USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 233 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 0 GLY N :NH3+ -109:sc= 0.0424 (180deg=0) USER MOD Single : A 1 HIS : no HD1:sc= -0.0862 X(o=-0.086,f=-0.019) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 38:sc= 0.0133 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -2.8! C(o=-2.8!,f=-4.8!) USER MOD Single : A 16 ASN : amide:sc= -3.05! C(o=-3.1!,f=-6.1!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 93:sc= 0.00427 USER MOD Single : A 30 LYS NZ :NH3+ -163:sc= 2.45 (180deg=2.24) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 0 -18.077 -3.876 7.924 1.00 0.00 N ATOM 2 CA GLY A 0 -18.657 -2.550 8.035 1.00 0.00 C ATOM 3 C GLY A 0 -18.663 -1.808 6.713 1.00 0.00 C ATOM 4 O GLY A 0 -17.823 -2.057 5.848 1.00 0.00 O ATOM 0 H1 GLY A 0 -18.826 -4.591 8.016 1.00 0.00 H new ATOM 0 H2 GLY A 0 -17.615 -3.976 6.998 1.00 0.00 H new ATOM 0 H3 GLY A 0 -17.374 -4.012 8.678 1.00 0.00 H new ATOM 0 HA2 GLY A 0 -19.678 -2.633 8.406 1.00 0.00 H new ATOM 0 HA3 GLY A 0 -18.097 -1.972 8.770 1.00 0.00 H new ATOM 8 N HIS A 1 -19.614 -0.891 6.555 1.00 0.00 N ATOM 9 CA HIS A 1 -19.725 -0.110 5.328 1.00 0.00 C ATOM 10 C HIS A 1 -18.347 0.210 4.760 1.00 0.00 C ATOM 11 O HIS A 1 -18.007 -0.212 3.655 1.00 0.00 O ATOM 12 CB HIS A 1 -20.494 1.185 5.591 1.00 0.00 C ATOM 13 CG HIS A 1 -21.907 0.962 6.038 1.00 0.00 C ATOM 14 ND1 HIS A 1 -22.721 1.978 6.495 1.00 0.00 N ATOM 15 CD2 HIS A 1 -22.649 -0.168 6.095 1.00 0.00 C ATOM 16 CE1 HIS A 1 -23.902 1.481 6.815 1.00 0.00 C ATOM 17 NE2 HIS A 1 -23.886 0.181 6.582 1.00 0.00 N ATOM 0 H HIS A 1 -20.317 -0.671 7.260 1.00 0.00 H new ATOM 0 HA HIS A 1 -20.270 -0.706 4.596 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -19.968 1.762 6.351 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -20.500 1.786 4.682 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -22.329 -1.160 5.811 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -24.739 2.043 7.202 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -24.664 -0.459 6.738 1.00 0.00 H new ATOM 25 N MET A 2 -17.557 0.959 5.522 1.00 0.00 N ATOM 26 CA MET A 2 -16.214 1.336 5.094 1.00 0.00 C ATOM 27 C MET A 2 -15.355 0.099 4.849 1.00 0.00 C ATOM 28 O MET A 2 -15.759 -1.021 5.163 1.00 0.00 O ATOM 29 CB MET A 2 -15.554 2.232 6.144 1.00 0.00 C ATOM 30 CG MET A 2 -14.866 1.458 7.256 1.00 0.00 C ATOM 31 SD MET A 2 -15.908 0.158 7.946 1.00 0.00 S ATOM 32 CE MET A 2 -15.988 0.663 9.662 1.00 0.00 C ATOM 0 H MET A 2 -17.823 1.317 6.439 1.00 0.00 H new ATOM 0 HA MET A 2 -16.298 1.888 4.158 1.00 0.00 H new ATOM 0 HB2 MET A 2 -14.823 2.875 5.654 1.00 0.00 H new ATOM 0 HB3 MET A 2 -16.310 2.884 6.580 1.00 0.00 H new ATOM 0 HG2 MET A 2 -13.947 1.016 6.871 1.00 0.00 H new ATOM 0 HG3 MET A 2 -14.579 2.148 8.050 1.00 0.00 H new ATOM 0 HE1 MET A 2 -16.600 -0.045 10.221 1.00 0.00 H new ATOM 0 HE2 MET A 2 -14.982 0.684 10.082 1.00 0.00 H new ATOM 0 HE3 MET A 2 -16.430 1.657 9.729 1.00 0.00 H new ATOM 42 N VAL A 3 -14.169 0.310 4.287 1.00 0.00 N ATOM 43 CA VAL A 3 -13.253 -0.787 4.002 1.00 0.00 C ATOM 44 C VAL A 3 -12.025 -0.727 4.903 1.00 0.00 C ATOM 45 O VAL A 3 -11.099 0.044 4.656 1.00 0.00 O ATOM 46 CB VAL A 3 -12.798 -0.769 2.530 1.00 0.00 C ATOM 47 CG1 VAL A 3 -13.993 -0.892 1.599 1.00 0.00 C ATOM 48 CG2 VAL A 3 -12.007 0.497 2.233 1.00 0.00 C ATOM 0 H VAL A 3 -13.820 1.231 4.020 1.00 0.00 H new ATOM 0 HA VAL A 3 -13.796 -1.712 4.196 1.00 0.00 H new ATOM 0 HB VAL A 3 -12.147 -1.626 2.359 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -13.651 -0.877 0.564 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -14.513 -1.830 1.796 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -14.673 -0.057 1.768 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -11.693 0.494 1.189 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.633 1.369 2.421 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -11.128 0.536 2.876 1.00 0.00 H new ATOM 58 N ILE A 4 -12.027 -1.547 5.950 1.00 0.00 N ATOM 59 CA ILE A 4 -10.912 -1.588 6.888 1.00 0.00 C ATOM 60 C ILE A 4 -9.920 -2.684 6.516 1.00 0.00 C ATOM 61 O ILE A 4 -9.583 -3.536 7.336 1.00 0.00 O ATOM 62 CB ILE A 4 -11.398 -1.820 8.331 1.00 0.00 C ATOM 63 CG1 ILE A 4 -12.616 -2.748 8.338 1.00 0.00 C ATOM 64 CG2 ILE A 4 -11.733 -0.494 8.997 1.00 0.00 C ATOM 65 CD1 ILE A 4 -12.920 -3.333 9.699 1.00 0.00 C ATOM 0 H ILE A 4 -12.787 -2.191 6.169 1.00 0.00 H new ATOM 0 HA ILE A 4 -10.417 -0.619 6.831 1.00 0.00 H new ATOM 0 HB ILE A 4 -10.597 -2.296 8.897 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -13.487 -2.195 7.986 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -12.448 -3.561 7.631 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -12.075 -0.675 10.016 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -10.844 0.137 9.019 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -12.520 0.007 8.434 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -13.794 -3.980 9.630 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -12.065 -3.914 10.044 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -13.120 -2.527 10.405 1.00 0.00 H new ATOM 77 N GLY A 5 -9.452 -2.654 5.270 1.00 0.00 N ATOM 78 CA GLY A 5 -8.501 -3.649 4.811 1.00 0.00 C ATOM 79 C GLY A 5 -7.076 -3.136 4.818 1.00 0.00 C ATOM 80 O GLY A 5 -6.128 -3.906 4.659 1.00 0.00 O ATOM 0 H GLY A 5 -9.715 -1.958 4.572 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.569 -4.532 5.446 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -8.766 -3.962 3.801 1.00 0.00 H new ATOM 84 N THR A 6 -6.920 -1.828 5.001 1.00 0.00 N ATOM 85 CA THR A 6 -5.600 -1.211 5.025 1.00 0.00 C ATOM 86 C THR A 6 -4.580 -2.122 5.699 1.00 0.00 C ATOM 87 O THR A 6 -4.842 -2.683 6.763 1.00 0.00 O ATOM 88 CB THR A 6 -5.625 0.143 5.759 1.00 0.00 C ATOM 89 OG1 THR A 6 -6.235 -0.008 7.046 1.00 0.00 O ATOM 90 CG2 THR A 6 -6.388 1.182 4.950 1.00 0.00 C ATOM 0 H THR A 6 -7.693 -1.176 5.135 1.00 0.00 H new ATOM 0 HA THR A 6 -5.309 -1.048 3.987 1.00 0.00 H new ATOM 0 HB THR A 6 -4.597 0.484 5.883 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.966 -0.866 7.437 1.00 0.00 H new ATOM 0 HG21 THR A 6 -6.393 2.130 5.488 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.905 1.316 3.982 1.00 0.00 H new ATOM 0 HG23 THR A 6 -7.414 0.845 4.800 1.00 0.00 H new ATOM 98 N TRP A 7 -3.417 -2.264 5.074 1.00 0.00 N ATOM 99 CA TRP A 7 -2.356 -3.107 5.615 1.00 0.00 C ATOM 100 C TRP A 7 -1.257 -2.262 6.246 1.00 0.00 C ATOM 101 O TRP A 7 -0.884 -1.215 5.715 1.00 0.00 O ATOM 102 CB TRP A 7 -1.768 -3.991 4.513 1.00 0.00 C ATOM 103 CG TRP A 7 -1.551 -3.264 3.221 1.00 0.00 C ATOM 104 CD1 TRP A 7 -2.513 -2.827 2.355 1.00 0.00 C ATOM 105 CD2 TRP A 7 -0.293 -2.893 2.647 1.00 0.00 C ATOM 106 NE1 TRP A 7 -1.928 -2.206 1.278 1.00 0.00 N ATOM 107 CE2 TRP A 7 -0.567 -2.232 1.433 1.00 0.00 C ATOM 108 CE3 TRP A 7 1.038 -3.052 3.042 1.00 0.00 C ATOM 109 CZ2 TRP A 7 0.441 -1.734 0.613 1.00 0.00 C ATOM 110 CZ3 TRP A 7 2.038 -2.557 2.227 1.00 0.00 C ATOM 111 CH2 TRP A 7 1.735 -1.903 1.025 1.00 0.00 C ATOM 0 H TRP A 7 -3.184 -1.807 4.192 