USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 234 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -141:sc= 1.3 (180deg=1.07) USER MOD Single : A 5 SER OG : rot 180:sc= -0.117 USER MOD Single : A 9 MET CE :methyl -114:sc= -1.44 (180deg=-2.23) USER MOD Single : A 10 GLN :FLIP amide:sc= -0.175 F(o=-0.94,f=-0.18) USER MOD Single : A 11 LYS NZ :NH3+ 168:sc= -0.0226 (180deg=-0.201) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HE2:sc= 1.25 K(o=1.2,f=-3.7!) USER MOD Single : A 23 HIS : no HE2:sc= 0.935 K(o=0.93,f=-6.7!) USER MOD Single : A 28 SER OG : rot -90:sc= 0.917 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.177 -5.460 3.582 1.00 0.00 N ATOM 2 CA GLY A 1 -9.812 -4.891 3.649 1.00 0.00 C ATOM 3 C GLY A 1 -9.598 -3.823 2.602 1.00 0.00 C ATOM 4 O GLY A 1 -9.582 -2.633 2.916 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.531 -5.628 4.545 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.807 -4.793 3.093 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.153 -6.360 3.061 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.642 -4.468 4.639 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.079 -5.686 3.512 1.00 0.00 H new ATOM 10 N LEU A 2 -9.445 -4.242 1.356 1.00 0.00 N ATOM 11 CA LEU A 2 -9.271 -3.305 0.260 1.00 0.00 C ATOM 12 C LEU A 2 -10.618 -3.040 -0.410 1.00 0.00 C ATOM 13 O LEU A 2 -11.511 -3.890 -0.370 1.00 0.00 O ATOM 14 CB LEU A 2 -8.265 -3.841 -0.775 1.00 0.00 C ATOM 15 CG LEU A 2 -6.815 -4.021 -0.290 1.00 0.00 C ATOM 16 CD1 LEU A 2 -6.669 -5.253 0.591 1.00 0.00 C ATOM 17 CD2 LEU A 2 -5.867 -4.104 -1.477 1.00 0.00 C ATOM 0 H LEU A 2 -9.438 -5.224 1.080 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.875 -2.373 0.665 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.627 -4.804 -1.136 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.258 -3.163 -1.628 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.555 -3.150 0.312 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.633 -5.348 0.915 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.314 -5.155 1.464 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.956 -6.140 0.026 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.845 -4.231 -1.119 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -6.141 -4.954 -2.102 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.935 -3.187 -2.062 1.00 0.00 H new ATOM 29 N ILE A 3 -10.749 -1.867 -1.028 1.00 0.00 N ATOM 30 CA ILE A 3 -11.981 -1.458 -1.709 1.00 0.00 C ATOM 31 C ILE A 3 -13.095 -1.167 -0.691 1.00 0.00 C ATOM 32 O ILE A 3 -14.229 -1.638 -0.813 1.00 0.00 O ATOM 33 CB ILE A 3 -12.442 -2.505 -2.763 1.00 0.00 C ATOM 34 CG1 ILE A 3 -11.273 -2.884 -3.680 1.00 0.00 C ATOM 35 CG2 ILE A 3 -13.598 -1.963 -3.601 1.00 0.00 C ATOM 36 CD1 ILE A 3 -11.622 -3.928 -4.720 1.00 0.00 C ATOM 0 H ILE A 3 -10.004 -1.171 -1.072 1.00 0.00 H new ATOM 0 HA ILE A 3 -11.763 -0.538 -2.251 1.00 0.00 H new ATOM 0 HB ILE A 3 -12.785 -3.392 -2.230 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -10.915 -1.987 -4.186 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.450 -3.255 -3.069 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -13.902 -2.714 -4.330 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -14.440 -1.728 -2.950 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -13.278 -1.060 -4.121 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.744 -4.142 -5.329 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -11.951 -4.841 -4.223 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -12.423 -3.553 -5.357 1.00 0.00 H new ATOM 48 N GLU