USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=13 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 42 GLN : amide:sc= 0.952 K(o=2.3,f=-10!) USER MOD Set 1.2: A 47 LYS NZ :NH3+ 146:sc= 1.32 (180deg=-0.0259) USER MOD Set 2.1: A 35 TYR OH : rot -150:sc= 1.23 USER MOD Set 2.2: A 53 GLN : amide:sc= 1.05 X(o=2.3,f=2.2) USER MOD Set 3.1: A 19 SER OG : rot -110:sc= 0.912 USER MOD Set 3.2: A 22 LYS NZ :NH3+ 161:sc= 1.17 (180deg=-0.0277) USER MOD Set 4.1: A 10 SER OG : rot 180:sc= 0 USER MOD Set 4.2: A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -156:sc= 1.31 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 20 SER OG : rot 180:sc= 0.38 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 20:sc= -0.535 USER MOD Single : A 25 GLN : amide:sc= -1.59 K(o=-1.6,f=-0.61) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 28 LYS NZ :NH3+ -142:sc= -0.984 (180deg=-2.92!) USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 TYR OH : rot 33:sc= 0.0119 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 38 N LYS A 4 13.058 -7.061 -5.699 1.00 0.00 N ATOM 39 CA LYS A 4 11.884 -7.862 -5.462 1.00 0.00 C ATOM 40 C LYS A 4 11.163 -7.325 -4.250 1.00 0.00 C ATOM 41 O LYS A 4 11.753 -7.189 -3.177 1.00 0.00 O ATOM 42 CB LYS A 4 12.254 -9.338 -5.272 1.00 0.00 C ATOM 43 CG LYS A 4 12.986 -9.959 -6.460 1.00 0.00 C ATOM 44 CD LYS A 4 12.163 -9.857 -7.733 1.00 0.00 C ATOM 45 CE LYS A 4 12.868 -10.496 -8.918 1.00 0.00 C ATOM 46 NZ LYS A 4 12.079 -10.373 -10.169 1.00 0.00 N ATOM 0 HA LYS A 4 11.226 -7.804 -6.329 1.00 0.00 H new ATOM 0 HB2 LYS A 4 12.880 -9.433 -4.385 1.00 0.00 H new ATOM 0 HB3 LYS A 4 11.344 -9.907 -5.083 1.00 0.00 H new ATOM 0 HG2 LYS A 4 13.943 -9.457 -6.602 1.00 0.00 H new ATOM 0 HG3 LYS A 4 13.204 -11.006 -6.248 1.00 0.00 H new ATOM 0 HD2 LYS A 4 11.198 -10.341 -7.581 1.00 0.00 H new ATOM 0 HD3 LYS A 4 11.963 -8.808 -7.952 1.00 0.00 H new ATOM 0 HE2 LYS A 4 13.842 -10.026 -9.056 1.00 0.00 H new ATOM 0 HE3 LYS A 4 13.049 -11.550 -8.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 12.597 -10.822 -10.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 11.159 -10.843 -10.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 11.927 -9.367 -10.386 1.00 0.00 H new ATOM 60 N LEU A 5 9.923 -6.979 -4.421 1.00 0.00 N ATOM 61 CA LEU A 5 9.166 -6.392 -3.354 1.00 0.00 C ATOM 62 C LEU A 5 7.994 -7.269 -3.008 1.00 0.00 C ATOM 63 O LEU A 5 7.471 -7.984 -3.863 1.00 0.00 O ATOM 64 CB LEU A 5 8.669 -5.006 -3.755 1.00 0.00 C ATOM 65 CG LEU A 5 9.731 -4.025 -4.254 1.00 0.00 C ATOM 66 CD1 LEU A 5 9.089 -2.748 -4.762 1.00 0.00 C ATOM 67 CD2 LEU A 5 10.726 -3.715 -3.157 1.00 0.00 C ATOM 0 H LEU A 5 9.410 -7.094 -5.295 1.00 0.00 H new ATOM 0 HA LEU A 5 9.813 -6.298 -2.482 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.918 -5.124 -4.536 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.168 -4.560 -2.896 1.00 0.00 H new ATOM 0 HG LEU A 5 10.263 -4.494 -5.082 1.00 0.00 H new ATOM 0 HD11 LEU A 5 9.864 -2.065 -5.112 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.414 -2.983 -5.585 1.00 0.00 H new ATOM 0 HD13 LEU A 5 8.528 -2.277 -3.955 1.00 0.00 H new ATOM 0 HD21 LEU A 5 11.474 -3.016 -3.531 1.00 0.00 H new ATOM 0 HD22 LEU A 5 10.206 -3.271 -2.309 1.00 0.00 H new ATOM 0 HD23 LEU A 5 11.217 -4.635 -2.840 1.00 0.00 H new ATOM 79 N CYS A 6 7.596 -7.234 -1.783 1.00 0.00 N ATOM 80 CA CYS A 6 6.463 -8.011 -1.327 1.00 0.00 C ATOM 81 C CYS A 6 5.379 -7.057 -0.857 1.00 0.00 C ATOM 82 O CYS A 6 5.689 -5.994 -0.313 1.00 0.00 O ATOM 83 CB CYS A 6 6.888 -8.936 -0.196 1.00 0.00 C ATOM 84 SG CYS A 6 8.351 -9.962 -0.572 1.00 0.00 S ATOM 0 H CYS A 6 8.038 -6.670 -1.057 1.00 0.00 H new ATOM 0 HA CYS A 6 6.079 -8.626 -2.141 1.00 0.00 H new ATOM 0 HB2 CYS A 6 7.098 -8.335 0.689 1.00 0.00 H new ATOM 0 HB3 CYS A 6 6.054 -9.592 0.054 1.00 0.00 H new ATOM 89 N ASP A 7 4.134 -7.417 -1.067 1.00 0.00 N ATOM 90 CA ASP A 7 3.012 -6.534 -0.741 1.00 0.00 C ATOM 91 C ASP A 7 2.557 -6.767 0.689 1.00 0.00 C ATOM 92 O ASP A 7 2.352 -7.918 1.104 1.00 0.00 O ATOM 93 CB ASP A 7 1.811 -6.792 -1.672 1.00 0.00 C ATOM 94 CG ASP A 7 2.146 -6.774 -3.145 1.00 0.00 C ATOM 95 OD1 ASP A 7 2.216 -5.697 -3.759 1.00 0.00 O ATOM 96 OD2 ASP A 7 2.330 -7.862 -3.727 1.00 0.00 O ATOM 0 H ASP A 7 3.861 -8.316 -1.463 1.00 0.00 H new ATOM 0 HA ASP A 7 3.359 -5.509 -0.869 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.376 -7.760 -1.423 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.047 -6.039 -1.477 1.00 0.00 H new ATOM 101 N VAL A 8 2.421 -5.703 1.444 1.00 0.00 N ATOM 102 CA VAL A 8 1.910 -5.770 2.805 1.00 0.00 C ATOM 103 C VAL A 8 0.773 -4.747 2.981 1.00 0.00 C ATOM 104 O VAL A 8 0.900 -3.608 2.556 1.00 0.00 O ATOM 105 CB VAL A 8 3.022 -5.532 3.897 1.00 0.00 C ATOM 106 CG1 VAL A 8 4.108 -6.580 3.815 1.00 0.00 C ATOM 107 CG2 VAL A 8 3.638 -4.142 3.811 1.00 0.00 C ATOM 0 H VAL A 8 2.661 -4.760 1.137 1.00 0.00 H new ATOM 0 HA VAL A 8 1.536 -6.783 2.956 1.00 0.00 H new ATOM 0 HB VAL A 8 2.521 -5.614 4.861 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.859 -6.387 4.581 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.674 -7.567 3.973 1.00 0.00 H new ATOM 0 HG13 VAL A 8 4.576 -6.543 2.831 1.00 0.00 H new ATOM 0 HG21 VAL A 8 4.397 -4.032 4.585 1.00 0.00 H new ATOM 0 HG22 VAL A 8 4.097 -4.007 2.831 1.00 0.00 H new ATOM 0 HG23 VAL A 8 2.862 -3.390 3.955 1.00 0.00 H new ATOM 117 N PRO A 9 -0.364 -5.137 3.562 1.00 0.00 N ATOM 118 CA PRO A 9 -1.477 -4.209 3.778 1.00 0.00 C ATOM 119 C PRO A 9 -1.097 -3.119 4.783 