USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=5 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0553 X(o=-0.055,f=-0.47) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -6.33! C(o=-6.3!,f=-18!) 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+ -150:sc= -0.172 (180deg=-1.36!) USER MOD ----------------------------------------------------------------- ATOM 12 N ALA A 2 3.577 -1.830 -3.776 1.00 20.53 N ATOM 13 CA ALA A 2 3.888 -3.249 -3.656 1.00 65.45 C ATOM 14 C ALA A 2 5.395 -3.478 -3.607 1.00 63.54 C ATOM 15 O ALA A 2 6.178 -2.624 -4.025 1.00 33.34 O ATOM 16 CB ALA A 2 3.272 -4.024 -4.812 1.00 43.11 C ATOM 0 HA ALA A 2 3.461 -3.612 -2.721 1.00 65.45 H new ATOM 0 HB1 ALA A 2 3.512 -5.082 -4.710 1.00 43.11 H new ATOM 0 HB2 ALA A 2 2.190 -3.895 -4.801 1.00 43.11 H new ATOM 0 HB3 ALA A 2 3.672 -3.651 -5.755 1.00 43.11 H new ATOM 22 N LYS A 3 5.797 -4.637 -3.094 1.00 54.44 N ATOM 23 CA LYS A 3 7.210 -4.979 -2.991 1.00 20.33 C ATOM 24 C LYS A 3 7.693 -5.685 -4.254 1.00 32.34 C ATOM 25 O LYS A 3 6.893 -6.060 -5.111 1.00 33.21 O ATOM 26 CB LYS A 3 7.451 -5.871 -1.771 1.00 24.41 C ATOM 27 CG LYS A 3 7.362 -5.130 -0.448 1.00 63.31 C ATOM 28 CD LYS A 3 8.244 -5.771 0.611 1.00 74.42 C ATOM 29 CE LYS A 3 7.659 -7.087 1.101 1.00 75.10 C ATOM 30 NZ LYS A 3 8.132 -7.428 2.471 1.00 32.21 N ATOM 0 H LYS A 3 5.163 -5.355 -2.743 1.00 54.44 H new ATOM 0 HA LYS A 3 7.775 -4.054 -2.875 1.00 20.33 H new ATOM 0 HB2 LYS A 3 6.722 -6.681 -1.774 1.00 24.41 H new ATOM 0 HB3 LYS A 3 8.436 -6.329 -1.856 1.00 24.41 H new ATOM 0 HG2 LYS A 3 7.660 -4.091 -0.591 1.00 63.31 H new ATOM 0 HG3 LYS A 3 6.328 -5.120 -0.104 1.00 63.31 H new ATOM 0 HD2 LYS A 3 9.239 -5.944 0.201 1.00 74.42 H new ATOM 0 HD3 LYS A 3 8.360 -5.087 1.452 1.00 74.42 H new ATOM 0 HE2 LYS A 3 6.571 -7.024 1.098 1.00 75.10 H new ATOM 0 HE3 LYS A 3 7.934 -7.886 0.412 1.00 75.10 H new ATOM 0 HZ1 LYS A 3 7.711 -8.331 2.769 1.00 32.21 H new ATOM 0 HZ2 LYS A 3 9.169 -7.513 2.469 1.00 32.21 H new ATOM 0 HZ3 LYS A 3 7.847 -6.678 3.133 1.00 32.21 H new ATOM 44 N ASP A 4 9.005 -5.864 -4.361 1.00 33.42 N ATOM 45 CA ASP A 4 9.594 -6.528 -5.518 1.00 73.11 C ATOM 46 C ASP A 4 9.323 -8.029 -5.480 1.00 1.10 C ATOM 47 O ASP A 4 9.485 -8.673 -4.445 1.00 24.14 O ATOM 48 CB ASP A 4 11.100 -6.270 -5.569 1.00 25.14 C ATOM 49 CG ASP A 4 11.436 -4.914 -6.157 1.00 2.21 C ATOM 50 OD1 ASP A 4 11.336 -3.908 -5.424 1.00 35.23 O ATOM 51 OD2 ASP A 4 11.799 -4.858 -7.351 1.00 12.32 O ATOM 0 H ASP A 4 9.681 -5.559 -3.661 1.00 33.42 H new ATOM 0 HA ASP A 4 9.132 -6.117 -6.416 1.00 73.11 H new ATOM 0 HB2 ASP A 4 11.511 -6.338 -4.562 1.00 25.14 H new ATOM 0 HB3 ASP A 4 11.579 -7.049 -6.162 1.00 25.14 H new ATOM 56 N GLY A 5 8.908 -8.580 -6.617 1.00 2.40 N ATOM 57 CA GLY A 5 8.620 -10.000 -6.692 1.00 24.05 C ATOM 58 C GLY A 5 7.255 -10.345 -6.132 1.00 33.14 C ATOM 59 O GLY A 5 6.983 -11.501 -5.808 1.00 22.35 O ATOM 0 H GLY A 5 8.766 -8.068 -7.488 1.00 2.40 H new ATOM 0 HA2 GLY A 5 8.676 -10.324 -7.731 1.00 24.05 H new ATOM 0 HA3 GLY A 5 9.384 -10.552 -6.144 1.00 24.05 H new ATOM 63 N ASP A 6 6.394 -9.340 -6.016 1.00 34.22 N ATOM 64 CA ASP A 6 5.048 -9.543 -5.490 1.00 45.21 C ATOM 65 C ASP A 6 4.068 -9.860 -6.615 1.00 14.43 C ATOM 66 O ASP A 6 4.028 -9.167 -7.631 1.00 54.44 O ATOM 67 CB ASP A 6 4.584 -8.302 -4.726 1.00 42.21 C ATOM 68 CG ASP A 6 5.032 -8.312 -3.278 1.00 24.11 C ATOM 69 OD1 ASP A 6 6.194 -8.691 -3.019 1.00 52.35 O ATOM 70 OD2 ASP A 6 4.221 -7.942 -2.403 1.00 25.42 O ATOM 0 H ASP A 6 6.603 -8.377 -6.279 1.00 34.22 H new ATOM 0 HA ASP A 6 5.075 -10.391 -4.806 1.00 45.21 H new ATOM 0 HB2 ASP A 6 4.973 -7.410 -5.217 1.00 42.21 H new ATOM 0 HB3 ASP A 6 3.497 -8.240 -4.766 1.00 42.21 H new ATOM 75 N VAL A 7 3.278 -10.912 -6.425 1.00 70.15 N ATOM 76 CA VAL A 7 2.297 -11.321 -7.424 1.00 20.25 C ATOM 77 C VAL A 7 0.888 -11.318 -6.842 1.00 54.25 C ATOM 78 O VAL A 7 0.700 -11.103 -5.646 1.00 2.25 O ATOM 79 CB VAL A 7 2.610 -12.725 -7.975 1.00 54.23 C ATOM 80 CG1 VAL A 7 3.844 -12.687 -8.863 1.00 51.05 C ATOM 81 CG2 VAL A 7 2.793 -13.716 -6.836 1.00 73.10 C ATOM 0 H VAL A 7 3.298 -11.496 -5.589 1.00 70.15 H new ATOM 0 HA VAL A 7 2.353 -10.598 -8.238 1.00 20.25 H new ATOM 0 HB VAL A 7 1.766 -13.055 -8.581 1.00 54.23 H new ATOM 0 HG11 VAL A 7 4.050 -13.688 -9.243 1.00 51.05 H new ATOM 0 HG12 VAL A 7 3.670 -12.010 -9.699 1.00 51.05 H new ATOM 0 HG13 VAL A 7 4.698 -12.336 -8.284 1.00 51.05 H new ATOM 0 HG21 VAL A 7 3.013 -14.702 -7.244 1.00 73.10 H new ATOM 0 HG22 VAL A 7 3.618 -13.393 -6.202 1.00 73.10 H new ATOM 0 HG23 VAL A 7 1.878 -13.764 -6.245 1.00 73.10 H new ATOM 91 N GLU A 8 -0.100 -11.558 -7.699 1.00 34.01 N ATOM 92 CA GLU A 8 -1.494 -11.582 -7.270 1.00 23.14 C ATOM 93 C GLU A 8 -2.125 -12.944 -7.546 1.00 42.34 C ATOM 94 O GLU A 8 -1.846 -13.574 -8.566 1.00 2.35 O ATOM 95 CB GLU A 8 -2.289 -10.485 -7.981 1.00 23.22 C ATOM 96 CG GLU A 8 -3.765 -10.472 -7.620 1.00 5.44 C ATOM 97 CD GLU A 8 -4.553 -9.458 -8.426 1.00 32.11 C ATOM 98 OE1 GLU A 8 -3.926 -8.575 -9.046 1.00 44.50 O ATOM 99 OE2 GLU A 8 -5.799 -9.549 -8.437 1.00 22.24 O ATOM 0 H GLU A 8 0.039 -11.738 -8.693 1.00 34.01 H new ATOM 0 HA GLU A 8 -1.520 -11.400 -6.196 1.00 23.14 H new ATOM 0 HB2 GLU A 8 -1.855 -9.516 -7.735 1.00 23.22 H new ATOM 0 