USER MOD reduce.3.24.130724 H: found=0, std=0, add=440, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 440 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 Set 1.1: A 23 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 ARG N :NH3+ -129:sc= 0.0543 (180deg=-0.000987) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 15:sc= -0.446 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -4.24! C(o=-4.2!,f=-15!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.633 K(o=-0.63,f=-2.9!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.0568 USER MOD Single : A 35 TYR OH : rot 180:sc= -0.876 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= -3.55! C(o=-3.5!,f=-7.3!) USER MOD Single : A 44 ASN : amide:sc= -6.36! C(o=-6.4!,f=-14!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= -2! USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 13.886 -5.352 7.044 1.00 0.00 N ATOM 2 CA ARG A 1 12.500 -4.809 6.957 1.00 0.00 C ATOM 3 C ARG A 1 11.501 -5.948 6.714 1.00 0.00 C ATOM 4 O ARG A 1 11.886 -7.056 6.397 1.00 0.00 O ATOM 5 CB ARG A 1 12.535 -3.831 5.773 1.00 0.00 C ATOM 6 CG ARG A 1 12.297 -4.581 4.458 1.00 0.00 C ATOM 7 CD ARG A 1 12.508 -3.630 3.278 1.00 0.00 C ATOM 8 NE ARG A 1 13.001 -4.499 2.175 1.00 0.00 N ATOM 9 CZ ARG A 1 14.285 -4.651 1.987 1.00 0.00 C ATOM 10 NH1 ARG A 1 14.960 -5.478 2.738 1.00 0.00 N ATOM 11 NH2 ARG A 1 14.889 -3.977 1.048 1.00 0.00 N ATOM 0 H1 ARG A 1 14.344 -4.997 7.907 1.00 0.00 H new ATOM 0 H2 ARG A 1 13.851 -6.391 7.073 1.00 0.00 H new ATOM 0 H3 ARG A 1 14.431 -5.047 6.212 1.00 0.00 H new ATOM 0 HA ARG A 1 12.183 -4.314 7.875 1.00 0.00 H new ATOM 0 HB2 ARG A 1 11.773 -3.062 5.904 1.00 0.00 H new ATOM 0 HB3 ARG A 1 13.499 -3.323 5.741 1.00 0.00 H new ATOM 0 HG2 ARG A 1 12.979 -5.428 4.382 1.00 0.00 H new ATOM 0 HG3 ARG A 1 11.285 -4.985 4.436 1.00 0.00 H new ATOM 0 HD2 ARG A 1 11.580 -3.129 3.003 1.00 0.00 H new ATOM 0 HD3 ARG A 1 13.231 -2.851 3.522 1.00 0.00 H new ATOM 0 HE ARG A 1 12.336 -4.976 1.566 1.00 0.00 H new ATOM 0 HH11 ARG A 1 14.485 -6.005 3.471 1.00 0.00 H new ATOM 0 HH12 ARG A 1 15.962 -5.597 2.592 1.00 0.00 H new ATOM 0 HH21 ARG A 1 14.359 -3.332 0.462 1.00 0.00 H new ATOM 0 HH22 ARG A 1 15.891 -4.095 0.900 1.00 0.00 H new ATOM 27 N PRO A 2 10.246 -5.627 6.870 1.00 0.00 N ATOM 28 CA PRO A 2 9.164 -6.627 6.665 1.00 0.00 C ATOM 29 C PRO A 2 9.049 -7.021 5.194 1.00 0.00 C ATOM 30 O PRO A 2 9.521 -6.331 4.313 1.00 0.00 O ATOM 31 CB PRO A 2 7.909 -5.895 7.128 1.00 0.00 C ATOM 32 CG PRO A 2 8.238 -4.444 6.990 1.00 0.00 C ATOM 33 CD PRO A 2 9.715 -4.314 7.247 1.00 0.00 C ATOM 0 HA PRO A 2 9.342 -7.556 7.207 1.00 0.00 H new ATOM 0 HB2 PRO A 2 7.047 -6.164 6.518 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.662 -6.148 8.159 1.00 0.00 H new ATOM 0 HG2 PRO A 2 7.984 -4.082 5.994 1.00 0.00 H new ATOM 0 HG3 PRO A 2 7.667 -3.847 7.701 1.00 0.00 H new ATOM 0 HD2 PRO A 2 10.157 -3.516 6.650 1.00 0.00 H new ATOM 0 HD3 PRO A 2 9.922 -4.083 8.292 1.00 0.00 H new ATOM 41 N ASP A 3 8.419 -8.130 4.928 1.00 0.00 N ATOM 42 CA ASP A 3 8.266 -8.580 3.520 1.00 0.00 C ATOM 43 C ASP A 3 6.981 -8.009 2.919 1.00 0.00 C ATOM 44 O ASP A 3 6.842 -7.912 1.716 1.00 0.00 O ATOM 45 CB ASP A 3 8.189 -10.105 3.595 1.00 0.00 C ATOM 46 CG ASP A 3 6.860 -10.520 4.229 1.00 0.00 C ATOM 47 OD1 ASP A 3 5.834 -10.307 3.602 1.00 0.00 O ATOM 48 OD2 ASP A 3 6.888 -11.043 5.331 1.00 0.00 O ATOM 0 H ASP A 3 8.003 -8.745 5.628 1.00 0.00 H new ATOM 0 HA ASP A 3 9.089 -8.244 2.889 1.00 0.00 H new ATOM 0 HB2 ASP A 3 8.277 -10.533 2.597 1.00 0.00 H new ATOM 0 HB3 ASP A 3 9.021 -10.493 4.183 1.00 0.00 H new ATOM 53 N PHE A 4 6.039 -7.622 3.739 1.00 0.00 N ATOM 54 CA PHE A 4 4.777 -7.056 3.174 1.00 0.00 C ATOM 55 C PHE A 4 5.074 -5.737 2.466 1.00 0.00 C ATOM 56 O PHE A 4 4.267 -5.225 1.716 1.00 0.00 O ATOM 57 CB PHE A 4 3.821 -6.854 4.354 1.00 0.00 C ATOM 58 CG PHE A 4 4.289 -5.726 5.247 1.00 0.00 C ATOM 59 CD1 PHE A 4 4.223 -4.390 4.815 1.00 0.00 C ATOM 60 CD2 PHE A 4 4.777 -6.020 6.526 1.00 0.00 C ATOM 61 CE1 PHE A 4 4.645 -3.362 5.663 1.00 0.00 C ATOM 62 CE2 PHE A 4 5.200 -4.987 7.369 1.00 0.00 C ATOM 63 CZ PHE A 4 5.133 -3.658 6.936 1.00 0.00 C ATOM 0 H PHE A 4 6.085 -7.671 4.757 1.00 0.00 H new ATOM 0 HA PHE A 4 4.329 -7.722 2.436 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.820 -6.636 3.982 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.752 -7.775 4.932 1.00 0.00 H new ATOM 0 HD1 PHE A 4 3.847 -4.158 3.830 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.827 -7.045 6.862 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.593 -2.335 5.332 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.578 -5.215 8.354 1.00 0.00 H new ATOM 0 HZ PHE A 4 5.459 -2.861 7.588 1.00 0.00 H new ATOM 73 N CYS A 5 6.232 -5.188 2.695 1.00 0.00 N ATOM 74 CA CYS A 5 6.592 -3.904 2.035 1.00 0.00 C ATOM 75 C CYS A 5 7.021 -4.152 0.585 1.00 0.00 C ATOM 76 O CYS A 5 6.956 -3.275 -0.243 1.00 0.00 O ATOM 77 CB CYS A 5 7.751 -3.353 2.862 1.00 0.00 C ATOM 78 SG CYS A 5 7.089 -2.301 4.176 1.00 0.00 S ATOM 0 H CYS A 5 6.947 -5.574 3.312 1.00 0.00 H new ATOM 0 HA CYS A 5 5.755 -3.207 1.994 1.00 0.00 H new ATOM 0 HB2 CYS A 5 8.330 -4.171 3.290 1.00 0.00 H new ATOM 0 HB3 CYS A 5 8.428 -2.781 2.227 1.00 0.00 H new ATOM 83 N LEU A 6 7.449 -5.340 0.263 1.00 0.00 N ATOM 84 CA LEU A 6 7.856 -5.621 -1.145 1.00 0.00 C ATOM 85 C LEU A 6 6.660 -6.168 -1.925 1.00 0.00 C ATOM 86 O LEU A 6 6.693 -6.293 -3.134 1.00 0.00 O ATOM 87 CB LEU A 6 8.964 -6.669 -1.043 1.00 0.00 C ATOM 88 CG LEU A 6 9.949 -6.261 0.051 1.00 0.00 C ATOM 89 CD1 LEU A 6 10.967 -7.381 0.269 1.00 0.00 C ATOM 90 CD2 LEU A 6 10.682 -4.985 -0.375 1.00 0.00 C ATOM 0 H LEU A 6 7.535 -6.126 0.908 1.00 0.00 H new ATOM 0 HA LEU A 6 8.201 -4.728 -1.667 1.00 0.00 H new ATOM 0 HB2 LEU A 6 8.536 -7.646 -0.817 1.00 0.00 H new ATOM 0 HB3 LEU A 6 9.482 -6.761 -1.998 1.00 0.00 H new ATOM 0 HG LEU A 6 9.405 -6.080 0.978 1.00 0.00 H new ATOM 0 HD11 LEU A 6 11.669 -7.088 1.050 1.00 0.00 H new ATOM 0 HD12 LEU A 6 10.448 -8.291 0.570 1.00 0.00 H new ATOM 0 HD13 LEU A 6 11.511 -7.564 -0.658 1.00 0.00 H new ATOM 0 HD21 LEU A 6 11.385 -4.692 0.404 1.00 0.00 H new ATOM 0 HD22 LEU A 6 11.224 -5.169 -1.303 1.00 0.00 H new ATOM 0 HD23 LEU A 6 9.959 -4.185 -0.530 1.00 0.00 H new ATOM 102 N GLU A 7 5.599 -6.491 -1.237 1.00 0.00 N ATOM 103 CA GLU A 7 4.390 -7.025 -1.924 1.00 0.00 C ATOM 104 C GLU A 7 3.625 -5.885 -2.604 1.00 0.00 C ATOM 105 O GLU A 7 3.742 -4.740 -2.217 1.00 0.00 O ATOM 106 CB GLU A 7 3.544 -7.639 -0.807 1.00 0.00 C ATOM 107 CG GLU A 7 3.681 -9.162 -0.834 1.00 0.00 