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 8 GLN : amide:sc=-0.00945 X(o=-0.47,f=-0.22) USER MOD Set 1.2: A 9 MET CE :methyl -176:sc= -0.461 (180deg=-0.533) 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 45:sc= 0.552 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 99:sc= -0.173 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.0832) USER MOD Single : A 16 GLN : amide:sc= -0.542 K(o=-0.54,f=-5.2!) USER MOD Single : A 18 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0272) USER MOD Single : A 19 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.254) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.839 12.850 8.032 1.00 0.00 N ATOM 2 CA LYS A 1 -2.208 11.685 8.628 1.00 0.00 C ATOM 3 C LYS A 1 -3.239 10.562 8.759 1.00 0.00 C ATOM 4 O LYS A 1 -4.150 10.643 9.581 1.00 0.00 O ATOM 5 CB LYS A 1 -1.537 12.059 9.952 1.00 0.00 C ATOM 6 CG LYS A 1 -0.095 11.549 9.999 1.00 0.00 C ATOM 7 CD LYS A 1 0.557 11.868 11.346 1.00 0.00 C ATOM 8 CE LYS A 1 1.903 12.566 11.151 1.00 0.00 C ATOM 9 NZ LYS A 1 1.825 13.977 11.593 1.00 0.00 N ATOM 0 H1 LYS A 1 -2.140 13.615 7.942 1.00 0.00 H new ATOM 0 H2 LYS A 1 -3.205 12.603 7.091 1.00 0.00 H new ATOM 0 H3 LYS A 1 -3.624 13.167 8.636 1.00 0.00 H new ATOM 0 HA LYS A 1 -1.411 11.313 7.985 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -1.548 13.142 10.076 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -2.103 11.637 10.783 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -0.081 10.472 9.830 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.482 12.005 9.195 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -0.105 12.504 11.933 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.699 10.948 11.912 1.00 0.00 H new ATOM 0 HE2 LYS A 1 2.675 12.044 11.716 1.00 0.00 H new ATOM 0 HE3 LYS A 1 2.193 12.523 10.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 2.748 14.436 11.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 1.102 14.476 11.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 1.570 14.012 12.601 1.00 0.00 H new ATOM 19 N SER A 2 -3.061 9.541 7.933 1.00 0.00 N ATOM 20 CA SER A 2 -3.964 8.403 7.945 1.00 0.00 C ATOM 21 C SER A 2 -3.359 7.246 7.148 1.00 0.00 C ATOM 22 O SER A 2 -2.455 7.451 6.339 1.00 0.00 O ATOM 23 CB SER A 2 -5.334 8.780 7.376 1.00 0.00 C ATOM 24 OG SER A 2 -6.263 9.120 8.401 1.00 0.00 O ATOM 0 H SER A 2 -2.305 9.478 7.251 1.00 0.00 H new ATOM 0 HA SER A 2 -4.104 8.089 8.979 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.223 9.622 6.693 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.726 7.947 6.793 1.00 0.00 H new ATOM 0 HG SER A 2 -5.832 9.715 9.049 1.00 0.00 H new ATOM 29 N SER A 3 -3.882 6.056 7.404 1.00 0.00 N ATOM 30 CA SER A 3 -3.404 4.866 6.720 1.00 0.00 C ATOM 31 C SER A 3 -4.571 4.151 6.036 1.00 0.00 C ATOM 32 O SER A 3 -5.095 3.170 6.559 1.00 0.00 O ATOM 33 CB SER A 3 -2.698 3.918 7.692 1.00 0.00 C ATOM 34 OG SER A 3 -1.315 3.770 7.383 1.00 0.00 O ATOM 0 H SER A 3 -4.632 5.890 8.075 1.00 0.00 H new ATOM 0 HA SER A 3 -2.681 5.173 5.964 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.804 4.296 8.709 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.183 2.942 7.663 1.00 0.00 H new ATOM 0 HG SER A 3 -0.900 3.159 8.027 1.00 0.00 H new ATOM 39 N ALA A 4 -4.944 4.672 4.876 1.00 