USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 353 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 169:sc= -0.0969 (180deg=-0.234) 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 -49:sc= 0.44 USER MOD Single : A 27 GLN : amide:sc= -0.125 K(o=-0.12,f=-2.4!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -1.5 K(o=-1.5,f=-9.3!) USER MOD Single : A 30 TYR OH : rot -133:sc= 0.0554 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -161:sc= -0.0274 (180deg=-0.226) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N ALA A 2 2.733 -1.714 -2.832 1.00 2.32 N ATOM 13 CA ALA A 2 3.240 -3.012 -3.258 1.00 20.34 C ATOM 14 C ALA A 2 4.721 -2.934 -3.612 1.00 60.24 C ATOM 15 O ALA A 2 5.243 -1.860 -3.911 1.00 51.23 O ATOM 16 CB ALA A 2 2.438 -3.529 -4.443 1.00 30.12 C ATOM 0 HA ALA A 2 3.129 -3.708 -2.427 1.00 20.34 H new ATOM 0 HB1 ALA A 2 2.828 -4.499 -4.751 1.00 30.12 H new ATOM 0 HB2 ALA A 2 1.391 -3.633 -4.157 1.00 30.12 H new ATOM 0 HB3 ALA A 2 2.519 -2.826 -5.272 1.00 30.12 H new ATOM 22 N LYS A 3 5.394 -4.079 -3.577 1.00 23.13 N ATOM 23 CA LYS A 3 6.816 -4.141 -3.895 1.00 31.51 C ATOM 24 C LYS A 3 7.118 -5.326 -4.808 1.00 13.15 C ATOM 25 O LYS A 3 6.236 -6.131 -5.108 1.00 11.23 O ATOM 26 CB LYS A 3 7.643 -4.249 -2.612 1.00 35.34 C ATOM 27 CG LYS A 3 7.190 -5.368 -1.689 1.00 45.00 C ATOM 28 CD LYS A 3 8.275 -5.741 -0.692 1.00 72.32 C ATOM 29 CE LYS A 3 8.370 -4.724 0.435 1.00 70.32 C ATOM 30 NZ LYS A 3 9.389 -5.113 1.448 1.00 25.22 N ATOM 0 H LYS A 3 4.978 -4.977 -3.332 1.00 23.13 H new ATOM 0 HA LYS A 3 7.086 -3.223 -4.418 1.00 31.51 H new ATOM 0 HB2 LYS A 3 8.689 -4.408 -2.876 1.00 35.34 H new ATOM 0 HB3 LYS A 3 7.590 -3.302 -2.075 1.00 35.34 H new ATOM 0 HG2 LYS A 3 6.293 -5.058 -1.153 1.00 45.00 H new ATOM 0 HG3 LYS A 3 6.922 -6.243 -2.281 1.00 45.00 H new ATOM 0 HD2 LYS A 3 8.066 -6.727 -0.277 1.00 72.32 H new ATOM 0 HD3 LYS A 3 9.234 -5.808 -1.205 1.00 72.32 H new ATOM 0 HE2 LYS A 3 8.622 -3.747 0.022 1.00 70.32 H new ATOM 0 HE3 LYS A 3 7.398 -4.625 0.917 1.00 70.32 H new ATOM 0 HZ1 LYS A 3 9.423 -4.395 2.199 1.00 25.22 H new ATOM 0 HZ2 LYS A 3 9.135 -6.033 1.860 1.00 25.22 H new ATOM 0 HZ3 LYS A 3 10.322 -5.183 0.993 1.00 25.22 H new ATOM 44 N ASP A 4 8.368 -5.427 -5.244 1.00 43.31 N ATOM 45 CA ASP A 4 8.787 -6.515 -6.120 1.00 52.44 C ATOM 46 C ASP A 4 8.469 -7.869 -5.495 1.00 30.21 C ATOM 47 O ASP A 4 8.629 -8.061 -4.290 1.00 54.22 O ATOM 48 CB ASP A 4 10.284 -6.414 -6.415 1.00 3.42 C ATOM 49 CG ASP A 4 10.690 -7.217 -7.635 1.00 0.12 C ATOM 50 OD1 ASP A 4 10.218 -6.890 -8.744 1.00 3.14 O ATOM 51 OD2 ASP A 4 11.479 -8.173 -7.481 1.00 34.24 O ATOM 0 H ASP A 4 9.110 -4.769 -5.005 1.00 43.31 H new ATOM 0 HA ASP A 4 8.234 -6.428 -7.055 1.00 52.44 H new ATOM 0 HB2 ASP A 4 10.552 -5.368 -6.567 1.00 3.42 H new ATOM 0 HB3 ASP A 4 10.846 -6.765 -5.549 1.00 3.42 H new ATOM 56 N GLY A 5 8.017 -8.806 -6.323 1.00 32.43 N ATOM 57 CA GLY A 5 7.682 -10.131 -5.832 1.00 43.33 C ATOM 58 C GLY A 5 6.206 -10.279 -5.523 1.00 52.34 C ATOM 59 O GLY A 5 5.688 -11.393 -5.454 1.00 72.43 O ATOM 0 H GLY A 5 7.877 -8.672 -7.324 1.00 32.43 H new ATOM 0 HA2 GLY A 5 7.971 -10.874 -6.575 1.00 43.33 H new ATOM 0 HA3 GLY A 5 8.261 -10.339 -4.932 1.00 43.33 H new ATOM 63 N ASP A 6 5.527 -9.153 -5.335 1.00 54.44 N ATOM 64 CA ASP A 6 4.100 -9.162 -5.031 1.00 44.42 C ATOM 65 C ASP A 6 3.293 -9.659 -6.226 1.00 30.20 C ATOM 66 O ASP A 6 3.493 -9.210 -7.355 1.00 25.15 O ATOM 67 CB ASP A 6 3.634 -7.761 -4.632 1.00 55.21 C ATOM 68 CG ASP A 6 4.083 -7.376 -3.236 1.00 62.43 C ATOM 69 OD1 ASP A 6 5.171 -7.826 -2.819 1.00 12.10 O ATOM 70 OD2 ASP A 6 3.347 -6.627 -2.561 1.00 1.22 O ATOM 0 H ASP A 6 5.941 -8.222 -5.388 1.00 54.44 H new ATOM 0 HA ASP A 6 3.935 -9.843 -4.196 1.00 44.42 H new ATOM 0 HB2 ASP A 6 4.021 -7.035 -5.348 1.00 55.21 H new ATOM 0 HB3 ASP A 6 2.546 -7.714 -4.686 1.00 55.21 H new ATOM 75 N VAL A 7 2.380 -10.591 -5.970 1.00 52.31 N ATOM 76 CA VAL A 7 1.542 -11.150 -7.024 1.00 51.11 C ATOM 77 C VAL A 7 0.085 -11.234 -6.582 1.00 3.50 C ATOM 78 O VAL A 7 -0.232 -11.018 -5.413 1.00 4.42 O ATOM 79 CB VAL A 7 2.023 -12.553 -7.438 1.00 73.32 C ATOM 80 CG1 VAL A 7 3.442 -12.493 -7.982 1.00 1.05 C ATOM 81 CG2 VAL A 7 1.933 -13.515 -6.263 1.00 3.12 C ATOM 0 H VAL A 7 2.202 -10.975 -5.042 1.00 52.31 H new ATOM 0 HA VAL A 7 1.621 -10.480 -7.880 1.00 51.11 H new ATOM 0 HB VAL A 7 1.372 -12.922 -8.231 1.00 73.32 H new ATOM 0 HG11 VAL A 7 3.764 -13.494 -8.269 1.00 1.05 H new ATOM 0 HG12 VAL A 7 3.470 -11.839 -8.853 1.00 1.05 H new ATOM 0 HG13 VAL A 7 4.110 -12.103 -7.214 1.00 1.05 H new ATOM 0 HG21 VAL A 7 2.277 -14.502 -6.573 1.00 3.12 H new ATOM 0 HG22 VAL A 7 2.559 -13.153 -5.447 1.00 3.12 H new ATOM 0 HG23 VAL A 7 0.899 -13.581 -5.925 1.00 3.12 H new ATOM 91 N GLU A 8 -0.797 -11.549 -7.525 1.00 43.14 N ATOM 92 CA GLU A 8 -2.221 -11.661 -7.232 1.00 43.21 C ATOM 93 C GLU A 8 -2.725 -13.073 -7.516 1.00 55.43 C ATOM 94 O GLU A 8 -2.363 -13.683 -8.521 1.00 41.43 O ATOM 95 CB GLU A 8 -3.015 -10.647 -8.058 1.00 73.34 C ATOM 96 CG GLU A 8 -3.127 -9.281 -7.402 1.00 74.43 C ATOM 97 CD GLU A 8 -4.229 -8.432 -8.007 1.00 22.42 C ATOM 98 OE1 GLU A 8 -5.294 -8.993 -8.339 1.00 53.10 O ATOM 99 OE2 GLU A 8 -4.026 -7.209 -8.148 1.00 4.51 O ATOM 0 H GLU A 8 -0.551 -11.731 -8.498 