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 Single : A 10 THR OG1 : rot 32:sc= 0.0837 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= -0.479 K(o=-0.48,f=-1.9!) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -164:sc= -0.0545 (180deg=-0.365) USER MOD Single : A 21 LYS NZ :NH3+ -166:sc= -0.0608 (180deg=-0.318) USER MOD Single : A 23 THR OG1 : rot 61:sc= 0.0763 USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 28 LYS NZ :NH3+ 166:sc= -0.0326 (180deg=-0.214) USER MOD Single : A 31 GLN :FLIP amide:sc= 0 F(o=-1.3,f=0) 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 -8.918 3.049 -2.228 1.00 0.00 N ATOM 126 CA THR A 10 -9.064 4.433 -1.794 1.00 0.00 C ATOM 127 C THR A 10 -8.635 4.602 -0.340 1.00 0.00 C ATOM 128 O THR A 10 -7.950 5.563 0.009 1.00 0.00 O ATOM 129 CB THR A 10 -10.517 4.923 -1.953 1.00 0.00 C ATOM 130 OG1 THR A 10 -10.947 4.755 -3.309 1.00 0.00 O ATOM 131 CG2 THR A 10 -10.644 6.386 -1.554 1.00 0.00 C ATOM 0 HA THR A 10 -8.416 5.034 -2.432 1.00 0.00 H new ATOM 0 HB THR A 10 -11.150 4.327 -1.295 1.00 0.00 H new ATOM 0 HG1 THR A 10 -10.507 3.970 -3.697 1.00 0.00 H new ATOM 0 HG21 THR A 10 -11.678 6.708 -1.675 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.346 6.506 -0.512 1.00 0.00 H new ATOM 0 HG23 THR A 10 -9.999 6.993 -2.188 1.00 0.00 H new ATOM 139 N ALA A 11 -9.044 3.658 0.502 1.00 0.00 N ATOM 140 CA ALA A 11 -8.707 3.697 1.919 1.00 0.00 C ATOM 141 C ALA A 11 -7.218 3.479 2.116 1.00 0.00 C ATOM 142 O ALA A 11 -6.650 3.872 3.135 1.00 0.00 O ATOM 143 CB ALA A 11 -9.503 2.654 2.685 1.00 0.00 C ATOM 0 H ALA A 11 -9.610 2.856 0.226 1.00 0.00 H new ATOM 0 HA ALA A 11 -8.967 4.682 2.308 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -9.238 2.698 3.741 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -10.569 2.852 2.569 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -9.274 1.662 2.294 1.00 0.00 H new ATOM 149 N GLY A 12 -6.593 2.841 1.136 1.00 0.00 N ATOM 150 CA GLY A 12 -5.170 2.598 1.206 1.00 0.00 C ATOM 151 C GLY A 12 -4.413 3.520 0.282 1.00 0.00 C ATOM 152 O GLY A 12 -3.186 3.592 0.331 1.00 0.00 O ATOM 0 H GLY A 12 -7.048 2.488 0.294 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.824 2.740 2.230 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.962 1.562 0.940 1.00 0.00 H new ATOM 156 N LYS A 13 -5.155 4.222 -0.570 1.00 0.00 N ATOM 157 CA LYS A 13 -4.566 5.165 -1.496 1.00 0.00 C ATOM 158 C LYS A 13 -3.775 6.190 -0.706 1.00 0.00 C ATOM 159 O LYS A 13 -2.667 6.577 -1.078 1.00 0.00 O ATOM 160 CB LYS A 13 -5.664 5.853 -2.309 1.00 0.00 C ATOM 161 CG LYS A 13 -5.286 6.104 -3.756 1.00 0.00 C ATOM 162 CD LYS A 13 -3.903 6.718 -3.867 1.00 0.00 C ATOM 163 CE LYS A 13 -3.640 7.261 -5.262 1.00 0.00 C ATOM 164 NZ LYS A 13 -2.288 7.871 -5.376 1.00 0.00 N ATOM 0 H LYS A 13 -6.171 4.150 -0.633 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.903 4.644 -2.187 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.564 5.239 -2.279 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.911 6.804 -1.837 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.315 5.165 -4.309 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.019 6.768 -4.215 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.802 7.522 -3.138 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.151 5.968 -3.620 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.737 6.455 -5.989 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.396 8.006 -5.