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 36:sc= 0.0787 USER MOD Single : A 13 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0486) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -1.6 X(o=-1.6,f=-1.5) USER MOD Single : A 19 GLN :FLIP amide:sc= -0.113 F(o=-1.9!,f=-0.11) USER MOD Single : A 20 LYS NZ :NH3+ -149:sc= -0.18 (180deg=-1.28) USER MOD Single : A 21 LYS NZ :NH3+ 161:sc= -0.08 (180deg=-0.525) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc=-0.000766 K(o=-0.00077,f=-0.81) 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 -9.461 3.837 -2.254 1.00 0.00 N ATOM 126 CA THR A 10 -9.267 5.220 -1.837 1.00 0.00 C ATOM 127 C THR A 10 -8.819 5.299 -0.382 1.00 0.00 C ATOM 128 O THR A 10 -7.972 6.119 -0.025 1.00 0.00 O ATOM 129 CB THR A 10 -10.561 6.037 -2.006 1.00 0.00 C ATOM 130 OG1 THR A 10 -10.998 5.985 -3.370 1.00 0.00 O ATOM 131 CG2 THR A 10 -10.352 7.485 -1.592 1.00 0.00 C ATOM 0 HA THR A 10 -8.490 5.639 -2.476 1.00 0.00 H new ATOM 0 HB THR A 10 -11.323 5.600 -1.361 1.00 0.00 H new ATOM 0 HG1 THR A 10 -10.800 5.101 -3.744 1.00 0.00 H new ATOM 0 HG21 THR A 10 -11.282 8.038 -1.722 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.049 7.524 -0.546 1.00 0.00 H new ATOM 0 HG23 THR A 10 -9.574 7.932 -2.211 1.00 0.00 H new ATOM 139 N ALA A 11 -9.395 4.441 0.452 1.00 0.00 N ATOM 140 CA ALA A 11 -9.059 4.410 1.868 1.00 0.00 C ATOM 141 C ALA A 11 -7.600 4.037 2.062 1.00 0.00 C ATOM 142 O ALA A 11 -7.002 4.339 3.095 1.00 0.00 O ATOM 143 CB ALA A 11 -9.960 3.432 2.603 1.00 0.00 C ATOM 0 H ALA A 11 -10.098 3.757 0.170 1.00 0.00 H new ATOM 0 HA ALA A 11 -9.216 5.406 2.282 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -9.697 3.419 3.661 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -10.999 3.740 2.491 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -9.831 2.434 2.185 1.00 0.00 H new ATOM 149 N GLY A 12 -7.037 3.373 1.062 1.00 0.00 N ATOM 150 CA GLY A 12 -5.645 2.985 1.130 1.00 0.00 C ATOM 151 C GLY A 12 -4.803 3.794 0.178 1.00 0.00 C ATOM 152 O GLY A 12 -3.576 3.788 0.262 1.00 0.00 O ATOM 0 H GLY A 12 -7.519 3.097 0.207 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.277 3.119 2.147 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.549 1.925 0.893 1.00 0.00 H new ATOM 156 N LYS A 13 -5.470 4.486 -0.740 1.00 0.00 N ATOM 157 CA LYS A 13 -4.787 5.325 -1.701 1.00 0.00 C ATOM 158 C LYS A 13 -3.935 6.327 -0.946 1.00 0.00 C ATOM 159 O LYS A 13 -2.803 6.627 -1.327 1.00 0.00 O ATOM 160 CB LYS A 13 -5.801 6.052 -2.585 1.00 0.00 C ATOM 161 CG LYS A 13 -5.379 6.164 -4.038 1.00 0.00 C ATOM 162 CD LYS A 13 -3.926 6.586 -4.166 1.00 0.00 C ATOM 163 CE LYS A 13 -3.589 7.017 -5.584 1.00 0.00 C ATOM 164 NZ LYS A 13 -3.848 5.932 -6.569 1.00 0.00 N ATOM 0 H LYS A 13 -6.486 4.478 -0.834 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.155 4.712 -2.344 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.755 5.528 -2.533 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.965 7.053 -2.186 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.525 5.205 -4.535 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.015 6.888 -4.548 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.723 7.407 -3.478 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.280 5.758 -3.874 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.179 7.895 -5.847 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.541 7.311 -5.