USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 410 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 41 CYS SG : rot 136:sc= -0.907 USER MOD Set 1.2: A 46 CYS SG : rot -129:sc= -1.61 USER MOD Set 1.3: A 59 HIS : no HE2:sc= -0.762 X(o=-3.3,f=-3.2) USER MOD Set 1.4: A 63 HIS : no HD1:sc= 0.0227 K(o=-3.3,f=-4.1) USER MOD Set 2.1: A 10 CYS SG : rot -130:sc= -1.59 USER MOD Set 2.2: A 15 CYS SG : rot -155:sc= -2.77 USER MOD Set 2.3: A 28 HIS :FLIP no HE2:sc= -1.57 F(o=-15,f=-13) USER MOD Set 2.4: A 32 GLN : amide:sc= -0.899 K(o=-13,f=-14!) USER MOD Set 2.5: A 33 HIS : +bothHN:sc= -5.77! C(o=-13!,f=-17!) USER MOD Single : A 8 MET CE :methyl 146:sc= -2.68! (180deg=-3.04!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.746 K(o=-0.75,f=-4.2!) USER MOD Single : A 23 GLN :FLIP amide:sc= 0 F(o=-0.59,f=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.119 K(o=-0.12,f=-1.4!) USER MOD Single : A 27 HIS : no HD1:sc= -0.317 K(o=-0.32,f=-1.3) USER MOD Single : A 29 LYS NZ :NH3+ -157:sc= -0.412 (180deg=-1.92!) USER MOD Single : A 30 LYS NZ :NH3+ -162:sc= -0.0137 (180deg=-0.184) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 180:sc= -0.0197 USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 53 LYS NZ :NH3+ -162:sc= -0.0157 (180deg=-0.51) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 HIS : no HE2:sc= 0.799 K(o=0.8,f=-2.7!) USER MOD Single : A 57 LYS NZ :NH3+ 162:sc= -0.0369 (180deg=-0.234) USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0967) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -26.724 -3.185 -7.922 1.00 0.00 N ATOM 60 CA GLY A 7 -25.450 -2.671 -7.455 1.00 0.00 C ATOM 61 C GLY A 7 -25.103 -1.332 -8.074 1.00 0.00 C ATOM 62 O GLY A 7 -25.555 -1.014 -9.174 1.00 0.00 O ATOM 0 HA2 GLY A 7 -25.478 -2.570 -6.370 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -24.664 -3.390 -7.688 1.00 0.00 H new ATOM 66 N MET A 8 -24.301 -0.544 -7.366 1.00 0.00 N ATOM 67 CA MET A 8 -23.895 0.769 -7.854 1.00 0.00 C ATOM 68 C MET A 8 -22.375 0.880 -7.914 1.00 0.00 C ATOM 69 O MET A 8 -21.696 1.000 -6.894 1.00 0.00 O ATOM 70 CB MET A 8 -24.463 1.869 -6.955 1.00 0.00 C ATOM 71 CG MET A 8 -25.866 2.307 -7.342 1.00 0.00 C ATOM 72 SD MET A 8 -26.190 4.035 -6.942 1.00 0.00 S ATOM 73 CE MET A 8 -26.147 3.982 -5.153 1.00 0.00 C ATOM 0 H MET A 8 -23.919 -0.791 -6.453 1.00 0.00 H new ATOM 0 HA MET A 8 -24.291 0.893 -8.862 1.00 0.00 H new ATOM 0 HB2 MET A 8 -24.473 1.515 -5.924 1.00 0.00 H new ATOM 0 HB3 MET A 8 -23.799 2.733 -6.989 1.00 0.00 H new ATOM 0 HG2 MET A 8 -26.008 2.153 -8.412 1.00 0.00 H new ATOM 0 HG3 MET A 8 -26.593 1.677 -6.830 1.00 0.00 H new ATOM 0 HE1 MET A 8 -25.734 4.916 -4.771 1.00 0.00 H new ATOM 0 HE2 MET A 8 -27.158 3.849 -4.769 1.00 0.00 H new ATOM 0 HE3 MET A 8 -25.523 3.150 -4.829 1.00 0.00 H new ATOM 83 N PRO A 9 -21.825 0.840 -9.137 1.00 0.00 N ATOM 84 CA PRO A 9 -20.380 0.934 -9.360 1.00 0.00 C ATOM 85 C PRO A 9 -19.836 2.326 -9.055 1.00 0.00 C ATOM 86 O PRO A 9 -20.526 3.328 -9.245 1.00 0.00 O ATOM 87 CB PRO A 9 -20.228 0.615 -10.849 1.00 0.00 C ATOM 88 CG PRO A 9 -21.540 0.985 -11.451 1.00 0.00 C ATOM 89 CD PRO A 9 -22.574 0.699 -10.398 1.00 0.00 C ATOM 0 HA PRO A 9 -19.823 0.262 -8.708 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -19.413 1.185 -11.295 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -20.003 -0.440 -11.007 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -21.555 2.037 -11.737 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -21.732 0.406 -12.354 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -23.407 1.400 -10.451 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -22.993 -0.301 -10.507 1.00 0.00 H new ATOM 97 N CYS A 10 -18.596 2.381 -8.582 1.00 0.00 N ATOM 98 CA CYS A 10 -17.959 3.650 -8.250 1.00 0.00 C ATOM 99 C CYS A 10 -17.767 4.505 -9.500 1.00 0.00 C ATOM 100 O CYS A 10 -17.839 4.006 -10.623 1.00 0.00 O ATOM 101 CB CYS A 10 -16.608 3.406 -7.574 1.00 0.00 C ATOM 102 SG CYS A 10 -15.807 4.916 -6.946 1.00 0.00 S ATOM 0 H CYS A 10 -18.012 1.561 -8.420 1.00 0.00 H new ATOM 0 HA CYS A 10 -18.611 4.186 -7.560 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -16.748 2.711 -6.746 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -15.940 2.922 -8.286 1.00 0.00 H new ATOM 0 HG CYS A 10 -14.575 4.958 -7.360 1.00 0.00 H new ATOM 107 N ASP A 11 -17.523 5.795 -9.295 1.00 0.00 N ATOM 108 CA ASP A 11 -17.320 6.719 -10.404 1.00 0.00 C ATOM 109 C ASP A 11 -15.972 6.474 -11.076 1.00 0.00 C ATOM 110 O ASP A 11 -15.895 6.310 -12.294 1.00 0.00 O ATOM 111 CB ASP A 11 -17.403 8.165 -9.912 1.00 0.00 C ATOM 112 CG ASP A 11 -18.818 8.707 -9.942 1.00 0.00 C ATOM 113 OD1 ASP A 11 -19.648 8.157 -10.696 1.00 0.00 O ATOM 114 OD2 ASP A 11 -19.096 9.680 -9.211 1.00 0.00 O ATOM 0 H ASP A 11 -17.461 6.224 -8.372 1.00 0.00 H new ATOM 0 HA ASP A 11 -18.108 6.547 -11.137 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -17.017 8.222 -8.894 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -16.763 8.794 -10.531 1.00 0.00 H new ATOM 119 N PHE A 12 -14.913 6.452 -10.275 1.00 0.00 N ATOM 120 CA PHE A 12 -13.568 6.228 -10.792 1.00 0.00 C ATOM 121 C PHE A 12 -13.508 4.947 -11.619 1.00 0.00 C ATOM 122 O PHE A 12 -14.034 3.904 -11.232 1.00 0.00 O ATOM 123 CB PHE A 12 -12.562 6.153 -9.641 1.00 0.00 C ATOM 124 CG PHE A 12 -11.914 7.470 -9.324 1.00 0.00 C ATOM 125 CD1 PHE A 12 -10.888 7.961 -10.116 1.00 0.00 C ATOM 126 CD2 PHE A 12 -12.330 8.217 -8.234 1.00 0.00 C ATOM 127 CE1 PHE A 12 -10.290 9.172 -9.825 1.00 0.00 C ATOM 128 CE2 PHE A 12 -11.736 9.430 -7.939 1.00 0.00 C ATOM 129 CZ PHE A 12 -10.715 9.908 -8.736 1.00 0.00 C ATOM 0 H PHE A 12 -14.960 6.587 -9.265 1.00 0.00 H new ATOM 0 HA PHE A 12 -13.310 7.068 -11.437 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -13.069 5.783 -8.750 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -11.788 5.428 -9.892 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -10.552 7.391 -10.970 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -13.128 7.847 -7.607 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -9.490 9.543 -10.449 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -12.070 10.003 -7.087 1.00 0.00 H new ATOM 0 HZ PHE A 12 -10.249 10.856 -8.508 1.00 0.00 H new ATOM 139 N PRO A 13 -12.853 5.028 -12.787 1.00 0.00 N ATOM 140 CA PRO A 13 -12.709 3.885 -13.694 1.00 0.00 C ATOM 141 C PRO A 13 -11.780 2.814 -13.134 