USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 275 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0202) 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+ -127:sc= -9.63! (180deg=-13.1!) USER MOD Single : A 25 LYS NZ :NH3+ 178:sc= 1.26 (180deg=1.21) USER MOD Single : A 27 ASN : amide:sc= -9.17! C(o=-9.2!,f=-20!) USER MOD Single : A 31 HIS : no HD1:sc= -13.2! C(o=-13!,f=-9!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -14.410 -8.847 -4.799 1.00 0.00 N HETATM 2 CA PCA A 1 -13.704 -7.991 -3.861 1.00 0.00 C HETATM 3 CB PCA A 1 -12.249 -8.501 -3.867 1.00 0.00 C HETATM 4 CG PCA A 1 -12.351 -9.900 -4.487 1.00 0.00 C HETATM 5 CD PCA A 1 -13.666 -9.858 -5.235 1.00 0.00 C HETATM 6 OE PCA A 1 -14.010 -10.708 -6.054 1.00 0.00 O HETATM 7 C PCA A 1 -13.795 -6.518 -4.275 1.00 0.00 C HETATM 8 O PCA A 1 -14.312 -6.184 -5.337 1.00 0.00 O HETATM 0 H2 PCA A 1 -14.331 -9.838 -4.492 1.00 0.00 H new HETATM 0 HA PCA A 1 -14.137 -8.036 -2.862 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -11.600 -7.851 -4.453 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -11.835 -8.540 -2.859 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -11.515 -10.105 -5.156 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -12.347 -10.679 -3.724 1.00 0.00 H new ATOM 15 N GLN A 2 -13.296 -5.639 -3.402 1.00 0.00 N ATOM 16 CA GLN A 2 -13.334 -4.204 -3.660 1.00 0.00 C ATOM 17 C GLN A 2 -12.018 -3.724 -4.262 1.00 0.00 C ATOM 18 O GLN A 2 -10.965 -4.320 -4.037 1.00 0.00 O ATOM 19 CB GLN A 2 -13.624 -3.440 -2.367 1.00 0.00 C ATOM 20 CG GLN A 2 -13.314 -4.233 -1.108 1.00 0.00 C ATOM 21 CD GLN A 2 -14.039 -3.700 0.111 1.00 0.00 C ATOM 22 OE1 GLN A 2 -13.632 -2.700 0.702 1.00 0.00 O ATOM 23 NE2 GLN A 2 -15.122 -4.367 0.496 1.00 0.00 N ATOM 0 H GLN A 2 -12.864 -5.898 -2.515 1.00 0.00 H new ATOM 0 HA GLN A 2 -14.133 -4.010 -4.376 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -13.039 -2.520 -2.360 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -14.675 -3.150 -2.354 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -13.590 -5.276 -1.263 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -12.240 -4.212 -0.925 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -15.425 -5.191 -0.023 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -15.651 -4.055 1.310 1.00 0.00 H new ATOM 32 N CYS A 3 -12.085 -2.640 -5.030 1.00 0.00 N ATOM 33 CA CYS A 3 -10.900 -2.077 -5.664 1.00 0.00 C ATOM 34 C CYS A 3 -9.963 -1.467 -4.630 1.00 0.00 C ATOM 35 O CYS A 3 -10.028 -1.786 -3.443 1.00 0.00 O ATOM 36 CB CYS A 3 -11.293 -0.994 -6.669 1.00 0.00 C ATOM 37 SG CYS A 3 -11.408 0.669 -5.936 1.00 0.00 S ATOM 0 H CYS A 3 -12.949 -2.135 -5.228 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.388 -2.890 -6.178 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.562 -0.977 -7.477 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -12.254 -1.254 -7.114 1.00 0.00 H new ATOM 42 N VAL A 4 -9.105 -0.569 -5.100 1.00 0.00 N ATOM 43 CA VAL A 4 -8.158 0.123 -4.240 1.00 0.00 C ATOM 44 C VAL A 4 -7.818 1.484 -4.824 1.00 0.00 C ATOM 45 O VAL A 4 -7.408 1.593 -5.980 1.00 0.00 O ATOM 46 CB VAL A 4 -6.860 -0.677 -4.045 1.00 0.00 C ATOM 47 CG1 VAL A 4 -6.035 -0.088 -2.912 1.00 0.00 C ATOM 48 CG2 VAL A 4 -7.177 -2.137 -3.779 1.00 0.00 C ATOM 0 H VAL A 4 -9.048 -0.302 -6.083 1.00 0.00 H new ATOM 0 HA VAL A 4 -8.636 0.238 -3.267 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.271 -0.614 -4.960 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -5.120 -0.667 -2.789 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.781 0.946 -3.146 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.612 -0.119 -1.988 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.249 -2.692 -3.643 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.784 -2.219 -2.878 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.726 -2.550 -4.625 1.00 0.00 H new ATOM 58 N LYS A 5 -8.005 2.517 -4.022 1.00 0.00 N ATOM 59 CA LYS A 5 -7.735 3.877 -4.454 1.00 0.00 C ATOM 60 C LYS A 5 -6.247 4.199 -4.366 1.00 0.00 C ATOM 61 O LYS A 5 -5.559 3.753 -3.449 1.00 0.00 O ATOM 62 CB LYS A 5 -8.529 4.862 -3.602 1.00 0.00 C ATOM 63 CG LYS A 5 -9.432 5.778 -4.412 1.00 0.00 C ATOM 64 CD LYS A 5 -10.900 5.458 -4.182 1.00 0.00 C ATOM 65 CE LYS A 5 -11.366 5.927 -2.814 1.00 0.00 C ATOM 66 NZ LYS A 5 -12.333 7.055 -2.913 1.00 0.00 N ATOM 0 H LYS A 5 -8.344 2.439 -3.063 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.042 3.968 -5.496 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -9.137 4.305 -2.889 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.834 5.470 -3.023 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -9.238 6.816 -4.140 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -9.198 5.677 -5.472 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -11.503 5.934 -4.955 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -11.057 4.383 -4.272 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -11.831 5.096 -2.284 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -10.504 6.239 -2.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -12.626 7.345 -1.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -11.882 7.858 -3.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -13.167 6.751 -3.454 1.00 0.00 H new ATOM 80 N LYS A 6 -5.758 4.980 -5.324 1.00 0.00 N ATOM 81 CA LYS A 6 -4.351 5.364 -5.347 1.00 0.00 C ATOM 82 C LYS A 6 -3.951 6.004 -4.022 1.00 0.00 C ATOM 83 O LYS A 6 -4.719 6.764 -3.432 1.00 0.00 O ATOM 84 CB LYS A 6 -4.082 6.332 -6.500 1.00 0.00 C ATOM 85 CG LYS A 6 -2.782 7.106 -6.351 1.00 0.00 C ATOM 86 CD LYS A 6 -1.749 6.661 -7.372 1.00 0.00 C ATOM 87 CE LYS A 6 -0.773 7.779 -7.703 1.00 0.00 C ATOM 88 NZ LYS A 6 0.012 8.203 -6.510 1.00 0.00 N ATOM 0 H LYS A 6 -6.313 5.358 -6.092 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.752 4.466 -5.496 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.058 5.773 -7.435 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.910 7.038 -6.572 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.976 8.172 -6.469 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.386 6.964 -5.345 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.201 5.801 -6.986 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.253 6.335 -8.282 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.092 7.446 -8.486 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.321 8.634 -8.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.701 8.931 -6.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.631 8.592 -5.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.515 7.383 -6.116 1.00 0.00 H new ATOM 102 N ASP A 7 -2.748 5.685 -3.555 1.00 0.00 N ATOM 103 CA ASP A 7 -2.249 6.223 -2.295 1.00 0.00 C ATOM 104 C ASP A 7 -2.550 5.263 -1.150 1.00 0.00 C ATOM 105 O ASP A 7 -1.957 5.355 -0.075 1.00 0.00 O ATOM 106 CB ASP A 7 -2.872 7.591 -2.010 1.00 0.00 C ATOM 107 CG ASP A 7 -2.604 8.069 -0.596 1.00 0.00 C ATOM 108 OD1 ASP A 7 -1.456 7.921 -0.128 1.00 0.00 O ATOM 109 OD2 ASP A 7 -3.542 8.591 0.042 1.00 0.00 O ATOM 0 H ASP A 7 -2.101 5.056 -4.031 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.169 6.342 -2.379 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.478 8.321 -2.717 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.948 7.538 -2.174 1.00 0.00 H new ATOM 114 N GLU A 8 -3.470 4.337 -1.395 1.00 0.00 N ATOM 115 CA GLU A 8 -3.845 3.350 -0.391 1.00 0.00 C ATOM 116 C GLU A 8 -2.975 2.107 -0.518 1.00 0.00 C ATOM 117 O GLU A 8 -2.641 1.683 -1.623 1.00 0.00 O ATOM 118 CB GLU A 8 -5.320 2.974 -0.539 1.00 0.00 C ATOM 119 CG GLU A 8 -6.268 4.146 -0.342 1.00 0.00 C ATOM 120 CD GLU A 8 -7.724 3.728 -0.360 1.00 0.00 C ATOM 121 OE1 GLU A 8 -8.100 2.850 0.444 1.00 0.00 O ATOM 122 OE2 GLU A 8 -8.489 4.277 -1.182 1.00 0.00 O ATOM 0 H GLU A 8 -3.969 4.250 -2.280 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.691 3.787 0.596 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.481 2.550 -1.530 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.562 2.195 0.184 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -6.045 4.633 0.608 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -6.096 4.883 -1.126 1.00 0.00 H new ATOM 129 N LEU A 9 -2.605 1.530 0.618 1.00 0.00 N ATOM 130 CA LEU A 9 -1.768 0.343 0.632 1.00 0.00 C ATOM 131 C LEU A 9 -2.417 -0.798 -0.145 1.00 0.00 C ATOM 132 O LEU A 9 -3.451 -0.616 -0.788 1.00 0.00 O ATOM 133 CB LEU A 9 -1.503 -0.079 2.074 1.00 0.00 C ATOM 134 CG LEU A 9 -0.556 0.836 2.857 1.00 0.00 C ATOM 135 CD1 LEU A 9 0.770 0.140 3.114 1.00 0.00 C ATOM 136 CD2 LEU A 9 -0.336 2.149 2.119 1.00 0.00 C ATOM 0 H LEU A 