USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 228 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 Set 1.1: A 23 LYS NZ :NH3+ -113:sc= 1.22 (180deg=0) USER MOD Set 1.2: A 26 GLN : amide:sc= 0.954 K(o=2.2,f=-9.8!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -166:sc= -0.425 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 168:sc= -0.0182 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.228 X(o=-0.23,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 2.419 -3.412 -5.132 1.00 1.00 N ATOM 11 CA ILE A 2 1.082 -3.394 -5.826 1.00 1.00 C ATOM 12 C ILE A 2 0.192 -2.195 -5.433 1.00 1.00 C ATOM 13 O ILE A 2 -0.628 -1.761 -6.218 1.00 1.00 O ATOM 14 CB ILE A 2 0.350 -4.732 -5.502 1.00 1.00 C ATOM 15 CG1 ILE A 2 0.536 -5.142 -4.007 1.00 1.00 C ATOM 16 CG2 ILE A 2 0.928 -5.839 -6.417 1.00 1.00 C ATOM 17 CD1 ILE A 2 -0.536 -6.182 -3.604 1.00 1.00 C ATOM 0 HA ILE A 2 1.265 -3.286 -6.895 1.00 1.00 H new ATOM 0 HB ILE A 2 -0.717 -4.599 -5.678 1.00 1.00 H new ATOM 0 HG12 ILE A 2 1.532 -5.558 -3.857 1.00 1.00 H new ATOM 0 HG13 ILE A 2 0.459 -4.262 -3.368 1.00 1.00 H new ATOM 0 HG21 ILE A 2 0.428 -6.784 -6.205 1.00 1.00 H new ATOM 0 HG22 ILE A 2 0.767 -5.569 -7.461 1.00 1.00 H new ATOM 0 HG23 ILE A 2 1.997 -5.944 -6.230 1.00 1.00 H new ATOM 0 HD11 ILE A 2 -0.397 -6.461 -2.560 1.00 1.00 H new ATOM 0 HD12 ILE A 2 -1.529 -5.751 -3.736 1.00 1.00 H new ATOM 0 HD13 ILE A 2 -0.438 -7.067 -4.232 1.00 1.00 H new ATOM 29 N GLY A 3 0.400 -1.718 -4.230 1.00 1.00 N ATOM 30 CA GLY A 3 -0.342 -0.551 -3.624 1.00 1.00 C ATOM 31 C GLY A 3 -1.290 0.213 -4.557 1.00 1.00 C ATOM 32 O GLY A 3 -2.494 0.170 -4.393 1.00 1.00 O ATOM 0 H GLY A 3 1.098 -2.114 -3.601 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -0.920 -0.917 -2.775 1.00 1.00 H new ATOM 0 HA3 GLY A 3 0.391 0.153 -3.231 1.00 1.00 H new ATOM 36 N ALA A 4 -0.714 0.902 -5.506 1.00 1.00 N ATOM 37 CA ALA A 4 -1.531 1.692 -6.485 1.00 1.00 C ATOM 38 C ALA A 4 -1.665 0.937 -7.813 1.00 1.00 C ATOM 39 O ALA A 4 -2.579 1.175 -8.576 1.00 1.00 O ATOM 40 CB ALA A 4 -0.850 3.046 -6.727 1.00 1.00 C ATOM 0 H ALA A 4 0.295 0.954 -5.649 1.00 1.00 H new ATOM 0 HA ALA A 4 -2.529 1.844 -6.074 1.00 1.00 H new ATOM 0 HB1 ALA A 4 -1.438 3.627 -7.438 1.00 1.00 H new ATOM 0 HB2 ALA A 4 -0.778 3.590 -5.785 1.00 1.00 H new ATOM 0 HB3 ALA A 4 0.150 2.884 -7.130 1.00 1.00 H new ATOM 46 N VAL A 5 -0.748 0.038 -8.043 1.00 1.00 N ATOM 47 CA VAL A 5 -0.732 -0.786 -9.294 1.00 1.00 C ATOM 48 C VAL A 5 -2.074 -1.509 -9.454 1.00 1.00 C ATOM 49 O VAL A 5 -2.510 -1.775 -10.555 1.00 1.00 O ATOM 50 CB VAL A 5 0.430 -1.820 -9.208 1.00 1.00 C ATOM 51 CG1 VAL A 5 0.750 -2.375 -10.619 1.00 1.00 C ATOM 52 CG2 VAL A 5 1.716 -1.155 -8.640 1.00 1.00 C ATOM 0 H VAL A 5 0.015 -0.168 -7.398 1.00 1.00 H new ATOM 0 HA VAL A 5 -0.577 -0.141 -10.159 1.00 1.00 H new ATOM 0 HB VAL A 5 0.114 -2.627 -8.547 1.00 1.00 H new ATOM 0 HG11 VAL A 5 1.563 -3.097 -10.550 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -0.135 -2.863 -11.027 1.00 1.00 H new ATOM 0 HG13 VAL A 5 1.047 -1.556 -11.274 1.00 1.00 H new ATOM 0 HG21 VAL A 5 2.515 -1.894 -8.588 1.00 1.00 H new ATOM 0 HG22 VAL A 5 2.021 -0.336 -9.292 1.00 1.00 H new