1.00 0.00 C ATOM 142 O PRO A 13 -12.135 1.638 -13.077 1.00 0.00 O ATOM 143 CB PRO A 13 -12.108 4.508 -14.956 1.00 0.00 C ATOM 144 CG PRO A 13 -11.402 5.728 -14.477 1.00 0.00 C ATOM 145 CD PRO A 13 -12.202 6.240 -13.311 1.00 0.00 C ATOM 0 HA PRO A 13 -13.658 3.377 -13.863 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -11.420 3.820 -15.448 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -12.882 4.758 -15.681 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.380 5.495 -14.177 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -11.339 6.477 -15.266 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -11.565 6.710 -12.562 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -12.933 6.987 -13.622 1.00 0.00 H new ATOM 153 N GLY A 14 -10.586 3.230 -12.720 1.00 0.00 N ATOM 154 CA GLY A 14 -9.624 2.293 -12.170 1.00 0.00 C ATOM 155 C GLY A 14 -10.109 1.652 -10.884 1.00 0.00 C ATOM 156 O GLY A 14 -9.893 0.462 -10.655 1.00 0.00 O ATOM 0 H GLY A 14 -10.269 4.199 -12.756 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.418 1.515 -12.905 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.683 2.811 -11.982 1.00 0.00 H new ATOM 160 N CYS A 15 -10.766 2.442 -10.042 1.00 0.00 N ATOM 161 CA CYS A 15 -11.282 1.946 -8.772 1.00 0.00 C ATOM 162 C CYS A 15 -11.977 0.600 -8.955 1.00 0.00 C ATOM 163 O CYS A 15 -11.727 -0.346 -8.210 1.00 0.00 O ATOM 164 CB CYS A 15 -12.256 2.957 -8.163 1.00 0.00 C ATOM 165 SG CYS A 15 -13.029 2.402 -6.610 1.00 0.00 S ATOM 0 H CYS A 15 -10.954 3.429 -10.216 1.00 0.00 H new ATOM 0 HA CYS A 15 -10.439 1.810 -8.094 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -11.725 3.891 -7.979 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -13.039 3.174 -8.889 1.00 0.00 H new ATOM 0 HG CYS A 15 -14.165 3.013 -6.448 1.00 0.00 H new ATOM 170 N GLY A 16 -12.851 0.523 -9.954 1.00 0.00 N ATOM 171 CA GLY A 16 -13.569 -0.710 -10.218 1.00 0.00 C ATOM 172 C GLY A 16 -14.137 -1.332 -8.958 1.00 0.00 C ATOM 173 O GLY A 16 -13.848 -2.486 -8.642 1.00 0.00 O ATOM 0 H GLY A 16 -13.074 1.293 -10.585 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -14.380 -0.512 -10.919 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -12.898 -1.421 -10.700 1.00 0.00 H new ATOM 177 N ARG A 17 -14.946 -0.564 -8.234 1.00 0.00 N ATOM 178 CA ARG A 17 -15.554 -1.046 -7.000 1.00 0.00 C ATOM 179 C ARG A 17 -17.076 -0.970 -7.077 1.00 0.00 C ATOM 180 O ARG A 17 -17.636 0.042 -7.497 1.00 0.00 O ATOM 181 CB ARG A 17 -15.052 -0.229 -5.807 1.00 0.00 C ATOM 182 CG ARG A 17 -13.677 -0.649 -5.317 1.00 0.00 C ATOM 183 CD ARG A 17 -13.527 -0.425 -3.820 1.00 0.00 C ATOM 184 NE ARG A 17 -12.172 -0.713 -3.356 1.00 0.00 N ATOM 185 CZ ARG A 17 -11.876 -1.023 -2.099 1.00 0.00 C ATOM 186 NH1 ARG A 17 -12.834 -1.085 -1.185 1.00 0.00 N ATOM 187 NH2 ARG A 17 -10.619 -1.273 -1.754 1.00 0.00 N ATOM 0 H ARG A 17 -15.195 0.394 -8.481 1.00 0.00 H new ATOM 0 HA ARG A 17 -15.266 -2.089 -6.866 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -15.023 0.824 -6.085 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -15.765 -0.323 -4.988 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -13.514 -1.702 -5.547 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -12.912 -0.084 -5.849 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -13.780 0.608 -3.581 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -14.235 -1.058 -3.286 1.00 0.00 H new ATOM 0 HE ARG A 17 -11.412 -0.674 -4.035 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -13.801 -0.894 -1.446 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -12.604 -1.323 -0.220 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.879 -1.227 -2.455 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.393 -1.511 -0.788 1.00 0.00 H new ATOM 201 N ILE A 18 -17.738 -2.048 -6.670 1.00 0.00 N ATOM 202 CA ILE A 18 -19.194 -2.103 -6.694 1.00 0.00 C ATOM 203 C ILE A 18 -19.754 -2.430 -5.313 1.00 0.00 C ATOM 204 O ILE A 18 -19.221 -3.281 -4.601 1.00 0.00 O ATOM 205 CB ILE A 18 -19.702 -3.151 -7.702 1.00 0.00 C ATOM 206 CG1 ILE A 18 -19.216 -2.811 -9.112 1.00 0.00 C ATOM 207 CG2 ILE A 18 -21.221 -3.231 -7.664 1.00 0.00 C ATOM 208 CD1 ILE A 18 -19.479 -3.906 -10.122 1.00 0.00 C ATOM 0 H ILE A 18 -17.289 -2.894 -6.320 1.00 0.00 H new ATOM 0 HA ILE A 18 -19.542 -1.117 -7.001 1.00 0.00 H new ATOM 0 HB ILE A 18 -19.300 -4.125 -7.424 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -19.705 -1.895 -9.445 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -18.146 -2.607 -9.079 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -21.564 -3.976 -8.382 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -21.545 -3.515 -6.663 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -21.643 -2.259 -7.920 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -19.108 -3.596 -11.099 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -18.968 -4.817 -9.812 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -20.551 -4.094 -10.184 1.00 0.00 H new ATOM 220 N PHE A 19 -20.833 -1.748 -4.942 1.00 0.00 N ATOM 221 CA PHE A 19 -21.467 -1.966 -3.647 1.00 0.00 C ATOM 222 C PHE A 19 -22.983 -2.057 -3.792 1.00 0.00 C ATOM 223 O PHE A 19 -23.638 -1.096 -4.195 1.00 0.00 O ATOM 224 CB PHE A 19 -21.103 -0.836 -2.681 1.00 0.00 C ATOM 225 CG PHE A 19 -19.659 -0.427 -2.755 1.00 0.00 C ATOM 226 CD1 PHE A 19 -19.133 0.099 -3.924 1.00 0.00 C ATOM 227 CD2 PHE A 19 -18.829 -0.566 -1.654 1.00 0.00 C ATOM 228 CE1 PHE A 19 -17.806 0.476 -3.994 1.00 0.00 C ATOM 229 CE2 PHE A 19 -17.500 -0.191 -1.719 1.00 0.00 C ATOM 230 CZ PHE A 19 -16.988 0.332 -2.890 1.00 0.00 C ATOM 0 H PHE A 19 -21.286 -1.040 -5.520 1.00 0.00 H new ATOM 0 HA PHE A 19 -21.101 -2.911 -3.245 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -21.729 0.030 -2.895 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -21.332 -1.151 -1.663 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -19.768 0.216 -4.790 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -19.225 -0.972 -0.735 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -17.408 0.883 -4.912 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -16.863 -0.307 -0.855 1.00 0.00 H new ATOM 0 HZ PHE A 19 -15.951 0.628 -2.943 1.00 0.00 H new ATOM 240 N SER A 20 -23.534 -3.221 -3.460 1.00 0.00 N ATOM 241 CA SER A 20 -24.972 -3.441 -3.557 1.00 0.00 C ATOM 242 C SER A 20 -25.740 -2.327 -2.852 1.00 0.00 C ATOM 243 O SER A 20 -26.736 -1.822 -3.369 1.00 0.00 O ATOM 244 CB SER A 20 -25.344 -4.795 -2.951 1.00 0.00 C ATOM 245 OG SER A 20 -25.284 -5.823 -3.925 1.00 0.00 O ATOM 0 H SER A 20 -23.006 -4.026 -3.122 1.00 0.00 H new ATOM 0 HA SER A 20 -25.245 -3.436 -4.612 1.00 0.00 H new ATOM 0 HB2 SER A 20 -24.666 -5.028 -2.130 1.00 0.00 H new ATOM 0 HB3 SER A 20 -26.349 -4.745 -2.531 1.00 0.00 H new ATOM 0 HG SER A 20 -25.524 -6.679 -3.513 1.00 0.00 H new ATOM 251 N ASN A 21 -25.270 -1.951 -1.667 1.00 0.00 N ATOM 252 CA ASN A 21 -25.913 -0.897 -0.890 1.00 0.00 C ATOM 253 C ASN A 21 -25.530 0.481 -1.420 1.00 0.00 C ATOM 254 O ASN A 21 -24.471 0.653 -2.023 1.00 0.00 O ATOM 255 CB ASN A 21 -25.524 -1.015 0.586 1.00 0.00 C ATOM 256 CG ASN A 21 -26.406 -0.170 1.485 1.00 0.00 C ATOM 257 OD1 ASN A 21 -26.075 0.972 1.803 1.00 0.00 O ATOM 258 ND2 ASN A 21 -27.537 -0.731 1.899 1.00 0.00 N ATOM 0 H ASN A 21 -24.447 -2.360 -1.224 1.00 0.00 H new ATOM 0 HA ASN A 21 -26.992 -1.015 -0.986 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -25.590 -2.059 0.894 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -24.485 -0.710 0.711 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -28.172 -0.212 2.506 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -27.771 -1.681 1.610 1.00 0.00 H new ATOM 265 N ARG A 22 -26.398 1.460 -1.189 1.00 0.00 N ATOM 266 CA ARG A 22 -26.152 2.823 -1.644 1.00 0.00 C ATOM 267 C ARG A 22 -25.262 3.573 -0.657 1.00 0.00 C ATOM 268 O ARG A 22 -24.261 4.176 -1.044 1.00 0.00 O ATOM 269 CB ARG A 22 -27.474 3.570 -1.824 1.00 0.00 C ATOM 270 CG ARG A 22 -27.306 4.991 -2.338 1.00 0.00 C ATOM 271 CD ARG A 22 -27.174 5.985 -1.196 1.00 0.00 C ATOM 272 NE ARG A 22 -27.045 7.358 -1.677 1.00 0.00 N ATOM 273 CZ ARG A 22 -27.390 8.423 -0.962 1.00 0.00 C ATOM 274 NH1 ARG A 22 -27.882 8.274 0.260 1.00 0.00 N ATOM 275 NH2 ARG A 22 -27.243 9.640 -1.469 1.00 0.00 N ATOM 0 H ARG A 22 -27.278 1.335 -0.689 1.00 0.00 H new ATOM 0 HA ARG A 22 -25.638 2.772 -2.604 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -28.104 3.014 -2.518 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -27.999 3.598 -0.869 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -26.423 5.047 -2.974 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -28.162 5.259 -2.957 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -28.046 5.909 -0.547 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -26.304 5.729 -0.592 1.00 0.00 H new ATOM 0 HE ARG A 22 -26.669 7.507 -2.613 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -27.996 7.340 0.653 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -28.146 9.094 0.807 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -26.865 9.759 -2.409 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -27.508 10.457 -0.919 1.00 0.00 H new ATOM 289 N GLN A 23 -25.634 3.530 0.618 1.00 0.00 N ATOM 290 CA GLN A 23 -24.870 4.206 1.660 1.00 0.00 C ATOM 291 C GLN A 23 -23.383 3.895 1.533 1.00 0.00 C ATOM 292 O GLN A 23 -22.554 4.801 1.438 1.00 0.00 O ATOM 293 CB GLN A 23 -25.374 3.790 3.043 1.00 0.00 C ATOM 294 CG GLN A 23 -26.797 4.240 3.332 1.00 0.00 C ATOM 295 CD GLN A 23 -26.879 5.701 3.728 1.00 0.00 C ATOM 296 OE1 GLN A 23 -27.181 6.560 2.762 1.00 0.00 O flip ATOM 297 NE2 GLN A 23 -26.673 6.053 4.890 1.00 0.00 N flip ATOM 0 H GLN A 23 -26.460 3.034 0.954 1.00 0.00 H new ATOM 0 HA GLN A 23 -25.009 5.280 1.539 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -25.320 2.705 3.129 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -24.710 4.203 3.802 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -27.413 4.072 2.449 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -27.212 3.627 4.132 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -26.444 5.358 5.600 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -26.732 7.040 5.142 1.00 0.00 H new ATOM 306 N TYR A 24 -23.051 2.609 1.532 1.00 0.00 N ATOM 307 CA TYR A 24 -21.662 2.178 1.420 1.00 0.00 C ATOM 308 C TYR A 24 -21.015 2.746 0.161 1.00 0.00 C ATOM 309 O TYR A 24 -19.910 3.288 0.206 1.00 0.00 O ATOM 310 CB TYR A 24 -21.580 0.650 1.404 1.00 0.00 C ATOM 311 CG TYR A 24 -21.572 0.030 2.782 1.00 0.00 C ATOM 312 CD1 TYR A 24 -20.387 -0.108 3.496 1.00 0.00 C ATOM 313 CD2 TYR A 24 -22.747 -0.420 3.370 1.00 0.00 C ATOM 314 CE1 TYR A 24 -20.375 -0.675 4.756 1.00 0.00 C ATOM 315 CE2 TYR A 24 -22.744 -0.987 4.630 1.00 0.00 C ATOM 316 CZ TYR A 24 -21.555 -1.113 5.319 1.00 0.00 C ATOM 317 OH TYR A 24 -21.548 -1.679 6.573 1.00 0.00 O ATOM 0 H TYR A 24 -23.724 1.847 1.607 1.00 0.00 H new ATOM 0 HA TYR A 24 -21.120 2.556 2.287 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -22.426 0.255 0.842 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -20.677 0.349 0.874 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -19.461 0.234 3.059 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -23.679 -0.325 2.833 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -19.446 -0.775 5.297 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -23.667 -1.330 5.073 1.00 0.00 H new ATOM 0 HH TYR A 24 -22.461 -1.933 6.823 1.00 0.00 H new ATOM 327 N LEU A 25 -21.713 2.620 -0.963 1.00 0.00 N ATOM 328 CA LEU A 25 -21.208 3.122 -2.237 1.00 0.00 C ATOM 329 C LEU A 25 -20.855 4.602 -2.137 1.00 0.00 C ATOM 330 O LEU A 25 -19.688 4.980 -2.233 1.00 0.00 O ATOM 331 CB LEU A 25 -22.247 2.906 -3.339 1.00 0.00 C ATOM 332 CG LEU A 25 -21.901 3.490 -4.710 1.00 0.00 C ATOM 333 CD1 LEU A 25 -22.142 4.992 -4.726 1.00 0.00 C ATOM 334 CD2 LEU A 25 -20.458 3.175 -5.075 1.00 0.00 C ATOM 0 H LEU A 25 -22.629 2.175 -1.018 1.00 0.00 H new ATOM 0 HA LEU A 25 -20.303 2.568 -2.486 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -22.409 1.834 -3.453 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -23.192 3.338 -3.010 1.00 0.00 H new ATOM 0 HG LEU A 25 -22.551 3.031 -5.455 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -21.891 5.390 -5.709 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -23.191 5.195 -4.510 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -21.517 5.469 -3.971 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -20.229 3.598 -6.053 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -19.791 3.606 -4.328 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -20.318 2.094 -5.105 1.00 0.00 H new ATOM 346 N ASN A 26 -21.872 5.436 -1.943 1.00 0.00 N ATOM 347 CA ASN A 26 -21.668 6.876 -1.829 1.00 0.00 C ATOM 348 