USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 229 hydrogens (5 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.125 X(o=-0.13,f=-0.0071) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -2.32 X(o=-2.3,f=-2.6) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 5.839 20.408 -8.298 1.00 44.35 C HETATM 2 O ACE A 1 4.642 20.329 -8.021 1.00 5.30 O HETATM 3 CH3 ACE A 1 6.363 21.415 -9.264 1.00 52.11 C HETATM 0 H1 ACE A 1 7.083 22.061 -8.762 1.00 52.11 H new HETATM 0 H2 ACE A 1 6.851 20.904 -10.094 1.00 52.11 H new HETATM 0 H3 ACE A 1 5.538 22.018 -9.644 1.00 52.11 H new ATOM 7 N LYS A 2 6.759 19.610 -7.766 1.00 15.11 N ATOM 8 CA LYS A 2 6.407 18.574 -6.803 1.00 20.53 C ATOM 9 C LYS A 2 5.315 17.664 -7.357 1.00 22.34 C ATOM 10 O LYS A 2 4.241 17.538 -6.768 1.00 24.52 O ATOM 11 CB LYS A 2 5.941 19.206 -5.489 1.00 70.23 C ATOM 12 CG LYS A 2 6.186 18.331 -4.272 1.00 72.53 C ATOM 13 CD LYS A 2 7.671 18.148 -4.006 1.00 54.31 C ATOM 14 CE LYS A 2 7.932 17.738 -2.565 1.00 43.00 C ATOM 15 NZ LYS A 2 8.603 16.411 -2.479 1.00 54.11 N ATOM 0 H LYS A 2 7.754 19.661 -7.986 1.00 15.11 H new ATOM 0 HA LYS A 2 7.296 17.972 -6.614 1.00 20.53 H new ATOM 0 HB2 LYS A 2 6.455 20.157 -5.351 1.00 70.23 H new ATOM 0 HB3 LYS A 2 4.876 19.426 -5.559 1.00 70.23 H new ATOM 0 HG2 LYS A 2 5.712 18.779 -3.399 1.00 72.53 H new ATOM 0 HG3 LYS A 2 5.720 17.357 -4.423 1.00 72.53 H new ATOM 0 HD2 LYS A 2 8.072 17.390 -4.679 1.00 54.31 H new ATOM 0 HD3 LYS A 2 8.198 19.077 -4.222 1.00 54.31 H new ATOM 0 HE2 LYS A 2 8.553 18.491 -2.080 1.00 43.00 H new ATOM 0 HE3 LYS A 2 6.988 17.704 -2.020 1.00 43.00 H new ATOM 0 HZ1 LYS A 2 8.764 16.167 -1.481 1.00 54.11 H new ATOM 0 HZ2 LYS A 2 7.999 15.688 -2.919 1.00 54.11 H new ATOM 0 HZ3 LYS A 2 9.515 16.450 -2.977 1.00 54.11 H new ATOM 29 N ARG A 3 5.598 17.031 -8.491 1.00 34.03 N ATOM 30 CA ARG A 3 4.639 16.133 -9.123 1.00 63.53 C ATOM 31 C ARG A 3 4.910 14.684 -8.729 1.00 22.41 C ATOM 32 O ARG A 3 4.444 13.753 -9.388 1.00 3.45 O ATOM 33 CB ARG A 3 4.700 16.278 -10.645 1.00 75.20 C ATOM 34 CG ARG A 3 3.350 16.563 -11.283 1.00 40.44 C ATOM 35 CD ARG A 3 2.406 15.379 -11.145 1.00 2.24 C ATOM 36 NE ARG A 3 1.102 15.645 -11.746 1.00 63.02 N ATOM 37 CZ ARG A 3 0.125 14.748 -11.807 1.00 74.24 C ATOM 38 NH1 ARG A 3 0.302 13.533 -11.306 1.00 3.41 N ATOM 39 NH2 ARG A 3 -1.034 15.065 -12.371 1.00 12.03 N ATOM 0 H ARG A 3 6.483 17.123 -8.990 1.00 34.03 H new ATOM 0 HA ARG A 3 3.642 16.405 -8.778 1.00 63.53 H new ATOM 0 HB2 ARG A 3 5.389 17.084 -10.898 1.00 75.20 H new ATOM 0 HB3 ARG A 3 5.109 15.363 -11.073 1.00 75.20 H new ATOM 0 HG2 ARG A 3 2.904 17.441 -10.816 1.00 40.44 H new ATOM 0 HG3 ARG A 3 3.488 16.798 -12.338 1.00 40.44 H new ATOM 0 HD2 ARG A 3 2.851 14.504 -11.618 1.00 2.24 H new ATOM 0 HD3 ARG A 3 2.277 15.140 -10.089 1.00 2.24 H new ATOM 0 HE ARG A 3 0.932 16.570 -12.140 1.00 63.02 H new ATOM 0 HH11 ARG A 3 1.191 13.285 -10.872 1.00 3.41 H new ATOM 0 HH12 ARG A 3 -0.451 12.847 -11.355 1.00 3.41 H new ATOM 0 HH21 ARG