USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=7 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+ -174:sc= -0.0721 (180deg=-0.144) USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=-0.0061) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 37:sc= 0.0888 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 16 ASN : amide:sc= -4.79! C(o=-4.8!,f=-8.7!) USER MOD Single : A 17 LYS NZ :NH3+ -130:sc= -1.18 (180deg=-3.63!) USER MOD Single : A 22 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0258) USER MOD Single : A 28 THR OG1 : rot 95:sc= 0.0793 USER MOD Single : A 30 LYS NZ :NH3+ -160:sc= 2.44 (180deg=2.24) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 0 -19.515 -2.338 7.486 1.00 0.00 N ATOM 2 CA GLY A 0 -20.832 -1.751 7.654 1.00 0.00 C ATOM 3 C GLY A 0 -20.774 -0.253 7.880 1.00 0.00 C ATOM 4 O GLY A 0 -21.781 0.443 7.741 1.00 0.00 O ATOM 0 H1 GLY A 0 -19.612 -3.342 7.234 1.00 0.00 H new ATOM 0 H2 GLY A 0 -19.006 -1.839 6.729 1.00 0.00 H new ATOM 0 H3 GLY A 0 -18.982 -2.254 8.375 1.00 0.00 H new ATOM 0 HA2 GLY A 0 -21.435 -1.959 6.770 1.00 0.00 H new ATOM 0 HA3 GLY A 0 -21.332 -2.224 8.499 1.00 0.00 H new ATOM 8 N HIS A 1 -19.593 0.246 8.231 1.00 0.00 N ATOM 9 CA HIS A 1 -19.408 1.672 8.479 1.00 0.00 C ATOM 10 C HIS A 1 -18.226 2.213 7.679 1.00 0.00 C ATOM 11 O HIS A 1 -18.281 3.321 7.145 1.00 0.00 O ATOM 12 CB HIS A 1 -19.191 1.928 9.970 1.00 0.00 C ATOM 13 CG HIS A 1 -19.466 3.342 10.381 1.00 0.00 C ATOM 14 ND1 HIS A 1 -18.474 4.221 10.765 1.00 0.00 N ATOM 15 CD2 HIS A 1 -20.629 4.030 10.465 1.00 0.00 C ATOM 16 CE1 HIS A 1 -19.017 5.387 11.069 1.00 0.00 C ATOM 17 NE2 HIS A 1 -20.323 5.297 10.895 1.00 0.00 N ATOM 0 H HIS A 1 -18.750 -0.316 8.350 1.00 0.00 H new ATOM 0 HA HIS A 1 -20.310 2.192 8.157 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -19.835 1.260 10.542 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -18.162 1.677 10.227 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -21.614 3.652 10.236 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -18.483 6.264 11.403 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -20.995 6.047 11.054 1.00 0.00 H new ATOM 25 N MET A 2 -17.159 1.425 7.604 1.00 0.00 N ATOM 26 CA MET A 2 -15.965 1.826 6.869 1.00 0.00 C ATOM 27 C MET A 2 -14.980 0.666 6.757 1.00 0.00 C ATOM 28 O MET A 2 -14.477 0.166 7.764 1.00 0.00 O ATOM 29 CB MET A 2 -15.293 3.015 7.558 1.00 0.00 C ATOM 30 CG MET A 2 -14.841 2.720 8.979 1.00 0.00 C ATOM 31 SD MET A 2 -14.287 4.197 9.852 1.00 0.00 S ATOM 32 CE MET A 2 -12.523 3.895 9.940 1.00 0.00 C ATOM 0 H MET A 2 -17.096 0.506 8.042 1.00 0.00 H new ATOM 0 HA MET A 2 -16.268 2.120 5.864 1.00 0.00 H new ATOM 0 HB2 MET A 2 -14.430 3.326 6.969 1.00 0.00 H new ATOM 0 HB3 MET A 2 -15.987 3.855 7.574 1.00 0.00 H new ATOM 0 HG2 MET A 2 -15.663 2.264 9.530 1.00 0.00 H new ATOM 0 HG3 MET A 2 -14.030 1.992 8.955 1.00 0.00 H new ATOM 0 HE1 MET A 2 -12.037 4.724 10.455 1.00 0.00 H new ATOM 0 HE2 MET A 2 -12.339 2.970 10.487 1.00 0.00 H new ATOM 0 HE3 MET A 2 -12.118 3.807 8.932 1.00 0.00 H new ATOM 42 N VAL A 3 -14.710 0.241 5.528 1.00 0.00 N ATOM 43 CA VAL A 3 -13.786 -0.860 5.284 1.00 0.00 C ATOM 44 C VAL A 3 -12.433 -0.597 5.938 1.00 0.00 C ATOM 45 O VAL A 3 -11.923 0.523 5.901 1.00 0.00 O ATOM 46 CB VAL A 3 -13.578 -1.095 3.776 1.00 0.00 C ATOM 47 CG1 VAL A 3 -12.896 0.105 3.138 1.00 0.00 C ATOM 48 CG2 VAL A 3 -12.772 -2.364 3.542 1.00 0.00 C ATOM 0 H VAL A 3 -15.118 0.643 4.684 1.00 0.00 H new ATOM 0 HA VAL A 3 -14.232 -1.751 5.725 1.00 0.00 H new ATOM 0 