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 Set 1.1: A 6 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 15 GLN : amide:sc= -0.0011 X(o=-0.0011,f=-0.14) USER MOD Single : A 0 GLY N :NH3+ 176:sc= -0.139 (180deg=-0.177) USER MOD Single : A 1 HIS : no HD1:sc= -0.0169 X(o=-0.017,f=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -4.46! C(o=-4.5!,f=-7.1!) 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 96:sc= 0.607 USER MOD Single : A 30 LYS NZ :NH3+ 145:sc= 2.13 (180deg=0.57) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 0 -12.698 6.890 2.224 1.00 0.00 N ATOM 2 CA GLY A 0 -13.097 7.269 3.567 1.00 0.00 C ATOM 3 C GLY A 0 -14.431 6.668 3.966 1.00 0.00 C ATOM 4 O GLY A 0 -15.005 7.039 4.990 1.00 0.00 O ATOM 0 H1 GLY A 0 -11.815 7.379 1.973 1.00 0.00 H new ATOM 0 H2 GLY A 0 -12.548 5.862 2.184 1.00 0.00 H new ATOM 0 H3 GLY A 0 -13.445 7.157 1.551 1.00 0.00 H new ATOM 0 HA2 GLY A 0 -12.332 6.949 4.274 1.00 0.00 H new ATOM 0 HA3 GLY A 0 -13.157 8.355 3.632 1.00 0.00 H new ATOM 8 N HIS A 1 -14.926 5.739 3.155 1.00 0.00 N ATOM 9 CA HIS A 1 -16.202 5.086 3.429 1.00 0.00 C ATOM 10 C HIS A 1 -16.170 3.626 2.987 1.00 0.00 C ATOM 11 O HIS A 1 -15.906 3.325 1.824 1.00 0.00 O ATOM 12 CB HIS A 1 -17.338 5.822 2.717 1.00 0.00 C ATOM 13 CG HIS A 1 -18.701 5.412 3.184 1.00 0.00 C ATOM 14 ND1 HIS A 1 -19.770 5.247 2.330 1.00 0.00 N ATOM 15 CD2 HIS A 1 -19.164 5.131 4.424 1.00 0.00 C ATOM 16 CE1 HIS A 1 -20.834 4.884 3.024 1.00 0.00 C ATOM 17 NE2 HIS A 1 -20.493 4.806 4.298 1.00 0.00 N ATOM 0 H HIS A 1 -14.464 5.421 2.303 1.00 0.00 H new ATOM 0 HA HIS A 1 -16.376 5.118 4.505 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -17.218 6.894 2.870 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -17.261 5.642 1.645 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -18.595 5.157 5.342 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -21.815 4.685 2.619 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -21.115 4.547 5.064 1.00 0.00 H new ATOM 25 N MET A 2 -16.440 2.724 3.925 1.00 0.00 N ATOM 26 CA MET A 2 -16.442 1.294 3.632 1.00 0.00 C ATOM 27 C MET A 2 -15.256 0.918 2.749 1.00 0.00 C ATOM 28 O MET A 2 -15.398 0.155 1.794 1.00 0.00 O ATOM 29 CB MET A 2 -17.750 0.895 2.946 1.00 0.00 C ATOM 30 CG MET A 2 -17.987 1.611 1.626 1.00 0.00 C ATOM 31 SD MET A 2 -19.500 1.072 0.806 1.00 0.00 S ATOM 32 CE MET A 2 -18.830 0.035 -0.492 1.00 0.00 C ATOM 0 H MET A 2 -16.660 2.957 4.893 1.00 0.00 H new ATOM 0 HA MET A 2 -16.355 0.755 4.575 1.00 0.00 H new ATOM 0 HB2 MET A 2 -17.745 -0.181 2.771 1.00 0.00 H new ATOM 0 HB3 MET A 2 -18.582 1.105 3.618 1.00 0.00 H new ATOM 0 HG2 MET A 2 -18.037 2.685 1.804 1.00 0.00 H new ATOM 0 HG3 MET A 2 -17.138 1.437 0.965 1.00 0.00 H new ATOM 0 HE1 MET A 2 -19.646 -0.374 -1.088 1.00 0.00 H new ATOM 0 HE2 MET A 2 -18.176 0.629 -1.131 1.00 0.00 H new ATOM 0 HE3 MET A 2 -18.260 -0.781 -0.048 1.00 0.00 H new ATOM 42 N VAL A 3 -14.087 1.461 3.075 1.00 0.00 N ATOM 43 CA VAL A 3 -12.876 1.181 2.312 1.00 0.00 C ATOM 44 C VAL A 3 -11.785 0.603 3.206 1.00 0.00 C ATOM 45 O VAL A 3 -10.617 0.547 2.820 1.00 0.00 O ATOM 46 CB VAL A 3 -12.341 2.450 1.623 1.00 0.00 C ATOM 47 CG1 VAL A 3 -11.517 3.280 2.596 1.00 0.00 C ATOM 48 CG2 VAL A 3 -11.521 2.084 0.396 1.00 0.00 C ATOM 0 H VAL A 3 -13.953 2.097 3.861 1.00 0.00 H new ATOM 0 HA VAL A 3 -13.144 0.449 1.550 1.00 0.00 H new ATOM 0 HB VAL A 3 -13.190 3.051 1.299 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.148 4.172 2.091 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -12.139 