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+ -154:sc=-0.00412 (180deg=-0.796) 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 -61:sc= 0.355 USER MOD Single : A 27 GLN : amide:sc=-0.00339 X(o=-0.0034,f=-0.0034) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -4.6! C(o=-4.6!,f=-15!) 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 2.494 -2.028 -3.474 1.00 1.01 N ATOM 13 CA ALA A 2 3.099 -3.353 -3.425 1.00 64.13 C ATOM 14 C ALA A 2 4.621 -3.264 -3.483 1.00 74.23 C ATOM 15 O ALA A 2 5.179 -2.245 -3.891 1.00 75.44 O ATOM 16 CB ALA A 2 2.575 -4.215 -4.565 1.00 3.24 C ATOM 0 HA ALA A 2 2.824 -3.816 -2.477 1.00 64.13 H new ATOM 0 HB1 ALA A 2 3.035 -5.202 -4.516 1.00 3.24 H new ATOM 0 HB2 ALA A 2 1.493 -4.315 -4.478 1.00 3.24 H new ATOM 0 HB3 ALA A 2 2.821 -3.747 -5.518 1.00 3.24 H new ATOM 22 N LYS A 3 5.287 -4.337 -3.072 1.00 24.33 N ATOM 23 CA LYS A 3 6.745 -4.382 -3.077 1.00 12.32 C ATOM 24 C LYS A 3 7.260 -5.204 -4.254 1.00 31.13 C ATOM 25 O LYS A 3 6.479 -5.794 -5.000 1.00 54.12 O ATOM 26 CB LYS A 3 7.262 -4.972 -1.763 1.00 62.01 C ATOM 27 CG LYS A 3 7.479 -3.936 -0.674 1.00 54.41 C ATOM 28 CD LYS A 3 8.543 -4.380 0.315 1.00 32.12 C ATOM 29 CE LYS A 3 9.942 -4.071 -0.195 1.00 70.31 C ATOM 30 NZ LYS A 3 10.992 -4.716 0.641 1.00 61.32 N ATOM 0 H LYS A 3 4.840 -5.188 -2.731 1.00 24.33 H new ATOM 0 HA LYS A 3 7.115 -3.362 -3.180 1.00 12.32 H new ATOM 0 HB2 LYS A 3 6.553 -5.719 -1.406 1.00 62.01 H new ATOM 0 HB3 LYS A 3 8.202 -5.490 -1.952 1.00 62.01 H new ATOM 0 HG2 LYS A 3 7.774 -2.989 -1.126 1.00 54.41 H new ATOM 0 HG3 LYS A 3 6.542 -3.760 -0.146 1.00 54.41 H new ATOM 0 HD2 LYS A 3 8.384 -3.880 1.270 1.00 32.12 H new ATOM 0 HD3 LYS A 3 8.449 -5.451 0.496 1.00 32.12 H new ATOM 0 HE2 LYS A 3 10.037 -4.414 -1.225 1.00 70.31 H new ATOM 0 HE3 LYS A 3 10.096 -2.992 -0.202 1.00 70.31 H new ATOM 0 HZ1 LYS A 3 11.931 -4.481 0.261 1.00 61.32 H new ATOM 0 HZ2 LYS A 3 10.918 -4.370 1.619 1.00 61.32 H new ATOM 0 HZ3 LYS A 3 10.861 -5.748 0.628 1.00 61.32 H new ATOM 44 N ASP A 4 8.578 -5.240 -4.412 1.00 43.23 N ATOM 45 CA ASP A 4 9.198 -5.992 -5.497 1.00 32.50 C ATOM 46 C ASP A 4 8.991 -7.492 -5.306 1.00 13.35 C ATOM 47 O ASP A 4 9.420 -8.065 -4.305 1.00 73.23 O ATOM 48 CB ASP A 4 10.692 -5.678 -5.576 1.00 44.52 C ATOM 49 CG ASP A 4 10.963 -4.200 -5.783 1.00 74.21 C ATOM 50 OD1 ASP A 4 10.921 -3.746 -6.946 1.00 35.10 O ATOM 51 OD2 ASP A 4 11.215 -3.498 -4.782 1.00 41.22 O ATOM 0 H ASP A 4 9.238 -4.757 -3.803 1.00 43.23 H new ATOM 0 HA ASP A 4 8.722 -5.693 -6.431 1.00 32.50 H new ATOM 0 HB2 ASP A 4 11.179 -6.009 -4.659 1.00 44.52 H new ATOM 0 HB3 ASP A 4 11.137 -6.244 -6.395 1.00 44.52 H new ATOM 56 N GLY A 5 8.329 -8.121 -6.272 1.00 13.11 N ATOM 57 CA GLY A 5 8.075 -9.547 -6.190 1.00 70.41 C ATOM 58 C GLY A 5 6.660 -9.860 -5.746 1.00 73.14 C ATOM 59 O GLY A 5 6.374 -10.970 -5.298 1.00 34.25 O ATOM 0 H GLY A 5 7.964 -7.668 -7.110 1.00 13.11 H new ATOM 0 HA2 GLY A 5 8.256 -10.002 -7.164 1.00 70.41 H new ATOM 0 HA3 GLY A 5 8.780 -9.999 -5.492 1.00 70.41 H new ATOM 63 N ASP A 6 5.772 -8.879 -5.870 1.00 64.22 N ATOM 64 CA ASP A 6 4.379 -9.055 -5.478 1.00 11.22 C ATOM 65 C ASP A 6 3.556 -9.618 -6.632 1.00 60.03 C ATOM 66 O ASP A 6 3.782 -9.278 -7.794 1.00 10.44 O ATOM 67 CB ASP A 6 3.786 -7.723 -5.014 1.00 73.44 C ATOM 68 CG ASP A 6 2.802 -7.894 -3.873 1.00 44.41 C ATOM 69 OD1 ASP A 6 1.954 -8.806 -3.953 1.00 13.10 O ATOM 70 OD2 ASP A 6 2.881 -7.114 -2.900 1.00 51.15 O ATOM 0 H ASP A 6 5.993 -7.954 -6.239 1.00 64.22 H new ATOM 0 HA ASP A 6 4.347 -9.766 -4.652 1.00 11.22 H new ATOM 0 HB2 ASP A 6 4.592 -7.060 -4.699 1.00 73.44 H new ATOM 0 HB3 ASP A 6 3.285 -7.240 -5.853 1.00 73.44 H new ATOM 75 N VAL A 7 2.601 -10.483 -6.305 1.00 50.21 N ATOM 76 CA VAL A 7 1.744 -11.094 -7.314 1.00 42.33 C ATOM 77 C VAL A 7 0.303 -11.190 -6.826 1.00 61.43 C ATOM 78 O VAL A 7 0.030 -11.042 -5.636 1.00 31.33 O ATOM 79 CB VAL A 7 2.241 -12.501 -7.695 1.00 42.13 C ATOM 80 CG1 VAL A 7 3.628 -12.428 -8.315 1.00 43.33 C ATOM 81 CG2 VAL A 7 2.240 -13.414 -6.478 1.00 55.44 C ATOM 0 H VAL A 7 2.401 -10.776 -5.349 1.00 50.21 H new ATOM 0 HA VAL A 7 1.784 -10.452 -8.194 1.00 42.33 H new ATOM 0 HB VAL A 7 1.560 -12.920 -8.436 1.00 42.13 H new ATOM 0 HG11 VAL A 7 3.962 -13.432 -8.578 1.00 43.33 H new ATOM 0 HG12 VAL A 7 3.593 -11.811 -9.213 1.00 43.33 H new ATOM 0 HG13 VAL A 7 4.324 -11.989 -7.600 1.00 43.33 H new ATOM 0 HG21 VAL A 7 2.594 -14.404 -6.766 1.00 55.44 H new ATOM 0 HG22 VAL A 7 2.898 -13.001 -5.713 1.00 55.44 H new ATOM 0 HG23 VAL A 7 1.227 -13.492 -6.082 1.00 55.44 H new ATOM 91 N GLU A 8 -0.615 -11.440 -7.755 1.00 21.53 N ATOM 92 CA GLU A 8 -2.029 -11.557 -7.418 1.00 41.21 C ATOM 93 C GLU A 8 -2.527 -12.981 -7.646 1.00 21.24 C ATOM 94 O GLU A 8 -2.164 -13.628 -8.627 1.00 24.21 O ATOM 95 CB GLU A 8 -2.857 -10.576 -8.251 1.00 63.13 C ATOM 96 CG GLU A 8 -4.356 -10.719 -8.048 1.00 63.33 C ATOM 97 CD GLU A 8 -4.785 -10.406 -6.628 1.00 43.51 C ATOM 98 OE1 GLU A 8 -4.118 -9.574 -5.978 1.00 4.33 O ATOM 99 OE2 GLU A 8 -5.786 -10.991 -6.167 1.00 74.31 O ATOM 0 H GLU A 8 -0.405 -11.565 -8.745 1.00 21.53 H new ATOM 0 HA GLU A 8 -2.146 -11.315 -6.362 1.00 41.21 H new ATOM 0 HB2 GLU A 8 -2.560 -9.558 -7.999 1.00 63.13 H new ATOM 0 HB3 GLU A 8 -2.626 -10.723 -9.306 1.00 63.13 H new ATOM 0 HG2 GLU A 8 -4.877 -10.053 -8.736 1.00 63.33 H new ATOM 0 HG3 GLU A 8 -4.657 -11.736 -8.299 1.00 63.33 H new ATOM 106 N GLY A 9 -3.362 -13.464 -6.730 1.00 3.41 N ATOM 107 CA GLY A 9 -3.896 -14.808 -6.848 1.00 2.24 C ATOM 108 C GLY A 9 -3.751 -15.604 -5.566 1.00 2.42 C ATOM 109 O GLY A 9 -3.483 -15.055 -4.496 1.00 72.44 O ATOM 0 H GLY A 9 -3.678 -12.948 -5.909 1.00 3.41 H new ATOM 0 HA2 GLY A 9 -4.950 -14.754 -7.121 1.00 2.24 H new ATOM 0 HA3 GLY A 9 -3.383 -15.330 -7.656 1.00 2.24 H new ATOM 113 N PRO A 10 -3.931 -16.929 -5.664 1.00 34.11 N ATOM 114 CA PRO A 10 -3.825 -17.830 -4.512 1.00 40.14 C ATOM 115 C PRO A 10 -2.391 -17.964 -4.012 1.00 1.45 C ATOM 116 O PRO A 10 -1.450 -18.025 -4.803 1.00 14.43 O ATOM 117 CB PRO A 10 -4.327 -19.168 -5.061 1.00 44.12 C ATOM 118 CG PRO A 10 -4.074 -19.095 -6.528 1.00 0.44 C ATOM 119 CD PRO A 10 -4.253 -17.650 -6.907 1.00 23.52 C ATOM 0 HA PRO A 10 -4.392 -17.465 -3.655 1.00 40.14 H new ATOM 0 HB2 PRO A 10 -3.796 -20.006 -4.609 1.00 44.12 H new ATOM 0 HB3 PRO A 10 -5.387 -19.310 -4.849 1.00 44.12 H new ATOM 0 HG2 PRO A 10 -3.068 -19.440 -6.768 1.00 0.44 H new ATOM 0 HG3 PRO A 10 -4.769 -19.731 -7.076 1.00 0.44 H new ATOM 0 HD2 PRO A 10 -3.588 -17.363 -7.722 1.00 23.52 H new ATOM 0 HD3 PRO A 10 -5.271 -17.445 -7.239 1.00 23.52 H new ATOM 127 N ALA A 11 -2.231 -18.009 -2.693 1.00 34.01 N ATOM 128 CA ALA A 11 -0.912 -18.138 -2.087 1.00 70.30 C ATOM 129 C ALA A 11 -0.246 -19.447 -2.496 1.00 62.54 C ATOM 130 O ALA A 11 -0.793 -20.528 -2.281 1.00 13.13 O ATOM 131 CB ALA A 11 -1.016 -18.048 -0.572 1.00 1.02 C ATOM 0 H ALA A 11 -2.999 -17.958 -2.024 1.00 34.01 H new ATOM 0 HA ALA A 11 -0.292 -17.317 -2.447 1.00 70.30 H new ATOM 0 HB1 ALA A 11 -0.023 -18.146 -0.133 1.00 1.02 H new ATOM 0 HB2 ALA A 11 -1.443 -17.085 -0.293 1.00 1.02 H new ATOM 0 HB3 ALA A 11 -1.657 -18.849 -0.203 1.00 1.02 H new ATOM 137 N GLY A 12 0.940 -19.343 -3.089 1.00 73.04 N ATOM 138 CA GLY A 12 1.660 -20.527 -3.520 1.00 44.45 C ATOM 139 C GLY A 12 1.727 -20.647 -5.030 1.00 32.30 C ATOM 140 O GLY A 12 2.329 -21.582 -5.560 1.00 1.42 O ATOM 0 H GLY A 12 1.415 -18.460 -3.278 1.00 73.04 H new ATOM 0 HA2 GLY A 12 2.672 -20.501 -3.115 1.00 44.45 H new ATOM 0 HA3 GLY A 12 1.175 -21.413 -3.109 1.00 44.45 H new ATOM 144 N CYS A 13 1.105 -19.701 -5.726 1.00 30.15 N ATOM 145 CA CYS A 13 1.093 -19.706 -7.183 1.00 45.33 C ATOM 146 C CYS A 13 2.504 -19.532 -7.739 1.00 0.00 C ATOM 147 O CYS A 13 3.487 -19.598 -7.001 1.00 21.33 O ATOM 148 CB CYS A 13 0.185 -18.593 -7.711 1.00 22.15 C ATOM 149 SG CYS A 13 0.839 -16.913 -7.449 1.00 60.00 S ATOM 0 H CYS A 13 0.602 -18.921 -5.303 1.00 30.15 H new ATOM 0 HA CYS A 13 0.706 -20.670 -7.515 1.00 45.33 H new ATOM 0 HB2 CYS A 13 0.023 -18.746 -8.778 1.00 22.15 H new ATOM 0 HB3 CYS A 13 -0.788 -18.672 -7.227 1.00 22.15 H new ATOM 154 N LYS A 14 2.596 -19.309 -9.046 1.00 12.14 N ATOM 155 CA LYS A 14 3.885 -19.124 -9.702 1.00 54.20 C ATOM 156 C LYS A 14 4.253 -17.645 -9.770 1.00 22.20 C ATOM 157 O LYS A 14 3.409 -16.774 -9.561 1.00 11.21 O ATOM 158 CB LYS A 14 3.852 -19.717 -11.112 1.00 72.52 C ATOM 159 CG LYS A 14 4.598 -21.035 -11.235 1.00 15.01 C ATOM 160 CD LYS A 14 3.942 -22.126 -10.405 1.00 70.23 C ATOM 161 CE LYS A 14 2.910 -22.897 -11.214 1.00 52.00 C ATOM 162 NZ LYS A 14 1.571 -22.247 -11.167 1.00 34.40 N ATOM 0 H LYS A 14 1.793 -19.252 -9.672 1.00 12.14 H new ATOM 0 HA LYS A 14 4.642 -19.642 -9.114 1.00 54.20 H new ATOM 0 HB2 LYS A 14 2.814 -19.867 -11.410 1.00 72.52 H new ATOM 0 HB3 LYS A 14 4.283 -18.999 -11.809 1.00 72.52 H new ATOM 0 HG2 LYS A 14 4.629 -21.341 -12.281 1.00 15.01 H new ATOM 0 HG3 LYS A 14 5.630 -20.902 -10.912 1.00 15.01 H new ATOM 0 HD2 LYS A 14 4.704 -22.813 -10.037 1.00 70.23 H new ATOM 0 HD3 LYS A 14 3.464 -21.682 -9.532 1.00 70.23 H new ATOM 0 HE2 LYS A 14 3.242 -22.971 -12.250 1.00 52.00 H new ATOM 0 HE3 LYS A 14 2.834 -23.914 -10.830 1.00 52.00 H new ATOM 0 HZ1 LYS A 14 0.832 -22.962 -11.324 1.00 34.40 H new ATOM 0 HZ2 LYS A 14 1.432 -21.804 -10.236 1.00 34.40 H new ATOM 0 HZ3 LYS A 14 1.512 -21.520 -11.908 1.00 34.40 H new ATOM 176 N LYS A 15 5.519 -17.369 -10.065 1.00 11.31 N ATOM 177 CA LYS A 15 6.000 -15.996 -10.164 1.00 14.34 C ATOM 178 C LYS A 15 6.855 -15.807 -11.412 1.00 61.13 C ATOM 179 O LYS A 15 7.123 -16.761 -12.143 1.00 32.31 O ATOM 180 CB LYS A 15 6.808 -15.626 -8.918 1.00 0.20 C ATOM 181 CG LYS A 15 5.948 -15.250 -7.724 1.00 52.51 C ATOM 182 CD LYS A 15 6.585 -15.690 -6.417 1.00 34.42 C ATOM 183 CE LYS A 15 5.558 -15.775 -5.298 1.00 22.34 C ATOM 184 NZ LYS A 15 5.083 -17.171 -5.085 1.00 41.44 N ATOM 0 H LYS A 15 6.231 -18.078 -10.240 1.00 11.31 H new ATOM 0 HA LYS A 15 5.134 -15.339 -10.236 1.00 14.34 H new ATOM 0 HB2 LYS A 15 7.445 -16.467 -8.645 1.00 0.20 H new ATOM 0 HB3 LYS A 15 7.467 -14.792 -9.157 1.00 0.20 H new ATOM 0 HG2 LYS A 15 5.795 -14.171 -7.710 1.00 52.51 H new ATOM 0 HG3 LYS A 15 4.965 -15.710 -7.823 1.00 52.51 H new ATOM 0 HD2 LYS A 15 7.060 -16.662 -6.551 1.00 34.42 H new ATOM 0 HD3 LYS A 15 7.370 -14.987 -6.139 1.00 34.42 H new ATOM 0 HE2 LYS A 15 5.995 -15.395 -4.374 1.00 22.34 H new ATOM 0 HE3 LYS A 15 4.708 -15.135 -5.535 1.00 22.34 H new ATOM 0 HZ1 LYS A 15 4.385 -17.186 -4.315 1.00 41.44 H