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.789 -3.741 6.389 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -0.818 -4.401 4.855 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.436 -4.835 4.339 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -3.576 -2.951 2.496 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.427 -1.792 0.490 1.00 0.00 H new ATOM 0 HE3 TRP A 7 1.281 -3.553 3.968 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.210 -1.232 -0.315 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.070 -2.676 2.521 1.00 0.00 H new ATOM 0 HH2 TRP A 7 2.539 -1.525 0.411 1.00 0.00 H new ATOM 122 N ASP A 8 -0.742 -2.720 7.381 1.00 0.00 N ATOM 123 CA ASP A 8 0.317 -2.005 8.084 1.00 0.00 C ATOM 124 C ASP A 8 1.683 -2.605 7.765 1.00 0.00 C ATOM 125 O ASP A 8 1.854 -3.825 7.769 1.00 0.00 O ATOM 126 CB ASP A 8 0.071 -2.041 9.593 1.00 0.00 C ATOM 127 CG ASP A 8 -1.405 -2.023 9.940 1.00 0.00 C ATOM 128 OD1 ASP A 8 -2.203 -1.538 9.111 1.00 0.00 O ATOM 129 OD2 ASP A 8 -1.762 -2.495 11.040 1.00 0.00 O ATOM 0 H ASP A 8 -1.041 -3.584 7.834 1.00 0.00 H new ATOM 0 HA ASP A 8 0.307 -0.969 7.746 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.529 -2.937 10.011 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.561 -1.186 10.059 1.00 0.00 H new ATOM 134 N CYS A 9 2.653 -1.740 7.488 1.00 0.00 N ATOM 135 CA CYS A 9 4.003 -2.183 7.164 1.00 0.00 C ATOM 136 C CYS A 9 4.620 -2.945 8.333 1.00 0.00 C ATOM 137 O CYS A 9 4.063 -2.977 9.430 1.00 0.00 O ATOM 138 CB CYS A 9 4.883 -0.985 6.802 1.00 0.00 C ATOM 139 SG CYS A 9 6.252 -1.382 5.667 1.00 0.00 S ATOM 0 H CYS A 9 2.529 -0.728 7.482 1.00 0.00 H new ATOM 0 HA CYS A 9 3.942 -2.853 6.306 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.260 -0.215 6.347 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.296 -0.561 7.718 1.00 0.00 H new ATOM 144 N ASP A 10 5.774 -3.559 8.089 1.00 0.00 N ATOM 145 CA ASP A 10 6.468 -4.320 9.121 1.00 0.00 C ATOM 146 C ASP A 10 7.936 -3.916 9.200 1.00 0.00 C ATOM 147 O ASP A 10 8.721 -4.522 9.931 1.00 0.00 O ATOM 148 CB ASP A 10 6.352 -5.820 8.844 1.00 0.00 C ATOM 149 CG ASP A 10 6.452 -6.652 10.107 1.00 0.00 C ATOM 150 OD1 ASP A 10 6.250 -6.091 11.203 1.00 0.00 O ATOM 151 OD2 ASP A 10 6.732 -7.864 9.998 1.00 0.00 O ATOM 0 H ASP A 10 6.248 -3.544 7.186 1.00 0.00 H new ATOM 0 HA ASP A 10 5.998 -4.098 10.079 1.00 0.00 H new ATOM 0 HB2 ASP A 10 5.400 -6.023 8.353 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.138 -6.120 8.151 1.00 0.00 H new ATOM 156 N THR A 11 8.303 -2.888 8.440 1.00 0.00 N ATOM 157 CA THR A 11 9.678 -2.404 8.422 1.00 0.00 C ATOM 158 C THR A 11 9.742 -0.918 8.756 1.00 0.00 C ATOM 159 O THR A 11 10.383 -0.517 9.728 1.00 0.00 O ATOM 160 CB THR A 11 10.338 -2.639 7.049 1.00 0.00 C ATOM 161 OG1 THR A 11 10.737 -4.008 6.925 1.00 0.00 O ATOM 162 CG2 THR A 11 11.547 -1.735 6.869 1.00 0.00 C ATOM 0 H THR A 11 7.667 -2.375 7.829 1.00 0.00 H new ATOM 0 HA THR A 11 10.222 -2.968 9.180 1.00 0.00 H new ATOM 0 HB THR A 11 9.608 -2.402 6.274 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.154 -4.149 6.049 1.00 0.00 H new ATOM 0 HG21 THR A 11 11.996 -1.918 5.893 1.00 0.00 H new ATOM 0 HG22 THR A 11 11.235 -0.693 6.935 1.00 0.00 H new ATOM 0 HG23 THR A 11 12.278 -1.945 7.650 1.00 0.00 H new ATOM 170 N CYS A 12 9.075 -0.105 7.946 1.00 0.00 N ATOM 171 CA CYS A 12 9.056 1.338 8.155 1.00 0.00 C ATOM 172 C CYS A 12 7.933 1.734 9.108 1.00 0.00 C ATOM 173 O CYS A 12 7.957 2.815 9.700 1.00 0.00 O ATOM 174 CB CYS A 12 8.887 2.066 6.820 1.00 0.00 C ATOM 175 SG CYS