USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 235 hydrogens (2 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 GLY N :NH3+ -110:sc= 0.344 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -150:sc= -1.23 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.09) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.361 -4.006 -5.940 1.00 1.00 N ATOM 2 CA GLY A 1 4.243 -4.244 -4.976 1.00 1.00 C ATOM 3 C GLY A 1 2.958 -4.080 -5.781 1.00 1.00 C ATOM 4 O GLY A 1 3.058 -3.790 -6.956 1.00 1.00 O ATOM 0 H1 GLY A 1 5.857 -4.901 -6.124 1.00 1.00 H new ATOM 0 H2 GLY A 1 4.977 -3.633 -6.832 1.00 1.00 H new ATOM 0 H3 GLY A 1 6.028 -3.318 -5.536 1.00 1.00 H new ATOM 0 HA2 GLY A 1 4.307 -5.241 -4.541 1.00 1.00 H new ATOM 0 HA3 GLY A 1 4.281 -3.533 -4.150 1.00 1.00 H new ATOM 10 N ILE A 2 1.815 -4.257 -5.170 1.00 1.00 N ATOM 11 CA ILE A 2 0.518 -4.108 -5.914 1.00 1.00 C ATOM 12 C ILE A 2 -0.282 -2.863 -5.474 1.00 1.00 C ATOM 13 O ILE A 2 -1.024 -2.300 -6.253 1.00 1.00 O ATOM 14 CB ILE A 2 -0.315 -5.400 -5.684 1.00 1.00 C ATOM 15 CG1 ILE A 2 -0.379 -5.816 -4.167 1.00 1.00 C ATOM 16 CG2 ILE A 2 0.238 -6.548 -6.564 1.00 1.00 C ATOM 17 CD1 ILE A 2 0.863 -6.629 -3.692 1.00 1.00 C ATOM 0 H ILE A 2 1.719 -4.499 -4.184 1.00 1.00 H new ATOM 0 HA ILE A 2 0.736 -3.967 -6.973 1.00 1.00 H new ATOM 0 HB ILE A 2 -1.342 -5.190 -5.982 1.00 1.00 H new ATOM 0 HG12 ILE A 2 -0.471 -4.918 -3.556 1.00 1.00 H new ATOM 0 HG13 ILE A 2 -1.278 -6.409 -3.999 1.00 1.00 H new ATOM 0 HG21 ILE A 2 -0.351 -7.450 -6.397 1.00 1.00 H new ATOM 0 HG22 ILE A 2 0.176 -6.263 -7.614 1.00 1.00 H new ATOM 0 HG23 ILE A 2 1.278 -6.740 -6.300 1.00 1.00 H new ATOM 0 HD11 ILE A 2 0.751 -6.882 -2.638 1.00 1.00 H new ATOM 0 HD12 ILE A 2 0.944 -7.545 -4.278 1.00 1.00 H new ATOM 0 HD13 ILE A 2 1.764 -6.030 -3.828 1.00 1.00 H new ATOM 29 N GLY A 3 -0.082 -2.501 -4.230 1.00 1.00 N ATOM 30 CA GLY A 3 -0.739 -1.323 -3.559 1.00 1.00 C ATOM 31 C GLY A 3 -1.614 -0.416 -4.433 1.00 1.00 C ATOM 32 O GLY A 3 -2.822 -0.429 -4.309 1.00 1.00 O ATOM 0 H GLY A 3 0.551 -3.007 -3.611 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -1.354 -1.700 -2.742 1.00 1.00 H new ATOM 0 HA3 GLY A 3 0.043 -0.709 -3.113 1.00 1.00 H new ATOM 36 N ALA A 4 -0.983 0.344 -5.293 1.00 1.00 N ATOM 37 CA ALA A 4 -1.768 1.264 -6.184 1.00 1.00 C ATOM 38 C ALA A 4 -1.939 0.673 -7.586 1.00 1.00 C ATOM 39 O ALA A 4 -2.796 1.098 -8.336 1.00 1.00 O ATOM 40 CB ALA A 4 -1.039 2.613 -6.283 1.00 1.00 C ATOM 0 H ALA A 4 0.029 0.371 -5.419 1.00 1.00 H new ATOM 0 HA ALA A 4 -2.759 1.399 -5.751 1.00 1.00 H new ATOM 0 HB1 ALA A 4 -1.604 3.285 -6.929 1.00 1.00 H new ATOM 0 HB2 ALA A 4 -0.951 3.053 -5.290 1.00 1.00 H new ATOM 0 HB3 ALA A 4 -0.044 2.459 -6.701 1.00 1.00 H new ATOM 46 N VAL A 5 -1.127 -0.300 -7.900 1.00 1.00 N ATOM 47 CA VAL A 5 -1.205 -0.953 -9.242 1.00 1.00 C ATOM 48 C VAL A 5 -2.659 -1.435 -9.355 1.00 1.00 C ATOM 49 O VAL A 5 -3.340 -1.200 -10.335 1.00 1.00 O ATOM 50 CB VAL A 5 -0.192 -2.147 -9.290 1.00 1.00 C ATOM 51 CG1 VAL A 5 0.045 -2.572 -10.760 1.00 1.00 C ATOM 52 CG2 VAL A 5 1.174 -1.724 -8.682 1.00 1.00 C ATOM 0 H VAL A 5 -0.408 -0.674 -7.281 1.00 1.00 H new ATOM 0 HA VAL A 5 -0.947 -0.289 -10.067 1.00 1.00 H new ATOM 0 HB VAL A 5 -0.611 -2.974 -8.716 1.00 1.00 H new ATOM 0 HG11 VAL A 5 0.750 -3.403 -10.789 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -0.900 -2.882 -11.206 1.00 1.00 H new ATOM 0 HG13 VAL A 5 0.452 -1.731 -11.321 1.00 1.00 H new ATOM 0 HG21 VAL A 5 1.866 -2.565 -8.723 1.00 1.00 H new ATOM 0 HG22 VAL A 5 1.583 -0.889 -9.251 1.00 1.00 H new ATOM 0 HG23 VAL A 5 1.032 -1.421 -7.645 1.00 1.00 H new ATOM 62 N LEU A 6 -3.089 -2.091 -8.309 1.00 1.00 N ATOM 63 CA LEU A 6 -4.490 -2.626 -8.265 1.00 1.00 C ATOM 64 C LEU A 6 -5.548 -1.538 -8.491 1.00 1.00 C ATOM 65 O LEU A 6 -6.680 -1.848 -8.807 1.00 1.00 O ATOM 66 CB LEU A 6 -4.753 -3.273 -6.901 1.00 1.00 C ATOM 67 CG LEU A 6 -3.845 -4.507 -6.695 1.00 1.00 C ATOM 68 CD1 LEU A 6 -3.748 -4.778 -5.180 1.00 1.00 C ATOM 69 CD2 LEU A 6 -4.460 -5.744 -7.387 1.00 1.00 C ATOM 0 H LEU A 6 -2.530 -2.282 -7.477 1.00 1.00 H new ATOM 0 HA LEU A 6 -4.572 -3.354 -9.072 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -4.573 -2.547 -6.108 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -5.799 -3.570 -6.830 1.00 1.00 H new ATOM 0 HG LEU A 6 -2.861 -4.317 -7.123 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -3.112 -5.646 -5.006 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -3.320 -3.908 -4.681 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -4.743 -4.972 -4.781 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -3.811 -6.606 -7.235 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -5.442 -5.949 -6.960 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -4.562 -5.551 -8.455 1.00 1.00 H new ATOM 81 N LYS A 7 -5.162 -0.297 -8.332 1.00 1.00 N ATOM 82 CA LYS A 7 -6.141 0.817 -8.530 1.00 1.00 C ATOM 83 C LYS A 7 -5.933 1.425 -9.923 1.00 1.00 C ATOM 84 O LYS A 7 -6.840 1.991 -10.503 1.00 1.00 O ATOM 85 CB LYS A 7 -5.923 1.893 -7.424 1.00 1.00 C ATOM 86 CG LYS A 7 -7.278 2.637 -7.125 1.00 1.00 C ATOM 87 CD LYS A 7 -7.502 2.730 -5.583 1.00 1.00 C ATOM 88 CE LYS A 7 -9.005 2.916 -5.241 1.00 1.00 C ATOM 89 NZ LYS A 7 -9.419 4.351 -5.397 1.00 1.00 N ATOM 0 H LYS A 7 -4.218 -0.007 -8.075 1.00 1.00 H new ATOM 0 HA LYS A 7 -7.162 0.441 -8.458 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -5.549 1.422 -6.515 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -5.168 2.610 -7.746 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -7.258 3.636 -7.560 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -8.107 2.103 -7.590 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -7.127 1.826 -5.104 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -6.929 3.565 -5.180 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -9.611 2.286 -5.893 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -9.192 2.589 -4.218 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -10.428 4.449 -5.163 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -8.856 4.946 -4.757 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -9.261 4.653 -6.380 1.00 1.00 H new ATOM 103 N VAL A 8 -4.740 1.294 -10.441 1.00 1.00 N ATOM 104 CA VAL A 8 -4.430 1.845 -11.798 1.00 1.00 C ATOM 105 C VAL A 8 -5.398 1.189 -12.804 1.00 1.00 C ATOM 106 O VAL A 8 -5.750 1.770 -13.815 1.00 1.00 O ATOM 107 CB VAL A 8 -2.911 1.520 -12.051 1.00 1.00 C ATOM 108 CG1 VAL A 8 -2.504 1.490 -13.533 