USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 355 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 16 HIS : no HE2:sc= 0.365 K(o=0.71,f=-2.4) USER MOD Set 1.2: A 45 SER OG : rot 170:sc= 0.348 USER MOD Set 2.1: A 12 THR OG1 : rot 180:sc= -0.104 USER MOD Set 2.2: A 32 HIS : no HE2:sc= -0.537 X(o=-0.64,f=-0.61) USER MOD Single : A 4 LYS NZ :NH3+ 172:sc=-0.00802 (180deg=-0.0796) USER MOD Single : A 10 SER OG : rot -75:sc= 1.44 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 140:sc= -0.323 USER MOD Single : A 20 SER OG : rot -44:sc= 0.95 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -170:sc=-0.00745 (180deg=-0.121) USER MOD Single : A 24 SER OG : rot -92:sc= 1.25 USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 26 GLN : amide:sc= 0.0221 X(o=0.022,f=-0.046) USER MOD Single : A 28 LYS NZ :NH3+ -173:sc=-0.00373 (180deg=-0.0818) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 HIS :FLIP no HE2:sc= 0.183 F(o=-0.68,f=0.18) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.534 X(o=-0.53,f=-0.088) USER MOD Single : A 47 LYS NZ :NH3+ -115:sc= 0.622 (180deg=-0.00355) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.302 X(o=-0.3,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 38 N LYS A 4 12.745 -8.367 -5.053 1.00 0.00 N ATOM 39 CA LYS A 4 11.488 -9.051 -4.871 1.00 0.00 C ATOM 40 C LYS A 4 10.687 -8.284 -3.851 1.00 0.00 C ATOM 41 O LYS A 4 11.040 -8.263 -2.673 1.00 0.00 O ATOM 42 CB LYS A 4 11.668 -10.511 -4.370 1.00 0.00 C ATOM 43 CG LYS A 4 12.355 -11.511 -5.319 1.00 0.00 C ATOM 44 CD LYS A 4 13.819 -11.195 -5.569 1.00 0.00 C ATOM 45 CE LYS A 4 14.510 -12.299 -6.348 1.00 0.00 C ATOM 46 NZ LYS A 4 13.863 -12.573 -7.643 1.00 0.00 N ATOM 0 HA LYS A 4 10.984 -9.099 -5.836 1.00 0.00 H new ATOM 0 HB2 LYS A 4 12.241 -10.480 -3.443 1.00 0.00 H new ATOM 0 HB3 LYS A 4 10.682 -10.905 -4.123 1.00 0.00 H new ATOM 0 HG2 LYS A 4 12.274 -12.514 -4.899 1.00 0.00 H new ATOM 0 HG3 LYS A 4 11.825 -11.520 -6.271 1.00 0.00 H new ATOM 0 HD2 LYS A 4 13.899 -10.257 -6.119 1.00 0.00 H new ATOM 0 HD3 LYS A 4 14.327 -11.050 -4.616 1.00 0.00 H new ATOM 0 HE2 LYS A 4 15.550 -12.022 -6.518 1.00 0.00 H new ATOM 0 HE3 LYS A 4 14.517 -13.210 -5.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 14.449 -13.235 -8.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 12.926 -12.993 -7.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 13.757 -11.685 -8.173 1.00 0.00 H new ATOM 60 N LEU A 5 9.665 -7.624 -4.283 1.00 0.00 N ATOM 61 CA LEU A 5 8.861 -6.872 -3.374 1.00 0.00 C ATOM 62 C LEU A 5 7.646 -7.671 -2.963 1.00 0.00 C ATOM 63 O LEU A 5 7.118 -8.490 -3.738 1.00 0.00 O ATOM 64 CB LEU A 5 8.454 -5.524 -3.960 1.00 0.00 C ATOM 65 CG LEU A 5 9.599 -4.609 -4.416 1.00 0.00 C ATOM 66 CD1 LEU A 5 9.060 -3.401 -5.153 1.00 0.00 C ATOM 67 CD2 LEU A 5 10.422 -4.154 -3.227 1.00 0.00 C ATOM 0 H LEU A 5 9.366 -7.589 -5.257 1.00 0.00 H new ATOM 0 HA LEU A 5 9.462 -6.669 -2.488 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.800 -5.705 -4.813 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.865 -4.990 -3.214 1.00 0.00 H new ATOM 0 HG LEU A 5 10.235 -5.180 -5.093 1.00 0.00 H new ATOM 0 HD11 LEU A 5 9.889 -2.767 -5.467 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.502 -3.729 -6.030 1.00 0.00 H new ATOM 0 HD13 LEU A 5 8.401 -2.837 -4.493 1.00 0.00 H new ATOM 0 HD21 LEU A 5 11.229 -3.506 -3.570 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.786 -3.605 -2.533 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.844 -5.023 -2.722 1.00 0.00 H new ATOM 79 N CYS A 6 7.242 -7.481 -1.750 1.00 0.00 N ATOM 80 CA CYS A 6 6.097 -8.156 -1.200 1.00 0.00 C ATOM 81 C CYS A 6 5.042 -7.130 -0.841 1.00 0.00 C ATOM 82 O CYS A 6 5.378 -6.049 -0.335 1.00 0.00 O ATOM 83 CB CYS A 6 6.527 -8.950 0.027 1.00 0.00 C ATOM 84 SG CYS A 6 7.905 -10.104 -0.301 1.00 0.00 S ATOM 0 H CYS A 6 7.700 -6.844 -1.098 1.00 0.00 H new ATOM 0 HA CYS A 6 5.675 -8.847 -1.930 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.823 -8.256 0.814 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.673 -9.513 0.404 1.00 0.00 H new ATOM 89 N ASP A 7 3.792 -7.451 -1.114 1.00 0.00 N ATOM 90 CA ASP A 7 2.678 -6.540 -0.883 1.00 0.00 C ATOM 91 C ASP A 7 2.206 -6.612 0.557 1.00 0.00 C ATOM 92 O ASP A 7 1.641 -7.615 0.995 1.00 0.00 O ATOM 93 CB ASP A 7 1.510 -6.846 -1.835 1.00 0.00 C ATOM 94 CG ASP A 7 1.851 -6.640 -3.292 1.00 0.00 C ATOM 95 OD1 ASP A 7 1.899 -5.477 -3.749 1.00 0.00 O ATOM 96 OD2 ASP A 7 2.071 -7.644 -4.025 1.00 0.00 O ATOM 0 H ASP A 7 3.516 -8.352 -1.503 1.00 0.00 H new ATOM 0 HA ASP A 7 3.033 -5.529 -1.082 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.192 -7.878 -1.687 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.663 -6.211 -1.575 1.00 0.00 H new ATOM 101 N VAL A 8 2.451 -5.563 1.287 1.00 0.00 N ATOM 102 CA VAL A 8 2.084 -5.472 2.688 1.00 0.00 C ATOM 103 C VAL A 8 0.974 -4.443 2.838 1.00 0.00 C ATOM 104 O VAL A 8 1.156 -3.303 2.440 1.00 0.00 O ATOM 105 CB VAL A 8 3.304 -5.019 3.545 1.00 0.00 C ATOM 106 CG1 VAL A 8 2.950 -4.938 5.024 1.00 0.00 C ATOM 107 CG2 VAL A 8 4.482 -5.945 3.336 1.00 0.00 C ATOM 0 H VAL A 8 2.918 -4.730 0.929 1.00 0.00 H new ATOM 0 HA VAL A 8 1.752 -6.452 3.031 1.00 0.00 H new ATOM 0 HB VAL A 8 3.583 -4.019 3.212 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.825 -4.619 5.591 1.00 0.00 H new ATOM 0 HG12 VAL A 8 2.144 -4.219 5.166 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.628 -5.918 5.375 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.322 -5.609 3.944 1.00 0.00 H new ATOM 