0.00 N ATOM 40 CA ALA A 4 -6.039 4.097 4.114 1.00 0.00 C ATOM 41 C ALA A 4 -6.241 4.904 2.831 1.00 0.00 C ATOM 42 O ALA A 4 -6.209 6.133 2.854 1.00 0.00 O ATOM 43 CB ALA A 4 -7.299 4.056 4.982 1.00 0.00 C ATOM 0 H ALA A 4 -4.507 5.487 4.445 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.809 3.072 3.825 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -8.121 3.625 4.410 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.112 3.446 5.866 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.563 5.068 5.289 1.00 0.00 H new ATOM 49 N TYR A 5 -6.446 4.179 1.739 1.00 0.00 N ATOM 50 CA TYR A 5 -6.654 4.812 0.448 1.00 0.00 C ATOM 51 C TYR A 5 -7.355 3.860 -0.522 1.00 0.00 C ATOM 52 O TYR A 5 -6.843 3.584 -1.605 1.00 0.00 O ATOM 53 CB TYR A 5 -5.260 5.136 -0.091 1.00 0.00 C ATOM 54 CG TYR A 5 -4.484 6.148 0.756 1.00 0.00 C ATOM 55 CD1 TYR A 5 -4.610 7.499 0.504 1.00 0.00 C ATOM 56 CD2 TYR A 5 -3.657 5.708 1.770 1.00 0.00 C ATOM 57 CE1 TYR A 5 -3.881 8.451 1.301 1.00 0.00 C ATOM 58 CE2 TYR A 5 -2.928 6.661 2.567 1.00 0.00 C ATOM 59 CZ TYR A 5 -3.075 7.984 2.294 1.00 0.00 C ATOM 60 OH TYR A 5 -2.386 8.883 3.046 1.00 0.00 O ATOM 0 H TYR A 5 -6.472 3.159 1.723 1.00 0.00 H new ATOM 0 HA TYR A 5 -7.279 5.699 0.551 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.683 4.213 -0.155 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.355 5.524 -1.105 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.255 7.842 -0.291 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.557 4.651 1.965 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.971 9.511 1.115 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.279 6.331 3.364 1.00 0.00 H new ATOM 0 HH TYR A 5 -1.853 8.408 3.717 1.00 0.00 H new ATOM 69 N SER A 6 -8.517 3.385 -0.099 1.00 0.00 N ATOM 70 CA SER A 6 -9.294 2.469 -0.918 1.00 0.00 C ATOM 71 C SER A 6 -8.857 1.028 -0.650 1.00 0.00 C ATOM 72 O SER A 6 -9.690 0.127 -0.571 1.00 0.00 O ATOM 73 CB SER A 6 -9.148 2.801 -2.404 1.00 0.00 C ATOM 74 OG SER A 6 -9.147 4.207 -2.641 1.00 0.00 O ATOM 0 H SER A 6 -8.940 3.617 0.800 1.00 0.00 H new ATOM 0 HA SER A 6 -10.345 2.578 -0.651 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.221 2.369 -2.782 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.965 2.340 -2.960 1.00 0.00 H new ATOM 0 HG SER A 6 -8.224 4.520 -2.746 1.00 0.00 H new ATOM 79 N LEU A 7 -7.550 0.854 -0.519 1.00 0.00 N ATOM 80 CA LEU A 7 -6.992 -0.462 -0.262 1.00 0.00 C ATOM 81 C LEU A 7 -7.685 -1.076 0.957 1.00 0.00 C ATOM 82 O LEU A 7 -7.418 -0.683 2.091 1.00 0.00 O ATOM 83 CB LEU A 7 -5.469 -0.382 -0.127 1.00 0.00 C ATOM 84 CG LEU A 7 -4.912 -0.534 1.290 1.00 0.00 C ATOM 85 CD1 LEU A 7 -3.415 -0.847 1.259 1.00 0.00 C ATOM 86 CD2 LEU A 7 -5.223 0.702 2.136 1.00 0.00 C ATOM 0 H LEU A 7 -6.861 1.603 -0.586 1.00 0.00 H new ATOM 0 HA LEU A 7 -7.180 -1.126 -1.105 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.027 -1.156 -0.755 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -5.139 0.578 -0.525 1.00 0.00 H new ATOM 0 HG LEU A 7 -5.408 -1.381 1.764 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.044 -0.950 2.279 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.249 -1.778 0.716 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.884 -0.036 0.760 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -4.816 