USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=8 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 23 ASN : amide:sc= -3.97! K(o=-5.6!,f=-0.79) USER MOD Set 1.2: A 34 ASN : amide:sc= -1.65! K(o=-5.6!,f=-0.79) USER MOD Set 2.1: A 11 ASN : amide:sc= -1.12 X(o=-1.1,f=-0.9) USER MOD Set 2.2: A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET CE :methyl -140:sc= -0.855 (180deg=-1.24) USER MOD Single : A 1 MET N :NH3+ -136:sc= 1.19 (180deg=-0.851) USER MOD Single : A 3 MET CE :methyl -117:sc= -1.7 (180deg=-2.45) 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 174:sc= -4.99 (180deg=-5.22!) USER MOD Single : A 15 LYS NZ :NH3+ -161:sc= -0.0437 (180deg=-0.349) USER MOD Single : A 25 LYS NZ :NH3+ -163:sc= -0.0107 (180deg=-0.218) USER MOD Single : A 30 GLN : amide:sc= -0.0193 K(o=-0.019,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.082 0.290 -0.843 1.00 0.00 N ATOM 2 CA MET A 1 1.452 0.144 -1.350 1.00 0.00 C ATOM 3 C MET A 1 2.169 1.500 -1.414 1.00 0.00 C ATOM 4 O MET A 1 1.620 2.531 -1.021 1.00 0.00 O ATOM 5 CB MET A 1 1.416 -0.507 -2.758 1.00 0.00 C ATOM 6 CG MET A 1 0.706 0.308 -3.867 1.00 0.00 C ATOM 7 SD MET A 1 -1.073 0.526 -3.595 1.00 0.00 S ATOM 8 CE MET A 1 -1.126 2.290 -3.188 1.00 0.00 C ATOM 0 H1 MET A 1 -0.114 -0.460 -0.150 1.00 0.00 H new ATOM 0 H2 MET A 1 -0.022 1.219 -0.386 1.00 0.00 H new ATOM 0 H3 MET A 1 -0.590 0.215 -1.633 1.00 0.00 H new ATOM 0 HA MET A 1 2.008 -0.496 -0.664 1.00 0.00 H new ATOM 0 HB2 MET A 1 2.442 -0.697 -3.075 1.00 0.00 H new ATOM 0 HB3 MET A 1 0.924 -1.476 -2.676 1.00 0.00 H new ATOM 0 HG2 MET A 1 1.175 1.289 -3.940 1.00 0.00 H new ATOM 0 HG3 MET A 1 0.859 -0.190 -4.824 1.00 0.00 H new ATOM 0 HE1 MET A 1 -1.838 2.456 -2.379 1.00 0.00 H new ATOM 0 HE2 MET A 1 -0.136 2.621 -2.874 1.00 0.00 H new ATOM 0 HE3 MET A 1 -1.436 2.857 -4.066 1.00 0.00 H new ATOM 20 N CYS A 2 3.413 1.508 -1.904 1.00 0.00 N ATOM 21 CA CYS A 2 4.131 2.767 -2.174 1.00 0.00 C ATOM 22 C CYS A 2 3.675 3.245 -3.559 1.00 0.00 C ATOM 23 O CYS A 2 3.354 4.413 -3.779 1.00 0.00 O ATOM 24 CB CYS A 2 5.659 2.507 -2.133 1.00 0.00 C ATOM 25 SG CYS A 2 6.640 4.031 -2.087 1.00 0.00 S ATOM 0 H CYS A 2 3.944 0.665 -2.122 1.00 0.00 H new ATOM 0 HA CYS A 2 3.914 3.532 -1.428 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.895 1.904 -1.257 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.946 1.924 -3.008 1.00 0.00 H new ATOM 30 N MET A 3 3.620 2.288 -4.489 1.00 0.00 N ATOM 31 CA MET A 3 3.046 2.462 -5.838 1.00 0.00 C ATOM 32 C MET A 3 2.904 1.063 -6.479 1.00 0.00 C ATOM 33 O MET A 3 3.184 0.066 -5.812 1.00 0.00 O ATOM 34 CB MET A 3 3.960 3.397 -6.671 1.00 0.00 C ATOM 35 CG MET A 3 5.369 2.842 -6.953 1.00 0.00 C ATOM 36 SD MET A 3 6.306 3.987 -7.994 1.00 0.00 S ATOM 37 CE MET A 3 7.867 3.085 -8.107 1.00 0.00 C ATOM 0 H MET A 3 3.980 1.347 -4.327 1.00 0.00 H new ATOM 0 HA MET A 3 2.062 2.928 -5.795 1.00 0.00 H new ATOM 0 HB2 MET A 3 3.471 3.607 -7.622 1.00 0.00 H new ATOM 0 HB3 MET A 3 4.058 4.347 -6.146 1.00 0.00 H new ATOM 0 HG2 MET A 3 5.897 2.681 -6.013 1.00 0.00 H new ATOM 0 HG3 MET A 3 5.292 1.873 -7.446 1.00 0.00 H new ATOM 0 HE1 MET A 3 8.662 3.674 -7.649 1.00 0.00 H new ATOM 0 HE2 MET A 3 7.775 2.132 -7.586 1.00 0.00 H new ATOM 0 HE3 MET A 3 8.108 2.904 -9.155 1.00 0.00 H new ATOM 47 N PRO A 4 2.426 0.882 -7.717 1.00 0.00 N ATOM 48 CA PRO A 4 2.475 -0.448 -8.352 1.00 0.00 C ATOM 49 C PRO A 4 3.880 -0.816 -8.857 1.00 0.00 C ATOM 50 O PRO A 4 4.750 0.041 -9.020 1.00 0.00 O ATOM 51 CB PRO A 4 1.471 -0.329 -9.507 1.00 0.00 C ATOM 52 CG PRO A 4 1.563 1.142 -9.894 1.00 0.00 C ATOM 53 CD PRO A 4 1.686 