USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 353 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 LYS NZ :NH3+ 147:sc= -0.192 (180deg=-1.06) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -124:sc=-0.00292 (180deg=-1.79) USER MOD Single : A 16 TYR OH : rot 180:sc= -0.0283 USER MOD Single : A 22 SER OG : rot -52:sc= 0.119 USER MOD Single : A 27 GLN : amide:sc= -0.757 K(o=-0.76,f=-5.4!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -5.1! C(o=-5.1!,f=-16!) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N ALA A 2 3.081 -2.235 -3.912 1.00 62.02 N ATOM 13 CA ALA A 2 3.633 -3.566 -3.691 1.00 44.31 C ATOM 14 C ALA A 2 5.158 -3.530 -3.662 1.00 54.23 C ATOM 15 O ALA A 2 5.772 -2.516 -3.996 1.00 33.21 O ATOM 16 CB ALA A 2 3.146 -4.525 -4.767 1.00 44.32 C ATOM 0 HA ALA A 2 3.285 -3.920 -2.720 1.00 44.31 H new ATOM 0 HB1 ALA A 2 3.566 -5.515 -4.589 1.00 44.32 H new ATOM 0 HB2 ALA A 2 2.058 -4.582 -4.738 1.00 44.32 H new ATOM 0 HB3 ALA A 2 3.465 -4.166 -5.746 1.00 44.32 H new ATOM 22 N LYS A 3 5.763 -4.642 -3.261 1.00 25.11 N ATOM 23 CA LYS A 3 7.217 -4.739 -3.189 1.00 35.13 C ATOM 24 C LYS A 3 7.758 -5.637 -4.296 1.00 74.53 C ATOM 25 O LYS A 3 7.008 -6.093 -5.160 1.00 63.42 O ATOM 26 CB LYS A 3 7.645 -5.281 -1.823 1.00 72.01 C ATOM 27 CG LYS A 3 7.124 -4.464 -0.654 1.00 13.33 C ATOM 28 CD LYS A 3 8.000 -4.629 0.577 1.00 74.52 C ATOM 29 CE LYS A 3 7.966 -6.059 1.096 1.00 4.32 C ATOM 30 NZ LYS A 3 8.997 -6.911 0.441 1.00 75.22 N ATOM 0 H LYS A 3 5.270 -5.490 -2.981 1.00 25.11 H new ATOM 0 HA LYS A 3 7.630 -3.739 -3.322 1.00 35.13 H new ATOM 0 HB2 LYS A 3 7.294 -6.308 -1.723 1.00 72.01 H new ATOM 0 HB3 LYS A 3 8.734 -5.311 -1.778 1.00 72.01 H new ATOM 0 HG2 LYS A 3 7.083 -3.411 -0.934 1.00 13.33 H new ATOM 0 HG3 LYS A 3 6.105 -4.771 -0.420 1.00 13.33 H new ATOM 0 HD2 LYS A 3 9.026 -4.353 0.335 1.00 74.52 H new ATOM 0 HD3 LYS A 3 7.663 -3.949 1.359 1.00 74.52 H new ATOM 0 HE2 LYS A 3 8.127 -6.058 2.174 1.00 4.32 H new ATOM 0 HE3 LYS A 3 6.978 -6.485 0.922 1.00 4.32 H new ATOM 0 HZ1 LYS A 3 9.339 -7.623 1.117 1.00 75.22 H new ATOM 0 HZ2 LYS A 3 8.580 -7.388 -0.384 1.00 75.22 H new ATOM 0 HZ3 LYS A 3 9.793 -6.317 0.131 1.00 75.22 H new ATOM 44 N ASP A 4 9.062 -5.889 -4.264 1.00 14.31 N ATOM 45 CA ASP A 4 9.702 -6.735 -5.264 1.00 23.12 C ATOM 46 C ASP A 4 9.315 -8.197 -5.067 1.00 22.43 C ATOM 47 O ASP A 4 9.480 -8.753 -3.982 1.00 24.05 O ATOM 48 CB ASP A 4 11.223 -6.583 -5.193 1.00 74.12 C ATOM 49 CG ASP A 4 11.931 -7.331 -6.305 1.00 44.44 C ATOM 50 OD1 ASP A 4 11.698 -6.998 -7.486 1.00 13.00 O ATOM 51 OD2 ASP A 4 12.719 -8.249 -5.995 1.00 44.24 O ATOM 0 H ASP A 4 9.696 -5.519 -3.556 1.00 14.31 H new ATOM 0 HA ASP A 4 9.358 -6.416 -6.248 1.00 23.12 H new ATOM 0 HB2 ASP A 4 11.483 -5.526 -5.247 1.00 74.12 H new ATOM 0 HB3 ASP A 4 11.577 -6.949 -4.229 1.00 74.12 H new ATOM 56 N GLY A 5 8.798 -8.815 -6.124 1.00 74.32 N ATOM 57 CA GLY A 5 8.394 -10.207 -6.046 1.00 53.02 C ATOM 58 C GLY A 5 6.954 -10.369 -5.599 1.00 43.34 C ATOM 59 O GLY A 5 6.552 -11.445 -5.157 1.00 54.22 O ATOM 0 H GLY A 5 8.652 -8.377 -7.033 1.00 74.32 H new ATOM 0 HA2 GLY A 5 8.523 -10.675 -7.022 1.00 53.02 H new ATOM 0 HA3 GLY A 5 9.048 -10.734 -5.351 1.00 53.02 H new ATOM 63 N ASP A 6 6.177 -9.297 -5.713 1.00 64.11 N ATOM 64 CA ASP A 6 4.774 -9.324 -5.317 1.00 23.44 C ATOM 65 C ASP A 6 3.881 -9.671 -6.504 1.00 11.43 C ATOM 66 O ASP A 6 3.950 -9.031 -7.553 1.00 60.25 O ATOM 67 CB ASP A 6 4.362 -7.974 -4.729 1.00 31.02 C ATOM 68 CG ASP A 6 4.577 -7.905 -3.230 1.00 31.34 C ATOM 69 OD1 ASP A 6 5.302 -8.769 -2.694 1.00 62.35 O ATOM 70 OD2 ASP A 6 4.019 -6.988 -2.591 1.00 42.13 O ATOM 0 H ASP A 6 6.495 -8.399 -6.076 1.00 64.11 H new ATOM 0 HA ASP A 6 4.651 -10.095 -4.556 1.00 23.44 H new ATOM 0 HB2 ASP A 6 4.933 -7.181 -5.212 1.00 31.02 H new ATOM 0 HB3 ASP A 6 3.311 -7.790 -4.951 1.00 31.02 H new ATOM 75 N VAL A 7 3.043 -10.688 -6.330 1.00 53.34 N ATOM 76 CA VAL A 7 2.135 -11.119 -7.387 1.00 64.20 C ATOM 77 C VAL A 7 0.686 -11.080 -6.917 1.00 32.14 C ATOM 78 O VAL A 7 0.411 -10.827 -5.744 1.00 75.23 O ATOM 79 CB VAL A 7 2.470 -12.544 -7.867 1.00 33.35 C ATOM 80 CG1 VAL A 7 3.884 -12.603 -8.423 1.00 2.51 C ATOM 81 CG2 VAL A 7 2.292 -13.543 -6.733 1.00 5.24 C ATOM 0 H VAL A 7 2.974 -11.229 -5.468 1.00 53.34 H new ATOM 0 HA VAL A 7 2.263 -10.424 -8.217 1.00 64.20 H new ATOM 0 HB VAL A 7 1.780 -12.810 -8.668 1.00 33.35 H new ATOM 0 HG11 VAL A 7 4.102 -13.618 -8.757 1.00 2.51 H new ATOM 0 HG12 VAL A 7 3.973 -11.917 -9.265 1.00 2.51 H new ATOM 0 HG13 VAL A 7 4.593 -12.317 -7.646 1.00 2.51 H new ATOM 0 HG21 VAL A 7 2.533 -14.545 -7.089 1.00 5.24 H new ATOM 0 HG22 VAL A 7 2.957 -13.281 -5.910 1.00 5.24 H new ATOM 0 HG23 VAL A 7 1.259 -13.520 -6.386 1.00 5.24 H new ATOM 91 N GLU A 8 -0.237 -11.333 -7.839 1.00 52.34 N ATOM 92 CA GLU A 8 -1.660 -11.326 -7.518 1.00 45.21 C ATOM 93 C GLU A 8 -2.249 -12.729 -7.629 1.00 11.12 C ATOM 94 O GLU A 8 -2.041 -13.425 -8.622 1.00 15.21 O ATOM 95 CB GLU A 8 -2.410 -10.370 -8.448 1.00 34.30 C ATOM 96 CG GLU A 8 -3.828 -10.067 -7.993 1.00 72.33 C ATOM 97 CD GLU A 8 -3.892 -8.913 -7.012 1.00 21.44 C ATOM 98 OE1 GLU A 8 -3.733 -9.157 -5.797 1.00 64.14 O ATOM 99 OE2 GLU A 8 -4.101 -7.766 -7.459 1.00 30.05 O ATOM 0 H GLU A 8 -0.025 -11.545 -8.814 1.00 