A 3 -1.175 15.998 -12.758 1.00 12.03 H new ATOM 0 HH22 ARG A 3 -1.784 14.375 -12.418 1.00 12.03 H new ATOM 53 N ILE A 4 5.666 14.501 -7.652 1.00 21.45 N ATOM 54 CA ILE A 4 5.998 13.166 -7.170 1.00 21.33 C ATOM 55 C ILE A 4 5.962 13.106 -5.646 1.00 43.34 C ATOM 56 O ILE A 4 6.975 13.324 -4.982 1.00 53.02 O ATOM 57 CB ILE A 4 7.390 12.721 -7.657 1.00 11.30 C ATOM 58 CG1 ILE A 4 7.529 12.963 -9.161 1.00 73.25 C ATOM 59 CG2 ILE A 4 7.623 11.255 -7.327 1.00 23.43 C ATOM 60 CD1 ILE A 4 8.084 14.327 -9.506 1.00 12.13 C ATOM 0 H ILE A 4 6.060 15.260 -7.097 1.00 21.45 H new ATOM 0 HA ILE A 4 5.246 12.489 -7.576 1.00 21.33 H new ATOM 0 HB ILE A 4 8.146 13.313 -7.141 1.00 11.30 H new ATOM 0 HG12 ILE A 4 8.179 12.198 -9.585 1.00 73.25 H new ATOM 0 HG13 ILE A 4 6.552 12.848 -9.631 1.00 73.25 H new ATOM 0 HG21 ILE A 4 8.611 10.956 -7.677 1.00 23.43 H new ATOM 0 HG22 ILE A 4 7.562 11.111 -6.248 1.00 23.43 H new ATOM 0 HG23 ILE A 4 6.864 10.646 -7.818 1.00 23.43 H new ATOM 0 HD11 ILE A 4 8.155 14.428 -10.589 1.00 12.13 H new ATOM 0 HD12 ILE A 4 7.423 15.099 -9.112 1.00 12.13 H new ATOM 0 HD13 ILE A 4 9.075 14.439 -9.066 1.00 12.13 H new ATOM 72 N GLY A 5 4.788 12.808 -5.098 1.00 41.14 N ATOM 73 CA GLY A 5 4.642 12.723 -3.657 1.00 41.40 C ATOM 74 C GLY A 5 3.276 13.179 -3.185 1.00 35.51 C ATOM 75 O GLY A 5 2.904 14.339 -3.363 1.00 34.51 O ATOM 0 H GLY A 5 3.935 12.624 -5.627 1.00 41.14 H new ATOM 0 HA2 GLY A 5 4.808 11.694 -3.338 1.00 41.40 H new ATOM 0 HA3 GLY A 5 5.410 13.333 -3.181 1.00 41.40 H new ATOM 79 N VAL A 6 2.524 12.263 -2.582 1.00 71.43 N ATOM 80 CA VAL A 6 1.190 12.576 -2.084 1.00 21.44 C ATOM 81 C VAL A 6 1.176 12.649 -0.561 1.00 31.21 C ATOM 82 O VAL A 6 0.293 13.268 0.033 1.00 75.43 O ATOM 83 CB VAL A 6 0.158 11.530 -2.546 1.00 62.21 C ATOM 84 CG1 VAL A 6 -1.248 11.956 -2.153 1.00 2.45 C ATOM 85 CG2 VAL A 6 0.257 11.312 -4.048 1.00 44.24 C ATOM 0 H VAL A 6 2.816 11.298 -2.427 1.00 71.43 H new ATOM 0 HA VAL A 6 0.919 13.549 -2.495 1.00 21.44 H new ATOM 0 HB VAL A 6 0.377 10.585 -2.049 1.00 62.21 H new ATOM 0 HG11 VAL A 6 -1.963 11.204 -2.488 1.00 2.45 H new ATOM 0 HG12 VAL A 6 -1.308 12.057 -1.069 1.00 2.45 H new ATOM 0 HG13 VAL A 6 -1.482 12.913 -2.620 1.00 2.45 H new ATOM 0 HG21 VAL A 6 -0.479 10.570 -4.357 1.00 44.24 H new ATOM 0 HG22 VAL A 6 0.064 12.252 -4.566 1.00 44.24 H new ATOM 0 HG23 VAL A 6 1.257 10.958 -4.299 1.00 44.24 H new ATOM 95 N ARG A 7 2.161 12.013 0.066 1.00 54.42 N ATOM 96 CA ARG A 7 2.261 12.006 1.520 1.00 22.32 C ATOM 97 C ARG A 7 3.250 13.063 2.002 1.00 13.44 C ATOM 98 O ARG A 7 4.083 12.800 2.870 1.00 23.21 O ATOM 99 CB ARG A 7 2.694 10.624 2.016 1.00 53.55 C ATOM 100 CG ARG A 7 1.585 9.585 1.967 1.00 45.42 C ATOM 101 CD ARG A 7 2.105 8.200 2.317 1.00 62.21 C ATOM 102 NE ARG A 7 1.209 7.493 3.228 1.00 74.04 N ATOM 103 CZ ARG A 7 1.364 6.219 3.570 1.00 1.14 C ATOM 104 NH1 ARG A 7 2.376 5.516 3.081 1.00 42.20 N ATOM 105 NH2 ARG A 7 0.506 5.646 4.405 1.00 63.11 N ATOM 0 H ARG A 7 2.900 11.496 -0.410 1.00 54.42 H