USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 204 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 1 THR N :NH3+ -164:sc= -0.0533 (180deg=-0.36) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= -0.0824 X(o=-0.082,f=-0.2) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -2.078 27.542 5.174 1.00 0.00 N ATOM 2 CA THR A 1 -1.036 26.531 5.230 1.00 0.00 C ATOM 3 C THR A 1 -1.546 25.279 5.945 1.00 0.00 C ATOM 4 O THR A 1 -1.148 24.164 5.612 1.00 0.00 O ATOM 5 CB THR A 1 0.192 27.154 5.897 1.00 0.00 C ATOM 6 OG1 THR A 1 0.682 28.078 4.930 1.00 0.00 O ATOM 7 CG2 THR A 1 1.336 26.153 6.069 1.00 0.00 C ATOM 0 H1 THR A 1 -1.825 28.262 4.468 1.00 0.00 H new ATOM 0 H2 THR A 1 -2.979 27.097 4.907 1.00 0.00 H new ATOM 0 H3 THR A 1 -2.176 27.991 6.107 1.00 0.00 H new ATOM 0 HA THR A 1 -0.749 26.203 4.231 1.00 0.00 H new ATOM 0 HB THR A 1 -0.089 27.555 6.871 1.00 0.00 H new ATOM 0 HG1 THR A 1 1.478 28.528 5.282 1.00 0.00 H new ATOM 0 HG21 THR A 1 2.182 26.646 6.547 1.00 0.00 H new ATOM 0 HG22 THR A 1 1.002 25.322 6.690 1.00 0.00 H new ATOM 0 HG23 THR A 1 1.640 25.776 5.092 1.00 0.00 H new ATOM 15 N SER A 2 -2.420 25.505 6.916 1.00 0.00 N ATOM 16 CA SER A 2 -2.989 24.409 7.681 1.00 0.00 C ATOM 17 C SER A 2 -3.871 23.543 6.779 1.00 0.00 C ATOM 18 O SER A 2 -4.284 22.453 7.170 1.00 0.00 O ATOM 19 CB SER A 2 -3.797 24.929 8.872 1.00 0.00 C ATOM 20 OG SER A 2 -3.169 24.627 10.115 1.00 0.00 O ATOM 0 H SER A 2 -2.748 26.431 7.190 1.00 0.00 H new ATOM 0 HA SER A 2 -2.171 23.802 8.069 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.922 26.008 8.782 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.794 24.489 8.853 1.00 0.00 H new ATOM 0 HG SER A 2 -3.714 24.977 10.850 1.00 0.00 H new ATOM 26 N SER A 3 -4.133 24.062 5.588 1.00 0.00 N ATOM 27 CA SER A 3 -4.959 23.350 4.627 1.00 0.00 C ATOM 28 C SER A 3 -4.191 22.153 4.063 1.00 0.00 C ATOM 29 O SER A 3 -4.787 21.243 3.490 1.00 0.00 O ATOM 30 CB SER A 3 -5.407 24.275 3.494 1.00 0.00 C ATOM 31 OG SER A 3 -4.613 24.108 2.323 1.00 0.00 O ATOM 0 H SER A 3 -3.788 24.967 5.267 1.00 0.00 H new ATOM 0 HA SER A 3 -5.851 22.992 5.141 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.452 24.076 3.255 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.348 25.311 3.827 1.00 0.00 H new ATOM 0 HG SER A 3 -4.932 24.715 1.622 1.00 0.00 H new ATOM 37 N ILE A 4 -2.879 22.193 4.245 1.00 0.00 N ATOM 38 CA ILE A 4 -2.024 21.123 3.761 1.00 0.00 C ATOM 39 C ILE A 4 -2.023 19.978 4.776 1.00 0.00 C ATOM 40 O ILE A 4 -2.310 18.834 4.426 1.00 0.00 O ATOM 41 CB ILE A 4 -0.627 21.658 3.438 1.00 0.00 C ATOM 42 CG1 ILE A 4 -0.661 22.574 2.213 1.00 0.00 C ATOM 43 CG2 ILE A 4 0.373 20.513 3.269 1.00 0.00 C ATOM 44 CD1 ILE A 4 -1.128 21.812 0.971 1.00 0.00 C ATOM 0 H ILE A 4 -2.388 22.950 4.721 1.00 0.00 H new ATOM 0 HA ILE A 4 -2.411 20.720 2.825 1.00 0.00 H new ATOM 0 HB ILE A 4 -0.288 22.260 4.281 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -1.329 23.414 2.401 1.00 0.00 H new