATOM 370 CB ALA A 25 12.919 8.540 3.159 1.00 0.00 C ATOM 0 H ALA A 25 11.993 8.266 0.866 1.00 0.00 H new ATOM 0 HA ALA A 25 14.538 9.130 1.907 1.00 0.00 H new ATOM 0 HB1 ALA A 25 13.534 8.487 4.057 1.00 0.00 H new ATOM 0 HB2 ALA A 25 12.440 9.518 3.105 1.00 0.00 H new ATOM 0 HB3 ALA A 25 12.155 7.763 3.196 1.00 0.00 H new ATOM 376 N GLN A 26 13.843 5.967 1.494 1.00 0.00 N ATOM 377 CA GLN A 26 14.376 4.617 1.477 1.00 0.00 C ATOM 378 C GLN A 26 15.629 4.542 0.606 1.00 0.00 C ATOM 379 O GLN A 26 16.512 3.717 0.839 1.00 0.00 O ATOM 380 CB GLN A 26 13.300 3.650 0.972 1.00 0.00 C ATOM 381 CG GLN A 26 13.852 2.331 0.462 1.00 0.00 C ATOM 382 CD GLN A 26 12.769 1.388 -0.030 1.00 0.00 C ATOM 383 OE1 GLN A 26 11.693 1.950 -0.568 1.00 0.00 O flip ATOM 384 NE2 GLN A 26 12.904 0.168 0.066 1.00 0.00 N flip ATOM 0 H GLN A 26 12.914 6.051 1.081 1.00 0.00 H new ATOM 0 HA GLN A 26 14.660 4.332 2.490 1.00 0.00 H new ATOM 0 HB2 GLN A 26 12.596 3.450 1.780 1.00 0.00 H new ATOM 0 HB3 GLN A 26 12.738 4.132 0.172 1.00 0.00 H new ATOM 0 HG2 GLN A 26 14.553 2.526 -0.350 1.00 0.00 H new ATOM 0 HG3 GLN A 26 14.414 1.846 1.260 1.00 0.00 H new ATOM 0 HE21 GLN A 26 13.748 -0.220 0.487 1.00 0.00 H new ATOM 0 HE22 GLN A 26 12.172 -0.455 -0.275 1.00 0.00 H new ATOM 393 N GLU A 27 15.696 5.406 -0.401 1.00 0.00 N ATOM 394 CA GLU A 27 16.837 5.439 -1.304 1.00 0.00 C ATOM 395 C GLU A 27 18.065 6.010 -0.603 1.00 0.00 C ATOM 396 O GLU A 27 19.188 5.575 -0.844 1.00 0.00 O ATOM 397 CB GLU A 27 16.505 6.277 -2.540 1.00 0.00 C ATOM 398 CG GLU A 27 16.548 5.490 -3.840 1.00 0.00 C ATOM 399 CD GLU A 27 16.266 6.355 -5.054 1.00 0.00 C ATOM 400 OE1 GLU A 27 15.076 6.554 -5.378 1.00 0.00 O ATOM 401 OE2 GLU A 27 17.235 6.832 -5.681 1.00 0.00 O ATOM 0 H GLU A 27 14.972 6.093 -0.611 1.00 0.00 H new ATOM 0 HA GLU A 27 17.059 4.418 -1.613 1.00 0.00 H new ATOM 0 HB2 GLU A 27 15.511 6.709 -2.419 1.00 0.00 H new ATOM 0 HB3 GLU A 27 17.208 7.108 -2.605 1.00 0.00 H new ATOM 0 HG2 GLU A 27 17.529 5.027 -3.948 1.00 0.00 H new ATOM 0 HG3 GLU A 27 15.817 4.682 -3.796 1.00 0.00 H new ATOM 408 N LYS A 28 17.837 6.984 0.270 1.00 0.00 N ATOM 409 CA LYS A 28 18.913 7.620 1.010 1.00 0.00 C ATOM 410 C LYS A 28 19.646 6.615 1.893 1.00 0.00 C ATOM 411 O LYS A 28 20.865 6.462 1.799 1.00 0.00 O ATOM 412 CB LYS A 28 18.341 8.748 1.866 1.00 0.00 C ATOM 413 CG LYS A 28 18.119 10.045 1.104 1.00 0.00 C ATOM 414 CD LYS A 28 