new ATOM 0 HA ARG A 7 1.278 12.240 1.928 1.00 22.32 H new ATOM 0 HB2 ARG A 7 3.533 10.277 1.412 1.00 53.55 H new ATOM 0 HB3 ARG A 7 3.054 10.711 3.041 1.00 53.55 H new ATOM 0 HG2 ARG A 7 0.793 9.864 2.662 1.00 45.42 H new ATOM 0 HG3 ARG A 7 1.144 9.568 0.970 1.00 45.42 H new ATOM 0 HD2 ARG A 7 2.227 7.617 1.404 1.00 62.21 H new ATOM 0 HD3 ARG A 7 3.091 8.288 2.774 1.00 62.21 H new ATOM 0 HE ARG A 7 0.421 8.006 3.623 1.00 74.04 H new ATOM 0 HH11 ARG A 7 3.038 5.953 2.440 1.00 42.20 H new ATOM 0 HH12 ARG A 7 2.492 4.538 3.346 1.00 42.20 H new ATOM 0 HH21 ARG A 7 -0.273 6.184 4.784 1.00 63.11 H new ATOM 0 HH22 ARG A 7 0.626 4.668 4.667 1.00 63.11 H new ATOM 119 N LEU A 8 3.152 14.260 1.434 1.00 15.11 N ATOM 120 CA LEU A 8 4.037 15.358 1.805 1.00 2.33 C ATOM 121 C LEU A 8 3.703 15.880 3.199 1.00 21.01 C ATOM 122 O LEU A 8 2.574 15.767 3.677 1.00 50.32 O ATOM 123 CB LEU A 8 3.931 16.493 0.785 1.00 73.44 C ATOM 124 CG LEU A 8 3.761 16.069 -0.675 1.00 20.33 C ATOM 125 CD1 LEU A 8 3.759 17.285 -1.587 1.00 53.42 C ATOM 126 CD2 LEU A 8 4.861 15.098 -1.080 1.00 10.34 C ATOM 0 H LEU A 8 2.468 14.495 0.715 1.00 15.11 H new ATOM 0 HA LEU A 8 5.059 14.980 1.814 1.00 2.33 H new ATOM 0 HB2 LEU A 8 3.086 17.124 1.060 1.00 73.44 H new ATOM 0 HB3 LEU A 8 4.827 17.109 0.862 1.00 73.44 H new ATOM 0 HG LEU A 8 2.801 15.563 -0.777 1.00 20.33 H new ATOM 0 HD11 LEU A 8 3.637 16.964 -2.621 1.00 53.42 H new ATOM 0 HD12 LEU A 8 2.936 17.944 -1.312 1.00 53.42 H new ATOM 0 HD13 LEU A 8 4.703 17.820 -1.482 1.00 53.42 H new ATOM 0 HD21 LEU A 8 4.724 14.807 -2.122 1.00 10.34 H new ATOM 0 HD22 LEU A 8 5.832 15.579 -0.962 1.00 10.34 H new ATOM 0 HD23 LEU A 8 4.815 14.212 -0.447 1.00 10.34 H new ATOM 138 N PRO A 9 4.707 16.467 3.868 1.00 52.02 N ATOM 139 CA PRO A 9 4.543 17.021 5.215 1.00 21.32 C ATOM 140 C PRO A 9 3.673 18.273 5.226 1.00 42.03 C ATOM 141 O PRO A 9 3.151 18.687 4.191 1.00 20.44 O ATOM 142 CB PRO A 9 5.975 17.361 5.635 1.00 22.13 C ATOM 143 CG PRO A 9 6.705 17.574 4.354 1.00 23.32 C ATOM 144 CD PRO A 9 6.079 16.636 3.360 1.00 55.13 C ATOM 0 HA PRO A 9 4.042 16.322 5.885 1.00 21.32 H new ATOM 0 HB2 PRO A 9 6.003 18.254 6.260 1.00 22.13 H new ATOM 0 HB3 PRO A 9 6.420 16.552 6.215 1.00 22.13 H new ATOM 0 HG2 PRO A 9 6.618 18.609 4.023 1.00 23.32 H new ATOM 0 HG3 PRO A 9 7.768 17.365 4.471 1.00 23.32 H new ATOM 0 HD2 PRO A 9 6.086 17.054 2.353 1.00 55.13 H new ATOM 0 HD3 PRO A 9 6.611 15.686 3.314 1.00 55.13 H new ATOM 152 N GLY A 10 3.522 18.873 6.402 1.00 11.44 N ATOM 153 CA GLY A 10 2.715 20.073 6.525 1.00 55.12 C ATOM 154 C GLY A 10 3.533 21.340 6.379 1.00 42.35 C ATOM 155 O GLY A 10 2.983 22.425 6.189 1.00 53.51 O ATOM 0 H GLY A 10 3.944 18.550 7.272 1.00 11.44 H new ATOM 0 HA2 GLY A 10 1.933 20.060 5.766 1.00 55.12 H new ATOM 0 HA3 GLY A 10 2.218 20.075 7.495 1.00 55.12 H new ATOM 159 N HIS A 11 4.853 21.204 6.468 1.00 15.53 N ATOM 160 CA HIS A 11 5.749 22.349 6.346 1.00 70.53 C ATOM 161 C HIS A 11 5.788 22.857 4.908 1.00 72.43 C ATOM 162 O HIS A 11 6.131 