HB3 GLU A 8 -2.188 -10.615 -9.058 1.00 23.22 H new ATOM 0 HG2 GLU A 8 -4.184 -11.465 -7.783 1.00 5.44 H new ATOM 0 HG3 GLU A 8 -3.874 -10.250 -6.558 1.00 5.44 H new ATOM 106 N GLY A 9 -2.978 -13.392 -6.630 1.00 4.33 N ATOM 107 CA GLY A 9 -3.635 -14.675 -6.792 1.00 65.43 C ATOM 108 C GLY A 9 -3.508 -15.551 -5.562 1.00 22.43 C ATOM 109 O GLY A 9 -3.143 -15.090 -4.480 1.00 63.31 O ATOM 0 H GLY A 9 -3.226 -12.889 -5.778 1.00 4.33 H new ATOM 0 HA2 GLY A 9 -4.690 -14.514 -7.012 1.00 65.43 H new ATOM 0 HA3 GLY A 9 -3.206 -15.194 -7.649 1.00 65.43 H new ATOM 113 N PRO A 10 -3.816 -16.847 -5.719 1.00 21.41 N ATOM 114 CA PRO A 10 -3.743 -17.817 -4.622 1.00 13.02 C ATOM 115 C PRO A 10 -2.307 -18.109 -4.200 1.00 52.50 C ATOM 116 O PRO A 10 -1.411 -18.201 -5.038 1.00 42.01 O ATOM 117 CB PRO A 10 -4.392 -19.071 -5.213 1.00 41.02 C ATOM 118 CG PRO A 10 -4.199 -18.939 -6.685 1.00 30.34 C ATOM 119 CD PRO A 10 -4.258 -17.466 -6.980 1.00 34.02 C ATOM 0 HA PRO A 10 -4.235 -17.450 -3.721 1.00 13.02 H new ATOM 0 HB2 PRO A 10 -3.922 -19.977 -4.832 1.00 41.02 H new ATOM 0 HB3 PRO A 10 -5.450 -19.128 -4.956 1.00 41.02 H new ATOM 0 HG2 PRO A 10 -3.242 -19.360 -6.992 1.00 30.34 H new ATOM 0 HG3 PRO A 10 -4.974 -19.477 -7.230 1.00 30.34 H new ATOM 0 HD2 PRO A 10 -3.605 -17.196 -7.810 1.00 34.02 H new ATOM 0 HD3 PRO A 10 -5.266 -17.151 -7.251 1.00 34.02 H new ATOM 127 N ALA A 11 -2.096 -18.253 -2.896 1.00 11.21 N ATOM 128 CA ALA A 11 -0.769 -18.536 -2.364 1.00 31.44 C ATOM 129 C ALA A 11 -0.240 -19.867 -2.888 1.00 34.35 C ATOM 130 O ALA A 11 -0.872 -20.909 -2.715 1.00 53.42 O ATOM 131 CB ALA A 11 -0.801 -18.541 -0.842 1.00 44.14 C ATOM 0 H ALA A 11 -2.827 -18.178 -2.189 1.00 11.21 H new ATOM 0 HA ALA A 11 -0.094 -17.749 -2.700 1.00 31.44 H new ATOM 0 HB1 ALA A 11 0.197 -18.754 -0.458 1.00 44.14 H new ATOM 0 HB2 ALA A 11 -1.128 -17.566 -0.482 1.00 44.14 H new ATOM 0 HB3 ALA A 11 -1.494 -19.307 -0.495 1.00 44.14 H new ATOM 137 N GLY A 12 0.923 -19.825 -3.529 1.00 65.22 N ATOM 138 CA GLY A 12 1.517 -21.034 -4.069 1.00 72.54 C ATOM 139 C GLY A 12 1.554 -21.035 -5.585 1.00 4.12 C ATOM 140 O GLY A 12 2.128 -21.935 -6.199 1.00 35.31 O ATOM 0 H GLY A 12 1.465 -18.975 -3.684 1.00 65.22 H new ATOM 0 HA2 GLY A 12 2.531 -21.140 -3.684 1.00 72.54 H new ATOM 0 HA3 GLY A 12 0.952 -21.899 -3.722 1.00 72.54 H new ATOM 144 N CYS A 13 0.941 -20.024 -6.191 1.00 13.15 N ATOM 145 CA CYS A 13 0.904 -19.911 -7.644 1.00 31.24 C ATOM 146 C CYS A 13 2.308 -19.722 -8.210 1.00 40.13 C ATOM 147 O CYS A 13 3.302 -19.864 -7.498 1.00 30.43 O ATOM 148 CB CYS A 13 0.011 -18.742 -8.063 1.00 11.32 C ATOM 149 SG CYS A 13 0.732 -17.101 -7.736 1.00 20.12 S ATOM 0 H CYS A 13 0.463 -19.270 -5.698 1.00 13.15 H new ATOM 0 HA CYS A 13 0.491 -20.836 -8.045 1.00 31.24 H new ATOM 0 HB2 CYS A 13 -0.204 -18.827 -9.128 1.00 11.32 H new ATOM 0 HB3 CYS A 13 -0.941 -18.820 -7.538 1.00 11.32 H new ATOM 154 N LYS A 14 2.382 -19.400 -9.497 1.00 41.51 N ATOM 155 CA LYS A 14 3.663 -19.189 -10.161 1.00 51.41 C ATOM 156 C LYS A 14 4.049 -17.713 -10.142 1.00 24.14 C ATOM 157 O LYS A 14 3.216 -16.845 -9.881 1.00 75.54 O ATOM 158 CB LYS A 14 3.601 -19.692 -11.605 1.00 41.51 C ATOM 159 CG LYS A 14 3.148 -21.136 -11.727 1.00 64.22 C ATOM 160 CD LYS A 14 4.028 -22.067 -10.910 1.00 23.21 C ATOM 161 CE LYS A 14 3.397 -22.393 -9.565 1.00 2.42 C ATOM 162 NZ LYS A 14 3.675 -23.794 -9.146 1.00 65.31 N ATOM 0 H LYS A 14 1.569 -19.279 -10.101 1.00 41.51 H new ATOM 0 HA LYS A 14 4.422 -19.752 -9.619 1.00 51.41 H new ATOM 0 HB2 LYS A 14 2.921 -19.057 -12.173 1.00 41.51 H new ATOM 0 HB3 LYS A 14 4.587 -19.590 -12.059 1.00 41.51 H new ATOM 0 HG2 LYS A 14 2.114 -21.224 -11.392 1.00 64.22 H new ATOM 0 HG3 LYS A 14 3.170 -21.438 -12.774 1.00 64.22 H new ATOM 0 HD2 LYS A 14 4.199 -22.989 -11.466 1.00 23.21 H new ATOM 0 HD3 LYS A 14 5.002 -21.604 -10.753 1.00 23.21 H new ATOM 0 HE2 LYS A 14 3.778 -21.706 -8.809 1.00 2.42 H new ATOM 0 HE3 LYS A 14 2.320 -22.238 -9.623 1.00 2.42 H new ATOM 0 HZ1 LYS A 14 3.228 -23.976 -8.225 1.00 65.31 H new ATOM 0 HZ2 LYS A 14 3.289 -24.451 -9.854 1.00 65.31 H new ATOM 0 HZ3 LYS A 14 4.702 -23.935 -9.066 1.00 65.31 H new ATOM 176 N LYS A 15 5.318 -17.435 -10.420 1.00 5.11 N ATOM 177 CA LYS A 15 5.816 -16.064 -10.437 1.00 72.43 C ATOM 178 C LYS A 15 6.718 -15.828 -11.644 1.00 61.32 C ATOM 179 O LYS A 15 7.001 -16.750 -12.410 1.00 33.10 O ATOM 180 CB LYS A 15 6.582 -15.762 -9.147 1.00 53.45 C ATOM 181 CG LYS A 15 5.682 -15.528 -7.946 1.00 51.34 C ATOM 182 CD LYS A 15 6.331 -16.012 -6.661 1.00 33.53 C ATOM 183 CE LYS A 15 5.433 -15.770 -5.457 1.00 74.14 C ATOM 184 NZ LYS A 15 6.101 -16.148 -4.181 1.00 71.34 N ATOM 0 H LYS A 15 6.021 -18.141 -10.637 1.00 5.11 H new ATOM 0 HA LYS A 15 4.960 -15.393 -10.509 1.00 72.43 H new ATOM 0 HB2 LYS A 15 7.254 -16.592 -8.931 1.00 53.45 H new ATOM 0 HB3 LYS A 15 7.204 -14.880 -9.302 1.00 53.45 H new ATOM 0 HG2 LYS A 15 5.455 -14.465 -7.862 1.00 51.34 H new ATOM 0 HG3 LYS A 15 4.734 -16.046 -8.094 1.00 51.34 H new ATOM 0 HD2 LYS A 15 6.553 -17.076 -6.743 1.00 33.53 H new ATOM 0 HD3 LYS A 15 7.281 -15.498 -6.516 1.00 33.53 H new ATOM 0 HE2 LYS A 15 5.150 -14.718 -5.421 1.00 74.14 H new ATOM 0 HE3 LYS A 15 4.513 -16.344 -5.569 1.00 74.14 H new ATOM 0 HZ1 LYS A 15 5.456 -15.968 -3.385 1.00 71.34 H new ATOM 0 HZ2 LYS A 15 6.348 -17.158 -4.205 1.00 71.34 H new ATOM 0 HZ3 LYS A 15 6.965 -15.582 -4.061 1.00 71.34 H new ATOM 198 N TYR A 16 7.168 -14.589 -11.807 1.00 23.20 N ATOM 199 CA TYR A 16 8.038 -14.232 -12.921 1.00 62.34 C ATOM 200 C TYR A 16 9.256 -15.150 -12.978 1.00 34.02 C ATOM 201 O TYR A 16 9.877 -15.439 -11.955 1.00 43.21 O ATOM 202 CB TYR A 16 8.489 -12.776 -12.798 1.00 11.22 C ATOM 203 CG TYR A 16 9.407 -12.329 -13.913 1.00 22.41 C ATOM 204 CD1 TYR A 16 8.920 -12.115 -15.196 1.00 61.25 C ATOM 205 CD2 TYR A 16 10.762 -12.123 -13.683 1.00 52.25 C ATOM 206 CE1 TYR A 16 9.755 -11.708 -16.219 1.00 4.12 C ATOM 207 CE2 TYR A 16 11.604 -11.714 -14.699 1.00 61.22 C ATOM 208 CZ TYR A 16 11.096 -11.508 -15.965 1.00 63.30 C ATOM 209 OH TYR A 16 11.932 -11.103 -16.980 1.00 4.41 O ATOM 0 H TYR A 16 6.945 -13.815 -11.182 1.00 23.20 H new ATOM 0 HA TYR A 16 7.471 -14.353 -13.844 1.00 62.34 H new ATOM 0 HB2 TYR A 16 7.610 -12.132 -12.783 1.00 11.22 H new ATOM 0 HB3 TYR A 16 8.998 -12.642 -11.844 1.00 11.22 H new ATOM 0 HD1 TYR A 16 7.870 -12.269 -15.398 1.00 61.25 H new ATOM 0 HD2 TYR A 16 11.163 -12.285 -12.694 1.00 52.25 H new ATOM 0 HE1 TYR A 16 9.360 -11.547 -17.211 1.00 4.12 H new ATOM 0 HE2 TYR A 16 12.654 -11.556 -14.503 1.00 61.22 H new ATOM 0 HH TYR A 16 12.844 -11.007 -16.634 1.00 4.41 H new ATOM 219 N ASP A 17 9.590 -15.605 -14.180 1.00 42.53 N ATOM 220 CA ASP A 17 10.734 -16.488 -14.373 1.00 21.44 C ATOM 221 C ASP A 17 10.571 -17.772 -13.565 1.00 32.20 C ATOM 222 O ASP A 17 11.445 -18.139 -12.779 1.00 74.34 O ATOM 223 CB ASP A 17 12.028 -15.779 -13.969 1.00 54.45 C ATOM 224 CG ASP A 17 12.576 -14.901 -15.077 1.00 52.32 C ATOM 225 OD1 ASP A 17 11.775 -14.432 -15.913 1.00 65.23 O ATOM 226 OD2 ASP A 17 13.805 -14.683 -15.109 1.00 3.23 O ATOM 0 H ASP A 17 9.085 -15.377 -15.036 1.00 42.53 H new ATOM 0 HA ASP A 17 10.786 -16.748 -15.430 1.00 21.44 H new ATOM 0 HB2 ASP A 17 11.844 -15.170 -13.084 1.00 54.45 H new ATOM 0 HB3 ASP A 17 12.776 -16.523 -13.695 1.00 54.45 H new ATOM 231 N VAL A 18 9.445 -18.451 -13.763 1.00 11.31 N ATOM 232 CA VAL A 18 9.166 -19.693 -13.053 1.00 65.53 C ATOM 233 C VAL A 18 8.295 -20.622 -13.892 1.00 4.10 C ATOM 234 O VAL A 18 7.418 -20.170 -14.627 1.00 2.42 O ATOM 235 CB VAL A 18 8.466 -19.427 -11.708 1.00 11.42 C ATOM 236 CG1 VAL A 18 8.159 -20.736 -10.997 1.00 14.33 C ATOM 237 CG2 VAL A 18 9.321 -18.523 -10.832 1.00 52.24 C ATOM 0 H VAL A 18 8.711 -18.161 -14.410 1.00 11.31 H new ATOM 0 HA VAL A 18 10.127 -20.172 -12.865 1.00 65.53 H new ATOM 0 HB VAL A 18 7.522 -18.918 -11.904 1.00 11.42 H new ATOM 0 HG11 VAL A 18 7.664 -20.527 -10.048 1.00 14.33 H new ATOM 0 HG12 VAL A 18 7.505 -21.344 -11.621 1.00 14.33 H new ATOM 0 HG13 VAL A 18 9.088 -21.276 -10.811 1.00 14.33 H new ATOM 0 HG21 VAL A 18 8.811 -18.345 -9.885 1.00 52.24 H new ATOM 0 HG22 VAL A 18 10.281 -19.003 -10.642 1.00 52.24 H new ATOM 0 HG23 VAL A 18 9.484 -17.573 -11.340 1.00 52.24 H new ATOM 247 N GLU A 19 8.544 -21.923 -13.776 1.00 11.31 N ATOM 248 CA GLU A 19 7.782 -22.915 -14.525 1.00 33.15 C ATOM 249 C GLU A 19 6.305 -22.870 -14.141 1.00 4.00 C ATOM 250 O GLU A 19 5.948 -22.415 -13.054 1.00 2.20 O ATOM 251 CB GLU A 19 8.342 -24.317 -14.274 1.00 43.41 C ATOM 252 CG GLU A 19 8.200 -25.251 -15.464 1.00 11.21 C ATOM 253 CD GLU A 19 6.932 -26.080 -15.406 1.00 55.22 C ATOM 254 OE1 GLU A 19 6.510 -26.441 -14.287 1.00 52.53 O ATOM 255 OE2 GLU A 19 6.361 -26.368 -16.479 1.00 1.01 O ATOM 0 H GLU A 19 9.267 -22.314 -13.171 1.00 11.31 H new ATOM 0 HA GLU A 19 7.872 -22.680 -15.585 1.00 33.15 H new ATOM 0 HB2 GLU A 19 9.396 -24.236 -14.010 1.00 43.41 H new ATOM 0 HB3 GLU A 19 7.832 -24.755 -13.416 1.00 43.41 H new ATOM 0 HG2 GLU A 19 8.205 -24.666 -16.383 1.00 11.21 H new ATOM 0 HG3 GLU A 19 9.063 -25.916 -15.504 1.00 11.21 H new ATOM 262 N CYS A 20 5.451 -23.345 -15.042 1.00 4.34 N ATOM 263 CA CYS A 20 4.014 -23.358 -14.800 1.00 73.42 C ATOM 264 C CYS A 20 3.366 -24.580 -15.445 1.00 34.45 C ATOM 265 O CYS A 20 3.933 -25.192 -16.349 1.00 63.54 O ATOM 266 CB CYS A 20 3.372 -22.081 -15.344 1.00 50.43 C ATOM 267 SG CYS A 20 3.875 -21.662 -17.044 1.00 53.24 S ATOM 0 H CYS A 20 5.730 -23.726 -15.946 1.00 4.34 H new ATOM 0 HA CYS A 20 3.852 -23.407 -13.723 1.00 73.42 H new ATOM 0 HB2 CYS A 20 2.288 -22.191 -15.314 1.00 50.43 H new ATOM 0 HB3 CYS A 20 3.627 -21.250 -14.686 1.00 50.43 H new ATOM 272 N ASP A 21 2.174 -24.929 -14.972 1.00 60.20 N ATOM 273 CA ASP A 21 1.447 -26.077 -15.502 1.00 43.13 C ATOM 274 C ASP A 21 0.288 -25.625 -16.385 1.00 31.40 C ATOM 275 O ASP A 21 -0.353 -24.610 -16.114 1.00 31.24 O ATOM 276 CB ASP A 21 0.925 -26.949 -14.360 1.00 30.14 C ATOM 277 CG ASP A 21 1.959 -27.946 -13.873 1.00 54.21 C ATOM 278 OD1 ASP A 21 2.642 -28.555 -14.723 1.00 2.32 O ATOM 279 OD2 ASP A 21 2.085 -28.116 -12.643 1.00 35.34 O ATOM 0 H ASP A 21 1.691 -24.433 -14.223 1.00 60.20 H new ATOM 0 HA ASP A 21 2.136 -26.663 -16.110 1.00 43.13 H new ATOM 0 HB2 ASP A 21 0.620 -26.311 -13.530 1.00 30.14 H new ATOM 0 HB3 ASP A 21 0.036 -27.485 -14.693 1.00 30.14 H new ATOM 284 N SER A 22 0.025 -26.386 -17.443 1.00 1.11 N ATOM 285 CA SER A 22 -1.054 -26.061 -18.369 1.00 22.44 C ATOM 286 C SER A 22 -0.853 -24.674 -18.972 1.00 33.42 C ATOM 