USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=7 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=-8.66e-05 (180deg=-8.66e-05) USER MOD Single : A 2 GLN : amide:sc= -0.15 X(o=-0.15,f=-0.00044) USER MOD Single : A 5 LYS NZ :NH3+ -175:sc= -0.939 (180deg=-1.22!) USER MOD Single : A 6 LYS NZ :NH3+ 159:sc= 1.27 (180deg=1.14) 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+ 171:sc= 1.11 (180deg=1.05) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -11.7! C(o=-12!,f=-24!) USER MOD Single : A 31 HIS :FLIP no HD1:sc= -9.41! C(o=-13!,f=-9.4!) USER MOD Single : A 32 LYS NZ :NH3+ 169:sc= 0.0755 (180deg=0.0526) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -12.812 -8.440 -2.083 1.00 0.00 N HETATM 2 CA PCA A 1 -13.024 -8.529 -3.516 1.00 0.00 C HETATM 3 CB PCA A 1 -14.196 -9.513 -3.684 1.00 0.00 C HETATM 4 CG PCA A 1 -14.203 -10.297 -2.366 1.00 0.00 C HETATM 5 CD PCA A 1 -13.461 -9.386 -1.408 1.00 0.00 C HETATM 6 OE PCA A 1 -13.404 -9.577 -0.194 1.00 0.00 O HETATM 7 C PCA A 1 -13.335 -7.157 -4.122 1.00 0.00 C HETATM 8 O PCA A 1 -14.134 -7.031 -5.047 1.00 0.00 O HETATM 0 H2 PCA A 1 -12.604 -9.386 -1.703 1.00 0.00 H new HETATM 0 HA PCA A 1 -12.134 -8.875 -4.041 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -15.139 -8.990 -3.844 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -14.047 -10.171 -4.540 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -15.218 -10.498 -2.024 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -13.705 -11.261 -2.470 1.00 0.00 H new ATOM 15 N GLN A 2 -12.698 -6.121 -3.568 1.00 0.00 N ATOM 16 CA GLN A 2 -12.915 -4.756 -4.033 1.00 0.00 C ATOM 17 C GLN A 2 -11.631 -4.156 -4.587 1.00 0.00 C ATOM 18 O GLN A 2 -10.555 -4.744 -4.477 1.00 0.00 O ATOM 19 CB GLN A 2 -13.447 -3.881 -2.899 1.00 0.00 C ATOM 20 CG GLN A 2 -13.362 -2.391 -3.190 1.00 0.00 C ATOM 21 CD GLN A 2 -13.508 -1.544 -1.940 1.00 0.00 C ATOM 22 OE1 GLN A 2 -14.395 -0.697 -1.850 1.00 0.00 O ATOM 23 NE2 GLN A 2 -12.632 -1.771 -0.967 1.00 0.00 N ATOM 0 H GLN A 2 -12.031 -6.205 -2.800 1.00 0.00 H new ATOM 0 HA GLN A 2 -13.655 -4.791 -4.833 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -14.486 -4.146 -2.703 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -12.886 -4.098 -1.990 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -12.405 -2.171 -3.664 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -14.141 -2.119 -3.902 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -11.912 -2.484 -1.085 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -12.679 -1.232 -0.102 1.00 0.00 H new ATOM 32 N CYS A 3 -11.761 -2.980 -5.183 1.00 0.00 N ATOM 33 CA CYS A 3 -10.621 -2.283 -5.765 1.00 0.00 C ATOM 34 C CYS A 3 -9.751 -1.646 -4.686 1.00 0.00 C ATOM 35 O CYS A 3 -9.763 -2.061 -3.528 1.00 0.00 O ATOM 36 CB CYS A 3 -11.097 -1.188 -6.720 1.00 0.00 C ATOM 37 SG CYS A 3 -11.343 0.423 -5.911 1.00 0.00 S ATOM 0 H CYS A 3 -12.648 -2.486 -5.277 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.031 -3.022 -6.308 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.368 -1.075 -7.523 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -12.034 -1.501 -7.181 1.00 0.00 H new ATOM 42 N VAL A 4 -9.010 -0.619 -5.089 1.00 0.00 N ATOM 43 CA VAL A 4 -8.136 0.115 -4.187 1.00 0.00 C ATOM 44 C VAL A 4 -7.840 1.496 -4.754 1.00 0.00 C ATOM 45 O VAL A 4 -7.452 1.631 -5.914 1.00 0.00 O ATOM 46 CB VAL A 4 -6.808 -0.621 -3.944 1.00 0.00 C ATOM 47 CG1 VAL A 4 -5.978 0.110 -2.899 1.00 0.00 C ATOM 48 CG2 VAL A 4 -7.060 -2.062 -3.526 1.00 0.00 C ATOM 0 H VAL A 4 -9.000 -0.274 -6.049 1.00 0.00 H new ATOM 0 HA VAL A 4 -8.658 0.202 -3.234 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.246 -0.635 -4.878 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -5.042 -0.424 -2.739 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.764 1.121 -3.246 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.533 0.158 -1.962 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.107 -2.564 -3.359 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.644 -2.077 -2.606 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.610 -2.578 -4.313 1.00 0.00 H new ATOM 58 N LYS A 5 -8.036 2.517 -3.935 1.00 0.00 N ATOM 59 CA LYS A 5 -7.803 3.888 -4.357 1.00 0.00 C ATOM 60 C LYS A 5 -6.312 4.203 -4.406 1.00 0.00 C ATOM 61 O LYS A 5 -5.523 3.638 -3.647 1.00 0.00 O ATOM 62 CB LYS A 5 -8.508 4.853 -3.411 1.00 0.00 C ATOM 63 CG LYS A 5 -9.469 5.802 -4.110 1.00 0.00 C ATOM 64 CD LYS A 5 -10.916 5.419 -3.848 1.00 0.00 C ATOM 65 CE LYS A 5 -11.810 5.785 -5.022 1.00 0.00 C ATOM 66 NZ LYS A 5 -11.035 6.379 -6.146 1.00 0.00 N ATOM 0 H LYS A 5 -8.357 2.421 -2.972 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.209 4.006 -5.362 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -9.057 4.280 -2.664 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.758 5.437 -2.877 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -9.292 6.821 -3.764 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -9.277 5.792 -5.183 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -10.982 4.347 -3.660 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -11.270 5.923 -2.949 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -12.332 4.895 -5.372 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -12.571 6.492 -4.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -11.689 6.692 -6.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -10.490 7.194 -5.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -10.384 5.666 -6.534 1.00 0.00 H new ATOM 80 N LYS A 6 -5.932 5.112 -5.298 1.00 0.00 N ATOM 81 CA LYS A 6 -4.535 5.506 -5.439 1.00 0.00 C ATOM 82 C LYS A 6 -4.017 6.118 -4.142 1.00 0.00 C ATOM 83 O LYS A 6 -4.717 6.891 -3.488 1.00 0.00 O ATOM 84 CB LYS A 6 -4.376 6.502 -6.589 1.00 0.00 C ATOM 85 CG LYS A 6 -3.031 7.210 -6.600 1.00 0.00 C ATOM 86 CD LYS A 6 -2.103 6.628 -7.654 1.00 0.00 C ATOM 87 CE LYS A 6 -0.678 7.126 -7.478 1.00 0.00 C ATOM 88 NZ LYS A 6 0.025 6.418 -6.372 1.00 0.00 N ATOM 0 H LYS A 6 -6.571 5.589 -5.934 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.949 4.614 -5.662 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.508 5.976 -7.535 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.169 7.247 -6.525 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.180 8.273 -6.792 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.566 7.125 -5.618 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.119 5.540 -7.594 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.464 6.898 -8.647 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.127 6.985 -8.408 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.690 8.197 -7.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.053 6.508 -6.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.248 6.839 -5.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.238 5.412 -6.381 1.00 0.00 H new ATOM 102 N ASP A 7 -2.790 5.767 -3.774 1.00 0.00 N ATOM 103 CA ASP A 7 -2.184 6.281 -2.550 1.00 0.00 C ATOM 104 C ASP A 7 -2.455 5.344 -1.379 1.00 0.00 C ATOM 105 O ASP A 7 -1.832 5.456 -0.323 1.00 0.00 O ATOM 106 CB ASP A 7 -2.725 7.678 -2.237 1.00 0.00 C ATOM 107 CG ASP A 7 -2.207 8.728 -3.201 1.00 0.00 C ATOM 108 OD1 ASP A 7 -2.007 8.396 -4.389 1.00 0.00 O ATOM 109 OD2 ASP A 7 -2.002 9.881 -2.769 1.00 0.00 O ATOM 0 H ASP A 7 -2.196 5.130 -4.304 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.107 6.343 -2.703 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.814 7.660 -2.275 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -2.446 7.953 -1.220 1.00 0.00 H new ATOM 114 N GLU A 8 -3.385 4.416 -1.574 1.00 0.00 N ATOM 115 CA GLU A 8 -3.736 3.454 -0.536 1.00 0.00 C ATOM 116 C GLU A 8 -2.861 2.211 -0.645 1.00 0.00 C ATOM 117 O GLU A 8 -2.400 1.861 -1.730 1.00 0.00 O ATOM 118 CB GLU A 8 -5.213 3.069 -0.641 1.00 0.00 C ATOM 119 CG GLU A 8 -6.152 4.089 -0.016 1.00 0.00 C ATOM 120 CD GLU A 8 -6.640 3.670 1.357 1.00 0.00 C ATOM 121 OE1 GLU A 8 -6.133 2.657 1.885 1.00 0.00 O ATOM 122 OE2 GLU A 8 -7.529 4.355 1.905 1.00 0.00 O ATOM 0 H GLU A 8 -3.910 4.309 -2.442 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.564 3.918 0.435 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.474 2.943 -1.692 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.364 2.104 -0.157 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -5.640 5.048 0.062 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -7.010 4.238 -0.672 1.00 0.00 H new ATOM 129 N LEU A 9 -2.627 1.554 0.484 1.00 0.00 N ATOM 130 CA LEU A 9 -1.799 0.360 0.514 1.00 0.00 C ATOM 131 C LEU A 9 -2.458 -0.799 -0.228 1.00 0.00 C ATOM 132 O LEU A 9 -3.536 -0.652 -0.803 1.00 0.00 O ATOM 133 CB LEU A 9 -1.520 -0.030 1.961 1.00 0.00 C ATOM 