0 HG22 VAL A 8 4.205 -6.958 3.628 1.00 0.00 H new ATOM 0 HG23 VAL A 8 4.769 -5.936 2.285 1.00 0.00 H new ATOM 117 N PRO A 9 -0.194 -4.829 3.384 1.00 0.00 N ATOM 118 CA PRO A 9 -1.313 -3.903 3.580 1.00 0.00 C ATOM 119 C PRO A 9 -0.885 -2.670 4.376 1.00 0.00 C ATOM 120 O PRO A 9 -0.341 -2.789 5.489 1.00 0.00 O ATOM 121 CB PRO A 9 -2.328 -4.721 4.379 1.00 0.00 C ATOM 122 CG PRO A 9 -2.008 -6.134 4.060 1.00 0.00 C ATOM 123 CD PRO A 9 -0.520 -6.189 3.858 1.00 0.00 C ATOM 0 HA PRO A 9 -1.707 -3.529 2.635 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.240 -4.527 5.448 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.350 -4.472 4.093 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.316 -6.796 4.870 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.535 -6.460 3.164 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.003 -6.429 4.783 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.240 -6.948 3.127 1.00 0.00 H new ATOM 131 N SER A 10 -1.074 -1.511 3.784 1.00 0.00 N ATOM 132 CA SER A 10 -0.705 -0.262 4.393 1.00 0.00 C ATOM 133 C SER A 10 -1.583 0.018 5.614 1.00 0.00 C ATOM 134 O SER A 10 -2.768 0.377 5.477 1.00 0.00 O ATOM 135 CB SER A 10 -0.866 0.844 3.367 1.00 0.00 C ATOM 136 OG SER A 10 -0.287 0.455 2.142 1.00 0.00 O ATOM 0 H SER A 10 -1.492 -1.413 2.859 1.00 0.00 H new ATOM 0 HA SER A 10 0.332 -0.310 4.727 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.923 1.067 3.224 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.393 1.757 3.728 1.00 0.00 H new ATOM 0 HG SER A 10 0.689 0.509 2.210 1.00 0.00 H new ATOM 142 N GLY A 11 -1.015 -0.181 6.791 1.00 0.00 N ATOM 143 CA GLY A 11 -1.737 0.033 8.030 1.00 0.00 C ATOM 144 C GLY A 11 -1.944 1.492 8.331 1.00 0.00 C ATOM 145 O GLY A 11 -2.873 1.870 9.039 1.00 0.00 O ATOM 0 H GLY A 11 -0.051 -0.492 6.913 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.705 -0.464 7.973 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.189 -0.430 8.851 1.00 0.00 H new ATOM 149 N THR A 12 -1.105 2.316 7.771 1.00 0.00 N ATOM 150 CA THR A 12 -1.175 3.730 7.992 1.00 0.00 C ATOM 151 C THR A 12 -1.988 4.418 6.890 1.00 0.00 C ATOM 152 O THR A 12 -1.906 5.618 6.701 1.00 0.00 O ATOM 153 CB THR A 12 0.239 4.304 8.082 1.00 0.00 C ATOM 154 OG1 THR A 12 0.993 3.917 6.913 1.00 0.00 O ATOM 155 CG2 THR A 12 0.933 3.782 9.336 1.00 0.00 C ATOM 0 H THR A 12 -0.352 2.025 7.147 1.00 0.00 H new ATOM 0 HA THR A 12 -1.688 3.918 8.935 1.00 0.00 H new ATOM 0 HB THR A 12 0.181 5.391 8.133 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.899 4.286 6.971 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.940 4.195 9.393 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.367 4.083 10.217 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.989 2.694 9.295 1.00 0.00 H new ATOM 163 N TRP A 13 -2.718 3.626 6.136 1.00 0.00 N ATOM 164 CA TRP A 13 -3.636 4.114 5.145 1.00 0.00 C ATOM 165 C TRP A 13 -5.044 3.807 5.615 1.00 0.00 C ATOM 166 O TRP A 13 -5.315 2.673 6.035 1.00 0.00 O ATOM 167 CB TRP A 13 -3.371 3.482 3.777 1.00 0.00 C ATOM 168 CG TRP A 13 -4.369 3.902 2.750 1.00 0.00 C ATOM 169 CD1 TRP A 13 -5.382 3.151 2.242 1.00 0.00 C ATOM 170 CD2 TRP A 13 -4.479 5.191 2.140 1.00 0.00 C ATOM 171 NE1 TRP A 13 -6.105 3.889 1.353 1.00 0.00 N ATOM 172 CE2 TRP A 13 -5.572 5.140 1.268 1.00 0.00 C ATOM 173 CE3 TRP A 13 -3.758 6.381 2.243 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -5.964 6.229 0.503 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -4.148 7.464 1.483 1.00 0.00 C ATOM 176 CH2 TRP A 13 -5.243 7.380 0.624 1.00 0.00 C ATOM 0 H TRP A 13 -2.686 2.609 6.200 1.00 0.00 H new ATOM 0 HA TRP A 13 -3.505 5.189 5.026 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.371 3.757 3.441 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -3.388 2.396 3.873 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -5.584 2.123 2.504 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -6.917 3.557 0.833 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -2.909 6.453 2.907 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -6.810 6.167 -0.165 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.597 8.390 1.554 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -5.526 8.245 0.042 1.00 0.00 H new ATOM 187 N SER A 14 -5.920 4.765 5.531 1.00 0.00 N ATOM 188 CA SER A 14 -7.248 4.601 6.028 1.00 0.00 C ATOM 189 C SER A 14 -8.213 4.086 4.947 1.00 0.00 C ATOM 190 O SER A 14 -8.624 4.830 4.050 1.00 0.00 O ATOM 191 CB SER A 14 -7.740 5.922 6.636 1.00 0.00 C ATOM 192 OG SER A 14 -9.049 5.814 7.173 1.00 0.00 O ATOM 0 H SER A 14 -5.732 5.678 5.117 1.00 0.00 H new ATOM 0 HA SER A 14 -7.227 3.839 6.807 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.052 6.236 7.421 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.727 6.699 5.871 1.00 0.00 H new ATOM 0 HG SER A 14 -9.320 6.677 7.550 1.00 0.00 H new ATOM 198 N GLY A 15 -8.506 2.800 5.021 1.00 0.00 N ATOM 199 CA GLY A 15 -9.536 2.180 4.212 1.00 0.00 C ATOM 200 C GLY A 15 -9.262 2.097 2.726 1.00 0.00 C ATOM 201 O GLY A 15 -8.241 1.533 2.291 1.00 0.00 O ATOM 0 H GLY A 15 -8.031 2.153 5.650 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.703 1.170 4.586 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -10.465 2.732 4.358 1.00 0.00 H new ATOM 205 N HIS A 16 -10.181 2.656 1.962 1.00 0.00 N ATOM 206 CA HIS A 16 -10.180 2.579 0.517 1.00 0.00 C ATOM 207 C HIS A 16 -9.022 3.341 -0.103 1.00 0.00 C ATOM 208 O HIS A 16 -8.750 4.492 0.235 1.00 0.00 O ATOM 209 CB HIS A 16 -11.533 3.065 -0.059 1.00 0.00 C ATOM 210 CG HIS A 16 -11.605 