287 O SER A 22 -1.808 -24.028 -19.401 1.00 1.21 O ATOM 288 CB SER A 22 -2.405 -26.129 -17.654 1.00 41.21 C ATOM 289 OG SER A 22 -3.447 -26.440 -18.562 1.00 53.34 O ATOM 0 H SER A 22 0.544 -27.231 -17.680 1.00 1.11 H new ATOM 0 HA SER A 22 -1.041 -26.794 -19.176 1.00 22.44 H new ATOM 0 HB2 SER A 22 -2.366 -26.883 -16.868 1.00 41.21 H new ATOM 0 HB3 SER A 22 -2.613 -25.174 -17.170 1.00 41.21 H new ATOM 0 HG SER A 22 -4.300 -26.479 -18.080 1.00 53.34 H new ATOM 295 N GLY A 23 0.397 -24.223 -19.000 1.00 62.44 N ATOM 296 CA GLY A 23 0.702 -22.916 -19.552 1.00 71.22 C ATOM 297 C GLY A 23 -0.085 -21.807 -18.883 1.00 52.34 C ATOM 298 O GLY A 23 -0.287 -20.742 -19.467 1.00 30.32 O ATOM 0 H GLY A 23 1.204 -24.739 -18.650 1.00 62.44 H new ATOM 0 HA2 GLY A 23 1.768 -22.718 -19.442 1.00 71.22 H new ATOM 0 HA3 GLY A 23 0.487 -22.917 -20.620 1.00 71.22 H new ATOM 302 N GLU A 24 -0.532 -22.057 -17.657 1.00 11.34 N ATOM 303 CA GLU A 24 -1.304 -21.070 -16.910 1.00 21.43 C ATOM 304 C GLU A 24 -0.408 -20.289 -15.954 1.00 5.34 C ATOM 305 O GLU A 24 0.333 -20.872 -15.162 1.00 20.34 O ATOM 306 CB GLU A 24 -2.427 -21.755 -16.128 1.00 55.33 C ATOM 307 CG GLU A 24 -3.435 -20.784 -15.536 1.00 32.14 C ATOM 308 CD GLU A 24 -4.438 -20.287 -16.559 1.00 21.03 C ATOM 309 OE1 GLU A 24 -5.020 -21.128 -17.275 1.00 62.24 O ATOM 310 OE2 GLU A 24 -4.640 -19.058 -16.643 1.00 54.22 O ATOM 0 H GLU A 24 -0.373 -22.933 -17.160 1.00 11.34 H new ATOM 0 HA GLU A 24 -1.741 -20.372 -17.624 1.00 21.43 H new ATOM 0 HB2 GLU A 24 -2.948 -22.449 -16.788 1.00 55.33 H new ATOM 0 HB3 GLU A 24 -1.990 -22.347 -15.324 1.00 55.33 H new ATOM 0 HG2 GLU A 24 -3.967 -21.272 -14.719 1.00 32.14 H new ATOM 0 HG3 GLU A 24 -2.906 -19.932 -15.109 1.00 32.14 H new ATOM 317 N CYS A 25 -0.480 -18.964 -16.034 1.00 22.31 N ATOM 318 CA CYS A 25 0.325 -18.101 -15.178 1.00 14.21 C ATOM 319 C CYS A 25 -0.535 -17.457 -14.094 1.00 4.14 C ATOM 320 O CYS A 25 -1.762 -17.433 -14.191 1.00 21.33 O ATOM 321 CB CYS A 25 1.010 -17.017 -16.012 1.00 0.52 C ATOM 322 SG CYS A 25 2.691 -17.453 -16.562 1.00 72.11 S ATOM 0 H CYS A 25 -1.088 -18.465 -16.683 1.00 22.31 H new ATOM 0 HA CYS A 25 1.086 -18.715 -14.697 1.00 14.21 H new ATOM 0 HB2 CYS A 25 0.396 -16.805 -16.888 1.00 0.52 H new ATOM 0 HB3 CYS A 25 1.058 -16.099 -15.426 1.00 0.52 H new ATOM 327 N CYS A 26 0.119 -16.935 -13.061 1.00 31.01 N ATOM 328 CA CYS A 26 -0.583 -16.291 -11.958 1.00 12.34 C ATOM 329 C CYS A 26 -1.488 -15.173 -12.468 1.00 2.55 C ATOM 330 O CYS A 26 -1.455 -14.824 -13.647 1.00 64.03 O ATOM 331 CB CYS A 26 0.419 -15.730 -10.946 1.00 55.02 C ATOM 332 SG CYS A 26 -0.044 -16.012 -9.207 1.00 13.40 S ATOM 0 H CYS A 26 1.134 -16.946 -12.965 1.00 31.01 H new ATOM 0 HA CYS A 26 -1.203 -17.041 -11.467 1.00 12.34 H new ATOM 0 HB2 CYS A 26 1.395 -16.181 -11.129 1.00 55.02 H new ATOM 0 HB3 CYS A 26 0.526 -14.658 -11.113 1.00 55.02 H new ATOM 337 N GLN A 27 -2.294 -14.615 -11.570 1.00 21.23 N ATOM 338 CA GLN A 27 -3.208 -13.537 -11.929 1.00 24.20 C ATOM 339 C GLN A 27 -2.447 -12.349 -12.508 1.00 3.01 C ATOM 340 O GLN A 27 -2.608 -12.005 -13.679 1.00 71.41 O ATOM 341 CB GLN A 27 -4.014 -13.095 -10.707 1.00 31.13 C ATOM 342 CG GLN A 27 -4.695 -14.243 -9.980 1.00 35.14 C ATOM 343 CD GLN A 27 -5.432 -15.175 -10.921 1.00 71.14 C ATOM 344 OE1 GLN A 27 -4.865 -16.148 -11.420 1.00 32.02 O ATOM 345 NE2 GLN A 27 -6.703 -14.882 -11.171 1.00 31.35 N ATOM 0 H GLN A 27 -2.333 -14.892 -10.589 1.00 21.23 H new ATOM 0 HA GLN A 27 -3.892 -13.913 -12.690 1.00 24.20 H new ATOM 0 HB2 GLN A 27 -3.352 -12.578 -10.013 1.00 31.13 H new ATOM 0 HB3 GLN A 27 -4.770 -12.376 -11.022 1.00 31.13 H new ATOM 0 HG2 GLN A 27 -3.948 -14.810 -9.424 1.00 35.14 H new ATOM 0 HG3 GLN A 27 -5.397 -13.840 -9.250 1.00 35.14 H new ATOM 0 HE21 GLN A 27 -7.133 -14.066 -10.736 1.00 31.35 H new ATOM 0 HE22 GLN A 27 -7.249 -15.473 -11.798 1.00 31.35 H new ATOM 354 N LYS A 28 -1.617 -11.724 -11.680 1.00 3.04 N ATOM 355 CA LYS A 28 -0.829 -10.574 -12.108 1.00 71.23 C ATOM 356 C LYS A 28 0.467 -10.474 -11.310 1.00 15.14 C ATOM 357 O LYS A 28 0.650 -11.179 -10.318 1.00 64.41 O ATOM 358 CB LYS A 28 -1.640 -9.286 -11.948 1.00 72.34 C ATOM 359 CG LYS A 28 -2.935 -9.281 -12.742 1.00 15.13 C ATOM 360 CD LYS A 28 -3.698 -7.980 -12.555 1.00 34.13 C ATOM 361 CE LYS A 28 -5.202 -8.201 -12.620 1.00 62.43 C ATOM 362 NZ LYS A 28 -5.915 -7.009 -13.157 1.00 21.32 N ATOM 0 H LYS A 28 -1.472 -11.995 -10.707 1.00 3.04 H new ATOM 0 HA LYS A 28 -0.577 -10.709 -13.160 1.00 71.23 H new ATOM 0 HB2 LYS A 28 -1.870 -9.140 -10.893 1.00 72.34 H new ATOM 0 HB3 LYS A 28 -1.028 -8.440 -12.261 1.00 72.34 H new ATOM 0 HG2 LYS A 28 -2.715 -9.426 -13.800 1.00 15.13 H new ATOM 0 HG3 LYS A 28 -3.559 -10.118 -12.428 1.00 15.13 H new ATOM 0 HD2 LYS A 28 -3.435 -7.538 -11.594 1.00 34.13 H new ATOM 0 HD3 LYS A 28 -3.400 -7.268 -13.325 1.00 34.13 H new ATOM 0 HE2 LYS A 28 -5.415 -9.065 -13.249 1.00 62.43 H new ATOM 0 HE3 LYS A 28 -5.579 -8.431 -11.623 1.00 62.43 H new ATOM 0 HZ1 LYS A 28 -6.937 -7.199 -13.185 1.00 21.32 H new ATOM 0 HZ2 LYS A 28 -5.732 -6.190 -12.543 1.00 21.32 H new ATOM 0 HZ3 LYS A 28 -5.574 -6.804 -14.118 1.00 21.32 H new ATOM 376 N GLN A 29 1.360 -9.593 -11.748 1.00 13.44 N ATOM 377 CA GLN A 29 2.637 -9.400 -11.072 1.00 25.50 C ATOM 