134 CG LEU A 9 -0.564 0.901 2.711 1.00 0.00 C ATOM 135 CD1 LEU A 9 0.805 0.255 2.854 1.00 0.00 C ATOM 136 CD2 LEU A 9 -0.448 2.242 1.999 1.00 0.00 C ATOM 0 H LEU A 9 -3.001 1.830 1.392 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.860 0.582 0.007 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.466 -0.065 2.501 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.107 -1.039 1.976 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.970 1.077 3.707 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.472 0.931 3.390 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.711 -0.678 3.410 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.215 0.049 1.865 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.236 2.888 2.549 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.067 2.086 0.990 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.430 2.713 1.948 1.00 0.00 H new ATOM 148 N CYS A 10 -1.791 -1.949 -0.214 1.00 0.00 N ATOM 149 CA CYS A 10 -2.292 -3.140 -0.887 1.00 0.00 C ATOM 150 C CYS A 10 -1.230 -4.226 -0.895 1.00 0.00 C ATOM 151 O CYS A 10 -0.129 -4.032 -0.383 1.00 0.00 O ATOM 152 CB CYS A 10 -2.684 -2.812 -2.324 1.00 0.00 C ATOM 153 SG CYS A 10 -3.840 -4.003 -3.073 1.00 0.00 S ATOM 0 H CYS A 10 -0.897 -2.080 0.259 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.169 -3.494 -0.345 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.136 -1.820 -2.348 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.781 -2.766 -2.934 1.00 0.00 H new ATOM 158 N ILE A 11 -1.558 -5.365 -1.488 1.00 0.00 N ATOM 159 CA ILE A 11 -0.618 -6.464 -1.563 1.00 0.00 C ATOM 160 C ILE A 11 -0.655 -7.133 -2.933 1.00 0.00 C ATOM 161 O ILE A 11 -1.663 -7.723 -3.322 1.00 0.00 O ATOM 162 CB ILE A 11 -0.899 -7.513 -0.476 1.00 0.00 C ATOM 163 CG1 ILE A 11 -1.578 -6.862 0.730 1.00 0.00 C ATOM 164 CG2 ILE A 11 0.391 -8.198 -0.055 1.00 0.00 C ATOM 165 CD1 ILE A 11 -2.108 -7.860 1.736 1.00 0.00 C ATOM 0 H ILE A 11 -2.463 -5.548 -1.921 1.00 0.00 H new ATOM 0 HA ILE A 11 0.375 -6.044 -1.402 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.572 -8.266 -0.886 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.866 -6.202 1.225 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.401 -6.238 0.381 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.175 -8.938 0.715 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.839 -8.692 -0.917 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.085 -7.456 0.339 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.576 -7.328 2.564 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.844 -8.504 1.256 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.286 -8.468 2.114 1.00 0.00 H new ATOM 177 N PRO A 12 0.453 -7.044 -3.683 1.00 0.00 N ATOM 178 CA PRO A 12 0.561 -7.636 -5.021 1.00 0.00 C ATOM 179 C PRO A 12 0.391 -9.151 -4.999 1.00 0.00 C ATOM 180 O PRO A 12 0.854 -9.852 -5.899 1.00 0.00 O ATOM 181 CB PRO A 12 1.979 -7.266 -5.473 1.00 0.00 C ATOM 182 CG PRO A 12 2.384 -6.130 -4.598 1.00 0.00 C ATOM 183 CD PRO A 12 1.689 -6.353 -3.287 1.00 0.00 C ATOM 0 HA PRO A 12 -0.219 -7.268 -5.687 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.660 -8.110 -5.363 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.995 -6.978 -6.524 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.466 -6.104 -4.467 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.093 -5.176 -5.037 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.291 -6.958 -2.609 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.480 -5.413 -2.776 1.00 0.00 H new ATOM 191 N TYR A 13 -0.278 -9.649 -3.966 1.00 0.00 N ATOM 192 CA TYR A 13 -0.513 -11.080 -3.822 1.00 0.00 C ATOM 193 C TYR A 13 -1.669 -11.343 -2.865 1.00 0.00 C ATOM 194 O TYR A 13 -1.901 -12.478 -2.450 1.00 0.00 O ATOM 195 CB TYR A 13 0.752 -11.779 -3.321 1.00 0.00 C ATOM 196 CG TYR A 13 1.993 -11.427 -4.111 1.00 0.00 C ATOM 197 CD1 TYR A 13 2.709 -10.270 -3.835 1.00 0.00 C ATOM 198 CD2 TYR A 13 2.447 -12.253 -5.133 1.00 0.00 C ATOM 199 CE1 TYR A 13 3.843 -9.944 -4.554 1.00 0.00 C ATOM 200 CE2 TYR A 13 3.580 -11.934 -5.856 1.00 0.00 C ATOM 201 CZ TYR A 13 4.274 -10.779 -5.564 1.00 0.00 C ATOM 202 OH TYR A 13 5.402 -10.458 -6.283 1.00 0.00 O ATOM 0 H TYR A 13 -0.668 -9.081 -3.214 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.775 -11.482 -4.801 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.911 -11.517 -2.275 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.601 -12.858 -3.360 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.374 -9.614 -3.045 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.905 -13.158 -5.365 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.389 -9.040 -4.327 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.921 -12.586 -6.646 1.00 0.00 H new ATOM 0 HH TYR A 13 5.569 -11.151 -6.956 1.00 0.00 H new ATOM 212 N TYR A 14 -2.392 -10.283 -2.519 1.00 0.00 N ATOM 213 CA TYR A 14 -3.526 -10.393 -1.611 1.00 0.00 C ATOM 214 C TYR A 14 -4.733 -9.636 -2.153 1.00 0.00 C ATOM 215 O TYR A 14 -5.872 -10.084 -2.020 1.00 0.00 O ATOM 216 CB TYR A 14 -3.153 -9.854 -0.229 1.00 0.00 C ATOM 217 CG TYR A 14 -2.871 -10.935 0.789 1.00 0.00 C ATOM 218 CD1 TYR A 14 -3.739 -12.006 0.953 1.00 0.00 C ATOM 219 CD2 TYR A 14 -1.735 -10.883 1.589 1.00 0.00 C ATOM 220 CE1 TYR A 14 -3.485 -12.996 1.882 1.00 0.00 C ATOM 221 CE2 TYR A 14 -1.474 -11.869 2.522 1.00 0.00 C ATOM 222 CZ TYR A 14 -2.352 -12.922 2.665 1.00 0.00 C ATOM 223 OH TYR A 14 -2.095 -13.904 3.593 1.00 0.00 O ATOM 0 H TYR A 14 -2.212 -9.337 -2.855 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.789 -11.447 -1.525 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.273 -9.217 -0.322 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.965 -9.225 0.137 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.629 -12.066 0.343 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.045 -10.059 1.480 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -4.170 -13.823 1.995 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.587 -11.815 3.136 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.257 -13.702 4.060 1.00 0.00 H new ATOM 233 N LEU A 15 -4.475 -8.484 -2.765 1.00 0.00 N ATOM 234 CA LEU A 15 -5.540 -7.663 -3.327 1.00 0.00 C ATOM 235 C LEU A 15 -5.042 -6.866 -4.529 1.00 0.00 C ATOM 236 O LEU A 15 -3.860 -6.911 -4.870 1.00 0.00 O ATOM 237 CB LEU A 15 -6.089 -6.708 -2.264 1.00 0.00 C ATOM 238 CG LEU A 15 -5.694 -7.045 -0.826 1.00 0.00 C ATOM 239 CD1 LEU A 15 -4.223 -6.742 -0.591 1.00 0.00 C ATOM 240 CD2 LEU A 15 -6.564 -6.278 0.156 1.00 0.00 C ATOM 0 H LEU A 15 -3.538 -8.099 -2.884 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.337 -8.328 -3.660 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.746 -5.699 -2.492 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.177 -6.698 -2.333 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.852 -8.111 -0.665 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.961 -6.988 0.438 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.615 -7.337 -1.273 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.037 -5.683 -0.769 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.270 -6.529 1.175 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.437 -5.207 -0.005 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.609 -6.547 0.003 1.00 0.00 H new ATOM 252 N ASP A 16 -5.953 -6.137 -5.165 1.00 0.00 N ATOM 253 CA ASP A 16 -5.612 -5.326 -6.327 1.00 0.00 C ATOM 254 C ASP A 16 -6.259 -3.950 -6.232 1.00 0.00 C ATOM 255 O ASP A 16 -7.183 -3.742 -5.445 1.00 0.00 O ATOM 256 CB ASP A 16 -6.057 -6.025 -7.613 1.00 0.00 C ATOM 257 CG ASP A 16 -6.110 -7.532 -7.462 1.00 0.00 C ATOM 258 OD1 ASP A 16 -5.068 -8.187 -7.671 1.00 0.00 O ATOM 259 OD2 ASP A 16 -7.195 -8.057 -7.136 1.00 0.00 O ATOM 0 H ASP A 16 -6.935 -6.092 -4.894 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.529 -5.200 -6.349 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -7.041 -5.657 -7.902 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -5.371 -5.767 -8.420 1.00 0.00 H new ATOM 264 N CYS A 17 -5.770 -3.010 -7.034 1.00 0.00 N ATOM 265 CA CYS A 17 -6.301 -1.657 -7.035 1.00 0.00 C ATOM 266 C CYS A 17 -7.443 -1.519 -8.035 1.00 0.00 C ATOM 267 O CYS A 17 -7.690 -2.420 -8.838 1.00 0.00 O ATOM 268 CB CYS A 17 -5.189 -0.664 -7.362 1.00 0.00 C ATOM 269 SG CYS A 17 -3.885 -0.574 -6.095 1.00 0.00 S ATOM 0 H CYS A 17 -5.006 -3.163 -7.692 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.695 -1.440 -6.042 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.738 -0.940 -8.315 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.626 0.326 -7.491 1.00 0.00 H new ATOM 274 N CYS A 18 -8.141 -0.390 -7.977 1.00 0.00 N ATOM 275 CA CYS