USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 214 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 Set 1.1: A 12 CYS SG : rot -85:sc= 0.62 USER MOD Set 1.2: A 30 CYS SG : rot 52:sc= -1.71 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= -0.566 USER MOD Single : A 11 THR OG1 : rot 102:sc= 1.18 USER MOD Single : A 13 HIS : no HD1:sc= -2.28! C(o=-2.3!,f=-6.5!) USER MOD Single : A 14 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0641) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -3.44 K(o=-3.4,f=-6.6!) USER MOD Single : A 24 THR OG1 : rot 74:sc= 0.69 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N ALA A 3 1.376 4.098 -2.559 1.00 10.00 N ATOM 31 CA ALA A 3 1.524 5.352 -1.848 1.00 10.00 C ATOM 32 C ALA A 3 2.977 5.684 -1.560 1.00 10.00 C ATOM 33 O ALA A 3 3.391 6.782 -1.883 1.00 10.00 O ATOM 34 CB ALA A 3 0.760 5.301 -0.533 1.00 10.00 C ATOM 0 HA ALA A 3 1.119 6.132 -2.494 1.00 10.00 H new ATOM 0 HB1 ALA A 3 0.878 6.248 -0.007 1.00 10.00 H new ATOM 0 HB2 ALA A 3 -0.297 5.126 -0.733 1.00 10.00 H new ATOM 0 HB3 ALA A 3 1.151 4.492 0.084 1.00 10.00 H new ATOM 40 N GLN A 4 3.754 4.733 -1.033 1.00 10.00 N ATOM 41 CA GLN A 4 5.195 4.902 -0.830 1.00 10.00 C ATOM 42 C GLN A 4 5.915 5.501 -2.046 1.00 10.00 C ATOM 43 O GLN A 4 6.872 6.252 -1.907 1.00 10.00 O ATOM 44 CB GLN A 4 5.819 3.540 -0.477 1.00 10.00 C ATOM 45 CG GLN A 4 6.078 3.407 1.031 1.00 10.00 C ATOM 46 CD GLN A 4 7.565 3.371 1.361 1.00 10.00 C ATOM 47 OE1 GLN A 4 8.343 2.610 0.812 1.00 10.00 O ATOM 48 NE2 GLN A 4 7.998 4.194 2.285 1.00 10.00 N ATOM 0 H GLN A 4 3.401 3.824 -0.735 1.00 10.00 H new ATOM 0 HA GLN A 4 5.322 5.612 -0.013 1.00 10.00 H new ATOM 0 HB2 GLN A 4 5.155 2.740 -0.804 1.00 10.00 H new ATOM 0 HB3 GLN A 4 6.757 3.418 -1.019 1.00 10.00 H new ATOM 0 HG2 GLN A 4 5.612 4.243 1.553 1.00 10.00 H new ATOM 0 HG3 GLN A 4 5.604 2.497 1.400 1.00 10.00 H new ATOM 0 HE21 GLN A 4 7.348 4.831 2.745 1.00 10.00 H new ATOM 0 HE22 GLN A 4 8.985 4.197 2.544 1.00 10.00 H new ATOM 57 N PHE A 5 5.412 5.190 -3.237 1.00 10.00 N ATOM 58 CA PHE A 5 5.848 5.750 -4.492 1.00 10.00 C ATOM 59 C PHE A 5 5.117 7.027 -4.856 1.00 10.00 C ATOM 60 O PHE A 5 5.757 7.975 -5.276 1.00 10.00 O ATOM 61 CB PHE A 5 5.563 4.719 -5.569 1.00 10.00 C ATOM 62 CG PHE A 5 6.245 5.023 -6.855 1.00 10.00 C ATOM 63 CD1 PHE A 5 5.661 5.893 -7.797 1.00 10.00 C ATOM 64 CD2 PHE A 5 7.466 4.400 -7.110 1.00 10.00 C ATOM 65 CE1 PHE A 5 6.316 6.140 -9.013 1.00 10.00 C ATOM 66 CE2 PHE A 5 8.081 4.620 -8.338 1.00 10.00 C ATOM 67 CZ PHE A 5 7.542 5.516 -9.278 1.00 10.00 C ATOM 0 H PHE A 5 4.658 4.512 -3.348 1.00 10.00 H new ATOM 0 HA PHE A 5 6.907 5.995 -4.406 1.00 10.00 H new ATOM 0 HB2 PHE A 5 5.881 3.737 -5.218 1.00 10.00 H new ATOM 0 HB3 PHE A 5 4.487 4.665 -5.738 1.00 10.00 H new ATOM 0 HD1 PHE A 5 4.714 6.367 -7.584 1.00 10.00 H new ATOM 0 HD2 PHE A 5 7.924 3.761 -6.370 1.00 10.00 H new ATOM 0 HE1 PHE A 5 5.878 6.807 -9.740 1.00 10.00 H new ATOM 0 HE2 PHE A 5 8.992 4.091 -8.575 1.00 10.00 H new ATOM 0 HZ PHE A 5 8.069 5.722 -10.198 1.00 10.00 H new ATOM 77 N LYS A 6 3.792 7.090 -4.689 1.00 10.00 N ATOM 78 CA LYS A 6 3.007 8.299 -4.932 1.00 10.00 C ATOM 79 C LYS A 6 3.528 9.468 -4.117 1.00 10.00 C ATOM 80 O LYS A 6 3.470 10.586 -4.589 1.00 10.00 O ATOM 81 CB LYS A 6 1.527 8.031 -4.648 1.00 10.00 C ATOM 