0.568 3.138 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.772 1.581 1.676 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.303 0.838 2.198 1.00 0.00 H new ATOM 97 N GLN A 8 -8.562 -2.031 0.680 1.00 0.00 N ATOM 98 CA GLN A 8 -9.296 -2.703 1.738 1.00 0.00 C ATOM 99 C GLN A 8 -10.064 -3.899 1.174 1.00 0.00 C ATOM 100 O GLN A 8 -10.120 -4.957 1.799 1.00 0.00 O ATOM 101 CB GLN A 8 -10.238 -1.733 2.453 1.00 0.00 C ATOM 102 CG GLN A 8 -11.469 -1.431 1.596 1.00 0.00 C ATOM 103 CD GLN A 8 -12.447 -0.521 2.341 1.00 0.00 C ATOM 104 OE1 GLN A 8 -12.071 0.458 2.964 1.00 0.00 O ATOM 105 NE2 GLN A 8 -13.719 -0.898 2.243 1.00 0.00 N ATOM 0 H GLN A 8 -8.780 -2.355 -0.262 1.00 0.00 H new ATOM 0 HA GLN A 8 -8.580 -3.071 2.473 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -10.550 -2.160 3.406 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -9.710 -0.806 2.676 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -11.160 -0.954 0.665 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -11.967 -2.363 1.327 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -13.965 -1.729 1.705 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -14.449 -0.356 2.706 1.00 0.00 H new ATOM 112 N MET A 9 -10.638 -3.691 -0.002 1.00 0.00 N ATOM 113 CA MET A 9 -11.402 -4.740 -0.658 1.00 0.00 C ATOM 114 C MET A 9 -10.642 -5.301 -1.861 1.00 0.00 C ATOM 115 O MET A 9 -10.877 -6.435 -2.275 1.00 0.00 O ATOM 116 CB MET A 9 -12.749 -4.178 -1.120 1.00 0.00 C ATOM 117 CG MET A 9 -12.557 -3.122 -2.209 1.00 0.00 C ATOM 118 SD MET A 9 -12.522 -1.492 -1.480 1.00 0.00 S ATOM 119 CE MET A 9 -14.249 -1.299 -1.070 1.00 0.00 C ATOM 0 H MET A 9 -10.590 -2.812 -0.518 1.00 0.00 H new ATOM 0 HA MET A 9 -11.562 -5.548 0.056 1.00 0.00 H new ATOM 0 HB2 MET A 9 -13.374 -4.987 -1.499 1.00 0.00 H new ATOM 0 HB3 MET A 9 -13.275 -3.739 -0.272 1.00 0.00 H new ATOM 0 HG2 MET A 9 -11.628 -3.308 -2.748 1.00 0.00 H new ATOM 0 HG3 MET A 9 -13.366 -3.187 -2.937 1.00 0.00 H new ATOM 0 HE1 MET A 9 -14.418 -0.300 -0.668 1.00 0.00 H new ATOM 0 HE2 MET A 9 -14.853 -1.436 -1.967 1.00 0.00 H new ATOM 0 HE3 MET A 9 -14.531 -2.043 -0.325 1.00 0.00 H new ATOM 127 N GLY A 10 -9.747 -4.479 -2.390 1.00 0.00 N ATOM 128 CA GLY A 10 -8.951 -4.878 -3.539 1.00 0.00 C ATOM 129 C GLY A 10 -8.045 -6.062 -3.193 1.00 0.00 C ATOM 130 O GLY A 10 -8.457 -6.978 -2.482 1.00 0.00 O ATOM 0 H GLY A 10 -9.555 -3.539 -2.044 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.608 -5.148 -4.366 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.344 -4.037 -3.875 1.00 0.00 H new ATOM 134 N ALA A 11 -6.827 -6.005 -3.712 1.00 0.00 N ATOM 135 CA ALA A 11 -5.859 -7.061 -3.466 1.00 0.00 C ATOM 136 C ALA A 11 -4.464 -6.568 -3.857 1.00 0.00 C ATOM 137 O ALA A 11 -3.577 -6.468 -3.011 1.00 0.00 O ATOM 138 CB ALA A 11 -6.270 -8.318 -4.234 1.00 0.00 C ATOM 0 H ALA A 11 -6.488 -5.245 -4.301 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.833 -7.320 -2.408 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.544 -9.110 -4.050 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.255 -8.643 -3.899 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -6.304 -8.098 -5.301 1.00 0.00 H new ATOM 144 N THR A 12 -4.314 -6.273 -5.141 1.00 0.00 N ATOM 145 CA THR A 12 -3.042 -5.794 -5.653 1.00 