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= -0.0816 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0268 X(o=-0.027,f=-0.027) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -5.44! C(o=-5.4!,f=-17!) 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+ -170:sc= -2.43! (180deg=-2.56!) USER MOD ----------------------------------------------------------------- ATOM 12 N ALA A 2 3.300 -2.074 -3.626 1.00 24.13 N ATOM 13 CA ALA A 2 3.461 -3.509 -3.424 1.00 14.32 C ATOM 14 C ALA A 2 4.931 -3.910 -3.477 1.00 11.33 C ATOM 15 O ALA A 2 5.615 -3.671 -4.472 1.00 41.10 O ATOM 16 CB ALA A 2 2.663 -4.280 -4.465 1.00 23.52 C ATOM 0 HA ALA A 2 3.081 -3.757 -2.433 1.00 14.32 H new ATOM 0 HB1 ALA A 2 2.792 -5.350 -4.303 1.00 23.52 H new ATOM 0 HB2 ALA A 2 1.607 -4.024 -4.377 1.00 23.52 H new ATOM 0 HB3 ALA A 2 3.018 -4.019 -5.462 1.00 23.52 H new ATOM 22 N LYS A 3 5.412 -4.520 -2.399 1.00 30.01 N ATOM 23 CA LYS A 3 6.801 -4.955 -2.322 1.00 24.42 C ATOM 24 C LYS A 3 7.175 -5.800 -3.536 1.00 30.34 C ATOM 25 O LYS A 3 6.307 -6.363 -4.203 1.00 52.22 O ATOM 26 CB LYS A 3 7.036 -5.755 -1.039 1.00 21.55 C ATOM 27 CG LYS A 3 8.457 -5.655 -0.510 1.00 54.42 C ATOM 28 CD LYS A 3 8.785 -4.241 -0.060 1.00 30.14 C ATOM 29 CE LYS A 3 9.778 -4.240 1.092 1.00 3.13 C ATOM 30 NZ LYS A 3 10.179 -2.858 1.477 1.00 22.44 N ATOM 0 H LYS A 3 4.860 -4.724 -1.566 1.00 30.01 H new ATOM 0 HA LYS A 3 7.433 -4.067 -2.311 1.00 24.42 H new ATOM 0 HB2 LYS A 3 6.346 -5.405 -0.271 1.00 21.55 H new ATOM 0 HB3 LYS A 3 6.800 -6.803 -1.226 1.00 21.55 H new ATOM 0 HG2 LYS A 3 8.585 -6.343 0.326 1.00 54.42 H new ATOM 0 HG3 LYS A 3 9.158 -5.963 -1.286 1.00 54.42 H new ATOM 0 HD2 LYS A 3 9.197 -3.678 -0.897 1.00 30.14 H new ATOM 0 HD3 LYS A 3 7.870 -3.734 0.246 1.00 30.14 H new ATOM 0 HE2 LYS A 3 9.337 -4.743 1.952 1.00 3.13 H new ATOM 0 HE3 LYS A 3 10.663 -4.810 0.809 1.00 3.13 H new ATOM 0 HZ1 LYS A 3 10.856 -2.900 2.265 1.00 22.44 H new ATOM 0 HZ2 LYS A 3 10.623 -2.386 0.664 1.00 22.44 H new ATOM 0 HZ3 LYS A 3 9.338 -2.322 1.771 1.00 22.44 H new ATOM 44 N ASP A 4 8.471 -5.886 -3.815 1.00 11.03 N ATOM 45 CA ASP A 4 8.959 -6.665 -4.947 1.00 3.32 C ATOM 46 C ASP A 4 8.638 -8.145 -4.767 1.00 75.13 C ATOM 47 O ASP A 4 8.594 -8.650 -3.646 1.00 41.13 O ATOM 48 CB ASP A 4 10.468 -6.474 -5.111 1.00 70.32 C ATOM 49 CG ASP A 4 10.941 -6.789 -6.517 1.00 4.43 C ATOM 50 OD1 ASP A 4 10.105 -6.765 -7.443 1.00 51.33 O ATOM 51 OD2 ASP A 4 12.148 -7.059 -6.690 1.00 24.51 O ATOM 0 H ASP A 4 9.202 -5.426 -3.273 1.00 11.03 H new ATOM 0 HA ASP A 4 8.455 -6.309 -5.846 1.00 3.32 H new ATOM 0 HB2 ASP A 4 10.730 -5.445 -4.864 1.00 70.32 H new ATOM 0 HB3 ASP A 4 10.992 -7.115 -4.402 1.00 70.32 H new ATOM 56 N GLY A 5 8.411 -8.836 -5.881 1.00 4.22 N ATOM 57 CA GLY A 5 8.095 -10.251 -5.825 1.00 10.14 C ATOM 58 C GLY A 5 6.650 -10.507 -5.444 1.00 24.43 C ATOM 59 O GLY A 5 6.300 -11.607 -5.016 1.00 20.33 O ATOM 0 H GLY A 5 8.440 -8.440 -6.821 1.00 4.22 H new ATOM 0 HA2 GLY A 5 8.298 -10.704 -6.795 1.00 10.14 H new ATOM 0 HA3 GLY A 5 8.750 -10.738 -5.103 1.00 10.14 H new ATOM 63 N ASP A 6 5.810 -9.490 -5.598 1.00 2.03 N ATOM 64 CA ASP A 6 4.395 -9.610 -5.266 1.00 42.01 C ATOM 65 C ASP A 6 3.580 -10.001 -6.495 1.00 23.41 C ATOM 66 O ASP A 6 3.880 -9.579 -7.612 1.00 21.22 O ATOM 67 CB ASP A 6 3.871 -8.294 -4.689 1.00 43.13 C ATOM 68 CG ASP A 6 4.135 -8.168 -3.202 1.00 5.32 C ATOM 69 OD1 ASP A 6 4.664 -9.132 -2.610 1.00 11.33 O ATOM 70 OD2 ASP A 6 3.813 -7.105 -2.630 1.00 31.45 O ATOM 0 H ASP A 6 6.084 -8.573 -5.951 1.00 2.03 H new ATOM 0 HA ASP A 6 4.288 -10.394 -4.517 1.00 42.01 H new ATOM 0 HB2 ASP A 6 4.340 -7.460 -5.210 1.00 43.13 H new ATOM 0 HB3 ASP A 6 2.799 -8.222 -4.872 1.00 43.13 H new ATOM 75 N VAL A 7 2.549 -10.812 -6.281 1.00 73.00 N ATOM 76 CA VAL A 7 1.690 -11.261 -7.371 1.00 2.42 C ATOM 77 C VAL A 7 0.226 -11.275 -6.946 1.00 60.45 C ATOM 78 O VAL A 7 -0.095 -11.034 -5.784 1.00 13.25 O ATOM 79 CB VAL A 7 2.087 -12.668 -7.855 1.00 42.21 C ATOM 80 CG1 VAL A 7 3.496 -12.657 -8.430 1.00 35.53 C ATOM 81 CG2 VAL A 7 1.973 -13.674 -6.719 1.00 43.54 C ATOM 0 H VAL A 7 2.288 -11.172 -5.363 1.00 73.00 H new ATOM 0 HA VAL A 7 1.821 -10.553 -8.190 1.00 2.42 H new ATOM 0 HB VAL A 7 1.400 -12.969 -8.646 1.00 42.21 H new ATOM 0 HG11 VAL A 7 3.759 -13.660 -8.767 1.00 35.53 H new ATOM 0 HG12 VAL A 7 3.539 -11.968 -9.273 1.00 35.53 H new ATOM 0 HG13 VAL A 7 4.200 -12.336 -7.662 1.00 35.53 H new ATOM 0 HG21 VAL A 7 2.257 -14.663 -7.079 1.00 43.54 H new ATOM 0 HG22 VAL A 7 2.635 -13.380 -5.905 1.00 43.54 H new ATOM 0 HG23 VAL A 7 0.945 -13.701 -6.359 1.00 43.54 H new ATOM 91 N GLU A 8 -0.657 -11.561 -7.898 1.00 34.01 N ATOM 92 CA GLU A 8 -2.088 -11.607 -7.622 1.00 14.12 C ATOM 93 C GLU A 8 -2.636 -13.018 -7.820 1.00 3.44 C ATOM 94 O GLU A 8 -2.346 -13.673 -8.819 1.00 64.24 O ATOM 95 CB GLU A 8 -2.837 -10.626 -8.527 1.00 62.10 C ATOM 96 CG GLU A 8 -4.318 -10.513 -8.209 1.00 32.13 C ATOM 97 CD GLU A 8 -4.576 -9.941 -6.828 1.00 73.13 C ATOM 98 OE1 GLU A 8 -4.007 -8.875 -6.513 1.00 32.14 O ATOM 99 OE2 GLU A 8 -5.346 -10.559 -6.064 1.00 14.01 O ATOM 0 H GLU A 8 -0.407 -11.764 -8.866 1.00 34.01 H new ATOM 0 HA GLU A 8 -2.240 -11.319 -6.582 1.00 14.12 H new ATOM 0 HB2 GLU A 8 -2.379 -9.641 -8.438 1.00 62.10 H