19.436 10.711 0.745 1.00 0.00 C ATOM 415 CE LYS A 28 19.219 12.015 -0.008 1.00 0.00 C ATOM 416 NZ LYS A 28 18.566 11.796 -1.328 1.00 0.00 N ATOM 0 H LYS A 28 16.909 7.350 0.482 1.00 0.00 H new ATOM 0 HA LYS A 28 19.631 8.025 0.297 1.00 0.00 H new ATOM 0 HB2 LYS A 28 17.393 8.422 2.294 1.00 0.00 H new ATOM 0 HB3 LYS A 28 19.018 8.938 2.699 1.00 0.00 H new ATOM 0 HG2 LYS A 28 17.553 9.842 0.195 1.00 0.00 H new ATOM 0 HG3 LYS A 28 17.519 10.725 1.708 1.00 0.00 H new ATOM 0 HD2 LYS A 28 20.005 10.906 1.654 1.00 0.00 H new ATOM 0 HD3 LYS A 28 20.032 10.033 0.135 1.00 0.00 H new ATOM 0 HE2 LYS A 28 18.603 12.683 0.594 1.00 0.00 H new ATOM 0 HE3 LYS A 28 20.178 12.512 -0.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 18.605 12.674 -1.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 19.063 11.039 -1.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 17.573 11.522 -1.183 1.00 0.00 H new ATOM 430 N VAL A 29 18.892 5.931 2.746 1.00 0.00 N ATOM 431 CA VAL A 29 19.455 4.945 3.658 1.00 0.00 C ATOM 432 C VAL A 29 20.167 3.820 2.915 1.00 0.00 C ATOM 433 O VAL A 29 21.233 3.366 3.325 1.00 0.00 O ATOM 434 CB VAL A 29 18.360 4.336 4.549 1.00 0.00 C ATOM 435 CG1 VAL A 29 17.787 5.389 5.484 1.00 0.00 C ATOM 436 CG2 VAL A 29 17.259 3.714 3.700 1.00 0.00 C ATOM 0 H VAL A 29 17.881 6.043 2.824 1.00 0.00 H new ATOM 0 HA VAL A 29 20.184 5.472 4.274 1.00 0.00 H new ATOM 0 HB VAL A 29 18.809 3.548 5.154 1.00 0.00 H new ATOM 0 HG11 VAL A 29 17.013 4.940 6.107 1.00 0.00 H new ATOM 0 HG12 VAL A 29 18.581 5.783 6.119 1.00 0.00 H new ATOM 0 HG13 VAL A 29 17.355 6.200 4.898 1.00 0.00 H new ATOM 0 HG21 VAL A 29 16.494 3.289 4.350 1.00 0.00 H new ATOM 0 HG22 VAL A 29 16.812 4.480 3.066 1.00 0.00 H new ATOM 0 HG23 VAL A 29 17.682 2.928 3.075 1.00 0.00 H new ATOM 446 N LEU A 30 19.564 3.373 1.824 1.00 0.00 N ATOM 447 CA LEU A 30 20.118 2.291 1.021 1.00 0.00 C ATOM 448 C LEU A 30 21.447 2.674 0.371 1.00 0.00 C ATOM 449 O LEU A 30 22.327 1.829 0.206 1.00 0.00 O ATOM 450 CB LEU A 30 19.112 1.885 -0.051 1.00 0.00 C ATOM 451 CG LEU A 30 18.017 0.921 0.412 1.00 0.00 C ATOM 452 CD1 LEU A 30 16.980 0.728 -0.683 1.00 0.00 C ATOM 453 CD2 LEU A 30 18.619 -0.418 0.817 1.00 0.00 C ATOM 0 H LEU A 30 18.683 3.746 1.471 1.00 0.00 H new ATOM 0 HA LEU A 30 20.315 1.451 1.687 1.00 0.00 H new ATOM 0 HB2 LEU A 30 18.639 2.786 -0.442 1.00 0.00 H new ATOM 0 HB3 LEU A 30 19.653 1.425 -0.878 