ATOM 0 HG13 ILE A 4 0.331 22.989 2.037 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.358 20.921 3.040 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.425 19.936 4.192 1.00 0.00 H new ATOM 0 HG23 ILE A 4 0.050 19.865 2.454 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -1.143 22.486 0.115 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -0.444 20.987 0.771 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -2.130 21.419 1.141 1.00 0.00 H new ATOM 56 N VAL A 5 -1.698 20.325 6.013 1.00 0.00 N ATOM 57 CA VAL A 5 -1.657 19.341 7.080 1.00 0.00 C ATOM 58 C VAL A 5 -2.864 18.409 6.956 1.00 0.00 C ATOM 59 O VAL A 5 -2.708 17.193 6.863 1.00 0.00 O ATOM 60 CB VAL A 5 -1.581 20.043 8.437 1.00 0.00 C ATOM 61 CG1 VAL A 5 -1.756 19.044 9.583 1.00 0.00 C ATOM 62 CG2 VAL A 5 -0.270 20.818 8.581 1.00 0.00 C ATOM 0 H VAL A 5 -1.461 21.275 6.300 1.00 0.00 H new ATOM 0 HA VAL A 5 -0.761 18.725 6.997 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.401 20.759 8.489 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -1.698 19.570 10.536 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.727 18.557 9.496 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.968 18.293 9.534 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -0.242 21.308 9.554 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.571 20.130 8.496 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.204 21.570 7.795 1.00 0.00 H new ATOM 72 N HIS A 6 -4.042 19.016 6.959 1.00 0.00 N ATOM 73 CA HIS A 6 -5.276 18.256 6.848 1.00 0.00 C ATOM 74 C HIS A 6 -5.112 17.165 5.788 1.00 0.00 C ATOM 75 O HIS A 6 -5.201 15.977 6.095 1.00 0.00 O ATOM 76 CB HIS A 6 -6.461 19.182 6.567 1.00 0.00 C ATOM 77 CG HIS A 6 -7.805 18.576 6.897 1.00 0.00 C ATOM 78 ND1 HIS A 6 -8.070 17.953 8.104 1.00 0.00 N ATOM 79 CD2 HIS A 6 -8.954 18.506 6.166 1.00 0.00 C ATOM 80 CE1 HIS A 6 -9.326 17.530 8.089 1.00 0.00 C ATOM 81 NE2 HIS A 6 -9.872 17.873 6.887 1.00 0.00 N ATOM 0 H HIS A 6 -4.168 20.025 7.037 1.00 0.00 H new ATOM 0 HA HIS A 6 -5.491 17.764 7.797 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -6.336 20.100 7.142 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -6.449 19.462 5.514 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -9.094 18.899 5.170 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -9.829 17.006 8.888 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -10.828 17.676 6.591 1.00 0.00 H new ATOM 90 N LEU A 7 -4.876 17.606 4.561 1.00 0.00 N ATOM 91 CA LEU A 7 -4.700 16.682 3.454 1.00 0.00 C ATOM 92 C LEU A 7 -3.662 15.625 3.838 1.00 0.00 C ATOM 93 O LEU A 7 -3.947 14.429 3.802 1.00 0.00 O ATOM 94 CB LEU A 7 -4.357 17.442 2.171 1.00 0.00 C ATOM 95 CG LEU A 7 -5.480 18.295 1.576 1.00 0.00 C ATOM 96 CD1 LEU A 7 -4.944 19.222 0.484 1.00 0.00 C ATOM 97 CD2 LEU A 7 -6.627 17.416 1.071 1.00 0.00 C ATOM 0 H LEU A 7 -4.803 18.592 4.309 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.631 16.155 3.246 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.504 