C ASN A 26 -20.606 7.194 -0.781 1.00 0.00 C ATOM 349 O ASN A 26 -19.622 7.877 -1.067 1.00 0.00 O ATOM 350 CB ASN A 26 -22.982 7.570 -1.466 1.00 0.00 C ATOM 351 CG ASN A 26 -23.040 8.999 -1.970 1.00 0.00 C ATOM 352 OD1 ASN A 26 -22.477 9.323 -3.016 1.00 0.00 O ATOM 353 ND2 ASN A 26 -23.724 9.862 -1.227 1.00 0.00 N ATOM 0 H ASN A 26 -22.845 5.140 -1.862 1.00 0.00 H new ATOM 0 HA ASN A 26 -21.323 7.247 -2.794 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -23.815 7.006 -1.885 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -23.106 7.564 -0.383 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -23.798 10.837 -1.516 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -24.175 9.549 -0.367 1.00 0.00 H new ATOM 360 N HIS A 27 -20.811 6.693 0.433 1.00 0.00 N ATOM 361 CA HIS A 27 -19.870 6.923 1.523 1.00 0.00 C ATOM 362 C HIS A 27 -18.433 6.718 1.053 1.00 0.00 C ATOM 363 O HIS A 27 -17.530 7.459 1.442 1.00 0.00 O ATOM 364 CB HIS A 27 -20.174 5.986 2.693 1.00 0.00 C ATOM 365 CG HIS A 27 -19.467 6.360 3.959 1.00 0.00 C ATOM 366 ND1 HIS A 27 -18.537 5.546 4.570 1.00 0.00 N ATOM 367 CD2 HIS A 27 -19.557 7.470 4.729 1.00 0.00 C ATOM 368 CE1 HIS A 27 -18.086 6.138 5.662 1.00 0.00 C ATOM 369 NE2 HIS A 27 -18.689 7.307 5.781 1.00 0.00 N ATOM 0 H HIS A 27 -21.620 6.126 0.686 1.00 0.00 H new ATOM 0 HA HIS A 27 -19.982 7.955 1.855 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -21.249 5.982 2.874 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -19.893 4.970 2.416 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -20.193 8.324 4.550 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -17.350 5.735 6.341 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -18.535 7.980 6.532 1.00 0.00 H new ATOM 377 N HIS A 28 -18.228 5.707 0.215 1.00 0.00 N ATOM 378 CA HIS A 28 -16.900 5.405 -0.309 1.00 0.00 C ATOM 379 C HIS A 28 -16.416 6.515 -1.236 1.00 0.00 C ATOM 380 O HIS A 28 -15.309 7.030 -1.081 1.00 0.00 O ATOM 381 CB HIS A 28 -16.915 4.070 -1.055 1.00 0.00 C ATOM 382 CG HIS A 28 -15.766 3.900 -2.000 1.00 0.00 C ATOM 383 ND1 HIS A 28 -15.681 4.098 -3.337 1.00 0.00 N flip ATOM 384 CD2 HIS A 28 -14.517 3.476 -1.598 1.00 0.00 C flip ATOM 385 CE1 HIS A 28 -14.396 3.794 -3.713 1.00 0.00 C flip ATOM 386 NE2 HIS A 28 -13.714 3.422 -2.645 1.00 0.00 N flip ATOM 0 H HIS A 28 -18.964 5.083 -0.116 1.00 0.00 H new ATOM 0 HA HIS A 28 -16.211 5.334 0.533 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -16.901 3.257 -0.329 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -17.848 3.984 -1.611 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -16.432 4.414 -3.951 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -14.239 3.227 -0.585 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -14.006 3.850 -4.719 1.00 0.00 H new ATOM 394 N LYS A 29 -17.253 6.879 -2.202 1.00 0.00 N ATOM 395 CA LYS A 29 -16.912 7.929 -3.155 1.00 0.00 C ATOM 396 C LYS A 29 -16.834 9.287 -2.464 1.00 0.00 C ATOM 397 O LYS A 29 -16.446 10.284 -3.074 1.00 0.00 O ATOM 398 CB LYS A 29 -17.944 7.977 -4.283 1.00 0.00 C ATOM 399 CG LYS A 29 -18.126 6.649 -4.998 1.00 0.00 C ATOM 400 CD LYS A 29 -19.569 6.437 -5.423 1.00 0.00 C ATOM 401 CE LYS A 29 -19.809 6.924 -6.844 1.00 0.00 C ATOM 402 NZ LYS A 29 -19.411 8.348 -7.017 1.00 0.00 N ATOM 0 H LYS A 29 -18.173 6.462 -2.346 1.00 0.00 H new ATOM 0 HA LYS A 29 -15.933 7.699 -3.576 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -18.903 8.294 -3.873 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -17.642 8.732 -5.009 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -17.479 6.615 -5.875 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -17.816 5.836 -4.342 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -19.818 5.378 -5.353 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -20.232 6.966 -4.739 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -19.246 6.303 -7.541 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -20.864 6.809 -7.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -19.922 8.755 -7.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -19.645 8.881 -6.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -18.387 8.404 -7.191 1.00 0.00 H new ATOM 416 N LYS A 30 -17.205 9.319 -1.189 1.00 0.00 N ATOM 417 CA LYS A 30 -17.175 10.553 -0.414 1.00 0.00 C ATOM 418 C LYS A 30 -15.904 10.638 0.426 1.00 0.00 C ATOM 419 O LYS A 30 -15.213 11.656 0.422 1.00 0.00 O ATOM 420 CB LYS A 30 -18.405 10.640 0.493 1.00 0.00 C ATOM 421 CG LYS A 30 -18.797 12.064 0.851 1.00 0.00 C ATOM 422 CD LYS A 30 -17.926 12.618 1.966 1.00 0.00 C ATOM 423 CE LYS A 30 -18.508 12.304 3.336 1.00 0.00 C ATOM 424 NZ LYS A 30 -19.725 13.113 3.620 1.00 0.00 N ATOM 0 H LYS A 30 -17.530 8.503 -0.670 1.00 0.00 H new ATOM 0 HA LYS A 30 -17.185 11.391 -1.111 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -19.246 10.154 -0.002 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -18.210 10.084 1.410 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -18.709 12.699 -0.030 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -19.842 12.088 1.158 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -16.924 12.196 1.890 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -17.827 13.697 1.850 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -18.756 11.244 3.391 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -17.757 12.496 4.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -19.915 13.108 4.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -19.574 14.091 3.