3.070 -1.565 1.00 0.00 C ATOM 211 ND1 HIS A 16 -11.846 1.953 -2.331 1.00 0.00 N ATOM 212 CD2 HIS A 16 -11.427 4.089 -2.440 1.00 0.00 C ATOM 213 CE1 HIS A 16 -11.797 2.316 -3.616 1.00 0.00 C ATOM 214 NE2 HIS A 16 -11.548 3.605 -3.738 1.00 0.00 N ATOM 0 H HIS A 16 -10.966 3.188 2.339 1.00 0.00 H new ATOM 0 HA HIS A 16 -10.045 1.530 0.253 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -12.328 2.428 0.328 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -11.727 4.074 0.305 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -12.030 1.013 -1.980 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -11.223 5.115 -2.172 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -11.942 1.641 -4.447 1.00 0.00 H new ATOM 222 N CYS A 17 -8.359 2.689 -0.999 1.00 0.00 N ATOM 223 CA CYS A 17 -7.274 3.247 -1.736 1.00 0.00 C ATOM 224 C CYS A 17 -7.834 3.820 -3.012 1.00 0.00 C ATOM 225 O CYS A 17 -8.137 3.079 -3.944 1.00 0.00 O ATOM 226 CB CYS A 17 -6.259 2.154 -2.070 1.00 0.00 C ATOM 227 SG CYS A 17 -4.685 2.733 -2.777 1.00 0.00 S ATOM 0 H CYS A 17 -8.564 1.721 -1.247 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.775 4.020 -1.152 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.044 1.593 -1.161 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.718 1.459 -2.773 1.00 0.00 H new ATOM 232 N GLY A 18 -8.065 5.106 -3.025 1.00 0.00 N ATOM 233 CA GLY A 18 -8.561 5.732 -4.218 1.00 0.00 C ATOM 234 C GLY A 18 -7.436 6.375 -4.975 1.00 0.00 C ATOM 235 O GLY A 18 -7.348 6.265 -6.198 1.00 0.00 O ATOM 0 H GLY A 18 -7.920 5.732 -2.233 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -9.055 4.991 -4.847 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.309 6.481 -3.960 1.00 0.00 H new ATOM 239 N SER A 19 -6.572 7.036 -4.260 1.00 0.00 N ATOM 240 CA SER A 19 -5.420 7.624 -4.853 1.00 0.00 C ATOM 241 C SER A 19 -4.207 6.770 -4.540 1.00 0.00 C ATOM 242 O SER A 19 -3.747 6.700 -3.382 1.00 0.00 O ATOM 243 CB SER A 19 -5.218 9.055 -4.362 1.00 0.00 C ATOM 244 OG SER A 19 -4.063 9.645 -4.958 1.00 0.00 O ATOM 0 H SER A 19 -6.651 7.179 -3.253 1.00 0.00 H new ATOM 0 HA SER A 19 -5.560 7.669 -5.933 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.099 9.652 -4.600 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.113 9.059 -3.277 1.00 0.00 H new ATOM 0 HG SER A 19 -4.253 10.579 -5.186 1.00 0.00 H new ATOM 250 N SER A 20 -3.714 6.117 -5.557 1.00 0.00 N ATOM 251 CA SER A 20 -2.563 5.260 -5.470 1.00 0.00 C ATOM 252 C SER A 20 -1.326 6.074 -5.049 1.00 0.00 C ATOM 253 O SER A 20 -0.499 5.613 -4.260 1.00 0.00 O ATOM 254 CB SER A 20 -2.342 4.639 -6.842 1.00 0.00 C ATOM 255 OG SER A 20 -3.580 4.169 -7.384 1.00 0.00 O ATOM 0 H SER A 20 -4.113 6.168 -6.494 1.00 0.00 H new ATOM 0 HA SER A 20 -2.724 4.482 -4.723 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.900 5.375 -7.514 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.635 3.813 -6.764 1.00 0.00 H new ATOM 0 HG SER A 20 -4.085 3.699 -6.688 1.00 0.00 H new ATOM 261 N SER A 21 -1.237 7.302 -5.545 1.00 0.00 N ATOM 262 CA SER A 21 -0.125 8.179 -5.249 1.00 0.00 C ATOM 263 C SER A 21 -0.158 8.612 -3.779 1.00 0.00 C ATOM 264 O SER A 21 0.882 8.642 -3.092 1.00 0.00 O ATOM 265 CB SER A 21 -0.170 9.401 -6.184 1.00 0.00 C ATOM 266 OG SER A 21 0.931 10.290 -5.982 1.00 0.00 O ATOM 0 H SER A 21 -1.937 7.712 -6.163 1.00 0.00 H new ATOM 0 HA SER A 21 0.809 7.643 -5.417 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.172 9.061 -7.220 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.103 9.942 -6.024 1.00 0.00 H new ATOM 0 HG SER A 21 0.857 11.047 -6.599 1.00 0.00 H new ATOM 272 N LYS A 22 -1.345 8.897 -3.278 1.00 0.00 N ATOM 273 CA LYS A 22 -1.479 9.338 -1.912 1.00 0.00 C ATOM 274 C LYS A 22 -1.258 8.213 -0.938 1.00 0.00 C ATOM 275 O LYS A 22 -0.623 8.418 0.091 1.00 0.00 O ATOM 276 CB LYS A 22 -2.827 10.007 -1.654 1.00 0.00 C ATOM 277 CG LYS A 22 -3.038 11.315 -2.413 1.00 0.00 C ATOM 278 CD LYS A 22 -2.040 12.401 -2.003 1.00 0.00 C ATOM 279 CE LYS A 22 -2.189 12.805 -0.536 1.00 0.00 C ATOM 280 NZ LYS A 22 -3.522 13.372 -0.243 1.00 0.00 N ATOM 0 H LYS A 22 -2.221 8.830 -3.796 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.700 10.084 -1.753 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.622 9.312 -1.925 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.924 10.201 -0.586 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.947 11.129 -3.483 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.052 11.673 -2.237 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -1.025 12.043 -2.177 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.181 13.278 -2.635 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.020 11.934 0.097 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.422 13.537 -0.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.521 13.785 0.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.746 14.111 -0.