1.00 0.00 H new ATOM 0 HG LEU A 30 17.524 1.354 1.282 1.00 0.00 H new ATOM 0 HD11 LEU A 30 16.209 0.040 -0.337 1.00 0.00 H new ATOM 0 HD12 LEU A 30 16.526 1.688 -0.927 1.00 0.00 H new ATOM 0 HD13 LEU A 30 17.461 0.317 -1.571 1.00 0.00 H new ATOM 0 HD21 LEU A 30 17.825 -1.090 1.143 1.00 0.00 H new ATOM 0 HD22 LEU A 30 19.138 -0.856 -0.035 1.00 0.00 H new ATOM 0 HD23 LEU A 30 19.325 -0.267 1.634 1.00 0.00 H new ATOM 465 N GLN A 31 21.592 3.944 0.004 1.00 0.00 N ATOM 466 CA GLN A 31 22.813 4.414 -0.643 1.00 0.00 C ATOM 467 C GLN A 31 23.933 4.681 0.358 1.00 0.00 C ATOM 468 O GLN A 31 25.111 4.643 0.006 1.00 0.00 O ATOM 469 CB GLN A 31 22.524 5.678 -1.450 1.00 0.00 C ATOM 470 CG GLN A 31 21.552 5.452 -2.596 1.00 0.00 C ATOM 471 CD GLN A 31 22.199 4.773 -3.787 1.00 0.00 C ATOM 472 OE1 GLN A 31 23.391 4.947 -4.044 1.00 0.00 O ATOM 473 NE2 GLN A 31 21.413 3.996 -4.524 1.00 0.00 N ATOM 0 H GLN A 31 20.882 4.664 0.143 1.00 0.00 H new ATOM 0 HA GLN A 31 23.153 3.621 -1.309 1.00 0.00 H new ATOM 0 HB2 GLN A 31 22.119 6.441 -0.785 1.00 0.00 H new ATOM 0 HB3 GLN A 31 23.461 6.068 -1.849 1.00 0.00 H new ATOM 0 HG2 GLN A 31 20.718 4.844 -2.245 1.00 0.00 H new ATOM 0 HG3 GLN A 31 21.138 6.410 -2.910 1.00 0.00 H new ATOM 0 HE21 GLN A 31 20.431 3.881 -4.274 1.00 0.00 H new ATOM 0 HE22 GLN A 31 21.792 3.515 -5.340 1.00 0.00 H new ATOM 482 N LYS A 32 23.565 4.952 1.602 1.00 0.00 N ATOM 483 CA LYS A 32 24.554 5.232 2.639 1.00 0.00 C ATOM 484 C LYS A 32 24.941 3.967 3.398 1.00 0.00 C ATOM 485 O LYS A 32 26.034 3.879 3.957 1.00 0.00 O ATOM 486 CB LYS A 32 24.033 6.294 3.612 1.00 0.00 C ATOM 487 CG LYS A 32 22.682 5.967 4.228 1.00 0.00 C ATOM 488 CD LYS A 32 22.815 5.117 5.485 1.00 0.00 C ATOM 489 CE LYS A 32 23.467 5.891 6.620 1.00 0.00 C ATOM 490 NZ LYS A 32 23.556 5.081 7.866 1.00 0.00 N ATOM 0 H LYS A 32 22.596 4.984 1.919 1.00 0.00 H new ATOM 0 HA LYS A 32 25.447 5.615 2.145 1.00 0.00 H new ATOM 0 HB2 LYS A 32 24.762 6.426 4.412 1.00 0.00 H new ATOM 0 HB3 LYS A 32 23.959 7.246 3.087 1.00 0.00 H new ATOM 0 HG2 LYS A 32 22.161 6.893 4.471 1.00 0.00 H new ATOM 0 HG3 LYS A 32 22.069 5.439 3.497 1.00 0.00 H new ATOM 0 HD2 LYS A 32 21.829 4.773 5.798 1.00 0.00 H new ATOM 0 HD3 LYS A 32 23.407 4.229 5.263 1.00 0.00 H new ATOM 0 HE2 LYS A 32 24.467 6.204 6.318 1.00 0.00 H new ATOM 0 HE3 LYS A 32 22.895 6.798 6.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 24.006 5.645 8.