A 12 7.152 2.371 6.354 1.00 0.00 S ATOM 0 H CYS A 12 8.539 -0.421 7.137 1.00 0.00 H new ATOM 0 HA CYS A 12 10.007 1.628 8.601 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.412 3.020 6.870 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.365 1.480 6.035 1.00 0.00 H new ATOM 180 N LEU A 13 6.950 0.853 9.254 1.00 0.00 N ATOM 181 CA LEU A 13 5.816 1.109 10.137 1.00 0.00 C ATOM 182 C LEU A 13 4.901 2.179 9.550 1.00 0.00 C ATOM 183 O LEU A 13 4.891 3.322 10.007 1.00 0.00 O ATOM 184 CB LEU A 13 6.309 1.545 11.518 1.00 0.00 C ATOM 185 CG LEU A 13 7.559 0.836 12.040 1.00 0.00 C ATOM 186 CD1 LEU A 13 7.895 1.309 13.445 1.00 0.00 C ATOM 187 CD2 LEU A 13 7.364 -0.674 12.016 1.00 0.00 C ATOM 0 H LEU A 13 6.915 -0.045 8.772 1.00 0.00 H new ATOM 0 HA LEU A 13 5.247 0.185 10.236 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.509 2.616 11.489 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.502 1.391 12.235 1.00 0.00 H new ATOM 0 HG LEU A 13 8.394 1.086 11.386 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.787 0.793 13.799 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.078 2.383 13.433 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.061 1.090 14.112 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.263 -1.163 12.391 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.516 -0.941 12.646 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.173 -1.000 10.994 1.00 0.00 H new ATOM 199 N VAL A 14 4.130 1.799 8.537 1.00 0.00 N ATOM 200 CA VAL A 14 3.207 2.724 7.889 1.00 0.00 C ATOM 201 C VAL A 14 2.003 1.986 7.314 1.00 0.00 C ATOM 202 O VAL A 14 2.151 0.969 6.638 1.00 0.00 O ATOM 203 CB VAL A 14 3.901 3.510 6.762 1.00 0.00 C ATOM 204 CG1 VAL A 14 2.893 4.369 6.011 1.00 0.00 C ATOM 205 CG2 VAL A 14 5.027 4.365 7.323 1.00 0.00 C ATOM 0 H VAL A 14 4.126 0.857 8.147 1.00 0.00 H new ATOM 0 HA VAL A 14 2.869 3.423 8.654 1.00 0.00 H new ATOM 0 HB VAL A 14 4.332 2.798 6.059 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.402 4.917 5.218 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.124 3.731 5.575 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.431 5.075 6.701 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.506 4.913 6.512 1.00 0.00 H new ATOM 0 HG22 VAL A 14 4.621 5.071 8.048 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.761 3.725 7.811 1.00 0.00 H new ATOM 215 N GLN A 15 0.811 2.509 7.587 1.00 0.00 N ATOM 216 CA GLN A 15 -0.420 1.899 7.096 1.00 0.00 C ATOM 217 C GLN A 15 -0.711 2.337 5.665 1.00 0.00 C ATOM 218 O GLN A 15 -0.356 3.443 5.259 1.00 0.00 O ATOM 219 CB GLN A 15 -1.594 2.268 8.004 1.00 0.00 C ATOM 220 CG GLN A 15 -1.502 1.662 9.395 1.00 0.00 C ATOM 221 CD GLN A 15 -0.275 2.130 10.155 1.00 0.00 C ATOM 222 OE1 GLN A 15 0.829 1.631 9.942 1.00 0.00 O ATOM 223 NE2 GLN A 15 -0.466 3.094 11.048 1.00 0.00 N ATOM 0 H GLN A 15 0.672 3.352 8.144 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.289 0.817 7.106 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.647 3.353 8.092 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.522 1.941 7.535 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.397 1.922 9.961 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.482 0.575 9.313 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.400 3.479 11.192 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.321 3.450 11.590 1.00 0.00 H new ATOM 232 N ASN A 16 -1.358 1.462 4.902 1.00 0.00 N ATOM 233 CA ASN A 16 -1.696 1.758 3.516 1.00 0.00 C ATOM 234 C ASN A 16 -3.008 1.086 3.119 1.00 0.00 C ATOM 