9 -2.873 1.868 1.542 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.822 0.580 0.145 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.455 -0.128 2.602 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.088 -1.087 2.071 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.020 1.060 3.818 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.429 0.806 3.671 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.598 -0.768 3.692 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.236 -0.118 2.163 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.340 2.781 2.695 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.101 1.948 1.141 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.291 2.659 1.992 1.00 0.00 H new ATOM 148 N CYS A 10 -1.799 -1.972 -0.087 1.00 0.00 N ATOM 149 CA CYS A 10 -2.308 -3.140 -0.788 1.00 0.00 C ATOM 150 C CYS A 10 -1.279 -4.260 -0.765 1.00 0.00 C ATOM 151 O CYS A 10 -0.270 -4.172 -0.065 1.00 0.00 O ATOM 152 CB CYS A 10 -2.647 -2.785 -2.235 1.00 0.00 C ATOM 153 SG CYS A 10 -3.957 -3.816 -2.969 1.00 0.00 S ATOM 0 H CYS A 10 -0.942 -2.138 0.441 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.213 -3.477 -0.282 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.955 -1.740 -2.278 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.745 -2.877 -2.841 1.00 0.00 H new ATOM 158 N ILE A 11 -1.534 -5.312 -1.531 1.00 0.00 N ATOM 159 CA ILE A 11 -0.623 -6.438 -1.588 1.00 0.00 C ATOM 160 C ILE A 11 -0.633 -7.089 -2.968 1.00 0.00 C ATOM 161 O ILE A 11 -1.651 -7.621 -3.410 1.00 0.00 O ATOM 162 CB ILE A 11 -0.988 -7.487 -0.529 1.00 0.00 C ATOM 163 CG1 ILE A 11 -1.624 -6.812 0.688 1.00 0.00 C ATOM 164 CG2 ILE A 11 0.245 -8.274 -0.118 1.00 0.00 C ATOM 165 CD1 ILE A 11 -2.282 -7.784 1.644 1.00 0.00 C ATOM 0 H ILE A 11 -2.363 -5.406 -2.118 1.00 0.00 H new ATOM 0 HA ILE A 11 0.378 -6.056 -1.387 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.712 -8.180 -0.958 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.858 -6.251 1.223 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.367 -6.091 0.347 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.030 -9.014 0.634 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.661 -8.779 -0.990 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.989 -7.594 0.297 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.711 -7.235 2.482 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.071 -8.328 1.124 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.538 -8.489 2.015 1.00 0.00 H new ATOM 177 N PRO A 12 0.511 -7.051 -3.666 1.00 0.00 N ATOM 178 CA PRO A 12 0.647 -7.636 -5.004 1.00 0.00 C ATOM 179 C PRO A 12 0.486 -9.153 -4.994 1.00 0.00 C ATOM 180 O PRO A 12 1.066 -9.855 -5.821 1.00 0.00 O ATOM 181 CB PRO A 12 2.069 -7.252 -5.425 1.00 0.00 C ATOM 182 CG PRO A 12 2.790 -6.991 -4.147 1.00 0.00 C ATOM 183 CD PRO A 12 1.764 -6.434 -3.202 1.00 0.00 C ATOM 0 HA PRO A 12 -0.123 -7.272 -5.684 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.544 -8.054 -5.990 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.067 -6.370 -6.065 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.228 -7.907 -3.752 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.607 -6.285 -4.297 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.984 -6.698 -2.167 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.720 -5.346 -3.251 1.00 0.00 H new ATOM 191 N TYR A 13 -0.305 -9.650 -4.050 1.00 0.00 N ATOM 192 CA TYR A 13 -0.546 -11.083 -3.926 1.00 0.00 C ATOM 193 C TYR A 13 -1.685 -11.352 -2.950 1.00 0.00 C ATOM 194 O TYR A 13 -1.764 -12.428 -2.355 1.00 0.00 O ATOM 195 CB TYR A 13 0.721 -11.797 -3.454 1.00 0.00 C ATOM 196 CG TYR A 13 1.805 -11.873 -4.505 1.00 0.00 C ATOM 197 CD1 TYR A 13 1.634 -12.634 -5.654 1.00 0.00 C ATOM 198 CD2 TYR A 13 3.000 -11.184 -4.348 1.00 0.00 C ATOM 199 CE1 TYR A 13 2.622 -12.707 -6.617 1.00 0.00 C ATOM 200 CE2 TYR A 13 3.995 -11.251 -5.305 1.00 0.00 C ATOM 201 CZ TYR A 13 3.802 -12.014 -6.437 1.00 0.00 C ATOM 202 OH TYR A 13 4.790 -12.084 -7.392 1.00 0.00 O ATOM 0 H TYR A 13 -0.791 -9.080 -3.358 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.826 -11.468 -4.907 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.113 -11.281 -2.578 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.462 -12.808 -3.139 