3.573 3.442 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.673 2.690 2.954 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -11.151 2.993 -0.079 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -10.678 1.461 0.694 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -12.146 1.535 -0.309 1.00 0.00 H new ATOM 58 N ILE A 4 -12.173 0.173 4.402 1.00 0.00 N ATOM 59 CA ILE A 4 -11.228 -0.403 5.350 1.00 0.00 C ATOM 60 C ILE A 4 -10.406 -1.512 4.702 1.00 0.00 C ATOM 61 O ILE A 4 -10.571 -1.812 3.520 1.00 0.00 O ATOM 62 CB ILE A 4 -11.947 -0.969 6.589 1.00 0.00 C ATOM 63 CG1 ILE A 4 -12.674 -2.268 6.235 1.00 0.00 C ATOM 64 CG2 ILE A 4 -12.924 0.055 7.148 1.00 0.00 C ATOM 65 CD1 ILE A 4 -13.588 -2.141 5.036 1.00 0.00 C ATOM 0 H ILE A 4 -13.136 0.213 4.737 1.00 0.00 H new ATOM 0 HA ILE A 4 -10.564 0.403 5.662 1.00 0.00 H new ATOM 0 HB ILE A 4 -11.202 -1.188 7.354 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -11.936 -3.046 6.039 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -13.259 -2.593 7.095 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -13.424 -0.359 8.023 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -12.382 0.957 7.433 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -13.666 0.302 6.389 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -14.070 -3.099 4.843 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -14.348 -1.386 5.236 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -13.005 -1.846 4.164 1.00 0.00 H new ATOM 77 N GLY A 5 -9.521 -2.121 5.486 1.00 0.00 N ATOM 78 CA GLY A 5 -8.688 -3.192 4.972 1.00 0.00 C ATOM 79 C GLY A 5 -7.231 -2.790 4.857 1.00 0.00 C ATOM 80 O GLY A 5 -6.379 -3.604 4.501 1.00 0.00 O ATOM 0 H GLY A 5 -9.366 -1.891 6.468 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.772 -4.059 5.627 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -9.056 -3.496 3.992 1.00 0.00 H new ATOM 84 N THR A 6 -6.943 -1.526 5.157 1.00 0.00 N ATOM 85 CA THR A 6 -5.580 -1.016 5.082 1.00 0.00 C ATOM 86 C THR A 6 -4.597 -1.975 5.744 1.00 0.00 C ATOM 87 O THR A 6 -4.887 -2.551 6.792 1.00 0.00 O ATOM 88 CB THR A 6 -5.461 0.367 5.752 1.00 0.00 C ATOM 89 OG1 THR A 6 -5.931 0.298 7.103 1.00 0.00 O ATOM 90 CG2 THR A 6 -6.257 1.410 4.984 1.00 0.00 C ATOM 0 H THR A 6 -7.635 -0.838 5.454 1.00 0.00 H new ATOM 0 HA THR A 6 -5.335 -0.922 4.024 1.00 0.00 H new ATOM 0 HB THR A 6 -4.411 0.660 5.748 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.851 1.180 7.523 1.00 0.00 H new ATOM 0 HG21 THR A 6 -6.158 2.378 5.476 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.877 1.480 3.965 1.00 0.00 H new ATOM 0 HG23 THR A 6 -7.308 1.121 4.960 1.00 0.00 H new ATOM 98 N TRP A 7 -3.433 -2.140 5.125 1.00 0.00 N ATOM 99 CA TRP A 7 -2.405 -3.029 5.655 1.00 0.00 C ATOM 100 C TRP A 7 -1.273 -2.233 6.296 1.00 0.00 C ATOM 101 O TRP A 7 -0.883 -1.179 5.795 1.00 0.00 O ATOM 102 CB TRP A 7 -1.852 -3.923 4.543 1.00 0.00 C ATOM 103 CG TRP A 7 -1.611 -3.190 3.258 1.00 0.00 C ATOM 104 CD1 TRP A 7 -2.557 -2.716 2.394 1.00 0.00 C ATOM 105 CD2 TRP A 7 -0.341 -2.849 2.692 1.00 0.00 C ATOM 106 NE1 TRP A 7 -1.952 -2.102 1.325 1.00 0.00 N ATOM 107 CE2 TRP A 7 -0.593 -2.169 1.483 1.00 0.00 C ATOM 108 CE3 TRP A 7 0.984 -3.050 3.087 1.00 0.00 C ATOM 109 CZ2 TRP A 7 0.431 -1.693 0.670 1.00 0.00 C ATOM 110 CZ3 TRP A 7 2.000 -2.577 2.279 1.00 0.00 C ATOM 111 CH2 TRP A 7 1.720 -1.904 1.082 1.00 0.00 C ATOM 0 H TRP A 7 -3.178 -1.670 4.256 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.862 -3.655 6.421 