24.012 4.657 1.00 23.44 O ATOM 163 CB HIS A 11 7.158 21.971 6.804 1.00 70.43 C ATOM 164 CG HIS A 11 7.915 23.110 7.414 1.00 20.52 C ATOM 165 ND1 HIS A 11 9.068 22.938 8.151 1.00 33.13 N ATOM 166 CD2 HIS A 11 7.679 24.442 7.392 1.00 2.24 C ATOM 167 CE1 HIS A 11 9.507 24.115 8.558 1.00 41.50 C ATOM 168 NE2 HIS A 11 8.683 25.045 8.110 1.00 15.13 N ATOM 0 H HIS A 11 5.325 20.313 6.624 1.00 15.53 H new ATOM 0 HA HIS A 11 5.369 23.147 6.984 1.00 70.53 H new ATOM 0 HB2 HIS A 11 7.090 21.161 7.530 1.00 70.43 H new ATOM 0 HB3 HIS A 11 7.718 21.589 5.951 1.00 70.43 H new ATOM 0 HD2 HIS A 11 6.855 24.939 6.901 1.00 2.24 H new ATOM 0 HE1 HIS A 11 10.390 24.288 9.156 1.00 41.50 H new ATOM 0 HE2 HIS A 11 8.777 26.048 8.271 1.00 15.13 H new ATOM 176 N GLN A 12 5.434 21.986 3.968 1.00 64.13 N ATOM 177 CA GLN A 12 5.431 22.347 2.555 1.00 13.11 C ATOM 178 C GLN A 12 4.064 22.876 2.132 1.00 61.42 C ATOM 179 O GLN A 12 3.954 23.654 1.184 1.00 14.14 O ATOM 180 CB GLN A 12 5.812 21.139 1.697 1.00 14.22 C ATOM 181 CG GLN A 12 6.957 21.413 0.735 1.00 34.14 C ATOM 182 CD GLN A 12 8.119 20.459 0.925 1.00 21.43 C ATOM 183 OE1 GLN A 12 9.161 20.831 1.466 1.00 32.22 O ATOM 184 NE2 GLN A 12 7.947 19.219 0.480 1.00 12.44 N ATOM 0 H GLN A 12 5.146 21.026 4.159 1.00 64.13 H new ATOM 0 HA GLN A 12 6.168 23.136 2.406 1.00 13.11 H new ATOM 0 HB2 GLN A 12 6.088 20.312 2.351 1.00 14.22 H new ATOM 0 HB3 GLN A 12 4.939 20.818 1.128 1.00 14.22 H new ATOM 0 HG2 GLN A 12 6.592 21.336 -0.289 1.00 34.14 H new ATOM 0 HG3 GLN A 12 7.306 22.436 0.873 1.00 34.14 H new ATOM 0 HE21 GLN A 12 7.067 18.953 0.038 1.00 12.44 H new ATOM 0 HE22 GLN A 12 8.695 18.533 0.581 1.00 12.44 H new ATOM 193 N LYS A 13 3.025 22.447 2.840 1.00 55.31 N ATOM 194 CA LYS A 13 1.664 22.877 2.539 1.00 1.42 C ATOM 195 C LYS A 13 1.520 24.386 2.712 1.00 34.03 C ATOM 196 O LYS A 13 0.862 25.052 1.913 1.00 74.34 O ATOM 197 CB LYS A 13 0.666 22.152 3.444 1.00 21.43 C ATOM 198 CG LYS A 13 0.114 20.873 2.838 1.00 15.22 C ATOM 199 CD LYS A 13 -1.327 20.634 3.259 1.00 61.04 C ATOM 200 CE LYS A 13 -1.844 19.300 2.743 1.00 61.23 C ATOM 201 NZ LYS A 13 -1.355 18.160 3.566 1.00 33.55 N ATOM 0 H LYS A 13 3.099 21.802 3.626 1.00 55.31 H new ATOM 0 HA LYS A 13 1.452 22.626 1.500 1.00 1.42 H new ATOM 0 HB2 LYS A 13 1.152 21.916 4.391 1.00 21.43 H new ATOM 0 HB3 LYS A 13 -0.162 22.824 3.670 1.00 21.43 H new ATOM 0 HG2 LYS A 13 0.172 20.930 1.751 1.00 15.22 H new ATOM 0 HG3 LYS A 13 0.729 20.028 3.147 1.00 15.22 H new ATOM 0 HD2 LYS A 13 -1.398 20.657 4.346 1.00 61.04 H new ATOM 0 HD3 LYS A 13 -1.956 21.440 2.881 1.00 61.04 H new ATOM 0 HE2 LYS A 13 -2.934 19.308 2.745 1.00 61.23 H new ATOM 0 HE3 LYS A 13 -1.528 19.163 1.709 1.00 61.23 H new ATOM 0 HZ1 LYS A 13 -1.729 17.269 3.182 1.00 33.55 H new ATOM 0 HZ2 LYS A 13 -0.315 18.137 3.544 1.00 33.55 H new ATOM 0 HZ3 LYS A 13 -1.678 18.277 4.548 1.00 33.55 H new ATOM 215 N ARG A 14 2.140 24.919 3.760 1.00 35.11 N ATOM 216 CA ARG A 14 2.080 26.349 4.037 1.00 32.02 C ATOM 217 C ARG A 