82 CG LYS A 6 0.651 9.147 -5.235 1.00 10.00 C ATOM 83 CD LYS A 6 -0.833 8.755 -5.215 1.00 10.00 C ATOM 84 CE LYS A 6 -1.602 9.601 -4.198 1.00 10.00 C ATOM 85 NZ LYS A 6 -2.966 9.059 -3.993 1.00 10.00 N ATOM 0 H LYS A 6 3.232 6.296 -4.379 1.00 10.00 H new ATOM 0 HA LYS A 6 3.109 8.573 -5.982 1.00 10.00 H new ATOM 0 HB2 LYS A 6 1.237 7.071 -5.076 1.00 10.00 H new ATOM 0 HB3 LYS A 6 1.365 7.962 -3.572 1.00 10.00 H new ATOM 0 HG2 LYS A 6 0.795 10.065 -4.665 1.00 10.00 H new ATOM 0 HG3 LYS A 6 0.961 9.356 -6.259 1.00 10.00 H new ATOM 0 HD2 LYS A 6 -1.263 8.890 -6.207 1.00 10.00 H new ATOM 0 HD3 LYS A 6 -0.932 7.699 -4.966 1.00 10.00 H new ATOM 0 HE2 LYS A 6 -1.065 9.617 -3.250 1.00 10.00 H new ATOM 0 HE3 LYS A 6 -1.663 10.632 -4.547 1.00 10.00 H new ATOM 0 HZ1 LYS A 6 -3.472 9.646 -3.300 1.00 10.00 H new ATOM 0 HZ2 LYS A 6 -3.482 9.067 -4.896 1.00 10.00 H new ATOM 0 HZ3 LYS A 6 -2.902 8.083 -3.639 1.00 10.00 H new ATOM 99 N GLU A 7 4.107 9.206 -2.956 1.00 10.00 N ATOM 100 CA GLU A 7 4.747 10.200 -2.135 1.00 10.00 C ATOM 101 C GLU A 7 6.099 10.573 -2.690 1.00 10.00 C ATOM 102 O GLU A 7 6.417 11.743 -2.677 1.00 10.00 O ATOM 103 CB GLU A 7 4.894 9.725 -0.685 1.00 10.00 C ATOM 104 CG GLU A 7 3.903 10.463 0.217 1.00 10.00 C ATOM 105 CD GLU A 7 4.292 10.289 1.686 1.00 10.00 C ATOM 106 OE1 GLU A 7 3.978 9.203 2.230 1.00 10.00 O ATOM 107 OE2 GLU A 7 4.921 11.221 2.232 1.00 10.00 O ATOM 0 H GLU A 7 4.141 8.269 -2.555 1.00 10.00 H new ATOM 0 HA GLU A 7 4.106 11.082 -2.144 1.00 10.00 H new ATOM 0 HB2 GLU A 7 4.719 8.651 -0.627 1.00 10.00 H new ATOM 0 HB3 GLU A 7 5.912 9.901 -0.339 1.00 10.00 H new ATOM 0 HG2 GLU A 7 3.887 11.522 -0.039 1.00 10.00 H new ATOM 0 HG3 GLU A 7 2.896 10.080 0.052 1.00 10.00 H new ATOM 114 N CYS A 8 6.868 9.634 -3.230 1.00 10.00 N ATOM 115 CA CYS A 8 8.141 9.935 -3.849 1.00 10.00 C ATOM 116 C CYS A 8 7.920 10.688 -5.139 1.00 10.00 C ATOM 117 O CYS A 8 8.582 11.663 -5.345 1.00 10.00 O ATOM 118 CB CYS A 8 8.909 8.654 -4.143 1.00 10.00 C ATOM 119 SG CYS A 8 10.698 8.829 -3.940 1.00 10.00 S ATOM 0 H CYS A 8 6.621 8.645 -3.248 1.00 10.00 H new ATOM 0 HA CYS A 8 8.721 10.548 -3.159 1.00 10.00 H new ATOM 0 HB2 CYS A 8 8.551 7.864 -3.482 1.00 10.00 H new ATOM 0 HB3 CYS A 8 8.696 8.337 -5.164 1.00 10.00 H new ATOM 124 N TYR A 9 6.976 10.318 -5.985 1.00 10.00 N ATOM 125 CA TYR A 9 6.655 10.999 -7.225 1.00 10.00 C ATOM 126 C TYR A 9 6.189 12.424 -6.978 1.00 10.00 C ATOM 127 O TYR A 9 6.722 13.350 -7.580 1.00 10.00 O ATOM 128 CB TYR A 9 5.544 10.200 -7.902 1.00 10.00 C ATOM 129 CG TYR A 9 5.370 10.516 -9.362 1.00 10.00 C ATOM 130 CD1 TYR A 9 4.674 11.669 -9.767 1.00 10.00 C ATOM 131 CD2 TYR A 9 5.897 9.637 -10.318 1.00 10.00 C ATOM 132 CE1 TYR A 9 4.489 11.924 -11.137 1.00 10.00 C ATOM 133 CE2 TYR A 9 5.682 9.880 -11.679 1.00 10.00 C ATOM 134 CZ TYR A 9 4.979 11.014 -12.099 1.00 10.00 C ATOM 135 OH TYR A 9 4.721 11.169 -13.419 1.00 10.00 O ATOM 0 H TYR A 9 6.388 9.501 -5.820 1.00 10.00 H new ATOM 0 HA TYR A 9 7.544 11.059 -7.853 1.00 10.00 H new ATOM 0 HB2 TYR A 9 5.756 9.136 -7.793 1.00 10.00 H new ATOM 0 HB3 TYR A 9 4.604 10.392 -7.384 1.00 10.00 H new ATOM 0 HD1 TYR A 9 4.284 12.355 -9.030 1.00 10.00 H new ATOM 0 HD2 TYR A 9 6.467 8.775 -10.005 1.00 10.00 H new ATOM 0 HE1 TYR A 9 3.971 12.817 -11.454 1.00 10.00 H new ATOM 0 HE2 TYR A 9 6.063 