USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 231 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -150:sc= 0.00722 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 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+ 161:sc= -0.0343 (180deg=-0.289) USER MOD Single : A 25 GLN : amide:sc= -0.0213 X(o=-0.021,f=-0.021) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.193 -3.536 -0.530 1.00 52.24 N ATOM 2 CA GLY A 1 1.245 -3.217 -1.477 1.00 64.12 C ATOM 3 C GLY A 1 1.277 -1.745 -1.836 1.00 14.33 C ATOM 4 O GLY A 1 0.272 -1.185 -2.275 1.00 53.21 O ATOM 0 H1 GLY A 1 0.214 -4.554 -0.318 1.00 52.24 H new ATOM 0 H2 GLY A 1 0.340 -2.996 0.347 1.00 52.24 H new ATOM 0 H3 GLY A 1 -0.730 -3.287 -0.939 1.00 52.24 H new ATOM 0 HA2 GLY A 1 2.208 -3.506 -1.056 1.00 64.12 H new ATOM 0 HA3 GLY A 1 1.104 -3.806 -2.383 1.00 64.12 H new ATOM 8 N ILE A 2 2.432 -1.116 -1.647 1.00 14.45 N ATOM 9 CA ILE A 2 2.589 0.301 -1.953 1.00 35.24 C ATOM 10 C ILE A 2 2.427 0.562 -3.446 1.00 70.43 C ATOM 11 O ILE A 2 1.759 1.512 -3.853 1.00 25.23 O ATOM 12 CB ILE A 2 3.963 0.826 -1.497 1.00 15.42 C ATOM 13 CG1 ILE A 2 4.157 0.577 0.000 1.00 24.31 C ATOM 14 CG2 ILE A 2 4.094 2.309 -1.814 1.00 24.53 C ATOM 15 CD1 ILE A 2 3.137 1.279 0.868 1.00 52.22 C ATOM 0 H ILE A 2 3.273 -1.565 -1.284 1.00 14.45 H new ATOM 0 HA ILE A 2 1.808 0.830 -1.408 1.00 35.24 H new ATOM 0 HB ILE A 2 4.740 0.288 -2.039 1.00 15.42 H new ATOM 0 HG12 ILE A 2 4.108 -0.495 0.191 1.00 24.31 H new ATOM 0 HG13 ILE A 2 5.155 0.907 0.288 1.00 24.31 H new ATOM 0 HG21 ILE A 2 5.070 2.666 -1.486 1.00 24.53 H new ATOM 0 HG22 ILE A 2 3.994 2.462 -2.889 1.00 24.53 H new ATOM 0 HG23 ILE A 2 3.312 2.863 -1.295 1.00 24.53 H new ATOM 0 HD11 ILE A 2 3.337 1.057 1.916 1.00 52.22 H new ATOM 0 HD12 ILE A 2 3.201 2.355 0.707 1.00 52.22 H new ATOM 0 HD13 ILE A 2 2.137 0.932 0.608 1.00 52.22 H new ATOM 27 N GLY A 3 3.042 -0.291 -4.261 1.00 2.15 N ATOM 28 CA GLY A 3 2.953 -0.137 -5.701 1.00 1.32 C ATOM 29 C GLY A 3 1.632 -0.631 -6.256 1.00 41.11 C ATOM 30 O GLY A 3 1.267 -0.310 -7.387 1.00 5.22 O ATOM 0 H GLY A 3 3.600 -1.086 -3.949 1.00 2.15 H new ATOM 0 HA2 GLY A 3 3.082 0.914 -5.960 1.00 1.32 H new ATOM 0 HA3 GLY A 3 3.769 -0.684 -6.173 1.00 1.32 H new ATOM 34 N ALA A 4 0.914 -1.416 -5.460 1.00 13.22 N ATOM 35 CA ALA A 4 -0.374 -1.955 -5.878 1.00 72.02 C ATOM 36 C ALA A 4 -1.467 -0.894 -5.795 1.00 64.31 C ATOM 37 O ALA A 4 -2.513 -1.015 -6.432 1.00 60.14 O ATOM 38 CB ALA A 4 -0.742 -3.162 -5.028 1.00 72.23 C ATOM 0 H ALA A 4 1.203 -1.693 -4.522 1.00 13.22 H new ATOM 0 HA ALA A 4 -0.288 -2.269 -6.918 1.00 72.02 H new ATOM 0 HB1 ALA A 4 -1.706 -3.554 -5.351 1.00 72.23 H new ATOM 0 HB2 ALA A 4 0.020 -3.933 -5.142 1.00 72.23 H new ATOM 0 HB3 ALA A 4 -0.804 -2.865 -3.981 1.00 72.23 H new ATOM 44 N VAL A 5 -1.217 0.145 -5.005 1.00 0.10 N ATOM 45 CA VAL A 5 -2.179 1.228 -4.839 1.00 34.42 C ATOM 46 C VAL A 5 -2.619 1.784 -6.188 1.00 74.24 C ATOM 47 O VAL A 5 -3.794 2.092 -6.392 1.00 74.11 O ATOM 48 CB VAL A 5 -1.595 2.372 -3.990 1.00 14.42 C ATOM 49 CG1 VAL A 5 -0.461 3.062 -4.732 1.00 1.53 C ATOM 50 CG2 VAL A 5 -2.684 3.368 -3.618 