USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=10 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 34:sc= 0.0999 USER MOD Single : A 13 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0391) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN :FLIP amide:sc= 0 F(o=-0.63,f=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.216) USER MOD Single : A 21 LYS NZ :NH3+ 136:sc= -1.32 (180deg=-3.77!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 28 LYS NZ :NH3+ 161:sc= -0.0857 (180deg=-0.464) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 163:sc= -0.0829 (180deg=-0.408) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 125 N THR A 10 -8.887 2.897 -2.530 1.00 0.00 N ATOM 126 CA THR A 10 -8.875 4.351 -2.437 1.00 0.00 C ATOM 127 C THR A 10 -8.637 4.804 -1.000 1.00 0.00 C ATOM 128 O THR A 10 -7.941 5.791 -0.757 1.00 0.00 O ATOM 129 CB THR A 10 -10.198 4.956 -2.944 1.00 0.00 C ATOM 130 OG1 THR A 10 -10.452 4.525 -4.286 1.00 0.00 O ATOM 131 CG2 THR A 10 -10.153 6.477 -2.897 1.00 0.00 C ATOM 0 HA THR A 10 -8.059 4.705 -3.067 1.00 0.00 H new ATOM 0 HB THR A 10 -11.001 4.611 -2.292 1.00 0.00 H new ATOM 0 HG1 THR A 10 -10.116 3.612 -4.405 1.00 0.00 H new ATOM 0 HG21 THR A 10 -11.098 6.880 -3.260 1.00 0.00 H new ATOM 0 HG22 THR A 10 -9.989 6.805 -1.870 1.00 0.00 H new ATOM 0 HG23 THR A 10 -9.339 6.837 -3.527 1.00 0.00 H new ATOM 139 N ALA A 11 -9.218 4.075 -0.053 1.00 0.00 N ATOM 140 CA ALA A 11 -9.069 4.394 1.361 1.00 0.00 C ATOM 141 C ALA A 11 -7.630 4.190 1.794 1.00 0.00 C ATOM 142 O ALA A 11 -7.186 4.734 2.805 1.00 0.00 O ATOM 143 CB ALA A 11 -10.003 3.537 2.199 1.00 0.00 C ATOM 0 H ALA A 11 -9.798 3.257 -0.241 1.00 0.00 H new ATOM 0 HA ALA A 11 -9.334 5.440 1.513 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -9.879 3.787 3.253 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -11.034 3.724 1.900 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -9.766 2.484 2.046 1.00 0.00 H new ATOM 149 N GLY A 12 -6.910 3.390 1.021 1.00 0.00 N ATOM 150 CA GLY A 12 -5.520 3.133 1.313 1.00 0.00 C ATOM 151 C GLY A 12 -4.623 3.818 0.314 1.00 0.00 C ATOM 152 O GLY A 12 -3.415 3.922 0.520 1.00 0.00 O ATOM 0 H GLY A 12 -7.268 2.913 0.193 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.285 3.483 2.318 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.334 2.059 1.298 1.00 0.00 H new ATOM 156 N LYS A 13 -5.223 4.278 -0.782 1.00 0.00 N ATOM 157 CA LYS A 13 -4.492 4.982 -1.813 1.00 0.00 C ATOM 158 C LYS A 13 -3.788 6.170 -1.184 1.00 0.00 C ATOM 159 O LYS A 13 -2.636 6.473 -1.497 1.00 0.00 O ATOM 160 CB LYS A 13 -5.452 5.451 -2.907 1.00 0.00 C ATOM 161 CG LYS A 13 -4.865 5.386 -4.304 1.00 0.00 C ATOM 162 CD LYS A 13 -3.473 5.991 -4.347 1.00 0.00 C ATOM 163 CE LYS A 13 -3.002 6.229 -5.773 1.00 0.00 C ATOM 164 NZ LYS A 13 -2.997 4.975 -6.576 1.00 0.00 N ATOM 0 H LYS A 13 -6.219 4.171 -0.972 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.756 4.318 -2.266 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.354 4.840 -2.873 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.754 6.477 -2.697 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.823 4.348 -4.635 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.516 5.916 -4.999 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.470 6.935 -3.802 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.773 5.327 -3.839 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.651 6.963 -6.251 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.998 6.653 -5.