9.185 -12.413 1.00 10.00 H new ATOM 0 HH TYR A 9 5.144 10.443 -13.923 1.00 10.00 H new ATOM 145 N ASP A 10 5.204 12.598 -6.091 1.00 10.00 N ATOM 146 CA ASP A 10 4.650 13.912 -5.756 1.00 10.00 C ATOM 147 C ASP A 10 5.741 14.798 -5.148 1.00 10.00 C ATOM 148 O ASP A 10 6.058 15.894 -5.621 1.00 10.00 O ATOM 149 CB ASP A 10 3.493 13.748 -4.752 1.00 10.00 C ATOM 150 CG ASP A 10 2.442 14.852 -4.825 1.00 10.00 C ATOM 151 OD1 ASP A 10 2.826 16.005 -5.121 1.00 10.00 O ATOM 152 OD2 ASP A 10 1.253 14.514 -4.615 1.00 10.00 O ATOM 0 H ASP A 10 4.768 11.828 -5.584 1.00 10.00 H new ATOM 0 HA ASP A 10 4.274 14.383 -6.664 1.00 10.00 H new ATOM 0 HB2 ASP A 10 3.008 12.788 -4.927 1.00 10.00 H new ATOM 0 HB3 ASP A 10 3.904 13.719 -3.743 1.00 10.00 H new ATOM 157 N THR A 11 6.394 14.258 -4.120 1.00 10.00 N ATOM 158 CA THR A 11 7.445 14.947 -3.379 1.00 10.00 C ATOM 159 C THR A 11 8.647 15.222 -4.269 1.00 10.00 C ATOM 160 O THR A 11 9.134 16.351 -4.301 1.00 10.00 O ATOM 161 CB THR A 11 7.854 14.146 -2.145 1.00 10.00 C ATOM 162 OG1 THR A 11 6.697 13.984 -1.363 1.00 10.00 O ATOM 163 CG2 THR A 11 8.866 14.841 -1.252 1.00 10.00 C ATOM 0 H THR A 11 6.204 13.317 -3.775 1.00 10.00 H new ATOM 0 HA THR A 11 7.048 15.905 -3.044 1.00 10.00 H new ATOM 0 HB THR A 11 8.306 13.221 -2.504 1.00 10.00 H new ATOM 0 HG1 THR A 11 6.336 13.082 -1.495 1.00 10.00 H new ATOM 0 HG21 THR A 11 9.100 14.202 -0.401 1.00 10.00 H new ATOM 0 HG22 THR A 11 9.776 15.038 -1.818 1.00 10.00 H new ATOM 0 HG23 THR A 11 8.450 15.783 -0.895 1.00 10.00 H new ATOM 171 N CYS A 12 9.069 14.236 -5.064 1.00 10.00 N ATOM 172 CA CYS A 12 10.135 14.370 -6.049 1.00 10.00 C ATOM 173 C CYS A 12 9.753 15.487 -6.993 1.00 10.00 C ATOM 174 O CYS A 12 10.528 16.413 -7.144 1.00 10.00 O ATOM 175 CB CYS A 12 10.430 13.061 -6.796 1.00 10.00 C ATOM 176 SG CYS A 12 11.880 13.051 -7.856 1.00 10.00 S ATOM 0 H CYS A 12 8.666 13.300 -5.037 1.00 10.00 H new ATOM 0 HA CYS A 12 11.067 14.611 -5.537 1.00 10.00 H new ATOM 0 HB2 CYS A 12 10.541 12.265 -6.059 1.00 10.00 H new ATOM 0 HB3 CYS A 12 9.561 12.813 -7.405 1.00 10.00 H new ATOM 0 HG CYS A 12 11.565 13.520 -9.027 1.00 10.00 H new ATOM 181 N HIS A 13 8.512 15.520 -7.500 1.00 10.00 N ATOM 182 CA HIS A 13 8.015 16.589 -8.355 1.00 10.00 C ATOM 183 C HIS A 13 8.218 17.947 -7.727 1.00 10.00 C ATOM 184 O HIS A 13 8.527 18.882 -8.444 1.00 10.00 O ATOM 185 CB HIS A 13 6.542 16.401 -8.680 1.00 10.00 C ATOM 186 CG HIS A 13 6.178 16.975 -10.006 1.00 10.00 C ATOM 187 ND1 HIS A 13 5.510 18.162 -10.182 1.00 10.00 N ATOM 188 CD2 HIS A 13 6.393 16.391 -11.222 1.00 10.00 C ATOM 189 CE1 HIS A 13 5.305 18.302 -11.494 1.00 10.00 C ATOM 190 NE2 HIS A 13 5.833 17.243 -12.147 1.00 10.00 N ATOM 0 H HIS A 13 7.822 14.791 -7.321 1.00 10.00 H new ATOM 0 HA HIS A 13 8.592 16.540 -9.278 1.00 10.00 H new ATOM 0 HB2 HIS A 13 6.303 15.338 -8.669 1.00 10.00 H new ATOM 0 HB3 HIS A 13 5.938 16.872 -7.904 1.00 10.00 H new ATOM 0 HD2 HIS A 13 6.897 15.456 -11.417 1.00 10.00 H new ATOM 0 HE1 HIS A 13 4.796 19.132 -11.961 1.00 10.00 H new ATOM 0 HE2 HIS A 13 5.819 17.099 -13.157 1.00 10.00 H new ATOM 199 N LYS A 14 8.019 18.091 -6.422 1.00 10.00 N ATOM 200 CA LYS A 14 8.300 19.329 -5.700 1.00 10.00 C ATOM 201 C LYS A 14 9.723 19.818 -5.922 1.00 10.00 C ATOM 202 O LYS A 14 9.883 20.867 -6.539 1.00 10.00 O ATOM 203 CB LYS