52.34 H new ATOM 0 HA GLU A 8 -1.773 -10.984 -6.489 1.00 45.21 H new ATOM 0 HB2 GLU A 8 -1.853 -9.436 -8.521 1.00 34.30 H new ATOM 0 HB3 GLU A 8 -2.443 -10.801 -9.449 1.00 34.30 H new ATOM 0 HG2 GLU A 8 -4.443 -9.834 -8.863 1.00 72.33 H new ATOM 0 HG3 GLU A 8 -4.255 -10.957 -7.530 1.00 72.33 H new ATOM 106 N GLY A 9 -2.986 -13.138 -6.600 1.00 42.12 N ATOM 107 CA GLY A 9 -3.594 -14.456 -6.601 1.00 3.34 C ATOM 108 C GLY A 9 -3.353 -15.206 -5.305 1.00 51.45 C ATOM 109 O GLY A 9 -2.961 -14.627 -4.292 1.00 30.11 O ATOM 0 H GLY A 9 -3.173 -12.580 -5.767 1.00 42.12 H new ATOM 0 HA2 GLY A 9 -4.667 -14.358 -6.766 1.00 3.34 H new ATOM 0 HA3 GLY A 9 -3.195 -15.036 -7.433 1.00 3.34 H new ATOM 113 N PRO A 10 -3.592 -16.525 -5.328 1.00 71.31 N ATOM 114 CA PRO A 10 -3.407 -17.384 -4.154 1.00 43.52 C ATOM 115 C PRO A 10 -1.936 -17.557 -3.789 1.00 54.22 C ATOM 116 O PRO A 10 -1.088 -17.740 -4.662 1.00 0.14 O ATOM 117 CB PRO A 10 -4.010 -18.720 -4.593 1.00 62.14 C ATOM 118 CG PRO A 10 -3.900 -18.715 -6.079 1.00 72.41 C ATOM 119 CD PRO A 10 -4.061 -17.281 -6.502 1.00 30.25 C ATOM 0 HA PRO A 10 -3.873 -16.963 -3.263 1.00 43.52 H new ATOM 0 HB2 PRO A 10 -3.469 -19.560 -4.159 1.00 62.14 H new ATOM 0 HB3 PRO A 10 -5.048 -18.810 -4.273 1.00 62.14 H new ATOM 0 HG2 PRO A 10 -2.936 -19.111 -6.400 1.00 72.41 H new ATOM 0 HG3 PRO A 10 -4.669 -19.343 -6.529 1.00 72.41 H new ATOM 0 HD2 PRO A 10 -3.469 -17.055 -7.389 1.00 30.25 H new ATOM 0 HD3 PRO A 10 -5.098 -17.047 -6.743 1.00 30.25 H new ATOM 127 N ALA A 11 -1.642 -17.498 -2.495 1.00 30.35 N ATOM 128 CA ALA A 11 -0.274 -17.652 -2.014 1.00 53.54 C ATOM 129 C ALA A 11 0.297 -19.009 -2.409 1.00 20.34 C ATOM 130 O ALA A 11 -0.265 -20.051 -2.074 1.00 20.14 O ATOM 131 CB ALA A 11 -0.222 -17.473 -0.504 1.00 40.13 C ATOM 0 H ALA A 11 -2.333 -17.345 -1.760 1.00 30.35 H new ATOM 0 HA ALA A 11 0.338 -16.880 -2.481 1.00 53.54 H new ATOM 0 HB1 ALA A 11 0.805 -17.591 -0.159 1.00 40.13 H new ATOM 0 HB2 ALA A 11 -0.581 -16.477 -0.243 1.00 40.13 H new ATOM 0 HB3 ALA A 11 -0.853 -18.223 -0.027 1.00 40.13 H new ATOM 137 N GLY A 12 1.418 -18.990 -3.123 1.00 41.23 N ATOM 138 CA GLY A 12 2.046 -20.226 -3.552 1.00 41.21 C ATOM 139 C GLY A 12 1.851 -20.493 -5.031 1.00 52.54 C ATOM 140 O GLY A 12 2.053 -21.613 -5.500 1.00 21.20 O ATOM 0 H GLY A 12 1.903 -18.140 -3.412 1.00 41.23 H new ATOM 0 HA2 GLY A 12 3.113 -20.184 -3.331 1.00 41.21 H new ATOM 0 HA3 GLY A 12 1.635 -21.057 -2.979 1.00 41.21 H new ATOM 144 N CYS A 13 1.455 -19.461 -5.770 1.00 33.23 N ATOM 145 CA CYS A 13 1.229 -19.589 -7.204 1.00 44.24 C ATOM 146 C CYS A 13 2.552 -19.573 -7.966 1.00 55.42 C ATOM 147 O CYS A 13 3.626 -19.651 -7.370 1.00 32.00 O ATOM 148 CB CYS A 13 0.327 -18.458 -7.703 1.00 21.23 C ATOM 149 SG CYS A 13 1.130 -16.823 -7.729 1.00 34.03 S ATOM 0 H CYS A 13 1.284 -18.527 -5.398 1.00 33.23 H new ATOM 0 HA CYS A 13 0.736 -20.544 -7.385 1.00 44.24 H new ATOM 0 HB2 CYS A 13 -0.016 -18.698 -8.709 1.00 21.23 H new ATOM 0 HB3 CYS A 13 -0.558 -18.406 -7.068 1.00 21.23 H new ATOM 154 N LYS A 14 2.465 -19.470 -9.288 1.00 51.21 N ATOM 155 CA LYS A 14 3.653 -19.441 -10.133 1.00 73.43 C ATOM 156 C LYS A 14 4.078 -18.006 -10.426 1.00 20.01 C ATOM 157 O LYS A 14 3.377 -17.269 -11.120 1.00 64.01 O ATOM 158 CB LYS A 14 3.388 -20.184 -11.445 1.00 43.32 C ATOM 159 CG LYS A 14 3.928 -21.603 -11.460 1.00 61.32 C ATOM 160 CD LYS A 14 3.396 -22.415 -10.291 1.00 54.22 C ATOM 161 CE LYS A 14 3.048 -23.835 -10.711 1.00 2.13 C ATOM 162 NZ LYS A 14 2.491 -24.627 -9.579 1.00 65.13 N ATOM 0 H LYS A 14 1.584 -19.405 -9.797 1.00 51.21 H new ATOM 0 HA LYS A 14 4.462 -19.938 -9.597 1.00 73.43 H new ATOM 0 HB2 LYS A 14 2.314 -20.211 -11.627 1.00 43.32 H new ATOM 0 HB3 LYS A 14 3.836 -19.625 -12.266 1.00 43.32 H new ATOM 0 HG2 LYS A 14 3.652 -22.088 -12.396 1.00 61.32 H new ATOM 0 HG3 LYS A 14 5.017 -21.579 -11.422 1.00 61.32 H new ATOM 0 HD2 LYS A 14 4.141 -22.442 -9.496 1.00 54.22 H new ATOM 0 HD3 LYS A 14 2.511 -21.928 -9.881 1.00 54.22 H new ATOM 0 HE2 LYS A 14 2.324 -23.806 -11.525 1.00 2.13 H new ATOM 0 HE3 LYS A 14 3.940 -24.329 -11.096 1.00 2.13 H new ATOM 0 HZ1 LYS A 14 2.266 -25.589 -9.905 1.00 65.13 H new ATOM 0 HZ2 LYS A 14 3.192 -24.676 -8.812 1.00 65.13 H new ATOM 0 HZ3 LYS A 14 1.625 -24.170 -9.228 1.00 65.13 H new ATOM 176 N LYS A 15 5.231 -17.615 -9.893 1.00 71.24 N ATOM 177 CA LYS A 15 5.752 -16.269 -10.099 1.00 51.01 C ATOM 178 C LYS A 15 6.645 -16.214 -11.334 1.00 64.21 C ATOM 179 O LYS A 15 6.903 -17.235 -11.972 1.00 34.52 O ATOM 180 CB LYS A 15 6.537 -15.810 -8.868 1.00 14.00 C ATOM 181 CG LYS A 15 5.656 -15.460 -7.681 1.00 51.21 C ATOM 182 CD LYS A 15 5.465 -16.651 -6.757 1.00 65.24 C ATOM 183 CE LYS A 15 5.194 -16.210 -5.327 1.00 44.12 C ATOM 184 NZ LYS A 15 3.737 -16.064 -5.059 1.00 11.14 N ATOM 0 H LYS A 15 5.823 -18.212 -9.315 1.00 71.24 H new ATOM 0 HA LYS A 15 4.906 -15.599 -10.254 1.00 51.01 H new ATOM 0 HB2 LYS A 15 7.231 -16.598 -8.575 1.00 14.00 H new ATOM 0 HB3 LYS A 15 7.137 -14.940 -9.134 1.00 14.00 H new ATOM 0 HG2 LYS A 15 6.103 -14.636 -7.126 1.00 51.21 H new ATOM 0 HG3 LYS A 15 4.685 -15.115 -8.037 1.00 51.21 H new ATOM 0 HD2 LYS A 15 4.635 -17.260 -7.114 1.00 65.24 H new ATOM 0 HD3 LYS A 15 6.356 -17.279 -6.783 1.00 65.24 H new ATOM 0 HE2 LYS A 15 5.619 -16.938 -4.636 1.00 44.12 H new ATOM 0 HE3 LYS A 15 5.695 -15.260 -5.139 1.00 44.12 H new ATOM 0 HZ1 LYS A 15 3.542 -15.102 -4.714 1.00 11.14 H new ATOM 0 HZ2 LYS A 15 3.204 -16.232 -5.936 1.00 11.14 H new ATOM 0 HZ3 LYS A 15 3.445 -16.756 -4.339 1.00 11.14 H new ATOM 198 N TYR A 16 7.117 -15.017 -11.665 1.00 35.10 N ATOM 199 CA TYR A 16 7.981 -14.830 -12.824 1.00 52.42 C ATOM 200 C TYR A 16 9.221 -15.713 -12.728 1.00 2.55 C ATOM 201 O TYR A 16 9.716 -15.990 -11.635 1.00 11.22 O ATOM 202 CB TYR A 16 8.394 -13.362 -12.947 1.00 0.05 C ATOM 203 CG TYR A 16 9.273 -13.078 -14.143 1.00 62.24 C ATOM 204 CD1 TYR A 16 8.719 -12.772 -15.380 1.00 53.41 C ATOM 205 CD2 TYR A 16 10.658 -13.117 -14.038 1.00 70.52 C ATOM 206 CE1 TYR A 16 9.518 -12.512 -16.477 1.00 32.22 C ATOM 207 CE2 TYR A 16 11.465 -12.858 -15.129 1.00 71.00 C ATOM 208 CZ TYR A 16 10.890 -12.556 -16.346 1.00 62.21 C ATOM 209 OH TYR A 16 11.691 -12.299 -17.435 1.00 54.54 O ATOM 0 H TYR A 16 6.916 -14.162 -11.147 1.00 35.10 H new ATOM 0 HA TYR A 16 7.421 -15.119 -13.713 1.00 52.42 H new ATOM 0 HB2 TYR A 16 7.497 -12.745 -13.011 1.00 0.05 H new ATOM 0 HB3 TYR A 16 8.921 -13.065 -12.041 1.00 0.05 H new ATOM 0 HD1 TYR A 16 7.645 -12.737 -15.486 1.00 53.41 H new ATOM 0 HD2 TYR A 16 11.112 -13.354 -13.087 1.00 70.52 H new ATOM 0 HE1 TYR A 16 9.071 -12.276 -17.431 1.00 32.22 H new ATOM 0 HE2 TYR A 16 12.540 -12.892 -15.030 1.00 71.00 H new ATOM 0 HH TYR A 16 12.633 -12.370 -17.173 1.00 54.54 H new ATOM 219 N ASP A 17 9.719 -16.150 -13.879 1.00 33.32 N ATOM 220 CA ASP A 17 10.903 -17.001 -13.926 1.00 55.42 C ATOM 221 C ASP A 17 10.636 -18.342 -13.250 1.00 13.31 C ATOM 222 O ASP A 17 11.487 -18.868 -12.533 1.00 1.42 O ATOM 223 CB ASP A 17 12.085 -16.302 -13.253 1.00 64.43 C ATOM 224 CG ASP A 17 13.379 -16.485 -14.022 1.00 62.11 C ATOM 225 OD1 ASP A 17 13.536 -15.841 -15.080 1.00 41.01 O ATOM 226 OD2 ASP A 17 14.235 -17.273 -13.566 1.00 55.12 O ATOM 0 H ASP A 17 9.322 -15.929 -14.792 1.00 33.32 H new ATOM 0 HA ASP A 17 11.147 -17.185 -14.972 1.00 55.42 H new ATOM 0 HB2 ASP A 17 11.869 -15.238 -13.159 1.00 64.43 H new ATOM 0 HB3 ASP A 17 12.207 -16.693 -12.243 1.00 64.43 H new ATOM 231 N VAL A 18 9.447 -18.890 -13.482 1.00 43.13 N ATOM 232 CA VAL A 18 9.068 -20.170 -12.896 1.00 12.21 C ATOM 233 C VAL A 18 8.120 -20.935 -13.813 1.00 12.34 C ATOM 234 O VAL A 18 7.172 -20.367 -14.355 1.00 4.34 O ATOM 235 CB VAL A 18 8.396 -19.981 -11.523 1.00 12.11 C ATOM 236 CG1 VAL A 18 8.048 -21.328 -10.909 1.00 20.24 C ATOM 237 CG2 VAL A 18 9.296 -19.179 -10.595 1.00 63.23 C ATOM 0 H VAL A 18 8.730 -18.467 -14.072 1.00 43.13 H new ATOM 0 HA VAL A 18 9.986 -20.744 -12.767 1.00 12.21 H new ATOM 0 HB VAL A 18 7.470 -19.423 -11.665 1.00 12.11 H new ATOM 0 HG11 VAL A 18 7.574 -21.174 -9.939 1.00 20.24 H new ATOM 0 HG12 VAL A 18 7.363 -21.862 -11.567 1.00 20.24 H new ATOM 0 HG13 VAL A 18 8.957 -21.915 -10.779 1.00 20.24 H new ATOM 0 HG21 VAL A 18 8.805 -19.055 -9.630 1.00 63.23 H new ATOM 0 HG22 VAL A 18 10.240 -19.707 -10.457 1.00 63.23 H new ATOM 0 HG23 VAL A 18 9.489 -18.199 -11.032 1.00 63.23 H new ATOM 247 N GLU A 19 8.382 -22.227 -13.980 1.00 61.15 N ATOM 248 CA GLU A 19 7.551 -23.070 -14.832 1.00 65.05 C ATOM 249 C GLU A 19 6.136 -23.182 -14.273 1.00 41.22 C ATOM 250 O GLU A 19 5.905 -22.951 -13.086 1.00 24.22 O ATOM 251 CB GLU A 19 8.170 -24.463 -14.968 1.00 33.23 C ATOM 252 CG GLU A 19 8.393 -24.893 -16.408 1.00 3.41 C ATOM 253 CD GLU A 19 8.672 -26.377 -16.537 1.00 65.53 C ATOM 254 OE1 GLU A 19 8.031 -27.168 -15.814 1.00 3.45 O ATOM 255 OE2 GLU A 19 9.533 -26.749 -17.363 1.00 54.01 O ATOM 0 H GLU A 19 9.162 -22.713 -13.537 1.00 61.15 H new ATOM 0 HA GLU A 19 7.498 -22.606 -15.817 1.00 65.05 H new ATOM 0 HB2 GLU A 19 9.124 -24.480 -14.441 1.00 33.23 H new ATOM 0 HB3 GLU A 19 7.521 -25.189 -14.477 1.00 33.23 H new ATOM 0 HG2 GLU A 19 7.513 -24.640 -16.999 1.00 3.41 H new ATOM 0 HG3 GLU A 19 9.229 -24.332 -16.825 1.00 3.41 H new ATOM 262 N CYS A 20 5.191 -23.537 -15.137 1.00 41.34 N ATOM 263 CA CYS A 20 3.798 -23.678 -14.732 1.00 72.43 C ATOM 264 C CYS A 20 3.104 -24.769 -15.543 1.00 71.11 C ATOM 265 O CYS A 20 3.684 -25.331 -16.472 1.00 44.43 O ATOM 266 CB CYS A 20 3.057 -22.351 -14.904 1.00 44.31 C ATOM 267 SG CYS A 20 2.978 -21.761 -16.626 1.00 32.20 S ATOM 0 H CYS A 20 5.365 -23.732 -16.123 1.00 41.34 H new ATOM 0 HA CYS A 20 3.779 -23.963 -13.680 1.00 72.43 H new ATOM 0 HB2 CYS A 20 2.042 -22.462 -14.522 1.00 44.31 H new ATOM 0 HB3 CYS A 20 3.546 -21.592 -14.293 1.00 44.31 H new ATOM 272 N ASP A 21 1.859 -25.063 -15.185 1.00 30.23 N ATOM 273 CA ASP A 21 1.085 -26.085 -15.879 1.00 74.32 C ATOM 274 C ASP A 21 0.117 -25.452 -16.874 1.00 42.31 C ATOM 275 O ASP A 21 -0.440 -24.384 -16.619 1.00 41.04 O ATOM 276 CB ASP A 21 0.313 -26.942 -14.874 1.00 24.01 C ATOM 277 CG ASP A 21 1.230 -27.769 -13.994 1.00 45.31 C ATOM 278 OD1 ASP A 21 2.451 -27.788 -14.261 1.00 15.11 O ATOM 279 OD2 ASP A 21 0.728 -28.396 -13.038 1.00 43.32 O ATOM 0 H ASP A 21 1.364 -24.608 -14.418 1.00 30.23 H new ATOM 0 HA ASP A 21 1.780 -26.720 -16.428 1.00 74.32 H new ATOM 0 HB2 ASP A 21 -0.302 -26.296 -14.247 1.00 24.01 H new ATOM 0 HB3 ASP A 21 -0.365 -27.605 -15.411 1.00 24.01 H new ATOM 284 N SER A 22 -0.077 -26.117 -18.009 1.00 1.35 N ATOM 285 CA SER A 