new ATOM 0 HB3 GLU A 8 -2.720 -10.940 -9.564 1.00 62.10 H new ATOM 0 HG2 GLU A 8 -4.799 -9.881 -8.956 1.00 32.13 H new ATOM 0 HG3 GLU A 8 -4.778 -11.499 -8.282 1.00 32.13 H new ATOM 106 N GLY A 9 -3.430 -13.479 -6.858 1.00 4.54 N ATOM 107 CA GLY A 9 -4.004 -14.808 -6.944 1.00 35.22 C ATOM 108 C GLY A 9 -3.844 -15.594 -5.657 1.00 51.34 C ATOM 109 O GLY A 9 -3.542 -15.040 -4.600 1.00 52.32 O ATOM 0 H GLY A 9 -3.686 -12.955 -6.021 1.00 4.54 H new ATOM 0 HA2 GLY A 9 -5.063 -14.728 -7.188 1.00 35.22 H new ATOM 0 HA3 GLY A 9 -3.530 -15.353 -7.760 1.00 35.22 H new ATOM 113 N PRO A 10 -4.050 -16.917 -5.738 1.00 13.44 N ATOM 114 CA PRO A 10 -3.933 -17.808 -4.579 1.00 55.35 C ATOM 115 C PRO A 10 -2.491 -17.962 -4.110 1.00 61.11 C ATOM 116 O PRO A 10 -1.570 -18.049 -4.922 1.00 31.42 O ATOM 117 CB PRO A 10 -4.471 -19.142 -5.103 1.00 12.12 C ATOM 118 CG PRO A 10 -4.251 -19.088 -6.575 1.00 50.32 C ATOM 119 CD PRO A 10 -4.413 -17.645 -6.965 1.00 41.53 C ATOM 0 HA PRO A 10 -4.473 -17.425 -3.713 1.00 55.35 H new ATOM 0 HB2 PRO A 10 -3.944 -19.985 -4.655 1.00 12.12 H new ATOM 0 HB3 PRO A 10 -5.528 -19.263 -4.865 1.00 12.12 H new ATOM 0 HG2 PRO A 10 -3.257 -19.453 -6.835 1.00 50.32 H new ATOM 0 HG3 PRO A 10 -4.969 -19.717 -7.100 1.00 50.32 H new ATOM 0 HD2 PRO A 10 -3.762 -17.378 -7.798 1.00 41.53 H new ATOM 0 HD3 PRO A 10 -5.434 -17.425 -7.275 1.00 41.53 H new ATOM 127 N ALA A 11 -2.302 -17.995 -2.795 1.00 62.40 N ATOM 128 CA ALA A 11 -0.971 -18.142 -2.218 1.00 52.21 C ATOM 129 C ALA A 11 -0.328 -19.456 -2.649 1.00 3.53 C ATOM 130 O ALA A 11 -0.880 -20.532 -2.425 1.00 14.52 O ATOM 131 CB ALA A 11 -1.042 -18.059 -0.700 1.00 70.15 C ATOM 0 H ALA A 11 -3.053 -17.922 -2.109 1.00 62.40 H new ATOM 0 HA ALA A 11 -0.350 -17.326 -2.587 1.00 52.21 H new ATOM 0 HB1 ALA A 11 -0.041 -18.170 -0.282 1.00 70.15 H new ATOM 0 HB2 ALA A 11 -1.452 -17.092 -0.407 1.00 70.15 H new ATOM 0 HB3 ALA A 11 -1.684 -18.855 -0.322 1.00 70.15 H new ATOM 137 N GLY A 12 0.845 -19.360 -3.269 1.00 55.21 N ATOM 138 CA GLY A 12 1.543 -20.548 -3.722 1.00 63.22 C ATOM 139 C GLY A 12 1.461 -20.732 -5.225 1.00 4.44 C ATOM 140 O GLY A 12 1.757 -21.809 -5.743 1.00 42.53 O ATOM 0 H GLY A 12 1.323 -18.481 -3.465 1.00 55.21 H new ATOM 0 HA2 GLY A 12 2.589 -20.487 -3.423 1.00 63.22 H new ATOM 0 HA3 GLY A 12 1.121 -21.424 -3.228 1.00 63.22 H new ATOM 144 N CYS A 13 1.057 -19.678 -5.926 1.00 61.15 N ATOM 145 CA CYS A 13 0.934 -19.727 -7.378 1.00 65.33 C ATOM 146 C CYS A 13 2.307 -19.674 -8.042 1.00 44.14 C ATOM 147 O CYS A 13 3.337 -19.783 -7.376 1.00 12.43 O ATOM 148 CB CYS A 13 0.069 -18.569 -7.877 1.00 40.55 C ATOM 149 SG CYS A 13 0.879 -16.940 -7.780 1.00 0.33 S ATOM 0 H CYS A 13 0.809 -18.779 -5.512 1.00 61.15 H new ATOM 0 HA CYS A 13 0.456 -20.670 -7.646 1.00 65.33 H new ATOM 0 HB2 CYS A 13 -0.214 -18.761 -8.912 1.00 40.55 H new ATOM 0 HB3 CYS A 13 -0.852 -18.540 -7.295 1.00 40.55 H new ATOM 154 N LYS A 14 2.315 -19.506 -9.360 1.00 53.43 N ATOM 155 CA LYS A 14 3.560 -19.436 -10.116 1.00 54.23 C ATOM 156 C LYS A 14 4.016 -17.990 -10.280 1.00 44.31 C ATOM 157 O LYS A 14 3.373 -17.199 -10.970 1.00 15.44 O ATOM 158 CB LYS A 14 3.383 -20.085 -11.491 1.00 15.31 C ATOM 159 CG LYS A 14 2.967 -21.544 -11.426 1.00 20.24 C ATOM 160 CD LYS A 14 4.060 -22.409 -10.820 1.00 10.44 C ATOM 161 CE LYS A 14 3.827 -22.642 -9.335 1.00 3.54 C ATOM 162 NZ LYS A 14 5.101 -22.896 -8.607 1.00 22.12 N ATOM 0 H LYS A 14 1.472 -19.416 -9.927 1.00 53.43 H new ATOM 0 HA LYS A 14 4.324 -19.979 -9.560 1.00 54.23 H new ATOM 0 HB2 LYS A 14 2.634 -19.527 -12.053 1.00 15.31 H new ATOM 0 HB3 LYS A 14 4.319 -20.007 -12.043 1.00 15.31 H new ATOM 0 HG2 LYS A 14 2.057 -21.638 -10.833 1.00 20.24 H new ATOM 0 HG3 LYS A 14 2.733 -21.902 -12.429 1.00 20.24 H new ATOM 0 HD2 LYS A 14 4.097 -23.367 -11.338 1.00 10.44 H new ATOM 0 HD3 LYS A 14 5.028 -21.930 -10.967 1.00 10.44 H new ATOM 0 HE2 LYS A 14 3.330 -21.773 -8.905 1.00 3.54 H new ATOM 0 HE3 LYS A 14 3.157 -23.491 -9.201 1.00 3.54 H new ATOM 0 HZ1 LYS A 14 4.900 -23.050 -7.598 1.00 22.12 H new ATOM 0 HZ2 LYS A 14 5.563 -23.740 -9.001 1.00 22.12 H new ATOM 0 HZ3 LYS A 14 5.731 -22.075 -8.713 1.00 22.12 H new ATOM 176 N LYS A 15 5.132 -17.651 -9.643 1.00 41.22 N ATOM 177 CA LYS A 15 5.678 -16.301 -9.720 1.00 54.31 C ATOM 178 C LYS A 15 6.479 -16.110 -11.004 1.00 23.13 C ATOM 179 O LYS A 15 6.655 -17.048 -11.782 1.00 4.20 O ATOM 180 CB LYS A 15 6.564 -16.017 -8.506 1.00 2.15 C ATOM 181 CG LYS A 15 5.825 -15.358 -7.353 1.00 61.55 C ATOM 182 CD LYS A 15 6.529 -15.599 -6.029 1.00 25.22 C ATOM 183 CE LYS A 15 5.540 -15.670 -4.876 1.00 73.31 C ATOM 184 NZ LYS A 15 4.876 -17.001 -4.796 1.00 52.12 N ATOM 0 H LYS A 15 5.676 -18.293 -9.067 1.00 41.22 H new ATOM 0 HA LYS A 15 4.844 -15.599 -9.725 1.00 54.31 H new ATOM 0 HB2 LYS A 15 7.001 -16.953 -8.159 1.00 2.15 H new ATOM 0 HB3 LYS A 15 7.390 -15.374 -8.812 1.00 2.15 H new ATOM 0 HG2 LYS A 15 5.747 -14.286 -7.535 1.00 61.55 H new ATOM 0 HG3 LYS A 15 4.808 -15.747 -7.302 1.00 61.55 H new ATOM 0 HD2 LYS A 15 7.096 -16.529 -6.081 1.00 25.22 H new ATOM 0 HD3 LYS A 15 7.246 -14.798 -5.846 1.00 25.22 H new ATOM 0 HE2 LYS A 15 6.059 -15.466 -3.939 1.00 73.31 H new ATOM 0 HE3 LYS A 15 4.784 -14.894 -4.997 1.00 73.31 H new ATOM 0 HZ1 LYS A 15 4.210 -17.009 -3.998 1.00 52.12 H new ATOM 0 HZ2 LYS A 15 4.360 -17.185 -5.680 1.00 52.12 H new ATOM 0 HZ3 LYS A 15 5.595 -17.739 -4.655 1.00 52.12 H new ATOM 198 N TYR A 16 6.964 -14.892 -11.218 1.00 12.04 N ATOM 199 CA TYR A 16 7.746 -14.579 -12.407 1.00 42.34 C ATOM 200 C TYR A 16 8.976 -15.477 -12.503 1.00 75.22 C ATOM 201 O TYR A 16 9.547 -15.877 -11.488 1.00 51.35 O ATOM 202 CB TYR A 16 8.174 -13.110 -12.390 1.00 61.30 C ATOM 203 CG TYR A 16 9.065 -12.725 -13.550 1.00 31.35 C ATOM 204 CD1 TYR A 16 8.558 -12.637 -14.840 1.00 43.24 C ATOM 205 CD2 TYR A 16 10.413 -12.451 -13.355 1.00 31.23 C ATOM 206 CE1 TYR A 16 9.368 -12.286 -15.903 1.00 64.22 C ATOM 207 CE2 TYR A 16 11.230 -12.098 -14.411 1.00 60.41 C ATOM 208 CZ TYR A 16 10.703 -12.017 -15.683 1.00 63.53 C ATOM 209 OH TYR A 16 11.514 -11.668 -16.739 1.00 4.24 O ATOM 0 H TYR A 16 6.829 -14.105 -10.583 1.00 12.04 H new ATOM 0 HA TYR A 16 7.119 -14.758 -13.280 1.00 42.34 H new ATOM 0 HB2 TYR A 16 7.284 -12.481 -12.402 1.00 61.30 H new ATOM 0 HB3 TYR A 16 8.698 -12.904 -11.457 1.00 61.30 H new ATOM 0 HD1 TYR A 16 7.513 -12.846 -15.015 1.00 43.24 H new ATOM 0 HD2 TYR A 16 10.829 -12.515 -12.360 1.00 31.23 H new ATOM 0 HE1 TYR A 16 8.958 -12.223 -16.900 1.00 64.22 H new ATOM 0 HE2 TYR A 16 12.276 -11.887 -14.242 1.00 60.41 H new ATOM 0 HH TYR A 16 12.425 -11.511 -16.414 1.00 4.24 H new ATOM 219 N ASP A 17 9.377 -15.790 -13.730 1.00 60.21 N ATOM 220 CA ASP A 17 10.539 -16.640 -13.961 1.00 25.02 C ATOM 221 C ASP A 17 10.346 -18.011 -13.321 1.00 75.43 C ATOM 222 O ASP A 17 11.225 -18.510 -12.619 1.00 32.50 O ATOM 223 CB ASP A 17 11.801 -15.978 -13.404 1.00 14.40 C ATOM 224 CG ASP A 17 12.396 -14.967 -14.364 1.00 52.33 C ATOM 225 OD1 ASP A 17 11.950 -14.922 -15.530 1.00 31.23 O ATOM 226 OD2 ASP A 17 13.308 -14.221 -13.951 1.00 2.43 O ATOM 0 H ASP A 17 8.915 -15.468 -14.580 1.00 60.21 H new ATOM 0 HA ASP A 17 10.652 -16.773 -15.037 1.00 25.02 H new ATOM 0 HB2 ASP A 17 11.563 -15.484 -12.462 1.00 14.40 H new ATOM 0 HB3 ASP A 17 12.543 -16.745 -13.183 1.00 14.40 H new ATOM 231 N VAL A 18 9.188 -18.616 -13.568 1.00 55.44 N ATOM 232 CA VAL A 18 8.878 -19.929 -13.017 1.00 34.21 C ATOM 233 C VAL A 18 7.933 -20.700 -13.932 1.00 22.50 C ATOM 234 O VAL A 18 7.038 -20.121 -14.546 1.00 32.13 O ATOM 235 CB VAL A 18 8.241 -19.815 -11.619 1.00 61.10 C ATOM 236 CG1 VAL A 18 7.860 -21.190 -11.092 1.00 12.01 C ATOM 237 CG2 VAL A 18 9.188 -19.111 -10.659 1.00 13.41 C ATOM 0 H VAL A 18 8.449 -18.217 -14.147 1.00 55.44 H new ATOM 0 HA VAL A 18 9.822 -20.469 -12.936 1.00 34.21 H new ATOM 0 HB VAL A 18 7.332 -19.219 -11.700 1.00 61.10 H new ATOM 0 HG11 VAL A 18 7.412 -21.089 -10.104 1.00 12.01 H new ATOM 0 HG12 VAL A 18 7.144 -21.654 -11.770 1.00 12.01 H new ATOM 0 HG13 VAL A 18 8.751 -21.814 -11.024 1.00 12.01 H new ATOM 0 HG21 VAL A 18 8.722 -19.039 -9.676 1.00 13.41 H new ATOM 0 HG22 VAL A 18 10.115 -19.679 -10.581 1.00 13.41 H new ATOM 0 HG23 VAL A 18 9.406 -18.110 -11.032 1.00 13.41 H new ATOM 247 N GLU A 19 8.140 -22.011 -14.018 1.00 12.14 N ATOM 248 CA GLU A 19 7.306 -22.862 -14.859 1.00 0.34 C ATOM 249 C GLU A 19 5.872 -22.904 -14.338 1.00 23.23 C ATOM 250 O GLU A 19 5.562 -22.332 -13.292 1.00 42.25 O ATOM 251 CB GLU A 19 7.881 -24.278 -14.918 1.00 71.41 C ATOM 252 CG GLU A 19 8.165 -24.761 -16.331 1.00 21.25 C ATOM 253 CD GLU A 19 7.946 -26.253 -16.492 1.00 55.24 C ATOM 254 OE1 GLU A 19 8.540 -27.027 -15.713 1.00 73.33 O ATOM 255 OE2 GLU A 19 7.180 -26.646 -17.398 1.00 4.34 O ATOM 0 H GLU A 19 8.877 -22.506 -13.516 1.00 12.14 H new ATOM 0 HA GLU A 19 7.297 -22.439 -15.864 1.00 0.34 H new ATOM 0 HB2 GLU A 19 8.804 -24.311 -14.339 1.00 71.41 H new ATOM 0 HB3 GLU A 19 7.182 -24.965 -14.442 1.00 71.41 H new ATOM 0 HG2 GLU A 19 7.523 -24.226 -17.030 1.00 21.25 H new ATOM 0 HG3 GLU A 19 9.194 -24.518 -16.594 1.00 21.25 H new ATOM 262 N CYS A 20 5.002 -23.586 -15.074 1.00 75.12 N ATOM 263 CA CYS A 20 3.600 -23.704 -14.689 1.00 44.21 C ATOM 264 C CYS A 20 2.931 -24.864 -15.420 1.00 52.34 C ATOM 265 O CYS A 20 3.505 -25.444 -16.342 1.00 72.11 O ATOM 266 CB CYS A 20 2.856 -22.401 -14.988 1.00 5.31 C ATOM 267 SG CYS A 20 2.744 -21.999 -16.761 1.00 52.31 S ATOM 0 H CYS A 20 5.243 -24.066 -15.941 1.00 75.12 H new ATOM 0 HA CYS A 20 3.559 -23.901 -13.618 1.00 44.21 H new ATOM 0 HB2 CYS A 20 1.849 -22.468 -14.577 1.00 5.31 H new ATOM 0 HB3 CYS A 20 3.357 -21.582 -14.472 1.00 5.31 H new ATOM 272 N ASP A 21 1.714 -25.195 -15.003 1.00 61.30 N ATOM 273 CA ASP A 21 0.965 -26.285 -15.619 1.00 1.34 C ATOM 274 C ASP A 21 -0.088 -25.744 -16.581 1.00 33.33 C ATOM 275 O ASP A 21 -0.691 -24.699 -16.334 1.00 65.43 O ATOM 276 CB ASP A 21 0.299 -27.145 -14.544 1.00 14.12 C ATOM 277 CG ASP A 21 1.201 -27.380 -13.348 1.00 52.43 C ATOM 278 OD1 ASP A 21 2.151 -28.181 -13.470 1.00 44.31 O ATOM 279 OD2 ASP A 21 0.957 -26.762 -12.291 1.00 50.41 O ATOM 0 H ASP A 21 1.225 -24.725 -14.241 1.00 61.30 H new ATOM 0 HA ASP A 21 1.665 -26.901 -16.184 1.00 1.34 H new ATOM 0 HB2 ASP A 21 -0.619 -26.660 -14.213 1.00 14.12 H new ATOM 0 HB3 ASP A 21 0.015 -28.105 -14.975 1.00 14.12 H new ATOM 284 N SER A 22 -0.304 -26.463 -17.678 1.00 15.31 N ATOM 285 CA SER A 22 -1.281 -26.053 -18.680 1.00 15.22 C ATOM 286 C SER A 22 -0.939 -24.676 -19.242 1.00 