1.00 1.00 C ATOM 109 CG2 VAL A 8 -2.033 2.566 -11.313 1.00 1.00 C ATOM 0 H VAL A 8 -3.960 0.826 -9.980 1.00 1.00 H new ATOM 0 HA VAL A 8 -4.571 2.921 -11.899 1.00 1.00 H new ATOM 0 HB VAL A 8 -2.753 0.512 -11.667 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -1.442 1.259 -13.614 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -3.082 0.727 -14.054 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -2.699 2.463 -13.984 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -0.980 2.344 -11.486 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -2.260 3.563 -11.690 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -2.241 2.526 -10.244 1.00 1.00 H new ATOM 119 N LEU A 9 -5.803 -0.010 -12.477 1.00 1.00 N ATOM 120 CA LEU A 9 -6.745 -0.760 -13.368 1.00 1.00 C ATOM 121 C LEU A 9 -8.210 -0.480 -12.996 1.00 1.00 C ATOM 122 O LEU A 9 -9.104 -1.178 -13.428 1.00 1.00 O ATOM 123 CB LEU A 9 -6.466 -2.282 -13.247 1.00 1.00 C ATOM 124 CG LEU A 9 -4.997 -2.563 -12.847 1.00 1.00 C ATOM 125 CD1 LEU A 9 -4.832 -4.059 -12.602 1.00 1.00 C ATOM 126 CD2 LEU A 9 -4.039 -2.105 -13.978 1.00 1.00 C ATOM 0 H LEU A 9 -5.523 -0.505 -11.630 1.00 1.00 H new ATOM 0 HA LEU A 9 -6.583 -0.426 -14.393 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -7.135 -2.717 -12.505 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -6.684 -2.769 -14.197 1.00 1.00 H new ATOM 0 HG LEU A 9 -4.752 -2.010 -11.940 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -3.801 -4.270 -12.319 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -5.500 -4.372 -11.799 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -5.078 -4.606 -13.512 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -3.008 -2.307 -13.686 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -4.270 -2.649 -14.894 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -4.164 -1.036 -14.150 1.00 1.00 H new ATOM 138 N THR A 10 -8.433 0.533 -12.201 1.00 1.00 N ATOM 139 CA THR A 10 -9.839 0.866 -11.800 1.00 1.00 C ATOM 140 C THR A 10 -10.327 2.052 -12.645 1.00 1.00 C ATOM 141 O THR A 10 -11.464 2.469 -12.535 1.00 1.00 O ATOM 142 CB THR A 10 -9.869 1.237 -10.300 1.00 1.00 C ATOM 143 OG1 THR A 10 -8.996 0.323 -9.650 1.00 1.00 O ATOM 144 CG2 THR A 10 -11.217 0.895 -9.660 1.00 1.00 C ATOM 0 H THR A 10 -7.712 1.142 -11.813 1.00 1.00 H new ATOM 0 HA THR A 10 -10.491 0.008 -11.966 1.00 1.00 H new ATOM 0 HB THR A 10 -9.632 2.297 -10.209 1.00 1.00 H new ATOM 0 HG1 THR A 10 -9.305 0.172 -8.732 1.00 1.00 H new ATOM 0 HG21 THR A 10 -11.199 1.170 -8.605 1.00 1.00 H new ATOM 0 HG22 THR A 10 -12.010 1.446 -10.166 1.00 1.00 H new ATOM 0 HG23 THR A 10 -11.403 -0.175 -9.753 1.00 1.00 H new ATOM 152 N THR A 11 -9.447 2.566 -13.466 1.00 1.00 N ATOM 153 CA THR A 11 -9.805 3.722 -14.350 1.00 1.00 C ATOM 154 C THR A 11 -9.575 3.230 -15.781 1.00 1.00 C ATOM 155 O THR A 11 -10.492 2.876 -16.491 1.00 1.00 O ATOM 156 CB THR A 11 -8.889 4.959 -14.072 1.00 1.00 C ATOM 157 OG1 THR A 11 -7.941 4.477 -13.138 1.00 1.00 O ATOM 158 CG2 THR A 11 -9.622 6.068 -13.310 1.00 1.00 C ATOM 0 H THR A 11 -8.488 2.233 -13.564 1.00 1.00 H new ATOM 0 HA THR A 11 -10.832 4.040 -14.174 1.00 1.00 H new ATOM 0 HB THR A 11 -8.509 5.352 -15.015 1.00 1.00 H new ATOM 0 HG1 THR A 11 -7.317 