18.090 2.373 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.038 16.720 1.419 1.00 0.00 H new ATOM 0 HG LEU A 7 -5.884 18.928 2.366 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -5.762 19.817 0.078 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -4.189 19.884 0.907 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -4.498 18.626 -0.313 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.412 18.047 0.653 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -6.256 16.740 0.300 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -7.031 16.834 1.899 1.00 0.00 H new ATOM 109 N CYS A 8 -2.481 16.105 4.197 1.00 0.00 N ATOM 110 CA CYS A 8 -1.400 15.216 4.587 1.00 0.00 C ATOM 111 C CYS A 8 -1.973 14.136 5.507 1.00 0.00 C ATOM 112 O CYS A 8 -1.825 12.945 5.239 1.00 0.00 O ATOM 113 CB CYS A 8 -0.251 15.980 5.251 1.00 0.00 C ATOM 114 SG CYS A 8 1.214 14.894 5.407 1.00 0.00 S ATOM 0 H CYS A 8 -2.249 17.098 4.226 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.974 14.747 3.700 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.000 16.861 4.660 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.559 16.333 6.235 1.00 0.00 H new ATOM 0 HG CYS A 8 2.184 15.552 5.970 1.00 0.00 H new ATOM 120 N ALA A 9 -2.617 14.592 6.572 1.00 0.00 N ATOM 121 CA ALA A 9 -3.214 13.679 7.532 1.00 0.00 C ATOM 122 C ALA A 9 -4.032 12.624 6.786 1.00 0.00 C ATOM 123 O ALA A 9 -3.680 11.445 6.788 1.00 0.00 O ATOM 124 CB ALA A 9 -4.058 14.472 8.532 1.00 0.00 C ATOM 0 H ALA A 9 -2.738 15.581 6.791 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.442 13.157 8.097 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.506 13.788 9.253 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.424 15.187 9.056 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.845 15.006 8.000 1.00 0.00 H new ATOM 130 N ILE A 10 -5.109 13.085 6.166 1.00 0.00 N ATOM 131 CA ILE A 10 -5.980 12.195 5.417 1.00 0.00 C ATOM 132 C ILE A 10 -5.129 11.274 4.540 1.00 0.00 C ATOM 133 O ILE A 10 -5.201 10.052 4.663 1.00 0.00 O ATOM 134 CB ILE A 10 -7.022 12.997 4.636 1.00 0.00 C ATOM 135 CG1 ILE A 10 -8.121 13.518 5.564 1.00 0.00 C ATOM 136 CG2 ILE A 10 -7.591 12.175 3.478 1.00 0.00 C ATOM 137 CD1 ILE A 10 -8.661 14.863 5.073 1.00 0.00 C ATOM 0 H ILE A 10 -5.398 14.063 6.167 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.546 11.557 6.095 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.529 13.867 4.202 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -8.933 12.793 5.615 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -7.727 13.627 6.575 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -8.330 12.768 2.939 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.785 11.896 2.800 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -8.065 11.275 3.869 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -9.441 15.211 5.750 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.851 15.592 5.046 