C ATOM 108 CD GLU A 7 3.884 -9.682 0.592 1.00 0.00 C ATOM 109 OE1 GLU A 7 3.071 -9.353 1.441 1.00 0.00 O ATOM 110 OE2 GLU A 7 4.848 -10.397 0.811 1.00 0.00 O ATOM 0 H GLU A 7 5.518 -6.407 -0.224 1.00 0.00 H new ATOM 0 HA GLU A 7 4.639 -7.751 -2.698 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.866 -7.252 0.160 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.499 -7.356 -0.932 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.789 -9.610 -1.272 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.524 -9.451 -1.461 1.00 0.00 H new ATOM 117 N PRO A 8 2.860 -6.243 -3.598 1.00 0.00 N ATOM 118 CA PRO A 8 2.060 -5.239 -4.341 1.00 0.00 C ATOM 119 C PRO A 8 0.869 -4.780 -3.495 1.00 0.00 C ATOM 120 O PRO A 8 0.628 -5.306 -2.427 1.00 0.00 O ATOM 121 CB PRO A 8 1.588 -6.003 -5.576 1.00 0.00 C ATOM 122 CG PRO A 8 1.602 -7.444 -5.170 1.00 0.00 C ATOM 123 CD PRO A 8 2.670 -7.600 -4.118 1.00 0.00 C ATOM 0 HA PRO A 8 2.622 -4.339 -4.592 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.589 -5.688 -5.877 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.248 -5.826 -6.425 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.630 -7.743 -4.778 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.810 -8.083 -6.028 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.358 -8.288 -3.332 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.592 -7.997 -4.542 1.00 0.00 H new ATOM 131 N PRO A 9 0.161 -3.811 -4.008 1.00 0.00 N ATOM 132 CA PRO A 9 -1.022 -3.274 -3.292 1.00 0.00 C ATOM 133 C PRO A 9 -2.181 -4.273 -3.354 1.00 0.00 C ATOM 134 O PRO A 9 -2.054 -5.349 -3.902 1.00 0.00 O ATOM 135 CB PRO A 9 -1.358 -2.001 -4.063 1.00 0.00 C ATOM 136 CG PRO A 9 -0.798 -2.218 -5.432 1.00 0.00 C ATOM 137 CD PRO A 9 0.392 -3.132 -5.287 1.00 0.00 C ATOM 0 HA PRO A 9 -0.837 -3.089 -2.234 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.435 -1.834 -4.099 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.915 -1.125 -3.590 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.547 -2.662 -6.088 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.503 -1.270 -5.882 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.453 -3.843 -6.111 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.327 -2.572 -5.279 1.00 0.00 H new ATOM 145 N TYR A 10 -3.310 -3.929 -2.794 1.00 0.00 N ATOM 146 CA TYR A 10 -4.470 -4.867 -2.823 1.00 0.00 C ATOM 147 C TYR A 10 -5.786 -4.107 -2.694 1.00 0.00 C ATOM 148 O TYR A 10 -6.259 -3.843 -1.606 1.00 0.00 O ATOM 149 CB TYR A 10 -4.261 -5.781 -1.615 1.00 0.00 C ATOM 150 CG TYR A 10 -5.148 -6.995 -1.740 1.00 0.00 C ATOM 151 CD1 TYR A 10 -5.094 -7.787 -2.893 1.00 0.00 C ATOM 152 CD2 TYR A 10 -6.028 -7.328 -0.703 1.00 0.00 C ATOM 153 CE1 TYR A 10 -5.919 -8.913 -3.008 1.00 0.00 C ATOM 154 CE2 TYR A 10 -6.852 -8.453 -0.818 1.00 0.00 C ATOM 155 CZ TYR A 10 -6.798 -9.245 -1.970 1.00 0.00 C ATOM 156 OH TYR A 10 -7.612 -10.355 -2.084 1.00 0.00 O ATOM 0 H TYR A 10 -3.479 -3.042 -2.319 1.00 0.00 H new ATOM 0 HA TYR A 10 -4.524 -5.422 -3.760 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.216 -6.086 -1.553 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.491 -5.243 -0.695 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.416 -7.530 -3.694 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.071 -6.716 0.186 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -5.877 -9.525 -3.897 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -7.530 -8.710 -0.017 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.160 -10.443 -1.276 1.00 0.00 H new ATOM 166 N THR A 11 -6.398 -3.780 -3.796 1.00 0.00 N ATOM 167 CA THR A 11 -7.700 -3.069 -3.730 1.00 0.00 C ATOM 168 C THR A 11 -8.639 -3.880 -2.840 1.00 0.00 C ATOM 169 O THR A 11 -9.586 -3.367 -2.280 1.00 0.00 O ATOM 170 CB THR A 11 -8.208 -3.025 -5.177 1.00 0.00 C ATOM 171 OG1 THR A 11 -7.631 -1.910 -5.842 1.00 0.00 O ATOM 172 CG2 THR A 11 -9.734 -2.890 -5.193 1.00 0.00 C ATOM 0 H THR A 11 -6.053 -3.974 -4.736 1.00 0.00 H new ATOM 0 HA THR A 11 -7.629 -2.063 -3.315 1.00 0.00 H new ATOM 0 HB THR A 11 -7.925 -3.947 -5.685 1.00 0.00 H new ATOM 0 HG1 THR A 11 -6.877 -1.570 -5.316 1.00 0.00 H new ATOM 0 HG21 THR A 11 -10.086 -2.860 -6.224 1.00 0.00 H new ATOM 0 HG22 THR A 11 -10.180 -3.743 -4.682 1.00 0.00 H new ATOM 0 HG23 THR A 11 -10.023 -1.971 -4.684 1.00 0.00 H new ATOM 180 N GLY A 12 -8.373 -5.152 -2.711 1.00 0.00 N ATOM 181 CA GLY A 12 -9.242 -6.015 -1.860 1.00 0.00 C ATOM 182 C GLY A 12 -10.569 -6.273 -2.575 1.00 0.00 C ATOM 183 O GLY A 12 -11.012 -5.469 -3.372 1.00 0.00 O ATOM 0 H GLY A 12 -7.591 -5.631 -3.158 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.740 -6.960 -1.652 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.423 -5.532 -0.900 1.00 0.00 H new ATOM 187 N PRO A 13 -11.163 -7.392 -2.262 1.00 0.00 N ATOM 188 CA PRO A 13 -12.459 -7.766 -2.880 1.00 0.00 C ATOM 189 C PRO A 13 -13.585 -6.907 -2.300 1.00 0.00 C ATOM 190 O PRO A 13 -14.515 -7.408 -1.698 1.00 0.00 O ATOM 191 CB PRO A 13 -12.636 -9.229 -2.486 1.00 0.00 C ATOM 192 CG PRO A 13 -11.828 -9.394 -1.239 1.00 0.00 C ATOM 193 CD PRO A 13 -10.689 -8.408 -1.316 1.00 0.00 C ATOM 0 HA PRO A 13 -12.481 -7.617 -3.960 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -13.685 -9.466 -2.311 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -12.286 -9.895 -3.274 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -12.440 -9.208 -0.356 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -11.451 -10.413 -1.156 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -10.470 -7.974 -0.340 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -9.773 -8.883 -1.666 1.00 0.00 H new ATOM 201 N CYS A 14 -13.506 -5.616 -2.472 1.00 0.00 N ATOM 202 CA CYS A 14 -14.570 -4.726 -1.927 1.00 0.00 C ATOM 203 C CYS A 14 -15.185 -3.884 -3.048 1.00 0.00 C ATOM 204 O CYS A 14 -15.011 -4.166 -4.218 1.00 0.00 O ATOM 205 CB CYS A 14 -13.855 -3.827 -0.919 1.00 0.00 C ATOM 206 SG CYS A 14 -13.676 -4.702 0.656 1.00 0.00 S ATOM 0 H CYS A 14 -12.752 -5.139 -2.966 1.00 0.00 H new ATOM 0 HA CYS A 14 -15.383 -5.290 -1.470 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.875 -3.542 -1.302 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -14.420 -2.906 -0.773 1.00 0.00 H new ATOM 211 N LYS A 15 -15.900 -2.849 -2.699 1.00 0.00 N ATOM 212 CA LYS A 15 -16.524 -1.984 -3.742 1.00 0.00 C ATOM 213 C LYS A 15 -16.051 -0.537 -3.577 1.00 0.00 C ATOM 214 O LYS A 15 -16.442 0.342 -4.318 1.00 0.00 O ATOM 215 CB LYS A 15 -18.030 -2.086 -3.492 1.00 0.00 C ATOM 216 CG LYS A 15 -18.594 -3.291 -4.246 1.00 0.00 C ATOM 217 CD LYS A 15 -20.061 -3.491 -3.860 1.00 0.00 C ATOM 218 CE LYS A 15 -20.507 -4.899 -4.265 1.00 0.00 C ATOM 219 NZ LYS A 15 -21.101 -4.743 -5.623 1.00 0.00 N ATOM 0 H LYS A 15 -16.079 -2.565 -1.736 1.00 0.00 H new ATOM 0 HA LYS A 15 -16.256 -2.295 -4.752 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -18.226 -2.188 -2.425 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -18.526 -1.173 -3.821 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -18.508 -3.134 -5.321 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -18.018 -4.185 -4.007 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -20.188 -3.352 -2.786 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -20.683 -2.745 -4.354 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -19.664 -5.590 -4.280 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -21.235 -5.300 -3.