USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 243 hydrogens (2 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 11 ASN : amide:sc= -1.87 K(o=-1.7,f=-0.28) USER MOD Set 1.2: A 15 LYS NZ :NH3+ 164:sc= 0.149 (180deg=0.224) USER MOD Single : A 1 MET CE :methyl -122:sc= -0.533 (180deg=-1.17) USER MOD Single : A 1 MET N :NH3+ 171:sc= -0.0736 (180deg=-0.152) USER MOD Single : A 3 MET CE :methyl 144:sc= -0.443 (180deg=-1.25) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -129:sc= -1.53 (180deg=-5.36!) USER MOD Single : A 14 LYS NZ :NH3+ -138:sc= -0.982 (180deg=-3.64!) USER MOD Single : A 23 ASN : amide:sc= -1.85 K(o=-1.8,f=-0.32) USER MOD Single : A 25 LYS NZ :NH3+ 152:sc= 0 (180deg=-0.067) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= -1.25 K(o=-1.2,f=-0.64) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.842 0.059 -0.347 1.00 0.00 N ATOM 2 CA MET A 1 1.847 0.118 -1.417 1.00 0.00 C ATOM 3 C MET A 1 2.086 1.571 -1.867 1.00 0.00 C ATOM 4 O MET A 1 1.249 2.455 -1.678 1.00 0.00 O ATOM 5 CB MET A 1 1.404 -0.780 -2.606 1.00 0.00 C ATOM 6 CG MET A 1 -0.106 -0.740 -2.947 1.00 0.00 C ATOM 7 SD MET A 1 -0.724 0.894 -3.421 1.00 0.00 S ATOM 8 CE MET A 1 0.133 1.118 -4.997 1.00 0.00 C ATOM 0 H1 MET A 1 0.586 -0.933 -0.166 1.00 0.00 H new ATOM 0 H2 MET A 1 1.233 0.480 0.520 1.00 0.00 H new ATOM 0 H3 MET A 1 -0.005 0.588 -0.637 1.00 0.00 H new ATOM 0 HA MET A 1 2.794 -0.261 -1.034 1.00 0.00 H new ATOM 0 HB2 MET A 1 1.966 -0.483 -3.491 1.00 0.00 H new ATOM 0 HB3 MET A 1 1.681 -1.810 -2.383 1.00 0.00 H new ATOM 0 HG2 MET A 1 -0.301 -1.438 -3.761 1.00 0.00 H new ATOM 0 HG3 MET A 1 -0.670 -1.092 -2.083 1.00 0.00 H new ATOM 0 HE1 MET A 1 0.738 2.024 -4.957 1.00 0.00 H new ATOM 0 HE2 MET A 1 0.777 0.259 -5.186 1.00 0.00 H new ATOM 0 HE3 MET A 1 -0.599 1.206 -5.800 1.00 0.00 H new ATOM 20 N CYS A 2 3.262 1.816 -2.446 1.00 0.00 N ATOM 21 CA CYS A 2 3.639 3.139 -2.983 1.00 0.00 C ATOM 22 C CYS A 2 3.212 3.297 -4.445 1.00 0.00 C ATOM 23 O CYS A 2 2.805 4.373 -4.884 1.00 0.00 O ATOM 24 CB CYS A 2 5.160 3.385 -2.837 1.00 0.00 C ATOM 25 SG CYS A 2 5.656 4.943 -3.624 1.00 0.00 S ATOM 0 H CYS A 2 3.986 1.107 -2.560 1.00 0.00 H new ATOM 0 HA CYS A 2 3.109 3.888 -2.396 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.427 3.408 -1.780 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.709 2.557 -3.286 1.00 0.00 H new ATOM 30 N MET A 3 3.296 2.207 -5.208 1.00 0.00 N ATOM 31 CA MET A 3 3.063 2.235 -6.666 1.00 0.00 C ATOM 32 C MET A 3 2.837 0.812 -7.201 1.00 0.00 C ATOM 33 O MET A 3 2.830 -0.150 -6.433 1.00 0.00 O ATOM 34 CB MET A 3 4.307 2.868 -7.354 1.00 0.00 C ATOM 35 CG MET A 3 5.647 2.190 -6.995 1.00 0.00 C ATOM 36 SD MET A 3 7.065 2.973 -7.804 1.00 0.00 S ATOM 37 CE MET A 3 6.943 2.268 -9.468 1.00 0.00 C ATOM 0 H MET A 3 3.525 1.282 -4.843 1.00 0.00 H new ATOM 0 HA MET A 3 2.173 2.826 -6.882 1.00 0.00 H new ATOM 0 HB2 MET A 3 4.170 2.826 -8.435 1.00 0.00 H new ATOM 0 HB3 MET A 3 4.362 3.922 -7.080 1.00 0.00 H new ATOM 0 HG2 MET A 3 5.787 2.221 -5.915 1.00 0.00 H new ATOM 0 HG3 MET A 3 5.606 1.139 -7.281 1.00 0.00 H new ATOM 0 HE1 MET A 3 7.241 3.016 -10.203 1.00 0.00 H new ATOM 0 HE2 MET A 3 7.600 1.402 -9.545 1.00 0.00 H new ATOM 0 HE3 MET A 3 5.915 1.962 -9.659 1.00 0.00 H new ATOM 47 N PRO A 4 2.570 0.631 -8.499 1.00 0.00 N ATOM 48 CA PRO A 4 2.634 -0.703 -9.121 1.00 0.00 C ATOM 49 C PRO A 4 4.078 -1.168 -9.373 1.00 0.00 C ATOM 50 O PRO A 4 5.009 -0.368 -9.481 1.00 0.00 O ATOM 51 CB PRO A 4 1.873 -0.506 -10.443 1.00 0.00 C ATOM 52 CG PRO A 4 2.108 0.962 -10.781 1.00 0.00 C ATOM 53 CD PRO A 4 2.019 