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -0.917 -4.372 4.878 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.551 -4.740 4.362 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -3.624 -2.810 2.531 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.436 -1.666 0.540 1.00 0.00 H new ATOM 0 HE3 TRP A 7 1.210 -3.566 4.008 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.217 -1.175 -0.253 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.028 -2.728 2.575 1.00 0.00 H new ATOM 0 HH2 TRP A 7 2.536 -1.545 0.473 1.00 0.00 H new ATOM 122 N ASP A 8 -0.750 -2.744 7.405 1.00 0.00 N ATOM 123 CA ASP A 8 0.338 -2.081 8.113 1.00 0.00 C ATOM 124 C ASP A 8 1.686 -2.669 7.711 1.00 0.00 C ATOM 125 O ASP A 8 1.839 -3.887 7.606 1.00 0.00 O ATOM 126 CB ASP A 8 0.143 -2.209 9.626 1.00 0.00 C ATOM 127 CG ASP A 8 -1.318 -2.174 10.026 1.00 0.00 C ATOM 128 OD1 ASP A 8 -2.150 -1.744 9.199 1.00 0.00 O ATOM 129 OD2 ASP A 8 -1.630 -2.579 11.166 1.00 0.00 O ATOM 0 H ASP A 8 -1.062 -3.616 7.833 1.00 0.00 H new ATOM 0 HA ASP A 8 0.326 -1.026 7.840 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.588 -3.143 9.969 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.674 -1.400 10.128 1.00 0.00 H new ATOM 134 N CYS A 9 2.662 -1.796 7.483 1.00 0.00 N ATOM 135 CA CYS A 9 3.998 -2.227 7.089 1.00 0.00 C ATOM 136 C CYS A 9 4.668 -3.016 8.211 1.00 0.00 C ATOM 137 O CYS A 9 4.132 -3.124 9.313 1.00 0.00 O ATOM 138 CB CYS A 9 4.858 -1.018 6.717 1.00 0.00 C ATOM 139 SG CYS A 9 6.230 -1.401 5.581 1.00 0.00 S ATOM 0 H CYS A 9 2.552 -0.785 7.564 1.00 0.00 H new ATOM 0 HA CYS A 9 3.901 -2.877 6.219 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.222 -0.261 6.259 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.266 -0.582 7.629 1.00 0.00 H new ATOM 144 N ASP A 10 5.842 -3.565 7.921 1.00 0.00 N ATOM 145 CA ASP A 10 6.587 -4.342 8.904 1.00 0.00 C ATOM 146 C ASP A 10 8.072 -3.998 8.859 1.00 0.00 C ATOM 147 O ASP A 10 8.900 -4.693 9.447 1.00 0.00 O ATOM 148 CB ASP A 10 6.390 -5.840 8.658 1.00 0.00 C ATOM 149 CG ASP A 10 4.930 -6.244 8.689 1.00 0.00 C ATOM 150 OD1 ASP A 10 4.229 -6.019 7.680 1.00 0.00 O ATOM 151 OD2 ASP A 10 4.488 -6.788 9.722 1.00 0.00 O ATOM 0 H ASP A 10 6.299 -3.486 7.012 1.00 0.00 H new ATOM 0 HA ASP A 10 6.205 -4.090 9.893 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.817 -6.106 7.691 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.936 -6.404 9.414 1.00 0.00 H new ATOM 156 N THR A 11 8.402 -2.919 8.156 1.00 0.00 N ATOM 157 CA THR A 11 9.787 -2.482 8.031 1.00 0.00 C ATOM 158 C THR A 11 9.926 -0.997 8.346 1.00 0.00 C ATOM 159 O THR A 11 10.915 -0.568 8.940 1.00 0.00 O ATOM 160 CB THR A 11 10.335 -2.749 6.617 1.00 0.00 C ATOM 161 OG1 THR A 11 11.339 -3.769 6.665 1.00 0.00 O ATOM 162 CG2 THR A 11 10.922 -1.480 6.016 1.00 0.00 C ATOM 0 H THR A 11 7.729 -2.332 7.664 1.00 0.00 H new ATOM 0 HA THR A 11 10.366 -3.059 8.752 1.00 0.00 H new ATOM 0 HB THR A 11 9.509 -3.082 5.988 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.681 -3.934 5.762 1.00 0.00 H new ATOM 0 HG21 THR A 11 11.303 -1.693 5.017 1.00 0.00 H new ATOM 0 HG22 THR A 11 10.148 -0.715 5.954 1.00 0.00 H new ATOM 0 HG23 THR A 11 11.736 -1.122 6.646 1.00 0.00 H new ATOM 170 N CYS A 12 8.929 -0.216 7.945 1.00 0.00 N ATOM 171 CA CYS A 12 8.939 1.221 8.185 1.00 0.00 C ATOM 172 C CYS A 12 7.795 1.627 9.110 1.00 0.00 C ATOM 173 O CYS A 12 7.726 2.770 9.566 1.00 0.00 O ATOM 174 CB CYS A 12 8.832 1.981 6.860 1.00 0.00 C ATOM 175 SG CYS A 12 7.121 2.339 6.345 1.00 0.00 S ATOM 0 