USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=8 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 :FLIP amide:sc= -0.167 F(o=-2.3!,f=-0.17) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -102:sc= -3.51! (180deg=-5.16!) 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+ 140:sc= -2.34! (180deg=-4.2!) USER MOD Single : A 25 LYS NZ :NH3+ -153:sc= -1.97! (180deg=-3.41!) USER MOD Single : A 27 ASN : amide:sc= -9.53! C(o=-9.5!,f=-21!) USER MOD Single : A 31 HIS :FLIP no HD1:sc= -9.22! C(o=-14!,f=-9.2!) USER MOD Single : A 32 LYS NZ :NH3+ 177:sc= 0.837 (180deg=0.83) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -14.541 -9.059 -5.485 1.00 0.00 N HETATM 2 CA PCA A 1 -13.735 -8.346 -4.510 1.00 0.00 C HETATM 3 CB PCA A 1 -12.305 -8.884 -4.707 1.00 0.00 C HETATM 4 CG PCA A 1 -12.516 -10.226 -5.420 1.00 0.00 C HETATM 5 CD PCA A 1 -13.905 -10.100 -6.016 1.00 0.00 C HETATM 6 OE PCA A 1 -14.384 -10.914 -6.803 1.00 0.00 O HETATM 7 C PCA A 1 -13.812 -6.831 -4.724 1.00 0.00 C HETATM 8 O PCA A 1 -14.275 -6.352 -5.755 1.00 0.00 O HETATM 0 H2 PCA A 1 -14.468 -10.082 -5.314 1.00 0.00 H new HETATM 0 HA PCA A 1 -14.086 -8.507 -3.491 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -11.700 -8.203 -5.306 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -11.791 -9.013 -3.754 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -11.763 -10.393 -6.190 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -12.453 -11.063 -4.725 1.00 0.00 H new ATOM 15 N GLN A 2 -13.361 -6.080 -3.715 1.00 0.00 N ATOM 16 CA GLN A 2 -13.390 -4.623 -3.776 1.00 0.00 C ATOM 17 C GLN A 2 -12.081 -4.078 -4.339 1.00 0.00 C ATOM 18 O GLN A 2 -11.031 -4.707 -4.210 1.00 0.00 O ATOM 19 CB GLN A 2 -13.643 -4.039 -2.385 1.00 0.00 C ATOM 20 CG GLN A 2 -13.370 -5.018 -1.255 1.00 0.00 C ATOM 21 CD GLN A 2 -11.900 -5.096 -0.895 1.00 0.00 C ATOM 22 OE1 GLN A 2 -11.174 -4.009 -1.131 1.00 0.00 O flip ATOM 23 NE2 GLN A 2 -11.422 -6.121 -0.408 1.00 0.00 N flip ATOM 0 H GLN A 2 -12.974 -6.459 -2.851 1.00 0.00 H new ATOM 0 HA GLN A 2 -14.202 -4.327 -4.440 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -13.016 -3.158 -2.251 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -14.679 -3.705 -2.323 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -13.941 -4.720 -0.375 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -13.723 -6.008 -1.544 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -12.017 -6.933 -0.244 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -10.431 -6.158 -0.169 1.00 0.00 H new ATOM 32 N CYS A 3 -12.152 -2.909 -4.966 1.00 0.00 N ATOM 33 CA CYS A 3 -10.973 -2.283 -5.550 1.00 0.00 C ATOM 34 C CYS A 3 -10.094 -1.656 -4.474 1.00 0.00 C ATOM 35 O CYS A 3 -10.167 -2.017 -3.300 1.00 0.00 O ATOM 36 CB CYS A 3 -11.383 -1.197 -6.545 1.00 0.00 C ATOM 37 SG CYS A 3 -11.557 0.449 -5.789 1.00 0.00 S ATOM 0 H CYS A 3 -13.014 -2.376 -5.083 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.409 -3.062 -6.063 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.641 -1.146 -7.342 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -12.329 -1.478 -7.008 1.00 0.00 H new ATOM 42 N VAL A 4 -9.278 -0.698 -4.897 1.00 0.00 N ATOM 43 CA VAL A 4 -8.384 0.019 -3.998 1.00 0.00 C ATOM 44 C VAL A 4 -8.069 1.393 -4.570 1.00 0.00 C ATOM 45 O VAL A 4 -7.774 1.529 -5.756 1.00 0.00 O ATOM 46 CB VAL A 4 -7.068 -0.740 -3.766 1.00 0.00 C ATOM 47 CG1 VAL A 4 -6.145 0.057 -2.858 1.00 0.00 C ATOM 48 CG2 VAL A 4 -7.343 -2.118 -3.184 1.00 0.00 C ATOM 0 H VAL A 4 -9.218 -0.398 -5.870 1.00 0.00 H new ATOM 0 HA VAL A 4 -8.895 0.113 -3.040 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.570 -0.870 -4.727 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -5.218 -0.496 -2.705 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.922 1.019 -3.320 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.633 0.221 -1.897 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.400 -2.641 -3.026 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.864 -2.014 -2.232 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.963 -2.688 -3.876 1.00 0.00 H new ATOM 58 N LYS A 5 -8.145 2.410 -3.730 1.00 0.00 N ATOM 59 CA LYS A 5 -7.883 3.770 -4.165 1.00 0.00 C ATOM 60 C LYS A 5 -6.386 4.030 -4.307 1.00 0.00 C ATOM 61 O LYS A 5 -5.577 3.492 -3.549 1.00 0.00 O ATOM 62 CB LYS A 5 -8.485 4.759 -3.173 