new ATOM 0 HZ2 LYS A 15 4.643 -17.525 -5.958 1.00 41.44 H new ATOM 0 HZ3 LYS A 15 5.889 -17.778 -4.833 1.00 41.44 H new ATOM 198 N TYR A 16 7.282 -14.572 -11.650 1.00 61.13 N ATOM 199 CA TYR A 16 8.107 -14.259 -12.811 1.00 53.22 C ATOM 200 C TYR A 16 9.318 -15.183 -12.884 1.00 63.13 C ATOM 201 O TYR A 16 9.955 -15.472 -11.871 1.00 1.51 O ATOM 202 CB TYR A 16 8.566 -12.801 -12.758 1.00 40.23 C ATOM 203 CG TYR A 16 9.478 -12.411 -13.900 1.00 31.42 C ATOM 204 CD1 TYR A 16 8.960 -12.065 -15.142 1.00 15.45 C ATOM 205 CD2 TYR A 16 10.858 -12.391 -13.737 1.00 74.22 C ATOM 206 CE1 TYR A 16 9.789 -11.709 -16.188 1.00 12.13 C ATOM 207 CE2 TYR A 16 11.694 -12.035 -14.777 1.00 62.32 C ATOM 208 CZ TYR A 16 11.155 -11.695 -16.000 1.00 62.24 C ATOM 209 OH TYR A 16 11.985 -11.342 -17.039 1.00 44.53 O ATOM 0 H TYR A 16 7.071 -13.771 -11.055 1.00 61.13 H new ATOM 0 HA TYR A 16 7.503 -14.411 -13.706 1.00 53.22 H new ATOM 0 HB2 TYR A 16 7.690 -12.153 -12.766 1.00 40.23 H new ATOM 0 HB3 TYR A 16 9.083 -12.626 -11.815 1.00 40.23 H new ATOM 0 HD1 TYR A 16 7.891 -12.075 -15.292 1.00 15.45 H new ATOM 0 HD2 TYR A 16 11.284 -12.658 -12.781 1.00 74.22 H new ATOM 0 HE1 TYR A 16 9.370 -11.443 -17.147 1.00 12.13 H new ATOM 0 HE2 TYR A 16 12.764 -12.023 -14.633 1.00 62.32 H new ATOM 0 HH TYR A 16 12.918 -11.382 -16.741 1.00 44.53 H new ATOM 219 N ASP A 17 9.631 -15.644 -14.090 1.00 53.45 N ATOM 220 CA ASP A 17 10.767 -16.534 -14.298 1.00 72.03 C ATOM 221 C ASP A 17 10.612 -17.812 -13.480 1.00 61.33 C ATOM 222 O ASP A 17 11.480 -18.158 -12.679 1.00 3.11 O ATOM 223 CB ASP A 17 12.071 -15.828 -13.923 1.00 34.21 C ATOM 224 CG ASP A 17 12.616 -14.980 -15.055 1.00 4.24 C ATOM 225 OD1 ASP A 17 11.942 -14.883 -16.101 1.00 43.21 O ATOM 226 OD2 ASP A 17 13.718 -14.413 -14.894 1.00 60.41 O ATOM 0 H ASP A 17 9.114 -15.416 -14.939 1.00 53.45 H new ATOM 0 HA ASP A 17 10.799 -16.802 -15.354 1.00 72.03 H new ATOM 0 HB2 ASP A 17 11.902 -15.198 -13.050 1.00 34.21 H new ATOM 0 HB3 ASP A 17 12.815 -16.572 -13.639 1.00 34.21 H new ATOM 231 N VAL A 18 9.500 -18.510 -13.687 1.00 71.54 N ATOM 232 CA VAL A 18 9.231 -19.751 -12.969 1.00 51.43 C ATOM 233 C VAL A 18 8.382 -20.699 -13.809 1.00 1.42 C ATOM 234 O VAL A 18 7.414 -20.282 -14.444 1.00 61.33 O ATOM 235 CB VAL A 18 8.512 -19.481 -11.634 1.00 60.40 C ATOM 236 CG1 VAL A 18 8.219 -20.788 -10.912 1.00 54.15 C ATOM 237 CG2 VAL A 18 9.343 -18.555 -10.759 1.00 40.34 C ATOM 0 H VAL A 18 8.771 -18.238 -14.346 1.00 71.54 H new ATOM 0 HA VAL A 18 10.196 -20.216 -12.766 1.00 51.43 H new ATOM 0 HB VAL A 18 7.563 -18.989 -11.846 1.00 60.40 H new ATOM 0 HG11 VAL A 18 7.711 -20.578 -9.971 1.00 54.15 H new ATOM 0 HG12 VAL A 18 7.582 -21.414 -11.537 1.00 54.15 H new ATOM 0 HG13 VAL A 18 9.154 -21.310 -10.711 1.00 54.15 H new ATOM 0 HG21 VAL A 18 8.820 -18.375 -9.820 1.00 40.34 H new ATOM 0 HG22 VAL A 18 10.308 -19.018 -10.554 1.00 40.34 H new ATOM 0 HG23 VAL A 18 9.497 -17.608 -11.276 1.00 40.34 H new ATOM 247 N GLU A 19 8.752 -21.976 -13.806 1.00 11.53 N ATOM 248 CA GLU A 19 8.024 -22.983 -14.568 1.00 53.10 C ATOM 249 C GLU A 19 6.584 -23.102 -14.076 1.00 51.34 C ATOM 250 O GLU A 19 6.277 -22.766 -12.932 1.00 53.53 O ATOM 251 CB GLU A 19 8.724 -24.339 -14.462 1.00 72.33 C ATOM 252 CG GLU A 19 8.603 -25.186 -15.718 1.00 44.02 C ATOM 253 CD GLU A 19 8.382 -26.655 -15.413 1.00 10.33 C ATOM 254 OE1 GLU A 19 9.324 -27.305 -14.913 1.00 43.42 O ATOM 255 OE2 GLU A 19 7.268 -27.154 -15.673 1.00 74.01 O ATOM 0 H GLU A 19 9.551 -22.337 -13.285 1.00 11.53 H new ATOM 0 HA GLU A 19 8.008 -22.671 -15.612 1.00 53.10 H new ATOM 0 HB2 GLU A 19 9.780 -24.177 -14.243 1.00 72.33 H new ATOM 0 HB3 GLU A 19 8.305 -24.890 -13.620 1.00 72.33 H new ATOM 0 HG2 GLU A 19 7.775 -24.816 -16.323 1.00 44.02 H new ATOM 0 HG3 GLU A 19 9.508 -25.075 -16.315 1.00 44.02 H new ATOM 262 N CYS A 20 5.705 -23.582 -14.949 1.00 54.34 N ATOM 263 CA CYS A 20 4.297 -23.744 -14.607 1.00 31.53 C ATOM 264 C CYS A 20 3.644 -24.810 -15.482 1.00 72.21 C ATOM 265 O CYS A 20 4.241 -25.287 -16.448 1.00 12.43 O ATOM 266 CB CYS A 20 3.555 -22.415 -14.763 1.00 64.43 C ATOM 267 SG CYS A 20 3.484 -21.801 -16.477 1.00 34.41 S ATOM 0 H CYS A 20 5.943 -23.866 -15.899 1.00 54.34 H new ATOM 0 HA CYS A 20 4.237 -24.065 -13.567 1.00 31.53 H new ATOM 0 HB2 CYS A 20 2.538 -22.532 -14.388 1.00 64.43 H new ATOM 0 HB3 CYS A 20 4.040 -21.664 -14.139 1.00 64.43 H new ATOM 272 N ASP A 21 2.415 -25.179 -15.138 1.00 11.23 N ATOM 273 CA ASP A 21 1.679 -26.187 -15.892 1.00 43.12 C ATOM 274 C ASP A 21 0.732 -25.533 -16.893 1.00 12.40 C ATOM 275 O ASP A 21 0.149 -24.484 -16.617 1.00 33.42 O ATOM 276 CB ASP A 21 0.893 -27.092 -14.943 1.00 14.01 C ATOM 277 CG ASP A 21 -0.272 -26.374 -14.290 1.00 41.51 C ATOM 278 OD1 ASP A 21 -0.056 -25.276 -13.735 1.00 12.41 O ATOM 279 OD2 ASP A 21 -1.399 -26.909 -14.335 1.00 51.43 O ATOM 0 H ASP A 21 1.907 -24.795 -14.341 1.00 11.23 H new ATOM 0 HA ASP A 21 2.400 -26.791 -16.443 1.00 43.12 H new ATOM 0 HB2 ASP A 21 0.521 -27.956 -15.494 1.00 14.01 H new ATOM 0 HB3 ASP A 21 1.562 -27.471 -14.170 1.00 14.01 H new ATOM 284 N SER A 22 0.584 -26.158 -18.057 1.00 4.04 N ATOM 285 CA SER A 22 -0.288 -25.634 -19.101 1.00 13.03 C ATOM 286 C SER A 22 0.103 -24.207 -19.471 1.00 5.45 C ATOM 287 O