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.238 12.620 -0.294 1.00 0.00 H new ATOM 294 N CYS A 23 -1.732 7.016 -1.269 1.00 0.00 N ATOM 295 CA CYS A 23 -1.602 5.911 -0.343 1.00 0.00 C ATOM 296 C CYS A 23 -0.140 5.555 -0.160 1.00 0.00 C ATOM 297 O CYS A 23 0.326 5.388 0.970 1.00 0.00 O ATOM 298 CB CYS A 23 -2.416 4.678 -0.772 1.00 0.00 C ATOM 299 SG CYS A 23 -1.629 3.598 -2.016 1.00 0.00 S ATOM 0 H CYS A 23 -2.197 6.795 -2.149 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.015 6.237 0.611 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.631 4.082 0.115 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.373 5.018 -1.167 1.00 0.00 H new ATOM 304 N SER A 24 0.585 5.516 -1.263 1.00 0.00 N ATOM 305 CA SER A 24 1.973 5.186 -1.263 1.00 0.00 C ATOM 306 C SER A 24 2.785 6.233 -0.523 1.00 0.00 C ATOM 307 O SER A 24 3.535 5.894 0.400 1.00 0.00 O ATOM 308 CB SER A 24 2.448 5.002 -2.696 1.00 0.00 C ATOM 309 OG SER A 24 1.999 6.061 -3.517 1.00 0.00 O ATOM 0 H SER A 24 0.209 5.718 -2.189 1.00 0.00 H new ATOM 0 HA SER A 24 2.120 4.247 -0.730 1.00 0.00 H new ATOM 0 HB2 SER A 24 3.537 4.955 -2.719 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.080 4.053 -3.086 1.00 0.00 H new ATOM 0 HG SER A 24 1.147 5.814 -3.933 1.00 0.00 H new ATOM 315 N GLN A 25 2.587 7.504 -0.885 1.00 0.00 N ATOM 316 CA GLN A 25 3.302 8.605 -0.261 1.00 0.00 C ATOM 317 C GLN A 25 3.028 8.658 1.245 1.00 0.00 C ATOM 318 O GLN A 25 3.946 8.807 2.022 1.00 0.00 O ATOM 319 CB GLN A 25 2.935 9.935 -0.940 1.00 0.00 C ATOM 320 CG GLN A 25 3.554 11.173 -0.303 1.00 0.00 C ATOM 321 CD GLN A 25 3.281 12.443 -1.090 1.00 0.00 C ATOM 322 OE1 GLN A 25 3.160 12.419 -2.325 1.00 0.00 O ATOM 323 NE2 GLN A 25 3.158 13.546 -0.404 1.00 0.00 N ATOM 0 H GLN A 25 1.932 7.790 -1.612 1.00 0.00 H new ATOM 0 HA GLN A 25 4.371 8.438 -0.393 1.00 0.00 H new ATOM 0 HB2 GLN A 25 3.242 9.890 -1.985 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.850 10.043 -0.931 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.165 11.288 0.709 1.00 0.00 H new ATOM 0 HG3 GLN A 25 4.631 11.030 -0.216 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.264 13.530 0.610 1.00 0.00 H new ATOM 0 HE22 GLN A 25 2.956 14.424 -0.882 1.00 0.00 H new ATOM 332 N GLN A 26 1.773 8.484 1.642 1.00 0.00 N ATOM 333 CA GLN A 26 1.389 8.540 3.053 1.00 0.00 C ATOM 334 C GLN A 26 1.996 7.367 3.830 1.00 0.00 C ATOM 335 O GLN A 26 2.554 7.544 4.903 1.00 0.00 O ATOM 336 CB GLN A 26 -0.128 8.523 3.181 1.00 0.00 C ATOM 337 CG GLN A 26 -0.645 8.809 4.573 1.00 0.00 C ATOM 338 CD GLN A 26 -2.148 8.748 4.634 1.00 0.00 C ATOM 339 OE1 GLN A 26 -2.836 9.746 4.406 1.00 0.00 O ATOM 340 NE2 GLN A 26 -2.669 7.611 4.989 1.00 0.00 N ATOM 0 H GLN A 26 0.998 8.302 1.005 1.00 0.00 H new ATOM 0 HA GLN A 26 1.773 9.467 3.478 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.546 9.259 2.494 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -0.495 7.547 2.864 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.223 8.088 5.273 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.308 9.796 4.890 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.066 6.808 5.169 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.680 7.522 5.088 1.00 0.00 H new ATOM 349 N CYS A 27 1.883 6.186 3.261 1.00 0.00 N ATOM 350 CA CYS A 27 2.408 4.940 3.831 1.00 0.00 C ATOM 351 C CYS A 27 3.921 5.079 4.088 1.00 0.00 C ATOM 352 O CYS A 27 4.423 4.853 5.231 1.00 0.00 O ATOM 353 CB CYS A 27 2.119 3.838 2.802 1.00 0.00 C ATOM 354 SG CYS A 27 2.639 2.148 3.181 1.00 0.00 S ATOM 0 H CYS A 27 1.413 6.051 2.366 1.00 0.00 H new ATOM 0 HA CYS A 27 1.941 4.703 4.787 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.043 3.823 2.626 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.592 4.128 1.864 1.00 0.00 H new ATOM 359 N LYS A 28 4.599 5.515 3.042 1.00 0.00 N ATOM 360 CA LYS A 28 6.031 5.753 2.980 1.00 0.00 C ATOM 361 C LYS A 28 6.452 6.817 3.989 1.00 0.00 C ATOM 362 O LYS A 28 7.310 6.574 4.838 1.00 0.00 O ATOM 363 CB LYS A 28 6.305 6.229 1.558 1.00 0.00 C ATOM 364 CG LYS A 28 7.698 6.669 1.206 1.00 0.00 C ATOM 365 CD LYS A 28 7.673 7.157 -0.230 1.00 0.00 C ATOM 366 CE LYS A 28 9.002 7.673 -0.711 1.00 0.00 C ATOM 367 NZ LYS A 28 9.494 8.824 0.076 1.00 0.00 N ATOM 0 H LYS A 28 4.136 5.726 2.158 1.00 0.00 H new ATOM 0 HA LYS A 28 6.595 4.853 3.224 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.031 5.421 0.879 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.632 7.061 1.351 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.030 7.463 1.875 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.401 5.843 1.318 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.353 6.341 -0.877 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.929 7.948 -0.324 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.736 6.868 -0.665 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.915 7.966 -1.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 10.350 9.210 -0.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.760 9.560 0.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.719 8.513 1.043 1.00 0.00 H new ATOM 381 N ASP A 29 5.808 7.977 3.896 1.00 0.00 N ATOM 382 CA ASP A 29 6.091 9.142 4.746 1.00 0.00 C ATOM 383 C ASP A 29 5.909 8.823 6.209 1.00 0.00 C ATOM 384 O ASP A 29 6.662 9.310 7.061 1.00 0.00 O ATOM 385 CB ASP A 29 5.168 10.309 4.362 1.00 0.00 C ATOM 386 CG ASP A 29 5.327 11.533 5.236 1.00 0.00 C ATOM 387 OD1 ASP A 29 6.227 12.358 4.973 1.00 0.00 O ATOM 388 OD2 ASP A 29 4.548 11.708 6.192 1.00 0.00 O ATOM 0 H ASP A 29 5.063 8.142 3.220 1.00 0.00 H new ATOM 0 HA ASP A 29 7.132 9.421 4.585 1.00 0.00 H new ATOM 0 HB2 ASP A 29 5.363 10.587 3.326 1.00 0.00 H new ATOM 0 HB3 ASP A 29 4.133 9.972 4.412 1.00 0.00 H new ATOM 393 N ARG A 30 4.917 8.020 6.505 1.00 0.00 N ATOM 394 CA ARG A 30 4.623 7.673 7.834 1.00 0.00 C ATOM 395 C ARG A 30 5.609 6.641 8.409 1.00 0.00 C ATOM 396 O ARG A 30 6.470 7.015 9.199 1.00 0.00 O ATOM 397 CB ARG A 30 3.164 7.225 7.954 1.00 0.00 C ATOM 398 CG ARG A 30 2.776 6.682 9.302 1.00 0.00 C ATOM 399 CD ARG A 30 2.857 7.704 10.430 1.00 0.00 C ATOM 400 NE ARG A 30 2.625 7.066 11.741 1.00 0.00 N ATOM 401 CZ ARG A 30 2.300 7.703 12.877 