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -21.430 -5.668 -5.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -21.905 -4.085 -5.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -20.383 -4.367 -6.275 1.00 0.00 H new ATOM 233 N ALA A 16 -15.215 -0.286 -2.607 1.00 0.00 N ATOM 234 CA ALA A 16 -14.720 1.104 -2.390 1.00 0.00 C ATOM 235 C ALA A 16 -13.616 1.442 -3.397 1.00 0.00 C ATOM 236 O ALA A 16 -13.142 0.591 -4.124 1.00 0.00 O ATOM 237 CB ALA A 16 -14.167 1.103 -0.965 1.00 0.00 C ATOM 0 H ALA A 16 -14.853 -0.982 -1.955 1.00 0.00 H new ATOM 0 HA ALA A 16 -15.505 1.848 -2.525 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -13.781 2.093 -0.724 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -14.962 0.844 -0.266 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -13.363 0.371 -0.887 1.00 0.00 H new ATOM 243 N ARG A 17 -13.203 2.681 -3.442 1.00 0.00 N ATOM 244 CA ARG A 17 -12.128 3.080 -4.397 1.00 0.00 C ATOM 245 C ARG A 17 -11.308 4.231 -3.813 1.00 0.00 C ATOM 246 O ARG A 17 -11.360 5.349 -4.287 1.00 0.00 O ATOM 247 CB ARG A 17 -12.859 3.528 -5.663 1.00 0.00 C ATOM 248 CG ARG A 17 -11.839 3.819 -6.768 1.00 0.00 C ATOM 249 CD ARG A 17 -12.402 4.875 -7.722 1.00 0.00 C ATOM 250 NE ARG A 17 -11.213 5.625 -8.215 1.00 0.00 N ATOM 251 CZ ARG A 17 -10.807 6.693 -7.581 1.00 0.00 C ATOM 252 NH1 ARG A 17 -11.534 7.776 -7.595 1.00 0.00 N ATOM 253 NH2 ARG A 17 -9.672 6.678 -6.935 1.00 0.00 N ATOM 0 H ARG A 17 -13.564 3.435 -2.858 1.00 0.00 H new ATOM 0 HA ARG A 17 -11.434 2.264 -4.600 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -13.552 2.752 -5.989 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -13.452 4.419 -5.457 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -10.905 4.171 -6.331 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -11.610 2.905 -7.316 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -12.946 4.412 -8.546 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -13.101 5.536 -7.210 1.00 0.00 H new ATOM 0 HE ARG A 17 -10.716 5.305 -9.047 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -12.420 7.789 -8.101 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -11.217 8.610 -7.100 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.102 5.832 -6.925 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.356 7.512 -6.440 1.00 0.00 H new ATOM 267 N ILE A 18 -10.549 3.965 -2.788 1.00 0.00 N ATOM 268 CA ILE A 18 -9.722 5.040 -2.170 1.00 0.00 C ATOM 269 C ILE A 18 -8.303 5.004 -2.744 1.00 0.00 C ATOM 270 O ILE A 18 -7.894 4.035 -3.351 1.00 0.00 O ATOM 271 CB ILE A 18 -9.708 4.719 -0.675 1.00 0.00 C ATOM 272 CG1 ILE A 18 -11.131 4.389 -0.216 1.00 0.00 C ATOM 273 CG2 ILE A 18 -9.187 5.928 0.105 1.00 0.00 C ATOM 274 CD1 ILE A 18 -11.138 4.147 1.294 1.00 0.00 C ATOM 0 H ILE A 18 -10.465 3.048 -2.350 1.00 0.00 H new ATOM 0 HA ILE A 18 -10.119 6.036 -2.366 1.00 0.00 H new ATOM 0 HB ILE A 18 -9.057 3.864 -0.492 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -11.804 5.209 -0.467 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -11.497 3.505 -0.738 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -9.178 5.697 1.170 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -8.175 6.165 -0.224 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -9.837 6.785 -0.075 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -12.151 3.912 1.620 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -10.478 3.313 1.532 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -10.790 5.043 1.808 1.00 0.00 H new ATOM 286 N ILE A 19 -7.550 6.055 -2.560 1.00 0.00 N ATOM 287 CA ILE A 19 -6.161 6.078 -3.100 1.00 0.00 C ATOM 288 C ILE A 19 -5.149 5.883 -1.968 1.00 0.00 C ATOM 289 O ILE A 19 -4.644 6.830 -1.403 1.00 0.00 O ATOM 290 CB ILE A 19 -6.004 7.464 -3.729 1.00 0.00 C ATOM 291 CG1 ILE A 19 -6.922 7.578 -4.949 1.00 0.00 C ATOM 292 CG2 ILE A 19 -4.551 7.666 -4.167 1.00 0.00 C ATOM 293 CD1 ILE A 19 -6.754 6.340 -5.834 1.00 0.00 C ATOM 0 H ILE A 19 -7.836 6.897 -2.060 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.985 5.280 -3.822 1.00 0.00 H new ATOM 0 HB ILE A 19 -6.273 8.226 -2.997 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.960 7.671 -4.629 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.682 8.478 -5.515 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -4.440 8.653 -4.615 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.895 7.585 -3.300 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.282 6.904 -4.898 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -7.408 6.422 -6.702 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -5.718 6.268 -6.165 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.016 5.448 -5.265 1.00 0.00 H new ATOM 305 N ARG A 20 -4.847 4.656 -1.636 1.00 0.00 N ATOM 306 CA ARG A 20 -3.863 4.404 -0.545 1.00 0.00 C ATOM 307 C ARG A 20 -2.448 4.345 -1.125 1.00 0.00 C ATOM 308 O ARG A 20 -2.251 4.495 -2.312 1.00 0.00 O ATOM 309 CB ARG A 20 -4.260 3.054 0.049 1.00 0.00 C ATOM 310 CG ARG A 20 -5.454 3.242 0.986 1.00 0.00 C ATOM 311 CD ARG A 20 -5.033 4.090 2.189 1.00 0.00 C ATOM 312 NE ARG A 20 -6.034 5.190 2.251 1.00 0.00 N ATOM 313 CZ ARG A 20 -6.083 5.974 3.294 1.00 0.00 C ATOM 314 NH1 ARG A 20 -6.809 5.644 4.327 1.00 0.00 N ATOM 315 NH2 ARG A 20 -5.401 7.086 3.305 1.00 0.00 N ATOM 0 H ARG A 20 -5.238 3.821 -2.072 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.868 5.191 0.209 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.515 2.355 -0.747 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.420 2.623 0.594 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.273 3.727 0.455 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.822 2.273 1.322 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.035 