A 14 7.982 19.131 -4.212 1.00 10.00 C ATOM 204 CG LYS A 14 7.211 20.329 -3.667 1.00 10.00 C ATOM 205 CD LYS A 14 8.166 21.343 -3.028 1.00 10.00 C ATOM 206 CE LYS A 14 7.437 22.660 -2.758 1.00 10.00 C ATOM 207 NZ LYS A 14 7.275 23.433 -4.016 1.00 10.00 N ATOM 0 H LYS A 14 7.655 17.346 -5.829 1.00 10.00 H new ATOM 0 HA LYS A 14 7.657 20.115 -6.095 1.00 10.00 H new ATOM 0 HB2 LYS A 14 7.396 18.222 -4.077 1.00 10.00 H new ATOM 0 HB3 LYS A 14 8.907 19.000 -3.651 1.00 10.00 H new ATOM 0 HG2 LYS A 14 6.653 20.806 -4.473 1.00 10.00 H new ATOM 0 HG3 LYS A 14 6.482 19.994 -2.929 1.00 10.00 H new ATOM 0 HD2 LYS A 14 8.563 20.941 -2.096 1.00 10.00 H new ATOM 0 HD3 LYS A 14 9.016 21.518 -3.688 1.00 10.00 H new ATOM 0 HE2 LYS A 14 6.460 22.458 -2.320 1.00 10.00 H new ATOM 0 HE3 LYS A 14 7.996 23.250 -2.032 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 6.935 24.390 -3.794 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 8.191 23.496 -4.505 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 6.586 22.955 -4.631 1.00 10.00 H new ATOM 221 N GLU A 15 10.712 19.064 -5.449 1.00 10.00 N ATOM 222 CA GLU A 15 12.127 19.355 -5.717 1.00 10.00 C ATOM 223 C GLU A 15 12.473 19.278 -7.221 1.00 10.00 C ATOM 224 O GLU A 15 13.474 19.800 -7.684 1.00 10.00 O ATOM 225 CB GLU A 15 13.005 18.404 -4.891 1.00 10.00 C ATOM 226 CG GLU A 15 14.484 18.819 -4.963 1.00 10.00 C ATOM 227 CD GLU A 15 15.324 17.889 -5.867 1.00 10.00 C ATOM 228 OE1 GLU A 15 14.825 17.439 -6.926 1.00 10.00 O ATOM 229 OE2 GLU A 15 16.467 17.587 -5.455 1.00 10.00 O ATOM 0 H GLU A 15 10.562 18.237 -4.871 1.00 10.00 H new ATOM 0 HA GLU A 15 12.326 20.384 -5.417 1.00 10.00 H new ATOM 0 HB2 GLU A 15 12.673 18.406 -3.853 1.00 10.00 H new ATOM 0 HB3 GLU A 15 12.891 17.385 -5.260 1.00 10.00 H new ATOM 0 HG2 GLU A 15 14.552 19.840 -5.337 1.00 10.00 H new ATOM 0 HG3 GLU A 15 14.906 18.819 -3.958 1.00 10.00 H new ATOM 236 N CYS A 16 11.583 18.724 -8.039 1.00 10.00 N ATOM 237 CA CYS A 16 11.786 18.586 -9.457 1.00 10.00 C ATOM 238 C CYS A 16 11.414 19.881 -10.148 1.00 10.00 C ATOM 239 O CYS A 16 12.246 20.476 -10.796 1.00 10.00 O ATOM 240 CB CYS A 16 10.966 17.447 -10.039 1.00 10.00 C ATOM 241 SG CYS A 16 11.479 16.891 -11.676 1.00 10.00 S ATOM 0 H CYS A 16 10.688 18.355 -7.718 1.00 10.00 H new ATOM 0 HA CYS A 16 12.839 18.357 -9.623 1.00 10.00 H new ATOM 0 HB2 CYS A 16 11.012 16.600 -9.354 1.00 10.00 H new ATOM 0 HB3 CYS A 16 9.923 17.760 -10.089 1.00 10.00 H new ATOM 246 N SER A 17 10.162 20.334 -10.049 1.00 10.00 N ATOM 247 CA SER A 17 9.678 21.613 -10.554 1.00 10.00 C ATOM 248 C SER A 17 10.551 22.771 -10.085 1.00 10.00 C ATOM 249 O SER A 17 10.599 23.780 -10.775 1.00 10.00 O ATOM 250 CB SER A 17 8.245 21.888 -10.085 1.00 10.00 C ATOM 251 OG SER A 17 7.366 22.201 -11.149 1.00 10.00 O ATOM 0 H SER A 17 9.428 19.792 -9.593 1.00 10.00 H new ATOM 0 HA SER A 17 9.712 21.543 -11.641 1.00 10.00 H new ATOM 0 HB2 SER A 17 7.868 21.014 -9.555 1.00 10.00 H new ATOM 0 HB3 SER A 17 8.254 22.713 -9.373 1.00 10.00 H new ATOM 0 HG SER A 17 6.468 22.365 -10.794 1.00 10.00 H new ATOM 257 N ASP A 18 11.250 22.631 -8.949 1.00 10.00 N ATOM 258 CA ASP A 18 12.282 23.575 -8.498 1.00 10.00 C ATOM 259 C ASP A 18 13.316 23.877 -9.585 1.00 10.00 C ATOM 260 O ASP A 18 13.748 25.021 -9.720 1.00 10.00 O ATOM 261 CB ASP A 18 13.006 