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.496 6.221 -7.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.359 5.065 -6.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.871 5.751 -6.625 1.00 0.00 H new ATOM 178 N ILE A 14 -4.505 6.833 0.139 1.00 0.00 N ATOM 179 CA ILE A 14 -3.828 7.780 1.000 1.00 0.00 C ATOM 180 C ILE A 14 -2.545 7.173 1.545 1.00 0.00 C ATOM 181 O ILE A 14 -1.526 7.849 1.671 1.00 0.00 O ATOM 182 CB ILE A 14 -4.723 8.166 2.183 1.00 0.00 C ATOM 183 CG1 ILE A 14 -5.420 6.916 2.732 1.00 0.00 C ATOM 184 CG2 ILE A 14 -5.742 9.217 1.766 1.00 0.00 C ATOM 185 CD1 ILE A 14 -6.014 7.103 4.109 1.00 0.00 C ATOM 0 H ILE A 14 -5.449 6.596 0.443 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.599 8.666 0.408 1.00 0.00 H new ATOM 0 HB ILE A 14 -4.105 8.597 2.970 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -6.211 6.620 2.043 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -4.702 6.096 2.764 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -6.367 9.477 2.620 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -5.222 10.108 1.412 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -6.367 8.820 0.966 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.489 6.176 4.429 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.225 7.368 4.813 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.757 7.900 4.080 1.00 0.00 H new ATOM 197 N ALA A 15 -2.612 5.885 1.869 1.00 0.00 N ATOM 198 CA ALA A 15 -1.461 5.172 2.405 1.00 0.00 C ATOM 199 C ALA A 15 -0.398 4.976 1.339 1.00 0.00 C ATOM 200 O ALA A 15 0.788 5.178 1.588 1.00 0.00 O ATOM 201 CB ALA A 15 -1.884 3.836 2.992 1.00 0.00 C ATOM 0 H ALA A 15 -3.452 5.315 1.769 1.00 0.00 H new ATOM 0 HA ALA A 15 -1.031 5.777 3.203 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.010 3.319 3.387 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.601 4.002 3.796 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.345 3.227 2.215 1.00 0.00 H new ATOM 207 N SER A 16 -0.823 4.568 0.152 1.00 0.00 N ATOM 208 CA SER A 16 0.103 4.375 -0.951 1.00 0.00 C ATOM 209 C SER A 16 0.800 5.693 -1.260 1.00 0.00 C ATOM 210 O SER A 16 1.895 5.717 -1.821 1.00 0.00 O ATOM 211 CB SER A 16 -0.636 3.865 -2.190 1.00 0.00 C ATOM 212 OG SER A 16 0.255 3.685 -3.277 1.00 0.00 O ATOM 0 H SER A 16 -1.798 4.366 -0.070 1.00 0.00 H new ATOM 0 HA SER A 16 0.846 3.629 -0.667 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.129 2.921 -1.960 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.417 4.573 -2.469 1.00 0.00 H new ATOM 0 HG SER A 16 -0.241 3.357 -4.056 1.00 0.00 H new ATOM 218 N ASN A 17 0.144 6.789 -0.884 1.00 0.00 N ATOM 219 CA ASN A 17 0.688 8.123 -1.100 1.00 0.00 C