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.712 -13.178 -5.797 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.155 -10.585 -3.463 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.472 -13.303 -7.505 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.919 -10.709 -5.167 1.00 0.00 H new ATOM 0 HH TYR A 13 5.554 -11.538 -7.113 1.00 0.00 H new ATOM 212 N TYR A 14 -2.561 -10.367 -2.785 1.00 0.00 N ATOM 213 CA TYR A 14 -3.691 -10.497 -1.876 1.00 0.00 C ATOM 214 C TYR A 14 -4.880 -9.669 -2.351 1.00 0.00 C ATOM 215 O TYR A 14 -6.032 -10.026 -2.109 1.00 0.00 O ATOM 216 CB TYR A 14 -3.289 -10.053 -0.469 1.00 0.00 C ATOM 217 CG TYR A 14 -3.183 -11.190 0.520 1.00 0.00 C ATOM 218 CD1 TYR A 14 -4.314 -11.879 0.937 1.00 0.00 C ATOM 219 CD2 TYR A 14 -1.953 -11.572 1.038 1.00 0.00 C ATOM 220 CE1 TYR A 14 -4.222 -12.918 1.841 1.00 0.00 C ATOM 221 CE2 TYR A 14 -1.851 -12.610 1.943 1.00 0.00 C ATOM 222 CZ TYR A 14 -2.989 -13.280 2.342 1.00 0.00 C ATOM 223 OH TYR A 14 -2.893 -14.315 3.244 1.00 0.00 O ATOM 0 H TYR A 14 -2.509 -9.471 -3.269 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.986 -11.546 -1.858 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.330 -9.537 -0.520 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.019 -9.332 -0.103 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.281 -11.597 0.548 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.061 -11.048 0.728 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -5.111 -13.445 2.154 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.886 -12.896 2.336 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.955 -14.443 3.497 1.00 0.00 H new ATOM 233 N LEU A 15 -4.591 -8.558 -3.017 1.00 0.00 N ATOM 234 CA LEU A 15 -5.640 -7.675 -3.510 1.00 0.00 C ATOM 235 C LEU A 15 -5.174 -6.895 -4.736 1.00 0.00 C ATOM 236 O LEU A 15 -4.005 -6.954 -5.115 1.00 0.00 O ATOM 237 CB LEU A 15 -6.065 -6.710 -2.403 1.00 0.00 C ATOM 238 CG LEU A 15 -5.466 -7.013 -1.030 1.00 0.00 C ATOM 239 CD1 LEU A 15 -4.278 -6.105 -0.750 1.00 0.00 C ATOM 240 CD2 LEU A 15 -6.520 -6.868 0.057 1.00 0.00 C ATOM 0 H LEU A 15 -3.642 -8.248 -3.228 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.492 -8.287 -3.805 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.782 -5.698 -2.693 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.152 -6.726 -2.322 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.114 -8.045 -1.030 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.866 -6.337 0.232 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.513 -6.262 -1.510 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.602 -5.065 -0.771 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.075 -7.088 1.027 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.905 -5.848 0.057 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.337 -7.564 -0.133 1.00 0.00 H new ATOM 252 N ASP A 16 -6.099 -6.163 -5.350 1.00 0.00 N ATOM 253 CA ASP A 16 -5.787 -5.369 -6.532 1.00 0.00 C ATOM 254 C ASP A 16 -6.405 -3.979 -6.425 1.00 0.00 C ATOM 255 O ASP A 16 -7.327 -3.759 -5.640 1.00 0.00 O ATOM 256 CB ASP A 16 -6.296 -6.070 -7.792 1.00 0.00 C ATOM 257 CG ASP A 16 -7.473 -6.982 -7.511 1.00 0.00 C ATOM 258 OD1 ASP A 16 -7.300 -7.957 -6.750 1.00 0.00 O ATOM 259 OD2 ASP A 16 -8.569 -6.720 -8.051 1.00 0.00 O ATOM 0 H ASP A 16 -7.071 -6.104 -5.048 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.704 -5.265 -6.597 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -6.588 -5.321 -8.528 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -5.486 -6.652 -8.233 1.00 0.00 H new ATOM 264 N CYS A 17 -5.890 -3.041 -7.214 1.00 0.00 N ATOM 265 CA CYS A 17 -6.390 -1.677 -7.202 1.00 0.00 C ATOM 266 C CYS A 17 -7.525 -1.503 -8.203 1.00 0.00 C ATOM 267 O CYS A 17 -7.698 -2.318 -9.110 1.00 0.00 O ATOM 268 CB CYS A 17 -5.256 -0.706 -7.521 1.00 0.00 C ATOM 269 SG CYS A 17 -3.830 -0.843 -6.401 1.00 0.00 S ATOM 0 H CYS A 17 -5.126 -3.204 -7.869 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.779 -1.462 -6.207 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.920 -0.879 -8.543 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.641 0.313 -7.480 1.00 0.00 H new ATOM 274 N CYS A 18 -8.301 -0.439 -8.029 1.00 0.00 N ATOM 275 CA CYS A 18 -9.423 -0.161 -8.913 1.00 0.00 C ATOM 276 C CYS A 18 -8.980 -0.173 -10.371 