1.856 -8.537 1.00 0.00 C ATOM 0 HA PRO A 4 2.231 -1.246 -7.651 1.00 0.00 H new ATOM 0 HB2 PRO A 4 1.734 -0.982 -10.339 1.00 0.00 H new ATOM 0 HB3 PRO A 4 0.463 -0.601 -9.195 1.00 0.00 H new ATOM 0 HG2 PRO A 4 2.425 1.337 -10.531 1.00 0.00 H new ATOM 0 HG3 PRO A 4 0.680 1.470 -10.443 1.00 0.00 H new ATOM 0 HD2 PRO A 4 2.223 2.800 -8.625 1.00 0.00 H new ATOM 0 HD3 PRO A 4 0.709 2.083 -8.110 1.00 0.00 H new ATOM 61 N CYS A 5 4.103 -2.105 -9.111 1.00 0.00 N ATOM 62 CA CYS A 5 5.387 -2.599 -9.643 1.00 0.00 C ATOM 63 C CYS A 5 5.173 -3.302 -10.983 1.00 0.00 C ATOM 64 O CYS A 5 4.239 -4.085 -11.162 1.00 0.00 O ATOM 65 CB CYS A 5 6.012 -3.602 -8.651 1.00 0.00 C ATOM 66 SG CYS A 5 7.488 -4.397 -9.332 1.00 0.00 S ATOM 0 H CYS A 5 3.409 -2.837 -8.958 1.00 0.00 H new ATOM 0 HA CYS A 5 6.052 -1.747 -9.782 1.00 0.00 H new ATOM 0 HB2 CYS A 5 6.272 -3.085 -7.728 1.00 0.00 H new ATOM 0 HB3 CYS A 5 5.276 -4.364 -8.393 1.00 0.00 H new ATOM 71 N PHE A 6 6.059 -3.017 -11.935 1.00 0.00 N ATOM 72 CA PHE A 6 6.050 -3.679 -13.248 1.00 0.00 C ATOM 73 C PHE A 6 7.470 -4.147 -13.574 1.00 0.00 C ATOM 74 O PHE A 6 8.288 -3.380 -14.091 1.00 0.00 O ATOM 75 CB PHE A 6 5.519 -2.729 -14.349 1.00 0.00 C ATOM 76 CG PHE A 6 4.125 -2.293 -14.144 1.00 0.00 C ATOM 77 CD1 PHE A 6 3.810 -1.374 -13.137 1.00 0.00 C ATOM 78 CD2 PHE A 6 3.104 -2.831 -14.933 1.00 0.00 C ATOM 79 CE1 PHE A 6 2.484 -0.993 -12.927 1.00 0.00 C ATOM 80 CE2 PHE A 6 1.777 -2.455 -14.718 1.00 0.00 C ATOM 81 CZ PHE A 6 1.466 -1.534 -13.714 1.00 0.00 C ATOM 0 H PHE A 6 6.801 -2.326 -11.824 1.00 0.00 H new ATOM 0 HA PHE A 6 5.380 -4.538 -13.213 1.00 0.00 H new ATOM 0 HB2 PHE A 6 6.161 -1.849 -14.396 1.00 0.00 H new ATOM 0 HB3 PHE A 6 5.594 -3.230 -15.314 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.594 -0.959 -12.521 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.343 -3.540 -15.712 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.245 -0.278 -12.154 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.991 -2.876 -15.327 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.440 -1.241 -13.547 1.00 0.00 H new ATOM 91 N THR A 7 7.787 -5.390 -13.189 1.00 0.00 N ATOM 92 CA THR A 7 9.113 -6.003 -13.426 1.00 0.00 C ATOM 93 C THR A 7 9.350 -6.396 -14.905 1.00 0.00 C ATOM 94 O THR A 7 9.884 -7.459 -15.227 1.00 0.00 O ATOM 95 CB THR A 7 9.265 -7.234 -12.491 1.00 0.00 C ATOM 96 OG1 THR A 7 8.292 -8.222 -12.846 1.00 0.00 O ATOM 97 CG2 THR A 7 9.090 -6.887 -10.998 1.00 0.00 C ATOM 0 H THR A 7 7.134 -6.005 -12.703 1.00 0.00 H new ATOM 0 HA THR A 7 9.874 -5.257 -13.198 1.00 0.00 H new ATOM 0 HB THR A 7 10.280 -7.607 -12.625 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.387 -9.001 -12.258 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.208 -7.790 -10.398 1.00 0.00 H new ATOM 0 HG22 THR A 7 9.842 -6.155 -10.704 1.00 0.00 H new ATOM 0 HG23 THR A 7 8.096 -6.471 -10.835 1.00 0.00 H new ATOM 105 N THR A 8 8.931 -5.523 -15.816 1.00 0.00 N ATOM 106 CA THR A 8 9.224 -5.626 -17.255 1.00 0.00 C ATOM 107 C THR A 8 10.437 -4.744 -17.577 1.00 0.00 C ATOM 108 O THR A 8 11.317 -5.112 -18.357 1.00 0.00 O ATOM 109 CB THR A 8 7.973 -5.185 -18.061 1.00 0.00 C ATOM 110 OG1 THR A 8 8.245 -5.283 -19.463 1.00 0.00 O ATOM 111 CG2 THR A 8 7.487 -3.753 -17.744 1.00 0.00 C ATOM 0 H THR A 8 8.368 -4.707 -15.578 1.00 0.00 H new ATOM 0 HA THR A 8 9.461 -6.654 -17.530 1.00 0.00 H new ATOM 0 HB THR A 8 7.172 -5.860 -17.761 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.454 -5.006 -19.970 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.610 -3.524 -18.349 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.227 -3.682 -16.688 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.280 -3.041 -17.971 1.00 0.00 H new ATOM 119 N ASP A 9 10.485 -3.570 -16.943 1.00 0.00 N ATOM 120 CA ASP A 9 11.537 -2.576 -17.204 1.00 0.00 C ATOM 121 C ASP A 9 12.711 -2.780 -16.239 1.00 0.00 C ATOM 122 O ASP A 9 12.525 -2.743 -15.021 1.00 0.00 O ATOM 123 CB ASP A 9 10.922 -1.158 -17.044 1.00 0.00 C ATOM 124 CG ASP A 9 11.976 -0.032 -17.087 1.00 0.00 C ATOM 125 OD1 ASP A 9 12.938 -0.131 -17.845 1.00 0.00 O ATOM 126 OD2 ASP A 9 11.807 0.953 -16.369 1.00 0.00 O ATOM 0 H ASP A 9 9.805 -3.280 -16.240 1.00 0.00 H new ATOM 0 HA ASP A 9 11.922 -2.691 -18.217 1.00 0.00 H new ATOM 0 HB2 ASP A 9 10.191 -0.994 -17.836 1.00 0.00 H new ATOM 0 HB3 ASP A 9 10.383 -1.107 -16.098 1.00 0.00 H new ATOM 131 N PRO A 10 13.934 -2.996 -16.744 1.00 0.00 N ATOM 132 CA PRO A 10 15.131 -3.177 -15.903 1.00 0.00 C ATOM 133 C PRO A 10 15.500 -1.929 -15.089 1.00 0.00 C ATOM 134 O PRO A 10 16.436 -1.950 -14.288 1.00 0.00 O ATOM 135 CB PRO A 10 16.239 -3.521 -16.913 1.00 0.00 C ATOM 136 CG PRO A 10 15.775 -2.842 -18.194 1.00 0.00 C ATOM 137 CD PRO A 10 14.263 -3.095 -18.177 1.00 0.00 C ATOM 0 HA PRO A 10 14.970 -3.948 -15.149 1.00 0.00 H new ATOM 0 HB2 PRO A 10 17.209 -3.145 -16.588 1.00 0.00 H new ATOM 0 HB3 PRO A 10 16.342 -4.598 -17.044 1.00 0.00 H new ATOM 0 HG2 PRO A 10 16.008 -1.777 -18.196 1.00 0.00 H new ATOM 0 HG3 PRO A 10 16.248 -3.273 -19.076 1.00 0.00 H new ATOM 0 HD2 PRO A 10 13.722 -2.356 -18.769 1.00 0.00 H new ATOM 0 HD3 PRO A 10 14.012 -4.075 -18.583 1.00 0.00 H new ATOM 145 N ASN A 11 14.759 -0.837 -15.279 1.00 0.00 N ATOM 146 CA ASN A 11 14.945 0.396 -14.503 1.00 0.00 C ATOM 147 C ASN A 11 13.752 0.625 -13.560 1.00 0.00 C ATOM 148 O ASN A 11 13.871 1.367 -12.587 1.00 0.00 O ATOM 149 CB ASN A 11 15.084 1.550 -15.523 1.00 0.00 C ATOM 150 CG ASN A 11 14.959 2.920 -14.859 1.00 0.00 C ATOM 151 OD1 ASN A 11 15.906 3.474 -14.301 1.00 0.00 O ATOM 152 ND2 ASN A 11 13.749 3.461 -14.905 1.00 0.00 N ATOM 0 H ASN A 11 14.014 -0.779 -15.973 1.00 0.00 H new ATOM 0 HA ASN A 11 15.833 0.335 -13.875 1.00 0.00 H new ATOM 0 HB2 ASN A 11 16.049 1.477 -16.024 1.00 0.00 H new ATOM 0 HB3 ASN A 11 14.318 1.449 -16.292 1.00 0.00 H new ATOM 0 HD21 ASN A 11 13.578 4.367 -14.468 1.00 0.00 H new ATOM 0 HD22 ASN A 11 12.989 2.971 -15.377 1.00 0.00 H new ATOM 159 N MET A 12 12.583 0.024 -13.818 1.00 0.00 N ATOM 160 CA MET A 12 11.453 0.147 -12.873 1.00 0.00 C ATOM 161 C MET A 12 11.866 -0.374 -11.498 1.00 0.00 C ATOM 162 O MET A 12 11.531 0.223 -10.483 1.00 0.00 O ATOM 163 CB MET A 12 10.164 -0.558 -13.345 1.00 0.00 C ATOM 164 CG MET A 12 8.924 -0.190 -12.478 1.00 0.00 C ATOM 165 SD MET A 12 8.977 -0.650 -10.726 1.00 0.00 S ATOM 166 CE MET A 12 9.317 -2.419 -10.856 1.00 0.00 C ATOM 0 H MET A 12 12.392 -0.538 -14.647 1.00 0.00 H new ATOM 0 HA MET A 12 11.213 1.209 -12.819 1.00 0.00 H new ATOM 0 HB2 MET A 12 9.968 -0.290 -14.383 1.00 0.00 H new ATOM 0 HB3 MET A 12 10.314 -1.637 -13.317 1.00 0.00 H new ATOM 0 HG2 MET A 12 8.775 0.888 -12.541 1.00 0.00 H new ATOM 0 HG3 MET A 12 8.047 -0.659 -12.925 1.00 0.00 H new ATOM 0 HE1 MET A 12 9.485 -2.831 -9.861 1.00 0.00 H new ATOM 0 HE2 MET A 12 8.466 -2.920 -11.317 1.00 0.00 H new ATOM 0 HE3 MET A 12 10.205 -2.575 -11.468 1.00 0.00 H new ATOM 176 N ALA A 13 12.613 -1.480 -11.445 1.00 0.00 N ATOM 177 CA ALA A 13 13.087 -2.016 -10.151 1.00 0.00 C ATOM 178 C ALA A 13 13.812 -0.928 -9.340 1.00 0.00 C ATOM 179 O ALA A 13 13.719 -0.872 -8.112 1.00 0.00 O ATOM 180 CB ALA A 13 14.053 -3.189 -10.410 1.00 0.00 C ATOM 0 H ALA A 13 12.902 -2.018 -12.262 