H CYS A 12 8.103 -0.555 7.452 1.00 0.00 H new ATOM 0 HA CYS A 12 9.882 1.477 8.669 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.378 2.920 6.947 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.321 1.399 6.079 1.00 0.00 H new ATOM 180 N LEU A 13 6.900 0.684 9.383 1.00 0.00 N ATOM 181 CA LEU A 13 5.759 0.942 10.256 1.00 0.00 C ATOM 182 C LEU A 13 4.861 2.028 9.670 1.00 0.00 C ATOM 183 O LEU A 13 4.868 3.169 10.133 1.00 0.00 O ATOM 184 CB LEU A 13 6.239 1.356 11.648 1.00 0.00 C ATOM 185 CG LEU A 13 6.535 0.216 12.622 1.00 0.00 C ATOM 186 CD1 LEU A 13 7.888 -0.408 12.319 1.00 0.00 C ATOM 187 CD2 LEU A 13 6.486 0.715 14.058 1.00 0.00 C ATOM 0 H LEU A 13 6.942 -0.266 9.013 1.00 0.00 H new ATOM 0 HA LEU A 13 5.180 0.022 10.338 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.143 1.955 11.536 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.482 2.001 12.094 1.00 0.00 H new ATOM 0 HG LEU A 13 5.769 -0.549 12.498 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.081 -1.218 13.023 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.887 -0.803 11.303 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.667 0.349 12.414 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.699 -0.110 14.737 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.230 1.500 14.196 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.494 1.113 14.271 1.00 0.00 H new ATOM 199 N VAL A 14 4.089 1.665 8.653 1.00 0.00 N ATOM 200 CA VAL A 14 3.183 2.607 8.006 1.00 0.00 C ATOM 201 C VAL A 14 1.998 1.884 7.374 1.00 0.00 C ATOM 202 O VAL A 14 2.170 0.895 6.662 1.00 0.00 O ATOM 203 CB VAL A 14 3.906 3.428 6.923 1.00 0.00 C ATOM 204 CG1 VAL A 14 2.900 4.162 6.048 1.00 0.00 C ATOM 205 CG2 VAL A 14 4.883 4.405 7.560 1.00 0.00 C ATOM 0 H VAL A 14 4.072 0.725 8.258 1.00 0.00 H new ATOM 0 HA VAL A 14 2.822 3.282 8.782 1.00 0.00 H new ATOM 0 HB VAL A 14 4.471 2.744 6.290 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.430 4.737 5.288 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.243 3.439 5.564 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.305 4.836 6.664 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.386 4.977 6.780 1.00 0.00 H new ATOM 0 HG22 VAL A 14 4.341 5.085 8.217 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.623 3.853 8.140 1.00 0.00 H new ATOM 215 N GLN A 15 0.796 2.386 7.639 1.00 0.00 N ATOM 216 CA GLN A 15 -0.418 1.789 7.096 1.00 0.00 C ATOM 217 C GLN A 15 -0.681 2.284 5.677 1.00 0.00 C ATOM 218 O GLN A 15 -0.293 3.394 5.316 1.00 0.00 O ATOM 219 CB GLN A 15 -1.615 2.109 7.991 1.00 0.00 C ATOM 220 CG GLN A 15 -1.469 1.589 9.412 1.00 0.00 C ATOM 221 CD GLN A 15 -2.803 1.395 10.104 1.00 0.00 C ATOM 222 OE1 GLN A 15 -3.682 0.694 9.600 1.00 0.00 O ATOM 223 NE2 GLN A 15 -2.964 2.018 11.266 1.00 0.00 N ATOM 0 H GLN A 15 0.637 3.205 8.226 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.277 0.709 7.064 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.757 3.189 8.021 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.514 1.682 7.547 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.932 0.640 9.394 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.863 2.287 9.989 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.210 2.589 11.647 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.842 1.925 11.777 1.00 0.00 H new ATOM 232 N ASN A 16 -1.344 1.453 4.880 1.00 0.00 N ATOM 233 CA ASN A 16 -1.659 1.808 3.500 1.00 0.00 C ATOM 234 C ASN A 16 -2.985 1.189 3.069 1.00 0.00 C ATOM 235 O ASN A 16 -3.460 0.226 3.672 