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -20.538 12.706 3.115 1.00 0.00 H new ATOM 438 N TYR A 31 -15.603 9.561 1.144 1.00 0.00 N ATOM 439 CA TYR A 31 -14.416 9.515 1.989 1.00 0.00 C ATOM 440 C TYR A 31 -13.167 9.230 1.160 1.00 0.00 C ATOM 441 O TYR A 31 -12.272 10.068 1.060 1.00 0.00 O ATOM 442 CB TYR A 31 -14.577 8.447 3.072 1.00 0.00 C ATOM 443 CG TYR A 31 -15.282 8.945 4.314 1.00 0.00 C ATOM 444 CD1 TYR A 31 -16.525 9.560 4.231 1.00 0.00 C ATOM 445 CD2 TYR A 31 -14.706 8.799 5.570 1.00 0.00 C ATOM 446 CE1 TYR A 31 -17.172 10.017 5.363 1.00 0.00 C ATOM 447 CE2 TYR A 31 -15.346 9.251 6.707 1.00 0.00 C ATOM 448 CZ TYR A 31 -16.579 9.860 6.598 1.00 0.00 C ATOM 449 OH TYR A 31 -17.221 10.313 7.728 1.00 0.00 O ATOM 0 H TYR A 31 -16.164 8.709 1.157 1.00 0.00 H new ATOM 0 HA TYR A 31 -14.301 10.490 2.463 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -15.135 7.606 2.661 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -13.592 8.072 3.349 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -16.993 9.683 3.266 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -13.740 8.323 5.659 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -18.137 10.495 5.281 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -14.884 9.129 7.676 1.00 0.00 H new ATOM 0 HH TYR A 31 -16.669 10.124 8.516 1.00 0.00 H new ATOM 459 N GLN A 32 -13.117 8.041 0.568 1.00 0.00 N ATOM 460 CA GLN A 32 -11.978 7.644 -0.252 1.00 0.00 C ATOM 461 C GLN A 32 -11.710 8.674 -1.344 1.00 0.00 C ATOM 462 O GLN A 32 -10.663 9.323 -1.357 1.00 0.00 O ATOM 463 CB GLN A 32 -12.228 6.272 -0.879 1.00 0.00 C ATOM 464 CG GLN A 32 -11.786 5.112 -0.001 1.00 0.00 C ATOM 465 CD GLN A 32 -11.365 3.898 -0.806 1.00 0.00 C ATOM 466 OE1 GLN A 32 -10.817 4.025 -1.902 1.00 0.00 O ATOM 467 NE2 GLN A 32 -11.618 2.712 -0.266 1.00 0.00 N ATOM 0 H GLN A 32 -13.851 7.336 0.641 1.00 0.00 H new ATOM 0 HA GLN A 32 -11.100 7.586 0.392 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -13.291 6.169 -1.095 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -11.702 6.216 -1.832 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -10.955 5.433 0.627 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -12.602 4.835 0.667 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -12.074 2.653 0.645 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -11.356 1.860 -0.762 1.00 0.00 H new ATOM 476 N HIS A 33 -12.661 8.819 -2.261 1.00 0.00 N ATOM 477 CA HIS A 33 -12.527 9.771 -3.358 1.00 0.00 C ATOM 478 C HIS A 33 -13.016 11.155 -2.940 1.00 0.00 C ATOM 479 O HIS A 33 -14.219 11.391 -2.830 1.00 0.00 O ATOM 480 CB HIS A 33 -13.312 9.288 -4.579 1.00 0.00 C ATOM 481 CG HIS A 33 -12.882 7.941 -5.072 1.00 0.00 C ATOM 482 ND1 HIS A 33 -11.636 7.699 -5.611 1.00 0.00 N ATOM 483 CD2 HIS A 33 -13.540 6.759 -5.105 1.00 0.00 C ATOM 484 CE1 HIS A 33 -11.547 6.427 -5.955 1.00 0.00 C ATOM 485 NE2 HIS A 33 -12.689 5.834 -5.658 1.00 0.00 N ATOM 0 H HIS A 33 -13.533 8.290 -2.266 1.00 0.00 H new ATOM 0 HA HIS A 33 -11.471 9.841 -3.618 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -14.372 9.253 -4.329 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -13.199 10.014 -5.384 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -10.898 8.394 -5.726 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -14.547 6.577 -4.760 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -10.687 5.952 -6.403 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -12.904 4.849 -5.814 1.00 0.00 H new ATOM 579 N PHE A 39 -4.446 9.761 2.721 1.00 0.00 N ATOM 580 CA PHE A 39 -4.177 8.688 1.772 1.00 0.00 C ATOM 581 C PHE A 39 -3.332 7.592 2.414 1.00 0.00 C ATOM 582 O PHE A 39 -2.376 7.874 3.137 1.00 0.00 O ATOM 583 CB PHE A 39 -3.463 9.239 0.535 1.00 0.00 C ATOM 584 CG PHE A 39 -4.252 10.288 -0.194 1.00 0.00 C ATOM 585 CD1 PHE A 39 -5.134 9.934 -1.202 1.00 0.00 C ATOM 586 CD2 PHE A 39 -4.111 11.629 0.127 1.00 0.00 C ATOM 587 CE1 PHE A 39 -5.862 10.898 -1.876 1.00 0.00 C ATOM 588 CE2 PHE A 39 -4.836 12.596 -0.542 1.00 0.00 C ATOM 589 CZ PHE A 39 -5.712 12.230 -1.546 1.00 0.00 C ATOM 0 HA PHE A 39 -5.132 8.257 1.471 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -2.504 9.661 0.836 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -3.249 8.417 -0.148 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -5.255 8.893 -1.465 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -3.426 11.921 0.909 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -6.547 10.609 -2.659 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -4.718 13.637 -0.281 1.00 0.00 H new ATOM 0 HZ PHE A 39 -6.278 12.985 -2.072 1.00 0.00 H new ATOM 599 N SER A 40 -3.692 6.341 2.146 1.00 0.00 N ATOM 600 CA SER A 40 -2.971 5.202 2.701 1.00 0.00 C ATOM 601 C SER A 40 -2.654 4.178 1.615 1.00 0.00 C ATOM 602 O SER A 40 -3.365 4.076 0.615 1.00 0.00 O ATOM 603 CB SER A 40 -3.791 4.545 3.813 1.00 0.00 C ATOM 604 OG SER A 40 -4.938 3.899 3.288 1.00 0.00 O ATOM 0 H SER A 40 -4.479 6.091 1.548 1.00 0.00 H new ATOM 0 HA SER A 40 -2.032 5.566 3.118 1.00 0.00 H new ATOM 0 HB2 SER A 40 -3.174 3.821 4.345 1.00 0.00 H new ATOM 0 HB3 SER A 40 -4.095 5.299 4.539 1.00 0.00 H new ATOM 0 HG SER A 40 -5.444 3.486 4.019 1.00 0.00 H new ATOM 610 N CYS A 41 -1.580 3.422 1.819 1.00 0.00 N ATOM 611 CA CYS A 41 -1.166 2.406 0.859 1.00 0.00 C ATOM 612 C CYS A 41 -1.977 1.126 1.038 1.00 0.00 C ATOM 613 O CYS A 41 -2.184 0.643 2.151 1.00 0.00 O ATOM 614 CB CYS A 41 0.326 2.104 1.016 1.00 0.00 C ATOM 615 SG CYS A 41 1.134 1.536 -0.514 1.00 0.00 S ATOM 0 H CYS A 41 -0.981 3.494 2.641 1.00 0.00 H new ATOM 0 HA CYS A 41 -1.348 2.793 -0.144 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.832 3.002 1.370 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.453 1.342 1.785 1.00 0.00 H new ATOM 0 HG CYS A 41 2.272 2.147 -0.656 1.00 0.00 H new ATOM 620 N PRO A 42 -2.447 0.562 -0.085 1.00 0.00 N ATOM 621 CA PRO A 42 -3.242 -0.669 -0.079 1.00 0.00 C ATOM 622 C PRO A 42 -2.415 -1.891 0.305 1.00 0.00 C ATOM 623 O PRO A 42 -2.956 -2.901 0.754 1.00 0.00 O ATOM 624 CB PRO A 42 -3.727 -0.785 -1.526 1.00 0.00 C ATOM 625 CG PRO A 42 -2.716 -0.039 -2.326 1.00 0.00 C ATOM 626 CD PRO A 42 -2.239 1.083 -1.446 1.00 0.00 C ATOM 0 HA PRO A 42 -4.048 -0.630 0.653 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -3.790 -1.827 -1.840 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -4.722 -0.356 -1.646 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -1.889 -0.688 -2.613 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -3.154 0.346 -3.247 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -1.191 1.320 -1.630 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -2.807 1.997 -1.617 1.00 0.00 H new ATOM 634 N GLU A 43 -1.102 -1.792 0.125 1.00 0.00 N ATOM 635 CA GLU A 43 -0.201 -2.890 0.453 1.00 0.00 C ATOM 636 C GLU A 43 -0.134 -3.107 1.962 1.00 0.00 C ATOM 637 O GLU A 43 0.056 -2.173 2.741 1.00 0.00 O ATOM 638 CB GLU A 43 1.200 -2.612 -0.096 1.00 0.00 C ATOM 639 CG GLU A 43 1.271 -2.616 -1.613 1.00 0.00 C ATOM 640 CD GLU A 43 1.213 -4.015 -2.196 1.00 0.00 C ATOM 641 OE1 GLU A 43 2.007 -4.873 -1.757 1.00 0.00 O ATOM 642 OE2 GLU A 43 0.376 -4.251 -3.092 1.00 0.00 O ATOM 0 H GLU A 43 -0.639 -0.963 -0.246 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.591 -3.796 -0.010 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.540 -1.644 0.273 1.00 0.00 H new ATOM 0 HB3 GLU A 43 1.889 -3.361 0.294 1.00 0.00 H new ATOM 0 HG2 GLU A 43 0.447 -2.025 -2.013 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.194 -2.132 -1.931 1.00 0.00 H new ATOM 649 N PRO A 44 -0.295 -4.370 2.386 1.00 0.00 N ATOM 650 CA PRO A 44 -0.257 -4.740 3.803 1.00 0.00 C ATOM 651 C PRO A 44 1.141 -4.615 4.398 1.00 0.00 C ATOM 652 O PRO A 44 1.326 -4.008 5.453 1.00 0.00 O ATOM 653 CB PRO A 44 -0.708 -6.203 3.800 1.00 0.00 C ATOM 654 CG PRO A 44 -0.359 -6.704 2.441 1.00 0.00 C ATOM 655 CD PRO A 44 -0.526 -5.533 1.513 1.00 0.00 C ATOM 0 HA PRO A 44 -0.884 -4.088 4.411 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -0.200 -6.776 4.576 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.778 -6.288 3.991 1.00 0.00 H new ATOM 0 HG2 PRO A 44 0.664 -7.080 2.414 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -1.010 -7.529 2.150 1.00 0.00 H new ATOM 0 HD2 PRO A 44 0.189 -5.567 0.691 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -1.521 -5.511 1.069 1.00 0.00 H new ATOM 663 N ALA A 45 2.124 -5.193 3.715 1.00 0.00 N ATOM 664 CA ALA A 45 3.506 -5.144 4.175 1.00 0.00 C ATOM 665 C ALA A 45 3.988 -3.704 4.313 1.00 0.00 C ATOM 666 O ALA A 45 4.581 -3.332 5.325 1.00 0.00 O ATOM 667 CB ALA A 45 4.407 -5.915 3.221 1.00 0.00 C ATOM 0 H ALA A 45 1.988 -5.701 2.841 1.00 0.00 H new ATOM 0 HA ALA A 45 3.552 -5.611 5.159 1.00 0.00 H new ATOM 0 HB1 ALA A 45 5.436 -5.870 3.577 1.00 0.00 H new ATOM 0 HB2 ALA A 45 4.084 -6.955 3.176 1.00 0.00 H new ATOM 0 HB3 ALA A 45 4.347 -5.473 2.227 1.00 0.00 H new ATOM 673 N CYS A 46 3.729 -2.898 3.289 1.00 0.00 N ATOM 674 CA CYS A 46 4.137 -1.498 3.295 1.00 0.00 C ATOM 675 C CYS A 46 3.243 -0.675 4.218 1.00 0.00 C ATOM 676 O CYS A 46 3.720 -0.041 5.158 1.00 0.00 O ATOM 677 CB CYS A 46 4.090 -0.925 1.877 1.00 0.00 C ATOM 678 SG CYS A 46 4.000 0.893 1.812 1.00 0.00 S ATOM 0 H CYS A 46 3.238 -3.190 2.444 1.00 0.00 H new ATOM 0 HA CYS A 46 5.160 -1.445 3.667 1.00 0.00 H new ATOM 0 HB2 CYS A 46 4.976 -1.254 1.334 1.00 0.00 H new ATOM 0 HB3 CYS A 46 3.226 -1.340 1.358 1.00 0.00 H new ATOM 0 HG CYS A 46 3.017 1.252 1.040 1.00 0.00 H new ATOM 683 N GLY A 47 1.943 -0.691 3.941 1.00 0.00 N ATOM 684 CA GLY A 47 1.002 0.058 4.755 1.00 0.00 C ATOM 685 C GLY A 47 1.522 1.433 5.125 1.00 0.00 C ATOM 686 O GLY A 47 1.622 1.771 6.304 1.00 0.00 O ATOM 0 H GLY A 47 1.524 -1.209 3.168 1.00 0.00 H new ATOM 0 HA2 GLY A 47 0.061 0.162 4.214 1.00 0.00 H new ATOM 0 HA3 GLY A 47 0.787 -0.503 5.665 1.00 0.00 H new ATOM 690 N LYS A 48 1.855 2.229 4.114 1.00 0.00 N ATOM 691 CA LYS A 48 2.367 3.576 4.337 1.00 0.00 C ATOM 692 C LYS A 48 1.247 4.607 4.243 1.00 0.00 C ATOM 693 O LYS A 48 0.192 4.340 3.667 1.00 0.00 O ATOM 694 CB LYS A 48 3.463 3.902 3.320 1.00 0.00 C ATOM 695 CG LYS A 48 4.858 3.521 3.784 1.00 0.00 C ATOM 696 CD LYS A 48 5.929 4.209 2.955 1.00 0.00 C ATOM 697 CE LYS A 48 7.306 4.051 3.582 1.00 0.00 C ATOM 698 NZ LYS A 48 7.796 2.648 3.497 1.00 0.00 N ATOM 0 H LYS A 48 1.779 1.964 3.132 1.00 0.00 H new ATOM 0 HA LYS A 48 2.789 3.616 5.341 1.00 0.00 H new ATOM 0 HB2 LYS A 48 3.246 3.384 2.386 1.00 0.00 H new ATOM 0 HB3 LYS A 48 3.440 4.970 3.104 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.980 3.791 4.833 1.00 0.00 H new ATOM 0 HG3 LYS A 48 4.982 2.440 3.716 1.00 0.00 H new ATOM 0 HD2 LYS A 48 5.936 3.791 1.948 1.00 0.00 H new ATOM 0 HD3 LYS A 48 5.691 5.268 2.858 1.00 0.00 H new ATOM 0 HE2 LYS A 48 8.012 4.713 3.080 1.00 0.00 H new ATOM 0 HE3 LYS A 48 7.267 4.359 4.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 8.737 2.582 3.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 7.136 2.019 3.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 7.858 2.362 2.499 1.00 0.00 H new ATOM 712 N SER A 49 1.485 5.785 4.809 1.00 0.00 N ATOM 713 CA SER A 49 0.494 6.856 4.790 1.00 0.00 C ATOM 714 C SER A 49 1.081 8.128 4.186 1.00 0.00 C ATOM 715 O SER A 49 2.296 8.328 4.192 1.00 0.00 O ATOM 716 CB SER A 49 -0.012 7.136 6.207 1.00 0.00 C ATOM 717 OG SER A 49 -0.940 8.207 6.214 1.00 0.00 O ATOM 0 H SER A 49 2.354 6.023 5.286 1.00 0.00 H new ATOM 0 HA SER A 49 -0.343 6.533 4.170 1.00 0.00 H new ATOM 0 HB2 SER A 49 -0.482 6.240 6.612 1.00 0.00 H new ATOM 0 HB3 SER A 49 0.830 7.376 6.857 1.00 0.00 H new ATOM 0 HG SER A 49 -1.250 8.365 7.130 1.00 0.00 H new ATOM 723 N PHE A 50 0.209 8.985 3.666 1.00 0.00 N ATOM 724 CA PHE A 50 0.640 10.238 3.057 1.00 0.00 C ATOM 725 C PHE A 50 -0.472 11.282 3.116 1.00 0.00 C ATOM 726 O PHE A 50 -1.655 10.947 3.066 1.00 0.00 O ATOM 727 CB PHE A 50 1.060 10.006 1.604 1.00 0.00 C ATOM 728 CG PHE A 50 2.072 8.908 1.441 1.00 0.00 C ATOM 729 CD1 PHE A 50 3.429 9.182 1.513 1.00 0.00 C ATOM 730 CD2 PHE A 50 1.668 7.602 1.217 1.00 0.00 C ATOM 731 CE1 PHE A 50 4.362 8.174 1.363 1.00 0.00 C ATOM 732 CE2 PHE A 50 2.597 6.590 1.066 1.00 0.00 C ATOM 733 CZ PHE A 50 3.946 6.876 1.140 1.00 0.00 C ATOM 0 H PHE A 50 -0.800 8.835 3.654 1.00 0.00 H new ATOM 0 HA PHE A 50 1.496 10.611 3.620 1.00 0.00 H new ATOM 0 HB2 PHE A 50 0.176 9.766 1.013 1.00 0.00 H new ATOM 0 HB3 PHE A 50 1.471 10.931 1.201 1.00 0.00 H new ATOM 0 HD1 PHE A 50 3.761 10.195 1.688 1.00 0.00 H new ATOM 0 HD2 PHE A 50 0.614 7.372 1.160 1.00 0.00 H new ATOM 0 HE1 PHE A 50 5.416 8.401 1.420 1.00 0.00 H new ATOM 0 HE2 PHE A 50 2.268 5.576 0.890 1.00 0.00 H new ATOM 0 HZ PHE A 50 4.674 6.087 1.024 1.00 0.00 H new ATOM 743 N ASN A 51 -0.082 12.548 3.223 1.00 0.00 N ATOM 744 CA ASN A 51 -1.045 13.641 3.290 1.00 0.00 C ATOM 745 C ASN A 51 -1.482 14.067 1.892 1.00 0.00 C ATOM 746 O ASN A 51 -2.675 14.184 1.611 1.00 0.00 O ATOM 747 CB ASN A 51 -0.442 14.834 4.034 1.00 0.00 C ATOM 748 CG ASN A 51 -1.498 15.684 4.716 1.00 0.00 C ATOM 749 OD1 ASN A 51 -2.295 16.351 4.056 1.00 0.00 O ATOM 750 ND2 ASN A 51 -1.507 15.663 6.043 1.00 0.00 N ATOM 0 H ASN A 51 0.894 12.842 3.265 1.00 0.00 H new ATOM 0 HA ASN A 51 -1.921 13.288 3.833 1.00 0.00 H new ATOM 0 HB2 ASN A 51 0.267 14.473 4.779 1.00 0.00 H new ATOM 0 HB3 ASN A 51 0.119 15.451 3.332 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -2.194 16.215 6.557 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -0.827 15.095 6.549 1.00 0.00 H new ATOM 757 N PHE A 52 -0.508 14.298 1.017 1.00 0.00 N ATOM 758 CA PHE A 52 -0.792 14.711 -0.352 1.00 0.00 C ATOM 759 C PHE A 52 -0.590 13.552 -1.323 1.00 0.00 C ATOM 760 O PHE A 52 0.477 12.937 -1.362 1.00 0.00 O ATOM 761 CB PHE A 52 0.105 15.886 -0.748 1.00 0.00 C ATOM 762 CG PHE A 52 0.107 17.004 0.255 1.00 0.00 C ATOM 763 CD1 PHE A 52 -1.080 17.595 0.656 1.00 0.00 C ATOM 764 CD2 PHE A 52 1.297 17.463 0.797 1.00 0.00 C ATOM 765 CE1 PHE A 52 -1.081 18.623 1.580 1.00 0.00 C ATOM 766 CE2 PHE A 52 1.301 18.491 1.721 1.00 0.00 C ATOM 767 CZ PHE A 52 0.111 19.073 2.112 1.00 0.00 C ATOM 0 H PHE A 52 0.485 14.206 1.232 1.00 0.00 H new ATOM 0 HA PHE A 52 -1.835 15.025 -0.402 1.00 0.00 H new ATOM 0 HB2 PHE A 52 1.125 15.525 -0.880 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -0.223 16.274 -1.712 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -2.015 17.249 0.242 1.00 0.00 H new ATOM 0 HD2 PHE A 52 2.231 17.013 0.494 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -2.014 19.074 1.886 1.00 0.00 H new ATOM 0 HE2 PHE A 52 2.235 18.839 2.137 1.00 0.00 H new ATOM 0 HZ PHE A 52 0.113 19.878 2.832 1.00 0.00 H new ATOM 777 N LYS A 53 -1.621 13.258 -2.107 1.00 0.00 N ATOM 778 CA LYS A 53 -1.559 12.173 -3.080 1.00 0.00 C ATOM 779 C LYS A 53 -0.258 12.229 -3.874 1.00 0.00 C ATOM 780 O LYS A 53 0.317 11.196 -4.217 1.00 0.00 O ATOM 781 CB LYS A 53 -2.755 12.246 -4.032 1.00 0.00 C ATOM 782 CG LYS A 53 -3.071 10.925 -4.713 1.00 0.00 C ATOM 783 CD LYS A 53 -2.223 10.722 -5.957 1.00 0.00 C ATOM 784 CE LYS A 53 -2.754 9.583 -6.814 1.00 0.00 C ATOM 785 NZ LYS A 53 -2.512 8.256 -6.184 1.00 0.00 N ATOM 0 H LYS A 53 -2.511 13.756 -2.088 1.00 0.00 H new ATOM 0 HA LYS A 53 -1.592 11.228 -2.537 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -3.632 12.578 -3.476 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -2.557 13.000 -4.794 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -2.898 10.105 -4.016 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -4.127 10.897 -4.983 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -2.207 11.642 -6.542 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -1.194 10.511 -5.667 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -3.823 9.718 -6.976 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -2.277 9.612 -7.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -2.600 7.509 -6.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -1.555 8.234 -5.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -3.212 8.096 -5.432 1.00 0.00 H new ATOM 799 N LYS A 54 0.201 13.442 -4.163 1.00 0.00 N ATOM 800 CA LYS A 54 1.436 13.633 -4.915 1.00 0.00 C ATOM 801 C LYS A 54 2.536 12.712 -4.398 1.00 0.00 C ATOM 802 O LYS A 54 3.123 11.942 -5.159 1.00 0.00 O ATOM 803 CB LYS A 54 1.892 15.091 -4.824 1.00 0.00 C ATOM 804 CG LYS A 54 3.286 15.329 -5.379 1.00 0.00 C ATOM 805 CD LYS A 54 3.256 15.564 -6.880 1.00 0.00 C ATOM 806 CE LYS A 54 4.419 16.434 -7.330 1.00 0.00 C ATOM 807 NZ LYS A 54 5.704 15.681 -7.342 1.00 0.00 N ATOM 0 H LYS A 54 -0.263 14.307 -3.888 1.00 0.00 H new ATOM 0 HA LYS A 54 1.239 13.384 -5.958 1.00 0.00 H new ATOM 0 HB2 LYS A 54 1.183 15.719 -5.364 1.00 0.00 H new ATOM 0 HB3 LYS A 54 1.867 15.406 -3.781 1.00 0.00 H new ATOM 0 HG2 LYS A 54 3.734 16.191 -4.884 1.00 0.00 H new ATOM 0 HG3 LYS A 54 3.919 14.470 -5.157 1.00 0.00 H new ATOM 0 HD2 LYS A 54 3.293 14.607 -7.400 1.00 0.00 H new ATOM 0 HD3 LYS A 54 2.315 16.040 -7.156 1.00 0.00 H new ATOM 0 HE2 LYS A 54 4.217 16.823 -8.328 1.00 0.00 H new ATOM 0 HE3 LYS A 54 4.508 17.293 -6.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 6.472 16.309 -7.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 5.911 15.332 -6.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 5.628 14.876 -7.996 1.00 0.00 H new ATOM 821 N HIS A 55 2.810 12.796 -3.100 1.00 0.00 N ATOM 822 CA HIS A 55 3.839 11.968 -2.482 1.00 0.00 C ATOM 823 C HIS A 55 3.511 10.486 -2.637 1.00 0.00 C ATOM 824 O HIS A 55 4.405 9.654 -2.797 1.00 0.00 O ATOM 825 CB HIS A 55 3.982 12.317 -1.000 1.00 0.00 C ATOM 826 CG HIS A 55 5.361 12.089 -0.461 1.00 0.00 C ATOM 827 ND1 HIS A 55 5.771 10.886 0.074 1.00 0.00 N ATOM 828 CD2 HIS A 55 6.428 12.918 -0.379 1.00 0.00 C ATOM 829 CE1 HIS A 55 7.029 10.986 0.464 1.00 0.00 C ATOM 830 NE2 HIS A 55 7.451 12.209 0.200 1.00 0.00 N ATOM 0 H HIS A 55 2.334 13.428 -2.457 1.00 0.00 H new ATOM 0 HA HIS A 55 4.783 12.168 -2.989 1.00 0.00 H new ATOM 0 HB2 HIS A 55 3.712 13.363 -0.854 1.00 0.00 H new ATOM 0 HB3 HIS A 55 3.273 11.721 -0.425 1.00 0.00 H new ATOM 0 HD1 HIS A 55 5.193 10.050 0.156 1.00 0.00 H new ATOM 0 HD2 HIS A 55 6.467 13.946 -0.708 1.00 0.00 H new ATOM 0 HE1 HIS A 55 7.613 10.201 0.921 1.00 0.00 H new ATOM 838 N LEU A 56 2.223 10.162 -2.589 1.00 0.00 N ATOM 839 CA LEU A 56 1.776 8.780 -2.724 1.00 0.00 C ATOM 840 C LEU A 56 2.065 8.249 -4.125 1.00 0.00 C ATOM 841 O LEU A 56 2.490 7.105 -4.291 1.00 0.00 O ATOM 842 CB LEU A 56 0.279 8.676 -2.426 1.00 0.00 C ATOM 843 CG LEU A 56 -0.391 7.356 -2.809 1.00 0.00 C ATOM 844 CD1 LEU A 56 0.042 6.245 -1.865 1.00 0.00 C ATOM 845 CD2 LEU A 56 -1.906 7.505 -2.801 1.00 0.00 C ATOM 0 H LEU A 56 1.470 10.838 -2.458 1.00 0.00 H new ATOM 0 HA LEU A 56 2.327 8.174 -2.004 1.00 0.00 H new ATOM 0 HB2 LEU A 56 0.129 8.840 -1.359 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -0.232 9.485 -2.948 1.00 0.00 H new ATOM 0 HG LEU A 56 -0.077 7.090 -3.819 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -0.445 5.313 -2.153 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.124 6.122 -1.920 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -0.242 6.503 -0.845 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -2.366 6.556 -3.076 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -2.238 7.794 -1.804 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -2.200 8.272 -3.518 1.00 0.00 H new ATOM 857 N LYS A 57 1.835 9.087 -5.129 1.00 0.00 N ATOM 858 CA LYS A 57 2.073 8.704 -6.516 1.00 0.00 C ATOM 859 C LYS A 57 3.523 8.275 -6.720 1.00 0.00 C ATOM 860 O LYS A 57 3.794 7.141 -7.112 1.00 0.00 O ATOM 861 CB LYS A 57 1.738 9.867 -7.452 1.00 0.00 C ATOM 862 CG LYS A 57 1.766 9.491 -8.924 1.00 0.00 C ATOM 863 CD LYS A 57 1.861 10.720 -9.812 1.00 0.00 C ATOM 864 CE LYS A 57 3.293 11.222 -9.917 1.00 0.00 C ATOM 865 NZ LYS A 57 4.148 10.297 -10.711 1.00 0.00 N ATOM 0 H LYS A 57 1.484 10.037 -5.009 1.00 0.00 H new ATOM 0 HA LYS A 57 1.426 7.859 -6.750 1.00 0.00 H new ATOM 0 HB2 LYS A 57 0.749 10.250 -7.202 1.00 0.00 H new ATOM 0 HB3 LYS A 57 2.446 10.677 -7.279 1.00 0.00 H new ATOM 0 HG2 LYS A 57 2.615 8.835 -9.117 1.00 0.00 H new ATOM 0 HG3 LYS A 57 0.866 8.929 -9.174 1.00 0.00 H new ATOM 0 HD2 LYS A 57 1.484 10.482 -10.807 1.00 0.00 H new ATOM 0 HD3 LYS A 57 1.226 11.510 -9.411 1.00 0.00 H new ATOM 0 HE2 LYS A 57 3.299 12.209 -10.379 1.00 0.00 H new ATOM 0 HE3 LYS A 57 3.712 11.336 -8.