1.00 0.00 H new ATOM 0 HA ALA A 13 12.225 -2.358 -9.579 1.00 0.00 H new ATOM 0 HB1 ALA A 13 14.405 -3.587 -9.458 1.00 0.00 H new ATOM 0 HB2 ALA A 13 13.534 -3.973 -10.962 1.00 0.00 H new ATOM 0 HB3 ALA A 13 14.904 -2.837 -10.993 1.00 0.00 H new ATOM 186 N LYS A 14 14.515 -0.031 -10.036 1.00 0.00 N ATOM 187 CA LYS A 14 15.176 1.120 -9.400 1.00 0.00 C ATOM 188 C LYS A 14 14.116 2.108 -8.892 1.00 0.00 C ATOM 189 O LYS A 14 14.182 2.575 -7.760 1.00 0.00 O ATOM 190 CB LYS A 14 16.098 1.810 -10.430 1.00 0.00 C ATOM 191 CG LYS A 14 17.173 0.853 -10.996 1.00 0.00 C ATOM 192 CD LYS A 14 17.905 1.434 -12.221 1.00 0.00 C ATOM 193 CE LYS A 14 18.754 2.682 -11.902 1.00 0.00 C ATOM 194 NZ LYS A 14 19.188 3.281 -13.172 1.00 0.00 N ATOM 0 H LYS A 14 14.644 -0.077 -11.047 1.00 0.00 H new ATOM 0 HA LYS A 14 15.774 0.781 -8.554 1.00 0.00 H new ATOM 0 HB2 LYS A 14 15.494 2.199 -11.250 1.00 0.00 H new ATOM 0 HB3 LYS A 14 16.587 2.664 -9.961 1.00 0.00 H new ATOM 0 HG2 LYS A 14 17.901 0.630 -10.216 1.00 0.00 H new ATOM 0 HG3 LYS A 14 16.703 -0.091 -11.273 1.00 0.00 H new ATOM 0 HD2 LYS A 14 18.551 0.665 -12.646 1.00 0.00 H new ATOM 0 HD3 LYS A 14 17.170 1.691 -12.984 1.00 0.00 H new ATOM 0 HE2 LYS A 14 18.172 3.399 -11.323 1.00 0.00 H new ATOM 0 HE3 LYS A 14 19.618 2.409 -11.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 19.763 4.126 -12.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 19.755 2.591 -13.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 18.354 3.551 -13.732 1.00 0.00 H new ATOM 208 N LYS A 15 13.109 2.401 -9.723 1.00 0.00 N ATOM 209 CA LYS A 15 12.000 3.300 -9.337 1.00 0.00 C ATOM 210 C LYS A 15 11.256 2.811 -8.082 1.00 0.00 C ATOM 211 O LYS A 15 10.952 3.599 -7.186 1.00 0.00 O ATOM 212 CB LYS A 15 10.976 3.398 -10.491 1.00 0.00 C ATOM 213 CG LYS A 15 11.511 4.070 -11.772 1.00 0.00 C ATOM 214 CD LYS A 15 10.438 4.076 -12.882 1.00 0.00 C ATOM 215 CE LYS A 15 10.773 5.008 -14.066 1.00 0.00 C ATOM 216 NZ LYS A 15 10.807 6.404 -13.603 1.00 0.00 N ATOM 0 H LYS A 15 13.034 2.031 -10.670 1.00 0.00 H new ATOM 0 HA LYS A 15 12.446 4.271 -9.121 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.633 2.394 -10.740 1.00 0.00 H new ATOM 0 HB3 LYS A 15 10.107 3.955 -10.141 1.00 0.00 H new ATOM 0 HG2 LYS A 15 11.816 5.093 -11.550 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.398 3.541 -12.121 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.310 3.060 -13.256 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.484 4.380 -12.451 1.00 0.00 H new ATOM 0 HE2 LYS A 15 11.736 4.734 -14.496 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.028 4.894 -14.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.710 7.043 -14.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.024 6.569 -12.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 11.712 6.589 -13.124 1.00 0.00 H new ATOM 230 N CYS A 16 10.941 1.516 -8.006 1.00 0.00 N ATOM 231 CA CYS A 16 10.338 0.935 -6.792 1.00 0.00 C ATOM 232 C CYS A 16 11.250 1.109 -5.569 1.00 0.00 C ATOM 233 O CYS A 16 10.778 1.413 -4.471 1.00 0.00 O ATOM 234 CB CYS A 16 10.050 -0.563 -7.021 1.00 0.00 C ATOM 235 SG CYS A 16 9.305 -1.320 -5.554 1.00 0.00 S ATOM 0 H CYS A 16 11.090 0.849 -8.763 1.00 0.00 H new ATOM 0 HA CYS A 16 9.406 1.464 -6.592 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.381 -0.681 -7.873 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.977 -1.080 -7.269 1.00 0.00 H new ATOM 240 N ARG A 17 12.563 0.934 -5.746 1.00 0.00 N ATOM 241 CA ARG A 17 13.514 1.230 -4.658 1.00 0.00 C ATOM 242 C ARG A 17 13.384 2.684 -4.182 1.00 0.00 C ATOM 243 O ARG A 17 13.176 