14 2.644 27.153 2.869 1.00 14.13 C ATOM 218 O ARG A 14 2.341 28.337 2.714 1.00 32.53 O ATOM 219 CB ARG A 14 2.854 26.675 5.316 1.00 52.23 C ATOM 220 CG ARG A 14 2.435 27.985 5.964 1.00 62.13 C ATOM 221 CD ARG A 14 3.631 28.730 6.536 1.00 13.14 C ATOM 222 NE ARG A 14 4.567 29.144 5.495 1.00 4.33 N ATOM 223 CZ ARG A 14 5.769 29.653 5.747 1.00 35.54 C ATOM 224 NH1 ARG A 14 6.177 29.808 6.999 1.00 31.12 N ATOM 225 NH2 ARG A 14 6.564 30.006 4.746 1.00 2.00 N ATOM 0 H ARG A 14 2.689 24.382 4.431 1.00 35.11 H new ATOM 0 HA ARG A 14 1.034 26.624 4.173 1.00 32.02 H new ATOM 0 HB2 ARG A 14 2.715 25.865 6.031 1.00 52.23 H new ATOM 0 HB3 ARG A 14 3.919 26.717 5.086 1.00 52.23 H new ATOM 0 HG2 ARG A 14 1.932 28.612 5.228 1.00 62.13 H new ATOM 0 HG3 ARG A 14 1.715 27.786 6.758 1.00 62.13 H new ATOM 0 HD2 ARG A 14 3.284 29.608 7.081 1.00 13.14 H new ATOM 0 HD3 ARG A 14 4.146 28.092 7.254 1.00 13.14 H new ATOM 0 HE ARG A 14 4.283 29.037 4.521 1.00 4.33 H new ATOM 0 HH11 ARG A 14 5.568 29.536 7.771 1.00 31.12 H new ATOM 0 HH12 ARG A 14 7.100 30.199 7.190 1.00 31.12 H new ATOM 0 HH21 ARG A 14 6.253 29.887 3.782 1.00 2.00 H new ATOM 0 HH22 ARG A 14 7.486 30.396 4.940 1.00 2.00 H new ATOM 239 N ILE A 15 3.465 26.503 2.052 1.00 74.33 N ATOM 240 CA ILE A 15 4.070 27.157 0.898 1.00 32.03 C ATOM 241 C ILE A 15 3.146 27.099 -0.314 1.00 3.22 C ATOM 242 O ILE A 15 2.953 28.097 -1.008 1.00 30.03 O ATOM 243 CB ILE A 15 5.421 26.515 0.531 1.00 33.24 C ATOM 244 CG1 ILE A 15 6.388 26.599 1.714 1.00 71.20 C ATOM 245 CG2 ILE A 15 6.014 27.193 -0.694 1.00 50.14 C ATOM 246 CD1 ILE A 15 7.697 25.879 1.476 1.00 32.23 C ATOM 0 H ILE A 15 3.727 25.524 2.167 1.00 74.33 H new ATOM 0 HA ILE A 15 4.235 28.198 1.176 1.00 32.03 H new ATOM 0 HB ILE A 15 5.255 25.464 0.295 1.00 33.24 H new ATOM 0 HG12 ILE A 15 6.593 27.647 1.931 1.00 71.20 H new ATOM 0 HG13 ILE A 15 5.907 26.179 2.597 1.00 71.20 H new ATOM 0 HG21 ILE A 15 6.969 26.728 -0.941 1.00 50.14 H new ATOM 0 HG22 ILE A 15 5.330 27.086 -1.536 1.00 50.14 H new ATOM 0 HG23 ILE A 15 6.169 28.251 -0.485 1.00 50.14 H new ATOM 0 HD11 ILE A 15 8.333 25.980 2.355 1.00 32.23 H new ATOM 0 HD12 ILE A 15 7.503 24.823 1.288 1.00 32.23 H new ATOM 0 HD13 ILE A 15 8.200 26.314 0.612 1.00 32.23 H new ATOM 258 N ALA A 16 2.577 25.924 -0.562 1.00 11.25 N ATOM 259 CA ALA A 16 1.670 25.737 -1.687 1.00 62.13 C ATOM 260 C ALA A 16 0.387 26.539 -1.498 1.00 60.21 C ATOM 261 O ALA A 16 -0.311 26.849 -2.464 1.00 22.10 O ATOM 262 CB ALA A 16 1.350 24.260 -1.867 1.00 44.35 C ATOM 0 H ALA A 16 2.728 25.087 0.001 1.00 11.25 H new ATOM 0 HA ALA A 16 2.166 26.102 -2.586 1.00 62.13 H new ATOM 0 HB1 ALA A 16 0.671 24.135 -2.711 1.00 44.35 H new ATOM 0 HB2 ALA A 16 2.271 23.709 -2.057 1.00 44.35 H new ATOM 0 HB3 ALA A 16 0.878 23.877 -0.962 1.00 44.35 H new ATOM 268 N TYR A 17 0.081 26.871 -0.249 1.00 24.21 N ATOM 269 CA TYR A 17 -1.120 27.634 0.067 1.00 51.10 C ATOM 270 C TYR A 17 -0.811 29.126 0.151 1.00 34.23 C ATOM 271 O TYR A 17 -1.687 29.965 -0.060 1.00 