1.00 0.00 C ATOM 402 NH1 ARG A 30 2.099 9.006 12.881 1.00 0.00 N ATOM 403 NH2 ARG A 30 2.172 7.024 14.005 1.00 0.00 N ATOM 0 H ARG A 30 4.299 7.597 5.812 1.00 0.00 H new ATOM 0 HA ARG A 30 4.751 8.564 8.449 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.519 8.072 7.721 1.00 0.00 H new ATOM 0 HB3 ARG A 30 2.971 6.460 7.201 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.758 6.297 9.247 1.00 0.00 H new ATOM 0 HG3 ARG A 30 3.424 5.839 9.543 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.837 8.182 10.423 1.00 0.00 H new ATOM 0 HD3 ARG A 30 2.118 8.489 10.268 1.00 0.00 H new ATOM 0 HE ARG A 30 2.720 6.052 11.788 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.190 9.539 12.016 1.00 0.00 H new ATOM 0 HH12 ARG A 30 1.852 9.481 13.749 1.00 0.00 H new ATOM 0 HH21 ARG A 30 2.320 6.015 14.012 1.00 0.00 H new ATOM 0 HH22 ARG A 30 1.925 7.510 14.867 1.00 0.00 H new ATOM 417 N GLU A 31 5.526 5.365 8.001 1.00 0.00 N ATOM 418 CA GLU A 31 6.312 4.306 8.707 1.00 0.00 C ATOM 419 C GLU A 31 6.557 3.065 7.843 1.00 0.00 C ATOM 420 O GLU A 31 6.715 1.949 8.385 1.00 0.00 O ATOM 421 CB GLU A 31 5.552 3.841 9.984 1.00 0.00 C ATOM 422 CG GLU A 31 5.441 4.858 11.115 1.00 0.00 C ATOM 423 CD GLU A 31 4.562 4.385 12.243 1.00 0.00 C ATOM 424 OE1 GLU A 31 3.327 4.478 12.123 1.00 0.00 O ATOM 425 OE2 GLU A 31 5.096 3.932 13.283 1.00 0.00 O ATOM 0 H GLU A 31 4.954 5.037 7.223 1.00 0.00 H new ATOM 0 HA GLU A 31 7.274 4.758 8.950 1.00 0.00 H new ATOM 0 HB2 GLU A 31 4.545 3.543 9.693 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.048 2.951 10.372 1.00 0.00 H new ATOM 0 HG2 GLU A 31 6.437 5.073 11.503 1.00 0.00 H new ATOM 0 HG3 GLU A 31 5.044 5.793 10.719 1.00 0.00 H new ATOM 432 N HIS A 32 6.631 3.204 6.542 1.00 0.00 N ATOM 433 CA HIS A 32 6.770 2.007 5.739 1.00 0.00 C ATOM 434 C HIS A 32 8.028 1.904 4.905 1.00 0.00 C ATOM 435 O HIS A 32 9.118 1.753 5.455 1.00 0.00 O ATOM 436 CB HIS A 32 5.505 1.628 4.964 1.00 0.00 C ATOM 437 CG HIS A 32 4.381 1.162 5.843 1.00 0.00 C ATOM 438 ND1 HIS A 32 3.500 2.007 6.476 1.00 0.00 N ATOM 439 CD2 HIS A 32 4.008 -0.091 6.193 1.00 0.00 C ATOM 440 CE1 HIS A 32 2.646 1.268 7.177 1.00 0.00 C ATOM 441 NE2 HIS A 32 2.902 -0.016 7.041 1.00 0.00 N ATOM 0 H HIS A 32 6.600 4.087 6.032 1.00 0.00 H new ATOM 0 HA HIS A 32 6.907 1.236 6.498 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.171 2.490 4.386 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.748 0.841 4.250 1.00 0.00 H new ATOM 0 HD1 HIS A 32 3.502 3.025 6.418 1.00 0.00 H new ATOM 0 HD2 HIS A 32 4.489 -1.002 5.868 1.00 0.00 H new ATOM 0 HE1 HIS A 32 1.845 1.669 7.780 1.00 0.00 H new ATOM 449 N PHE A 33 7.899 2.015 3.587 1.00 0.00 N ATOM 450 CA PHE A 33 9.017 1.717 2.700 1.00 0.00 C ATOM 451 C PHE A 33 9.107 2.762 1.602 1.00 0.00 C ATOM 452 O PHE A 33 8.078 3.297 1.156 1.00 0.00 O ATOM 453 CB PHE A 33 8.818 0.315 2.061 1.00 0.00 C ATOM 454 CG PHE A 33 8.404 -0.756 3.050 1.00 0.00 C ATOM 455 CD1 PHE A 33 9.314 -1.293 3.946 1.00 0.00 C ATOM 456 CD2 PHE A 33 7.087 -1.197 3.096 1.00 0.00 C ATOM 457 CE1 PHE A 33 8.920 -2.243 4.868 1.00 0.00 C ATOM 458 CE2 PHE A 33 6.688 -2.152 4.010 1.00 0.00 C ATOM 459 CZ PHE A 33 7.604 -2.674 4.901 1.00 0.00 C ATOM 0 H PHE A 33 7.043 2.305 3.114 1.00 0.00 H new ATOM 0 HA PHE A 33 9.939 1.728 3.281 1.00 0.00 H new ATOM 0 HB2 PHE A 33 8.061 0.386 1.280 1.00 0.00 H new ATOM 0 HB3 PHE A 33 9.747 0.011 1.578 1.00 0.00 H new ATOM 0 HD1 PHE A 33 10.343 -0.965 3.923 1.00 0.00 H new ATOM 0 HD2 PHE A 33 6.364 -0.786 2.406 1.00 0.00 H new ATOM 0 HE1 PHE A 33 9.639 -2.650 5.564 1.00 0.00 H new ATOM 0 HE2 PHE A 33 5.662 -2.490 4.028 1.00 0.00 H new ATOM 0 HZ PHE A 33 7.295 -3.417 5.622 1.00 0.00 H new ATOM 469 N ALA A 34 10.319 3.003 1.113 1.00 0.00 N ATOM 470 CA ALA A 34 10.585 4.026 0.097 1.00 0.00 C ATOM 471 C ALA A 34 10.106 3.598 -1.292 1.00 0.00 C ATOM 472 O ALA A 34 10.209 4.358 -2.265 1.00 0.00 O ATOM 473 CB ALA A 34 12.064 4.381 0.068 1.00 0.00 C ATOM 0 H ALA A 34 11.152 2.494 1.409 1.00 0.00 H new ATOM 0 HA ALA A 34 10.016 4.913 0.376 1.00 0.00 H new ATOM 0 HB1 ALA A 34 12.241 5.142 -0.692 1.00 0.00 H new ATOM 0 HB2 ALA A 34 12.365 4.765 1.043 1.00 0.00 H new ATOM 0 HB3 ALA A 34 12.647 3.491 -0.167 1.00 0.00 H new ATOM 479 N TYR A 35 9.601 2.389 -1.380 1.00 0.00 N ATOM 480 CA TYR A 35 9.030 1.882 -2.611 1.00 0.00 C ATOM 481 C TYR A 35 7.562 2.240 -2.700 1.00 0.00 C ATOM 482 O TYR A 35 6.938 2.070 -3.755 1.00 0.00 O ATOM 483 CB TYR A 35 9.218 0.366 -2.733 1.00 0.00 C ATOM 484 CG TYR A 35 10.646 -0.049 -2.982 1.00 0.00 C ATOM 485 CD1 TYR A 35 11.525 -0.275 -1.939 1.00 0.00 C ATOM 486 CD2 TYR A 35 11.115 -0.203 -4.276 1.00 0.00 C ATOM 487 CE1 TYR A 35 12.830 -0.638 -2.181 1.00 0.00 C ATOM 488 CE2 TYR A 35 12.417 -0.572 -4.525 1.00 0.00 C ATOM 489 CZ TYR A 35 13.271 -0.785 -3.476 1.00 0.00 C ATOM 490 OH TYR A 35 14.571 -1.144 -3.719 1.00 0.00 O ATOM 0 H TYR A 35 9.573 1.729 -0.603 1.00 0.00 H new ATOM 0 HA TYR A 35 9.558 2.352 -3.441 1.00 0.00 H new ATOM 0 HB2 TYR A 35 8.865 -0.110 -1.818 1.00 0.00 H new ATOM 0 HB3 TYR A 35 8.594 -0.004 -3.546 1.00 0.00 H new ATOM 0 HD1 TYR A 35 11.183 -0.165 -0.921 1.00 0.00 H new ATOM 0 HD2 TYR A 35 10.446 -0.030 -5.106 1.00 0.00 H new ATOM 0 HE1 TYR A 35 13.507 -0.807 -1.356 1.00 0.00 H new ATOM 0 HE2 TYR A 35 12.763 -0.693 -5.541 1.00 0.00 H new ATOM 0 HH TYR A 35 14.718 -1.205 -4.686 1.00 0.00 H new ATOM 500 N GLY A 36 7.011 2.740 -1.596 1.00 0.00 N ATOM 501 CA GLY A 36 5.625 3.108 -1.577 1.00 0.00 C ATOM 502 C GLY A 36 4.728 1.898 -1.689 1.00 0.00 C ATOM 503 O GLY A 36 