0.00 C ATOM 146 C THR A 12 -2.584 -4.559 -4.875 1.00 0.00 C ATOM 147 O THR A 12 -1.425 -4.469 -4.472 1.00 0.00 O ATOM 148 CB THR A 12 -3.202 -5.541 -7.154 1.00 0.00 C ATOM 149 OG1 THR A 12 -3.375 -6.842 -7.709 1.00 0.00 O ATOM 150 CG2 THR A 12 -1.916 -5.027 -7.803 1.00 0.00 C ATOM 0 H THR A 12 -5.052 -6.357 -5.840 1.00 0.00 H new ATOM 0 HA THR A 12 -2.256 -6.536 -5.515 1.00 0.00 H new ATOM 0 HB THR A 12 -4.003 -4.820 -7.316 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.488 -6.771 -8.680 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.085 -4.864 -8.867 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.622 -4.088 -7.335 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.122 -5.762 -7.670 1.00 0.00 H new ATOM 158 N ALA A 13 -3.518 -3.638 -4.686 1.00 0.00 N ATOM 159 CA ALA A 13 -3.224 -2.413 -3.964 1.00 0.00 C ATOM 160 C ALA A 13 -2.331 -2.735 -2.763 1.00 0.00 C ATOM 161 O ALA A 13 -1.278 -2.124 -2.586 1.00 0.00 O ATOM 162 CB ALA A 13 -4.534 -1.737 -3.552 1.00 0.00 C ATOM 0 H ALA A 13 -4.478 -3.716 -5.021 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.681 -1.713 -4.600 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.314 -0.817 -3.010 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.118 -1.503 -4.442 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.104 -2.409 -2.910 1.00 0.00 H new ATOM 168 N ILE A 14 -2.786 -3.693 -1.969 1.00 0.00 N ATOM 169 CA ILE A 14 -2.042 -4.105 -0.790 1.00 0.00 C ATOM 170 C ILE A 14 -0.557 -4.217 -1.143 1.00 0.00 C ATOM 171 O ILE A 14 0.293 -3.665 -0.447 1.00 0.00 O ATOM 172 CB ILE A 14 -2.633 -5.388 -0.204 1.00 0.00 C ATOM 173 CG1 ILE A 14 -4.029 -5.137 0.371 1.00 0.00 C ATOM 174 CG2 ILE A 14 -1.689 -6.003 0.830 1.00 0.00 C ATOM 175 CD1 ILE A 14 -5.105 -5.795 -0.493 1.00 0.00 C ATOM 0 H ILE A 14 -3.661 -4.196 -2.119 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.128 -3.355 -0.004 1.00 0.00 H new ATOM 0 HB ILE A 14 -2.744 -6.113 -1.011 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -4.083 -5.529 1.387 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -4.213 -4.064 0.433 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.133 -6.914 1.231 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.736 -6.241 0.357 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.524 -5.293 1.640 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.087 -5.601 -0.062 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.064 -5.383 -1.501 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.932 -6.870 -0.533 1.00 0.00 H new ATOM 186 N LYS A 15 -0.291 -4.934 -2.225 1.00 0.00 N ATOM 187 CA LYS A 15 1.075 -5.125 -2.678 1.00 0.00 C ATOM 188 C LYS A 15 1.748 -3.762 -2.846 1.00 0.00 C ATOM 189 O LYS A 15 2.915 -3.592 -2.494 1.00 0.00 O ATOM 190 CB LYS A 15 1.106 -5.985 -3.943 1.00 0.00 C ATOM 191 CG LYS A 15 2.534 -6.139 -4.469 1.00 0.00 C ATOM 192 CD LYS A 15 2.931 -4.941 -5.333 1.00 0.00 C ATOM 193 CE LYS A 15 3.829 -5.376 -6.494 1.00 0.00 C ATOM 194 NZ LYS A 15 3.034 -6.065 -7.534 1.00 0.00 N ATOM 0 H LYS A 15 -0.999 -5.390 -2.801 1.00 0.00 H new ATOM 0 HA LYS A 15 1.649 -5.675 -1.932 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.686 -6.968 -3.729 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.479 -5.531 -4.711 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.226 -6.234 -3.632 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.613 -7.056 -5.053 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.036 -4.456 -5.723 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.452 -4.204 -4.722 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.325 -4.506 -6.924 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.612 -6.040 -6.