1.00 0.00 C ATOM 63 CG LYS A 5 -9.497 5.708 -3.793 1.00 0.00 C ATOM 64 CD LYS A 5 -9.115 7.159 -3.556 1.00 0.00 C ATOM 65 CE LYS A 5 -8.802 7.874 -4.861 1.00 0.00 C ATOM 66 NZ LYS A 5 -9.696 9.043 -5.082 1.00 0.00 N ATOM 0 H LYS A 5 -8.386 2.320 -2.743 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.346 3.904 -5.143 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -8.966 4.204 -2.368 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.682 5.342 -2.723 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -9.566 5.519 -4.864 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -10.484 5.516 -3.371 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -9.930 7.672 -3.045 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -8.247 7.205 -2.898 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -7.764 8.207 -4.852 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -8.906 7.176 -5.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -9.450 9.503 -5.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -10.685 8.722 -5.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.579 9.722 -4.303 1.00 0.00 H new ATOM 80 N LYS A 6 -6.024 4.864 -5.276 1.00 0.00 N ATOM 81 CA LYS A 6 -4.626 5.201 -5.509 1.00 0.00 C ATOM 82 C LYS A 6 -4.024 5.860 -4.274 1.00 0.00 C ATOM 83 O LYS A 6 -4.706 6.585 -3.550 1.00 0.00 O ATOM 84 CB LYS A 6 -4.495 6.132 -6.716 1.00 0.00 C ATOM 85 CG LYS A 6 -3.497 7.260 -6.511 1.00 0.00 C ATOM 86 CD LYS A 6 -2.067 6.744 -6.512 1.00 0.00 C ATOM 87 CE LYS A 6 -1.394 6.973 -7.855 1.00 0.00 C ATOM 88 NZ LYS A 6 -0.814 5.717 -8.408 1.00 0.00 N ATOM 0 H LYS A 6 -6.679 5.318 -5.912 1.00 0.00 H new ATOM 0 HA LYS A 6 -4.081 4.280 -5.716 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.195 5.546 -7.585 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.472 6.559 -6.942 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.618 8.002 -7.300 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.703 7.763 -5.566 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.498 7.244 -5.729 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.063 5.679 -6.279 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.120 7.379 -8.560 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.606 7.718 -7.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.215 5.712 -8.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.240 4.898 -7.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.012 5.663 -9.428 1.00 0.00 H new ATOM 102 N ASP A 7 -2.746 5.596 -4.033 1.00 0.00 N ATOM 103 CA ASP A 7 -2.058 6.155 -2.877 1.00 0.00 C ATOM 104 C ASP A 7 -2.327 5.307 -1.642 1.00 0.00 C ATOM 105 O ASP A 7 -1.700 5.489 -0.598 1.00 0.00 O ATOM 106 CB ASP A 7 -2.508 7.598 -2.634 1.00 0.00 C ATOM 107 CG ASP A 7 -1.875 8.201 -1.396 1.00 0.00 C ATOM 108 OD1 ASP A 7 -0.955 7.572 -0.832 1.00 0.00 O ATOM 109 OD2 ASP A 7 -2.300 9.303 -0.989 1.00 0.00 O ATOM 0 H ASP A 7 -2.166 4.999 -4.622 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.987 6.153 -3.078 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.253 8.206 -3.502 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.593 7.625 -2.534 1.00 0.00 H new ATOM 114 N GLU A 8 -3.261 4.370 -1.775 1.00 0.00 N ATOM 115 CA GLU A 8 -3.612 3.479 -0.680 1.00 0.00 C ATOM 116 C GLU A 8 -2.753 2.223 -0.725 1.00 0.00 C ATOM 117 O GLU A 8 -2.325 1.795 -1.795 1.00 0.00 O ATOM 118 CB GLU A 8 -5.094 3.106 -0.752 1.00 0.00 C ATOM 119 CG GLU A 8 -6.019 4.178 -0.200 1.00 0.00 C ATOM 120 CD GLU A 8 -7.054 3.618 0.756 1.00 0.00 C ATOM 121 OE1 GLU A 8 -6.699 2.737 1.566 1.00 0.00 O ATOM 122 OE2 GLU A 8 -8.220 4.061 0.693 1.00 0.00 O ATOM 0 H GLU A 8 -3.788 4.210 -2.633 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.427 3.997 0.261 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.360 2.908 -1.790 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.254 2.180 -0.200 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -5.426 4.935 0.314 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -6.525 4.677 -1.026 1.00 0.00 H new ATOM 129 N LEU A 9 -2.496 1.640 0.438 1.00 0.00 N ATOM 130 CA LEU A 9 -1.682 0.440 0.523 1.00 0.00 C ATOM 131 C LEU A 9 -2.355 -0.739 -0.170 1.00 0.00 C ATOM 132 O LEU A 9 -3.464 -0.615 -0.693 1.00 0.00 O ATOM 133 CB LEU A 9 -1.411 0.111 1.987 1.00 0.00 C ATOM 134 CG LEU A 9 -0.450 1.068 2.695 1.00 