ATOM 0 HG23 VAL A 5 1.515 -0.768 -7.641 1.00 1.00 H new ATOM 62 N LEU A 6 -2.695 -1.803 -8.343 1.00 1.00 N ATOM 63 CA LEU A 6 -4.017 -2.511 -8.403 1.00 1.00 C ATOM 64 C LEU A 6 -5.173 -1.514 -8.481 1.00 1.00 C ATOM 65 O LEU A 6 -6.309 -1.903 -8.669 1.00 1.00 O ATOM 66 CB LEU A 6 -4.200 -3.376 -7.153 1.00 1.00 C ATOM 67 CG LEU A 6 -3.084 -4.437 -7.055 1.00 1.00 C ATOM 68 CD1 LEU A 6 -3.273 -5.198 -5.730 1.00 1.00 C ATOM 69 CD2 LEU A 6 -3.184 -5.443 -8.227 1.00 1.00 C ATOM 0 H LEU A 6 -2.354 -1.589 -7.406 1.00 1.00 H new ATOM 0 HA LEU A 6 -4.023 -3.133 -9.298 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -4.188 -2.746 -6.264 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -5.173 -3.866 -7.183 1.00 1.00 H new ATOM 0 HG LEU A 6 -2.110 -3.949 -7.098 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -2.497 -5.957 -5.632 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -3.205 -4.499 -4.896 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -4.252 -5.677 -5.722 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -2.389 -6.183 -8.140 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -4.151 -5.944 -8.195 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -3.083 -4.911 -9.173 1.00 1.00 H new ATOM 81 N LYS A 7 -4.851 -0.258 -8.342 1.00 1.00 N ATOM 82 CA LYS A 7 -5.897 0.808 -8.401 1.00 1.00 C ATOM 83 C LYS A 7 -5.915 1.283 -9.863 1.00 1.00 C ATOM 84 O LYS A 7 -6.941 1.596 -10.431 1.00 1.00 O ATOM 85 CB LYS A 7 -5.508 1.967 -7.442 1.00 1.00 C ATOM 86 CG LYS A 7 -5.465 1.452 -5.971 1.00 1.00 C ATOM 87 CD LYS A 7 -5.111 2.629 -5.011 1.00 1.00 C ATOM 88 CE LYS A 7 -4.824 2.102 -3.571 1.00 1.00 C ATOM 89 NZ LYS A 7 -6.080 2.055 -2.751 1.00 1.00 N ATOM 0 H LYS A 7 -3.901 0.081 -8.189 1.00 1.00 H new ATOM 0 HA LYS A 7 -6.879 0.450 -8.093 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -4.535 2.371 -7.723 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -6.229 2.780 -7.530 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -6.429 1.024 -5.697 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -4.725 0.657 -5.875 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -4.239 3.162 -5.389 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -5.934 3.343 -4.985 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -4.385 1.106 -3.626 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -4.092 2.747 -3.084 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -5.860 1.701 -1.798 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -6.484 3.011 -2.680 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -6.768 1.421 -3.205 1.00 1.00 H new ATOM 103 N VAL A 8 -4.744 1.323 -10.441 1.00 1.00 N ATOM 104 CA VAL A 8 -4.565 1.751 -11.860 1.00 1.00 C ATOM 105 C VAL A 8 -5.564 0.997 -12.770 1.00 1.00 C ATOM 106 O VAL A 8 -6.091 1.541 -13.724 1.00 1.00 O ATOM 107 CB VAL A 8 -3.068 1.446 -12.190 1.00 1.00 C ATOM 108 CG1 VAL A 8 -2.723 1.645 -13.668 1.00 1.00 C ATOM 109 CG2 VAL A 8 -2.129 2.349 -11.337 1.00 1.00 C ATOM 0 H VAL A 8 -3.875 1.068 -9.972 1.00 1.00 H new ATOM 0 HA VAL A 8 -4.775 2.808 -12.025 1.00 1.00 H new ATOM 0 HB VAL A 8 -2.918 0.394 -11.950 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -1.669 