USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 186 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 15 LYS NZ :NH3+ -159:sc= -0.0112 (180deg=-0.152) USER MOD Set 1.2: A 18 LYS NZ :NH3+ -157:sc= -0.35 (180deg=-1.41) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -2.13 K(o=-2.1,f=-11!) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.181 USER MOD Single : A 16 GLN : amide:sc= -0.634 K(o=-0.63,f=-1.7) USER MOD Single : A 19 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0306) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -155:sc= -0.0945 (180deg=-0.313) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.025 17.131 8.267 1.00 0.00 N ATOM 2 CA LYS A 1 -8.587 17.303 6.938 1.00 0.00 C ATOM 3 C LYS A 1 -7.600 16.765 5.899 1.00 0.00 C ATOM 4 O LYS A 1 -7.044 17.528 5.113 1.00 0.00 O ATOM 5 CB LYS A 1 -8.985 18.763 6.709 1.00 0.00 C ATOM 6 CG LYS A 1 -9.616 18.949 5.328 1.00 0.00 C ATOM 7 CD LYS A 1 -9.847 20.431 5.026 1.00 0.00 C ATOM 8 CE LYS A 1 -8.537 21.124 4.647 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.557 21.524 3.222 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.693 17.495 8.976 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.851 16.121 8.442 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.128 17.654 8.335 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.506 16.726 6.835 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -9.689 19.077 7.480 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.107 19.402 6.800 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.967 18.516 4.567 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -10.564 18.413 5.282 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -10.565 20.532 4.212 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -10.282 20.920 5.898 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.388 22.002 5.275 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.697 20.454 4.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.661 21.993 2.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.678 20.680 2.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -9.347 22.180 3.057 1.00 0.00 H new ATOM 19 N SER A 2 -7.416 15.453 5.930 1.00 0.00 N ATOM 20 CA SER A 2 -6.506 14.804 5.001 1.00 0.00 C ATOM 21 C SER A 2 -6.509 13.292 5.236 1.00 0.00 C ATOM 22 O SER A 2 -5.922 12.810 6.203 1.00 0.00 O ATOM 23 CB SER A 2 -5.088 15.360 5.139 1.00 0.00 C ATOM 24 OG SER A 2 -4.155 14.647 4.331 1.00 0.00 O ATOM 0 H SER A 2 -7.881 14.822 6.583 1.00 0.00 H new ATOM 0 HA SER A 2 -6.849 15.008 3.987 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.082 16.413 4.857 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.778 15.308 6.183 1.00 0.00 H new ATOM 0 HG SER A 2 -3.261 15.033 4.445 1.00 0.00 H new ATOM 29 N SER A 3 -7.177 12.586 4.335 1.00 0.00 N ATOM 30 CA SER A 3 -7.264 11.139 4.433 1.00 0.00 C ATOM 31 C SER A 3 -7.235 10.517 3.035 1.00 0.00 C ATOM 32 O SER A 3 -7.895 11.009 2.121 1.00 0.00 O ATOM 33 CB SER A 3 -8.530 10.712 5.178 1.00 0.00 C ATOM 34 OG SER A 3 -9.704 11.277 4.602 1.00 0.00 O ATOM 0 H SER A 3 -7.663 12.989 3.534 1.00 0.00 H new ATOM 0 HA SER A 3 -6.404 10.783 5.000 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.608 9.625 5.167 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.456 