1.648 -9.411 1.00 0.00 C ATOM 0 HA PRO A 4 2.209 -1.478 -8.484 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.253 -1.163 -11.225 1.00 0.00 H new ATOM 0 HB3 PRO A 4 0.811 -0.726 -10.330 1.00 0.00 H new ATOM 0 HG2 PRO A 4 3.080 1.118 -11.249 1.00 0.00 H new ATOM 0 HG3 PRO A 4 1.357 1.343 -11.473 1.00 0.00 H new ATOM 0 HD2 PRO A 4 2.597 2.572 -9.383 1.00 0.00 H new ATOM 0 HD3 PRO A 4 0.992 1.907 -9.155 1.00 0.00 H new ATOM 61 N CYS A 5 4.261 -2.485 -9.467 1.00 0.00 N ATOM 62 CA CYS A 5 5.554 -3.098 -9.819 1.00 0.00 C ATOM 63 C CYS A 5 5.423 -3.882 -11.126 1.00 0.00 C ATOM 64 O CYS A 5 4.692 -4.868 -11.221 1.00 0.00 O ATOM 65 CB CYS A 5 6.019 -4.051 -8.695 1.00 0.00 C ATOM 66 SG CYS A 5 6.766 -3.216 -7.277 1.00 0.00 S ATOM 0 H CYS A 5 3.518 -3.164 -9.302 1.00 0.00 H new ATOM 0 HA CYS A 5 6.291 -2.304 -9.943 1.00 0.00 H new ATOM 0 HB2 CYS A 5 5.164 -4.633 -8.351 1.00 0.00 H new ATOM 0 HB3 CYS A 5 6.740 -4.757 -9.108 1.00 0.00 H new ATOM 71 N PHE A 6 6.126 -3.420 -12.159 1.00 0.00 N ATOM 72 CA PHE A 6 6.179 -4.110 -13.459 1.00 0.00 C ATOM 73 C PHE A 6 7.641 -4.349 -13.845 1.00 0.00 C ATOM 74 O PHE A 6 8.286 -3.502 -14.469 1.00 0.00 O ATOM 75 CB PHE A 6 5.439 -3.291 -14.546 1.00 0.00 C ATOM 76 CG PHE A 6 3.970 -3.410 -14.475 1.00 0.00 C ATOM 77 CD1 PHE A 6 3.268 -2.967 -13.349 1.00 0.00 C ATOM 78 CD2 PHE A 6 3.283 -4.046 -15.513 1.00 0.00 C ATOM 79 CE1 PHE A 6 1.890 -3.178 -13.256 1.00 0.00 C ATOM 80 CE2 PHE A 6 1.905 -4.251 -15.422 1.00 0.00 C ATOM 81 CZ PHE A 6 1.208 -3.820 -14.292 1.00 0.00 C ATOM 0 H PHE A 6 6.675 -2.561 -12.125 1.00 0.00 H new ATOM 0 HA PHE A 6 5.674 -5.072 -13.378 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.716 -2.241 -14.450 1.00 0.00 H new ATOM 0 HB3 PHE A 6 5.775 -3.620 -15.529 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.792 -2.462 -12.551 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.820 -4.380 -16.388 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.351 -2.844 -12.382 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.378 -4.743 -16.226 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.143 -3.983 -14.219 1.00 0.00 H new ATOM 91 N THR A 7 8.173 -5.489 -13.388 1.00 0.00 N ATOM 92 CA THR A 7 9.567 -5.920 -13.649 1.00 0.00 C ATOM 93 C THR A 7 9.814 -6.383 -15.103 1.00 0.00 C ATOM 94 O THR A 7 10.425 -7.420 -15.372 1.00 0.00 O ATOM 95 CB THR A 7 9.933 -7.044 -12.643 1.00 0.00 C ATOM 96 OG1 THR A 7 9.014 -8.130 -12.794 1.00 0.00 O ATOM 97 CG2 THR A 7 9.930 -6.576 -11.173 1.00 0.00 C ATOM 0 H THR A 7 7.647 -6.152 -12.818 1.00 0.00 H new ATOM 0 HA THR A 7 10.212 -5.052 -13.511 1.00 0.00 H new ATOM 0 HB THR A 7 10.952 -7.355 -12.874 1.00 0.00 H new ATOM 0 HG1 THR A 7 9.243 -8.843 -12.161 1.00 0.00 H new ATOM 0 HG21 THR A 7 10.194 -7.411 -10.525 1.00 0.00 H new ATOM 0 HG22 THR A 7 10.657 -5.774 -11.045 1.00 0.00 H new ATOM 0 HG23 THR A 7 8.937 -6.212 -10.909 1.00 0.00 H new ATOM 105 N THR A 8 9.308 -5.609 -16.055 1.00 0.00 N ATOM 106 CA THR A 8 9.709 -5.672 -17.469 1.00 0.00 C ATOM 107 C THR A 8 10.792 -4.606 -17.693 1.00 0.00 C ATOM 108 O THR A 8 11.746 -4.792 -18.445 1.00 0.00 O ATOM 109 CB THR A 8 8.476 -5.428 -18.376 1.00 0.00 C ATOM 110 OG1 THR A 8 8.873 -5.443 -19.751 1.00 0.00 O ATOM 111 CG2 THR A 8 7.723 -4.110 -18.082 1.00 0.00 C ATOM 0 H THR A 8 8.594 -4.905 -15.870 1.00 0.00 H new ATOM 0 HA THR A 8 10.108 -6.654 -17.722 1.00 0.00 H new ATOM 0 HB THR A 8 7.782 -6.239 -18.156 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.090 -5.290 -20.319 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.875 -4.017 -18.760 