1.00 43.14 H new ATOM 0 HA GLU A 8 -2.367 -11.449 -6.173 1.00 43.21 H new ATOM 0 HB2 GLU A 8 -2.541 -10.535 -9.033 1.00 73.34 H new ATOM 0 HB3 GLU A 8 -4.017 -11.039 -8.234 1.00 73.34 H new ATOM 0 HG2 GLU A 8 -3.315 -9.408 -6.336 1.00 74.43 H new ATOM 0 HG3 GLU A 8 -2.176 -8.757 -7.497 1.00 74.43 H new ATOM 106 N GLY A 9 -3.565 -13.586 -6.622 1.00 41.00 N ATOM 107 CA GLY A 9 -4.106 -14.922 -6.793 1.00 44.24 C ATOM 108 C GLY A 9 -4.008 -15.753 -5.530 1.00 30.32 C ATOM 109 O GLY A 9 -3.781 -15.235 -4.436 1.00 71.32 O ATOM 0 H GLY A 9 -3.880 -13.100 -5.782 1.00 41.00 H new ATOM 0 HA2 GLY A 9 -5.150 -14.852 -7.098 1.00 44.24 H new ATOM 0 HA3 GLY A 9 -3.572 -15.426 -7.598 1.00 44.24 H new ATOM 113 N PRO A 10 -4.184 -17.075 -5.672 1.00 24.42 N ATOM 114 CA PRO A 10 -4.120 -18.008 -4.543 1.00 22.22 C ATOM 115 C PRO A 10 -2.705 -18.156 -3.992 1.00 75.24 C ATOM 116 O PRO A 10 -1.738 -18.216 -4.750 1.00 44.30 O ATOM 117 CB PRO A 10 -4.599 -19.330 -5.147 1.00 74.23 C ATOM 118 CG PRO A 10 -4.292 -19.216 -6.601 1.00 1.25 C ATOM 119 CD PRO A 10 -4.458 -17.762 -6.946 1.00 5.44 C ATOM 0 HA PRO A 10 -4.720 -17.667 -3.699 1.00 22.22 H new ATOM 0 HB2 PRO A 10 -4.084 -20.180 -4.699 1.00 74.23 H new ATOM 0 HB3 PRO A 10 -5.665 -19.479 -4.978 1.00 74.23 H new ATOM 0 HG2 PRO A 10 -3.278 -19.554 -6.813 1.00 1.25 H new ATOM 0 HG3 PRO A 10 -4.965 -19.837 -7.192 1.00 1.25 H new ATOM 0 HD2 PRO A 10 -3.763 -17.453 -7.727 1.00 5.44 H new ATOM 0 HD3 PRO A 10 -5.463 -17.548 -7.310 1.00 5.44 H new ATOM 127 N ALA A 11 -2.593 -18.215 -2.669 1.00 75.54 N ATOM 128 CA ALA A 11 -1.297 -18.359 -2.018 1.00 74.22 C ATOM 129 C ALA A 11 -0.603 -19.644 -2.455 1.00 63.34 C ATOM 130 O ALA A 11 -1.145 -20.738 -2.302 1.00 53.24 O ATOM 131 CB ALA A 11 -1.461 -18.334 -0.506 1.00 10.33 C ATOM 0 H ALA A 11 -3.384 -18.165 -2.027 1.00 75.54 H new ATOM 0 HA ALA A 11 -0.671 -17.519 -2.319 1.00 74.22 H new ATOM 0 HB1 ALA A 11 -0.485 -18.443 -0.032 1.00 10.33 H new ATOM 0 HB2 ALA A 11 -1.908 -17.387 -0.204 1.00 10.33 H new ATOM 0 HB3 ALA A 11 -2.108 -19.155 -0.197 1.00 10.33 H new ATOM 137 N GLY A 12 0.602 -19.505 -3.002 1.00 14.55 N ATOM 138 CA GLY A 12 1.350 -20.663 -3.453 1.00 41.34 C ATOM 139 C GLY A 12 1.379 -20.781 -4.964 1.00 75.33 C ATOM 140 O GLY A 12 1.741 -21.826 -5.506 1.00 31.10 O ATOM 0 H GLY A 12 1.072 -18.611 -3.140 1.00 14.55 H new ATOM 0 HA2 GLY A 12 2.371 -20.601 -3.077 1.00 41.34 H new ATOM 0 HA3 GLY A 12 0.908 -21.565 -3.029 1.00 41.34 H new ATOM 144 N CYS A 13 0.994 -19.709 -5.648 1.00 12.43 N ATOM 145 CA CYS A 13 0.974 -19.696 -7.105 1.00 62.44 C ATOM 146 C CYS A 13 2.382 -19.521 -7.667 1.00 23.41 C ATOM 147 O CYS A 13 3.369 -19.599 -6.935 1.00 1.22 O ATOM 148 CB CYS A 13 0.067 -18.575 -7.615 1.00 0.43 C ATOM 149 SG CYS A 13 0.751 -16.902 -7.383 1.00 20.22 S ATOM 0 H CYS A 13 0.691 -18.836 -5.215 1.00 12.43 H new ATOM 0 HA CYS A 13 0.582 -20.654 -7.446 1.00 62.44 H new ATOM 0 HB2 CYS A 13 -0.127 -18.733 -8.676 1.00 0.43 H new ATOM 0 HB3 CYS A 13 -0.893 -18.638 -7.103 1.00 0.43 H new ATOM 154 N LYS A 14 2.468 -19.285 -8.972 1.00 14.34 N ATOM 155 CA LYS A 14 3.753 -19.097 -9.633 1.00 43.21 C ATOM 156 C LYS A 14 4.125 -17.619 -9.690 1.00 3.45 C ATOM 157 O LYS A 14 3.276 -16.746 -9.508 1.00 35.31 O ATOM 158 CB LYS A 14 3.712 -19.677 -11.048 1.00 73.54 C ATOM 159 CG LYS A 14 4.382 -21.035 -11.169 1.00 4.11 C ATOM 160 CD LYS A 14 3.796 -22.036 -10.187 1.00 41.32 C ATOM 161 CE LYS A 14 3.611 -23.402 -10.829 1.00 34.35 C ATOM 162 NZ LYS A 14 2.297 -23.516 -11.521 1.00 22.40 N ATOM 0 H LYS A 14 1.661 -19.219 -9.593 1.00 14.34 H new ATOM 0 HA LYS A 14 4.511 -19.623 -9.053 1.00 43.21 H new ATOM 0 HB2 LYS A 14 2.673 -19.764 -11.366 1.00 73.54 H new ATOM 0 HB3 LYS A 14 4.197 -18.980 -11.731 1.00 73.54 H new ATOM 0 HG2 LYS A 14 4.265 -21.410 -12.186 1.00 4.11 H new ATOM 0 HG3 LYS A 14 5.452 -20.931 -10.989 1.00 4.11 H new ATOM 0 HD2 LYS A 14 4.452 -22.125 -9.321 1.00 41.32 H new ATOM 0 HD3 LYS A 14 2.836 -21.671 -9.823 1.00 41.32 H new ATOM 0 HE2 LYS A 14 4.415 -23.579 -11.544 1.00 34.35 H new ATOM 0 HE3 LYS A 14 3.688 -24.176 -10.065 1.00 34.35 H new ATOM 0 HZ1 LYS A 14 2.283 -24.381 -12.099 1.00 22.40 H new ATOM 0 HZ2 LYS A 14 1.535 -23.559 -10.814 1.00 22.40 H new ATOM 0 HZ3 LYS A 14 2.154 -22.688 -12.134 1.00 22.40 H new ATOM 176 N LYS A 15 5.400 -17.343 -9.944 1.00 21.22 N ATOM 177 CA LYS A 15 5.885 -15.971 -10.027 1.00 50.33 C ATOM 178 C LYS A 15 6.715 -15.763 -11.290 1.00 50.20 C ATOM 179 O LYS A 15 6.962 -16.704 -12.044 1.00 75.14 O ATOM 180 CB LYS A 15 6.721 -15.627 -8.792 1.00 60.43 C ATOM 181 CG LYS A 15 5.890 -15.369 -7.548 1.00 32.55 C ATOM 182 CD LYS A 15 6.640 -15.760 -6.285 1.00 71.42 C ATOM 183 CE LYS A 15 5.788 -15.551 -5.043 1.00 13.30 C ATOM 184 NZ LYS A 15 6.621 -15.320 -3.831 1.00 5.41 N ATOM 0 H LYS A 15 6.117 -18.053 -10.096 1.00 21.22 H new ATOM 0 HA LYS A 15 5.020 -15.309 -10.068 1.00 50.33 H new ATOM 0 HB2 LYS A 15 7.413 -16.445 -8.593 1.00 60.43 H new ATOM 0 HB3 LYS A 15 7.324 -14.744 -9.006 1.00 60.43 H new ATOM 0 HG2 LYS A 15 5.622 -14.314 -7.501 1.00 32.55 H new ATOM 0 HG3 LYS A 15 4.959 -15.932 -7.608 1.00 32.55 H new ATOM 0 HD2 LYS A 15 6.942 -16.806 -6.349 1.00 71.42 H new ATOM 0 HD3 LYS A 15 7.553 -15.169 -6.205 1.00 71.42 H new ATOM 0 HE2 LYS A 15 5.126 -14.699 -5.196 1.00 13.30 H new ATOM 0 HE3 LYS A 15 5.154 -16.424 -4.887 1.00 13.30 H new ATOM 0 HZ1 LYS A 15 6.003 -15.182 -3.006 1.00 5.41 H new ATOM 0 HZ2 LYS A 15 7.235 -16.144 -3.670 1.00 5.41 H new ATOM 0 HZ3 LYS A 15 7.208 -14.473 -3.969 1.00 5.41 H new ATOM 198 N TYR A 16 7.144 -14.526 -11.513 1.00 43.31 N ATOM 199 CA TYR A 16 7.946 -14.195 -12.685 1.00 40.41 C ATOM 200 C TYR A 16 9.154 -15.119 -12.797 1.00 64.24 C ATOM 201 O TYR A 16 9.797 -15.444 -11.798 1.00 53.15 O ATOM 202 CB TYR A 16 8.409 -12.738 -12.618 1.00 33.23 C ATOM 203 CG TYR A 16 9.194 -12.296 -13.831 1.00 44.33 C ATOM 204 CD1 TYR A 16 8.551 -11.973 -15.020 1.00 31.40 C ATOM 205 CD2 TYR A 16 10.580 -12.201 -13.790 1.00 12.31 C ATOM 206 CE1 TYR A 16 9.265 -11.569 -16.132 1.00 34.23 C ATOM 207 CE2 TYR A 16 11.301 -11.796 -14.896 1.00 64.02 C ATOM 208 CZ TYR A 16 10.639 -11.482 -16.065 1.00 4.43 C ATOM 209 OH TYR A 16 11.355 -11.080 -17.169 1.00 52.53 O ATOM 0 H TYR A 16 6.950 -13.736 -10.898 1.00 43.31 H new ATOM 0 HA TYR A 16 7.324 -14.331 -13.569 1.00 40.41 H new ATOM 0 HB2 TYR A 16 7.537 -12.093 -12.505 1.00 33.23 H new ATOM 0 HB3 TYR A 16 9.024 -12.601 -11.728 1.00 33.23 H new ATOM 0 HD1 TYR A 16 7.474 -12.039 -15.076 1.00 31.40 H new ATOM 0 HD2 TYR A 16 11.102 -12.448 -12.877 1.00 12.31 H new ATOM 0 HE1 TYR A 16 8.749 -11.323 -17.048 1.00 34.23 H new ATOM 0 HE2 TYR A 16 12.378 -11.725 -14.846 1.00 64.02 H new ATOM 0 HH TYR A 16 12.311 -11.071 -16.953 1.00 52.53 H new ATOM 219 N ASP A 17 9.458 -15.539 -14.021 1.00 1.24 N ATOM 220 CA ASP A 17 10.590 -16.425 -14.266 1.00 2.30 C ATOM 221 C ASP A 17 10.437 -17.729 -13.491 1.00 23.55 C ATOM 222 O ASP A 17 11.315 -18.110 -12.715 1.00 54.50 O ATOM 223 CB ASP A 17 11.899 -15.735 -13.876 1.00 34.34 C ATOM 224 CG ASP A 17 12.431 -14.838 -14.976 1.00 20.42 C ATOM 225 OD1 ASP A 17 11.705 -14.623 -15.968 1.00 51.33 O ATOM 226 OD2 ASP A 17 13.574 -14.353 -14.845 1.00 4.23 O ATOM 0 H ASP A 17 8.936 -15.280 -14.858 1.00 1.24 H new ATOM 0 HA ASP A 17 10.614 -16.657 -15.331 1.00 2.30 H new ATOM 0 HB2 ASP A 17 11.740 -15.144 -12.974 1.00 34.34 H new ATOM 0 HB3 ASP A 17 12.646 -16.491 -13.634 1.00 34.34 H new ATOM 231 N VAL A 18 9.316 -18.411 -13.705 1.00 24.35 N ATOM 232 CA VAL A 18 9.048 -19.673 -13.026 1.00 31.51 C ATOM 233 C VAL A 18 8.179 -20.585 -13.885 1.00 34.14 C ATOM 234 O VAL A 18 7.270 -20.123 -14.574 1.00 32.05 O ATOM 235 CB VAL A 18 8.352 -19.445 -11.671 1.00 75.21 C ATOM 236 CG1 VAL A 18 8.060 -20.774 -10.990 1.00 0.41 C ATOM 237 CG2 VAL A 18 9.202 -18.554 -10.779 1.00 23.44 C ATOM 0 H VAL A 18 8.579 -18.111 -14.343 1.00 24.35 H new ATOM 0 HA VAL A 18 10.012 -20.151 -12.854 1.00 31.51 H new ATOM 0 HB VAL A 18 7.403 -18.940 -11.850 1.00 75.21 H new ATOM 0 HG11 VAL A 18 7.568 -20.593 -10.034 1.00 0.41 H new ATOM 0 HG12 VAL A 18 7.408 -21.373 -11.626 1.00 0.41 H new ATOM 0 HG13 VAL A 18 8.994 -21.310 -10.822 1.00 0.41 H new ATOM 0 HG21 VAL A 18 8.695 -18.404 -9.826 1.00 23.44 H new ATOM 0 HG22 VAL A 18 10.168 -19.028 -10.605 1.00 23.44 H new ATOM 0 HG23 VAL A 18 9.353 -17.590 -11.266 1.00 23.44 H new ATOM 247 N GLU A 19 8.464 -21.883 -13.837 1.00 42.44 N ATOM 248 CA GLU A 19 7.708 -22.859 -14.612 1.00 72.30 C ATOM 249 C GLU A 19 6.288 -23.001 -14.071 1.00 22.54 C ATOM 250 O GLU A 19 6.014 -22.665 -12.918 1.00 25.50 O ATOM 251 CB GLU A 19 8.412 -24.217 -14.590 1.00 24.35 C ATOM 252 CG GLU A 19 8.744 -24.754 -15.972 1.00 33.12 C ATOM 253 CD GLU A 19 9.178 -26.207 -15.945 1.00 14.20 C ATOM 254 OE1 GLU A 19 10.379 -26.462 -15.721 1.00 65.33 O ATOM 255 OE2 GLU A 19 8.316 -27.088 -16.148 1.00 2.23 O ATOM 0 H GLU A 19 9.212 -22.282 -13.270 1.00 42.44 H new ATOM 0 HA GLU A 19 7.653 -22.503 -15.641 1.00 72.30 H new ATOM 0 HB2 GLU A 19 9.332 -24.130 -14.013 1.00 24.35 H new ATOM 0 HB3 GLU A 19 7.778 -24.937 -14.073 1.00 24.35 H new ATOM 0 HG2 GLU A 19 7.871 -24.651 -16.617 1.00 33.12 H new ATOM 0 HG3 GLU A 19 9.538 -24.150 -16.411 1.00 33.12 H new ATOM 262 N CYS A 20 5.388 -23.501 -14.911 1.00 22.32 N ATOM 263 CA CYS A 20 3.996 -23.688 -14.519 1.00 43.32 C ATOM 264 C CYS A 20 3.340 -24.787 -15.350 1.00 0.30 C ATOM 265 O CYS A 20 3.953 -25.337 -16.265 1.00 73.11 O ATOM 266 CB CYS A 20 3.220 -22.379 -14.680 1.00 31.22 C ATOM 267 SG CYS A 20 3.134 -21.772 -16.395 1.00 13.50 S ATOM 0 H CYS A 20 5.598 -23.784 -15.868 1.00 22.32 H new ATOM 0 HA CYS A 20 3.976 -23.988 -13.471 1.00 43.32 H new ATOM 0 HB2 CYS A 20 2.206 -22.521 -14.305 1.00 31.22 H new ATOM 0 HB3 CYS A 20 3.685 -21.614 -14.058 1.00 31.22 H new ATOM 272 N ASP A 21 2.091 -25.100 -15.025 1.00 31.25 N ATOM 273 CA ASP A 21 1.350 -26.132 -15.741 1.00 21.11 C ATOM 274 C ASP A 21 0.361 -25.510 -16.722 1.00 4.54 C ATOM 275 O ASP A 21 -0.231 -24.467 -16.443 1.00 50.04 O ATOM 276 CB ASP A 21 0.609 -27.036 -14.754 1.00 53.44 C ATOM 277 CG ASP A 21 0.574 -28.482 -15.208 1.00 12.15 C ATOM 278 OD1 ASP A 21 1.653 -29.104 -15.287 1.00 62.43 O ATOM 279 OD2 ASP A 21 -0.533 -28.991 -15.483 1.00 61.13 O ATOM 0 H ASP A 21 1.570 -24.654 -14.270 1.00 31.25 H new ATOM 0 HA ASP A 21 2.064 -26.732 -16.305 1.00 21.11 H new ATOM 0 HB2 ASP A 21 1.091 -26.976 -13.778 1.00 53.44 H new ATOM 0 HB3 ASP A 21 -0.411 -26.673 -14.628 1.00 53.44 H new ATOM 284 N SER A 22 0.189 -26.155 -17.871 1.00 20.34 N ATOM 285 CA