A 4 -12.758 -0.375 0.317 1.00 0.00 N ATOM 49 CA GLU A 4 -13.740 0.116 1.279 1.00 0.00 C ATOM 50 C GLU A 4 -13.627 1.632 1.436 1.00 0.00 C ATOM 51 O GLU A 4 -14.090 2.387 0.580 1.00 0.00 O ATOM 52 CB GLU A 4 -13.617 -0.555 2.657 1.00 0.00 C ATOM 53 CG GLU A 4 -14.471 -1.802 2.840 1.00 0.00 C ATOM 54 CD GLU A 4 -13.801 -3.073 2.362 1.00 0.00 C ATOM 55 OE1 GLU A 4 -12.751 -3.440 2.929 1.00 0.00 O ATOM 56 OE2 GLU A 4 -14.349 -3.739 1.458 1.00 0.00 O ATOM 0 H GLU A 4 -11.805 -0.056 0.492 1.00 0.00 H new ATOM 0 HA GLU A 4 -14.719 -0.144 0.876 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -12.573 -0.819 2.825 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -13.889 0.170 3.424 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -14.722 -1.908 3.895 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -15.409 -1.671 2.301 1.00 0.00 H new ATOM 63 N SER A 5 -12.988 2.077 2.513 1.00 0.00 N ATOM 64 CA SER A 5 -12.846 3.505 2.793 1.00 0.00 C ATOM 65 C SER A 5 -11.655 3.767 3.716 1.00 0.00 C ATOM 66 O SER A 5 -11.788 3.734 4.939 1.00 0.00 O ATOM 67 CB SER A 5 -14.129 4.042 3.437 1.00 0.00 C ATOM 68 OG SER A 5 -15.237 3.906 2.563 1.00 0.00 O ATOM 0 H SER A 5 -12.558 1.468 3.210 1.00 0.00 H new ATOM 0 HA SER A 5 -12.670 4.021 1.849 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.326 3.504 4.365 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.996 5.092 3.699 1.00 0.00 H new ATOM 0 HG SER A 5 -16.042 4.255 2.999 1.00 0.00 H new ATOM 74 N ILE A 6 -10.491 4.021 3.129 1.00 0.00 N ATOM 75 CA ILE A 6 -9.278 4.259 3.904 1.00 0.00 C ATOM 76 C ILE A 6 -8.470 5.415 3.298 1.00 0.00 C ATOM 77 O ILE A 6 -8.365 5.535 2.078 1.00 0.00 O ATOM 78 CB ILE A 6 -8.406 2.978 3.975 1.00 0.00 C ATOM 79 CG1 ILE A 6 -9.190 1.832 4.632 1.00 0.00 C ATOM 80 CG2 ILE A 6 -7.118 3.236 4.737 1.00 0.00 C ATOM 81 CD1 ILE A 6 -8.383 0.567 4.835 1.00 0.00 C ATOM 0 H ILE A 6 -10.361 4.068 2.118 1.00 0.00 H new ATOM 0 HA ILE A 6 -9.574 4.531 4.917 1.00 0.00 H new ATOM 0 HB ILE A 6 -8.147 2.690 2.956 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -9.565 2.170 5.598 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -10.059 1.601 4.016 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.526 2.321 4.771 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -6.549 4.018 4.235 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.354 3.554 5.753 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.009 -0.193 5.304 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.030 0.202 3.871 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.528 0.780 5.477 1.00 0.00 H new ATOM 93 N ALA A 7 -7.923 6.268 4.167 1.00 0.00 N ATOM 94 CA ALA A 7 -7.159 7.447 3.755 1.00 0.00 C ATOM 95 C ALA A 7 -5.787 7.067 3.191 1.00 0.00 C ATOM 96 O ALA A 7 -5.272 5.986 3.472 1.00 0.00 O ATOM 97 CB ALA A 7 -7.000 8.387 4.942 1.00 0.00 C ATOM 0 H ALA A 7 -7.998 6.160 5.179 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.709 7.948 2.959 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.431 9.265 4.637 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -7.984 8.696 5.295 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.471 7.873 5.745 1.00 0.00 H new ATOM 103 N CYS A 8 -5.194 7.970 2.409 1.00 0.00 N ATOM 104 CA CYS A 8 -3.925 7.693 1.738 1.00 0.00 C ATOM 105 C CYS A 8 -2.722 7.915 2.656 1.00 0.00 C ATOM 106 O CYS A 8 -2.658 8.886 3.417 1.00 0.00 O ATOM 107 CB CYS A 8 -3.781 8.538 0.465 1.00 0.00 C ATOM 108 SG CYS A 8 -2.102 8.552 -0.244 1.00 0.00 S ATOM 0 H CYS A 8 -5.573 8.899 2.225 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.940 