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.365 -4.117 -17.052 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.397 -3.266 -18.226 1.00 0.00 H new ATOM 119 N ASP A 9 10.629 -3.479 -16.995 1.00 0.00 N ATOM 120 CA ASP A 9 11.562 -2.347 -17.062 1.00 0.00 C ATOM 121 C ASP A 9 12.645 -2.545 -15.991 1.00 0.00 C ATOM 122 O ASP A 9 12.330 -2.595 -14.799 1.00 0.00 O ATOM 123 CB ASP A 9 10.739 -1.071 -16.733 1.00 0.00 C ATOM 124 CG ASP A 9 11.531 0.247 -16.827 1.00 0.00 C ATOM 125 OD1 ASP A 9 12.723 0.238 -17.135 1.00 0.00 O ATOM 126 OD2 ASP A 9 10.925 1.290 -16.577 1.00 0.00 O ATOM 0 H ASP A 9 9.843 -3.324 -16.364 1.00 0.00 H new ATOM 0 HA ASP A 9 12.034 -2.267 -18.041 1.00 0.00 H new ATOM 0 HB2 ASP A 9 9.889 -1.018 -17.413 1.00 0.00 H new ATOM 0 HB3 ASP A 9 10.335 -1.165 -15.725 1.00 0.00 H new ATOM 131 N PRO A 10 13.927 -2.664 -16.359 1.00 0.00 N ATOM 132 CA PRO A 10 15.017 -2.844 -15.383 1.00 0.00 C ATOM 133 C PRO A 10 15.164 -1.647 -14.430 1.00 0.00 C ATOM 134 O PRO A 10 15.823 -1.739 -13.393 1.00 0.00 O ATOM 135 CB PRO A 10 16.263 -3.052 -16.260 1.00 0.00 C ATOM 136 CG PRO A 10 15.926 -2.295 -17.537 1.00 0.00 C ATOM 137 CD PRO A 10 14.436 -2.605 -17.739 1.00 0.00 C ATOM 0 HA PRO A 10 14.835 -3.683 -14.712 1.00 0.00 H new ATOM 0 HB2 PRO A 10 17.160 -2.657 -15.784 1.00 0.00 H new ATOM 0 HB3 PRO A 10 16.445 -4.109 -16.455 1.00 0.00 H new ATOM 0 HG2 PRO A 10 16.105 -1.225 -17.431 1.00 0.00 H new ATOM 0 HG3 PRO A 10 16.527 -2.637 -18.379 1.00 0.00 H new ATOM 0 HD2 PRO A 10 13.937 -1.831 -18.322 1.00 0.00 H new ATOM 0 HD3 PRO A 10 14.286 -3.547 -18.266 1.00 0.00 H new ATOM 145 N ASN A 11 14.513 -0.526 -14.748 1.00 0.00 N ATOM 146 CA ASN A 11 14.570 0.683 -13.914 1.00 0.00 C ATOM 147 C ASN A 11 13.210 0.941 -13.249 1.00 0.00 C ATOM 148 O ASN A 11 13.112 1.823 -12.403 1.00 0.00 O ATOM 149 CB ASN A 11 15.067 1.884 -14.776 1.00 0.00 C ATOM 150 CG ASN A 11 14.084 3.063 -14.815 1.00 0.00 C ATOM 151 OD1 ASN A 11 14.206 4.035 -14.072 1.00 0.00 O ATOM 152 ND2 ASN A 11 13.059 2.968 -15.652 1.00 0.00 N ATOM 0 H ASN A 11 13.935 -0.428 -15.583 1.00 0.00 H new ATOM 0 HA ASN A 11 15.285 0.547 -13.103 1.00 0.00 H new ATOM 0 HB2 ASN A 11 16.022 2.232 -14.383 1.00 0.00 H new ATOM 0 HB3 ASN A 11 15.248 1.539 -15.794 1.00 0.00 H new ATOM 0 HD21 ASN A 11 12.358 3.708 -15.686 1.00 0.00 H new ATOM 0 HD22 ASN A 11 12.972 2.155 -16.262 1.00 0.00 H new ATOM 159 N MET A 12 12.131 0.231 -13.611 1.00 0.00 N ATOM 160 CA MET A 12 10.933 0.250 -12.741 1.00 0.00 C ATOM 161 C MET A 12 11.316 -0.287 -11.362 1.00 0.00 C ATOM 162 O MET A 12 10.889 0.235 -10.338 1.00 0.00 O ATOM 163 CB MET A 12 9.728 -0.531 -13.297 1.00 0.00 C ATOM 164 CG MET A 12 8.437 -0.340 -12.452 1.00 0.00 C ATOM 165 SD MET A 12 8.447 -0.956 -10.746 1.00 0.00 S ATOM 166 CE MET A 12 9.071 -2.644 -10.950 1.00 0.00 C ATOM 0 H MET A 12 12.055 -0.338 -14.454 1.00 0.00 H new ATOM 0 HA MET A 12 10.603 1.287 -12.686 1.00 0.00 H new ATOM 0 HB2 MET A 12 9.536 -0.211 -14.321 1.00 0.00 H new ATOM 0 HB3 MET A 12 9.976 -1.592 -13.336 1.00 0.00 H new ATOM 0 HG2 MET A 12 8.210 0.726 -12.422 1.00 0.00 H new ATOM 0 HG3 MET A 12 7.616 -0.826 -12.979 1.00 0.00 H new ATOM 0 HE1 MET A 12 8.404 -3.342 -10.444 1.00 0.00 H new ATOM 0 HE2 MET A 12 9.116 -2.889 -12.011 1.00 0.00 H new ATOM 0 HE3 MET A 12 10.069 -2.718 -10.518 1.00 0.00 H new ATOM 176 N ALA A 13 12.130 -1.345 -11.333 1.00 0.00 N ATOM 177 CA ALA A 13 12.657 -1.873 -10.060 1.00 0.00 C ATOM 178 C ALA A 13 13.329 -0.738 -9.273 1.00 0.00 C ATOM 179 O ALA A 13 13.206 -0.671 -8.050 1.00 0.00 O ATOM 180 CB ALA A 13 13.680 -2.984 -10.356 1.00 0.00 C ATOM 0 H ALA