SER A 22 -0.719 -23.432 -19.958 1.00 5.45 O ATOM 288 CB SER A 22 -1.747 -25.672 -18.642 1.00 53.10 C ATOM 289 OG SER A 22 -2.106 -24.470 -17.982 1.00 61.13 O ATOM 0 H SER A 22 1.057 -27.028 -18.300 1.00 4.04 H new ATOM 0 HA SER A 22 -0.175 -26.263 -19.984 1.00 13.03 H new ATOM 0 HB2 SER A 22 -2.398 -25.827 -19.502 1.00 53.10 H new ATOM 0 HB3 SER A 22 -1.899 -26.518 -17.971 1.00 53.10 H new ATOM 0 HG SER A 22 -1.549 -24.356 -17.184 1.00 61.13 H new ATOM 295 N GLY A 23 1.367 -23.866 -19.235 1.00 21.32 N ATOM 296 CA GLY A 23 1.847 -22.533 -19.548 1.00 62.23 C ATOM 297 C GLY A 23 0.999 -21.448 -18.916 1.00 1.24 C ATOM 298 O GLY A 23 0.920 -20.334 -19.432 1.00 3.43 O ATOM 0 H GLY A 23 2.067 -24.490 -18.833 1.00 21.32 H new ATOM 0 HA2 GLY A 23 2.877 -22.431 -19.205 1.00 62.23 H new ATOM 0 HA3 GLY A 23 1.857 -22.398 -20.630 1.00 62.23 H new ATOM 302 N GLU A 24 0.362 -21.774 -17.796 1.00 32.35 N ATOM 303 CA GLU A 24 -0.487 -20.818 -17.094 1.00 21.41 C ATOM 304 C GLU A 24 0.273 -20.153 -15.951 1.00 5.44 C ATOM 305 O GLU A 24 0.859 -20.827 -15.103 1.00 64.45 O ATOM 306 CB GLU A 24 -1.737 -21.514 -16.552 1.00 74.34 C ATOM 307 CG GLU A 24 -2.886 -21.562 -17.546 1.00 10.41 C ATOM 308 CD GLU A 24 -4.191 -21.996 -16.908 1.00 73.42 C ATOM 309 OE1 GLU A 24 -4.206 -22.218 -15.679 1.00 45.02 O ATOM 310 OE2 GLU A 24 -5.198 -22.115 -17.637 1.00 61.45 O ATOM 0 H GLU A 24 0.417 -22.692 -17.355 1.00 32.35 H new ATOM 0 HA GLU A 24 -0.788 -20.048 -17.805 1.00 21.41 H new ATOM 0 HB2 GLU A 24 -1.478 -22.532 -16.259 1.00 74.34 H new ATOM 0 HB3 GLU A 24 -2.068 -20.998 -15.651 1.00 74.34 H new ATOM 0 HG2 GLU A 24 -3.015 -20.577 -17.994 1.00 10.41 H new ATOM 0 HG3 GLU A 24 -2.634 -22.249 -18.354 1.00 10.41 H new ATOM 317 N CYS A 25 0.260 -18.824 -15.934 1.00 10.05 N ATOM 318 CA CYS A 25 0.948 -18.065 -14.896 1.00 60.03 C ATOM 319 C CYS A 25 -0.050 -17.455 -13.916 1.00 40.23 C ATOM 320 O CYS A 25 -1.258 -17.472 -14.152 1.00 75.21 O ATOM 321 CB CYS A 25 1.803 -16.962 -15.524 1.00 75.10 C ATOM 322 SG CYS A 25 3.207 -17.578 -16.507 1.00 72.33 S ATOM 0 H CYS A 25 -0.220 -18.250 -16.628 1.00 10.05 H new ATOM 0 HA CYS A 25 1.595 -18.750 -14.348 1.00 60.03 H new ATOM 0 HB2 CYS A 25 1.170 -16.345 -16.162 1.00 75.10 H new ATOM 0 HB3 CYS A 25 2.183 -16.317 -14.732 1.00 75.10 H new ATOM 327 N CYS A 26 0.464 -16.915 -12.816 1.00 61.40 N ATOM 328 CA CYS A 26 -0.380 -16.300 -11.799 1.00 50.44 C ATOM 329 C CYS A 26 -1.287 -15.238 -12.415 1.00 42.04 C ATOM 330 O CYS A 26 -1.158 -14.906 -13.593 1.00 42.23 O ATOM 331 CB CYS A 26 0.482 -15.675 -10.701 1.00 2.51 C ATOM 332 SG CYS A 26 -0.150 -15.947 -9.014 1.00 65.42 S ATOM 0 H CYS A 26 1.462 -16.891 -12.606 1.00 61.40 H new ATOM 0 HA CYS A 26 -1.005 -17.078 -11.362 1.00 50.44 H new ATOM 0 HB2 CYS A 26 1.491 -16.082 -10.770 1.00 2.51 H new ATOM 0 HB3 CYS A 26 0.559 -14.603 -10.880 1.00 2.51 H new ATOM 337 N GLN A 27 -2.203 -14.710 -11.610 1.00 21.43 N ATOM 338 CA GLN A 27 -3.131 -13.687 -12.076 1.00 31.11 C ATOM 339 C GLN A 27 -2.379 -12.480 -12.625 1.00 41.54 C ATOM 340 O GLN A 27 -2.503 -12.140 -13.802 1.00 61.04 O ATOM 341 CB GLN A 27 -4.057 -13.252 -10.938 1.00 43.15 C ATOM 342 CG GLN A 27 -4.681 -14.414 -10.183 1.00 62.44 C ATOM 343 CD GLN A 27 -5.342 -15.421 -11.104 1.00 51.33 C ATOM 344 OE1 GLN A 27 -4.873 -16.550 -11.247 1.00 74.44 O ATOM 345 NE2 GLN A 27 -6.438 -15.015 -11.735 1.00 71.41 N ATOM 0 H GLN A 27 -2.322 -14.974 -10.632 1.00 21.43 H new ATOM 0 HA GLN A 27 -3.731 -14.115 -12.879 1.00 31.11 H new ATOM 0 HB2 GLN A 27 -3.493 -12.635 -10.238 1.00 43.15 H new ATOM 0 HB3 GLN A 27 -4.851 -12.626 -11.346 1.00 43.15 H new ATOM 0 HG2 GLN A 27 -3.912 -14.915 -9.595 1.00 62.44 H new ATOM 0 HG3 GLN A 27 -5.420 -14.030 -9.480 1.00 62.44 H new ATOM 0 HE21 GLN A 27 -6.791 -14.070 -11.586 1.00 71.41 H new ATOM 0 HE22 GLN A 27 -6.926 -15.648 -12.368 1.00 71.41 H new ATOM 354 N LYS A 28 -1.599 -11.833 -11.766 1.00 25.43 N ATOM 355 CA LYS A 28 -0.825 -10.664 -12.164 1.00 44.40 C ATOM 356 C LYS A 28 0.419 -10.512 -11.294 1.00 12.33 C ATOM 357 O LYS A 28 0.554 -11.179 -10.268 1.00 42.34 O ATOM 358 CB LYS A 28 -1.684 -9.401 -12.069 1.00 33.24 C ATOM 359 CG LYS A 28 -2.794 -9.342 -13.104 1.00 13.54 C ATOM 360 CD LYS A 28 -3.627 -8.079 -12.956 1.00 71.21 C ATOM 361 CE LYS A 28 -4.791 -8.288 -11.999 1.00 4.32 C ATOM 362 NZ LYS A 28 -5.752 -7.151 -12.038 1.00 61.13 N ATOM 0 H LYS A 28 -1.486 -12.099 -10.788 1.00 25.43 H new ATOM 0 HA LYS A 28 -0.509 -10.804 -13.198 1.00 44.40 H new ATOM 0 HB2 LYS A 28 -2.124 -9.345 -11.073 1.00 33.24 H new ATOM 0 HB3 LYS A 28 -1.044 -8.527 -12.185 1.00 33.24 H new ATOM 0 HG2 LYS A 28 -2.363 -9.379 -14.104 1.00 13.54 H new ATOM 0 HG3 LYS A 28 -3.436 -10.217 -13.001 1.00 13.54 H new ATOM 0 HD2 LYS A 28 -2.997 -7.267 -12.593 1.00 71.21 H new ATOM 0 HD3 LYS A 28 -4.007 -7.776 -13.932 1.00 71.21 H new ATOM 0 HE2 LYS A 28 -5.310 -9.211 -12.255 1.00 4.32 H new ATOM 0 HE3 LYS A 28 -4.410 -8.407 -10.985 1.00 4.32 H new ATOM 0 HZ1 LYS A 28 -6.530 -7.331 -11.372 1.00 61.13 H new ATOM 0 HZ2 LYS A 28 -5.263 -6.274 -11.769 1.00 61.13 H new ATOM 0 HZ3 LYS A 28 -6.135 -7.053 -13.000 1.00 61.13 H new ATOM 376 N GLN A 29 1.322 -9.630 -11.709 1.00 1.30 N ATOM 377 CA GLN A 29 2.554 -9.391 -10.966 1.00 14.43 C ATOM 378 C