6.638 1.464 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.476 8.163 -0.286 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.076 9.563 0.689 1.00 0.00 H new ATOM 113 N MET A 9 -1.780 6.991 2.551 1.00 0.00 N ATOM 114 CA MET A 9 -0.522 7.018 3.281 1.00 0.00 C ATOM 115 C MET A 9 0.603 7.364 2.317 1.00 0.00 C ATOM 116 O MET A 9 0.397 7.415 1.105 1.00 0.00 O ATOM 117 CB MET A 9 -0.258 5.642 3.903 1.00 0.00 C ATOM 118 CG MET A 9 -1.321 5.200 4.899 1.00 0.00 C ATOM 119 SD MET A 9 -1.296 6.154 6.430 1.00 0.00 S ATOM 120 CE MET A 9 0.243 5.590 7.150 1.00 0.00 C ATOM 0 H MET A 9 -1.872 6.180 1.939 1.00 0.00 H new ATOM 0 HA MET A 9 -0.573 7.765 4.073 1.00 0.00 H new ATOM 0 HB2 MET A 9 -0.190 4.901 3.106 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.710 5.660 4.404 1.00 0.00 H new ATOM 0 HG2 MET A 9 -2.304 5.291 4.437 1.00 0.00 H new ATOM 0 HG3 MET A 9 -1.175 4.145 5.133 1.00 0.00 H new ATOM 0 HE1 MET A 9 0.035 5.034 8.064 1.00 0.00 H new ATOM 0 HE2 MET A 9 0.761 4.943 6.441 1.00 0.00 H new ATOM 0 HE3 MET A 9 0.872 6.449 7.384 1.00 0.00 H new ATOM 130 N GLN A 10 1.787 7.608 2.847 1.00 0.00 N ATOM 131 CA GLN A 10 2.931 7.922 2.008 1.00 0.00 C ATOM 132 C GLN A 10 3.674 6.657 1.594 1.00 0.00 C ATOM 133 O GLN A 10 3.412 5.567 2.110 1.00 0.00 O ATOM 134 CB GLN A 10 3.877 8.882 2.727 1.00 0.00 C ATOM 135 CG GLN A 10 3.237 10.221 3.060 1.00 0.00 C ATOM 136 CD GLN A 10 2.701 10.952 1.841 1.00 0.00 C ATOM 137 OE1 GLN A 10 3.356 10.787 0.703 1.00 0.00 O flip ATOM 138 NE2 GLN A 10 1.708 11.673 1.928 1.00 0.00 N flip ATOM 0 H GLN A 10 1.982 7.595 3.848 1.00 0.00 H new ATOM 0 HA GLN A 10 2.560 8.407 1.105 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.226 8.415 3.648 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.754 9.052 2.103 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.422 10.061 3.766 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.972 10.853 3.560 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.229 11.776 2.823 1.00 0.00 H new ATOM 0 HE22 GLN A 10 1.364 12.168 1.105 1.00 0.00 H new ATOM 147 N LYS A 11 4.605 6.817 0.665 1.00 0.00 N ATOM 148 CA LYS A 11 5.384 5.707 0.143 1.00 0.00 C ATOM 149 C LYS A 11 6.169 5.019 1.257 1.00 0.00 C ATOM 150 O LYS A 11 6.788 5.681 2.091 1.00 0.00 O ATOM 151 CB LYS A 11 6.339 6.212 -0.940 1.00 0.00 C ATOM 152 CG LYS A 11 7.188 5.117 -1.568 1.00 0.00 C ATOM 153 CD LYS A 11 8.162 5.681 -2.598 1.00 0.00 C ATOM 154 CE LYS A 11 9.197 6.609 -1.970 1.00 0.00 C ATOM 155 NZ LYS A 11 10.045 5.907 -0.973 1.00 0.00 N ATOM 0 H LYS A 11 4.841 7.720 0.253 1.00 0.00 H new ATOM 0 HA LYS A 11 4.700 4.977 -0.289 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.760 6.703 -1.722 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.997 6.967 -0.508 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.744 4.595 -0.789 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.540 4.382 -2.044 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.672 4.859 -3.100 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.605 6.225 -3.361 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.830 7.028 -2.752 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.689 7.445 -1.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.856 6.508 -0.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.485 5.708 -0.