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.149 8.229 -6.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.204 8.657 -4.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.565 7.154 -5.165 1.00 0.00 H new ATOM 178 N ILE A 14 -4.372 6.617 0.398 1.00 0.00 N ATOM 179 CA ILE A 14 -3.757 7.571 1.295 1.00 0.00 C ATOM 180 C ILE A 14 -2.426 7.037 1.796 1.00 0.00 C ATOM 181 O ILE A 14 -1.456 7.781 1.937 1.00 0.00 O ATOM 182 CB ILE A 14 -4.665 7.831 2.501 1.00 0.00 C ATOM 183 CG1 ILE A 14 -5.245 6.504 3.003 1.00 0.00 C ATOM 184 CG2 ILE A 14 -5.775 8.806 2.135 1.00 0.00 C ATOM 185 CD1 ILE A 14 -5.857 6.586 4.381 1.00 0.00 C ATOM 0 H ILE A 14 -5.298 6.308 0.693 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.601 8.500 0.746 1.00 0.00 H new ATOM 0 HB ILE A 14 -4.077 8.282 3.300 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -6.003 6.161 2.299 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -4.455 5.753 3.011 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -6.409 8.978 3.004 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -5.338 9.751 1.812 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -6.374 8.388 1.326 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.245 5.608 4.665 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.098 6.898 5.098 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.670 7.312 4.375 1.00 0.00 H new ATOM 197 N ALA A 15 -2.394 5.736 2.064 1.00 0.00 N ATOM 198 CA ALA A 15 -1.183 5.090 2.555 1.00 0.00 C ATOM 199 C ALA A 15 -0.116 5.052 1.474 1.00 0.00 C ATOM 200 O ALA A 15 1.044 5.375 1.722 1.00 0.00 O ATOM 201 CB ALA A 15 -1.493 3.687 3.056 1.00 0.00 C ATOM 0 H ALA A 15 -3.191 5.110 1.950 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.797 5.675 3.390 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -0.578 3.220 3.419 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.218 3.743 3.868 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.905 3.092 2.241 1.00 0.00 H new ATOM 207 N SER A 16 -0.513 4.649 0.274 1.00 0.00 N ATOM 208 CA SER A 16 0.409 4.597 -0.849 1.00 0.00 C ATOM 209 C SER A 16 0.921 5.998 -1.151 1.00 0.00 C ATOM 210 O SER A 16 1.967 6.172 -1.775 1.00 0.00 O ATOM 211 CB SER A 16 -0.279 4.009 -2.081 1.00 0.00 C ATOM 212 OG SER A 16 0.613 3.939 -3.180 1.00 0.00 O ATOM 0 H SER A 16 -1.465 4.355 0.055 1.00 0.00 H new ATOM 0 HA SER A 16 1.250 3.954 -0.588 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.655 3.012 -1.850 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.141 4.621 -2.347 1.00 0.00 H new ATOM 0 HG SER A 16 0.149 3.558 -3.954 1.00 0.00 H new ATOM 218 N ASN A 17 0.165 6.995 -0.696 1.00 0.00 N ATOM 219 CA ASN A 17 0.528 