GLN A 29 2.872 -7.900 -10.905 1.00 65.45 C ATOM 379 O GLN A 29 2.437 -7.127 -11.759 1.00 35.13 O ATOM 380 CB GLN A 29 3.717 -10.148 -11.608 1.00 41.33 C ATOM 381 CG GLN A 29 5.010 -10.066 -10.813 1.00 12.54 C ATOM 382 CD GLN A 29 5.918 -11.256 -11.050 1.00 33.23 C ATOM 383 OE1 GLN A 29 5.606 -12.140 -11.848 1.00 73.12 O ATOM 384 NE2 GLN A 29 7.049 -11.286 -10.356 1.00 3.45 N ATOM 0 H GLN A 29 1.224 -9.069 -12.555 1.00 1.30 H new ATOM 0 HA GLN A 29 2.412 -9.755 -9.948 1.00 14.43 H new ATOM 0 HB2 GLN A 29 3.438 -11.195 -11.724 1.00 41.33 H new ATOM 0 HB3 GLN A 29 3.890 -9.751 -12.608 1.00 41.33 H new ATOM 0 HG2 GLN A 29 5.539 -9.151 -11.081 1.00 12.54 H new ATOM 0 HG3 GLN A 29 4.775 -9.999 -9.751 1.00 12.54 H new ATOM 0 HE21 GLN A 29 7.268 -10.532 -9.705 1.00 3.45 H new ATOM 0 HE22 GLN A 29 7.699 -12.063 -10.474 1.00 3.45 H new ATOM 393 N TYR A 30 3.635 -7.504 -9.892 1.00 72.34 N ATOM 394 CA TYR A 30 4.010 -6.106 -9.719 1.00 52.13 C ATOM 395 C TYR A 30 5.330 -5.805 -10.422 1.00 23.14 C ATOM 396 O TYR A 30 6.404 -5.929 -9.831 1.00 20.12 O ATOM 397 CB TYR A 30 4.122 -5.766 -8.232 1.00 35.40 C ATOM 398 CG TYR A 30 4.037 -4.285 -7.941 1.00 63.10 C ATOM 399 CD1 TYR A 30 3.026 -3.506 -8.490 1.00 42.10 C ATOM 400 CD2 TYR A 30 4.969 -3.664 -7.118 1.00 71.42 C ATOM 401 CE1 TYR A 30 2.945 -2.152 -8.228 1.00 5.13 C ATOM 402 CE2 TYR A 30 4.895 -2.311 -6.849 1.00 61.52 C ATOM 403 CZ TYR A 30 3.882 -1.560 -7.406 1.00 51.54 C ATOM 404 OH TYR A 30 3.806 -0.211 -7.142 1.00 32.21 O ATOM 0 H TYR A 30 4.006 -8.132 -9.178 1.00 72.34 H new ATOM 0 HA TYR A 30 3.231 -5.489 -10.168 1.00 52.13 H new ATOM 0 HB2 TYR A 30 3.329 -6.280 -7.690 1.00 35.40 H new ATOM 0 HB3 TYR A 30 5.069 -6.149 -7.851 1.00 35.40 H new ATOM 0 HD1 TYR A 30 2.291 -3.967 -9.133 1.00 42.10 H new ATOM 0 HD2 TYR A 30 5.765 -4.249 -6.681 1.00 71.42 H new ATOM 0 HE1 TYR A 30 2.153 -1.561 -8.664 1.00 5.13 H new ATOM 0 HE2 TYR A 30 5.627 -1.844 -6.206 1.00 61.52 H new ATOM 0 HH TYR A 30 4.539 0.047 -6.546 1.00 32.21 H new ATOM 414 N LEU A 31 5.243 -5.408 -11.686 1.00 71.34 N ATOM 415 CA LEU A 31 6.430 -5.088 -12.472 1.00 10.04 C ATOM 416 C LEU A 31 6.370 -3.654 -12.989 1.00 23.23 C ATOM 417 O LEU A 31 5.308 -3.168 -13.376 1.00 40.42 O ATOM 418 CB LEU A 31 6.567 -6.060 -13.645 1.00 21.13 C ATOM 419 CG LEU A 31 6.713 -7.538 -13.279 1.00 13.54 C ATOM 420 CD1 LEU A 31 6.092 -8.417 -14.353 1.00 32.24 C ATOM 421 CD2 LEU A 31 8.178 -7.895 -13.075 1.00 52.32 C ATOM 0 H LEU A 31 4.363 -5.300 -12.189 1.00 71.34 H new ATOM 0 HA LEU A 31 7.301 -5.185 -11.824 1.00 10.04 H new ATOM 0 HB2 LEU A 31 5.692 -5.950 -14.286 1.00 21.13 H new ATOM 0 HB3 LEU A 31 7.434 -5.765 -14.236 1.00 21.13 H new ATOM 0 HG LEU A 31 6.184 -7.715 -12.343 1.00 13.54 H new ATOM 0 HD11 LEU A 31 6.205 -9.465 -14.076 1.00 32.24 H new ATOM 0 HD12 LEU A 31 5.033 -8.180 -14.450 1.00 32.24 H new ATOM 0 HD13 LEU A 31 6.592 -8.237 -15.305 1.00 32.24 H new ATOM 0 HD21 LEU A 31 8.263 -8.950 -12.815 1.00 52.32 H new ATOM 0 HD22 LEU A 31 8.731 -7.702 -13.994 1.00 52.32 H new ATOM 0 HD23 LEU A 31 8.591 -7.289 -12.269 1.00 52.32 H new ATOM 433 N TRP A 32 7.517 -2.985 -12.993 1.00 41.34 N ATOM 434 CA TRP A 32 7.596 -1.607 -13.465 1.00 55.24 C ATOM 435 C TRP A 32 6.671 -0.702 -12.659 1.00 12.31 C ATOM 436 O TRP A 32 6.090 0.243 -13.194 1.00 5.32 O ATOM 437 CB TRP A 32 7.234 -1.533 -14.950 1.00 22.22 C ATOM 438 CG TRP A 32 8.366 -1.912 -15.856 1.00 61.02 C ATOM 439 CD1 TRP A 32 9.154 -3.024 -15.763 1.00 11.31 C ATOM 440 CD2 TRP A 32 8.837 -1.178 -16.992 1.00 3.05 C ATOM 441 NE1 TRP A 32 10.087 -3.025 -16.772 1.00 14.10 N ATOM 442 CE2 TRP A 32 9.913 -1.904 -17.540 1.00 11.12 C ATOM 443 CE3 TRP A 32 8.454 0.020 -17.600 1.00 3.54 C ATOM 444 CZ2 TRP A 32 10.608 -1.468 -18.665 1.00 32.31 C ATOM 445 CZ3 TRP A 32 9.145 0.452 -18.716 1.00 22.41 C ATOM 446 CH2 TRP A 32 10.211 -0.291 -19.240 1.00 25.52 C ATOM 0 H TRP A 32 8.405 -3.374 -12.675 1.00 41.34 H new ATOM 0 HA TRP A 32 8.621 -1.261 -13.330 1.00 55.24 H new ATOM 0 HB2 TRP A 32 6.387 -2.191 -15.144 1.00 22.22 H new ATOM 0 HB3 TRP A 32 6.911 -0.520 -15.188 1.00 22.22 H new ATOM 0 HD1 TRP A 32 9.058 -3.790 -15.008 1.00 11.31 H new ATOM 0 HE1 TRP A 32 10.794 -3.744 -16.924 1.00 14.10 H new ATOM 0 HE3 TRP A 32 7.632 0.598 -17.205 1.00 3.54 H new ATOM 0 HZ2 TRP A 32 11.431 -2.038 -19.070 1.00 32.31 H new ATOM 0 HZ3 TRP A 32 8.859 1.378 -19.192 1.00 22.41 H new ATOM 0 HH2 TRP A 32 10.730 0.072 -20.115 1.00 25.52 H new ATOM 457 N TYR A 33 6.538 -0.996 -11.370 1.00 61.15 N ATOM 458 CA TYR A 33 5.682 -0.209 -10.491 1.00 33.41 C ATOM 459 C TYR A 33 4.228 -0.267 -10.952 1.00 4.14 C ATOM 460 O TYR A 33 3.468 0.684 -10.768 1.00 70.12 O ATOM 461 CB TYR A 33 6.157 1.244 -10.447 1.00 64.33 C ATOM 462 CG TYR A 33 7.639 1.388 -10.181 1.00 13.13 C ATOM 463 CD1 TYR A 33 8.208 0.884 -9.018 1.00 11.12 C ATOM 464 CD2 TYR A 33 8.469 2.028 -11.093 1.00 24.15 C ATOM 465 CE1 TYR A 33 9.561 1.015 -8.770 1.00 34.41 C ATOM 466 CE2 TYR A 33 9.823 2.162 -10.854 1.00 25.34 C ATOM 467 CZ TYR A 33 10.364 1.654 -9.691 1.00 22.12 C ATOM 468 OH TYR A 33 11.712 1.785 -9.448 1.00 64.42 O ATOM 0 H TYR A 33 7.012 -1.774 -10.911 1.00 61.15 H new ATOM 0 HA TYR A 33 5.745 -0.634 -9.489 1.00 33.41 H new ATOM 0 HB2 TYR A 33 5.918 1.725 -11.396 1.00 64.33 H new ATOM 0 HB3 TYR A 33 5.604 1.775 -9.672 1.00 64.33 H new ATOM 0 HD1 TYR A 33 7.582 0.381 -8.296 1.00 11.12 H new ATOM 0 HD2 TYR A 33 8.049 2.427 -12.004 1.00 24.15 H new ATOM 0 HE1 TYR A 33 9.987 0.619 -7.860 1.00 34.41 H new ATOM 0 HE2 TYR A 33 10.455 2.662 -11.574 1.00 25.34 H new ATOM 0 HH TYR A 33 12.135 2.258 -10.195 1.00 64.42 H new ATOM 478 N LYS A 34 3.849 -1.390 -11.551 1.00 34.42 N ATOM 479 CA LYS A 34 2.487 -1.576 -12.037 1.00 74.10 C ATOM 480 C LYS A 34 2.095 -3.050 -12.010 1.00 24.14 C ATOM 481 O LYS A 34 2.941 -3.923 -11.812 1.00 10.43 O ATOM 482 CB LYS A 34 2.352 -1.028 -13.460 1.00 32.15 C ATOM 483 CG LYS A 34 1.820 0.394 -13.516 1.00 30.52 C ATOM 484 CD LYS A 34 0.301 0.420 -13.543 1.00 71.12 C ATOM 485 CE LYS A 34 -0.281 0.485 -12.139 1.00 43.13 C ATOM 486 NZ LYS A 34 -1.653 1.063 -12.134 1.00 0.52 N ATOM 0 H LYS A 34 4.466 -2.186 -11.712 1.00 34.42 H new ATOM 0 HA LYS A 34 1.815 -1.028 -11.377 1.00 74.10 H new ATOM 0 HB2 LYS A 34 3.326 -1.062 -13.947 1.00 32.15 H new ATOM 0 HB3 LYS A 34 1.688 -1.678 -14.029 1.00 32.15 H new ATOM 0 HG2 LYS A 34 2.179 0.952 -12.651 1.00 30.52 H new ATOM 0 HG3 LYS A 34 2.209 0.895 -14.403 1.00 30.52 H new ATOM 0 HD2 LYS A 34 -0.039 1.281 -14.119 1.00 71.12 H new ATOM 0 HD3 LYS A 34 -0.070 -0.470 -14.051 1.00 71.12 H new ATOM 0 HE2 LYS A 34 -0.307 -0.517 -11.710 1.00 43.13 H new ATOM 0 HE3 LYS A 34 0.369 1.087 -11.504 1.00 43.13 H new ATOM 0 HZ1 LYS A 34 -2.015 1.090 -11.159 1.00 0.52 H new ATOM 0 HZ2 LYS A 34 -1.624 2.028 -12.520 1.00 0.52 H new ATOM 0 HZ3 LYS A 34 -2.280 0.475 -12.719 1.00 0.52 H new ATOM 500 N TRP A 35 0.811 -3.320 -12.211 1.00 33.15 N ATOM 501 CA TRP A 35 0.308 -4.689 -12.210 1.00 25.50 C ATOM 502 C TRP A 35 0.139 -5.208 -13.634 1.00 13.42 C ATOM 503 O TRP A 35 -0.781 -4.803 -14.346 1.00 20.45 O ATOM 504 CB TRP A 35 -1.025 -4.765 -11.464 1.00 63.21 C ATOM 505 CG TRP A 35 -0.880 -4.659 -9.976 1.00 62.11 C ATOM 506 CD1 TRP A 35 -1.269 -3.615 -9.187 1.00 55.31 C ATOM 507 CD2 TRP A 35 -0.303 -5.633 -9.100 1.00 23.23 C ATOM 508 NE1 TRP A 35 -0.969 -3.881 -7.873 1.00 14.11 N ATOM 509 CE2 TRP A 35 -0.377 -5.113 -7.793 1.00 24.24 C ATOM 510 CE3 TRP A 35 0.267 -6.895 -9.291 1.00 42.44 C ATOM 511 CZ2 TRP A 35 0.099 -5.811 -6.686 1.00 63.41 C ATOM 512 CZ3 TRP A 35 0.739 -7.586 -8.192 1.00 64.22 C ATOM 513 CH2 TRP A 35 0.653 -7.044 -6.903 1.00 35.10 C ATOM 0 H TRP A 35 0.099 -2.609 -12.377 1.00 33.15 H new ATOM 0 HA TRP A 35 1.038 -5.317 -11.699 1.00 25.50 H new ATOM 0 HB2 TRP A 35 -1.676 -3.965 -11.816 1.00 63.21 H new ATOM 0 HB3 TRP A 35 -1.516 -5.707 -11.708 1.00 63.21 H new ATOM 0 HD1 TRP A 35 -1.743 -2.712 -9.543 1.00 55.31 H new ATOM 0 HE1 TRP A 35 -1.157 -3.261 -7.085 1.00 14.11 H new ATOM 0 HE3 TRP A 35 0.337 -7.322 -10.280 1.00 42.44 H new ATOM 0 HZ2 TRP A 35 0.033 -5.394 -5.692 1.00 63.41 H new ATOM 0 HZ3 TRP A 35 1.182 -8.561 -8.329 1.00 64.22 H new ATOM 0 HH2 TRP A 35 1.031 -7.610 -6.064 1.00 35.10 H new ATOM 524 N ARG A 36 1.030 -6.104 -14.043 1.00 45.11 N ATOM 525 CA ARG A 36 0.979 -6.676 -15.383 1.00 71.11 C ATOM 526 C ARG A 36 0.768 -8.186 -15.322 1.00 33.14 C ATOM 527 O ARG A 36 1.122 -8.848 -14.346 1.00 30.02 O ATOM 528 CB ARG A 36 2.267 -6.361 -16.145 1.00 65.31 C ATOM 529 CG ARG A 36 2.775 -4.946 -15.925 1.00 1.35 C ATOM 530 CD ARG A 36 3.952 -4.628 -16.834 1.00 12.22 C ATOM 531 NE ARG A 36 4.360 -3.229 -16.732 1.00 20.30 N ATOM 532 CZ ARG A 36 5.081 -2.605 -17.657 1.00 1.04 C ATOM 533 NH1 ARG A 36 5.471 -3.252 -18.746 1.00 51.34 N ATOM 534 NH2 ARG A 36 5.413 -1.331 -17.492 1.00 41.23 N ATOM 0 H ARG A 36 1.796 -6.450 -13.466 1.00 45.11 H new ATOM 0 HA ARG A 36 0.135 -6.229 -15.909 1.00 71.11 H new ATOM 0 HB2 ARG A 36 3.040 -7.067 -15.842 1.00 65.31 H new ATOM 0 HB3 ARG A 36 2.095 -6.515 -17.210 1.00 65.31 H new ATOM 0 HG2 ARG A 36 1.969 -4.236 -16.110 1.00 1.35 H new ATOM 0 HG3 ARG A 36 3.075 -4.824 -14.884 1.00 1.35 H new ATOM 0 HD2 ARG A 36 4.794 -5.271 -16.576 1.00 12.22 H new ATOM 0 HD3 ARG A 36 3.684 -4.853 -17.866 1.00 12.22 H new ATOM 0 HE ARG A 36 4.076 -2.703 -15.906 1.00 20.30 H new ATOM 0 HH11 ARG A 36 5.218 -4.232 -18.875 1.00 51.34 H new ATOM 0 HH12 ARG A 36 6.024 -2.770 -19.455 1.00 51.34 H new ATOM 0 HH21 ARG A 36 5.115 -0.831 -16.655 1.00 41.23 H new ATOM 0 HH22 ARG A 36 5.967 -0.852 -18.202 1.00 41.23 H new ATOM 548 N PRO A 37 0.176 -8.745 -16.388 1.00 0.12 N ATOM 549 CA PRO A 37 -0.096 -10.183 -16.479 1.00 43.53 C ATOM 550 C PRO A 37 1.179 -11.005 -16.633 1.00 1.10 C ATOM 551 O PRO A 37 2.274 -10.454 -16.756 1.00 62.44 O ATOM 552 CB PRO A 37 -0.963 -10.300 -17.735 1.00 63.43 C ATOM 553 CG PRO A 37 -0.597 -9.115 -18.560 1.00 72.15 C ATOM 554 CD PRO A 37 -0.273 -8.017 -17.586 1.00 43.53 C ATOM 0 HA PRO A 37 -0.574 -10.566 -15.577 1.00 43.53 H new ATOM 0 HB2 PRO A 37 -0.764 -11.230 -18.268 1.00 63.43 H new ATOM 0 HB3 PRO A 37 -2.024 -10.296 -17.485 1.00 63.43 H new ATOM 0 HG2 PRO A 37 0.258 -9.334 -19.200 1.00 72.15 H new ATOM 0 HG3 PRO A 37 -1.419 -8.826 -19.214 1.00 72.15 H new ATOM 0 HD2 PRO A 37 0.504 -7.356 -17.969 1.00 43.53 H new ATOM 0 HD3 PRO A 37 -1.144 -7.396 -17.376 1.00 43.53 H new ATOM 562 N LEU A 38 1.031 -12.325 -16.625 1.00 54.11 N ATOM 563 CA LEU A 38 2.171 -13.224 -16.764 1.00 71.04 C ATOM 