1.417 -13.830 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -3.336 0.981 -14.277 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -2.918 2.679 -13.951 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -1.090 2.124 -11.579 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -2.334 3.397 -11.556 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -2.305 2.159 -10.278 1.00 1.00 H new ATOM 119 N LEU A 9 -5.779 -0.242 -12.405 1.00 1.00 N ATOM 120 CA LEU A 9 -6.712 -1.131 -13.170 1.00 1.00 C ATOM 121 C LEU A 9 -8.160 -1.083 -12.660 1.00 1.00 C ATOM 122 O LEU A 9 -8.942 -1.965 -12.954 1.00 1.00 O ATOM 123 CB LEU A 9 -6.195 -2.597 -13.091 1.00 1.00 C ATOM 124 CG LEU A 9 -4.667 -2.669 -12.831 1.00 1.00 C ATOM 125 CD1 LEU A 9 -4.284 -4.128 -12.588 1.00 1.00 C ATOM 126 CD2 LEU A 9 -3.891 -2.124 -14.051 1.00 1.00 C ATOM 0 H LEU A 9 -5.341 -0.684 -11.596 1.00 1.00 H new ATOM 0 HA LEU A 9 -6.726 -0.766 -14.197 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -6.722 -3.123 -12.295 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -6.428 -3.113 -14.023 1.00 1.00 H new ATOM 0 HG LEU A 9 -4.414 -2.063 -11.961 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -3.212 -4.197 -12.403 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -4.826 -4.507 -11.722 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -4.540 -4.722 -13.465 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -2.820 -2.180 -13.856 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -4.131 -2.721 -14.931 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -4.174 -1.086 -14.228 1.00 1.00 H new ATOM 138 N THR A 10 -8.493 -0.070 -11.909 1.00 1.00 N ATOM 139 CA THR A 10 -9.893 0.041 -11.380 1.00 1.00 C ATOM 140 C THR A 10 -10.640 1.174 -12.088 1.00 1.00 C ATOM 141 O THR A 10 -11.845 1.274 -11.979 1.00 1.00 O ATOM 142 CB THR A 10 -9.856 0.330 -9.859 1.00 1.00 C ATOM 143 OG1 THR A 10 -8.713 -0.335 -9.338 1.00 1.00 O ATOM 144 CG2 THR A 10 -11.004 -0.367 -9.123 1.00 1.00 C ATOM 0 H THR A 10 -7.864 0.685 -11.637 1.00 1.00 H new ATOM 0 HA THR A 10 -10.410 -0.900 -11.564 1.00 1.00 H new ATOM 0 HB THR A 10 -9.886 1.412 -9.727 1.00 1.00 H new ATOM 0 HG1 THR A 10 -8.770 -0.366 -8.360 1.00 1.00 H new ATOM 0 HG21 THR A 10 -10.944 -0.141 -8.058 1.00 1.00 H new ATOM 0 HG22 THR A 10 -11.957 -0.013 -9.517 1.00 1.00 H new ATOM 0 HG23 THR A 10 -10.929 -1.445 -9.269 1.00 1.00 H new ATOM 152 N THR A 11 -9.913 2.007 -12.791 1.00 1.00 N ATOM 153 CA THR A 11 -10.575 3.141 -13.516 1.00 1.00 C ATOM 154 C THR A 11 -10.259 3.031 -15.010 1.00 1.00 C ATOM 155 O THR A 11 -11.141 2.860 -15.825 1.00 1.00 O ATOM 156 CB THR A 11 -10.050 4.494 -12.935 1.00 1.00 C ATOM 157 OG1 THR A 11 -9.567 4.197 -11.632 1.00 1.00 O ATOM 158 CG2 THR A 11 -11.209 5.468 -12.657 1.00 1.00 C ATOM 0 H THR A 11 -8.900 1.954 -12.895 1.00 1.00 H new ATOM 0 HA THR A 11 -11.656 3.100 -13.383 1.00 1.00 H new ATOM 0 HB THR A 11 -9.329 4.919 -13.634 1.00 1.00 H new ATOM 0 HG1 THR A 11 -9.221 5.015 -11.217 1.00 1.00 H new ATOM 0 HG21 THR A 11 -10.812 6.400 -12.254 1.00 1.00 H new ATOM 0 HG22 THR A 11 -11.743 5.672 -13.585 1.00 1.00 H new ATOM 0 HG23 THR A 11 -11.893 5.022 -11.935 1.00 1.00 H new