235 O ASN A 16 -3.446 0.128 3.758 1.00 0.00 O ATOM 236 CB ASN A 16 -0.572 1.297 2.584 1.00 0.00 C ATOM 237 CG ASN A 16 0.788 1.351 3.251 1.00 0.00 C ATOM 238 OD1 ASN A 16 1.639 2.162 2.885 1.00 0.00 O ATOM 239 ND2 ASN A 16 1.001 0.486 4.235 1.00 0.00 N ATOM 0 H ASN A 16 -1.659 0.541 5.221 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.818 2.837 3.422 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.772 0.278 2.254 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.562 1.924 1.693 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.898 0.476 4.720 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.267 -0.169 4.506 1.00 0.00 H new ATOM 246 N LYS A 17 -3.630 1.593 2.060 1.00 0.00 N ATOM 247 CA LYS A 17 -4.890 1.042 1.577 1.00 0.00 C ATOM 248 C LYS A 17 -4.656 -0.242 0.789 1.00 0.00 C ATOM 249 O LYS A 17 -3.617 -0.428 0.153 1.00 0.00 O ATOM 250 CB LYS A 17 -5.614 2.066 0.699 1.00 0.00 C ATOM 251 CG LYS A 17 -5.056 2.162 -0.710 1.00 0.00 C ATOM 252 CD LYS A 17 -5.985 2.942 -1.625 1.00 0.00 C ATOM 253 CE LYS A 17 -6.097 4.397 -1.196 1.00 0.00 C ATOM 254 NZ LYS A 17 -6.879 5.205 -2.172 1.00 0.00 N ATOM 0 H LYS A 17 -3.282 2.385 1.520 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.511 0.809 2.442 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.671 1.803 0.645 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.553 3.046 1.173 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.079 2.645 -0.684 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.905 1.160 -1.112 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.616 2.891 -2.649 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.973 2.483 -1.619 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.572 4.451 -0.217 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.099 4.822 -1.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.932 6.190 -1.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.412 5.175 -3.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.840 4.815 -2.255 1.00 0.00 H new ATOM 268 N PRO A 18 -5.641 -1.150 0.828 1.00 0.00 N ATOM 269 CA PRO A 18 -5.566 -2.432 0.122 1.00 0.00 C ATOM 270 C PRO A 18 -5.647 -2.266 -1.392 1.00 0.00 C ATOM 271 O PRO A 18 -5.428 -3.217 -2.142 1.00 0.00 O ATOM 272 CB PRO A 18 -6.786 -3.197 0.642 1.00 0.00 C ATOM 273 CG PRO A 18 -7.746 -2.138 1.062 1.00 0.00 C ATOM 274 CD PRO A 18 -6.908 -0.995 1.565 1.00 0.00 C ATOM 0 HA PRO A 18 -4.619 -2.941 0.302 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.213 -3.834 -0.132 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.521 -3.845 1.477 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.372 -1.825 0.226 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.415 -2.504 1.841 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.377 -0.033 1.360 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.756 -1.052 2.643 1.00 0.00 H new ATOM 282 N GLU A 19 -5.964 -1.053 -1.834 1.00 0.00 N ATOM 283 CA GLU A 19 -6.075 -0.764 -3.258 1.00 0.00 C ATOM 284 C GLU A 19 -4.721 -0.363 -3.839 1.00 0.00 C ATOM 285 O GLU A 19 -4.576 -0.206 -5.051 1.00 0.00 O ATOM 286 CB GLU A 19 -7.094 0.352 -3.497 1.00 0.00 C ATOM 287 CG GLU A 19 -8.272 0.316 -2.538 1.00 0.00 C ATOM 288 CD GLU A 19 -9.040 -0.989 -2.606 1.00 0.00 C ATOM 289 OE1 GLU A 19 -8.771 -1.789 -3.526 1.00 0.00 O ATOM 290 OE2 GLU A 19 -9.911 -1.210 -1.739 1.00 0.00 O ATOM 0 H GLU A 19 -6.148 -0.255 -1.226 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.414 -1.670 -3.761 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.593 