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.389 5.013 -1.378 1.00 0.00 H new ATOM 169 N GLY A 12 6.126 3.695 1.277 1.00 0.00 N ATOM 170 CA GLY A 12 6.872 2.941 2.266 1.00 0.00 C ATOM 171 C GLY A 12 6.101 2.725 3.551 1.00 0.00 C ATOM 172 O GLY A 12 6.582 2.050 4.461 1.00 0.00 O ATOM 0 H GLY A 12 5.586 3.127 0.624 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.146 1.973 1.846 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.801 3.466 2.490 1.00 0.00 H new ATOM 176 N LEU A 13 4.906 3.289 3.633 1.00 0.00 N ATOM 177 CA LEU A 13 4.087 3.153 4.823 1.00 0.00 C ATOM 178 C LEU A 13 3.109 1.999 4.649 1.00 0.00 C ATOM 179 O LEU A 13 2.764 1.647 3.528 1.00 0.00 O ATOM 180 CB LEU A 13 3.327 4.451 5.103 1.00 0.00 C ATOM 181 CG LEU A 13 4.195 5.683 5.379 1.00 0.00 C ATOM 182 CD1 LEU A 13 3.344 6.808 5.922 1.00 0.00 C ATOM 183 CD2 LEU A 13 5.322 5.367 6.349 1.00 0.00 C ATOM 0 H LEU A 13 4.484 3.845 2.889 1.00 0.00 H new ATOM 0 HA LEU A 13 4.737 2.945 5.673 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.685 4.666 4.249 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.674 4.290 5.961 1.00 0.00 H new ATOM 0 HG LEU A 13 4.643 5.992 4.435 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.971 7.678 6.115 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.576 7.068 5.193 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.870 6.490 6.851 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.916 6.264 6.521 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.903 5.023 7.294 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.956 4.587 5.928 1.00 0.00 H new ATOM 195 N PRO A 14 2.666 1.392 5.756 1.00 0.00 N ATOM 196 CA PRO A 14 1.747 0.248 5.721 1.00 0.00 C ATOM 197 C PRO A 14 0.399 0.616 5.113 1.00 0.00 C ATOM 198 O PRO A 14 -0.274 1.520 5.603 1.00 0.00 O ATOM 199 CB PRO A 14 1.574 -0.134 7.198 1.00 0.00 C ATOM 200 CG PRO A 14 2.698 0.532 7.915 1.00 0.00 C ATOM 201 CD PRO A 14 3.015 1.773 7.131 1.00 0.00 C ATOM 0 HA PRO A 14 2.137 -0.562 5.105 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.610 0.203 7.580 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.610 -1.215 7.331 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.416 0.779 8.938 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.566 -0.124 7.974 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.431 2.627 7.474 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.066 2.049 7.219 1.00 0.00 H new ATOM 209 N CYS A 15 0.009 -0.080 4.051 1.00 0.00 N ATOM 210 CA CYS A 15 -1.263 0.188 3.397 1.00 0.00 C ATOM 211 C CYS A 15 -2.220 -0.965 3.656 1.00 0.00 C ATOM 212 O CYS A 15 -1.785 -2.090 3.889 1.00 0.00 O ATOM 213 CB CYS A 15 -1.072 0.406 1.884 1.00 0.00 C ATOM 214 SG CYS A 15 -0.575 -1.085 0.949 1.00 0.00 S ATOM 0 H CYS A 15 0.554 -0.831 3.627 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.685 1.104 3.811 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.004 0.786 1.466 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.318 1.179 1.735 1.00 0.00 H new ATOM 219 N MET A 16 -3.514 -0.685 3.651 1.00 0.00 N ATOM 220 CA MET A 16 -4.513 -1.725 3.880 1.00 0.00 C ATOM 221 C MET A 16 -5.610 -1.674 2.828 1.00 0.00 C ATOM 222 O MET A 16 -6.551 -2.464 2.859 1.00 0.00 O ATOM 223 CB MET A 16 -5.126 -1.577 5.276 1.00 0.00 C ATOM 224 CG MET A 16 -4.129 -1.814 6.395 1.00 0.00 C ATOM 225 SD MET A 16 -3.560 -3.520 6.451 1.00 0.00 S ATOM 226 CE MET A 16 -2.099 -3.353 7.472 1.00 0.00 C ATOM 0 H MET A 16 -3.898 0.246 3.492 1.00 0.00 H new ATOM 0 HA MET A 16 -4.012 -2.690 3.808 1.00 0.00 H new ATOM 0 HB2 MET A 16 -5.545 -0.576 5.377 1.00 0.00 H new ATOM 0 HB3 MET A 16 -5.952 -2.280 5.379 1.00 0.00 H new ATOM 0 HG2 MET A 16 -3.273 -1.152 6.263 1.00 0.00 H new ATOM 0 HG3 MET A 16 -4.588 -1.555 7.349 1.00 0.00 H new ATOM 0 HE1 MET A 16 -1.631 -4.329 7.600 1.00 0.00 H new