A 13 12.439 -1.852 -12.162 1.00 0.00 H new ATOM 0 HA ALA A 13 11.841 -2.284 -9.466 1.00 0.00 H new ATOM 0 HB1 ALA A 13 14.072 -3.377 -9.418 1.00 0.00 H new ATOM 0 HB2 ALA A 13 13.195 -3.787 -10.911 1.00 0.00 H new ATOM 0 HB3 ALA A 13 14.499 -2.576 -10.949 1.00 0.00 H new ATOM 186 N LYS A 14 14.029 0.178 -9.962 1.00 0.00 N ATOM 187 CA LYS A 14 14.475 1.418 -9.297 1.00 0.00 C ATOM 188 C LYS A 14 13.283 2.271 -8.860 1.00 0.00 C ATOM 189 O LYS A 14 13.221 2.656 -7.705 1.00 0.00 O ATOM 190 CB LYS A 14 15.378 2.314 -10.167 1.00 0.00 C ATOM 191 CG LYS A 14 16.768 1.736 -10.474 1.00 0.00 C ATOM 192 CD LYS A 14 17.675 2.750 -11.210 1.00 0.00 C ATOM 193 CE LYS A 14 18.085 4.004 -10.394 1.00 0.00 C ATOM 194 NZ LYS A 14 16.985 4.976 -10.258 1.00 0.00 N ATOM 0 H LYS A 14 14.292 0.093 -10.944 1.00 0.00 H new ATOM 0 HA LYS A 14 15.055 1.068 -8.443 1.00 0.00 H new ATOM 0 HB2 LYS A 14 14.867 2.512 -11.110 1.00 0.00 H new ATOM 0 HB3 LYS A 14 15.503 3.273 -9.665 1.00 0.00 H new ATOM 0 HG2 LYS A 14 17.247 1.432 -9.543 1.00 0.00 H new ATOM 0 HG3 LYS A 14 16.660 0.839 -11.084 1.00 0.00 H new ATOM 0 HD2 LYS A 14 18.581 2.234 -11.528 1.00 0.00 H new ATOM 0 HD3 LYS A 14 17.162 3.079 -12.113 1.00 0.00 H new ATOM 0 HE2 LYS A 14 18.417 3.695 -9.403 1.00 0.00 H new ATOM 0 HE3 LYS A 14 18.934 4.487 -10.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 17.354 5.939 -10.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 16.259 4.781 -10.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 16.565 4.894 -9.310 1.00 0.00 H new ATOM 208 N LYS A 15 12.307 2.555 -9.724 1.00 0.00 N ATOM 209 CA LYS A 15 11.188 3.458 -9.372 1.00 0.00 C ATOM 210 C LYS A 15 10.489 3.013 -8.076 1.00 0.00 C ATOM 211 O LYS A 15 10.224 3.828 -7.191 1.00 0.00 O ATOM 212 CB LYS A 15 10.166 3.485 -10.538 1.00 0.00 C ATOM 213 CG LYS A 15 10.749 4.101 -11.832 1.00 0.00 C ATOM 214 CD LYS A 15 9.877 3.903 -13.097 1.00 0.00 C ATOM 215 CE LYS A 15 10.516 4.605 -14.316 1.00 0.00 C ATOM 216 NZ LYS A 15 9.982 4.099 -15.592 1.00 0.00 N ATOM 0 H LYS A 15 12.260 2.179 -10.671 1.00 0.00 H new ATOM 0 HA LYS A 15 11.593 4.456 -9.205 1.00 0.00 H new ATOM 0 HB2 LYS A 15 9.830 2.469 -10.744 1.00 0.00 H new ATOM 0 HB3 LYS A 15 9.289 4.055 -10.233 1.00 0.00 H new ATOM 0 HG2 LYS A 15 10.898 5.169 -11.674 1.00 0.00 H new ATOM 0 HG3 LYS A 15 11.732 3.666 -12.014 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.762 2.839 -13.303 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.878 4.303 -12.923 1.00 0.00 H new ATOM 0 HE2 LYS A 15 10.338 5.678 -14.250 1.00 0.00 H new ATOM 0 HE3 LYS A 15 11.596 4.459 -14.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.222 4.762 -16.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.398 3.168 -15.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 8.948 4.009 -15.524 1.00 0.00 H new ATOM 230 N CYS A 16 10.217 1.712 -7.934 1.00 0.00 N ATOM 231 CA CYS A 16 9.713 1.171 -6.655 1.00 0.00 C ATOM 232 C CYS A 16 10.711 1.367 -5.496 1.00 0.00 C ATOM 233 O CYS A 16 10.339 1.829 -4.415 1.00 0.00 O ATOM 234 CB CYS A 16 9.431 -0.336 -6.829 1.00 0.00 C ATOM 235 SG CYS A 16 8.829 -1.081 -5.295 1.00 0.00 S ATOM 0 H CYS A 16 10.333 1.018 -8.673 1.00 0.00 H new ATOM 0 HA CYS A 16 8.804 1.716 -6.399 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.693 -0.480 -7.618 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.342 -0.843 -7.148 1.00 0.00 H new ATOM 240 N ARG A 17 11.988 1.036 -5.706 1.00 0.00 N ATOM 241 CA ARG A 17 13.017 1.147 -4.652 1.00 0.00 C ATOM 242 C ARG A 17 13.150 2.586 -4.113 1.00 0.00 C ATOM 243 O ARG A 17 13.117 2.837 -2.910 1.00 