1.316 -3.407 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.466 0.280 -4.519 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.912 0.469 -1.521 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.946 1.142 -2.765 1.00 0.00 H new ATOM 297 N ALA A 20 -3.733 -0.201 -2.964 1.00 0.00 N ATOM 298 CA ALA A 20 -2.391 0.179 -3.389 1.00 0.00 C ATOM 299 C ALA A 20 -1.571 -1.046 -3.775 1.00 0.00 C ATOM 300 O ALA A 20 -1.988 -2.182 -3.546 1.00 0.00 O ATOM 301 CB ALA A 20 -1.691 0.960 -2.288 1.00 0.00 C ATOM 0 H ALA A 20 -3.837 -0.327 -1.957 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.481 0.815 -4.269 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.690 1.237 -2.619 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.261 1.861 -2.062 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.619 0.342 -1.393 1.00 0.00 H new ATOM 307 N ILE A 21 -0.402 -0.810 -4.362 1.00 0.00 N ATOM 308 CA ILE A 21 0.477 -1.894 -4.779 1.00 0.00 C ATOM 309 C ILE A 21 1.720 -1.964 -3.899 1.00 0.00 C ATOM 310 O ILE A 21 2.427 -2.972 -3.883 1.00 0.00 O ATOM 311 CB ILE A 21 0.909 -1.735 -6.249 1.00 0.00 C ATOM 312 CG1 ILE A 21 2.016 -2.736 -6.589 1.00 0.00 C ATOM 313 CG2 ILE A 21 1.376 -0.311 -6.512 1.00 0.00 C ATOM 314 CD1 ILE A 21 1.632 -4.175 -6.324 1.00 0.00 C ATOM 0 H ILE A 21 -0.042 0.124 -4.559 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.091 -2.819 -4.674 1.00 0.00 H new ATOM 0 HB ILE A 21 0.051 -1.940 -6.889 1.00 0.00 H new ATOM 0 HG12 ILE A 21 2.283 -2.627 -7.640 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.906 -2.493 -6.008 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.678 -0.214 -7.555 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.562 0.383 -6.304 1.00 0.00 H new ATOM 0 HG23 ILE A 21 2.223 -0.081 -5.866 1.00 0.00 H new ATOM 0 HD11 ILE A 21 2.464 -4.828 -6.588 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.394 -4.299 -5.268 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.761 -4.436 -6.925 1.00 0.00 H new ATOM 326 N LYS A 22 1.981 -0.887 -3.167 1.00 0.00 N ATOM 327 CA LYS A 22 3.137 -0.824 -2.281 1.00 0.00 C ATOM 328 C LYS A 22 2.942 0.238 -1.205 1.00 0.00 C ATOM 329 O LYS A 22 2.017 1.048 -1.279 1.00 0.00 O ATOM 330 CB LYS A 22 4.405 -0.525 -3.084 1.00 0.00 C ATOM 331 CG LYS A 22 4.208 0.527 -4.162 1.00 0.00 C ATOM 332 CD LYS A 22 4.395 1.931 -3.613 1.00 0.00 C ATOM 333 CE LYS A 22 4.277 2.979 -4.709 1.00 0.00 C ATOM 334 NZ LYS A 22 2.865 3.170 -5.143 1.00 0.00 N ATOM 0 H LYS A 22 1.406 -0.044 -3.170 1.00 0.00 H new ATOM 0 HA LYS A 22 3.242 -1.793 -1.794 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.187 -0.192 -2.402 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.757 -1.447 -3.547 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.916 0.355 -4.973 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.208 0.432 -4.586 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.649 2.124 -2.842 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.372 2.009 -3.137 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.678 3.927 -4.350 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.883 2.680 -5.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.826 3.892 -5.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.490 2.272 -5.