3.502 3.107 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.023 4.481 2.063 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.683 5.332 1.477 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.339 4.773 4.320 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.846 6.257 5.141 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.830 7.342 2.499 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -5.439 7.699 4.119 1.00 0.00 H new ATOM 329 N TYR A 21 -1.460 4.135 -0.299 1.00 0.00 N ATOM 330 CA TYR A 21 -0.063 4.078 -0.817 1.00 0.00 C ATOM 331 C TYR A 21 0.536 2.684 -0.622 1.00 0.00 C ATOM 332 O TYR A 21 0.219 1.985 0.321 1.00 0.00 O ATOM 333 CB TYR A 21 0.711 5.099 0.017 1.00 0.00 C ATOM 334 CG TYR A 21 0.490 6.486 -0.533 1.00 0.00 C ATOM 335 CD1 TYR A 21 1.303 6.968 -1.565 1.00 0.00 C ATOM 336 CD2 TYR A 21 -0.522 7.294 -0.004 1.00 0.00 C ATOM 337 CE1 TYR A 21 1.103 8.259 -2.069 1.00 0.00 C ATOM 338 CE2 TYR A 21 -0.721 8.585 -0.507 1.00 0.00 C ATOM 339 CZ TYR A 21 0.091 9.068 -1.539 1.00 0.00 C ATOM 340 OH TYR A 21 -0.107 10.339 -2.034 1.00 0.00 O ATOM 0 H TYR A 21 -1.558 4.001 0.707 1.00 0.00 H new ATOM 0 HA TYR A 21 -0.022 4.293 -1.885 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.385 5.054 1.056 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.774 4.859 0.006 1.00 0.00 H new ATOM 0 HD1 TYR A 21 2.085 6.344 -1.973 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.150 6.922 0.792 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.729 8.631 -2.866 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -1.502 9.209 -0.098 1.00 0.00 H new ATOM 0 HH TYR A 21 -0.850 10.764 -1.556 1.00 0.00 H new ATOM 350 N PHE A 22 1.416 2.289 -1.499 1.00 0.00 N ATOM 351 CA PHE A 22 2.057 0.952 -1.365 1.00 0.00 C ATOM 352 C PHE A 22 3.517 1.029 -1.823 1.00 0.00 C ATOM 353 O PHE A 22 4.000 2.077 -2.196 1.00 0.00 O ATOM 354 CB PHE A 22 1.228 0.022 -2.255 1.00 0.00 C ATOM 355 CG PHE A 22 1.639 0.167 -3.702 1.00 0.00 C ATOM 356 CD1 PHE A 22 1.041 1.149 -4.505 1.00 0.00 C ATOM 357 CD2 PHE A 22 2.603 -0.692 -4.247 1.00 0.00 C ATOM 358 CE1 PHE A 22 1.408 1.273 -5.851 1.00 0.00 C ATOM 359 CE2 PHE A 22 2.968 -0.571 -5.594 1.00 0.00 C ATOM 360 CZ PHE A 22 2.372 0.413 -6.396 1.00 0.00 C ATOM 0 H PHE A 22 1.719 2.836 -2.305 1.00 0.00 H new ATOM 0 HA PHE A 22 2.077 0.591 -0.337 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.362 -1.011 -1.935 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.169 0.255 -2.147 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.297 1.810 -4.085 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.065 -1.447 -3.628 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.949 2.031 -6.469 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.708 -1.235 -6.015 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.656 0.508 -7.434 1.00 0.00 H new ATOM 370 N TYR A 23 4.228 -0.062 -1.791 1.00 0.00 N ATOM 371 CA TYR A 23 5.662 -0.028 -2.210 1.00 0.00 C ATOM 372 C TYR A 23 5.813 -0.445 -3.669 1.00 0.00 C ATOM 373 O TYR A 23 5.890 -1.616 -3.981 1.00 0.00 O ATOM 374 CB TYR A 23 6.358 -1.049 -1.312 1.00 0.00 C ATOM 375 CG TYR A 23 7.871 -0.887 -1.372 1.00 0.00 C ATOM 376 CD1 TYR A 23 8.503 -0.304 -2.485 1.00 0.00 C ATOM 377 CD2 TYR A 23 8.644 -1.317 -0.289 1.00 0.00 C ATOM 378 CE1 TYR A 23 9.894 -0.161 -2.506 1.00 0.00 C ATOM 379 CE2 TYR A 23 10.035 -1.168 -0.309 1.00 0.00 C ATOM 380 CZ TYR A 23 10.661 -0.592 -1.418 1.00 0.00 C ATOM 381 OH TYR A 23 12.034 -0.448 -1.440 1.00 0.00 O ATOM 0 H TYR A 23 3.883 -0.975 -1.494 1.00 0.00 H new ATOM 0 HA TYR A 23 6.082 0.973 -2.118 1.00 0.00 H new ATOM 0 HB2 TYR A 23 6.016 -0.927 -0.284 1.00 0.00 H new ATOM 0 HB3 TYR A 23 6.084 -2.058 -1.622 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.913 0.034 -3.324 1.00 0.00 H new ATOM 0 HD2 TYR A 23 8.164 -1.767 0.568 1.00 0.00 H new ATOM 0 HE1 TYR A 23 10.377 0.283 -3.364 1.00 0.00 H new ATOM 0 HE2 TYR A 23 10.625 -1.498 0.533 1.00 0.00 H new ATOM 0 HH TYR A 23 12.413 -0.797 -0.606 1.00 0.00 H new ATOM 391 N ASN A 24 5.922 0.497 -4.560 1.00 0.00 N ATOM 392 CA ASN A 24 6.134 0.122 -5.979 1.00 0.00 C ATOM 393 C ASN A 24 7.610 -0.176 -6.174 1.00 0.00 C ATOM 394 O ASN A 24 8.301 0.508 -6.898 1.00 0.00 O ATOM 395 CB ASN A 24 5.726 1.338 -6.810 1.00 0.00 C ATOM 396 CG ASN A 24 5.683 0.945 -8.287 1.00 0.00 C ATOM 397 OD1 ASN A 24 6.432 0.093 -8.722 1.00 0.00 O ATOM 398 ND2 ASN A 24 4.828 1.530 -9.081 1.00 0.00 N ATOM 0 H ASN A 24 5.874 1.498 -4.369 1.00 0.00 H new ATOM 0 HA ASN A 24 5.556 -0.754 -6.272 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.750 1.702 -6.489 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.435 2.152 -6.658 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.789 1.272 -10.067 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.199 2.245 -8.715 1.00 0.00 H new ATOM 405 N ALA A 25 8.108 -1.187 -5.523 1.00 0.00 N ATOM 406 CA ALA A 25 9.547 -1.510 -5.681 1.00 0.00 C ATOM 407 C ALA A 25 9.880 -1.500 -7.169 1.00 0.00 C ATOM 408 O ALA A 25 10.988 -1.211 -7.572 1.00 0.00 O ATOM 409 CB ALA A 25 9.725 -2.899 -5.065 1.00 0.00 C ATOM 0 H ALA A 25 7.586 -1.797 -4.895 1.00 0.00 H new ATOM 0 HA ALA A 25 10.211 -0.796 -5.194 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.769 -3.202 -5.147 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.437 -2.871 -4.014 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.096 -3.615 -5.594 1.00 0.00 H new ATOM 415 N LYS A 26 8.903 -1.770 -7.991 1.00 0.00 N ATOM 416 CA LYS A 26 9.138 -1.733 -9.456 1.00 0.00 C ATOM 417 C LYS A 26 9.457 -0.293 -9.857 1.00 0.00 C ATOM 418 O LYS A 26 10.274 -0.041 -10.721 1.00 0.00 O ATOM 419 CB LYS A 26 7.822 -2.195 -10.082 1.00 0.00 C ATOM 420 CG LYS A 26 8.093 -3.345 -11.050 1.00 0.00 C ATOM 421 CD LYS A 26 7.138 -3.244 -12.239 1.00 0.00 C ATOM 422 CE LYS A 26 6.924 -4.633 -12.843 1.00 0.00 C ATOM 423 NZ LYS A 26 5.494 -4.952 -12.575 1.00 0.00 N ATOM 0 H LYS A 26 7.954 -2.014 -7.708 1.00 0.00 H new ATOM 0 HA LYS A 26 9.967 -2.362 -9.779 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.130 -2.517 -9.304 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.347 -1.367 -10.608 1.00 0.00 H new ATOM 0 HG2 LYS A 26 9.126 -3.308 -11.395 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.960 -4.301 -10.543 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.184 -2.825 -11.918 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.547 -2.568 -12.990 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.136 -4.636 -13.912 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.585 -5.369 -12.