564 C LEU A 38 1.877 -14.322 -17.781 1.00 62.51 C ATOM 565 O LEU A 38 0.742 -14.783 -17.902 1.00 52.21 O ATOM 566 CB LEU A 38 2.523 -13.846 -15.412 1.00 62.00 C ATOM 567 CG LEU A 38 3.137 -12.901 -14.378 1.00 71.32 C ATOM 568 CD1 LEU A 38 3.476 -13.655 -13.101 1.00 41.25 C ATOM 569 CD2 LEU A 38 4.376 -12.223 -14.945 1.00 31.14 C ATOM 0 H LEU A 38 0.132 -12.797 -16.524 1.00 54.11 H new ATOM 0 HA LEU A 38 3.020 -12.642 -17.121 1.00 71.04 H new ATOM 0 HB2 LEU A 38 1.617 -14.279 -14.987 1.00 62.00 H new ATOM 0 HB3 LEU A 38 3.219 -14.667 -15.583 1.00 62.00 H new ATOM 0 HG LEU A 38 2.404 -12.131 -14.137 1.00 71.32 H new ATOM 0 HD11 LEU A 38 3.912 -12.967 -12.377 1.00 41.25 H new ATOM 0 HD12 LEU A 38 2.568 -14.093 -12.685 1.00 41.25 H new ATOM 0 HD13 LEU A 38 4.191 -14.447 -13.325 1.00 41.25 H new ATOM 0 HD21 LEU A 38 4.800 -11.554 -14.196 1.00 31.14 H new ATOM 0 HD22 LEU A 38 5.113 -12.979 -15.215 1.00 31.14 H new ATOM 0 HD23 LEU A 38 4.104 -11.649 -15.831 1.00 31.14 H new ATOM 581 N ASP A 39 2.908 -14.739 -18.508 1.00 71.31 N ATOM 582 CA ASP A 39 2.762 -15.786 -19.512 1.00 75.55 C ATOM 583 C ASP A 39 4.017 -16.649 -19.585 1.00 24.52 C ATOM 584 O ASP A 39 5.137 -16.138 -19.561 1.00 23.00 O ATOM 585 CB ASP A 39 2.471 -15.172 -20.882 1.00 55.34 C ATOM 586 CG ASP A 39 2.359 -16.218 -21.974 1.00 41.54 C ATOM 587 OD1 ASP A 39 1.789 -17.296 -21.707 1.00 63.42 O ATOM 588 OD2 ASP A 39 2.841 -15.957 -23.096 1.00 51.33 O ATOM 0 H ASP A 39 3.854 -14.368 -18.421 1.00 71.31 H new ATOM 0 HA ASP A 39 1.924 -16.419 -19.220 1.00 75.55 H new ATOM 0 HB2 ASP A 39 1.543 -14.603 -20.832 1.00 55.34 H new ATOM 0 HB3 ASP A 39 3.263 -14.468 -21.137 1.00 55.34 H new ATOM 593 N CYS A 40 3.824 -17.961 -19.672 1.00 75.11 N ATOM 594 CA CYS A 40 4.939 -18.896 -19.746 1.00 64.33 C ATOM 595 C CYS A 40 5.541 -18.915 -21.149 1.00 31.34 C ATOM 596 O CYS A 40 5.111 -19.684 -22.009 1.00 43.11 O ATOM 597 CB CYS A 40 4.480 -20.303 -19.357 1.00 40.15 C ATOM 598 SG CYS A 40 4.682 -20.689 -17.589 1.00 3.23 S ATOM 0 H CYS A 40 2.904 -18.401 -19.693 1.00 75.11 H new ATOM 0 HA CYS A 40 5.705 -18.565 -19.045 1.00 64.33 H new ATOM 0 HB2 CYS A 40 3.430 -20.418 -19.625 1.00 40.15 H new ATOM 0 HB3 CYS A 40 5.040 -21.031 -19.943 1.00 40.15 H new ATOM 603 N ARG A 41 6.537 -18.064 -21.371 1.00 24.44 N ATOM 604 CA ARG A 41 7.197 -17.982 -22.668 1.00 24.51 C ATOM 605 C ARG A 41 8.399 -18.922 -22.727 1.00 53.50 C ATOM 606 O ARG A 41 9.080 -19.139 -21.725 1.00 3.02 O ATOM 607 CB ARG A 41 7.645 -16.546 -22.946 1.00 60.44 C ATOM 608 CG ARG A 41 6.555 -15.674 -23.547 1.00 73.32 C ATOM 609 CD ARG A 41 6.422 -15.902 -25.045 1.00 13.51 C ATOM 610 NE ARG A 41 5.595 -14.880 -25.682 1.00 41.03 N ATOM 611 CZ ARG A 41 5.147 -14.970 -26.929 1.00 60.05 C ATOM 612 NH1 ARG A 41 5.444 -16.030 -27.669 1.00 52.42 N ATOM 613 NH2 ARG A 41 4.400 -13.999 -27.439 1.00 72.10 N ATOM 0 H ARG A 41 6.905 -17.421 -20.669 1.00 24.44 H new ATOM 0 HA ARG A 41 6.481 -18.287 -23.432 1.00 24.51 H new ATOM 0 HB2 ARG A 41 7.988 -16.095 -22.015 1.00 60.44 H new ATOM 0 HB3 ARG A 41 8.498 -16.565 -23.624 1.00 60.44 H new ATOM 0 HG2 ARG A 41 5.604 -15.890 -23.059 1.00 73.32 H new ATOM 0 HG3 ARG A 41 6.780 -14.625 -23.356 1.00 73.32 H new ATOM 0 HD2 ARG A 41 7.412 -15.903 -25.501 1.00 13.51 H new ATOM 0 HD3 ARG A 41 5.987 -16.885 -25.225 1.00 13.51 H new ATOM 0 HE ARG A 41 5.348 -14.052 -25.139 1.00 41.03 H new ATOM 0 HH11 ARG A 41 6.018 -16.779 -27.281 1.00 52.42 H new ATOM 0 HH12 ARG A 41 5.099 -16.097 -28.626 1.00 52.42 H new ATOM 0 HH21 ARG A 41 4.169 -13.182 -26.873 1.00 72.10 H new ATOM 0 HH22 ARG A 41 4.057 -14.069 -28.397 1.00 72.10 H new ATOM 627 N CYS A 42 8.652 -19.476 -23.908 1.00 21.03 N ATOM 628 CA CYS A 42 9.770 -20.393 -24.099 1.00 14.53 C ATOM 629 C CYS A 42 10.892 -19.725 -24.889 1.00 13.04 C ATOM 630 O CYS A 42 10.756 -19.468 -26.086 1.00 33.24 O ATOM 631 CB CYS A 42 9.302 -21.656 -24.824 1.00 41.10 C ATOM 632 SG CYS A 42 7.846 -22.450 -24.070 1.00 65.42 S ATOM 0 H CYS A 42 8.098 -19.306 -24.747 1.00 21.03 H new ATOM 0 HA CYS A 42 10.155 -20.668 -23.117 1.00 14.53 H new ATOM 0 HB2 CYS A 42 9.070 -21.403 -25.858 1.00 41.10 H new ATOM 0 HB3 CYS A 42 10.122 -22.373 -24.848 1.00 41.10 H new ATOM 758 N LYS A 51 14.048 -23.356 -22.037 1.00 42.43 N ATOM 759 CA LYS A 51 13.145 -23.545 -20.909 1.00 12.25 C ATOM 760 C LYS A 51 12.009 -22.527 -20.944 1.00 22.00 C ATOM 761 O LYS A 51 12.213 -21.366 -21.300 1.00 62.14 O ATOM 762 CB LYS A 51 13.911 -23.424 -19.589 1.00 43.25 C ATOM 763 CG LYS A 51 13.084 -23.790 -18.369 1.00 61.25 C ATOM 764 CD LYS A 51 13.068 -25.292 -18.137 1.00 3.32 C ATOM 765 CE LYS A 51 11.914 -25.957 -18.871 1.00 21.24 C ATOM 766 NZ LYS A 51 11.502 -27.230 -18.217 1.00 70.32 N ATOM 0 HA LYS A 51 12.717 -24.544 -20.983 1.00 12.25 H new ATOM 0 HB2 LYS A 51 14.789 -24.068 -19.628 1.00 43.25 H new ATOM 0 HB3 LYS A 51 14.271 -22.401 -19.480 1.00 43.25 H new ATOM 0 HG2 LYS A 51 13.489 -23.289 -17.490 1.00 61.25 H new ATOM 0 HG3 LYS A 51 12.063 -23.430 -18.499 1.00 61.25 H new ATOM 0 HD2 LYS A 51 14.011 -25.723 -18.473 1.00 3.32 H new ATOM 0 HD3 LYS A 51 12.987 -25.495 -17.069 1.00 3.32 H new ATOM 0 HE2 LYS A 51 11.064 -25.275 -18.906 1.00 21.24 H new ATOM 0 HE3 LYS A 51 12.206 -26.156 -19.902 1.00 21.24 H