22 -0.973 -25.616 -19.044 1.00 71.12 C ATOM 286 C SER A 22 -0.563 -24.215 -19.487 1.00 1.12 C ATOM 287 O SER A 22 -1.381 -23.446 -19.990 1.00 32.12 O ATOM 288 CB SER A 22 -2.416 -25.601 -18.536 1.00 40.10 C ATOM 289 OG SER A 22 -3.336 -25.558 -19.613 1.00 63.33 O ATOM 0 H SER A 22 0.374 -27.003 -18.235 1.00 1.35 H new ATOM 0 HA SER A 22 -0.905 -26.284 -19.903 1.00 71.12 H new ATOM 0 HB2 SER A 22 -2.601 -26.489 -17.931 1.00 40.10 H new ATOM 0 HB3 SER A 22 -2.568 -24.737 -17.889 1.00 40.10 H new ATOM 0 HG SER A 22 -3.103 -24.819 -20.213 1.00 63.33 H new ATOM 295 N GLY A 23 0.712 -23.890 -19.295 1.00 41.21 N ATOM 296 CA GLY A 23 1.210 -22.582 -19.679 1.00 40.11 C ATOM 297 C GLY A 23 0.441 -21.453 -19.022 1.00 4.14 C ATOM 298 O GLY A 23 0.434 -20.327 -19.519 1.00 75.50 O ATOM 0 H GLY A 23 1.409 -24.509 -18.880 1.00 41.21 H new ATOM 0 HA2 GLY A 23 2.263 -22.504 -19.410 1.00 40.11 H new ATOM 0 HA3 GLY A 23 1.149 -22.477 -20.762 1.00 40.11 H new ATOM 302 N GLU A 24 -0.208 -21.755 -17.901 1.00 42.44 N ATOM 303 CA GLU A 24 -0.985 -20.756 -17.177 1.00 52.12 C ATOM 304 C GLU A 24 -0.173 -20.161 -16.030 1.00 72.22 C ATOM 305 O GLU A 24 0.371 -20.887 -15.198 1.00 34.35 O ATOM 306 CB GLU A 24 -2.275 -21.376 -16.636 1.00 11.33 C ATOM 307 CG GLU A 24 -3.332 -20.351 -16.261 1.00 54.32 C ATOM 308 CD GLU A 24 -3.129 -19.785 -14.869 1.00 41.43 C ATOM 309 OE1 GLU A 24 -2.353 -20.382 -14.094 1.00 43.12 O ATOM 310 OE2 GLU A 24 -3.745 -18.745 -14.555 1.00 33.32 O ATOM 0 H GLU A 24 -0.211 -22.682 -17.476 1.00 42.44 H new ATOM 0 HA GLU A 24 -1.238 -19.956 -17.872 1.00 52.12 H new ATOM 0 HB2 GLU A 24 -2.686 -22.052 -17.386 1.00 11.33 H new ATOM 0 HB3 GLU A 24 -2.039 -21.979 -15.759 1.00 11.33 H new ATOM 0 HG2 GLU A 24 -3.316 -19.537 -16.986 1.00 54.32 H new ATOM 0 HG3 GLU A 24 -4.318 -20.813 -16.321 1.00 54.32 H new ATOM 317 N CYS A 25 -0.095 -18.835 -15.994 1.00 30.22 N ATOM 318 CA CYS A 25 0.651 -18.141 -14.951 1.00 53.01 C ATOM 319 C CYS A 25 -0.296 -17.476 -13.956 1.00 32.52 C ATOM 320 O CYS A 25 -1.507 -17.423 -14.174 1.00 61.23 O ATOM 321 CB CYS A 25 1.576 -17.092 -15.570 1.00 5.44 C ATOM 322 SG CYS A 25 3.001 -17.791 -16.464 1.00 22.45 S ATOM 0 H CYS A 25 -0.539 -18.219 -16.675 1.00 30.22 H new ATOM 0 HA CYS A 25 1.252 -18.877 -14.417 1.00 53.01 H new ATOM 0 HB2 CYS A 25 0.998 -16.473 -16.257 1.00 5.44 H new ATOM 0 HB3 CYS A 25 1.942 -16.435 -14.781 1.00 5.44 H new ATOM 327 N CYS A 26 0.264 -16.971 -12.862 1.00 52.41 N ATOM 328 CA CYS A 26 -0.529 -16.310 -11.832 1.00 44.44 C ATOM 329 C CYS A 26 -1.390 -15.204 -12.435 1.00 51.43 C ATOM 330 O CYS A 26 -1.256 -14.872 -13.613 1.00 35.31 O ATOM 331 CB CYS A 26 0.385 -15.728 -10.752 1.00 14.25 C ATOM 332 SG CYS A 26 -0.255 -15.918 -9.056 1.00 50.24 S ATOM 0 H CYS A 26 1.264 -17.007 -12.666 1.00 52.41 H new ATOM 0 HA CYS A 26 -1.187 -17.053 -11.381 1.00 44.44 H new ATOM 0 HB2 CYS A 26 1.360 -16.211 -10.817 1.00 14.25 H new ATOM 0 HB3 CYS A 26 0.540 -14.668 -10.954 1.00 14.25 H new ATOM 337 N GLN A 27 -2.273 -14.637 -11.619 1.00 23.22 N ATOM 338 CA GLN A 27 -3.156 -13.569 -12.072 1.00 21.12 C ATOM 339 C GLN A 27 -2.354 -12.407 -12.648 1.00 63.11 C ATOM 340 O GLN A 27 -2.481 -12.074 -13.827 1.00 34.44 O ATOM 341 CB GLN A 27 -4.030 -13.078 -10.917 1.00 54.40 C ATOM 342 CG GLN A 27 -4.711 -14.199 -10.149 1.00 22.21 C ATOM 343 CD GLN A 27 -6.041 -13.778 -9.557 1.00 12.31 C ATOM 344 OE1 GLN A 27 -6.209 -13.745 -8.337 1.00 45.54 O ATOM 345 NE2 GLN A 27 -6.997 -13.452 -10.420 1.00 21.45 N ATOM 0 H GLN A 27 -2.396 -14.899 -10.641 1.00 23.22 H new ATOM 0 HA GLN A 27 -3.796 -13.969 -12.858 1.00 21.12 H new ATOM 0 HB2 GLN A 27 -3.415 -12.499 -10.228 1.00 54.40 H new ATOM 0 HB3 GLN A 27 -4.791 -12.404 -11.310 1.00 54.40 H new ATOM 0 HG2 GLN A 27 -4.867 -15.048 -10.815 1.00 22.21 H new ATOM 0 HG3 GLN A 27 -4.053 -14.538 -9.349 1.00 22.21 H new ATOM 0 HE21 GLN A 27 -6.815 -13.493 -11.423 1.00 21.45 H new ATOM 0 HE22 GLN A 27 -7.913 -13.160 -10.080 1.00 21.45 H new ATOM 354 N LYS A 28 -1.527 -11.792 -11.809 1.00 63.25 N ATOM 355 CA LYS A 28 -0.702 -10.667 -12.234 1.00 73.25 C ATOM 356 C LYS A 28 0.580 -10.591 -11.412 1.00 64.44 C ATOM 357 O LYS A 28 0.729 -11.293 -10.412 1.00 52.13 O ATOM 358 CB LYS A 28 -1.483 -9.358 -12.103 1.00 11.42 C ATOM 359 CG LYS A 28 -2.726 -9.300 -12.974 1.00 63.14 C ATOM 360 CD LYS A 28 -3.467 -7.985 -12.802 1.00 50.14 C ATOM 361 CE LYS A 28 -4.531 -8.082 -11.720 1.00 72.31 C ATOM 362 NZ LYS A 28 -5.561 -7.015 -11.857 1.00 23.12 N ATOM 0 H LYS A 28 -1.410 -12.054 -10.830 1.00 63.25 H new ATOM 0 HA LYS A 28 -0.433 -10.820 -13.279 1.00 73.25 H new ATOM 0 HB2 LYS A 28 -1.773 -9.221 -11.061 1.00 11.42 H new ATOM 0 HB3 LYS A 28 -0.828 -8.527 -12.364 1.00 11.42 H new ATOM 0 HG2 LYS A 28 -2.445 -9.426 -14.020 1.00 63.14 H new ATOM 0 HG3 LYS A 28 -3.388 -10.128 -12.720 1.00 63.14 H new ATOM 0 HD2 LYS A 28 -2.758 -7.197 -12.547 1.00 50.14 H new ATOM 0 HD3 LYS A 28 -3.932 -7.702 -13.746 1.00 50.14 H new ATOM 0 HE2 LYS A 28 -5.012 -9.059 -11.770 1.00 72.31 H new ATOM 0 HE3 LYS A 28 -4.060 -8.008 -10.740 1.00 72.31 H new ATOM 0 HZ1 LYS A 28 -6.268 -7.116 -11.101 1.00 23.12 H new ATOM 0 HZ2 LYS A 28 -5.107 -6.082 -11.784 1.00 23.12 H new ATOM 0 HZ3 LYS A 28 -6.029 -7.101 -12.782 1.00 23.12 H new ATOM 376 N GLN A 29 1.503 -9.735 -11.840 1.00 75.24 N ATOM 377 CA GLN A 29 2.772 -9.568 -11.142 1.00 72.35 C ATOM 378 C GLN A 29 3.179 -8.099 -11.097 1.00 71.20 C ATOM 379 O GLN A 29 2.769 -7.305 -11.943 1.00 53.44 O ATOM 380 CB GLN A 29 3.865 -10.392 -11.825 1.00 3.12 C ATOM 381 CG GLN A 29 5.196 -10.364 -11.090 1.00 51.32 C ATOM 382 CD GLN A 29 5.963 -11.664 -11.222 1.00 63.45 C ATOM 383 OE1 GLN A 29 5.519 -12.595 -11.895 1.00 41.04 O ATOM 384 NE2 GLN A 29 7.123 -11.736 -10.579 1.00 50.14 N ATOM 0 H GLN A 29 1.395 -9.147 -12.666 1.00 75.24 H new ATOM 0 HA GLN A 29 2.645 -9.922 -10.119 1.00 72.35 H new ATOM 0 HB2 GLN A 29 3.529 -11.425 -11.912 1.00 3.12 H new ATOM 0 HB3 GLN A 29 4.011 -10.018 -12.838 1.00 3.12 H new ATOM 0 HG2 GLN A 29 5.804 -9.547 -11.478 1.00 51.32 H new ATOM 0 HG3 GLN A 29 5.020 -10.156 -10.035 1.00 51.32 H new ATOM 0 HE21 GLN A 29 7.453 -10.941 -10.033 1.00 50.14 H new ATOM 0 HE22 GLN A 29 7.683 -12.587 -10.632 1.00 50.14 H new ATOM 393 N TYR A 30 3.987 -7.745 -10.104 1.00 62.02 N ATOM 394 CA TYR A 30 4.448 -6.371 -9.947 1.00 14.42 C ATOM 395 C TYR A 30 5.771 -6.152 -10.675 1.00 35.42 C ATOM 396 O TYR A 30 6.845 -6.357 -10.109 1.00 4.30 O ATOM 397 CB TYR A 30 4.607 -6.030 -8.464 1.00 74.40 C ATOM 398 CG TYR A 30 4.625 -4.545 -8.182 1.00 74.10 C ATOM 399 CD1 TYR A 30 3.614 -3.716 -8.654 1.00 32.42 C ATOM 400 CD2 TYR A 30 5.652 -3.970 -7.445 1.00 24.10 C ATOM 401 CE1 TYR A 30 3.626 -2.359 -8.399 1.00 43.43 C ATOM 402 CE2 TYR A 30 5.672 -2.614 -7.184 1.00 42.44 C ATOM 403 CZ TYR A 30 4.657 -1.812 -7.664 1.00 22.12 C ATOM 404 OH TYR A 30 4.674 -0.460 -7.408 1.00 22.24 O ATOM 0 H TYR A 30 4.336 -8.391 -9.396 1.00 62.02 H new ATOM 0 HA TYR A 30 3.699 -5.712 -10.387 1.00 14.42 H new ATOM 0 HB2 TYR A 30 3.790 -6.487 -7.905 1.00 74.40 H new ATOM 0 HB3 TYR A 30 5.533 -6.472 -8.095 1.00 74.40 H new ATOM 0 HD1 TYR A 30 2.805 -4.141 -9.230 1.00 32.42 H new ATOM 0 HD2 TYR A 30 6.449 -4.594 -7.069 1.00 24.10 H new ATOM 0 HE1 TYR A 30 2.832 -1.729 -8.773 1.00 43.43 H new ATOM 0 HE2 TYR A 30 6.478 -2.184 -6.607 1.00 42.44 H new ATOM 0 HH TYR A 30 5.467 -0.238 -6.877 1.00 22.24 H new ATOM 414 N LEU A 31 5.684 -5.736 -11.933 1.00 52.41 N ATOM 415 CA LEU A 31 6.873 -5.488 -12.741 1.00 22.22 C ATOM 416 C LEU A 31 6.919 -4.039 -13.213 1.00 53.44 C ATOM 417 O LEU A 31 5.908 -3.484 -13.644 1.00 74.13 O ATOM 418 CB LEU A 31 6.901 -6.430 -13.946 1.00 33.45 C ATOM 419 CG LEU A 31 6.990 -7.924 -13.628 1.00 51.50 C ATOM 420 CD1 LEU A 31 6.261 -8.738 -14.685 1.00 35.53 C ATOM 421 CD2 LEU A 31 8.444 -8.361 -13.524 1.00 53.21 C ATOM 0 H LEU A 31 4.802 -5.563 -12.416 1.00 52.41 H new ATOM 0 HA LEU A 31 7.749 -5.676 -12.120 1.00 22.22 H new ATOM 0 HB2 LEU A 31 6.002 -6.258 -14.538 1.00 33.45 H new ATOM 0 HB3 LEU A 31 7.751 -6.161 -14.573 1.00 33.45 H new ATOM 0 HG LEU A 31 6.509 -8.101 -12.666 1.00 51.50 H new ATOM 0 HD11 LEU A 31 6.335 -9.798 -14.443 1.00 35.53 H new ATOM 0 HD12 LEU A 31 5.212 -8.444 -14.711 1.00 35.53 H new ATOM 0 HD13 LEU A 31 6.713 -8.556 -15.660 1.00 35.53 H new ATOM 0 HD21 LEU A 31 8.488 -9.426 -13.297 1.00 53.21 H new ATOM 0 HD22 LEU A 31 8.950 -8.170 -14.470 1.00 53.21 H new ATOM 0 HD23 LEU A 31 8.937 -7.800 -12.730 1.00 53.21 H new ATOM 433 N TRP A 32 8.097 -3.432 -13.131 1.00 62.13 N ATOM 434 CA TRP A 32 8.275 -2.047 -13.553 1.00 32.10 C ATOM 435 C TRP A 32 7.396 -1.111 -12.731 1.00 10.11 C ATOM 436 O TRP A 32 6.876 -0.121 -13.246 1.00 12.22 O ATOM 437 CB TRP A 32 7.948 -1.899 -15.040 1.00 33.22 C ATOM 438 CG TRP A 32 8.813 -0.897 -15.741 1.00 41.35 C ATOM 439 CD1 TRP A 32 10.170 -0.945 -15.888 1.00 60.52 C ATOM 440 CD2 TRP A 32 8.380 0.304 -16.390 1.00 3.32 C ATOM 441 NE1 TRP A 32 10.607 0.153 -16.589 1.00 31.03 N ATOM 442 CE2 TRP A 32 9.528 0.934 -16.909 1.00 4.53 C ATOM 443 CE3 TRP A 32 7.135 0.908 -16.584 1.00 70.53 C ATOM 444 CZ2 TRP A 32 9.465 2.137 -17.607 1.00 4.40 C ATOM 445 CZ3 TRP A 32 7.074 2.102 -17.277 1.00 62.53 C ATOM 446 CH2 TRP A 32 8.233 2.706 -17.783 1.00 21.24 C ATOM 0 H TRP A 32 8.944 -3.877 -12.776 1.00 62.13 H new ATOM 0 HA TRP A 32 9.317 -1.774 -13.389 1.00 32.10 H new ATOM 0 HB2 TRP A 32 8.059 -2.868 -15.527 1.00 33.22 H new ATOM 0 HB3 TRP A 32 6.904 -1.605 -15.148 1.00 33.22 H new ATOM 0 HD1 TRP A 32 10.806 -1.731 -15.509 1.00 60.52 H new ATOM 0 HE1 TRP A 32 11.577 0.354 -16.832 1.00 31.03 H new ATOM 0 HE3 TRP A 32 6.236 0.450 -16.199 1.00 70.53 H new ATOM 0 HZ2 TRP A 32 10.357 2.605 -17.996 1.00 4.40 H new ATOM 0 HZ3 TRP A 32 6.117 2.578 -17.431 1.00 62.53 H new ATOM 0 HH2 TRP A 32 8.152 3.638 -18.322 1.00 21.24 H new ATOM 457 N TYR A 33 7.235 -1.430 -11.451 1.00 55.45 N ATOM 458 CA TYR A 33 6.416 -0.617 -10.559 1.00 24.31 C ATOM 459 C TYR A 33 4.967 -0.577 -11.034 1.00 21.11 C ATOM 460 O TYR A 33 4.257 0.405 -10.817 1.00 34.43 O ATOM 461 CB TYR A 33 6.976 0.804 -10.472 1.00 32.31 C ATOM 462 CG TYR A 33 8.461 0.854 -10.190 1.00 74.35 C ATOM 463 CD1 TYR A 33 8.982 0.336 -9.011 1.00 42.24 C ATOM 464 CD2 TYR A 33 9.342 1.418 -11.105 1.00 21.24 C ATOM 465 CE1 TYR A 33 10.338 0.381 -8.750 1.00 32.41 C ATOM 466 CE2 TYR A 33 10.699 1.465 -10.852 1.00 45.22 C ATOM 467 CZ TYR A 33 11.192 0.946 -9.673 1.00 64.24 C ATOM 468 OH TYR A 33 12.544 0.991 -9.417 1.00 73.43 O ATOM 0 H TYR A 33 7.660 -2.245 -11.008 1.00 55.45 H new ATOM 0 HA TYR A 