SER A 22 -0.724 -25.662 -18.895 1.00 71.30 C ATOM 286 C SER A 22 -0.341 -24.251 -19.331 1.00 31.33 C ATOM 287 O SER A 22 -1.170 -23.502 -19.846 1.00 22.11 O ATOM 288 CB SER A 22 -2.163 -25.675 -18.375 1.00 3.34 C ATOM 289 OG SER A 22 -3.088 -25.472 -19.428 1.00 51.14 O ATOM 0 H SER A 22 0.670 -27.020 -18.116 1.00 20.34 H new ATOM 0 HA SER A 22 -0.652 -26.322 -19.759 1.00 71.30 H new ATOM 0 HB2 SER A 22 -2.367 -26.627 -17.886 1.00 3.34 H new ATOM 0 HB3 SER A 22 -2.288 -24.897 -17.622 1.00 3.34 H new ATOM 0 HG SER A 22 -2.811 -24.698 -19.962 1.00 51.14 H new ATOM 295 N GLY A 23 0.923 -23.896 -19.119 1.00 53.14 N ATOM 296 CA GLY A 23 1.395 -22.576 -19.495 1.00 71.14 C ATOM 297 C GLY A 23 0.590 -21.466 -18.849 1.00 31.43 C ATOM 298 O GLY A 23 0.543 -20.347 -19.358 1.00 64.44 O ATOM 0 H GLY A 23 1.628 -24.498 -18.694 1.00 53.14 H new ATOM 0 HA2 GLY A 23 2.442 -22.474 -19.211 1.00 71.14 H new ATOM 0 HA3 GLY A 23 1.347 -22.472 -20.579 1.00 71.14 H new ATOM 302 N GLU A 24 -0.047 -21.777 -17.724 1.00 22.31 N ATOM 303 CA GLU A 24 -0.856 -20.797 -17.009 1.00 21.20 C ATOM 304 C GLU A 24 -0.063 -20.164 -15.870 1.00 24.05 C ATOM 305 O GLU A 24 0.505 -20.863 -15.030 1.00 5.02 O ATOM 306 CB GLU A 24 -2.124 -21.454 -16.459 1.00 0.40 C ATOM 307 CG GLU A 24 -3.208 -20.459 -16.079 1.00 31.23 C ATOM 308 CD GLU A 24 -4.488 -21.136 -15.627 1.00 4.25 C ATOM 309 OE1 GLU A 24 -4.423 -21.962 -14.692 1.00 42.01 O ATOM 310 OE2 GLU A 24 -5.553 -20.840 -16.207 1.00 0.24 O ATOM 0 H GLU A 24 -0.018 -22.699 -17.289 1.00 22.31 H new ATOM 0 HA GLU A 24 -1.137 -20.013 -17.712 1.00 21.20 H new ATOM 0 HB2 GLU A 24 -2.520 -22.142 -17.206 1.00 0.40 H new ATOM 0 HB3 GLU A 24 -1.865 -22.048 -15.583 1.00 0.40 H new ATOM 0 HG2 GLU A 24 -2.841 -19.814 -15.281 1.00 31.23 H new ATOM 0 HG3 GLU A 24 -3.423 -19.817 -16.933 1.00 31.23 H new ATOM 317 N CYS A 25 -0.028 -18.836 -15.847 1.00 43.14 N ATOM 318 CA CYS A 25 0.696 -18.106 -14.813 1.00 70.52 C ATOM 319 C CYS A 25 -0.271 -17.462 -13.824 1.00 71.12 C ATOM 320 O CYS A 25 -1.483 -17.450 -14.042 1.00 50.43 O ATOM 321 CB CYS A 25 1.587 -17.035 -15.444 1.00 52.43 C ATOM 322 SG CYS A 25 2.902 -17.697 -16.517 1.00 34.51 S ATOM 0 H CYS A 25 -0.493 -18.243 -16.534 1.00 43.14 H new ATOM 0 HA CYS A 25 1.322 -18.816 -14.272 1.00 70.52 H new ATOM 0 HB2 CYS A 25 0.964 -16.357 -16.027 1.00 52.43 H new ATOM 0 HB3 CYS A 25 2.044 -16.444 -14.650 1.00 52.43 H new ATOM 327 N CYS A 26 0.273 -16.927 -12.736 1.00 61.42 N ATOM 328 CA CYS A 26 -0.540 -16.281 -11.713 1.00 25.12 C ATOM 329 C CYS A 26 -1.412 -15.187 -12.322 1.00 31.24 C ATOM 330 O CYS A 26 -1.256 -14.835 -13.490 1.00 55.33 O ATOM 331 CB CYS A 26 0.354 -15.688 -10.622 1.00 0.12 C ATOM 332 SG CYS A 26 -0.275 -15.934 -8.930 1.00 53.20 S ATOM 0 H CYS A 26 1.274 -16.928 -12.540 1.00 61.42 H new ATOM 0 HA CYS A 26 -1.191 -17.035 -11.271 1.00 25.12 H new ATOM 0 HB2 CYS A 26 1.346 -16.134 -10.698 1.00 0.12 H new ATOM 0 HB3 CYS A 26 0.470 -14.619 -10.803 1.00 0.12 H new ATOM 337 N GLN A 27 -2.329 -14.655 -11.520 1.00 73.12 N ATOM 338 CA GLN A 27 -3.227 -13.602 -11.980 1.00 44.13 C ATOM 339 C GLN A 27 -2.439 -12.392 -12.472 1.00 60.13 C ATOM 340 O GLN A 27 -2.493 -12.040 -13.651 1.00 11.23 O ATOM 341 CB GLN A 27 -4.176 -13.184 -10.856 1.00 20.41 C ATOM 342 CG GLN A 27 -4.835 -14.358 -10.149 1.00 2.32 C ATOM 343 CD GLN A 27 -5.517 -15.311 -11.111 1.00 3.43 C ATOM 344 OE1 GLN A 27 -4.860 -16.096 -11.794 1.00 60.53 O ATOM 345 NE2 GLN A 27 -6.842 -15.246 -11.169 1.00 22.13 N ATOM 0 H GLN A 27 -2.470 -14.936 -10.549 1.00 73.12 H new ATOM 0 HA GLN A 27 -3.812 -13.996 -12.812 1.00 44.13 H new ATOM 0 HB2 GLN A 27 -3.623 -12.594 -10.125 1.00 20.41 H new ATOM 0 HB3 GLN A 27 -4.951 -12.537 -11.267 1.00 20.41 H new ATOM 0 HG2 GLN A 27 -4.083 -14.902 -9.577 1.00 2.32 H new ATOM 0 HG3 GLN A 27 -5.568 -13.982 -9.435 1.00 2.32 H new ATOM 0 HE21 GLN A 27 -7.346 -14.579 -10.584 1.00 22.13 H new ATOM 0 HE22 GLN A 27 -7.356 -15.863 -11.798 1.00 22.13 H new ATOM 354 N LYS A 28 -1.707 -11.759 -11.562 1.00 12.31 N ATOM 355 CA LYS A 28 -0.907 -10.588 -11.902 1.00 61.31 C ATOM 356 C LYS A 28 0.318 -10.486 -10.999 1.00 43.13 C ATOM 357 O LYS A 28 0.401 -11.159 -9.972 1.00 60.15 O ATOM 358 CB LYS A 28 -1.750 -9.316 -11.782 1.00 64.54 C ATOM 359 CG LYS A 28 -2.806 -9.182 -12.866 1.00 24.42 C ATOM 360 CD LYS A 28 -3.607 -7.901 -12.708 1.00 33.35 C ATOM 361 CE LYS A 28 -4.882 -8.136 -11.912 1.00 31.23 C ATOM 362 NZ LYS A 28 -5.895 -7.074 -12.161 1.00 54.12 N ATOM 0 H LYS A 28 -1.651 -12.037 -10.582 1.00 12.31 H new ATOM 0 HA LYS A 28 -0.569 -10.696 -12.933 1.00 61.31 H new ATOM 0 HB2 LYS A 28 -2.238 -9.304 -10.807 1.00 64.54 H new ATOM 0 HB3 LYS A 28 -1.091 -8.449 -11.819 1.00 64.54 H new ATOM 0 HG2 LYS A 28 -2.327 -9.195 -13.845 1.00 24.42 H new ATOM 0 HG3 LYS A 28 -3.478 -10.039 -12.829 1.00 24.42 H new ATOM 0 HD2 LYS A 28 -2.997 -7.149 -12.207 1.00 33.35 H new ATOM 0 HD3 LYS A 28 -3.859 -7.504 -13.692 1.00 33.35 H new ATOM 0 HE2 LYS A 28 -5.301 -9.107 -12.176 1.00 31.23 H new ATOM 0 HE3 LYS A 28 -4.645 -8.170 -10.849 1.00 31.23 H new ATOM 0 HZ1 LYS A 28 -6.749 -7.270 -11.600 1.00 54.12 H new ATOM 0 HZ2 LYS A 28 -5.505 -6.150 -11.885 1.00 54.12 H new ATOM 0 HZ3 LYS A 28 -6.140 -7.058 -13.172 1.00 54.12 H new ATOM 376 N GLN A 29 1.266 -9.639 -11.389 1.00 14.22 N ATOM 377 CA GLN A 29 2.486 -9.449 -10.613 1.00 55.31 C ATOM 378 C GLN A 29 2.994 -8.016 -10.740 1.00 35.20 C ATOM 379 O GLN A 29 2.937 -7.420 -11.816 1.00 11.13 O ATOM 380 CB GLN A 29 3.566 -10.428 -11.074 1.00 61.32 C ATOM 381 CG GLN A 29 4.916 -10.200 -10.414 1.00 43.43 C ATOM 382 CD GLN A 29 5.798 -11.432 -10.447 1.00 30.44 C ATOM 383 OE1 GLN A 29 5.316 -12.550 -10.633 1.00 13.03 O ATOM 384 NE2 GLN A 29 7.099 -11.235 -10.265 1.00 74.24 N ATOM 0 H GLN A 29 1.213 -9.074 -12.237 1.00 14.22 H new ATOM 0 HA GLN A 29 2.254 -9.642 -9.565 1.00 55.31 H new ATOM 0 HB2 GLN A 29 3.236 -11.445 -10.864 1.00 61.32 H new ATOM 0 HB3 GLN A 29 3.681 -10.347 -12.155 1.00 61.32 H new ATOM 0 HG2 GLN A 29 5.427 -9.379 -10.916 1.00 43.43 H new ATOM 0 HG3 GLN A 29 4.763 -9.895 -9.379 1.00 43.43 H new ATOM 0 HE21 GLN A 29 7.456 -10.291 -10.114 1.00 74.24 H new ATOM 0 HE22 GLN A 29 7.741 -12.027 -10.276 1.00 74.24 H new ATOM 393 N TYR A 30 3.489 -7.470 -9.635 1.00 41.34 N ATOM 394 CA TYR A 30 4.005 -6.106 -9.622 1.00 54.13 C ATOM 395 C TYR A 30 5.341 -6.022 -10.353 1.00 5.24 C ATOM 396 O TYR A 30 6.403 -6.187 -9.750 1.00 61.43 O ATOM 397 CB TYR A 30 4.165 -5.613 -8.183 1.00 51.33 C ATOM 398 CG TYR A 30 4.148 -4.106 -8.054 1.00 63.31 C ATOM 399 CD1 TYR A 30 3.152 -3.349 -8.658 1.00 11.23 C ATOM 400 CD2 TYR A 30 5.129 -3.440 -7.330 1.00 30.44 C ATOM 401 CE1 TYR A 30 3.133 -1.972 -8.543 1.00 72.21 C ATOM 402 CE2 TYR A 30 5.117 -2.064 -7.208 1.00 60.44 C ATOM 403 CZ TYR A 30 4.117 -1.335 -7.817 1.00 42.31 C ATOM 404 OH TYR A 30 4.103 0.036 -7.700 1.00 14.31 O ATOM 0 H TYR A 30 3.544 -7.951 -8.737 1.00 41.34 H new ATOM 0 HA TYR A 30 3.288 -5.468 -10.140 1.00 54.13 H new ATOM 0 HB2 TYR A 30 3.364 -6.031 -7.573 1.00 51.33 H new ATOM 0 HB3 TYR A 30 5.103 -5.993 -7.780 1.00 51.33 H new ATOM 0 HD1 TYR A 30 2.380 -3.845 -9.227 1.00 11.23 H new ATOM 0 HD2 TYR A 30 5.915 -4.008 -6.854 1.00 30.44 H new ATOM 0 HE1 TYR A 30 2.352 -1.398 -9.019 1.00 72.21 H new ATOM 0 HE2 TYR A 30 5.886 -1.562 -6.639 1.00 60.44 H new ATOM 0 HH TYR A 30 5.002 0.388 -7.870 1.00 14.31 H new ATOM 414 N LEU A 31 5.282 -5.763 -11.654 1.00 53.31 N ATOM 415 CA LEU A 31 6.487 -5.655 -12.469 1.00 31.30 C ATOM 416 C LEU A 31 6.692 -4.223 -12.952 1.00 74.24 C ATOM 417 O LEU A 31 5.760 -3.584 -13.441 1.00 41.40 O ATOM 418 CB LEU A 31 6.402 -6.603 -13.667 1.00 5.11 C ATOM 419 CG LEU A 31 6.788 -8.058 -13.400 1.00 22.21 C ATOM 420 CD1 LEU A 31 5.567 -8.959 -13.490 1.00 35.41 C ATOM 421 CD2 LEU A 31 7.862 -8.513 -14.377 1.00 60.25 C ATOM 0 H LEU A 31 4.412 -5.624 -12.168 1.00 53.31 H new ATOM 0 HA LEU A 31 7.340 -5.935 -11.851 1.00 31.30 H new ATOM 0 HB2 LEU A 31 5.381 -6.583 -14.049 1.00 5.11 H new ATOM 0 HB3 LEU A 31 7.046 -6.216 -14.457 1.00 5.11 H new ATOM 0 HG LEU A 31 7.191 -8.127 -12.390 1.00 22.21 H new ATOM 0 HD11 LEU A 31 5.861 -9.991 -13.297 1.00 35.41 H new ATOM 0 HD12 LEU A 31 4.830 -8.648 -12.750 1.00 35.41 H new ATOM 0 HD13 LEU A 31 5.133 -8.886 -14.487 1.00 35.41 H new ATOM 0 HD21 LEU A 31 8.124 -9.551 -14.172 1.00 60.25 H new ATOM 0 HD22 LEU A 31 7.486 -8.428 -15.397 1.00 60.25 H new ATOM 0 HD23 LEU A 31 8.746 -7.886 -14.263 1.00 60.25 H new ATOM 433 N TRP A 32 7.916 -3.727 -12.815 1.00 32.34 N ATOM 434 CA TRP A 32 8.243 -2.371 -13.240 1.00 1.15 C ATOM 435 C TRP A 32 7.265 -1.363 -12.645 1.00 61.44 C ATOM 436 O TRP A 32 6.797 -0.458 -13.336 1.00 12.45 O ATOM 437 CB TRP A 32 8.229 -2.275 -14.766 1.00 73.30 C ATOM 438 CG TRP A 32 9.478 -2.802 -15.406 1.00 14.20 C ATOM 439 CD1 TRP A 32 9.960 -4.078 -15.335 1.00 53.41 C ATOM 440 CD2 TRP A 32 10.403 -2.065 -16.212 1.00 65.11 C ATOM 441 NE1 TRP A 32 11.130 -4.178 -16.049 1.00 33.34 N ATOM 442 CE2 TRP A 32 11.423 -2.958 -16.597 1.00 11.21 C ATOM 443 CE3 TRP A 32 10.470 -0.739 -16.648 1.00 73.10 C ATOM 444 CZ2 TRP A 32 12.494 -2.565 -17.395 1.00 0.21 C ATOM 445 CZ3 TRP A 32 11.534 -0.350 -17.440 1.00 35.54 C ATOM 446 CH2 TRP A 32 12.534 -1.261 -17.807 1.00 54.52 C ATOM 0 H TRP A 32 8.698 -4.243 -12.413 1.00 32.34 H new ATOM 0 HA TRP A 32 9.244 -2.135 -12.878 1.00 1.15 H new ATOM 0 HB2 TRP A 32 7.372 -2.828 -15.150 1.00 73.30 H new ATOM 0 HB3 TRP A 32 8.092 -1.233 -15.056 1.00 73.30 H new ATOM 0 HD1 TRP A 32 9.491 -4.889 -14.797 1.00 53.41 H new ATOM 0 HE1 TRP A 32 11.690 -5.024 -16.154 1.00 33.34 H new ATOM 0 HE3 TRP A 32 9.704 -0.030 -16.371 1.00 73.10 H new ATOM 0 HZ2 TRP A 32 13.266 -3.265 -17.679 1.00 0.21 H new ATOM 0 HZ3 TRP A 32 11.596 0.673 -17.782 1.00 35.54 H new ATOM 0 HH2 TRP A 32 13.352 -0.927 -18.427 1.00 54.52 H new ATOM 457 N TYR A 33 6.961 -1.526 -11.363 1.00 32.52 N ATOM 458 CA TYR A 33 6.036 -0.632 -10.677 1.00 2.31 C ATOM 459 C TYR A 33 4.679 -0.612 -11.374 1.00 22.03 C ATOM 460 O TYR A 33 4.014 0.422 -11.435 1.00 34.04 O ATOM 461 CB TYR A 33 6.613 0.784 -10.618 1.00 55.03 C ATOM 462 CG TYR A 33 7.623 0.981 -9.511 1.00 41.11 C ATOM 463 CD1 TYR A 33 8.926 0.517 -9.643 1.00 21.44 C ATOM 464 CD2 TYR A 33 7.275 1.631 -8.333 1.00 61.33 C ATOM 465 CE1 TYR A 33 9.853 0.694 -8.633 1.00 72.44 C ATOM 466 CE2 TYR A 33 8.196 1.814 -7.320 1.00 35.54 C ATOM 467 CZ TYR A 33 9.483 1.343 -7.474 1.00 51.12 C ATOM 468 OH TYR A 33 10.402 1.522 -6.466 1.00 43.01 O ATOM 0 H TYR A 33 7.342 -2.269 -10.777 1.00 32.52 H new ATOM 0 HA