HB VAL A 3 -14.554 -1.220 3.307 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -12.757 -0.079 2.073 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -13.516 0.991 3.275 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -11.926 0.264 3.608 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -12.634 -2.515 2.471 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -11.799 -2.271 4.024 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -13.305 -3.216 3.963 1.00 0.00 H new ATOM 58 N ILE A 4 -11.859 -1.635 6.535 1.00 0.00 N ATOM 59 CA ILE A 4 -10.565 -1.516 7.195 1.00 0.00 C ATOM 60 C ILE A 4 -9.569 -2.528 6.639 1.00 0.00 C ATOM 61 O ILE A 4 -8.951 -3.283 7.388 1.00 0.00 O ATOM 62 CB ILE A 4 -10.689 -1.717 8.717 1.00 0.00 C ATOM 63 CG1 ILE A 4 -11.572 -2.928 9.023 1.00 0.00 C ATOM 64 CG2 ILE A 4 -11.251 -0.466 9.373 1.00 0.00 C ATOM 65 CD1 ILE A 4 -11.516 -3.368 10.469 1.00 0.00 C ATOM 0 H ILE A 4 -12.269 -2.568 6.575 1.00 0.00 H new ATOM 0 HA ILE A 4 -10.202 -0.507 6.998 1.00 0.00 H new ATOM 0 HB ILE A 4 -9.696 -1.902 9.126 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -12.604 -2.690 8.764 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -11.268 -3.759 8.387 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -11.332 -0.624 10.448 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -10.587 0.376 9.179 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -12.238 -0.252 8.962 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -12.166 -4.231 10.612 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -10.492 -3.638 10.728 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -11.849 -2.552 11.111 1.00 0.00 H new ATOM 77 N GLY A 5 -9.417 -2.536 5.318 1.00 0.00 N ATOM 78 CA GLY A 5 -8.493 -3.457 4.683 1.00 0.00 C ATOM 79 C GLY A 5 -7.061 -2.961 4.721 1.00 0.00 C ATOM 80 O GLY A 5 -6.122 -3.734 4.528 1.00 0.00 O ATOM 0 H GLY A 5 -9.917 -1.921 4.676 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.552 -4.426 5.179 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -8.793 -3.611 3.647 1.00 0.00 H new ATOM 84 N THR A 6 -6.891 -1.666 4.967 1.00 0.00 N ATOM 85 CA THR A 6 -5.565 -1.066 5.025 1.00 0.00 C ATOM 86 C THR A 6 -4.567 -2.002 5.698 1.00 0.00 C ATOM 87 O THR A 6 -4.819 -2.512 6.790 1.00 0.00 O ATOM 88 CB THR A 6 -5.587 0.274 5.785 1.00 0.00 C ATOM 89 OG1 THR A 6 -6.250 0.112 7.044 1.00 0.00 O ATOM 90 CG2 THR A 6 -6.290 1.347 4.969 1.00 0.00 C ATOM 0 H THR A 6 -7.657 -1.012 5.129 1.00 0.00 H new ATOM 0 HA THR A 6 -5.254 -0.887 3.996 1.00 0.00 H new ATOM 0 HB THR A 6 -4.557 0.587 5.956 1.00 0.00 H new ATOM 0 HG1 THR A 6 -6.026 -0.764 7.421 1.00 0.00 H new ATOM 0 HG21 THR A 6 -6.293 2.284 5.526 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.765 1.488 4.024 1.00 0.00 H new ATOM 0 HG23 THR A 6 -7.317 1.039 4.771 1.00 0.00 H new ATOM 98 N TRP A 7 -3.435 -2.223 5.040 1.00 0.00 N ATOM 99 CA TRP A 7 -2.398 -3.099 5.576 1.00 0.00 C ATOM 100 C TRP A 7 -1.277 -2.287 6.215 1.00 0.00 C ATOM 101 O TRP A 7 -0.855 -1.263 5.677 1.00 0.00 O ATOM 102 CB TRP A 7 -1.833 -3.990 4.469 1.00 0.00 C ATOM 103 CG TRP A 7 -1.596 -3.261 3.182 1.00 0.00 C ATOM 104 CD1 TRP A 7 -2.545 -2.825 2.300 1.00 0.00 C ATOM 105 CD2 TRP A 7 -0.330 -2.883 2.630 1.00 0.00 C ATOM 106 NE1 TRP A 7 -1.944 -2.200 1.234 1.00 0.00 N ATOM 107 CE2 TRP A 7 -0.587 -2.222 1.413 1.00 0.00 C ATOM 108 CE3 TRP A 7 0.995 -3.038 3.047 1.00 0.00 C ATOM 109 CZ2 TRP A 7 0.434 -1.718 0.611 1.00 0.00 C ATOM 110 CZ3 TRP A 7 2.006 -2.538 2.249 1.00 0.00 C ATOM 111 CH2 TRP A 7 1.722 -1.884 1.043 