378 C GLN A 29 3.052 -7.933 -11.098 1.00 60.03 C ATOM 379 O GLN A 29 2.699 -7.194 -12.018 1.00 21.30 O ATOM 380 CB GLN A 29 3.719 -10.260 -11.728 1.00 24.22 C ATOM 381 CG GLN A 29 5.088 -10.112 -11.083 1.00 30.53 C ATOM 382 CD GLN A 29 5.886 -11.401 -11.105 1.00 70.21 C ATOM 383 OE1 GLN A 29 5.453 -12.403 -11.674 1.00 74.43 O ATOM 384 NE2 GLN A 29 7.060 -11.382 -10.484 1.00 54.03 N ATOM 0 H GLN A 29 1.223 -9.002 -12.568 1.00 13.44 H new ATOM 0 HA GLN A 29 2.519 -9.706 -10.032 1.00 25.50 H new ATOM 0 HB2 GLN A 29 3.417 -11.306 -11.683 1.00 24.22 H new ATOM 0 HB3 GLN A 29 3.793 -9.994 -12.783 1.00 24.22 H new ATOM 0 HG2 GLN A 29 5.648 -9.334 -11.602 1.00 30.53 H new ATOM 0 HG3 GLN A 29 4.966 -9.782 -10.051 1.00 30.53 H new ATOM 0 HE21 GLN A 29 7.380 -10.529 -10.025 1.00 54.03 H new ATOM 0 HE22 GLN A 29 7.641 -12.220 -10.466 1.00 54.03 H new ATOM 393 N TYR A 30 3.802 -7.517 -10.084 1.00 20.21 N ATOM 394 CA TYR A 30 4.262 -6.137 -9.989 1.00 44.14 C ATOM 395 C TYR A 30 5.581 -5.950 -10.733 1.00 63.33 C ATOM 396 O TYR A 30 6.655 -6.226 -10.197 1.00 21.14 O ATOM 397 CB TYR A 30 4.429 -5.732 -8.524 1.00 21.13 C ATOM 398 CG TYR A 30 4.426 -4.236 -8.305 1.00 34.14 C ATOM 399 CD1 TYR A 30 3.412 -3.441 -8.824 1.00 54.42 C ATOM 400 CD2 TYR A 30 5.436 -3.618 -7.579 1.00 44.21 C ATOM 401 CE1 TYR A 30 3.405 -2.073 -8.627 1.00 75.22 C ATOM 402 CE2 TYR A 30 5.437 -2.251 -7.376 1.00 34.51 C ATOM 403 CZ TYR A 30 4.419 -1.484 -7.902 1.00 52.50 C ATOM 404 OH TYR A 30 4.416 -0.122 -7.703 1.00 43.10 O ATOM 0 H TYR A 30 4.104 -8.116 -9.316 1.00 20.21 H new ATOM 0 HA TYR A 30 3.510 -5.498 -10.452 1.00 44.14 H new ATOM 0 HB2 TYR A 30 3.625 -6.178 -7.939 1.00 21.13 H new ATOM 0 HB3 TYR A 30 5.365 -6.144 -8.146 1.00 21.13 H new ATOM 0 HD1 TYR A 30 2.616 -3.900 -9.391 1.00 54.42 H new ATOM 0 HD2 TYR A 30 6.235 -4.216 -7.166 1.00 44.21 H new ATOM 0 HE1 TYR A 30 2.610 -1.469 -9.039 1.00 75.22 H new ATOM 0 HE2 TYR A 30 6.230 -1.786 -6.809 1.00 34.51 H new ATOM 0 HH TYR A 30 5.199 0.133 -7.171 1.00 43.10 H new ATOM 414 N LEU A 31 5.492 -5.480 -11.972 1.00 43.43 N ATOM 415 CA LEU A 31 6.678 -5.254 -12.792 1.00 72.31 C ATOM 416 C LEU A 31 6.727 -3.815 -13.294 1.00 50.14 C ATOM 417 O LEU A 31 5.713 -3.260 -13.719 1.00 22.42 O ATOM 418 CB LEU A 31 6.693 -6.221 -13.978 1.00 25.05 C ATOM 419 CG LEU A 31 6.946 -7.691 -13.641 1.00 61.24 C ATOM 420 CD1 LEU A 31 6.221 -8.596 -14.625 1.00 54.12 C ATOM 421 CD2 LEU A 31 8.438 -7.989 -13.641 1.00 24.25 C ATOM 0 H LEU A 31 4.611 -5.248 -12.431 1.00 43.43 H new ATOM 0 HA LEU A 31 7.557 -5.433 -12.173 1.00 72.31 H new ATOM 0 HB2 LEU A 31 5.736 -6.147 -14.494 1.00 25.05 H new ATOM 0 HB3 LEU A 31 7.460 -5.892 -14.680 1.00 25.05 H new ATOM 0 HG LEU A 31 6.556 -7.887 -12.642 1.00 61.24 H new ATOM 0 HD11 LEU A 31 6.412 -9.638 -14.370 1.00 54.12 H new ATOM 0 HD12 LEU A 31 5.150 -8.401 -14.577 1.00 54.12 H new ATOM 0 HD13 LEU A 31 6.581 -8.398 -15.635 1.00 54.12 H new ATOM 0 HD21 LEU A 31 8.599 -9.040 -13.399 1.00 24.25 H new ATOM 0 HD22 LEU A 31 8.852 -7.776 -14.627 1.00 24.25 H new ATOM 0 HD23 LEU A 31 8.934 -7.365 -12.897 1.00 24.25 H new ATOM 433 N TRP A 32 7.912 -3.217 -13.245 1.00 73.10 N ATOM 434 CA TRP A 32 8.093 -1.842 -13.697 1.00 64.44 C ATOM 435 C TRP A 32 7.188 -0.891 -12.924 1.00 12.43 C ATOM 436 O TRP A 32 6.625 0.045 -13.492 1.00 50.43 O ATOM 437 CB TRP A 32 7.806 -1.735 -15.196 1.00 12.32 C ATOM 438 CG TRP A 32 8.947 -2.189 -16.054 1.00 25.31 C ATOM 439 CD1 TRP A 32 9.758 -3.267 -15.836 1.00 41.42 C ATOM 440 CD2 TRP A 32 9.406 -1.578 -17.265 1.00 11.03 C ATOM 441 NE1 TRP A 32 10.693 -3.362 -16.839 1.00 11.22 N ATOM 442 CE2 TRP A 32 10.498 -2.338 -17.728 1.00 35.31 C ATOM 443 CE3 TRP A 32 8.999 -0.464 -18.004 1.00 3.12 C ATOM 444 CZ2 TRP A 32 11.186 -2.018 -18.895 1.00 12.40 C ATOM 445 CZ3 TRP A 32 9.684 -0.147 -19.162 1.00 14.23 C ATOM 446 CH2 TRP A 32 10.766 -0.922 -19.599 1.00 3.43 C ATOM 0 H TRP A 32 8.761 -3.662 -12.897 1.00 73.10 H new ATOM 0 HA TRP A 32 9.129 -1.558 -13.511 1.00 64.44 H new ATOM 0 HB2 TRP A 32 6.924 -2.330 -15.433 1.00 12.32 H new ATOM 0 HB3 TRP A 32 7.567 -0.700 -15.440 1.00 12.32 H new ATOM 0 HD1 TRP A 32 9.676 -3.945 -14.999 1.00 41.42 H new ATOM 0 HE1 TRP A 32 11.415 -4.079 -16.910 1.00 11.22 H new ATOM 0 HE3 TRP A 32 8.165 0.138 -17.676 1.00 3.12 H new ATOM 0 HZ2 TRP A 32 12.021 -2.613 -19.233 1.00 12.40 H new ATOM 0 HZ3 TRP A 32 9.380 0.713 -19.740 1.00 14.23 H new ATOM 0 HH2 TRP A 32 11.279 -0.649 -20.509 1.00 3.43 H new ATOM 457 N TYR A 33 7.052 -1.135 -11.625 1.00 75.03 N ATOM 458 CA TYR A 33 6.212 -0.300 -10.774 1.00 71.23 C ATOM 459 C TYR A 33 4.772 -0.282 -11.279 1.00 44.34 C ATOM 460 O TYR A 33 4.087 0.738 -11.202 1.00 44.53 O ATOM 461 CB TYR A 33 6.763 1.126 -10.719 1.00 63.54 C ATOM 462 CG TYR A 33 7.913 1.293 -9.752 1.00 0.22 C ATOM 463 CD1 TYR A 33 9.059 0.515 -9.862 1.00 74.44 C ATOM 464 CD2 TYR A 33 7.854 2.229 -8.727 1.00 14.22 C ATOM 465 CE1 TYR A 33 10.111 0.664 -8.980 1.00 64.33 C ATOM 466 CE2 TYR A 33 8.902 2.386 -7.841 1.00 41.22 C ATOM 467 CZ TYR A 33 10.029 1.601 -7.972 1.00 14.11 C ATOM 468 OH TYR A 33 11.075 1.753 -7.091 1.00 14.52 O ATOM 0 H TYR A 33 7.513 -1.904 -11.138 1.00 75.03 H new ATOM 0 HA TYR A 33 6.220 -0.724 -9.770 1.00 71.23 H new ATOM 0 HB2 TYR A 33 7.092 