1.00 0.00 O ATOM 236 CB ASN A 16 -0.540 1.346 2.564 1.00 0.00 C ATOM 237 CG ASN A 16 0.817 1.341 3.243 1.00 0.00 C ATOM 238 OD1 ASN A 16 1.725 2.069 2.844 1.00 0.00 O ATOM 239 ND2 ASN A 16 0.958 0.518 4.276 1.00 0.00 N ATOM 0 H ASN A 16 -1.673 0.531 5.165 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.748 2.893 3.441 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.765 0.343 2.200 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.505 2.001 1.693 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.847 0.472 4.773 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.177 -0.068 4.572 1.00 0.00 H new ATOM 246 N LYS A 17 -3.579 1.748 2.019 1.00 0.00 N ATOM 247 CA LYS A 17 -4.849 1.251 1.504 1.00 0.00 C ATOM 248 C LYS A 17 -4.658 -0.071 0.766 1.00 0.00 C ATOM 249 O LYS A 17 -3.627 -0.317 0.141 1.00 0.00 O ATOM 250 CB LYS A 17 -5.482 2.283 0.568 1.00 0.00 C ATOM 251 CG LYS A 17 -4.891 2.277 -0.831 1.00 0.00 C ATOM 252 CD LYS A 17 -5.704 3.138 -1.783 1.00 0.00 C ATOM 253 CE LYS A 17 -5.023 3.266 -3.138 1.00 0.00 C ATOM 254 NZ LYS A 17 -3.997 4.344 -3.144 1.00 0.00 N ATOM 0 H LYS A 17 -3.200 2.546 1.508 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.514 1.081 2.351 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.553 2.093 0.502 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.361 3.276 1.000 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.865 2.642 -0.795 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.853 1.254 -1.206 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.695 2.703 -1.912 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.844 4.128 -1.350 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.554 2.317 -3.400 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.772 3.473 -3.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.557 4.399 -4.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.448 5.254 -2.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.268 4.134 -2.432 1.00 0.00 H new ATOM 268 N PRO A 18 -5.675 -0.942 0.839 1.00 0.00 N ATOM 269 CA PRO A 18 -5.642 -2.253 0.183 1.00 0.00 C ATOM 270 C PRO A 18 -5.717 -2.143 -1.337 1.00 0.00 C ATOM 271 O PRO A 18 -5.523 -3.126 -2.049 1.00 0.00 O ATOM 272 CB PRO A 18 -6.889 -2.954 0.729 1.00 0.00 C ATOM 273 CG PRO A 18 -7.812 -1.847 1.107 1.00 0.00 C ATOM 274 CD PRO A 18 -6.934 -0.716 1.568 1.00 0.00 C ATOM 0 HA PRO A 18 -4.713 -2.786 0.385 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.338 -3.605 -0.022 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.647 -3.579 1.589 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.426 -1.544 0.259 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.493 -2.160 1.898 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.369 0.254 1.327 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.783 -0.739 2.647 1.00 0.00 H new ATOM 282 N GLU A 19 -5.999 -0.939 -1.824 1.00 0.00 N ATOM 283 CA GLU A 19 -6.100 -0.701 -3.259 1.00 0.00 C ATOM 284 C GLU A 19 -4.733 -0.372 -3.854 1.00 0.00 C ATOM 285 O GLU A 19 -4.583 -0.267 -5.071 1.00 0.00 O ATOM 286 CB GLU A 19 -7.079 0.440 -3.542 1.00 0.00 C ATOM 287 CG GLU A 19 -8.271 0.468 -2.601 1.00 0.00 C ATOM 288 CD GLU A 19 -9.009 -0.857 -2.555 1.00 0.00 C ATOM 289 OE1 GLU A 19 -8.340 -1.911 -2.592 1.00 0.00 O ATOM 290 OE2 GLU A 19 -10.255 -0.839 -2.481 1.00 0.00 O ATOM 0 H GLU A 19 -6.161 -0.114 -1.247 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.471 -1.613 -3.727 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.548 1.389 -3.470 