11.016 6.222 1.00 0.00 H new ATOM 0 HG SER A 3 -10.491 10.979 5.105 1.00 0.00 H new ATOM 39 N ALA A 4 -6.464 9.446 2.915 1.00 0.00 N ATOM 40 CA ALA A 4 -6.341 8.753 1.644 1.00 0.00 C ATOM 41 C ALA A 4 -5.504 7.488 1.837 1.00 0.00 C ATOM 42 O ALA A 4 -4.282 7.519 1.694 1.00 0.00 O ATOM 43 CB ALA A 4 -5.738 9.698 0.602 1.00 0.00 C ATOM 0 H ALA A 4 -5.919 9.042 3.676 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.321 8.447 1.278 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.646 9.177 -0.351 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.386 10.566 0.480 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.752 10.024 0.934 1.00 0.00 H new ATOM 49 N TYR A 5 -6.193 6.403 2.159 1.00 0.00 N ATOM 50 CA TYR A 5 -5.528 5.130 2.374 1.00 0.00 C ATOM 51 C TYR A 5 -5.791 4.170 1.210 1.00 0.00 C ATOM 52 O TYR A 5 -6.301 3.070 1.412 1.00 0.00 O ATOM 53 CB TYR A 5 -6.138 4.544 3.649 1.00 0.00 C ATOM 54 CG TYR A 5 -5.546 5.112 4.940 1.00 0.00 C ATOM 55 CD1 TYR A 5 -5.494 6.478 5.132 1.00 0.00 C ATOM 56 CD2 TYR A 5 -5.063 4.259 5.911 1.00 0.00 C ATOM 57 CE1 TYR A 5 -4.936 7.014 6.347 1.00 0.00 C ATOM 58 CE2 TYR A 5 -4.506 4.795 7.126 1.00 0.00 C ATOM 59 CZ TYR A 5 -4.469 6.145 7.285 1.00 0.00 C ATOM 60 OH TYR A 5 -3.943 6.651 8.432 1.00 0.00 O ATOM 0 H TYR A 5 -7.206 6.380 2.276 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.450 5.270 2.452 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.212 4.727 3.643 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.999 3.463 3.642 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.872 7.145 4.371 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.103 3.190 5.760 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -4.889 8.081 6.510 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -4.126 4.139 7.895 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.651 5.916 9.010 1.00 0.00 H new ATOM 69 N SER A 6 -5.430 4.624 0.018 1.00 0.00 N ATOM 70 CA SER A 6 -5.621 3.820 -1.177 1.00 0.00 C ATOM 71 C SER A 6 -7.099 3.462 -1.336 1.00 0.00 C ATOM 72 O SER A 6 -7.909 3.742 -0.453 1.00 0.00 O ATOM 73 CB SER A 6 -4.768 2.550 -1.127 1.00 0.00 C ATOM 74 OG SER A 6 -3.374 2.844 -1.110 1.00 0.00 O ATOM 0 H SER A 6 -5.007 5.538 -0.145 1.00 0.00 H new ATOM 0 HA SER A 6 -5.302 4.406 -2.039 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.028 1.973 -0.239 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.996 1.926 -1.991 1.00 0.00 H new ATOM 0 HG SER A 6 -2.864 2.008 -1.076 1.00 0.00 H new ATOM 79 N LEU A 7 -7.407 2.846 -2.468 1.00 0.00 N ATOM 80 CA LEU A 7 -8.775 2.446 -2.755 1.00 0.00 C ATOM 81 C LEU A 7 -8.956 0.970 -2.394 1.00 0.00 C ATOM 82 O LEU A 7 -9.947 0.598 -1.768 1.00 0.00 O ATOM 83 CB LEU A 7 -9.136 2.774 -4.205 1.00 0.00 C ATOM 84 CG LEU A 7 -8.074 2.436 -5.254 1.00 0.00 C ATOM 85 CD1 LEU A 7 -8.704 1.767 -6.476 1.00 0.00 C ATOM 86 CD2 LEU A 7 -7.264 3.678 -5.633 1.00 0.00 C ATOM 0 H LEU A 7 -6.733 2.614 -3.198 1.00 0.00 H new ATOM 0 HA LEU A 7 -9.475 3.013 -2.141 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -10.052 2.241 -4.460 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -9.358 3.839 -4.271 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.379 1.719 -4.818 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -7.928 1.537 -7.206 