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 3.589 -6.127 -8.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.793 -7.023 -7.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.160 -5.530 -7.714 1.00 0.00 H new ATOM 204 N GLN A 16 0.983 -2.823 -3.385 1.00 0.00 N ATOM 205 CA GLN A 16 1.491 -1.479 -3.604 1.00 0.00 C ATOM 206 C GLN A 16 2.049 -0.903 -2.300 1.00 0.00 C ATOM 207 O GLN A 16 3.044 -0.180 -2.314 1.00 0.00 O ATOM 208 CB GLN A 16 0.405 -0.571 -4.184 1.00 0.00 C ATOM 209 CG GLN A 16 -0.131 0.391 -3.121 1.00 0.00 C ATOM 210 CD GLN A 16 -1.376 1.124 -3.624 1.00 0.00 C ATOM 211 OE1 GLN A 16 -2.289 0.540 -4.183 1.00 0.00 O ATOM 212 NE2 GLN A 16 -1.361 2.435 -3.395 1.00 0.00 N ATOM 0 H GLN A 16 0.016 -2.966 -3.676 1.00 0.00 H new ATOM 0 HA GLN A 16 2.301 -1.532 -4.331 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.810 -0.004 -5.022 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -0.411 -1.178 -4.575 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.372 -0.162 -2.213 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.640 1.115 -2.858 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -0.564 2.861 -2.921 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -2.146 3.014 -3.693 1.00 0.00 H new ATOM 219 N VAL A 17 1.385 -1.245 -1.207 1.00 0.00 N ATOM 220 CA VAL A 17 1.801 -0.771 0.101 1.00 0.00 C ATOM 221 C VAL A 17 3.288 -1.073 0.298 1.00 0.00 C ATOM 222 O VAL A 17 4.027 -0.249 0.833 1.00 0.00 O ATOM 223 CB VAL A 17 0.917 -1.388 1.187 1.00 0.00 C ATOM 224 CG1 VAL A 17 1.309 -0.870 2.572 1.00 0.00 C ATOM 225 CG2 VAL A 17 -0.564 -1.128 0.902 1.00 0.00 C ATOM 0 H VAL A 17 0.561 -1.846 -1.200 1.00 0.00 H new ATOM 0 HA VAL A 17 1.676 0.309 0.174 1.00 0.00 H new ATOM 0 HB VAL A 17 1.075 -2.466 1.176 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.666 -1.324 3.326 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.347 -1.130 2.777 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.194 0.213 2.601 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -1.170 -1.577 1.689 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.746 -0.054 0.872 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -0.832 -1.568 -0.058 1.00 0.00 H new ATOM 235 N LYS A 18 3.682 -2.258 -0.145 1.00 0.00 N ATOM 236 CA LYS A 18 5.068 -2.679 -0.024 1.00 0.00 C ATOM 237 C LYS A 18 5.956 -1.737 -0.841 1.00 0.00 C ATOM 238 O LYS A 18 7.076 -1.428 -0.437 1.00 0.00 O ATOM 239 CB LYS A 18 5.215 -4.152 -0.409 1.00 0.00 C ATOM 240 CG LYS A 18 6.434 -4.364 -1.311 1.00 0.00 C ATOM 241 CD LYS A 18 6.083 -4.095 -2.776 1.00 0.00 C ATOM 242 CE LYS A 18 5.721 -5.393 -3.500 1.00 0.00 C ATOM 243 NZ LYS A 18 6.942 -6.168 -3.819 1.00 0.00 N ATOM 0 H LYS A 18 3.066 -2.940 -0.588 1.00 0.00 H new ATOM 0 HA LYS A 18 5.399 -2.610 1.012 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.314 -4.759 0.491 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.315 -4.489 -0.923 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.242 -3.702 -0.999 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.799 -5.385 -1.202 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.247 -3.398 -2.831 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.928 -3.620 -3.275 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.057 -5.991 -2.876 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.178 -5.165 -4.