2.933 -2.993 1.00 0.00 O ATOM 244 CB ARG A 17 14.961 0.962 -5.153 1.00 0.00 C ATOM 245 CG ARG A 17 15.586 -0.296 -4.516 1.00 0.00 C ATOM 246 CD ARG A 17 14.793 -1.574 -4.862 1.00 0.00 C ATOM 247 NE ARG A 17 15.077 -2.631 -3.876 1.00 0.00 N ATOM 248 CZ ARG A 17 16.201 -3.347 -3.876 1.00 0.00 C ATOM 249 NH1 ARG A 17 17.168 -3.133 -4.766 1.00 0.00 N ATOM 250 NH2 ARG A 17 16.350 -4.295 -2.956 1.00 0.00 N ATOM 0 H ARG A 17 12.989 0.597 -6.609 1.00 0.00 H new ATOM 0 HA ARG A 17 13.285 0.581 -3.813 1.00 0.00 H new ATOM 0 HB2 ARG A 17 14.955 0.850 -6.237 1.00 0.00 H new ATOM 0 HB3 ARG A 17 15.584 1.827 -4.926 1.00 0.00 H new ATOM 0 HG2 ARG A 17 16.615 -0.403 -4.860 1.00 0.00 H new ATOM 0 HG3 ARG A 17 15.623 -0.174 -3.433 1.00 0.00 H new ATOM 0 HD2 ARG A 17 13.725 -1.356 -4.875 1.00 0.00 H new ATOM 0 HD3 ARG A 17 15.060 -1.917 -5.861 1.00 0.00 H new ATOM 0 HE ARG A 17 14.379 -2.824 -3.158 1.00 0.00 H new ATOM 0 HH11 ARG A 17 17.059 -2.405 -5.472 1.00 0.00 H new ATOM 0 HH12 ARG A 17 18.018 -3.697 -4.742 1.00 0.00 H new ATOM 0 HH21 ARG A 17 15.613 -4.461 -2.271 1.00 0.00 H new ATOM 0 HH22 ARG A 17 17.201 -4.856 -2.935 1.00 0.00 H new ATOM 264 N ASP A 18 13.460 3.643 -5.107 1.00 0.00 N ATOM 265 CA ASP A 18 13.380 5.080 -4.780 1.00 0.00 C ATOM 266 C ASP A 18 12.058 5.481 -4.117 1.00 0.00 C ATOM 267 O ASP A 18 12.034 6.379 -3.277 1.00 0.00 O ATOM 268 CB ASP A 18 13.570 5.920 -6.066 1.00 0.00 C ATOM 269 CG ASP A 18 14.965 5.695 -6.666 1.00 0.00 C ATOM 270 OD1 ASP A 18 15.955 5.906 -5.966 1.00 0.00 O ATOM 271 OD2 ASP A 18 15.048 5.325 -7.837 1.00 0.00 O ATOM 0 H ASP A 18 13.578 3.453 -6.102 1.00 0.00 H new ATOM 0 HA ASP A 18 14.175 5.276 -4.061 1.00 0.00 H new ATOM 0 HB2 ASP A 18 12.808 5.651 -6.797 1.00 0.00 H new ATOM 0 HB3 ASP A 18 13.434 6.977 -5.838 1.00 0.00 H new ATOM 276 N CYS A 19 10.941 4.854 -4.495 1.00 0.00 N ATOM 277 CA CYS A 19 9.637 5.125 -3.853 1.00 0.00 C ATOM 278 C CYS A 19 9.726 4.909 -2.335 1.00 0.00 C ATOM 279 O CYS A 19 9.234 5.718 -1.549 1.00 0.00 O ATOM 280 CB CYS A 19 8.558 4.204 -4.477 1.00 0.00 C ATOM 281 SG CYS A 19 6.858 4.638 -4.002 1.00 0.00 S ATOM 0 H CYS A 19 10.906 4.157 -5.239 1.00 0.00 H new ATOM 0 HA CYS A 19 9.361 6.165 -4.025 1.00 0.00 H new ATOM 0 HB2 CYS A 19 8.643 4.244 -5.563 1.00 0.00 H new ATOM 0 HB3 CYS A 19 8.757 3.174 -4.180 1.00 0.00 H new ATOM 286 N CYS A 20 10.367 3.816 -1.910 1.00 0.00 N ATOM 287 CA CYS A 20 10.599 3.553 -0.472 1.00 0.00 C ATOM 288 C CYS A 20 11.769 4.365 0.109 1.00 0.00 C ATOM 289 O CYS A 20 12.381 3.970 1.103 1.00 0.00 O ATOM 290 CB CYS A 20 10.970 2.067 -0.358 1.00 0.00 C ATOM 291 SG CYS A 20 11.041 1.419 1.330 1.00 0.00 S ATOM 0 H CYS A 20 10.736 3.097 -2.532 1.00 0.00 H new ATOM 0 HA CYS A 20 9.701 3.831 0.080 1.00 0.00 H new ATOM 0 HB2 CYS A 20 10.244 1.483 -0.924 1.00 0.00 H new ATOM 0 HB3 CYS A 20 11.940 1.914 -0.830 1.00 0.00 H new ATOM 296 N GLY A 21 12.136 5.486 -0.508 1.00 0.00 N ATOM 297 CA GLY A 21 13.238 6.311 0.009 1.00 0.00 C ATOM 298 C GLY A 21 14.565 5.584 -0.209 1.00 0.00 C ATOM 299 O GLY A 21 15.430 5.563 0.666 1.00 0.00 O ATOM 0 H GLY A 21 11.697 5.845 -1.356 1.00 0.00 H new ATOM 0 HA2 GLY A 21 13.252 7.276 -0.497 1.00 0.00 H new ATOM 0 HA3 GLY A 21 13.090 6.510 1.070 1.00 0.00 H new ATOM 303 N GLY A 22 14.723 4.964 -1.382 1.00 0.00 N ATOM 304 CA GLY A 22 15.951 4.212 -1.695 1.00 0.00 C ATOM 305 C GLY A 22 15.782 2.689 -1.660 1.00 0.00 C ATOM 306 O GLY A 22 16.285 2.004 -2.550 1.00 0.00 O ATOM 0 H GLY A 22 14.026 4.965 -2.127 1.00 0.00 H new ATOM 0 HA2 GLY A 22 16.300 4.505 -2.685 1.00 0.00 H new ATOM 0 HA3 GLY A 22 16.728 4.496 -0.986 1.00 0.00 