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.199 0.845 -6.171 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.435 2.441 -6.923 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.516 3.411 -6.380 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.931 4.436 -6.043 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.767 4.073 -4.747 1.00 0.00 H new ATOM 97 N GLN A 8 -7.983 0.170 -2.803 1.00 0.00 N ATOM 98 CA GLN A 8 -8.023 -1.256 -2.531 1.00 0.00 C ATOM 99 C GLN A 8 -9.222 -1.898 -3.232 1.00 0.00 C ATOM 100 O GLN A 8 -10.369 -1.577 -2.925 1.00 0.00 O ATOM 101 CB GLN A 8 -8.059 -1.527 -1.025 1.00 0.00 C ATOM 102 CG GLN A 8 -6.707 -2.041 -0.528 1.00 0.00 C ATOM 103 CD GLN A 8 -5.692 -0.901 -0.421 1.00 0.00 C ATOM 104 OE1 GLN A 8 -5.488 -0.129 -1.344 1.00 0.00 O ATOM 105 NE2 GLN A 8 -5.068 -0.841 0.752 1.00 0.00 N ATOM 0 H GLN A 8 -7.162 0.483 -3.321 1.00 0.00 H new ATOM 0 HA GLN A 8 -7.112 -1.706 -2.926 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -8.322 -0.612 -0.494 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -8.835 -2.260 -0.802 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -6.830 -2.516 0.446 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.331 -2.804 -1.209 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -5.287 -1.519 1.482 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -4.370 -0.117 0.922 1.00 0.00 H new ATOM 112 N MET A 9 -8.916 -2.792 -4.160 1.00 0.00 N ATOM 113 CA MET A 9 -9.954 -3.480 -4.908 1.00 0.00 C ATOM 114 C MET A 9 -9.930 -4.984 -4.622 1.00 0.00 C ATOM 115 O MET A 9 -10.966 -5.645 -4.668 1.00 0.00 O ATOM 116 CB MET A 9 -9.750 -3.242 -6.405 1.00 0.00 C ATOM 117 CG MET A 9 -8.521 -3.996 -6.918 1.00 0.00 C ATOM 118 SD MET A 9 -9.001 -5.610 -7.512 1.00 0.00 S ATOM 119 CE MET A 9 -7.972 -5.724 -8.965 1.00 0.00 C ATOM 0 H MET A 9 -7.963 -3.056 -4.411 1.00 0.00 H new ATOM 0 HA MET A 9 -10.921 -3.085 -4.598 1.00 0.00 H new ATOM 0 HB2 MET A 9 -10.635 -3.567 -6.952 1.00 0.00 H new ATOM 0 HB3 MET A 9 -9.632 -2.175 -6.594 1.00 0.00 H new ATOM 0 HG2 MET A 9 -8.045 -3.431 -7.719 1.00 0.00 H new ATOM 0 HG3 MET A 9 -7.786 -4.097 -6.119 1.00 0.00 H new ATOM 0 HE1 MET A 9 -8.147 -6.679 -9.461 1.00 0.00 H new ATOM 0 HE2 MET A 9 -8.216 -4.910 -9.648 1.00 0.00 H new ATOM 0 HE3 MET A 9 -6.924 -5.653 -8.675 1.00 0.00 H new ATOM 127 N GLY A 10 -8.735 -5.479 -4.333 1.00 0.00 N ATOM 128 CA GLY A 10 -8.562 -6.892 -4.040 1.00 0.00 C ATOM 129 C GLY A 10 -8.365 -7.121 -2.540 1.00 0.00 C ATOM 130 O GLY A 10 -9.307 -6.989 -1.760 1.00 0.00 O ATOM 0 H GLY A 10 -7.878 -4.927 -4.296 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.434 -7.448 -4.385 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.701 -7.278 -4.586 1.00 0.00 H new ATOM 134 N ALA A 11 -7.136 -7.459 -2.182 1.00 0.00 N ATOM 135 CA ALA A 11 -6.803 -7.707 -0.790 1.00 0.00 C ATOM 136 C ALA A 11 -5.297 -7.948 -0.665 1.00 0.00 C ATOM 137 O ALA A 11 -4.573 -7.107 -0.133 1.00 0.00 O ATOM 138 CB ALA A 11 -7.627 -8.887 -0.271 1.00 0.00 C ATOM 0 H ALA A 11 -6.358 -7.567 -2.832 1.00 0.00 H new ATOM 0 HA ALA A 11 -7.050 -6.841 -0.176 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -7.377 -9.074 0.774 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -8.689 -8.654 -0.355 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -7.403 -9.775 -0.862 1.00 0.00 H new ATOM 144 N THR A 12 -4.870 -9.099 -1.164 1.00 0.00 N ATOM 145 CA THR A 12 -3.464 -9.460 -1.115 1.00 0.00 C ATOM 146 C THR A 12 -2.588 -8.233 -1.378 1.00 0.00 C ATOM 147 O THR A 12 -1.669 -7.946 -0.612 1.00 0.00 O ATOM 148 CB THR A 12 -3.232 -10.597 -2.112 1.00 0.00 C ATOM 149 OG1 THR A 12 -3.653 -10.054 -3.361 1.00 0.00 O ATOM 150 CG2 THR A 12 -4.177 -11.778 -1.882 1.00 0.00 C ATOM 0 H THR A 12 -5.474 -9.794 -1.604 1.00 0.00 H new ATOM 0 HA THR A 12 -3.182 -9.815 -0.124 1.00 0.00 H new ATOM 0 HB THR A 12 -2.199 -10.939 -2.040 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.535 -10.725 -4.066 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.971 -12.557 -2.616 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.025 -12.175 -0.878 1.00 0.00 H new ATOM 0 HG23 THR A 12 -5.209 -11.444 -1.988 1.00 0.00 H new ATOM 158 N ALA A 13 -2.905 -7.542 -2.463 1.00 0.00 N ATOM 159 CA ALA A 13 -2.158 -6.353 -2.837 1.00 0.00 C ATOM 160 C ALA A 13 -1.827 -5.548 -1.578 1.00 0.00 C ATOM 161 O ALA A 13 -0.708 -5.057 -1.427 1.00 0.00 O ATOM 162 CB ALA A 13 -2.966 -5.541 -3.852 1.00 0.00 C ATOM 0 H ALA A 13 -3.669 -7.783 -3.095 1.00 0.00 H new ATOM 0 HA ALA A 13 -1.216 -6.625 -3.313 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.406 -4.649 -4.133 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.151 -6.147 -4.739 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.917 -5.247 -3.408 1.00 0.00 H new ATOM 168 N ILE A 14 -2.819 -5.437 -0.706 1.00 0.00 N ATOM 169 CA ILE A 14 -2.647 -4.700 0.534 1.00 0.00 C ATOM 170 C ILE A 14 -1.293 -5.059 1.152 1.00 0.00 C ATOM 171 O ILE A 14 -0.537 -4.176 1.553 1.00 0.00 O ATOM 172 CB ILE A 14 -3.833 -4.941 1.469 1.00 0.00 C ATOM 173 CG1 ILE A 14 -5.141 -4.474 0.827 1.00 0.00 C ATOM 174 CG2 ILE A 14 -3.598 -4.286 2.832 1.00 0.00 C ATOM 175 CD1 ILE A 14 -6.316 -4.642 1.793 1.00 0.00 C ATOM 0 H ILE A 14 -3.745 -5.845 -0.834 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.636 -3.627 0.341 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.922 -6.014 1.638 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -5.053 -3.428 0.534 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -5.328 -5.045 -0.082 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -4.456 -4.472 3.478 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -2.702 -4.707 3.288 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -3.468 -3.212 2.702 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -7.234 -4.303 1.312 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -6.416 -5.693 2.065 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.137 -4.050 2.691 1.00 0.00 H new ATOM 186 N LYS A 15 -1.029 -6.356 1.208 1.00 0.00 N ATOM 187 CA LYS A 15 0.218 -6.842 1.769 1.00 0.00 C ATOM 188 C LYS A 15 1.391 -6.257 0.978 1.00 0.00 C ATOM 189 O LYS A 15 2.402 -5.866 1.559 1.00 0.00 O ATOM 190 CB LYS A 15 0.220 -8.371 1.830 1.00 0.00 C ATOM 191 CG LYS A 15 0.832 -8.969 0.562 1.00 0.00 C ATOM 192 CD LYS A 15 2.356 -8.832 0.571 1.00 0.00 C ATOM 193 CE LYS A 15 3.026 -10.123 0.100 1.00 0.00 C ATOM 194 NZ LYS A 15 2.867 -11.190 1.113 1.00 0.00 N ATOM 0 H LYS A 15 -1.659 -7.085 0.873 1.00 0.00 H new ATOM 0 HA LYS A 15 0.328 -6.505 2.800 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.784 -8.703 