1.00 0.00 C ATOM 277 O CYS A 18 -9.163 -1.164 -11.078 1.00 0.00 O ATOM 278 CB CYS A 18 -10.051 1.189 -8.570 1.00 0.00 C ATOM 279 SG CYS A 18 -9.886 1.670 -6.824 1.00 0.00 S ATOM 0 H CYS A 18 -8.172 0.245 -7.283 1.00 0.00 H new ATOM 0 HA CYS A 18 -10.167 -0.944 -8.770 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.592 1.958 -9.191 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -11.110 1.160 -8.828 1.00 0.00 H new ATOM 284 N GLU A 19 -8.397 0.934 -10.814 1.00 0.00 N ATOM 285 CA GLU A 19 -7.925 1.055 -12.190 1.00 0.00 C ATOM 286 C GLU A 19 -7.724 2.518 -12.569 1.00 0.00 C ATOM 287 O GLU A 19 -8.497 3.388 -12.168 1.00 0.00 O ATOM 288 CB GLU A 19 -8.919 0.399 -13.150 1.00 0.00 C ATOM 289 CG GLU A 19 -8.286 -0.085 -14.445 1.00 0.00 C ATOM 290 CD GLU A 19 -8.226 -1.598 -14.534 1.00 0.00 C ATOM 291 OE1 GLU A 19 -7.470 -2.209 -13.749 1.00 0.00 O ATOM 292 OE2 GLU A 19 -8.934 -2.171 -15.388 1.00 0.00 O ATOM 0 H GLU A 19 -8.239 1.763 -10.240 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.965 0.544 -12.266 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.392 -0.446 -12.649 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -9.708 1.113 -13.386 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.854 0.303 -15.290 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.277 0.320 -14.526 1.00 0.00 H new ATOM 299 N PRO A 20 -6.673 2.806 -13.351 1.00 0.00 N ATOM 300 CA PRO A 20 -5.744 1.791 -13.838 1.00 0.00 C ATOM 301 C PRO A 20 -4.635 1.491 -12.834 1.00 0.00 C ATOM 302 O PRO A 20 -3.764 0.658 -13.087 1.00 0.00 O ATOM 303 CB PRO A 20 -5.171 2.443 -15.092 1.00 0.00 C ATOM 304 CG PRO A 20 -5.175 3.906 -14.793 1.00 0.00 C ATOM 305 CD PRO A 20 -6.310 4.154 -13.826 1.00 0.00 C ATOM 0 HA PRO A 20 -6.228 0.830 -14.014 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.163 2.084 -15.300 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.777 2.216 -15.969 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.224 4.214 -14.359 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.312 4.486 -15.706 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.000 4.798 -13.003 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.151 4.645 -14.315 1.00 0.00 H new ATOM 313 N LEU A 21 -4.674 2.175 -11.696 1.00 0.00 N ATOM 314 CA LEU A 21 -3.673 1.984 -10.652 1.00 0.00 C ATOM 315 C LEU A 21 -3.265 0.518 -10.551 1.00 0.00 C ATOM 316 O LEU A 21 -3.881 -0.352 -11.167 1.00 0.00 O ATOM 317 CB LEU A 21 -4.211 2.476 -9.308 1.00 0.00 C ATOM 318 CG LEU A 21 -4.771 3.899 -9.320 1.00 0.00 C ATOM 319 CD1 LEU A 21 -5.579 4.166 -8.062 1.00 0.00 C ATOM 320 CD2 LEU A 21 -3.645 4.913 -9.459 1.00 0.00 C ATOM 0 H LEU A 21 -5.389 2.868 -11.472 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.790 2.567 -10.915 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.995 1.795 -8.976 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.410 2.423 -8.571 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.434 4.001 -10.179 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.969 5.183 -8.089 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.408 3.461 -8.006 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.940 4.046 -7.187 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.061 5.920 -9.466 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.957 4.810 -8.620 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.109 4.736 -10.391 1.00 0.00 H new ATOM 332 N GLU A 22 -2.221 0.250 -9.774 1.00 0.00 N ATOM 333 CA GLU A 22 -1.730 -1.112 -9.600 1.00 0.00 C ATOM 334 C GLU A 22 -1.533 -1.444 -8.124 1.00 0.00 C ATOM 335 O GLU A 22 -0.794 -0.758 -7.416 1.00 0.00 O ATOM 336 CB GLU A 22 -0.413 -1.299 -10.355 1.00 0.00 C ATOM 337 CG GLU A 22 -0.281 -2.659 -11.021 1.00 0.00 C ATOM 338 CD GLU A 22 0.699 -2.649 -12.177 1.00 0.00 C ATOM 339 OE1 GLU A 22 0.334 -2.148 -13.262 1.00 0.00 O ATOM 340 OE2 GLU A 22 1.832 -3.143 -11.999 1.00 0.00 O ATOM 0 H GLU A 22 -1.699 0.957 -9.256 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.478 -1.792 -10.006 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.326 -0.522 -11.114 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.416 -1.161 -9.661 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.042 -3.392 -10.282 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.259 -2.980 -11.381 1.00 