33 6.442 -1.072 -9.569 1.00 24.31 H new ATOM 0 HB2 TYR A 33 6.775 1.323 -11.409 1.00 32.31 H new ATOM 0 HB3 TYR A 33 6.447 1.346 -9.688 1.00 32.31 H new ATOM 0 HD1 TYR A 33 8.316 -0.109 -8.287 1.00 42.24 H new ATOM 0 HD2 TYR A 33 8.959 1.826 -12.029 1.00 21.24 H new ATOM 0 HE1 TYR A 33 10.727 -0.024 -7.828 1.00 32.41 H new ATOM 0 HE2 TYR A 33 11.371 1.906 -11.574 1.00 45.22 H new ATOM 0 HH TYR A 33 13.005 1.420 -10.168 1.00 73.43 H new ATOM 478 N LYS A 34 4.534 -1.652 -11.684 1.00 25.33 N ATOM 479 CA LYS A 34 3.170 -1.744 -12.189 1.00 51.21 C ATOM 480 C LYS A 34 2.676 -3.187 -12.163 1.00 14.41 C ATOM 481 O LYS A 34 3.467 -4.121 -12.037 1.00 71.25 O ATOM 482 CB LYS A 34 3.094 -1.194 -13.615 1.00 43.51 C ATOM 483 CG LYS A 34 2.702 0.272 -13.681 1.00 44.44 C ATOM 484 CD LYS A 34 1.196 0.443 -13.786 1.00 61.31 C ATOM 485 CE LYS A 34 0.684 0.037 -15.160 1.00 15.45 C ATOM 486 NZ LYS A 34 -0.734 -0.416 -15.111 1.00 12.11 N ATOM 0 H LYS A 34 5.109 -2.473 -11.873 1.00 25.33 H new ATOM 0 HA LYS A 34 2.529 -1.147 -11.541 1.00 51.21 H new ATOM 0 HB2 LYS A 34 4.062 -1.325 -14.098 1.00 43.51 H new ATOM 0 HB3 LYS A 34 2.372 -1.780 -14.184 1.00 43.51 H new ATOM 0 HG2 LYS A 34 3.066 0.787 -12.792 1.00 44.44 H new ATOM 0 HG3 LYS A 34 3.183 0.740 -14.540 1.00 44.44 H new ATOM 0 HD2 LYS A 34 0.706 -0.160 -13.021 1.00 61.31 H new ATOM 0 HD3 LYS A 34 0.932 1.482 -13.591 1.00 61.31 H new ATOM 0 HE2 LYS A 34 0.772 0.881 -15.845 1.00 15.45 H new ATOM 0 HE3 LYS A 34 1.308 -0.763 -15.558 1.00 15.45 H new ATOM 0 HZ1 LYS A 34 -1.046 -0.684 -16.066 1.00 12.11 H new ATOM 0 HZ2 LYS A 34 -0.815 -1.237 -14.477 1.00 12.11 H new ATOM 0 HZ3 LYS A 34 -1.333 0.356 -14.755 1.00 12.11 H new ATOM 500 N TRP A 35 1.364 -3.360 -12.283 1.00 45.02 N ATOM 501 CA TRP A 35 0.766 -4.690 -12.275 1.00 14.13 C ATOM 502 C TRP A 35 0.530 -5.190 -13.696 1.00 22.04 C ATOM 503 O TRP A 35 -0.373 -4.719 -14.387 1.00 61.44 O ATOM 504 CB TRP A 35 -0.554 -4.672 -11.502 1.00 32.43 C ATOM 505 CG TRP A 35 -0.372 -4.584 -10.017 1.00 3.43 C ATOM 506 CD1 TRP A 35 -0.710 -3.534 -9.211 1.00 25.12 C ATOM 507 CD2 TRP A 35 0.194 -5.583 -9.162 1.00 11.14 C ATOM 508 NE1 TRP A 35 -0.388 -3.821 -7.906 1.00 40.20 N ATOM 509 CE2 TRP A 35 0.167 -5.072 -7.849 1.00 52.11 C ATOM 510 CE3 TRP A 35 0.719 -6.860 -9.376 1.00 74.12 C ATOM 511 CZ2 TRP A 35 0.645 -5.794 -6.759 1.00 65.34 C ATOM 512 CZ3 TRP A 35 1.194 -7.576 -8.294 1.00 14.33 C ATOM 513 CH2 TRP A 35 1.154 -7.042 -6.999 1.00 32.14 C ATOM 0 H TRP A 35 0.695 -2.597 -12.387 1.00 45.02 H new ATOM 0 HA TRP A 35 1.460 -5.371 -11.781 1.00 14.13 H new ATOM 0 HB2 TRP A 35 -1.152 -3.825 -11.838 1.00 32.43 H new ATOM 0 HB3 TRP A 35 -1.118 -5.574 -11.739 1.00 32.43 H new ATOM 0 HD1 TRP A 35 -1.163 -2.614 -9.549 1.00 25.12 H new ATOM 0 HE1 TRP A 35 -0.538 -3.202 -7.109 1.00 40.20 H new ATOM 0 HE3 TRP A 35 0.753 -7.280 -10.370 1.00 74.12 H new ATOM 0 HZ2 TRP A 35 0.615 -5.384 -5.760 1.00 65.34 H new ATOM 0 HZ3 TRP A 35 1.603 -8.564 -8.449 1.00 14.33 H new ATOM 0 HH2 TRP A 35 1.532 -7.627 -6.174 1.00 32.14 H new ATOM 524 N ARG A 36 1.347 -6.146 -14.125 1.00 25.11 N ATOM 525 CA ARG A 36 1.228 -6.709 -15.464 1.00 52.25 C ATOM 526 C ARG A 36 0.916 -8.201 -15.401 1.00 72.24 C ATOM 527 O ARG A 36 1.246 -8.889 -14.435 1.00 72.11 O ATOM 528 CB ARG A 36 2.518 -6.480 -16.254 1.00 51.31 C ATOM 529 CG ARG A 36 3.135 -5.109 -16.028 1.00 24.44 C ATOM 530 CD ARG A 36 4.408 -4.930 -16.841 1.00 32.42 C ATOM 531 NE ARG A 36 4.833 -3.534 -16.891 1.00 64.21 N ATOM 532 CZ ARG A 36 4.317 -2.638 -17.725 1.00 30.13 C ATOM 533 NH1 ARG A 36 3.361 -2.990 -18.573 1.00 32.52 N ATOM 534 NH2 ARG A 36 4.757 -1.386 -17.711 1.00 32.35 N ATOM 0 H ARG A 36 2.099 -6.547 -13.564 1.00 25.11 H new ATOM 0 HA ARG A 36 0.405 -6.204 -15.971 1.00 52.25 H new ATOM 0 HB2 ARG A 36 3.243 -7.246 -15.979 1.00 51.31 H new ATOM 0 HB3 ARG A 36 2.310 -6.605 -17.317 1.00 51.31 H new ATOM 0 HG2 ARG A 36 2.416 -4.336 -16.300 1.00 24.44 H new ATOM 0 HG3 ARG A 36 3.357 -4.979 -14.969 1.00 24.44 H new ATOM 0 HD2 ARG A 36 5.203 -5.536 -16.407 1.00 32.42 H new ATOM 0 HD3 ARG A 36 4.245 -5.296 -17.855 1.00 32.42 H new ATOM 0 HE ARG A 36 5.566 -3.230 -16.250 1.00 64.21 H new ATOM 0 HH11 ARG A 36 3.020 -3.951 -18.586 1.00 32.52 H new ATOM 0 HH12 ARG A 36 2.967 -2.300 -19.212 1.00 32.52 H new ATOM 0 HH21 ARG A 36 5.492 -1.111 -17.059 1.00 32.35 H new ATOM 0 HH22 ARG A 36 4.360 -0.699 -18.352 1.00 32.35 H new ATOM 548 N PRO A 37 0.264 -8.715 -16.455 1.00 51.31 N ATOM 549 CA PRO A 37 -0.107 -10.130 -16.543 1.00 72.23 C ATOM 550 C PRO A 37 1.105 -11.037 -16.727 1.00 40.22 C ATOM 551 O PRO A 37 2.232 -10.562 -16.875 1.00 11.34 O ATOM 552 CB PRO A 37 -1.008 -10.184 -17.780 1.00 22.32 C ATOM 553 CG PRO A 37 -0.581 -9.024 -18.611 1.00 1.24 C ATOM 554 CD PRO A 37 -0.161 -7.953 -17.642 1.00 22.32 C ATOM 0 HA PRO A 37 -0.589 -10.482 -15.631 1.00 72.23 H new ATOM 0 HB2 PRO A 37 -0.885 -11.124 -18.319 1.00 22.32 H new ATOM 0 HB3 PRO A 37 -2.061 -10.109 -17.507 1.00 22.32 H new ATOM 0 HG2 PRO A 37 0.242 -9.298 -19.270 1.00 1.24 H new ATOM 0 HG3 PRO A 37 -1.396 -8.678 -19.246 1.00 1.24 H new ATOM 0 HD2 PRO A 37 0.651 -7.345 -18.042 1.00 22.32 H new ATOM 0 HD3 PRO A 37 -0.983 -7.275 -17.411 1.00 22.32 H new ATOM 562 N LEU A 38 0.867 -12.344 -16.718 1.00 2.31 N ATOM 