A 18 -9.261 -0.142 -8.875 1.00 0.00 C ATOM 276 C CYS A 18 -8.792 -0.058 -10.323 1.00 0.00 C ATOM 277 O CYS A 18 -8.627 -1.078 -10.993 1.00 0.00 O ATOM 278 CB CYS A 18 -9.980 1.150 -8.488 1.00 0.00 C ATOM 279 SG CYS A 18 -9.881 1.567 -6.720 1.00 0.00 S ATOM 0 H CYS A 18 -7.951 0.366 -7.319 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.955 -0.978 -8.783 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.559 1.972 -9.067 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -11.029 1.066 -8.770 1.00 0.00 H new ATOM 284 N GLU A 19 -8.580 1.163 -10.802 1.00 0.00 N ATOM 285 CA GLU A 19 -8.133 1.380 -12.172 1.00 0.00 C ATOM 286 C GLU A 19 -8.045 2.871 -12.486 1.00 0.00 C ATOM 287 O GLU A 19 -8.826 3.671 -11.969 1.00 0.00 O ATOM 288 CB GLU A 19 -9.085 0.695 -13.154 1.00 0.00 C ATOM 289 CG GLU A 19 -8.768 0.985 -14.613 1.00 0.00 C ATOM 290 CD GLU A 19 -9.468 0.032 -15.562 1.00 0.00 C ATOM 291 OE1 GLU A 19 -10.610 0.332 -15.970 1.00 0.00 O ATOM 292 OE2 GLU A 19 -8.874 -1.014 -15.898 1.00 0.00 O ATOM 0 H GLU A 19 -8.711 2.018 -10.261 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.139 0.946 -12.277 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.049 -0.382 -12.990 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -10.105 1.016 -12.942 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.062 2.008 -14.849 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.691 0.919 -14.767 1.00 0.00 H new ATOM 299 N PRO A 20 -7.089 3.259 -13.341 1.00 0.00 N ATOM 300 CA PRO A 20 -6.154 2.322 -13.965 1.00 0.00 C ATOM 301 C PRO A 20 -5.013 1.931 -13.031 1.00 0.00 C ATOM 302 O PRO A 20 -4.139 1.145 -13.397 1.00 0.00 O ATOM 303 CB PRO A 20 -5.623 3.116 -15.155 1.00 0.00 C ATOM 304 CG PRO A 20 -5.670 4.537 -14.706 1.00 0.00 C ATOM 305 CD PRO A 20 -6.846 4.649 -13.769 1.00 0.00 C ATOM 0 HA PRO A 20 -6.630 1.379 -14.235 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.608 2.814 -15.412 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.237 2.959 -16.042 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.744 4.816 -14.202 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.785 5.209 -15.556 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.621 5.295 -12.921 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.717 5.072 -14.269 1.00 0.00 H new ATOM 313 N LEU A 21 -5.026 2.486 -11.823 1.00 0.00 N ATOM 314 CA LEU A 21 -3.992 2.196 -10.837 1.00 0.00 C ATOM 315 C LEU A 21 -3.709 0.700 -10.766 1.00 0.00 C ATOM 316 O LEU A 21 -4.479 -0.114 -11.276 1.00 0.00 O ATOM 317 CB LEU A 21 -4.410 2.712 -9.459 1.00 0.00 C ATOM 318 CG LEU A 21 -5.054 4.100 -9.455 1.00 0.00 C ATOM 319 CD1 LEU A 21 -5.880 4.299 -8.195 1.00 0.00 C ATOM 320 CD2 LEU A 21 -3.988 5.181 -9.571 1.00 0.00 C ATOM 0 H LEU A 21 -5.742 3.139 -11.504 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.080 2.706 -11.147 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.110 2.002 -9.019 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.531 2.734 -8.814 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.717 4.176 -10.317 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.331 5.291 -8.208 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.665 3.544 -8.152 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.237 4.204 -7.320 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.463 6.162 -9.567 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.301 5.107 -8.728 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.436 5.049 -10.502 1.00 0.00 H new ATOM 332 N GLU A 22 -2.598 0.344 -10.129 1.00 0.00 N ATOM 333 CA GLU A 22 -2.212 -1.053 -9.989 1.00 0.00 C ATOM 334 C GLU A 22 -1.800 -1.362 -8.553 1.00 0.00 C ATOM 335 O GLU A 22 -0.865 -0.763 -8.021 1.00 0.00 O ATOM 336 CB GLU A 22 -1.064 -1.386 -10.943 1.00 0.00 C ATOM 337 CG GLU A 22 -0.809 -2.877 -11.090 1.00 0.00 C ATOM 338 CD GLU A 22 0.455 -3.181 -11.870 1.00 0.00 C ATOM 339 OE1 GLU A 22 0.593 -2.668 -12.999 1.00 0.00 O ATOM 340 OE2 GLU A 22 1.307 -3.932 -11.349 1.00 0.00 O ATOM 0 H GLU A 22 -1.950 1.005 -9.702 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.075 -1.669 -10.242 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.284 -0.965 -11.924 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.154 -0.904 -10.586 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.738 -3.328 -10.100 