ATOM 220 C ASN A 17 1.808 8.409 -0.110 1.00 0.00 C ATOM 221 O ASN A 17 2.848 8.957 -0.475 1.00 0.00 O ATOM 222 CB ASN A 17 -0.411 9.181 -0.970 1.00 0.00 C ATOM 223 CG ASN A 17 -1.455 9.070 -2.064 1.00 0.00 C ATOM 224 OD1 ASN A 17 -1.160 8.638 -3.179 1.00 0.00 O ATOM 225 ND2 ASN A 17 -2.682 9.466 -1.751 1.00 0.00 N ATOM 0 H ASN A 17 -0.768 6.776 -0.427 1.00 0.00 H new ATOM 0 HA ASN A 17 1.094 8.165 -2.111 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.895 9.080 0.001 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.039 10.173 -1.001 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.426 9.419 -2.447 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.881 9.817 -0.814 1.00 0.00 H new ATOM 232 N VAL A 18 1.589 8.035 1.151 1.00 0.00 N ATOM 233 CA VAL A 18 2.586 8.256 2.189 1.00 0.00 C ATOM 234 C VAL A 18 3.733 7.264 2.048 1.00 0.00 C ATOM 235 O VAL A 18 4.875 7.567 2.390 1.00 0.00 O ATOM 236 CB VAL A 18 1.978 8.145 3.608 1.00 0.00 C ATOM 237 CG1 VAL A 18 0.691 8.947 3.703 1.00 0.00 C ATOM 238 CG2 VAL A 18 1.728 6.693 3.995 1.00 0.00 C ATOM 0 H VAL A 18 0.734 7.581 1.473 1.00 0.00 H new ATOM 0 HA VAL A 18 2.962 9.271 2.060 1.00 0.00 H new ATOM 0 HB VAL A 18 2.702 8.559 4.310 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.279 8.856 4.708 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.899 9.995 3.489 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.030 8.565 2.980 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.301 6.652 4.997 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.034 6.242 3.286 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.670 6.145 3.979 1.00 0.00 H new ATOM 248 N GLN A 19 3.419 6.074 1.540 1.00 0.00 N ATOM 249 CA GLN A 19 4.426 5.043 1.353 1.00 0.00 C ATOM 250 C GLN A 19 5.373 5.414 0.218 1.00 0.00 C ATOM 251 O GLN A 19 6.535 5.010 0.210 1.00 0.00 O ATOM 252 CB GLN A 19 3.770 3.693 1.073 1.00 0.00 C ATOM 253 CG GLN A 19 4.679 2.521 1.370 1.00 0.00 C ATOM 254 CD GLN A 19 4.222 1.232 0.711 1.00 0.00 C ATOM 255 OE1 GLN A 19 3.570 1.352 -0.442 1.00 0.00 O flip ATOM 256 NE2 GLN A 19 4.451 0.141 1.231 1.00 0.00 N flip ATOM 0 H GLN A 19 2.478 5.805 1.253 1.00 0.00 H new ATOM 0 HA GLN A 19 5.003 4.964 2.274 1.00 0.00 H new ATOM 0 HB2 GLN A 19 2.864 3.604 1.673 1.00 0.00 H new ATOM 0 HB3 GLN A 19 3.465 3.653 0.027 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.688 2.757 1.032 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.730 2.373 2.449 1.00 0.00 H new ATOM 0 HE21 GLN A 19 4.955 0.094 2.117 1.00 0.00 H new ATOM 0 HE22 GLN A 19 4.137 -0.717 0.776 1.00 0.00 H new ATOM 265 N LYS A 20 4.866 6.181 -0.744 1.00 0.00 N ATOM 266 CA LYS A 20 5.673 6.611 -1.874 1.00 0.00 C ATOM 267 C LYS A 20 6.771 7.552 -1.391 1.00 0.00 C ATOM 268 O LYS A 20 7.847 7.630 -1.986 1.00 0.00 O ATOM 269 CB LYS A 20 4.782 7.279 -2.930 1.00 0.00 C ATOM 270 CG LYS A 20 5.490 8.315 -3.786 1.00 0.00 C ATOM 271 CD LYS A 20 5.320 9.709 -3.210 1.00 0.00 C ATOM 272 CE LYS A 20 6.142 10.732 -3.975 1.00 0.00 C ATOM 273 NZ LYS A 20 5.879 12.121 -3.509 1.00 0.00 