23.026 -7.267 1.00 10.00 C ATOM 262 CG ASP A 18 14.384 23.658 -7.031 1.00 10.00 C ATOM 263 OD1 ASP A 18 15.371 23.184 -7.641 1.00 10.00 O ATOM 264 OD2 ASP A 18 14.411 24.634 -6.252 1.00 10.00 O ATOM 0 H ASP A 18 11.112 21.848 -8.310 1.00 10.00 H new ATOM 0 HA ASP A 18 11.766 24.503 -8.252 1.00 10.00 H new ATOM 0 HB2 ASP A 18 12.385 23.191 -6.387 1.00 10.00 H new ATOM 0 HB3 ASP A 18 13.124 21.948 -7.376 1.00 10.00 H new ATOM 269 N LYS A 19 13.623 22.897 -10.450 1.00 10.00 N ATOM 270 CA LYS A 19 14.501 23.080 -11.588 1.00 10.00 C ATOM 271 C LYS A 19 13.987 24.133 -12.561 1.00 10.00 C ATOM 272 O LYS A 19 14.707 24.491 -13.493 1.00 10.00 O ATOM 273 CB LYS A 19 14.759 21.722 -12.263 1.00 10.00 C ATOM 274 CG LYS A 19 16.156 21.184 -11.947 1.00 10.00 C ATOM 275 CD LYS A 19 17.015 21.142 -13.215 1.00 10.00 C ATOM 276 CE LYS A 19 18.415 21.688 -12.927 1.00 10.00 C ATOM 277 NZ LYS A 19 18.908 22.486 -14.076 1.00 10.00 N ATOM 0 H LYS A 19 13.257 21.948 -10.367 1.00 10.00 H new ATOM 0 HA LYS A 19 15.453 23.470 -11.229 1.00 10.00 H new ATOM 0 HB2 LYS A 19 14.010 21.003 -11.931 1.00 10.00 H new ATOM 0 HB3 LYS A 19 14.645 21.826 -13.342 1.00 10.00 H new ATOM 0 HG2 LYS A 19 16.634 21.815 -11.198 1.00 10.00 H new ATOM 0 HG3 LYS A 19 16.079 20.184 -11.520 1.00 10.00 H new ATOM 0 HD2 LYS A 19 17.085 20.118 -13.581 1.00 10.00 H new ATOM 0 HD3 LYS A 19 16.543 21.730 -14.002 1.00 10.00 H new ATOM 0 HE2 LYS A 19 18.393 22.307 -12.030 1.00 10.00 H new ATOM 0 HE3 LYS A 19 19.100 20.863 -12.729 1.00 10.00 H new ATOM 0 HZ1 LYS A 19 19.859 22.849 -13.864 1.00 10.00 H new ATOM 0 HZ2 LYS A 19 18.948 21.885 -14.924 1.00 10.00 H new ATOM 0 HZ3 LYS A 19 18.263 23.284 -14.247 1.00 10.00 H new ATOM 291 N GLY A 20 12.736 24.556 -12.393 1.00 10.00 N ATOM 292 CA GLY A 20 12.035 25.532 -13.201 1.00 10.00 C ATOM 293 C GLY A 20 11.474 24.894 -14.465 1.00 10.00 C ATOM 294 O GLY A 20 11.025 25.589 -15.370 1.00 10.00 O ATOM 0 H GLY A 20 12.153 24.198 -11.637 1.00 10.00 H new ATOM 0 HA2 GLY A 20 11.224 25.974 -12.622 1.00 10.00 H new ATOM 0 HA3 GLY A 20 12.713 26.342 -13.469 1.00 10.00 H new ATOM 298 N ASN A 21 11.561 23.567 -14.579 1.00 10.00 N ATOM 299 CA ASN A 21 10.989 22.820 -15.679 1.00 10.00 C ATOM 300 C ASN A 21 9.456 22.729 -15.572 1.00 10.00 C ATOM 301 O ASN A 21 8.814 23.182 -14.626 1.00 10.00 O ATOM 302 CB ASN A 21 11.636 21.426 -15.735 1.00 10.00 C ATOM 303 CG ASN A 21 11.651 20.742 -14.395 1.00 10.00 C ATOM 304 OD1 ASN A 21 10.793 20.953 -13.569 1.00 10.00 O ATOM 305 ND2 ASN A 21 12.653 19.934 -14.158 1.00 10.00 N ATOM 0 H ASN A 21 12.040 22.981 -13.895 1.00 10.00 H new ATOM 0 HA ASN A 21 11.200 23.347 -16.609 1.00 10.00 H new ATOM 0 HB2 ASN A 21 11.094 20.806 -16.449 1.00 10.00 H new ATOM 0 HB3 ASN A 21 12.658 21.518 -16.104 1.00 10.00 H new ATOM 0 HD21 ASN A 21 12.726 19.462 -13.257 1.00 10.00 H new ATOM 0 HD22 ASN A 21 13.361 19.776 -14.875 1.00 10.00 H new ATOM 312 N GLY A 22 8.863 22.070 -16.566 1.00 10.00 N ATOM 313 CA GLY A 22 7.436 21.815 -16.574 1.00 10.00 C ATOM 314 C GLY A 22 7.081 20.591 -15.758 1.00 10.00 C ATOM 315 O GLY A 22 7.866 19.650 -15.642 1.00 10.00 O ATOM 0 H GLY A 22 9.359 21.703 -17.379 1.00 10.00 H new ATOM 0 HA2 GLY A 22 6.909 22.683 -16.177 1.00 10.00 H new ATOM 0 HA3 GLY A 22 7.097 21.679 -17.601 1.00 10.00 H new ATOM 319 N PHE A 23 5.841 20.567 -15.280 1.00 10.00 N ATOM 320 CA PHE A 23 5.290 19.456 -14.544 1.00 10.00 C ATOM 321 C PHE A 23 5.359 18.181 -15.353 1.00 10.00 C ATOM 322 O PHE A 23 5.936 17.239 -14.857 1.00 10.00 O ATOM 323 CB PHE A 23 3.846 19.762 -14.140 1.00 10.00 C ATOM 324 CG PHE A 23 2.956 20.137 -15.304 1.00 10.00 C ATOM 325 CD1 PHE A 23 2.273 19.142 -16.031 1.00 10.00 C ATOM 326 CD2 PHE A 23 2.872 21.481 -15.706 1.00 10.00 C ATOM 327 CE1 PHE A 23 1.525 19.487 -17.166 1.00 10.00 C ATOM 328 CE2 PHE A 23 2.100 21.830 -16.826 1.00 10.00 C ATOM 329 CZ PHE A 23 1.427 20.833 -17.556 1.00 10.00 C ATOM 0 H PHE A 23 5.185 21.339 -15.401 1.00 10.00 H new ATOM 0 HA PHE A 23 5.885 19.310 -13.643 1.00 10.00 H new ATOM 0 HB2 PHE A 23 3.426 18.890 -13.639 1.00 10.00 H new ATOM 0 HB3 PHE A 23 3.845 20.577 -13.416 1.00 10.00 H new ATOM 0 HD1 PHE A 23 2.326 18.111 -15.713 1.00 10.00 H new ATOM 0 HD2 PHE A 23 3.400 22.244 -15.154 1.00 10.00 H new ATOM 0 HE1 PHE A 23 1.026 18.720 -17.739 1.00 10.00 H new ATOM 0 HE2 PHE A 23 2.023 22.864 -17.127 1.00 10.00 H new ATOM 0 HZ PHE A 23 0.834 21.103 -18.417 1.00 10.00 H new ATOM 339 N THR A 24 4.931 18.200 -16.607 1.00 10.00 N ATOM 340 CA THR A 24 4.840 17.018 -17.456 1.00 10.00 C ATOM 341 C THR A 24 6.208 16.374 -17.604 1.00 10.00 C ATOM 342 O THR A 24 6.414 15.204 -17.312 1.00 10.00 O ATOM 343 CB THR A 24 4.252 17.428 -18.811 1.00 10.00 C ATOM 344 OG1 THR A 24 2.908 17.046 -18.810 1.00 10.00 O ATOM 345 CG2 THR A 24 4.922 16.773 -20.015 1.00 10.00 C ATOM 0 H THR A 24 4.630 19.056 -17.074 1.00 10.00 H new ATOM 0 HA THR A 24 4.183 16.276 -17.003 1.00 10.00 H new ATOM 0 HB THR A 24 4.406 18.502 -18.917 1.00 10.00 H new ATOM 0 HG1 THR A 24 2.395 17.655 -18.239 1.00 10.00 H new ATOM 0 HG21 THR A 24 4.443 17.120 -20.931 1.00 10.00 H new ATOM 0 HG22 THR A 24 5.978 17.041 -20.034 1.00 10.00 H new ATOM 0 HG23 THR A 24 4.824 15.690 -19.942 1.00 10.00 H new ATOM 353 N PHE A 25 7.182 17.162 -18.053 1.00 10.00 N ATOM 354 CA PHE A 25 8.544 16.701 -18.211 1.00 10.00 C ATOM 355 C PHE A 25 9.064 16.130 -16.902 1.00 10.00 C ATOM 356 O PHE A 25 9.625 15.042 -16.901 1.00 10.00 O ATOM 357 CB PHE A 25 9.393 17.893 -18.636 1.00 10.00 C ATOM 358 CG PHE A 25 10.879 17.651 -18.496 1.00 10.00 C ATOM 359 CD1 PHE A 25 11.562 16.907 -19.472 1.00 10.00 C ATOM 360 CD2 PHE A 25 11.567 18.124 -17.361 1.00 10.00 C ATOM 361 CE1 PHE A 25 12.942 16.674 -19.336 1.00 10.00 C ATOM 362 CE2 PHE A 25 12.947 17.896 -17.227 1.00 10.00 C ATOM 363 CZ PHE A 25 13.635 17.176 -18.220 1.00 10.00 C ATOM 0 H PHE A 25 7.041 18.137 -18.316 1.00 10.00 H new ATOM 0 HA PHE A 25 8.590 15.913 -18.963 1.00 10.00 H new ATOM 0 HB2 PHE A 25 9.168 18.138 -19.674 1.00 10.00 H new ATOM 0 HB3 PHE A 25 9.115 18.760 -18.036 1.00 10.00 H new ATOM 0 HD1 PHE A 25 11.028 16.515 -20.325 1.00 10.00 H new ATOM 0 HD2 PHE A 25 11.033 18.663 -16.593 1.00 10.00 H new ATOM 0 HE1 PHE A 25 13.470 16.109 -20.090 1.00 10.00 H new ATOM 0 HE2 PHE A 25 13.477 18.272 -16.365 1.00 10.00 H new ATOM 0 HZ PHE A 25 14.698 17.008 -18.125 1.00 10.00 H new ATOM 373 N CYS A 26 8.859 16.859 -15.801 1.00 10.00 N ATOM 374 CA CYS A 26 9.221 16.386 -14.494 1.00 10.00 C ATOM 375 C CYS A 26 8.447 15.137 -14.117 1.00 10.00 C ATOM 376 O CYS A 26 8.982 14.326 -13.405 1.00 10.00 O ATOM 377 CB CYS A 26 8.976 17.453 -13.438 1.00 10.00 C ATOM 378 SG CYS