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 Single : A 1 MET CE :methyl -131:sc= -1.4 (180deg=-2.27) USER MOD Single : A 1 MET N :NH3+ 177:sc= 0.394 (180deg=0.34) USER MOD Single : A 3 MET CE :methyl -104:sc= -0.756 (180deg=-3.11!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00164 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.00347 USER MOD Single : A 11 ASN : amide:sc= -1.18 K(o=-1.2,f=-1.9!) USER MOD Single : A 12 MET CE :methyl 157:sc= -6.78! (180deg=-8.34!) USER MOD Single : A 14 LYS NZ :NH3+ 171:sc=-0.00222 (180deg=-0.112) USER MOD Single : A 15 LYS NZ :NH3+ -165:sc= -0.0184 (180deg=-0.251) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 25 LYS NZ :NH3+ -145:sc= -1.94 (180deg=-3.38!) USER MOD Single : A 30 GLN : amide:sc= -1.53 K(o=-1.5,f=0) USER MOD Single : A 34 ASN : amide:sc= -2.05! K(o=-2.1!,f=-0.83) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.650 1.131 -0.356 1.00 0.00 N ATOM 2 CA MET A 1 1.831 0.774 -1.158 1.00 0.00 C ATOM 3 C MET A 1 2.561 2.026 -1.667 1.00 0.00 C ATOM 4 O MET A 1 2.035 3.137 -1.608 1.00 0.00 O ATOM 5 CB MET A 1 1.423 -0.153 -2.334 1.00 0.00 C ATOM 6 CG MET A 1 0.010 0.099 -2.920 1.00 0.00 C ATOM 7 SD MET A 1 -0.311 1.826 -3.368 1.00 0.00 S ATOM 8 CE MET A 1 0.906 2.043 -4.686 1.00 0.00 C ATOM 0 H1 MET A 1 0.150 0.265 -0.070 1.00 0.00 H new ATOM 0 H2 MET A 1 0.951 1.654 0.491 1.00 0.00 H new ATOM 0 H3 MET A 1 0.013 1.727 -0.922 1.00 0.00 H new ATOM 0 HA MET A 1 2.526 0.232 -0.517 1.00 0.00 H new ATOM 0 HB2 MET A 1 2.155 -0.040 -3.134 1.00 0.00 H new ATOM 0 HB3 MET A 1 1.478 -1.187 -1.995 1.00 0.00 H new ATOM 0 HG2 MET A 1 -0.121 -0.524 -3.804 1.00 0.00 H new ATOM 0 HG3 MET A 1 -0.735 -0.220 -2.192 1.00 0.00 H new ATOM 0 HE1 MET A 1 1.473 2.957 -4.511 1.00 0.00 H new ATOM 0 HE2 MET A 1 1.586 1.191 -4.697 1.00 0.00 H new ATOM 0 HE3 MET A 1 0.394 2.112 -5.646 1.00 0.00 H new ATOM 20 N CYS A 2 3.784 1.850 -2.174 1.00 0.00 N ATOM 21 CA CYS A 2 4.612 2.981 -2.650 1.00 0.00 C ATOM 22 C CYS A 2 4.269 3.283 -4.115 1.00 0.00 C ATOM 23 O CYS A 2 4.118 4.434 -4.526 1.00 0.00 O ATOM 24 CB CYS A 2 6.113 2.636 -2.494 1.00 0.00 C ATOM 25 SG CYS A 2 7.128 4.118 -2.234 1.00 0.00 S ATOM 0 H CYS A 2 4.230 0.938 -2.269 1.00 0.00 H new ATOM 0 HA CYS A 2 4.402 3.868 -2.052 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.243 1.955 -1.653 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.459 2.111 -3.385 1.00 0.00 H new ATOM 30 N MET A 3 4.125 2.216 -4.901 1.00 0.00 N ATOM 31 CA MET A 3 3.708 2.291 -6.316 1.00 0.00 C ATOM 32 C MET A 3 3.288 0.888 -6.797 1.00 0.00 C ATOM 33 O MET A 3 3.203 -0.038 -5.990 1.00 0.00 O ATOM 34 CB MET A 3 4.869 2.842 -7.192 1.00 0.00 C ATOM 35 CG MET A 3 6.173 2.021 -7.146 1.00 0.00 C ATOM 36 SD MET A 3 7.298 2.453 -8.500 1.00 0.00 S ATOM 37 CE MET A 3 7.460 4.237 -8.252 1.00 0.00 C ATOM 0 H MET A 3 4.294 1.263 -4.578 1.00 0.00 H new ATOM 0 HA MET A 3 2.861 2.971 -6.409 1.00 0.00 H new ATOM 0 HB2 MET A 3 4.529 2.896 -8.226 1.00 0.00 H new ATOM 0 HB3 MET A 3 5.089 3.862 -6.876 1.00 0.00 H new ATOM 0 HG2 MET A 3 6.673 2.189 -6.192 1.00 0.00 H new ATOM 0 HG3 MET A 3 5.934 0.959 -7.198 1.00 0.00 H new ATOM 0 HE1 MET A 3 6.864 4.764 -8.997 1.00 0.00 H new ATOM 0 HE2 MET A 3 7.107 4.499 -7.254 1.00 0.00 H new ATOM 0 HE3 MET A 3 8.506 4.525 -8.354 1.00 0.00 H new ATOM 47 N PRO A 4 2.930 0.681 -8.070 1.00 0.00 N ATOM 48 CA PRO A 4 2.912 -0.676 -8.644 1.00 0.00 C ATOM 49 C PRO A 4 4.323 -1.158 -9.013 1.00 0.00 C ATOM 50 O PRO A 4 5.259 -0.366 -9.137 1.00 0.00 O ATOM 51 CB PRO A 4 2.046 -0.506 -9.904 1.00 0.00 C ATOM 52 CG PRO A 4 2.323 0.933 -10.325 1.00 