3.21 O ATOM 272 CB TYR A 17 -1.724 27.152 1.387 1.00 70.51 C ATOM 273 CG TYR A 17 -2.832 26.138 1.211 1.00 21.30 C ATOM 274 CD1 TYR A 17 -4.068 26.318 1.819 1.00 11.24 C ATOM 275 CD2 TYR A 17 -2.642 24.999 0.438 1.00 55.23 C ATOM 276 CE1 TYR A 17 -5.083 25.394 1.662 1.00 12.32 C ATOM 277 CE2 TYR A 17 -3.652 24.071 0.274 1.00 73.12 C ATOM 278 CZ TYR A 17 -4.871 24.273 0.888 1.00 24.32 C ATOM 279 OH TYR A 17 -5.879 23.350 0.729 1.00 65.45 O ATOM 0 H TYR A 17 0.649 26.623 0.562 1.00 24.21 H new ATOM 0 HA TYR A 17 -1.842 27.475 -0.734 1.00 51.10 H new ATOM 0 HB2 TYR A 17 -0.936 26.714 1.999 1.00 70.51 H new ATOM 0 HB3 TYR A 17 -2.112 28.011 1.934 1.00 70.51 H new ATOM 0 HD1 TYR A 17 -4.238 27.196 2.425 1.00 11.24 H new ATOM 0 HD2 TYR A 17 -1.689 24.837 -0.043 1.00 55.23 H new ATOM 0 HE1 TYR A 17 -6.037 25.549 2.143 1.00 12.32 H new ATOM 0 HE2 TYR A 17 -3.488 23.192 -0.332 1.00 73.12 H new ATOM 0 HH TYR A 17 -5.567 22.621 0.154 1.00 65.45 H new ATOM 289 N SER A 18 0.440 29.448 0.461 1.00 24.21 N ATOM 290 CA SER A 18 0.866 30.838 0.577 1.00 71.32 C ATOM 291 C SER A 18 1.163 31.431 -0.797 1.00 3.01 C ATOM 292 O SER A 18 1.097 32.646 -0.989 1.00 74.13 O ATOM 293 CB SER A 18 2.105 30.941 1.469 1.00 54.43 C ATOM 294 OG SER A 18 2.660 32.244 1.421 1.00 14.42 O ATOM 0 H SER A 18 1.177 28.765 0.637 1.00 24.21 H new ATOM 0 HA SER A 18 0.053 31.405 1.030 1.00 71.32 H new ATOM 0 HB2 SER A 18 1.839 30.693 2.497 1.00 54.43 H new ATOM 0 HB3 SER A 18 2.850 30.213 1.148 1.00 54.43 H new ATOM 0 HG SER A 18 3.449 32.285 2.000 1.00 14.42 H new ATOM 300 N LEU A 19 1.492 30.565 -1.749 1.00 53.45 N ATOM 301 CA LEU A 19 1.800 31.002 -3.107 1.00 32.11 C ATOM 302 C LEU A 19 0.528 31.128 -3.940 1.00 65.22 C ATOM 303 O LEU A 19 0.314 32.134 -4.618 1.00 24.02 O ATOM 304 CB LEU A 19 2.765 30.019 -3.773 1.00 53.51 C ATOM 305 CG LEU A 19 4.221 30.475 -3.876 1.00 71.44 C ATOM 306 CD1 LEU A 19 4.892 30.432 -2.512 1.00 74.42 C ATOM 307 CD2 LEU A 19 4.980 29.611 -4.873 1.00 50.24 C ATOM 0 H LEU A 19 1.552 29.557 -1.606 1.00 53.45 H new ATOM 0 HA LEU A 19 2.272 31.983 -3.049 1.00 32.11 H new ATOM 0 HB2 LEU A 19 2.737 29.081 -3.218 1.00 53.51 H new ATOM 0 HB3 LEU A 19 2.400 29.806 -4.778 1.00 53.51 H new ATOM 0 HG LEU A 19 4.235 31.505 -4.232 1.00 71.44 H new ATOM 0 HD11 LEU A 19 5.927 30.760 -2.605 1.00 74.42 H new ATOM 0 HD12 LEU A 19 4.363 31.092 -1.825 1.00 74.42 H new ATOM 0 HD13 LEU A 19 4.868 29.413 -2.126 1.00 74.42 H new ATOM 0 HD21 LEU A 19 6.014 29.949 -4.934 1.00 50.24 H new ATOM 0 HD22 LEU A 19 4.957 28.572 -4.545 1.00 50.24 H new ATOM 0 HD23 LEU A 19 4.513 29.693 -5.855 1.00 50.24 H new ATOM 319 N LEU A 20 -0.313 30.102 -3.884 1.00 73.41 N ATOM 320 CA LEU A 20 -1.566 30.098 -4.632 1.00 22.20 C ATOM 321 C LEU A 20 -2.560 31.088 -4.034 1.00 50.22 C ATOM 322 O LEU A 20 -3.502 31.517 -4.700 1.00 64.31 O ATOM 323 CB LEU A 20 -2.172 28.693 -4.643 1.00 43.31 C ATOM 324 CG LEU A 20 -2.666 28.186 -5.998 1.00 43.03 C ATOM 325 CD1 LEU A 20 -1.549 27.465 -6.738 1.00 12.23 C ATOM 