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.660 -3.339 -11.591 1.00 0.00 H new ATOM 347 N CYS A 23 -2.505 -2.302 -7.933 1.00 0.00 N ATOM 348 CA CYS A 23 -2.218 -2.696 -6.559 1.00 0.00 C ATOM 349 C CYS A 23 -0.873 -3.409 -6.470 1.00 0.00 C ATOM 350 O CYS A 23 -0.806 -4.637 -6.522 1.00 0.00 O ATOM 351 CB CYS A 23 -3.330 -3.608 -6.035 1.00 0.00 C ATOM 352 SG CYS A 23 -2.819 -4.710 -4.679 1.00 0.00 S ATOM 0 H CYS A 23 -3.281 -2.806 -8.362 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.171 -1.797 -5.945 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.159 -2.990 -5.692 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.705 -4.215 -6.859 1.00 0.00 H new ATOM 357 N LYS A 24 0.199 -2.632 -6.343 1.00 0.00 N ATOM 358 CA LYS A 24 1.541 -3.192 -6.255 1.00 0.00 C ATOM 359 C LYS A 24 2.431 -2.342 -5.355 1.00 0.00 C ATOM 360 O LYS A 24 1.945 -1.511 -4.590 1.00 0.00 O ATOM 361 CB LYS A 24 2.164 -3.278 -7.645 1.00 0.00 C ATOM 362 CG LYS A 24 3.213 -2.208 -7.895 1.00 0.00 C ATOM 363 CD LYS A 24 2.970 -1.477 -9.203 1.00 0.00 C ATOM 364 CE LYS A 24 4.027 -1.820 -10.241 1.00 0.00 C ATOM 365 NZ LYS A 24 3.987 -3.259 -10.623 1.00 0.00 N ATOM 0 H LYS A 24 0.163 -1.614 -6.299 1.00 0.00 H new ATOM 0 HA LYS A 24 1.461 -4.190 -5.825 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.618 -4.261 -7.773 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.378 -3.190 -8.395 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.207 -1.493 -7.072 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.202 -2.665 -7.912 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.984 -1.737 -9.588 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.970 -0.402 -9.025 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.877 -1.205 -11.128 1.00 0.00 H new ATOM 0 HE3 LYS A 24 5.014 -1.577 -9.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.614 -3.420 -11.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.304 -3.840 -9.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.014 -3.523 -10.879 1.00 0.00 H new ATOM 379 N LYS A 25 3.739 -2.553 -5.462 1.00 0.00 N ATOM 380 CA LYS A 25 4.705 -1.803 -4.668 1.00 0.00 C ATOM 381 C LYS A 25 4.870 -0.390 -5.211 1.00 0.00 C ATOM 382 O LYS A 25 5.122 -0.194 -6.400 1.00 0.00 O ATOM 383 CB LYS A 25 6.056 -2.521 -4.664 1.00 0.00 C ATOM 384 CG LYS A 25 7.213 -1.639 -4.223 1.00 0.00 C ATOM 385 CD LYS A 25 8.527 -2.403 -4.227 1.00 0.00 C ATOM 386 CE LYS A 25 8.740 -3.136 -5.541 1.00 0.00 C ATOM 387 NZ LYS A 25 10.180 -3.203 -5.913 1.00 0.00 N ATOM 0 H LYS A 25 4.155 -3.239 -6.092 1.00 0.00 H new ATOM 0 HA LYS A 25 4.331 -1.740 -3.646 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.997 -3.385 -4.003 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.260 -2.899 -5.666 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.289 -0.778 -4.887 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.018 -1.254 -3.222 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.352 -1.711 -4.057 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.536 -3.118 -3.404 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.338 -4.146 -5.462 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.184 -2.632 -6.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.282 -3.711 -6.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.558 -2.239 -6.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.707 -3.706 -5.171 1.00 0.00 H new ATOM 401 N VAL A 26 4.728 0.589 -4.328 1.00 0.00 N ATOM 402 CA VAL A 26 4.864 1.987 -4.708 1.00 0.00 C ATOM 403 C VAL A 26 6.313 2.430 -4.583 1.00 0.00 C ATOM 404 O VAL A 26 6.741 3.395 -5.217 1.00 0.00 O ATOM 405 CB VAL A 26 3.988 2.893 -3.824 1.00 0.00 C ATOM 406 CG1 VAL A 26 3.376 4.016 -4.646 1.00 0.00 C ATOM 407 CG2 VAL A 26 2.906 2.078 -3.133 1.00 0.00 C ATOM 0 H VAL A 26 4.518 0.439 -3.341 1.00 0.00 H new ATOM 0 HA VAL A 26 4.536 2.078 -5.744 1.00 0.00 H new ATOM 0 HB VAL A 26 4.620 3.341 -3.057 1.00 0.00 H new ATOM 0 HG11 VAL A 26 2.761 4.645 -4.002 1.00 0.00 H new ATOM 0 HG12 VAL A 26 4.170 4.617 -5.089 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.758 3.592 -5.437 1.00 0.00 H new ATOM 0 HG21 VAL A 26 2.296 2.735 -2.512 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.276 1.600 -3.883 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.369 1.315 -2.508 1.00 0.00 H new ATOM 417 N ASN A 27 7.064 1.710 -3.759 1.00 