USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 258 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 LYS NZ :NH3+ -112:sc= 1.51 (180deg=0.298) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -17.8! C(o=-18!,f=-22!) USER MOD Single : A 31 HIS :FLIP no HD1:sc= -0.85 F(o=-4.9!,f=-0.85) USER MOD Single : A 32 LYS NZ :NH3+ -153:sc= 0.848 (180deg=-0.299) USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 -12.305 -2.724 -4.990 1.00 0.00 N ATOM 33 CA CYS A 3 -11.128 -2.150 -5.633 1.00 0.00 C ATOM 34 C CYS A 3 -10.194 -1.518 -4.607 1.00 0.00 C ATOM 35 O CYS A 3 -10.172 -1.906 -3.439 1.00 0.00 O ATOM 36 CB CYS A 3 -11.537 -1.085 -6.651 1.00 0.00 C ATOM 37 SG CYS A 3 -11.677 0.585 -5.939 1.00 0.00 S ATOM 0 HA CYS A 3 -10.606 -2.962 -6.140 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.806 -1.067 -7.459 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -12.494 -1.364 -7.093 1.00 0.00 H new ATOM 42 N VAL A 4 -9.434 -0.530 -5.065 1.00 0.00 N ATOM 43 CA VAL A 4 -8.497 0.191 -4.215 1.00 0.00 C ATOM 44 C VAL A 4 -8.159 1.539 -4.836 1.00 0.00 C ATOM 45 O VAL A 4 -7.861 1.626 -6.026 1.00 0.00 O ATOM 46 CB VAL A 4 -7.190 -0.595 -4.000 1.00 0.00 C ATOM 47 CG1 VAL A 4 -6.291 0.127 -3.008 1.00 0.00 C ATOM 48 CG2 VAL A 4 -7.482 -2.013 -3.532 1.00 0.00 C ATOM 0 H VAL A 4 -9.450 -0.208 -6.033 1.00 0.00 H new ATOM 0 HA VAL A 4 -8.982 0.327 -3.248 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.667 -0.657 -4.954 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -5.372 -0.443 -2.868 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -6.049 1.118 -3.391 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.807 0.223 -2.053 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.544 -2.549 -3.387 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -8.030 -1.980 -2.591 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -8.081 -2.528 -4.283 1.00 0.00 H new ATOM 58 N LYS A 5 -8.209 2.591 -4.035 1.00 0.00 N ATOM 59 CA LYS A 5 -7.909 3.924 -4.523 1.00 0.00 C ATOM 60 C LYS A 5 -6.408 4.188 -4.493 1.00 0.00 C ATOM 61 O LYS A 5 -5.694 3.662 -3.638 1.00 0.00 O ATOM 62 CB LYS A 5 -8.634 4.970 -3.683 1.00 0.00 C ATOM 63 CG LYS A 5 -9.529 5.892 -4.494 1.00 0.00 C ATOM 64 CD LYS A 5 -10.982 5.784 -4.060 1.00 0.00 C ATOM 65 CE LYS A 5 -11.460 4.341 -4.067 1.00 0.00 C ATOM 66 NZ LYS A 5 -11.898 3.907 -5.422 1.00 0.00 N ATOM 0 H LYS A 5 -8.454 2.546 -3.046 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.253 3.992 -5.555 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -9.237 4.464 -2.929 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.896 5.570 -3.150 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -9.190 6.922 -4.380 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -9.445 5.644 -5.552 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -11.096 6.201 -3.059 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -11.607 6.379 -4.726 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -10.657 3.691 -3.720 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -12.287 4.229 -3.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -12.926 3.752 -5.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -11.659 4.643 -6.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -11.415 3.022 -5.676 1.00 0.00 H new ATOM 80 N LYS A 6 -5.933 5.008 -5.423 1.00 0.00 N ATOM 81 CA LYS A 6 -4.515 5.340 -5.491 1.00 0.00 C ATOM 82 C LYS A 6 -4.040 5.940 -4.173 1.00 0.00 C ATOM 83 O LYS A 6 -4.776 6.669 -3.509 1.00 0.00 O ATOM 84 CB LYS A 6 -4.250 6.319 -6.637 1.00 0.00 C ATOM 85 CG LYS A 6 -2.774 6.503 -6.949 1.00 0.00 C ATOM 86 CD LYS A 6 -2.178 7.659 -6.162 1.00 0.00 C ATOM 87 CE LYS A 6 -2.477 8.995 -6.823 1.00 0.00 C ATOM 88 NZ LYS A 6 -1.797 10.124 -6.130 1.00 0.00 N ATOM 0 H LYS A 6 -6.507 5.454 -6.138 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.959 4.421 -5.676 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.761 5.965 -7.532 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.683 7.287 -6.385 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.234 5.585 -6.715 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.646 6.684 -8.016 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.579 7.655 -5.148 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.099 7.526 -6.079 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.158 8.964 -7.865 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.554 9.166 -6.