new ATOM 0 HZ1 LYS A 51 10.713 -27.653 -18.747 1.00 70.32 H new ATOM 0 HZ2 LYS A 51 12.305 -27.890 -18.206 1.00 70.32 H new ATOM 0 HZ3 LYS A 51 11.199 -27.037 -17.241 1.00 70.32 H new ATOM 780 N CYS A 52 10.813 -22.969 -20.571 1.00 11.11 N ATOM 781 CA CYS A 52 9.645 -22.097 -20.559 1.00 14.11 C ATOM 782 C CYS A 52 9.341 -21.614 -19.144 1.00 1.24 C ATOM 783 O CYS A 52 9.223 -22.413 -18.215 1.00 23.22 O ATOM 784 CB CYS A 52 8.429 -22.829 -21.131 1.00 64.51 C ATOM 785 SG CYS A 52 8.741 -23.653 -22.726 1.00 31.44 S ATOM 0 H CYS A 52 10.627 -23.927 -20.273 1.00 11.11 H new ATOM 0 HA CYS A 52 9.865 -21.230 -21.181 1.00 14.11 H new ATOM 0 HB2 CYS A 52 8.093 -23.573 -20.409 1.00 64.51 H new ATOM 0 HB3 CYS A 52 7.614 -22.116 -21.256 1.00 64.51 H new ATOM 790 N VAL A 53 9.215 -20.300 -18.987 1.00 4.30 N ATOM 791 CA VAL A 53 8.924 -19.709 -17.686 1.00 62.21 C ATOM 792 C VAL A 53 8.028 -18.484 -17.827 1.00 2.21 C ATOM 793 O VAL A 53 7.896 -17.920 -18.913 1.00 55.44 O ATOM 794 CB VAL A 53 10.216 -19.305 -16.951 1.00 61.22 C ATOM 795 CG1 VAL A 53 10.970 -20.539 -16.478 1.00 54.01 C ATOM 796 CG2 VAL A 53 11.093 -18.447 -17.850 1.00 3.43 C ATOM 0 H VAL A 53 9.310 -19.624 -19.745 1.00 4.30 H new ATOM 0 HA VAL A 53 8.406 -20.469 -17.102 1.00 62.21 H new ATOM 0 HB VAL A 53 9.946 -18.716 -16.075 1.00 61.22 H new ATOM 0 HG11 VAL A 53 11.880 -20.234 -15.961 1.00 54.01 H new ATOM 0 HG12 VAL A 53 10.340 -21.111 -15.797 1.00 54.01 H new ATOM 0 HG13 VAL A 53 11.231 -21.157 -17.337 1.00 54.01 H new ATOM 0 HG21 VAL A 53 12.002 -18.170 -17.315 1.00 3.43 H new ATOM 0 HG22 VAL A 53 11.356 -19.010 -18.746 1.00 3.43 H new ATOM 0 HG23 VAL A 53 10.551 -17.545 -18.134 1.00 3.43 H new ATOM 806 N CYS A 54 7.415 -18.076 -16.721 1.00 11.10 N ATOM 807 CA CYS A 54 6.531 -16.917 -16.719 1.00 53.25 C ATOM 808 C CYS A 54 7.309 -15.638 -17.016 1.00 62.44 C ATOM 809 O CYS A 54 8.442 -15.470 -16.564 1.00 14.34 O ATOM 810 CB CYS A 54 5.820 -16.793 -15.370 1.00 44.31 C ATOM 811 SG CYS A 54 4.559 -18.073 -15.073 1.00 53.24 S ATOM 0 H CYS A 54 7.514 -18.532 -15.814 1.00 11.10 H new ATOM 0 HA CYS A 54 5.787 -17.059 -17.503 1.00 53.25 H new ATOM 0 HB2 CYS A 54 6.563 -16.839 -14.574 1.00 44.31 H new ATOM 0 HB3 CYS A 54 5.348 -15.812 -15.309 1.00 44.31 H new ATOM 816 N ARG A 55 6.694 -14.741 -17.780 1.00 32.24 N ATOM 817 CA ARG A 55 7.329 -13.479 -18.138 1.00 12.43 C ATOM 818 C ARG A 55 6.296 -12.359 -18.236 1.00 23.41 C ATOM 819 O ARG A 55 5.092 -12.613 -18.262 1.00 12.11 O ATOM 820 CB ARG A 55 8.074 -13.617 -19.466 1.00 64.13 C ATOM 821 CG ARG A 55 9.266 -14.558 -19.401 1.00 23.03 C ATOM 822 CD ARG A 55 10.371 -13.997 -18.519 1.00 41.23 C ATOM 823 NE ARG A 55 11.687 -14.501 -18.904 1.00 11.45 N ATOM 824 CZ ARG A 55 12.390 -14.018 -19.922 1.00 71.11 C ATOM 825 NH1 ARG A 55 11.906 -13.025 -20.654 1.00 52.44 N ATOM 826 NH2 ARG A 55 13.580 -14.529 -20.210 1.00 22.34 N ATOM 0 H ARG A 55 5.757 -14.865 -18.163 1.00 32.24 H new ATOM 0 HA ARG A 55 8.042 -13.225 -17.354 1.00 12.43 H new ATOM 0 HB2 ARG A 55 7.380 -13.975 -20.227 1.00 64.13 H new ATOM 0 HB3 ARG A 55 8.416 -12.632 -19.785 1.00 64.13 H new ATOM 0 HG2 ARG A 55 8.946 -15.526 -19.014 1.00 23.03 H new ATOM 0 HG3 ARG A 55 9.652 -14.728 -20.406 1.00 23.03 H new ATOM 0 HD2 ARG A 55 10.367 -12.909 -18.581 1.00 41.23 H new ATOM 0 HD3 ARG A 55 10.173 -14.258 -17.479 1.00 41.23 H new ATOM 0 HE ARG A 55 12.088 -15.266 -18.361 1.00 11.45 H new ATOM 0 HH11 ARG A 55 10.991 -12.630 -20.436 1.00 52.44 H new ATOM 0 HH12 ARG A 55 12.448 -12.656 -21.435 1.00 52.44 H new ATOM 0 HH21 ARG A 55 13.956 -15.294 -19.649 1.00 22.34 H new ATOM 0 HH22 ARG A 55 14.119 -14.157 -20.992 1.00 22.34 H new ATOM 840 N ASP A 56 6.776 -11.122 -18.289 1.00 43.14 N ATOM 841 CA ASP A 56 5.896 -9.964 -18.385 1.00 55.41 C ATOM 842 C ASP A 56 5.532 -9.676 -19.839 1.00 5.35 C ATOM 843 O ASP A 56 6.406 -9.582 -20.701 1.00 21.02 O ATOM 844 CB ASP A 56 6.561 -8.737 -17.760 1.00 45.31 C ATOM 845 CG ASP A 56 7.686 -8.189 -18.617 1.00 54.40 C ATOM 846 OD1 ASP A 56 8.808 -8.731 -18.541 1.00 13.02 O ATOM 847 OD2 ASP A 56 7.444 -7.217 -19.363 1.00 55.33 O ATOM 0 H ASP A 56 7.770 -10.895 -18.267 1.00 43.14 H new ATOM 0 HA ASP A 56 4.980 -10.189 -17.838 1.00 55.41 H new ATOM 0 HB2 ASP A 56 5.812 -7.960 -17.608 1.00 45.31 H new ATOM 0 HB3 ASP A 56 6.952 -9.000 -16.777 1.00 45.31 H new ATOM 852 N VAL A 57 4.237 -9.537 -20.103 1.00 62.24 N ATOM 853 CA VAL A 57 3.758 -9.260 -21.452 1.00 41.02 C ATOM 854 C VAL A 57 2.862 -8.027 -21.475 1.00 0.25 C ATOM 855 O VAL A 57 2.311 -7.628 -20.448 1.00 62.34 O ATOM 856 CB VAL A 57 2.979 -10.457 -22.028 1.00 62.43 C ATOM 857 CG1 VAL A 57 3.894 -11.662 -22.190 1.00 0.22 C ATOM 858 CG2 VAL A 57 1.790 -10.796 -21.141 1.00 44.44 C ATOM 0 H VAL A 57 3.501 -9.612 -19.401 1.00 62.24 H new ATOM 0 HA VAL A 57 4.638 -9.078 -22.069 1.00 41.02 H new ATOM 0 HB VAL A 57 2.602 -10.182 -23.013 1.00 62.43 H new ATOM 0 HG11 VAL A 57 3.326 -12.498 -22.598 1.00 0.22 H new ATOM 0 HG12 VAL A 57 4.709 -11.411 -22.869 1.00 0.22 H new ATOM 0 HG13 VAL A 57 4.303 -11.941 -21.219 1.00 0.22 H new ATOM 0 HG21 VAL A 57 1.251 -11.644 -21.563 1.00 44.44 H new ATOM 0 HG22 VAL A 57 2.143 -11.051 -20.142 1.00 44.44 H new ATOM 0 HG23 VAL A 57 1.123 -9.936 -21.082 1.00 44.44 H new