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.692 -6.975 -4.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.621 -5.557 -4.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.371 -6.517 -2.939 1.00 0.00 H new ATOM 253 N LYS A 19 5.422 -1.309 -1.976 1.00 0.00 N ATOM 254 CA LYS A 19 6.152 -0.410 -2.853 1.00 0.00 C ATOM 255 C LYS A 19 6.386 0.919 -2.134 1.00 0.00 C ATOM 256 O LYS A 19 7.301 1.665 -2.480 1.00 0.00 O ATOM 257 CB LYS A 19 5.428 -0.265 -4.193 1.00 0.00 C ATOM 258 CG LYS A 19 5.472 1.183 -4.686 1.00 0.00 C ATOM 259 CD LYS A 19 4.416 2.035 -3.978 1.00 0.00 C ATOM 260 CE LYS A 19 3.200 2.262 -4.879 1.00 0.00 C ATOM 261 NZ LYS A 19 2.188 3.089 -4.186 1.00 0.00 N ATOM 0 H LYS A 19 4.493 -1.568 -2.308 1.00 0.00 H new ATOM 0 HA LYS A 19 7.133 -0.822 -3.089 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.890 -0.919 -4.933 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.392 -0.586 -4.087 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.462 1.602 -4.507 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.304 1.210 -5.763 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.104 1.542 -3.057 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.848 2.995 -3.695 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.510 2.753 -5.801 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.764 1.303 -5.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.291 3.052 -4.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.041 2.724 -3.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.519 4.074 -4.136 1.00 0.00 H new ATOM 271 N LEU A 20 5.544 1.176 -1.144 1.00 0.00 N ATOM 272 CA LEU A 20 5.647 2.403 -0.371 1.00 0.00 C ATOM 273 C LEU A 20 6.572 2.170 0.825 1.00 0.00 C ATOM 274 O LEU A 20 7.068 3.123 1.425 1.00 0.00 O ATOM 275 CB LEU A 20 4.257 2.911 0.015 1.00 0.00 C ATOM 276 CG LEU A 20 3.862 2.733 1.482 1.00 0.00 C ATOM 277 CD1 LEU A 20 4.624 3.711 2.378 1.00 0.00 C ATOM 278 CD2 LEU A 20 2.347 2.854 1.660 1.00 0.00 C ATOM 0 H LEU A 20 4.787 0.555 -0.859 1.00 0.00 H new ATOM 0 HA LEU A 20 6.095 3.196 -0.971 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.198 3.971 -0.230 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.520 2.399 -0.604 1.00 0.00 H new ATOM 0 HG LEU A 20 4.144 1.727 1.792 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.324 3.563 3.415 1.00 0.00 H new ATOM 0 HD12 LEU A 20 5.695 3.534 2.281 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.396 4.733 2.077 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.093 2.724 2.712 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.019 3.839 1.327 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.849 2.086 1.068 1.00 0.00 H new ATOM 289 N PHE A 21 6.775 0.899 1.136 1.00 0.00 N ATOM 290 CA PHE A 21 7.632 0.529 2.251 1.00 0.00 C ATOM 291 C PHE A 21 9.107 0.583 