H new ATOM 310 N ASN A 23 15.091 2.123 -0.658 1.00 0.00 N ATOM 311 CA ASN A 23 15.237 0.673 -0.381 1.00 0.00 C ATOM 312 C ASN A 23 13.923 -0.131 -0.361 1.00 0.00 C ATOM 313 O ASN A 23 13.690 -0.955 0.527 1.00 0.00 O ATOM 314 CB ASN A 23 16.023 0.477 0.943 1.00 0.00 C ATOM 315 CG ASN A 23 15.270 0.977 2.192 1.00 0.00 C ATOM 316 OD1 ASN A 23 15.668 0.678 3.315 1.00 0.00 O ATOM 317 ND2 ASN A 23 14.188 1.743 2.067 1.00 0.00 N ATOM 0 H ASN A 23 14.447 2.620 -0.043 1.00 0.00 H new ATOM 0 HA ASN A 23 15.790 0.263 -1.226 1.00 0.00 H new ATOM 0 HB2 ASN A 23 16.250 -0.582 1.067 1.00 0.00 H new ATOM 0 HB3 ASN A 23 16.976 1.001 0.870 1.00 0.00 H new ATOM 0 HD21 ASN A 23 13.699 2.075 2.898 1.00 0.00 H new ATOM 0 HD22 ASN A 23 13.848 1.998 1.140 1.00 0.00 H new ATOM 324 N GLY A 24 13.052 0.065 -1.353 1.00 0.00 N ATOM 325 CA GLY A 24 11.795 -0.709 -1.422 1.00 0.00 C ATOM 326 C GLY A 24 11.993 -2.199 -1.733 1.00 0.00 C ATOM 327 O GLY A 24 13.099 -2.744 -1.694 1.00 0.00 O ATOM 0 H GLY A 24 13.182 0.737 -2.109 1.00 0.00 H new ATOM 0 HA2 GLY A 24 11.270 -0.614 -0.472 1.00 0.00 H new ATOM 0 HA3 GLY A 24 11.153 -0.271 -2.186 1.00 0.00 H new ATOM 331 N LYS A 25 10.877 -2.886 -1.968 1.00 0.00 N ATOM 332 CA LYS A 25 10.872 -4.288 -2.413 1.00 0.00 C ATOM 333 C LYS A 25 9.662 -4.516 -3.325 1.00 0.00 C ATOM 334 O LYS A 25 8.521 -4.240 -2.953 1.00 0.00 O ATOM 335 CB LYS A 25 10.777 -5.232 -1.190 1.00 0.00 C ATOM 336 CG LYS A 25 11.877 -4.968 -0.143 1.00 0.00 C ATOM 337 CD LYS A 25 11.882 -5.968 1.030 1.00 0.00 C ATOM 338 CE LYS A 25 12.790 -5.491 2.185 1.00 0.00 C ATOM 339 NZ LYS A 25 14.116 -5.121 1.666 1.00 0.00 N ATOM 0 H LYS A 25 9.944 -2.489 -1.856 1.00 0.00 H new ATOM 0 HA LYS A 25 11.794 -4.500 -2.954 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.800 -5.114 -0.721 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.845 -6.266 -1.529 1.00 0.00 H new ATOM 0 HG2 LYS A 25 12.848 -4.999 -0.637 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.752 -3.960 0.253 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.865 -6.102 1.398 1.00 0.00 H new ATOM 0 HD3 LYS A 25 12.224 -6.941 0.677 1.00 0.00 H new ATOM 0 HE2 LYS A 25 12.336 -4.636 2.686 1.00 0.00 H new ATOM 0 HE3 LYS A 25 12.890 -6.281 2.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 14.797 -5.081 2.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 14.428 -5.831 0.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 14.062 -4.189 1.207 1.00 0.00 H new ATOM 353 N CYS A 26 9.896 -5.010 -4.543 1.00 0.00 N ATOM 354 CA CYS A 26 8.781 -5.326 -5.452 1.00 0.00 C ATOM 355 C CYS A 26 8.250 -6.735 -5.177 1.00 0.00 C ATOM 356 O CYS A 26 8.992 -7.718 -5.157 1.00 0.00 O ATOM 357 CB CYS A 26 9.219 -5.212 -6.927 1.00 0.00 C ATOM 358 SG CYS A 26 7.945 -5.875 -8.035 1.00 0.00 S ATOM 0 H CYS A 26 10.825 -5.198 -4.921 1.00 0.00 H new ATOM 0 HA CYS A 26 7.986 -4.602 -5.270 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.413 -4.168 -7.173 1.00 0.00 H new ATOM 0 HB3 CYS A 26 10.153 -5.753 -7.076 1.00 0.00 H new ATOM 363 N PHE A 27 6.937 -6.822 -4.979 1.00 0.00 N ATOM 364 CA PHE A 27 6.247 -8.089 -4.705 1.00 0.00 C ATOM 365 C PHE A 27 5.173 -8.301 -5.776 1.00 0.00 C ATOM 366 O PHE A 27 3.973 -8.120 -5.566 1.00 0.00 O ATOM 367 CB PHE A 27 5.670 -8.082 -3.272 1.00 0.00 C ATOM 368 CG PHE A 27 6.731 -8.002 -2.249 1.00 0.00 C ATOM 369 CD1 PHE A 27 7.715 -8.994 -2.192 1.00 0.00 C ATOM 370 CD2 PHE A 27 6.807 -6.902 -1.389 1.00 0.00 C ATOM 371 CE1 PHE A 27 8.777 -8.878 -1.293 1.00 0.00 C ATOM 372 CE2 PHE A 27 7.868 -6.786 -0.492 1.00 0.00 C ATOM 373 CZ PHE A 27 8.855 -7.773 -0.445 1.00 0.00 C