5.026 0.844 -1.114 1.00 0.00 O ATOM 0 H GLY A 36 7.509 2.893 -0.719 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.402 3.643 -0.654 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.418 3.793 -2.400 1.00 0.00 H new ATOM 507 N GLY A 37 3.692 2.020 -2.463 1.00 0.00 N ATOM 508 CA GLY A 37 2.734 0.979 -2.601 1.00 0.00 C ATOM 509 C GLY A 37 1.770 1.304 -3.687 1.00 0.00 C ATOM 510 O GLY A 37 1.956 2.301 -4.391 1.00 0.00 O ATOM 0 H GLY A 37 3.491 2.852 -3.018 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.238 0.039 -2.823 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.200 0.840 -1.661 1.00 0.00 H new ATOM 514 N ALA A 38 0.757 0.499 -3.819 1.00 0.00 N ATOM 515 CA ALA A 38 -0.241 0.683 -4.836 1.00 0.00 C ATOM 516 C ALA A 38 -1.567 0.155 -4.331 1.00 0.00 C ATOM 517 O ALA A 38 -1.618 -0.537 -3.296 1.00 0.00 O ATOM 518 CB ALA A 38 0.170 -0.039 -6.115 1.00 0.00 C ATOM 0 H ALA A 38 0.597 -0.311 -3.220 1.00 0.00 H new ATOM 0 HA ALA A 38 -0.340 1.745 -5.063 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -0.595 0.108 -6.878 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.119 0.362 -6.470 1.00 0.00 H new ATOM 0 HB3 ALA A 38 0.280 -1.104 -5.912 1.00 0.00 H new ATOM 524 N CYS A 39 -2.620 0.462 -5.036 1.00 0.00 N ATOM 525 CA CYS A 39 -3.937 0.011 -4.671 1.00 0.00 C ATOM 526 C CYS A 39 -4.143 -1.404 -5.196 1.00 0.00 C ATOM 527 O CYS A 39 -3.899 -1.681 -6.374 1.00 0.00 O ATOM 528 CB CYS A 39 -5.013 0.933 -5.264 1.00 0.00 C ATOM 529 SG CYS A 39 -4.922 2.701 -4.794 1.00 0.00 S ATOM 0 H CYS A 39 -2.591 1.032 -5.881 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.025 0.028 -3.585 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.959 0.865 -6.351 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.990 0.551 -4.969 1.00 0.00 H new ATOM 534 N HIS A 40 -4.572 -2.291 -4.346 1.00 0.00 N ATOM 535 CA HIS A 40 -4.819 -3.653 -4.733 1.00 0.00 C ATOM 536 C HIS A 40 -6.161 -4.048 -4.141 1.00 0.00 C ATOM 537 O HIS A 40 -6.518 -3.585 -3.049 1.00 0.00 O ATOM 538 CB HIS A 40 -3.683 -4.552 -4.201 1.00 0.00 C ATOM 539 CG HIS A 40 -3.632 -5.943 -4.771 1.00 0.00 C ATOM 540 ND1 HIS A 40 -4.403 -7.029 -4.525 1.00 0.00 N flip ATOM 541 CD2 HIS A 40 -2.684 -6.351 -5.677 1.00 0.00 C flip ATOM 542 CE1 HIS A 40 -3.931 -8.102 -5.281 1.00 0.00 C flip ATOM 543 NE2 HIS A 40 -2.892 -7.634 -5.957 1.00 0.00 N flip ATOM 0 H HIS A 40 -4.761 -2.092 -3.364 1.00 0.00 H new ATOM 0 HA HIS A 40 -4.845 -3.766 -5.817 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.731 -4.061 -4.403 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -3.780 -4.626 -3.118 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -5.200 -7.058 -3.889 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -1.901 -5.734 -6.092 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -4.329 -9.105 -5.309 1.00 0.00 H new ATOM 551 N TYR A 41 -6.920 -4.849 -4.847 1.00 0.00 N ATOM 552 CA TYR A 41 -8.217 -5.241 -4.356 1.00 0.00 C ATOM 553 C TYR A 41 -8.086 -6.352 -3.343 1.00 0.00 C ATOM 554 O TYR A 41 -7.326 -7.309 -3.534 1.00 0.00 O ATOM 555 CB TYR A 41 -9.148 -5.672 -5.498 1.00 0.00 C ATOM 556 CG TYR A 41 -10.586 -5.940 -5.059 1.00 0.00 C ATOM 557 CD1 TYR A 41 -11.515 -4.919 -5.045 1.00 0.00 C ATOM 558 CD2 TYR A 41 -11.007 -7.204 -4.658 1.00 0.00 C ATOM 559 CE1 TYR A 41 -12.812 -5.135 -4.655 1.00 0.00 C ATOM 560 CE2 TYR A 41 -12.305 -7.429 -4.264 1.00 0.00 C ATOM 561 CZ TYR A 41 -13.207 -6.391 -4.265 1.00 0.00 C ATOM 562 OH TYR A 41 -14.515 -6.616 -3.886 1.00 0.00 O ATOM 0 H TYR A 41 -6.666 -5.239 -5.755 1.00 0.00 H new ATOM 0 HA TYR A 41 -8.661 -4.371 -3.873 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -9.151 -4.896 -6.263 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -8.746 -6.574 -5.960 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -11.213 -3.927 -5.348 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -10.302 -8.022 -4.656 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -13.520 -4.320 -4.655 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -12.615 -8.416 -3.955 1.00 0.00 H new ATOM 0 HH TYR A 41 -14.627 -7.558 -3.641 1.00 0.00 H new ATOM 572 N GLN A 42 -8.793 -6.205 -2.283 1.00 0.00 N ATOM 573 CA GLN A 42 -8.895 -7.183 -1.259 1.00 0.00 C ATOM 574 C GLN A 42 -10.303 -7.058 -0.755 1.00 0.00 C ATOM 575 O GLN A 42 -10.957 -6.060 -1.045 1.00 0.00 O ATOM 576 CB GLN A 42 -7.865 -6.914 -0.140 1.00 0.00 C ATOM 577 CG GLN A 42 -7.902 -7.919 1.010 1.00 0.00 C ATOM 578 CD GLN A 42 -6.849 -7.662 2.055 1.00 0.00 C ATOM 579 OE1 GLN A 42 -7.070 -6.912 3.006 1.00 0.00 O ATOM 580 NE2 GLN A 42 -5.712 -8.298 1.917 1.00 0.00 N ATOM 0 H GLN A 42 -9.340 -5.365 -2.096 1.00 0.00 H new ATOM 0 HA GLN A 42 -8.683 -8.190 -1.620 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -6.866 -6.916 -0.575 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -8.036 -5.915 0.261 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -8.885 -7.889 1.479 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -7.770 -8.924 0.610 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -5.565 -8.911 1.116 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -4.974 -8.180 2.611 1.00 0.00 H new ATOM 589 N PHE A 43 -10.804 -8.037 -0.088 1.00 0.00 N ATOM 590 CA PHE A 43 -12.117 -7.926 0.449 1.00 0.00 C ATOM 591 C PHE A 43 -12.059 -6.961 1.654 1.00 0.00 C ATOM 592 O PHE A 43 -11.132 -7.049 2.458 1.00 0.00 O ATOM 593 CB PHE A 43 -12.630 -9.308 0.872 1.00 0.00 C ATOM 594 CG PHE A 43 -14.066 -9.325 1.300 1.00 0.00 C ATOM 595 CD1 PHE A 43 -15.071 -9.437 0.359 1.00 0.00 C ATOM 596 