1.850 1.00 0.00 C ATOM 292 O PHE A 21 9.985 0.645 2.710 1.00 0.00 O ATOM 293 CB PHE A 21 7.272 -0.909 2.634 1.00 0.00 C ATOM 294 CG PHE A 21 6.538 -1.032 3.970 1.00 0.00 C ATOM 295 CD1 PHE A 21 7.244 -1.171 5.124 1.00 0.00 C ATOM 296 CD2 PHE A 21 5.178 -1.001 4.005 1.00 0.00 C ATOM 297 CE1 PHE A 21 6.563 -1.286 6.365 1.00 0.00 C ATOM 298 CE2 PHE A 21 4.497 -1.115 5.245 1.00 0.00 C ATOM 299 CZ PHE A 21 5.204 -1.256 6.399 1.00 0.00 C ATOM 0 H PHE A 21 6.361 0.112 0.636 1.00 0.00 H new ATOM 0 HA PHE A 21 7.483 1.221 3.080 1.00 0.00 H new ATOM 0 HB2 PHE A 21 6.650 -1.338 1.849 1.00 0.00 H new ATOM 0 HB3 PHE A 21 8.185 -1.502 2.677 1.00 0.00 H new ATOM 0 HD1 PHE A 21 8.323 -1.194 5.097 1.00 0.00 H new ATOM 0 HD2 PHE A 21 4.617 -0.890 3.089 1.00 0.00 H new ATOM 0 HE1 PHE A 21 7.124 -1.397 7.281 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.418 -1.090 5.273 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.686 -1.344 7.342 1.00 0.00 H new ATOM 308 N LYS A 22 9.334 0.558 0.545 1.00 0.00 N ATOM 309 CA LYS A 22 10.688 0.605 0.020 1.00 0.00 C ATOM 310 C LYS A 22 11.468 1.715 0.729 1.00 0.00 C ATOM 311 O LYS A 22 12.693 1.658 0.816 1.00 0.00 O ATOM 312 CB LYS A 22 10.669 0.743 -1.503 1.00 0.00 C ATOM 313 CG LYS A 22 10.740 2.214 -1.921 1.00 0.00 C ATOM 314 CD LYS A 22 9.513 2.983 -1.432 1.00 0.00 C ATOM 315 CE LYS A 22 8.852 3.747 -2.581 1.00 0.00 C ATOM 316 NZ LYS A 22 9.662 4.929 -2.952 1.00 0.00 N ATOM 0 H LYS A 22 8.603 0.506 -0.164 1.00 0.00 H new ATOM 0 HA LYS A 22 11.208 -0.331 0.225 1.00 0.00 H new ATOM 0 HB2 LYS A 22 11.510 0.198 -1.932 1.00 0.00 H new ATOM 0 HB3 LYS A 22 9.761 0.291 -1.901 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.644 2.668 -1.514 1.00 0.00 H new ATOM 0 HG3 LYS A 22 10.809 2.284 -3.007 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.796 2.290 -0.992 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.805 3.681 -0.647 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.739 3.091 -3.444 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.851 4.063 -2.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.199 5.436 -3.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.748 5.562 -2.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.609 4.621 -3.252 1.00 0.00 H new ATOM 326 N LYS A 23 10.724 2.697 1.215 1.00 0.00 N ATOM 327 CA LYS A 23 11.331 3.819 1.914 1.00 0.00 C ATOM 328 C LYS A 23 11.245 3.581 3.423 1.00 0.00 C ATOM 329 O LYS A 23 12.124 4.003 4.172 1.00 0.00 O ATOM 330 CB LYS A 23 10.698 5.136 1.461 1.00 0.00 C ATOM 331 CG LYS A 23 9.174 5.083 1.582 1.00 0.00 C ATOM 332 CD LYS A 23 8.638 6.322 2.301 1.00 0.00 C ATOM 333 CE LYS A 23 8.191 7.388 1.298 1.00 0.00 C ATOM 334 NZ LYS A 23 6.797 7.141 0.866 1.00 0.00 N ATOM 0 H LYS A 23 9.708 2.740 1.139 1.00 0.00 H new ATOM 0 HA LYS A 23 12.389 3.898 1.664 1.00 0.00 H new ATOM 0 HB2 LYS A 23 11.086 5.956 2.065 1.00 0.00 H new ATOM 0 HB3 LYS A 23 10.977 5.341 0.428 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.729 5.013 0.589 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.880 4.186 2.127 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.799 6.043 2.938 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.410 6.731 2.952 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.268 8.377 1.751 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.853 7.381 0.