23.44 C ATOM 287 O SER A 22 -1.799 -23.982 -19.781 1.00 10.43 O ATOM 288 CB SER A 22 -2.687 -26.034 -18.075 1.00 5.33 C ATOM 289 OG SER A 22 -2.937 -27.213 -17.331 1.00 34.34 O ATOM 0 H SER A 22 0.184 -27.332 -17.895 1.00 15.31 H new ATOM 0 HA SER A 22 -1.253 -26.776 -19.495 1.00 15.22 H new ATOM 0 HB2 SER A 22 -2.797 -25.163 -17.430 1.00 5.33 H new ATOM 0 HB3 SER A 22 -3.427 -25.938 -18.869 1.00 5.33 H new ATOM 0 HG SER A 22 -3.841 -27.176 -16.953 1.00 34.34 H new ATOM 295 N GLY A 23 0.327 -24.289 -19.111 1.00 15.13 N ATOM 296 CA GLY A 23 0.762 -22.998 -19.610 1.00 2.45 C ATOM 297 C GLY A 23 0.010 -21.846 -18.972 1.00 62.12 C ATOM 298 O GLY A 23 -0.033 -20.746 -19.521 1.00 55.15 O ATOM 0 H GLY A 23 1.058 -24.846 -18.669 1.00 15.13 H new ATOM 0 HA2 GLY A 23 1.829 -22.880 -19.422 1.00 2.45 H new ATOM 0 HA3 GLY A 23 0.623 -22.964 -20.691 1.00 2.45 H new ATOM 302 N GLU A 24 -0.585 -22.100 -17.811 1.00 25.23 N ATOM 303 CA GLU A 24 -1.341 -21.076 -17.100 1.00 44.31 C ATOM 304 C GLU A 24 -0.486 -20.420 -16.020 1.00 4.52 C ATOM 305 O GLU A 24 0.102 -21.100 -15.178 1.00 61.15 O ATOM 306 CB GLU A 24 -2.598 -21.681 -16.473 1.00 30.31 C ATOM 307 CG GLU A 24 -3.629 -22.135 -17.493 1.00 0.13 C ATOM 308 CD GLU A 24 -4.582 -21.025 -17.892 1.00 33.23 C ATOM 309 OE1 GLU A 24 -4.467 -19.915 -17.332 1.00 1.15 O ATOM 310 OE2 GLU A 24 -5.443 -21.267 -18.763 1.00 52.32 O ATOM 0 H GLU A 24 -0.558 -23.006 -17.343 1.00 25.23 H new ATOM 0 HA GLU A 24 -1.635 -20.312 -17.820 1.00 44.31 H new ATOM 0 HB2 GLU A 24 -2.312 -22.532 -15.855 1.00 30.31 H new ATOM 0 HB3 GLU A 24 -3.054 -20.945 -15.811 1.00 30.31 H new ATOM 0 HG2 GLU A 24 -3.117 -22.506 -18.381 1.00 0.13 H new ATOM 0 HG3 GLU A 24 -4.199 -22.968 -17.082 1.00 0.13 H new ATOM 317 N CYS A 25 -0.420 -19.093 -16.050 1.00 53.31 N ATOM 318 CA CYS A 25 0.363 -18.343 -15.076 1.00 10.33 C ATOM 319 C CYS A 25 -0.546 -17.638 -14.073 1.00 55.23 C ATOM 320 O CYS A 25 -1.766 -17.604 -14.241 1.00 61.22 O ATOM 321 CB CYS A 25 1.251 -17.318 -15.784 1.00 52.41 C ATOM 322 SG CYS A 25 2.827 -17.996 -16.396 1.00 1.35 S ATOM 0 H CYS A 25 -0.900 -18.515 -16.739 1.00 53.31 H new ATOM 0 HA CYS A 25 0.994 -19.048 -14.535 1.00 10.33 H new ATOM 0 HB2 CYS A 25 0.700 -16.894 -16.623 1.00 52.41 H new ATOM 0 HB3 CYS A 25 1.463 -16.500 -15.096 1.00 52.41 H new ATOM 327 N CYS A 26 0.055 -17.075 -13.031 1.00 23.44 N ATOM 328 CA CYS A 26 -0.698 -16.371 -12.000 1.00 73.24 C ATOM 329 C CYS A 26 -1.560 -15.271 -12.613 1.00 42.30 C ATOM 330 O CYS A 26 -1.477 -14.999 -13.811 1.00 34.44 O ATOM 331 CB CYS A 26 0.253 -15.771 -10.963 1.00 62.32 C ATOM 332 SG CYS A 26 -0.306 -15.967 -9.240 1.00 65.44 S ATOM 0 H CYS A 26 1.063 -17.093 -12.878 1.00 23.44 H new ATOM 0 HA CYS A 26 -1.353 -17.090 -11.508 1.00 73.24 H new ATOM 0 HB2 CYS A 26 1.232 -16.237 -11.071 1.00 62.32 H new ATOM 0 HB3 CYS A 26 0.380 -14.709 -11.174 1.00 62.32 H new ATOM 337 N GLN A 27 -2.385 -14.641 -11.782 1.00 63.25 N ATOM 338 CA GLN A 27 -3.261 -13.571 -12.243 1.00 13.23 C ATOM 339 C GLN A 27 -2.450 -12.384 -12.751 1.00 51.41 C ATOM 340 O GLN A 27 -2.500 -12.044 -13.934 1.00 22.54 O ATOM 341 CB GLN A 27 -4.190 -13.123 -11.113 1.00 55.32 C ATOM 342 CG GLN A 27 -4.879 -14.274 -10.399 1.00 21.43 C ATOM 343 CD GLN A 27 -5.578 -15.220 -11.355 1.00 55.11 C ATOM 344 OE1 GLN A 27 -6.372 -14.796 -12.196 1.00 22.10 O ATOM 345 NE2 GLN A 27 -5.287 -16.510 -11.232 1.00 15.44 N ATOM 0 H GLN A 27 -2.465 -14.853 -10.787 1.00 63.25 H new ATOM 0 HA GLN A 27 -3.861 -13.956 -13.067 1.00 13.23 H new ATOM 0 HB2 GLN A 27 -3.615 -12.549 -10.387 1.00 55.32 H new ATOM 0 HB3 GLN A 27 -4.948 -12.454 -11.521 1.00 55.32 H new ATOM 0 HG2 GLN A 27 -4.142 -14.829 -9.818 1.00 21.43 H new ATOM 0 HG3 GLN A 27 -5.607 -13.875 -9.692 1.00 21.43 H new ATOM 0 HE21 GLN A 27 -4.623 -16.818 -10.521 1.00 15.44 H new ATOM 0 HE22 GLN A 27 -5.727 -17.193 -11.848 1.00 15.44 H new ATOM 354 N LYS A 28 -1.703 -11.754 -11.850 1.00 74.40 N ATOM 355 CA LYS A 28 -0.880 -10.605 -12.206 1.00 41.01 C ATOM 356 C LYS A 28 0.380 -10.551 -11.347 1.00 74.14 C ATOM 357 O LYS A 28 0.508 -11.291 -10.372 1.00 42.33 O ATOM 358 CB LYS A 28 -1.678 -9.309 -12.042 1.00 22.54 C ATOM 359 CG LYS A 28 -2.462 -8.917 -13.282 1.00 13.34 C ATOM 360 CD LYS A 28 -3.537 -7.892 -12.960 1.00 51.11 C ATOM 361 CE LYS A 28 -4.702 -8.522 -12.212 1.00 2.33 C ATOM 362 NZ LYS A 28 -5.779 -8.970 -13.137 1.00 43.25 N ATOM 0 H LYS A 28 -1.651 -12.021 -10.867 1.00 74.40 H new ATOM 0 HA LYS A 28 -0.583 -10.712 -13.249 1.00 41.01 H new ATOM 0 HB2 LYS A 28 -2.368 -9.421 -11.206 1.00 22.54 H new ATOM 0 HB3 LYS A 28 -0.994 -8.501 -11.784 1.00 22.54 H new ATOM 0 HG2 LYS A 28 -1.782 -8.510 -14.030 1.00 13.34 H new ATOM 0 HG3 LYS A 28 -2.922 -9.804 -13.718 1.00 13.34 H new ATOM 0 HD2 LYS A 28 -3.108 -7.090 -12.359 1.00 51.11 H new ATOM 0 HD3 LYS A 28 -3.898 -7.440 -13.884 1.00 51.11 H new ATOM 0 HE2 LYS A 28 -4.344 -9.373 -11.633 1.00 2.33 H new ATOM 0 HE3 LYS A 28 -5.109 -7.802 -11.502 1.00 2.33 H new ATOM 0 HZ1 LYS A 28 -6.554 -9.393 -12.588 1.00 43.25 H new ATOM 0 HZ2 LYS A 28 -6.139 -8.154 -13.672 1.00 43.25 H new ATOM 0 HZ3 LYS A 28 -5.397 -9.676 -13.798 1.00 43.25 H new ATOM 376 N GLN A 29 1.305 -9.671 -11.716 1.00 55.31 N ATOM 377 CA GLN A 29 2.553 -9.521 -10.978 1.00 