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -9.076 14.745 4.072 1.00 0.00 H new ATOM 149 N SER A 11 -4.341 11.895 3.675 1.00 0.00 N ATOM 150 CA SER A 11 -3.477 11.147 2.778 1.00 0.00 C ATOM 151 C SER A 11 -2.711 10.078 3.560 1.00 0.00 C ATOM 152 O SER A 11 -2.807 8.891 3.252 1.00 0.00 O ATOM 153 CB SER A 11 -2.501 12.074 2.051 1.00 0.00 C ATOM 154 OG SER A 11 -1.379 11.367 1.531 1.00 0.00 O ATOM 0 H SER A 11 -4.283 12.909 3.576 1.00 0.00 H new ATOM 0 HA SER A 11 -4.102 10.662 2.028 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.020 12.580 1.237 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.156 12.847 2.738 1.00 0.00 H new ATOM 0 HG SER A 11 -0.781 11.994 1.073 1.00 0.00 H new ATOM 160 N LEU A 12 -1.968 10.537 4.556 1.00 0.00 N ATOM 161 CA LEU A 12 -1.186 9.635 5.384 1.00 0.00 C ATOM 162 C LEU A 12 -2.005 8.375 5.672 1.00 0.00 C ATOM 163 O LEU A 12 -1.672 7.292 5.194 1.00 0.00 O ATOM 164 CB LEU A 12 -0.698 10.353 6.644 1.00 0.00 C ATOM 165 CG LEU A 12 0.694 9.959 7.143 1.00 0.00 C ATOM 166 CD1 LEU A 12 0.732 8.487 7.556 1.00 0.00 C ATOM 167 CD2 LEU A 12 1.764 10.290 6.100 1.00 0.00 C ATOM 0 H LEU A 12 -1.891 11.522 4.808 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.286 9.317 4.857 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.703 11.426 6.452 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.415 10.169 7.444 1.00 0.00 H new ATOM 0 HG LEU A 12 0.918 10.548 8.032 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.732 8.233 7.907 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.012 8.315 8.356 1.00 0.00 H new ATOM 0 HD13 LEU A 12 0.478 7.862 6.700 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.744 10.000 6.479 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.556 9.745 5.179 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.756 11.361 5.897 1.00 0.00 H new ATOM 179 N ILE A 13 -3.060 8.559 6.452 1.00 0.00 N ATOM 180 CA ILE A 13 -3.929 7.451 6.810 1.00 0.00 C ATOM 181 C ILE A 13 -4.254 6.639 5.555 1.00 0.00 C ATOM 182 O ILE A 13 -3.837 5.488 5.430 1.00 0.00 O ATOM 183 CB ILE A 13 -5.167 7.958 7.552 1.00 0.00 C ATOM 184 CG1 ILE A 13 -4.775 8.679 8.843 1.00 0.00 C ATOM 185 CG2 ILE A 13 -6.157 6.821 7.808 1.00 0.00 C ATOM 186 CD1 ILE A 13 -5.620 9.938 9.047 1.00 0.00 C ATOM 0 H ILE A 13 -3.333 9.459 6.846 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.424 6.779 7.504 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.671 8.686 6.917 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -4.905 8.008 9.692 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.719 8.947 8.808 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -7.028 7.209 8.337 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -6.472 6.391 6.857 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -5.678 6.051 8.413 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.321 10.431 9.972 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.469 10.617 8.208 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.673 