USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=8 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 22 LYS NZ :NH3+ 159:sc= -2.15 (180deg=-3.03!) USER MOD Set 1.2: A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -140:sc= 0.0188 (180deg=-1.22) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 42:sc= 0.165 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0.00528 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 127:sc= 0.206 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.674 X(o=-0.67,f=-0.88) USER MOD Single : A 18 LYS NZ :NH3+ -158:sc= -0.0232 (180deg=-0.265) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -1.017 7.304 5.433 1.00 0.00 N ATOM 2 CA LYS A 1 -1.755 6.498 6.390 1.00 0.00 C ATOM 3 C LYS A 1 -3.143 7.107 6.601 1.00 0.00 C ATOM 4 O LYS A 1 -4.153 6.483 6.281 1.00 0.00 O ATOM 5 CB LYS A 1 -0.952 6.334 7.684 1.00 0.00 C ATOM 6 CG LYS A 1 -0.643 4.860 7.954 1.00 0.00 C ATOM 7 CD LYS A 1 -1.640 4.265 8.951 1.00 0.00 C ATOM 8 CE LYS A 1 -2.385 3.078 8.338 1.00 0.00 C ATOM 9 NZ LYS A 1 -3.279 3.532 7.248 1.00 0.00 N ATOM 0 H1 LYS A 1 -0.073 6.893 5.287 1.00 0.00 H new ATOM 0 H2 LYS A 1 -1.529 7.324 4.528 1.00 0.00 H new ATOM 0 H3 LYS A 1 -0.920 8.273 5.797 1.00 0.00 H new ATOM 0 HA LYS A 1 -1.904 5.490 6.004 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -0.022 6.897 7.613 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -1.514 6.751 8.520 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -0.679 4.300 7.020 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.370 4.763 8.345 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -1.113 3.944 9.850 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -2.355 5.029 9.256 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -1.669 2.353 7.951 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.968 2.571 9.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.176 3.008 7.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -3.466 4.550 7.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -2.823 3.357 6.330 1.00 0.00 H new ATOM 19 N SER A 2 -3.147 8.318 7.138 1.00 0.00 N ATOM 20 CA SER A 2 -4.394 9.018 7.395 1.00 0.00 C ATOM 21 C SER A 2 -5.373 8.783 6.243 1.00 0.00 C ATOM 22 O SER A 2 -6.478 8.286 6.455 1.00 0.00 O ATOM 23 CB SER A 2 -4.154 10.517 7.591 1.00 0.00 C ATOM 24 OG SER A 2 -5.265 11.158 8.211 1.00 0.00 O ATOM 0 H SER A 2 -2.307 8.832 7.402 1.00 0.00 H new ATOM 0 HA SER A 2 -4.825 8.623 8.315 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.263 10.665 8.201 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.959 10.983 6.625 1.00 0.00 H new ATOM 0 HG SER A 2 -5.073 12.113 8.320 1.00 0.00 H new ATOM 29 N SER A 3 -4.932 9.151 5.049 1.00 0.00 N ATOM 30 CA SER A 3 -5.755 8.986 3.864 1.00 0.00 C ATOM 31 C SER A 3 -5.952 7.499 3.566 1.00 0.00 C ATOM 32 O SER A 3 -5.002 6.803 3.210 1.00 0.00 O ATOM 33 CB SER A 3 -5.132 9.692 2.658 1.00 0.00 C ATOM 34 OG SER A 3 -3.756 9.361 2.499 1.00 0.00 O ATOM 0 H SER A 3 -4.015 9.563 4.877 1.00 0.00 H new ATOM 0 HA SER A 3 -6.726 9.442 4.056 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.678 9.417 1.755 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.234 10.771 2.777 1.00 0.00 H new ATOM 0 HG SER A 3 -3.630 8.402 2.654 1.00 0.00 H new ATOM 39 N ALA A 4 -7.191 7.054 3.722 1.00 0.00 N ATOM 40 CA ALA A 4 -7.524 5.663 3.473 1.00 0.00 C ATOM 41 C ALA A 4 -8.506 5.578 2.305 1.00 0.00 C ATOM 42 O ALA A 4 -9.658 5.993 2.425 1.00 0.00 O ATOM 43 CB ALA A 4 -8.084 5.035 4.752 1.00 0.00 C ATOM 0 H ALA A 4 -7.976 7.634 4.018 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.633 5.100 3.195 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -8.334 3.991 4.565 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.337 5.093 5.543 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -8.981 5.573 5.059 1.00 0.00 H new ATOM 49 N TYR A 5 -8.016 5.038 1.198 1.00 0.00 N ATOM 50 CA TYR A 5 -8.837 4.894 0.007 1.00 0.00 C ATOM 51 C TYR A 5 -8.622 3.526 -0.644 1.00 0.00 C ATOM 52 O TYR A 5 -8.404 3.437 -1.851 1.00 0.00 O ATOM 53 CB TYR A 5 -8.371 5.985 -0.960 1.00 0.00 C ATOM 54 CG TYR A 5 -8.358 7.389 -0.354 1.00 0.00 C ATOM 55 CD1 TYR A 5 -9.417 7.816 0.421 1.00 0.00 C ATOM 56 CD2 TYR A 5 -7.287 8.230 -0.583 1.00 0.00 C ATOM 57 CE1 TYR A 5 -9.404 9.139 0.991 1.00 0.00 C ATOM 58 CE2 TYR A 5 -7.275 9.551 -0.013 1.00 0.00 C ATOM 59 CZ TYR A 5 -8.334 9.941 0.746 1.00 0.00 C ATOM 60 OH TYR A 5 -8.323 11.190 1.285 1.00 0.00 O ATOM 0 H TYR A 5 -7.060 4.695 1.101 1.00 0.00 H new ATOM 0 HA TYR A 5 -9.895 4.980 0.256 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.368 5.742 -1.310 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -9.022 5.984 -1.834 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -10.255 7.159 0.600 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.458 7.896 -1.190 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -10.226 9.486 1.599 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.443 10.218 -0.184 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.497 11.650 1.028 1.00 0.00 H new ATOM 69 N SER A 6 -8.692 2.495 0.185 1.00 0.00 N ATOM 70 CA SER A 6 -8.510 1.136 -0.295 1.00 0.00 C ATOM 71 C SER A 6 -9.636 0.765 -1.262 1.00 0.00 C ATOM 72 O SER A 6 -10.765 1.229 -1.111 1.00 0.00 O ATOM 73 CB SER A 6 -8.460 0.142 0.867 1.00 0.00 C ATOM 74 OG SER A 6 -9.480 0.395 1.830 1.00 0.00 O ATOM 0 H SER A 6 -8.872 2.574 1.186 1.00 0.00 H new ATOM 0 HA SER A 6 -7.557 1.086 -0.822 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.568 -0.872 0.482 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.484 0.197 1.349 1.00 0.00 H new ATOM 0 HG SER A 6 -9.416 -0.261 2.555 1.00 0.00 H new ATOM 79 N LEU A 7 -9.291 -0.067 -2.233 1.00 0.00 N ATOM 80 CA LEU A 7 -10.259 -0.504 -3.224 1.00 0.00 C ATOM 81 C LEU A 7 -10.741 -1.914 -2.871 1.00 0.00 C ATOM 82 O LEU A 7 -11.944 -2.172 -2.839 1.00 0.00 O ATOM 83 CB LEU A 7 -9.674 -0.389 -4.632 1.00 0.00 C ATOM 84 CG LEU A 7 -10.218 -1.376 -5.668 1.00 0.00 C ATOM 85 CD1 LEU A 7 -11.748 -1.397 -5.654 1.00 0.00 C ATOM 86 CD2 LEU A 7 -9.662 -1.071 -7.060 1.00 0.00 C ATOM 0 H LEU A 7 -8.354 -0.450 -2.355 1.00 0.00 H new ATOM 0 HA LEU A 7 -11.134 0.145 -3.214 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -9.851 0.623 -4.996 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.594 -0.520 -4.567 1.00 0.00 H new ATOM 0 HG LEU A 7 -9.879 -2.376 -5.398 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.109 -2.106 -6.399 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -12.099 -1.698 -4.667 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.128 -0.402 -5.886 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.064 -1.787 -7.777 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.950 -0.062 -7.354 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -8.575 -1.147 -7.042 1.00 0.00 H new ATOM 97 N GLN A 8 -9.779 -2.787 -2.617 1.00 0.00 N ATOM 98 CA GLN A 8 -10.090 -4.163 -2.269 1.00 0.00 C ATOM 99 C GLN A 8 -9.439 -4.533 -0.934 1.00 0.00 C ATOM 100 O GLN A 8 -9.824 -4.014 0.113 1.00 0.00 O ATOM 101 CB GLN A 8 -9.652 -5.122 -3.377 1.00 0.00 C ATOM 102 CG GLN A 8 -10.031 -6.565 -3.035 1.00 0.00 C ATOM 103 CD GLN A 8 -11.095 -7.094 -3.999 1.00 0.00 C ATOM 104 OE1 GLN A 8 -10.814 -7.829 -4.931 1.00 0.00 O ATOM 105 NE2 GLN A 8 -12.329 -6.682 -3.722 1.00 0.00 N ATOM 0 H GLN A 8 -8.783 -2.569 -2.645 1.00 0.00 H new ATOM 0 HA GLN A 8 -11.171 -4.254 -2.162 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -10.119 -4.833 -4.319 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -8.574 -5.050 -3.520 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -9.145 -7.199 -3.082 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -10.405 -6.614 -2.012 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -12.494 -6.067 -2.926 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -13.110 -6.982 -4.306 1.00 0.00 H new ATOM 112 N MET A 9 -8.466 -5.428 -1.015 1.00 0.00 N ATOM 113 CA MET A 9 -7.758 -5.874 0.173 1.00 0.00 C ATOM 114 C MET A 9 -6.713 -6.935 -0.176 1.00 0.00 C ATOM 115 O MET A 9 -5.652 -6.993 0.444 1.00 0.00 O ATOM 116 CB MET A 9 -8.758 -6.453 1.176 1.00 0.00 C ATOM 117 CG MET A 9 -9.420 -7.716 0.624 1.00 0.00 C ATOM 118 SD MET A 9 -10.477 -8.445 1.863 1.00 0.00 S ATOM 119 CE MET A 9 -11.801 -9.045 0.828 1.00 0.00 C ATOM 0 H MET A 9 -8.151 -5.857 -1.885 1.00 0.00 H new ATOM 0 HA MET A 9 -7.246 -5.017 0.610 1.00 0.00 H new ATOM 0 HB2 MET A 9 -8.248 -6.685 2.111 1.00 0.00 H new ATOM 0 HB3 MET A 9 -9.521 -5.709 1.405 1.00 0.00 H new ATOM 0 HG2 MET A 9 -10.002 -7.472 -0.264 1.00 0.00 H new ATOM 0 HG3 MET A 9 -8.657 -8.432 0.318 1.00 0.00 H new ATOM 0 HE1 MET A 9 -12.554 -9.533 1.447 1.00 0.00 H new ATOM 0 HE2 MET A 9 -12.254 -8.209 0.296 1.00 0.00 H new ATOM 0 HE3 MET A 9 -11.404 -9.761 0.108 1.00 0.00 H new ATOM 127 N GLY A 10 -7.049 -7.746 -1.168 1.00 0.00 N ATOM 128 CA GLY A 10 -6.153 -8.802 -1.608 1.00 0.00 C ATOM 129 C GLY A 10 -5.695 -8.567 -3.049 1.00 0.00 C ATOM 130 O GLY A 10 -5.637 -9.503 -3.846 1.00 0.00 O ATOM 0 H GLY A 10 -7.930 -7.693 -1.680 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.286 -8.846 -0.949 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.657 -9.766 -1.535 1.00 0.00 H new ATOM 134 N ALA A 11 -5.382 -7.314 -3.340 1.00 0.00 N ATOM 135 CA ALA A 11 -4.931 -6.945 -4.671 1.00 0.00 C ATOM 136 C ALA A 11 -4.434 -5.498 -4.655 1.00 0.00 C ATOM 137 O ALA A 11 -3.312 -5.219 -5.075 1.00 0.00 O ATOM 138 CB ALA A 11 -6.068 -7.159 -5.674 1.00 0.00 C ATOM 0 H ALA A 11 -5.432 -6.541 -2.677 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.098 -7.576 -4.981 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.729 -6.882 -6.672 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -6.365 -8.208 -5.669 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -6.920 -6.540 -5.395 1.00 0.00 H new ATOM 144 N THR A 12 -5.293 -4.617 -4.165 1.00 0.00 N ATOM 145 CA THR A 12 -4.955 -3.206 -4.087 1.00 0.00 C ATOM 146 C THR A 12 -3.991 -2.951 -2.927 1.00 0.00 C ATOM 147 O THR A 12 -2.997 -2.244 -3.084 1.00 0.00 O ATOM 148 CB THR A 12 -6.258 -2.413 -3.979 1.00 0.00 C ATOM 149 OG1 THR A 12 -6.801 -2.805 -2.722 1.00 0.00 O ATOM 150 CG2 THR A 12 -7.307 -2.868 -4.997 1.00 0.00 C ATOM 0 H THR A 12 -6.223 -4.853 -3.818 1.00 0.00 H new ATOM 0 HA THR A 12 -4.430 -2.876 -4.983 1.00 0.00 H new ATOM 0 HB THR A 12 -6.050 -1.353 -4.122 1.00 0.00 H new ATOM 0 HG1 THR A 12 -6.996 -2.007 -2.187 1.00 0.00 H new ATOM 0 HG21 THR A 12 -8.212 -2.273 -4.877 1.00 0.00 H new ATOM 0 HG22 THR A 12 -6.916 -2.735 -6.006 1.00 0.00 H new ATOM 0 HG23 THR A 12 -7.540 -3.920 -4.834 1.00 0.00 H new ATOM 158 N ALA A 13 -4.319 -3.541 -1.787 1.00 0.00 N ATOM 159 CA ALA A 13 -3.496 -3.386 -0.600 1.00 0.00 C ATOM 160 C ALA A 13 -2.042 -3.715 -0.948 1.00 0.00 C ATOM 161 O ALA A 13 -1.119 -3.090 -0.427 1.00 0.00 O ATOM 162 CB ALA A 13 -4.042 -4.275 0.520 1.00 0.00 C ATOM 0 H ALA A 13 -5.144 -4.127 -1.660 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.526 -2.356 -0.243 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.424 -4.159 1.411 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.067 -3.984 0.749 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.024 -5.317 0.199 1.00 0.00 H new ATOM 168 N ILE A 14 -1.884 -4.695 -1.825 1.00 0.00 N ATOM 169 CA ILE A 14 -0.559 -5.113 -2.248 1.00 0.00 C ATOM 170 C ILE A 14 0.287 -3.878 -2.559 1.00 0.00 C ATOM 171 O ILE A 14 1.435 -3.782 -2.128 1.00 0.00 O ATOM 172 CB ILE A 14 -0.655 -6.102 -3.412 1.00 0.00 C ATOM 173 CG1 ILE A 14 -0.997 -7.507 -2.911 1.00 0.00 C ATOM 174 CG2 ILE A 14 0.624 -6.088 -4.251 1.00 0.00 C ATOM 175 CD1 ILE A 14 -2.499 -7.777 -3.019 1.00 0.00 C ATOM 0 H ILE A 14 -2.652 -5.212 -2.254 1.00 0.00 H new ATOM 0 HA ILE A 14 -0.055 -5.650 -1.444 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.470 -5.785 -4.063 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.448 -8.248 -3.492 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.678 -7.615 -1.874 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.529 -6.800 -5.071 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.783 -5.088 -4.655 1.00 0.00 H new ATOM 0 HG23 ILE A 14 1.472 -6.366 -3.626 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.715 -8.782 -2.657 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -3.044 -7.049 -2.417 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -2.810 -7.692 -4.060 1.00 0.00 H new ATOM 186 N LYS A 15 -0.313 -2.962 -3.306 1.00 0.00 N ATOM 187 CA LYS A 15 0.371 -1.736 -3.679 1.00 0.00 C ATOM 188 C LYS A 15 0.771 -0.974 -2.414 1.00 0.00 C ATOM 189 O LYS A 15 1.868 -0.424 -2.339 1.00 0.00 O ATOM 190 CB LYS A 15 -0.488 -0.917 -4.645 1.00 0.00 C ATOM 191 CG LYS A 15 -1.361 0.086 -3.887 1.00 0.00 C ATOM 192 CD LYS A 15 -0.531 1.275 -3.398 1.00 0.00 C ATOM 193 CE LYS A 15 -1.267 2.594 -3.642 1.00 0.00 C ATOM 194 NZ LYS A 15 -2.386 2.747 -2.686 1.00 0.00 N ATOM 0 H LYS A 15 -1.265 -3.045 -3.663 1.00 0.00 H new ATOM 0 HA LYS A 15 1.291 -1.962 -4.219 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.154 -0.387 -5.348 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.120 -1.585 -5.231 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.162 0.440 -4.536 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.833 -0.407 -3.037 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.320 1.163 -2.334 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.429 1.289 -3.913 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.574 3.429 -3.537 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.647 2.622 -4.