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 22.601 4.803 8.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 24.124 4.228 7.686 1.00 0.00 H new ATOM 504 N LEU A 33 24.042 2.990 3.414 1.00 0.00 N ATOM 505 CA LEU A 33 24.295 1.734 4.106 1.00 0.00 C ATOM 506 C LEU A 33 24.907 0.715 3.155 1.00 0.00 C ATOM 507 O LEU A 33 25.790 -0.056 3.534 1.00 0.00 O ATOM 508 CB LEU A 33 22.993 1.185 4.695 1.00 0.00 C ATOM 509 CG LEU A 33 23.110 0.583 6.099 1.00 0.00 C ATOM 510 CD1 LEU A 33 24.133 -0.542 6.114 1.00 0.00 C ATOM 511 CD2 LEU A 33 23.478 1.658 7.112 1.00 0.00 C ATOM 0 H LEU A 33 23.132 3.044 2.956 1.00 0.00 H new ATOM 0 HA LEU A 33 25.000 1.921 4.916 1.00 0.00 H new ATOM 0 HB2 LEU A 33 22.259 1.990 4.723 1.00 0.00 H new ATOM 0 HB3 LEU A 33 22.603 0.421 4.022 1.00 0.00 H new ATOM 0 HG LEU A 33 22.141 0.168 6.378 1.00 0.00 H new ATOM 0 HD11 LEU A 33 24.202 -0.957 7.119 1.00 0.00 H new ATOM 0 HD12 LEU A 33 23.825 -1.323 5.419 1.00 0.00 H new ATOM 0 HD13 LEU A 33 25.106 -0.153 5.814 1.00 0.00 H new ATOM 0 HD21 LEU A 33 23.557 1.212 8.103 1.00 0.00 H new ATOM 0 HD22 LEU A 33 24.434 2.104 6.838 1.00 0.00 H new ATOM 0 HD23 LEU A 33 22.707 2.429 7.121 1.00 0.00 H new ATOM 523 N TYR A 34 24.430 0.720 1.916 1.00 0.00 N ATOM 524 CA TYR A 34 24.920 -0.202 0.901 1.00 0.00 C ATOM 525 C TYR A 34 25.599 0.551 -0.240 1.00 0.00 C ATOM 526 O TYR A 34 24.894 0.941 -1.195 1.00 0.00 O ATOM 527 CB TYR A 34 23.765 -1.044 0.360 1.00 0.00 C ATOM 528 CG TYR A 34 23.059 -1.852 1.425 1.00 0.00 C ATOM 529 CD1 TYR A 34 23.541 -3.095 1.816 1.00 0.00 C ATOM 530 CD2 TYR A 34 21.910 -1.370 2.040 1.00 0.00 C ATOM 531 CE1 TYR A 34 22.898 -3.835 2.790 1.00 0.00 C ATOM 532 CE2 TYR A 34 21.262 -2.104 3.016 1.00 0.00 C ATOM 533 CZ TYR A 34 21.760 -3.335 3.386 1.00 0.00 C ATOM 534 OH TYR A 34 21.117 -4.069 4.357 1.00 0.00 O ATOM 535 OXT TYR A 34 26.832 0.744 -0.170 1.00 0.00 O ATOM 0 H TYR A 34 23.702 1.355 1.590 1.00 0.00 H new ATOM 0 HA TYR A 34 25.658 -0.858 1.362 1.00 0.00 H new ATOM 0 HB2 TYR A 34 23.043 -0.387 -0.125 1.00 0.00 H new ATOM 0 HB3 TYR A 34 24.146 -1.720 -0.405 1.00 0.00 H new ATOM 0 HD1 TYR A 34 24.433 -3.489 1.351 1.00 0.00 H new ATOM 0 HD2 TYR A 34 21.517 -0.407 1.751 1.00 0.00 H new ATOM 0 HE1 TYR A 34 23.285 -4.800 3.083 1.00 0.00 H new ATOM 0 HE2 TYR A 34 20.371 -1.715 3.486 1.00 0.00 H new ATOM 0 HH TYR A 34 20.333 -3.574 4.676 1.00 0.00 H new