1.00 0.00 C ATOM 120 O PRO A 9 -0.632 -3.421 5.894 1.00 0.00 O ATOM 121 CB PRO A 9 -2.598 -5.087 4.361 1.00 0.00 C ATOM 122 CG PRO A 9 -2.172 -6.498 4.121 1.00 0.00 C ATOM 123 CD PRO A 9 -0.672 -6.488 4.055 1.00 0.00 C ATOM 0 HA PRO A 9 -1.766 -3.700 2.859 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.733 -4.894 5.425 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.551 -4.878 3.876 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.520 -7.149 4.923 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.598 -6.879 3.193 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.225 -6.671 5.032 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.294 -7.258 3.382 1.00 0.00 H new ATOM 131 N SER A 10 -1.242 -1.876 4.390 1.00 0.00 N ATOM 132 CA SER A 10 -0.960 -0.784 5.271 1.00 0.00 C ATOM 133 C SER A 10 -2.201 -0.534 6.126 1.00 0.00 C ATOM 134 O SER A 10 -3.266 -0.159 5.613 1.00 0.00 O ATOM 135 CB SER A 10 -0.573 0.467 4.474 1.00 0.00 C ATOM 136 OG SER A 10 -0.032 1.463 5.323 1.00 0.00 O ATOM 0 H SER A 10 -1.556 -1.602 3.459 1.00 0.00 H new ATOM 0 HA SER A 10 -0.114 -1.026 5.914 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.155 0.203 3.707 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.450 0.860 3.959 1.00 0.00 H new ATOM 0 HG SER A 10 0.209 2.250 4.792 1.00 0.00 H new ATOM 142 N GLY A 11 -2.067 -0.768 7.413 1.00 0.00 N ATOM 143 CA GLY A 11 -3.181 -0.662 8.316 1.00 0.00 C ATOM 144 C GLY A 11 -3.558 0.759 8.652 1.00 0.00 C ATOM 145 O GLY A 11 -4.682 1.016 9.086 1.00 0.00 O ATOM 0 H GLY A 11 -1.188 -1.035 7.856 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.043 -1.162 7.875 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.942 -1.192 9.238 1.00 0.00 H new ATOM 149 N THR A 12 -2.651 1.686 8.436 1.00 0.00 N ATOM 150 CA THR A 12 -2.894 3.067 8.763 1.00 0.00 C ATOM 151 C THR A 12 -3.368 3.897 7.554 1.00 0.00 C ATOM 152 O THR A 12 -3.312 5.131 7.561 1.00 0.00 O ATOM 153 CB THR A 12 -1.676 3.684 9.471 1.00 0.00 C ATOM 154 OG1 THR A 12 -0.453 3.249 8.829 1.00 0.00 O ATOM 155 CG2 THR A 12 -1.666 3.273 10.938 1.00 0.00 C ATOM 0 H THR A 12 -1.733 1.503 8.032 1.00 0.00 H new ATOM 0 HA THR A 12 -3.727 3.092 9.466 1.00 0.00 H new ATOM 0 HB THR A 12 -1.742 4.770 9.405 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.290 3.308 9.466 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.801 3.713 11.433 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.578 3.624 11.420 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.612 2.187 11.011 1.00 0.00 H new ATOM 163 N TRP A 13 -3.869 3.204 6.554 1.00 0.00 N ATOM 164 CA TRP A 13 -4.467 3.817 5.391 1.00 0.00 C ATOM 165 C TRP A 13 -5.980 3.887 5.615 1.00 0.00 C ATOM 166 O TRP A 13 -6.572 2.933 6.132 1.00 0.00 O ATOM 167 CB TRP A 13 -4.151 2.983 4.143 1.00 0.00 C ATOM 168 CG TRP A 13 -4.774 3.512 2.890 1.00 0.00 C ATOM 169 CD1 TRP A 13 -5.969 3.144 2.355 1.00 0.00 C ATOM 170 CD2 TRP A 13 -4.233 4.500 2.014 1.00 0.00 C ATOM 171 NE1 TRP A 13 -6.209 3.854 1.215 1.00 0.00 N ATOM 172 CE2 TRP A 13 -5.156 4.689 0.981 1.00 0.00 C ATOM 173 CE3 TRP A 13 -3.058 5.245 2.006 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -4.942 5.590 -0.046 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -2.850 6.141 0.980 1.00 0.00 C ATOM 176 CH2 TRP A 13 -3.790 6.304 -0.032 1.00 0.00 C ATOM 0 H TRP A 13 -3.872 2.184 6.527 1.00 0.00 H new ATOM 0 HA TRP A 13 -4.067 4.820 5.241 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -3.070 2.940 4.010 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -4.493 1.961 4.304 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -6.631 2.399 2.771 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -7.042 3.773 0.632 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -2.324 5.123 2.788 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -5.669 5.721 -0.834 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -1.942 6.726 0.961 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -3.598 7.014 -0.823 1.00 0.00 H new ATOM 187 N SER A 14 -6.595 4.974 5.225 1.00 0.00 N ATOM 188 CA SER A 14 -8.000 5.169 5.464 1.00 0.00 C ATOM 189 C SER A 14 -8.863 4.641 4.296 1.00 0.00 C ATOM 190 O SER A 14 -8.992 5.290 3.235 1.00 0.00 O ATOM 191 CB SER A 14 -8.281 6.660 5.744 1.00 0.00 C ATOM 192 OG SER A 14 -9.630 6.893 6.137 1.00 0.00 O ATOM 0 H SER A 14 -6.138 5.744 4.736 1.00 0.00 H new ATOM 0 HA SER A 14 -8.280 4.588 6.343 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.611 7.012 6.528 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.060 7.243 4.850 1.00 0.00 H new ATOM 0 HG SER A 14 -9.761 7.850 6.305 1.00 0.00 H new ATOM 198 N GLY A 15 -9.408 3.453 4.487 1.00 0.00 N ATOM 199 CA GLY A 15 -10.350 2.860 3.560 1.00 0.00 C ATOM 200 C GLY A 15 -9.804 2.507 2.192 1.00 0.00 C ATOM 201 O GLY A 15 -8.816 1.782 2.067 1.00 0.00 O ATOM 0 H GLY A 15 -9.206 2.869 5.298 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -10.753 1.954 4.013 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -11.184 3.550 3.429 1.00 0.00 H new ATOM 205 N HIS A 16 -10.464 3.032 1.185 1.00 0.00 N ATOM 206 CA HIS A 16 -10.189 2.743 -0.205 1.00 0.00 C ATOM 207 C HIS A 16 -8.934 3.447 -0.691 1.00 0.00 C ATOM 208 O HIS A 16 -8.670 4.603 -0.351 1.00 0.00 O ATOM 209 CB HIS A 16 -11.417 3.138 -1.063 1.00 0.00 C ATOM 210 CG HIS A 16 -11.282 2.937 -2.556 1.00 0.00 C ATOM 211 ND1 HIS A 16 -11.542 1.752 -3.203 1.00 0.00 N ATOM 212 CD2 HIS A 16 -10.932 3.815 -3.527 1.00 0.00 C ATOM 213 CE1 HIS A 16 -11.344 1.934 -4.512 1.00 