1.00 0.00 C ATOM 0 H TRP A 7 -3.211 -1.809 4.135 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.849 -3.728 6.344 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -0.894 -4.427 4.808 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.522 -4.815 4.289 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -3.610 -2.953 2.423 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.430 -1.787 0.438 1.00 0.00 H new ATOM 0 HE3 TRP A 7 1.224 -3.539 3.976 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.217 -1.214 -0.319 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.034 -2.653 2.560 1.00 0.00 H new ATOM 0 HH2 TRP A 7 2.535 -1.504 0.443 1.00 0.00 H new ATOM 122 N ASP A 8 -0.799 -2.750 7.365 1.00 0.00 N ATOM 123 CA ASP A 8 0.275 -2.067 8.077 1.00 0.00 C ATOM 124 C ASP A 8 1.638 -2.593 7.638 1.00 0.00 C ATOM 125 O ASP A 8 1.794 -3.779 7.346 1.00 0.00 O ATOM 126 CB ASP A 8 0.109 -2.244 9.586 1.00 0.00 C ATOM 127 CG ASP A 8 -1.344 -2.383 9.997 1.00 0.00 C ATOM 128 OD1 ASP A 8 -2.216 -1.854 9.277 1.00 0.00 O ATOM 129 OD2 ASP A 8 -1.609 -3.020 11.038 1.00 0.00 O ATOM 0 H ASP A 8 -1.138 -3.595 7.824 1.00 0.00 H new ATOM 0 HA ASP A 8 0.220 -1.006 7.836 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.661 -3.127 9.908 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.549 -1.389 10.100 1.00 0.00 H new ATOM 134 N CYS A 9 2.624 -1.702 7.591 1.00 0.00 N ATOM 135 CA CYS A 9 3.973 -2.074 7.186 1.00 0.00 C ATOM 136 C CYS A 9 4.708 -2.779 8.324 1.00 0.00 C ATOM 137 O CYS A 9 4.339 -2.646 9.491 1.00 0.00 O ATOM 138 CB CYS A 9 4.757 -0.835 6.748 1.00 0.00 C ATOM 139 SG CYS A 9 6.283 -1.208 5.825 1.00 0.00 S ATOM 0 H CYS A 9 2.512 -0.716 7.829 1.00 0.00 H new ATOM 0 HA CYS A 9 3.896 -2.763 6.345 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.113 -0.211 6.128 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.013 -0.249 7.631 1.00 0.00 H new ATOM 144 N ASP A 10 5.749 -3.526 7.975 1.00 0.00 N ATOM 145 CA ASP A 10 6.536 -4.249 8.966 1.00 0.00 C ATOM 146 C ASP A 10 8.015 -3.888 8.856 1.00 0.00 C ATOM 147 O ASP A 10 8.877 -4.574 9.405 1.00 0.00 O ATOM 148 CB ASP A 10 6.355 -5.758 8.791 1.00 0.00 C ATOM 149 CG ASP A 10 6.560 -6.520 10.085 1.00 0.00 C ATOM 150 OD1 ASP A 10 6.032 -6.075 11.127 1.00 0.00 O ATOM 151 OD2 ASP A 10 7.247 -7.562 10.057 1.00 0.00 O ATOM 0 H ASP A 10 6.067 -3.647 7.013 1.00 0.00 H new ATOM 0 HA ASP A 10 6.181 -3.959 9.955 1.00 0.00 H new ATOM 0 HB2 ASP A 10 5.354 -5.959 8.409 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.060 -6.121 8.043 1.00 0.00 H new ATOM 156 N THR A 11 8.301 -2.804 8.141 1.00 0.00 N ATOM 157 CA THR A 11 9.674 -2.351 7.956 1.00 0.00 C ATOM 158 C THR A 11 9.823 -0.880 8.326 1.00 0.00 C ATOM 159 O THR A 11 10.754 -0.498 9.036 1.00 0.00 O ATOM 160 CB THR A 11 10.142 -2.552 6.502 1.00 0.00 C ATOM 161 OG1 THR A 11 10.519 -3.918 6.294 1.00 0.00 O ATOM 162 CG2 THR A 11 11.317 -1.642 6.180 1.00 0.00 C ATOM 0 H THR A 11 7.600 -2.224 7.681 1.00 0.00 H new ATOM 0 HA THR A 11 10.296 -2.954 8.617 1.00 0.00 H new ATOM 0 HB THR A 11 9.315 -2.298 5.839 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.814 -4.039 5.367 1.00 0.00 H new ATOM 0 HG21 THR A 11 11.629 -1.802 5.148 1.00 0.00 H new ATOM 0 HG22 THR A 11 11.018 -0.602 6.311 1.00 0.00 H new ATOM 0 HG23 THR A 11 12.147 -1.868 6.850 1.00 0.00 H new ATOM 170 N CYS A 12 8.899 -0.056 7.841 1.00 0.00 N ATOM 171 CA CYS A 12 8.927 1.374 8.121 1.00 0.00 C ATOM 172 C CYS A 12 7.752 1.777 9.007 1.00 0.00 C ATOM 173 O CYS A 12 7.617 2.942 9.386 1.00 0.00 O ATOM 174 CB