N ATOM 0 H LYS A 20 3.902 6.515 -0.760 1.00 0.00 H new ATOM 0 HA LYS A 20 6.148 5.746 -2.338 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.371 6.508 -3.581 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.940 7.755 -2.428 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.551 8.073 -3.853 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.092 8.286 -4.800 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.267 9.990 -3.240 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.620 9.710 -2.162 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.202 10.505 -3.859 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.915 10.657 -5.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.997 12.782 -4.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.907 12.187 -3.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.549 12.366 -2.752 1.00 0.00 H new ATOM 287 N LYS A 21 6.487 8.261 -0.303 1.00 0.00 N ATOM 288 CA LYS A 21 7.445 9.179 0.287 1.00 0.00 C ATOM 289 C LYS A 21 8.575 8.397 0.943 1.00 0.00 C ATOM 290 O LYS A 21 9.693 8.892 1.086 1.00 0.00 O ATOM 291 CB LYS A 21 6.750 10.061 1.323 1.00 0.00 C ATOM 292 CG LYS A 21 5.805 11.089 0.722 1.00 0.00 C ATOM 293 CD LYS A 21 6.566 12.226 0.060 1.00 0.00 C ATOM 294 CE LYS A 21 5.627 13.323 -0.416 1.00 0.00 C ATOM 295 NZ LYS A 21 4.800 13.869 0.695 1.00 0.00 N ATOM 0 H LYS A 21 5.594 8.214 0.188 1.00 0.00 H new ATOM 0 HA LYS A 21 7.860 9.813 -0.496 1.00 0.00 H new ATOM 0 HB2 LYS A 21 6.191 9.426 2.010 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.507 10.579 1.912 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.160 10.606 -0.012 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.157 11.489 1.502 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.286 12.642 0.765 1.00 0.00 H new ATOM 0 HD3 LYS A 21 7.135 11.840 -0.786 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.208 14.128 -0.865 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.974 12.929 -1.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.422 14.799 0.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.012 13.220 0.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.387 13.970 1.547 1.00 0.00 H new ATOM 309 N LEU A 22 8.266 7.166 1.342 1.00 0.00 N ATOM 310 CA LEU A 22 9.241 6.296 1.984 1.00 0.00 C ATOM 311 C LEU A 22 10.266 5.788 0.982 1.00 0.00 C ATOM 312 O LEU A 22 11.419 5.550 1.331 1.00 0.00 O ATOM 313 CB LEU A 22 8.540 5.117 2.660 1.00 0.00 C ATOM 314 CG LEU A 22 8.156 5.344 4.120 1.00 0.00 C ATOM 315 CD1 LEU A 22 7.436 4.127 4.673 1.00 0.00 C ATOM 316 CD2 LEU A 22 9.393 5.657 4.949 1.00 0.00 C ATOM 0 H LEU A 22 7.342 6.749 1.230 1.00 0.00 H new ATOM 0 HA LEU A 22 9.764 6.880 2.741 1.00 0.00 H new ATOM 0 HB2 LEU A 22 7.638 4.878 2.096 1.00 0.00 H new ATOM 0 HB3 LEU A 22 9.192 4.245 2.603 1.00 0.00 H new ATOM 0 HG LEU A 22 7.480 6.197 4.174 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.169 4.304 5.715 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.532 3.944 4.093 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.090 