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.875 3.647 -2.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.055 1.960 -2.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.016 2.742 -1.714 1.00 0.00 H new ATOM 204 N GLN A 16 -0.140 -0.967 -1.453 1.00 0.00 N ATOM 205 CA GLN A 16 0.104 -0.282 -0.195 1.00 0.00 C ATOM 206 C GLN A 16 1.398 -0.791 0.444 1.00 0.00 C ATOM 207 O GLN A 16 2.042 -0.073 1.206 1.00 0.00 O ATOM 208 CB GLN A 16 -1.081 -0.447 0.758 1.00 0.00 C ATOM 209 CG GLN A 16 -2.382 0.019 0.101 1.00 0.00 C ATOM 210 CD GLN A 16 -3.533 0.022 1.109 1.00 0.00 C ATOM 211 OE1 GLN A 16 -3.363 0.299 2.285 1.00 0.00 O ATOM 212 NE2 GLN A 16 -4.713 -0.298 0.583 1.00 0.00 N ATOM 0 H GLN A 16 -1.049 -1.425 -1.520 1.00 0.00 H new ATOM 0 HA GLN A 16 0.217 0.783 -0.399 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -1.172 -1.492 1.053 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -0.903 0.126 1.668 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -2.249 1.021 -0.308 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -2.627 -0.637 -0.735 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -4.786 -0.519 -0.410 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.545 -0.322 1.173 1.00 0.00 H new ATOM 219 N VAL A 17 1.738 -2.027 0.110 1.00 0.00 N ATOM 220 CA VAL A 17 2.943 -2.641 0.643 1.00 0.00 C ATOM 221 C VAL A 17 4.130 -1.704 0.415 1.00 0.00 C ATOM 222 O VAL A 17 4.958 -1.518 1.305 1.00 0.00 O ATOM 223 CB VAL A 17 3.144 -4.024 0.021 1.00 0.00 C ATOM 224 CG1 VAL A 17 4.397 -4.701 0.580 1.00 0.00 C ATOM 225 CG2 VAL A 17 1.909 -4.903 0.225 1.00 0.00 C ATOM 0 H VAL A 17 1.201 -2.620 -0.523 1.00 0.00 H new ATOM 0 HA VAL A 17 2.851 -2.794 1.718 1.00 0.00 H new ATOM 0 HB VAL A 17 3.286 -3.890 -1.051 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.516 -5.682 0.121 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.271 -4.089 0.359 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.298 -4.815 1.659 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.079 -5.880 -0.227 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.721 -5.024 1.292 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.045 -4.432 -0.244 1.00 0.00 H new ATOM 235 N LYS A 18 4.176 -1.139 -0.783 1.00 0.00 N ATOM 236 CA LYS A 18 5.249 -0.226 -1.139 1.00 0.00 C ATOM 237 C LYS A 18 5.153 1.030 -0.272 1.00 0.00 C ATOM 238 O LYS A 18 6.169 1.631 0.073 1.00 0.00 O ATOM 239 CB LYS A 18 5.232 0.060 -2.642 1.00 0.00 C ATOM 240 CG LYS A 18 5.429 1.552 -2.918 1.00 0.00 C ATOM 241 CD LYS A 18 4.105 2.309 -2.811 1.00 0.00 C ATOM 242 CE LYS A 18 3.439 2.448 -4.182 1.00 0.00 C ATOM 243 NZ LYS A 18 4.186 3.406 -5.025 1.00 0.00 N ATOM 0 H LYS A 18 3.488 -1.296 -1.519 1.00 0.00 H new ATOM 0 HA LYS A 18 6.219 -0.680 -0.936 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.019 -0.512 -3.134 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.285 -0.270 -3.068 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.146 1.965 -2.209 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.851 1.689 -3.914 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.436 1.784 -2.130 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.281 3.297 -2.386 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.399 1.476 -4.674 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.410 2.787 -4.