0.00 C ATOM 135 CD1 LEU A 9 0.919 0.427 2.860 1.00 0.00 C ATOM 136 CD2 LEU A 9 -0.335 2.382 1.931 1.00 0.00 C ATOM 0 H LEU A 9 -2.841 1.981 1.335 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.738 0.627 0.011 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.359 0.107 2.525 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.006 -0.899 2.048 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.852 1.282 3.685 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.588 1.123 3.366 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.826 -0.482 3.454 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.326 0.180 1.879 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.353 3.047 2.453 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.040 2.187 0.926 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.316 2.853 1.867 1.00 0.00 H new ATOM 148 N CYS A 10 -1.675 -1.879 -0.177 1.00 0.00 N ATOM 149 CA CYS A 10 -2.196 -3.080 -0.811 1.00 0.00 C ATOM 150 C CYS A 10 -1.167 -4.197 -0.748 1.00 0.00 C ATOM 151 O CYS A 10 -0.162 -4.086 -0.044 1.00 0.00 O ATOM 152 CB CYS A 10 -2.554 -2.797 -2.269 1.00 0.00 C ATOM 153 SG CYS A 10 -3.800 -3.929 -2.966 1.00 0.00 S ATOM 0 H CYS A 10 -0.757 -1.995 0.252 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.094 -3.390 -0.276 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.923 -1.775 -2.349 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.648 -2.856 -2.872 1.00 0.00 H new ATOM 158 N ILE A 11 -1.416 -5.269 -1.485 1.00 0.00 N ATOM 159 CA ILE A 11 -0.501 -6.392 -1.504 1.00 0.00 C ATOM 160 C ILE A 11 -0.487 -7.071 -2.870 1.00 0.00 C ATOM 161 O ILE A 11 -1.498 -7.610 -3.319 1.00 0.00 O ATOM 162 CB ILE A 11 -0.879 -7.420 -0.430 1.00 0.00 C ATOM 163 CG1 ILE A 11 -1.564 -6.729 0.750 1.00 0.00 C ATOM 164 CG2 ILE A 11 0.357 -8.172 0.035 1.00 0.00 C ATOM 165 CD1 ILE A 11 -2.368 -7.672 1.619 1.00 0.00 C ATOM 0 H ILE A 11 -2.241 -5.382 -2.074 1.00 0.00 H new ATOM 0 HA ILE A 11 0.495 -6.002 -1.295 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.578 -8.137 -0.861 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.807 -6.239 1.363 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.222 -5.947 0.371 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.076 -8.899 0.797 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.808 -8.690 -0.812 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.076 -7.467 0.453 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.825 -7.113 2.436 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.147 -8.143 1.020 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.711 -8.440 2.028 1.00 0.00 H new ATOM 177 N PRO A 12 0.671 -7.051 -3.547 1.00 0.00 N ATOM 178 CA PRO A 12 0.826 -7.665 -4.870 1.00 0.00 C ATOM 179 C PRO A 12 0.667 -9.179 -4.823 1.00 0.00 C ATOM 180 O PRO A 12 1.181 -9.896 -5.681 1.00 0.00 O ATOM 181 CB PRO A 12 2.254 -7.286 -5.278 1.00 0.00 C ATOM 182 CG PRO A 12 2.957 -7.000 -3.996 1.00 0.00 C ATOM 183 CD PRO A 12 1.917 -6.428 -3.075 1.00 0.00 C ATOM 0 HA PRO A 12 0.067 -7.320 -5.572 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.738 -8.098 -5.821 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.259 -6.416 -5.934 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.392 -7.908 -3.578 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.775 -6.295 -4.148 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.122 -6.676 -2.033 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.874 -5.341 -3.142 1.00 0.00 H new ATOM 191 N TYR A 13 -0.051 -9.658 -3.814 1.00 0.00 N ATOM 192 CA TYR A 13 -0.285 -11.085 -3.649 1.00 0.00 C ATOM 193 C TYR A 13 -1.411 -11.333 -2.652 1.00 0.00 C ATOM 194 O TYR A 13 -1.452 -12.369 -1.987 1.00 0.00 O ATOM 195 CB TYR A 13 0.993 -11.783 -3.179 1.00 0.00 C ATOM 196 CG TYR A 13 2.122 -11.715 -4.182 1.00 0.00 C ATOM 197 CD1 TYR A 13 2.255 -12.680 -5.172 1.00 0.00 C ATOM 198 CD2 TYR A 13 3.055 -10.685 -4.140 1.00 0.00 C ATOM 199 CE1 TYR A 13 3.285 -12.623 -6.091 1.00 0.00 C ATOM 200 CE2 TYR A 13 4.087 -10.621 -5.056 1.00 0.00 C ATOM 201 CZ TYR A 13 4.198 -11.592 -6.030 1.00 0.00 C ATOM 202 OH TYR A 13 5.225 -11.532 -6.943 1.00 0.00 O ATOM 0 H TYR A 13 -0.482 -9.076 -3.096 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.578 -11.497 -4.615 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.321 -11.331 -2.243 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.769 -12.828 -2.966 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.541 -13.489 -5.224 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.972 -9.923 -3.379 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.374 -13.383 -6.854 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.804 -9.814 -5.010 1.00 0.00 H new ATOM 0 HH TYR A 13 5.778 -10.744 -6.762 1.00 0.00 H new ATOM 212 N TYR A 14 -2.323 -10.370 -2.551 1.00 0.00 N ATOM 213 CA TYR A 14 -3.451 -10.480 -1.633 1.00 0.00 C ATOM 214 C TYR A 14 -4.645 -9.673 -2.134 1.00 0.00 C ATOM 215 O TYR A 14 -5.795 -10.067 -1.941 1.00 0.00 O ATOM 216 CB TYR A 14 -3.047 -9.998 -0.238 1.00 0.00 C ATOM 217 CG TYR A 14 -2.946 -11.109 0.782 1.00 0.00 C ATOM 218 CD1 TYR A 14 -4.019 -11.960 1.019 1.00 0.00 C ATOM 219 CD2 TYR A 14 -1.778 -11.308 1.506 1.00 0.00 C ATOM 220 CE1 TYR A 14 -3.929 -12.977 1.951 1.00 0.00 C ATOM 221 CE2 TYR A 14 -1.681 -12.323 2.438 1.00 0.00 C ATOM 222 CZ TYR A 14 -2.758 -13.154 2.658 1.00 0.00 C ATOM 223 OH TYR A 14 -2.665 -14.165 3.586 1.00 0.00 O ATOM 0 H TYR A 14 -2.303 -9.506 -3.093 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.742 -11.529 -1.580 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.086 -9.488 -0.303 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.774 -9.264 0.108 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.937 -11.825 0.467 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.932 -10.659 1.338 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -4.772 -13.630 2.125 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.765 -12.465 2.992 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.774 -14.153 3.994 1.00 0.00 H new ATOM 233 N LEU A 15 -4.366 -8.543 -2.777 1.00 0.00 N ATOM 234 CA LEU A 15 -5.423 -7.686 -3.301 1.00 0.00 C ATOM 235 C LEU A 15 -4.937 -6.880 -4.501 1.00 0.00 C ATOM 236 O LEU A 15 -3.768 -6.951 -4.880 1.00 0.00 O ATOM 237 CB LEU A 15 -5.925 -6.736 -2.211 1.00 0.00 C ATOM 238 CG LEU A 15 -5.441 -7.057 -0.798 1.00 0.00 C ATOM 239 CD1 LEU A 15 -4.043 -6.502 -0.574 1.00 0.00 C ATOM 240 CD2 LEU A 15 -6.410 -6.501 0.234 1.00 0.00 C ATOM 0 H LEU A 15 -3.420 -8.201 -2.947 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.241 -8.328 -3.627 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.614 -5.722 -2.463 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.015 -6.746 -2.216 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.401 -8.140 -0.684 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.715 -6.740 0.438 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.355 -6.947 -1.293 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.056 -5.420 -0.706 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.051 -6.738 1.235 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.481 -5.419 0.121 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.394 -6.947 0.087 1.00 0.00 H new ATOM 252 N ASP A 16 -5.845 -6.109 -5.090 1.00 0.00 N ATOM 253 CA ASP A 16 -5.522 -5.278 -6.243 1.00 0.00 C ATOM 254 C ASP A 16 -6.144 -3.894 -6.091 1.00 0.00 C ATOM 255 O ASP A 16 -6.767 -3.598 -5.072 1.00 0.00 O ATOM 256 CB ASP A 16 -6.017 -5.936 -7.533 1.00 0.00 C ATOM 257 CG ASP A 16 -5.112 -7.062 -7.993 1.00 0.00 C ATOM 258 OD1 ASP A 16 -4.013 -7.212 -7.417 1.00 0.00 O ATOM 259 OD2 ASP A 16 -5.502 -7.794 -8.926 1.00 0.00 O ATOM 0 H ASP A 16 -6.816 -6.043 -4.785 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.438 -5.173 -6.297 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -7.024 -6.324 -7.376 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.084 -5.184 -8.319 1.00 0.00 H new ATOM 264 N CYS A 17 -5.976 -3.050 -7.102 1.00 0.00 N ATOM 265 CA CYS A 17 -6.529 -1.701 -7.060 1.00 0.00 C ATOM 266 C CYS A 17 -7.753 -1.578 -7.957 1.00 0.00 C ATOM 267 O CYS A 17 -8.194 -2.555 -8.563 1.00 0.00 O ATOM 268 CB CYS A 17 -5.478 -0.672 -7.475 1.00 0.00 C ATOM 269 SG CYS A 17 -5.606 0.907 -6.589 1.00 0.00 S ATOM 0 H CYS A 17 -5.465 -3.273 -7.956 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.833 -1.504 -6.032 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.486 -1.092 -7.308 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.569 -0.486 -8.545 1.00 0.00 H new ATOM 274 N CYS A 18 -8.298 -0.369 -8.036 1.00 0.00 N ATOM 275 CA CYS A 18 -9.472 -0.115 -8.858 1.00 0.00 C ATOM 276 C CYS A 18 -9.084 0.035 -10.324 1.00 0.00 C ATOM 277 O CYS A 18 -9.226 -0.899 -11.113 1.00 0.00 O ATOM 278 CB CYS A 18 -10.198 1.142 -8.380 1.00 0.00 C ATOM 279 SG CYS A 18 -10.023 1.490 -6.605 1.00 0.00 S ATOM 0 H CYS A 18 -7.945 0.449 -7.540 1.00 0.00 H new ATOM 0 HA CYS A 18 -10.143 -0.969 -8.761 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.824 1.997 -8.943 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -11.258 1.045 -8.615 1.00 0.00 H new ATOM 284 N GLU A 19 -8.594 1.216 -10.679 1.00 0.00 N ATOM 285 CA GLU A 19 -8.184 1.495 -12.049 1.00 0.00 C ATOM 286 C GLU A 19 -8.259 2.989 -12.345 1.00 0.00 C ATOM 287 O GLU A 19 -9.120 3.694 -11.820 1.00 0.00 O ATOM 288 CB GLU A 19 -9.069 0.724 -13.029 1.00 0.00 C ATOM 289 CG GLU A 19 -8.581 0.784 -14.467 1.00 0.00 C ATOM 290 CD GLU A 19 -9.105 -0.363 -15.308 1.00 0.00 C ATOM 291 OE1 GLU A 19 -10.272 -0.292 -15.748 1.00 0.00 O ATOM 292 OE2 GLU A 19 -8.350 -1.333 -15.526 1.00 0.00 O ATOM 0 H GLU A 19 -8.471 1.998 -10.035 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.150 1.172 -12.169 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.121 -0.319 -12.715 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -10.082 1.123 -12.981 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.892 1.729 -14.913 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.491 0.770 -14.478 1.00 0.00 H new ATOM 299 N PRO A 20 -7.351 3.490 -13.196 1.00 0.00 N ATOM 300 CA PRO A 20 -6.320 2.673 -13.832 1.00 0.00 C ATOM 301 C PRO A 20 -5.077 2.526 -12.961 1.00 0.00 C ATOM 302 O PRO A 20 -3.964 2.821 -13.396 1.00 0.00 O ATOM 303 CB PRO A 20 -6.000 3.475 -15.089 1.00 0.00 C ATOM 304 CG PRO A 20 -6.201 4.898 -14.686 1.00 0.00 C ATOM 305 CD PRO A 20 -7.259 4.901 -13.608 1.00 0.00 C ATOM 0 HA PRO A 20 -6.650 1.651 -14.020 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.978 3.298 -15.423 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.657 3.199 -15.914 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.271 5.330 -14.316 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -6.516 5.500 -15.538 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.977 5.543 -12.774 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.213 5.270 -13.986 1.00 0.00 H new ATOM 313 N LEU A 21 -5.274 2.072 -11.729 1.00 0.00 N ATOM 314 CA LEU A 21 -4.168 1.890 -10.797 1.00 0.00 C ATOM 315 C LEU A 21 -3.714 0.433 -10.758 1.00 0.00 C ATOM 316 O LEU A 21 -4.350 -0.442 -11.344 1.00 0.00 O ATOM 317 CB LEU A 21 -4.577 2.345 -9.395 1.00 0.00 C ATOM 318 CG LEU A 21 -5.147 3.761 -9.317 1.00 0.00 C ATOM 319 CD1 LEU A 21 -5.954 3.942 -8.041 1.00 0.00 C ATOM 320 CD2 LEU A 21 -4.029 4.789 -9.395 1.00 0.00 C ATOM 0 H LEU A 21 -6.189 1.823 -11.352 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.333 2.499 -11.144 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.319 1.649 -9.005 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.707 2.283 -8.741 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.813 3.913 -10.167 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.352 4.956 -8.003 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.778 3.228 -8.027 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.312 3.772 -7.177 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.452 5.792 -9.338 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.338 4.639 -8.565 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.494 4.674 -10.338 1.00 0.00 H new ATOM 332 N GLU A 22 -2.608 0.185 -10.063 1.00 0.00 N ATOM 333 CA GLU A 22 -2.065 -1.162 -9.944 1.00 0.00 C ATOM 334 C GLU A 22 -1.676 -1.464 -8.500 1.00 0.00 C ATOM 335 O GLU A 22 -0.697 -0.925 -7.984 1.00 0.00 O ATOM 336 CB GLU A 22 -0.848 -1.326 -10.856 1.00 0.00 C ATOM 337 CG GLU A 22 -0.390 -2.767 -11.008 1.00 0.00 C ATOM 338 CD GLU A 22 -1.139 -3.506 -12.099 1.00 0.00 C ATOM 339 OE1 GLU A 22 -1.447 -2.881 -13.136 1.00 0.00 O ATOM 340 OE2 GLU A 22 -1.419 -4.710 -11.917 1.00 0.00 O ATOM 0 H GLU A 22 -2.071 0.901 -9.574 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.837 -1.868 -10.250 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.086 -0.924 -11.841 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.025 -0.732 -10.459 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.677 -2.783 -11.230 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.527 -3.289 -10.061 1.00 0.00 H new ATOM 347 N CYS A 23 -2.452 -2.329 -7.854 1.00 0.00 N ATOM 348 CA CYS A 23 -2.196 -2.706 -6.471 1.00 0.00 C ATOM 349 C CYS A 23 -0.878 -3.466 -6.345 1.00 0.00 C ATOM 350 O CYS A 23 -0.858 -4.696 -6.353 1.00 0.00 O ATOM 351 CB CYS A 23 -3.346 -3.565 -5.944 1.00 0.00 C ATOM 352 SG CYS A 23 -2.878 -4.702 -4.599 1.00 0.00 S ATOM 0 H CYS A 23 -3.266 -2.783 -8.269 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.123 -1.795 -5.877 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.141 -2.909 -5.589 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.757 -4.147 -6.769 1.00 0.00 H new ATOM 357 N LYS A 24 0.220 -2.725 -6.230 1.00 0.00 N ATOM 358 CA LYS A 24 1.540 -3.331 -6.102 1.00 0.00 C ATOM 359 C LYS A 24 2.480 -2.440 -5.294 1.00 0.00 C ATOM 360 O LYS A 24 2.044 -1.508 -4.616 1.00 0.00 O ATOM 361 CB LYS A 24 2.138 -3.601 -7.484 1.00 0.00 C ATOM 362 CG LYS A 24 1.724 -2.581 -8.534 1.00 0.00 C ATOM 363 CD LYS A 24 2.914 -1.768 -9.019 1.00 0.00 C ATOM 364 CE LYS A 24 4.126 -2.651 -9.272 1.00 0.00 C ATOM 365 NZ LYS A 24 3.735 -4.018 -9.712 1.00 0.00 N ATOM 0 H LYS A 24 0.221 -1.705 -6.223 1.00 0.00 H new ATOM 0 HA LYS A 24 1.424 -4.276 -5.572 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.225 -3.609 -7.405 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.835 -4.594 -7.815 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.263 -3.093 -9.379 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.971 -1.913 -8.117 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.648 -1.243 -9.936 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.164 -1.009 -8.278 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.757 -2.192 -10.033 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.722 -2.719 -8.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.381 -4.340 -10.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.788 -4.671 -8.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.762 -4.000 -10.079 1.00 0.00 H new ATOM 379 N LYS A 25 3.772 -2.737 -5.372 1.00 0.00 N ATOM 380 CA LYS A 25 4.782 -1.970 -4.652 1.00 0.00 C ATOM 381 C LYS A 25 4.926 -0.569 -5.233 1.00 0.00 C ATOM 382 O LYS A 25 5.122 -0.400 -6.437 1.00 0.00 O ATOM 383 CB LYS A 25 6.129 -2.693 -4.700 1.00 0.00 C ATOM 384 CG LYS A 25 7.159 -2.128 -3.736 1.00 0.00 C ATOM 385 CD LYS A 25 8.144 -3.195 -3.285 1.00 0.00 C ATOM 386 CE LYS A 25 9.535 -2.937 -3.840 1.00 0.00 C ATOM 387 NZ LYS A 25 10.597 -3.532 -2.981 1.00 0.00 N ATOM 0 H LYS A 25 4.146 -3.506 -5.928 1.00 0.00 H new ATOM 0 HA LYS A 25 4.459 -1.880 -3.615 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.974 -3.748 -4.475 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.525 -2.639 -5.714 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.699 -1.312 -4.216 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.653 -1.707 -2.867 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.184 -3.218 -2.196 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.796 -4.175 -3.612 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.607 -3.352 -4.845 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.698 -1.863 -3.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 11.478 -2.992 -3.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.297 -3.500 -1.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.758 -4.520 -3.262 1.00 0.00 H new ATOM 401 N VAL A 26 4.837 0.431 -4.364 1.00 0.00 N ATOM 402 CA VAL A 26 4.967 1.819 -4.778 1.00 0.00 C ATOM 403 C VAL A 26 6.425 2.249 -4.720 1.00 0.00 C ATOM 404 O VAL A 26 6.837 3.197 -5.390 1.00 0.00 O ATOM 405 CB VAL A 26 4.139 2.750 -3.874 1.00 0.00 C ATOM 406 CG1 VAL A 26 3.541 3.888 -4.683 1.00 0.00 C ATOM 407 CG2 VAL A 26 3.051 1.966 -3.155 1.00 0.00 C ATOM 0 H VAL A 26 4.675 0.304 -3.365 1.00 0.00 H new ATOM 0 HA VAL A 26 4.595 1.894 -5.800 1.00 0.00 H new ATOM 0 HB VAL A 26 4.801 3.180 -3.123 1.00 0.00 H new ATOM 0 HG11 VAL A 26 2.959 4.535 -4.026 1.00 0.00 H new ATOM 0 HG12 VAL A 26 4.341 4.466 -5.145 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.892 3.481 -5.459 1.00 0.00 H new ATOM 0 HG21 VAL A 26 2.476 2.640 -2.520 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.389 1.505 -3.889 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.507 1.190 -2.540 1.00 0.00 H new ATOM 417 N ASN A 27 7.198 1.538 -3.910 