1.418 -11.716 1.00 63.54 H new ATOM 0 HB3 TYR A 33 5.960 1.806 -10.436 1.00 63.54 H new ATOM 0 HD1 TYR A 33 9.128 -0.219 -10.651 1.00 74.44 H new ATOM 0 HD2 TYR A 33 6.973 2.845 -8.621 1.00 14.22 H new ATOM 0 HE1 TYR A 33 10.994 0.050 -9.079 1.00 64.33 H new ATOM 0 HE2 TYR A 33 8.840 3.119 -7.050 1.00 41.22 H new ATOM 0 HH TYR A 33 10.858 2.455 -6.443 1.00 14.52 H new ATOM 478 N LYS A 34 4.319 -1.419 -11.796 1.00 41.33 N ATOM 479 CA LYS A 34 2.961 -1.537 -12.313 1.00 12.00 C ATOM 480 C LYS A 34 2.515 -2.995 -12.342 1.00 71.44 C ATOM 481 O LYS A 34 3.324 -3.897 -12.563 1.00 53.10 O ATOM 482 CB LYS A 34 2.874 -0.938 -13.718 1.00 52.44 C ATOM 483 CG LYS A 34 1.591 -0.165 -13.972 1.00 11.03 C ATOM 484 CD LYS A 34 0.506 -1.059 -14.547 1.00 74.41 C ATOM 485 CE LYS A 34 -0.747 -1.040 -13.685 1.00 74.41 C ATOM 486 NZ LYS A 34 -1.742 -0.047 -14.175 1.00 15.42 N ATOM 0 H LYS A 34 4.873 -2.272 -11.868 1.00 41.33 H new ATOM 0 HA LYS A 34 2.297 -0.985 -11.648 1.00 12.00 H new ATOM 0 HB2 LYS A 34 3.725 -0.275 -13.874 1.00 52.44 H new ATOM 0 HB3 LYS A 34 2.956 -1.740 -14.451 1.00 52.44 H new ATOM 0 HG2 LYS A 34 1.242 0.279 -13.040 1.00 11.03 H new ATOM 0 HG3 LYS A 34 1.790 0.656 -14.661 1.00 11.03 H new ATOM 0 HD2 LYS A 34 0.259 -0.730 -15.557 1.00 74.41 H new ATOM 0 HD3 LYS A 34 0.879 -2.080 -14.626 1.00 74.41 H new ATOM 0 HE2 LYS A 34 -1.198 -2.032 -13.678 1.00 74.41 H new ATOM 0 HE3 LYS A 34 -0.476 -0.805 -12.656 1.00 74.41 H new ATOM 0 HZ1 LYS A 34 -2.581 -0.065 -13.561 1.00 15.42 H new ATOM 0 HZ2 LYS A 34 -1.321 0.904 -14.158 1.00 15.42 H new ATOM 0 HZ3 LYS A 34 -2.020 -0.285 -15.148 1.00 15.42 H new ATOM 500 N TRP A 35 1.225 -3.219 -12.120 1.00 71.22 N ATOM 501 CA TRP A 35 0.672 -4.569 -12.123 1.00 10.11 C ATOM 502 C TRP A 35 0.407 -5.046 -13.547 1.00 2.23 C ATOM 503 O TRP A 35 -0.532 -4.590 -14.199 1.00 34.42 O ATOM 504 CB TRP A 35 -0.622 -4.614 -11.308 1.00 4.21 C ATOM 505 CG TRP A 35 -0.392 -4.593 -9.827 1.00 44.10 C ATOM 506 CD1 TRP A 35 -0.602 -3.543 -8.980 1.00 13.33 C ATOM 507 CD2 TRP A 35 0.095 -5.671 -9.020 1.00 51.20 C ATOM 508 NE1 TRP A 35 -0.276 -3.903 -7.694 1.00 41.15 N ATOM 509 CE2 TRP A 35 0.154 -5.204 -7.692 1.00 55.44 C ATOM 510 CE3 TRP A 35 0.485 -6.985 -9.289 1.00 74.51 C ATOM 511 CZ2 TRP A 35 0.587 -6.005 -6.640 1.00 22.40 C ATOM 512 CZ3 TRP A 35 0.915 -7.780 -8.244 1.00 1.24 C ATOM 513 CH2 TRP A 35 0.963 -7.288 -6.932 1.00 70.42 C ATOM 0 H TRP A 35 0.542 -2.484 -11.936 1.00 71.22 H new ATOM 0 HA TRP A 35 1.404 -5.236 -11.667 1.00 10.11 H new ATOM 0 HB2 TRP A 35 -1.246 -3.764 -11.584 1.00 4.21 H new ATOM 0 HB3 TRP A 35 -1.177 -5.515 -11.570 1.00 4.21 H new ATOM 0 HD1 TRP A 35 -0.970 -2.572 -9.277 1.00 13.33 H new ATOM 0 HE1 TRP A 35 -0.343 -3.300 -6.874 1.00 41.15 H new ATOM 0 HE3 TRP A 35 0.451 -7.373 -10.296 1.00 74.51 H new ATOM 0 HZ2 TRP A 35 0.625 -5.628 -5.629 1.00 22.40 H new ATOM 0 HZ3 TRP A 35 1.219 -8.797 -8.441 1.00 1.24 H new ATOM 0 HH2 TRP A 35 1.303 -7.934 -6.136 1.00 70.42 H new ATOM 524 N ARG A 36 1.241 -5.965 -14.023 1.00 13.10 N ATOM 525 CA ARG A 36 1.096 -6.502 -15.370 1.00 62.35 C ATOM 526 C ARG A 36 0.835 -8.005 -15.331 1.00 72.23 C ATOM 527 O ARG A 36 1.215 -8.702 -14.390 1.00 13.21 O ATOM 528 CB ARG A 36 2.352 -6.214 -16.195 1.00 50.40 C ATOM 529 CG ARG A 36 2.907 -4.814 -15.990 1.00 11.43 C ATOM 530 CD ARG A 36 4.131 -4.567 -16.858 1.00 11.45 C ATOM 531 NE ARG A 36 4.529 -3.162 -16.855 1.00 42.41 N ATOM 532 CZ ARG A 36 3.953 -2.233 -17.610 1.00 62.15 C ATOM 533 NH1 ARG A 36 2.959 -2.559 -18.424 1.00 75.23 N ATOM 534 NH2 ARG A 36 4.372 -0.975 -17.552 1.00 74.24 N ATOM 0 H ARG A 36 2.023 -6.353 -13.496 1.00 13.10 H new ATOM 0 HA ARG A 36 0.241 -6.014 -15.838 1.00 62.35 H new ATOM 0 HB2 ARG A 36 3.121 -6.942 -15.937 1.00 50.40 H new ATOM 0 HB3 ARG A 36 2.123 -6.354 -17.251 1.00 50.40 H new ATOM 0 HG2 ARG A 36 2.138 -4.078 -16.226 1.00 11.43 H new ATOM 0 HG3 ARG A 36 3.169 -4.676 -14.941 1.00 11.43 H new ATOM 0 HD2 ARG A 36 4.959 -5.179 -16.500 1.00 11.45 H new ATOM 0 HD3 ARG A 36 3.920 -4.882 -17.880 1.00 11.45 H new ATOM 0 HE ARG A 36 5.291 -2.878 -16.239 1.00 42.41 H new ATOM 0 HH11 ARG A 36 2.635 -3.525 -18.472 1.00 75.23 H new ATOM 0 HH12 ARG A 36 2.518 -1.844 -19.003 1.00 75.23 H new ATOM 0 HH21 ARG A 36 5.137 -0.721 -16.927 1.00 74.24 H new ATOM 0 HH22 ARG A 36 3.929 -0.263 -18.132 1.00 74.24 H new ATOM 548 N PRO A 37 0.170 -8.518 -16.377 1.00 51.13 N ATOM 549 CA PRO A 37 -0.157 -9.943 -16.486 1.00 52.30 C ATOM 550 C PRO A 37 1.078 -10.805 -16.724 1.00 1.44 C ATOM 551 O PRO A 37 2.184 -10.289 -16.894 1.00 31.35 O ATOM 552 CB PRO A 37 -1.091 -10.001 -17.698 1.00 1.24 C ATOM 553 CG PRO A 37 -0.726 -8.810 -18.514 1.00 50.45 C ATOM 554 CD PRO A 37 -0.313 -7.746 -17.535 1.00 32.33 C ATOM 0 HA PRO A 37 -0.601 -10.330 -15.569 1.00 52.30 H new ATOM 0 HB2 PRO A 37 -0.953 -10.924 -18.261 1.00 1.24 H new ATOM 0 HB3 PRO A 37 -2.137 -9.967 -17.394 1.00 1.24 H new ATOM 0 HG2 PRO A 37 0.086 -9.043 -19.202 1.00 50.45 H new ATOM 0 HG3 PRO A 37 -1.570 -8.478 -19.118 1.00 50.45 H new ATOM 0 HD2 PRO A 37 0.467 -7.104 -17.944 1.00 32.33 H new ATOM 0 HD3 PRO A 37 -1.149 -7.100 -17.267 1.00 32.33 H new ATOM 562 N LEU A 38 0.884 -12.119 -16.735 1.00 15.43 N ATOM 563 CA LEU A 38 1.983 -13.053 -16.952 1.00 54.12 