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.561 3.774 -5.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.525 4.194 -4.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.998 2.925 -5.461 1.00 0.00 H new ATOM 253 N LYS A 19 3.921 1.391 0.055 1.00 0.00 N ATOM 254 CA LYS A 19 3.677 2.566 0.875 1.00 0.00 C ATOM 255 C LYS A 19 4.254 2.334 2.273 1.00 0.00 C ATOM 256 O LYS A 19 4.453 3.283 3.031 1.00 0.00 O ATOM 257 CB LYS A 19 2.189 2.921 0.875 1.00 0.00 C ATOM 258 CG LYS A 19 1.738 3.398 2.257 1.00 0.00 C ATOM 259 CD LYS A 19 1.547 2.215 3.209 1.00 0.00 C ATOM 260 CE LYS A 19 0.064 1.866 3.357 1.00 0.00 C ATOM 261 NZ LYS A 19 -0.584 2.762 4.341 1.00 0.00 N ATOM 0 H LYS A 19 3.080 0.890 -0.233 1.00 0.00 H new ATOM 0 HA LYS A 19 4.187 3.434 0.458 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.998 3.700 0.137 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.604 2.050 0.578 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.478 4.085 2.668 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.804 3.952 2.168 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.093 1.349 2.834 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.967 2.457 4.185 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.435 1.955 2.392 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.042 0.829 3.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.590 2.511 4.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.119 2.657 5.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.500 3.748 4.021 1.00 0.00 H new ATOM 271 N LEU A 20 4.506 1.068 2.573 1.00 0.00 N ATOM 272 CA LEU A 20 5.056 0.700 3.867 1.00 0.00 C ATOM 273 C LEU A 20 6.570 0.525 3.741 1.00 0.00 C ATOM 274 O LEU A 20 7.281 0.498 4.744 1.00 0.00 O ATOM 275 CB LEU A 20 4.337 -0.530 4.423 1.00 0.00 C ATOM 276 CG LEU A 20 5.117 -1.846 4.363 1.00 0.00 C ATOM 277 CD1 LEU A 20 6.222 -1.877 5.420 1.00 0.00 C ATOM 278 CD2 LEU A 20 4.176 -3.046 4.481 1.00 0.00 C ATOM 0 H LEU A 20 4.339 0.284 1.942 1.00 0.00 H new ATOM 0 HA LEU A 20 4.887 1.494 4.594 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.073 -0.334 5.462 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.403 -0.659 3.876 1.00 0.00 H new ATOM 0 HG LEU A 20 5.602 -1.912 3.389 1.00 0.00 H new ATOM 0 HD11 LEU A 20 6.761 -2.822 5.356 1.00 0.00 H new ATOM 0 HD12 LEU A 20 6.914 -1.053 5.247 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.780 -1.778 6.411 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.755 -3.968 4.436 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.643 -2.999 5.431 1.00 0.00 H new ATOM 0 HD23 LEU A 20 3.458 -3.028 3.661 1.00 0.00 H new ATOM 289 N PHE A 21 7.020 0.411 2.499 1.00 0.00 N ATOM 290 CA PHE A 21 8.437 0.239 2.230 1.00 0.00 C ATOM 291 C PHE A 21 9.176 1.577 2.305 1.00 0.00 C ATOM 292 O PHE A 21 10.390 1.609 2.500 1.00 0.00 