3.257 4.609 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.104 5.817 5.988 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.091 4.822 4.891 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.871 6.557 4.563 1.00 0.00 H new ATOM 328 N THR A 23 9.830 5.613 -0.258 1.00 0.00 N ATOM 329 CA THR A 23 10.708 5.143 -1.324 1.00 0.00 C ATOM 330 C THR A 23 11.829 6.144 -1.583 1.00 0.00 C ATOM 331 O THR A 23 13.000 5.772 -1.644 1.00 0.00 O ATOM 332 CB THR A 23 9.929 4.916 -2.632 1.00 0.00 C ATOM 333 OG1 THR A 23 8.820 4.039 -2.397 1.00 0.00 O ATOM 334 CG2 THR A 23 10.832 4.322 -3.703 1.00 0.00 C ATOM 0 H THR A 23 8.870 5.790 -0.553 1.00 0.00 H new ATOM 0 HA THR A 23 11.133 4.195 -0.994 1.00 0.00 H new ATOM 0 HB THR A 23 9.561 5.881 -2.982 1.00 0.00 H new ATOM 0 HG1 THR A 23 8.329 3.901 -3.234 1.00 0.00 H new ATOM 0 HG21 THR A 23 10.260 4.170 -4.618 1.00 0.00 H new ATOM 0 HG22 THR A 23 11.659 5.004 -3.901 1.00 0.00 H new ATOM 0 HG23 THR A 23 11.225 3.366 -3.358 1.00 0.00 H new ATOM 342 N ARG A 24 11.459 7.413 -1.745 1.00 0.00 N ATOM 343 CA ARG A 24 12.436 8.469 -1.989 1.00 0.00 C ATOM 344 C ARG A 24 13.510 8.453 -0.914 1.00 0.00 C ATOM 345 O ARG A 24 14.695 8.641 -1.193 1.00 0.00 O ATOM 346 CB ARG A 24 11.752 9.837 -2.028 1.00 0.00 C ATOM 347 CG ARG A 24 10.856 10.041 -3.240 1.00 0.00 C ATOM 348 CD ARG A 24 11.665 10.113 -4.526 1.00 0.00 C ATOM 349 NE ARG A 24 10.823 10.371 -5.691 1.00 0.00 N ATOM 350 CZ ARG A 24 11.297 10.754 -6.873 1.00 0.00 C ATOM 351 NH1 ARG A 24 12.602 10.926 -7.046 1.00 0.00 N ATOM 352 NH2 ARG A 24 10.466 10.967 -7.885 1.00 0.00 N ATOM 0 H ARG A 24 10.491 7.733 -1.712 1.00 0.00 H new ATOM 0 HA ARG A 24 12.903 8.287 -2.957 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.157 9.961 -1.123 1.00 0.00 H new ATOM 0 HB3 ARG A 24 12.515 10.615 -2.017 1.00 0.00 H new ATOM 0 HG2 ARG A 24 10.139 9.223 -3.305 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.281 10.959 -3.119 1.00 0.00 H new ATOM 0 HD2 ARG A 24 12.414 10.900 -4.439 1.00 0.00 H new ATOM 0 HD3 ARG A 24 12.203 9.176 -4.668 1.00 0.00 H new ATOM 0 HE ARG A 24 9.815 10.251 -5.593 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.245 10.764 -6.271 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.962 11.220 -7.954 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.462 10.837 -7.757 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.831 11.261 -8.791 1.00 0.00 H new ATOM 366 N ALA A 25 13.080 8.228 0.317 1.00 0.00 N ATOM 367 CA ALA A 25 13.991 8.163 1.450 1.00 0.00 C ATOM 368 C ALA A 25 14.722 6.829 1.448 1.00 0.00 C ATOM 369 O ALA A 25 15.883 6.736 1.847 1.00 0.00 O ATOM 370 CB ALA A 25 13.236 8.359 2.756 1.00 0.00 C ATOM 0 H ALA A 25 12.099 8.086 0.559 1.00 0.00 H new ATOM 0 HA ALA A 25 14.723 8.966 1.360 1.00 0.00 H new ATOM 0 HB1 ALA A 25 13.934 8.307 3.591 1.00 0.00 H new ATOM 0 HB2 ALA A 25 12.748 9.334 2.751 1.00 0.00 H new ATOM 0 HB3 ALA A 25 12.484 7.577 2.863 1.00 0.00 H new ATOM 376 N GLN A 26 14.019 5.799 0.993 1.00 0.00 N ATOM 377 CA GLN A 26 14.563 4.455 0.919 1.00 