CD2 PHE A 43 -14.414 -9.225 2.636 1.00 0.00 C ATOM 597 CE1 PHE A 43 -16.391 -9.451 0.736 1.00 0.00 C ATOM 598 CE2 PHE A 43 -15.737 -9.236 3.019 1.00 0.00 C ATOM 599 CZ PHE A 43 -16.727 -9.349 2.068 1.00 0.00 C ATOM 0 H PHE A 43 -10.329 -8.920 0.099 1.00 0.00 H new ATOM 0 HA PHE A 43 -12.807 -7.535 -0.299 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -12.502 -10.001 0.040 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -12.014 -9.677 1.692 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -14.815 -9.515 -0.687 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -13.641 -9.138 3.385 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -17.165 -9.542 -0.011 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -15.998 -9.156 4.064 1.00 0.00 H new ATOM 0 HZ PHE A 43 -17.765 -9.358 2.366 1.00 0.00 H new ATOM 609 N PRO A 44 -13.003 -6.016 1.794 1.00 0.00 N ATOM 610 CA PRO A 44 -14.109 -5.792 0.876 1.00 0.00 C ATOM 611 C PRO A 44 -13.956 -4.497 0.038 1.00 0.00 C ATOM 612 O PRO A 44 -14.949 -3.963 -0.482 1.00 0.00 O ATOM 613 CB PRO A 44 -15.262 -5.616 1.875 1.00 0.00 C ATOM 614 CG PRO A 44 -14.620 -5.109 3.152 1.00 0.00 C ATOM 615 CD PRO A 44 -13.126 -5.128 2.937 1.00 0.00 C ATOM 0 HA PRO A 44 -14.217 -6.586 0.137 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -16.001 -4.908 1.500 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -15.781 -6.559 2.045 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.963 -4.100 3.381 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -14.895 -5.739 3.998 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -12.730 -4.134 2.727 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -12.592 -5.507 3.809 1.00 0.00 H new ATOM 623 N SER A 45 -12.740 -4.011 -0.114 1.00 0.00 N ATOM 624 CA SER A 45 -12.502 -2.775 -0.817 1.00 0.00 C ATOM 625 C SER A 45 -11.057 -2.718 -1.281 1.00 0.00 C ATOM 626 O SER A 45 -10.185 -3.406 -0.730 1.00 0.00 O ATOM 627 CB SER A 45 -12.822 -1.575 0.107 1.00 0.00 C ATOM 628 OG SER A 45 -12.728 -0.316 -0.562 1.00 0.00 O ATOM 0 H SER A 45 -11.898 -4.461 0.245 1.00 0.00 H new ATOM 0 HA SER A 45 -13.152 -2.725 -1.691 1.00 0.00 H new ATOM 0 HB2 SER A 45 -13.828 -1.692 0.510 1.00 0.00 H new ATOM 0 HB3 SER A 45 -12.136 -1.582 0.954 1.00 0.00 H new ATOM 0 HG SER A 45 -13.092 0.388 0.014 1.00 0.00 H new ATOM 634 N VAL A 46 -10.819 -1.919 -2.293 1.00 0.00 N ATOM 635 CA VAL A 46 -9.490 -1.705 -2.818 1.00 0.00 C ATOM 636 C VAL A 46 -8.677 -0.981 -1.755 1.00 0.00 C ATOM 637 O VAL A 46 -9.020 0.128 -1.364 1.00 0.00 O ATOM 638 CB VAL A 46 -9.522 -0.843 -4.115 1.00 0.00 C ATOM 639 CG1 VAL A 46 -8.125 -0.648 -4.663 1.00 0.00 C ATOM 640 CG2 VAL A 46 -10.407 -1.474 -5.174 1.00 0.00 C ATOM 0 H VAL A 46 -11.546 -1.395 -2.779 1.00 0.00 H new ATOM 0 HA VAL A 46 -9.046 -2.668 -3.069 1.00 0.00 H new ATOM 0 HB VAL A 46 -9.939 0.129 -3.852 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -8.171 -0.043 -5.569 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -7.510 -0.142 -3.919 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -7.687 -1.618 -4.896 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -10.408 -0.849 -6.067 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -10.025 -2.464 -5.425 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -11.424 -1.564 -4.792 1.00 0.00 H new ATOM 650 N LYS A 47 -7.630 -1.595 -1.288 1.00 0.00 N ATOM 651 CA LYS A 47 -6.838 -1.019 -0.236 1.00 0.00 C ATOM 652 C LYS A 47 -5.401 -0.903 -0.714 1.00 0.00 C ATOM 653 O LYS A 47 -5.047 -1.473 -1.741 1.00 0.00 O ATOM 654 CB LYS A 47 -6.986 -1.856 1.054 1.00 0.00 C ATOM 655 CG LYS A 47 -6.376 -1.230 2.306 1.00 0.00 C ATOM 656 CD LYS A 47 -6.901 -1.902 3.559 1.00 0.00 C ATOM 657 CE LYS A 47 -6.375 -1.237 4.823 1.00 0.00 C ATOM 658 NZ LYS A 47 -4.952 -1.545 5.093 1.00 0.00 N ATOM 0 H LYS A 47 -7.301 -2.501 -1.620 1.00 0.00 H new ATOM 0 HA LYS A 47 -7.185 -0.015 0.009 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -8.046 -2.032 1.235 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -6.524 -2.830 0.892 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -5.290 -1.318 2.269 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -6.608 -0.165 2.335 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -7.991 -1.870 3.559 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.613 -2.953 3.555 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.497 -0.157 4.736 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.977 -1.558 5.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -4.877 -2.094 5.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.561 -2.099 4.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.417 -0.658 5.191 1.00 0.00 H new ATOM 672 N CYS A 48 -4.596 -0.151 -0.024 1.00 0.00 N ATOM 673 CA CYS A 48 -3.244 0.059 -0.473 1.00 0.00 C ATOM 674 C CYS A 48 -2.338 -0.977 0.141 1.00 0.00 C ATOM 675 O CYS A 48 -2.521 -1.379 1.316 1.00 0.00 O ATOM 676 CB CYS A 48 -2.757 1.478 -0.147 1.00 0.00 C ATOM 677 SG CYS A 48 -1.161 1.944 -0.924 1.00 0.00 S ATOM 0 H CYS A 48 -4.844 0.325 0.844 1.00 0.00 H new ATOM 0 HA CYS A 48 -3.220 -0.047 -1.558 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.520 2.190 -0.463 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.660 1.574 0.934 1.00 0.00 H new ATOM 682 N PHE A 49 -1.434 -1.454 -0.659 1.00 0.00 N ATOM 683 CA PHE A 49 -0.449 -2.413 -0.267 1.00 0.00 C ATOM 684 C PHE A 49 0.913 -1.858 -0.600 1.00 0.00 C ATOM 685 O PHE A 49 1.203 -1.557 -1.765 1.00 0.00 O ATOM 686 CB PHE A 49 -0.658 -3.747 -0.999 1.00 0.00 C ATOM 687 CG PHE A 