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.438 0.353 -4.567 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.931 0.726 -1.598 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.959 1.252 -2.916 1.00 0.00 H new ATOM 297 N ALA A 20 -3.741 -0.210 -2.985 1.00 0.00 N ATOM 298 CA ALA A 20 -2.387 0.106 -3.423 1.00 0.00 C ATOM 299 C ALA A 20 -1.594 -1.164 -3.714 1.00 0.00 C ATOM 300 O ALA A 20 -2.047 -2.271 -3.419 1.00 0.00 O ATOM 301 CB ALA A 20 -1.674 0.945 -2.372 1.00 0.00 C ATOM 0 H ALA A 20 -3.849 -0.292 -1.974 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.456 0.681 -4.346 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.664 1.173 -2.713 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.222 1.874 -2.214 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.624 0.390 -1.435 1.00 0.00 H new ATOM 307 N ILE A 21 -0.411 -0.998 -4.295 1.00 0.00 N ATOM 308 CA ILE A 21 0.444 -2.131 -4.625 1.00 0.00 C ATOM 309 C ILE A 21 1.685 -2.161 -3.739 1.00 0.00 C ATOM 310 O ILE A 21 2.320 -3.203 -3.576 1.00 0.00 O ATOM 311 CB ILE A 21 0.882 -2.094 -6.102 1.00 0.00 C ATOM 312 CG1 ILE A 21 0.838 -3.499 -6.704 1.00 0.00 C ATOM 313 CG2 ILE A 21 2.278 -1.502 -6.224 1.00 0.00 C ATOM 314 CD1 ILE A 21 1.658 -3.641 -7.968 1.00 0.00 C ATOM 0 H ILE A 21 -0.023 -0.089 -4.547 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.145 -3.032 -4.451 1.00 0.00 H new ATOM 0 HB ILE A 21 0.190 -1.460 -6.657 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.199 -4.214 -5.964 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.198 -3.760 -6.921 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.574 -1.482 -7.273 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.279 -0.487 -5.827 1.00 0.00 H new ATOM 0 HG23 ILE A 21 2.983 -2.112 -5.659 1.00 0.00 H new ATOM 0 HD11 ILE A 21 1.580 -4.663 -8.339 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.284 -2.951 -8.724 1.00 0.00 H new ATOM 0 HD13 ILE A 21 2.702 -3.412 -7.752 1.00 0.00 H new ATOM 326 N LYS A 22 2.024 -1.011 -3.167 1.00 0.00 N ATOM 327 CA LYS A 22 3.187 -0.904 -2.294 1.00 0.00 C ATOM 328 C LYS A 22 2.933 0.093 -1.168 1.00 0.00 C ATOM 329 O LYS A 22 1.846 0.664 -1.064 1.00 0.00 O ATOM 330 CB LYS A 22 4.417 -0.479 -3.099 1.00 0.00 C ATOM 331 CG LYS A 22 4.230 0.827 -3.852 1.00 0.00 C ATOM 332 CD LYS A 22 5.509 1.257 -4.549 1.00 0.00 C ATOM 333 CE LYS A 22 5.825 0.361 -5.737 1.00 0.00 C ATOM 334 NZ LYS A 22 7.187 0.621 -6.282 1.00 0.00 N ATOM 0 H LYS A 22 1.510 -0.139 -3.292 1.00 0.00 H new ATOM 0 HA LYS A 22 3.370 -1.884 -1.853 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.267 -0.381 -2.423 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.665 -1.267 -3.811 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.434 0.713 -4.588 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.913 1.606 -3.158 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.412 2.289 -4.886 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.337 1.230 -3.841 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.748 -0.683 -5.435 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.084 0.521 -6.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.364 -0.009 -7.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.253 1.611 -6.