9.664 9.107 1.00 0.00 H new ATOM 198 N ARG A 14 -4.996 7.269 4.656 1.00 0.00 N ATOM 199 CA ARG A 14 -5.382 6.619 3.415 1.00 0.00 C ATOM 200 C ARG A 14 -4.197 5.851 2.827 1.00 0.00 C ATOM 201 O ARG A 14 -4.376 4.797 2.219 1.00 0.00 O ATOM 202 CB ARG A 14 -5.878 7.640 2.390 1.00 0.00 C ATOM 203 CG ARG A 14 -7.214 7.205 1.785 1.00 0.00 C ATOM 204 CD ARG A 14 -8.363 8.066 2.314 1.00 0.00 C ATOM 205 NE ARG A 14 -9.656 7.387 2.074 1.00 0.00 N ATOM 206 CZ ARG A 14 -10.842 8.012 2.065 1.00 0.00 C ATOM 207 NH1 ARG A 14 -10.905 9.332 2.284 1.00 0.00 N ATOM 208 NH2 ARG A 14 -11.964 7.316 1.839 1.00 0.00 N ATOM 0 H ARG A 14 -5.340 8.223 4.762 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.192 5.926 3.642 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.990 8.614 2.867 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.137 7.756 1.599 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.167 7.282 0.699 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.401 6.158 2.022 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.231 8.248 3.381 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.356 9.038 1.821 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.644 6.381 1.905 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -10.051 9.862 2.458 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -11.807 9.808 2.277 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -11.916 6.311 1.674 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -12.866 7.791 1.832 1.00 0.00 H new ATOM 222 N TYR A 15 -3.012 6.409 3.029 1.00 0.00 N ATOM 223 CA TYR A 15 -1.798 5.790 2.527 1.00 0.00 C ATOM 224 C TYR A 15 -0.918 5.295 3.677 1.00 0.00 C ATOM 225 O TYR A 15 0.302 5.445 3.639 1.00 0.00 O ATOM 226 CB TYR A 15 -1.050 6.885 1.763 1.00 0.00 C ATOM 227 CG TYR A 15 -1.597 7.148 0.359 1.00 0.00 C ATOM 228 CD1 TYR A 15 -2.675 7.993 0.185 1.00 0.00 C ATOM 229 CD2 TYR A 15 -1.013 6.541 -0.734 1.00 0.00 C ATOM 230 CE1 TYR A 15 -3.189 8.240 -1.137 1.00 0.00 C ATOM 231 CE2 TYR A 15 -1.527 6.789 -2.056 1.00 0.00 C ATOM 232 CZ TYR A 15 -2.590 7.627 -2.192 1.00 0.00 C ATOM 233 OH TYR A 15 -3.076 7.861 -3.441 1.00 0.00 O ATOM 0 H TYR A 15 -2.867 7.283 3.534 1.00 0.00 H new ATOM 0 HA TYR A 15 -2.037 4.931 1.900 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -1.094 7.810 2.338 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.001 6.607 1.686 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.132 8.468 1.040 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.170 5.880 -0.598 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -4.032 8.898 -1.287 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.079 6.320 -2.920 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.549 7.358 -4.097 1.00 0.00 H new ATOM 243 N TRP A 16 -1.572 4.715 4.672 1.00 0.00 N ATOM 244 CA TRP A 16 -0.865 4.198 5.831 1.00 0.00 C ATOM 245 C TRP A 16 -0.394 2.779 5.504 1.00 0.00 C ATOM 246 O TRP A 16 0.697 2.375 5.904 1.00 0.00 O ATOM 