5.196 -12.905 1.00 1.00 H new ATOM 0 HG21 THR A 11 -8.943 6.904 -13.142 1.00 1.00 H new ATOM 0 HG22 THR A 11 -10.477 6.407 -13.895 1.00 1.00 H new ATOM 0 HG23 THR A 11 -9.968 5.683 -12.351 1.00 1.00 H new ATOM 166 N GLY A 12 -8.327 3.232 -16.157 1.00 1.00 N ATOM 167 CA GLY A 12 -7.906 2.785 -17.516 1.00 1.00 C ATOM 168 C GLY A 12 -6.582 2.112 -17.236 1.00 1.00 C ATOM 169 O GLY A 12 -6.516 0.915 -17.052 1.00 1.00 O ATOM 0 H GLY A 12 -7.557 3.534 -15.560 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -8.626 2.097 -17.960 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -7.799 3.623 -18.205 1.00 1.00 H new ATOM 173 N LEU A 13 -5.576 2.945 -17.216 1.00 1.00 N ATOM 174 CA LEU A 13 -4.167 2.539 -16.951 1.00 1.00 C ATOM 175 C LEU A 13 -3.362 3.852 -17.055 1.00 1.00 C ATOM 176 O LEU A 13 -2.757 4.131 -18.074 1.00 1.00 O ATOM 177 CB LEU A 13 -3.700 1.495 -18.014 1.00 1.00 C ATOM 178 CG LEU A 13 -3.681 0.077 -17.360 1.00 1.00 C ATOM 179 CD1 LEU A 13 -3.984 -0.983 -18.432 1.00 1.00 C ATOM 180 CD2 LEU A 13 -2.297 -0.207 -16.727 1.00 1.00 C ATOM 0 H LEU A 13 -5.684 3.946 -17.382 1.00 1.00 H new ATOM 0 HA LEU A 13 -4.036 2.062 -15.980 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -4.372 1.505 -18.872 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -2.707 1.752 -18.384 1.00 1.00 H new ATOM 0 HG LEU A 13 -4.439 0.038 -16.578 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -3.971 -1.974 -17.978 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -4.967 -0.794 -18.863 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -3.229 -0.934 -19.216 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -2.300 -1.199 -16.275 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -1.528 -0.162 -17.498 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -2.087 0.540 -15.961 1.00 1.00 H new ATOM 192 N PRO A 14 -3.375 4.655 -16.019 1.00 1.00 N ATOM 193 CA PRO A 14 -2.621 5.942 -15.986 1.00 1.00 C ATOM 194 C PRO A 14 -3.162 6.923 -17.049 1.00 1.00 C ATOM 195 O PRO A 14 -4.177 7.549 -16.824 1.00 1.00 O ATOM 196 CB PRO A 14 -2.763 6.528 -14.557 1.00 1.00 C ATOM 197 CG PRO A 14 -3.342 5.361 -13.727 1.00 1.00 C ATOM 198 CD PRO A 14 -4.106 4.477 -14.725 1.00 1.00 C ATOM 0 HA PRO A 14 -1.570 5.775 -16.220 1.00 1.00 H new ATOM 0 HB2 PRO A 14 -1.801 6.858 -14.164 1.00 1.00 H new ATOM 0 HB3 PRO A 14 -3.426 7.393 -14.545 1.00 1.00 H new ATOM 0 HG2 PRO A 14 -2.548 4.799 -13.235 1.00 1.00 H new ATOM 0 HG3 PRO A 14 -4.005 5.729 -12.944 1.00 1.00 H new ATOM 0 HD2 PRO A 14 -4.108 3.433 -14.410 1.00 1.00 H new ATOM 0 HD3 PRO A 14 -5.148 4.785 -14.812 1.00 1.00 H new ATOM 206 N ALA A 15 -2.501 7.026 -18.174 1.00 1.00 N ATOM 207 CA ALA A 15 -2.962 7.967 -19.256 1.00 1.00 C ATOM 208 C ALA A 15 -3.726 7.293 -20.403 1.00 1.00 C ATOM 209 O ALA A 15 -4.219 7.970 -21.291 1.00 1.00 O ATOM 210 CB ALA A 15 -1.738 8.682 -19.846 1.00 1.00 C ATOM 0 H ALA A 15 -1.657 6.499 -18.396 1.00 1.00 H new ATOM 0 HA ALA A 15 -3.659 8.656 -18.780 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -2.060 9.366 -20.631 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -1.231 9.243 -19.061 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -1.053 7.945 -20.265 1.00 1.00 H new ATOM 216 N LEU A 16 -3.808 5.988 -20.365 1.00 1.00 N ATOM 217 CA LEU A 16 -4.535 5.271 -21.461 1.00 1.00 C ATOM 218 C LEU A 16 -5.931 5.834 -21.818 1.00 1.00 C ATOM 219 O LEU A 16 -6.403 5.667 -22.933 1.00 1.00 O ATOM 220 CB LEU A 16 -4.610 3.762 -21.066 1.00 1.00 C ATOM 221 CG LEU A 16 -3.553 3.002 -21.963 1.00 1.00 C ATOM 222 CD1 LEU A 16 -2.698 2.039 -21.128 1.00 1.00 C ATOM 223 CD2 LEU A 16 -4.268 2.232 -23.093 1.00 1.00 C ATOM 0 H LEU A 16 -3.411 5.394 -19.637 1.00 1.00 H new ATOM 0 HA LEU A 16 -3.968 5.422 -22.380 1.00 1.00 H new ATOM 0 HB2 LEU A 16 -4.386 3.628 -20.008 1.00 1.00 H new ATOM 0 HB3 LEU A 16 -5.613 3.368 -21.232 1.00 1.00 H new ATOM 0 HG LEU A 16 -2.889 3.748 -22.401 1.00 1.00 H new ATOM 0 HD11 LEU A 16 -1.982 1.533 -21.776 1.00 1.00 H new ATOM 0 HD12 LEU A 16 -2.162 2.599 -20.362 1.00 1.00 H new ATOM 0 HD13 LEU A 16 -3.342 1.300 -20.652 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -3.529 1.713 -23.704 1.00 1.00 H new ATOM 0 HD22 LEU A 16 -4.956 1.506 -22.660 1.00 1.00 H new ATOM 0 HD23 LEU A 16 -4.825 2.933 -23.715 1.00 1.00 H new ATOM 235 N ILE A 17 -6.552 6.501 -20.875 1.00 1.00 N ATOM 236 CA ILE A 17 -7.911 7.082 -21.144 1.00 1.00 C ATOM 237 C ILE A 17 -7.779 8.172 -22.213 1.00 1.00 C ATOM 238 O ILE A 17 -8.665 8.385 -23.015 1.00 1.00 O ATOM 239 CB ILE A 17 -8.536 7.737 -19.863 1.00 1.00 C ATOM 240 CG1 ILE A 17 -7.841 7.285 -18.547 1.00 1.00 C ATOM 241 CG2 ILE A 17 -10.030 7.352 -19.810 1.00 1.00 C ATOM 242 CD1 ILE A 17 -6.704 8.276 -18.203 1.00 1.00 C ATOM 0 H ILE A 17 -6.184 6.669 -19.939 1.00 1.00 H new ATOM 0 HA ILE A 17 -8.560 6.269 -21.470 1.00 1.00 H new ATOM 0 HB ILE A 17 -8.398 8.816 -19.935 1.00 1.00 H new ATOM 0 HG12 ILE A 17 -8.566 7.248 -17.734 1.00 1.00 H new ATOM 0 HG13 ILE A 17 -7.439 6.278 -18.662 1.00 1.00 H new ATOM 0 HG21 ILE A 17 -10.489 7.796 -18.927 1.00 1.00 H new ATOM 0 HG22 ILE A 17 -10.533 7.721 -20.704 1.00 1.00 H new ATOM 0 HG23 ILE A 17 -10.125 6.267 -19.762 1.00 1.00 H new ATOM 0 HD11 ILE A 17 -6.215 7.962 -17.281 1.00 1.00 H new ATOM 0 HD12 ILE A 17 -5.976 8.290 -19.014 1.00 1.00 H new ATOM 0 HD13 ILE A 17 -7.120 9.275 -18.071 1.00 1.00 H new ATOM 254 N SER A 18 -6.663 8.842 -22.207 1.00 1.00 N ATOM 255 CA SER A 18 -6.429 9.928 -23.213 1.00 1.00 C ATOM 256 C SER A 18 -5.533 9.382 -24.336 1.00 1.00 C ATOM 257 O SER A 18 -5.057 10.106 -25.191 1.00 1.00 O ATOM 258 CB SER A 18 -5.759 11.106 -22.498 1.00 1.00 C ATOM 259 OG SER A 18 -6.868 11.794 -21.925 1.00 1.00 O ATOM 0 H SER A 18 -5.898 8.689 -21.550 1.00 1.00 H new ATOM 0 HA SER A 18 -7.367 10.266 -23.655 1.00 1.00 H new ATOM 0 HB2 SER A 18 -5.054 10.770 -21.738 1.00 1.00 H new ATOM 0 HB3 SER A 18 -5.204 11.738 -23.191 1.00 1.00 H new ATOM 0 HG SER A 18 -6.548 12.579 -21.433 1.00 1.00 H new ATOM 265 N TRP A 19 -5.349 8.090 -24.286 1.00 1.00 N ATOM 266 CA TRP A 19 -4.509 7.351 -25.282 1.00 1.00 C ATOM 267 C TRP A 19 -5.433 6.669 -26.293 1.00 1.00 C ATOM 268 O TRP A 19 -5.504 7.074 -27.439 1.00 1.00 O ATOM 269 CB TRP A 19 -3.654 6.336 -24.487 1.00 1.00 C ATOM 270 CG TRP A 19 -2.232 6.009 -24.998 1.00 1.00 C ATOM 271 CD1 TRP A 19 -1.127 5.949 -24.182 1.00 1.00 C ATOM 272 CD2 TRP A 19 -1.762 5.694 -26.255 1.00 1.00 C ATOM 273 NE1 TRP A 19 -0.031 5.625 -24.831 1.00 1.00 N ATOM 274 CE2 TRP A 19 -0.385 5.467 -26.082 1.00 1.00 C ATOM 275 CE3 TRP A 19 -2.321 5.569 -27.527 1.00 1.00 C ATOM 276 CZ2 TRP A 19 0.410 5.120 -27.172 1.00 1.00 C ATOM 277 CZ3 TRP A 19 -1.521 5.221 -28.613 1.00 1.00 C ATOM 278 CH2 TRP A 19 -0.159 4.997 -28.436 1.00 1.00 C ATOM 0 H TRP A 19 -5.761 7.492 -23.570 1.00 1.00 H new ATOM 0 HA TRP A 19 -3.846 8.010 -25.843 1.00 1.00 H new ATOM 0 HB2 TRP A 19 -3.562 6.708 -23.466 1.00 1.00 H new ATOM 0 HB3 TRP A 19 -4.211 5.401 -24.437 1.00 1.00 H new ATOM 0 HD1 TRP A 19 -1.157 6.147 -23.121 1.00 1.00 H new ATOM 0 HE1 TRP A 19 0.905 5.518 -24.440 1.00 1.00 H new ATOM 0 HE3 TRP A 19 -3.377 5.743 -27.670 1.00 1.00 H new ATOM 0 HZ2 TRP A 19 1.467 4.947 -27.036 1.00 1.00 H new ATOM 0 HZ3 TRP A 19 -1.959 5.125 -29.595 1.00 1.00 H new ATOM 0 HH2 TRP A 19 0.457 4.727 -29.281 1.00 1.00 H new ATOM 289 N ILE A 20 -6.151 5.660 -25.855 1.00 1.00 N ATOM 290 CA ILE A 20 -7.053 4.966 -26.806 1.00 1.00 C ATOM 291 C ILE A 20 -8.428 5.623 -26.779 1.00 1.00 C ATOM 292 O ILE A 20 -9.057 5.764 -27.809 1.00 1.00 O ATOM 293 CB ILE A 20 -7.129 3.450 -26.400 1.00 1.00 C ATOM 294 CG1 ILE A 20 -6.408 2.567 -27.464 1.00 1.00 C ATOM 295 CG2 ILE A 20 -8.593 3.000 -26.340 1.00 1.00 C ATOM 296 CD1 ILE A 20 -4.875 2.766 -27.402 1.00 1.00 C ATOM 0 H ILE A 20 -6.147 5.300 -24.901 1.00 1.00 H new ATOM 0 HA ILE A 20 -6.673 5.039 -27.825 1.00 1.00 H new ATOM 0 HB ILE A 20 -6.650 3.337 -25.428 1.00 1.00 H new ATOM 0 HG12 ILE A 20 -6.649 1.518 -27.295 1.00 1.00 H new ATOM 0 HG13 ILE A 20 -6.771 2.821 -28.460 1.00 1.00 H new ATOM 0 HG21 ILE A 20 -8.639 1.948 -26.058 1.00 1.00 H new ATOM 0 HG22 ILE A 20 -9.127 3.597 -25.601 1.00 1.00 H new ATOM 0 HG23 ILE A 20 -9.055 3.134 -27.318 1.00 1.00 H new ATOM 0 HD11 ILE A 20 -4.396 2.139 -28.154 1.00 1.00 H new ATOM 0 HD12 ILE A 20 -4.636 3.812 -27.595 1.00 1.00 H new ATOM 0 HD13 ILE A 20 -4.512 2.488 -26.413 1.00 1.00 H new ATOM 308 N LYS A 21 -8.880 6.015 -25.619 1.00 1.00 N ATOM 309 CA LYS A 21 -10.226 6.652 -25.585 1.00 1.00 C ATOM 310 C LYS A 21 -10.144 8.009 -26.276 1.00 1.00 C ATOM 311 O LYS A 21 -11.164 8.599 -26.569 1.00 1.00 O ATOM 312 CB LYS A 21 -10.683 6.797 -24.113 1.00 1.00 C ATOM 313 CG LYS A 21 -11.880 5.847 -23.867 1.00 1.00 C ATOM 314 CD LYS A 21 -12.702 6.341 -22.640 1.00 1.00 C ATOM 315 CE LYS A 21 -14.202 6.394 -23.015 1.00 1.00 C ATOM 316 NZ LYS A 21 -15.030 6.657 -21.806 1.00 1.00 N ATOM 0 H LYS A 21 -8.397 5.927 -24.725 1.00 1.00 H new ATOM 0 HA LYS A 21 -10.958 6.038 -26.110 1.00 1.00 H new ATOM 0 HB2 LYS A 21 -9.863 6.554 -23.437 1.00 1.00 H new ATOM 0 HB3 LYS A 21 -10.971 7.828 -23.907 1.00 1.00 H new ATOM 0 HG2 LYS A 21 -12.516 5.812 -24.752 1.00 1.00 H new ATOM 0 HG3 LYS A 21 -11.521 4.833 -23.691 1.00 1.00 H new ATOM 0 HD2 LYS A 21 -12.551 5.671 -21.793 1.00 1.00 H new ATOM 0 HD3 LYS A 21 -12.358 7.328 -22.331 1.00 1.00 H new ATOM 0 HE2 LYS A 21 -14.371 7.175 -23.756 1.00 1.00 H new ATOM 0 HE3 LYS A 21 -14.503 5.451 -23.472 1.00 1.00 H new ATOM 0 HZ1 LYS A 21 -16.034 6.690 -22.074 1.00 1.00 H new ATOM 0 HZ2 LYS A 21 -14.881 5.897 -21.111 1.00 1.00 H new ATOM 0 HZ3 LYS A 21 -14.753 7.568 -21.387 1.00 1.00 H new ATOM 330 N ARG A 22 -8.935 8.461 -26.520 1.00 1.00 N ATOM 331 CA ARG A 22 -8.785 9.771 -27.203 1.00 1.00 