41.12 C ATOM 378 C GLN A 29 3.049 -8.080 -11.035 1.00 5.11 C ATOM 379 O GLN A 29 2.804 -7.366 -12.007 1.00 53.05 O ATOM 380 CB GLN A 29 3.619 -10.462 -11.541 1.00 60.54 C ATOM 381 CG GLN A 29 4.981 -10.301 -10.886 1.00 31.45 C ATOM 382 CD GLN A 29 5.703 -11.623 -10.707 1.00 53.40 C ATOM 383 OE1 GLN A 29 5.261 -12.657 -11.209 1.00 4.14 O ATOM 384 NE2 GLN A 29 6.820 -11.595 -9.990 1.00 33.05 N ATOM 0 H GLN A 29 1.214 -9.052 -12.521 1.00 55.31 H new ATOM 0 HA GLN A 29 2.363 -9.780 -9.936 1.00 41.12 H new ATOM 0 HB2 GLN A 29 3.285 -11.492 -11.416 1.00 60.54 H new ATOM 0 HB3 GLN A 29 3.717 -10.286 -12.612 1.00 60.54 H new ATOM 0 HG2 GLN A 29 5.595 -9.635 -11.492 1.00 31.45 H new ATOM 0 HG3 GLN A 29 4.858 -9.824 -9.914 1.00 31.45 H new ATOM 0 HE21 GLN A 29 7.149 -10.715 -9.593 1.00 33.05 H new ATOM 0 HE22 GLN A 29 7.349 -12.453 -9.836 1.00 33.05 H new ATOM 393 N TYR A 30 3.748 -7.659 -9.987 1.00 4.42 N ATOM 394 CA TYR A 30 4.277 -6.302 -9.916 1.00 51.41 C ATOM 395 C TYR A 30 5.618 -6.201 -10.637 1.00 55.24 C ATOM 396 O TYR A 30 6.648 -6.634 -10.121 1.00 23.41 O ATOM 397 CB TYR A 30 4.436 -5.869 -8.458 1.00 22.35 C ATOM 398 CG TYR A 30 4.503 -4.370 -8.274 1.00 44.13 C ATOM 399 CD1 TYR A 30 3.557 -3.536 -8.858 1.00 25.10 C ATOM 400 CD2 TYR A 30 5.513 -3.787 -7.519 1.00 1.04 C ATOM 401 CE1 TYR A 30 3.615 -2.166 -8.694 1.00 1.50 C ATOM 402 CE2 TYR A 30 5.578 -2.418 -7.348 1.00 53.30 C ATOM 403 CZ TYR A 30 4.627 -1.611 -7.938 1.00 33.22 C ATOM 404 OH TYR A 30 4.688 -0.247 -7.771 1.00 45.44 O ATOM 0 H TYR A 30 3.962 -8.238 -9.175 1.00 4.42 H new ATOM 0 HA TYR A 30 3.568 -5.638 -10.410 1.00 51.41 H new ATOM 0 HB2 TYR A 30 3.600 -6.260 -7.879 1.00 22.35 H new ATOM 0 HB3 TYR A 30 5.343 -6.317 -8.052 1.00 22.35 H new ATOM 0 HD1 TYR A 30 2.763 -3.967 -9.450 1.00 25.10 H new ATOM 0 HD2 TYR A 30 6.261 -4.415 -7.058 1.00 1.04 H new ATOM 0 HE1 TYR A 30 2.872 -1.532 -9.155 1.00 1.50 H new ATOM 0 HE2 TYR A 30 6.369 -1.982 -6.756 1.00 53.30 H new ATOM 0 HH TYR A 30 5.460 -0.020 -7.211 1.00 45.44 H new ATOM 414 N LEU A 31 5.596 -5.625 -11.834 1.00 72.13 N ATOM 415 CA LEU A 31 6.809 -5.465 -12.629 1.00 31.43 C ATOM 416 C LEU A 31 6.890 -4.063 -13.224 1.00 34.23 C ATOM 417 O LEU A 31 5.898 -3.533 -13.724 1.00 12.20 O ATOM 418 CB LEU A 31 6.852 -6.509 -13.746 1.00 75.11 C ATOM 419 CG LEU A 31 6.947 -7.968 -13.298 1.00 72.15 C ATOM 420 CD1 LEU A 31 6.193 -8.872 -14.261 1.00 74.21 C ATOM 421 CD2 LEU A 31 8.402 -8.399 -13.189 1.00 43.52 C ATOM 0 H LEU A 31 4.752 -5.261 -12.275 1.00 72.13 H new ATOM 0 HA LEU A 31 7.666 -5.610 -11.971 1.00 31.43 H new ATOM 0 HB2 LEU A 31 5.957 -6.395 -14.357 1.00 75.11 H new ATOM 0 HB3 LEU A 31 7.706 -6.291 -14.388 1.00 75.11 H new ATOM 0 HG LEU A 31 6.488 -8.056 -12.313 1.00 72.15 H new ATOM 0 HD11 LEU A 31 6.272 -9.906 -13.926 1.00 74.21 H new ATOM 0 HD12 LEU A 31 5.144 -8.579 -14.289 1.00 74.21 H new ATOM 0 HD13 LEU A 31 6.623 -8.780 -15.259 1.00 74.21 H new ATOM 0 HD21 LEU A 31 8.450 -9.440 -12.869 1.00 43.52 H new ATOM 0 HD22 LEU A 31 8.886 -8.295 -14.160 1.00 43.52 H new ATOM 0 HD23 LEU A 31 8.914 -7.771 -12.460 1.00 43.52 H new ATOM 433 N TRP A 32 8.076 -3.470 -13.167 1.00 64.05 N ATOM 434 CA TRP A 32 8.287 -2.130 -13.703 1.00 11.30 C ATOM 435 C TRP A 32 7.365 -1.122 -13.025 1.00 41.24 C ATOM 436 O TRP A 32 6.896 -0.174 -13.656 1.00 0.13 O ATOM 437 CB TRP A 32 8.051 -2.119 -15.214 1.00 63.33 C ATOM 438 CG TRP A 32 9.225 -2.617 -16.002 1.00 21.51 C ATOM 439 CD1 TRP A 32 10.084 -3.618 -15.648 1.00 22.30 C ATOM 440 CD2 TRP A 32 9.669 -2.136 -17.275 1.00 23.10 C ATOM 441 NE1 TRP A 32 11.036 -3.788 -16.625 1.00 31.25 N ATOM 442 CE2 TRP A 32 10.803 -2.892 -17.634 1.00 12.34 C ATOM 443 CE3 TRP A 32 9.219 -1.142 -18.148 1.00 32.12 C ATOM 444 CZ2 TRP A 32 11.490 -2.682 -18.826 1.00 42.41 C ATOM 445 CZ3 TRP A 32 9.902 -0.935 -19.331 1.00 3.32 C ATOM 446 CH2 TRP A 32 11.027 -1.702 -19.662 1.00 3.23 C ATOM 0 H TRP A 32 8.907 -3.895 -12.755 1.00 64.05 H new ATOM 0 HA TRP A 32 9.319 -1.844 -13.502 1.00 11.30 H new ATOM 0 HB2 TRP A 32 7.181 -2.735 -15.443 1.00 63.33 H new ATOM 0 HB3 TRP A 32 7.815 -1.103 -15.530 1.00 63.33 H new ATOM 0 HD1 TRP A 32 10.024 -4.192 -14.735 1.00 22.30 H new ATOM 0 HE1 TRP A 32 11.793 -4.471 -16.602 1.00 31.25 H new ATOM 0 HE3 TRP A 32 8.352 -0.546 -17.902 1.00 32.12 H new ATOM 0 HZ2 TRP A 32 12.358 -3.271 -19.082 1.00 42.41 H new ATOM 0 HZ3 TRP A 32 9.563 -0.169 -20.012 1.00 3.32 H new ATOM 0 HH2 TRP A 32 11.539 -1.516 -20.595 1.00 3.23 H new ATOM 457 N TYR A 33 7.110 -1.332 -11.739 1.00 34.10 N ATOM 458 CA TYR A 33 6.242 -0.442 -10.977 1.00 34.43 C ATOM 459 C TYR A 33 4.821 -0.460 -11.532 1.00 52.32 C ATOM 460 O TYR A 33 4.127 0.557 -11.528 1.00 51.31 O ATOM 461 CB TYR A 33 6.793 0.984 -10.999 1.00 54.43 C ATOM 462 CG TYR A 33 8.261 1.072 -10.649 1.00 12.12 C ATOM 463 CD1 TYR A 33 8.729 0.629 -9.418 1.00 43.40 C ATOM 464 CD2 TYR A 33 9.180 1.597 -11.549 1.00 53.12 C ATOM 465 CE1 TYR A 33 10.070 0.709 -9.093 1.00 74.55 C ATOM 466 CE2 TYR A 33 10.522 1.679 -11.234 1.00 23.32 C ATOM 467 CZ TYR A 33 10.962 1.234 -10.005 1.00 22.44 C ATOM 468 OH TYR A 33 12.298 1.313 -9.686 1.00 24.23 O ATOM 0 H TYR A 33 7.492 -2.111 -11.202 1.00 34.10 H new ATOM 0 HA TYR A 33 6.214 -0.797 -9.947 1.00 34.43 H new ATOM 0 HB2 TYR