0.00 C ATOM 53 CD PRO A 4 2.349 1.679 -8.984 1.00 0.00 C ATOM 0 HA PRO A 4 2.529 -1.422 -7.948 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.326 -1.215 -10.684 1.00 0.00 H new ATOM 0 HB3 PRO A 4 0.989 -0.667 -9.691 1.00 0.00 H new ATOM 0 HG2 PRO A 4 3.270 1.024 -10.857 1.00 0.00 H new ATOM 0 HG3 PRO A 4 1.547 1.317 -10.987 1.00 0.00 H new ATOM 0 HD2 PRO A 4 2.956 2.583 -9.035 1.00 0.00 H new ATOM 0 HD3 PRO A 4 1.350 1.983 -8.670 1.00 0.00 H new ATOM 61 N CYS A 5 4.483 -2.467 -9.199 1.00 0.00 N ATOM 62 CA CYS A 5 5.756 -3.035 -9.678 1.00 0.00 C ATOM 63 C CYS A 5 5.536 -3.753 -11.011 1.00 0.00 C ATOM 64 O CYS A 5 4.666 -4.615 -11.149 1.00 0.00 O ATOM 65 CB CYS A 5 6.357 -4.028 -8.657 1.00 0.00 C ATOM 66 SG CYS A 5 7.914 -4.686 -9.314 1.00 0.00 S ATOM 0 H CYS A 5 3.753 -3.158 -9.028 1.00 0.00 H new ATOM 0 HA CYS A 5 6.458 -2.211 -9.808 1.00 0.00 H new ATOM 0 HB2 CYS A 5 6.532 -3.528 -7.705 1.00 0.00 H new ATOM 0 HB3 CYS A 5 5.656 -4.841 -8.466 1.00 0.00 H new ATOM 71 N PHE A 6 6.345 -3.386 -12.004 1.00 0.00 N ATOM 72 CA PHE A 6 6.309 -4.015 -13.333 1.00 0.00 C ATOM 73 C PHE A 6 7.728 -4.415 -13.738 1.00 0.00 C ATOM 74 O PHE A 6 8.506 -3.595 -14.231 1.00 0.00 O ATOM 75 CB PHE A 6 5.706 -3.037 -14.369 1.00 0.00 C ATOM 76 CG PHE A 6 4.318 -2.657 -14.056 1.00 0.00 C ATOM 77 CD1 PHE A 6 3.317 -3.632 -14.018 1.00 0.00 C ATOM 78 CD2 PHE A 6 4.007 -1.327 -13.754 1.00 0.00 C ATOM 79 CE1 PHE A 6 2.009 -3.280 -13.678 1.00 0.00 C ATOM 80 CE2 PHE A 6 2.699 -0.975 -13.414 1.00 0.00 C ATOM 81 CZ PHE A 6 1.700 -1.952 -13.377 1.00 0.00 C ATOM 0 H PHE A 6 7.043 -2.648 -11.915 1.00 0.00 H new ATOM 0 HA PHE A 6 5.681 -4.905 -13.298 1.00 0.00 H new ATOM 0 HB2 PHE A 6 6.322 -2.139 -14.415 1.00 0.00 H new ATOM 0 HB3 PHE A 6 5.738 -3.497 -15.357 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.556 -4.659 -14.252 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.779 -0.572 -13.784 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.237 -4.035 -13.648 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.459 0.052 -13.180 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.688 -1.679 -13.115 1.00 0.00 H new ATOM 91 N THR A 7 8.080 -5.675 -13.456 1.00 0.00 N ATOM 92 CA THR A 7 9.413 -6.240 -13.768 1.00 0.00 C ATOM 93 C THR A 7 9.647 -6.482 -15.276 1.00 0.00 C ATOM 94 O THR A 7 10.321 -7.424 -15.694 1.00 0.00 O ATOM 95 CB THR A 7 9.593 -7.552 -12.960 1.00 0.00 C ATOM 96 OG1 THR A 7 8.522 -8.457 -13.250 1.00 0.00 O ATOM 97 CG2 THR A 7 9.637 -7.299 -11.439 1.00 0.00 C ATOM 0 H THR A 7 7.452 -6.339 -13.004 1.00 0.00 H new ATOM 0 HA THR A 7 10.163 -5.504 -13.478 1.00 0.00 H new ATOM 0 HB THR A 7 10.548 -7.984 -13.260 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.644 -9.283 -12.737 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.764 -8.247 -10.916 1.00 0.00 H new ATOM 0 HG22 THR A 7 10.473 -6.640 -11.204 1.00 0.00 H new ATOM 0 HG23 THR A 7 8.705 -6.831 -11.121 1.00 0.00 H new ATOM 105 N THR A 8 9.089 -5.602 -16.100 1.00 0.00 N ATOM 106 CA THR A 8 9.367 -5.529 -17.541 1.00 0.00 C ATOM 107 C THR A 8 10.449 -4.468 -17.782 1.00 0.00 C ATOM 108 O THR A 8 11.345 -4.643 -18.608 1.00 0.00 O ATOM 109 CB THR A 8 8.069 -5.165 -18.299 1.00 0.00 C ATOM 110 OG1 THR A 8 7.513 -3.958 -17.762 1.00 0.00 O ATOM 111 CG2 THR A 8 7.008 -6.284 -18.215 1.00 0.00 C ATOM 0 H THR A 8 8.417 -4.903 -15.785 1.00 0.00 H new ATOM 0 HA THR A 8 9.722 -6.492 -17.907 1.00 0.00 H new ATOM 0 HB THR A 8 8.338 -5.031 -19.347 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.692 -3.732 -18.247 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.115 -5.981 -18.762 