TYR A 33 5.897 -1.004 -9.662 1.00 2.31 H new ATOM 0 HB2 TYR A 33 7.084 1.015 -11.573 1.00 55.03 H new ATOM 0 HB3 TYR A 33 5.797 1.494 -10.485 1.00 55.03 H new ATOM 0 HD1 TYR A 33 9.219 0.009 -10.550 1.00 21.44 H new ATOM 0 HD2 TYR A 33 6.268 1.999 -8.207 1.00 61.33 H new ATOM 0 HE1 TYR A 33 10.861 0.326 -8.751 1.00 72.44 H new ATOM 0 HE2 TYR A 33 7.910 2.323 -6.412 1.00 35.54 H new ATOM 0 HH TYR A 33 9.981 1.998 -5.720 1.00 43.01 H new ATOM 478 N LYS A 34 4.274 -1.764 -11.898 1.00 42.33 N ATOM 479 CA LYS A 34 2.996 -1.882 -12.590 1.00 21.51 C ATOM 480 C LYS A 34 2.500 -3.325 -12.572 1.00 12.31 C ATOM 481 O LYS A 34 3.242 -4.250 -12.901 1.00 72.20 O ATOM 482 CB LYS A 34 3.127 -1.395 -14.035 1.00 23.14 C ATOM 483 CG LYS A 34 2.926 0.102 -14.192 1.00 4.21 C ATOM 484 CD LYS A 34 2.790 0.496 -15.653 1.00 45.12 C ATOM 485 CE LYS A 34 4.149 0.730 -16.296 1.00 11.50 C ATOM 486 NZ LYS A 34 4.787 1.982 -15.803 1.00 41.41 N ATOM 0 H LYS A 34 4.812 -2.629 -11.857 1.00 42.33 H new ATOM 0 HA LYS A 34 2.270 -1.259 -12.068 1.00 21.51 H new ATOM 0 HB2 LYS A 34 4.114 -1.662 -14.412 1.00 23.14 H new ATOM 0 HB3 LYS A 34 2.398 -1.918 -14.654 1.00 23.14 H new ATOM 0 HG2 LYS A 34 2.034 0.409 -13.647 1.00 4.21 H new ATOM 0 HG3 LYS A 34 3.769 0.632 -13.748 1.00 4.21 H new ATOM 0 HD2 LYS A 34 2.260 -0.288 -16.195 1.00 45.12 H new ATOM 0 HD3 LYS A 34 2.188 1.401 -15.732 1.00 45.12 H new ATOM 0 HE2 LYS A 34 4.801 -0.117 -16.085 1.00 11.50 H new ATOM 0 HE3 LYS A 34 4.034 0.783 -17.379 1.00 11.50 H new ATOM 0 HZ1 LYS A 34 5.529 2.279 -16.469 1.00 41.41 H new ATOM 0 HZ2 LYS A 34 4.069 2.731 -15.728 1.00 41.41 H new ATOM 0 HZ3 LYS A 34 5.209 1.812 -14.868 1.00 41.41 H new ATOM 500 N TRP A 35 1.242 -3.508 -12.187 1.00 51.33 N ATOM 501 CA TRP A 35 0.647 -4.838 -12.128 1.00 53.14 C ATOM 502 C TRP A 35 0.291 -5.337 -13.524 1.00 74.33 C ATOM 503 O TRP A 35 -0.657 -4.853 -14.144 1.00 23.13 O ATOM 504 CB TRP A 35 -0.602 -4.822 -11.245 1.00 41.31 C ATOM 505 CG TRP A 35 -0.298 -4.626 -9.791 1.00 12.54 C ATOM 506 CD1 TRP A 35 -0.192 -3.436 -9.129 1.00 13.43 C ATOM 507 CD2 TRP A 35 -0.059 -5.650 -8.819 1.00 53.13 C ATOM 508 NE1 TRP A 35 0.098 -3.659 -7.804 1.00 41.43 N ATOM 509 CE2 TRP A 35 0.184 -5.009 -7.589 1.00 0.41 C ATOM 510 CE3 TRP A 35 -0.029 -7.046 -8.869 1.00 32.14 C ATOM 511 CZ2 TRP A 35 0.454 -5.717 -6.421 1.00 64.23 C ATOM 512 CZ3 TRP A 35 0.240 -7.748 -7.709 1.00 14.11 C ATOM 513 CH2 TRP A 35 0.478 -7.083 -6.499 1.00 32.35 C ATOM 0 H TRP A 35 0.615 -2.753 -11.911 1.00 51.33 H new ATOM 0 HA TRP A 35 1.381 -5.518 -11.695 1.00 53.14 H new ATOM 0 HB2 TRP A 35 -1.266 -4.025 -11.581 1.00 41.31 H new ATOM 0 HB3 TRP A 35 -1.141 -5.761 -11.373 1.00 41.31 H new ATOM 0 HD1 TRP A 35 -0.318 -2.463 -9.580 1.00 13.43 H new ATOM 0 HE1 TRP A 35 0.228 -2.936 -7.096 1.00 41.43 H new ATOM 0 HE3 TRP A 35 -0.213 -7.567 -9.797 1.00 32.14 H new ATOM 0 HZ2 TRP A 35 0.638 -5.207 -5.487 1.00 64.23 H new ATOM 0 HZ3 TRP A 35 0.267 -8.827 -7.736 1.00 14.11 H new ATOM 0 HH2 TRP A 35 0.685 -7.660 -5.610 1.00 32.35 H new ATOM 524 N ARG A 36 1.055 -6.308 -14.014 1.00 1.03 N ATOM 525 CA ARG A 36 0.820 -6.872 -15.338 1.00 11.35 C ATOM 526 C ARG A 36 0.658 -8.387 -15.262 1.00 63.12 C ATOM 527 O ARG A 36 1.111 -9.038 -14.320 1.00 71.34 O ATOM 528 CB ARG A 36 1.973 -6.517 -16.278 1.00 70.24 C ATOM 529 CG ARG A 36 3.343 -6.619 -15.628 1.00 70.42 C ATOM 530 CD ARG A 36 4.444 -6.172 -16.576 1.00 44.14 C ATOM 531 NE ARG A 36 4.706 -4.739 -16.474 1.00 1.33 N ATOM 532 CZ ARG A 36 5.344 -4.040 -17.406 1.00 5.35 C ATOM 533 NH1 ARG A 36 5.784 -4.639 -18.504 1.00 15.31 N ATOM 534 NH2 ARG A 36 5.544 -2.738 -17.240 1.00 23.41 N ATOM 0 H ARG A 36 1.842 -6.721 -13.514 1.00 1.03 H new ATOM 0 HA ARG A 36 -0.103 -6.445 -15.730 1.00 11.35 H new ATOM 0 HB2 ARG A 36 1.941 -7.178 -17.144 1.00 70.24 H new ATOM 0 HB3 ARG A 36 1.830 -5.501 -16.647 1.00 70.24 H new ATOM 0 HG2 ARG A 36 3.366 -6.006 -14.727 1.00 70.42 H new ATOM 0 HG3 ARG A 36 3.524 -7.648 -15.318 1.00 70.42 H new ATOM 0 HD2 ARG A 36 5.358 -6.724 -16.356 1.00 44.14 H new ATOM 0 HD3 ARG A 36 4.162 -6.417 -17.600 1.00 44.14 H new ATOM 0 HE ARG A 36 4.381 -4.248 -15.641 1.00 1.33 H new ATOM 0 HH11 ARG A 36 5.633 -5.639 -18.635 1.00 15.31 H new ATOM 0 HH12 ARG A 36 6.274 -4.100 -19.218 1.00 15.31 H new ATOM 0 HH21 ARG A 36 5.208 -2.274 -16.396 1.00 23.41 H new ATOM 0 HH22 ARG A 36 6.034 -2.202 -17.956 1.00 23.41 H new ATOM 548 N PRO A 37 -0.003 -8.963 -16.277 1.00 61.11 N ATOM 549 CA PRO A 37 -0.240 -10.408 -16.349 1.00 43.01 C ATOM 550 C PRO A 37 1.041 -11.193 -16.609 1.00 64.11 C ATOM 551 O PRO A 37 2.106 -10.611 -16.823 1.00 32.22 O ATOM 552 CB PRO A 37 -1.204 -10.551 -17.530 1.00 24.25 C ATOM 553 CG PRO A 37 -0.942 -9.356 -18.379 1.00 42.05 C ATOM 554 CD PRO A 37 -0.570 -8.248 -17.433 1.00 21.30 C ATOM 0 HA PRO A 37 -0.631 -10.804 -15.412 1.00 43.01 H new ATOM 0 HB2 PRO A 37 -1.023 -11.475 -18.080 1.00 24.25 H new ATOM 0 HB3 PRO A 37 -2.241 -10.578 -17.194 1.00 24.25 H new ATOM 0 HG2 PRO A 37 -0.137 -9.550 -19.088 1.00 42.05 H new ATOM 0 HG3 PRO A 37 -1.824 -9.091 -18.962 1.00 42.05 H new ATOM 0 HD2 PRO A 37 0.154 -7.566 -17.878 1.00 21.30 H new ATOM 0 HD3 PRO A 37 -1.438 -7.652 -17.151 1.00 21.30 H new ATOM 562 N LEU A 38 0.932 -12.517 -16.590 1.00 44.11 N ATOM 563 CA