1.00 0.00 N ATOM 418 CA ASN A 27 8.612 1.826 -3.743 1.00 0.00 C ATOM 419 C ASN A 27 9.403 0.541 -3.552 1.00 0.00 C ATOM 420 O ASN A 27 9.492 -0.292 -4.454 1.00 0.00 O ATOM 421 CB ASN A 27 8.814 2.731 -2.536 1.00 0.00 C ATOM 422 CG ASN A 27 7.523 2.984 -1.783 1.00 0.00 C ATOM 423 OD1 ASN A 27 6.909 2.056 -1.255 1.00 0.00 O ATOM 424 ND2 ASN A 27 7.103 4.241 -1.733 1.00 0.00 N ATOM 0 H ASN A 27 6.863 0.751 -3.354 1.00 0.00 H new ATOM 0 HA ASN A 27 8.971 2.328 -4.642 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.542 2.278 -1.863 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.233 3.682 -2.864 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.239 4.471 -1.242 1.00 0.00 H new ATOM 0 HD22 ASN A 27 7.644 4.978 -2.185 1.00 0.00 H new ATOM 431 N TRP A 28 9.971 0.389 -2.364 1.00 0.00 N ATOM 432 CA TRP A 28 10.751 -0.791 -2.029 1.00 0.00 C ATOM 433 C TRP A 28 10.266 -1.396 -0.716 1.00 0.00 C ATOM 434 O TRP A 28 10.664 -2.499 -0.343 1.00 0.00 O ATOM 435 CB TRP A 28 12.233 -0.436 -1.917 1.00 0.00 C ATOM 436 CG TRP A 28 12.672 -0.206 -0.504 1.00 0.00 C ATOM 437 CD1 TRP A 28 11.995 0.486 0.459 1.00 0.00 C ATOM 438 CD2 TRP A 28 13.881 -0.669 0.107 1.00 0.00 C ATOM 439 NE1 TRP A 28 12.708 0.480 1.633 1.00 0.00 N ATOM 440 CE2 TRP A 28 13.871 -0.222 1.442 1.00 0.00 C ATOM 441 CE3 TRP A 28 14.970 -1.419 -0.343 1.00 0.00 C ATOM 442 CZ2 TRP A 28 14.907 -0.501 2.329 1.00 0.00 C ATOM 443 CZ3 TRP A 28 15.999 -1.695 0.537 1.00 0.00 C ATOM 444 CH2 TRP A 28 15.961 -1.238 1.860 1.00 0.00 C ATOM 0 H TRP A 28 9.904 1.075 -1.612 1.00 0.00 H new ATOM 0 HA TRP A 28 10.621 -1.524 -2.826 1.00 0.00 H new ATOM 0 HB2 TRP A 28 12.828 -1.240 -2.351 1.00 0.00 H new ATOM 0 HB3 TRP A 28 12.432 0.460 -2.504 1.00 0.00 H new ATOM 0 HD1 TRP A 28 11.039 0.968 0.318 1.00 0.00 H new ATOM 0 HE1 TRP A 28 12.420 0.925 2.504 1.00 0.00 H new ATOM 0 HE3 TRP A 28 15.007 -1.777 -1.361 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 14.880 -0.149 3.350 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 16.847 -2.273 0.199 1.00 0.00 H new ATOM 0 HH2 TRP A 28 16.780 -1.472 2.524 1.00 0.00 H new ATOM 455 N TRP A 29 9.406 -0.661 -0.016 1.00 0.00 N ATOM 456 CA TRP A 29 8.869 -1.119 1.259 1.00 0.00 C ATOM 457 C TRP A 29 7.395 -0.750 1.401 1.00 0.00 C ATOM 458 O TRP A 29 6.629 -1.461 2.054 1.00 0.00 O ATOM 459 CB TRP A 29 9.671 -0.516 2.414 1.00 0.00 C ATOM 460 CG TRP A 29 9.024 0.692 3.018 1.00 0.00 C ATOM 461 CD1 TRP A 29 8.021 0.707 3.944 1.00 0.00 C ATOM 462 CD2 TRP A 29 9.333 2.063 2.739 1.00 0.00 C ATOM 463 NE1 TRP A 29 7.689 2.001 4.260 1.00 0.00 N ATOM 464 CE2 TRP A 29 8.479 2.853 3.533 1.00 0.00 C ATOM 465 CE3 TRP A 29 10.249 2.699 1.897 1.00 0.00 C ATOM 466 CZ2 TRP A 29 8.516 4.244 3.508 1.00 0.00 C ATOM 467 CZ3 TRP A 29 10.284 4.081 1.873 1.00 0.00 C ATOM 468 CH2 TRP A 29 9.422 4.840 2.674 1.00 0.00 C ATOM 0 H TRP A 29 9.067 0.254 -0.312 1.00 0.00 H new ATOM 0 HA TRP A 29 8.953 -2.205 1.290 1.00 0.00 H new ATOM 0 HB2 TRP A 29 9.806 -1.272 3.187 1.00 0.00 H new ATOM 0 HB3 TRP A 29 10.664 -0.246 2.055 1.00 0.00 H new ATOM 0 HD1 TRP A 29 7.556 -0.172 4.367 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.971 2.283 4.927 1.00 0.00 H new ATOM 0 HE3 TRP A 29 10.918 2.121 1.276 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 7.853 4.832 4.125 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 10.988 4.583 1.226 1.00 0.00 H new ATOM 0 HH2 TRP A 29 9.473 5.918 2.633 1.00 0.00 H new ATOM 479 N ASP A 30 7.002 0.363 0.790 1.00 0.00 N ATOM 480 CA ASP A 30 5.618 0.822 0.855 1.00 0.00 C ATOM 481 C ASP A 30 4.808 0.290 -0.322 1.00 0.00 C ATOM 482 O ASP A 30 4.932 0.778 -1.446 1.00 0.00 O ATOM 483 CB ASP A 30 5.562 2.351 0.871 1.00 0.00 C ATOM 484 CG ASP A 30 4.145 2.876 0.995 1.00 0.00 C ATOM 485 OD1 ASP A 30 3.199 2.067 0.880 1.00 0.00 O ATOM 486 OD2 ASP A 30 3.980 4.095 1.209 1.00 0.00 O ATOM 0 H ASP A 30 7.621 0.963 0.245 1.00 0.00 H new ATOM 0 HA ASP A 30 5.183 0.438 1.777 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.159 2.725 1.703 1.00 0.00 H new ATOM 0 HB3 ASP A 30 6.011 2.738 -0.044 1.00 0.00 H new ATOM 491 N HIS A 31 3.973 -0.711 -0.057 1.00 0.00 N ATOM 492 CA HIS A 31 3.139 -1.305 -1.091 1.00 0.00 C ATOM 493 C HIS A 31 1.767 -0.640 -1.122 1.00 0.00 C ATOM 494 O HIS A 31 1.010 -0.710 -0.152 1.00 0.00 O ATOM 495 CB HIS A 31 2.989 -2.805 -0.848 1.00 