563 CA LEU A 38 1.940 -13.318 -16.884 1.00 43.24 C ATOM 564 C LEU A 38 1.552 -14.387 -17.901 1.00 45.20 C ATOM 565 O LEU A 38 0.372 -14.683 -18.086 1.00 12.51 O ATOM 566 CB LEU A 38 2.275 -13.971 -15.543 1.00 21.54 C ATOM 567 CG LEU A 38 2.946 -13.070 -14.506 1.00 25.12 C ATOM 568 CD1 LEU A 38 3.265 -13.855 -13.243 1.00 3.22 C ATOM 569 CD2 LEU A 38 4.209 -12.445 -15.081 1.00 2.14 C ATOM 0 H LEU A 38 -0.059 -12.754 -16.598 1.00 2.31 H new ATOM 0 HA LEU A 38 2.820 -12.793 -17.254 1.00 43.24 H new ATOM 0 HB2 LEU A 38 1.354 -14.363 -15.112 1.00 21.54 H new ATOM 0 HB3 LEU A 38 2.927 -14.824 -15.730 1.00 21.54 H new ATOM 0 HG LEU A 38 2.254 -12.269 -14.246 1.00 25.12 H new ATOM 0 HD11 LEU A 38 3.742 -13.197 -12.517 1.00 3.22 H new ATOM 0 HD12 LEU A 38 2.343 -14.254 -12.820 1.00 3.22 H new ATOM 0 HD13 LEU A 38 3.939 -14.677 -13.486 1.00 3.22 H new ATOM 0 HD21 LEU A 38 4.674 -11.807 -14.329 1.00 2.14 H new ATOM 0 HD22 LEU A 38 4.906 -13.232 -15.370 1.00 2.14 H new ATOM 0 HD23 LEU A 38 3.953 -11.848 -15.956 1.00 2.14 H new ATOM 581 N ASP A 39 2.554 -14.964 -18.556 1.00 32.13 N ATOM 582 CA ASP A 39 2.318 -16.003 -19.551 1.00 61.15 C ATOM 583 C ASP A 39 3.579 -16.830 -19.783 1.00 41.23 C ATOM 584 O ASP A 39 4.648 -16.286 -20.061 1.00 65.11 O ATOM 585 CB ASP A 39 1.852 -15.381 -20.869 1.00 1.24 C ATOM 586 CG ASP A 39 1.456 -16.425 -21.894 1.00 44.22 C ATOM 587 OD1 ASP A 39 0.425 -17.099 -21.688 1.00 25.13 O ATOM 588 OD2 ASP A 39 2.177 -16.567 -22.904 1.00 22.12 O ATOM 0 H ASP A 39 3.537 -14.730 -18.416 1.00 32.13 H new ATOM 0 HA ASP A 39 1.537 -16.662 -19.173 1.00 61.15 H new ATOM 0 HB2 ASP A 39 1.004 -14.724 -20.677 1.00 1.24 H new ATOM 0 HB3 ASP A 39 2.650 -14.760 -21.277 1.00 1.24 H new ATOM 593 N CYS A 40 3.447 -18.147 -19.666 1.00 51.21 N ATOM 594 CA CYS A 40 4.575 -19.049 -19.861 1.00 71.41 C ATOM 595 C CYS A 40 5.075 -18.992 -21.302 1.00 35.41 C ATOM 596 O CYS A 40 4.380 -19.412 -22.228 1.00 31.14 O ATOM 597 CB CYS A 40 4.176 -20.483 -19.504 1.00 53.35 C ATOM 598 SG CYS A 40 4.456 -20.920 -17.758 1.00 63.15 S ATOM 0 H CYS A 40 2.569 -18.613 -19.437 1.00 51.21 H new ATOM 0 HA CYS A 40 5.382 -18.729 -19.202 1.00 71.41 H new ATOM 0 HB2 CYS A 40 3.121 -20.624 -19.738 1.00 53.35 H new ATOM 0 HB3 CYS A 40 4.737 -21.173 -20.135 1.00 53.35 H new ATOM 603 N ARG A 41 6.283 -18.471 -21.483 1.00 3.41 N ATOM 604 CA ARG A 41 6.876 -18.358 -22.810 1.00 52.22 C ATOM 605 C ARG A 41 8.137 -19.211 -22.917 1.00 54.51 C ATOM 606 O ARG A 41 8.902 -19.329 -21.960 1.00 1.21 O ATOM 607 CB ARG A 41 7.207 -16.897 -23.122 1.00 22.14 C ATOM 608 CG ARG A 41 6.144 -16.195 -23.951 1.00 3.35 C ATOM 609 CD ARG A 41 5.989 -16.839 -25.319 1.00 63.02 C ATOM 610 NE ARG A 41 6.157 -15.873 -26.401 1.00 55.52 N ATOM 611 CZ ARG A 41 7.340 -15.476 -26.856 1.00 71.12 C ATOM 612 NH1 ARG A 41 8.454 -15.961 -26.326 1.00 61.20 N ATOM 613 NH2 ARG A 41 7.410 -14.593 -27.844 1.00 63.01 N ATOM 0 H ARG A 41 6.871 -18.120 -20.727 1.00 3.41 H new ATOM 0 HA ARG A 41 6.150 -18.722 -23.537 1.00 52.22 H new ATOM 0 HB2 ARG A 41 7.341 -16.356 -22.185 1.00 22.14 H new ATOM 0 HB3 ARG A 41 8.157 -16.854 -23.654 1.00 22.14 H new ATOM 0 HG2 ARG A 41 5.191 -16.225 -23.423 1.00 3.35 H new ATOM 0 HG3 ARG A 41 6.409 -15.144 -24.070 1.00 3.35 H new ATOM 0 HD2 ARG A 41 6.723 -17.638 -25.429 1.00 63.02 H new ATOM 0 HD3 ARG A 41 5.004 -17.299 -25.394 1.00 63.02 H new ATOM 0 HE ARG A 41 5.319 -15.481 -26.831 1.00 55.52 H new ATOM 0 HH11 ARG A 41 8.404 -16.641 -25.567 1.00 61.20 H new ATOM 0 HH12 ARG A 41 9.361 -15.655 -26.677 1.00 61.20 H new ATOM 0 HH21 ARG A 41 6.555 -14.218 -28.255 1.00 63.01 H new ATOM 0 HH22 ARG A 41 8.319 -14.289 -28.193 1.00 63.01 H new ATOM 627 N CYS A 42 8.346 -19.803 -24.088 1.00 21.53 N ATOM 628 CA CYS A 42 9.513 -20.646 -24.321 1.00 33.23 C ATOM 629 C CYS A 42 10.551 -19.916 -25.167 1.00 41.41 C ATOM 630 O CYS A 42 10.433 -19.847 -26.391 1.00 44.43 O ATOM 631 CB CYS A 42 9.099 -21.947 -25.012 1.00 54.31 C ATOM 632 SG CYS A 42 7.741 -22.831 -24.180 1.00 73.31 S ATOM 0 H CYS A 42 7.723 -19.715 -24.890 1.00 21.53 H new ATOM 0 HA CYS A 42 9.958 -20.882 -23.355 1.00 33.23 H new ATOM 0 HB2 CYS A 42 8.799 -21.723 -26.036 1.00 54.31 H new ATOM 0 HB3 CYS A 42 9.965 -22.606 -25.071 1.00 54.31 H new ATOM 758 N LYS A 51 14.112 -23.128 -22.137 1.00 70.42 N ATOM 759 CA LYS A 51 13.221 -23.396 -21.014 1.00 62.44 C ATOM 760 C LYS A 51 12.009 -22.472 -21.049 1.00 54.31 C ATOM 761 O LYS A 51 12.123 -21.293 -21.387 1.00 63.23 O ATOM 762 CB LYS A 51 13.970 -23.224 -19.691 1.00 34.23 C ATOM 763 CG LYS A 51 13.143 -23.596 -18.472 1.00 21.21 C ATOM 764 CD LYS A 51 13.815 -23.148 -17.185 1.00 32.13 C ATOM 765 CE LYS A 51 14.797 -24.192 -16.676 1.00 33.33 C ATOM 766 NZ LYS A 51 15.771 -23.613 -15.709 1.00 75.41 N ATOM 0 HA LYS A 51 12.872 -24.426 -21.096 1.00 62.44 H new ATOM 0 HB2 LYS A 51 14.870 -23.838 -19.710 1.00 34.23 H new ATOM 0 HB3 LYS A 51 14.293 -22.187 -19.598 1.00 34.23 H new ATOM 0 HG2 LYS A 51 12.157 -23.138 -18.547 1.00 21.21 H new ATOM 0 HG3 LYS A 51 12.993 -24.675 -18.449 1.00 21.21 H new ATOM 0 HD2 LYS A 51 14.338 -22.207 -17.355 1.00 32.13 H new ATOM 0 HD3 LYS A 51 13.057 -22.958 -16.425 1.00 32.13 H new ATOM 0 HE2 LYS A 51 14.249 -25.003 -16.197 1.00 33.33 H new ATOM 0 HE3 LYS A 51 15.336 -24.625 -17.519 1.00 33.33 H new ATOM 0 HZ1 LYS A 51 16.423 -24.356 -15.386 1.00 75.41 H new ATOM 0 HZ2 LYS A 51 16.312 -22.856 -16.173 1.00 75.41 H new ATOM 0 HZ3 LYS A 51 15.259 -23.222 -14.892 1.00 75.41 H new ATOM 780 N CYS A 52 10.847 -23.013 -20.696 1.00 5.41 N ATOM 781 CA CYS A 52 9.613 -22.236 -20.685 1.00 64.43 C ATOM 782 C CYS A 52 9.279 -21.766 -19.273 1.00 11.03 C ATOM 783 O CYS A 52 9.184 -22.570 -18.345 1.00 41.30 O ATOM 784 CB CYS A 52 8.458 -23.069 -21.245 1.00 11.25 C ATOM 785 SG CYS A 52 8.833 -23.894 -22.825 1.00 14.11 S ATOM 0 H CYS A 52 10.734 -23.987 -20.414 1.00 5.41 H new ATOM 0 HA CYS A 52 9.759 -21.359 -21.315 1.00 64.43 H new ATOM 0 HB2 CYS A 52 8.180 -23.824 -20.510 1.00 11.25 H new ATOM 0 HB3 CYS A 52 7.591 -22.423 -21.382 1.00 11.25 H new ATOM 790 N VAL A 53 9.101 -20.458 -19.117 1.00 53.13 N ATOM 791 CA VAL A 53 8.775 -19.880 -17.819 1.00 4.40 C ATOM 792 C VAL A 53 7.834 -18.690 -17.968 1.00 11.33 C ATOM 793 O VAL A 53 7.626 -18.183 -19.070 1.00 51.53 O ATOM 794 CB VAL A 53 10.044 -19.426 -17.073 1.00 22.12 C ATOM 795 CG1 VAL A 53 10.936 -20.618 -16.763 1.00 24.42 C ATOM 796 CG2 VAL A 53 10.797 -18.384 -17.886 1.00 75.05 C ATOM 0 H VAL A 53 9.177 -19.778 -19.874 1.00 53.13 H new ATOM 0 HA VAL A 53 8.281 -20.660 -17.240 1.00 4.40 H new ATOM 0 HB VAL A 53 9.745 -18.970 -16.129 1.00 22.12 H new ATOM 0 HG11 VAL A 53 11.827 -20.278 -16.236 1.00 24.42 H new ATOM 0 HG12 VAL A 53 10.393 -21.326 -16.137 1.00 24.42 H new ATOM 0 HG13 VAL A 53 11.228 -21.105 -17.693 1.00 24.42 H new ATOM 0 HG21 VAL A 53 11.690 -18.075 -17.343 1.00 75.05 H new ATOM 0 HG22 VAL A 53 11.085 -18.811 -18.847 1.00 75.05 H new ATOM 0 HG23 VAL A 53 10.156 -17.518 -18.051 1.00 75.05 H new ATOM 806 N CYS A 54 7.267 -18.248 -16.850 1.00 53.13 N ATOM 807 CA CYS A 54 6.346 -17.117 -16.855 1.00 25.15 C ATOM 808 C CYS A 54 7.048 -15.846 -17.325 1.00 24.40 C ATOM 809 O CYS A 54 8.098 -15.474 -16.800 1.00 60.22 O ATOM 810 CB CYS A 54 5.762 -16.903 -15.457 1.00 5.32 C ATOM 811 SG CYS A 54 4.487 -18.117 -14.990 1.00 0.44 S ATOM 0 H CYS A 54 7.429 -18.656 -15.929 1.00 53.13 H new ATOM 0 HA CYS A 54 5.537 -17.342 -17.550 1.00 25.15 H new ATOM 0 HB2 CYS A 54 6.571 -16.942 -14.727 1.00 5.32 H new ATOM 0 HB3 CYS A 54 5.333 -15.902 -15.403 1.00 5.32 H new ATOM 816 N ARG A 55 6.461 -15.185 -18.317 1.00 71.30 N ATOM 817 CA ARG A 55 7.030 -13.957 -18.859 1.00 33.21 C ATOM 818 C ARG A 55 5.974 -12.858 -18.939 1.00 22.22 C ATOM 819 O ARG A 55 4.788 -13.135 -19.119 1.00 1.24 O ATOM 820 CB ARG A 55 7.621 -14.213 -20.246 1.00 43.33 C ATOM 821 CG ARG A 55 8.743 -15.239 -20.251 1.00 12.43 C ATOM 822 CD ARG A 55 10.023 -14.667 -19.663 1.00 45.55 C ATOM 823 NE ARG A 55 10.845 -14.010 -20.677 1.00 13.31 N ATOM 824 CZ ARG A 55 12.143 -13.769 -20.528 1.00 74.02 C ATOM 825 NH1 ARG A 55 12.764 -14.130 -19.414 1.00 13.42 N ATOM 826 NH2 ARG A 55 12.822 -13.167 -21.496 1.00 0.21 N ATOM 0 H ARG A 55 5.592 -15.479 -18.762 1.00 71.30 H new ATOM 0 HA ARG A 55 7.824 -13.627 -18.189 1.00 33.21 H new ATOM 0 HB2 ARG A 55 6.828 -14.551 -20.913 1.00 43.33 H new ATOM 0 HB3 ARG A 55 7.998 -13.273 -20.650 1.00 43.33 H new ATOM 0 HG2 ARG A 55 8.439 -16.116 -19.679 1.00 12.43 H new ATOM 0 HG3 ARG A 55 8.928 -15.573 -21.272 1.00 12.43 H new ATOM 0 HD2 ARG A 55 9.774 -13.952 -18.879 1.00 45.55 H new ATOM 0 HD3 ARG A 55 10.596 -15.467 -19.194 1.00 45.55 H new ATOM 0 HE ARG A 55 10.398 -13.721 -21.547 1.00 13.31 H new ATOM 0 HH11 ARG A 55 12.245 -14.594 -18.668 1.00 13.42 H new ATOM 0 HH12 ARG A 55 13.761 -13.944 -19.302 1.00 13.42 H new ATOM 0 HH21 ARG A 55 12.347 -12.889 -22.355 1.00 0.21 H new ATOM 0 HH22 ARG A 55 13.819 -12.982 -21.381 1.00 0.21 H new ATOM 840 N ASP A 56 6.414 -11.612 -18.803 1.00 51.04 N ATOM 841 CA ASP A 56 5.508 -10.471 -18.861 1.00 15.12 C ATOM 842 C ASP A 56 5.066 -10.200 -20.295 1.00 55.34 C ATOM 843 O ASP A 56 5.894 -10.040 -21.192 1.00 21.12 O ATOM 844 CB ASP A 56 6.181 -9.228 -18.278 1.00 1.33 C ATOM 845 CG ASP A 56 7.300 -8.708 -19.159 1.00 21.41 C ATOM 846 OD1 ASP A 56 8.412 -9.274 -19.101 1.00 33.15 O ATOM 847 OD2 ASP A 56 7.065 -7.736 -19.906 1.00 54.14 O ATOM 0 H ASP A 56 7.392 -11.366 -18.652 1.00 51.04 H new ATOM 0 HA ASP A 56 4.626 -10.709 -18.267 1.00 15.12 H new ATOM 0 HB2 ASP A 56 5.435 -8.445 -18.143 1.00 1.33 H new ATOM 0 HB3 ASP A 56 6.579 -9.463 -17.291 1.00 1.33 H new ATOM 852 N VAL A 57 3.754 -10.150 -20.506 1.00 11.22 N ATOM 853 CA VAL A 57 3.201 -9.898 -21.831 1.00 43.03 C ATOM 854 C VAL A 57 2.559 -8.517 -21.906 1.00 24.21 C ATOM 855 O VAL A 57 2.573 -7.762 -20.934 1.00 52.31 O ATOM 856 CB VAL A 57 2.154 -10.960 -22.214 1.00 33.33 C ATOM 857 CG1 VAL A 57 2.813 -12.319 -22.395 1.00 74.23 C ATOM 858 CG2 VAL A 57 1.055 -11.027 -21.163 1.00 64.32 C ATOM 0 H VAL A 57 3.054 -10.281 -19.775 1.00 11.22 H new ATOM 0 HA VAL A 57 4.032 -9.948 -22.535 1.00 43.03 H new ATOM 0 HB VAL A 57 1.701 -10.673 -23.163 1.00 33.33 H new ATOM 0 HG11 VAL A 57 2.057 -13.057 -22.665 1.00 74.23 H new ATOM 0 HG12 VAL A 57 3.560 -12.258 -23.186 1.00 74.23 H new ATOM 0 HG13 VAL A 57 3.294 -12.617 -21.463 1.00 74.23 H new ATOM 0 HG21 VAL A 57 0.323 -11.783 -21.449 1.00 64.32 H new ATOM 0 HG22 VAL A 57 1.489 -11.290 -20.198 1.00 64.32 H new ATOM 0 HG23 VAL A 57 0.564 -10.057 -21.088 1.00 64.32 H new