2.702 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.800 -8.735 1.952 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.558 -10.021 0.483 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.423 -8.467 -0.315 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.654 -8.007 -0.076 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.697 -8.588 1.577 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.588 -10.443 -0.845 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.085 -9.943 -0.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 3.595 -11.918 0.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.969 -10.783 2.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.924 -11.619 1.020 1.00 0.00 H new ATOM 204 N GLN A 16 1.216 -6.217 -0.334 1.00 0.00 N ATOM 205 CA GLN A 16 2.247 -5.686 -1.210 1.00 0.00 C ATOM 206 C GLN A 16 2.631 -4.269 -0.780 1.00 0.00 C ATOM 207 O GLN A 16 3.753 -3.826 -1.022 1.00 0.00 O ATOM 208 CB GLN A 16 1.791 -5.712 -2.671 1.00 0.00 C ATOM 209 CG GLN A 16 1.356 -7.119 -3.085 1.00 0.00 C ATOM 210 CD GLN A 16 1.080 -7.187 -4.589 1.00 0.00 C ATOM 211 OE1 GLN A 16 0.257 -6.466 -5.127 1.00 0.00 O ATOM 212 NE2 GLN A 16 1.812 -8.091 -5.233 1.00 0.00 N ATOM 0 H GLN A 16 0.376 -6.543 -0.812 1.00 0.00 H new ATOM 0 HA GLN A 16 3.129 -6.321 -1.128 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.964 -5.016 -2.810 1.00 0.00 H new ATOM 0 HB3 GLN A 16 2.603 -5.374 -3.315 1.00 0.00 H new ATOM 0 HG2 GLN A 16 2.133 -7.836 -2.821 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.460 -7.403 -2.534 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.484 -8.662 -4.720 1.00 0.00 H new ATOM 0 HE22 GLN A 16 1.702 -8.213 -6.240 1.00 0.00 H new ATOM 219 N VAL A 17 1.678 -3.596 -0.151 1.00 0.00 N ATOM 220 CA VAL A 17 1.903 -2.239 0.315 1.00 0.00 C ATOM 221 C VAL A 17 3.191 -2.194 1.138 1.00 0.00 C ATOM 222 O VAL A 17 3.998 -1.278 0.984 1.00 0.00 O ATOM 223 CB VAL A 17 0.681 -1.743 1.089 1.00 0.00 C ATOM 224 CG1 VAL A 17 0.886 -0.306 1.574 1.00 0.00 C ATOM 225 CG2 VAL A 17 -0.590 -1.860 0.244 1.00 0.00 C ATOM 0 H VAL A 17 0.748 -3.966 0.047 1.00 0.00 H new ATOM 0 HA VAL A 17 2.033 -1.562 -0.529 1.00 0.00 H new ATOM 0 HB VAL A 17 0.559 -2.379 1.966 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.003 0.023 2.121 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.756 -0.264 2.230 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.046 0.348 0.717 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -1.443 -1.500 0.819 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.483 -1.260 -0.660 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -0.750 -2.903 -0.030 1.00 0.00 H new ATOM 235 N LYS A 18 3.345 -3.193 1.995 1.00 0.00 N ATOM 236 CA LYS A 18 4.521 -3.278 2.843 1.00 0.00 C ATOM 237 C LYS A 18 5.765 -3.437 1.966 1.00 0.00 C ATOM 238 O LYS A 18 6.832 -2.922 2.299 1.00 0.00 O ATOM 239 CB LYS A 18 4.355 -4.390 3.880 1.00 0.00 C ATOM 240 CG LYS A 18 5.622 -5.240 3.982 1.00 0.00 C ATOM 241 CD LYS A 18 5.642 -6.327 2.906 1.00 0.00 C ATOM 242 CE LYS A 18 5.089 -7.646 3.448 1.00 0.00 C ATOM 243 NZ LYS A 18 5.086 -8.682 2.390 1.00 0.00 N ATOM 0 H LYS A 18 2.674 -3.951 2.120 1.00 0.00 H new ATOM 0 HA LYS A 18 4.647 -2.358 3.414 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.127 -3.954 4.852 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.510 -5.022 3.608 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.501 -4.603 3.877 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.677 -5.699 4.969 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.051 -6.006 2.049 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.662 -6.475 2.552 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.693 -7.981 4.291 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.076 -7.496 3.