0.00 N ATOM 418 CA ASN A 27 8.470 2.013 -3.540 1.00 0.00 C ATOM 419 C ASN A 27 9.297 0.734 -3.478 1.00 0.00 C ATOM 420 O ASN A 27 9.523 0.077 -4.495 1.00 0.00 O ATOM 421 CB ASN A 27 8.641 2.804 -2.249 1.00 0.00 C ATOM 422 CG ASN A 27 7.320 3.295 -1.689 1.00 0.00 C ATOM 423 OD1 ASN A 27 6.303 3.307 -2.383 1.00 0.00 O ATOM 424 ND2 ASN A 27 7.329 3.704 -0.425 1.00 0.00 N ATOM 0 H ASN A 27 6.720 0.909 -3.230 1.00 0.00 H new ATOM 0 HA ASN A 27 8.824 2.613 -4.378 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.137 2.179 -1.507 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.293 3.658 -2.433 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.470 4.045 0.007 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.195 3.677 0.114 1.00 0.00 H new ATOM 431 N TRP A 28 9.742 0.386 -2.277 1.00 0.00 N ATOM 432 CA TRP A 28 10.539 -0.815 -2.072 1.00 0.00 C ATOM 433 C TRP A 28 10.036 -1.587 -0.860 1.00 0.00 C ATOM 434 O TRP A 28 10.284 -2.785 -0.726 1.00 0.00 O ATOM 435 CB TRP A 28 12.011 -0.451 -1.877 1.00 0.00 C ATOM 436 CG TRP A 28 12.391 -0.309 -0.434 1.00 0.00 C ATOM 437 CD1 TRP A 28 11.715 0.389 0.523 1.00 0.00 C ATOM 438 CD2 TRP A 28 13.533 -0.880 0.215 1.00 0.00 C ATOM 439 NE1 TRP A 28 12.364 0.288 1.729 1.00 0.00 N ATOM 440 CE2 TRP A 28 13.483 -0.485 1.566 1.00 0.00 C ATOM 441 CE3 TRP A 28 14.590 -1.687 -0.213 1.00 0.00 C ATOM 442 CZ2 TRP A 28 14.452 -0.871 2.490 1.00 0.00 C ATOM 443 CZ3 TRP A 28 15.550 -2.068 0.705 1.00 0.00 C ATOM 444 CH2 TRP A 28 15.476 -1.661 2.043 1.00 0.00 C ATOM 0 H TRP A 28 9.563 0.922 -1.428 1.00 0.00 H new ATOM 0 HA TRP A 28 10.443 -1.444 -2.957 1.00 0.00 H new ATOM 0 HB2 TRP A 28 12.634 -1.218 -2.338 1.00 0.00 H new ATOM 0 HB3 TRP A 28 12.221 0.484 -2.396 1.00 0.00 H new ATOM 0 HD1 TRP A 28 10.802 0.941 0.357 1.00 0.00 H new ATOM 0 HE1 TRP A 28 12.062 0.718 2.603 1.00 0.00 H new ATOM 0 HE3 TRP A 28 14.656 -2.007 -1.242 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 14.397 -0.558 3.522 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 16.372 -2.691 0.385 1.00 0.00 H new ATOM 0 HH2 TRP A 28 16.242 -1.977 2.736 1.00 0.00 H new ATOM 455 N TRP A 29 9.333 -0.888 0.024 1.00 0.00 N ATOM 456 CA TRP A 29 8.796 -1.500 1.232 1.00 0.00 C ATOM 457 C TRP A 29 7.307 -1.201 1.378 1.00 0.00 C ATOM 458 O TRP A 29 6.548 -2.021 1.895 1.00 0.00 O ATOM 459 CB TRP A 29 9.548 -0.989 2.461 1.00 0.00 C ATOM 460 CG TRP A 29 8.880 0.181 3.116 1.00 0.00 C ATOM 461 CD1 TRP A 29 7.739 0.158 3.864 1.00 0.00 C ATOM 462 CD2 TRP A 29 9.308 1.548 3.077 1.00 0.00 C ATOM 463 NE1 TRP A 29 7.430 1.427 4.294 1.00 0.00 N ATOM 464 CE2 TRP A 29 8.379 2.297 3.822 1.00 0.00 C ATOM 465 CE3 TRP A 29 10.386 2.210 2.483 1.00 0.00 C ATOM 466 CZ2 TRP A 29 8.497 3.674 3.991 1.00 0.00 C ATOM 467 CZ3 TRP A 29 10.502 3.577 2.652 1.00 0.00 C ATOM 468 CH2 TRP A 29 9.562 4.296 3.400 1.00 0.00 C ATOM 0 H TRP A 29 9.122 0.105 -0.074 1.00 0.00 H new ATOM 0 HA TRP A 29 8.927 -2.579 1.152 1.00 0.00 H new ATOM 0 HB2 TRP A 29 9.641 -1.799 3.185 1.00 0.00 H new ATOM 0 HB3 TRP A 29 10.559 -0.705 2.169 1.00 0.00 H new ATOM 0 HD1 TRP A 29 7.163 -0.728 4.086 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.627 1.680 4.870 1.00 0.00 H new ATOM 0 HE3 TRP A 29 11.115 1.664 1.903 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 7.774 4.231 4.568 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 11.332 4.099 2.199 1.00 0.00 H new ATOM 0 HH2 TRP A 29 9.680 5.364 3.513 1.00 0.00 H new ATOM 479 N ASP A 30 6.898 -0.021 0.924 1.00 0.00 N ATOM 480 CA ASP A 30 5.503 0.389 1.008 1.00 0.00 C ATOM 481 C ASP A 30 4.728 -0.035 -0.236 1.00 0.00 C ATOM 482 O ASP A 30 5.038 0.395 -1.348 1.00 0.00 O ATOM 483 CB ASP A 30 5.406 1.904 1.189 1.00 0.00 C ATOM 484 CG ASP A 30 4.486 2.294 2.329 1.00 0.00 C ATOM 485 OD1 ASP A 30 4.844 2.034 3.497 1.00 0.00 O ATOM 486 OD2 ASP A 30 3.406 2.860 2.054 1.00 0.00 O ATOM 0 H ASP A 30 7.515 0.668 0.494 1.00 0.00 H new ATOM 0 HA ASP A 30 5.060 -0.105 1.873 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.401 2.309 1.374 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.045 2.355 0.265 1.00 0.00 H new ATOM 491 N HIS A 31 3.722 -0.878 -0.039 1.00 0.00 N ATOM 492 CA HIS A 31 2.901 -1.360 -1.140 1.00 0.00 C ATOM 493 C HIS A 31 1.557 -0.640 -1.166 1.00 0.00 C ATOM 494 O HIS A 31 0.796 -0.692 -0.201 1.00 0.00 O ATOM 495 CB HIS A 31 2.684 -2.866 -1.006 1.00 0.00 C ATOM 496 CG HIS A 31 3.756 -3.685 -1.658 1.00 0.00 C ATOM 497 ND1 HIS A 31 3.743 -4.417 -2.796 1.00 0.00 N flip ATOM 498 CD2 HIS A 31 5.023 -3.818 -1.132 1.00 0.00 C flip ATOM 499 CE1 HIS A 31 4.991 -4.973 -2.936 1.00 0.00 C flip ATOM 500 NE2 HIS A 31 5.745 -4.597 -1.920 1.00 0.00 N flip ATOM 0 H HIS A 31 3.455 -1.242 0.876 1.00 0.00 H new ATOM 0 HA HIS A 31 3.421 -1.153 -2.076 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.633 -3.125 0.052 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.721 -3.127 -1.445 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.372 -3.358 -0.219 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.305 -5.614 -3.746 1.00 0.00 H new ATOM 0 HE2 HIS A 31 6.718 -4.862 -1.768 1.00 0.00 H new ATOM 509 N LYS A 32 1.271 0.033 -2.277 1.00 0.00 N ATOM 510 CA LYS A 32 0.024 0.763 -2.427 1.00 0.00 C ATOM 511 C LYS A 32 -0.487 0.678 -3.858 1.00 0.00 C ATOM 512 O LYS A 32 -0.245 -0.300 -4.569 1.00 0.00 O ATOM 513 CB LYS A 32 0.220 2.228 -2.041 1.00 0.00 C ATOM 514 CG LYS A 32 0.916 2.420 -0.707 1.00 0.00 C ATOM 515 CD LYS A 32 0.777 3.850 -0.214 1.00 0.00 C ATOM 516 CE LYS A 32 0.898 4.844 -1.357 1.00 0.00 C ATOM 517 NZ LYS A 32 1.031 6.244 -0.866 1.00 0.00 N ATOM 0 H LYS A 32 1.890 0.086 -3.086 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.713 0.309 -1.765 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.801 2.725 -2.818 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.753 2.719 -2.007 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.492 1.736 0.029 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.972 2.168 -0.805 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.187 3.975 0.278 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.545 4.056 0.532 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.764 4.590 -1.968 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.021 4.767 -1.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.296 6.865 -1.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.124 6.559 -0.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.766 6.286 -0.131 1.00 0.00 H new ATOM 531 N CYS A 33 -1.198 1.716 -4.265 1.00 0.00 N ATOM 532 CA CYS A 33 -1.762 1.798 -5.598 1.00 0.00 C ATOM 533 C CYS A 33 -0.931 2.727 -6.477 1.00 0.00 C ATOM 534 O CYS A 33 -0.513 3.798 -6.038 1.00 0.00 O ATOM 535 CB CYS A 33 -3.195 2.310 -5.503 1.00 0.00 C ATOM 536 SG CYS A 33 -4.406 1.049 -4.999 1.00 0.00 S ATOM 0 H CYS A 33 -1.400 2.526 -3.678 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.755 0.806 -6.051 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.228 3.134 -4.791 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.490 2.714 -6.472 1.00 0.00 H new ATOM 541 N ILE A 34 -0.688 2.311 -7.715 1.00 0.00 N ATOM 542 CA ILE A 34 0.099 3.114 -8.641 1.00 0.00 C ATOM 543 C ILE A 34 -0.613 3.283 -9.978 1.00 0.00 C ATOM 544 O ILE A 34 -1.830 3.126 -10.070 1.00 0.00 O ATOM 545 CB ILE A 34 1.485 2.488 -8.883 1.00 0.00 C ATOM 546 CG1 ILE A 34 1.532 1.067 -8.320 1.00 0.00 C ATOM 547 CG2 ILE A 34 2.569 3.349 -8.253 1.00 0.00 C ATOM 548 CD1 ILE A 34 1.526 1.017 -6.808 1.00 0.00 C ATOM 0 H ILE A 34 -1.023 1.427 -8.098 1.00 0.00 H new ATOM 0 HA ILE A 34 0.223 4.094 -8.180 1.00 0.00 H new ATOM 0 HB ILE A 34 1.664 2.438 -9.957 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.677 0.507 -8.698 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.428 0.568 -8.689 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.544 2.895 -8.431 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.546 4.345 -8.696 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.395 3.425 -7.180 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.561 -0.021 -6.478 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.396 1.549 -6.423 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.617 1.487 -6.432 1.00 0.00 H new ATOM 560 N GLY A 35 0.156 3.608 -11.014 1.00 0.00 N ATOM 561 CA GLY A 35 -0.417 3.796 -12.333 1.00 0.00 C ATOM 562 C GLY A 35 0.640 3.988 -13.402 1.00 0.00 C ATOM 563 O GLY A 35 0.464 3.449 -14.515 1.00 0.00 O ATOM 564 OXT GLY A 35 1.645 4.676 -13.127 1.00 0.00 O ATOM 0 H GLY A 35 1.166 3.744 -10.962 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.032 2.932 -12.585 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.077 4.663 -12.319 1.00 0.00 H new TER 568 GLY A 35