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.270 -5.892 -12.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.324 -4.949 -11.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 4.888 -4.238 -13.028 1.00 0.00 H new ATOM 437 N ALA A 27 8.831 0.656 -9.210 1.00 0.00 N ATOM 438 CA ALA A 27 9.112 2.083 -9.522 1.00 0.00 C ATOM 439 C ALA A 27 10.286 2.559 -8.663 1.00 0.00 C ATOM 440 O ALA A 27 10.918 3.556 -8.949 1.00 0.00 O ATOM 441 CB ALA A 27 7.831 2.834 -9.159 1.00 0.00 C ATOM 0 H ALA A 27 8.137 0.501 -8.479 1.00 0.00 H new ATOM 0 HA ALA A 27 9.381 2.246 -10.566 1.00 0.00 H new ATOM 0 HB1 ALA A 27 7.962 3.897 -9.363 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.003 2.450 -9.755 1.00 0.00 H new ATOM 0 HB3 ALA A 27 7.613 2.692 -8.101 1.00 0.00 H new ATOM 447 N GLY A 28 10.585 1.838 -7.612 1.00 0.00 N ATOM 448 CA GLY A 28 11.723 2.225 -6.729 1.00 0.00 C ATOM 449 C GLY A 28 11.231 3.112 -5.585 1.00 0.00 C ATOM 450 O GLY A 28 12.015 3.685 -4.855 1.00 0.00 O ATOM 0 H GLY A 28 10.087 0.995 -7.328 1.00 0.00 H new ATOM 0 HA2 GLY A 28 12.199 1.331 -6.326 1.00 0.00 H new ATOM 0 HA3 GLY A 28 12.478 2.755 -7.309 1.00 0.00 H new ATOM 454 N LEU A 29 9.945 3.221 -5.410 1.00 0.00 N ATOM 455 CA LEU A 29 9.417 4.058 -4.316 1.00 0.00 C ATOM 456 C LEU A 29 7.958 3.690 -4.071 1.00 0.00 C ATOM 457 O LEU A 29 7.401 2.826 -4.719 1.00 0.00 O ATOM 458 CB LEU A 29 9.557 5.502 -4.809 1.00 0.00 C ATOM 459 CG LEU A 29 8.376 5.874 -5.708 1.00 0.00 C ATOM 460 CD1 LEU A 29 8.586 7.284 -6.254 1.00 0.00 C ATOM 461 CD2 LEU A 29 8.285 4.884 -6.871 1.00 0.00 C ATOM 0 H LEU A 29 9.239 2.761 -5.984 1.00 0.00 H new ATOM 0 HA LEU A 29 9.947 3.919 -3.374 1.00 0.00 H new ATOM 0 HB2 LEU A 29 9.603 6.181 -3.958 1.00 0.00 H new ATOM 0 HB3 LEU A 29 10.491 5.617 -5.359 1.00 0.00 H new ATOM 0 HG LEU A 29 7.452 5.838 -5.131 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.747 7.554 -6.895 1.00 0.00 H new ATOM 0 HD12 LEU A 29 8.651 7.989 -5.425 1.00 0.00 H new ATOM 0 HD13 LEU A 29 9.510 7.317 -6.832 1.00 0.00 H new ATOM 0 HD21 LEU A 29 7.443 5.150 -7.510 1.00 0.00 H new ATOM 0 HD22 LEU A 29 9.207 4.919 -7.451 1.00 0.00 H new ATOM 0 HD23 LEU A 29 8.140 3.877 -6.481 1.00 0.00 H new ATOM 473 N CYS A 30 7.340 4.347 -3.151 1.00 0.00 N ATOM 474 CA CYS A 30 5.910 4.055 -2.855 1.00 0.00 C ATOM 475 C CYS A 30 5.009 4.793 -3.846 1.00 0.00 C ATOM 476 O CYS A 30 5.348 5.848 -4.345 1.00 0.00 O ATOM 477 CB CYS A 30 5.679 4.567 -1.432 1.00 0.00 C ATOM 478 SG CYS A 30 6.622 3.554 -0.265 1.00 0.00 S ATOM 0 H CYS A 30 7.759 5.082 -2.581 1.00 0.00 H new ATOM 0 HA CYS A 30 5.679 2.993 -2.942 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.986 5.610 -1.355 1.00 0.00 H new ATOM 0 HB3 CYS A 30 4.617 4.528 -1.188 1.00 0.00 H new ATOM 483 N GLN A 31 3.864 4.244 -4.133 1.00 0.00 N ATOM 484 CA GLN A 31 2.936 4.910 -5.090 1.00 0.00 C ATOM 485 C GLN A 31 1.495 4.760 -4.604 1.00 0.00 C ATOM 486 O GLN A 31 1.214 4.009 -3.691 1.00 0.00 O ATOM 487 CB GLN A 31 3.133 4.172 -6.415 1.00 0.00 C ATOM 488 CG GLN A 31 4.448 4.613 -7.058 1.00 0.00 C ATOM 489 CD GLN A 31 4.185 5.077 -8.492 1.00 0.00 C ATOM 490 OE1 GLN A 31 3.067 5.405 -8.840 1.00 0.00 O ATOM 491 NE2 GLN A 31 5.172 5.119 -9.344 1.00 0.00 N ATOM 0 H GLN A 31 3.529 3.362 -3.746 1.00 0.00 H new ATOM 0 HA GLN A 31 3.135 5.977 -5.188 1.00 0.00 H new ATOM 0 HB2 GLN A 31 3.143 3.095 -6.245 1.00 0.00 H new ATOM 0 HB3 GLN A 31 2.300 4.381 -7.086 1.00 0.00 H new ATOM 0 HG2 GLN A 31 4.895 5.421 -6.479 1.00 0.00 H new ATOM 0 HG3 GLN A 31 5.160 3.788 -7.056 1.00 0.00 H new ATOM 0 HE21 GLN A 31 6.110 4.844 -9.052 1.00 0.00 H new ATOM 0 HE22 GLN A 31 5.006 5.427 -10.302 1.00 0.00 H new ATOM 500 N THR A 32 0.578 5.465 -5.203 1.00 0.00 N ATOM 501 CA THR A 32 -0.839 5.348 -4.766 1.00 0.00 C ATOM 502 C THR A 32 -1.533 4.220 -5.530 1.00 0.00 C ATOM 503 O THR A 32 -1.270 3.988 -6.692 1.00 0.00 O ATOM 504 CB THR A 32 -1.474 6.700 -5.098 1.00 0.00 C ATOM 505 OG1 THR A 32 -1.138 7.064 -6.428 1.00 0.00 O ATOM 506 CG2 THR A 32 -0.955 7.764 -4.128 1.00 0.00 C ATOM 0 H THR A 32 0.747 6.114 -5.972 1.00 0.00 H new ATOM 0 HA THR A 32 -0.927 5.112 -3.705 1.00 0.00 H new ATOM 0 HB THR A 32 -2.557 6.626 -5.004 1.00 0.00 H new ATOM 0 HG1 THR A 32 -1.545 7.929 -6.643 1.00 0.00 H new ATOM 0 HG21 THR A 32 -1.409 8.726 -4.366 1.00 0.00 H new ATOM 0 HG22 THR A 32 -1.215 7.483 -3.107 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.128 7.841 -4.219 1.00 0.00 H new ATOM 514 N PHE A 33 -2.419 3.518 -4.880 1.00 0.00 N ATOM 515 CA PHE A 33 -3.136 2.404 -5.566 1.00 0.00 C ATOM 516 C PHE A 33 -4.608 2.387 -5.149 1.00 0.00 C ATOM 517 O PHE A 33 -4.999 3.020 -4.189 1.00 0.00 O ATOM 518 CB PHE A 33 -2.416 1.124 -5.122 1.00 0.00 C ATOM 519 CG PHE A 33 -2.881 0.701 -3.744 1.00 0.00 C ATOM 520 CD1 PHE A 33 -2.236 1.193 -2.600 1.00 0.00 C ATOM 521 CD2 PHE A 33 -3.951 -0.193 -3.611 1.00 0.00 C ATOM 522 CE1 PHE A 33 -2.660 0.794 -1.331 1.00 0.00 C ATOM 523 CE2 PHE A 33 -4.375 -0.593 -2.338 1.00 0.00 C ATOM 524 CZ PHE A 33 -3.730 -0.100 -1.197 1.00 0.00 C ATOM 0 H PHE A 33 -2.678 3.666 -3.905 1.00 0.00 H new ATOM 0 HA PHE A 33 -3.123 2.509 -6.651 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -2.609 0.325 -5.838 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -1.339 1.291 -5.113 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -1.410 1.882 -2.701 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -4.449 -0.574 -4.490 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.162 1.175 -0.452 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -5.200 -1.282 -2.236 1.00 0.00 H new ATOM 0 HZ PHE A 33 -4.057 -0.409 -0.215 1.00 0.00 H new ATOM 534 N VAL A 34 -5.426 1.674 -5.870 1.00 0.00 N ATOM 535 CA VAL A 34 -6.874 1.621 -5.521 1.00 0.00 C ATOM 536 C VAL A 34 -7.089 0.740 -4.290 1.00 0.00 C ATOM 537 O VAL A 34 -6.685 -0.404 -4.256 1.00 0.00 O ATOM 538 CB VAL A 34 -7.557 1.012 -6.744 1.00 0.00 C ATOM 539 CG1 VAL A 34 -9.074 1.069 -6.564 1.00 0.00 C ATOM 540 CG2 VAL A 34 -7.163 1.805 -7.993 1.00 0.00 C ATOM 0 H VAL A 34 -5.156 1.125 -6.686 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.276 2.605 -5.280 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.244 -0.026 -6.856 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -9.561 0.634 -7.437 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -9.356 0.507 -5.674 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -9.388 2.107 -6.453 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -7.649 1.372 -8.867 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.477 2.843 -7.879 