CYS A 12 8.892 2.171 6.815 1.00 0.00 C ATOM 175 SG CYS A 12 7.213 2.576 6.236 1.00 0.00 S ATOM 0 H CYS A 12 8.122 -0.355 7.252 1.00 0.00 H new ATOM 0 HA CYS A 12 9.853 1.598 8.651 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.451 3.097 6.952 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.404 1.601 6.040 1.00 0.00 H new ATOM 180 N LEU A 13 6.904 0.808 9.334 1.00 0.00 N ATOM 181 CA LEU A 13 5.740 1.062 10.176 1.00 0.00 C ATOM 182 C LEU A 13 4.850 2.138 9.565 1.00 0.00 C ATOM 183 O LEU A 13 5.074 3.332 9.764 1.00 0.00 O ATOM 184 CB LEU A 13 6.183 1.484 11.578 1.00 0.00 C ATOM 185 CG LEU A 13 7.462 0.831 12.103 1.00 0.00 C ATOM 186 CD1 LEU A 13 7.805 1.367 13.486 1.00 0.00 C ATOM 187 CD2 LEU A 13 7.313 -0.682 12.139 1.00 0.00 C ATOM 0 H LEU A 13 7.001 -0.161 9.029 1.00 0.00 H new ATOM 0 HA LEU A 13 5.165 0.139 10.246 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.322 2.565 11.583 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.374 1.264 12.275 1.00 0.00 H new ATOM 0 HG LEU A 13 8.279 1.079 11.425 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.718 0.891 13.844 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.955 2.445 13.431 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.988 1.149 14.174 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.233 -1.129 12.515 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.484 -0.951 12.794 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.115 -1.052 11.133 1.00 0.00 H new ATOM 199 N VAL A 14 3.836 1.708 8.821 1.00 0.00 N ATOM 200 CA VAL A 14 2.908 2.635 8.183 1.00 0.00 C ATOM 201 C VAL A 14 1.754 1.890 7.523 1.00 0.00 C ATOM 202 O VAL A 14 1.959 0.880 6.851 1.00 0.00 O ATOM 203 CB VAL A 14 3.618 3.500 7.126 1.00 0.00 C ATOM 204 CG1 VAL A 14 2.868 3.451 5.804 1.00 0.00 C ATOM 205 CG2 VAL A 14 3.757 4.933 7.617 1.00 0.00 C ATOM 0 H VAL A 14 3.636 0.723 8.645 1.00 0.00 H new ATOM 0 HA VAL A 14 2.517 3.282 8.968 1.00 0.00 H new ATOM 0 HB VAL A 14 4.618 3.097 6.964 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.385 4.068 5.069 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.826 2.422 5.448 1.00 0.00 H new ATOM 0 HG13 VAL A 14 1.855 3.828 5.946 1.00 0.00 H new ATOM 0 HG21 VAL A 14 4.261 5.531 6.857 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.768 5.349 7.809 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.342 4.947 8.537 1.00 0.00 H new ATOM 215 N GLN A 15 0.540 2.396 7.718 1.00 0.00 N ATOM 216 CA GLN A 15 -0.647 1.777 7.141 1.00 0.00 C ATOM 217 C GLN A 15 -0.895 2.290 5.725 1.00 0.00 C ATOM 218 O GLN A 15 -0.635 3.454 5.423 1.00 0.00 O ATOM 219 CB GLN A 15 -1.869 2.055 8.018 1.00 0.00 C ATOM 220 CG GLN A 15 -1.742 1.507 9.429 1.00 0.00 C ATOM 221 CD GLN A 15 -2.900 1.915 10.320 1.00 0.00 C ATOM 222 OE1 GLN A 15 -3.399 3.037 10.234 1.00 0.00 O ATOM 223 NE2 GLN A 15 -3.333 1.003 11.184 1.00 0.00 N ATOM 0 H GLN A 15 0.353 3.233 8.271 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.479 0.701 7.094 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.032 3.132 8.069 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.751 1.621 7.546 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.685 0.419 9.389 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.809 1.859 9.869 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.890 0.085 11.221 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.108 1.221 11.810 1.00 0.00 H new ATOM 232 N ASN A 16 -1.398 1.412 4.864 1.00 0.00 N ATOM 233 CA ASN A 16 -1.679 1.777 3.480 1.00 0.00 C ATOM 234 C ASN A 16 -2.957 1.104 2.990 1.00 0.00 C ATOM 235 O ASN A 16 -3.301 0.005 3.426 1.00 0.00 O ATOM 236 CB ASN A 16 -0.506 1.385 2.579 1.00 0.00 C ATOM 237 CG ASN A 16 0.823 1.430 3.308 1.00 0.00 C ATOM 238 OD1 ASN A 16 1.722 2.185 2.936 1.00 0.00 O ATOM 239 ND2 ASN A 16 0.953 0.620 4.352 1.00 0.00 N ATOM 0 H ASN A 16 -1.619 0.444 5.099 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.817 2.857 3.436 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.670 0.380 2.190 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.470 2.057 1.721 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.825 0.607 4.882 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.181 0.011 4.624 1.00 0.00 H new ATOM 246 N LYS A 17 -3.659 1.770 2.079 1.00 0.00 N ATOM 247 CA LYS A 17 -4.899 1.237 1.527 1.00 0.00 C ATOM 248 C LYS A 17 -4.648 -0.076 0.795 1.00 0.00 C ATOM 249 O LYS A 17 -3.608 -0.276 0.166 1.00 0.00 O ATOM 250 CB LYS A 17 -5.534 2.252 0.573 1.00 0.00 C ATOM 251 CG LYS A 17 -4.917 2.251 -0.815 1.00 0.00 C ATOM 252 CD LYS A 17 -5.765 3.032 -1.804 1.00 0.00 C ATOM 253 CE LYS A 17 -5.752 4.521 -1.494 1.00 0.00 C ATOM 254 NZ LYS A 17 -6.659 4.860 -0.362 1.00 0.00 N ATOM 0 H LYS A 17 -3.390 2.681 1.707 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.583 1.047 2.354 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.600 2.040 0.488 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.440 3.249 1.002 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.918 2.684 -0.770 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.804 1.224 -1.163 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.392 2.866 -2.815 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.790 2.663 -1.777 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.736 4.833 -1.251 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.053 5.079 -2.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.275 5.652 -0.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.243 4.033 -0.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.093 5.133 0.467 1.00 0.00 H new ATOM 268 N PRO A 18 -5.622 -0.995 0.874 1.00 0.00 N ATOM 269 CA PRO A 18 -5.531 -2.305 0.223 1.00 0.00 C ATOM 270 C PRO A 18 -5.614 -2.205 -1.296 1.00 0.00 C ATOM 271 O PRO A 18 -5.383 -3.183 -2.005 1.00 0.00 O ATOM 272 CB PRO A 18 -6.740 -3.062 0.777 1.00 0.00 C ATOM 273 CG PRO A 18 -7.713 -1.998 1.153 1.00 0.00 C ATOM 274 CD PRO A 18 -6.889 -0.824 1.605 1.00 0.00 C ATOM 0 HA PRO A 18 -4.577 -2.794 0.423 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.160 -3.737 0.031 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.465 -3.670 1.639 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.344 -1.729 0.306 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.376 -2.339 1.948 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.370 0.123 1.359 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.735 -0.833 2.684 1.00 0.00 H new ATOM 282 N GLU A 19 -5.946 -1.016 -1.789 1.00 0.00 N ATOM 283 CA GLU A 19 -6.061 -0.789 -3.225 1.00 0.00 C ATOM 284 C GLU A 19 -4.711 -0.406 -3.824 1.00 0.00 C ATOM 285 O GLU A 19 -4.567 -0.307 -5.043 1.00 0.00 O ATOM 286 CB GLU A 19 -7.088 0.308 -3.510 1.00 0.00 C ATOM 287 CG GLU A 19 -8.250 0.324 -2.530 1.00 0.00 C ATOM 288 CD GLU A 19 -8.931 -1.025 -2.410 1.00 0.00 C ATOM 289 OE1 GLU A 19 -8.513 -1.966 -3.118 1.00 0.00 O ATOM 290 OE2 GLU A 19 -9.882 -1.140 -1.609 1.00 0.00 O ATOM 0 H GLU A 19 -6.140 -0.195 -1.215 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.395 -1.717 -3.689 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.589 