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.529 5.149 -7.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.483 4.234 -6.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.976 4.666 -6.743 1.00 0.00 H new ATOM 178 N ILE A 14 -4.507 6.836 -0.290 1.00 0.00 N ATOM 179 CA ILE A 14 -3.981 7.975 0.431 1.00 0.00 C ATOM 180 C ILE A 14 -2.712 7.584 1.169 1.00 0.00 C ATOM 181 O ILE A 14 -1.739 8.338 1.205 1.00 0.00 O ATOM 182 CB ILE A 14 -5.006 8.483 1.456 1.00 0.00 C ATOM 183 CG1 ILE A 14 -5.687 7.294 2.143 1.00 0.00 C ATOM 184 CG2 ILE A 14 -6.033 9.384 0.783 1.00 0.00 C ATOM 185 CD1 ILE A 14 -6.454 7.669 3.390 1.00 0.00 C ATOM 0 H ILE A 14 -5.469 6.598 -0.048 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.765 8.762 -0.291 1.00 0.00 H new ATOM 0 HB ILE A 14 -4.489 9.073 2.213 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -6.369 6.820 1.437 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -4.930 6.553 2.402 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -6.751 9.734 1.524 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -5.528 10.239 0.334 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -6.556 8.824 0.008 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.908 6.776 3.820 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.774 8.116 4.115 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -7.234 8.386 3.135 1.00 0.00 H new ATOM 197 N ALA A 15 -2.736 6.395 1.761 1.00 0.00 N ATOM 198 CA ALA A 15 -1.587 5.889 2.499 1.00 0.00 C ATOM 199 C ALA A 15 -0.457 5.533 1.547 1.00 0.00 C ATOM 200 O ALA A 15 0.711 5.799 1.824 1.00 0.00 O ATOM 201 CB ALA A 15 -1.978 4.688 3.341 1.00 0.00 C ATOM 0 H ALA A 15 -3.538 5.765 1.744 1.00 0.00 H new ATOM 0 HA ALA A 15 -1.236 6.674 3.169 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.106 4.325 3.884 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.753 4.978 4.051 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.357 3.897 2.693 1.00 0.00 H new ATOM 207 N SER A 16 -0.813 4.919 0.427 1.00 0.00 N ATOM 208 CA SER A 16 0.168 4.548 -0.577 1.00 0.00 C ATOM 209 C SER A 16 0.781 5.810 -1.165 1.00 0.00 C ATOM 210 O SER A 16 1.875 5.785 -1.728 1.00 0.00 O ATOM 211 CB SER A 16 -0.484 3.712 -1.680 1.00 0.00 C ATOM 212 OG SER A 16 0.464 3.332 -2.661 1.00 0.00 O ATOM 0 H SER A 16 -1.774 4.668 0.193 1.00 0.00 H new ATOM 0 HA SER A 16 0.949 3.946 -0.112 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.938 2.822 -1.245 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.286 4.283 -2.147 1.00 0.00 H new ATOM 0 HG SER A 16 0.022 2.798 -3.353 1.00 0.00 H new ATOM 218 N ASN A 17 0.053 6.916 -1.026 1.00 0.00 N ATOM 219 CA ASN A 17 0.512 8.205 -1.527 1.00 0.00 C ATOM 220 C ASN A 17 1.609 8.756 -0.626 1.00 0.00 C ATOM 221 O ASN A 17 2.647 9.213 -1.102 1.00 0.00 O ATOM 222 CB ASN A 17 -0.652 9.195 -1.610 1.00 0.00 C ATOM 223 CG ASN A 17 -0.212 10.591 -2.020 1.00 0.00 C ATOM 224 OD1 ASN A 17 0.799 10.675 -2.878 1.00 0.00 O flip ATOM 225 ND2 ASN A 17 -0.782 11.586 -1.573 1.00 0.00 N flip ATOM 0 H ASN A 17 -0.859 6.943 -0.569 1.00 0.00 H new ATOM 0 HA ASN A 17 0.916 8.064 -2.529 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.386 8.826 -2.326 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.149 9.246 -0.641 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.555 11.479 -0.916 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.482 12.518 -1.860 1.00 0.00 H new ATOM 232 N VAL A 18 1.368 8.709 0.683 1.00 0.00 N ATOM 233 CA VAL A 18 2.341 9.193 1.652 1.00 0.00 C ATOM 234 C VAL A 18 3.528 8.242 1.710 1.00 0.00 C ATOM 235 O VAL A 18 4.653 8.649 2.000 1.00 0.00 O ATOM 236 CB VAL A 18 1.726 9.342 3.065 1.00 0.00 C ATOM 237 CG1 VAL A 18 0.362 10.009 2.987 1.00 0.00 C ATOM 238 CG2 VAL A 18 1.619 7.996 3.768 1.00 0.00 C ATOM 0 H VAL A 18 0.509 8.341 1.093 1.00 0.00 H new ATOM 0 HA VAL A 18 2.668 10.180 1.325 1.00 0.00 H new ATOM 0 HB VAL A 18 2.392 9.975 3.652 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.054 10.105 3.990 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.466 10.998 2.541 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.305 9.403 2.374 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.183 8.136 4.757 1.00 0.00 H new ATOM 0 HG22 VAL A 18 0.985 7.330 3.183 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.612 7.557 3.867 1.00 0.00 H new ATOM 248 N GLN A 19 3.261 6.970 1.430 1.00 0.00 N ATOM 249 CA GLN A 19 4.298 5.953 1.442 1.00 0.00 C ATOM 250 C GLN A 19 5.317 6.222 0.344 1.00 0.00 C ATOM 251 O GLN A 19 6.493 5.885 0.476 1.00 0.00 O ATOM 252 CB GLN A 19 3.684 4.569 1.254 1.00 0.00 C ATOM 253 CG GLN A 19 4.603 3.445 1.676 1.00 0.00 C ATOM 254 CD GLN A 19 4.219 2.114 1.060 1.00 0.00 C ATOM 255 OE1 GLN A 19 4.685 1.760 -0.023 1.00 0.00 O ATOM 256 NE2 GLN A 19 3.362 1.369 1.749 1.00 0.00 N ATOM 0 H GLN A 19 2.332 6.622 1.192 1.00 0.00 H new ATOM 0 HA GLN A 19 4.804 5.987 2.407 1.00 0.00 H new ATOM 0 HB2 GLN A 19 2.759 4.508 1.828 1.00 0.00 H new ATOM 0 HB3 GLN A 19 3.417 4.437 0.205 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.626 3.691 1.391 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.587 3.356 2.762 1.00 0.00 H new ATOM 0 HE21 GLN A 19 3.001 1.702 2.643 1.00 0.00 H new ATOM 0 HE22 GLN A 19 3.065 0.464 1.384 1.00 0.00 H new ATOM 265 N LYS A 20 4.855 6.832 -0.745 1.00 0.00 N ATOM 266 CA LYS A 20 5.727 7.159 -1.861 1.00 0.00 C ATOM 267 C LYS A 20 6.776 8.169 -1.415 1.00 0.00 C ATOM 268 O LYS A 20 7.913 8.155 -1.889 1.00 0.00 O ATOM 269 CB LYS A 20 4.895 7.698 -3.036 1.00 0.00 C ATOM 270 CG LYS A 20 5.625 8.699 -3.917 1.00 0.00 C ATOM 271 CD LYS A 20 5.388 10.124 -3.443 1.00 0.00 C ATOM 272 CE LYS A 20 6.103 11.133 -4.325 1.00 0.00 C