ATOM 0 H PHE A 27 6.315 -6.014 -5.003 1.00 0.00 H new ATOM 0 HA PHE A 27 6.942 -8.927 -4.753 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.992 -7.236 -3.158 1.00 0.00 H new ATOM 0 HB3 PHE A 27 5.081 -8.986 -3.114 1.00 0.00 H new ATOM 0 HD1 PHE A 27 7.653 -9.852 -2.845 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.042 -6.140 -1.420 1.00 0.00 H new ATOM 0 HE1 PHE A 27 9.538 -9.643 -1.254 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.927 -5.932 0.167 1.00 0.00 H new ATOM 0 HZ PHE A 27 9.678 -7.681 0.248 1.00 0.00 H new ATOM 383 N GLY A 28 5.646 -8.641 -6.974 1.00 0.00 N ATOM 384 CA GLY A 28 4.766 -8.908 -8.122 1.00 0.00 C ATOM 385 C GLY A 28 4.100 -7.635 -8.645 1.00 0.00 C ATOM 386 O GLY A 28 4.790 -6.689 -9.024 1.00 0.00 O ATOM 0 H GLY A 28 6.640 -8.740 -7.180 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.345 -9.369 -8.922 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.998 -9.625 -7.831 1.00 0.00 H new ATOM 390 N PRO A 29 2.766 -7.571 -8.681 1.00 0.00 N ATOM 391 CA PRO A 29 2.036 -6.416 -9.223 1.00 0.00 C ATOM 392 C PRO A 29 2.201 -5.148 -8.375 1.00 0.00 C ATOM 393 O PRO A 29 1.862 -4.055 -8.825 1.00 0.00 O ATOM 394 CB PRO A 29 0.573 -6.893 -9.230 1.00 0.00 C ATOM 395 CG PRO A 29 0.512 -7.858 -8.057 1.00 0.00 C ATOM 396 CD PRO A 29 1.852 -8.599 -8.153 1.00 0.00 C ATOM 0 HA PRO A 29 2.408 -6.127 -10.206 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -0.121 -6.062 -9.103 1.00 0.00 H new ATOM 0 HB3 PRO A 29 0.315 -7.384 -10.168 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.408 -7.333 -7.107 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -0.334 -8.541 -8.139 1.00 0.00 H new ATOM 0 HD2 PRO A 29 2.179 -8.968 -7.181 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.789 -9.461 -8.817 1.00 0.00 H new ATOM 404 N GLN A 30 2.694 -5.278 -7.137 1.00 0.00 N ATOM 405 CA GLN A 30 2.814 -4.105 -6.245 1.00 0.00 C ATOM 406 C GLN A 30 4.265 -3.762 -5.899 1.00 0.00 C ATOM 407 O GLN A 30 5.108 -4.641 -5.725 1.00 0.00 O ATOM 408 CB GLN A 30 2.045 -4.367 -4.935 1.00 0.00 C ATOM 409 CG GLN A 30 0.524 -4.512 -5.139 1.00 0.00 C ATOM 410 CD GLN A 30 -0.158 -4.650 -3.774 1.00 0.00 C ATOM 411 OE1 GLN A 30 -0.175 -3.723 -2.964 1.00 0.00 O ATOM 412 NE2 GLN A 30 -0.722 -5.816 -3.481 1.00 0.00 N ATOM 0 H GLN A 30 3.011 -6.159 -6.732 1.00 0.00 H new ATOM 0 HA GLN A 30 2.392 -3.258 -6.786 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.430 -5.275 -4.471 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.235 -3.549 -4.240 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.132 -3.644 -5.668 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.310 -5.385 -5.756 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.702 -6.577 -4.160 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.175 -5.950 -2.577 1.00 0.00 H new ATOM 421 N CYS A 31 4.572 -2.470 -5.803 1.00 0.00 N ATOM 422 CA CYS A 31 5.827 -1.995 -5.198 1.00 0.00 C ATOM 423 C CYS A 31 5.552 -1.588 -3.749 1.00 0.00 C ATOM 424 O CYS A 31 4.757 -0.682 -3.494 1.00 0.00 O ATOM 425 CB CYS A 31 6.351 -0.767 -5.972 1.00 0.00 C ATOM 426 SG CYS A 31 7.793 -0.044 -5.152 1.00 0.00 S ATOM 0 H CYS A 31 3.965 -1.722 -6.139 1.00 0.00 H new ATOM 0 HA CYS A 31 6.572 -2.790 -5.235 1.00 0.00 H new ATOM 0 HB2 CYS A 31 6.616 -1.060 -6.988 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.562 -0.020 -6.051 1.00 0.00 H new ATOM 431 N LEU A 32 6.201 -2.234 -2.780 1.00 0.00 N ATOM 432 CA LEU A 32 5.951 -1.928 -1.362 1.00 0.00 C ATOM 433 C LEU A 32 7.219 -1.372 -0.716 1.00 0.00 C ATOM 434 O LEU A 32 8.333 -1.733 -1.089 1.00 0.00 O ATOM 435 CB LEU A 32 