0.00 O ATOM 244 CB ARG A 17 14.364 0.745 -5.305 1.00 0.00 C ATOM 245 CG ARG A 17 15.499 0.545 -4.296 1.00 0.00 C ATOM 246 CD ARG A 17 15.337 -0.732 -3.451 1.00 0.00 C ATOM 247 NE ARG A 17 15.777 -1.898 -4.234 1.00 0.00 N ATOM 248 CZ ARG A 17 17.074 -2.128 -4.456 1.00 0.00 C ATOM 249 NH1 ARG A 17 18.014 -1.351 -3.913 1.00 0.00 N ATOM 250 NH2 ARG A 17 17.427 -3.157 -5.217 1.00 0.00 N ATOM 0 H ARG A 17 12.341 0.687 -6.597 1.00 0.00 H new ATOM 0 HA ARG A 17 12.741 0.508 -3.813 1.00 0.00 H new ATOM 0 HB2 ARG A 17 14.224 -0.177 -5.869 1.00 0.00 H new ATOM 0 HB3 ARG A 17 14.656 1.515 -6.020 1.00 0.00 H new ATOM 0 HG2 ARG A 17 16.448 0.502 -4.830 1.00 0.00 H new ATOM 0 HG3 ARG A 17 15.544 1.409 -3.633 1.00 0.00 H new ATOM 0 HD2 ARG A 17 15.924 -0.652 -2.536 1.00 0.00 H new ATOM 0 HD3 ARG A 17 14.296 -0.853 -3.152 1.00 0.00 H new ATOM 0 HE ARG A 17 15.081 -2.540 -4.613 1.00 0.00 H new ATOM 0 HH11 ARG A 17 17.746 -0.567 -3.318 1.00 0.00 H new ATOM 0 HH12 ARG A 17 19.000 -1.541 -4.093 1.00 0.00 H new ATOM 0 HH21 ARG A 17 16.712 -3.760 -5.624 1.00 0.00 H new ATOM 0 HH22 ARG A 17 18.414 -3.345 -5.395 1.00 0.00 H new ATOM 264 N ASP A 18 13.278 3.525 -5.045 1.00 0.00 N ATOM 265 CA ASP A 18 13.543 4.954 -4.830 1.00 0.00 C ATOM 266 C ASP A 18 12.410 5.644 -4.066 1.00 0.00 C ATOM 267 O ASP A 18 12.648 6.590 -3.314 1.00 0.00 O ATOM 268 CB ASP A 18 13.693 5.613 -6.230 1.00 0.00 C ATOM 269 CG ASP A 18 14.806 4.982 -7.099 1.00 0.00 C ATOM 270 OD1 ASP A 18 15.656 4.245 -6.596 1.00 0.00 O ATOM 271 OD2 ASP A 18 14.810 5.246 -8.300 1.00 0.00 O ATOM 0 H ASP A 18 13.195 3.299 -6.036 1.00 0.00 H new ATOM 0 HA ASP A 18 14.446 5.061 -4.229 1.00 0.00 H new ATOM 0 HB2 ASP A 18 12.744 5.538 -6.761 1.00 0.00 H new ATOM 0 HB3 ASP A 18 13.903 6.675 -6.101 1.00 0.00 H new ATOM 276 N CYS A 19 11.160 5.214 -4.270 1.00 0.00 N ATOM 277 CA CYS A 19 10.052 5.707 -3.426 1.00 0.00 C ATOM 278 C CYS A 19 10.384 5.475 -1.947 1.00 0.00 C ATOM 279 O CYS A 19 10.248 6.366 -1.109 1.00 0.00 O ATOM 280 CB CYS A 19 8.734 4.977 -3.780 1.00 0.00 C ATOM 281 SG CYS A 19 7.367 5.547 -2.734 1.00 0.00 S ATOM 0 H CYS A 19 10.888 4.544 -4.990 1.00 0.00 H new ATOM 0 HA CYS A 19 9.924 6.774 -3.609 1.00 0.00 H new ATOM 0 HB2 CYS A 19 8.490 5.150 -4.828 1.00 0.00 H new ATOM 0 HB3 CYS A 19 8.866 3.902 -3.656 1.00 0.00 H new ATOM 286 N CYS A 20 10.838 4.262 -1.631 1.00 0.00 N ATOM 287 CA CYS A 20 11.275 3.906 -0.268 1.00 0.00 C ATOM 288 C CYS A 20 12.707 4.399 0.037 1.00 0.00 C ATOM 289 O CYS A 20 13.441 3.770 0.799 1.00 0.00 O ATOM 290 CB CYS A 20 11.261 2.368 -0.246 1.00 0.00 C ATOM 291 SG CYS A 20 11.395 1.578 1.375 1.00 0.00 S ATOM 0 H CYS A 20 10.916 3.498 -2.303 1.00 0.00 H new ATOM 0 HA CYS A 20 10.625 4.365 0.477 1.00 0.00 H new ATOM 0 HB2 CYS A 20 10.337 2.029 -0.714 1.00 0.00 H new ATOM 0 HB3 CYS A 20 12.082 2.011 -0.867 1.00 0.00 H new ATOM 296 N GLY A 21 13.148 5.506 -0.572 1.00 0.00 N ATOM 297 CA GLY A 21 14.468 6.088 -0.255 1.00 0.00 C ATOM 298 C GLY A 21 15.623 5.273 -0.851 1.00 0.00 C ATOM 299 O GLY A 21 16.795 5.561 -0.605 1.00 0.00 O ATOM 0 H GLY A 21 12.621 6.016 -1.280 1.00 0.00 H new ATOM 0 HA2 GLY A 21 14.513 7.109 -0.635 1.00 0.00 H new ATOM 0 HA3 GLY A 21 14.587 6.145 0.827 1.00 0.00 H new ATOM 303 N GLY A 22 15.306 4.246 -1.642 1.00 0.00 N ATOM 304 CA GLY A 22 16.307 3.334 -2.216 1.00 0.00 C ATOM 305 C GLY A 22 16.303 1.963 -1.520 1.00 0.00 C ATOM 306 O GLY A 22 17.192 1.146 -1.775 1.00 0.00 O ATOM 0 H GLY A 22 14.347 4.020 -1.905 1.00 0.00 H new ATOM 0 HA2 GLY A 22 16.109 3.201 -3.280 1.00 0.00 H new ATOM 0 HA3 GLY A 22 17.297 3.782 -2.130 1.00 0.00 H