0.00 C ATOM 214 NE2 HIS A 16 -10.974 3.173 -4.761 1.00 0.00 N ATOM 0 H HIS A 16 -11.231 3.692 1.314 1.00 0.00 H new ATOM 0 HA HIS A 16 -10.007 1.673 -0.307 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -12.276 2.563 -0.716 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -11.641 4.189 -0.878 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -10.663 4.849 -3.368 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -11.470 1.169 -5.264 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -10.762 3.579 -5.672 1.00 0.00 H new ATOM 222 N CYS A 17 -8.155 2.730 -1.434 1.00 0.00 N ATOM 223 CA CYS A 17 -6.984 3.254 -2.072 1.00 0.00 C ATOM 224 C CYS A 17 -7.349 3.529 -3.523 1.00 0.00 C ATOM 225 O CYS A 17 -7.594 2.594 -4.287 1.00 0.00 O ATOM 226 CB CYS A 17 -5.850 2.221 -1.987 1.00 0.00 C ATOM 227 SG CYS A 17 -4.203 2.800 -2.518 1.00 0.00 S ATOM 0 H CYS A 17 -8.316 1.740 -1.621 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.643 4.169 -1.588 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.777 1.874 -0.956 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.124 1.359 -2.595 1.00 0.00 H new ATOM 232 N GLY A 18 -7.433 4.791 -3.895 1.00 0.00 N ATOM 233 CA GLY A 18 -7.835 5.130 -5.243 1.00 0.00 C ATOM 234 C GLY A 18 -6.718 5.758 -6.037 1.00 0.00 C ATOM 235 O GLY A 18 -6.925 6.235 -7.156 1.00 0.00 O ATOM 0 H GLY A 18 -7.231 5.588 -3.291 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.178 4.230 -5.754 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -8.680 5.817 -5.205 1.00 0.00 H new ATOM 239 N SER A 19 -5.546 5.802 -5.460 1.00 0.00 N ATOM 240 CA SER A 19 -4.387 6.367 -6.107 1.00 0.00 C ATOM 241 C SER A 19 -3.125 5.725 -5.527 1.00 0.00 C ATOM 242 O SER A 19 -2.771 5.968 -4.361 1.00 0.00 O ATOM 243 CB SER A 19 -4.353 7.881 -5.882 1.00 0.00 C ATOM 244 OG SER A 19 -5.560 8.515 -6.312 1.00 0.00 O ATOM 0 H SER A 19 -5.366 5.445 -4.522 1.00 0.00 H new ATOM 0 HA SER A 19 -4.435 6.172 -7.178 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.193 8.086 -4.824 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.507 8.308 -6.421 1.00 0.00 H new ATOM 0 HG SER A 19 -5.381 9.052 -7.112 1.00 0.00 H new ATOM 250 N SER A 20 -2.461 4.904 -6.321 1.00 0.00 N ATOM 251 CA SER A 20 -1.281 4.178 -5.879 1.00 0.00 C ATOM 252 C SER A 20 -0.134 5.115 -5.484 1.00 0.00 C ATOM 253 O SER A 20 0.656 4.794 -4.598 1.00 0.00 O ATOM 254 CB SER A 20 -0.843 3.175 -6.946 1.00 0.00 C ATOM 255 OG SER A 20 -1.893 2.247 -7.218 1.00 0.00 O ATOM 0 H SER A 20 -2.723 4.721 -7.290 1.00 0.00 H new ATOM 0 HA SER A 20 -1.552 3.628 -4.978 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.570 3.703 -7.860 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.045 2.640 -6.609 1.00 0.00 H new ATOM 0 HG SER A 20 -1.599 1.612 -7.904 1.00 0.00 H new ATOM 261 N SER A 21 -0.074 6.275 -6.098 1.00 0.00 N ATOM 262 CA SER A 21 0.943 7.238 -5.777 1.00 0.00 C ATOM 263 C SER A 21 0.644 7.923 -4.432 1.00 0.00 C ATOM 264 O SER A 21 1.568 8.278 -3.687 1.00 0.00 O ATOM 265 CB SER A 21 1.106 8.221 -6.924 1.00 0.00 C ATOM 266 OG SER A 21 1.368 7.502 -8.134 1.00 0.00 O ATOM 0 H SER A 21 -0.724 6.571 -6.826 1.00 0.00 H new ATOM 0 HA SER A 21 1.899 6.730 -5.652 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.203 8.822 -7.033 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.924 8.910 -6.713 1.00 0.00 H new ATOM 0 HG SER A 21 1.472 8.135 -8.875 1.00 0.00 H new ATOM 272 N LYS A 22 -0.648 8.060 -4.089 1.00 0.00 N ATOM 273 CA LYS A 22 -1.012 8.582 -2.772 1.00 0.00 C ATOM 274 C LYS A 22 -0.659 7.531 -1.738 1.00 0.00 C ATOM 275 O LYS A 22 -0.195 7.853 -0.635 1.00 0.00 O ATOM 276 CB LYS A 22 -2.509 8.920 -2.644 1.00 0.00 C ATOM 277 CG LYS A 22 -3.023 10.077 -3.495 1.00 0.00 C ATOM 278 CD LYS A 22 -4.494 10.349 -3.159 1.00 0.00 C ATOM 279 CE LYS A 22 -5.115 11.460 -4.000 1.00 0.00 C ATOM 280 NZ LYS A 22 -5.177 11.123 -5.436 1.00 0.00 N ATOM 0 H LYS A 22 -1.436 7.822 -4.692 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.463 9.512 -2.621 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.082 8.029 -2.899 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.719 9.146 -1.599 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.426 10.970 -3.311 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.920 9.837 -4.553 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.067 9.433 -3.302 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.575 10.614 -2.105 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.122 11.666 -3.636 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.536 12.374 -3.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.873 11.736 -5.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.242 11.267 -5.