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.897 0.443 -5.543 1.00 0.00 H new ATOM 348 N CYS A 23 3.942 0.301 -0.328 1.00 0.00 N ATOM 349 CA CYS A 23 3.828 1.231 0.789 1.00 0.00 C ATOM 350 C CYS A 23 3.837 2.675 0.298 1.00 0.00 C ATOM 351 O CYS A 23 4.326 2.968 -0.794 1.00 0.00 O ATOM 352 CB CYS A 23 4.972 1.011 1.781 1.00 0.00 C ATOM 353 SG CYS A 23 4.568 1.474 3.495 1.00 0.00 S ATOM 0 H CYS A 23 4.848 -0.162 -0.400 1.00 0.00 H new ATOM 0 HA CYS A 23 2.879 1.043 1.291 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.261 -0.040 1.758 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.838 1.587 1.455 1.00 0.00 H new ATOM 358 N VAL A 24 3.294 3.575 1.111 1.00 0.00 N ATOM 359 CA VAL A 24 3.240 4.990 0.761 1.00 0.00 C ATOM 360 C VAL A 24 4.241 5.797 1.580 1.00 0.00 C ATOM 361 O VAL A 24 4.128 7.018 1.689 1.00 0.00 O ATOM 362 CB VAL A 24 1.830 5.568 0.978 1.00 0.00 C ATOM 363 CG1 VAL A 24 1.612 5.907 2.445 1.00 0.00 C ATOM 364 CG2 VAL A 24 1.616 6.794 0.101 1.00 0.00 C ATOM 0 H VAL A 24 2.885 3.350 2.018 1.00 0.00 H new ATOM 0 HA VAL A 24 3.496 5.065 -0.296 1.00 0.00 H new ATOM 0 HB VAL A 24 1.098 4.813 0.692 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.610 6.314 2.579 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.721 5.005 3.047 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.349 6.645 2.761 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.614 7.190 0.267 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.354 7.556 0.354 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.727 6.516 -0.947 1.00 0.00 H new ATOM 374 N ALA A 25 5.221 5.107 2.154 1.00 0.00 N ATOM 375 CA ALA A 25 6.244 5.760 2.962 1.00 0.00 C ATOM 376 C ALA A 25 7.632 5.225 2.627 1.00 0.00 C ATOM 377 O ALA A 25 8.588 5.988 2.497 1.00 0.00 O ATOM 378 CB ALA A 25 5.946 5.574 4.442 1.00 0.00 C ATOM 0 H ALA A 25 5.328 4.096 2.075 1.00 0.00 H new ATOM 0 HA ALA A 25 6.229 6.825 2.732 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.718 6.067 5.033 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.975 6.012 4.676 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.931 4.510 4.679 1.00 0.00 H new ATOM 384 N CYS A 26 7.735 3.907 2.492 1.00 0.00 N ATOM 385 CA CYS A 26 9.007 3.268 2.174 1.00 0.00 C ATOM 386 C CYS A 26 8.970 2.646 0.781 1.00 0.00 C ATOM 387 O CYS A 26 10.000 2.245 0.243 1.00 0.00 O ATOM 388 CB CYS A 26 9.337 2.197 3.214 1.00 0.00 C ATOM 389 SG CYS A 26 8.376 0.660 3.030 1.00 0.00 S ATOM 0 H CYS A 26 6.953 3.261 2.598 1.00 0.00 H new ATOM 0 HA CYS A 26 9.784 4.033 2.191 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.399 1.959 3.150 1.00 0.00 H new ATOM 0 HB3 CYS A 26 9.161 2.606 4.209 1.00 0.00 H new ATOM 394 N GLU A 27 7.774 2.569 0.204 1.00 0.00 N ATOM 395 CA GLU A 27 7.603 1.995 -1.126 1.00 0.00 C ATOM 396 C GLU A 27 7.906 0.500 -1.116 1.00 0.00 C ATOM 397 O GLU A 27 8.634 -0.005 -1.972 1.00 0.00 O ATOM 398 CB GLU A 27 8.513 2.704 -2.131 1.00 0.00 C ATOM 399 CG GLU A 27 8.582 4.209 -1.935 1.00 0.00 C ATOM 400 CD GLU A 27 9.907 4.796 -2.381 1.00 0.00 C ATOM 401 OE1 GLU A 27 10.331 4.509 -3.519 1.00 0.00 O ATOM 402 OE2 GLU A 27 10.521 5.542 -1.589 1.00 0.00 O ATOM 0 H GLU A 27 6.910 2.897 0.636 1.00 0.00 H new ATOM 0 HA GLU A 27 6.564 2.135 -1.424 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.518 2.290 -2.053 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.159 2.494 -3.140 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.774 4.682 -2.493 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.422 4.442 -0.882 1.00 0.00 H new ATOM 409 N THR A 28 7.342 -0.206 -0.140 1.00 0.00 N ATOM 410 CA THR A 28 7.551 -1.642 -0.016 1.00 0.00 C ATOM 411 C THR A 28 6.528 -2.420 -0.835 1.00 0.00 C ATOM 412 O THR A 28 5.372 -2.020 -0.970 1.00 0.00 O ATOM 413 CB THR A 28 7.468 -2.097 1.454 