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.027 11.016 -6.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.120 10.171 -5.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.768 9.975 -6.151 1.00 0.00 H new ATOM 102 N ASP A 7 -2.809 5.619 -3.797 1.00 0.00 N ATOM 103 CA ASP A 7 -2.236 6.117 -2.553 1.00 0.00 C ATOM 104 C ASP A 7 -2.566 5.175 -1.403 1.00 0.00 C ATOM 105 O ASP A 7 -2.033 5.309 -0.301 1.00 0.00 O ATOM 106 CB ASP A 7 -2.758 7.521 -2.248 1.00 0.00 C ATOM 107 CG ASP A 7 -1.742 8.366 -1.504 1.00 0.00 C ATOM 108 OD1 ASP A 7 -0.827 7.784 -0.884 1.00 0.00 O ATOM 109 OD2 ASP A 7 -1.861 9.609 -1.543 1.00 0.00 O ATOM 0 H ASP A 7 -2.188 5.016 -4.336 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.153 6.165 -2.668 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.026 8.017 -3.181 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.669 7.446 -1.654 1.00 0.00 H new ATOM 114 N GLU A 8 -3.445 4.216 -1.672 1.00 0.00 N ATOM 115 CA GLU A 8 -3.845 3.241 -0.667 1.00 0.00 C ATOM 116 C GLU A 8 -2.920 2.032 -0.706 1.00 0.00 C ATOM 117 O GLU A 8 -2.357 1.707 -1.749 1.00 0.00 O ATOM 118 CB GLU A 8 -5.291 2.797 -0.899 1.00 0.00 C ATOM 119 CG GLU A 8 -6.321 3.726 -0.277 1.00 0.00 C ATOM 120 CD GLU A 8 -7.071 3.079 0.870 1.00 0.00 C ATOM 121 OE1 GLU A 8 -6.471 2.914 1.953 1.00 0.00 O ATOM 122 OE2 GLU A 8 -8.258 2.736 0.685 1.00 0.00 O ATOM 0 H GLU A 8 -3.894 4.094 -2.580 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.774 3.710 0.314 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.474 2.731 -1.971 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.424 1.795 -0.491 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -5.823 4.627 0.081 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -7.032 4.038 -1.042 1.00 0.00 H new ATOM 129 N LEU A 9 -2.762 1.372 0.434 1.00 0.00 N ATOM 130 CA LEU A 9 -1.902 0.206 0.523 1.00 0.00 C ATOM 131 C LEU A 9 -2.504 -0.975 -0.229 1.00 0.00 C ATOM 132 O LEU A 9 -3.610 -0.887 -0.762 1.00 0.00 O ATOM 133 CB LEU A 9 -1.679 -0.154 1.988 1.00 0.00 C ATOM 134 CG LEU A 9 -0.839 0.849 2.783 1.00 0.00 C ATOM 135 CD1 LEU A 9 0.557 0.302 3.030 1.00 0.00 C ATOM 136 CD2 LEU A 9 -0.769 2.188 2.061 1.00 0.00 C ATOM 0 H LEU A 9 -3.220 1.627 1.309 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.944 0.443 0.061 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.650 -0.256 2.473 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.194 -1.129 2.037 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.322 1.007 3.747 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.138 1.030 3.596 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.489 -0.627 3.596 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.047 0.110 2.075 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.167 2.885 2.644 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.315 2.049 1.080 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.775 2.590 1.941 1.00 0.00 H new ATOM 148 N CYS A 10 -1.766 -2.078 -0.274 1.00 0.00 N ATOM 149 CA CYS A 10 -2.221 -3.275 -0.965 1.00 0.00 C ATOM 150 C CYS A 10 -1.115 -4.317 -0.999 1.00 0.00 C ATOM 151 O CYS A 10 -0.045 -4.117 -0.425 1.00 0.00 O ATOM 152 CB CYS A 10 -2.650 -2.934 -2.392 1.00 0.00 C ATOM 153 SG CYS A 10 -3.874 -4.081 -3.100 1.00 0.00 S ATOM 0 H CYS A 10 -0.848 -2.167 0.162 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.076 -3.680 -0.424 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.065 -1.926 -2.403 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.767 -2.923 -3.031 1.00 0.00 H new ATOM 158 N ILE A 11 -1.372 -5.429 -1.673 1.00 0.00 N ATOM 159 CA ILE A 11 -0.389 -6.489 -1.772 1.00 0.00 C ATOM 160 C ILE A 11 -0.465 -7.193 -3.122 1.00 0.00 C ATOM 161 O ILE A 11 -1.502 -7.745 -3.491 1.00 0.00 O ATOM 162 CB ILE A 11 -0.582 -7.521 -0.651 1.00 0.00 C ATOM 163 CG1 ILE A 11 -1.159 -6.848 0.596 1.00 0.00 C ATOM 164 CG2 ILE A 11 0.738 -8.203 -0.328 1.00 0.00 C ATOM 165 CD1 ILE A 11 -2.269 -7.641 1.252 1.00 0.00 C ATOM 0 H ILE A 11 -2.250 -5.617 -2.156 1.00 0.00 H new ATOM 0 HA ILE A 11 0.593 -6.026 -1.672 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.287 -8.279 -0.991 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.358 -6.693 1.319 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.539 -5.863 0.325 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.586 -8.932 0.468 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.113 -8.710 -1.217 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.463 -7.457 -0.003 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.630 -7.104 2.129 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.088 -7.774 0.545 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.889 -8.617 1.555 1.00 0.00 H new ATOM 177 N PRO A 12 0.643 -7.182 -3.878 1.00 0.00 N ATOM 178 CA PRO A 12 0.714 -7.820 -5.196 1.00 0.00 C ATOM 179 C PRO A 12 0.492 -9.326 -5.117 1.00 0.00 C ATOM 180 O PRO A 12 0.935 -10.076 -5.986 1.00 0.00 O ATOM 181 CB PRO A 12 2.139 -7.516 -5.677 1.00 0.00 C ATOM 182 CG PRO A 12 2.607 -6.384 -4.827 1.00 0.00 C ATOM 183 CD PRO A 12 1.914 -6.545 -3.506 1.00 0.00 C ATOM 0 HA PRO A 12 -0.059 -7.447 -5.867 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.786 -8.386 -5.565 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.149 -7.245 -6.733 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.690 -6.409 -4.705 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.360 -5.425 -5.283 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.491 -7.165 -2.820 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.756 -5.586 -3.013 1.00 0.00 H new ATOM 191 N TYR A 13 -0.196 -9.759 -4.068 1.00 0.00 N ATOM 192 CA TYR A 13 -0.479 -11.175 -3.868 1.00 0.00 C ATOM 193 C TYR A 13 -1.596 -11.362 -2.849 1.00 0.00 C ATOM 194 O TYR A 13 -1.648 -12.374 -2.150 1.00 0.00 O ATOM 195 CB TYR A 13 0.781 -11.904 -3.401 1.00 0.00 C ATOM 196 CG TYR A 13 2.061 -11.159 -3.707 1.00 0.00 C ATOM 197 CD1 TYR A 13 2.296 -9.898 -3.173 1.00 0.00 C ATOM 198 CD2 TYR A 13 3.031 -11.715 -4.531 1.00 0.00 C ATOM 199 CE1 TYR A 13 3.464 -9.213 -3.451 1.00 0.00 C ATOM 200 CE2 TYR A 13 4.201 -11.035 -4.815 1.00 0.00 C ATOM 201 CZ TYR A 13 4.412 -9.786 -4.272 1.00 0.00 C ATOM 202 OH TYR A 13 5.575 -9.106 -4.552 1.00 0.00 O ATOM 0 H TYR A 13 -0.569 -9.149 -3.341 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.803 -11.597 -4.819 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.716 -12.071 -2.326 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.819 -12.885 -3.875 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.555 -9.446 -2.531 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.869 -12.694 -4.957 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.633 -8.234 -3.027 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.945 -11.480 -5.459 1.00 0.00 H new ATOM 0 HH TYR A 13 6.137 -9.649 -5.144 1.00 0.00 H new ATOM 212 N TYR A 14 -2.485 -10.379 -2.766 1.00 0.00 N ATOM 213 CA TYR A 14 -3.599 -10.437 -1.826 1.00 0.00 C ATOM 214 C TYR A 14 -4.811 -9.683 -2.362 1.00 0.00 C ATOM 215 O TYR A 14 -5.933 -10.188 -2.323 1.00 0.00 O ATOM 216 CB TYR A 14 -3.181 -9.855 -0.474 1.00 0.00 C ATOM 217 CG TYR A 14 -3.005 -10.898 0.606 1.00 0.00 C ATOM 218 CD1 TYR A 14 -3.754 -12.068 0.597 1.00 0.00 C ATOM 219 CD2 TYR A 14 -2.089 -10.713 1.635 1.00 0.00 C ATOM 220 CE1 TYR A 14 -3.597 -13.024 1.583 1.00 0.00 C ATOM 221 CE2 TYR A 14 -1.925 -11.663 2.623 1.00 0.00 C ATOM 222 CZ TYR A 14 -2.681 -12.817 2.593 1.00 0.00 C ATOM 223 OH TYR A 14 -2.520 -13.767 3.575 1.00 0.00 O ATOM 0 H TYR A 14 -2.457 -9.534 -3.337 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.876 -11.483 -1.697 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.245 -9.310 -0.596 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.931 -9.133 -0.151 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.471 -12.233 -0.194 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.496 -9.811 1.662 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -4.188 -13.928 1.563 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.209 -11.504 3.415 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.836 -13.468 4.210 1.00 0.00 H new ATOM 233 N LEU A 15 -4.583 -8.470 -2.856 1.00 0.00 N ATOM 234 CA LEU A 15 -5.665 -7.651 -3.391 1.00 0.00 C ATOM 235 C LEU A 15 -5.222 -6.891 -4.637 1.00 0.00 C ATOM 236 O LEU A 15 -4.085 -7.024 -5.090 1.00 0.00 O ATOM 237 CB LEU A 15 -6.155 -6.664 -2.331 1.00 0.00 C ATOM 238 CG LEU A 15 -5.669 -6.943 -0.912 1.00 0.00 C ATOM 239 CD1 LEU A 15 -4.638 -5.911 -0.484 1.00 0.00 C ATOM 240 CD2 LEU A 15 -6.841 -6.962 0.057 1.00 0.00 C ATOM 0 H LEU A 15 -3.662 -8.034 -2.897 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.481 -8.318 -3.670 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.837 -5.661 -2.616 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.245 -6.666 -2.332 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.194 -7.924 -0.899 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.305 -6.129 0.531 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.785 -5.946 -1.161 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.084 -4.917 -0.514 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.477 -7.162 1.065 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.344 -5.995 0.039 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.543 -7.742 -0.237 1.00 0.00 H new ATOM 252 N ASP A 16 -6.132 -6.090 -5.182 1.00 0.00 N ATOM 253 CA ASP A 16 -5.850 -5.297 -6.372 1.00 0.00 C ATOM 254 C ASP A 16 -6.514 -3.928 -6.267 1.00 0.00 C ATOM 255 O ASP A 16 -7.378 -3.713 -5.416 1.00 0.00 O ATOM 256 CB ASP A 16 -6.344 -6.024 -7.624 1.00 0.00 C ATOM 257 CG ASP A 16 -7.803 -6.420 -7.524 1.00 0.00 C ATOM 258 OD1 ASP A 16 -8.668 -5.518 -7.578 1.00 0.00 O ATOM 259 OD2 ASP A 16 -8.083 -7.629 -7.392 1.00 0.00 O ATOM 0 H ASP A 16 -7.077 -5.973 -4.815 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.771 -5.159 -6.448 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -6.203 -5.381 -8.493 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -5.739 -6.916 -7.786 1.00 0.00 H new ATOM 264 N CYS A 17 -6.108 -3.002 -7.130 1.00 0.00 N ATOM 265 CA CYS A 17 -6.673 -1.658 -7.116 1.00 0.00 C ATOM 266 C CYS A 17 -7.888 -1.562 -8.028 1.00 0.00 C ATOM 267 O CYS A 17 -8.320 -2.553 -8.616 1.00 0.00 O ATOM 268 CB CYS A 17 -5.626 -0.626 -7.534 1.00 0.00 C ATOM 269 SG CYS A 17 -5.643 0.882 -6.525 1.00 0.00 S ATOM 0 H CYS A 17 -5.395 -3.156 -7.843 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.991 -1.446 -6.095 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.637 -1.081 -7.475 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.791 -0.356 -8.577 1.00 0.00 H new ATOM 274 N CYS A 18 -8.435 -0.357 -8.140 1.00 0.00 N ATOM 275 CA CYS A 18 -9.601 -0.124 -8.979 1.00 0.00 C ATOM 276 C CYS A 18 -9.202 -0.040 -10.448 1.00 0.00 C ATOM 277 O CYS A 18 -9.408 -0.979 -11.214 1.00 0.00 O ATOM 278 CB CYS A 18 -10.312 1.162 -8.559 1.00 0.00 C ATOM 279 SG CYS A 18 -10.137 1.582 -6.798 1.00 0.00 S ATOM 0 H CYS A 18 -8.088 0.473 -7.659 1.00 0.00 H new ATOM 0 HA CYS A 18 -10.283 -0.964 -8.851 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.925 1.988 -9.156 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -11.372 1.069 -8.793 1.00 0.00 H new ATOM 284 N GLU A 19 -8.631 1.095 -10.830 1.00 0.00 N ATOM 285 CA GLU A 19 -8.201 1.310 -12.205 1.00 0.00 C ATOM 286 C GLU A 19 -7.920 2.787 -12.462 1.00 0.00 C ATOM 287 O GLU A 19 -8.656 3.659 -11.998 1.00 0.00 O ATOM 288 CB GLU A 19 -9.269 0.807 -13.174 1.00 0.00 C ATOM 289 CG GLU A 19 -9.182 1.432 -14.557 1.00 0.00 C ATOM 290 CD GLU A 19 -10.381 1.102 -15.423 1.00 0.00 C ATOM 291 OE1 GLU A 19 -10.797 -0.075 -15.437 1.00 0.00 O ATOM 292 OE2 GLU A 19 -10.905 2.022 -16.086 1.00 0.00 O ATOM 0 H GLU A 19 -8.455 1.882 -10.206 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.279 0.751 -12.365 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.181 -0.275 -13.268 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -10.254 1.012 -12.754 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.097 2.514 -14.458 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.275 1.085 -15.052 1.00 0.00 H new ATOM 299 N PRO A 20 -6.845 3.085 -13.206 1.00 0.00 N ATOM 300 CA PRO A 20 -5.957 2.076 -13.767 1.00 0.00 C ATOM 301 C PRO A 20 -4.797 1.738 -12.835 1.00 0.00 C ATOM 302 O PRO A 20 -3.903 0.970 -13.192 1.00 0.00 O ATOM 303 CB PRO A 20 -5.449 2.766 -15.029 1.00 0.00 C ATOM 304 CG PRO A 20 -5.412 4.222 -14.683 1.00 0.00 C ATOM 305 CD PRO A 20 -6.409 4.444 -13.566 1.00 0.00 C ATOM 0 HA PRO A 20 -6.456 1.123 -13.941 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.461 2.401 -15.308 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.109 2.578 -15.875 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.411 4.517 -14.369 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.666 4.830 -15.551 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -5.952 4.955 -12.718 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.247 5.059 -13.895 1.00 0.00 H new ATOM 313 N LEU A 21 -4.819 2.319 -11.640 1.00 0.00 N ATOM 314 CA LEU A 21 -3.769 2.085 -10.653 1.00 0.00 C ATOM 315 C LEU A 21 -3.317 0.629 -10.663 1.00 0.00 C ATOM 316 O LEU A 21 -3.921 -0.216 -11.323 1.00 0.00 O ATOM 317 CB LEU A 21 -4.263 2.470 -9.257 1.00 0.00 C ATOM 318 CG LEU A 21 -4.837 3.883 -9.142 1.00 0.00 C ATOM 319 CD1 LEU A 21 -5.470 4.092 -7.778 1.00 0.00 C ATOM 320 CD2 LEU A 21 -3.752 4.919 -9.396 1.00 0.00 C ATOM 0 H LEU A 21 -5.553 2.956 -11.331 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.914 2.708 -10.916 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.028 1.757 -8.949 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.435 2.372 -8.555 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.612 4.004 -9.899 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.873 5.103 -7.715 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.275 3.371 -7.636 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.717 3.952 -7.002 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.177 5.919 -9.310 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.955 4.799 -8.662 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.345 4.782 -10.398 1.00 0.00 H new ATOM 332 N GLU A 22 -2.247 0.346 -9.927 1.00 0.00 N ATOM 333 CA GLU A 22 -1.707 -1.006 -9.850 1.00 0.00 C ATOM 334 C GLU A 22 -1.415 -1.395 -8.404 1.00 0.00 C ATOM 335 O GLU A 22 -0.410 -0.977 -7.829 1.00 0.00 O ATOM 336 CB GLU A 22 -0.431 -1.114 -10.687 1.00 0.00 C ATOM 337 CG GLU A 22 -0.364 -2.375 -11.534 1.00 0.00 C ATOM 338 CD GLU A 22 -1.444 -2.420 -12.597 1.00 0.00 C ATOM 339 OE1 GLU A 22 -1.981 -1.346 -12.944 1.00 0.00 O ATOM 340 OE2 GLU A 22 -1.753 -3.528 -13.083 1.00 0.00 O ATOM 0 H GLU A 22 -1.737 1.036 -9.375 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.455 -1.693 -10.247 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.360 -0.244 -11.339 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.433 -1.086 -10.023 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.614 -2.436 -12.012 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.458 -3.248 -10.888 1.00 0.00 H new ATOM 347 N CYS A 23 -2.301 -2.197 -7.821 1.00 0.00 N ATOM 348 CA CYS A 23 -2.143 -2.645 -6.444 1.00 0.00 C ATOM 349 C CYS A 23 -0.854 -3.441 -6.274 1.00 0.00 C ATOM 350 O CYS A 23 -0.874 -4.671 -6.224 1.00 0.00 O ATOM 351 CB CYS A 23 -3.344 -3.497 -6.032 1.00 0.00 C ATOM 352 SG CYS A 23 -2.966 -4.768 -4.781 1.00 0.00 S ATOM 0 H CYS A 23 -3.138 -2.550 -8.284 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.088 -1.766 -5.801 