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.460 10.128 -5.547 1.00 0.00 H new ATOM 294 N CYS A 23 -0.890 6.275 -2.119 1.00 0.00 N ATOM 295 CA CYS A 23 -0.561 5.109 -1.313 1.00 0.00 C ATOM 296 C CYS A 23 0.921 5.102 -0.986 1.00 0.00 C ATOM 297 O CYS A 23 1.295 5.088 0.189 1.00 0.00 O ATOM 298 CB CYS A 23 -0.983 3.828 -2.058 1.00 0.00 C ATOM 299 SG CYS A 23 -0.483 2.235 -1.304 1.00 0.00 S ATOM 0 H CYS A 23 -1.319 6.039 -3.014 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.107 5.149 -0.371 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.069 3.833 -2.155 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.573 3.870 -3.067 1.00 0.00 H new ATOM 304 N SER A 24 1.762 5.190 -2.012 1.00 0.00 N ATOM 305 CA SER A 24 3.187 5.197 -1.818 1.00 0.00 C ATOM 306 C SER A 24 3.645 6.363 -0.960 1.00 0.00 C ATOM 307 O SER A 24 4.359 6.156 0.021 1.00 0.00 O ATOM 308 CB SER A 24 3.924 5.140 -3.161 1.00 0.00 C ATOM 309 OG SER A 24 3.357 6.027 -4.097 1.00 0.00 O ATOM 0 H SER A 24 1.468 5.257 -2.986 1.00 0.00 H new ATOM 0 HA SER A 24 3.446 4.295 -1.264 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.975 5.389 -3.012 1.00 0.00 H new ATOM 0 HB3 SER A 24 3.890 4.124 -3.554 1.00 0.00 H new ATOM 0 HG SER A 24 2.832 6.708 -3.626 1.00 0.00 H new ATOM 315 N GLN A 25 3.170 7.564 -1.284 1.00 0.00 N ATOM 316 CA GLN A 25 3.546 8.774 -0.564 1.00 0.00 C ATOM 317 C GLN A 25 3.208 8.630 0.925 1.00 0.00 C ATOM 318 O GLN A 25 4.073 8.818 1.789 1.00 0.00 O ATOM 319 CB GLN A 25 2.835 10.010 -1.206 1.00 0.00 C ATOM 320 CG GLN A 25 3.263 11.390 -0.675 1.00 0.00 C ATOM 321 CD GLN A 25 2.696 11.750 0.693 1.00 0.00 C ATOM 322 OE1 GLN A 25 3.344 12.433 1.477 1.00 0.00 O ATOM 323 NE2 GLN A 25 1.469 11.367 0.954 1.00 0.00 N ATOM 0 H GLN A 25 2.516 7.723 -2.051 1.00 0.00 H new ATOM 0 HA GLN A 25 4.622 8.928 -0.640 1.00 0.00 H new ATOM 0 HB2 GLN A 25 3.011 9.987 -2.281 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.761 9.903 -1.057 1.00 0.00 H new ATOM 0 HG2 GLN A 25 4.351 11.422 -0.622 1.00 0.00 H new ATOM 0 HG3 GLN A 25 2.956 12.151 -1.392 1.00 0.00 H new ATOM 0 HE21 GLN A 25 0.958 10.799 0.279 1.00 0.00 H new ATOM 0 HE22 GLN A 25 1.026 11.638 1.832 1.00 0.00 H new ATOM 332 N GLN A 26 1.973 8.235 1.213 1.00 0.00 N ATOM 333 CA GLN A 26 1.520 8.122 2.582 1.00 0.00 C ATOM 334 C GLN A 26 2.234 7.006 3.300 1.00 0.00 C ATOM 335 O GLN A 26 2.651 7.183 4.406 1.00 0.00 O ATOM 336 CB GLN A 26 0.009 7.942 2.660 1.00 0.00 C ATOM 337 CG GLN A 26 -0.547 7.869 4.084 1.00 0.00 C ATOM 338 CD GLN A 26 -2.060 7.818 4.121 1.00 0.00 C ATOM 339 OE1 GLN A 26 -2.735 8.383 3.251 1.00 0.00 O ATOM 340 NE2 GLN A 26 -2.606 7.135 5.098 1.00 0.00 N ATOM 0 H GLN A 26 1.273 7.989 0.513 1.00 0.00 H new ATOM 0 HA GLN A 26 1.765 9.058 3.084 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.471 8.770 2.138 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -0.264 7.030 2.129 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.146 6.986 4.581 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.203 8.736 4.648 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.016 6.683 5.796 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.621 7.055 5.160 1.00 0.00 H new ATOM 349 N CYS A 27 2.394 5.881 2.645 1.00 0.00 N ATOM 350 CA CYS A 27 3.083 4.723 3.218 1.00 0.00 C ATOM 351 C CYS A 27 4.503 5.102 3.701 1.00 0.00 C ATOM 352 O CYS A 27 4.906 4.780 4.869 1.00 0.00 O ATOM 353 CB CYS A 27 3.140 3.605 2.173 1.00 0.00 C ATOM 354 SG CYS A 27 4.041 2.130 2.686 1.00 0.00 S ATOM 0 H CYS A 27 2.053 5.731 1.696 1.00 0.00 H new ATOM 0 HA CYS A 27 2.529 4.373 4.089 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.121 3.318 1.913 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.601 3.998 1.267 1.00 0.00 H new ATOM 359 N LYS A 28 5.224 5.834 2.832 1.00 0.00 N ATOM 360 CA LYS A 28 6.580 6.312 3.101 1.00 0.00 C ATOM 361 C LYS A 28 6.573 7.289 4.265 1.00 0.00 C ATOM 362 O LYS A 28 7.410 7.209 5.163 1.00 0.00 O ATOM 363 CB LYS A 28 7.136 7.045 1.876 1.00 0.00 C ATOM 364 CG LYS A 28 7.327 6.201 0.630 1.00 0.00 C ATOM 365 CD LYS A 28 7.619 7.046 -0.633 1.00 0.00 C ATOM 366 CE LYS A 28 9.006 7.725 -0.665 1.00 0.00 C ATOM 367 NZ LYS A 28 9.218 8.745 0.390 1.00 0.00 N ATOM 0 H LYS A 28 4.872 6.110 1.915 1.00 0.00 H new ATOM 0 HA LYS A 28 7.199 5.447 3.338 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.465 7.869 1.634 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.097 7.485 2.145 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.149 5.504 0.792 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.431 5.603 0.462 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.526 6.404 -1.509 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.853 7.817 -0.720 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.774 6.957 -0.570 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.144 8.195 -1.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.763 9.540 -0.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.297 9.090 0.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.743 8.322 1.182 1.00 0.00 H new ATOM 381 N ASP A 29 5.631 8.214 4.231 1.00 0.00 N ATOM 382 CA ASP A 29 5.505 9.244 5.264 1.00 0.00 C ATOM 383 C ASP A 29 5.074 8.621 6.594 1.00 0.00 C ATOM 384 O ASP A 29 5.507 9.044 7.673 1.00 0.00 O ATOM 385 CB ASP A 29 4.488 10.313 4.819 1.00 0.00 C ATOM 386 CG ASP A 29 4.386 11.490 5.772 1.00 0.00 C ATOM 387 OD1 ASP A 29 5.278 12.362 5.747 1.00 0.00 O ATOM 388 OD2 ASP A 29 3.396 11.584 6.536 1.00 0.00 O ATOM 0 H ASP A 29 4.931 8.278 3.492 1.00 0.00 H new ATOM 0 HA ASP A 29 6.476 9.717 5.406 1.00 0.00 H new ATOM 0 HB2 ASP A 29 4.768 10.679 3.831 1.00 0.00 H new ATOM 0 HB3 ASP A 29 3.506 9.850 4.721 1.00 0.00 H new ATOM 393 N ARG A 30 4.240 7.606 6.496 1.00 0.00 N ATOM 394 CA ARG A 30 3.701 6.899 7.635 1.00 0.00 C ATOM 395 C ARG A 30 4.701 6.058 8.388 1.00 0.00 C ATOM 396 O ARG A 30 5.234 6.511 9.403 1.00 0.00 O ATOM 397 CB ARG A 30 2.477 6.039 7.275 1.00 0.00 C ATOM 398 CG ARG A 30 1.153 6.782 7.204 1.00 0.00 C ATOM 399 CD ARG A 30 0.764 7.327 8.567 1.00 0.00 C ATOM 400 NE ARG A 30 0.778 6.276 9.600 1.00 0.00 N ATOM 401 CZ ARG A 30 0.545 6.477 10.897 1.00 0.00 C ATOM 402 NH1 ARG A 30 0.065 7.632 11.313 1.00 0.00 N ATOM 403 NH2 ARG A 30 0.741 5.498 11.757 1.00 0.00 N ATOM 0 H ARG A 30 3.912 7.243 5.601 1.00 