8.390 -0.902 1.00 0.00 C ATOM 220 C ASN A 17 1.682 8.772 0.016 1.00 0.00 C ATOM 221 O ASN A 17 2.631 9.432 -0.403 1.00 0.00 O ATOM 222 CB ASN A 17 -0.676 9.300 -0.644 1.00 0.00 C ATOM 223 CG ASN A 17 -0.437 10.728 -1.096 1.00 0.00 C ATOM 224 OD1 ASN A 17 0.691 11.219 -1.075 1.00 0.00 O ATOM 225 ND2 ASN A 17 -1.503 11.403 -1.512 1.00 0.00 N ATOM 0 H ASN A 17 -0.705 6.859 -0.181 1.00 0.00 H new ATOM 0 HA ASN A 17 0.843 8.518 -1.937 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.547 8.900 -1.163 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.909 9.294 0.421 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.404 12.367 -1.830 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.420 10.957 -1.513 1.00 0.00 H new ATOM 232 N VAL A 18 1.591 8.353 1.274 1.00 0.00 N ATOM 233 CA VAL A 18 2.633 8.642 2.249 1.00 0.00 C ATOM 234 C VAL A 18 3.839 7.737 2.024 1.00 0.00 C ATOM 235 O VAL A 18 4.974 8.109 2.326 1.00 0.00 O ATOM 236 CB VAL A 18 2.126 8.484 3.702 1.00 0.00 C ATOM 237 CG1 VAL A 18 0.718 9.042 3.840 1.00 0.00 C ATOM 238 CG2 VAL A 18 2.167 7.028 4.149 1.00 0.00 C ATOM 0 H VAL A 18 0.807 7.813 1.641 1.00 0.00 H new ATOM 0 HA VAL A 18 2.926 9.682 2.107 1.00 0.00 H new ATOM 0 HB VAL A 18 2.793 9.052 4.350 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.378 8.922 4.869 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.719 10.100 3.579 1.00 0.00 H new ATOM 0 HG13 VAL A 18 0.046 8.504 3.171 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.804 6.952 5.174 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.534 6.429 3.495 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.192 6.661 4.098 1.00 0.00 H new ATOM 248 N GLN A 19 3.581 6.545 1.490 1.00 0.00 N ATOM 249 CA GLN A 19 4.639 5.578 1.231 1.00 0.00 C ATOM 250 C GLN A 19 5.525 6.040 0.083 1.00 0.00 C ATOM 251 O GLN A 19 6.731 5.793 0.077 1.00 0.00 O ATOM 252 CB GLN A 19 4.041 4.212 0.903 1.00 0.00 C ATOM 253 CG GLN A 19 5.039 3.080 1.014 1.00 0.00 C ATOM 254 CD GLN A 19 4.649 1.873 0.184 1.00 0.00 C ATOM 255 OE1 GLN A 19 5.019 1.764 -0.986 1.00 0.00 O ATOM 256 NE2 GLN A 19 3.898 0.957 0.785 1.00 0.00 N ATOM 0 H GLN A 19 2.647 6.228 1.229 1.00 0.00 H new ATOM 0 HA GLN A 19 5.248 5.495 2.131 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.205 4.018 1.575 1.00 0.00 H new ATOM 0 HB3 GLN A 19 3.637 4.233 -0.109 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.020 3.433 0.696 1.00 0.00 H new ATOM 0 HG3 GLN A 19 5.131 2.783 2.059 1.00 0.00 H new ATOM 0 HE21 GLN A 19 3.614 1.087 1.756 1.00 0.00 H new ATOM 0 HE22 GLN A 19 3.605 0.123 0.276 1.00 0.00 H new ATOM 265 N LYS A 20 4.915 6.707 -0.890 1.00 0.00 N ATOM 266 CA LYS A 20 5.646 7.208 -2.046 1.00 0.00 C ATOM 267 C LYS A 20 6.738 8.173 -1.597 1.00 0.00 C ATOM 268 O LYS A 20 7.824 8.217 -2.176 1.00 0.00 O ATOM 269 CB LYS A 20 4.683 7.894 -3.018 1.00 0.00 C ATOM 270 CG LYS A 20 4.502 9.383 -2.762 1.00 0.00 C ATOM 271 CD LYS A 20 3.206 9.904 -3.364 1.00 0.00 C ATOM 272 CE LYS A 20 3.238 9.865 -4.883 1.00 0.00 C ATOM 273 NZ LYS A 20 4.322 10.724 -5.438 1.00 0.00 N