0.00 H new ATOM 347 N CYS A 23 -2.193 -2.504 -7.668 1.00 0.00 N ATOM 348 CA CYS A 23 -2.087 -2.933 -6.279 1.00 0.00 C ATOM 349 C CYS A 23 -0.767 -3.658 -6.042 1.00 0.00 C ATOM 350 O CYS A 23 -0.737 -4.877 -5.877 1.00 0.00 O ATOM 351 CB CYS A 23 -3.258 -3.848 -5.919 1.00 0.00 C ATOM 352 SG CYS A 23 -2.991 -4.852 -4.423 1.00 0.00 S ATOM 0 H CYS A 23 -2.807 -3.082 -8.241 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.118 -2.049 -5.642 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.151 -3.238 -5.779 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.455 -4.514 -6.759 1.00 0.00 H new ATOM 357 N LYS A 24 0.325 -2.901 -6.032 1.00 0.00 N ATOM 358 CA LYS A 24 1.647 -3.475 -5.822 1.00 0.00 C ATOM 359 C LYS A 24 2.580 -2.473 -5.152 1.00 0.00 C ATOM 360 O LYS A 24 2.135 -1.476 -4.585 1.00 0.00 O ATOM 361 CB LYS A 24 2.242 -3.925 -7.155 1.00 0.00 C ATOM 362 CG LYS A 24 3.121 -2.874 -7.811 1.00 0.00 C ATOM 363 CD LYS A 24 2.296 -1.872 -8.603 1.00 0.00 C ATOM 364 CE LYS A 24 2.944 -1.555 -9.942 1.00 0.00 C ATOM 365 NZ LYS A 24 2.213 -0.480 -10.669 1.00 0.00 N ATOM 0 H LYS A 24 0.320 -1.890 -6.167 1.00 0.00 H new ATOM 0 HA LYS A 24 1.540 -4.338 -5.164 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.829 -4.830 -6.995 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.432 -4.186 -7.836 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.696 -2.350 -7.047 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.838 -3.360 -8.472 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.295 -2.271 -8.767 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.183 -0.954 -8.026 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.978 -1.248 -9.782 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.970 -2.456 -10.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.979 -0.807 -11.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.337 -0.249 -10.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.812 0.368 -10.729 1.00 0.00 H new ATOM 379 N LYS A 25 3.879 -2.745 -5.228 1.00 0.00 N ATOM 380 CA LYS A 25 4.880 -1.868 -4.636 1.00 0.00 C ATOM 381 C LYS A 25 4.791 -0.465 -5.224 1.00 0.00 C ATOM 382 O LYS A 25 4.905 -0.279 -6.436 1.00 0.00 O ATOM 383 CB LYS A 25 6.281 -2.439 -4.861 1.00 0.00 C ATOM 384 CG LYS A 25 7.382 -1.633 -4.192 1.00 0.00 C ATOM 385 CD LYS A 25 8.606 -2.490 -3.910 1.00 0.00 C ATOM 386 CE LYS A 25 8.349 -3.470 -2.777 1.00 0.00 C ATOM 387 NZ LYS A 25 9.588 -4.187 -2.369 1.00 0.00 N ATOM 0 H LYS A 25 4.262 -3.567 -5.695 1.00 0.00 H new ATOM 0 HA LYS A 25 4.686 -1.806 -3.565 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.312 -3.462 -4.485 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.477 -2.487 -5.932 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.662 -0.796 -4.832 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.009 -1.210 -3.259 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.884 -3.038 -4.811 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.450 -1.849 -3.654 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.941 -2.934 -1.920 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.596 -4.195 -3.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.376 -4.820 -1.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.945 -4.746 -3.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.310 -3.496 -2.080 1.00 0.00 H new ATOM 401 N VAL A 26 4.589 0.521 -4.356 1.00 0.00 N ATOM 402 CA VAL A 26 4.489 1.907 -4.783 1.00 0.00 C ATOM 403 C VAL A 26 5.862 2.561 -4.801 1.00 0.00 C ATOM 404 O VAL A 26 6.086 3.552 -5.495 1.00 0.00 O ATOM 405 CB VAL A 26 3.565 2.707 -3.850 1.00 0.00 C ATOM 406 CG1 VAL A 26 2.937 3.872 -4.594 1.00 0.00 C ATOM 407 CG2 VAL A 26 2.498 1.805 -3.253 1.00 0.00 C ATOM 0 H VAL A 26 4.491 0.382 -3.350 1.00 0.00 H new ATOM 0 HA VAL A 26 4.069 1.911 -5.789 1.00 0.00 H new ATOM 0 HB VAL A 26 4.163 3.110 -3.032 1.00 0.00 H new ATOM 0 HG11 VAL A 26 2.286 4.427 -3.918 1.00 0.00 H new ATOM 0 HG12 VAL A 26 3.721 4.531 -4.966 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.352 3.495 -5.433 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.854 2.389 -2.596 1.00 0.00 H new ATOM 0 HG22 VAL A 26 1.900 1.370 -4.054 1.00 0.00 H new ATOM 0 HG23 VAL A 26 2.973 1.008 -2.681 1.00 0.00 H new ATOM 417 N ASN A 27 6.780 1.988 -4.030 1.00 0.00 N ATOM 418 CA ASN