ATOM 166 N GLY A 12 -8.999 3.139 -15.341 1.00 1.00 N ATOM 167 CA GLY A 12 -8.575 3.047 -16.773 1.00 1.00 C ATOM 168 C GLY A 12 -7.250 2.299 -16.850 1.00 1.00 C ATOM 169 O GLY A 12 -7.212 1.088 -16.839 1.00 1.00 O ATOM 0 H GLY A 12 -8.239 3.288 -14.677 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -9.335 2.529 -17.358 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -8.470 4.045 -17.199 1.00 1.00 H new ATOM 173 N LEU A 13 -6.204 3.076 -16.924 1.00 1.00 N ATOM 174 CA LEU A 13 -4.800 2.572 -17.004 1.00 1.00 C ATOM 175 C LEU A 13 -3.930 3.847 -17.086 1.00 1.00 C ATOM 176 O LEU A 13 -3.284 4.129 -18.079 1.00 1.00 O ATOM 177 CB LEU A 13 -4.633 1.684 -18.271 1.00 1.00 C ATOM 178 CG LEU A 13 -4.538 0.192 -17.859 1.00 1.00 C ATOM 179 CD1 LEU A 13 -5.196 -0.683 -18.941 1.00 1.00 C ATOM 180 CD2 LEU A 13 -3.058 -0.205 -17.713 1.00 1.00 C ATOM 0 H LEU A 13 -6.270 4.094 -16.933 1.00 1.00 H new ATOM 0 HA LEU A 13 -4.518 1.953 -16.152 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -5.478 1.832 -18.944 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -3.736 1.978 -18.816 1.00 1.00 H new ATOM 0 HG LEU A 13 -5.052 0.044 -16.909 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -5.129 -1.732 -18.651 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -6.244 -0.402 -19.048 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -4.682 -0.535 -19.891 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -2.989 -1.254 -17.423 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -2.546 -0.057 -18.664 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -2.589 0.414 -16.948 1.00 1.00 H new ATOM 192 N PRO A 14 -3.948 4.616 -16.024 1.00 1.00 N ATOM 193 CA PRO A 14 -3.128 5.847 -15.894 1.00 1.00 C ATOM 194 C PRO A 14 -3.489 6.849 -17.002 1.00 1.00 C ATOM 195 O PRO A 14 -4.407 7.629 -16.847 1.00 1.00 O ATOM 196 CB PRO A 14 -3.398 6.447 -14.503 1.00 1.00 C ATOM 197 CG PRO A 14 -4.102 5.312 -13.723 1.00 1.00 C ATOM 198 CD PRO A 14 -4.764 4.430 -14.790 1.00 1.00 C ATOM 0 HA PRO A 14 -2.069 5.613 -15.999 1.00 1.00 H new ATOM 0 HB2 PRO A 14 -2.472 6.749 -14.014 1.00 1.00 H new ATOM 0 HB3 PRO A 14 -4.028 7.334 -14.569 1.00 1.00 H new ATOM 0 HG2 PRO A 14 -3.387 4.741 -13.130 1.00 1.00 H new ATOM 0 HG3 PRO A 14 -4.842 5.712 -13.030 1.00 1.00 H new ATOM 0 HD2 PRO A 14 -4.777 3.384 -14.482 1.00 1.00 H new ATOM 0 HD3 PRO A 14 -5.800 4.726 -14.956 1.00 1.00 H new ATOM 206 N ALA A 15 -2.768 6.797 -18.089 1.00 1.00 N ATOM 207 CA ALA A 15 -3.030 7.731 -19.227 1.00 1.00 C ATOM 208 C ALA A 15 -3.817 7.119 -20.395 1.00 1.00 C ATOM 209 O ALA A 15 -4.287 7.854 -21.245 1.00 1.00 O ATOM 210 CB ALA A 15 -1.682 8.234 -19.736 1.00 1.00 C ATOM 0 H ALA A 15 -2.001 6.142 -18.241 1.00 1.00 H new ATOM 0 HA ALA A 15 -3.661 8.532 -18.842 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -1.840 8.919 -20.569 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -1.161 8.754 -18.932 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -1.081 7.389 -20.071 1.00 1.00 H new ATOM 216 N LEU A 16 -3.952 5.814 -20.419 1.00 1.00 N ATOM 217 CA LEU A 16 -4.704 5.153 -21.545 1.00 1.00 C ATOM 218 C LEU A 16 -5.932 5.914 -22.072 1.00 1.00 C ATOM 219 O LEU A 16 -6.173 6.001 -23.263 1.00 1.00 O ATOM 220 CB LEU A 16 -5.103 3.760 -21.062 1.00 1.00 C ATOM 221 CG LEU A 16 -4.000 2.732 -21.459 1.00 1.00 C ATOM 222 CD1 LEU A 16 -4.092 2.373 -22.967 1.00 1.00 C ATOM 223 CD2 LEU A 16 -2.553 3.202 -21.120 1.00 1.00 C ATOM 0 H LEU A 16 -3.578 5.178 -19.715 1.00 1.00 H new ATOM 0 HA LEU A 16 -4.035 5.127 -22.405 1.00 1.00 H new ATOM 0 HB2 LEU A 16 -5.238 3.764 -19.980 1.00 1.00 H new ATOM 0 HB3 LEU A 16 -6.058 3.472 -21.501 1.00 1.00 H new ATOM 0 HG LEU A 16 -4.196 1.847 -20.854 1.00 1.00 H new ATOM 0 HD11 LEU A 16 -3.312 1.654 -23.218 1.00 1.00 H new ATOM 0 HD12 LEU A 16 -5.068 1.937 -23.178 1.00 1.00 H new ATOM 0 HD13 LEU A 16 -3.960 3.275 -23.564 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -1.841 2.435 -21.425 1.00 1.00 H new ATOM 0 HD22 LEU A 16 -2.338 4.129 -21.651 1.00 1.00 H new ATOM 0 HD23 LEU A 16 -2.467 3.371 -20.047 1.00 1.00 H new ATOM 235 N ILE A 17 -6.679 6.443 -21.148 1.00 1.00 N ATOM 236 CA ILE A 17 -7.912 7.220 -21.495 1.00 1.00 C ATOM 237 C ILE A 17 -7.627 8.326 -22.542 1.00 1.00 C ATOM 238 O ILE A 17 -8.427 8.588 -23.419 1.00 1.00 O ATOM 239 CB ILE A 17 -8.498 7.879 -20.202 1.00 1.00 C ATOM 240 CG1 ILE A 17 -8.145 7.061 -18.916 1.00 1.00 C ATOM 241 CG2 ILE A 17 -10.029 7.930 -20.330 1.00 1.00 C ATOM 242 CD1 ILE A 17 -6.746 7.479 -18.406 1.00 1.00 C ATOM 0 H ILE A 17 -6.489 6.372 -20.148 1.00 1.00 H new ATOM 0 HA ILE A 17 -8.629 6.522 -21.928 1.00 1.00 H new ATOM 0 HB ILE A 17 -8.065 8.875 -20.106 1.00 1.00 H new ATOM 0 HG12 ILE A 17 -8.893 7.238 -18.143 1.00 1.00 H new ATOM 0 HG13 ILE A 17 -8.160 5.993 -19.136 1.00 1.00 H new ATOM 0 HG21 ILE A 17 -10.454 8.387 -19.436 1.00 1.00 H new ATOM 0 HG22 ILE A 17 -10.302 8.521 -21.204 1.00 1.00 H new ATOM 0 HG23 ILE A 17 -10.419 6.918 -20.440 1.00 1.00 H new ATOM 0 HD11 ILE A 17 -6.500 6.909 -17.510 1.00 1.00 H new ATOM 0 HD12 ILE A 17 -6.003 7.280 -19.178 1.00 1.00 H new ATOM 0 HD13 ILE A 17 -6.748 8.543 -18.170 1.00 1.00 H new ATOM 254 N SER A 18 -6.479 8.943 -22.433 1.00 1.00 N ATOM 255 CA SER A 18 -6.111 10.034 -23.394 1.00 1.00 C ATOM 256 C SER A 18 -5.217 9.466 -24.514 1.00 1.00 C ATOM 257 O SER A 18 -4.689 10.187 -25.338 1.00 1.00 O ATOM 258 CB SER A 18 -5.366 11.154 -22.621 1.00 1.00 C ATOM 259 OG SER A 18 -6.357 12.166 -22.417 1.00 1.00 O ATOM 0 H SER A 18 -5.778 8.741 -21.721 1.00 1.00 H new ATOM 0 HA SER A 18 -7.011 10.447 -23.850 1.00 1.00 H new ATOM 0 HB2 SER A 18 -4.971 10.788 -21.673 1.00 1.00 H new ATOM 0 HB3 SER A 18 -4.520 11.536 -23.192 1.00 1.00 H new ATOM 0 HG SER A 18 -6.025 12.824 -21.771 1.00 1.00 H new ATOM 265 N TRP A 19 -5.091 8.167 -24.485 1.00 1.00 N ATOM 266 CA TRP A 19 -4.273 7.406 -25.477 1.00 1.00 C ATOM 267 C TRP A 19 -5.224 6.765 -26.497 1.00 1.00 C ATOM 268 O TRP A 19 -5.262 7.127 -27.659 1.00 1.00 O ATOM 269 CB TRP A 19 -3.431 6.323 -24.691 1.00 1.00 C ATOM 270 CG TRP A 19 -1.992 6.079 -25.224 1.00 1.00 C ATOM 271 CD1 TRP A 19 -0.815 6.151 -24.498 1.00 1.00 C ATOM 272 CD2 TRP A 19 -1.592 5.722 -26.494 1.00 1.00 C ATOM 273 NE1 TRP A 19 0.245 5.868 -25.222 1.00 1.00 N ATOM 274 CE2 TRP A 19 -0.196 5.606 -26.426 1.00 1.00 C ATOM 275 CE3 TRP A 19 -2.244 5.476 -27.704 1.00 1.00 C