ATOM 0 H LYS A 20 3.916 6.913 -0.901 1.00 0.00 H new ATOM 0 HA LYS A 20 6.117 6.371 -2.561 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.048 7.752 -4.035 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.711 7.404 -2.957 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.506 9.571 -1.688 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.345 9.930 -3.184 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.370 9.306 -3.002 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.034 10.927 -3.029 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.382 8.837 -5.217 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.276 10.196 -5.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.150 10.889 -6.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.335 11.635 -4.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.239 10.248 -5.316 1.00 0.00 H new ATOM 287 N LYS A 21 6.434 8.949 -0.559 1.00 0.00 N ATOM 288 CA LYS A 21 7.380 9.905 -0.010 1.00 0.00 C ATOM 289 C LYS A 21 8.495 9.179 0.728 1.00 0.00 C ATOM 290 O LYS A 21 9.575 9.728 0.945 1.00 0.00 O ATOM 291 CB LYS A 21 6.663 10.875 0.929 1.00 0.00 C ATOM 292 CG LYS A 21 5.997 12.037 0.211 1.00 0.00 C ATOM 293 CD LYS A 21 5.375 13.014 1.194 1.00 0.00 C ATOM 294 CE LYS A 21 4.774 14.217 0.485 1.00 0.00 C ATOM 295 NZ LYS A 21 5.800 14.982 -0.277 1.00 0.00 N ATOM 0 H LYS A 21 5.533 8.930 -0.082 1.00 0.00 H new ATOM 0 HA LYS A 21 7.820 10.474 -0.829 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.909 10.329 1.495 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.381 11.267 1.650 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.732 12.556 -0.404 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.229 11.658 -0.463 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.601 12.507 1.771 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.132 13.350 1.902 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.990 13.883 -0.195 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.303 14.872 1.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.413 15.909 -0.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.643 15.118 0.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.061 14.454 -1.134 1.00 0.00 H new ATOM 309 N LEU A 22 8.218 7.937 1.116 1.00 0.00 N ATOM 310 CA LEU A 22 9.186 7.119 1.825 1.00 0.00 C ATOM 311 C LEU A 22 10.110 6.413 0.846 1.00 0.00 C ATOM 312 O LEU A 22 11.208 5.996 1.204 1.00 0.00 O ATOM 313 CB LEU A 22 8.466 6.098 2.700 1.00 0.00 C ATOM 314 CG LEU A 22 7.747 6.683 3.915 1.00 0.00 C ATOM 315 CD1 LEU A 22 7.079 5.580 4.718 1.00 0.00 C ATOM 316 CD2 LEU A 22 8.722 7.466 4.782 1.00 0.00 C ATOM 0 H LEU A 22 7.324 7.477 0.948 1.00 0.00 H new ATOM 0 HA LEU A 22 9.789 7.768 2.460 1.00 0.00 H new ATOM 0 HB2 LEU A 22 7.738 5.565 2.087 1.00 0.00 H new ATOM 0 HB3 LEU A 22 9.192 5.362 3.046 1.00 0.00 H new ATOM 0 HG LEU A 22 6.974 7.367 3.566 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.572 6.014 5.580 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.352 5.063 4.091 