49 -1.865 -4.548 -0.558 1.00 0.00 C ATOM 688 CD1 PHE A 49 -3.154 -4.136 -0.860 1.00 0.00 C ATOM 689 CD2 PHE A 49 -1.699 -5.727 0.146 1.00 0.00 C ATOM 690 CE1 PHE A 49 -4.247 -4.878 -0.468 1.00 0.00 C ATOM 691 CE2 PHE A 49 -2.788 -6.473 0.543 1.00 0.00 C ATOM 692 CZ PHE A 49 -4.063 -6.047 0.235 1.00 0.00 C ATOM 0 H PHE A 49 -1.360 -1.176 -1.637 1.00 0.00 H new ATOM 0 HA PHE A 49 -0.535 -2.601 0.803 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -0.747 -3.546 -2.067 1.00 0.00 H new ATOM 0 HB3 PHE A 49 0.233 -4.360 -0.863 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -3.304 -3.219 -1.411 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -0.703 -6.068 0.388 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -5.245 -4.543 -0.712 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -2.643 -7.390 1.095 1.00 0.00 H new ATOM 0 HZ PHE A 49 -4.917 -6.631 0.545 1.00 0.00 H new ATOM 702 N CYS A 50 1.725 -1.711 0.395 1.00 0.00 N ATOM 703 CA CYS A 50 3.045 -1.189 0.240 1.00 0.00 C ATOM 704 C CYS A 50 4.045 -2.289 -0.010 1.00 0.00 C ATOM 705 O CYS A 50 3.926 -3.392 0.523 1.00 0.00 O ATOM 706 CB CYS A 50 3.418 -0.272 1.408 1.00 0.00 C ATOM 707 SG CYS A 50 2.445 1.272 1.369 1.00 0.00 S ATOM 0 H CYS A 50 1.486 -1.954 1.356 1.00 0.00 H new ATOM 0 HA CYS A 50 3.067 -0.562 -0.651 1.00 0.00 H new ATOM 0 HB2 CYS A 50 3.245 -0.791 2.351 1.00 0.00 H new ATOM 0 HB3 CYS A 50 4.481 -0.036 1.364 1.00 0.00 H new ATOM 712 N LYS A 51 5.005 -1.991 -0.834 1.00 0.00 N ATOM 713 CA LYS A 51 5.955 -2.964 -1.308 1.00 0.00 C ATOM 714 C LYS A 51 7.205 -2.979 -0.453 1.00 0.00 C ATOM 715 O LYS A 51 7.905 -1.974 -0.362 1.00 0.00 O ATOM 716 CB LYS A 51 6.304 -2.647 -2.764 1.00 0.00 C ATOM 717 CG LYS A 51 5.107 -2.731 -3.705 1.00 0.00 C ATOM 718 CD LYS A 51 5.446 -2.344 -5.146 1.00 0.00 C ATOM 719 CE LYS A 51 5.826 -0.877 -5.276 1.00 0.00 C ATOM 720 NZ LYS A 51 6.033 -0.477 -6.690 1.00 0.00 N ATOM 0 H LYS A 51 5.156 -1.052 -1.204 1.00 0.00 H new ATOM 0 HA LYS A 51 5.508 -3.956 -1.242 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.730 -1.645 -2.818 1.00 0.00 H new ATOM 0 HB3 LYS A 51 7.074 -3.339 -3.105 1.00 0.00 H new ATOM 0 HG2 LYS A 51 4.713 -3.747 -3.691 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.316 -2.077 -3.336 1.00 0.00 H new ATOM 0 HD2 LYS A 51 6.269 -2.963 -5.502 1.00 0.00 H new ATOM 0 HD3 LYS A 51 4.590 -2.553 -5.787 1.00 0.00 H new ATOM 0 HE2 LYS A 51 5.043 -0.260 -4.836 1.00 0.00 H new ATOM 0 HE3 LYS A 51 6.737 -0.687 -4.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 6.290 0.530 -6.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 6.798 -1.047 -7.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 5.156 -0.633 -7.227 1.00 0.00 H new ATOM 734 N ARG A 52 7.465 -4.103 0.190 1.00 0.00 N ATOM 735 CA ARG A 52 8.675 -4.236 0.989 1.00 0.00 C ATOM 736 C ARG A 52 9.679 -5.097 0.255 1.00 0.00 C ATOM 737 O ARG A 52 9.292 -5.973 -0.526 1.00 0.00 O ATOM 738 CB ARG A 52 8.413 -4.849 2.374 1.00 0.00 C ATOM 739 CG ARG A 52 8.053 -6.331 2.365 1.00 0.00 C ATOM 740 CD ARG A 52 8.016 -6.913 3.774 1.00 0.00 C ATOM 741 NE ARG A 52 9.263 -6.655 4.508 1.00 0.00 N ATOM 742 CZ ARG A 52 10.289 -7.509 4.649 1.00 0.00 C ATOM 743 NH1 ARG A 52 10.229 -8.738 4.147 1.00 0.00 N ATOM 744 NH2 ARG A 52 11.365 -7.131 5.324 1.00 0.00 N ATOM 0 H ARG A 52 6.865 -4.928 0.177 1.00 0.00 H new ATOM 0 HA ARG A 52 9.063 -3.229 1.142 1.00 0.00 H new ATOM 0 HB2 ARG A 52 9.301 -4.710 2.990 1.00 0.00 H new ATOM 0 HB3 ARG A 52 7.604 -4.297 2.852 1.00 0.00 H new ATOM 0 HG2 ARG A 52 7.081 -6.466 1.890 1.00 0.00 H new ATOM 0 HG3 ARG A 52 8.780 -6.878 1.765 1.00 0.00 H new ATOM 0 HD2 ARG A 52 7.177 -6.484 4.322 1.00 0.00 H new ATOM 0 HD3 ARG A 52 7.844 -7.988 3.718 1.00 0.00 H new ATOM 0 HE ARG A 52 9.358 -5.741 4.952 1.00 0.00 H new ATOM 0 HH11 ARG A 52 9.395 -9.044 3.646 1.00 0.00 H new ATOM 0 HH12 ARG A 52 11.017 -9.375 4.263 1.00 0.00 H new ATOM 0 HH21 ARG A 52 11.409 -6.197 5.732 1.00 0.00 H new ATOM 0 HH22 ARG A 52 12.149 -7.774 5.436 1.00 0.00 H new ATOM 758 N GLN A 53 10.940 -4.857 0.506 1.00 0.00 N ATOM 759 CA GLN A 53 12.009 -5.618 -0.079 1.00 0.00 C ATOM 760 C GLN A 53 12.151 -6.949 0.622 1.00 0.00 C ATOM 761 O GLN A 53 12.426 -6.996 1.829 1.00 0.00 O ATOM 762 CB GLN A 53 13.316 -4.861 0.061 1.00 0.00 C ATOM 763 CG GLN A 53 13.385 -3.565 -0.684 1.00 0.00 C ATOM 764 CD GLN A 53 14.673 -2.838 -0.404 1.00 0.00 C ATOM 765 OE1 GLN A 53 15.679 -3.032 -1.089 1.00 0.00 O ATOM 766 NE2 GLN A 53 14.661 -1.999 0.593 1.00 0.00 N ATOM 0 H GLN A 53 11.256 -4.116 1.132 1.00 0.00 H new ATOM 0 HA GLN A 53 11.778 -5.780 -1.132 1.00 0.00 H new ATOM 0 HB2 GLN A 53 13.491 -4.663 1.119 1.00 0.00 H new ATOM 0 HB3 GLN A 53 14.128 -5.503 -0.282 1.00 0.00 H new ATOM 0 HG2 GLN A 53 13.297 -3.754 -1.754 1.00 0.00 H new ATOM 0 HG3 GLN A 53 12.541 -2.936 -0.401 1.00 0.00 H new ATOM 0 HE21 GLN A 53 13.809 -1.865 1.137 1.00 0.00 H new ATOM 0 HE22 GLN A 53 15.504 -1.476 0.829 1.00 0.00 H new ATOM 775 N CYS A 54 11.951 -8.002 -0.096 1.00 0.00 N ATOM 776 CA CYS A 54 12.146 -9.319 0.434 1.00 0.00 C ATOM 777 C CYS A 54 13.380 -9.920 -0.222 1.00 0.00 C ATOM 778 O CYS A 54 14.498 -9.693 0.288 1.00 0.00 O ATOM 779 CB CYS A 54 10.904 -10.183 0.198 1.00 0.00 C ATOM 780 SG CYS A 54 9.375 -9.514 0.959 1.00 0.00 S ATOM 781 OXT CYS A 54 13.270 -10.559 -1.286 1.00 0.00 O ATOM 0 H CYS A 54 11.647 -7.979 -1.069 1.00 0.00 H new ATOM 0 HA CYS A 54 12.300 -9.274 1.512 1.00 0.00 H new ATOM 0 HB2 CYS A 54 10.747 -10.290 -0.875 1.00 0.00 H new ATOM 0 HB3 CYS A 54 11.088 -11.182 0.594 1.00 0.00 H new