1.00 42.11 C ATOM 0 H VAL A 5 -0.356 0.260 -4.470 1.00 0.10 H new ATOM 0 HA VAL A 5 -3.043 0.808 -4.324 1.00 34.42 H new ATOM 0 HB VAL A 5 -1.191 1.949 -3.070 1.00 14.42 H new ATOM 0 HG11 VAL A 5 -0.061 3.868 -4.117 1.00 1.53 H new ATOM 0 HG12 VAL A 5 0.328 2.340 -4.943 1.00 1.53 H new ATOM 0 HG13 VAL A 5 -0.836 3.473 -5.669 1.00 1.53 H new ATOM 0 HG21 VAL A 5 -2.254 4.170 -3.018 1.00 42.11 H new ATOM 0 HG22 VAL A 5 -3.119 3.787 -4.525 1.00 42.11 H new ATOM 0 HG23 VAL A 5 -3.460 2.861 -3.044 1.00 42.11 H new ATOM 60 N LEU A 6 -1.669 1.910 -7.108 1.00 72.42 N ATOM 61 CA LEU A 6 -1.958 2.428 -8.441 1.00 12.54 C ATOM 62 C LEU A 6 -2.626 1.365 -9.306 1.00 72.12 C ATOM 63 O LEU A 6 -3.440 1.677 -10.176 1.00 4.40 O ATOM 64 CB LEU A 6 -0.671 2.913 -9.111 1.00 14.33 C ATOM 65 CG LEU A 6 0.500 1.930 -9.106 1.00 14.03 C ATOM 66 CD1 LEU A 6 1.046 1.744 -10.513 1.00 24.15 C ATOM 67 CD2 LEU A 6 1.595 2.410 -8.165 1.00 1.01 C ATOM 0 H LEU A 6 -0.692 1.661 -6.955 1.00 72.42 H new ATOM 0 HA LEU A 6 -2.645 3.268 -8.336 1.00 12.54 H new ATOM 0 HB2 LEU A 6 -0.898 3.171 -10.145 1.00 14.33 H new ATOM 0 HB3 LEU A 6 -0.351 3.830 -8.617 1.00 14.33 H new ATOM 0 HG LEU A 6 0.139 0.966 -8.748 1.00 14.03 H new ATOM 0 HD11 LEU A 6 1.879 1.041 -10.490 1.00 24.15 H new ATOM 0 HD12 LEU A 6 0.260 1.354 -11.160 1.00 24.15 H new ATOM 0 HD13 LEU A 6 1.391 2.703 -10.899 1.00 24.15 H new ATOM 0 HD21 LEU A 6 2.420 1.698 -8.174 1.00 1.01 H new ATOM 0 HD22 LEU A 6 1.954 3.386 -8.492 1.00 1.01 H new ATOM 0 HD23 LEU A 6 1.196 2.490 -7.154 1.00 1.01 H new ATOM 79 N LYS A 7 -2.279 0.106 -9.061 1.00 1.12 N ATOM 80 CA LYS A 7 -2.847 -1.006 -9.814 1.00 44.44 C ATOM 81 C LYS A 7 -4.319 -1.203 -9.467 1.00 42.22 C ATOM 82 O LYS A 7 -5.173 -1.263 -10.352 1.00 0.43 O ATOM 83 CB LYS A 7 -2.068 -2.292 -9.530 1.00 41.11 C ATOM 84 CG LYS A 7 -0.807 -2.437 -10.365 1.00 75.01 C ATOM 85 CD LYS A 7 0.417 -1.934 -9.619 1.00 12.30 C ATOM 86 CE LYS A 7 1.677 -2.068 -10.460 1.00 73.34 C ATOM 87 NZ LYS A 7 2.906 -2.076 -9.621 1.00 24.35 N ATOM 0 H LYS A 7 -1.606 -0.170 -8.346 1.00 1.12 H new ATOM 0 HA LYS A 7 -2.771 -0.770 -10.875 1.00 44.44 H new ATOM 0 HB2 LYS A 7 -1.799 -2.318 -8.474 1.00 41.11 H new ATOM 0 HB3 LYS A 7 -2.717 -3.148 -9.715 1.00 41.11 H new ATOM 0 HG2 LYS A 7 -0.666 -3.484 -10.633 1.00 75.01 H new ATOM 0 HG3 LYS A 7 -0.920 -1.882 -11.296 1.00 75.01 H new ATOM 0 HD2 LYS A 7 0.272 -0.890 -9.343 1.00 12.30 H new ATOM 0 HD3 LYS A 7 0.536 -2.495 -8.692 1.00 12.30 H new ATOM 0 HE2 LYS A 7 1.629 -2.988 -11.042 1.00 73.34 H new ATOM 0 HE3 LYS A 7 1.728 -1.243 -11.171 1.00 73.34 H new ATOM 0 HZ1 LYS A 7 3.697 -1.669 -10.160 1.00 24.35 H new ATOM 0 HZ2 LYS A 7 2.744 -1.511 -8.763 1.00 24.35 H new ATOM 0 HZ3 LYS A 7 3.137 -3.054 -9.353 1.00 24.35 H new ATOM 101 N VAL A 8 -4.609 -1.302 -8.174 1.00 10.22 N ATOM 102 CA VAL A 8 -5.978 -1.490 -7.710 1.00 14.53 C ATOM 103 C VAL A 8 -6.916 -0.461 -8.333 1.00 63.31 C ATOM 104 O VAL A 8 -8.113 -0.708 -8.485 1.00 62.15 O ATOM 105 CB VAL A 8 -6.070 -1.388 -6.176 1.00 11.04 C ATOM 106 CG1 VAL A 8 -5.302 -2.524 -5.518 1.00 70.52 C ATOM 107 CG2 VAL A 8 -5.553 -0.039 -5.700 1.00 