ATOM 273 NZ LYS A 20 5.886 12.530 -3.860 1.00 0.00 N ATOM 0 H LYS A 20 3.882 7.108 -0.875 1.00 0.00 H new ATOM 0 HA LYS A 20 6.243 6.260 -2.199 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.572 6.858 -3.652 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.995 8.169 -2.642 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.693 8.483 -3.909 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.287 8.595 -4.948 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.319 10.334 -3.442 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.735 10.228 -2.415 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.171 10.915 -4.333 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.749 11.033 -5.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.166 13.193 -4.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.881 12.668 -3.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.460 12.706 -3.011 1.00 0.00 H new ATOM 287 N LYS A 21 6.381 9.045 -0.495 1.00 0.00 N ATOM 288 CA LYS A 21 7.278 10.050 0.042 1.00 0.00 C ATOM 289 C LYS A 21 8.320 9.393 0.940 1.00 0.00 C ATOM 290 O LYS A 21 9.374 9.965 1.215 1.00 0.00 O ATOM 291 CB LYS A 21 6.480 11.089 0.827 1.00 0.00 C ATOM 292 CG LYS A 21 5.508 11.884 -0.031 1.00 0.00 C ATOM 293 CD LYS A 21 4.973 13.104 0.705 1.00 0.00 C ATOM 294 CE LYS A 21 3.984 12.723 1.797 1.00 0.00 C ATOM 295 NZ LYS A 21 4.657 12.113 2.978 1.00 0.00 N ATOM 0 H LYS A 21 5.438 9.074 -0.107 1.00 0.00 H new ATOM 0 HA LYS A 21 7.791 10.548 -0.780 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.925 10.586 1.619 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.173 11.778 1.310 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.007 12.202 -0.947 1.00 0.00 H new ATOM 0 HG3 LYS A 21 4.677 11.244 -0.327 1.00 0.00 H new ATOM 0 HD2 LYS A 21 5.804 13.655 1.145 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.488 13.773 -0.006 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.434 13.610 2.112 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.254 12.021 1.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.259 12.515 3.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.506 11.084 2.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.677 12.313 2.938 1.00 0.00 H new ATOM 309 N LEU A 22 8.007 8.181 1.391 1.00 0.00 N ATOM 310 CA LEU A 22 8.905 7.420 2.251 1.00 0.00 C ATOM 311 C LEU A 22 9.963 6.713 1.414 1.00 0.00 C ATOM 312 O LEU A 22 11.069 6.447 1.882 1.00 0.00 O ATOM 313 CB LEU A 22 8.112 6.393 3.066 1.00 0.00 C ATOM 314 CG LEU A 22 8.439 6.345 4.560 1.00 0.00 C ATOM 315 CD1 LEU A 22 7.573 5.305 5.254 1.00 0.00 C ATOM 316 CD2 LEU A 22 9.914 6.044 4.781 1.00 0.00 C ATOM 0 H LEU A 22 7.132 7.704 1.173 1.00 0.00 H new ATOM 0 HA LEU A 22 9.399 8.110 2.935 1.00 0.00 H new ATOM 0 HB2 LEU A 22 7.049 6.606 2.951 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.287 5.404 2.641 1.00 0.00 H new ATOM 0 HG LEU A 22 8.225 7.323 4.991 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.815 5.280 6.316 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.522 5.564 