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.384 -9.413 2.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.843 -8.246 1.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.029 -9.115 2.326 1.00 0.00 H new ATOM 253 N LYS A 19 5.587 -4.150 0.865 1.00 0.00 N ATOM 254 CA LYS A 19 6.683 -4.383 -0.062 1.00 0.00 C ATOM 255 C LYS A 19 7.113 -3.051 -0.679 1.00 0.00 C ATOM 256 O LYS A 19 8.245 -2.914 -1.140 1.00 0.00 O ATOM 257 CB LYS A 19 6.295 -5.443 -1.094 1.00 0.00 C ATOM 258 CG LYS A 19 6.851 -5.092 -2.475 1.00 0.00 C ATOM 259 CD LYS A 19 5.960 -4.067 -3.181 1.00 0.00 C ATOM 260 CE LYS A 19 5.064 -4.744 -4.221 1.00 0.00 C ATOM 261 NZ LYS A 19 5.847 -5.102 -5.425 1.00 0.00 N ATOM 0 H LYS A 19 4.701 -4.575 0.593 1.00 0.00 H new ATOM 0 HA LYS A 19 7.549 -4.786 0.463 1.00 0.00 H new ATOM 0 HB2 LYS A 19 6.674 -6.416 -0.782 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.209 -5.526 -1.145 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.860 -4.693 -2.374 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.924 -5.995 -3.082 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.343 -3.549 -2.447 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.580 -3.313 -3.666 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.613 -5.640 -3.794 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.247 -4.076 -4.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.199 -5.370 -6.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.418 -4.286 -5.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.474 -5.902 -5.206 1.00 0.00 H new ATOM 271 N LEU A 20 6.187 -2.104 -0.670 1.00 0.00 N ATOM 272 CA LEU A 20 6.457 -0.787 -1.223 1.00 0.00 C ATOM 273 C LEU A 20 7.014 0.120 -0.123 1.00 0.00 C ATOM 274 O LEU A 20 7.569 1.179 -0.409 1.00 0.00 O ATOM 275 CB LEU A 20 5.209 -0.228 -1.908 1.00 0.00 C ATOM 276 CG LEU A 20 4.495 0.910 -1.176 1.00 0.00 C ATOM 277 CD1 LEU A 20 5.295 2.210 -1.272 1.00 0.00 C ATOM 278 CD2 LEU A 20 3.063 1.080 -1.688 1.00 0.00 C ATOM 0 H LEU A 20 5.248 -2.222 -0.289 1.00 0.00 H new ATOM 0 HA LEU A 20 7.218 -0.849 -2.000 1.00 0.00 H new ATOM 0 HB2 LEU A 20 5.491 0.125 -2.900 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.500 -1.044 -2.049 1.00 0.00 H new ATOM 0 HG LEU A 20 4.430 0.648 -0.120 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.766 3.003 -0.744 1.00 0.00 H new ATOM 0 HD12 LEU A 20 6.277 2.067 -0.822 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.413 2.488 -2.319 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.579 1.895 -1.151 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.082 1.309 -2.754 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.506 0.157 -1.525 1.00 0.00 H new ATOM 289 N PHE A 21 6.845 -0.330 1.112 1.00 0.00 N ATOM 290 CA PHE A 21 7.324 0.428 2.255 1.00 0.00 C ATOM 291 C