ATOM 0 HE2 MET A 16 -1.395 -2.674 6.991 1.00 0.00 H new ATOM 0 HE3 MET A 16 -2.380 -2.954 8.447 1.00 0.00 H new ATOM 236 N GLU A 17 -5.465 -0.755 1.891 1.00 0.00 N ATOM 237 CA GLU A 17 -6.481 -0.498 0.888 1.00 0.00 C ATOM 238 C GLU A 17 -5.821 0.031 -0.388 1.00 0.00 C ATOM 239 O GLU A 17 -4.684 0.496 -0.346 1.00 0.00 O ATOM 240 CB GLU A 17 -7.507 0.489 1.476 1.00 0.00 C ATOM 241 CG GLU A 17 -8.176 1.410 0.476 1.00 0.00 C ATOM 242 CD GLU A 17 -9.308 0.757 -0.278 1.00 0.00 C ATOM 243 OE1 GLU A 17 -9.036 0.057 -1.272 1.00 0.00 O ATOM 244 OE2 GLU A 17 -10.472 0.955 0.107 1.00 0.00 O ATOM 0 H GLU A 17 -4.638 -0.165 1.804 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.007 -1.413 0.617 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.280 -0.082 1.991 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.007 1.100 2.228 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -8.557 2.287 0.999 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.431 1.763 -0.237 1.00 0.00 H new ATOM 251 N HIS A 18 -6.510 -0.059 -1.514 1.00 0.00 N ATOM 252 CA HIS A 18 -5.983 0.453 -2.769 1.00 0.00 C ATOM 253 C HIS A 18 -5.784 1.956 -2.682 1.00 0.00 C ATOM 254 O HIS A 18 -4.714 2.469 -3.004 1.00 0.00 O ATOM 255 CB HIS A 18 -6.935 0.140 -3.922 1.00 0.00 C ATOM 256 CG HIS A 18 -6.767 -1.227 -4.498 1.00 0.00 C ATOM 257 ND1 HIS A 18 -5.756 -1.547 -5.373 1.00 0.00 N ATOM 258 CD2 HIS A 18 -7.484 -2.358 -4.321 1.00 0.00 C ATOM 259 CE1 HIS A 18 -5.857 -2.818 -5.710 1.00 0.00 C ATOM 260 NE2 HIS A 18 -6.900 -3.336 -5.085 1.00 0.00 N ATOM 0 H HIS A 18 -7.436 -0.482 -1.585 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.025 -0.032 -2.955 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.961 0.251 -3.572 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.786 0.876 -4.712 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -5.040 -0.903 -5.709 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -8.356 -2.471 -3.694 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -5.198 -3.347 -6.383 1.00 0.00 H new ATOM 269 N VAL A 19 -6.809 2.647 -2.196 1.00 0.00 N ATOM 270 CA VAL A 19 -6.763 4.094 -2.085 1.00 0.00 C ATOM 271 C VAL A 19 -6.037 4.523 -0.814 1.00 0.00 C ATOM 272 O VAL A 19 -5.881 5.715 -0.545 1.00 0.00 O ATOM 273 CB VAL A 19 -8.164 4.728 -2.147 1.00 0.00 C ATOM 274 CG1 VAL A 19 -8.839 4.379 -3.461 1.00 0.00 C ATOM 275 CG2 VAL A 19 -9.017 4.295 -0.972 1.00 0.00 C ATOM 0 H VAL A 19 -7.680 2.226 -1.874 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.203 4.459 -2.946 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.050 5.810 -2.089 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -9.829 4.833 -3.493 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.240 4.757 -4.289 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -8.933 3.296 -3.545 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -10.000 4.760 -1.045 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -9.127 3.211 -0.982 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -8.539 4.603 -0.042 1.00 0.00 H new ATOM 285 N ASP A 20 -5.601 3.534 -0.036 1.00 0.00 N ATOM 286 CA ASP A 20 -4.695 3.782 1.084 1.00 0.00 C ATOM 287 C ASP A 20 -3.404 4.319 0.501 1.00 0.00 C ATOM 288 O ASP A 20 -2.699 5.104 1.105 1.00 0.00 O ATOM 289 CB ASP A 20 -4.427 2.492 1.878 1.00 0.00 C ATOM 290 CG ASP A 20 -3.621 2.709 3.150 1.00 0.00 C ATOM 291 OD1 ASP A 20 -2.411 2.955 3.053 1.00 0.00 O ATOM 292 OD2 ASP A 20 -4.191 2.569 4.255 1.00 0.00 O ATOM 0 H ASP A 20 -5.860 2.555 -0.160 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.139 4.496 1.777 