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 5.007 10.796 -11.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 4.414 9.480 -10.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 3.621 9.968 -11.545 1.00 0.00 H new ATOM 879 N GLU A 58 4.450 9.190 -6.451 1.00 0.00 N ATOM 880 CA GLU A 58 5.871 8.904 -6.605 1.00 0.00 C ATOM 881 C GLU A 58 6.272 7.680 -5.787 1.00 0.00 C ATOM 882 O GLU A 58 7.288 7.040 -6.062 1.00 0.00 O ATOM 883 CB GLU A 58 6.706 10.113 -6.177 1.00 0.00 C ATOM 884 CG GLU A 58 6.920 10.204 -4.676 1.00 0.00 C ATOM 885 CD GLU A 58 7.835 11.349 -4.285 1.00 0.00 C ATOM 886 OE1 GLU A 58 7.731 12.428 -4.905 1.00 0.00 O ATOM 887 OE2 GLU A 58 8.654 11.165 -3.361 1.00 0.00 O ATOM 0 H GLU A 58 4.242 10.134 -6.126 1.00 0.00 H new ATOM 0 HA GLU A 58 6.061 8.694 -7.658 1.00 0.00 H new ATOM 0 HB2 GLU A 58 7.676 10.067 -6.672 1.00 0.00 H new ATOM 0 HB3 GLU A 58 6.215 11.023 -6.521 1.00 0.00 H new ATOM 0 HG2 GLU A 58 5.956 10.329 -4.182 1.00 0.00 H new ATOM 0 HG3 GLU A 58 7.343 9.266 -4.316 1.00 0.00 H new ATOM 894 N HIS A 59 5.467 7.360 -4.778 1.00 0.00 N ATOM 895 CA HIS A 59 5.737 6.212 -3.919 1.00 0.00 C ATOM 896 C HIS A 59 5.160 4.935 -4.521 1.00 0.00 C ATOM 897 O HIS A 59 5.663 3.839 -4.276 1.00 0.00 O ATOM 898 CB HIS A 59 5.152 6.443 -2.526 1.00 0.00 C ATOM 899 CG HIS A 59 4.992 5.186 -1.727 1.00 0.00 C ATOM 900 ND1 HIS A 59 6.060 4.464 -1.238 1.00 0.00 N ATOM 901 CD2 HIS A 59 3.879 4.524 -1.332 1.00 0.00 C ATOM 902 CE1 HIS A 59 5.611 3.411 -0.578 1.00 0.00 C ATOM 903 NE2 HIS A 59 4.291 3.425 -0.620 1.00 0.00 N ATOM 0 H HIS A 59 4.623 7.879 -4.535 1.00 0.00 H new ATOM 0 HA HIS A 59 6.818 6.097 -3.837 1.00 0.00 H new ATOM 0 HB2 HIS A 59 5.797 7.131 -1.980 1.00 0.00 H new ATOM 0 HB3 HIS A 59 4.180 6.927 -2.625 1.00 0.00 H new ATOM 0 HD1 HIS A 59 7.043 4.705 -1.366 1.00 0.00 H new ATOM 0 HD2 HIS A 59 2.858 4.808 -1.539 1.00 0.00 H new ATOM 0 HE1 HIS A 59 6.220 2.666 -0.088 1.00 0.00 H new ATOM 911 N MET A 60 4.100 5.085 -5.309 1.00 0.00 N ATOM 912 CA MET A 60 3.454 3.942 -5.946 1.00 0.00 C ATOM 913 C MET A 60 4.375 3.306 -6.982 1.00 0.00 C ATOM 914 O MET A 60 4.646 2.106 -6.933 1.00 0.00 O ATOM 915 CB MET A 60 2.144 4.373 -6.608 1.00 0.00 C ATOM 916 CG MET A 60 1.016 4.621 -5.619 1.00 0.00 C ATOM 917 SD MET A 60 -0.611 4.298 -6.325 1.00 0.00 S ATOM 918 CE MET A 60 -1.082 2.821 -5.428 1.00 0.00 C ATOM 0 H MET A 60 3.670 5.985 -5.522 1.00 0.00 H new ATOM 0 HA MET A 60 3.237 3.203 -5.175 1.00 0.00 H new ATOM 0 HB2 MET A 60 2.319 5.283 -7.183 1.00 0.00 H new ATOM 0 HB3 MET A 60 1.834 3.604 -7.315 1.00 0.00 H new ATOM 0 HG2 MET A 60 1.160 3.988 -4.744 1.00 0.00 H new ATOM 0 HG3 MET A 60 1.060 5.655 -5.276 1.00 0.00 H new ATOM 0 HE1 MET A 60 -2.070 2.497 -5.755 1.00 0.00 H new ATOM 0 HE2 MET A 60 -0.358 2.030 -5.623 1.00 0.00 H new ATOM 0 HE3 MET A 60 -1.105 3.036 -4.360 1.00 0.00 H new ATOM 928 N LYS A 61 4.854 4.117 -7.920 1.00 0.00 N ATOM 929 CA LYS A 61 5.745 3.634 -8.967 1.00 0.00 C ATOM 930 C LYS A 61 6.784 2.674 -8.398 1.00 0.00 C ATOM 931 O LYS A 61 7.149 1.686 -9.038 1.00 0.00 O ATOM 932 CB LYS A 61 6.444 4.810 -9.653 1.00 0.00 C ATOM 933 CG LYS A 61 7.371 5.586 -8.735 1.00 0.00 C ATOM 934 CD LYS A 61 7.506 7.035 -9.173 1.00 0.00 C ATOM 935 CE LYS A 61 8.204 7.147 -10.520 1.00 0.00 C ATOM 936 NZ LYS A 61 9.641 6.768 -10.434 1.00 0.00 N ATOM 0 H LYS A 61 4.639 5.113 -7.976 1.00 0.00 H new ATOM 0 HA LYS A 61 5.144 3.097 -9.701 1.00 0.00 H new ATOM 0 HB2 LYS A 61 7.016 4.436 -10.502 1.00 0.00 H new ATOM 0 HB3 LYS A 61 5.689 5.488 -10.051 1.00 0.00 H new ATOM 0 HG2 LYS A 61 6.990 5.548 -7.715 1.00 0.00 H new ATOM 0 HG3 LYS A 61 8.354 5.115 -8.726 1.00 0.00 H new ATOM 0 HD2 LYS A 61 6.518 7.491 -9.235 1.00 0.00 H new ATOM 0 HD3 LYS A 61 8.068 7.592 -8.423 1.00 0.00 H new ATOM 0 HE2 LYS A 61 7.702 6.505 -11.244 1.00 0.00 H new ATOM 0 HE3 LYS A 61 8.120 8.169 -10.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 10.119 7.017 -11.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 10.088 7.278 -9.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 9.721 5.744 -10.273 1.00 0.00 H new ATOM 950 N LEU A 62 7.257 2.968 -7.192 1.00 0.00 N ATOM 951 CA LEU A 62 8.254 2.130 -6.535 1.00 0.00 C ATOM 952 C LEU A 62 7.769 0.688 -6.430 1.00 0.00 C ATOM 953 O LEU A 62 8.501 -0.250 -6.748 1.00 0.00 O ATOM 954 CB LEU A 62 8.570 2.676 -5.142 1.00 0.00 C ATOM 955 CG LEU A 62 9.378 3.974 -5.097 1.00 0.00 C ATOM 956 CD1 LEU A 62 9.344 4.576 -3.700 1.00 0.00 C ATOM 957 CD2 LEU A 62 10.813 3.725 -5.538 1.00 0.00 C ATOM 0 H LEU A 62 6.966 3.781 -6.649 1.00 0.00 H new ATOM 0 HA LEU A 62 9.161 2.146 -7.139 1.00 0.00 H new ATOM 0 HB2 LEU A 62 7.630 2.839 -4.615 1.00 0.00 H new ATOM 0 HB3 LEU A 62 9.117 1.912 -4.590 1.00 0.00 H new ATOM 0 HG LEU A 62 8.925 4.685 -5.788 1.00 0.00 H new ATOM 0 HD11 LEU A 62 9.924 5.499 -3.687 1.00 0.00 H new ATOM 0 HD12 LEU A 62 8.312 4.792 -3.422 1.00 0.00 H new ATOM 0 HD13 LEU A 62 9.771 3.869 -2.989 1.00 0.00 H new ATOM 0 HD21 LEU A 62 11.373 4.659 -5.500 1.00 0.00 H new ATOM 0 HD22 LEU A 62 11.277 2.997 -4.873 1.00 0.00 H new ATOM 0 HD23 LEU A 62 10.819 3.340 -6.558 1.00 0.00 H new ATOM 969 N HIS A 63 6.528 0.517 -5.985 1.00 0.00 N ATOM 970 CA HIS A 63 5.943 -0.811 -5.841 1.00 0.00 C ATOM 971 C HIS A 63 5.899 -1.534 -7.184 1.00 0.00 C ATOM 972 O HIS A 63 6.219 -2.719 -7.273 1.00 0.00 O ATOM 973 CB HIS A 63 4.534 -0.711 -5.256 1.00 0.00 C ATOM 974 CG HIS A 63 4.514 -0.382 -3.795 1.00 0.00 C ATOM 975 ND1 HIS A 63 5.155 -1.145 -2.842 1.00 0.00 N ATOM 976 CD2 HIS A 63 3.927 0.638 -3.125 1.00 0.00 C ATOM 977 CE1 HIS A 63 4.961 -0.611 -1.650 1.00 0.00 C ATOM 978 NE2 HIS A 63 4.219 0.472 -1.794 1.00 0.00 N ATOM 0 H HIS A 63 5.908 1.282 -5.718 1.00 0.00 H new ATOM 0 HA HIS A 63 6.571 -1.385 -5.159 1.00 0.00 H new ATOM 0 HB2 HIS A 63 3.977 0.052 -5.800 1.00 0.00 H new ATOM 0 HB3 HIS A 63 4.016 -1.657 -5.414 1.00 0.00 H new ATOM 0 HD2 HIS A 63 3.339 1.434 -3.557 1.00 0.00 H new ATOM 0 HE1 HIS A 63 5.344 -0.995 -0.716 1.00 0.00 H new ATOM 0 HE2 HIS A 63 3.913 1.085 -1.039 1.00 0.00 H new