new ATOM 310 N ASN A 23 15.332 1.689 -0.631 1.00 0.00 N ATOM 311 CA ASN A 23 15.198 0.348 -0.023 1.00 0.00 C ATOM 312 C ASN A 23 13.758 -0.181 -0.162 1.00 0.00 C ATOM 313 O ASN A 23 13.200 -0.793 0.750 1.00 0.00 O ATOM 314 CB ASN A 23 15.641 0.434 1.460 1.00 0.00 C ATOM 315 CG ASN A 23 15.787 -0.942 2.144 1.00 0.00 C ATOM 316 OD1 ASN A 23 16.189 -1.014 3.304 1.00 0.00 O ATOM 317 ND2 ASN A 23 15.465 -2.058 1.490 1.00 0.00 N ATOM 0 H ASN A 23 14.636 2.366 -0.319 1.00 0.00 H new ATOM 0 HA ASN A 23 15.839 -0.362 -0.545 1.00 0.00 H new ATOM 0 HB2 ASN A 23 16.594 0.961 1.516 1.00 0.00 H new ATOM 0 HB3 ASN A 23 14.915 1.030 2.013 1.00 0.00 H new ATOM 0 HD21 ASN A 23 15.553 -2.963 1.952 1.00 0.00 H new ATOM 0 HD22 ASN A 23 15.131 -2.007 0.528 1.00 0.00 H new ATOM 324 N GLY A 24 13.104 0.068 -1.297 1.00 0.00 N ATOM 325 CA GLY A 24 11.816 -0.597 -1.555 1.00 0.00 C ATOM 326 C GLY A 24 11.994 -2.082 -1.890 1.00 0.00 C ATOM 327 O GLY A 24 13.103 -2.611 -2.000 1.00 0.00 O ATOM 0 H GLY A 24 13.425 0.700 -2.031 1.00 0.00 H new ATOM 0 HA2 GLY A 24 11.175 -0.497 -0.679 1.00 0.00 H new ATOM 0 HA3 GLY A 24 11.309 -0.097 -2.380 1.00 0.00 H new ATOM 331 N LYS A 25 10.858 -2.754 -2.034 1.00 0.00 N ATOM 332 CA LYS A 25 10.767 -4.199 -2.280 1.00 0.00 C ATOM 333 C LYS A 25 9.558 -4.460 -3.190 1.00 0.00 C ATOM 334 O LYS A 25 8.416 -4.186 -2.817 1.00 0.00 O ATOM 335 CB LYS A 25 10.539 -4.883 -0.907 1.00 0.00 C ATOM 336 CG LYS A 25 11.745 -4.773 0.060 1.00 0.00 C ATOM 337 CD LYS A 25 11.403 -5.092 1.535 1.00 0.00 C ATOM 338 CE LYS A 25 10.613 -6.402 1.749 1.00 0.00 C ATOM 339 NZ LYS A 25 11.298 -7.529 1.101 1.00 0.00 N ATOM 0 H LYS A 25 9.945 -2.301 -1.982 1.00 0.00 H new ATOM 0 HA LYS A 25 11.669 -4.584 -2.756 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.664 -4.439 -0.432 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.313 -5.937 -1.071 1.00 0.00 H new ATOM 0 HG2 LYS A 25 12.529 -5.452 -0.275 1.00 0.00 H new ATOM 0 HG3 LYS A 25 12.152 -3.763 0.003 1.00 0.00 H new ATOM 0 HD2 LYS A 25 12.331 -5.147 2.105 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.825 -4.264 1.946 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.506 -6.599 2.816 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.607 -6.298 1.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 11.072 -8.410 1.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.982 -7.606 0.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.326 -7.371 1.124 1.00 0.00 H new ATOM 353 N CYS A 26 9.788 -4.961 -4.407 1.00 0.00 N ATOM 354 CA CYS A 26 8.672 -5.268 -5.323 1.00 0.00 C ATOM 355 C CYS A 26 8.110 -6.675 -5.063 1.00 0.00 C ATOM 356 O CYS A 26 8.830 -7.675 -5.067 1.00 0.00 O ATOM 357 CB CYS A 26 9.103 -5.097 -6.810 1.00 0.00 C ATOM 358 SG CYS A 26 8.762 -3.448 -7.480 1.00 0.00 S ATOM 0 H CYS A 26 10.716 -5.162 -4.781 1.00 0.00 H new ATOM 0 HA CYS A 26 7.873 -4.553 -5.126 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.170 -5.301 -6.896 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.586 -5.840 -7.417 1.00 0.00 H new ATOM 363 N PHE A 27 6.793 -6.742 -4.861 1.00 0.00 N ATOM 364 CA PHE A 27 6.051 -7.982 -4.571 1.00 0.00 C ATOM 365 C PHE A 27 5.125 -8.274 -5.755 1.00 0.00 C ATOM 366 O PHE A 27 3.901 -8.151 -5.692 1.00 0.00 O ATOM 367 CB PHE A 27 5.202 -7.834 -3.280 1.00 0.00 C ATOM 368 CG PHE A 27 5.985 -7.741 -2.039 1.00 0.00 C ATOM 369 CD1 PHE A 27 6.705 -6.584 -1.738 1.00 0.00 C ATOM 370 CD2 PHE A 27 6.021 -8.834 -1.168 1.00 0.00 C ATOM 371 CE1 PHE A 27 7.459 -6.521 -0.564 1.00 0.00 C ATOM 372 CE2 PHE A 27 6.777 -8.771 0.001 1.00 0.00 C ATOM 373 CZ PHE