0.00 C ATOM 378 C GLN A 26 15.757 4.407 -0.031 1.00 0.00 C ATOM 379 O GLN A 26 16.686 3.625 0.163 1.00 0.00 O ATOM 380 CB GLN A 26 13.465 3.483 0.464 1.00 0.00 C ATOM 381 CG GLN A 26 13.990 2.204 -0.162 1.00 0.00 C ATOM 382 CD GLN A 26 12.882 1.317 -0.695 1.00 0.00 C ATOM 383 OE1 GLN A 26 12.484 1.429 -1.854 1.00 0.00 O ATOM 384 NE2 GLN A 26 12.378 0.427 0.152 1.00 0.00 N ATOM 0 H GLN A 26 13.056 5.875 0.666 1.00 0.00 H new ATOM 0 HA GLN A 26 14.913 4.157 1.907 1.00 0.00 H new ATOM 0 HB2 GLN A 26 12.844 3.226 1.322 1.00 0.00 H new ATOM 0 HB3 GLN A 26 12.822 3.990 -0.255 1.00 0.00 H new ATOM 0 HG2 GLN A 26 14.672 2.455 -0.975 1.00 0.00 H new ATOM 0 HG3 GLN A 26 14.567 1.652 0.579 1.00 0.00 H new ATOM 0 HE21 GLN A 26 12.738 0.369 1.105 1.00 0.00 H new ATOM 0 HE22 GLN A 26 11.631 -0.198 -0.150 1.00 0.00 H new ATOM 393 N GLU A 27 15.726 5.253 -1.057 1.00 0.00 N ATOM 394 CA GLU A 27 16.807 5.308 -2.033 1.00 0.00 C ATOM 395 C GLU A 27 18.048 5.949 -1.429 1.00 0.00 C ATOM 396 O GLU A 27 19.173 5.558 -1.732 1.00 0.00 O ATOM 397 CB GLU A 27 16.363 6.091 -3.270 1.00 0.00 C ATOM 398 CG GLU A 27 16.461 5.296 -4.560 1.00 0.00 C ATOM 399 CD GLU A 27 17.879 4.852 -4.864 1.00 0.00 C ATOM 400 OE1 GLU A 27 18.270 3.757 -4.407 1.00 0.00 O ATOM 401 OE2 GLU A 27 18.598 5.601 -5.558 1.00 0.00 O ATOM 0 H GLU A 27 14.965 5.909 -1.233 1.00 0.00 H new ATOM 0 HA GLU A 27 17.054 4.288 -2.327 1.00 0.00 H new ATOM 0 HB2 GLU A 27 15.332 6.418 -3.132 1.00 0.00 H new ATOM 0 HB3 GLU A 27 16.973 6.990 -3.359 1.00 0.00 H new ATOM 0 HG2 GLU A 27 15.816 4.420 -4.493 1.00 0.00 H new ATOM 0 HG3 GLU A 27 16.089 5.903 -5.386 1.00 0.00 H new ATOM 408 N LYS A 28 17.830 6.936 -0.571 1.00 0.00 N ATOM 409 CA LYS A 28 18.915 7.642 0.085 1.00 0.00 C ATOM 410 C LYS A 28 19.653 6.734 1.062 1.00 0.00 C ATOM 411 O LYS A 28 20.878 6.613 1.013 1.00 0.00 O ATOM 412 CB LYS A 28 18.346 8.846 0.824 1.00 0.00 C ATOM 413 CG LYS A 28 17.975 10.011 -0.085 1.00 0.00 C ATOM 414 CD LYS A 28 19.181 10.556 -0.839 1.00 0.00 C ATOM 415 CE LYS A 28 20.190 11.197 0.099 1.00 0.00 C ATOM 416 NZ LYS A 28 21.355 11.760 -0.638 1.00 0.00 N ATOM 0 H LYS A 28 16.900 7.266 -0.313 1.00 0.00 H new ATOM 0 HA LYS A 28 19.629 7.969 -0.671 1.00 0.00 H new ATOM 0 HB2 LYS A 28 17.461 8.534 1.378 1.00 0.00 H new ATOM 0 HB3 LYS A 28 19.077 9.188 1.557 1.00 0.00 H new ATOM 0 HG2 LYS A 28 17.218 9.686 -0.799 1.00 0.00 H new ATOM 0 HG3 LYS A 28 17.530 10.808 0.511 1.00 0.00 H new ATOM 0 HD2 LYS A 28 19.660 9.748 -1.391 1.00 0.00 H new ATOM 0 HD3 LYS A 28 18.849 11.290 -1.573 1.00 0.00 H new ATOM 0 HE2 LYS A 28 19.704 11.989 0.669 1.00 0.00 H new ATOM 0 HE3 LYS A 28 20.539 10.456 0.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 22.020 12.188 0.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 21.835 11.000 -1.