C ATOM 564 C LEU A 38 1.600 -14.114 -17.979 1.00 43.24 C ATOM 565 O LEU A 38 0.441 -14.518 -18.067 1.00 33.12 O ATOM 566 CB LEU A 38 2.378 -13.722 -15.634 1.00 52.35 C ATOM 567 CG LEU A 38 3.065 -12.823 -14.605 1.00 72.34 C ATOM 568 CD1 LEU A 38 3.437 -13.620 -13.365 1.00 21.41 C ATOM 569 CD2 LEU A 38 4.297 -12.166 -15.209 1.00 65.44 C ATOM 0 H LEU A 38 -0.024 -12.562 -16.596 1.00 15.43 H new ATOM 0 HA LEU A 38 2.834 -12.491 -17.336 1.00 54.12 H new ATOM 0 HB2 LEU A 38 1.481 -14.141 -15.179 1.00 52.35 H new ATOM 0 HB3 LEU A 38 3.042 -14.557 -15.858 1.00 52.35 H new ATOM 0 HG LEU A 38 2.367 -12.039 -14.312 1.00 72.34 H new ATOM 0 HD11 LEU A 38 3.925 -12.964 -12.644 1.00 21.41 H new ATOM 0 HD12 LEU A 38 2.536 -14.042 -12.920 1.00 21.41 H new ATOM 0 HD13 LEU A 38 4.117 -14.426 -13.641 1.00 21.41 H new ATOM 0 HD21 LEU A 38 4.773 -11.530 -14.463 1.00 65.44 H new ATOM 0 HD22 LEU A 38 4.999 -12.935 -15.531 1.00 65.44 H new ATOM 0 HD23 LEU A 38 4.003 -11.561 -16.067 1.00 65.44 H new ATOM 581 N ASP A 39 2.583 -14.562 -18.753 1.00 52.32 N ATOM 582 CA ASP A 39 2.350 -15.578 -19.772 1.00 64.44 C ATOM 583 C ASP A 39 3.560 -16.498 -19.908 1.00 51.04 C ATOM 584 O ASP A 39 4.704 -16.057 -19.795 1.00 22.31 O ATOM 585 CB ASP A 39 2.040 -14.921 -21.118 1.00 3.40 C ATOM 586 CG ASP A 39 1.638 -15.929 -22.176 1.00 45.04 C ATOM 587 OD1 ASP A 39 0.835 -16.832 -21.862 1.00 11.25 O ATOM 588 OD2 ASP A 39 2.127 -15.815 -23.320 1.00 11.32 O ATOM 0 H ASP A 39 3.548 -14.237 -18.694 1.00 52.32 H new ATOM 0 HA ASP A 39 1.493 -16.176 -19.463 1.00 64.44 H new ATOM 0 HB2 ASP A 39 1.237 -14.195 -20.988 1.00 3.40 H new ATOM 0 HB3 ASP A 39 2.916 -14.370 -21.460 1.00 3.40 H new ATOM 593 N CYS A 40 3.299 -17.778 -20.151 1.00 62.12 N ATOM 594 CA CYS A 40 4.365 -18.761 -20.301 1.00 63.13 C ATOM 595 C CYS A 40 5.025 -18.643 -21.672 1.00 43.20 C ATOM 596 O CYS A 40 4.427 -18.985 -22.692 1.00 52.31 O ATOM 597 CB CYS A 40 3.814 -20.175 -20.109 1.00 23.43 C ATOM 598 SG CYS A 40 3.128 -20.487 -18.450 1.00 44.31 S ATOM 0 H CYS A 40 2.358 -18.159 -20.248 1.00 62.12 H new ATOM 0 HA CYS A 40 5.117 -18.564 -19.537 1.00 63.13 H new ATOM 0 HB2 CYS A 40 3.036 -20.354 -20.852 1.00 23.43 H new ATOM 0 HB3 CYS A 40 4.611 -20.893 -20.302 1.00 23.43 H new ATOM 603 N ARG A 41 6.262 -18.157 -21.687 1.00 41.41 N ATOM 604 CA ARG A 41 7.003 -17.992 -22.932 1.00 23.23 C ATOM 605 C ARG A 41 8.225 -18.906 -22.962 1.00 10.03 C ATOM 606 O ARG A 41 8.900 -19.091 -21.949 1.00 21.34 O ATOM 607 CB ARG A 41 7.438 -16.536 -23.102 1.00 44.54 C ATOM 608 CG ARG A 41 6.412 -15.673 -23.819 1.00 60.41 C ATOM 609 CD ARG A 41 6.338 -16.010 -25.300 1.00 45.02 C ATOM 610 NE ARG A 41 5.569 -15.020 -26.049 1.00 2.20 N ATOM 611 CZ ARG A 41 5.182 -15.189 -27.308 1.00 45.25 C ATOM 612 NH1 ARG A 41 5.491 -16.304 -27.956 1.00 43.44 N ATOM 613 NH2 ARG A 41 4.485 -14.242 -27.922 1.00 52.43 N ATOM 0 H ARG A 41 6.772 -17.871 -20.851 1.00 41.41 H new ATOM 0 HA ARG A 41 6.345 -18.266 -23.757 1.00 23.23 H new ATOM 0 HB2 ARG A 41 7.637 -16.108 -22.119 1.00 44.54 H new ATOM 0 HB3 ARG A 41 8.375 -16.508 -23.658 1.00 44.54 H new ATOM 0 HG2 ARG A 41 5.432 -15.816 -23.363 1.00 60.41 H new ATOM 0 HG3 ARG A 41 6.670 -14.621 -23.697 1.00 60.41 H new ATOM 0 HD2 ARG A 41 7.347 -16.070 -25.709 1.00 45.02 H new ATOM 0 HD3 ARG A 41 5.884 -16.993 -25.426 1.00 45.02 H new ATOM 0 HE ARG A 41 5.315 -14.151 -25.579 1.00 2.20 H new ATOM 0 HH11 ARG A 41 6.027 -17.034 -27.487 1.00 43.44 H new ATOM 0 HH12 ARG A 41 5.192 -16.431 -28.923 1.00 43.44 H new ATOM 0 HH21 ARG A 41 4.246 -13.383 -27.427 1.00 52.43 H new ATOM 0 HH22 ARG A 41 4.188 -14.373 -28.889 1.00 52.43 H new ATOM 627 N CYS A 42 8.503 -19.475 -24.130 1.00 20.23 N ATOM 628 CA CYS A 42 9.642 -20.371 -24.293 1.00 10.53 C ATOM 629 C CYS A 42 10.796 -19.660 -24.994 1.00 61.34 C ATOM 630 O CYS A 42 10.825 -19.561 -26.222 1.00 34.32 O ATOM 631 CB CYS A 42 9.232 -21.611 -25.089 1.00 44.02 C ATOM 632 SG CYS A 42 7.919 -22.599 -24.303 1.00 52.34 S ATOM 0 H CYS A 42 7.955 -19.332 -24.978 1.00 20.23 H new ATOM 0 HA CYS A 42 9.976 -20.679 -23.302 1.00 10.53 H new ATOM 0 HB2 CYS A 42 8.895 -21.300 -26.078 1.00 44.02 H new ATOM 0 HB3 CYS A 42 10.109 -22.242 -25.235 1.00 44.02 H new ATOM 758 N LYS A 51 13.667 -23.405 -21.715 1.00 21.50 N ATOM 759 CA LYS A 51 12.583 -23.780 -20.815 1.00 21.24 C ATOM 760 C LYS A 51 11.450 -22.760 -20.873 1.00 23.41 C ATOM 761 O LYS A 51 11.677 -21.580 -21.138 1.00 43.51 O ATOM 762 CB LYS A 51 13.102 -23.900 -19.380 1.00 45.11 C ATOM 763 CG LYS A 51 13.416 -22.562 -18.733 1.00 42.02 C ATOM 764 CD LYS A 51 13.836 -22.729 -17.282 1.00 53.13 C ATOM 765 CE LYS A 51 15.342 -22.900 -17.154 1.00 14.23 C ATOM 766 NZ LYS A 51 15.776 -24.278 -17.512 1.00 60.35 N ATOM 0 HA LYS A 51 12.195 -24.747 -21.137 1.00 21.24 H new ATOM 0 HB2 LYS A 51 12.359 -24.421 -18.776 1.00 45.11 H new ATOM 0 HB3 LYS A 51 14.002 -24.515 -19.378 1.00 45.11 H new ATOM 0 HG2 LYS A 51 14.212 -22.066 -19.288 1.00 42.02 H new ATOM 0 HG3 LYS A 51 12.540 -21.916 -18.787 1.00 42.02 H new ATOM 0 HD2 LYS A 51 13.517 -21.859 -16.707 1.00 53.13 H new ATOM 0 HD3 LYS A 51 13.333 -23.596 -16.854 1.00 53.13 H new ATOM 0 HE2 LYS A 51 15.845 -22.181 -17.801 1.00 14.23 H new ATOM 0 HE3 LYS A 51 15.647 -22.677 -16.132 1.00 14.23 