12.24 C ATOM 0 H VAL A 8 -3.914 -1.255 -7.429 1.00 10.22 H new ATOM 0 HA VAL A 8 -6.282 -2.490 -8.020 1.00 14.53 H new ATOM 0 HB VAL A 8 -7.117 -1.473 -5.886 1.00 11.04 H new ATOM 0 HG11 VAL A 8 -5.378 -2.435 -4.434 1.00 70.52 H new ATOM 0 HG12 VAL A 8 -5.722 -3.479 -5.834 1.00 70.52 H new ATOM 0 HG13 VAL A 8 -4.254 -2.474 -5.813 1.00 70.52 H new ATOM 0 HG21 VAL A 8 -5.625 0.016 -4.614 1.00 12.24 H new ATOM 0 HG22 VAL A 8 -4.512 0.078 -6.001 1.00 12.24 H new ATOM 0 HG23 VAL A 8 -6.151 0.757 -6.144 1.00 12.24 H new ATOM 117 N LEU A 9 -6.364 0.692 -8.693 1.00 10.44 N ATOM 118 CA LEU A 9 -7.151 1.760 -9.301 1.00 24.11 C ATOM 119 C LEU A 9 -7.926 1.244 -10.509 1.00 42.31 C ATOM 120 O LEU A 9 -9.052 1.670 -10.766 1.00 55.11 O ATOM 121 CB LEU A 9 -6.240 2.916 -9.720 1.00 33.40 C ATOM 122 CG LEU A 9 -5.303 3.457 -8.640 1.00 41.21 C ATOM 123 CD1 LEU A 9 -4.624 4.733 -9.114 1.00 22.13 C ATOM 124 CD2 LEU A 9 -6.066 3.706 -7.347 1.00 60.51 C ATOM 0 H LEU A 9 -5.375 0.912 -8.575 1.00 10.44 H new ATOM 0 HA LEU A 9 -7.866 2.119 -8.560 1.00 24.11 H new ATOM 0 HB2 LEU A 9 -5.636 2.588 -10.566 1.00 33.40 H new ATOM 0 HB3 LEU A 9 -6.866 3.735 -10.074 1.00 33.40 H new ATOM 0 HG LEU A 9 -4.534 2.710 -8.446 1.00 41.21 H new ATOM 0 HD11 LEU A 9 -3.961 5.104 -8.333 1.00 22.13 H new ATOM 0 HD12 LEU A 9 -4.044 4.524 -10.013 1.00 22.13 H new ATOM 0 HD13 LEU A 9 -5.380 5.486 -9.336 1.00 22.13 H new ATOM 0 HD21 LEU A 9 -5.383 4.091 -6.590 1.00 60.51 H new ATOM 0 HD22 LEU A 9 -6.857 4.434 -7.526 1.00 60.51 H new ATOM 0 HD23 LEU A 9 -6.505 2.771 -6.998 1.00 60.51 H new ATOM 136 N THR A 10 -7.316 0.322 -11.248 1.00 1.51 N ATOM 137 CA THR A 10 -7.949 -0.252 -12.428 1.00 64.42 C ATOM 138 C THR A 10 -8.730 -1.512 -12.074 1.00 74.33 C ATOM 139 O THR A 10 -9.770 -1.799 -12.670 1.00 2.15 O ATOM 140 CB THR A 10 -6.909 -0.594 -13.512 1.00 72.54 C ATOM 141 OG1 THR A 10 -6.123 0.562 -13.820 1.00 10.23 O ATOM 142 CG2 THR A 10 -7.591 -1.101 -14.775 1.00 4.23 C ATOM 0 H THR A 10 -6.384 -0.043 -11.050 1.00 1.51 H new ATOM 0 HA THR A 10 -8.635 0.500 -12.817 1.00 64.42 H new ATOM 0 HB THR A 10 -6.261 -1.381 -13.127 1.00 72.54 H new ATOM 0 HG1 THR A 10 -5.464 0.335 -14.509 1.00 10.23 H new ATOM 0 HG21 THR A 10 -6.837 -1.336 -15.526 1.00 4.23 H new ATOM 0 HG22 THR A 10 -8.165 -1.998 -14.543 1.00 4.23 H new ATOM 0 HG23 THR A 10 -8.260 -0.332 -15.161 1.00 4.23 H new ATOM 150 N THR A 11 -8.225 -2.263 -11.101 1.00 21.14 N ATOM 151 CA THR A 11 -8.876 -3.493 -10.667 1.00 63.15 C ATOM 152 C THR A 11 -10.199 -3.199 -9.971 1.00 12.14 C ATOM 153 O THR A 11 -11.075 -4.059 -9.893 1.00 15.24 O ATOM 154 CB THR A 11 -7.975 -4.300 -9.714 1.00 4.24 C ATOM 155 OG1 THR A 11 -6.678 -4.476 -10.296 1.00 74.11 O ATOM 156 CG2 THR A 11 -8.588 -5.658 -9.409 1.00 31.02 C ATOM 0 H THR A 11 -7.366 -2.041 -10.598 1.00 21.14 H new ATOM 0 HA THR A 11 -9.064 -4.084 -11.563 1.00 63.15 H new ATOM 0 HB THR A 11 -7.881 -3.744 -8.781 1.00 4.24 H new ATOM 0 HG1 THR A 11 -6.111 -4.989 -9.683 1.00 74.11 H new ATOM 0 HG21 THR A 11 -7.933 -6.209 -8.734 1.00 31.02 H new ATOM 0 HG22 THR A 11 -9.561 -5.520 -8.938 1.00 31.02 H new ATOM 0 HG23 THR A 11 -8.709 -6.219 -10.336 1.00 31.02 H new ATOM 164 N GLY A 12 -10.338 -1.977 -9.465 1.00 50.23 N ATOM 165 CA GLY A 12 -11.559 -1.591 -8.782 1.00 3.12 C ATOM 166 C GLY A 12 -12.714 -1.372 -9.738 1.00 52.10 C ATOM 167 O GLY A 12 -13.878 -1.415 -9.337 1.00 72.14 O ATOM 0 H GLY A 12 -9.627 -1.248 -9.516 1.00 50.23 H new ATOM 0 HA2 GLY A 12 -11.829 -2.364 -8.062 1.00 3.12 H new ATOM 0 HA3 GLY A 12 -11.381 -0.676 -8.216 1.00 3.12 H new ATOM 171 N LEU A 13 -12.394 -1.134 -11.005 1.00 73.43 N ATOM 172 CA LEU A 13 -13.415 -0.906 -12.022 1.00 51.21 C ATOM 173 C LEU A 13 -14.276 -2.150 -12.219 1.00 42.41 C ATOM 174 O LEU A 13 -15.496 -2.122 -12.056 1.00 22.52 O ATOM 175 CB LEU A 13 -12.763 -0.508 -13.347 1.00 42.13 C ATOM 176 CG LEU A 13 -13.515 -0.916 -14.615 1.00 24.13 C ATOM 177 CD1 LEU A 13 -14.881 -0.250 -14.663 1.00 1.13 C ATOM 178 CD2 LEU A 13 -12.703 -0.563 -15.853 1.00 34.41 C ATOM 0 H LEU A 13 -11.436 -1.094 -11.353 1.00 73.43 H new ATOM 0 HA LEU A 13 -14.057 -0.093 -11.681 1.00 51.21 H new ATOM 0 HB2 LEU A 13 -12.637 0.575 -13.356 1.00 42.13 H new ATOM 0 HB3 LEU A 13 -11.765 -0.945 -13.384 1.00 42.13 H new ATOM 0 HG LEU A 13 -13.661 -1.996 -14.597 1.00 24.13 H new ATOM 0 HD11 LEU A 13 -15.401 -0.552 -15.572 1.00 1.13 H new ATOM 0 HD12 LEU A 13 -15.464 -0.553 -13.793 1.00 1.13 H new ATOM 0 HD13 LEU A 13 -14.758 0.833 -14.658 1.00 1.13 H new ATOM 0 HD21 LEU A 13 -13.253 -0.860 -16.746 1.00 34.41 H new ATOM 0 HD22 LEU A 13 -12.526 0.512 -15.877 1.00 34.41 H new ATOM 0 HD23 LEU A 13 -11.748 -1.088 -15.824 1.00 34.41 H new ATOM 190 N PRO A 14 -13.627 -3.268 -12.576 1.00 51.24 N ATOM 191 CA PRO A 14 -14.313 -4.544 -12.800 1.00 52.35 C ATOM 192 C PRO A 14 -14.847 -5.150 -11.507 1.00 51.31 C ATOM 193 O PRO A 14 -15.811 -5.915 -11.521 1.00 1.23 O ATOM 194 CB PRO A 14 -13.220 -5.434 -13.397 1.00 74.20 C ATOM 195 CG PRO A 14 -11.943 -4.855 -12.894 1.00 33.22 C ATOM 196 CD PRO A 14 -12.174 -3.373 -12.789 1.00 3.12 C ATOM 0 HA PRO A 14 -15.187 -4.430 -13.442 1.00 52.35 H new ATOM 0 HB2 PRO A 14 -13.337 -6.470 -13.080 1.00 74.20 H new ATOM 0 HB3 PRO A 14 -13.256 -5.428 -14.486 1.00 74.20 H new ATOM 0 HG2 PRO A 14 -11.677 -5.278 -11.925 1.00 33.22 H new ATOM 0 HG3 PRO A 14 -11.120 -5.075 -13.574 1.00 33.22 H new ATOM 0 HD2 PRO A 14 -11.614 -2.937 -11.962 1.00 3.12 H new ATOM 0 HD3 PRO A 14 -11.862 -2.853 -13.695 1.00 3.12 H new ATOM 204 N ALA A 15 -14.215 -4.802 -10.391 1.00 62.20 N ATOM 205 CA ALA A 15 -14.628 -5.310 -9.089 1.00 34.21 C ATOM 206 C ALA A 15 -15.785 -4.493 -8.523 1.00 5.13 C ATOM 207 O ALA A 15 -16.590 -4.997 -7.739 1.00 24.43 O ATOM 208 CB ALA A 15 -13.453 -5.305 -8.123 1.00 21.12 C ATOM 0 H ALA A 15 -13.415 -4.170 -10.363 1.00 62.20 H new ATOM 0 HA ALA A 15 -14.972 -6.336 -9.219 1.00 34.21 H new ATOM 0 HB1 ALA A 15 -13.776 -5.687 -7.155 1.00 21.12 H new ATOM 0 HB2 ALA A 15 -12.657 -5.938 -8.515 1.00 21.12 H new ATOM 0 HB3 ALA A 15 -13.083 -4.287 -8.006 1.00 21.12 H new ATOM 214 N LEU A 16 -15.861 -3.229 -8.923 1.00 52.34 N ATOM 215 CA LEU A 16 -16.919 -2.340 -8.455 1.00 74.42 C ATOM 216 C LEU A 16 -18.292 -2.872 -8.854 1.00 55.40 C ATOM 217 O LEU A 16 -19.132 -3.154 -7.999 1.00 11.44 O ATOM 218 CB LEU A 16 -16.720 -0.934 -9.022 1.00 43.22 C ATOM 219 CG LEU A 16 -17.874 0.046 -8.810 1.00 35.42 C ATOM 220 CD1 LEU A 16 -17.376 1.324 -8.154 1.00 34.03 C ATOM 221 CD2 LEU A 16 -18.561 0.355 -10.132 1.00 52.20 C ATOM 0 H LEU A 16 -15.203 -2.796 -9.571 1.00 52.34 H new ATOM 0 HA LEU A 16 -16.868 -2.296 -7.367 1.00 74.42 H new ATOM 0 HB2 LEU A 16 -15.822 -0.508 -8.575 1.00 43.22 H new ATOM 0 HB3 LEU A 16 -16.534 -1.019 -10.093 1.00 43.22 H new ATOM 0 HG LEU A 16 -18.602 -0.419 -8.145 1.00 35.42 H new ATOM 0 HD11 LEU A 16 -18.212 2.009 -8.011 1.00 34.03 H new ATOM 0 HD12 LEU A 16 -16.931 1.087 -7.187 1.00 34.03 H new ATOM 0 HD13 LEU A 16 -16.627 1.793 -8.793 1.00 34.03 H new ATOM 0 HD21 LEU A 16 -19.380 1.054 -9.962 1.00 52.20 H new ATOM 0 HD22 LEU A 16 -17.842 0.799 -10.821 1.00 52.20 H new ATOM 0 HD23 LEU A 16 -18.954 -0.566 -10.562 1.00 52.20 H new ATOM 233 N ILE A 17 -18.513 -3.007 -10.157 1.00 62.43 N ATOM 234 CA ILE A 17 -19.783 -3.508 -10.669 1.00 24.13 C ATOM 235 C ILE A 17 -19.953 -4.992 -10.360 1.00 42.24 C ATOM 236 O ILE A 17 -21.071 -5.477 -10.192 1.00 75.12 O ATOM 237 CB ILE A 17 -19.901 -3.294 -12.189 1.00 64.53 C ATOM 238 CG1 ILE A 17 -19.060 -4.331 -12.939 1.00 15.33 C ATOM 239 CG2 ILE A 17 -19.468 -1.884 -12.561 1.00 65.22 C ATOM 240 CD1 ILE A 17 -17.571 -4.085 -12.843 1.00 10.43 C ATOM 0 H ILE A 17 -17.829 -2.776 -10.878 1.00 62.43 H new ATOM 0 HA ILE A 17 -20.570 -2.943 -10.169 1.00 24.13 H new ATOM 0 HB ILE A 17 -20.944 -3.421 -12.479 1.00 64.53 H new ATOM 0 HG12 ILE A 17 -19.283 -5.322 -12.544 1.00 15.33 H new ATOM 0 HG13 ILE A 17 -19.353 -4.334 -13.989 1.00 15.33 H new ATOM 0 HG21 ILE A 17 -19.557 -1.748 -13.639 1.00 65.22 H new ATOM 0 HG22 ILE A 17 -20.105 -1.161 -12.050 1.00 65.22 H new ATOM 0 HG23 ILE A 17 -18.432 -1.730 -12.261 1.00 65.22 H new ATOM 0 HD11 ILE A 17 -17.038 -4.858 -13.397 1.00 10.43 H new ATOM 0 HD12 ILE A 17 -17.336 -3.108 -13.265 1.00 10.43 H new ATOM 0 HD13 ILE A 17 -17.264 -4.112 -11.797 1.00 10.43 H new ATOM 252 N SER A 18 -18.835 -5.707 -10.286 1.00 60.21 N ATOM 253 CA SER A 18 -18.860 -7.137 -10.000 1.00 0.24 C ATOM 254 C SER A 18 -19.550 -7.412 -8.667 1.00 54.22 C ATOM 255 O SER A 18 -20.164 -8.462 -8.479 1.00 61.30 O ATOM 256 CB SER A 18 -17.437 -7.698 -9.975 1.00 71.52 C ATOM 257 OG SER A 18 -17.408 -8.989 -9.391 1.00 74.44 O ATOM 0 H SER A 18 -17.901 -5.320 -10.420 1.00 60.21 H new ATOM 0 HA SER A 18 -19.424 -7.631 -10.791 1.00 0.24 H new ATOM 0 HB2 SER A 18 -17.044 -7.746 -10.990 1.00 71.52 H new ATOM 0 HB3 SER A 18 -16.788 -7.027 -9.413 1.00 71.52 H new ATOM 0 HG SER A 18 -16.488 -9.326 -9.388 1.00 74.44 H new ATOM 263 N TRP A 19 -19.445 -6.461 -7.746 1.00 51.45 N ATOM 264 CA TRP A 19 -20.059 -6.599 -6.431 1.00 30.53 C ATOM 265 C TRP A 19 -21.577 -6.679 -6.544 1.00 54.31 C ATOM 266 O TRP A 19 -22.204 -7.579 -5.985 1.00 13.12 O ATOM 267 CB TRP A 19 -19.663 -5.425 -5.534 1.00 23.51 C ATOM 268 CG TRP A 19 -20.200 -5.536 -4.139 1.00 4.00 C ATOM 269 CD1 TRP A 19 -21.470 -5.254 -3.725 1.00 51.20 C ATOM 270 CD2 TRP A 19 -19.480 -5.957 -2.975 1.00 14.12 C ATOM 271 NE1 TRP A 19 -21.584 -5.474 -2.373 1.00 40.05 N ATOM 272 CE2 TRP A 19 -20.378 -5.907 -1.890 1.00 4.40 C ATOM 273 CE3 TRP A 19 -18.167 -6.373 -2.743 1.00 63.53 C ATOM 274 CZ2 TRP A 19 -20.001 -6.256 -0.596 1.00 2.01 C ATOM 275 CZ3 TRP A 19 -17.794 -6.720 -1.458 1.00 53.54 C ATOM 276 CH2 TRP A 19 -18.708 -6.660 -0.398 1.00 54.11 C ATOM 0 H TRP A 19 -18.940 -5.586 -7.886 1.00 51.45 H new ATOM 0 HA TRP A 19 -19.698 -7.526 -5.985 1.00 30.53 H new ATOM 0 HB2 TRP A 19 -18.576 -5.359 -5.493 1.00 23.51 H new ATOM 0 HB3 TRP A 19 -20.022 -4.498 -5.981 1.00 23.51 H new ATOM 0 HD1 TRP A 19 -22.268 -4.909 -4.366 1.00 51.20 H new ATOM 0 HE1 TRP A 19 -22.430 -5.337 -1.819 1.00 40.05 H new ATOM 0 HE3 TRP A 19 -17.455 -6.423 -3.554 1.00 63.53 H new ATOM 0 HZ2 TRP A 19 -20.704 -6.210 0.223 1.00 2.01 H new ATOM 0 HZ3 TRP A 19 -16.781 -7.043 -1.268 1.00 53.54 H new ATOM 0 HH2 TRP A 19 -18.386 -6.938 0.595 1.00 54.11 H new ATOM 287 N ILE A 20 -22.162 -5.732 -7.271 1.00 33.35 N ATOM 288 CA ILE A 20 -23.607 -5.697 -7.457 1.00 75.24 C ATOM 289 C ILE A 20 -24.064 -6.789 -8.419 1.00 51.45 C ATOM 290 O ILE A 20 -25.168 -7.320 -8.295 1.00 40.53 O ATOM 291 CB ILE A 20 -24.073 -4.330 -7.992 1.00 1.21 C ATOM 292 CG1 ILE A 20 -25.587 -4.332 -8.211 1.00 72.14 C ATOM 293 CG2 ILE A 20 -23.345 -3.991 -9.284 1.00 54.23 C ATOM 294 CD1 ILE A 20 -26.216 -2.961 -8.099 1.00 51.03 C ATOM 0 H ILE A 20 -21.658 -4.980 -7.740 1.00 33.35 H new ATOM 0 HA ILE A 20 -24.055 -5.867 -6.478 1.00 75.24 H new ATOM 0 HB ILE A 20 -23.834 -3.566 -7.252 1.00 1.21 H new ATOM 0 HG12 ILE A 20 -25.803 -4.742 -9.198 1.00 72.14 H new ATOM 0 HG13 ILE A 20 -26.051 -4.996 -7.481 1.00 72.14 H new ATOM 0 HG21 ILE A 20 -23.685 -3.022 -9.650 1.00 54.23 H new ATOM 0 HG22 ILE A 20 -22.272 -3.952 -9.097 1.00 54.23 H new ATOM 0 HG23 ILE A 20 -23.556 -4.755 -10.032 1.00 54.23 H new ATOM 0 HD11 ILE A 20 -27.290 -3.039 -8.266 1.00 51.03 H new ATOM 0 HD12 ILE A 20 -26.032 -2.556 -7.104 1.00 51.03 H new ATOM 0 HD13 ILE A 20 -25.780 -2.298 -8.847 1.00 51.03 H new ATOM 306 N LYS A 21 -23.207 -7.121 -9.379 1.00 4.15 N ATOM 307 CA LYS A 21 -23.519 -8.152 -10.361 1.00 41.33 C ATOM 308 C LYS A 21 -23.740 -9.500 -9.684 1.00 21.33 C ATOM 309 O LYS A 21 -24.775 -10.139 -9.875 1.00 22.15 O ATOM 310 CB LYS A 21 -22.390 -8.264 -11.389 1.00 35.10 C ATOM 311 CG LYS A 21 -22.414 -7.168 -12.440 1.00 5.20 C ATOM 312 CD LYS A 21 -23.724 -7.161 -13.209 1.00 42.55 C ATOM 313 CE LYS A 21 -23.500 -6.887 -14.689 1.00 2.22 C ATOM 314 NZ LYS A 21 -23.072 -8.111 -15.421 1.00 3.12 N ATOM 0 H LYS A 21 -22.290 -6.690 -9.498 1.00 4.15 H new ATOM 0 HA LYS A 21 -24.439 -7.867 -10.870 1.00 41.33 H new ATOM 0 HB2 LYS A 21 -21.432 -8.236 -10.869 1.00 35.10 H new ATOM 0 HB3 LYS A 21 -22.456 -9.233 -11.885 1.00 35.10 H new ATOM 0 HG2 LYS A 21 -22.267 -6.200 -11.961 1.00 5.20 H new ATOM 0 HG3 LYS A 21 -21.585 -7.309 -13.133 1.00 5.20 H new ATOM 0 HD2 LYS A 21 -24.224 -8.122 -13.087 1.00 42.55 H new ATOM 0 HD3 LYS A 21 -24.387 -6.402 -12.794 1.00 42.55 H new ATOM 0 HE2 LYS A 21 -24.420 -6.503 -15.130 1.00 2.22 H new ATOM 0 HE3 LYS A 21 -22.743 -6.111 -14.804 1.00 2.22 H new ATOM 0 HZ1 LYS A 