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.409 -7.199 -18.652 1.00 0.00 H new ATOM 0 HG23 THR A 8 6.750 -6.463 -17.171 1.00 0.00 H new ATOM 119 N ASP A 9 10.368 -3.355 -17.040 1.00 0.00 N ATOM 120 CA ASP A 9 11.337 -2.257 -17.181 1.00 0.00 C ATOM 121 C ASP A 9 12.491 -2.456 -16.188 1.00 0.00 C ATOM 122 O ASP A 9 12.273 -2.465 -14.975 1.00 0.00 O ATOM 123 CB ASP A 9 10.635 -0.887 -16.959 1.00 0.00 C ATOM 124 CG ASP A 9 11.621 0.302 -16.979 1.00 0.00 C ATOM 125 OD1 ASP A 9 12.622 0.247 -17.690 1.00 0.00 O ATOM 126 OD2 ASP A 9 11.362 1.295 -16.300 1.00 0.00 O ATOM 0 H ASP A 9 9.646 -3.191 -16.339 1.00 0.00 H new ATOM 0 HA ASP A 9 11.746 -2.263 -18.191 1.00 0.00 H new ATOM 0 HB2 ASP A 9 9.881 -0.741 -17.733 1.00 0.00 H new ATOM 0 HB3 ASP A 9 10.112 -0.903 -16.003 1.00 0.00 H new ATOM 131 N PRO A 10 13.734 -2.626 -16.663 1.00 0.00 N ATOM 132 CA PRO A 10 14.914 -2.786 -15.793 1.00 0.00 C ATOM 133 C PRO A 10 15.200 -1.550 -14.931 1.00 0.00 C ATOM 134 O PRO A 10 16.068 -1.564 -14.059 1.00 0.00 O ATOM 135 CB PRO A 10 16.062 -3.050 -16.785 1.00 0.00 C ATOM 136 CG PRO A 10 15.605 -2.339 -18.052 1.00 0.00 C ATOM 137 CD PRO A 10 14.105 -2.649 -18.088 1.00 0.00 C ATOM 0 HA PRO A 10 14.772 -3.587 -15.068 1.00 0.00 H new ATOM 0 HB2 PRO A 10 17.008 -2.651 -16.420 1.00 0.00 H new ATOM 0 HB3 PRO A 10 16.210 -4.117 -16.954 1.00 0.00 H new ATOM 0 HG2 PRO A 10 15.796 -1.267 -18.006 1.00 0.00 H new ATOM 0 HG3 PRO A 10 16.118 -2.717 -18.936 1.00 0.00 H new ATOM 0 HD2 PRO A 10 13.552 -1.906 -18.662 1.00 0.00 H new ATOM 0 HD3 PRO A 10 13.903 -3.619 -18.543 1.00 0.00 H new ATOM 145 N ASN A 11 14.443 -0.476 -15.154 1.00 0.00 N ATOM 146 CA ASN A 11 14.569 0.764 -14.380 1.00 0.00 C ATOM 147 C ASN A 11 13.330 0.973 -13.495 1.00 0.00 C ATOM 148 O ASN A 11 13.374 1.760 -12.552 1.00 0.00 O ATOM 149 CB ASN A 11 14.765 1.907 -15.399 1.00 0.00 C ATOM 150 CG ASN A 11 14.405 3.268 -14.809 1.00 0.00 C ATOM 151 OD1 ASN A 11 15.179 3.911 -14.102 1.00 0.00 O ATOM 152 ND2 ASN A 11 13.173 3.691 -15.064 1.00 0.00 N ATOM 0 H ASN A 11 13.724 -0.439 -15.876 1.00 0.00 H new ATOM 0 HA ASN A 11 15.420 0.729 -13.700 1.00 0.00 H new ATOM 0 HB2 ASN A 11 15.802 1.920 -15.734 1.00 0.00 H new ATOM 0 HB3 ASN A 11 14.149 1.719 -16.278 1.00 0.00 H new ATOM 0 HD21 ASN A 11 12.845 4.572 -14.670 1.00 0.00 H new ATOM 0 HD22 ASN A 11 12.555 3.135 -15.654 1.00 0.00 H new ATOM 159 N MET A 12 12.205 0.304 -13.771 1.00 0.00 N ATOM 160 CA MET A 12 11.089 0.304 -12.805 1.00 0.00 C ATOM 161 C MET A 12 11.583 -0.261 -11.475 1.00 0.00 C ATOM 162 O MET A 12 11.214 0.223 -10.410 1.00 0.00 O ATOM 163 CB MET A 12 9.845 -0.466 -13.293 1.00 0.00 C ATOM 164 CG MET A 12 8.648 -0.364 -12.305 1.00 0.00 C ATOM 165 SD MET A 12 8.881 -1.153 -10.688 1.00 0.00 S ATOM 166 CE MET A 12 9.509 -2.776 -11.178 1.00 0.00 C ATOM 0 H MET A 12 12.040 -0.229 -14.625 1.00 0.00 H new ATOM 0 HA MET A 12 10.764 1.338 -12.686 1.00 0.00 H new ATOM 0 HB2 MET A 12 9.542 -0.078 -14.266 1.00 0.00 H new ATOM 0 HB3 MET A 12 10.105 -1.515 -13.435 1.00 0.00 H new ATOM 0 HG2 MET A 12 8.425 0.691 -12.144 1.00 0.00 H new ATOM 0 HG3 MET A 12 7.772 -0.806 -12.780 1.00 0.00 H new ATOM 0 HE1 MET A 12 10.070 -3.214 -10.352 1.00 0.00 H new ATOM 0 HE2 MET A 12 8.673 -3.427 -11.434 1.00 0.00 H new ATOM 0 HE3 MET A 12 10.163 -2.667 -12.043 1.00 0.00 H new ATOM 176 N ALA A 13 12.433 -1.290 -11.522 1.00 0.00 N ATOM 177 CA ALA A 13 13.034 -1.839 -10.291 1.00 0.00 C ATOM 178 C ALA A 13 13.672 -0.700 -9.480 1.00 0.00 C ATOM 179 O ALA A 13 13.520 -0.625 -8.263 1.00 0.00 O ATOM 180 CB ALA A 13 14.117 -2.863 -10.678 1.00 0.00 C ATOM 0 H ALA A 13 