1.277 -3.485 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.477 0.176 -4.520 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.889 0.633 -1.549 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.980 1.068 -2.850 1.00 0.00 H new ATOM 297 N ALA A 20 -3.725 -0.191 -2.959 1.00 0.00 N ATOM 298 CA ALA A 20 -2.388 0.180 -3.403 1.00 0.00 C ATOM 299 C ALA A 20 -1.571 -1.054 -3.775 1.00 0.00 C ATOM 300 O ALA A 20 -2.001 -2.186 -3.550 1.00 0.00 O ATOM 301 CB ALA A 20 -1.676 0.980 -2.322 1.00 0.00 C ATOM 0 H ALA A 20 -3.828 -0.268 -1.947 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.487 0.801 -4.294 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.678 1.251 -2.667 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.243 1.885 -2.106 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.596 0.378 -1.417 1.00 0.00 H new ATOM 307 N ILE A 21 -0.393 -0.827 -4.346 1.00 0.00 N ATOM 308 CA ILE A 21 0.483 -1.920 -4.748 1.00 0.00 C ATOM 309 C ILE A 21 1.727 -1.981 -3.868 1.00 0.00 C ATOM 310 O ILE A 21 2.429 -2.992 -3.836 1.00 0.00 O ATOM 311 CB ILE A 21 0.916 -1.783 -6.220 1.00 0.00 C ATOM 312 CG1 ILE A 21 2.152 -2.641 -6.494 1.00 0.00 C ATOM 313 CG2 ILE A 21 1.191 -0.324 -6.557 1.00 0.00 C ATOM 314 CD1 ILE A 21 1.934 -4.116 -6.229 1.00 0.00 C ATOM 0 H ILE A 21 -0.023 0.104 -4.541 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.088 -2.841 -4.630 1.00 0.00 H new ATOM 0 HB ILE A 21 0.105 -2.137 -6.856 1.00 0.00 H new ATOM 0 HG12 ILE A 21 2.454 -2.507 -7.533 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.975 -2.286 -5.874 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.496 -0.243 -7.600 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.287 0.263 -6.396 1.00 0.00 H new ATOM 0 HG23 ILE A 21 1.987 0.054 -5.916 1.00 0.00 H new ATOM 0 HD11 ILE A 21 2.851 -4.664 -6.444 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.661 -4.261 -5.184 1.00 0.00 H new ATOM 0 HD13 ILE A 21 1.132 -4.486 -6.868 1.00 0.00 H new ATOM 326 N LYS A 22 1.993 -0.893 -3.154 1.00 0.00 N ATOM 327 CA LYS A 22 3.151 -0.821 -2.271 1.00 0.00 C ATOM 328 C LYS A 22 2.944 0.233 -1.187 1.00 0.00 C ATOM 329 O LYS A 22 1.999 1.020 -1.245 1.00 0.00 O ATOM 330 CB LYS A 22 4.413 -0.501 -3.074 1.00 0.00 C ATOM 331 CG LYS A 22 4.203 0.560 -4.139 1.00 0.00 C ATOM 332 CD LYS A 22 4.398 1.959 -3.577 1.00 0.00 C ATOM 333 CE LYS A 22 4.369 3.010 -4.677 1.00 0.00 C ATOM 334 NZ LYS A 22 5.618 3.000 -5.487 1.00 0.00 N ATOM 0 H LYS A 22 1.422 -0.048 -3.169 1.00 0.00 H new ATOM 0 HA LYS A 22 3.271 -1.792 -1.791 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.194 -0.168 -2.390 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.773 -1.414 -3.549 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.901 0.396 -4.960 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.198 0.469 -4.552 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.616 2.172 -2.848 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.350 2.011 -3.048 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.513 2.831 -5.328 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.232 3.996 -4.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.618 3.814 -6.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.442 3.060 -4.