0.00 H new ATOM 0 HA ARG A 30 3.393 7.702 8.305 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.659 5.564 6.311 1.00 0.00 H new ATOM 0 HB3 ARG A 30 2.387 5.241 8.011 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.229 7.601 6.489 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.374 6.112 6.840 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.452 8.124 8.850 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.231 7.769 8.511 1.00 0.00 H new ATOM 0 HE ARG A 30 0.981 5.323 9.300 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.129 8.375 10.642 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.112 7.783 12.306 1.00 0.00 H new ATOM 0 HH21 ARG A 30 1.070 4.590 11.430 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.564 5.648 12.750 1.00 0.00 H new ATOM 417 N GLU A 31 4.998 4.852 7.892 1.00 0.00 N ATOM 418 CA GLU A 31 5.720 3.903 8.759 1.00 0.00 C ATOM 419 C GLU A 31 6.231 2.668 8.038 1.00 0.00 C ATOM 420 O GLU A 31 6.543 1.649 8.685 1.00 0.00 O ATOM 421 CB GLU A 31 4.770 3.457 9.886 1.00 0.00 C ATOM 422 CG GLU A 31 3.507 2.741 9.396 1.00 0.00 C ATOM 423 CD GLU A 31 2.534 2.446 10.502 1.00 0.00 C ATOM 424 OE1 GLU A 31 2.733 1.463 11.254 1.00 0.00 O ATOM 425 OE2 GLU A 31 1.556 3.199 10.656 1.00 0.00 O ATOM 0 H GLU A 31 4.769 4.519 6.955 1.00 0.00 H new ATOM 0 HA GLU A 31 6.598 4.427 9.137 1.00 0.00 H new ATOM 0 HB2 GLU A 31 5.311 2.794 10.561 1.00 0.00 H new ATOM 0 HB3 GLU A 31 4.476 4.332 10.466 1.00 0.00 H new ATOM 0 HG2 GLU A 31 3.016 3.357 8.642 1.00 0.00 H new ATOM 0 HG3 GLU A 31 3.790 1.807 8.910 1.00 0.00 H new ATOM 432 N HIS A 32 6.361 2.721 6.753 1.00 0.00 N ATOM 433 CA HIS A 32 6.776 1.532 6.076 1.00 0.00 C ATOM 434 C HIS A 32 8.102 1.622 5.357 1.00 0.00 C ATOM 435 O HIS A 32 9.164 1.502 5.985 1.00 0.00 O ATOM 436 CB HIS A 32 5.697 0.905 5.195 1.00 0.00 C ATOM 437 CG HIS A 32 4.562 0.247 5.925 1.00 0.00 C ATOM 438 ND1 HIS A 32 4.583 -1.068 6.337 1.00 0.00 N ATOM 439 CD2 HIS A 32 3.340 0.726 6.264 1.00 0.00 C ATOM 440 CE1 HIS A 32 3.409 -1.349 6.888 1.00 0.00 C ATOM 441 NE2 HIS A 32 2.605 -0.291 6.874 1.00 0.00 N ATOM 0 H HIS A 32 6.194 3.539 6.167 1.00 0.00 H new ATOM 0 HA HIS A 32 6.946 0.844 6.904 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.287 1.680 4.547 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.167 0.164 4.548 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.991 1.733 6.090 1.00 0.00 H new ATOM 0 HE1 HIS A 32 3.142 -2.313 7.295 1.00 0.00 H new ATOM 0 HE2 HIS A 32 1.652 -0.234 7.233 1.00 0.00 H new ATOM 449 N PHE A 33 8.064 1.865 4.054 1.00 0.00 N ATOM 450 CA PHE A 33 9.255 1.713 3.234 1.00 0.00 C ATOM 451 C PHE A 33 9.290 2.807 2.200 1.00 0.00 C ATOM 452 O PHE A 33 8.234 3.317 1.797 1.00 0.00 O ATOM 453 CB PHE A 33 9.209 0.344 2.490 1.00 0.00 C ATOM 454 CG PHE A 33 8.672 -0.800 3.322 1.00 0.00 C ATOM 455 CD1 PHE A 33 9.432 -1.382 4.316 1.00 0.00 C ATOM 456 CD2 PHE A 33 7.382 -1.261 3.118 1.00 0.00 C ATOM 457 CE1 PHE A 33 8.915 -2.398 5.098 1.00 0.00 C ATOM 458 CE2 PHE A 33 6.863 -2.278 3.889 1.00 0.00 C ATOM 459 CZ PHE A 33 7.630 -2.846 4.884 1.00 0.00 C ATOM 0 H PHE A 33 7.231 2.165 3.548 1.00 0.00 H new ATOM 0 HA PHE A 33 10.136 1.763 3.874 1.00 0.00 H new ATOM 0 HB2 PHE A 33 8.592 0.449 1.598 1.00 0.00 H new ATOM 0 HB3 PHE A 33 10.215 0.092 2.154 1.00 0.00 H new ATOM 0 HD1 PHE A 33 10.442 -1.040 4.485 1.00 0.00 H new ATOM 0 HD2 PHE A 33 6.774 -0.817 2.343 1.00 0.00 H new ATOM 0 HE1 PHE A 33 9.519 -2.841 5.877 1.00 0.00 H new ATOM 0 HE2 PHE A 33 5.857 -2.630 3.714 1.00 0.00 H new ATOM 0 HZ PHE A 33 7.225 -3.640 5.494 1.00 0.00 H new ATOM 469 N ALA A 34 10.479 3.110 1.713 1.00 0.00 N ATOM 470 CA ALA A 34 10.689 4.140 0.703 1.00 0.00 C ATOM 471 C ALA A 34 10.116 3.717 -0.641 1.00 0.00 C ATOM 472 O ALA A 34 9.974 4.533 -1.549 1.00 0.00 O ATOM 473 CB ALA A 34 12.164 4.449 0.560 1.00 0.00 C ATOM 0 H ALA A 34 11.338 2.645 2.008 1.00 0.00 H new ATOM 0 HA ALA A 34 10.167 5.039 1.031 1.00 0.00 H new ATOM 0 HB1 ALA A 34 12.302 5.220 -0.198 1.00 0.00 H new ATOM 0 HB2 ALA A 34 12.556 4.803 1.514 1.00 0.00 H new ATOM 0 HB3 ALA A 34 12.698 3.547 0.261 1.00 0.00 H new ATOM 479 N TYR A 35 9.807 2.438 -0.764 1.00 0.00 N ATOM 480 CA TYR A 35 9.198 1.894 -1.968 1.00 0.00 C ATOM 481 C TYR A 35 7.728 2.266 -2.036 1.00 0.00 C ATOM 482 O TYR A 35 7.111 2.212 -3.105 1.00 0.00 O ATOM 483 CB TYR A 35 9.362 0.367 -2.032 1.00 0.00 C ATOM 484 CG TYR A 35 10.793 -0.085 -2.178 1.00 0.00 C ATOM 485 CD1 TYR A 35 11.375 -0.168 -3.424 1.00 0.00 C ATOM 486 CD2 TYR A 35 11.564 -0.408 -1.077 1.00 0.00 C ATOM 487 CE1 TYR A 35 12.688 -0.557 -3.577 1.00 0.00 C ATOM 488 CE2 TYR A 35 12.874 -0.802 -1.216 1.00 0.00 C ATOM 489 CZ TYR A 35 13.432 -0.873 -2.466 1.00 0.00 C ATOM 490 OH TYR A 35 14.740 -1.244 -2.605 1.00 0.00 O ATOM 0 H TYR A 35 9.971 1.746 -0.033 1.00 0.00 H new ATOM 0 HA TYR A 35 9.711 2.328 -2.826 1.00 0.00 H new ATOM 0 HB2 TYR A 35 8.942 -0.073 -1.127 1.00 0.00 H new ATOM 0 HB3 TYR A 35 8.782 -0.017 -2.871 1.00 0.00 H new ATOM 0 HD1 TYR A 35 10.790 0.077 -4.298 1.00 0.00 H new ATOM 0 HD2 TYR A 35 11.130 -0.350 -0.090 1.00 0.00 H new ATOM 0 HE1 TYR A 35 13.128 -0.613 -4.562 1.00 0.00 H new ATOM 0 HE2 TYR A 35 13.460 -1.054 -0.345 1.00 0.00 H new ATOM 0 HH TYR A 35 14.983 -1.861 -1.884 1.00 0.00 H new ATOM 500 N GLY A 36 7.176 2.655 -0.898 1.00 0.00 N ATOM 501 CA GLY A 36 5.801 3.037 -0.847 1.00 0.00 C ATOM 502 C GLY A 36 4.880 1.852 -0.960 1.00 0.00 C ATOM 503 O GLY A 36 5.108 0.831 -0.315 1.00 0.00 O ATOM 0 H GLY A 36 7.669 2.710 -0.007 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.605 3.560 0.089 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.590 3.738 -1.654 1.00 0.00 H new ATOM 507 N GLY A 37 3.888 1.965 -1.810 1.00 0.00 N ATOM 508 CA GLY A 37 2.911 0.950 -1.957 1.00 0.00 C ATOM 509 C GLY A 37 2.069 1.189 -3.173 1.00 0.00 C ATOM 510 O GLY A 37 2.283 2.179 -3.891 1.00 0.00 O ATOM 0 H GLY A 37 3.748 2.774 -2.416 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.399 -0.022 -2.033 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.277 0.919 -1.071 1.00 0.00 H new ATOM 514 N ALA A 38 1.125 0.320 -3.402 1.00 0.00 N ATOM 515 CA ALA A 38 0.215 0.423 -4.513 1.00 0.00 C ATOM 516 C ALA A 38 -1.180 -0.001 -4.064 1.00 0.00 C ATOM 517 O ALA A 38 -1.328 -0.665 -3.027 1.00 0.00 O ATOM 518 CB ALA A 38 0.700 -0.435 -5.667 1.00 0.00 C ATOM 0 H ALA A 38 0.962 -0.496 -2.812 1.00 0.00 H new ATOM 0 HA ALA A 38 0.173 1.456 -4.858 1.00 0.00 H new ATOM 0 HB1 ALA A 38 0.004 -0.349 -6.502 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.687 -0.097 -5.982 1.00 0.00 H new ATOM 0 HB3 ALA A 38 0.757 -1.476 -5.348 1.00 0.00 H new ATOM 524 N CYS A 39 -2.188 0.386 -4.807 1.00 0.00 N ATOM 525 CA CYS A 39 -3.552 0.049 -4.451 1.00 0.00 C ATOM 526 C CYS A 39 -3.902 -1.351 -4.943 1.00 0.00 C ATOM 527 O CYS A 39 -3.975 -1.594 -6.150 1.00 0.00 O ATOM 528 CB CYS A 39 -4.532 1.059 -5.041 1.00 0.00 C ATOM 529 SG CYS A 39 -4.250 2.792 -4.550 1.00 0.00 S ATOM 0 H CYS A 39 -2.094 0.934 -5.662 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.631 0.076 -3.364 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.486 0.994 -6.128 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.543 0.775 -4.748 1.00 0.00 H new ATOM 534 N HIS A 40 -4.125 -2.250 -4.022 1.00 0.00 N ATOM 535 CA HIS A 40 -4.466 -3.616 -4.349 1.00 0.00 C ATOM 536 C HIS A 40 -5.839 -3.912 -3.752 1.00 0.00 C ATOM 537 O HIS A 40 -6.140 -3.466 -2.629 1.00 0.00 O ATOM 538 CB HIS A 40 -3.371 -4.561 -3.811 1.00 0.00 C ATOM 539 CG HIS A 40 -3.557 -6.021 -4.107 1.00 0.00 C ATOM 540 ND1 HIS A 40 -3.095 -6.634 -5.246 1.00 0.00 N ATOM 541 CD2 HIS A 40 -4.142 -6.995 -3.370 1.00 0.00 C ATOM 542 CE1 HIS A 40 -3.401 -7.928 -5.178 1.00 0.00 C ATOM 543 NE2 HIS A 40 -4.041 -8.203 -4.052 1.00 0.00 N ATOM 0 H HIS A 40 -4.076 -2.059 -3.021 1.00 0.00 H new ATOM 0 HA HIS A 40 -4.517 -3.771 -5.427 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.413 -4.246 -4.224 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -3.309 -4.435 -2.730 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -4.612 -6.856 -2.407 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -3.160 -8.655 -5.939 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -4.388 -9.113 -3.748 1.00 0.00 H new ATOM 551 N TYR A 41 -6.680 -4.613 -4.493 1.00 0.00 N ATOM 552 CA TYR A 41 -8.040 -4.855 -4.059 1.00 0.00 C ATOM 553 C TYR A 41 -8.065 -5.887 -2.947 1.00 0.00 C ATOM 554 O TYR A 41 -7.702 -7.043 -3.142 1.00 0.00 O ATOM 555 CB TYR A 41 -8.957 -5.297 -5.228 1.00 0.00 C ATOM 556 CG TYR A 41 -10.467 -5.063 -4.988 1.00 0.00 C ATOM 557 CD1 TYR A 41 -11.107 -5.493 -3.835 1.00 0.00 C ATOM 558 CD2 TYR A 41 -11.237 -4.396 -5.927 1.00 0.00 C ATOM 559 CE1 TYR A 41 -12.444 -5.260 -3.621 1.00 0.00 C ATOM 560 CE2 TYR A 41 -12.582 -4.163 -5.721 1.00 0.00 C ATOM 561 CZ TYR A 41 -13.179 -4.597 -4.560 1.00 0.00 C ATOM 562 OH TYR A 41 -14.514 -4.358 -4.332 1.00 0.00 O ATOM 0 H TYR A 41 -6.443 -5.023 -5.396 1.00 0.00 H new ATOM 0 HA TYR A 41 -8.432 -3.911 -3.679 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -8.659 -4.761 -6.129 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -8.793 -6.357 -5.419 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -10.539 -6.025 -3.086 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -10.775 -4.051 -6.840 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -12.913 -5.601 -2.710 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -13.163 -3.642 -6.468 1.00 0.00 H new ATOM 0 HH TYR A 41 -14.664 -4.226 -3.372 1.00 0.00 H new ATOM 572 N GLN A 42 -8.466 -5.449 -1.797 1.00 0.00 N ATOM 573 CA GLN A 42 -8.639 -6.292 -0.656 1.00 0.00 C ATOM 574 C GLN A 42 -10.128 -6.389 -0.428 1.00 0.00 C ATOM 575 O GLN A 42 -10.852 -5.502 -0.825 1.00 0.00 O ATOM 576 CB GLN A 42 -7.960 -5.657 0.562 1.00 0.00 C ATOM 577 CG GLN A 42 -8.113 -6.447 1.848 1.00 0.00 C ATOM 578 CD GLN A 42 -7.484 -5.766 3.036 1.00 0.00 C ATOM 579 OE1 GLN A 42 -7.419 -4.543 3.108 1.00 0.00 O ATOM 580 NE2 GLN A 42 -7.033 -6.535 3.978 1.00 0.00 N ATOM 0 H GLN A 42 -8.688 -4.469 -1.620 1.00 0.00 H new ATOM 0 HA GLN A 42 -8.197 -7.276 -0.811 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -6.898 -5.536 0.349 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -8.371 -4.659 0.712 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -9.173 -6.606 2.046 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -7.662 -7.431 1.719 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -7.103 -7.548 3.886 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -6.608 -6.126 4.811 1.00 0.00 H new ATOM 589 N PHE A 43 -10.592 -7.441 0.147 1.00 0.00 N ATOM 590 CA PHE A 43 -11.990 -7.550 0.407 1.00 0.00 C ATOM 591 C PHE A 43 -12.283 -6.924 1.776 1.00 0.00 C ATOM 592 O PHE A 43 -11.613 -7.248 2.756 1.00 0.00 O ATOM 593 CB PHE A 43 -12.444 -9.018 0.337 1.00 0.00 C ATOM 594 CG PHE A 43 -13.928 -9.212 0.450 1.00 0.00 C ATOM 595 CD1 PHE A 43 -14.766 -8.841 -0.587 1.00 0.00 C ATOM 596 CD2 PHE A 43 -14.481 -9.766 1.581 1.00 0.00 C ATOM 597 CE1 PHE A 