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.380 2.032 2.137 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.896 1.787 1.239 1.00 0.00 H new ATOM 297 N CYS A 21 -3.118 3.880 -0.705 1.00 0.00 N ATOM 298 CA CYS A 21 -2.057 4.461 -1.495 1.00 0.00 C ATOM 299 C CYS A 21 -2.644 5.437 -2.501 1.00 0.00 C ATOM 300 O CYS A 21 -3.538 5.083 -3.267 1.00 0.00 O ATOM 301 CB CYS A 21 -1.279 3.372 -2.225 1.00 0.00 C ATOM 302 SG CYS A 21 -0.146 2.443 -1.162 1.00 0.00 S ATOM 0 H CYS A 21 -3.612 3.114 -1.163 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.375 4.991 -0.831 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.985 2.678 -2.681 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.710 3.827 -3.036 1.00 0.00 H new ATOM 307 N CYS A 22 -2.147 6.666 -2.489 1.00 0.00 N ATOM 308 CA CYS A 22 -2.557 7.679 -3.464 1.00 0.00 C ATOM 309 C CYS A 22 -2.345 7.192 -4.900 1.00 0.00 C ATOM 310 O CYS A 22 -2.960 7.700 -5.832 1.00 0.00 O ATOM 311 CB CYS A 22 -1.778 8.981 -3.254 1.00 0.00 C ATOM 312 SG CYS A 22 -2.225 9.909 -1.746 1.00 0.00 S ATOM 0 H CYS A 22 -1.456 6.991 -1.813 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.620 7.862 -3.309 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.714 8.749 -3.218 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.935 9.625 -4.119 1.00 0.00 H new ATOM 317 N HIS A 23 -1.462 6.214 -5.072 1.00 0.00 N ATOM 318 CA HIS A 23 -1.179 5.661 -6.393 1.00 0.00 C ATOM 319 C HIS A 23 -1.955 4.361 -6.639 1.00 0.00 C ATOM 320 O HIS A 23 -1.703 3.656 -7.613 1.00 0.00 O ATOM 321 CB HIS A 23 0.327 5.437 -6.572 1.00 0.00 C ATOM 322 CG HIS A 23 1.140 6.693 -6.417 1.00 0.00 C ATOM 323 ND1 HIS A 23 2.277 6.765 -5.644 1.00 0.00 N ATOM 324 CD2 HIS A 23 0.971 7.930 -6.942 1.00 0.00 C ATOM 325 CE1 HIS A 23 2.771 7.986 -5.699 1.00 0.00 C ATOM 326 NE2 HIS A 23 1.999 8.712 -6.480 1.00 0.00 N ATOM 0 H HIS A 23 -0.930 5.787 -4.314 1.00 0.00 H new ATOM 0 HA HIS A 23 -1.513 6.387 -7.134 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.667 4.701 -5.843 1.00 0.00 H new ATOM 0 HB3 HIS A 23 0.509 5.015 -7.560 1.00 0.00 H new ATOM 0 HD1 HIS A 23 2.676 5.992 -5.111 1.00 0.00 H new ATOM 0 HD2 HIS A 23 0.175 8.243 -7.602 1.00 0.00 H new ATOM 0 HE1 HIS A 23 3.658 8.332 -5.190 1.00 0.00 H new ATOM 335 N GLY A 24 -2.879 4.043 -5.735 1.00 0.00 N ATOM 336 CA GLY A 24 -3.847 2.982 -5.973 1.00 0.00 C ATOM 337 C GLY A 24 -3.334 1.560 -5.776 1.00 0.00 C ATOM 338 O GLY A 24 -4.111 0.609 -5.885 1.00 0.00 O ATOM 0 H GLY A 24 -2.975 4.507 -4.832 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.698 3.136 -5.309 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.218 3.076 -6.994 1.00 0.00 H new ATOM 342 N VAL A 25 -2.057 1.381 -5.470 1.00 0.00 N ATOM 343 CA VAL A 25 -1.511 0.033 -5.377 1.00 0.00 C ATOM 344 C VAL A 25 -1.091 -0.335 -3.959 1.00 0.00 C ATOM 345 O VAL A 25 -0.113 0.192 -3.427 1.00 0.00 O ATOM 346 CB VAL A 25 -0.311 -0.154 -6.314 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.154 -1.599 -6.288 1.00 0.00 C ATOM 348 CG2 VAL A 25 -0.671 0.274 -7.727 1.00 0.00 C ATOM 0 H VAL A 25 -1.392 2.132 -5.286 1.00 0.00 H new ATOM 0 HA VAL A 25 -2.320 -0.632 -5.680 1.00 0.00 H new ATOM 0 HB VAL A 25 0.508 0.476 -5.967 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.006 -1.719 -6.957 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.448 -1.868 -5.274 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.658 -2.248 -6.615 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.191 0.135 -8.380 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.502 -0.331 -8.090 