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.124 -2.842 -5.644 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.750 -3.985 -6.918 1.00 0.00 H new ATOM 357 N LYS A 24 0.268 -2.732 -6.184 1.00 0.00 N ATOM 358 CA LYS A 24 1.566 -3.374 -6.018 1.00 0.00 C ATOM 359 C LYS A 24 2.528 -2.476 -5.246 1.00 0.00 C ATOM 360 O LYS A 24 2.107 -1.574 -4.518 1.00 0.00 O ATOM 361 CB LYS A 24 2.162 -3.724 -7.383 1.00 0.00 C ATOM 362 CG LYS A 24 1.774 -2.752 -8.485 1.00 0.00 C ATOM 363 CD LYS A 24 2.948 -1.876 -8.896 1.00 0.00 C ATOM 364 CE LYS A 24 4.145 -2.711 -9.322 1.00 0.00 C ATOM 365 NZ LYS A 24 4.581 -2.388 -10.709 1.00 0.00 N ATOM 0 H LYS A 24 0.303 -1.713 -6.223 1.00 0.00 H new ATOM 0 HA LYS A 24 1.418 -4.290 -5.446 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.248 -3.750 -7.300 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.840 -4.726 -7.664 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.413 -3.307 -9.351 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.952 -2.123 -8.144 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.647 -1.224 -9.716 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.231 -1.231 -8.064 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.971 -2.539 -8.632 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.891 -3.769 -9.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.399 -2.978 -10.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.801 -2.576 -11.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.848 -1.384 -10.764 1.00 0.00 H new ATOM 379 N LYS A 25 3.821 -2.731 -5.409 1.00 0.00 N ATOM 380 CA LYS A 25 4.849 -1.949 -4.732 1.00 0.00 C ATOM 381 C LYS A 25 4.902 -0.528 -5.280 1.00 0.00 C ATOM 382 O LYS A 25 5.112 -0.319 -6.475 1.00 0.00 O ATOM 383 CB LYS A 25 6.215 -2.620 -4.890 1.00 0.00 C ATOM 384 CG LYS A 25 7.286 -2.041 -3.980 1.00 0.00 C ATOM 385 CD LYS A 25 8.537 -2.905 -3.971 1.00 0.00 C ATOM 386 CE LYS A 25 9.569 -2.404 -4.969 1.00 0.00 C ATOM 387 NZ LYS A 25 10.768 -3.286 -5.019 1.00 0.00 N ATOM 0 H LYS A 25 4.183 -3.475 -6.006 1.00 0.00 H new ATOM 0 HA LYS A 25 4.595 -1.901 -3.673 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.113 -3.686 -4.685 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.540 -2.524 -5.926 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.540 -1.034 -4.311 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.895 -1.954 -2.966 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.970 -2.910 -2.971 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.271 -3.935 -4.208 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.118 -2.348 -5.960 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.873 -1.393 -4.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 11.447 -2.910 -5.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.213 -3.320 -4.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.482 -4.245 -5.301 1.00 0.00 H new ATOM 401 N VAL A 26 4.714 0.445 -4.397 1.00 0.00 N ATOM 402 CA VAL A 26 4.744 1.847 -4.784 1.00 0.00 C ATOM 403 C VAL A 26 6.159 2.398 -4.690 1.00 0.00 C ATOM 404 O VAL A 26 6.501 3.387 -5.338 1.00 0.00 O ATOM 405 CB VAL A 26 3.819 2.689 -3.889 1.00 0.00 C ATOM 406 CG1 VAL A 26 3.297 3.895 -4.648 1.00 0.00 C ATOM 407 CG2 VAL A 26 2.672 1.841 -3.361 1.00 0.00 C ATOM 0 H VAL A 26 4.539 0.286 -3.405 1.00 0.00 H new ATOM 0 HA VAL A 26 4.395 1.908 -5.815 1.00 0.00 H new ATOM 0 HB VAL A 26 4.395 3.049 -3.037 1.00 0.00 H new ATOM 0 HG11 VAL A 26 2.644 4.479 -3.999 1.00 0.00 H new ATOM 0 HG12 VAL A 26 4.135 4.513 -4.970 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.736 3.561 -5.521 1.00 0.00 H new ATOM 0 HG21 VAL A 26 2.028 2.453 -2.730 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.094 1.449 -4.198 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.071 1.012 -2.776 1.00 0.00 H new ATOM 417 N ASN A 27 6.978 1.745 -3.874 1.00 0.00 N ATOM 418 CA ASN A 27 8.360 2.156 -3.680 1.00 0.00 C ATOM 419 C ASN A 27 9.274 0.942 -3.580 1.00 0.00 C ATOM 420 O ASN A 27 9.513 0.245 -4.566 1.00 0.00 O ATOM 421 CB