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 21.025 12.486 -1.306 1.00 0.00 H new ATOM 430 N VAL A 29 18.897 6.098 1.949 1.00 0.00 N ATOM 431 CA VAL A 29 19.464 5.205 2.947 1.00 0.00 C ATOM 432 C VAL A 29 20.156 4.006 2.306 1.00 0.00 C ATOM 433 O VAL A 29 21.195 3.553 2.775 1.00 0.00 O ATOM 434 CB VAL A 29 18.381 4.703 3.913 1.00 0.00 C ATOM 435 CG1 VAL A 29 17.863 5.849 4.769 1.00 0.00 C ATOM 436 CG2 VAL A 29 17.242 4.041 3.153 1.00 0.00 C ATOM 0 H VAL A 29 17.882 6.187 1.995 1.00 0.00 H new ATOM 0 HA VAL A 29 20.206 5.782 3.499 1.00 0.00 H new ATOM 0 HB VAL A 29 18.826 3.955 4.569 1.00 0.00 H new ATOM 0 HG11 VAL A 29 17.096 5.478 5.449 1.00 0.00 H new ATOM 0 HG12 VAL A 29 18.685 6.272 5.346 1.00 0.00 H new ATOM 0 HG13 VAL A 29 17.436 6.619 4.126 1.00 0.00 H new ATOM 0 HG21 VAL A 29 16.487 3.694 3.859 1.00 0.00 H new ATOM 0 HG22 VAL A 29 16.794 4.761 2.468 1.00 0.00 H new ATOM 0 HG23 VAL A 29 17.627 3.193 2.587 1.00 0.00 H new ATOM 446 N LEU A 30 19.562 3.489 1.243 1.00 0.00 N ATOM 447 CA LEU A 30 20.117 2.340 0.531 1.00 0.00 C ATOM 448 C LEU A 30 21.554 2.593 0.077 1.00 0.00 C ATOM 449 O LEU A 30 22.338 1.655 -0.069 1.00 0.00 O ATOM 450 CB LEU A 30 19.253 2.005 -0.687 1.00 0.00 C ATOM 451 CG LEU A 30 18.531 0.655 -0.634 1.00 0.00 C ATOM 452 CD1 LEU A 30 19.532 -0.487 -0.535 1.00 0.00 C ATOM 453 CD2 LEU A 30 17.554 0.613 0.532 1.00 0.00 C ATOM 0 H LEU A 30 18.691 3.846 0.849 1.00 0.00 H new ATOM 0 HA LEU A 30 20.122 1.500 1.225 1.00 0.00 H new ATOM 0 HB2 LEU A 30 18.508 2.791 -0.809 1.00 0.00 H new ATOM 0 HB3 LEU A 30 19.885 2.024 -1.575 1.00 0.00 H new ATOM 0 HG LEU A 30 17.966 0.535 -1.558 1.00 0.00 H new ATOM 0 HD11 LEU A 30 18.998 -1.437 -0.499 1.00 0.00 H new ATOM 0 HD12 LEU A 30 20.188 -0.473 -1.406 1.00 0.00 H new ATOM 0 HD13 LEU A 30 20.128 -0.371 0.370 1.00 0.00 H new ATOM 0 HD21 LEU A 30 17.052 -0.354 0.551 1.00 0.00 H new ATOM 0 HD22 LEU A 30 18.096 0.759 1.466 1.00 0.00 H new ATOM 0 HD23 LEU A 30 16.813 1.404 0.415 1.00 0.00 H new ATOM 465 N GLN A 31 21.895 3.860 -0.146 1.00 0.00 N ATOM 466 CA GLN A 31 23.235 4.217 -0.616 1.00 0.00 C ATOM 467 C GLN A 31 24.233 4.411 0.523 1.00 0.00 C ATOM 468 O GLN A 31 25.435 4.226 0.336 1.00 0.00 O ATOM 469 CB GLN A 31 23.170 5.482 -1.469 1.00 0.00 C ATOM 470 CG GLN A 31 22.217 5.368 -2.647 1.00 0.00 C ATOM 471 CD GLN A 31 22.285 6.566 -3.572 1.00 0.00 C ATOM 472 OE1 GLN A 31 23.333 7.198 -3.713 1.00 0.00 O ATOM 473 NE2 GLN A 31 21.164 6.887 -4.208 1.00 0.00 N ATOM 0 H GLN A 31 21.268 4.653 -0.011 1.00 0.00 H new ATOM 0 HA GLN A 31 23.593 3.379 -1.215 1.00 0.00 H new ATOM 0 HB2 GLN A 31 22.862 6.319 -0.842 1.00 0.00 H new ATOM 0 HB3 GLN A 31 24.169 5.713 -1.840 1.00 0.00 H new ATOM 0 HG2 GLN A 31 22.450 4.465 -3.211 1.00 0.00 H new ATOM 0 HG3 GLN A 31 21.198 5.258 -2.276 1.00 0.00 H new ATOM 0 HE21 GLN A 31 20.319 6.335 -4.061 1.00 0.00 H new ATOM 0 HE22 GLN A 31 21.149 7.685 -4.843 1.00 0.00 H new ATOM 482 N LYS A 32 23.742 4.782 1.695 1.00 0.00 N ATOM 483 CA LYS A 32 24.617 5.008 2.843 1.00 0.00 C ATOM 484 C LYS A 32 24.767 3.746 3.690 1.00 0.00 C ATOM 485 O LYS A 32 25.863 3.429 4.155 1.00 0.00 O ATOM 486 CB LYS A 32 24.097 6.168 3.697 1.00 0.00 C ATOM 487 CG LYS A 32 22.638 6.036 4.092 1.00 0.00 C ATOM 488 CD LYS A 32 22.483 5.501 5.506 1.00 0.00 C ATOM 489 CE LYS A 32 22.890 