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.292 3.480 -4.333 1.00 0.00 H new ATOM 348 N CYS A 23 3.818 0.231 -0.205 1.00 0.00 N ATOM 349 CA CYS A 23 3.743 1.194 0.886 1.00 0.00 C ATOM 350 C CYS A 23 3.738 2.622 0.351 1.00 0.00 C ATOM 351 O CYS A 23 4.138 2.873 -0.787 1.00 0.00 O ATOM 352 CB CYS A 23 4.917 1.001 1.847 1.00 0.00 C ATOM 353 SG CYS A 23 4.550 1.456 3.571 1.00 0.00 S ATOM 0 H CYS A 23 4.589 -0.432 -0.129 1.00 0.00 H new ATOM 0 HA CYS A 23 2.811 1.023 1.424 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.229 -0.043 1.817 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.760 1.596 1.497 1.00 0.00 H new ATOM 358 N VAL A 24 3.283 3.558 1.179 1.00 0.00 N ATOM 359 CA VAL A 24 3.228 4.961 0.791 1.00 0.00 C ATOM 360 C VAL A 24 4.248 5.787 1.567 1.00 0.00 C ATOM 361 O VAL A 24 4.106 7.003 1.699 1.00 0.00 O ATOM 362 CB VAL A 24 1.824 5.553 1.020 1.00 0.00 C ATOM 363 CG1 VAL A 24 1.645 5.954 2.477 1.00 0.00 C ATOM 364 CG2 VAL A 24 1.589 6.740 0.099 1.00 0.00 C ATOM 0 H VAL A 24 2.947 3.368 2.123 1.00 0.00 H new ATOM 0 HA VAL A 24 3.463 5.004 -0.272 1.00 0.00 H new ATOM 0 HB VAL A 24 1.084 4.788 0.785 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.648 6.370 2.620 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.767 5.077 3.113 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.392 6.702 2.743 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.592 7.145 0.275 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.334 7.510 0.300 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.672 6.417 -0.939 1.00 0.00 H new ATOM 374 N ALA A 25 5.276 5.119 2.077 1.00 0.00 N ATOM 375 CA ALA A 25 6.322 5.791 2.839 1.00 0.00 C ATOM 376 C ALA A 25 7.696 5.218 2.507 1.00 0.00 C ATOM 377 O ALA A 25 8.655 5.961 2.297 1.00 0.00 O ATOM 378 CB ALA A 25 6.046 5.676 4.330 1.00 0.00 C ATOM 0 H ALA A 25 5.408 4.113 1.977 1.00 0.00 H new ATOM 0 HA ALA A 25 6.320 6.845 2.561 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.835 6.182 4.886 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.086 6.139 4.559 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.019 4.624 4.615 1.00 0.00 H new ATOM 384 N CYS A 26 7.785 3.894 2.462 1.00 0.00 N ATOM 385 CA CYS A 26 9.042 3.221 2.157 1.00 0.00 C ATOM 386 C CYS A 26 8.995 2.582 0.772 1.00 0.00 C ATOM 387 O CYS A 26 10.024 2.189 0.224 1.00 0.00 O ATOM 388 CB CYS A 26 9.343 2.155 3.212 1.00 0.00 C ATOM 389 SG CYS A 26 8.350 0.638 3.043 1.00 0.00 S ATOM 0 H CYS A 26 7.001 3.265 2.633 1.00 0.00 H new ATOM 0 HA CYS A 26 9.836 3.967 2.167 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.399 1.893 3.156 1.00 0.00 H new ATOM 0 HB3 CYS A 26 9.172 2.580 4.201 1.00 0.00 H new ATOM 394 N GLU A 27 7.793 2.482 0.213 1.00 0.00 N ATOM 395 CA GLU A 27 7.612 1.889 -1.107 1.00 0.00 C ATOM 396 C GLU A 27 7.834 0.380 -1.062 1.00 0.00 C ATOM 397 O GLU A 27 8.527 -0.182 -1.910 1.00 0.00 O ATOM 398 CB GLU A 27 8.573 2.528 -2.112 1.00 0.00 C ATOM 399 CG GLU A 27 8.735 4.027 -1.931 1.00 0.00 C ATOM 400 CD GLU A 27 10.088 4.528 -2.399 1.00 0.00 C ATOM 401 OE1 GLU A 27 11.103 4.179 -1.761 1.00 0.00 O ATOM 402 OE2 GLU A 27 10.132 5.270 -3.403 1.00 0.00 O ATOM 0 H GLU A 27 6.931 2.804 0.653 1.00 0.00 H new ATOM 0 HA GLU A 27 6.586 2.077 -1.425 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.549 2.052 -2.021 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.214 2.329 -3.122 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.950 4.543 -2.483 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.603 4.279 -0.879 1.00 0.00 H new ATOM 409 N THR A 28 7.242 -0.270 -0.065 1.00 0.00 N ATOM 410 CA THR A 28 7.376 -1.713 0.094 1.00 0.00 C ATOM 411 C THR A 28 6.435 -2.458 -0.845 1.00 0.00 C ATOM 412 O THR A 28 5.327 -2.008 -1.138 1.00 0.00 O ATOM 413 CB THR A 28 7.089 -2.147 1.542 1.00 0.00 