ASN A 27 8.483 2.997 -2.417 1.00 0.00 C ATOM 422 CG ASN A 27 7.139 3.286 -1.779 1.00 0.00 C ATOM 423 OD1 ASN A 27 6.127 3.425 -2.469 1.00 0.00 O ATOM 424 ND2 ASN A 27 7.120 3.380 -0.454 1.00 0.00 N ATOM 0 H ASN A 27 6.705 0.924 -3.334 1.00 0.00 H new ATOM 0 HA ASN A 27 8.664 2.752 -4.541 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.118 2.478 -1.699 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.977 3.938 -2.658 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.244 3.574 0.031 1.00 0.00 H new ATOM 0 HD22 ASN A 27 7.981 3.258 0.078 1.00 0.00 H new ATOM 431 N TRP A 28 9.778 0.697 -2.377 1.00 0.00 N ATOM 432 CA TRP A 28 10.661 -0.433 -2.131 1.00 0.00 C ATOM 433 C TRP A 28 10.257 -1.163 -0.856 1.00 0.00 C ATOM 434 O TRP A 28 10.714 -2.276 -0.593 1.00 0.00 O ATOM 435 CB TRP A 28 12.111 0.040 -2.020 1.00 0.00 C ATOM 436 CG TRP A 28 12.537 0.308 -0.609 1.00 0.00 C ATOM 437 CD1 TRP A 28 11.762 0.805 0.400 1.00 0.00 C ATOM 438 CD2 TRP A 28 13.837 0.093 -0.049 1.00 0.00 C ATOM 439 NE1 TRP A 28 12.501 0.913 1.552 1.00 0.00 N ATOM 440 CE2 TRP A 28 13.778 0.482 1.302 1.00 0.00 C ATOM 441 CE3 TRP A 28 15.045 -0.390 -0.559 1.00 0.00 C ATOM 442 CZ2 TRP A 28 14.880 0.401 2.149 1.00 0.00 C ATOM 443 CZ3 TRP A 28 16.138 -0.471 0.282 1.00 0.00 C ATOM 444 CH2 TRP A 28 16.050 -0.077 1.624 1.00 0.00 C ATOM 0 H TRP A 28 9.588 1.269 -1.554 1.00 0.00 H new ATOM 0 HA TRP A 28 10.575 -1.122 -2.971 1.00 0.00 H new ATOM 0 HB2 TRP A 28 12.767 -0.715 -2.454 1.00 0.00 H new ATOM 0 HB3 TRP A 28 12.236 0.948 -2.609 1.00 0.00 H new ATOM 0 HD1 TRP A 28 10.720 1.074 0.305 1.00 0.00 H new ATOM 0 HE1 TRP A 28 12.156 1.258 2.448 1.00 0.00 H new ATOM 0 HE3 TRP A 28 15.123 -0.695 -1.592 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 14.814 0.705 3.183 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 17.076 -0.844 -0.101 1.00 0.00 H new ATOM 0 HH2 TRP A 28 16.922 -0.152 2.256 1.00 0.00 H new ATOM 455 N TRP A 29 9.398 -0.527 -0.065 1.00 0.00 N ATOM 456 CA TRP A 29 8.931 -1.113 1.186 1.00 0.00 C ATOM 457 C TRP A 29 7.439 -0.860 1.383 1.00 0.00 C ATOM 458 O TRP A 29 6.741 -1.661 2.004 1.00 0.00 O ATOM 459 CB TRP A 29 9.718 -0.536 2.365 1.00 0.00 C ATOM 460 CG TRP A 29 9.022 0.609 3.037 1.00 0.00 C ATOM 461 CD1 TRP A 29 7.946 0.536 3.874 1.00 0.00 C ATOM 462 CD2 TRP A 29 9.355 1.998 2.930 1.00 0.00 C ATOM 463 NE1 TRP A 29 7.587 1.795 4.292 1.00 0.00 N ATOM 464 CE2 TRP A 29 8.437 2.708 3.727 1.00 0.00 C ATOM 465 CE3 TRP A 29 10.340 2.710 2.239 1.00 0.00 C ATOM 466 CZ2 TRP A 29 8.476 4.095 3.850 1.00 0.00 C ATOM 467 CZ3 TRP A 29 10.377 4.086 2.362 1.00 0.00 C ATOM 468 CH2 TRP A 29 9.450 4.766 3.163 1.00 0.00 C ATOM 0 H TRP A 29 9.011 0.395 -0.269 1.00 0.00 H new ATOM 0 HA TRP A 29 9.094 -2.190 1.139 1.00 0.00 H new ATOM 0 HB2 TRP A 29 9.895 -1.325 3.096 1.00 0.00 H new ATOM 0 HB3 TRP A 29 10.694 -0.203 2.013 1.00 0.00 H new ATOM 0 HD1 TRP A 29 7.449 -0.378 4.165 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.814 2.014 4.920 1.00 0.00 H new ATOM 0 HE3 TRP A 29 11.059 2.194 1.620 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 7.762 4.622 4.466 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 11.133 4.646 1.832 1.00 0.00 H new ATOM 0 HH2 TRP A 29 9.506 5.842 3.240 1.00 0.00 H new ATOM 479 N ASP A 30 6.958 0.261 0.854 1.00 0.00 N ATOM 480 CA ASP A 30 5.549 0.621 0.975 1.00 0.00 C ATOM 481 C ASP A 30 4.747 0.104 -0.213 1.00 0.00 C ATOM 482 O ASP A 30 4.914 0.573 -1.340 1.00 0.00 O ATOM 483 CB ASP A 30 5.395 2.138 1.083 1.00 0.00 C ATOM 484 CG ASP A 30 4.359 2.542 2.114 1.00 0.00 C ATOM 485 OD1 ASP A 30 4.630 2.381 3.322 1.00 0.00 O ATOM 486 OD2 ASP A 30 3.277 3.019 1.713 1.00 0.00 O ATOM 0 H ASP A 30 7.523 0.935 0.338 1.00 0.00 H new ATOM 0 HA ASP A 30 5.162 0.156 1.881 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.356 2.580 1.345 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.113 2.542 0.111 1.00 0.00 H new ATOM 491 N HIS A 31 3.872 -0.862 0.044 1.00 0.00 N ATOM 492 CA HIS A 31 3.041 -1.439 -1.000 1.00 0.00 