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.833 4.871 5.060 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.195 7.876 5.643 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.517 6.804 5.125 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.154 8.280 4.200 1.00 0.00 H new ATOM 328 N THR A 23 9.642 6.271 -0.386 1.00 0.00 N ATOM 329 CA THR A 23 10.426 5.635 -1.437 1.00 0.00 C ATOM 330 C THR A 23 11.617 6.509 -1.807 1.00 0.00 C ATOM 331 O THR A 23 12.733 6.019 -1.979 1.00 0.00 O ATOM 332 CB THR A 23 9.577 5.381 -2.695 1.00 0.00 C ATOM 333 OG1 THR A 23 8.421 4.604 -2.357 1.00 0.00 O ATOM 334 CG2 THR A 23 10.387 4.654 -3.759 1.00 0.00 C ATOM 0 H THR A 23 8.720 6.589 -0.684 1.00 0.00 H new ATOM 0 HA THR A 23 10.775 4.677 -1.052 1.00 0.00 H new ATOM 0 HB THR A 23 9.264 6.346 -3.095 1.00 0.00 H new ATOM 0 HG1 THR A 23 7.876 5.094 -1.706 1.00 0.00 H new ATOM 0 HG21 THR A 23 9.765 4.486 -4.638 1.00 0.00 H new ATOM 0 HG22 THR A 23 11.250 5.259 -4.036 1.00 0.00 H new ATOM 0 HG23 THR A 23 10.726 3.696 -3.366 1.00 0.00 H new ATOM 342 N ARG A 24 11.367 7.810 -1.933 1.00 0.00 N ATOM 343 CA ARG A 24 12.418 8.761 -2.262 1.00 0.00 C ATOM 344 C ARG A 24 13.493 8.716 -1.192 1.00 0.00 C ATOM 345 O ARG A 24 14.685 8.834 -1.476 1.00 0.00 O ATOM 346 CB ARG A 24 11.848 10.175 -2.379 1.00 0.00 C ATOM 347 CG ARG A 24 10.826 10.328 -3.494 1.00 0.00 C ATOM 348 CD ARG A 24 11.441 10.033 -4.854 1.00 0.00 C ATOM 349 NE ARG A 24 12.573 10.907 -5.145 1.00 0.00 N ATOM 350 CZ ARG A 24 13.498 10.636 -6.060 1.00 0.00 C ATOM 351 NH1 ARG A 24 13.424 9.519 -6.772 1.00 0.00 N ATOM 352 NH2 ARG A 24 14.500 11.481 -6.264 1.00 0.00 N ATOM 0 H ARG A 24 10.444 8.227 -1.812 1.00 0.00 H new ATOM 0 HA ARG A 24 12.853 8.489 -3.224 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.384 10.450 -1.432 1.00 0.00 H new ATOM 0 HB3 ARG A 24 12.666 10.875 -2.549 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.989 9.653 -3.317 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.425 11.342 -3.486 1.00 0.00 H new ATOM 0 HD2 ARG A 24 11.768 8.994 -4.886 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.683 10.152 -5.628 1.00 0.00 H new ATOM 0 HE ARG A 24 12.659 11.775 -4.616 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.656 8.866 -6.618 1.00 0.00 H new ATOM 0 HH12 ARG A 24 14.135 9.313 -7.474 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.562 12.340 -5.718 1.00 0.00 H new ATOM 0 HH22 ARG A 24 15.209 11.271 -6.967 1.00 0.00 H new ATOM 366 N ALA A 25 13.048 8.541 0.043 1.00 0.00 N ATOM 367 CA ALA A 25 13.950 8.443 1.177 1.00 0.00 C ATOM 368 C ALA A 25 14.595 7.067 1.184 1.00 0.00 C ATOM 369 O ALA A 25 15.749 6.903 1.581 1.00 0.00 O ATOM 370 CB ALA A 25 13.202 8.693 2.479 1.00 0.00 C ATOM 0 H ALA A 25 12.060 8.464 0.285 1.00 0.00 H new ATOM 0 HA ALA A 25 14.726 9.203 1.088 1.00 0.00 H new ATOM 0 HB1 ALA A 25 13.895 8.615 3.317 1.00 0.00 H new ATOM 0 HB2 ALA A 25 12.764 9.691 2.461 1.00 0.00 H new ATOM 0 HB3 ALA A 25 12.411 7.952 2.592 1.00 0.00 H new ATOM 376 N GLN A 26 13.822 6.083 0.736 1.00 0.00 N ATOM 377 CA GLN A 26 14.276 