5.127 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.761 4.325 4.816 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.123 6.015 5.850 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.159 5.079 4.337 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.518 6.822 4.314 1.00 0.00 H new ATOM 328 N THR A 23 9.605 6.410 0.169 1.00 0.00 N ATOM 329 CA THR A 23 10.506 5.738 -0.757 1.00 0.00 C ATOM 330 C THR A 23 11.712 6.610 -1.081 1.00 0.00 C ATOM 331 O THR A 23 12.846 6.131 -1.099 1.00 0.00 O ATOM 332 CB THR A 23 9.787 5.384 -2.068 1.00 0.00 C ATOM 333 OG1 THR A 23 8.562 4.695 -1.785 1.00 0.00 O ATOM 334 CG2 THR A 23 10.667 4.516 -2.954 1.00 0.00 C ATOM 0 H THR A 23 8.687 6.623 -0.223 1.00 0.00 H new ATOM 0 HA THR A 23 10.841 4.824 -0.268 1.00 0.00 H new ATOM 0 HB THR A 23 9.570 6.312 -2.597 1.00 0.00 H new ATOM 0 HG1 THR A 23 8.109 4.474 -2.626 1.00 0.00 H new ATOM 0 HG21 THR A 23 10.135 4.280 -3.875 1.00 0.00 H new ATOM 0 HG22 THR A 23 11.585 5.053 -3.193 1.00 0.00 H new ATOM 0 HG23 THR A 23 10.913 3.593 -2.430 1.00 0.00 H new ATOM 342 N ARG A 24 11.460 7.891 -1.348 1.00 0.00 N ATOM 343 CA ARG A 24 12.532 8.829 -1.662 1.00 0.00 C ATOM 344 C ARG A 24 13.597 8.773 -0.581 1.00 0.00 C ATOM 345 O ARG A 24 14.795 8.829 -0.860 1.00 0.00 O ATOM 346 CB ARG A 24 11.982 10.252 -1.790 1.00 0.00 C ATOM 347 CG ARG A 24 11.051 10.446 -2.976 1.00 0.00 C ATOM 348 CD ARG A 24 11.791 10.301 -4.298 1.00 0.00 C ATOM 349 NE ARG A 24 10.918 10.542 -5.443 1.00 0.00 N ATOM 350 CZ ARG A 24 11.334 10.515 -6.707 1.00 0.00 C ATOM 351 NH1 ARG A 24 12.604 10.250 -6.985 1.00 0.00 N ATOM 352 NH2 ARG A 24 10.479 10.748 -7.693 1.00 0.00 N ATOM 0 H ARG A 24 10.526 8.300 -1.353 1.00 0.00 H new ATOM 0 HA ARG A 24 12.976 8.547 -2.616 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.448 10.509 -0.875 1.00 0.00 H new ATOM 0 HB3 ARG A 24 12.817 10.948 -1.878 1.00 0.00 H new ATOM 0 HG2 ARG A 24 10.243 9.716 -2.928 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.592 11.433 -2.922 1.00 0.00 H new ATOM 0 HD2 ARG A 24 12.626 11.001 -4.325 1.00 0.00 H new ATOM 0 HD3 ARG A 24 12.213 9.299 -4.369 1.00 0.00 H new ATOM 0 HE ARG A 24 9.934 10.742 -5.264 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.264 10.066 -6.229 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.920 10.230 -7.954 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.501 10.948 -7.483 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.799 10.727 -8.661 1.00 0.00 H new ATOM 366 N ALA A 25 13.139 8.664 0.655 1.00 0.00 N ATOM 367 CA ALA A 25 14.032 8.572 1.801 1.00 0.00 C ATOM 368 C ALA A 25 14.610 7.166 1.889 1.00 0.00 C ATOM 369 O ALA A 25 15.758 6.971 2.288 1.00 0.00 O ATOM 370 CB ALA A 25 13.295 8.929 3.084 1.00 0.00 C ATOM 0 H ALA A 25 12.147 8.637 0.893 1.00 0.00 H new ATOM 0 HA ALA A 25 14.848 9.283 1.672 1.00 0.00 H new ATOM 0 HB1 ALA A 25 13.979 8.854 3.929 1.00 0.00 H new ATOM 0 HB2 ALA A 25 12.915 9.948 3.014 1.00 0.00 H new ATOM 0 HB3 ALA A 25 12.463 8.240 3.229 1.00 0.00 H new ATOM 376 N GLN A 26 13.789 6.191 1.508 1.00 0.00 N ATOM 