5.563 -3.226 -0.613 1.00 0.00 C ATOM 436 CG LEU A 32 4.200 -3.860 -0.995 1.00 0.00 C ATOM 437 CD1 LEU A 32 3.036 -2.876 -0.768 1.00 0.00 C ATOM 438 CD2 LEU A 32 4.147 -4.422 -2.433 1.00 0.00 C ATOM 0 H LEU A 32 6.895 -2.963 -2.942 1.00 0.00 H new ATOM 0 HA LEU A 32 5.146 -1.195 -1.301 1.00 0.00 H new ATOM 0 HB2 LEU A 32 6.344 -3.966 -0.785 1.00 0.00 H new ATOM 0 HB3 LEU A 32 5.554 -3.014 0.456 1.00 0.00 H new ATOM 0 HG LEU A 32 4.089 -4.712 -0.325 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.096 -3.354 -1.046 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.001 -2.590 0.283 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.186 -1.987 -1.381 1.00 0.00 H new ATOM 0 HD21 LEU A 32 3.161 -4.847 -2.621 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.338 -3.619 -3.145 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.905 -5.197 -2.549 1.00 0.00 H new ATOM 450 N CYS A 33 7.069 -0.466 0.248 1.00 0.00 N ATOM 451 CA CYS A 33 8.221 -0.021 1.054 1.00 0.00 C ATOM 452 C CYS A 33 8.340 -0.880 2.323 1.00 0.00 C ATOM 453 O CYS A 33 7.379 -1.538 2.729 1.00 0.00 O ATOM 454 CB CYS A 33 8.017 1.463 1.417 1.00 0.00 C ATOM 455 SG CYS A 33 9.432 2.199 2.270 1.00 0.00 S ATOM 0 H CYS A 33 6.181 -0.028 0.493 1.00 0.00 H new ATOM 0 HA CYS A 33 9.144 -0.134 0.486 1.00 0.00 H new ATOM 0 HB2 CYS A 33 7.818 2.028 0.506 1.00 0.00 H new ATOM 0 HB3 CYS A 33 7.134 1.556 2.049 1.00 0.00 H new ATOM 460 N ASN A 34 9.508 -0.868 2.976 1.00 0.00 N ATOM 461 CA ASN A 34 9.709 -1.645 4.217 1.00 0.00 C ATOM 462 C ASN A 34 9.282 -0.842 5.460 1.00 0.00 C ATOM 463 O ASN A 34 10.002 -0.717 6.451 1.00 0.00 O ATOM 464 CB ASN A 34 11.174 -2.146 4.328 1.00 0.00 C ATOM 465 CG ASN A 34 12.202 -1.012 4.168 1.00 0.00 C ATOM 466 OD1 ASN A 34 12.103 0.062 4.756 1.00 0.00 O ATOM 467 ND2 ASN A 34 13.237 -1.239 3.368 1.00 0.00 N ATOM 0 H ASN A 34 10.324 -0.336 2.674 1.00 0.00 H new ATOM 0 HA ASN A 34 9.066 -2.524 4.170 1.00 0.00 H new ATOM 0 HB2 ASN A 34 11.317 -2.627 5.296 1.00 0.00 H new ATOM 0 HB3 ASN A 34 11.353 -2.904 3.566 1.00 0.00 H new ATOM 0 HD21 ASN A 34 13.951 -0.521 3.241 1.00 0.00 H new ATOM 0 HD22 ASN A 34 13.318 -2.131 2.880 1.00 0.00 H new ATOM 474 N ARG A 35 8.060 -0.318 5.401 1.00 0.00 N ATOM 475 CA ARG A 35 7.509 0.550 6.458 1.00 0.00 C ATOM 476 C ARG A 35 7.145 -0.333 7.673 1.00 0.00 C ATOM 477 O ARG A 35 6.212 -1.134 7.681 1.00 0.00 O ATOM 478 CB ARG A 35 6.287 1.296 5.857 1.00 0.00 C ATOM 479 CG ARG A 35 5.814 2.568 6.609 1.00 0.00 C ATOM 480 CD ARG A 35 5.404 2.349 8.080 1.00 0.00 C ATOM 481 NE ARG A 35 4.543 1.158 8.176 1.00 0.00 N ATOM 482 CZ ARG A 35 3.215 1.213 8.048 1.00 0.00 C ATOM 483 NH1 ARG A 35 2.592 2.364 7.793 1.00 0.00 N ATOM 484 NH2 ARG A 35 2.508 0.095 8.176 1.00 0.00 N ATOM 0 H ARG A 35 7.419 -0.478 4.624 1.00 0.00 H new ATOM 0 HA ARG A 35 8.222 1.297 6.807 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.529 1.576 4.832 1.00 0.00 H new ATOM 0 HB3 ARG A 35 5.451 0.598 5.808 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.614 3.307 6.578 1.00 0.00 H new ATOM 0 HG3 ARG A 35 4.966 2.994 6.072 1.00 0.00 H new ATOM 0 HD2 ARG A 35 6.291 2.221 8.701 1.00 0.00 H new ATOM 0 HD3 ARG A 35 4.875 3.225 8.456 1.00 0.00 H new ATOM 0 HE ARG A 35 4.980 0.252 8.348 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.131 3.224 7.692 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.577 2.384 7.699 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.981 -0.788 8.369 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.493 0.120 8.081 1.00 0.00 H new HETATM 498 N NH2 A 36 7.966 -0.220 8.713 1.00 0.00 N TER 501 NH2 A 36