4.707 0.659 1.00 0.00 C ATOM 378 C GLN A 26 15.535 4.608 -0.196 1.00 0.00 C ATOM 379 O GLN A 26 16.434 3.821 0.091 1.00 0.00 O ATOM 380 CB GLN A 26 13.170 3.833 0.064 1.00 0.00 C ATOM 381 CG GLN A 26 13.302 2.364 0.414 1.00 0.00 C ATOM 382 CD GLN A 26 12.197 1.520 -0.190 1.00 0.00 C ATOM 383 OE1 GLN A 26 11.076 1.990 -0.386 1.00 0.00 O ATOM 384 NE2 GLN A 26 12.508 0.263 -0.487 1.00 0.00 N ATOM 0 H GLN A 26 12.863 6.222 0.417 1.00 0.00 H new ATOM 0 HA GLN A 26 14.512 4.357 1.664 1.00 0.00 H new ATOM 0 HB2 GLN A 26 12.204 4.196 0.415 1.00 0.00 H new ATOM 0 HB3 GLN A 26 13.177 3.941 -1.021 1.00 0.00 H new ATOM 0 HG2 GLN A 26 14.267 1.996 0.065 1.00 0.00 H new ATOM 0 HG3 GLN A 26 13.290 2.250 1.498 1.00 0.00 H new ATOM 0 HE21 GLN A 26 13.450 -0.085 -0.308 1.00 0.00 H new ATOM 0 HE22 GLN A 26 11.805 -0.354 -0.894 1.00 0.00 H new ATOM 393 N GLU A 27 15.589 5.417 -1.250 1.00 0.00 N ATOM 394 CA GLU A 27 16.738 5.422 -2.148 1.00 0.00 C ATOM 395 C GLU A 27 17.967 6.002 -1.459 1.00 0.00 C ATOM 396 O GLU A 27 19.090 5.554 -1.686 1.00 0.00 O ATOM 397 CB GLU A 27 16.420 6.229 -3.408 1.00 0.00 C ATOM 398 CG GLU A 27 16.634 5.453 -4.694 1.00 0.00 C ATOM 399 CD GLU A 27 18.075 5.024 -4.885 1.00 0.00 C ATOM 400 OE1 GLU A 27 18.852 5.799 -5.481 1.00 0.00 O ATOM 401 OE2 GLU A 27 18.429 3.913 -4.436 1.00 0.00 O ATOM 0 H GLU A 27 14.852 6.076 -1.502 1.00 0.00 H new ATOM 0 HA GLU A 27 16.954 4.390 -2.427 1.00 0.00 H new ATOM 0 HB2 GLU A 27 15.384 6.564 -3.363 1.00 0.00 H new ATOM 0 HB3 GLU A 27 17.044 7.123 -3.424 1.00 0.00 H new ATOM 0 HG2 GLU A 27 15.994 4.571 -4.692 1.00 0.00 H new ATOM 0 HG3 GLU A 27 16.327 6.068 -5.540 1.00 0.00 H new ATOM 408 N LYS A 28 17.743 6.999 -0.614 1.00 0.00 N ATOM 409 CA LYS A 28 18.817 7.656 0.111 1.00 0.00 C ATOM 410 C LYS A 28 19.435 6.735 1.159 1.00 0.00 C ATOM 411 O LYS A 28 20.657 6.630 1.263 1.00 0.00 O ATOM 412 CB LYS A 28 18.274 8.914 0.781 1.00 0.00 C ATOM 413 CG LYS A 28 18.189 10.119 -0.142 1.00 0.00 C ATOM 414 CD LYS A 28 19.565 10.563 -0.615 1.00 0.00 C ATOM 415 CE LYS A 28 19.480 11.804 -1.490 1.00 0.00 C ATOM 416 NZ LYS A 28 18.963 12.979 -0.739 1.00 0.00 N ATOM 0 H LYS A 28 16.815 7.372 -0.414 1.00 0.00 H new ATOM 0 HA LYS A 28 19.600 7.918 -0.600 1.00 0.00 H new ATOM 0 HB2 LYS A 28 17.281 8.702 1.177 1.00 0.00 H new ATOM 0 HB3 LYS A 28 18.910 9.164 1.630 1.00 0.00 H new ATOM 0 HG2 LYS A 28 17.569 9.874 -1.004 1.00 0.00 H new ATOM 0 HG3 LYS A 28 17.700 10.942 0.378 1.00 0.00 H new ATOM 0 HD2 LYS A 28 20.199 10.768 0.248 1.00 0.00 H new ATOM 0 HD3 LYS A 28 20.037 9.755 -1.173 1.00 0.00 H new ATOM 0 HE2 LYS A 28 20.468 12.035 -1.889 1.00 0.00 H new ATOM 0 HE3 LYS A 28 18.830 11.603 -2.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 19.140 13.846 -1.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 17.940 12.870 -0.