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.509 7.873 0.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.734 6.206 0.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.167 7.170 1.693 1.00 0.00 H new ATOM 344 N TRP A 24 10.178 2.907 3.823 1.00 0.00 N ATOM 345 CA TRP A 24 9.965 2.609 5.229 1.00 0.00 C ATOM 346 C TRP A 24 11.054 1.631 5.675 1.00 0.00 C ATOM 347 O TRP A 24 11.525 0.817 4.882 1.00 0.00 O ATOM 348 CB TRP A 24 8.550 2.078 5.470 1.00 0.00 C ATOM 349 CG TRP A 24 7.449 3.111 5.227 1.00 0.00 C ATOM 350 CD1 TRP A 24 7.561 4.318 4.656 1.00 0.00 C ATOM 351 CD2 TRP A 24 6.053 2.978 5.573 1.00 0.00 C ATOM 352 NE1 TRP A 24 6.345 4.970 4.609 1.00 0.00 N ATOM 353 CE2 TRP A 24 5.399 4.129 5.184 1.00 0.00 C ATOM 354 CE3 TRP A 24 5.368 1.919 6.194 1.00 0.00 C ATOM 355 CZ2 TRP A 24 4.027 4.333 5.374 1.00 0.00 C ATOM 356 CZ3 TRP A 24 3.996 2.138 6.376 1.00 0.00 C ATOM 357 CH2 TRP A 24 3.324 3.291 5.990 1.00 0.00 C ATOM 0 H TRP A 24 9.451 2.558 3.198 1.00 0.00 H new ATOM 0 HA TRP A 24 10.042 3.515 5.831 1.00 0.00 H new ATOM 0 HB2 TRP A 24 8.379 1.220 4.820 1.00 0.00 H new ATOM 0 HB3 TRP A 24 8.477 1.719 6.497 1.00 0.00 H new ATOM 0 HD1 TRP A 24 8.486 4.729 4.280 1.00 0.00 H new ATOM 0 HE1 TRP A 24 6.172 5.898 4.223 1.00 0.00 H new ATOM 0 HE3 TRP A 24 5.860 1.009 6.506 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 3.538 5.244 5.062 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 3.421 1.356 6.849 1.00 0.00 H new ATOM 0 HH2 TRP A 24 2.262 3.383 6.165 1.00 0.00 H new ATOM 367 N GLY A 25 11.424 1.744 6.942 1.00 0.00 N ATOM 368 CA GLY A 25 12.448 0.879 7.502 1.00 0.00 C ATOM 369 C GLY A 25 13.674 1.689 7.930 1.00 0.00 C ATOM 370 O GLY A 25 14.691 1.695 7.237 1.00 0.00 O ATOM 0 H GLY A 25 11.033 2.421 7.597 1.00 0.00 H new ATOM 0 HA2 GLY A 25 12.045 0.341 8.360 1.00 0.00 H new ATOM 0 HA3 GLY A 25 12.741 0.131 6.765 1.00 0.00 H new ATOM 374 N TRP A 26 13.538 2.352 9.069 1.00 0.00 N ATOM 375 CA TRP A 26 14.623 3.163 9.597 1.00 0.00 C ATOM 376 C TRP A 26 14.496 3.188 11.121 1.00 0.00 C ATOM 377 O TRP A 26 15.499 3.200 11.832 1.00 0.00 O ATOM 378 CB TRP A 26 14.616 4.560 8.974 1.00 0.00 C ATOM 379 CG TRP A 26 15.935 4.948 8.302 1.00 0.00 C ATOM 380 CD1 TRP A 26 16.614 4.273 7.365 1.00 0.00 C ATOM 381 CD2 TRP A 26 16.712 6.138 8.557 1.00 0.00 C ATOM 382 NE1 TRP A 26 17.767 4.937 6.998 1.00 0.00 N ATOM 383 CE2 TRP A 26 17.828 6.107 7.746 1.00 0.00 C ATOM 384 CE3 TRP A 26 16.478 7.205 9.442 1.00 0.00 C ATOM 385 CZ2 TRP A 26 18.799 7.116 7.740 1.00 0.00 C ATOM 386 CZ3 TRP A 26 17.458 8.205 9.425 1.00 0.00 C ATOM 387 CH2 TRP A 26 18.588 8.189 8.615 1.00 0.00 C ATOM 0 H TRP A 26 12.694 2.344 9.641 1.00 0.00 H new ATOM 0 HA TRP A 26 15.589 2.732 9.335 1.00 0.00 H new ATOM 0 HB2 TRP A 26 13.815 4.614 8.237 1.00 0.00 H new ATOM 0 HB3 TRP A 26 14.386 5.291 9.749 1.00 0.00 H new ATOM 0 HD1 TRP A 26 16.299 3.328 6.949 1.00 0.00 H new ATOM 0 HE1 TRP A 26 18.449 4.626 6.306 1.00 0.00 H new ATOM 0 HE3 TRP A 26 15.611 7.250 10.084 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 19.664 7.069 7.095 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 17.327 9.048 10.087 1.00 0.00 H new ATOM 0 HH2 TRP A 26 19.300 9.000 8.660 1.00 0.00 H new TER 397 TRP A 26