21 -22.930 -7.883 -16.426 1.00 3.12 H new ATOM 0 HZ2 LYS A 21 -22.181 -8.464 -15.017 1.00 3.12 H new ATOM 0 HZ3 LYS A 21 -23.806 -8.843 -15.333 1.00 3.12 H new ATOM 328 N ARG A 22 -22.762 -9.927 -8.891 1.00 42.43 N ATOM 329 CA ARG A 22 -22.850 -11.199 -8.185 1.00 73.13 C ATOM 330 C ARG A 22 -24.114 -11.261 -7.332 1.00 3.31 C ATOM 331 O ARG A 22 -24.644 -12.339 -7.065 1.00 31.30 O ATOM 332 CB ARG A 22 -21.617 -11.405 -7.305 1.00 5.04 C ATOM 333 CG ARG A 22 -21.471 -10.364 -6.207 1.00 13.22 C ATOM 334 CD ARG A 22 -20.547 -10.847 -5.100 1.00 13.32 C ATOM 335 NE ARG A 22 -19.155 -10.487 -5.354 1.00 23.44 N ATOM 336 CZ ARG A 22 -18.178 -10.661 -4.470 1.00 12.21 C ATOM 337 NH1 ARG A 22 -18.441 -11.186 -3.281 1.00 61.02 N ATOM 338 NH2 ARG A 22 -16.936 -10.309 -4.775 1.00 3.12 N ATOM 0 H ARG A 22 -21.899 -9.410 -8.722 1.00 42.43 H new ATOM 0 HA ARG A 22 -22.894 -11.996 -8.928 1.00 73.13 H new ATOM 0 HB2 ARG A 22 -21.666 -12.395 -6.851 1.00 5.04 H new ATOM 0 HB3 ARG A 22 -20.726 -11.386 -7.933 1.00 5.04 H new ATOM 0 HG2 ARG A 22 -21.080 -9.439 -6.631 1.00 13.22 H new ATOM 0 HG3 ARG A 22 -22.451 -10.134 -5.790 1.00 13.22 H new ATOM 0 HD2 ARG A 22 -20.865 -10.418 -4.150 1.00 13.32 H new ATOM 0 HD3 ARG A 22 -20.630 -11.930 -5.005 1.00 13.32 H new ATOM 0 HE ARG A 22 -18.920 -10.080 -6.259 1.00 23.44 H new ATOM 0 HH11 ARG A 22 -19.395 -11.457 -3.043 1.00 61.02 H new ATOM 0 HH12 ARG A 22 -17.689 -11.318 -2.604 1.00 61.02 H new ATOM 0 HH21 ARG A 22 -16.730 -9.904 -5.688 1.00 3.12 H new ATOM 0 HH22 ARG A 22 -16.187 -10.443 -4.096 1.00 3.12 H new ATOM 352 N LYS A 23 -24.591 -10.096 -6.906 1.00 21.12 N ATOM 353 CA LYS A 23 -25.792 -10.016 -6.083 1.00 50.21 C ATOM 354 C LYS A 23 -26.985 -10.641 -6.800 1.00 1.55 C ATOM 355 O LYS A 23 -27.613 -11.567 -6.287 1.00 15.43 O ATOM 356 CB LYS A 23 -26.099 -8.558 -5.734 1.00 55.22 C ATOM 357 CG LYS A 23 -26.984 -8.399 -4.510 1.00 0.13 C ATOM 358 CD LYS A 23 -26.160 -8.242 -3.243 1.00 4.40 C ATOM 359 CE LYS A 23 -25.623 -6.826 -3.099 1.00 51.43 C ATOM 360 NZ LYS A 23 -26.711 -5.846 -2.827 1.00 4.54 N ATOM 0 H LYS A 23 -24.164 -9.194 -7.117 1.00 21.12 H new ATOM 0 HA LYS A 23 -25.611 -10.573 -5.164 1.00 50.21 H new ATOM 0 HB2 LYS A 23 -25.161 -8.028 -5.565 1.00 55.22 H new ATOM 0 HB3 LYS A 23 -26.584 -8.083 -6.587 1.00 55.22 H new ATOM 0 HG2 LYS A 23 -27.628 -7.529 -4.636 1.00 0.13 H new ATOM 0 HG3 LYS A 23 -27.636 -9.267 -4.416 1.00 0.13 H new ATOM 0 HD2 LYS A 23 -26.773 -8.490 -2.376 1.00 4.40 H new ATOM 0 HD3 LYS A 23 -25.329 -8.948 -3.258 1.00 4.40 H new ATOM 0 HE2 LYS A 23 -24.895 -6.794 -2.289 1.00 51.43 H new ATOM 0 HE3 LYS A 23 -25.098 -6.542 -4.011 1.00 51.43 H new ATOM 0 HZ1 LYS A 23 -26.304 -4.978 -2.423 1.00 4.54 H new ATOM 0 HZ2 LYS A 23 -27.202 -5.617 -3.715 1.00 4.54 H new ATOM 0 HZ3 LYS A 23 -27.388 -6.257 -2.153 1.00 4.54 H new ATOM 374 N ARG A 24 -27.290 -10.129 -7.988 1.00 12.14 N ATOM 375 CA ARG A 24 -28.408 -10.637 -8.774 1.00 64.41 C ATOM 376 C ARG A 24 -27.945 -11.731 -9.732 1.00 62.11 C ATOM 377 O ARG A 24 -28.300 -12.899 -9.574 1.00 10.45 O ATOM 378 CB ARG A 24 -29.065 -9.501 -9.560 1.00 21.05 C ATOM 379 CG ARG A 