H new ATOM 0 HZ1 LYS A 51 16.628 -24.525 -16.970 1.00 60.35 H new ATOM 0 HZ2 LYS A 51 15.015 -24.951 -17.288 1.00 60.35 H new ATOM 0 HZ3 LYS A 51 15.988 -24.322 -18.529 1.00 60.35 H new ATOM 780 N CYS A 52 10.230 -23.223 -20.622 1.00 62.33 N ATOM 781 CA CYS A 52 9.062 -22.352 -20.645 1.00 54.11 C ATOM 782 C CYS A 52 8.715 -21.869 -19.239 1.00 64.44 C ATOM 783 O CYS A 52 8.527 -22.671 -18.325 1.00 31.43 O ATOM 784 CB CYS A 52 7.865 -23.085 -21.254 1.00 34.12 C ATOM 785 SG CYS A 52 8.229 -23.923 -22.830 1.00 53.40 S ATOM 0 H CYS A 52 10.025 -24.197 -20.400 1.00 62.33 H new ATOM 0 HA CYS A 52 9.300 -21.484 -21.260 1.00 54.11 H new ATOM 0 HB2 CYS A 52 7.502 -23.822 -20.538 1.00 34.12 H new ATOM 0 HB3 CYS A 52 7.057 -22.370 -21.413 1.00 34.12 H new ATOM 790 N VAL A 53 8.633 -20.553 -19.075 1.00 41.22 N ATOM 791 CA VAL A 53 8.308 -19.962 -17.782 1.00 62.53 C ATOM 792 C VAL A 53 7.467 -18.702 -17.949 1.00 44.24 C ATOM 793 O VAL A 53 7.321 -18.182 -19.056 1.00 75.42 O ATOM 794 CB VAL A 53 9.581 -19.616 -16.988 1.00 4.41 C ATOM 795 CG1 VAL A 53 10.235 -20.879 -16.448 1.00 12.31 C ATOM 796 CG2 VAL A 53 10.554 -18.832 -17.856 1.00 52.14 C ATOM 0 H VAL A 53 8.787 -19.875 -19.822 1.00 41.22 H new ATOM 0 HA VAL A 53 7.735 -20.706 -17.229 1.00 62.53 H new ATOM 0 HB VAL A 53 9.300 -18.991 -16.141 1.00 4.41 H new ATOM 0 HG11 VAL A 53 11.133 -20.614 -15.890 1.00 12.31 H new ATOM 0 HG12 VAL A 53 9.538 -21.397 -15.789 1.00 12.31 H new ATOM 0 HG13 VAL A 53 10.503 -21.533 -17.278 1.00 12.31 H new ATOM 0 HG21 VAL A 53 11.448 -18.596 -17.279 1.00 52.14 H new ATOM 0 HG22 VAL A 53 10.830 -19.430 -18.724 1.00 52.14 H new ATOM 0 HG23 VAL A 53 10.082 -17.907 -18.188 1.00 52.14 H new ATOM 806 N CYS A 54 6.917 -18.213 -16.843 1.00 21.31 N ATOM 807 CA CYS A 54 6.090 -17.013 -16.865 1.00 42.12 C ATOM 808 C CYS A 54 6.939 -15.772 -17.126 1.00 64.22 C ATOM 809 O CYS A 54 8.027 -15.623 -16.569 1.00 30.31 O ATOM 810 CB CYS A 54 5.339 -16.861 -15.541 1.00 22.01 C ATOM 811 SG CYS A 54 4.044 -18.113 -15.273 1.00 32.51 S ATOM 0 H CYS A 54 7.029 -18.630 -15.919 1.00 21.31 H new ATOM 0 HA CYS A 54 5.368 -17.115 -17.675 1.00 42.12 H new ATOM 0 HB2 CYS A 54 6.055 -16.914 -14.721 1.00 22.01 H new ATOM 0 HB3 CYS A 54 4.885 -15.871 -15.505 1.00 22.01 H new ATOM 816 N ARG A 55 6.434 -14.885 -17.977 1.00 5.31 N ATOM 817 CA ARG A 55 7.146 -13.657 -18.313 1.00 24.44 C ATOM 818 C ARG A 55 6.183 -12.477 -18.402 1.00 22.34 C ATOM 819 O ARG A 55 4.966 -12.651 -18.347 1.00 73.33 O ATOM 820 CB ARG A 55 7.892 -13.822 -19.638 1.00 4.30 C ATOM 821 CG ARG A 55 8.884 -14.974 -19.640 1.00 51.21 C ATOM 822 CD ARG A 55 10.166 -14.607 -18.909 1.00 13.03 C ATOM 823 NE ARG A 55 11.323 -15.320 -19.442 1.00 23.22 N ATOM 824 CZ ARG A 55 12.578 -14.924 -19.261 1.00 1.31 C ATOM 825 NH1 ARG A 55 12.836 -13.826 -18.564 1.00 11.32 N ATOM 826 NH2 ARG A 55 13.578 -15.626 -19.777 1.00 62.43 N ATOM 0 H ARG A 55 5.535 -14.993 -18.446 1.00 5.31 H new ATOM 0 HA ARG A 55 7.867 -13.456 -17.521 1.00 24.44 H new ATOM 0 HB2 ARG A 55 7.167 -13.977 -20.437 1.00 4.30 H new ATOM 0 HB3 ARG A 55 8.422 -12.897 -19.864 1.00 4.30 H new ATOM 0 HG2 ARG A 55 8.432 -15.846 -19.168 1.00 51.21 H new ATOM 0 HG3 ARG A 55 9.117 -15.253 -20.668 1.00 51.21 H new ATOM 0 HD2 ARG A 55 10.334 -13.533 -18.989 1.00 13.03 H new ATOM 0 HD3 ARG A 55 10.057 -14.835 -17.849 1.00 13.03 H new ATOM 0 HE ARG A 55 11.159 -16.169 -19.983 1.00 23.22 H new ATOM 0 HH11 ARG A 55 12.070 -13.283 -18.165 1.00 11.32 H new ATOM 0 HH12 ARG A 55 13.801 -13.524 -18.426 1.00 11.32 H new ATOM 0 HH21 ARG A 55 13.384 -16.471 -20.314 1.00 62.43 H new ATOM 0 HH22 ARG A 55 14.541 -15.320 -19.637 1.00 62.43 H new ATOM 840 N ASP A 56 6.737 -11.278 -18.538 1.00 41.50 N ATOM 841 CA ASP A 56 5.928 -10.068 -18.635 1.00 73.32 C ATOM 842 C ASP A 56 5.529 -9.796 -20.082 1.00 44.23 C ATOM 843 O ASP A 56 6.383 -9.690 -20.963 1.00 22.01 O ATOM 844 CB ASP A 56 6.692 -8.871 -18.069 1.00 41.54 C ATOM 845 CG ASP A 56 7.881 -8.485 -18.927 1.00 24.20 C ATOM 846 OD1 ASP A 56 8.683 -9.380 -19.265 1.00 63.53 O ATOM 847 OD2 ASP A 56 8.011 -7.288 -19.259 1.00 72.11 O ATOM 0 H ASP A 56 7.743 -11.117 -18.584 1.00 41.50 H new ATOM 0 HA ASP A 56 5.021 -10.219 -18.049 1.00 73.32 H new ATOM 0 HB2 ASP A 56 6.017 -8.020 -17.985 1.00 41.54 H new ATOM 0 HB3 ASP A 56 7.036 -9.106 -17.062 1.00 41.54 H new ATOM 852 N VAL A 57 4.226 -9.684 -20.321 1.00 65.32 N ATOM 853 CA VAL A 57 3.715 -9.424 -21.661 1.00 75.34 C ATOM 854 C VAL A 57 3.145 -8.014 -21.768 1.00 73.20 C ATOM 855 O VAL A 57 3.634 -7.193 -22.543 1.00 51.14 O ATOM 856 CB VAL A 57 2.623 -10.438 -22.052 1.00 33.23 C ATOM 857 CG1 VAL A 57 3.202 -11.843 -22.130 1.00 54.43 C ATOM 858 CG2 VAL A 57 1.468 -10.383 -21.063 1.00 75.35 C ATOM 0 H VAL A 57 3.506 -9.769 -19.604 1.00 65.32 H new ATOM 0 HA VAL A 57 4.557 -9.526 -22.346 1.00 75.34 H new ATOM 0 HB VAL A 57 2.241 -10.173 -23.038 1.00 33.23 H new ATOM 0 HG11 VAL A 57 2.416 -12.546 -22.407 1.00 54.43 H new ATOM 0 HG12 VAL A 57 3.993 -11.869 -22.879 1.00 54.43 H new ATOM 0 HG13 VAL A 57 3.612 -12.122 -21.159 1.00 54.43 H new ATOM 0 HG21 VAL A 57 0.705 -11.105 -21.354 1.00 75.35 H new ATOM 0 HG22 VAL A 57 1.833 -10.622 -20.064 1.00 75.35 H new ATOM 0 HG23 VAL A 57 1.038 -9.382 -21.062 1.00 75.35 H new