12.721 -1.758 -12.382 1.00 0.00 H new ATOM 0 HA ALA A 13 12.266 -2.323 -9.688 1.00 0.00 H new ATOM 0 HB1 ALA A 13 14.568 -3.275 -9.775 1.00 0.00 H new ATOM 0 HB2 ALA A 13 13.666 -3.668 -11.258 1.00 0.00 H new ATOM 0 HB3 ALA A 13 14.885 -2.372 -11.275 1.00 0.00 H new ATOM 186 N LYS A 14 14.336 0.235 -10.161 1.00 0.00 N ATOM 187 CA LYS A 14 14.886 1.427 -9.492 1.00 0.00 C ATOM 188 C LYS A 14 13.746 2.297 -8.946 1.00 0.00 C ATOM 189 O LYS A 14 13.782 2.717 -7.796 1.00 0.00 O ATOM 190 CB LYS A 14 15.723 2.248 -10.495 1.00 0.00 C ATOM 191 CG LYS A 14 16.871 1.434 -11.130 1.00 0.00 C ATOM 192 CD LYS A 14 17.658 2.238 -12.188 1.00 0.00 C ATOM 193 CE LYS A 14 18.188 3.593 -11.664 1.00 0.00 C ATOM 194 NZ LYS A 14 18.974 3.399 -10.432 1.00 0.00 N ATOM 0 H LYS A 14 14.508 0.196 -11.166 1.00 0.00 H new ATOM 0 HA LYS A 14 15.520 1.107 -8.665 1.00 0.00 H new ATOM 0 HB2 LYS A 14 15.071 2.622 -11.284 1.00 0.00 H new ATOM 0 HB3 LYS A 14 16.139 3.118 -9.986 1.00 0.00 H new ATOM 0 HG2 LYS A 14 17.554 1.106 -10.347 1.00 0.00 H new ATOM 0 HG3 LYS A 14 16.461 0.536 -11.593 1.00 0.00 H new ATOM 0 HD2 LYS A 14 18.499 1.638 -12.537 1.00 0.00 H new ATOM 0 HD3 LYS A 14 17.015 2.417 -13.049 1.00 0.00 H new ATOM 0 HE2 LYS A 14 18.806 4.067 -12.426 1.00 0.00 H new ATOM 0 HE3 LYS A 14 17.353 4.265 -11.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 19.447 4.290 -10.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 18.341 3.111 -9.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 19.688 2.660 -10.589 1.00 0.00 H new ATOM 208 N LYS A 15 12.703 2.539 -9.742 1.00 0.00 N ATOM 209 CA LYS A 15 11.557 3.369 -9.314 1.00 0.00 C ATOM 210 C LYS A 15 10.896 2.850 -8.029 1.00 0.00 C ATOM 211 O LYS A 15 10.652 3.621 -7.104 1.00 0.00 O ATOM 212 CB LYS A 15 10.491 3.392 -10.431 1.00 0.00 C ATOM 213 CG LYS A 15 10.912 4.150 -11.705 1.00 0.00 C ATOM 214 CD LYS A 15 9.812 4.055 -12.784 1.00 0.00 C ATOM 215 CE LYS A 15 10.071 4.940 -14.022 1.00 0.00 C ATOM 216 NZ LYS A 15 10.114 6.359 -13.630 1.00 0.00 N ATOM 0 H LYS A 15 12.621 2.174 -10.691 1.00 0.00 H new ATOM 0 HA LYS A 15 11.947 4.367 -9.115 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.244 2.365 -10.700 1.00 0.00 H new ATOM 0 HB3 LYS A 15 9.582 3.846 -10.038 1.00 0.00 H new ATOM 0 HG2 LYS A 15 11.104 5.196 -11.465 1.00 0.00 H new ATOM 0 HG3 LYS A 15 11.843 3.735 -12.090 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.720 3.017 -13.104 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.857 4.338 -12.341 1.00 0.00 H new ATOM 0 HE2 LYS A 15 11.013 4.656 -14.491 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.286 4.783 -14.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.033 6.956 -14.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.325 6.565 -12.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 11.015 6.559 -13.150 1.00 0.00 H new ATOM 230 N CYS A 16 10.604 1.550 -7.947 1.00 0.00 N ATOM 231 CA CYS A 16 10.045 0.957 -6.716 1.00 0.00 C ATOM 232 C CYS A 16 10.995 1.128 -5.525 1.00 0.00 C ATOM 233 O CYS A 16 10.574 1.494 -4.425 1.00 0.00 O ATOM 234 CB CYS A 16 9.796 -0.550 -6.952 1.00 0.00 C ATOM 235 SG CYS A 16 9.297 -1.417 -5.437 1.00 0.00 S ATOM 0 H CYS A 16 10.742 0.886 -8.709 1.00 0.00 H new ATOM 0 HA CYS A 16 9.113 1.471 -6.483 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.022 -0.673 -7.709 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.703 -1.008 -7.347 1.00 0.00 H new ATOM 240 N ARG A 17 12.289 0.875 -5.730 1.00 0.00 N ATOM 241 CA ARG A 17 13.277 1.012 -4.647 1.00 0.00 C ATOM 242 C ARG A 17 13.315 2.456 -4.116 1.00 0.00 C ATOM 243 O ARG A 17 13.044 2.704 -2.941 1.00 0.00 O ATOM 244 CB ARG A 17 14.668 0.664 -5.237 1.00 0.00 C ATOM 245 CG ARG A 17 15.600 -0.058 -4.248 1.00 0.00 C ATOM 246 CD ARG A 17 15.522 -1.601 -4.300 1.00 0.00 C ATOM 247 NE ARG A 17 14.153 -2.078 -4.032 1.00 0.00 N ATOM 248 CZ ARG A 17 13.304 -2.429 -4.998 1.00 0.00 C ATOM 249 NH1 ARG A 17 13.639 -2.394 -6.282 1.00 0.00 N ATOM 250 NH2 ARG A 17 12.093 -2.833 -4.636 1.00 0.00 N ATOM 0 H ARG A 17 12.679 0.577 -6.624 1.00 0.00 H new ATOM 0 HA ARG A 17 13.009 0.349 -3.824 1.00 0.00 H new ATOM 0 HB2 ARG A 17 14.532 0.036 -6.118 1.00 0.00 H new ATOM 0 HB3 ARG A 17 15.150 1.582 -5.572 1.00 0.00 H new ATOM 0 HG2 ARG A 17 16.627 0.248 -4.448 1.00 0.00 H new ATOM 0 HG3 ARG A 17 15.360 0.271 -3.237 1.00 0.00 H new ATOM 0 HD2 ARG A 17 15.846 -1.951 -5.280 1.00 0.00 H new ATOM 0 HD3 ARG A 17 16.208 -2.027 -3.567 1.00 0.00 H new ATOM 0 HE ARG A 17 13.841 -2.142 -3.063 1.00 0.00 H new ATOM 0 HH11 ARG A 17 14.573 -2.091 -6.557 1.00 0.00 H new ATOM 0 HH12 ARG A 17 12.962 -2.670 -6.993 1.00 0.00 H new ATOM 0 HH21 ARG A 17 11.841 -2.866 -3.648 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.415 -3.110 -5.345 1.00 0.00 H new ATOM 264 N ASP A 18 13.609 3.410 -5.000 1.00 0.00 N ATOM 265 CA ASP A 18 13.779 4.833 -4.659 1.00 0.00 C ATOM 266 C ASP A 18 12.496 5.489 -4.138 1.00 0.00 C ATOM 267 O ASP A 18 12.552 6.439 -3.358 1.00 0.00 O ATOM 268 CB ASP A 18 14.315 5.591 -5.900 1.00 0.00 C ATOM 269 CG ASP A 18 15.725 5.090 -6.268 1.00 0.00 C ATOM 270 OD1 ASP A 18 16.623 5.182 -5.431 1.00 0.00 O ATOM 271 OD2 ASP A 18 15.915 4.617 -7.389 1.00 0.00 O ATOM 0 H ASP A 18 13.739 3.217 -5.993 1.00 0.00 H new ATOM 0 HA ASP A 18 14.497 4.891 -3.841 1.00 0.00 H new ATOM 0 HB2 ASP A 18 13.639 5.446 -6.743 1.00 0.00 H new ATOM 0 HB3 ASP A 18 14.344 6.661 -5.696 1.00 0.00 H new ATOM 276 N CYS A 19 11.325 5.014 -4.577 1.00 0.00 N ATOM 277 CA CYS A 19 10.041 5.472 -4.011 1.00 0.00 C ATOM 278 C CYS A 19 10.033 5.285 -2.490 1.00 0.00 C ATOM 279 O CYS A 19 9.643 6.181 -1.741 1.00 0.00 O ATOM 280 CB CYS A 19 8.888 4.668 -4.662 1.00 0.00 C ATOM 281 SG CYS A 19 7.242 5.070 -4.012 1.00 0.00 S ATOM 0 H CYS A 19 11.235 4.318 -5.317 1.00 0.00 H new ATOM 0 HA CYS A 19 9.907 6.533 -4.222 1.00 0.00 H new ATOM 0 HB2 CYS A 19 8.896 4.848 -5.737 1.00 0.00 H new ATOM 0 HB3 CYS A 19 9.074 3.604 -4.516 1.00 0.00 H new ATOM 286 N CYS A 20 10.482 4.117 -2.028 1.00 0.00 N ATOM 287 CA CYS A 20 10.667 3.852 -0.587 1.00 0.00 C ATOM 288 C CYS A 20 11.961 4.488 -0.041 1.00 0.00 C ATOM 289 O CYS A 20 12.625 3.946 0.844 1.00 0.00 O ATOM 290 CB CYS A 20 10.805 2.328 -0.470 1.00 0.00 C ATOM 291 SG CYS A 20 10.810 1.686 1.223 1.00 0.00 S ATOM 0 H CYS A 20 10.728 3.331 -2.629 1.00 0.00 H new ATOM 0 HA CYS A 20 9.833 4.268 -0.021 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.986 1.861 -1.017 1.00 0.00 H new ATOM 0 HB3 CYS A 20 11.730 2.024 -0.960 1.00 0.00 H new ATOM 296 N GLY A 21 12.361 5.637 -0.586 1.00 0.00 N ATOM 297 CA GLY A 21 13.590 6.314 -0.141 1.00 0.00 C ATOM 298 C GLY A 21 14.849 5.533 -0.542 1.00 0.00 C ATOM 299 O GLY A 21 15.938 5.802 -0.035 1.00 0.00 O ATOM 0 H GLY A 21 11.859 6.120 -1.331 1.00 0.00 H new ATOM 0 HA2 GLY A 21 13.630 7.314 -0.572 1.00 0.00 H new ATOM 0 HA3 GLY A 21 13.567 6.434 0.942 1.00 0.00 H new ATOM 303 N GLY A 22 14.717 4.561 -1.451 1.00 0.00 N ATOM 304 CA GLY A 22 15.843 3.700 -1.851 1.00 0.00 C ATOM 305 C GLY A 22 15.729 2.262 -1.325 1.00 0.00 C ATOM 306 O GLY A 22 16.547 1.422 -1.698 1.00 0.00 O ATOM 0 H GLY A 22 13.840 4.348 -1.927 1.00 0.00 H new ATOM 0 HA2 GLY A 22 15.904 3.677 -2.939 1.00 0.00 H new ATOM 0 HA3 GLY A 22 16.773 4.139 -1.489 1.00 0.00 H new ATOM 310 N ASN A 23 14.766 1.946 -0.442 1.00 0.00 N ATOM 311 CA ASN A 23 14.677 0.579 0.123 1.00 0.00 C ATOM 312 C ASN A 23 13.286 -0.074 -0.023 1.00 0.00 C ATOM 313 O ASN A 23 12.776 -0.707 0.904 1.00 0.00 O ATOM 314 CB ASN A 23 15.100 0.621 1.611 1.00 0.00 C ATOM 315 CG ASN A 23 16.562 1.067 1.752 1.00 0.00 C ATOM 316 OD1 ASN A 23 16.914 2.227 1.546 1.00 0.00 O ATOM 317 ND2 ASN A 23 17.450 0.141 2.102 1.00 0.00 N ATOM 0 H ASN A 23 14.054 2.595 -0.108 1.00 0.00 H new ATOM 0 HA ASN A 23 15.354 -0.049 -0.456 1.00 0.00 H new ATOM 0 HB2 ASN A 23 14.452 1.306 2.158 1.00 0.00 H new ATOM 0 HB3 ASN A 23 14.972 -0.365 2.058 1.00 0.00 H new ATOM 0 HD21 ASN A 23 18.434 0.390 2.202 1.00 0.00 H new ATOM 0 HD22 ASN A 23 17.147 -0.818 2.270 1.00 0.00 H new ATOM 324 N GLY A 24 12.641 0.060 -1.187 1.00 0.00 N ATOM 325 CA GLY A 24 11.351 -0.625 -1.421 1.00 0.00 C ATOM 326 C GLY A 24 11.517 -2.126 -1.685 1.00 0.00 C ATOM 327 O GLY A 24 12.608 -2.684 -1.569 1.00 0.00 O ATOM 0 H GLY A 24 12.976 0.622 -1.970 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.706 -0.482 -0.554 1.00 0.00 H new ATOM 0 HA3 GLY A 24 10.849 -0.164 -2.272 1.00 0.00 H new ATOM 331 N LYS A 25 10.419 -2.803 -2.034 1.00 0.00 N ATOM 332 CA LYS A 25 10.428 -4.257 -2.284 1.00 0.00 C ATOM 333 C LYS A 25 9.392 -4.625 -3.354 1.00 0.00 C ATOM 334 O LYS A 25 8.194 -4.415 -3.167 1.00 0.00 O ATOM 335 CB LYS A 25 10.075 -4.997 -0.969 1.00 0.00 C ATOM 336 CG LYS A 25 11.080 -4.733 0.174 1.00 0.00 C ATOM 337 CD LYS A 25 10.643 -5.300 1.542 1.00 0.00 C ATOM 338 CE LYS A 25 9.330 -4.688 2.086 1.00 0.00 C ATOM 339 NZ LYS A 25 9.397 -3.221 2.010 1.00 0.00 N ATOM 0 H LYS A 25 9.504 -2.368 -2.152 1.00 0.00 H new ATOM 0 HA LYS A 25 11.418 -4.549 -2.633 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.080 -4.692 -0.645 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.032 -6.068 -1.164 1.00 0.00 H new ATOM 0 HG2 LYS A 25 12.043 -5.167 -0.096 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.230 -3.658 0.270 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.520 -6.379 1.454 1.00 0.00 H new ATOM 0 HD3 LYS A 25 11.439 -5.128 2.266 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.481 -5.053 1.508 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.172 -5.001 3.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.898 -2.808 2.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.392 -2.918 2.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.949 -2.898 1.129 1.00 0.00 H new ATOM 353 N CYS A 26 9.829 -5.193 -4.481 1.00 0.00 N ATOM 354 CA CYS A 26 8.889 -5.576 -5.553 1.00 0.00 C ATOM 355 C CYS A 26 8.268 -6.946 -5.251 1.00 0.00 C ATOM 356 O CYS A 26 8.932 -7.982 -5.295 1.00 0.00 O ATOM 357 CB CYS A 26 9.595 -5.626 -6.928 1.00 0.00 C ATOM 358 SG CYS A 26 8.476 -6.273 -8.199 1.00 0.00 S ATOM 0 H CYS A 26 10.808 -5.398 -4.679 1.00 0.00 H new ATOM 0 HA CYS A 26 8.106 -4.819 -5.592 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.931 -4.627 -7.206 1.00 0.00 H new ATOM 0 HB3 CYS A 26 10.483 -6.255 -6.864 1.00 0.00 H new ATOM 363 N PHE A 27 6.970 -6.941 -4.952 1.00 0.00 N ATOM 364 CA PHE A 27 6.217 -8.145 -4.572 1.00 0.00 C ATOM 365 C PHE A 27 5.112 -8.378 -5.610 1.00 0.00 C ATOM 366 O PHE A 27 3.935 -8.068 -5.410 1.00 0.00 O ATOM 367 CB PHE A 27 5.613 -7.937 -3.160 1.00 0.00 C ATOM 368 CG PHE A 27 6.595 -7.744 -2.070 1.00 0.00 C ATOM 369 CD1 PHE A 27 7.892 -8.266 -2.161 1.00 0.00 C ATOM 370 CD2 PHE A 27 6.166 -7.185 -0.862 1.00 0.00 C ATOM 371 CE1 PHE A 27 8.741 -8.240 -1.052 1.00 0.00 C ATOM 372 CE2 PHE A 27 7.013 -7.161 0.247 1.00 0.00 C ATOM 373 