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -6.081 1.766 -8.123 1.00 0.00 H new ATOM 550 N TYR A 35 -7.719 1.268 -3.276 1.00 0.00 N ATOM 551 CA TYR A 35 -7.955 0.467 -2.037 1.00 0.00 C ATOM 552 C TYR A 35 -9.446 0.124 -1.910 1.00 0.00 C ATOM 553 O TYR A 35 -10.301 0.880 -2.328 1.00 0.00 O ATOM 554 CB TYR A 35 -7.510 1.388 -0.901 1.00 0.00 C ATOM 555 CG TYR A 35 -7.778 0.731 0.430 1.00 0.00 C ATOM 556 CD1 TYR A 35 -7.665 -0.658 0.560 1.00 0.00 C ATOM 557 CD2 TYR A 35 -8.129 1.512 1.537 1.00 0.00 C ATOM 558 CE1 TYR A 35 -7.904 -1.264 1.798 1.00 0.00 C ATOM 559 CE2 TYR A 35 -8.368 0.905 2.776 1.00 0.00 C ATOM 560 CZ TYR A 35 -8.255 -0.484 2.906 1.00 0.00 C ATOM 561 OH TYR A 35 -8.489 -1.085 4.127 1.00 0.00 O ATOM 0 H TYR A 35 -8.082 2.221 -3.250 1.00 0.00 H new ATOM 0 HA TYR A 35 -7.415 -0.480 -2.034 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -6.448 1.612 -0.998 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -8.043 2.337 -0.961 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -7.394 -1.261 -0.294 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -8.216 2.584 1.436 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -7.818 -2.336 1.899 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -8.639 1.508 3.630 1.00 0.00 H new ATOM 0 HH TYR A 35 -8.720 -0.401 4.789 1.00 0.00 H new ATOM 571 N GLY A 36 -9.769 -1.015 -1.350 1.00 0.00 N ATOM 572 CA GLY A 36 -11.205 -1.401 -1.215 1.00 0.00 C ATOM 573 C GLY A 36 -11.746 -0.976 0.154 1.00 0.00 C ATOM 574 O GLY A 36 -12.909 -1.165 0.450 1.00 0.00 O ATOM 0 H GLY A 36 -9.101 -1.692 -0.982 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -11.790 -0.932 -2.006 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -11.311 -2.479 -1.336 1.00 0.00 H new ATOM 578 N ALA A 37 -10.919 -0.405 0.992 1.00 0.00 N ATOM 579 CA ALA A 37 -11.394 0.032 2.345 1.00 0.00 C ATOM 580 C ALA A 37 -11.627 -1.178 3.257 1.00 0.00 C ATOM 581 O ALA A 37 -11.996 -1.037 4.406 1.00 0.00 O ATOM 582 CB ALA A 37 -12.710 0.774 2.096 1.00 0.00 C ATOM 0 H ALA A 37 -9.934 -0.221 0.800 1.00 0.00 H new ATOM 0 HA ALA A 37 -10.658 0.663 2.843 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -13.116 1.123 3.045 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -12.528 1.628 1.443 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -13.424 0.100 1.622 1.00 0.00 H new ATOM 588 N CYS A 38 -11.411 -2.366 2.761 1.00 0.00 N ATOM 589 CA CYS A 38 -11.617 -3.580 3.609 1.00 0.00 C ATOM 590 C CYS A 38 -10.770 -4.736 3.078 1.00 0.00 C ATOM 591 O CYS A 38 -10.456 -4.803 1.907 1.00 0.00 O ATOM 592 CB CYS A 38 -13.119 -3.928 3.539 1.00 0.00 C ATOM 593 SG CYS A 38 -13.891 -3.250 2.042 1.00 0.00 S ATOM 0 H CYS A 38 -11.101 -2.551 1.807 1.00 0.00 H new ATOM 0 HA CYS A 38 -11.315 -3.397 4.640 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -13.244 -5.011 3.555 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -13.626 -3.535 4.421 1.00 0.00 H new ATOM 598 N ARG A 39 -10.385 -5.644 3.935 1.00 0.00 N ATOM 599 CA ARG A 39 -9.543 -6.788 3.482 1.00 0.00 C ATOM 600 C ARG A 39 -8.206 -6.266 2.955 1.00 0.00 C ATOM 601 O ARG A 39 -7.599 -6.849 2.079 1.00 0.00 O ATOM 602 CB ARG A 39 -10.341 -7.454 2.360 1.00 0.00 C ATOM 603 CG ARG A 39 -10.786 -8.848 2.809 1.00 0.00 C ATOM 604 CD ARG A 39 -12.304 -8.861 3.005 1.00 0.00 C ATOM 605 NE ARG A 39 -12.554 -9.931 4.010 1.00 0.00 N ATOM 606 CZ ARG A 39 -13.593 -9.857 4.795 1.00 0.00 C ATOM 607 NH1 ARG A 39 -14.714 -9.357 4.350 1.00 0.00 N ATOM 608 NH2 ARG A 39 -13.515 -10.286 6.026 1.00 0.00 N ATOM 0 H ARG A 39 -10.617 -5.643 4.928 1.00 0.00 H new ATOM 0 HA ARG A 39 -9.322 -7.488 4.288 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -11.210 -6.847 2.107 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -9.731 -7.528 1.460 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -10.498 -9.590 2.065 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -10.286 -9.119 3.739 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -12.664 -7.895 3.359 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -12.821 -9.071 2.069 1.00 0.00 H new ATOM 0 HE ARG A 39 -11.913 -10.721 4.084 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -14.778 -9.024 3.388 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -15.526 -9.299 4.964 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -12.641 -10.679 6.375 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -14.328 -10.228 6.639 1.00 0.00 H new ATOM 622 N ALA A 40 -7.748 -5.164 3.483 1.00 0.00 N ATOM 623 CA ALA A 40 -6.454 -4.589 3.016 1.00 0.00 C ATOM 624 C ALA A 40 -5.276 -5.397 3.570 1.00 0.00 C ATOM 625 O ALA A 40 -5.447 -6.308 4.355 1.00 0.00 O ATOM 626 CB ALA A 40 -6.435 -3.166 3.574 1.00 0.00 C ATOM 0 H ALA A 40 -8.215 -4.635 4.220 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.364 -4.608 1.930 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -5.512 -2.670 3.275 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -7.288 -2.611 3.184 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.492 -3.201 4.662 1.00 0.00 H new ATOM 632 N LYS A 41 -4.084 -5.065 3.161 1.00 0.00 N ATOM 633 CA LYS A 41 -2.887 -5.805 3.656 1.00 0.00 C ATOM 634 C LYS A 41 -1.930 -4.829 4.344 1.00 0.00 C ATOM 635 O LYS A 41 -2.231 -3.663 4.503 1.00 0.00 O ATOM 636 CB LYS A 41 -2.238 -6.395 2.404 1.00 0.00 C ATOM 637 CG LYS A 41 -3.315 -7.004 1.504 1.00 0.00 C ATOM 638 CD LYS A 41 -2.660 -7.916 0.464 1.00 0.00 C ATOM 639 CE LYS A 41 -2.522 -9.329 1.035 1.00 0.00 C ATOM 640 NZ LYS A 41 -2.200 -10.187 -0.140 1.00 0.00 N ATOM 0 H LYS A 41 -3.885 -4.311 2.503 1.00 0.00 H new ATOM 0 HA LYS A 41 -3.143 -6.578 4.381 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -1.695 -5.619 1.864 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.511 -7.157 2.684 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -4.026 -7.572 2.104 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -3.877 -6.214 1.007 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.260 -7.937 -0.445 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -1.680 -7.526 0.190 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.734 -9.376 1.787 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -3.444 -9.651 1.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.090 -11.173 0.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.971 -10.127 -0.