247 CB TRP A 16 -1.742 4.262 7.083 1.00 0.00 C ATOM 248 CG TRP A 16 -2.641 3.039 7.277 1.00 0.00 C ATOM 249 CD1 TRP A 16 -3.781 2.744 6.638 1.00 0.00 C ATOM 250 CD2 TRP A 16 -2.425 1.951 8.201 1.00 0.00 C ATOM 251 NE1 TRP A 16 -4.315 1.551 7.081 1.00 0.00 N ATOM 252 CE2 TRP A 16 -3.464 1.054 8.062 1.00 0.00 C ATOM 253 CE3 TRP A 16 -1.387 1.733 9.123 1.00 0.00 C ATOM 254 CZ2 TRP A 16 -3.566 -0.123 8.813 1.00 0.00 C ATOM 255 CZ3 TRP A 16 -1.504 0.553 9.867 1.00 0.00 C ATOM 256 CH2 TRP A 16 -2.543 -0.361 9.739 1.00 0.00 C ATOM 0 H TRP A 16 -2.584 4.592 4.700 1.00 0.00 H new ATOM 0 HA TRP A 16 0.007 4.812 6.055 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -1.101 4.371 7.958 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -2.366 5.154 7.032 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -4.226 3.362 5.872 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -5.175 1.114 6.750 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -0.564 2.421 9.248 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -4.389 -0.810 8.685 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -0.733 0.338 10.591 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -2.561 -1.251 10.351 1.00 0.00 H new ATOM 267 N SER A 17 -1.240 2.062 4.779 1.00 0.00 N ATOM 268 CA SER A 17 -0.924 0.697 4.393 1.00 0.00 C ATOM 269 C SER A 17 0.210 0.693 3.365 1.00 0.00 C ATOM 270 O SER A 17 0.034 0.220 2.244 1.00 0.00 O ATOM 271 CB SER A 17 -2.155 -0.014 3.828 1.00 0.00 C ATOM 272 OG SER A 17 -1.976 -1.427 3.770 1.00 0.00 O ATOM 0 H SER A 17 -2.144 2.400 4.449 1.00 0.00 H new ATOM 0 HA SER A 17 -0.601 0.156 5.282 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.022 0.216 4.447 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.366 0.366 2.828 1.00 0.00 H new ATOM 0 HG SER A 17 -2.784 -1.844 3.405 1.00 0.00 H new ATOM 278 N ILE A 18 1.348 1.225 3.786 1.00 0.00 N ATOM 279 CA ILE A 18 2.510 1.289 2.916 1.00 0.00 C ATOM 280 C ILE A 18 3.773 1.026 3.740 1.00 0.00 C ATOM 281 O ILE A 18 4.624 0.233 3.342 1.00 0.00 O ATOM 282 CB ILE A 18 2.537 2.615 2.154 1.00 0.00 C ATOM 283 CG1 ILE A 18 3.160 2.438 0.768 1.00 0.00 C ATOM 284 CG2 ILE A 18 3.247 3.700 2.967 1.00 0.00 C ATOM 285 CD1 ILE A 18 2.131 1.906 -0.232 1.00 0.00 C ATOM 0 H ILE A 18 1.490 1.615 4.718 1.00 0.00 H new ATOM 0 HA ILE A 18 2.459 0.512 2.153 1.00 0.00 H new ATOM 0 HB ILE A 18 1.509 2.945 2.005 1.00 0.00 H new ATOM 0 HG12 ILE A 18 3.553 3.392 0.418 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.003 1.749 0.829 1.00 0.00 H new ATOM 0 HG21 ILE A 18 3.252 4.633 2.403 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.722 3.850 3.910 1.00 0.00 H new ATOM 0 HG23 ILE A 18 4.273 3.391 3.168 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.600 1.789 -1.209 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.758 0.940 0.109 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.301 2.609 -0.309 1.00 0.00 H new ATOM 297 N THR A 19 3.854 1.709 4.873 1.00 0.00 N ATOM 298 