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 19.447 13.044 0.179 1.00 0.00 H new ATOM 430 N VAL A 29 18.583 6.074 1.936 1.00 0.00 N ATOM 431 CA VAL A 29 19.041 5.174 2.984 1.00 0.00 C ATOM 432 C VAL A 29 19.723 3.935 2.411 1.00 0.00 C ATOM 433 O VAL A 29 20.767 3.511 2.901 1.00 0.00 O ATOM 434 CB VAL A 29 17.874 4.739 3.890 1.00 0.00 C ATOM 435 CG1 VAL A 29 17.307 5.935 4.639 1.00 0.00 C ATOM 436 CG2 VAL A 29 16.787 4.043 3.084 1.00 0.00 C ATOM 0 H VAL A 29 17.569 6.146 1.858 1.00 0.00 H new ATOM 0 HA VAL A 29 19.770 5.729 3.575 1.00 0.00 H new ATOM 0 HB VAL A 29 18.258 4.026 4.619 1.00 0.00 H new ATOM 0 HG11 VAL A 29 16.483 5.609 5.274 1.00 0.00 H new ATOM 0 HG12 VAL A 29 18.087 6.381 5.256 1.00 0.00 H new ATOM 0 HG13 VAL A 29 16.944 6.673 3.924 1.00 0.00 H new ATOM 0 HG21 VAL A 29 15.975 3.746 3.748 1.00 0.00 H new ATOM 0 HG22 VAL A 29 16.404 4.725 2.325 1.00 0.00 H new ATOM 0 HG23 VAL A 29 17.202 3.158 2.601 1.00 0.00 H new ATOM 446 N LEU A 30 19.125 3.358 1.376 1.00 0.00 N ATOM 447 CA LEU A 30 19.669 2.163 0.736 1.00 0.00 C ATOM 448 C LEU A 30 21.084 2.396 0.206 1.00 0.00 C ATOM 449 O LEU A 30 21.876 1.459 0.101 1.00 0.00 O ATOM 450 CB LEU A 30 18.757 1.714 -0.407 1.00 0.00 C ATOM 451 CG LEU A 30 17.808 0.557 -0.075 1.00 0.00 C ATOM 452 CD1 LEU A 30 18.594 -0.702 0.255 1.00 0.00 C ATOM 453 CD2 LEU A 30 16.887 0.928 1.078 1.00 0.00 C ATOM 0 H LEU A 30 18.259 3.699 0.959 1.00 0.00 H new ATOM 0 HA LEU A 30 19.719 1.381 1.494 1.00 0.00 H new ATOM 0 HB2 LEU A 30 18.162 2.568 -0.731 1.00 0.00 H new ATOM 0 HB3 LEU A 30 19.380 1.420 -1.252 1.00 0.00 H new ATOM 0 HG LEU A 30 17.193 0.359 -0.953 1.00 0.00 H new ATOM 0 HD11 LEU A 30 17.903 -1.512 0.488 1.00 0.00 H new ATOM 0 HD12 LEU A 30 19.207 -0.983 -0.601 1.00 0.00 H new ATOM 0 HD13 LEU A 30 19.237 -0.515 1.115 1.00 0.00 H new ATOM 0 HD21 LEU A 30 16.222 0.092 1.296 1.00 0.00 H new ATOM 0 HD22 LEU A 30 17.484 1.157 1.961 1.00 0.00 H new ATOM 0 HD23 LEU A 30 16.294 1.801 0.804 1.00 0.00 H new ATOM 465 N GLN A 31 21.397 3.644 -0.127 1.00 0.00 N ATOM 466 CA GLN A 31 22.713 3.985 -0.662 1.00 0.00 C ATOM 467 C GLN A 31 23.768 4.089 0.433 1.00 0.00 C ATOM 468 O GLN A 31 24.960 3.921 0.173 1.00 0.00 O ATOM 469 CB GLN A 31 22.644 5.298 -1.446 1.00 0.00 C ATOM 470 CG GLN A 31 21.872 5.191 -2.753 1.00 0.00 C ATOM 471 CD GLN A 31 22.759 4.866 -3.942 1.00 0.00 C ATOM 472 OE1 GLN A 31 23.860 4.164 -3.696 1.00 0.00 O flip ATOM 473 NE2 GLN A 31 22.457 5.246 -5.073 1.00 0.00 N flip ATOM 0 H GLN A 31 20.760 4.435 -0.037 1.00 0.00 H new ATOM 0 HA GLN A 31 23.009 3.176 -1.330 1.00 0.00 H new ATOM 0 HB2 GLN A 31 22.179 6.060 -0.821 1.00 0.00 H new ATOM 0 HB3 GLN A 31 23.658 5.637 -1.660 1.00 0.00 H new ATOM 0 HG2 GLN A 31 21.108 4.420 -2.655 1.00 0.00 H new ATOM 0 HG3 GLN A 31 21.353 6.131 -2.940 1.00 0.00 H new ATOM 0 HE21 GLN A 31 21.602 5.783 -5.219 1.00 0.00 H new ATOM 0 HE22 GLN A 31 23.061 5.024 -5.864 1.00 0.00 H new ATOM 482 N LYS A 32 23.331 4.366 1.653 1.00 0.00 N ATOM 483 CA LYS A 32 24.250 4.503 2.778 1.00 0.00 C ATOM 484 C LYS A 32 24.210 3.286 3.699 1.00 0.00 C ATOM 485 O LYS A 32 25.111 3.087 4.515 1.00 0.00 O ATOM 486 CB LYS A 32 23.921 5.771 3.569 1.00 0.00 C ATOM 487 CG LYS A 32 22.468 5.855 4.019 1.00 0.00 C ATOM 488 CD LYS A 32 22.252 5.190 5.371 1.00 0.00 C ATOM 489 CE LYS A 32 22.912 