O ATOM 293 CB PHE A 21 8.557 -0.319 0.810 1.00 0.00 C ATOM 294 CG PHE A 21 8.926 -1.802 0.754 1.00 0.00 C ATOM 295 CD1 PHE A 21 7.952 -2.749 0.811 1.00 0.00 C ATOM 296 CD2 PHE A 21 10.230 -2.175 0.646 1.00 0.00 C ATOM 297 CE1 PHE A 21 8.295 -4.126 0.758 1.00 0.00 C ATOM 298 CE2 PHE A 21 10.573 -3.551 0.593 1.00 0.00 C ATOM 299 CZ PHE A 21 9.598 -4.498 0.650 1.00 0.00 C ATOM 0 H PHE A 21 6.428 0.434 1.669 1.00 0.00 H new ATOM 0 HA PHE A 21 8.878 -0.430 2.969 1.00 0.00 H new ATOM 0 HB2 PHE A 21 7.610 -0.171 0.291 1.00 0.00 H new ATOM 0 HB3 PHE A 21 9.310 0.253 0.268 1.00 0.00 H new ATOM 0 HD1 PHE A 21 6.917 -2.454 0.897 1.00 0.00 H new ATOM 0 HD2 PHE A 21 11.004 -1.424 0.601 1.00 0.00 H new ATOM 0 HE1 PHE A 21 7.521 -4.878 0.803 1.00 0.00 H new ATOM 0 HE2 PHE A 21 11.608 -3.846 0.507 1.00 0.00 H new ATOM 0 HZ PHE A 21 9.859 -5.545 0.609 1.00 0.00 H new ATOM 308 N LYS A 22 8.412 2.648 2.145 1.00 0.00 N ATOM 309 CA LYS A 22 8.978 3.985 2.192 1.00 0.00 C ATOM 310 C LYS A 22 9.694 4.184 3.530 1.00 0.00 C ATOM 311 O LYS A 22 10.494 5.106 3.679 1.00 0.00 O ATOM 312 CB LYS A 22 7.902 5.034 1.908 1.00 0.00 C ATOM 313 CG LYS A 22 6.583 4.664 2.589 1.00 0.00 C ATOM 314 CD LYS A 22 6.798 4.364 4.074 1.00 0.00 C ATOM 315 CE LYS A 22 5.612 4.850 4.908 1.00 0.00 C ATOM 316 NZ LYS A 22 4.821 3.700 5.403 1.00 0.00 N ATOM 0 H LYS A 22 7.405 2.617 1.983 1.00 0.00 H new ATOM 0 HA LYS A 22 9.725 4.110 1.408 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.237 6.009 2.262 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.748 5.121 0.832 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.871 5.482 2.479 1.00 0.00 H new ATOM 0 HG3 LYS A 22 6.148 3.794 2.098 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.932 3.292 4.216 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.712 4.848 4.418 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.970 5.442 5.750 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.979 5.502 4.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.259 3.994 6.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.184 3.367 4.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.463 2.930 5.679 1.00 0.00 H new ATOM 326 N LYS A 23 9.379 3.305 4.470 1.00 0.00 N ATOM 327 CA LYS A 23 9.981 3.373 5.790 1.00 0.00 C ATOM 328 C LYS A 23 11.018 2.257 5.932 1.00 0.00 C ATOM 329 O LYS A 23 11.909 2.335 6.777 1.00 0.00 O ATOM 330 CB LYS A 23 8.900 3.348 6.874 1.00 0.00 C ATOM 331 CG LYS A 23 7.990 2.129 6.713 1.00 0.00 C ATOM 332 CD LYS A 23 7.349 1.743 8.047 1.00 0.00 C ATOM 333 CE LYS A 23 6.079 2.556 8.301 1.00 0.00 C ATOM 334 NZ LYS A 23 4.877 1.710 8.124 1.00 0.00 N ATOM 0 H LYS A 23 8.714 2.542 4.343 1.00 0.00 H new ATOM 0 HA LYS A 23 10.509 4.318 5.919 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.368 3.330 7.858 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.305 4.260 6.821 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.212 2.346 5.981 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.567 1.289 6.326 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.110 0.680 8.045 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.059 1.909 8.857 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.098 2.964 9.311 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.039 3.403 7.