A 27 7.495 -7.614 0.305 1.00 0.00 C ATOM 0 H PHE A 27 6.193 -5.918 -4.894 1.00 0.00 H new ATOM 0 HA PHE A 27 6.759 -8.797 -4.420 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.581 -6.943 -3.370 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.527 -8.687 -3.205 1.00 0.00 H new ATOM 0 HD1 PHE A 27 6.679 -5.740 -2.411 1.00 0.00 H new ATOM 0 HD2 PHE A 27 5.462 -9.728 -1.401 1.00 0.00 H new ATOM 0 HE1 PHE A 27 8.015 -5.626 -0.328 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.807 -9.617 0.671 1.00 0.00 H new ATOM 0 HZ PHE A 27 8.079 -7.563 1.212 1.00 0.00 H new ATOM 383 N GLY A 28 5.747 -8.616 -6.879 1.00 0.00 N ATOM 384 CA GLY A 28 5.010 -8.943 -8.110 1.00 0.00 C ATOM 385 C GLY A 28 4.322 -7.711 -8.694 1.00 0.00 C ATOM 386 O GLY A 28 5.001 -6.801 -9.165 1.00 0.00 O ATOM 0 H GLY A 28 6.761 -8.676 -6.970 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.697 -9.361 -8.846 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.266 -9.710 -7.897 1.00 0.00 H new ATOM 390 N PRO A 29 2.987 -7.643 -8.687 1.00 0.00 N ATOM 391 CA PRO A 29 2.240 -6.475 -9.179 1.00 0.00 C ATOM 392 C PRO A 29 2.290 -5.258 -8.240 1.00 0.00 C ATOM 393 O PRO A 29 1.920 -4.156 -8.648 1.00 0.00 O ATOM 394 CB PRO A 29 0.804 -7.009 -9.313 1.00 0.00 C ATOM 395 CG PRO A 29 0.711 -8.056 -8.210 1.00 0.00 C ATOM 396 CD PRO A 29 2.089 -8.730 -8.260 1.00 0.00 C ATOM 0 HA PRO A 29 2.666 -6.096 -10.108 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.067 -6.217 -9.178 1.00 0.00 H new ATOM 0 HB3 PRO A 29 0.628 -7.445 -10.296 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.518 -7.603 -7.238 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -0.094 -8.768 -8.395 1.00 0.00 H new ATOM 0 HD2 PRO A 29 2.376 -9.129 -7.287 1.00 0.00 H new ATOM 0 HD3 PRO A 29 2.104 -9.563 -8.963 1.00 0.00 H new ATOM 404 N GLN A 30 2.719 -5.428 -6.981 1.00 0.00 N ATOM 405 CA GLN A 30 2.664 -4.312 -6.001 1.00 0.00 C ATOM 406 C GLN A 30 4.048 -3.821 -5.556 1.00 0.00 C ATOM 407 O GLN A 30 4.951 -4.619 -5.332 1.00 0.00 O ATOM 408 CB GLN A 30 1.894 -4.773 -4.743 1.00 0.00 C ATOM 409 CG GLN A 30 0.434 -5.185 -5.024 1.00 0.00 C ATOM 410 CD GLN A 30 -0.239 -5.589 -3.709 1.00 0.00 C ATOM 411 OE1 GLN A 30 0.120 -6.583 -3.080 1.00 0.00 O ATOM 412 NE2 GLN A 30 -1.226 -4.821 -3.258 1.00 0.00 N ATOM 0 H GLN A 30 3.100 -6.301 -6.615 1.00 0.00 H new ATOM 0 HA GLN A 30 2.164 -3.485 -6.505 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.420 -5.616 -4.295 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.900 -3.967 -4.009 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.107 -4.358 -5.484 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.408 -6.015 -5.730 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.515 -3.999 -3.788 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.694 -5.054 -2.382 1.00 0.00 H new ATOM 421 N CYS A 31 4.245 -2.507 -5.410 1.00 0.00 N ATOM 422 CA CYS A 31 5.472 -1.950 -4.805 1.00 0.00 C ATOM 423 C CYS A 31 5.267 -1.638 -3.325 1.00 0.00 C ATOM 424 O CYS A 31 4.405 -0.833 -2.977 1.00 0.00 O ATOM 425 CB CYS A 31 5.833 -0.632 -5.513 1.00 0.00 C ATOM 426 SG CYS A 31 7.302 0.136 -4.786 1.00 0.00 S ATOM 0 H CYS A 31 3.570 -1.801 -5.703 1.00 0.00 H new ATOM 0 HA CYS A 31 6.264 -2.691 -4.913 1.00 0.00 H new ATOM 0 HB2 CYS A 31 6.008 -0.823 -6.572 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.992 0.058 -5.449 1.00 0.00 H new ATOM 431 N LEU A 32 6.048 -2.253 -2.437 1.00 0.00 N ATOM 432 CA LEU A 32 5.963 -1.965 -0.993 1.00 0.00 C ATOM 433 C LEU A 32 7.313 -1.412 -0.504 1.00 0.00 C ATOM 434 O LEU A 32 8.351 -1.667 -1.109 1.00 