C ATOM 493 C HIS A 31 1.680 -0.753 -1.047 1.00 0.00 C ATOM 494 O HIS A 31 0.899 -0.836 -0.099 1.00 0.00 O ATOM 495 CB HIS A 31 2.863 -2.937 -0.758 1.00 0.00 C ATOM 496 CG HIS A 31 3.973 -3.770 -1.321 1.00 0.00 C ATOM 497 ND1 HIS A 31 3.988 -4.648 -2.352 1.00 0.00 N flip ATOM 498 CD2 HIS A 31 5.255 -3.757 -0.813 1.00 0.00 C flip ATOM 499 CE1 HIS A 31 5.265 -5.143 -2.446 1.00 0.00 C flip ATOM 500 NE2 HIS A 31 6.010 -4.590 -1.507 1.00 0.00 N flip ATOM 0 H HIS A 31 3.721 -1.261 0.970 1.00 0.00 H new ATOM 0 HA HIS A 31 3.537 -1.287 -1.959 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.792 -3.118 0.315 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.919 -3.258 -1.198 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.590 -3.159 0.022 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.605 -5.868 -3.171 1.00 0.00 H new ATOM 0 HE2 HIS A 31 7.000 -4.774 -1.345 1.00 0.00 H new ATOM 509 N LYS A 32 1.401 -0.077 -2.155 1.00 0.00 N ATOM 510 CA LYS A 32 0.138 0.621 -2.330 1.00 0.00 C ATOM 511 C LYS A 32 -0.323 0.524 -3.776 1.00 0.00 C ATOM 512 O LYS A 32 -0.042 -0.456 -4.464 1.00 0.00 O ATOM 513 CB LYS A 32 0.279 2.089 -1.926 1.00 0.00 C ATOM 514 CG LYS A 32 0.907 2.287 -0.557 1.00 0.00 C ATOM 515 CD LYS A 32 2.079 3.251 -0.619 1.00 0.00 C ATOM 516 CE LYS A 32 1.733 4.590 0.009 1.00 0.00 C ATOM 517 NZ LYS A 32 0.507 5.183 -0.592 1.00 0.00 N ATOM 0 H LYS A 32 2.038 0.001 -2.948 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.607 0.150 -1.689 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.883 2.606 -2.672 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.706 2.556 -1.935 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.158 2.667 0.137 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.244 1.326 -0.167 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.936 2.817 -0.104 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.374 3.401 -1.658 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.586 4.461 1.081 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.569 5.278 -0.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.545 6.219 -0.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.451 4.920 -1.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.332 4.825 -0.093 1.00 0.00 H new ATOM 531 N CYS A 33 -1.034 1.544 -4.229 1.00 0.00 N ATOM 532 CA CYS A 33 -1.539 1.581 -5.587 1.00 0.00 C ATOM 533 C CYS A 33 -0.759 2.580 -6.434 1.00 0.00 C ATOM 534 O CYS A 33 -0.538 3.718 -6.021 1.00 0.00 O ATOM 535 CB CYS A 33 -3.012 1.963 -5.564 1.00 0.00 C ATOM 536 SG CYS A 33 -4.136 0.582 -5.209 1.00 0.00 S ATOM 0 H CYS A 33 -1.274 2.362 -3.669 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.418 0.593 -6.032 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.162 2.740 -4.815 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.279 2.394 -6.529 1.00 0.00 H new ATOM 541 N ILE A 34 -0.348 2.150 -7.621 1.00 0.00 N ATOM 542 CA ILE A 34 0.403 3.011 -8.522 1.00 0.00 C ATOM 543 C ILE A 34 -0.331 3.193 -9.845 1.00 0.00 C ATOM 544 O ILE A 34 -1.561 3.160 -9.893 1.00 0.00 O ATOM 545 CB ILE A 34 1.807 2.443 -8.796 1.00 0.00 C ATOM 546 CG1 ILE A 34 1.832 0.935 -8.542 1.00 0.00 C ATOM 547 CG2 ILE A 34 2.838 3.149 -7.930 1.00 0.00 C ATOM 548 CD1 ILE A 34 2.064 0.569 -7.093 1.00 0.00 C ATOM 0 H ILE A 34 -0.523 1.211 -7.980 1.00 0.00 H new ATOM 0 HA ILE A 34 0.501 3.979 -8.031 1.00 0.00 H new ATOM 0 HB ILE A 34 2.056 2.618 -9.843 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.886 0.504 -8.870 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.616 0.485 -9.152 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.827 2.738 -8.133 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.835 4.215 -8.156 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.593 3.001 -6.878 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.069 -0.516 -6.988 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.023 0.970 -6.766 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.267 0.989 -6.480 1.00 0.00 H new