A 27 8.140 2.498 -3.945 1.00 0.00 C ATOM 419 C ASN A 27 9.144 1.352 -3.949 1.00 0.00 C ATOM 420 O ASN A 27 9.479 0.808 -5.001 1.00 0.00 O ATOM 421 CB ASN A 27 8.314 3.331 -2.682 1.00 0.00 C ATOM 422 CG ASN A 27 6.997 3.837 -2.128 1.00 0.00 C ATOM 423 OD1 ASN A 27 5.977 3.833 -2.818 1.00 0.00 O ATOM 424 ND2 ASN A 27 7.012 4.279 -0.876 1.00 0.00 N ATOM 0 H ASN A 27 6.604 1.166 -3.453 1.00 0.00 H new ATOM 0 HA ASN A 27 8.323 3.128 -4.816 1.00 0.00 H new ATOM 0 HB2 ASN A 27 8.816 2.731 -1.923 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.963 4.180 -2.898 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.156 4.633 -0.450 1.00 0.00 H new ATOM 0 HD22 ASN A 27 7.880 4.264 -0.340 1.00 0.00 H new ATOM 431 N TRP A 28 9.616 0.989 -2.763 1.00 0.00 N ATOM 432 CA TRP A 28 10.579 -0.095 -2.620 1.00 0.00 C ATOM 433 C TRP A 28 10.285 -0.917 -1.370 1.00 0.00 C ATOM 434 O TRP A 28 10.715 -2.066 -1.256 1.00 0.00 O ATOM 435 CB TRP A 28 12.002 0.461 -2.558 1.00 0.00 C ATOM 436 CG TRP A 28 12.481 0.700 -1.159 1.00 0.00 C ATOM 437 CD1 TRP A 28 11.753 1.198 -0.118 1.00 0.00 C ATOM 438 CD2 TRP A 28 13.795 0.451 -0.648 1.00 0.00 C ATOM 439 NE1 TRP A 28 12.534 1.275 1.010 1.00 0.00 N ATOM 440 CE2 TRP A 28 13.791 0.822 0.711 1.00 0.00 C ATOM 441 CE3 TRP A 28 14.975 -0.051 -1.206 1.00 0.00 C ATOM 442 CZ2 TRP A 28 14.920 0.706 1.517 1.00 0.00 C ATOM 443 CZ3 TRP A 28 16.095 -0.164 -0.404 1.00 0.00 C ATOM 444 CH2 TRP A 28 16.060 0.213 0.945 1.00 0.00 C ATOM 0 H TRP A 28 9.347 1.431 -1.884 1.00 0.00 H new ATOM 0 HA TRP A 28 10.491 -0.745 -3.491 1.00 0.00 H new ATOM 0 HB2 TRP A 28 12.679 -0.235 -3.053 1.00 0.00 H new ATOM 0 HB3 TRP A 28 12.044 1.397 -3.115 1.00 0.00 H new ATOM 0 HD1 TRP A 28 10.714 1.489 -0.173 1.00 0.00 H new ATOM 0 HE1 TRP A 28 12.227 1.614 1.922 1.00 0.00 H new ATOM 0 HE3 TRP A 28 15.010 -0.345 -2.245 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 14.896 0.995 2.557 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 17.012 -0.549 -0.824 1.00 0.00 H new ATOM 0 HH2 TRP A 28 16.952 0.112 1.546 1.00 0.00 H new ATOM 455 N TRP A 29 9.551 -0.321 -0.436 1.00 0.00 N ATOM 456 CA TRP A 29 9.200 -0.997 0.808 1.00 0.00 C ATOM 457 C TRP A 29 7.703 -0.889 1.082 1.00 0.00 C ATOM 458 O TRP A 29 7.100 -1.795 1.659 1.00 0.00 O ATOM 459 CB TRP A 29 9.988 -0.399 1.976 1.00 0.00 C ATOM 460 CG TRP A 29 9.245 0.682 2.702 1.00 0.00 C ATOM 461 CD1 TRP A 29 8.180 0.523 3.540 1.00 0.00 C ATOM 462 CD2 TRP A 29 9.510 2.089 2.650 1.00 0.00 C ATOM 463 NE1 TRP A 29 7.767 1.744 4.014 1.00 0.00 N ATOM 464 CE2 TRP A 29 8.568 2.721 3.483 1.00 0.00 C ATOM 465 CE3 TRP A 29 10.454 2.874 1.981 1.00 0.00 C ATOM 466 CZ2 TRP A 29 8.543 4.102 3.664 1.00 0.00 C ATOM 467 CZ3 TRP A 29 10.427 4.244 2.162 1.00 0.00 C ATOM 468 CH2 TRP A 29 9.478 4.846 2.998 1.00 0.00 C ATOM 0 H TRP A 29 9.188 0.629 -0.517 1.00 0.00 H new ATOM 0 HA TRP A 29 9.457 -2.051 0.706 1.00 0.00 H new ATOM 0 HB2 TRP A 29 10.240 -1.193 2.680 1.00 0.00 H new ATOM 0 HB3 TRP A 29 10.929 0.005 1.602 1.00 0.00 H new ATOM 0 HD1 TRP A 29 7.728 -0.425 3.793 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.990 1.899 4.657 1.00 0.00 H new ATOM 0 HE3 TRP A 29 11.190 2.419 1.335 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 7.812 4.569 4.307 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 11.150 4.861 1.650 1.00 0.00 H new ATOM 0 HH2 TRP A 29 9.485 5.919 3.119 1.00 0.00 H new ATOM 479 N ASP A 30 7.107 0.225 0.665 1.00 0.00 N ATOM 480 CA ASP A 30 5.681 0.451 0.868 1.00 0.00 C ATOM 481 C ASP A 30 4.872 -0.081 -0.311 1.00 0.00 C ATOM 482 O ASP A 30 5.086 0.319 -1.455 1.00 0.00 O ATOM 483 CB ASP A 30 5.400 1.942 1.060 1.00 0.00 C ATOM 484 CG ASP A 30 4.482 2.210 2.236 1.00 0.00 C ATOM 485 OD1 ASP A 30 3.293 1.833 2.159 1.00 0.00 O ATOM 486 OD2 ASP A 30 4.951 2.797 3.234 1.00 0.00 O ATOM 0 H ASP A 30 7.590 0.984 0.185 1.00 0.00 H new ATOM 0 HA ASP A 30 5.379 -0.087 1.767 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.342 2.470 1.210 1.00 0.00 H new ATOM 0 HB3 ASP A 30 4.950 2.344 0.152 1.00 0.00 H new ATOM 491 N HIS A 31 3.942 -0.985 -0.022 1.00 0.00 N ATOM 492 CA HIS A 31 3.101 -1.572 -1.053 1.00 0.00 C ATOM 493 C HIS A 31 1.708 -0.952 -1.036 1.00 0.00 C ATOM 494 O HIS A 31 0.956 -1.118 -0.075 1.00 0.00 O ATOM 495 CB HIS A 31 2.999 -3.083 -0.846 1.00 0.00 C ATOM 496 CG HIS