0.00 O ATOM 435 CB LEU A 32 5.647 -3.284 -0.243 1.00 0.00 C ATOM 436 CG LEU A 32 4.226 -3.890 -0.440 1.00 0.00 C ATOM 437 CD1 LEU A 32 3.800 -4.120 -1.906 1.00 0.00 C ATOM 438 CD2 LEU A 32 4.087 -5.214 0.340 1.00 0.00 C ATOM 0 H LEU A 32 6.747 -2.953 -2.685 1.00 0.00 H new ATOM 0 HA LEU A 32 5.181 -1.230 -0.803 1.00 0.00 H new ATOM 0 HB2 LEU A 32 6.379 -4.031 -0.550 1.00 0.00 H new ATOM 0 HB3 LEU A 32 5.796 -3.111 0.823 1.00 0.00 H new ATOM 0 HG LEU A 32 3.552 -3.128 -0.048 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.796 -4.544 -1.931 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.806 -3.170 -2.440 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.497 -4.809 -2.384 1.00 0.00 H new ATOM 0 HD21 LEU A 32 3.087 -5.622 0.190 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.828 -5.928 -0.020 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.247 -5.029 1.402 1.00 0.00 H new ATOM 450 N CYS A 33 7.322 -0.610 0.562 1.00 0.00 N ATOM 451 CA CYS A 33 8.584 -0.153 1.188 1.00 0.00 C ATOM 452 C CYS A 33 8.963 -1.075 2.363 1.00 0.00 C ATOM 453 O CYS A 33 8.186 -1.953 2.744 1.00 0.00 O ATOM 454 CB CYS A 33 8.350 1.298 1.676 1.00 0.00 C ATOM 455 SG CYS A 33 9.769 2.140 2.433 1.00 0.00 S ATOM 0 H CYS A 33 6.478 -0.259 1.015 1.00 0.00 H new ATOM 0 HA CYS A 33 9.408 -0.186 0.475 1.00 0.00 H new ATOM 0 HB2 CYS A 33 8.014 1.893 0.827 1.00 0.00 H new ATOM 0 HB3 CYS A 33 7.535 1.287 2.400 1.00 0.00 H new ATOM 460 N ASN A 34 10.143 -0.887 2.966 1.00 0.00 N ATOM 461 CA ASN A 34 10.510 -1.627 4.197 1.00 0.00 C ATOM 462 C ASN A 34 9.946 -0.931 5.455 1.00 0.00 C ATOM 463 O ASN A 34 10.445 -1.100 6.568 1.00 0.00 O ATOM 464 CB ASN A 34 12.061 -1.737 4.261 1.00 0.00 C ATOM 465 CG ASN A 34 12.709 -0.372 4.544 1.00 0.00 C ATOM 466 OD1 ASN A 34 12.807 0.073 5.684 1.00 0.00 O ATOM 467 ND2 ASN A 34 13.166 0.327 3.513 1.00 0.00 N ATOM 0 H ASN A 34 10.857 -0.239 2.633 1.00 0.00 H new ATOM 0 HA ASN A 34 10.074 -2.626 4.168 1.00 0.00 H new ATOM 0 HB2 ASN A 34 12.345 -2.445 5.040 1.00 0.00 H new ATOM 0 HB3 ASN A 34 12.438 -2.132 3.318 1.00 0.00 H new ATOM 0 HD21 ASN A 34 13.600 1.237 3.666 1.00 0.00 H new ATOM 0 HD22 ASN A 34 13.083 -0.046 2.567 1.00 0.00 H new ATOM 474 N ARG A 35 8.821 -0.231 5.265 1.00 0.00 N ATOM 475 CA ARG A 35 8.190 0.667 6.260 1.00 0.00 C ATOM 476 C ARG A 35 9.199 1.576 7.007 1.00 0.00 C ATOM 477 O ARG A 35 10.334 1.818 6.600 1.00 0.00 O ATOM 478 CB ARG A 35 7.219 -0.094 7.209 1.00 0.00 C ATOM 479 CG ARG A 35 7.876 -1.104 8.171 1.00 0.00 C ATOM 480 CD ARG A 35 8.014 -2.536 7.601 1.00 0.00 C ATOM 481 NE ARG A 35 8.947 -3.317 8.437 1.00 0.00 N ATOM 482 CZ ARG A 35 8.679 -3.628 9.710 1.00 0.00 C ATOM 483 NH1 ARG A 35 7.525 -3.288 10.281 1.00 0.00 N ATOM 484 NH2 ARG A 35 9.586 -4.293 10.421 1.00 0.00 N ATOM 0 H ARG A 35 8.302 -0.270 4.388 1.00 0.00 H new ATOM 0 HA ARG A 35 7.573 1.360 5.688 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.671 0.639 7.801 1.00 0.00 H new ATOM 0 HB3 ARG A 35 6.487 -0.624 6.600 1.00 0.00 H new ATOM 0 HG2 ARG A 35 8.866 -0.737 8.442 1.00 0.00 H new ATOM 0 HG3 ARG A 35 7.290 -1.147 9.089 1.00 0.00 H new ATOM 0 HD2 ARG A 35 7.039 -3.023 7.575 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.377 -2.496 6.574 1.00 0.00 H new ATOM 0 HE ARG A 35 9.828 -3.631 8.029 1.00 0.00 H new ATOM 0 HH11 ARG A 35 6.822 -2.779 9.746 1.00 0.00 H new ATOM 0 HH12 ARG A 35 7.344 -3.537 11.254 1.00 0.00 H new ATOM 0 HH21 ARG A 35 10.473 -4.559 9.994 1.00 0.00 H new ATOM 0 HH22 ARG A 35 9.394 -4.536 11.393 1.00 0.00 H new HETATM 498 N NH2 A 36 8.745 2.150 8.118 1.00 0.00 N TER 501 NH2 A 36