LEU A 38 2.083 -13.383 -16.825 1.00 11.33 C ATOM 564 C LEU A 38 1.737 -14.492 -17.813 1.00 21.25 C ATOM 565 O LEU A 38 0.609 -14.985 -17.838 1.00 50.43 O ATOM 566 CB LEU A 38 2.566 -13.990 -15.507 1.00 21.15 C ATOM 567 CG LEU A 38 3.208 -13.019 -14.515 1.00 40.23 C ATOM 568 CD1 LEU A 38 3.690 -13.760 -13.278 1.00 2.11 C ATOM 569 CD2 LEU A 38 4.358 -12.269 -15.172 1.00 12.10 C ATOM 0 H LEU A 38 0.059 -13.014 -16.414 1.00 44.11 H new ATOM 0 HA LEU A 38 2.882 -12.777 -17.253 1.00 11.33 H new ATOM 0 HB2 LEU A 38 1.717 -14.469 -15.018 1.00 21.15 H new ATOM 0 HB3 LEU A 38 3.287 -14.775 -15.735 1.00 21.15 H new ATOM 0 HG LEU A 38 2.455 -12.293 -14.208 1.00 40.23 H new ATOM 0 HD11 LEU A 38 4.144 -13.053 -12.584 1.00 2.11 H new ATOM 0 HD12 LEU A 38 2.845 -14.251 -12.795 1.00 2.11 H new ATOM 0 HD13 LEU A 38 4.428 -14.509 -13.567 1.00 2.11 H new ATOM 0 HD21 LEU A 38 4.803 -11.582 -14.452 1.00 12.10 H new ATOM 0 HD22 LEU A 38 5.112 -12.981 -15.508 1.00 12.10 H new ATOM 0 HD23 LEU A 38 3.984 -11.706 -16.027 1.00 12.10 H new ATOM 581 N ASP A 39 2.715 -14.882 -18.622 1.00 63.32 N ATOM 582 CA ASP A 39 2.516 -15.936 -19.610 1.00 33.40 C ATOM 583 C ASP A 39 3.758 -16.815 -19.726 1.00 54.40 C ATOM 584 O ASP A 39 4.876 -16.314 -19.847 1.00 2.14 O ATOM 585 CB ASP A 39 2.175 -15.330 -20.972 1.00 64.33 C ATOM 586 CG ASP A 39 1.603 -16.353 -21.934 1.00 51.32 C ATOM 587 OD1 ASP A 39 0.396 -16.656 -21.829 1.00 31.42 O ATOM 588 OD2 ASP A 39 2.362 -16.849 -22.793 1.00 14.40 O ATOM 0 H ASP A 39 3.654 -14.484 -18.613 1.00 63.32 H new ATOM 0 HA ASP A 39 1.684 -16.557 -19.279 1.00 33.40 H new ATOM 0 HB2 ASP A 39 1.457 -14.521 -20.837 1.00 64.33 H new ATOM 0 HB3 ASP A 39 3.073 -14.890 -21.406 1.00 64.33 H new ATOM 593 N CYS A 40 3.554 -18.127 -19.688 1.00 34.12 N ATOM 594 CA CYS A 40 4.656 -19.076 -19.787 1.00 31.10 C ATOM 595 C CYS A 40 5.207 -19.123 -21.209 1.00 75.53 C ATOM 596 O CYS A 40 4.763 -19.926 -22.031 1.00 43.11 O ATOM 597 CB CYS A 40 4.195 -20.471 -19.360 1.00 23.11 C ATOM 598 SG CYS A 40 4.386 -20.804 -17.579 1.00 62.41 S ATOM 0 H CYS A 40 2.635 -18.558 -19.589 1.00 34.12 H new ATOM 0 HA CYS A 40 5.451 -18.743 -19.119 1.00 31.10 H new ATOM 0 HB2 CYS A 40 3.147 -20.595 -19.632 1.00 23.11 H new ATOM 0 HB3 CYS A 40 4.759 -21.216 -19.921 1.00 23.11 H new ATOM 603 N ARG A 41 6.175 -18.259 -21.492 1.00 3.40 N ATOM 604 CA ARG A 41 6.786 -18.201 -22.815 1.00 10.15 C ATOM 605 C ARG A 41 7.994 -19.130 -22.897 1.00 13.13 C ATOM 606 O ARG A 41 8.719 -19.311 -21.918 1.00 42.32 O ATOM 607 CB ARG A 41 7.208 -16.768 -23.143 1.00 3.45 C ATOM 608 CG ARG A 41 6.121 -15.953 -23.825 1.00 22.35 C ATOM 609 CD ARG A 41 6.045 -16.261 -25.312 1.00 34.23 C ATOM 610 NE ARG A 41 7.055 -15.532 -26.074 1.00 75.23 N ATOM 611 CZ ARG A 41 7.080 -15.484 -27.402 1.00 0.45 C ATOM 612 NH1 ARG A 41 6.156 -16.118 -28.109 1.00 54.13 N ATOM 613 NH2 ARG A 41 8.031 -14.799 -28.023 1.00 44.14 N ATOM 0 H ARG A 41 6.554 -17.589 -20.823 1.00 3.40 H new ATOM 0 HA ARG A 41 6.046 -18.530 -23.544 1.00 10.15 H new ATOM 0 HB2 ARG A 41 7.503 -16.265 -22.222 1.00 3.45 H new ATOM 0 HB3 ARG A 41 8.087 -16.796 -23.787 1.00 3.45 H new ATOM 0 HG2 ARG A 41 5.159 -16.165 -23.359 1.00 22.35 H new ATOM 0 HG3 ARG A 41 6.317 -14.890 -23.682 1.00 22.35 H new ATOM 0 HD2 ARG A 41 6.176 -17.332 -25.468 1.00 34.23 H new ATOM 0 HD3 ARG A 41 5.054 -16.004 -25.685 1.00 34.23 H new ATOM 0 HE ARG A 41 7.780 -15.033 -25.559 1.00 75.23 H new ATOM 0 HH11 ARG A 41 5.423 -16.645 -27.634 1.00 54.13 H new ATOM 0 HH12 ARG A 41 6.178 -16.079 -29.128 1.00 54.13 H new ATOM 0 HH21 ARG A 41 8.743 -14.309 -27.481 1.00 44.14 H new ATOM 0 HH22 ARG A 41 8.050 -14.762 -29.042 1.00 44.14 H new ATOM 627 N CYS A 42 8.203 -19.717 -24.070 1.00 62.11 N ATOM 628 CA CYS A 42 9.322 -20.628 -24.281 1.00 74.20 C ATOM 629 C CYS A 42 10.336 -20.029 -25.251 1.00 1.24 C ATOM 630 O CYS A 42 10.177 -20.121 -26.469 1.00 11.44 O ATOM 631 CB CYS A 42 8.819 -21.970 -24.817 1.00 21.44 C ATOM 632 SG CYS A 42 7.507 -22.730 -23.807 1.00 10.24 S ATOM 0 H CYS A 42 7.612 -19.578 -24.890 1.00 62.11 H new ATOM 0 HA CYS A 42 9.814 -20.788 -23.322 1.00 74.20 H new ATOM 0 HB2 CYS A 42 8.445 -21.827 -25.831 1.00 21.44 H new ATOM 0 HB3 CYS A 42 9.659 -22.661 -24.882 1.00 21.44 H new ATOM 758 N LYS A 51 13.966 -23.033 -22.066 1.00 5.13 N ATOM 759 CA LYS A 51 13.064 -23.308 -20.954 1.00 55.23 C ATOM 760 C LYS A 51 11.839 -22.400 -21.011 1.00 1.03 C ATOM 761 O LYS A 51 11.908 -21.277 -21.512 1.00 24.32 O ATOM 762 CB LYS A 51 13.791 -23.119 -19.621 1.00 14.00 C ATOM 763 CG LYS A 51 14.044 -21.664 -19.267 1.00 52.20 C ATOM 764 CD LYS A 51 15.090 -21.530 -18.173 1.00 51.22 C ATOM 765 CE LYS A 51 15.024 -20.166 -17.503 1.00 45.24 C ATOM 766 NZ LYS A 51 16.220 -19.907 -16.655 1.00 5.42 N ATOM 0 HA LYS A 51 12.732 -24.343 -21.035 1.00 55.23 H new ATOM 0 HB2 LYS A 51 13.203 -23.580 -18.828 1.00 14.00 H new ATOM 0 HB3 LYS A 51 14.744 -23.646 -19.659 1.00 14.00 H new ATOM 0 HG2 LYS A 51 14.374 -21.125 -20.155 1.00 52.20 H new ATOM 0 HG3 LYS A 51 13.113 -21.201 -18.940 1.00 52.20 H new ATOM 0 HD2 LYS A 51 14.940 -22.311 -17.427 1.00 51.22 H new ATOM 0 HD3 LYS A 51 16.083 -21.681 -18.597 1.00 51.22 H new ATOM 0 HE2 LYS A 51 14.944 -19.391 -18.265 1.00 45.24 H new ATOM 0 HE3 LYS A 51 14.124 -20.105 -16.891 1.00 45.24 H new ATOM 0 HZ1 LYS A 51 16.137 -18.968 -16.216 1.00 5.42 H new ATOM 0 HZ2 LYS A 51 16.283 -20.632 -15.912 1.00 5.42 H new ATOM 0 HZ3 LYS A 51 17.077 -19.940 -17.244 1.00 5.42 H new ATOM 780 N CYS A 52 10.719 -22.892 -20.493 1.00 32.34 N ATOM 781 CA CYS A 52 9.479 -22.126 -20.483 1.00 12.32 C ATOM 782 C CYS A 52 9.198 -21.564 -19.092 1.00 75.01 C ATOM 783 O CYS A 52 9.148 -22.305 -18.110 1.00 12.51 O ATOM 784 CB CYS A 52 8.310 -23.002 -20.937 1.00 54.32 C ATOM 785 SG CYS A 52 8.573 -23.819 -22.544 1.00 24.35 S ATOM 0 H CYS A 52 10.645 -23.819 -20.074 1.00 32.34 H new ATOM 0 HA CYS A 52 9.590 -21.293 -21.177 1.00 12.32 H new ATOM 0 HB2 CYS A 52 8.126 -23.764 -20.180 1.00 54.32 H new ATOM 0 HB3 CYS A 52 7.411 -22.388 -20.996 1.00 54.32 H new ATOM 790 N VAL A 53 9.014 -20.250 -19.017 1.00 11.42 N ATOM 791 CA VAL A 53 8.736 -19.588 -17.748 1.00 2.04 C ATOM 792 C VAL A 53 7.780 -18.416 -17.937 1.00 12.23 C ATOM 793 O VAL A 53 7.588 -17.931 -19.052 1.00 13.40 O ATOM 794 CB VAL A 53 10.030 -19.079 -17.085 1.00 41.11 C ATOM 795 CG1 VAL A 53 10.868 -20.245 -16.584 1.00 64.24 C ATOM 796 CG2 VAL A 53 10.824 -18.220 -18.058 1.00 11.02 C ATOM 0 H VAL A 53 9.052 -19.623 -19.820 1.00 11.42 H new ATOM 0 HA VAL A 53 8.272 -20.331 -17.099 1.00 2.04 H new ATOM 0 HB VAL A 53 9.760 -18.462 -16.228 1.00 41.11 H new ATOM 0 HG11 VAL A 53 11.778 -19.866 -16.119 1.00 64.24 H new ATOM 0 HG12 VAL A 53 10.297 -20.815 -15.852 1.00 64.24 H new ATOM 0 HG13 VAL A 53 11.131 -20.891 -17.422 1.00 64.24 H new ATOM 0 HG21 VAL A 53 11.735 -17.869 -17.573 1.00 11.02 H new ATOM 0 HG22 VAL A 53 11.085 -18.811 -18.936 1.00 11.02 H new ATOM 0 HG23 VAL A 53 10.222 -17.364 -18.363 1.00 11.02 H new ATOM 806 N CYS A 54 7.182 -17.964 -16.839 1.00 61.22 N ATOM 807 CA CYS A 54 6.245 -16.848 -16.882 1.00 71.34 C ATOM 808 C CYS A 54 6.962 -15.549 -17.238 1.00 71.24 C ATOM 809 O CYS A 54 8.085 -15.307 -16.796 1.00 12.51 O ATOM 810 CB CYS A 54 5.535 -16.699 -15.535 1.00 73.25 C ATOM 811 SG CYS A 54 4.326 -18.015 -15.183 1.00 33.34 S ATOM 0 H CYS A 54 7.330 -18.354 -15.908 1.00 61.22 H new ATOM 0 HA CYS A 54 5.505 -17.057 -17.654 1.00 71.34 H new ATOM 0 HB2 CYS A 54 6.283 -16.685 -14.742 1.00 73.25 H new ATOM 0 HB3 CYS A 54 5.025 -15.736 -15.509 1.00 73.25 H new ATOM 816 N ARG A 55 6.305 -14.718 -18.040 1.00 54.23 N ATOM 817 CA ARG A 55 6.879 -13.444 -18.457 1.00 31.04 C ATOM 818 C ARG A 55 5.795 -12.380 -18.600 1.00 11.34 C ATOM 819 O ARG A 55 4.614 -12.697 -18.742 1.00 30.41 O ATOM 820 CB ARG A 55 7.627 -13.606 -19.781 1.00 23.21 C ATOM 821 CG ARG A 55 8.838 -14.521 -19.688 1.00 51.44 C ATOM 822 CD ARG A 55 9.952 -13.888 -18.870 1.00 23.24 C ATOM 823 NE ARG A 55 10.922 -13.191 -19.711 1.00 34.14 N ATOM 824 CZ ARG A 55 11.872 -13.809 -20.403 1.00 5.42 C ATOM 825 NH1 ARG A 55 11.981 -15.129 -20.354 1.00 72.15 N ATOM 826 NH2 ARG A 55 12.717 -13.105 -21.146 1.00 2.13 N ATOM 0 H ARG A 55 5.375 -14.904 -18.414 1.00 54.23 H new ATOM 0 HA ARG A 55 7.581 -13.122 -17.688 1.00 31.04 H new ATOM 0 HB2 ARG A 55 6.941 -14.000 -20.530 1.00 23.21 H new ATOM 0 HB3 ARG A 55 7.949 -12.625 -20.129 1.00 23.21 H new ATOM 0 HG2 ARG A 55 8.546 -15.468 -19.235 1.00 51.44 H new ATOM 0 HG3 ARG A 55 9.203 -14.746 -20.690 1.00 51.44 H new ATOM 0 HD2 ARG A 55 9.523 -13.187 -18.155 1.00 23.24 H new ATOM 0 HD3 ARG A 55 10.461 -14.660 -18.293 1.00 23.24 H new ATOM 0 HE ARG A 55 10.867 -12.174 -19.770 1.00 34.14 H new ATOM 0 HH11 ARG A 55 11.334 -15.673 -19.784 1.00 72.15 H new ATOM 0 HH12 ARG A 55 12.712 -15.601 -20.887 1.00 72.15 H new ATOM 0 HH21 ARG A 55 12.637 -12.089 -21.186 1.00 2.13 H new ATOM 0 HH22 ARG A 55 13.447 -13.580 -21.677 1.00 2.13 H new ATOM 840 N ASP A 56 6.204 -11.117 -18.560 1.00 45.42 N ATOM 841 CA ASP A 56 5.269 -10.005 -18.686 1.00 32.22 C ATOM 842 C ASP A 56 4.659 -9.964 -20.083 1.00 55.13 C ATOM 843 O ASP A 56 5.374 -9.950 -21.085 1.00 5.44 O ATOM 844 CB ASP A 56 5.973 -8.681 -18.384 1.00 31.31 C ATOM 845 CG ASP A 56 7.020 -8.332 -19.423 1.00 71.32 C ATOM 846 OD1 ASP A 56 8.016 -9.077 -19.535 1.00 74.31 O ATOM 847 OD2 ASP A 56 6.844 -7.314 -20.124 1.00 41.52 O ATOM 0 H ASP A 56 7.178 -10.837 -18.441 1.00 45.42 H new ATOM 0 HA ASP A 56 4.467 -10.154 -17.963 1.00 32.22 H new ATOM 0 HB2 ASP A 56 5.233 -7.882 -18.336 1.00 31.31 H new ATOM 0 HB3 ASP A 56 6.444 -8.739 -17.403 1.00 31.31 H new ATOM 852 N VAL A 57 3.331 -9.946 -20.143 1.00 53.14 N ATOM 853 CA VAL A 57 2.624 -9.906 -21.418 1.00 34.52 C ATOM 854 C VAL A 57 1.506 -8.869 -21.395 1.00 25.34 C ATOM 855 O VAL A 57 1.219 -8.229 -22.406 1.00 34.22 O ATOM 856 CB VAL A 57 2.025 -11.281 -21.771 1.00 25.34 C ATOM 857 CG1 VAL A 57 3.112 -12.346 -21.797 1.00 51.54 C ATOM 858 CG2 VAL A 57 0.928 -11.653 -20.785 1.00 53.03 C ATOM 0 H VAL A 57 2.723 -9.958 -19.324 1.00 53.14 H new ATOM 0 HA VAL A 57 3.356 -9.630 -22.177 1.00 34.52 H new ATOM 0 HB VAL A 57 1.583 -11.221 -22.766 1.00 25.34 H new ATOM 0 HG11 VAL A 57 2.671 -13.310 -22.048 1.00 51.54 H new ATOM 0 HG12 VAL A 57 3.860 -12.084 -22.545 1.00 51.54 H new ATOM 0 HG13 VAL A 57 3.585 -12.407 -20.817 1.00 51.54 H new ATOM 0 HG21 VAL A 57 0.516 -12.627 -21.049 1.00 53.03 H new ATOM 0 HG22 VAL A 57 1.343 -11.696 -19.778 1.00 53.03 H new ATOM 0 HG23 VAL A 57 0.138 -10.903 -20.820 1.00 53.03 H new