A 31 4.087 -3.856 -1.521 1.00 0.00 C ATOM 497 ND1 HIS A 31 5.347 -4.014 -0.982 1.00 0.00 N ATOM 498 CD2 HIS A 31 4.098 -4.523 -2.698 1.00 0.00 C ATOM 499 CE1 HIS A 31 6.085 -4.742 -1.801 1.00 0.00 C ATOM 500 NE2 HIS A 31 5.350 -5.064 -2.849 1.00 0.00 N ATOM 0 H HIS A 31 3.753 -1.326 0.920 1.00 0.00 H new ATOM 0 HA HIS A 31 3.556 -1.370 -2.022 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.022 -3.297 0.223 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.035 -3.428 -1.219 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.274 -4.613 -3.390 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.115 -5.025 -1.640 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.662 -5.624 -3.642 1.00 0.00 H new ATOM 509 N LYS A 32 1.369 -0.238 -2.104 1.00 0.00 N ATOM 510 CA LYS A 32 0.069 0.404 -2.215 1.00 0.00 C ATOM 511 C LYS A 32 -0.423 0.375 -3.657 1.00 0.00 C ATOM 512 O LYS A 32 -0.151 -0.567 -4.406 1.00 0.00 O ATOM 513 CB LYS A 32 0.144 1.851 -1.722 1.00 0.00 C ATOM 514 CG LYS A 32 1.009 2.031 -0.485 1.00 0.00 C ATOM 515 CD LYS A 32 0.959 3.461 0.024 1.00 0.00 C ATOM 516 CE LYS A 32 2.301 3.901 0.586 1.00 0.00 C ATOM 517 NZ LYS A 32 3.109 4.641 -0.422 1.00 0.00 N ATOM 0 H LYS A 32 1.981 -0.090 -2.907 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.636 -0.147 -1.592 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.535 2.478 -2.523 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.864 2.204 -1.504 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.671 1.353 0.298 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.039 1.762 -0.718 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.668 4.127 -0.788 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.195 3.547 0.796 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.139 4.535 1.458 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.856 3.027 0.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.016 4.924 0.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.285 4.028 -1.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.590 5.489 -0.728 1.00 0.00 H new ATOM 531 N CYS A 33 -1.155 1.413 -4.033 1.00 0.00 N ATOM 532 CA CYS A 33 -1.701 1.527 -5.370 1.00 0.00 C ATOM 533 C CYS A 33 -0.956 2.589 -6.174 1.00 0.00 C ATOM 534 O CYS A 33 -0.825 3.732 -5.738 1.00 0.00 O ATOM 535 CB CYS A 33 -3.179 1.886 -5.275 1.00 0.00 C ATOM 536 SG CYS A 33 -4.267 0.471 -4.921 1.00 0.00 S ATOM 0 H CYS A 33 -1.385 2.195 -3.420 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.584 0.573 -5.883 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.310 2.635 -4.494 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.491 2.345 -6.213 1.00 0.00 H new ATOM 541 N ILE A 34 -0.470 2.204 -7.349 1.00 0.00 N ATOM 542 CA ILE A 34 0.260 3.126 -8.208 1.00 0.00 C ATOM 543 C ILE A 34 -0.399 3.246 -9.578 1.00 0.00 C ATOM 544 O ILE A 34 -1.611 3.080 -9.710 1.00 0.00 O ATOM 545 CB ILE A 34 1.721 2.680 -8.392 1.00 0.00 C ATOM 546 CG1 ILE A 34 1.868 1.194 -8.061 1.00 0.00 C ATOM 547 CG2 ILE A 34 2.644 3.518 -7.519 1.00 0.00 C ATOM 548 CD1 ILE A 34 1.539 0.860 -6.622 1.00 0.00 C ATOM 0 H ILE A 34 -0.569 1.262 -7.727 1.00 0.00 H new ATOM 0 HA ILE A 34 0.241 4.098 -7.715 1.00 0.00 H new ATOM 0 HB ILE A 34 2.004 2.830 -9.434 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.216 0.618 -8.717 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.891 0.882 -8.273 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.674 3.191 -7.660 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.555 4.568 -7.798 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.365 3.396 -6.472 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.665 -0.210 -6.459 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.208 1.409 -5.959 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.507 1.140 -6.410 1.00 0.00 H new ATOM 560 N GLY A 35 0.408 3.536 -10.592 1.00 0.00 N ATOM 561 CA GLY A 35 -0.115 3.674 -11.937 1.00 0.00 C ATOM 562 C GLY A 35 0.269 2.511 -12.831 1.00 0.00 C ATOM 563 O GLY A 35 -0.107 2.528 -14.022 1.00 0.00 O ATOM 564 OXT GLY A 35 0.945 1.582 -12.340 1.00 0.00 O ATOM 0 H GLY A 35 1.414 3.678 -10.506 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.201 3.752 -11.895 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.255 4.602 -12.374 1.00 0.00 H new TER 568 GLY A 35