377 CA GLN A 26 14.179 4.791 1.522 1.00 0.00 C ATOM 378 C GLN A 26 15.376 4.552 0.607 1.00 0.00 C ATOM 379 O GLN A 26 16.181 3.650 0.843 1.00 0.00 O ATOM 380 CB GLN A 26 13.002 3.923 1.073 1.00 0.00 C ATOM 381 CG GLN A 26 13.054 2.504 1.607 1.00 0.00 C ATOM 382 CD GLN A 26 11.866 1.672 1.163 1.00 0.00 C ATOM 383 OE1 GLN A 26 10.771 2.194 0.953 1.00 0.00 O ATOM 384 NE2 GLN A 26 12.076 0.368 1.018 1.00 0.00 N ATOM 0 H GLN A 26 12.836 6.353 1.182 1.00 0.00 H new ATOM 0 HA GLN A 26 14.464 4.522 2.539 1.00 0.00 H new ATOM 0 HB2 GLN A 26 12.072 4.390 1.398 1.00 0.00 H new ATOM 0 HB3 GLN A 26 12.980 3.892 -0.016 1.00 0.00 H new ATOM 0 HG2 GLN A 26 13.974 2.026 1.270 1.00 0.00 H new ATOM 0 HG3 GLN A 26 13.088 2.530 2.696 1.00 0.00 H new ATOM 0 HE21 GLN A 26 13.000 -0.023 1.203 1.00 0.00 H new ATOM 0 HE22 GLN A 26 11.314 -0.242 0.722 1.00 0.00 H new ATOM 393 N GLU A 27 15.481 5.360 -0.442 1.00 0.00 N ATOM 394 CA GLU A 27 16.579 5.236 -1.393 1.00 0.00 C ATOM 395 C GLU A 27 17.877 5.774 -0.803 1.00 0.00 C ATOM 396 O GLU A 27 18.952 5.229 -1.048 1.00 0.00 O ATOM 397 CB GLU A 27 16.246 5.981 -2.685 1.00 0.00 C ATOM 398 CG GLU A 27 16.236 5.088 -3.914 1.00 0.00 C ATOM 399 CD GLU A 27 16.013 5.864 -5.196 1.00 0.00 C ATOM 400 OE1 GLU A 27 17.001 6.391 -5.751 1.00 0.00 O ATOM 401 OE2 GLU A 27 14.851 5.948 -5.645 1.00 0.00 O ATOM 0 H GLU A 27 14.820 6.107 -0.655 1.00 0.00 H new ATOM 0 HA GLU A 27 16.715 4.178 -1.615 1.00 0.00 H new ATOM 0 HB2 GLU A 27 15.269 6.454 -2.581 1.00 0.00 H new ATOM 0 HB3 GLU A 27 16.973 6.780 -2.832 1.00 0.00 H new ATOM 0 HG2 GLU A 27 17.184 4.553 -3.978 1.00 0.00 H new ATOM 0 HG3 GLU A 27 15.453 4.338 -3.807 1.00 0.00 H new ATOM 408 N LYS A 28 17.766 6.841 -0.020 1.00 0.00 N ATOM 409 CA LYS A 28 18.922 7.462 0.604 1.00 0.00 C ATOM 410 C LYS A 28 19.698 6.460 1.453 1.00 0.00 C ATOM 411 O LYS A 28 20.902 6.277 1.273 1.00 0.00 O ATOM 412 CB LYS A 28 18.461 8.632 1.470 1.00 0.00 C ATOM 413 CG LYS A 28 18.136 9.892 0.683 1.00 0.00 C ATOM 414 CD LYS A 28 19.375 10.475 0.023 1.00 0.00 C ATOM 415 CE LYS A 28 19.077 11.811 -0.638 1.00 0.00 C ATOM 416 NZ LYS A 28 18.592 12.821 0.343 1.00 0.00 N ATOM 0 H LYS A 28 16.879 7.295 0.197 1.00 0.00 H new ATOM 0 HA LYS A 28 19.588 7.821 -0.181 1.00 0.00 H new ATOM 0 HB2 LYS A 28 17.578 8.329 2.032 1.00 0.00 H new ATOM 0 HB3 LYS A 28 19.239 8.861 2.198 1.00 0.00 H new ATOM 0 HG2 LYS A 28 17.391 9.664 -0.079 1.00 0.00 H new ATOM 0 HG3 LYS A 28 17.695 10.634 1.349 1.00 0.00 H new ATOM 0 HD2 LYS A 28 20.159 10.604 0.769 1.00 0.00 H new ATOM 0 HD3 LYS A 28 19.755 9.776 -0.722 1.00 0.00 H new ATOM 0 HE2 LYS A 28 19.978 12.183 -1.127 1.00 0.00 H new ATOM 0 HE3 LYS A 28 18.327 11.671 -1.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 18.705 13.775 -0.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 17.587 12.649 0.