5.975 6.494 1.00 0.00 C ATOM 490 NZ LYS A 32 22.635 5.378 7.830 1.00 0.00 N ATOM 0 H LYS A 32 22.348 4.500 1.891 1.00 0.00 H new ATOM 0 HA LYS A 32 25.260 4.575 2.373 1.00 0.00 H new ATOM 0 HB2 LYS A 32 24.567 5.819 4.446 1.00 0.00 H new ATOM 0 HB3 LYS A 32 24.152 6.641 2.955 1.00 0.00 H new ATOM 0 HG2 LYS A 32 22.166 6.901 4.077 1.00 0.00 H new ATOM 0 HG3 LYS A 32 21.830 5.379 3.275 1.00 0.00 H new ATOM 0 HD2 LYS A 32 21.183 5.102 5.567 1.00 0.00 H new ATOM 0 HD3 LYS A 32 22.656 4.178 5.348 1.00 0.00 H new ATOM 0 HE2 LYS A 32 23.989 6.009 6.328 1.00 0.00 H new ATOM 0 HE3 LYS A 32 22.554 7.004 6.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 23.103 5.943 8.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 21.609 5.369 8.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 22.999 4.404 7.857 1.00 0.00 H new ATOM 504 N LEU A 33 23.168 2.473 3.566 1.00 0.00 N ATOM 505 CA LEU A 33 23.020 1.283 4.395 1.00 0.00 C ATOM 506 C LEU A 33 23.750 0.095 3.779 1.00 0.00 C ATOM 507 O LEU A 33 24.296 -0.748 4.490 1.00 0.00 O ATOM 508 CB LEU A 33 21.537 0.947 4.580 1.00 0.00 C ATOM 509 CG LEU A 33 21.091 0.722 6.027 1.00 0.00 C ATOM 510 CD1 LEU A 33 21.925 -0.367 6.682 1.00 0.00 C ATOM 511 CD2 LEU A 33 21.177 2.017 6.821 1.00 0.00 C ATOM 0 H LEU A 33 22.415 2.616 2.893 1.00 0.00 H new ATOM 0 HA LEU A 33 23.463 1.491 5.369 1.00 0.00 H new ATOM 0 HB2 LEU A 33 20.943 1.756 4.156 1.00 0.00 H new ATOM 0 HB3 LEU A 33 21.310 0.050 4.004 1.00 0.00 H new ATOM 0 HG LEU A 33 20.051 0.395 6.018 1.00 0.00 H new ATOM 0 HD11 LEU A 33 21.592 -0.512 7.710 1.00 0.00 H new ATOM 0 HD12 LEU A 33 21.807 -1.298 6.128 1.00 0.00 H new ATOM 0 HD13 LEU A 33 22.975 -0.073 6.678 1.00 0.00 H new ATOM 0 HD21 LEU A 33 20.856 1.837 7.847 1.00 0.00 H new ATOM 0 HD22 LEU A 33 22.206 2.376 6.821 1.00 0.00 H new ATOM 0 HD23 LEU A 33 20.531 2.767 6.365 1.00 0.00 H new ATOM 523 N TYR A 34 23.756 0.037 2.451 1.00 0.00 N ATOM 524 CA TYR A 34 24.416 -1.045 1.734 1.00 0.00 C ATOM 525 C TYR A 34 25.557 -0.514 0.871 1.00 0.00 C ATOM 526 O TYR A 34 26.704 -0.479 1.365 1.00 0.00 O ATOM 527 CB TYR A 34 23.404 -1.791 0.864 1.00 0.00 C ATOM 528 CG TYR A 34 22.350 -2.531 1.658 1.00 0.00 C ATOM 529 CD1 TYR A 34 21.238 -1.868 2.163 1.00 0.00 C ATOM 530 CD2 TYR A 34 22.467 -3.893 1.901 1.00 0.00 C ATOM 531 CE1 TYR A 34 20.274 -2.542 2.888 1.00 0.00 C ATOM 532 CE2 TYR A 34 21.508 -4.574 2.625 1.00 0.00 C ATOM 533 CZ TYR A 34 20.413 -3.894 3.116 1.00 0.00 C ATOM 534 OH TYR A 34 19.455 -4.568 3.838 1.00 0.00 O ATOM 535 OXT TYR A 34 25.294 -0.139 -0.291 1.00 0.00 O ATOM 0 H TYR A 34 23.310 0.729 1.850 1.00 0.00 H new ATOM 0 HA TYR A 34 24.836 -1.734 2.467 1.00 0.00 H new ATOM 0 HB2 TYR A 34 22.913 -1.079 0.201 1.00 0.00 H new ATOM 0 HB3 TYR A 34 23.936 -2.502 0.231 1.00 0.00 H new ATOM 0 HD1 TYR A 34 21.125 -0.809 1.986 1.00 0.00 H new ATOM 0 HD2 TYR A 34 23.322 -4.429 1.517 1.00 0.00 H new ATOM 0 HE1 TYR A 34 19.416 -2.012 3.274 1.00 0.00 H new ATOM 0 HE2 TYR A 34 21.615 -5.633 2.806 1.00 0.00 H new ATOM 0 HH TYR A 34 19.703 -5.514 3.907 1.00 0.00 H new