326 CD2 LEU A 20 -3.868 27.270 -5.819 1.00 65.12 C ATOM 0 H LEU A 20 -0.151 29.262 -3.329 1.00 73.41 H new ATOM 0 HA LEU A 20 -1.350 30.402 -5.656 1.00 22.20 H new ATOM 0 HB2 LEU A 20 -1.425 27.994 -4.266 1.00 43.31 H new ATOM 0 HB3 LEU A 20 -3.008 28.674 -3.944 1.00 43.31 H new ATOM 0 HG LEU A 20 -2.974 29.044 -6.595 1.00 43.03 H new ATOM 0 HD11 LEU A 20 -1.919 27.111 -7.700 1.00 12.23 H new ATOM 0 HD12 LEU A 20 -0.717 28.151 -6.899 1.00 12.23 H new ATOM 0 HD13 LEU A 20 -1.209 26.616 -6.145 1.00 12.23 H new ATOM 0 HD21 LEU A 20 -4.206 26.919 -6.794 1.00 65.12 H new ATOM 0 HD22 LEU A 20 -3.586 26.416 -5.203 1.00 65.12 H new ATOM 0 HD23 LEU A 20 -4.674 27.818 -5.331 1.00 65.12 H new ATOM 338 N GLY A 21 -2.342 31.450 -2.773 1.00 72.42 N ATOM 339 CA GLY A 21 -3.226 32.389 -2.107 1.00 60.45 C ATOM 340 C GLY A 21 -2.974 33.822 -2.532 1.00 35.05 C ATOM 341 O GLY A 21 -3.891 34.645 -2.539 1.00 41.01 O ATOM 0 H GLY A 21 -1.569 31.110 -2.201 1.00 72.42 H new ATOM 0 HA2 GLY A 21 -4.261 32.125 -2.324 1.00 60.45 H new ATOM 0 HA3 GLY A 21 -3.095 32.305 -1.028 1.00 60.45 H new ATOM 345 N LEU A 22 -1.730 34.123 -2.884 1.00 4.11 N ATOM 346 CA LEU A 22 -1.359 35.468 -3.310 1.00 11.32 C ATOM 347 C LEU A 22 -1.257 35.550 -4.830 1.00 34.44 C ATOM 348 O LEU A 22 -1.472 36.608 -5.422 1.00 33.44 O ATOM 349 CB LEU A 22 -0.028 35.877 -2.676 1.00 34.04 C ATOM 350 CG LEU A 22 0.064 37.321 -2.181 1.00 32.24 C ATOM 351 CD1 LEU A 22 0.992 37.415 -0.980 1.00 12.14 C ATOM 352 CD2 LEU A 22 0.539 38.238 -3.298 1.00 3.23 C ATOM 0 H LEU A 22 -0.960 33.454 -2.883 1.00 4.11 H new ATOM 0 HA LEU A 22 -2.138 36.154 -2.979 1.00 11.32 H new ATOM 0 HB2 LEU A 22 0.170 35.212 -1.835 1.00 34.04 H new ATOM 0 HB3 LEU A 22 0.765 35.713 -3.406 1.00 34.04 H new ATOM 0 HG LEU A 22 -0.930 37.643 -1.872 1.00 32.24 H new ATOM 0 HD11 LEU A 22 1.045 38.450 -0.641 1.00 12.14 H new ATOM 0 HD12 LEU A 22 0.609 36.789 -0.174 1.00 12.14 H new ATOM 0 HD13 LEU A 22 1.988 37.074 -1.262 1.00 12.14 H new ATOM 0 HD21 LEU A 22 0.599 39.262 -2.928 1.00 3.23 H new ATOM 0 HD22 LEU A 22 1.524 37.917 -3.638 1.00 3.23 H new ATOM 0 HD23 LEU A 22 -0.164 38.193 -4.129 1.00 3.23 H new ATOM 364 N LYS A 23 -0.930 34.425 -5.456 1.00 73.35 N ATOM 365 CA LYS A 23 -0.803 34.366 -6.908 1.00 13.22 C ATOM 366 C LYS A 23 -2.175 34.304 -7.572 1.00 31.21 C ATOM 367 O LYS A 23 -2.307 34.556 -8.770 1.00 33.13 O ATOM 368 CB LYS A 23 0.030 33.150 -7.319 1.00 32.01 C ATOM 369 CG LYS A 23 1.507 33.286 -6.992 1.00 32.11 C ATOM 370 CD LYS A 23 2.336 33.517 -8.244 1.00 62.30 C ATOM 371 CE LYS A 23 2.460 34.998 -8.565 1.00 45.20 C ATOM 372 NZ LYS A 23 3.577 35.269 -9.512 1.00 61.34 N ATOM 0 H LYS A 23 -0.748 33.541 -4.981 1.00 73.35 H new ATOM 0 HA LYS A 23 -0.298 35.273 -7.241 1.00 13.22 H new ATOM 0 HB2 LYS A 23 -0.364 32.265 -6.820 1.00 32.01 H new ATOM 0 HB3 LYS A 23 -0.083 32.988 -8.391 1.00 32.01 H new ATOM 0 HG2 LYS A 23 1.653 34.115 -6.300 1.00 32.11 H new ATOM 0 HG3 LYS A 23 1.853 32.385 -6.486 1.00 32.11 H new ATOM 0 HD2 LYS