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.668 2.119 -6.038 1.00 0.00 H new ATOM 348 N CYS A 23 3.834 0.243 -0.201 1.00 0.00 N ATOM 349 CA CYS A 23 3.751 1.201 0.895 1.00 0.00 C ATOM 350 C CYS A 23 3.770 2.633 0.369 1.00 0.00 C ATOM 351 O CYS A 23 4.175 2.883 -0.766 1.00 0.00 O ATOM 352 CB CYS A 23 4.908 0.990 1.873 1.00 0.00 C ATOM 353 SG CYS A 23 4.537 1.498 3.584 1.00 0.00 S ATOM 0 H CYS A 23 4.622 -0.402 -0.138 1.00 0.00 H new ATOM 0 HA CYS A 23 2.808 1.037 1.417 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.185 -0.064 1.870 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.775 1.548 1.519 1.00 0.00 H new ATOM 358 N VAL A 24 3.330 3.570 1.202 1.00 0.00 N ATOM 359 CA VAL A 24 3.298 4.977 0.822 1.00 0.00 C ATOM 360 C VAL A 24 4.326 5.783 1.609 1.00 0.00 C ATOM 361 O VAL A 24 4.230 7.006 1.703 1.00 0.00 O ATOM 362 CB VAL A 24 1.901 5.588 1.048 1.00 0.00 C ATOM 363 CG1 VAL A 24 1.544 5.570 2.526 1.00 0.00 C ATOM 364 CG2 VAL A 24 1.844 7.004 0.494 1.00 0.00 C ATOM 0 H VAL A 24 2.991 3.380 2.145 1.00 0.00 H new ATOM 0 HA VAL A 24 3.540 5.023 -0.240 1.00 0.00 H new ATOM 0 HB VAL A 24 1.167 4.984 0.514 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.555 6.005 2.667 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.543 4.542 2.888 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.278 6.150 3.085 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.851 7.421 0.662 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.587 7.622 0.998 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.053 6.985 -0.576 1.00 0.00 H new ATOM 374 N ALA A 25 5.309 5.088 2.172 1.00 0.00 N ATOM 375 CA ALA A 25 6.357 5.738 2.948 1.00 0.00 C ATOM 376 C ALA A 25 7.730 5.173 2.599 1.00 0.00 C ATOM 377 O ALA A 25 8.701 5.917 2.458 1.00 0.00 O ATOM 378 CB ALA A 25 6.083 5.584 4.437 1.00 0.00 C ATOM 0 H ALA A 25 5.401 4.074 2.105 1.00 0.00 H new ATOM 0 HA ALA A 25 6.356 6.799 2.697 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.874 6.074 5.005 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.124 6.042 4.680 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.055 4.525 4.694 1.00 0.00 H new ATOM 384 N CYS A 26 7.804 3.854 2.461 1.00 0.00 N ATOM 385 CA CYS A 26 9.058 3.188 2.129 1.00 0.00 C ATOM 386 C CYS A 26 8.997 2.581 0.730 1.00 0.00 C ATOM 387 O CYS A 26 10.026 2.232 0.151 1.00 0.00 O ATOM 388 CB CYS A 26 9.368 2.099 3.158 1.00 0.00 C ATOM 389 SG CYS A 26 8.315 0.619 3.015 1.00 0.00 S ATOM 0 H CYS A 26 7.010 3.224 2.574 1.00 0.00 H new ATOM 0 HA CYS A 26 9.854 3.933 2.148 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.411 1.801 3.053 1.00 0.00 H new ATOM 0 HB3 CYS A 26 9.255 2.517 4.158 1.00 0.00 H new ATOM 394 N GLU A 27 7.787 2.458 0.196 1.00 0.00 N ATOM 395 CA GLU A 27 7.594 1.892 -1.134 1.00 0.00 C ATOM 396 C GLU A 27 7.801 0.381 -1.118 1.00 0.00 C ATOM 397 O GLU A 27 8.401 -0.186 -2.032 1.00 0.00 O ATOM 398 CB GLU A 27 8.555 2.540 -2.133 1.00 0.00 C ATOM 399 CG GLU A 27 8.707 4.040 -1.947 1.00 0.00 C ATOM 400 CD GLU A 27 10.072 4.546 -2.371 1.00 0.00 C ATOM 401 OE1 GLU A 27 11.018 4.452 -1.561 1.00 0.00 O ATOM 402 OE2 GLU A 27 10.195 5.035 -3.514 1.00 0.00 O ATOM 0 H GLU A 27 6.926 2.742 0.663 1.00 0.00 H new ATOM 0 HA GLU A 27 6.569 2.097 -1.443 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.534 2.070 -2.040 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.202 2.342 -3.145 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.938 4.553 -2.524 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.540 4.291 -0.900 1.00 0.00 H new ATOM 409 N THR A 28 7.301 -0.268 -0.071 1.00 0.00 N ATOM 410 CA THR A 28 7.432 -1.714 0.067 1.00 0.00 C ATOM 411 C THR A 28 6.467 -2.444 -0.861 1.00 0.00 C ATOM 412 O THR A 28 5.358 -1.984 -1.129 1.00 0.00 O ATOM 413 CB THR A 28 7.173 -2.165 1.516 1.00 