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -1.314 -9.860 -0.576 1.00 0.00 H new ATOM 654 N ARG A 42 -0.774 -5.284 4.741 1.00 0.00 N ATOM 655 CA ARG A 42 0.189 -4.359 5.402 1.00 0.00 C ATOM 656 C ARG A 42 0.734 -3.372 4.367 1.00 0.00 C ATOM 657 O ARG A 42 1.287 -2.343 4.703 1.00 0.00 O ATOM 658 CB ARG A 42 1.313 -5.243 5.946 1.00 0.00 C ATOM 659 CG ARG A 42 0.725 -6.504 6.586 1.00 0.00 C ATOM 660 CD ARG A 42 1.531 -6.864 7.838 1.00 0.00 C ATOM 661 NE ARG A 42 1.791 -8.327 7.727 1.00 0.00 N ATOM 662 CZ ARG A 42 0.964 -9.179 8.268 1.00 0.00 C ATOM 663 NH1 ARG A 42 -0.318 -9.067 8.054 1.00 0.00 N ATOM 664 NH2 ARG A 42 1.418 -10.139 9.027 1.00 0.00 N ATOM 0 H ARG A 42 -0.456 -6.248 4.638 1.00 0.00 H new ATOM 0 HA ARG A 42 -0.275 -3.780 6.201 1.00 0.00 H new ATOM 0 HB2 ARG A 42 1.993 -5.518 5.140 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.897 -4.691 6.682 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -0.320 -6.338 6.848 1.00 0.00 H new ATOM 0 HG3 ARG A 42 0.748 -7.330 5.875 1.00 0.00 H new ATOM 0 HD2 ARG A 42 2.463 -6.301 7.882 1.00 0.00 H new ATOM 0 HD3 ARG A 42 0.974 -6.631 8.746 1.00 0.00 H new ATOM 0 HE ARG A 42 2.615 -8.662 7.228 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -0.673 -8.314 7.464 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -0.966 -9.732 8.476 1.00 0.00 H new ATOM 0 HH21 ARG A 42 2.420 -10.224 9.198 1.00 0.00 H new ATOM 0 HH22 ARG A 42 0.771 -10.805 9.449 1.00 0.00 H new ATOM 678 N ASN A 43 0.575 -3.677 3.105 1.00 0.00 N ATOM 679 CA ASN A 43 1.075 -2.757 2.043 1.00 0.00 C ATOM 680 C ASN A 43 -0.044 -1.809 1.606 1.00 0.00 C ATOM 681 O ASN A 43 -0.479 -1.817 0.471 1.00 0.00 O ATOM 682 CB ASN A 43 1.497 -3.666 0.888 1.00 0.00 C ATOM 683 CG ASN A 43 2.614 -2.987 0.098 1.00 0.00 C ATOM 684 OD1 ASN A 43 2.404 -2.527 -1.005 1.00 0.00 O ATOM 685 ND2 ASN A 43 3.807 -2.906 0.616 1.00 0.00 N ATOM 0 H ASN A 43 0.120 -4.524 2.765 1.00 0.00 H new ATOM 0 HA ASN A 43 1.903 -2.137 2.387 1.00 0.00 H new ATOM 0 HB2 ASN A 43 1.839 -4.627 1.272 1.00 0.00 H new ATOM 0 HB3 ASN A 43 0.646 -3.867 0.238 1.00 0.00 H new ATOM 0 HD21 ASN A 43 4.560 -2.457 0.095 1.00 0.00 H new ATOM 0 HD22 ASN A 43 3.988 -3.291 1.543 1.00 0.00 H new ATOM 692 N ASN A 44 -0.510 -0.995 2.508 1.00 0.00 N ATOM 693 CA ASN A 44 -1.604 -0.037 2.181 1.00 0.00 C ATOM 694 C ASN A 44 -1.516 1.152 3.142 1.00 0.00 C ATOM 695 O ASN A 44 -2.219 1.223 4.130 1.00 0.00 O ATOM 696 CB ASN A 44 -2.887 -0.843 2.399 1.00 0.00 C ATOM 697 CG ASN A 44 -4.113 0.072 2.350 1.00 0.00 C ATOM 698 OD1 ASN A 44 -4.042 1.229 2.707 1.00 0.00 O ATOM 699 ND2 ASN A 44 -5.245 -0.408 1.913 1.00 0.00 N ATOM 0 H ASN A 44 -0.176 -0.951 3.471 1.00 0.00 H new ATOM 0 HA ASN A 44 -1.556 0.365 1.169 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -2.972 -1.615 1.634 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -2.844 -1.351 3.362 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -6.070 0.190 1.872 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -5.304 -1.381 1.613 1.00 0.00 H new ATOM 706 N PHE A 45 -0.633 2.072 2.870 1.00 0.00 N ATOM 707 CA PHE A 45 -0.471 3.249 3.771 1.00 0.00 C ATOM 708 C PHE A 45 -1.290 4.436 3.258 1.00 0.00 C ATOM 709 O PHE A 45 -1.595 4.533 2.088 1.00 0.00 O ATOM 710 CB PHE A 45 1.028 3.558 3.734 1.00 0.00 C ATOM 711 CG PHE A 45 1.808 2.272 3.910 1.00 0.00 C ATOM 712 CD1 PHE A 45 2.111 1.477 2.797 1.00 0.00 C ATOM 713 CD2 PHE A 45 2.224 1.872 5.188 1.00 0.00 C ATOM 714 CE1 PHE A 45 2.830 0.284 2.960 1.00 0.00 C ATOM 715 CE2 PHE A 45 2.943 0.679 5.351 1.00 0.00 C ATOM 716 CZ PHE A 45 3.246 -0.116 4.238 1.00 0.00 C ATOM 0 H PHE A 45 -0.014 2.060 2.060 1.00 0.00 H new ATOM 0 HA PHE A 45 -0.823 3.052 4.783 1.00 0.00 H new ATOM 0 HB2 PHE A 45 1.291 4.030 2.787 1.00 0.00 H new ATOM 0 HB3 PHE A 45 1.285 4.264 4.524 1.00 0.00 H new ATOM 0 HD1 PHE A 45 1.790 1.783 1.812 1.00 0.00 H new ATOM 0 HD2 PHE A 45 1.991 2.483 6.047 1.00 0.00 H new ATOM 0 HE1 PHE A 45 3.063 -0.327 2.101 1.00 0.00 H new ATOM 0 HE2 PHE A 45 3.264 0.373 6.336 1.00 0.00 H new ATOM 0 HZ PHE A 45 3.799 -1.035 4.364 1.00 0.00 H new ATOM 726 N LYS A 46 -1.650 5.336 4.129 1.00 0.00 N ATOM 727 CA LYS A 46 -2.456 6.516 3.698 1.00 0.00 C ATOM 728 C LYS A 46 -1.561 7.549 3.013 1.00 0.00 C ATOM 729 O LYS A 46 -2.019 8.369 2.241 1.00 0.00 O ATOM 730 CB LYS A 46 -3.033 7.090 4.992 1.00 0.00 C ATOM 731 CG LYS A 46 -3.771 5.990 5.757 1.00 0.00 C ATOM 732 CD LYS A 46 -3.667 6.256 7.260 1.00 0.00 C ATOM 733 CE LYS A 46 -2.695 5.256 7.890 1.00 0.00 C ATOM 734 NZ LYS A 46 -1.878 6.059 8.841 1.00 0.00 N ATOM 0 H LYS A 46 -1.422 5.307 5.123 1.00 0.00 H new ATOM 0 HA LYS A 46 -3.233 6.245 2.984 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.233 7.501 5.608 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.715 7.910 4.766 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -4.818 5.961 5.454 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.343 5.016 5.519 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -3.322 7.275 7.437 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -4.649 6.167 7.725 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.229 4.458 8.405 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -2.069 4.784 7.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -1.187 5.441 9.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -1.376 6.807 8.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -2.500 6.491 9.554 1.00 0.00 H new ATOM 748 N SER A 47 -0.289 7.520 3.290 1.00 0.00 N ATOM 749 CA SER A 47 0.632 8.506 2.659 1.00 0.00 C ATOM 750 C SER A 47 1.889 7.810 2.137 1.00 0.00 C ATOM 751 O SER A 47 2.249 6.740 2.586 1.00 0.00 O ATOM 752 CB SER A 47 0.990 9.483 3.776 1.00 0.00 C ATOM 753 OG SER A 47 1.708 8.791 4.786 1.00 0.00 O ATOM 0 H SER A 47 0.154 6.857 3.926 1.00 0.00 H new ATOM 0 HA SER A 47 0.173 9.006 1.806 1.00 0.00 H new ATOM 0 HB2 SER A 47 1.591 10.302 3.381 1.00 0.00 H new ATOM 0 HB3 SER A 47 0.085 9.925 4.193 1.00 0.00 H new ATOM 0 HG SER A 47 1.942 9.414 5.506 1.00 0.00 H new ATOM 759 N ALA A 48 2.563 8.417 1.202 1.00 0.00 N ATOM 760 CA ALA A 48 3.802 7.799 0.653 1.00 0.00 C ATOM 761 C ALA A 48 4.935 7.928 1.672 1.00 0.00 C ATOM 762 O ALA A 48 5.878 7.160 1.674 1.00 0.00 O ATOM 763 CB ALA A 48 4.117 8.605 -0.606 1.00 0.00 C ATOM 0 H ALA A 48 2.309 9.316 0.793 1.00 0.00 H new ATOM 0 HA ALA A 48 3.683 6.738 0.435 1.00 0.00 H new ATOM 0 HB1 ALA A 48 5.020 8.212 -1.073 1.00 0.00 H new ATOM 0 HB2 ALA A 48 3.284 8.528 -1.305 1.00 0.00 H new ATOM 0 HB3 ALA A 48 4.272 9.651 -0.339 1.00 0.00 H new ATOM 769 N GLU A 49 4.844 8.897 2.540 1.00 0.00 N ATOM 770 CA GLU A 49 5.908 9.088 3.568 1.00 0.00 C ATOM 771 C GLU A 49 5.781 8.022 4.658 1.00 0.00 C ATOM 772 O GLU A 49 6.703 7.771 5.406 1.00 0.00 O ATOM 773 CB GLU A 49 5.650 10.478 4.145 1.00 0.00 C ATOM 774 CG GLU A 49 