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 19.144 12.745 1.221 1.00 0.00 H new ATOM 430 N VAL A 29 18.995 5.815 2.376 1.00 0.00 N ATOM 431 CA VAL A 29 19.601 4.836 3.266 1.00 0.00 C ATOM 432 C VAL A 29 20.191 3.657 2.497 1.00 0.00 C ATOM 433 O VAL A 29 21.264 3.160 2.830 1.00 0.00 O ATOM 434 CB VAL A 29 18.569 4.309 4.276 1.00 0.00 C ATOM 435 CG1 VAL A 29 18.114 5.429 5.199 1.00 0.00 C ATOM 436 CG2 VAL A 29 17.379 3.687 3.559 1.00 0.00 C ATOM 0 H VAL A 29 17.996 5.955 2.527 1.00 0.00 H new ATOM 0 HA VAL A 29 20.408 5.345 3.793 1.00 0.00 H new ATOM 0 HB VAL A 29 19.042 3.534 4.879 1.00 0.00 H new ATOM 0 HG11 VAL A 29 17.383 5.041 5.909 1.00 0.00 H new ATOM 0 HG12 VAL A 29 18.973 5.825 5.742 1.00 0.00 H new ATOM 0 HG13 VAL A 29 17.660 6.225 4.609 1.00 0.00 H new ATOM 0 HG21 VAL A 29 16.662 3.321 4.294 1.00 0.00 H new ATOM 0 HG22 VAL A 29 16.902 4.437 2.928 1.00 0.00 H new ATOM 0 HG23 VAL A 29 17.720 2.857 2.940 1.00 0.00 H new ATOM 446 N LEU A 30 19.476 3.216 1.474 1.00 0.00 N ATOM 447 CA LEU A 30 19.909 2.090 0.651 1.00 0.00 C ATOM 448 C LEU A 30 21.276 2.326 0.013 1.00 0.00 C ATOM 449 O LEU A 30 22.009 1.375 -0.262 1.00 0.00 O ATOM 450 CB LEU A 30 18.879 1.818 -0.443 1.00 0.00 C ATOM 451 CG LEU A 30 17.873 0.707 -0.132 1.00 0.00 C ATOM 452 CD1 LEU A 30 16.804 0.640 -1.212 1.00 0.00 C ATOM 453 CD2 LEU A 30 18.582 -0.634 0.000 1.00 0.00 C ATOM 0 H LEU A 30 18.585 3.623 1.189 1.00 0.00 H new ATOM 0 HA LEU A 30 19.997 1.226 1.310 1.00 0.00 H new ATOM 0 HB2 LEU A 30 18.330 2.739 -0.639 1.00 0.00 H new ATOM 0 HB3 LEU A 30 19.407 1.561 -1.361 1.00 0.00 H new ATOM 0 HG LEU A 30 17.390 0.936 0.818 1.00 0.00 H new ATOM 0 HD11 LEU A 30 16.097 -0.155 -0.975 1.00 0.00 H new ATOM 0 HD12 LEU A 30 16.276 1.592 -1.261 1.00 0.00 H new ATOM 0 HD13 LEU A 30 17.272 0.435 -2.175 1.00 0.00 H new ATOM 0 HD21 LEU A 30 17.851 -1.412 0.221 1.00 0.00 H new ATOM 0 HD22 LEU A 30 19.091 -0.870 -0.934 1.00 0.00 H new ATOM 0 HD23 LEU A 30 19.312 -0.582 0.808 1.00 0.00 H new ATOM 465 N GLN A 31 21.620 3.587 -0.222 1.00 0.00 N ATOM 466 CA GLN A 31 22.894 3.918 -0.856 1.00 0.00 C ATOM 467 C GLN A 31 24.034 4.012 0.153 1.00 0.00 C ATOM 468 O GLN A 31 25.199 3.834 -0.202 1.00 0.00 O ATOM 469 CB GLN A 31 22.776 5.223 -1.641 1.00 0.00 C ATOM 470 CG GLN A 31 21.657 5.210 -2.669 1.00 0.00 C ATOM 471 CD GLN A 31 21.819 6.288 -3.723 1.00 0.00 C ATOM 472 OE1 GLN A 31 21.339 7.409 -3.560 1.00 0.00 O ATOM 473 NE2 GLN A 31 22.496 5.950 -4.815 1.00 0.00 N ATOM 0 H GLN A 31 21.041 4.393 0.014 1.00 0.00 H new ATOM 0 HA GLN A 31 23.132 3.105 -1.542 1.00 0.00 H new ATOM 0 HB2 GLN A 31 22.609 6.044 -0.944 1.00 0.00 H new ATOM 0 HB3 GLN A 31 23.721 5.421 -2.146 1.00 0.00 H new ATOM 0 HG2 GLN A 31 21.626 4.235 -3.154 1.00 0.00 H new ATOM 0 HG3 GLN A 31 20.702 5.344 -2.162 1.00 0.00 H new ATOM 0 HE21 GLN A 31 22.877 5.008 -4.908 1.00 0.00 H new ATOM 0 HE22 GLN A 31 22.635 6.632 -5.560 1.00 0.00 H new ATOM 482 N LYS A 32 23.700 4.291 1.403 1.00 0.00 N ATOM 483 CA LYS A 32 24.713 4.413 2.449 1.00 0.00 C ATOM 484 C LYS A 32 24.863 3.112 3.231 1.00 0.00 C ATOM 485 O LYS A 32 25.889 2.877 3.871 1.00 0.00 O ATOM 486 CB LYS A 32 24.374 5.563 3.396 1.00 0.00 C ATOM 487 CG LYS A 32 22.962 5.509 3.964 1.00 0.00 C ATOM 488 CD LYS A 32 22.893 4.683 5.241 1.00 0.00 C ATOM 489 CE LYS A 32 