0.00 C ATOM 414 OG1 THR A 28 8.382 -2.668 2.096 1.00 0.00 O ATOM 415 CG2 THR A 28 6.096 -3.239 1.564 1.00 0.00 C ATOM 0 H THR A 28 6.801 0.185 0.694 1.00 0.00 H new ATOM 0 HA THR A 28 8.456 -1.967 -0.207 1.00 0.00 H new ATOM 0 HB THR A 28 6.829 -1.302 2.086 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.830 -1.951 2.592 1.00 0.00 H new ATOM 0 HG21 THR A 28 5.930 -3.542 2.598 1.00 0.00 H new ATOM 0 HG22 THR A 28 5.169 -2.844 1.149 1.00 0.00 H new ATOM 0 HG23 THR A 28 6.416 -4.102 0.980 1.00 0.00 H new ATOM 423 N PRO A 29 6.899 -3.609 -1.364 1.00 0.00 N ATOM 424 CA PRO A 29 6.088 -4.429 -2.269 1.00 0.00 C ATOM 425 C PRO A 29 4.893 -5.062 -1.564 1.00 0.00 C ATOM 426 O PRO A 29 5.056 -5.898 -0.675 1.00 0.00 O ATOM 427 CB PRO A 29 7.066 -5.509 -2.741 1.00 0.00 C ATOM 428 CG PRO A 29 8.078 -5.606 -1.652 1.00 0.00 C ATOM 429 CD PRO A 29 8.211 -4.218 -1.087 1.00 0.00 C ATOM 0 HA PRO A 29 5.659 -3.840 -3.079 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.559 -6.461 -2.896 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.530 -5.236 -3.689 1.00 0.00 H new ATOM 0 HG2 PRO A 29 7.759 -6.311 -0.884 1.00 0.00 H new ATOM 0 HG3 PRO A 29 9.033 -5.964 -2.037 1.00 0.00 H new ATOM 0 HD2 PRO A 29 8.427 -4.238 -0.019 1.00 0.00 H new ATOM 0 HD3 PRO A 29 9.020 -3.665 -1.565 1.00 0.00 H new ATOM 437 N LYS A 30 3.693 -4.660 -1.968 1.00 0.00 N ATOM 438 CA LYS A 30 2.469 -5.190 -1.376 1.00 0.00 C ATOM 439 C LYS A 30 2.471 -6.715 -1.396 1.00 0.00 C ATOM 440 O LYS A 30 2.945 -7.347 -2.341 1.00 0.00 O ATOM 441 CB LYS A 30 1.246 -4.660 -2.128 1.00 0.00 C ATOM 442 CG LYS A 30 -0.056 -5.321 -1.711 1.00 0.00 C ATOM 443 CD LYS A 30 -1.090 -5.268 -2.823 1.00 0.00 C ATOM 444 CE LYS A 30 -2.495 -5.082 -2.269 1.00 0.00 C ATOM 445 NZ LYS A 30 -3.397 -4.426 -3.256 1.00 0.00 N ATOM 0 H LYS A 30 3.541 -3.969 -2.703 1.00 0.00 H new ATOM 0 HA LYS A 30 2.422 -4.859 -0.339 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.167 -3.585 -1.965 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.394 -4.810 -3.197 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.133 -6.359 -1.438 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.449 -4.825 -0.824 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.854 -4.449 -3.502 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.046 -6.188 -3.406 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.907 -6.052 -1.989 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.451 -4.480 -1.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.213 -4.014 -2.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.879 -3.675 -3.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.730 -5.131 -3.944 1.00 0.00 H new ATOM 459 N PRO A 31 1.927 -7.322 -0.331 1.00 0.00 N ATOM 460 CA PRO A 31 1.852 -8.779 -0.204 1.00 0.00 C ATOM 461 C PRO A 31 0.861 -9.397 -1.185 1.00 0.00 C ATOM 462 O PRO A 31 0.019 -10.192 -0.769 1.00 0.00 O ATOM 463 CB PRO A 31 1.378 -8.987 1.237 1.00 0.00 C ATOM 464 CG PRO A 31 0.647 -7.735 1.578 1.00 0.00 C ATOM 465 CD PRO A 31 1.344 -6.631 0.832 1.00 0.00 C ATOM 0 HA PRO A 31 2.807 -9.256 -0.426 1.00 0.00 H new ATOM 0 HB2 PRO A 31 0.729 -9.859 1.319 1.00 0.00 H new ATOM 0 HB3 PRO A 31 2.219 -9.151 1.911 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -0.401 -7.803 1.285 1.00 0.00 H new ATOM 0 HG3 PRO A 31 0.666 -7.552 2.652 1.00 0.00 H new ATOM 0 HD2 PRO A 31 0.648 -5.849 0.528 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.111 -6.155 1.443 1.00 0.00 H new TER 473 PRO A 31 HETATM 474 ZN ZN A 32 6.584 0.869 4.664 1.00 0.00 ZN