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.960 1.325 -7.726 1.00 0.00 H new ATOM 358 N CYS A 26 -1.843 -1.244 -3.361 1.00 0.00 N ATOM 359 CA CYS A 26 -1.491 -1.810 -2.067 1.00 0.00 C ATOM 360 C CYS A 26 -0.991 -3.241 -2.260 1.00 0.00 C ATOM 361 O CYS A 26 -1.751 -4.119 -2.672 1.00 0.00 O ATOM 362 CB CYS A 26 -2.706 -1.796 -1.137 1.00 0.00 C ATOM 363 SG CYS A 26 -2.318 -2.082 0.622 1.00 0.00 S ATOM 0 H CYS A 26 -2.710 -1.609 -3.755 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.702 -1.210 -1.613 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.210 -0.834 -1.233 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.410 -2.559 -1.469 1.00 0.00 H new ATOM 368 N ASP A 27 0.280 -3.472 -1.978 1.00 0.00 N ATOM 369 CA ASP A 27 0.891 -4.785 -2.186 1.00 0.00 C ATOM 370 C ASP A 27 1.780 -5.125 -1.005 1.00 0.00 C ATOM 371 O ASP A 27 2.443 -4.224 -0.493 1.00 0.00 O ATOM 372 CB ASP A 27 1.738 -4.769 -3.461 1.00 0.00 C ATOM 373 CG ASP A 27 2.357 -6.117 -3.772 1.00 0.00 C ATOM 374 OD1 ASP A 27 1.703 -6.934 -4.452 1.00 0.00 O ATOM 375 OD2 ASP A 27 3.504 -6.362 -3.344 1.00 0.00 O ATOM 0 H ASP A 27 0.916 -2.768 -1.603 1.00 0.00 H new ATOM 0 HA ASP A 27 0.103 -5.532 -2.282 1.00 0.00 H new ATOM 0 HB2 ASP A 27 1.117 -4.457 -4.301 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.529 -4.026 -3.357 1.00 0.00 H new ATOM 380 N SER A 28 1.797 -6.407 -0.576 1.00 0.00 N ATOM 381 CA SER A 28 2.671 -6.840 0.524 1.00 0.00 C ATOM 382 C SER A 28 2.595 -5.824 1.650 1.00 0.00 C ATOM 383 O SER A 28 3.591 -5.177 1.979 1.00 0.00 O ATOM 384 CB SER A 28 4.113 -7.063 0.036 1.00 0.00 C ATOM 385 OG SER A 28 4.533 -6.056 -0.874 1.00 0.00 O ATOM 0 H SER A 28 1.220 -7.149 -0.973 1.00 0.00 H new ATOM 0 HA SER A 28 2.327 -7.802 0.905 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.786 -7.080 0.893 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.185 -8.038 -0.445 1.00 0.00 H new ATOM 0 HG SER A 28 4.320 -6.333 -1.790 1.00 0.00 H new ATOM 391 N LEU A 29 1.424 -5.758 2.285 1.00 0.00 N ATOM 392 CA LEU A 29 0.802 -4.492 2.671 1.00 0.00 C ATOM 393 C LEU A 29 1.793 -3.466 3.209 1.00 0.00 C ATOM 394 O LEU A 29 2.017 -3.314 4.411 1.00 0.00 O ATOM 395 CB LEU A 29 -0.276 -4.769 3.724 1.00 0.00 C ATOM 396 CG LEU A 29 -1.399 -5.714 3.279 1.00 0.00 C ATOM 397 CD1 LEU A 29 -2.388 -5.947 4.406 1.00 0.00 C ATOM 398 CD2 LEU A 29 -2.108 -5.165 2.053 1.00 0.00 C ATOM 0 H LEU A 29 0.881 -6.581 2.546 1.00 0.00 H new ATOM 0 HA LEU A 29 0.370 -4.058 1.769 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.203 -5.191 4.608 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.720 -3.820 4.024 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.950 -6.672 3.017 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.175 -6.620 4.066 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.872 -6.392 5.257 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.829 -4.996 4.706 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.901 -5.850 1.754 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.539 -4.192 2.287 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.393 -5.058 1.237 1.00 0.00 H new ATOM 410 N PHE A 30 2.337 -2.749 2.233 1.00 0.00 N ATOM 411 CA PHE A 30 3.092 -1.524 2.385 1.00 0.00 C ATOM 412 C PHE A 30 2.889 -0.758 1.091 1.00 0.00 C ATOM 413 O PHE A 30 2.804 -1.380 0.031 1.00 0.00 O ATOM 414 CB PHE A 30 4.585 -1.786 2.609 1.00 0.00 C ATOM 415 CG PHE A 30 4.959 -2.056 4.036 1.00 0.00 C ATOM 416 CD1 PHE A 30 5.120 -1.011 4.931 1.00 0.00 C ATOM 417 CD2 PHE A 30 5.165 -3.349 4.476 1.00 0.00 C ATOM 418 CE1 PHE A 30 5.477 -1.254 6.241 1.00 0.00 C