ATOM 276 CZ2 TRP A 19 0.533 5.249 -27.558 1.00 1.00 C ATOM 277 CZ3 TRP A 19 -1.512 5.120 -28.831 1.00 1.00 C ATOM 278 CH2 TRP A 19 -0.127 5.007 -28.759 1.00 1.00 C ATOM 0 H TRP A 19 -5.541 7.577 -23.785 1.00 1.00 H new ATOM 0 HA TRP A 19 -3.582 8.052 -26.018 1.00 1.00 H new ATOM 0 HB2 TRP A 19 -3.366 6.627 -23.646 1.00 1.00 H new ATOM 0 HB3 TRP A 19 -3.974 5.378 -24.715 1.00 1.00 H new ATOM 0 HD1 TRP A 19 -0.773 6.411 -23.451 1.00 1.00 H new ATOM 0 HE1 TRP A 19 1.216 5.855 -24.909 1.00 1.00 H new ATOM 0 HE3 TRP A 19 -3.319 5.562 -27.764 1.00 1.00 H new ATOM 0 HZ2 TRP A 19 1.608 5.160 -27.504 1.00 1.00 H new ATOM 0 HZ3 TRP A 19 -2.020 4.931 -29.765 1.00 1.00 H new ATOM 0 HH2 TRP A 19 0.437 4.731 -29.637 1.00 1.00 H new ATOM 289 N ILE A 20 -6.000 5.822 -26.029 1.00 1.00 N ATOM 290 CA ILE A 20 -6.942 5.143 -26.951 1.00 1.00 C ATOM 291 C ILE A 20 -8.283 5.876 -26.968 1.00 1.00 C ATOM 292 O ILE A 20 -8.855 6.049 -28.021 1.00 1.00 O ATOM 293 CB ILE A 20 -7.059 3.657 -26.460 1.00 1.00 C ATOM 294 CG1 ILE A 20 -6.309 2.734 -27.467 1.00 1.00 C ATOM 295 CG2 ILE A 20 -8.527 3.227 -26.355 1.00 1.00 C ATOM 296 CD1 ILE A 20 -6.234 1.279 -26.940 1.00 1.00 C ATOM 0 H ILE A 20 -6.019 5.500 -25.061 1.00 1.00 H new ATOM 0 HA ILE A 20 -6.589 5.153 -27.982 1.00 1.00 H new ATOM 0 HB ILE A 20 -6.612 3.575 -25.469 1.00 1.00 H new ATOM 0 HG12 ILE A 20 -6.820 2.750 -28.430 1.00 1.00 H new ATOM 0 HG13 ILE A 20 -5.302 3.116 -27.635 1.00 1.00 H new ATOM 0 HG21 ILE A 20 -8.580 2.193 -26.013 1.00 1.00 H new ATOM 0 HG22 ILE A 20 -9.045 3.871 -25.645 1.00 1.00 H new ATOM 0 HG23 ILE A 20 -9.001 3.310 -27.333 1.00 1.00 H new ATOM 0 HD11 ILE A 20 -5.706 0.657 -27.663 1.00 1.00 H new ATOM 0 HD12 ILE A 20 -5.701 1.263 -25.989 1.00 1.00 H new ATOM 0 HD13 ILE A 20 -7.243 0.891 -26.797 1.00 1.00 H new ATOM 308 N LYS A 21 -8.776 6.308 -25.841 1.00 1.00 N ATOM 309 CA LYS A 21 -10.090 7.018 -25.895 1.00 1.00 C ATOM 310 C LYS A 21 -9.901 8.373 -26.573 1.00 1.00 C ATOM 311 O LYS A 21 -10.867 8.978 -26.987 1.00 1.00 O ATOM 312 CB LYS A 21 -10.643 7.213 -24.460 1.00 1.00 C ATOM 313 CG LYS A 21 -12.133 6.798 -24.432 1.00 1.00 C ATOM 314 CD LYS A 21 -12.699 7.116 -23.028 1.00 1.00 C ATOM 315 CE LYS A 21 -14.183 6.693 -22.947 1.00 1.00 C ATOM 316 NZ LYS A 21 -14.823 7.306 -21.742 1.00 1.00 N ATOM 0 H LYS A 21 -8.350 6.208 -24.920 1.00 1.00 H new ATOM 0 HA LYS A 21 -10.803 6.424 -26.466 1.00 1.00 H new ATOM 0 HB2 LYS A 21 -10.072 6.613 -23.752 1.00 1.00 H new ATOM 0 HB3 LYS A 21 -10.537 8.254 -24.154 1.00 1.00 H new ATOM 0 HG2 LYS A 21 -12.692 7.336 -25.198 1.00 1.00 H new ATOM 0 HG3 LYS A 21 -12.235 5.735 -24.651 1.00 1.00 H new ATOM 0 HD2 LYS A 21 -12.121 6.592 -22.267 1.00 1.00 H new ATOM 0 HD3 LYS A 21 -12.605 8.182 -22.822 1.00 1.00 H new ATOM 0 HE2 LYS A 21 -14.709 7.007 -23.848 1.00 1.00 H new ATOM 0 HE3 LYS A 21 -14.258 5.607 -22.896 1.00 1.00 H new ATOM 0 HZ1 LYS A 21 -15.821 7.017 -21.694 1.00 1.00 H new ATOM 0 HZ2 LYS A 21 -14.328 6.985 -20.885 1.00 1.00 H new ATOM 0 HZ3 LYS A 21 -14.765 8.342 -21.808 1.00 1.00 H new ATOM 330 N ARG A 22 -8.676 8.826 -26.683 1.00 1.00 N ATOM 331 CA ARG A 22 -8.434 10.148 -27.344 1.00 1.00 C ATOM 332 C ARG A 22 -8.210 