CA THR A 19 4.998 1.560 5.756 1.00 0.00 C ATOM 299 C THR A 19 5.309 0.079 5.981 1.00 0.00 C ATOM 300 O THR A 19 6.469 -0.329 5.944 1.00 0.00 O ATOM 301 CB THR A 19 4.700 2.322 7.048 1.00 0.00 C ATOM 302 OG1 THR A 19 5.979 2.489 7.655 1.00 0.00 O ATOM 303 CG2 THR A 19 3.916 1.480 8.057 1.00 0.00 C ATOM 0 H THR A 19 3.146 2.367 5.199 1.00 0.00 H new ATOM 0 HA THR A 19 5.898 1.984 5.312 1.00 0.00 H new ATOM 0 HB THR A 19 4.137 3.226 6.815 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.879 2.976 8.500 1.00 0.00 H new ATOM 0 HG21 THR A 19 3.731 2.068 8.956 1.00 0.00 H new ATOM 0 HG22 THR A 19 2.965 1.179 7.618 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.493 0.592 8.317 1.00 0.00 H new ATOM 311 N GLN A 20 4.251 -0.686 6.210 1.00 0.00 N ATOM 312 CA GLN A 20 4.396 -2.114 6.441 1.00 0.00 C ATOM 313 C GLN A 20 5.116 -2.772 5.263 1.00 0.00 C ATOM 314 O GLN A 20 5.775 -3.798 5.428 1.00 0.00 O ATOM 315 CB GLN A 20 3.036 -2.770 6.688 1.00 0.00 C ATOM 316 CG GLN A 20 2.870 -3.149 8.161 1.00 0.00 C ATOM 317 CD GLN A 20 1.796 -4.225 8.333 1.00 0.00 C ATOM 318 OE1 GLN A 20 0.605 -3.959 8.308 1.00 0.00 O ATOM 319 NE2 GLN A 20 2.281 -5.451 8.508 1.00 0.00 N ATOM 0 H GLN A 20 3.290 -0.344 6.241 1.00 0.00 H new ATOM 0 HA GLN A 20 5.000 -2.258 7.337 1.00 0.00 H new ATOM 0 HB2 GLN A 20 2.240 -2.087 6.393 1.00 0.00 H new ATOM 0 HB3 GLN A 20 2.939 -3.660 6.067 1.00 0.00 H new ATOM 0 HG2 GLN A 20 3.819 -3.511 8.556 1.00 0.00 H new ATOM 0 HG3 GLN A 20 2.600 -2.265 8.739 1.00 0.00 H new ATOM 0 HE21 GLN A 20 3.289 -5.604 8.518 1.00 0.00 H new ATOM 0 HE22 GLN A 20 1.645 -6.238 8.632 1.00 0.00 H new ATOM 328 N ALA A 21 4.966 -2.156 4.100 1.00 0.00 N ATOM 329 CA ALA A 21 5.594 -2.669 2.894 1.00 0.00 C ATOM 330 C ALA A 21 6.697 -1.706 2.449 1.00 0.00 C ATOM 331 O ALA A 21 6.765 -1.333 1.279 1.00 0.00 O ATOM 332 CB ALA A 21 4.531 -2.878 1.814 1.00 0.00 C ATOM 0 H ALA A 21 4.418 -1.306 3.967 1.00 0.00 H new ATOM 0 HA ALA A 21 6.059 -3.636 3.085 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.002 -3.263 0.909 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.788 -3.593 2.168 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.044 -1.928 1.594 1.00 0.00 H new ATOM 338 N ILE A 22 7.534 -1.332 3.406 1.00 0.00 N ATOM 339 CA ILE A 22 8.630 -0.420 3.127 1.00 0.00 C ATOM 340 C ILE A 22 9.847 -0.821 3.963 1.00 0.00 C ATOM 341 O ILE A 22 10.861 -1.256 3.420 1.00 0.00 O ATOM 342 CB ILE A 22 8.188 1.029 3.340 1.00 0.00 C ATOM 343 CG1 ILE A 22 7.385 1.540 2.141 1.00 0.00 C ATOM 344 CG2 ILE A 22 9.387 1.928 3.650 1.00 0.00 C ATOM 345 CD1 ILE A 22 6.676 2.854 2.476 1.00 0.00 C ATOM 0 H ILE A 22 7.475 -1.644 4.375 1.00 0.00 H new ATOM 0 HA ILE A 22 8.926 -0.488 2.080 1.00 0.00 H new ATOM 0 HB ILE A 22 7.528 1.060 4.207 1.00 0.00 H new ATOM 0 HG12 ILE A 22 8.050 1.688 1.290 1.00 0.00 H new ATOM 0 HG13 ILE A 22 6.650 0.791 1.845 1.00 0.00 H new ATOM 0 HG21 ILE A 22 9.045 2.953 3.797 1.00 0.00 H new ATOM 0 HG22 ILE A 22 9.881 1.577 4.556 