43 -16.126 -9.018 -0.489 1.00 0.00 C ATOM 598 CE2 PHE A 43 -15.839 -9.946 1.686 1.00 0.00 C ATOM 599 CZ PHE A 43 -16.663 -9.570 0.649 1.00 0.00 C ATOM 0 H PHE A 43 -10.030 -8.238 0.447 1.00 0.00 H new ATOM 0 HA PHE A 43 -12.556 -7.012 -0.354 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -12.104 -9.447 -0.606 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -11.955 -9.576 1.135 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -14.347 -8.408 -1.483 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -13.839 -10.063 2.397 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -16.770 -8.724 -1.304 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -16.259 -10.382 2.580 1.00 0.00 H new ATOM 0 HZ PHE A 43 -17.731 -9.709 0.730 1.00 0.00 H new ATOM 609 N PRO A 44 -13.285 -6.031 1.881 1.00 0.00 N ATOM 610 CA PRO A 44 -14.156 -5.653 0.773 1.00 0.00 C ATOM 611 C PRO A 44 -13.707 -4.397 -0.014 1.00 0.00 C ATOM 612 O PRO A 44 -14.300 -4.079 -1.058 1.00 0.00 O ATOM 613 CB PRO A 44 -15.473 -5.382 1.494 1.00 0.00 C ATOM 614 CG PRO A 44 -15.073 -4.831 2.831 1.00 0.00 C ATOM 615 CD PRO A 44 -13.677 -5.343 3.124 1.00 0.00 C ATOM 0 HA PRO A 44 -14.181 -6.427 0.006 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -16.087 -4.671 0.941 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -16.060 -6.294 1.602 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -15.089 -3.741 2.819 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -15.771 -5.152 3.604 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -12.994 -4.528 3.362 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -13.671 -6.023 3.976 1.00 0.00 H new ATOM 623 N SER A 45 -12.685 -3.704 0.449 1.00 0.00 N ATOM 624 CA SER A 45 -12.260 -2.499 -0.232 1.00 0.00 C ATOM 625 C SER A 45 -10.748 -2.453 -0.525 1.00 0.00 C ATOM 626 O SER A 45 -9.926 -2.953 0.269 1.00 0.00 O ATOM 627 CB SER A 45 -12.750 -1.253 0.525 1.00 0.00 C ATOM 628 OG SER A 45 -12.396 -1.306 1.909 1.00 0.00 O ATOM 0 H SER A 45 -12.143 -3.949 1.278 1.00 0.00 H new ATOM 0 HA SER A 45 -12.730 -2.509 -1.215 1.00 0.00 H new ATOM 0 HB2 SER A 45 -12.320 -0.359 0.073 1.00 0.00 H new ATOM 0 HB3 SER A 45 -13.833 -1.170 0.428 1.00 0.00 H new ATOM 0 HG SER A 45 -12.720 -0.499 2.361 1.00 0.00 H new ATOM 634 N VAL A 46 -10.409 -1.885 -1.691 1.00 0.00 N ATOM 635 CA VAL A 46 -9.027 -1.706 -2.155 1.00 0.00 C ATOM 636 C VAL A 46 -8.200 -0.998 -1.095 1.00 0.00 C ATOM 637 O VAL A 46 -8.550 0.090 -0.659 1.00 0.00 O ATOM 638 CB VAL A 46 -8.974 -0.878 -3.472 1.00 0.00 C ATOM 639 CG1 VAL A 46 -7.560 -0.767 -4.000 1.00 0.00 C ATOM 640 CG2 VAL A 46 -9.870 -1.476 -4.529 1.00 0.00 C ATOM 0 H VAL A 46 -11.102 -1.530 -2.350 1.00 0.00 H new ATOM 0 HA VAL A 46 -8.616 -2.698 -2.345 1.00 0.00 H new ATOM 0 HB VAL A 46 -9.333 0.123 -3.234 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -7.560 -0.183 -4.920 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -6.932 -0.275 -3.258 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -7.168 -1.764 -4.203 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -9.812 -0.876 -5.437 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -9.548 -2.494 -4.746 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -10.899 -1.490 -4.169 1.00 0.00 H new ATOM 650 N LYS A 47 -7.100 -1.589 -0.729 1.00 0.00 N ATOM 651 CA LYS A 47 -6.290 -1.080 0.342 1.00 0.00 C ATOM 652 C LYS A 47 -4.904 -0.740 -0.197 1.00 0.00 C ATOM 653 O LYS A 47 -4.515 -1.205 -1.277 1.00 0.00 O ATOM 654 CB LYS A 47 -6.197 -2.150 1.445 1.00 0.00 C ATOM 655 CG LYS A 47 -5.582 -1.708 2.781 1.00 0.00 C ATOM 656 CD LYS A 47 -6.420 -0.634 3.486 1.00 0.00 C ATOM 657 CE LYS A 47 -7.854 -1.099 3.771 1.00 0.00 C ATOM 658 NZ LYS A 47 -7.912 -2.322 4.614 1.00 0.00 N ATOM 0 H LYS A 47 -6.738 -2.438 -1.164 1.00 0.00 H new ATOM 0 HA LYS A 47 -6.733 -0.176 0.760 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -7.201 -2.526 1.640 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -5.612 -2.986 1.061 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -5.482 -2.574 3.435 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.577 -1.323 2.605 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.938 -0.359 4.424 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.449 0.263 2.868 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -8.398 -0.296 4.268 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -8.362 -1.291 2.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -8.749 -2.280 5.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.974 -3.162 4.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -7.054 -2.381 5.199 1.00 0.00 H new ATOM 672 N CYS A 48 -4.205 0.088 0.519 1.00 0.00 N ATOM 673 CA CYS A 48 -2.854 0.458 0.187 1.00 0.00 C ATOM 674 C CYS A 48 -1.932 -0.669 0.627 1.00 0.00 C ATOM 675 O CYS A 48 -1.877 -1.011 1.819 1.00 0.00 O ATOM 676 CB CYS A 48 -2.504 1.764 0.914 1.00 0.00 C ATOM 677 SG CYS A 48 -0.819 2.419 0.676 1.00 0.00 S ATOM 0 H CYS A 48 -4.559 0.535 1.365 1.00 0.00 H new ATOM 0 HA CYS A 48 -2.741 0.617 -0.885 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.213 2.529 0.596 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.660 1.609 1.982 1.00 0.00 H new ATOM 682 N PHE A 49 -1.293 -1.295 -0.317 1.00 0.00 N ATOM 683 CA PHE A 49 -0.365 -2.351 -0.032 1.00 0.00 C ATOM 684 C PHE A 49 1.034 -1.863 -0.250 1.00 0.00 C ATOM 685 O PHE A 49 1.439 -1.602 -1.381 1.00 0.00 O ATOM 686 CB PHE A 49 -0.636 -3.604 -0.874 1.00 0.00 C ATOM 687 CG PHE A 49 -1.807 -4.445 -0.418 1.00 0.00 