ATOM 419 CE2 PHE A 30 5.519 -3.599 5.787 1.00 0.00 C ATOM 420 CZ PHE A 30 5.676 -2.549 6.671 1.00 0.00 C ATOM 0 H PHE A 30 2.254 -3.030 1.256 1.00 0.00 H new ATOM 0 HA PHE A 30 2.748 -0.972 3.260 1.00 0.00 H new ATOM 0 HB2 PHE A 30 4.888 -2.637 1.999 1.00 0.00 H new ATOM 0 HB3 PHE A 30 5.150 -0.924 2.255 1.00 0.00 H new ATOM 0 HD1 PHE A 30 4.964 0.005 4.599 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.048 -4.173 3.788 1.00 0.00 H new ATOM 0 HE1 PHE A 30 5.601 -0.431 6.929 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.673 -4.614 6.121 1.00 0.00 H new ATOM 0 HZ PHE A 30 5.954 -2.742 7.697 1.00 0.00 H new ATOM 430 N CYS A 31 2.783 0.555 1.161 1.00 0.00 N ATOM 431 CA CYS A 31 2.502 1.347 -0.025 1.00 0.00 C ATOM 432 C CYS A 31 3.568 1.097 -1.084 1.00 0.00 C ATOM 433 O CYS A 31 4.731 1.471 -0.917 1.00 0.00 O ATOM 434 CB CYS A 31 2.416 2.831 0.316 1.00 0.00 C ATOM 435 SG CYS A 31 1.368 3.754 -0.838 1.00 0.00 S ATOM 0 H CYS A 31 2.886 1.095 2.020 1.00 0.00 H new ATOM 0 HA CYS A 31 1.534 1.042 -0.423 1.00 0.00 H new ATOM 0 HB2 CYS A 31 2.024 2.945 1.327 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.418 3.259 0.312 1.00 0.00 H new ATOM 440 N LEU A 32 3.147 0.452 -2.168 1.00 0.00 N ATOM 441 CA LEU A 32 4.066 -0.096 -3.154 1.00 0.00 C ATOM 442 C LEU A 32 4.704 1.007 -3.996 1.00 0.00 C ATOM 443 O LEU A 32 5.920 1.022 -4.189 1.00 0.00 O ATOM 444 CB LEU A 32 3.305 -1.096 -4.040 1.00 0.00 C ATOM 445 CG LEU A 32 4.152 -2.063 -4.879 1.00 0.00 C ATOM 446 CD1 LEU A 32 4.739 -1.362 -6.086 1.00 0.00 C ATOM 447 CD2 LEU A 32 5.254 -2.693 -4.038 1.00 0.00 C ATOM 0 H LEU A 32 2.163 0.296 -2.385 1.00 0.00 H new ATOM 0 HA LEU A 32 4.878 -0.610 -2.639 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.650 -1.687 -3.400 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.664 -0.531 -4.717 1.00 0.00 H new ATOM 0 HG LEU A 32 3.496 -2.859 -5.233 1.00 0.00 H new ATOM 0 HD11 LEU A 32 5.335 -2.069 -6.663 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.933 -0.973 -6.708 1.00 0.00 H new ATOM 0 HD13 LEU A 32 5.372 -0.539 -5.756 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.839 -3.374 -4.656 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.903 -1.911 -3.644 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.809 -3.246 -3.211 1.00 0.00 H new ATOM 459 N TYR A 33 3.890 1.926 -4.484 1.00 0.00 N ATOM 460 CA TYR A 33 4.385 3.008 -5.323 1.00 0.00 C ATOM 461 C TYR A 33 4.331 4.326 -4.573 1.00 0.00 C ATOM 462 O TYR A 33 3.211 4.807 -4.307 1.00 0.00 O ATOM 463 CB TYR A 33 3.584 3.118 -6.624 1.00 0.00 C ATOM 464 CG TYR A 33 3.776 1.953 -7.564 1.00 0.00 C ATOM 465 CD1 TYR A 33 4.993 1.742 -8.193 1.00 0.00 C ATOM 466 CD2 TYR A 33 2.738 1.075 -7.829 1.00 0.00 C ATOM 467 CE1 TYR A 33 5.171 0.683 -9.061 1.00 0.00 C ATOM 468 CE2 TYR A 33 2.906 0.014 -8.692 1.00 0.00 C ATOM 469 CZ TYR A 33 4.122 -0.178 -9.307 1.00 0.00 C ATOM 470 OH TYR A 33 4.289 -1.240 -10.166 1.00 0.00 O ATOM 471 OXT TYR A 33 5.406 4.881 -4.271 1.00 0.00 O ATOM 0 H TYR A 33 2.884 1.947 -4.315 1.00 0.00 H new ATOM 0 HA TYR A 33 5.420 2.781 -5.578 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.525 3.204 -6.380 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.869 4.036 -7.137 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.815 2.416 -8.001 1.00 0.00 H new ATOM 0 HD2 TYR A 33 1.781 1.224 -7.351 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.125 0.530 -9.544 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.087 -0.664 -8.885 1.00 0.00 H new ATOM 0 HH TYR A 33 3.452 -1.747 -10.226 1.00 0.00 H new TER 481 TYR A 33