CZ PHE A 27 8.301 -7.692 0.153 1.00 0.00 C ATOM 0 H PHE A 27 6.402 -6.094 -4.966 1.00 0.00 H new ATOM 0 HA PHE A 27 6.869 -9.018 -4.546 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.954 -7.069 -3.190 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.993 -8.800 -2.918 1.00 0.00 H new ATOM 0 HD1 PHE A 27 8.237 -8.690 -3.092 1.00 0.00 H new ATOM 0 HD2 PHE A 27 5.172 -6.769 -0.787 1.00 0.00 H new ATOM 0 HE1 PHE A 27 9.739 -8.645 -1.128 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.672 -6.732 1.178 1.00 0.00 H new ATOM 0 HZ PHE A 27 8.956 -7.678 1.012 1.00 0.00 H new ATOM 383 N GLY A 28 5.514 -8.890 -6.772 1.00 0.00 N ATOM 384 CA GLY A 28 4.565 -9.145 -7.868 1.00 0.00 C ATOM 385 C GLY A 28 4.062 -7.837 -8.482 1.00 0.00 C ATOM 386 O GLY A 28 4.865 -6.995 -8.878 1.00 0.00 O ATOM 0 H GLY A 28 6.481 -9.137 -6.984 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.047 -9.748 -8.637 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.720 -9.722 -7.493 1.00 0.00 H new ATOM 390 N PRO A 29 2.745 -7.633 -8.586 1.00 0.00 N ATOM 391 CA PRO A 29 2.166 -6.417 -9.177 1.00 0.00 C ATOM 392 C PRO A 29 2.326 -5.169 -8.296 1.00 0.00 C ATOM 393 O PRO A 29 2.031 -4.062 -8.742 1.00 0.00 O ATOM 394 CB PRO A 29 0.680 -6.782 -9.332 1.00 0.00 C ATOM 395 CG PRO A 29 0.432 -7.708 -8.150 1.00 0.00 C ATOM 396 CD PRO A 29 1.704 -8.566 -8.123 1.00 0.00 C ATOM 0 HA PRO A 29 2.665 -6.149 -10.108 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.041 -5.900 -9.295 1.00 0.00 H new ATOM 0 HB3 PRO A 29 0.483 -7.278 -10.282 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.298 -7.153 -7.222 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -0.463 -8.314 -8.291 1.00 0.00 H new ATOM 0 HD2 PRO A 29 1.916 -8.942 -7.122 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.619 -9.433 -8.778 1.00 0.00 H new ATOM 404 N GLN A 30 2.755 -5.328 -7.035 1.00 0.00 N ATOM 405 CA GLN A 30 2.851 -4.171 -6.116 1.00 0.00 C ATOM 406 C GLN A 30 4.286 -3.849 -5.685 1.00 0.00 C ATOM 407 O GLN A 30 5.124 -4.733 -5.532 1.00 0.00 O ATOM 408 CB GLN A 30 2.008 -4.435 -4.849 1.00 0.00 C ATOM 409 CG GLN A 30 0.489 -4.500 -5.133 1.00 0.00 C ATOM 410 CD GLN A 30 -0.336 -4.725 -3.853 1.00 0.00 C ATOM 411 OE1 GLN A 30 -1.564 -4.772 -3.899 1.00 0.00 O ATOM 412 NE2 GLN A 30 0.291 -4.869 -2.686 1.00 0.00 N ATOM 0 H GLN A 30 3.036 -6.221 -6.630 1.00 0.00 H new ATOM 0 HA GLN A 30 2.474 -3.313 -6.672 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.327 -5.374 -4.397 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.202 -3.648 -4.120 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.171 -3.573 -5.609 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.288 -5.306 -5.839 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.309 -4.830 -2.646 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -0.248 -5.018 -1.833 1.00 0.00 H new ATOM 421 N CYS A 31 4.576 -2.565 -5.481 1.00 0.00 N ATOM 422 CA CYS A 31 5.796 -2.126 -4.786 1.00 0.00 C ATOM 423 C CYS A 31 5.453 -1.804 -3.328 1.00 0.00 C ATOM 424 O CYS A 31 4.623 -0.934 -3.056 1.00 0.00 O ATOM 425 CB CYS A 31 6.328 -0.849 -5.461 1.00 0.00 C ATOM 426 SG CYS A 31 7.842 -0.233 -4.689 1.00 0.00 S ATOM 0 H CYS A 31 3.978 -1.799 -5.789 1.00 0.00 H new ATOM 0 HA CYS A 31 6.548 -2.914 -4.829 1.00 0.00 H new ATOM 0 HB2 CYS A 31 6.519 -1.052 -6.515 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.562 -0.074 -5.419 1.00 0.00 H new ATOM 431 N LEU A 32 6.082 -2.491 -2.373 1.00 0.00 N ATOM 432 CA LEU A 32 5.829 -2.235 -0.946 1.00 0.00 C ATOM 433 C LEU A 32 7.098 -1.697 -0.280 1.00 0.00 C ATOM 434 O LEU A 32 8.193 -2.232 -0.455 