C ATOM 688 CD1 PHE A 49 -3.111 -3.995 -0.535 1.00 0.00 C ATOM 689 CD2 PHE A 49 -1.590 -5.698 0.125 1.00 0.00 C ATOM 690 CE1 PHE A 49 -4.170 -4.779 -0.124 1.00 0.00 C ATOM 691 CE2 PHE A 49 -2.646 -6.484 0.536 1.00 0.00 C ATOM 692 CZ PHE A 49 -3.936 -6.026 0.412 1.00 0.00 C ATOM 0 H PHE A 49 -1.401 -1.087 -1.310 1.00 0.00 H new ATOM 0 HA PHE A 49 -0.494 -2.637 1.012 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -0.809 -3.298 -1.906 1.00 0.00 H new ATOM 0 HB3 PHE A 49 0.260 -4.225 -0.871 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -3.302 -3.018 -0.953 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -0.580 -6.066 0.229 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -5.182 -4.415 -0.223 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -2.459 -7.461 0.956 1.00 0.00 H new ATOM 0 HZ PHE A 49 -4.763 -6.642 0.734 1.00 0.00 H new ATOM 702 N CYS A 50 1.748 -1.724 0.826 1.00 0.00 N ATOM 703 CA CYS A 50 3.099 -1.255 0.811 1.00 0.00 C ATOM 704 C CYS A 50 4.018 -2.332 0.307 1.00 0.00 C ATOM 705 O CYS A 50 3.756 -3.522 0.491 1.00 0.00 O ATOM 706 CB CYS A 50 3.517 -0.785 2.193 1.00 0.00 C ATOM 707 SG CYS A 50 2.622 0.686 2.769 1.00 0.00 S ATOM 0 H CYS A 50 1.399 -1.939 1.760 1.00 0.00 H new ATOM 0 HA CYS A 50 3.166 -0.404 0.133 1.00 0.00 H new ATOM 0 HB2 CYS A 50 3.361 -1.596 2.905 1.00 0.00 H new ATOM 0 HB3 CYS A 50 4.585 -0.569 2.185 1.00 0.00 H new ATOM 712 N LYS A 51 5.074 -1.934 -0.331 1.00 0.00 N ATOM 713 CA LYS A 51 5.968 -2.867 -0.934 1.00 0.00 C ATOM 714 C LYS A 51 7.264 -2.916 -0.164 1.00 0.00 C ATOM 715 O LYS A 51 8.028 -1.954 -0.153 1.00 0.00 O ATOM 716 CB LYS A 51 6.187 -2.510 -2.412 1.00 0.00 C ATOM 717 CG LYS A 51 4.862 -2.289 -3.151 1.00 0.00 C ATOM 718 CD LYS A 51 4.974 -2.367 -4.661 1.00 0.00 C ATOM 719 CE LYS A 51 5.253 -3.788 -5.102 1.00 0.00 C ATOM 720 NZ LYS A 51 5.149 -3.950 -6.558 1.00 0.00 N ATOM 0 H LYS A 51 5.339 -0.956 -0.447 1.00 0.00 H new ATOM 0 HA LYS A 51 5.530 -3.865 -0.900 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.796 -1.608 -2.481 1.00 0.00 H new ATOM 0 HB3 LYS A 51 6.745 -3.309 -2.899 1.00 0.00 H new ATOM 0 HG2 LYS A 51 4.141 -3.033 -2.812 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.464 -1.312 -2.877 1.00 0.00 H new ATOM 0 HD2 LYS A 51 4.050 -2.013 -5.118 1.00 0.00 H new ATOM 0 HD3 LYS A 51 5.772 -1.710 -5.006 1.00 0.00 H new ATOM 0 HE2 LYS A 51 6.252 -4.077 -4.777 1.00 0.00 H new ATOM 0 HE3 LYS A 51 4.551 -4.463 -4.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 5.348 -4.939 -6.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.188 -3.700 -6.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 5.837 -3.327 -7.027 1.00 0.00 H new ATOM 734 N ARG A 52 7.482 -4.015 0.520 1.00 0.00 N ATOM 735 CA ARG A 52 8.687 -4.187 1.304 1.00 0.00 C ATOM 736 C ARG A 52 9.774 -4.763 0.452 1.00 0.00 C ATOM 737 O ARG A 52 9.493 -5.469 -0.517 1.00 0.00 O ATOM 738 CB ARG A 52 8.469 -5.080 2.536 1.00 0.00 C ATOM 739 CG ARG A 52 8.066 -6.508 2.226 1.00 0.00 C ATOM 740 CD ARG A 52 8.038 -7.371 3.477 1.00 0.00 C ATOM 741 NE ARG A 52 9.347 -7.396 4.161 1.00 0.00 N ATOM 742 CZ ARG A 52 10.135 -8.477 4.299 1.00 0.00 C ATOM 743 NH1 ARG A 52 9.779 -9.649 3.769 1.00 0.00 N ATOM 744 NH2 ARG A 52 11.280 -8.375 4.963 1.00 0.00 N ATOM 0 H ARG A 52 6.840 -4.807 0.551 1.00 0.00 H new ATOM 0 HA ARG A 52 8.976 -3.200 1.665 1.00 0.00 H new ATOM 0 HB2 ARG A 52 9.388 -5.096 3.122 1.00 0.00 H new ATOM 0 HB3 ARG A 52 7.700 -4.629 3.162 1.00 0.00 H new ATOM 0 HG2 ARG A 52 7.082 -6.514 1.758 1.00 0.00 H new ATOM 0 HG3 ARG A 52 8.764 -6.935 1.506 1.00 0.00 H new ATOM 0 HD2 ARG A 52 7.278 -6.993 4.161 1.00 0.00 H new ATOM 0 HD3 ARG A 52 7.749 -8.387 3.210 1.00 0.00 H new ATOM 0 HE ARG A 52 9.681 -6.520 4.562 1.00 0.00 H new ATOM 0 HH11 ARG A 52 8.902 -9.731 3.254 1.00 0.00 H new ATOM 0 HH12 ARG A 52 10.383 -10.463 3.879 1.00 0.00 H new ATOM 0 HH21 ARG A 52 11.558 -7.480 5.365 1.00 0.00 H new ATOM 0 HH22 ARG A 52 11.882 -9.192 5.071 1.00 0.00 H new ATOM 758 N GLN A 53 10.994 -4.482 0.814 1.00 0.00 N ATOM 759 CA GLN A 53 12.128 -4.964 0.091 1.00 0.00 C ATOM 760 C GLN A 53 12.364 -6.407 0.481 1.00 0.00 C ATOM 761 O GLN A 53 12.471 -6.718 1.668 1.00 0.00 O ATOM 762 CB GLN A 53 13.351 -4.133 0.437 1.00 0.00 C ATOM 763 CG GLN A 53 14.523 -4.384 -0.470 1.00 0.00 C ATOM 764 CD GLN A 53 15.743 -3.601 -0.073 1.00 0.00 C ATOM 765 OE1 GLN A 53 15.928 -2.467 -0.503 1.00 0.00 O ATOM 766 NE2 GLN A 53 16.599 -4.199 0.695 1.00 0.00 N ATOM 0 H GLN A 53 11.227 -3.908 1.625 1.00 0.00 H new ATOM 0 HA GLN A 53 11.947 -4.889 -0.981 1.00 0.00 H new ATOM 0 HB2 GLN A 53 13.087 -3.076 0.392 1.00 0.00 H new ATOM 0 HB3 GLN A 53 13.645 -4.345 1.465 1.00 0.00 H new ATOM 0 HG2 GLN A 53 14.761 -5.448 -0.463 1.00 0.00 H new ATOM 0 HG3 GLN A 53 14.248 -4.126 -1.492 1.00 0.00 H new ATOM 0 HE21 GLN A 53 16.409 -5.143 1.033 1.00 0.00 H new ATOM 0 HE22 GLN A 53 17.462 -3.726 0.962 1.00 0.00 H new ATOM 775 N CYS A 54 12.426 -7.271 -0.478 1.00 0.00 N ATOM 776 CA CYS A 54 12.624 -8.665 -0.209 1.00 0.00 C ATOM 777 C CYS A 54 13.828 -9.157 -0.986 1.00 0.00 C ATOM 778 O CYS A 54 13.689 -9.521 -2.169 1.00 0.00 O ATOM 779 CB CYS A 54 11.364 -9.469 -0.559 1.00 0.00 C ATOM 780 SG CYS A 54 9.866 -8.993 0.378 1.00 0.00 S ATOM 781 OXT CYS A 54 14.952 -9.140 -0.430 1.00 0.00 O ATOM 0 H CYS A 54 12.342 -7.037 -1.467 1.00 0.00 H new ATOM 0 HA CYS A 54 12.812 -8.807 0.855 1.00 0.00 H new ATOM 0 HB2 CYS A 54 11.161 -9.355 -1.624 1.00 0.00 H new ATOM 0 HB3 CYS A 54 11.564 -10.526 -0.384 1.00 0.00 H new