6.537 6.542 1.00 0.00 C ATOM 490 NZ LYS A 32 22.662 6.052 7.932 1.00 0.00 N ATOM 0 H LYS A 32 22.750 4.933 1.880 1.00 0.00 H new ATOM 0 HA LYS A 32 25.603 5.270 2.460 1.00 0.00 H new ATOM 0 HB2 LYS A 32 24.702 6.241 4.600 1.00 0.00 H new ATOM 0 HB3 LYS A 32 24.231 7.100 3.147 1.00 0.00 H new ATOM 0 HG2 LYS A 32 22.151 7.008 4.016 1.00 0.00 H new ATOM 0 HG3 LYS A 32 22.131 5.370 3.394 1.00 0.00 H new ATOM 0 HD2 LYS A 32 21.447 5.206 5.673 1.00 0.00 H new ATOM 0 HD3 LYS A 32 23.093 4.606 5.626 1.00 0.00 H new ATOM 0 HE2 LYS A 32 23.943 6.786 6.412 1.00 0.00 H new ATOM 0 HE3 LYS A 32 22.324 7.454 6.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 22.952 6.787 8.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 21.653 5.839 8.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 23.222 5.191 8.095 1.00 0.00 H new ATOM 504 N LEU A 33 23.667 3.029 3.887 1.00 0.00 N ATOM 505 CA LEU A 33 23.686 1.797 4.669 1.00 0.00 C ATOM 506 C LEU A 33 24.467 0.712 3.937 1.00 0.00 C ATOM 507 O LEU A 33 25.320 0.044 4.521 1.00 0.00 O ATOM 508 CB LEU A 33 22.259 1.315 4.944 1.00 0.00 C ATOM 509 CG LEU A 33 21.437 2.197 5.886 1.00 0.00 C ATOM 510 CD1 LEU A 33 20.022 1.657 6.025 1.00 0.00 C ATOM 511 CD2 LEU A 33 22.106 2.294 7.251 1.00 0.00 C ATOM 0 H LEU A 33 22.750 3.279 3.516 1.00 0.00 H new ATOM 0 HA LEU A 33 24.178 2.004 5.620 1.00 0.00 H new ATOM 0 HB2 LEU A 33 21.731 1.237 3.994 1.00 0.00 H new ATOM 0 HB3 LEU A 33 22.308 0.311 5.365 1.00 0.00 H new ATOM 0 HG LEU A 33 21.384 3.198 5.457 1.00 0.00 H new ATOM 0 HD11 LEU A 33 19.453 2.297 6.699 1.00 0.00 H new ATOM 0 HD12 LEU A 33 19.541 1.641 5.047 1.00 0.00 H new ATOM 0 HD13 LEU A 33 20.057 0.645 6.429 1.00 0.00 H new ATOM 0 HD21 LEU A 33 21.506 2.925 7.906 1.00 0.00 H new ATOM 0 HD22 LEU A 33 22.192 1.298 7.686 1.00 0.00 H new ATOM 0 HD23 LEU A 33 23.100 2.728 7.139 1.00 0.00 H new ATOM 523 N TYR A 34 24.164 0.543 2.655 1.00 0.00 N ATOM 524 CA TYR A 34 24.834 -0.458 1.833 1.00 0.00 C ATOM 525 C TYR A 34 25.850 0.195 0.902 1.00 0.00 C ATOM 526 O TYR A 34 25.456 0.605 -0.210 1.00 0.00 O ATOM 527 CB TYR A 34 23.809 -1.248 1.016 1.00 0.00 C ATOM 528 CG TYR A 34 22.888 -2.101 1.859 1.00 0.00 C ATOM 529 CD1 TYR A 34 21.722 -1.573 2.401 1.00 0.00 C ATOM 530 CD2 TYR A 34 23.184 -3.434 2.115 1.00 0.00 C ATOM 531 CE1 TYR A 34 20.879 -2.350 3.173 1.00 0.00 C ATOM 532 CE2 TYR A 34 22.346 -4.217 2.885 1.00 0.00 C ATOM 533 CZ TYR A 34 21.195 -3.670 3.411 1.00 0.00 C ATOM 534 OH TYR A 34 20.357 -4.446 4.179 1.00 0.00 O ATOM 535 OXT TYR A 34 27.032 0.293 1.294 1.00 0.00 O ATOM 0 H TYR A 34 23.457 1.088 2.161 1.00 0.00 H new ATOM 0 HA TYR A 34 25.363 -1.142 2.497 1.00 0.00 H new ATOM 0 HB2 TYR A 34 23.210 -0.551 0.430 1.00 0.00 H new ATOM 0 HB3 TYR A 34 24.336 -1.888 0.309 1.00 0.00 H new ATOM 0 HD1 TYR A 34 21.471 -0.539 2.216 1.00 0.00 H new ATOM 0 HD2 TYR A 34 24.085 -3.866 1.705 1.00 0.00 H new ATOM 0 HE1 TYR A 34 19.977 -1.925 3.588 1.00 0.00 H new ATOM 0 HE2 TYR A 34 22.591 -5.252 3.074 1.00 0.00 H new ATOM 0 HH TYR A 34 20.723 -5.352 4.249 1.00 0.00 H new