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.024 2.278 8.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.852 1.341 7.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.909 0.916 8.795 1.00 0.00 H new ATOM 344 N TRP A 24 10.870 1.245 5.089 1.00 0.00 N ATOM 345 CA TRP A 24 11.783 0.115 5.110 1.00 0.00 C ATOM 346 C TRP A 24 13.114 0.571 4.508 1.00 0.00 C ATOM 347 O TRP A 24 13.133 1.287 3.508 1.00 0.00 O ATOM 348 CB TRP A 24 11.180 -1.090 4.385 1.00 0.00 C ATOM 349 CG TRP A 24 10.119 -1.837 5.194 1.00 0.00 C ATOM 350 CD1 TRP A 24 9.570 -1.480 6.364 1.00 0.00 C ATOM 351 CD2 TRP A 24 9.496 -3.091 4.845 1.00 0.00 C ATOM 352 NE1 TRP A 24 8.643 -2.408 6.792 1.00 0.00 N ATOM 353 CE2 TRP A 24 8.596 -3.419 5.839 1.00 0.00 C ATOM 354 CE3 TRP A 24 9.686 -3.921 3.725 1.00 0.00 C ATOM 355 CZ2 TRP A 24 7.817 -4.582 5.814 1.00 0.00 C ATOM 356 CZ3 TRP A 24 8.899 -5.079 3.716 1.00 0.00 C ATOM 357 CH2 TRP A 24 7.990 -5.424 4.709 1.00 0.00 C ATOM 0 H TRP A 24 10.132 1.184 4.388 1.00 0.00 H new ATOM 0 HA TRP A 24 11.960 -0.219 6.132 1.00 0.00 H new ATOM 0 HB2 TRP A 24 10.737 -0.753 3.448 1.00 0.00 H new ATOM 0 HB3 TRP A 24 11.980 -1.784 4.127 1.00 0.00 H new ATOM 0 HD1 TRP A 24 9.822 -0.579 6.904 1.00 0.00 H new ATOM 0 HE1 TRP A 24 8.093 -2.361 7.650 1.00 0.00 H new ATOM 0 HE3 TRP A 24 10.383 -3.684 2.935 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 7.120 -4.817 6.605 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 9.006 -5.752 2.878 1.00 0.00 H new ATOM 0 HH2 TRP A 24 7.420 -6.338 4.629 1.00 0.00 H new ATOM 367 N GLY A 25 14.193 0.138 5.142 1.00 0.00 N ATOM 368 CA GLY A 25 15.525 0.493 4.681 1.00 0.00 C ATOM 369 C GLY A 25 16.225 -0.711 4.048 1.00 0.00 C ATOM 370 O GLY A 25 16.152 -1.822 4.571 1.00 0.00 O ATOM 0 H GLY A 25 14.173 -0.456 5.971 1.00 0.00 H new ATOM 0 HA2 GLY A 25 15.458 1.303 3.954 1.00 0.00 H new ATOM 0 HA3 GLY A 25 16.117 0.864 5.518 1.00 0.00 H new ATOM 374 N TRP A 26 16.888 -0.449 2.932 1.00 0.00 N ATOM 375 CA TRP A 26 17.602 -1.497 2.221 1.00 0.00 C ATOM 376 C TRP A 26 19.082 -1.399 2.597 1.00 0.00 C ATOM 377 O TRP A 26 19.470 -1.771 3.702 1.00 0.00 O ATOM 378 CB TRP A 26 17.359 -1.400 0.714 1.00 0.00 C ATOM 379 CG TRP A 26 16.688 -2.635 0.111 1.00 0.00 C ATOM 380 CD1 TRP A 26 15.619 -3.301 0.570 1.00 0.00 C ATOM 381 CD2 TRP A 26 17.086 -3.330 -1.090 1.00 0.00 C ATOM 382 NE1 TRP A 26 15.301 -4.370 -0.242 1.00 0.00 N ATOM 383 CE2 TRP A 26 16.222 -4.388 -1.285 1.00 0.00 C ATOM 384 CE3 TRP A 26 18.143 -3.074 -1.982 1.00 0.00 C ATOM 385 CZ2 TRP A 26 16.324 -5.274 -2.364 1.00 0.00 C ATOM 386 CZ3 TRP A 26 18.231 -3.968 -3.056 1.00 0.00 C ATOM 387 CH2 TRP A 26 17.368 -5.037 -3.266 1.00 0.00 C ATOM 0 H TRP A 26 16.946 0.474 2.502 1.00 0.00 H new ATOM 0 HA TRP A 26 17.234 -2.481 2.512 1.00 0.00 H new ATOM 0 HB2 TRP A 26 16.738 -0.527 0.512 1.00 0.00 H new ATOM 0 HB3 TRP A 26 18.313 -1.236 0.212 1.00 0.00 H new ATOM 0 HD1 TRP A 26 15.075 -3.034 1.464 1.00 0.00 H new ATOM 0 HE1 TRP A 26 14.532 -5.026 -0.103 1.00 0.00 H new ATOM 0 HE3 TRP A 26 18.832 -2.253 -1.849 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 15.635 -6.095 -2.493 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 19.025 -3.816 -3.772 1.00 0.00 H new ATOM 0 HH2 TRP A 26 17.502 -5.682 -4.122 1.00 0.00 H new TER 397 TRP A 26