A 26 10.488 18.191 -12.849 1.00 10.00 S ATOM 0 H CYS A 26 8.438 17.788 -15.807 1.00 10.00 H new ATOM 0 HA CYS A 26 10.284 16.147 -14.532 1.00 10.00 H new ATOM 0 HB2 CYS A 26 8.334 18.230 -13.853 1.00 10.00 H new ATOM 0 HB3 CYS A 26 8.440 17.012 -12.598 1.00 10.00 H new ATOM 383 N GLU A 27 7.208 14.966 -14.545 1.00 10.00 N ATOM 384 CA GLU A 27 6.367 13.805 -14.301 1.00 10.00 C ATOM 385 C GLU A 27 7.031 12.587 -14.899 1.00 10.00 C ATOM 386 O GLU A 27 7.476 11.725 -14.156 1.00 10.00 O ATOM 387 CB GLU A 27 4.959 14.017 -14.894 1.00 10.00 C ATOM 388 CG GLU A 27 3.882 14.066 -13.813 1.00 10.00 C ATOM 389 CD GLU A 27 2.786 15.085 -14.097 1.00 10.00 C ATOM 390 OE1 GLU A 27 3.146 16.265 -14.331 1.00 10.00 O ATOM 391 OE2 GLU A 27 1.601 14.704 -14.019 1.00 10.00 O ATOM 0 H GLU A 27 6.734 15.675 -15.105 1.00 10.00 H new ATOM 0 HA GLU A 27 6.248 13.658 -13.227 1.00 10.00 H new ATOM 0 HB2 GLU A 27 4.942 14.946 -15.464 1.00 10.00 H new ATOM 0 HB3 GLU A 27 4.735 13.210 -15.592 1.00 10.00 H new ATOM 0 HG2 GLU A 27 3.432 13.078 -13.713 1.00 10.00 H new ATOM 0 HG3 GLU A 27 4.348 14.302 -12.856 1.00 10.00 H new ATOM 398 N MET A 28 7.281 12.595 -16.209 1.00 10.00 N ATOM 399 CA MET A 28 7.986 11.497 -16.868 1.00 10.00 C ATOM 400 C MET A 28 9.417 11.309 -16.359 1.00 10.00 C ATOM 401 O MET A 28 10.062 10.312 -16.682 1.00 10.00 O ATOM 402 CB MET A 28 8.009 11.763 -18.375 1.00 10.00 C ATOM 403 CG MET A 28 6.929 10.961 -19.089 1.00 10.00 C ATOM 404 SD MET A 28 6.404 11.786 -20.612 1.00 10.00 S ATOM 405 CE MET A 28 5.169 10.597 -21.174 1.00 10.00 C ATOM 0 H MET A 28 7.005 13.352 -16.835 1.00 10.00 H new ATOM 0 HA MET A 28 7.449 10.577 -16.637 1.00 10.00 H new ATOM 0 HB2 MET A 28 7.860 12.826 -18.562 1.00 10.00 H new ATOM 0 HB3 MET A 28 8.987 11.502 -18.779 1.00 10.00 H new ATOM 0 HG2 MET A 28 7.306 9.965 -19.323 1.00 10.00 H new ATOM 0 HG3 MET A 28 6.072 10.831 -18.428 1.00 10.00 H new ATOM 0 HE1 MET A 28 4.732 10.942 -22.111 1.00 10.00 H new ATOM 0 HE2 MET A 28 5.642 9.627 -21.329 1.00 10.00 H new ATOM 0 HE3 MET A 28 4.386 10.503 -20.422 1.00 10.00 H new ATOM 415 N LYS A 29 9.930 12.275 -15.587 1.00 10.00 N ATOM 416 CA LYS A 29 11.261 12.239 -15.015 1.00 10.00 C ATOM 417 C LYS A 29 11.269 11.682 -13.613 1.00 10.00 C ATOM 418 O LYS A 29 11.869 10.641 -13.429 1.00 10.00 O ATOM 419 CB LYS A 29 11.892 13.620 -15.084 1.00 10.00 C ATOM 420 CG LYS A 29 13.414 13.483 -15.071 1.00 10.00 C ATOM 421 CD LYS A 29 14.005 13.826 -13.699 1.00 10.00 C ATOM 422 CE LYS A 29 14.906 15.059 -13.804 1.00 10.00 C ATOM 423 NZ LYS A 29 16.328 14.675 -13.651 1.00 10.00 N ATOM 0 H LYS A 29 9.411 13.118 -15.343 1.00 10.00 H new ATOM 0 HA LYS A 29 11.866 11.554 -15.609 1.00 10.00 H new ATOM 0 HB2 LYS A 29 11.570 14.134 -15.989 1.00 10.00 H new ATOM 0 HB3 LYS A 29 11.563 14.225 -14.239 1.00 10.00 H new ATOM 0 HG2 LYS A 29 13.689 12.463 -15.341 1.00 10.00 H new ATOM 0 HG3 LYS A 29 13.845 14.140 -15.827 1.00 10.00 H new ATOM 0 HD2 LYS A 29 13.202 14.013 -12.986 1.00 10.00 H new ATOM 0 HD3 LYS A 29 14.578 12.980 -13.320 1.00 10.00 H new ATOM 0 HE2 LYS A 29 14.756 15.546 -14.768 1.00 10.00 H new ATOM 0 HE3 LYS A 29 14.634 15.783 -13.036 1.00 10.00 H new ATOM 0 HZ1 LYS A 29 16.926 15.522 -13.725 1.00 10.00 H new ATOM 0 HZ2 LYS A 29 16.470 14.231 -12.721 1.00 10.00 H new ATOM 0 HZ3 LYS A 29 16.588 14.001 -14.400 1.00 10.00 H new ATOM 437 N CYS A 30 10.628 12.353 -12.662 1.00 10.00 N ATOM 438 CA CYS A 30 10.367 11.910 -11.303 1.00 10.00 C ATOM 439 C CYS A 30 9.876 10.458 -11.269 1.00 10.00 C ATOM 440 O CYS A 30 10.149 9.746 -10.309 1.00 10.00 O ATOM 441 CB CYS A 30 9.285 12.791 -10.674 1.00 10.00 C ATOM 442 SG CYS A 30 9.807 14.425 -10.211 1.00 10.00 S ATOM 0 H CYS A 30 10.252 13.285 -12.836 1.00 10.00 H new ATOM 0 HA CYS A 30 11.303 11.983 -10.749 1.00 10.00 H new ATOM 0 HB2 CYS A 30 8.457 12.878 -11.377 1.00 10.00 H new ATOM 0 HB3 CYS A 30 8.899 12.287 -9.788 1.00 10.00 H new ATOM 0 HG CYS A 30 10.395 14.995 -11.220 1.00 10.00 H new ATOM 447 N ASP A 31 9.186 10.031 -12.335 1.00 10.00 N ATOM 448 CA ASP A 31 8.780 8.648 -12.531 1.00 10.00 C ATOM 449 C ASP A 31 9.986 7.727 -12.556 1.00 10.00 C ATOM 450 O ASP A 31 10.127 6.853 -11.722 1.00 10.00 O ATOM 451 CB ASP A 31 8.030 8.487 -13.865 1.00 10.00 C ATOM 452 CG ASP A 31 6.973 7.388 -13.837 1.00 10.00 C ATOM 453 OD1 ASP A 31 6.979 6.555 -12.906 1.00 10.00 O ATOM 454 OD2 ASP A 31 6.101 7.456 -14.729 1.00 10.00 O ATOM 0 H ASP A 31 8.894 10.651 -13.091 1.00 10.00 H new ATOM 0 HA ASP A 31 8.128 8.382 -11.699 1.00 10.00 H new ATOM 0 HB2 ASP A 31 7.553 9.433 -14.122 1.00 10.00 H new ATOM 0 HB3 ASP A 31 8.750 8.269 -14.654 1.00 10.00 H new ATOM 459 N THR A 32 10.873 7.929 -13.532 1.00 10.00 N ATOM 460 CA THR A 32 12.097 7.149 -13.656 1.00 10.00 C ATOM 461 C THR A 32 13.073 7.448 -12.518 1.00 10.00 C ATOM 462 O THR A 32 13.875 6.579 -12.199 1.00 10.00 O ATOM 463 CB THR A 32 12.725 7.410 -15.033 1.00 10.00 C ATOM 464 OG1 THR A 32 12.116 6.587 -16.004 1.00 10.00 O ATOM 465 CG2 THR A 32 14.219 7.113 -15.110 1.00 10.00 C ATOM 0 H THR A 32 10.760 8.638 -14.256 1.00 10.00 H new ATOM 0 HA THR A 32 11.853 6.089 -13.577 1.00 10.00 H new ATOM 0 HB THR A 32 12.569 8.474 -15.210 1.00 10.00 H new ATOM 0 HG1 THR A 32 12.520 6.760 -16.880 1.00 10.00 H new ATOM 0 HG21 THR A 32 14.581 7.324 -16.116 1.00 10.00 H new ATOM 0 HG22 THR A 32 14.752 7.739 -14.394 1.00 10.00 H new ATOM 0 HG23 THR A 32 14.394 6.063 -14.875 1.00 10.00 H new ATOM 473 N ASP A 33 13.031 8.647 -11.928 1.00 10.00 N ATOM 474 CA ASP A 33 13.849 9.032 -10.782 1.00 10.00 C ATOM 475 C ASP A 33 13.657 8.031 -9.642 1.00 10.00 C ATOM 476 O ASP A 33 14.519 7.185 -9.382 1.00 10.00 O ATOM 477 CB ASP A 33 13.495 10.456 -10.320 1.00 10.00 C ATOM 478 CG ASP A 33 14.204 10.907 -9.035 1.00 10.00 C ATOM 479 OD1 ASP A 33 13.980 10.311 -7.960 1.00 10.00 O ATOM 480 OD2 ASP A 33 14.946 11.904 -9.155 1.00 10.00 O ATOM 0 H ASP A 33 12.411 9.392 -12.245 1.00 10.00 H new ATOM 0 HA ASP A 33 14.897 9.024 -11.080 1.00 10.00 H new ATOM 0 HB2 ASP A 33 13.741 11.155 -11.119 1.00 10.00 H new ATOM 0 HB3 ASP A 33 12.418 10.516 -10.165 1.00 10.00 H new ATOM 485 N CYS A 34 12.508 8.132 -8.972 1.00 10.00 N ATOM 486 CA CYS A 34 12.226 7.320 -7.817 1.00 10.00 C ATOM 487 C CYS A 34 11.518 6.102 -8.346 1.00 10.00 C ATOM 488 O CYS A 34 10.313 6.153 -8.507 1.00 10.00 O ATOM 489 CB CYS A 34 11.377 8.080 -6.789 1.00 10.00 C ATOM 490 SG CYS A 34 11.479 7.376 -5.120 1.00 10.00 S ATOM 0 H CYS A 34 11.760 8.778 -9.223 1.00 10.00 H new ATOM 0 HA CYS A 34 13.137 7.045 -7.285 1.00 10.00 H new ATOM 0 HB2 CYS A 34 11.700 9.121 -6.758 1.00 10.00 H new ATOM 0 HB3 CYS A 34 10.337 8.079 -7.114 1.00 10.00 H new