C ATOM 414 OG1 THR A 28 8.259 -2.741 2.117 1.00 0.00 O ATOM 415 CG2 THR A 28 5.936 -3.138 1.592 1.00 0.00 C ATOM 0 H THR A 28 6.665 0.180 0.645 1.00 0.00 H new ATOM 0 HA THR A 28 8.407 -1.965 -0.154 1.00 0.00 H new ATOM 0 HB THR A 28 6.812 -1.262 2.114 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.774 -2.056 2.592 1.00 0.00 H new ATOM 0 HG21 THR A 28 5.752 -3.430 2.626 1.00 0.00 H new ATOM 0 HG22 THR A 28 5.039 -2.674 1.181 1.00 0.00 H new ATOM 0 HG23 THR A 28 6.189 -4.021 1.005 1.00 0.00 H new ATOM 423 N PRO A 29 6.883 -3.626 -1.329 1.00 0.00 N ATOM 424 CA PRO A 29 6.094 -4.460 -2.240 1.00 0.00 C ATOM 425 C PRO A 29 4.891 -5.095 -1.552 1.00 0.00 C ATOM 426 O PRO A 29 5.042 -5.930 -0.660 1.00 0.00 O ATOM 427 CB PRO A 29 7.087 -5.538 -2.683 1.00 0.00 C ATOM 428 CG PRO A 29 8.080 -5.616 -1.575 1.00 0.00 C ATOM 429 CD PRO A 29 8.193 -4.223 -1.022 1.00 0.00 C ATOM 0 HA PRO A 29 5.676 -3.881 -3.063 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.589 -6.496 -2.837 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.566 -5.272 -3.626 1.00 0.00 H new ATOM 0 HG2 PRO A 29 7.753 -6.316 -0.806 1.00 0.00 H new ATOM 0 HG3 PRO A 29 9.044 -5.971 -1.939 1.00 0.00 H new ATOM 0 HD2 PRO A 29 8.389 -4.231 0.050 1.00 0.00 H new ATOM 0 HD3 PRO A 29 9.007 -3.669 -1.491 1.00 0.00 H new ATOM 437 N LYS A 30 3.695 -4.693 -1.971 1.00 0.00 N ATOM 438 CA LYS A 30 2.465 -5.224 -1.397 1.00 0.00 C ATOM 439 C LYS A 30 2.454 -6.748 -1.446 1.00 0.00 C ATOM 440 O LYS A 30 2.932 -7.365 -2.398 1.00 0.00 O ATOM 441 CB LYS A 30 1.249 -4.670 -2.143 1.00 0.00 C ATOM 442 CG LYS A 30 -0.056 -5.349 -1.767 1.00 0.00 C ATOM 443 CD LYS A 30 -1.076 -5.256 -2.889 1.00 0.00 C ATOM 444 CE LYS A 30 -2.488 -5.091 -2.348 1.00 0.00 C ATOM 445 NZ LYS A 30 -3.388 -4.431 -3.334 1.00 0.00 N ATOM 0 H LYS A 30 3.552 -4.001 -2.706 1.00 0.00 H new ATOM 0 HA LYS A 30 2.417 -4.912 -0.354 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.165 -3.602 -1.941 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.410 -4.780 -3.215 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.132 -6.396 -1.531 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.461 -4.887 -0.866 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.832 -4.412 -3.535 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.024 -6.154 -3.505 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.892 -6.069 -2.085 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.459 -4.501 -1.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.237 -4.078 -2.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.889 -3.635 -3.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.667 -5.118 -4.063 1.00 0.00 H new ATOM 459 N PRO A 31 1.894 -7.371 -0.399 1.00 0.00 N ATOM 460 CA PRO A 31 1.804 -8.831 -0.301 1.00 0.00 C ATOM 461 C PRO A 31 0.818 -9.420 -1.303 1.00 0.00 C ATOM 462 O PRO A 31 0.587 -10.628 -1.280 1.00 0.00 O ATOM 463 CB PRO A 31 1.314 -9.061 1.130 1.00 0.00 C ATOM 464 CG PRO A 31 0.590 -7.810 1.489 1.00 0.00 C ATOM 465 CD PRO A 31 1.304 -6.698 0.771 1.00 0.00 C ATOM 0 HA PRO A 31 2.756 -9.313 -0.523 1.00 0.00 H new ATOM 0 HB2 PRO A 31 0.657 -9.929 1.189 1.00 0.00 H new ATOM 0 HB3 PRO A 31 2.147 -9.245 1.809 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -0.455 -7.863 1.185 1.00 0.00 H new ATOM 0 HG3 PRO A 31 0.600 -7.649 2.567 1.00 0.00 H new ATOM 0 HD2 PRO A 31 0.617 -5.905 0.475 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.068 -6.240 1.399 1.00 0.00 H new TER 473 PRO A 31 HETATM 474 ZN ZN A 32 6.583 0.771 4.663 1.00 0.00 ZN