6.944 11.293 4.112 1.00 0.00 C ATOM 775 CD GLU A 49 8.085 10.463 4.705 1.00 0.00 C ATOM 776 OE1 GLU A 49 8.699 9.718 3.958 1.00 0.00 O ATOM 777 OE2 GLU A 49 8.324 10.586 5.894 1.00 0.00 O ATOM 0 H GLU A 49 4.077 9.567 2.583 1.00 0.00 H new ATOM 0 HA GLU A 49 6.911 8.999 3.151 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.874 10.984 3.570 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.285 10.396 5.169 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.181 11.577 3.087 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.819 12.216 4.678 1.00 0.00 H new ATOM 784 N ASP A 50 4.648 7.387 4.740 1.00 0.00 N ATOM 785 CA ASP A 50 4.459 6.329 5.771 1.00 0.00 C ATOM 786 C ASP A 50 4.800 4.971 5.165 1.00 0.00 C ATOM 787 O ASP A 50 5.265 4.075 5.840 1.00 0.00 O ATOM 788 CB ASP A 50 2.979 6.397 6.152 1.00 0.00 C ATOM 789 CG ASP A 50 2.800 5.899 7.587 1.00 0.00 C ATOM 790 OD1 ASP A 50 3.184 4.773 7.856 1.00 0.00 O ATOM 791 OD2 ASP A 50 2.281 6.654 8.394 1.00 0.00 O ATOM 0 H ASP A 50 3.842 7.554 4.137 1.00 0.00 H new ATOM 0 HA ASP A 50 5.099 6.469 6.642 1.00 0.00 H new ATOM 0 HB2 ASP A 50 2.616 7.421 6.063 1.00 0.00 H new ATOM 0 HB3 ASP A 50 2.388 5.788 5.468 1.00 0.00 H new ATOM 796 N CYS A 51 4.590 4.822 3.887 1.00 0.00 N ATOM 797 CA CYS A 51 4.920 3.532 3.228 1.00 0.00 C ATOM 798 C CYS A 51 6.438 3.339 3.253 1.00 0.00 C ATOM 799 O CYS A 51 6.941 2.329 3.702 1.00 0.00 O ATOM 800 CB CYS A 51 4.404 3.682 1.792 1.00 0.00 C ATOM 801 SG CYS A 51 5.215 2.476 0.708 1.00 0.00 S ATOM 0 H CYS A 51 4.204 5.539 3.272 1.00 0.00 H new ATOM 0 HA CYS A 51 4.474 2.667 3.719 1.00 0.00 H new ATOM 0 HB2 CYS A 51 3.324 3.535 1.768 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.596 4.693 1.432 1.00 0.00 H new ATOM 806 N MET A 52 7.166 4.317 2.784 1.00 0.00 N ATOM 807 CA MET A 52 8.654 4.209 2.785 1.00 0.00 C ATOM 808 C MET A 52 9.172 4.186 4.224 1.00 0.00 C ATOM 809 O MET A 52 9.958 3.337 4.594 1.00 0.00 O ATOM 810 CB MET A 52 9.143 5.463 2.055 1.00 0.00 C ATOM 811 CG MET A 52 10.344 5.110 1.176 1.00 0.00 C ATOM 812 SD MET A 52 9.842 3.908 -0.080 1.00 0.00 S ATOM 813 CE MET A 52 11.455 3.118 -0.290 1.00 0.00 C ATOM 0 H MET A 52 6.795 5.186 2.400 1.00 0.00 H new ATOM 0 HA MET A 52 9.007 3.297 2.303 1.00 0.00 H new ATOM 0 HB2 MET A 52 8.341 5.876 1.443 1.00 0.00 H new ATOM 0 HB3 MET A 52 9.421 6.231 2.777 1.00 0.00 H new ATOM 0 HG2 MET A 52 10.735 6.009 0.699 1.00 0.00 H new ATOM 0 HG3 MET A 52 11.147 4.699 1.788 1.00 0.00 H new ATOM 0 HE1 MET A 52 11.378 2.327 -1.036 1.00 0.00 H new ATOM 0 HE2 MET A 52 12.183 3.859 -0.620 1.00 0.00 H new ATOM 0 HE3 MET A 52 11.777 2.691 0.660 1.00 0.00 H new ATOM 823 N ARG A 53 8.733 5.110 5.041 1.00 0.00 N ATOM 824 CA ARG A 53 9.194 5.134 6.461 1.00 0.00 C ATOM 825 C ARG A 53 9.232 3.707 7.003 1.00 0.00 C ATOM 826 O ARG A 53 10.151 3.311 7.693 1.00 0.00 O ATOM 827 CB ARG A 53 8.146 5.969 7.202 1.00 0.00 C ATOM 828 CG ARG A 53 8.394 5.888 8.710 1.00 0.00 C ATOM 829 CD ARG A 53 7.158 5.305 9.400 1.00 0.00 C ATOM 830 NE ARG A 53 6.497 6.469 10.054 1.00 0.00 N ATOM 831 CZ ARG A 53 6.165 6.408 11.314 1.00 0.00 C ATOM 832 NH1 ARG A 53 5.144 5.685 11.686 1.00 0.00 N ATOM 833 NH2 ARG A 53 6.851 7.073 12.203 1.00 0.00 N ATOM 0 H ARG A 53 8.076 5.847 4.786 1.00 0.00 H new ATOM 0 HA ARG A 53 10.194 5.552 6.577 1.00 0.00 H new ATOM 0 HB2 ARG A 53 8.193 7.006 6.871 1.00 0.00 H new ATOM 0 HB3 ARG A 53 7.145 5.605 6.968 1.00 0.00 H new ATOM 0 HG2 ARG A 53 9.265 5.265 8.913 1.00 0.00 H new ATOM 0 HG3 ARG A 53 8.612 6.879 9.107 1.00 0.00 H new ATOM 0 HD2 ARG A 53 6.493 4.826 8.681 1.00 0.00 H new ATOM 0 HD3 ARG A 53 7.435 4.546 10.132 1.00 0.00 H new ATOM 0 HE ARG A 53 6.304 7.314 9.516 1.00 0.00 H new ATOM 0 HH11 ARG A 53 4.605 5.167 10.991 1.00 0.00 H new ATOM 0 HH12 ARG A 53 4.885 5.638 12.671 1.00 0.00 H new ATOM 0 HH21 ARG A 53 7.647 7.641 11.913 1.00 0.00 H new ATOM 0 HH22 ARG A 53 6.591 7.025 13.188 1.00 0.00 H new ATOM 847 N THR A 54 8.241 2.926 6.674 1.00 0.00 N ATOM 848 CA THR A 54 8.210 1.514 7.140 1.00 0.00 C ATOM 849 C THR A 54 8.874 0.625 6.089 1.00 0.00 C ATOM 850 O THR A 54 9.658 -0.252 6.394 1.00 0.00 O ATOM 851 CB THR A 54 6.721 1.171 7.258 1.00 0.00 C ATOM 852 OG1 THR A 54 6.180 1.801 8.411 1.00 0.00 O ATOM 853 CG2 THR A 54 6.548 -0.344 7.372 1.00 0.00 C ATOM 0 H THR A 54 7.447 3.208 6.099 1.00 0.00 H new ATOM 0 HA THR A 54 8.737 1.367 8.083 1.00 0.00 H new ATOM 0 HB THR A 54 6.197 1.526 6.371 1.00 0.00 H new ATOM 0 HG1 THR A 54 5.227 1.583 8.486 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.488 -0.584 7.456 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.960 -0.825 6.485 1.00 0.00 H new ATOM 0 HG23 THR A 54 7.073 -0.705 8.257 1.00 0.00 H new ATOM 861 N CYS A 55 8.536 0.841 4.851 1.00 0.00 N ATOM 862 CA CYS A 55 9.108 0.017 3.750 1.00 0.00 C ATOM 863 C CYS A 55 10.446 0.581 3.268 1.00 0.00 C ATOM 864 O CYS A 55 10.818 0.413 2.124 1.00 0.00 O ATOM 865 CB CYS A 55 8.070 0.097 2.635 1.00 0.00 C ATOM 866 SG CYS A 55 6.515 -0.620 3.215 1.00 0.00 S ATOM 0 H CYS A 55 7.880 1.562 4.550 1.00 0.00 H new ATOM 0 HA CYS A 55 9.307 -1.005 4.072 1.00 0.00 H new ATOM 0 HB2 CYS A 55 7.917 1.135 2.338 1.00 0.00 H new ATOM 0 HB3 CYS A 55 8.424 -0.438 1.754 1.00 0.00 H new ATOM 871 N GLY A 56 11.177 1.238 4.120 1.00 0.00 N ATOM 872 CA GLY A 56 12.488 1.792 3.683 1.00 0.00 C ATOM 873 C GLY A 56 13.596 1.261 4.595 1.00 0.00 C ATOM 874 O GLY A 56 13.490 1.301 5.805 1.00 0.00 O ATOM 0 H GLY A 56 10.928 1.415 5.093 1.00 0.00 H new ATOM 0 HA2 GLY A 56 12.687 1.510 2.649 1.00 0.00 H new ATOM 0 HA3 GLY A 56 12.464 2.881 3.718 1.00 0.00 H new ATOM 878 N GLY A 57 14.660 0.763 4.024 1.00 0.00 N ATOM 879 CA GLY A 57 15.773 0.230 4.860 1.00 0.00 C ATOM 880 C GLY A 57 16.574 -0.797 4.057 1.00 0.00 C ATOM 881 O GLY A 57 16.951 -1.837 4.561 1.00 0.00 O ATOM 0 H GLY A 57 14.806 0.703 3.016 1.00 0.00 H new ATOM 0 HA2 GLY A 57 16.424 1.044 5.179 1.00 0.00 H new ATOM 0 HA3 GLY A 57 15.374 -0.231 5.763 1.00 0.00 H new ATOM 885 N ALA A 58 16.840 -0.515 2.809 1.00 0.00 N ATOM 886 CA ALA A 58 17.620 -1.478 1.978 1.00 0.00 C ATOM 887 C ALA A 58 18.965 -0.863 1.581 1.00 0.00 C ATOM 888 O ALA A 58 19.287 0.193 2.101 1.00 0.00 O ATOM 889 CB ALA A 58 16.758 -1.728 0.739 1.00 0.00 C ATOM 890 OXT ALA A 58 19.648 -1.458 0.765 1.00 0.00 O ATOM 0 H ALA A 58 16.552 0.338 2.330 1.00 0.00 H new ATOM 0 HA ALA A 58 17.837 -2.402 2.514 1.00 0.00 H new ATOM 0 HB1 ALA A 58 17.267 -2.429 0.077 1.00 0.00 H new ATOM 0 HB2 ALA A 58 15.798 -2.146 1.042 1.00 0.00 H new ATOM 0 HB3 ALA A 58 16.594 -0.787 0.214 1.00 0.00 H new TER 896 ALA A 58