PHE A 21 8.825 0.220 2.461 1.00 0.00 C ATOM 292 O PHE A 21 9.479 1.016 3.134 1.00 0.00 O ATOM 293 CB PHE A 21 6.576 -0.095 3.483 1.00 0.00 C ATOM 294 CG PHE A 21 5.545 0.885 4.049 1.00 0.00 C ATOM 295 CD1 PHE A 21 4.288 0.922 3.532 1.00 0.00 C ATOM 296 CD2 PHE A 21 5.888 1.719 5.067 1.00 0.00 C ATOM 297 CE1 PHE A 21 3.332 1.832 4.056 1.00 0.00 C ATOM 298 CE2 PHE A 21 4.931 2.628 5.592 1.00 0.00 C ATOM 299 CZ PHE A 21 3.674 2.666 5.075 1.00 0.00 C ATOM 0 H PHE A 21 6.383 -1.209 1.346 1.00 0.00 H new ATOM 0 HA PHE A 21 7.151 1.492 2.095 1.00 0.00 H new ATOM 0 HB2 PHE A 21 6.072 -1.025 3.220 1.00 0.00 H new ATOM 0 HB3 PHE A 21 7.300 -0.335 4.262 1.00 0.00 H new ATOM 0 HD1 PHE A 21 4.017 0.260 2.723 1.00 0.00 H new ATOM 0 HD2 PHE A 21 6.887 1.690 5.476 1.00 0.00 H new ATOM 0 HE1 PHE A 21 2.333 1.862 3.646 1.00 0.00 H new ATOM 0 HE2 PHE A 21 5.202 3.289 6.402 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.947 3.358 5.473 1.00 0.00 H new ATOM 308 N LYS A 22 9.329 -0.853 1.869 1.00 0.00 N ATOM 309 CA LYS A 22 10.741 -1.176 1.979 1.00 0.00 C ATOM 310 C LYS A 22 11.572 0.032 1.540 1.00 0.00 C ATOM 311 O LYS A 22 12.749 0.136 1.878 1.00 0.00 O ATOM 312 CB LYS A 22 11.060 -2.456 1.205 1.00 0.00 C ATOM 313 CG LYS A 22 11.706 -2.134 -0.145 1.00 0.00 C ATOM 314 CD LYS A 22 10.646 -1.752 -1.181 1.00 0.00 C ATOM 315 CE LYS A 22 11.213 -0.766 -2.204 1.00 0.00 C ATOM 316 NZ LYS A 22 11.489 -1.451 -3.487 1.00 0.00 N ATOM 0 H LYS A 22 8.784 -1.510 1.311 1.00 0.00 H new ATOM 0 HA LYS A 22 11.004 -1.385 3.016 1.00 0.00 H new ATOM 0 HB2 LYS A 22 11.730 -3.083 1.793 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.145 -3.028 1.047 1.00 0.00 H new ATOM 0 HG2 LYS A 22 12.416 -1.316 -0.027 1.00 0.00 H new ATOM 0 HG3 LYS A 22 12.270 -2.997 -0.498 1.00 0.00 H new ATOM 0 HD2 LYS A 22 10.291 -2.647 -1.691 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.786 -1.308 -0.680 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.506 0.048 -2.364 1.00 0.00 H new ATOM 0 HE3 LYS A 22 12.130 -0.320 -1.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.873 -0.767 -4.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 12.181 -2.212 -3.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.607 -1.856 -3.861 1.00 0.00 H new ATOM 326 N LYS A 23 10.925 0.914 0.792 1.00 0.00 N ATOM 327 CA LYS A 23 11.589 2.110 0.302 1.00 0.00 C ATOM 328 C LYS A 23 11.281 3.278 1.241 1.00 0.00 C ATOM 329 O LYS A 23 12.127 4.145 1.455 1.00 0.00 O ATOM 330 CB LYS A 23 11.207 2.376 -1.155 1.00 0.00 C ATOM 331 CG LYS A 23 9.687 2.443 -1.321 1.00 0.00 C ATOM 332 CD LYS A 23 9.290 3.557 -2.292 1.00 0.00 C ATOM 333 CE LYS A 23 9.907 4.893 -1.874 1.00 0.00 C ATOM 334 NZ LYS A 23 10.911 5.334 -2.868 1.00 0.00 N ATOM 0 H LYS A 23 9.948 0.824 0.513 1.00 0.00 H new ATOM 0 HA LYS A 23 12.670 1.974 0.304 1.00 0.00 H new ATOM 0 HB2 LYS A 23 11.654 3.313 -1.486 1.00 0.00 H new ATOM 0 HB3 LYS A 23 11.611 1.588 -1.790 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.315 1.486 -1.688 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.219 2.616 -0.352 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.618 3.300 -3.299 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.204 3.648 -2.323 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.126 5.647 -1.778 1.00 0.00 H new ATOM 0 HE3 LYS A 23 10.375 4.793 -0.