1.00 0.00 O ATOM 435 CB LEU A 32 5.405 -3.546 -0.240 1.00 0.00 C ATOM 436 CG LEU A 32 4.061 -4.170 -0.706 1.00 0.00 C ATOM 437 CD1 LEU A 32 2.884 -3.190 -0.513 1.00 0.00 C ATOM 438 CD2 LEU A 32 4.089 -4.696 -2.157 1.00 0.00 C ATOM 0 H LEU A 32 6.767 -3.225 -2.555 1.00 0.00 H new ATOM 0 HA LEU A 32 5.030 -1.499 -0.860 1.00 0.00 H new ATOM 0 HB2 LEU A 32 6.194 -4.284 -0.384 1.00 0.00 H new ATOM 0 HB3 LEU A 32 5.341 -3.354 0.831 1.00 0.00 H new ATOM 0 HG LEU A 32 3.910 -5.038 -0.064 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.960 -3.660 -0.850 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.796 -2.931 0.542 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.064 -2.286 -1.095 1.00 0.00 H new ATOM 0 HD21 LEU A 32 3.116 -5.117 -2.410 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.318 -3.875 -2.837 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.853 -5.468 -2.250 1.00 0.00 H new ATOM 450 N CYS A 33 6.960 -0.614 0.484 1.00 0.00 N ATOM 451 CA CYS A 33 8.104 -0.008 1.190 1.00 0.00 C ATOM 452 C CYS A 33 8.272 -0.615 2.592 1.00 0.00 C ATOM 453 O CYS A 33 7.318 -1.140 3.171 1.00 0.00 O ATOM 454 CB CYS A 33 7.814 1.502 1.307 1.00 0.00 C ATOM 455 SG CYS A 33 9.148 2.440 2.086 1.00 0.00 S ATOM 0 H CYS A 33 6.072 -0.134 0.634 1.00 0.00 H new ATOM 0 HA CYS A 33 9.026 -0.195 0.640 1.00 0.00 H new ATOM 0 HB2 CYS A 33 7.631 1.906 0.311 1.00 0.00 H new ATOM 0 HB3 CYS A 33 6.899 1.644 1.882 1.00 0.00 H new ATOM 460 N ASN A 34 9.490 -0.584 3.146 1.00 0.00 N ATOM 461 CA ASN A 34 9.710 -1.041 4.535 1.00 0.00 C ATOM 462 C ASN A 34 9.482 0.090 5.548 1.00 0.00 C ATOM 463 O ASN A 34 10.381 0.534 6.264 1.00 0.00 O ATOM 464 CB ASN A 34 11.094 -1.714 4.726 1.00 0.00 C ATOM 465 CG ASN A 34 12.244 -0.913 4.101 1.00 0.00 C ATOM 466 OD1 ASN A 34 12.256 0.315 4.062 1.00 0.00 O ATOM 467 ND2 ASN A 34 13.259 -1.615 3.610 1.00 0.00 N ATOM 0 H ASN A 34 10.329 -0.254 2.669 1.00 0.00 H new ATOM 0 HA ASN A 34 8.962 -1.809 4.731 1.00 0.00 H new ATOM 0 HB2 ASN A 34 11.285 -1.842 5.791 1.00 0.00 H new ATOM 0 HB3 ASN A 34 11.071 -2.710 4.284 1.00 0.00 H new ATOM 0 HD21 ASN A 34 14.058 -1.135 3.196 1.00 0.00 H new ATOM 0 HD22 ASN A 34 13.239 -2.634 3.647 1.00 0.00 H new ATOM 474 N ARG A 35 8.238 0.568 5.585 1.00 0.00 N ATOM 475 CA ARG A 35 7.808 1.577 6.573 1.00 0.00 C ATOM 476 C ARG A 35 7.736 1.003 8.008 1.00 0.00 C ATOM 477 O ARG A 35 7.832 -0.193 8.275 1.00 0.00 O ATOM 478 CB ARG A 35 6.452 2.188 6.131 1.00 0.00 C ATOM 479 CG ARG A 35 5.331 1.173 5.791 1.00 0.00 C ATOM 480 CD ARG A 35 5.067 0.127 6.898 1.00 0.00 C ATOM 481 NE ARG A 35 3.774 -0.543 6.671 1.00 0.00 N ATOM 482 CZ ARG A 35 2.619 0.041 6.999 1.00 0.00 C ATOM 483 NH1 ARG A 35 2.593 1.261 7.535 1.00 0.00 N ATOM 484 NH2 ARG A 35 1.476 -0.604 6.787 1.00 0.00 N ATOM 0 H ARG A 35 7.502 0.276 4.942 1.00 0.00 H new ATOM 0 HA ARG A 35 8.559 2.366 6.605 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.094 2.842 6.926 1.00 0.00 H new ATOM 0 HB3 ARG A 35 6.626 2.815 5.256 1.00 0.00 H new ATOM 0 HG2 ARG A 35 4.408 1.720 5.596 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.594 0.653 4.870 1.00 0.00 H new ATOM 0 HD2 ARG A 35 5.869 -0.611 6.910 1.00 0.00 H new ATOM 0 HD3 ARG A 35 5.066 0.613 7.874 1.00 0.00 H new ATOM 0 HE ARG A 35 3.761 -1.474 6.254 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.465 1.764 7.701 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.701 1.692 7.779 1.00 0.00 H new ATOM 0 HH21 ARG A 35 1.486 -1.538 6.377 1.00 0.00 H new ATOM 0 HH22 ARG A 35 0.589 -0.165 7.035 1.00 0.00 H new HETATM 498 N NH2 A 36 7.539 1.905 8.965 1.00 0.00 N TER 501 NH2 A 36