23.632 5.358 6.387 1.00 0.00 C ATOM 490 NZ LYS A 32 23.066 6.700 6.700 1.00 0.00 N ATOM 0 H LYS A 32 22.742 4.437 1.721 1.00 0.00 H new ATOM 0 HA LYS A 32 25.665 4.627 1.963 1.00 0.00 H new ATOM 0 HB2 LYS A 32 25.086 5.561 4.221 1.00 0.00 H new ATOM 0 HB3 LYS A 32 24.504 6.506 2.865 1.00 0.00 H new ATOM 0 HG2 LYS A 32 22.614 6.522 4.168 1.00 0.00 H new ATOM 0 HG3 LYS A 32 22.288 5.084 3.220 1.00 0.00 H new ATOM 0 HD2 LYS A 32 21.850 4.530 5.520 1.00 0.00 H new ATOM 0 HD3 LYS A 32 23.323 3.698 5.061 1.00 0.00 H new ATOM 0 HE2 LYS A 32 23.580 4.727 7.274 1.00 0.00 H new ATOM 0 HE3 LYS A 32 24.686 5.460 6.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 23.387 7.001 7.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 23.388 7.387 5.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 22.027 6.650 6.688 1.00 0.00 H new ATOM 504 N LEU A 33 23.839 2.272 3.174 1.00 0.00 N ATOM 505 CA LEU A 33 23.858 0.992 3.872 1.00 0.00 C ATOM 506 C LEU A 33 24.556 -0.064 3.029 1.00 0.00 C ATOM 507 O LEU A 33 25.342 -0.864 3.536 1.00 0.00 O ATOM 508 CB LEU A 33 22.432 0.539 4.188 1.00 0.00 C ATOM 509 CG LEU A 33 21.730 1.315 5.306 1.00 0.00 C ATOM 510 CD1 LEU A 33 20.303 0.820 5.480 1.00 0.00 C ATOM 511 CD2 LEU A 33 22.502 1.190 6.612 1.00 0.00 C ATOM 0 H LEU A 33 22.982 2.454 2.651 1.00 0.00 H new ATOM 0 HA LEU A 33 24.407 1.119 4.805 1.00 0.00 H new ATOM 0 HB2 LEU A 33 21.833 0.620 3.281 1.00 0.00 H new ATOM 0 HB3 LEU A 33 22.456 -0.516 4.460 1.00 0.00 H new ATOM 0 HG LEU A 33 21.699 2.368 5.027 1.00 0.00 H new ATOM 0 HD11 LEU A 33 19.818 1.382 6.278 1.00 0.00 H new ATOM 0 HD12 LEU A 33 19.753 0.962 4.550 1.00 0.00 H new ATOM 0 HD13 LEU A 33 20.314 -0.239 5.737 1.00 0.00 H new ATOM 0 HD21 LEU A 33 21.987 1.748 7.394 1.00 0.00 H new ATOM 0 HD22 LEU A 33 22.566 0.140 6.898 1.00 0.00 H new ATOM 0 HD23 LEU A 33 23.507 1.592 6.481 1.00 0.00 H new ATOM 523 N TYR A 34 24.261 -0.051 1.736 1.00 0.00 N ATOM 524 CA TYR A 34 24.849 -1.003 0.803 1.00 0.00 C ATOM 525 C TYR A 34 25.803 -0.302 -0.158 1.00 0.00 C ATOM 526 O TYR A 34 25.335 0.175 -1.213 1.00 0.00 O ATOM 527 CB TYR A 34 23.750 -1.721 0.020 1.00 0.00 C ATOM 528 CG TYR A 34 22.831 -2.552 0.888 1.00 0.00 C ATOM 529 CD1 TYR A 34 23.116 -3.884 1.158 1.00 0.00 C ATOM 530 CD2 TYR A 34 21.680 -2.002 1.440 1.00 0.00 C ATOM 531 CE1 TYR A 34 22.279 -4.646 1.952 1.00 0.00 C ATOM 532 CE2 TYR A 34 20.839 -2.757 2.235 1.00 0.00 C ATOM 533 CZ TYR A 34 21.142 -4.078 2.488 1.00 0.00 C ATOM 534 OH TYR A 34 20.308 -4.833 3.280 1.00 0.00 O ATOM 535 OXT TYR A 34 27.012 -0.234 0.153 1.00 0.00 O ATOM 0 H TYR A 34 23.615 0.612 1.308 1.00 0.00 H new ATOM 0 HA TYR A 34 25.416 -1.737 1.376 1.00 0.00 H new ATOM 0 HB2 TYR A 34 23.157 -0.982 -0.518 1.00 0.00 H new ATOM 0 HB3 TYR A 34 24.211 -2.366 -0.728 1.00 0.00 H new ATOM 0 HD1 TYR A 34 24.006 -4.332 0.741 1.00 0.00 H new ATOM 0 HD2 TYR A 34 21.439 -0.968 1.244 1.00 0.00 H new ATOM 0 HE1 TYR A 34 22.514 -5.681 2.152 1.00 0.00 H new ATOM 0 HE2 TYR A 34 19.948 -2.314 2.656 1.00 0.00 H new ATOM 0 HH TYR A 34 19.554 -4.283 3.578 1.00 0.00 H new