C ATOM 332 C ARG A 22 -8.754 9.440 -28.691 1.00 1.00 C ATOM 333 O ARG A 22 -9.605 9.879 -29.438 1.00 1.00 O ATOM 334 CB ARG A 22 -7.465 10.446 -26.767 1.00 1.00 C ATOM 335 CG ARG A 22 -7.313 11.830 -27.477 1.00 1.00 C ATOM 336 CD ARG A 22 -5.939 11.932 -28.183 1.00 1.00 C ATOM 337 NE ARG A 22 -4.883 12.018 -27.120 1.00 1.00 N ATOM 338 CZ ARG A 22 -4.099 13.054 -27.047 1.00 1.00 C ATOM 339 NH1 ARG A 22 -4.627 14.164 -26.637 1.00 1.00 N ATOM 340 NH2 ARG A 22 -2.849 12.928 -27.382 1.00 1.00 N ATOM 0 H ARG A 22 -8.066 7.985 -26.278 1.00 1.00 H new ATOM 0 HA ARG A 22 -9.592 10.462 -26.959 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -7.455 10.580 -25.685 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -6.619 9.805 -27.016 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -8.113 11.961 -28.206 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -7.413 12.633 -26.746 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -5.771 11.063 -28.819 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -5.905 12.810 -28.828 1.00 1.00 H new ATOM 0 HE ARG A 22 -4.779 11.257 -26.449 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -5.616 14.197 -26.389 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -4.054 15.004 -26.563 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -2.494 12.025 -27.697 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -2.223 13.732 -27.330 1.00 1.00 H new ATOM 354 N LYS A 23 -7.786 8.658 -29.086 1.00 1.00 N ATOM 355 CA LYS A 23 -7.682 8.289 -30.533 1.00 1.00 C ATOM 356 C LYS A 23 -8.939 7.599 -31.065 1.00 1.00 C ATOM 357 O LYS A 23 -9.270 7.771 -32.222 1.00 1.00 O ATOM 358 CB LYS A 23 -6.441 7.359 -30.755 1.00 1.00 C ATOM 359 CG LYS A 23 -6.702 5.901 -30.299 1.00 1.00 C ATOM 360 CD LYS A 23 -7.543 5.088 -31.345 1.00 1.00 C ATOM 361 CE LYS A 23 -6.873 3.764 -31.693 1.00 1.00 C ATOM 362 NZ LYS A 23 -5.752 4.003 -32.655 1.00 1.00 N ATOM 0 H LYS A 23 -7.069 8.261 -28.479 1.00 1.00 H new ATOM 0 HA LYS A 23 -7.566 9.219 -31.089 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -6.172 7.363 -31.811 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -5.588 7.760 -30.208 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -5.749 5.399 -30.134 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -7.227 5.910 -29.344 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -8.539 4.899 -30.944 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -7.671 5.681 -32.250 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -6.494 3.289 -30.788 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -7.601 3.081 -32.131 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -5.297 3.098 -32.890 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -6.126 4.438 -33.522 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -5.053 4.639 -32.222 1.00 1.00 H new ATOM 376 N ARG A 24 -9.628 6.825 -30.253 1.00 1.00 N ATOM 377 CA ARG A 24 -10.845 6.176 -30.833 1.00 1.00 C ATOM 378 C ARG A 24 -11.949 7.205 -31.059 1.00 1.00 C ATOM 379 O ARG A 24 -12.927 6.896 -31.709 1.00 1.00 O ATOM 380 CB ARG A 24 -11.360 5.059 -29.885 1.00 1.00 C ATOM 381 CG ARG A 24 -11.899 3.906 -30.782 1.00 1.00 C ATOM 382 CD ARG A 24 -12.558 2.833 -29.911 1.00 1.00 C ATOM 383 NE ARG A 24 -13.963 3.264 -29.628 1.00 1.00 N ATOM 384 CZ ARG A 24 -14.935 2.435 -29.864 1.00 1.00 C ATOM 385 NH1 ARG A 24 -15.489 2.442 -31.040 1.00 1.00 N ATOM 386 NH2 ARG A 24 -15.275 1.650 -28.888 1.00 1.00 N ATOM 0 H ARG A 24 -9.417 6.625 -29.275 1.00 1.00 H new ATOM 0 HA ARG A 24 -10.572 5.737 -31.793 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -10.557 4.702 -29.240 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -12.147 5.440 -29.234 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -12.620 4.298 -31.499 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -11.083 3.469 -31.357 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -12.551 1.870 -30.422 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -12.004 2.705 -28.981 1.00 1.00 H new ATOM 0 HE ARG A 24 -14.154 4.194 -29.256 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -15.159 3.090 -31.755 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -16.254 1.800 -31.247 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -14.786 1.705 -27.995 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -16.032 0.978 -29.014 1.00 1.00 H new ATOM 400 N GLN A 25 -11.772 8.380 -30.515 1.00 1.00 N ATOM 401 CA GLN A 25 -12.800 9.444 -30.698 1.00 1.00 C ATOM 402 C GLN A 25 -12.288 10.406 -31.779 1.00 1.00 C ATOM 403 O GLN A 25 -13.008 10.796 -32.676 1.00 1.00 O ATOM 404 CB GLN A 25 -12.999 10.170 -29.357 1.00 1.00 C ATOM 405 CG GLN A 25 -13.785 9.248 -28.391 1.00 1.00 C ATOM 406 CD GLN A 25 -14.477 10.086 -27.311 1.00 1.00 C ATOM 407 OE1 GLN A 25 -13.975 11.079 -26.833 1.00 1.00 O ATOM 408 NE2 GLN A 25 -15.653 9.729 -26.885 1.00 1.00 N ATOM 0 H GLN A 25 -10.963 8.648 -29.954 1.00 1.00 H new ATOM 0 HA GLN A 25 -13.759 9.031 -31.010 1.00 1.00 H new ATOM 0 HB2 GLN A 25 -12.033 10.431 -28.924 1.00 1.00 H new ATOM 0 HB3 GLN A 25 -13.542 11.102 -29.512 1.00 1.00 H new ATOM 0 HG2 GLN A 25 -14.526 8.673 -28.947 1.00 1.00 H new ATOM 0 HG3 GLN A 25 -13.107 8.531 -27.928 1.00 1.00 H new ATOM 0 HE21 GLN A 25 -16.103 8.897 -27.267 1.00 1.00 H new ATOM 0 HE22 GLN A 25 -16.125 10.281 -26.169 1.00 1.00 H new ATOM 417 N GLN A 26 -11.035 10.746 -31.641 1.00 1.00 N ATOM 418 CA GLN A 26 -10.340 11.674 -32.580 1.00 1.00 C ATOM 419 C GLN A 26 -9.239 10.876 -33.292 1.00 1.00 C ATOM 420 O GLN A 26 -8.158 10.674 -32.779 1.00 1.00 O ATOM 421 CB GLN A 26 -9.719 12.843 -31.773 1.00 1.00 C ATOM 422 CG GLN A 26 -10.806 13.586 -30.962 1.00 1.00 C ATOM 423 CD GLN A 26 -10.137 14.436 -29.881 1.00 1.00 C ATOM 424 OE1 GLN A 26 -9.575 15.478 -30.145 1.00 1.00 O ATOM 425 NE2 GLN A 26 -10.161 14.047 -28.643 1.00 1.00 N ATOM 0 H GLN A 26 -10.442 10.404 -30.885 1.00 1.00 H new ATOM 0 HA GLN A 26 -11.035 12.087 -33.311 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -8.954 12.459 -31.098 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -9.226 13.539 -32.452 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -11.400 14.218 -31.622 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -11.490 12.870 -30.506 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -10.626 13.175 -28.391 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -9.715 14.613 -27.922 1.00 1.00 H new HETATM 434 N NH2 A 27 -9.468 10.403 -34.476 1.00 1.00 N TER 437 NH2 A 27