24 -29.155 -8.197 -8.784 1.00 32.12 C ATOM 380 CD ARG A 24 -30.549 -7.594 -8.868 1.00 44.15 C ATOM 381 NE ARG A 24 -30.917 -7.259 -10.241 1.00 55.03 N ATOM 382 CZ ARG A 24 -32.119 -6.814 -10.592 1.00 1.55 C ATOM 383 NH1 ARG A 24 -33.062 -6.650 -9.674 1.00 53.04 N ATOM 384 NH2 ARG A 24 -32.378 -6.530 -11.862 1.00 34.14 N ATOM 0 H ARG A 24 -26.779 -9.363 -8.427 1.00 12.14 H new ATOM 0 HA ARG A 24 -29.139 -11.064 -8.087 1.00 64.41 H new ATOM 0 HB2 ARG A 24 -28.500 -9.330 -10.477 1.00 21.05 H new ATOM 0 HB3 ARG A 24 -30.068 -9.808 -9.856 1.00 21.05 H new ATOM 0 HG2 ARG A 24 -28.897 -8.375 -7.740 1.00 32.12 H new ATOM 0 HG3 ARG A 24 -28.426 -7.488 -9.176 1.00 32.12 H new ATOM 0 HD2 ARG A 24 -31.274 -8.298 -8.460 1.00 44.15 H new ATOM 0 HD3 ARG A 24 -30.594 -6.696 -8.251 1.00 44.15 H new ATOM 0 HE ARG A 24 -30.213 -7.373 -10.970 1.00 55.03 H new ATOM 0 HH11 ARG A 24 -32.865 -6.866 -8.697 1.00 53.04 H new ATOM 0 HH12 ARG A 24 -33.984 -6.308 -9.945 1.00 53.04 H new ATOM 0 HH21 ARG A 24 -31.654 -6.653 -12.570 1.00 34.14 H new ATOM 0 HH22 ARG A 24 -33.301 -6.189 -12.130 1.00 34.14 H new ATOM 398 N GLN A 25 -27.151 -11.344 -10.726 1.00 14.44 N ATOM 399 CA GLN A 25 -26.642 -12.291 -11.709 1.00 63.45 C ATOM 400 C GLN A 25 -25.367 -12.963 -11.209 1.00 41.31 C ATOM 401 O GLN A 25 -24.931 -12.726 -10.083 1.00 14.12 O ATOM 402 CB GLN A 25 -26.372 -11.584 -13.038 1.00 44.53 C ATOM 403 CG GLN A 25 -27.242 -12.082 -14.181 1.00 4.01 C ATOM 404 CD GLN A 25 -28.716 -11.817 -13.950 1.00 53.12 C ATOM 405 OE1 GLN A 25 -29.472 -12.720 -13.589 1.00 50.41 O ATOM 406 NE2 GLN A 25 -29.134 -10.574 -14.158 1.00 12.33 N ATOM 0 H GLN A 25 -26.847 -10.381 -10.871 1.00 14.44 H new ATOM 0 HA GLN A 25 -27.400 -13.059 -11.862 1.00 63.45 H new ATOM 0 HB2 GLN A 25 -26.533 -10.514 -12.910 1.00 44.53 H new ATOM 0 HB3 GLN A 25 -25.324 -11.719 -13.305 1.00 44.53 H new ATOM 0 HG2 GLN A 25 -26.931 -11.599 -15.107 1.00 4.01 H new ATOM 0 HG3 GLN A 25 -27.085 -13.153 -14.312 1.00 4.01 H new ATOM 0 HE21 GLN A 25 -28.473 -9.857 -14.457 1.00 12.33 H new ATOM 0 HE22 GLN A 25 -30.116 -10.336 -14.019 1.00 12.33 H new ATOM 415 N GLN A 26 -24.775 -13.801 -12.054 1.00 4.32 N ATOM 416 CA GLN A 26 -23.550 -14.507 -11.696 1.00 12.12 C ATOM 417 C GLN A 26 -22.422 -13.524 -11.400 1.00 63.55 C ATOM 418 O GLN A 26 -22.595 -12.311 -11.517 1.00 3.44 O ATOM 419 CB GLN A 26 -23.135 -15.455 -12.822 1.00 53.02 C ATOM 420 CG GLN A 26 -22.174 -16.545 -12.377 1.00 3.11 C ATOM 421 CD GLN A 26 -21.994 -17.628 -13.422 1.00 54.14 C ATOM 422 OE1 GLN A 26 -21.063 -17.583 -14.226 1.00 44.11 O ATOM 423 NE2 GLN A 26 -22.888 -18.610 -13.417 1.00 53.12 N ATOM 0 H GLN A 26 -25.123 -14.008 -12.990 1.00 4.32 H new ATOM 0 HA GLN A 26 -23.746 -15.089 -10.795 1.00 12.12 H new ATOM 0 HB2 GLN A 26 -24.027 -15.919 -13.243 1.00 53.02 H new ATOM 0 HB3 GLN A 26 -22.670 -14.876 -13.620 1.00 53.02 H new ATOM 0 HG2 GLN A 26 -21.205 -16.099 -12.151 1.00 3.11 H new ATOM 0 HG3 GLN A 26 -22.542 -16.994 -11.454 1.00 3.11 H new ATOM 0 HE21 GLN A 26 -23.644 -18.608 -12.732 1.00 53.12 H new ATOM 0 HE22 GLN A 26 -22.819 -19.366 -14.098 1.00 53.12 H new TER 432 GLN A 26