9.920 -28.841 1.00 1.00 C ATOM 333 O ARG A 22 -8.411 10.808 -29.646 1.00 1.00 O ATOM 334 CB ARG A 22 -7.198 10.790 -26.713 1.00 1.00 C ATOM 335 CG ARG A 22 -7.319 12.328 -26.705 1.00 1.00 C ATOM 336 CD ARG A 22 -5.929 12.972 -26.481 1.00 1.00 C ATOM 337 NE ARG A 22 -6.157 14.318 -25.866 1.00 1.00 N ATOM 338 CZ ARG A 22 -5.411 14.739 -24.891 1.00 1.00 C ATOM 339 NH1 ARG A 22 -5.569 14.207 -23.719 1.00 1.00 N ATOM 340 NH2 ARG A 22 -4.546 15.672 -25.158 1.00 1.00 N ATOM 0 H ARG A 22 -7.841 8.345 -26.348 1.00 1.00 H new ATOM 0 HA ARG A 22 -9.291 10.809 -27.210 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -7.075 10.426 -25.693 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -6.307 10.494 -27.267 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -7.739 12.672 -27.650 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -8.005 12.642 -25.918 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -5.318 12.349 -25.828 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -5.392 13.067 -27.425 1.00 1.00 H new ATOM 0 HE ARG A 22 -6.908 14.912 -26.218 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -6.267 13.476 -23.581 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -4.996 14.520 -22.936 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -4.474 16.044 -26.105 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -3.940 16.032 -24.421 1.00 1.00 H new ATOM 354 N LYS A 23 -7.796 8.720 -29.157 1.00 1.00 N ATOM 355 CA LYS A 23 -7.536 8.356 -30.579 1.00 1.00 C ATOM 356 C LYS A 23 -8.804 7.766 -31.201 1.00 1.00 C ATOM 357 O LYS A 23 -9.221 8.206 -32.250 1.00 1.00 O ATOM 358 CB LYS A 23 -6.379 7.331 -30.633 1.00 1.00 C ATOM 359 CG LYS A 23 -5.787 7.273 -32.073 1.00 1.00 C ATOM 360 CD LYS A 23 -5.955 5.865 -32.693 1.00 1.00 C ATOM 361 CE LYS A 23 -7.444 5.618 -33.037 1.00 1.00 C ATOM 362 NZ LYS A 23 -7.567 4.760 -34.253 1.00 1.00 N ATOM 0 H LYS A 23 -7.626 7.972 -28.484 1.00 1.00 H new ATOM 0 HA LYS A 23 -7.255 9.244 -31.145 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -5.601 7.610 -29.922 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -6.741 6.346 -30.339 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -6.283 8.012 -32.703 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -4.730 7.537 -32.045 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -5.345 5.778 -33.592 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -5.603 5.106 -31.995 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -7.943 5.138 -32.195 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -7.947 6.570 -33.205 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -7.979 5.315 -35.030 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -6.626 4.418 -34.534 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -8.182 3.948 -34.044 1.00 1.00 H new ATOM 376 N ARG A 24 -9.388 6.785 -30.551 1.00 1.00 N ATOM 377 CA ARG A 24 -10.645 6.113 -31.050 1.00 1.00 C ATOM 378 C ARG A 24 -11.760 7.080 -31.490 1.00 1.00 C ATOM 379 O ARG A 24 -12.737 6.652 -32.068 1.00 1.00 O ATOM 380 CB ARG A 24 -11.215 5.185 -29.936 1.00 1.00 C ATOM 381 CG ARG A 24 -10.513 3.795 -29.938 1.00 1.00 C ATOM 382 CD ARG A 24 -11.416 2.765 -29.190 1.00 1.00 