A 23 3.329 33.089 -8.108 1.00 62.30 H new ATOM 0 HD3 LYS A 23 1.878 32.998 -9.086 1.00 62.30 H new ATOM 0 HE2 LYS A 23 1.525 35.356 -8.995 1.00 45.20 H new ATOM 0 HE3 LYS A 23 2.622 35.557 -7.643 1.00 45.20 H new ATOM 0 HZ1 LYS A 23 3.628 36.290 -9.705 1.00 61.34 H new ATOM 0 HZ2 LYS A 23 4.473 34.951 -9.092 1.00 61.34 H new ATOM 0 HZ3 LYS A 23 3.410 34.756 -10.401 1.00 61.34 H new ATOM 386 N ASP A 24 -3.193 33.968 -6.787 1.00 4.23 N ATOM 387 CA ASP A 24 -4.555 33.876 -7.298 1.00 71.54 C ATOM 388 C ASP A 24 -5.321 35.170 -7.043 1.00 45.23 C ATOM 389 O ASP A 24 -6.215 35.534 -7.807 1.00 22.43 O ATOM 390 CB ASP A 24 -5.287 32.699 -6.650 1.00 52.42 C ATOM 391 CG ASP A 24 -6.585 32.364 -7.359 1.00 21.14 C ATOM 392 OD1 ASP A 24 -7.599 32.141 -6.665 1.00 34.21 O ATOM 393 OD2 ASP A 24 -6.586 32.325 -8.607 1.00 12.25 O ATOM 0 H ASP A 24 -3.100 33.755 -5.794 1.00 4.23 H new ATOM 0 HA ASP A 24 -4.502 33.713 -8.374 1.00 71.54 H new ATOM 0 HB2 ASP A 24 -4.637 31.824 -6.655 1.00 52.42 H new ATOM 0 HB3 ASP A 24 -5.497 32.935 -5.607 1.00 52.42 H new ATOM 398 N GLN A 25 -4.963 35.860 -5.965 1.00 14.20 N ATOM 399 CA GLN A 25 -5.618 37.113 -5.609 1.00 14.30 C ATOM 400 C GLN A 25 -5.058 38.272 -6.426 1.00 44.25 C ATOM 401 O GLN A 25 -5.634 39.360 -6.458 1.00 60.50 O ATOM 402 CB GLN A 25 -5.446 37.397 -4.116 1.00 35.23 C ATOM 403 CG GLN A 25 -4.046 37.854 -3.741 1.00 12.44 C ATOM 404 CD GLN A 25 -3.817 37.864 -2.242 1.00 13.30 C ATOM 405 OE1 GLN A 25 -4.316 37.000 -1.520 1.00 51.14 O ATOM 406 NE2 GLN A 25 -3.059 38.845 -1.765 1.00 73.31 N ATOM 0 H GLN A 25 -4.224 35.573 -5.324 1.00 14.20 H new ATOM 0 HA GLN A 25 -6.680 37.014 -5.833 1.00 14.30 H new ATOM 0 HB2 GLN A 25 -6.162 38.162 -3.815 1.00 35.23 H new ATOM 0 HB3 GLN A 25 -5.688 36.496 -3.553 1.00 35.23 H new ATOM 0 HG2 GLN A 25 -3.315 37.197 -4.212 1.00 12.44 H new ATOM 0 HG3 GLN A 25 -3.876 38.855 -4.137 1.00 12.44 H new ATOM 0 HE21 GLN A 25 -2.665 39.540 -2.399 1.00 73.31 H new ATOM 0 HE22 GLN A 25 -2.870 38.903 -0.764 1.00 73.31 H new ATOM 415 N VAL A 26 -3.929 38.033 -7.087 1.00 31.50 N ATOM 416 CA VAL A 26 -3.290 39.056 -7.906 1.00 13.04 C ATOM 417 C VAL A 26 -3.345 38.690 -9.385 1.00 23.05 C ATOM 418 O VAL A 26 -2.624 37.789 -9.809 1.00 25.50 O ATOM 419 CB VAL A 26 -1.821 39.268 -7.494 1.00 72.31 C ATOM 420 CG1 VAL A 26 -1.165 40.318 -8.377 1.00 51.03 C ATOM 421 CG2 VAL A 26 -1.731 39.661 -6.027 1.00 65.53 C ATOM 0 H VAL A 26 -3.438 37.139 -7.071 1.00 31.50 H new ATOM 0 HA VAL A 26 -3.842 39.982 -7.744 1.00 13.04 H new ATOM 0 HB VAL A 26 -1.285 38.329 -7.628 1.00 72.31 H new ATOM 0 HG11 VAL A 26 -0.128 40.454 -8.071 1.00 51.03 H new ATOM 0 HG12 VAL A 26 -1.197 39.991 -9.416 1.00 51.03 H new ATOM 0 HG13 VAL A 26 -1.700 41.263 -8.278 1.00 51.03 H new ATOM 0 HG21 VAL A 26 -0.686 39.807 -5.753 1.00 65.53 H new ATOM 0 HG22 VAL A 26 -2.282 40.588 -5.864 1.00 65.53 H new ATOM 0 HG23 VAL A 26 -2.161 38.871 -5.412 1.00 65.53 H new HETATM 431 N NH2 A 27 -4.189 39.389 -10.129 1.00 42.20 N TER 434 NH2 A 27