A 33 6.639 1.409 -11.991 1.00 54.43 H new ATOM 0 HB3 TYR A 33 6.224 1.595 -10.298 1.00 54.43 H new ATOM 0 HD1 TYR A 33 8.033 0.215 -8.703 1.00 43.40 H new ATOM 0 HD2 TYR A 33 8.839 1.947 -12.512 1.00 53.12 H new ATOM 0 HE1 TYR A 33 10.417 0.363 -8.131 1.00 74.55 H new ATOM 0 HE2 TYR A 33 11.223 2.089 -11.946 1.00 23.32 H new ATOM 0 HH TYR A 33 12.791 1.705 -10.437 1.00 24.23 H new ATOM 478 N LYS A 34 4.394 -1.624 -12.010 1.00 14.32 N ATOM 479 CA LYS A 34 3.055 -1.778 -12.568 1.00 3.42 C ATOM 480 C LYS A 34 2.629 -3.242 -12.562 1.00 54.04 C ATOM 481 O LYS A 34 3.458 -4.140 -12.705 1.00 23.23 O ATOM 482 CB LYS A 34 3.009 -1.227 -13.995 1.00 20.11 C ATOM 483 CG LYS A 34 1.695 -0.549 -14.343 1.00 3.10 C ATOM 484 CD LYS A 34 1.671 0.895 -13.872 1.00 3.43 C ATOM 485 CE LYS A 34 1.074 1.017 -12.478 1.00 50.21 C ATOM 486 NZ LYS A 34 0.404 2.332 -12.275 1.00 22.54 N ATOM 0 H LYS A 34 4.956 -2.475 -12.022 1.00 14.32 H new ATOM 0 HA LYS A 34 2.361 -1.214 -11.945 1.00 3.42 H new ATOM 0 HB2 LYS A 34 3.822 -0.513 -14.126 1.00 20.11 H new ATOM 0 HB3 LYS A 34 3.184 -2.043 -14.696 1.00 20.11 H new ATOM 0 HG2 LYS A 34 1.541 -0.583 -15.422 1.00 3.10 H new ATOM 0 HG3 LYS A 34 0.870 -1.096 -13.886 1.00 3.10 H new ATOM 0 HD2 LYS A 34 2.685 1.295 -13.871 1.00 3.43 H new ATOM 0 HD3 LYS A 34 1.091 1.497 -14.571 1.00 3.43 H new ATOM 0 HE2 LYS A 34 0.354 0.214 -12.320 1.00 50.21 H new ATOM 0 HE3 LYS A 34 1.860 0.891 -11.734 1.00 50.21 H new ATOM 0 HZ1 LYS A 34 0.010 2.376 -11.313 1.00 22.54 H new ATOM 0 HZ2 LYS A 34 1.097 3.098 -12.401 1.00 22.54 H new ATOM 0 HZ3 LYS A 34 -0.363 2.442 -12.969 1.00 22.54 H new ATOM 500 N TRP A 35 1.331 -3.475 -12.399 1.00 4.41 N ATOM 501 CA TRP A 35 0.795 -4.831 -12.377 1.00 2.22 C ATOM 502 C TRP A 35 0.575 -5.352 -13.792 1.00 72.25 C ATOM 503 O TRP A 35 -0.331 -4.903 -14.495 1.00 45.43 O ATOM 504 CB TRP A 35 -0.519 -4.869 -11.596 1.00 13.14 C ATOM 505 CG TRP A 35 -0.344 -4.629 -10.127 1.00 13.05 C ATOM 506 CD1 TRP A 35 -0.608 -3.474 -9.448 1.00 14.24 C ATOM 507 CD2 TRP A 35 0.135 -5.566 -9.156 1.00 62.33 C ATOM 508 NE1 TRP A 35 -0.322 -3.637 -8.114 1.00 2.54 N ATOM 509 CE2 TRP A 35 0.135 -4.912 -7.909 1.00 41.40 C ATOM 510 CE3 TRP A 35 0.563 -6.895 -9.219 1.00 74.22 C ATOM 511 CZ2 TRP A 35 0.547 -5.542 -6.738 1.00 10.22 C ATOM 512 CZ3 TRP A 35 0.971 -7.519 -8.056 1.00 24.20 C ATOM 513 CH2 TRP A 35 0.961 -6.843 -6.829 1.00 34.13 C ATOM 0 H TRP A 35 0.631 -2.743 -12.280 1.00 4.41 H new ATOM 0 HA TRP A 35 1.522 -5.475 -11.882 1.00 2.22 H new ATOM 0 HB2 TRP A 35 -1.196 -4.117 -12.002 1.00 13.14 H new ATOM 0 HB3 TRP A 35 -0.994 -5.839 -11.744 1.00 13.14 H new ATOM 0 HD1 TRP A 35 -0.986 -2.566 -9.894 1.00 14.24 H new ATOM 0 HE1 TRP A 35 -0.432 -2.924 -7.393 1.00 2.54 H new ATOM 0 HE3 TRP A 35 0.575 -7.425 -10.160 1.00 74.22 H new ATOM 0 HZ2 TRP A 35 0.540 -5.022 -5.791 1.00 10.22 H new ATOM 0 HZ3 TRP A 35 1.303 -8.546 -8.093 1.00 24.20 H new ATOM 0 HH2 TRP A 35 1.286 -7.359 -5.938 1.00 34.13 H new ATOM 524 N ARG A 36 1.407 -6.303 -14.205 1.00 3.51 N ATOM 525 CA ARG A 36 1.303 -6.884 -15.538 1.00 10.12 C ATOM 526 C ARG A 36 0.971 -8.371 -15.458 1.00 25.23 C ATOM 527 O ARG A 36 1.276 -9.048 -14.476 1.00 25.42 O ATOM 528 CB ARG A 36 2.609 -6.682 -16.309 1.00 33.31 C ATOM 529 CG ARG A 36 3.223 -5.305 -16.117 1.00 60.40 C ATOM 530 CD ARG A 36 4.443 -5.111 -17.004 1.00 21.23 C ATOM 531 NE ARG A 36 4.931 -3.735 -16.969 1.00 64.22 N ATOM 532 CZ ARG A 36 4.403 -2.750 -17.686 1.00 51.31 C ATOM 533 NH1 ARG A 36 3.375 -2.987 -18.489 1.00 14.13 N ATOM 534 NH2 ARG A 36 4.903 -1.524 -17.600 1.00 52.55 N ATOM 0 H ARG A 36 2.161 -6.687 -13.635 1.00 3.51 H new ATOM 0 HA ARG A 36 0.496 -6.377 -16.066 1.00 10.12 H new ATOM 0 HB2 ARG A 36 3.328 -7.438 -15.994 1.00 33.31 H new ATOM 0 HB3 ARG A 36 2.423 -6.843 -17.371 1.00 33.31 H new ATOM 0 HG2 ARG A 36 2.481 -4.540 -16.344 1.00 60.40 H new ATOM 0 HG3 ARG A 36 3.506 -5.174 -15.073 1.00 60.40 H new ATOM 0 HD2 ARG A 36 5.236 -5.785 -16.682 1.00 21.23 H new ATOM 0 HD3 ARG A 36 4.192 -5.381 -18.030 1.00 21.23 H new ATOM 0 HE ARG A 36 5.721 -3.519 -16.361 1.00 64.22 H new ATOM 0 HH11 ARG A 36 2.988 -3.928 -18.557 1.00 14.13 H new ATOM 0 HH12 ARG A 36 2.972 -2.228 -19.038 1.00 14.13 H new ATOM 0 HH21 ARG A 36 5.693 -1.338 -16.983 1.00 52.55 H new ATOM 0 HH22 ARG A 36 4.497 -0.768 -18.151 1.00 52.55 H new ATOM 548 N PRO A 37 0.331 -8.893 -16.515 1.00 3.23 N ATOM 549 CA PRO A 37 -0.056 -10.305 -16.588 1.00 43.22 C ATOM 550 C PRO A 37 1.148 -11.229 -16.738 1.00 1.35 C ATOM 551 O PRO A 37 2.283 -10.770 -16.873 1.00 40.42 O ATOM 552 CB PRO A 37 -0.936 -10.367 -17.839 1.00 42.30 C ATOM 553 CG PRO A 37 -0.480 -9.224 -18.680 1.00 35.24 C ATOM 554 CD PRO A 37 -0.064 -8.144 -17.720 1.00 24.32 C ATOM 0 HA PRO A 37 -0.558 -10.637 -15.680 1.00 43.22 H new ATOM 0 HB2 PRO A 37 -0.815 -11.316 -18.361 1.00 42.30 H new ATOM 0 HB3 PRO A 37 -1.992 -10.275 -17.585 1.00 42.30 H new ATOM 0 HG2 PRO A 37 0.351 -9.518 -19.321 1.00 35.24 H new ATOM 0 HG3 PRO A 37 -1.280 -8.878 -19.335 1.00 35.24 H new ATOM 0 HD2 PRO A 37 0.762 -7.552 -18.114 1.00 24.32 H new ATOM 0 HD3 PRO A 37 -0.881 -7.453 -17.514 1.00 24.32 H new ATOM 562 N LEU A 38 0.894 -12.532 -16.712 1.00 60.43 N ATOM 563 CA LEU A 38 1.958 -13.522 -16.846 1.00 14.14 C