1.00 0.00 H new ATOM 0 HG23 ILE A 22 10.090 1.896 2.818 1.00 0.00 H new ATOM 0 HD11 ILE A 22 6.113 3.195 1.607 1.00 0.00 H new ATOM 0 HD12 ILE A 22 5.994 2.697 3.312 1.00 0.00 H new ATOM 0 HD13 ILE A 22 7.415 3.607 2.748 1.00 0.00 H new ATOM 357 N GLU A 23 9.705 -0.661 5.271 1.00 0.00 N ATOM 358 CA GLU A 23 10.780 -1.001 6.187 1.00 0.00 C ATOM 359 C GLU A 23 11.117 -2.490 6.081 1.00 0.00 C ATOM 360 O GLU A 23 12.256 -2.853 5.791 1.00 0.00 O ATOM 361 CB GLU A 23 10.416 -0.622 7.624 1.00 0.00 C ATOM 362 CG GLU A 23 11.595 -0.861 8.569 1.00 0.00 C ATOM 363 CD GLU A 23 12.192 0.464 9.049 1.00 0.00 C ATOM 364 OE1 GLU A 23 13.033 1.010 8.303 1.00 0.00 O ATOM 365 OE2 GLU A 23 11.792 0.900 10.149 1.00 0.00 O ATOM 0 H GLU A 23 8.862 -0.300 5.718 1.00 0.00 H new ATOM 0 HA GLU A 23 11.664 -0.428 5.908 1.00 0.00 H new ATOM 0 HB2 GLU A 23 10.120 0.426 7.664 1.00 0.00 H new ATOM 0 HB3 GLU A 23 9.558 -1.208 7.952 1.00 0.00 H new ATOM 0 HG2 GLU A 23 11.265 -1.447 9.427 1.00 0.00 H new ATOM 0 HG3 GLU A 23 12.361 -1.446 8.060 1.00 0.00 H new ATOM 372 N TYR A 24 10.105 -3.311 6.322 1.00 0.00 N ATOM 373 CA TYR A 24 10.280 -4.752 6.257 1.00 0.00 C ATOM 374 C TYR A 24 11.216 -5.140 5.110 1.00 0.00 C ATOM 375 O TYR A 24 12.226 -5.807 5.327 1.00 0.00 O ATOM 376 CB TYR A 24 8.891 -5.333 5.985 1.00 0.00 C ATOM 377 CG TYR A 24 8.767 -6.825 6.304 1.00 0.00 C ATOM 378 CD1 TYR A 24 8.978 -7.275 7.591 1.00 0.00 C ATOM 379 CD2 TYR A 24 8.445 -7.720 5.304 1.00 0.00 C ATOM 380 CE1 TYR A 24 8.862 -8.678 7.892 1.00 0.00 C ATOM 381 CE2 TYR A 24 8.328 -9.123 5.605 1.00 0.00 C ATOM 382 CZ TYR A 24 8.542 -9.533 6.883 1.00 0.00 C ATOM 383 OH TYR A 24 8.432 -10.859 7.167 1.00 0.00 O ATOM 0 H TYR A 24 9.162 -3.006 6.562 1.00 0.00 H new ATOM 0 HA TYR A 24 10.717 -5.128 7.182 1.00 0.00 H new ATOM 0 HB2 TYR A 24 8.157 -4.784 6.574 1.00 0.00 H new ATOM 0 HB3 TYR A 24 8.641 -5.174 4.936 1.00 0.00 H new ATOM 0 HD1 TYR A 24 9.230 -6.574 8.373 1.00 0.00 H new ATOM 0 HD2 TYR A 24 8.281 -7.368 4.296 1.00 0.00 H new ATOM 0 HE1 TYR A 24 9.025 -9.043 8.895 1.00 0.00 H new ATOM 0 HE2 TYR A 24 8.076 -9.834 4.832 1.00 0.00 H new ATOM 0 HH TYR A 24 8.198 -11.350 6.352 1.00 0.00 H new ATOM 393 N ASN A 25 10.845 -4.706 3.914 1.00 0.00 N ATOM 394 CA ASN A 25 11.639 -5.000 2.733 1.00 0.00 C ATOM 395 C ASN A 25 13.040 -4.412 2.906 1.00 0.00 C ATOM 396 O ASN A 25 14.032 -5.138 2.859 1.00 0.00 O ATOM 397 CB ASN A 25 11.016 -4.377 1.482 1.00 0.00 C ATOM 398 CG ASN A 25 11.304 -5.229 0.244 1.00 0.00 C ATOM 399 OD1 ASN A 25 12.332 -5.105 -0.401 1.00 0.00 O ATOM 400 ND2 ASN A 25 10.341 -6.097 -0.051 1.00 0.00 N ATOM 0 H ASN A 25 10.006 -4.154 3.738 1.00 0.00 H new ATOM 0 HA ASN A 25 11.680 -6.083 2.615 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.939 -4.279 1.618 1.00 0.00 H new ATOM 0 HB3 ASN A 25 11.412 -3.372 1.336 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.438 -6.711 -0.860 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.505 -6.149 0.532 1.00 0.00 H new