0.00 C ATOM 496 CG HIS A 31 4.068 -3.626 -1.486 1.00 0.00 C ATOM 497 ND1 HIS A 31 4.045 -4.425 -2.577 1.00 0.00 N flip ATOM 498 CD2 HIS A 31 5.357 -3.683 -0.997 1.00 0.00 C flip ATOM 499 CE1 HIS A 31 5.306 -4.946 -2.726 1.00 0.00 C flip ATOM 500 NE2 HIS A 31 6.079 -4.484 -1.761 1.00 0.00 N flip ATOM 0 H HIS A 31 3.858 -1.127 0.867 1.00 0.00 H new ATOM 0 HA HIS A 31 3.621 -1.148 -2.056 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.988 -2.992 0.226 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.022 -3.132 -1.230 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.719 -3.156 -0.127 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.616 -5.625 -3.507 1.00 0.00 H new ATOM 0 HE2 HIS A 31 7.065 -4.707 -1.628 1.00 0.00 H new ATOM 509 N LYS A 32 1.450 0.002 -2.240 1.00 0.00 N ATOM 510 CA LYS A 32 0.173 0.678 -2.401 1.00 0.00 C ATOM 511 C LYS A 32 -0.306 0.570 -3.841 1.00 0.00 C ATOM 512 O LYS A 32 -0.030 -0.412 -4.528 1.00 0.00 O ATOM 513 CB LYS A 32 0.298 2.150 -2.002 1.00 0.00 C ATOM 514 CG LYS A 32 1.094 2.368 -0.726 1.00 0.00 C ATOM 515 CD LYS A 32 0.880 3.765 -0.167 1.00 0.00 C ATOM 516 CE LYS A 32 1.531 4.823 -1.043 1.00 0.00 C ATOM 517 NZ LYS A 32 2.212 5.872 -0.235 1.00 0.00 N ATOM 0 H LYS A 32 2.065 0.067 -3.051 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.557 0.196 -1.751 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.773 2.699 -2.815 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.700 2.569 -1.874 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.800 1.628 0.018 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.154 2.214 -0.927 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.188 3.966 -0.086 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.292 3.822 0.840 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.254 4.350 -1.707 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.774 5.287 -1.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.686 6.546 -0.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.509 6.376 0.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.917 5.428 0.387 1.00 0.00 H new ATOM 531 N CYS A 33 -1.028 1.584 -4.288 1.00 0.00 N ATOM 532 CA CYS A 33 -1.555 1.615 -5.637 1.00 0.00 C ATOM 533 C CYS A 33 -0.741 2.557 -6.517 1.00 0.00 C ATOM 534 O CYS A 33 -0.333 3.632 -6.079 1.00 0.00 O ATOM 535 CB CYS A 33 -3.008 2.064 -5.598 1.00 0.00 C ATOM 536 SG CYS A 33 -4.184 0.753 -5.153 1.00 0.00 S ATOM 0 H CYS A 33 -1.263 2.403 -3.728 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.491 0.614 -6.063 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.105 2.881 -4.883 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.279 2.463 -6.576 1.00 0.00 H new ATOM 541 N ILE A 34 -0.507 2.148 -7.759 1.00 0.00 N ATOM 542 CA ILE A 34 0.260 2.961 -8.693 1.00 0.00 C ATOM 543 C ILE A 34 -0.519 3.207 -9.980 1.00 0.00 C ATOM 544 O ILE A 34 -1.717 2.937 -10.054 1.00 0.00 O ATOM 545 CB ILE A 34 1.603 2.296 -9.037 1.00 0.00 C ATOM 546 CG1 ILE A 34 1.543 0.795 -8.754 1.00 0.00 C ATOM 547 CG2 ILE A 34 2.729 2.947 -8.248 1.00 0.00 C ATOM 548 CD1 ILE A 34 1.506 0.459 -7.279 1.00 0.00 C ATOM 0 H ILE A 34 -0.836 1.261 -8.141 1.00 0.00 H new ATOM 0 HA ILE A 34 0.449 3.916 -8.202 1.00 0.00 H new ATOM 0 HB ILE A 34 1.801 2.435 -10.100 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.659 0.378 -9.236 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.410 0.313 -9.206 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.675 2.467 -8.500 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.782 4.007 -8.497 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.538 2.834 -7.181 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.464 -0.623 -7.153 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.403 0.846 -6.795 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.625 0.912 -6.825 1.00 0.00 H new ATOM 560 N GLY A 35 0.170 3.721 -10.994 1.00 0.00 N ATOM 561 CA GLY A 35 -0.473 3.996 -12.265 1.00 0.00 C ATOM 562 C GLY A 35 0.524 4.248 -13.378 1.00 0.00 C ATOM 563 O GLY A 35 1.508 3.485 -13.478 1.00 0.00 O ATOM 564 OXT GLY A 35 0.322 5.207 -14.151 1.00 0.00 O ATOM 0 H GLY A 35 1.163 3.952 -10.958 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.110 3.154 -12.536 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.122 4.865 -12.159 1.00 0.00 H new TER 568 GLY A 35