ATOM 564 C LEU A 38 1.525 -14.667 -17.755 1.00 70.14 C ATOM 565 O LEU A 38 0.341 -14.992 -17.841 1.00 34.15 O ATOM 566 CB LEU A 38 2.349 -14.067 -15.471 1.00 71.30 C ATOM 567 CG LEU A 38 3.017 -13.074 -14.520 1.00 14.42 C ATOM 568 CD1 LEU A 38 3.313 -13.732 -13.181 1.00 73.24 C ATOM 569 CD2 LEU A 38 4.292 -12.519 -15.137 1.00 62.12 C ATOM 0 H LEU A 38 -0.039 -12.928 -16.599 1.00 60.43 H new ATOM 0 HA LEU A 38 2.822 -13.033 -17.296 1.00 14.14 H new ATOM 0 HB2 LEU A 38 1.452 -14.455 -14.988 1.00 71.30 H new ATOM 0 HB3 LEU A 38 3.024 -14.911 -15.615 1.00 71.30 H new ATOM 0 HG LEU A 38 2.329 -12.246 -14.350 1.00 14.42 H new ATOM 0 HD11 LEU A 38 3.788 -13.009 -12.518 1.00 73.24 H new ATOM 0 HD12 LEU A 38 2.382 -14.079 -12.732 1.00 73.24 H new ATOM 0 HD13 LEU A 38 3.981 -14.580 -13.332 1.00 73.24 H new ATOM 0 HD21 LEU A 38 4.754 -11.814 -14.446 1.00 62.12 H new ATOM 0 HD22 LEU A 38 4.985 -13.336 -15.338 1.00 62.12 H new ATOM 0 HD23 LEU A 38 4.053 -12.009 -16.070 1.00 62.12 H new ATOM 581 N ASP A 39 2.493 -15.276 -18.432 1.00 34.33 N ATOM 582 CA ASP A 39 2.212 -16.388 -19.333 1.00 45.11 C ATOM 583 C ASP A 39 3.457 -17.244 -19.543 1.00 64.12 C ATOM 584 O ASP A 39 4.575 -16.730 -19.603 1.00 12.02 O ATOM 585 CB ASP A 39 1.704 -15.866 -20.678 1.00 21.30 C ATOM 586 CG ASP A 39 1.424 -16.983 -21.664 1.00 24.41 C ATOM 587 OD1 ASP A 39 0.439 -17.723 -21.459 1.00 62.30 O ATOM 588 OD2 ASP A 39 2.190 -17.117 -22.641 1.00 22.40 O ATOM 0 H ASP A 39 3.478 -15.019 -18.374 1.00 34.33 H new ATOM 0 HA ASP A 39 1.439 -17.007 -18.877 1.00 45.11 H new ATOM 0 HB2 ASP A 39 0.793 -15.288 -20.520 1.00 21.30 H new ATOM 0 HB3 ASP A 39 2.443 -15.187 -21.103 1.00 21.30 H new ATOM 593 N CYS A 40 3.257 -18.553 -19.654 1.00 23.13 N ATOM 594 CA CYS A 40 4.363 -19.482 -19.855 1.00 52.14 C ATOM 595 C CYS A 40 5.066 -19.211 -21.182 1.00 53.15 C ATOM 596 O CYS A 40 4.670 -19.734 -22.224 1.00 64.33 O ATOM 597 CB CYS A 40 3.857 -20.925 -19.819 1.00 73.32 C ATOM 598 SG CYS A 40 4.074 -21.749 -18.209 1.00 70.20 S ATOM 0 H CYS A 40 2.339 -18.995 -19.608 1.00 23.13 H new ATOM 0 HA CYS A 40 5.080 -19.335 -19.047 1.00 52.14 H new ATOM 0 HB2 CYS A 40 2.799 -20.934 -20.080 1.00 73.32 H new ATOM 0 HB3 CYS A 40 4.379 -21.501 -20.583 1.00 73.32 H new ATOM 603 N ARG A 41 6.110 -18.390 -21.136 1.00 12.02 N ATOM 604 CA ARG A 41 6.867 -18.048 -22.334 1.00 24.53 C ATOM 605 C ARG A 41 8.212 -18.771 -22.351 1.00 54.51 C ATOM 606 O ARG A 41 8.847 -18.948 -21.311 1.00 74.11 O ATOM 607 CB ARG A 41 7.087 -16.537 -22.410 1.00 45.40 C ATOM 608 CG ARG A 41 8.088 -16.120 -23.475 1.00 42.24 C ATOM 609 CD ARG A 41 7.589 -16.457 -24.871 1.00 73.45 C ATOM 610 NE ARG A 41 7.748 -15.338 -25.795 1.00 52.34 N ATOM 611 CZ ARG A 41 7.040 -14.216 -25.720 1.00 21.14 C ATOM 612 NH1 ARG A 41 6.130 -14.066 -24.767 1.00 51.33 N ATOM 613 NH2 ARG A 41 7.243 -13.242 -26.597 1.00 54.24 N ATOM 0 H ARG A 41 6.451 -17.949 -20.282 1.00 12.02 H new ATOM 0 HA ARG A 41 6.290 -18.368 -23.202 1.00 24.53 H new ATOM 0 HB2 ARG A 41 6.133 -16.049 -22.609 1.00 45.40 H new ATOM 0 HB3 ARG A 41 7.431 -16.179 -21.440 1.00 45.40 H new ATOM 0 HG2 ARG A 41 8.273 -15.048 -23.402 1.00 42.24 H new ATOM 0 HG3 ARG A 41 9.040 -16.620 -23.297 1.00 42.24 H new ATOM 0 HD2 ARG A 41 8.133 -17.321 -25.252 1.00 73.45 H new ATOM 0 HD3 ARG A 41 6.537 -16.739 -24.821 1.00 73.45 H new ATOM 0 HE ARG A 41 8.441 -15.422 -26.539 1.00 52.34 H new ATOM 0 HH11 ARG A 41 5.973 -14.813 -24.090 1.00 51.33 H new ATOM 0 HH12 ARG A 41 5.588 -13.204 -24.711 1.00 51.33 H new ATOM 0 HH21 ARG A 41 7.943 -13.354 -27.330 1.00 54.24 H new ATOM 0 HH22 ARG A 41 6.699 -12.381 -26.538 1.00 54.24 H new ATOM 627 N CYS A 42 8.639 -19.185 -23.539 1.00 22.32 N ATOM 628 CA CYS A 42 9.907 -19.889 -23.693 1.00 13.11 C ATOM 629 C CYS A 42 10.899 -19.052 -24.495 1.00 62.22 C ATOM 630 O CYS A 42 10.650 -18.715 -25.653 1.00 63.05 O ATOM 631 CB CYS A 42 9.685 -21.237 -24.382 1.00 3.13 C ATOM 632 SG CYS A 42 8.317 -22.214 -23.681 1.00 53.01 S ATOM 0 H CYS A 42 8.126 -19.045 -24.409 1.00 22.32 H new ATOM 0 HA CYS A 42 10.323 -20.060 -22.700 1.00 13.11 H new ATOM 0 HB2 CYS A 42 9.489 -21.064 -25.440 1.00 3.13 H new ATOM 0 HB3 CYS A 42 10.603 -21.821 -24.319 1.00 3.13 H new ATOM 758 N LYS A 51 14.143 -22.815 -21.898 1.00 23.51 N ATOM 759 CA LYS A 51 13.232 -23.117 -20.800 1.00 63.42 C ATOM 760 C LYS A 51 11.989 -22.236 -20.867 1.00 2.14 C ATOM 761 O LYS A 51 12.040 -21.110 -21.364 1.00 34.51 O ATOM 762 CB LYS A 51 13.938 -22.922 -19.456 1.00 52.03 C ATOM 763 CG LYS A 51 14.135 -21.464 -19.079 1.00 41.12 C ATOM 764 CD LYS A 51 15.077 -21.316 -17.896 1.00 64.44 C ATOM 765 CE LYS A 51 14.314 -21.220 -16.584 1.00 42.13 C ATOM 766 NZ LYS A 51 13.954 -19.813 -16.254 1.00 72.24 N ATOM 0 HA LYS A 51 12.923 -24.158 -20.893 1.00 63.42 H new ATOM 0 HB2 LYS A 51 13.359 -23.415 -18.676 1.00 52.03 H new ATOM 0 HB3 LYS A 51 14.910 -23.414 -19.491 1.00 52.03 H new ATOM 0 HG2 LYS A 51 14.534 -20.917 -19.933 1.00 41.12 H new ATOM 0 HG3 LYS A 51 13.171 -21.017 -18.836 1.00 41.12 H new ATOM 0 HD2 LYS A 51 15.756 -22.168 -17.862 1.00 64.44 H new ATOM 0 HD3 LYS A 51 15.690 -20.425 -18.027 1.00 64.44 H new ATOM 0 HE2 LYS A 51 13.407 -21.822 -16.646 1.00 42.13 H new ATOM 0 HE3 LYS A 51 14.920 -21.638 -15.780 1.00 42.13 