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 11.599 5.965 -2.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 11.405 4.504 -3.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.435 5.843 -3.640 1.00 0.00 H new ATOM 344 N TRP A 24 10.069 3.264 1.776 1.00 0.00 N ATOM 345 CA TRP A 24 9.640 4.312 2.686 1.00 0.00 C ATOM 346 C TRP A 24 10.484 4.207 3.958 1.00 0.00 C ATOM 347 O TRP A 24 10.957 3.126 4.307 1.00 0.00 O ATOM 348 CB TRP A 24 8.137 4.222 2.957 1.00 0.00 C ATOM 349 CG TRP A 24 7.266 4.543 1.740 1.00 0.00 C ATOM 350 CD1 TRP A 24 7.664 4.867 0.503 1.00 0.00 C ATOM 351 CD2 TRP A 24 5.823 4.557 1.696 1.00 0.00 C ATOM 352 NE1 TRP A 24 6.588 5.088 -0.333 1.00 0.00 N ATOM 353 CE2 TRP A 24 5.433 4.893 0.416 1.00 0.00 C ATOM 354 CE3 TRP A 24 4.879 4.294 2.704 1.00 0.00 C ATOM 355 CZ2 TRP A 24 4.093 4.998 0.026 1.00 0.00 C ATOM 356 CZ3 TRP A 24 3.544 4.403 2.298 1.00 0.00 C ATOM 357 CH2 TRP A 24 3.135 4.740 1.014 1.00 0.00 C ATOM 0 H TRP A 24 9.370 2.543 1.596 1.00 0.00 H new ATOM 0 HA TRP A 24 9.797 5.296 2.243 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.900 3.217 3.306 1.00 0.00 H new ATOM 0 HB3 TRP A 24 7.882 4.908 3.765 1.00 0.00 H new ATOM 0 HD1 TRP A 24 8.697 4.946 0.198 1.00 0.00 H new ATOM 0 HE1 TRP A 24 6.632 5.347 -1.319 1.00 0.00 H new ATOM 0 HE3 TRP A 24 5.162 4.029 3.712 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 3.813 5.264 -0.983 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 2.778 4.212 3.035 1.00 0.00 H new ATOM 0 HH2 TRP A 24 2.083 4.803 0.779 1.00 0.00 H new ATOM 367 N GLY A 25 10.647 5.345 4.618 1.00 0.00 N ATOM 368 CA GLY A 25 11.426 5.395 5.844 1.00 0.00 C ATOM 369 C GLY A 25 12.058 6.775 6.036 1.00 0.00 C ATOM 370 O GLY A 25 11.720 7.721 5.326 1.00 0.00 O ATOM 0 H GLY A 25 10.253 6.239 4.327 1.00 0.00 H new ATOM 0 HA2 GLY A 25 10.786 5.162 6.695 1.00 0.00 H new ATOM 0 HA3 GLY A 25 12.206 4.635 5.815 1.00 0.00 H new ATOM 374 N TRP A 26 12.964 6.846 7.000 1.00 0.00 N ATOM 375 CA TRP A 26 13.646 8.094 7.294 1.00 0.00 C ATOM 376 C TRP A 26 15.136 7.789 7.466 1.00 0.00 C ATOM 377 O TRP A 26 15.612 6.741 7.034 1.00 0.00 O ATOM 378 CB TRP A 26 13.032 8.780 8.516 1.00 0.00 C ATOM 379 CG TRP A 26 13.664 10.131 8.855 1.00 0.00 C ATOM 380 CD1 TRP A 26 14.967 10.438 8.927 1.00 0.00 C ATOM 381 CD2 TRP A 26 12.964 11.354 9.166 1.00 0.00 C ATOM 382 NE1 TRP A 26 15.156 11.763 9.261 1.00 0.00 N ATOM 383 CE2 TRP A 26 13.900 12.338 9.411 1.00 0.00 C ATOM 384 CE3 TRP A 26 11.585 11.620 9.239 1.00 0.00 C ATOM 385 CZ2 TRP A 26 13.559 13.654 9.745 1.00 0.00 C ATOM 386 CZ3 TRP A 26 11.261 12.941 9.573 1.00 0.00 C ATOM 387 CH2 TRP A 26 12.191 13.942 9.823 1.00 0.00 C ATOM 0 H TRP A 26 13.241 6.059 7.587 1.00 0.00 H new ATOM 0 HA TRP A 26 13.527 8.801 6.473 1.00 0.00 H new ATOM 0 HB2 TRP A 26 11.966 8.923 8.342 1.00 0.00 H new ATOM 0 HB3 TRP A 26 13.128 8.119 9.377 1.00 0.00 H new ATOM 0 HD1 TRP A 26 15.768 9.736 8.746 1.00 0.00 H new ATOM 0 HE1 TRP A 26 16.053 12.234 9.377 1.00 0.00 H new ATOM 0 HE3 TRP A 26 10.835 10.865 9.052 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 14.311 14.407 9.932 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 10.215 13.199 9.641 1.00 0.00 H new ATOM 0 HH2 TRP A 26 11.860 14.938 10.077 1.00 0.00 H new TER 397 TRP A 26