1.00 0.00 C ATOM 414 OG1 THR A 28 8.783 -2.344 1.966 1.00 0.00 O ATOM 415 CG2 THR A 28 6.623 -3.355 1.583 1.00 0.00 C ATOM 0 H THR A 28 6.737 0.195 0.576 1.00 0.00 H new ATOM 0 HA THR A 28 8.551 -1.849 -0.397 1.00 0.00 H new ATOM 0 HB THR A 28 6.998 -1.301 2.032 1.00 0.00 H new ATOM 0 HG1 THR A 28 9.102 -1.551 2.445 1.00 0.00 H new ATOM 0 HG21 THR A 28 6.578 -3.658 2.629 1.00 0.00 H new ATOM 0 HG22 THR A 28 5.615 -3.155 1.220 1.00 0.00 H new ATOM 0 HG23 THR A 28 7.069 -4.155 0.992 1.00 0.00 H new ATOM 423 N PRO A 29 6.961 -3.559 -1.397 1.00 0.00 N ATOM 424 CA PRO A 29 6.097 -4.416 -2.213 1.00 0.00 C ATOM 425 C PRO A 29 5.027 -5.118 -1.383 1.00 0.00 C ATOM 426 O PRO A 29 5.331 -5.976 -0.555 1.00 0.00 O ATOM 427 CB PRO A 29 7.071 -5.440 -2.805 1.00 0.00 C ATOM 428 CG PRO A 29 8.205 -5.485 -1.840 1.00 0.00 C ATOM 429 CD PRO A 29 8.327 -4.096 -1.279 1.00 0.00 C ATOM 0 HA PRO A 29 5.548 -3.846 -2.962 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.602 -6.418 -2.910 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.407 -5.139 -3.797 1.00 0.00 H new ATOM 0 HG2 PRO A 29 8.015 -6.210 -1.049 1.00 0.00 H new ATOM 0 HG3 PRO A 29 9.127 -5.788 -2.336 1.00 0.00 H new ATOM 0 HD2 PRO A 29 8.665 -4.109 -0.243 1.00 0.00 H new ATOM 0 HD3 PRO A 29 9.044 -3.497 -1.841 1.00 0.00 H new ATOM 437 N LYS A 30 3.771 -4.747 -1.611 1.00 0.00 N ATOM 438 CA LYS A 30 2.655 -5.341 -0.886 1.00 0.00 C ATOM 439 C LYS A 30 2.693 -6.863 -0.978 1.00 0.00 C ATOM 440 O LYS A 30 3.054 -7.438 -2.006 1.00 0.00 O ATOM 441 CB LYS A 30 1.325 -4.821 -1.440 1.00 0.00 C ATOM 442 CG LYS A 30 0.112 -5.553 -0.897 1.00 0.00 C ATOM 443 CD LYS A 30 -1.050 -5.509 -1.875 1.00 0.00 C ATOM 444 CE LYS A 30 -2.050 -4.425 -1.504 1.00 0.00 C ATOM 445 NZ LYS A 30 -3.232 -4.426 -2.410 1.00 0.00 N ATOM 0 H LYS A 30 3.501 -4.038 -2.292 1.00 0.00 H new ATOM 0 HA LYS A 30 2.743 -5.055 0.162 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.234 -3.760 -1.206 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.335 -4.908 -2.526 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.375 -6.590 -0.689 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.191 -5.105 0.050 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.673 -5.329 -2.882 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.550 -6.477 -1.891 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.381 -4.573 -0.476 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.562 -3.451 -1.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.083 -4.169 -1.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.085 -3.736 -3.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.355 -5.374 -2.819 1.00 0.00 H new ATOM 459 N PRO A 31 2.312 -7.534 0.120 1.00 0.00 N ATOM 460 CA PRO A 31 2.294 -8.998 0.186 1.00 0.00 C ATOM 461 C PRO A 31 1.198 -9.604 -0.684 1.00 0.00 C ATOM 462 O PRO A 31 0.127 -9.011 -0.802 1.00 0.00 O ATOM 463 CB PRO A 31 2.021 -9.282 1.665 1.00 0.00 C ATOM 464 CG PRO A 31 1.308 -8.071 2.158 1.00 0.00 C ATOM 465 CD PRO A 31 1.870 -6.913 1.379 1.00 0.00 C ATOM 0 HA PRO A 31 3.222 -9.434 -0.182 1.00 0.00 H new ATOM 0 HB2 PRO A 31 1.413 -10.178 1.790 1.00 0.00 H new ATOM 0 HB3 PRO A 31 2.948 -9.447 2.214 1.00 0.00 H new ATOM 0 HG2 PRO A 31 0.233 -8.161 2.002 1.00 0.00 H new ATOM 0 HG3 PRO A 31 1.465 -7.934 3.228 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.119 -6.143 1.205 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.698 -6.438 1.906 1.00 0.00 H new TER 473 PRO A 31 HETATM 474 ZN ZN A 32 6.574 0.769 4.613 1.00 0.00 ZN