H new ATOM 0 HZ1 LYS A 51 13.589 -19.767 -15.281 1.00 72.24 H new ATOM 0 HZ2 LYS A 51 14.798 -19.210 -16.336 1.00 72.24 H new ATOM 0 HZ3 LYS A 51 13.224 -19.478 -16.914 1.00 72.24 H new ATOM 780 N CYS A 52 10.875 -22.754 -20.361 1.00 54.43 N ATOM 781 CA CYS A 52 9.618 -22.014 -20.362 1.00 44.21 C ATOM 782 C CYS A 52 9.292 -21.495 -18.965 1.00 34.45 C ATOM 783 O CYS A 52 9.251 -22.260 -18.001 1.00 1.05 O ATOM 784 CB CYS A 52 8.480 -22.902 -20.868 1.00 12.32 C ATOM 785 SG CYS A 52 8.816 -23.701 -22.470 1.00 33.11 S ATOM 0 H CYS A 52 10.817 -23.683 -19.945 1.00 54.43 H new ATOM 0 HA CYS A 52 9.728 -21.160 -21.031 1.00 44.21 H new ATOM 0 HB2 CYS A 52 8.277 -23.673 -20.125 1.00 12.32 H new ATOM 0 HB3 CYS A 52 7.576 -22.300 -20.957 1.00 12.32 H new ATOM 790 N VAL A 53 9.059 -20.191 -18.863 1.00 13.42 N ATOM 791 CA VAL A 53 8.734 -19.569 -17.584 1.00 70.34 C ATOM 792 C VAL A 53 7.735 -18.432 -17.764 1.00 50.23 C ATOM 793 O VAL A 53 7.576 -17.898 -18.862 1.00 43.15 O ATOM 794 CB VAL A 53 9.995 -19.025 -16.888 1.00 45.35 C ATOM 795 CG1 VAL A 53 10.878 -20.168 -16.412 1.00 21.13 C ATOM 796 CG2 VAL A 53 10.763 -18.102 -17.823 1.00 52.02 C ATOM 0 H VAL A 53 9.089 -19.544 -19.651 1.00 13.42 H new ATOM 0 HA VAL A 53 8.289 -20.344 -16.959 1.00 70.34 H new ATOM 0 HB VAL A 53 9.687 -18.448 -16.016 1.00 45.35 H new ATOM 0 HG11 VAL A 53 11.764 -19.764 -15.923 1.00 21.13 H new ATOM 0 HG12 VAL A 53 10.324 -20.786 -15.706 1.00 21.13 H new ATOM 0 HG13 VAL A 53 11.180 -20.774 -17.266 1.00 21.13 H new ATOM 0 HG21 VAL A 53 11.651 -17.727 -17.315 1.00 52.02 H new ATOM 0 HG22 VAL A 53 11.061 -18.653 -18.715 1.00 52.02 H new ATOM 0 HG23 VAL A 53 10.128 -17.264 -18.110 1.00 52.02 H new ATOM 806 N CYS A 54 7.063 -18.065 -16.678 1.00 41.42 N ATOM 807 CA CYS A 54 6.079 -16.990 -16.714 1.00 54.04 C ATOM 808 C CYS A 54 6.747 -15.649 -17.005 1.00 61.41 C ATOM 809 O CYS A 54 7.465 -15.107 -16.165 1.00 13.23 O ATOM 810 CB CYS A 54 5.322 -16.918 -15.386 1.00 44.13 C ATOM 811 SG CYS A 54 4.262 -18.362 -15.055 1.00 51.42 S ATOM 0 H CYS A 54 7.182 -18.497 -15.762 1.00 41.42 H new ATOM 0 HA CYS A 54 5.373 -17.205 -17.516 1.00 54.04 H new ATOM 0 HB2 CYS A 54 6.042 -16.816 -14.574 1.00 44.13 H new ATOM 0 HB3 CYS A 54 4.705 -16.019 -15.380 1.00 44.13 H new ATOM 816 N ARG A 55 6.506 -15.121 -18.201 1.00 31.25 N ATOM 817 CA ARG A 55 7.085 -13.845 -18.603 1.00 12.02 C ATOM 818 C ARG A 55 6.000 -12.786 -18.776 1.00 33.22 C ATOM 819 O ARG A 55 4.862 -13.101 -19.125 1.00 13.43 O ATOM 820 CB ARG A 55 7.869 -14.005 -19.907 1.00 11.24 C ATOM 821 CG ARG A 55 9.039 -14.969 -19.799 1.00 73.34 C ATOM 822 CD ARG A 55 10.170 -14.383 -18.969 1.00 50.04 C ATOM 823 NE ARG A 55 11.067 -13.556 -19.773 1.00 34.13 N ATOM 824 CZ ARG A 55 12.310 -13.258 -19.414 1.00 2.24 C ATOM 825 NH1 ARG A 55 12.802 -13.717 -18.271 1.00 40.30 N ATOM 826 NH2 ARG A 55 13.065 -12.499 -20.198 1.00 71.44 N ATOM 0 H ARG A 55 5.914 -15.557 -18.908 1.00 31.25 H new ATOM 0 HA ARG A 55 7.765 -13.519 -17.816 1.00 12.02 H new ATOM 0 HB2 ARG A 55 7.193 -14.354 -20.687 1.00 11.24 H new ATOM 0 HB3 ARG A 55 8.241 -13.029 -20.220 1.00 11.24 H new ATOM 0 HG2 ARG A 55 8.702 -15.903 -19.349 1.00 73.34 H new ATOM 0 HG3 ARG A 55 9.406 -15.211 -20.797 1.00 73.34 H new ATOM 0 HD2 ARG A 55 9.753 -13.784 -18.159 1.00 50.04 H new ATOM 0 HD3 ARG A 55 10.738 -15.191 -18.508 1.00 50.04 H new ATOM 0 HE ARG A 55 10.719 -13.188 -20.658 1.00 34.13 H new ATOM 0 HH11 ARG A 55 12.225 -14.301 -17.665 1.00 40.30 H new ATOM 0 HH12 ARG A 55 13.757 -13.486 -17.998 1.00 40.30 H new ATOM 0 HH21 ARG A 55 12.691 -12.144 -21.078 1.00 71.44 H new ATOM 0 HH22 ARG A 55 14.020 -12.271 -19.921 1.00 71.44 H new ATOM 840 N ASP A 56 6.360 -11.532 -18.529 1.00 0.30 N ATOM 841 CA ASP A 56 5.418 -10.426 -18.658 1.00 33.13 C ATOM 842 C ASP A 56 5.173 -10.088 -20.125 1.00 65.31 C ATOM 843 O ASP A 56 6.108 -9.787 -20.868 1.00 0.24 O ATOM 844 CB ASP A 56 5.940 -9.194 -17.918 1.00 5.30 C ATOM 845 CG ASP A 56 7.246 -8.682 -18.495 1.00 72.42 C ATOM 846 OD1 ASP A 56 8.307 -9.242 -18.148 1.00 52.25 O ATOM 847 OD2 ASP A 56 7.206 -7.722 -19.293 1.00 64.10 O ATOM 0 H ASP A 56 7.298 -11.255 -18.238 1.00 0.30 H new ATOM 0 HA ASP A 56 4.472 -10.734 -18.212 1.00 33.13 H new ATOM 0 HB2 ASP A 56 5.192 -8.403 -17.963 1.00 5.30 H new ATOM 0 HB3 ASP A 56 6.082 -9.439 -16.866 1.00 5.30 H new ATOM 852 N VAL A 57 3.911 -10.142 -20.537 1.00 72.03 N ATOM 853 CA VAL A 57 3.543 -9.842 -21.916 1.00 2.01 C ATOM 854 C VAL A 57 2.816 -8.505 -22.012 1.00 62.44 C ATOM 855 O VAL A 57 1.822 -8.378 -22.726 1.00 73.14 O ATOM 856 CB VAL A 57 2.648 -10.945 -22.511 1.00 32.12 C ATOM 857 CG1 VAL A 57 3.416 -12.253 -22.626 1.00 3.31 C ATOM 858 CG2 VAL A 57 1.395 -11.126 -21.668 1.00 13.04 C ATOM 0 H VAL A 57 3.126 -10.391 -19.936 1.00 72.03 H new ATOM 0 HA VAL A 57 4.470 -9.790 -22.487 1.00 2.01 H new ATOM 0 HB VAL A 57 2.344 -10.641 -23.513 1.00 32.12 H new ATOM 0 HG11 VAL A 57 2.767 -13.020 -23.048 1.00 3.31 H new ATOM 0 HG12 VAL A 57 4.280 -12.112 -23.275 1.00 3.31 H new ATOM 0 HG13 VAL A 57 3.752 -12.566 -21.637 1.00 3.31 H new ATOM 0 HG21 VAL A 57 0.774 -11.909 -22.103 1.00 13.04 H new ATOM 0 HG22 VAL A 57 1.677 -11.408 -20.653 1.00 13.04 H new ATOM 0 HG23 VAL A 57 0.835 -10.191 -21.643 1.00 13.04 H new