C ATOM 383 NE ARG A 24 -11.143 1.379 -29.708 1.00 1.00 N ATOM 384 CZ ARG A 24 -12.118 0.672 -30.207 1.00 1.00 C ATOM 385 NH1 ARG A 24 -12.494 0.944 -31.420 1.00 1.00 N ATOM 386 NH2 ARG A 24 -12.657 -0.255 -29.472 1.00 1.00 N ATOM 0 H ARG A 24 -9.039 6.408 -29.670 1.00 1.00 H new ATOM 0 HA ARG A 24 -10.344 5.556 -31.937 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -11.083 5.659 -28.963 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -12.287 5.053 -30.084 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -10.335 3.465 -30.962 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -9.540 3.865 -29.452 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -11.222 2.808 -28.118 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -12.467 3.017 -29.334 1.00 1.00 H new ATOM 0 HE ARG A 24 -10.199 0.994 -29.669 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -12.030 1.686 -31.943 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -13.253 0.415 -31.849 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -12.316 -0.417 -28.525 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -13.421 -0.820 -29.843 1.00 1.00 H new ATOM 400 N GLN A 25 -11.580 8.335 -31.200 1.00 1.00 N ATOM 401 CA GLN A 25 -12.579 9.392 -31.562 1.00 1.00 C ATOM 402 C GLN A 25 -12.171 10.168 -32.825 1.00 1.00 C ATOM 403 O GLN A 25 -13.024 10.729 -33.476 1.00 1.00 O ATOM 404 CB GLN A 25 -12.713 10.379 -30.378 1.00 1.00 C ATOM 405 CG GLN A 25 -11.336 10.550 -29.697 1.00 1.00 C ATOM 406 CD GLN A 25 -11.351 11.704 -28.707 1.00 1.00 C ATOM 407 OE1 GLN A 25 -12.290 11.917 -27.972 1.00 1.00 O ATOM 408 NE2 GLN A 25 -10.322 12.492 -28.644 1.00 1.00 N ATOM 0 H GLN A 25 -10.758 8.689 -30.712 1.00 1.00 H new ATOM 0 HA GLN A 25 -13.529 8.900 -31.770 1.00 1.00 H new ATOM 0 HB2 GLN A 25 -13.078 11.343 -30.733 1.00 1.00 H new ATOM 0 HB3 GLN A 25 -13.443 10.006 -29.660 1.00 1.00 H new ATOM 0 HG2 GLN A 25 -11.066 9.629 -29.181 1.00 1.00 H new ATOM 0 HG3 GLN A 25 -10.572 10.727 -30.454 1.00 1.00 H new ATOM 0 HE21 GLN A 25 -9.519 12.332 -29.253 1.00 1.00 H new ATOM 0 HE22 GLN A 25 -10.316 13.271 -27.985 1.00 1.00 H new ATOM 417 N GLN A 26 -10.894 10.171 -33.121 1.00 1.00 N ATOM 418 CA GLN A 26 -10.306 10.877 -34.312 1.00 1.00 C ATOM 419 C GLN A 26 -11.147 12.050 -34.880 1.00 1.00 C ATOM 420 O GLN A 26 -11.390 12.156 -36.064 1.00 1.00 O ATOM 421 CB GLN A 26 -10.074 9.805 -35.414 1.00 1.00 C ATOM 422 CG GLN A 26 -8.661 9.191 -35.302 1.00 1.00 C ATOM 423 CD GLN A 26 -8.613 7.933 -36.168 1.00 1.00 C ATOM 424 OE1 GLN A 26 -8.357 6.844 -35.695 1.00 1.00 O ATOM 425 NE2 GLN A 26 -8.851 8.022 -37.444 1.00 1.00 N ATOM 0 H GLN A 26 -10.197 9.687 -32.556 1.00 1.00 H new ATOM 0 HA GLN A 26 -9.383 11.351 -33.979 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -10.824 9.019 -35.325 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -10.201 10.257 -36.398 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -7.909 9.908 -35.632 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -8.435 8.946 -34.264 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -9.068 8.928 -37.860 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -8.821 7.186 -38.028 1.00 1.00 H new