USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 373 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -121:sc= 0.0846 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -54:sc= 0.567 USER MOD Single : A 9 GLN : amide:sc= -0.0167 X(o=-0.017,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -147:sc= -0.273 (180deg=-1.57!) USER MOD Single : A 20 LYS NZ :NH3+ 149:sc= -0.0218 (180deg=-0.543) USER MOD Single : A 22 SER OG : rot 139:sc= 0.0158 USER MOD Single : A 23 LYS NZ :NH3+ 174:sc= -2.27! (180deg=-2.56!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0185) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 ASN : amide:sc= -1.27 X(o=-1.3,f=-0.8) USER MOD Single : A 40 TYR OH : rot 180:sc= -0.096 USER MOD Single : A 41 SER OG : rot 180:sc= -0.221 USER MOD Single : A 43 LYS NZ :NH3+ 155:sc= -0.0367 (180deg=-0.268) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -18.963 14.687 5.502 1.00 0.00 N ATOM 2 CA MET A 1 -17.524 14.816 5.711 1.00 0.00 C ATOM 3 C MET A 1 -16.763 14.480 4.450 1.00 0.00 C ATOM 4 O MET A 1 -17.341 14.216 3.387 1.00 0.00 O ATOM 5 CB MET A 1 -17.075 13.907 6.889 1.00 0.00 C ATOM 6 CG MET A 1 -17.407 14.423 8.306 1.00 0.00 C ATOM 7 SD MET A 1 -16.374 13.584 9.520 1.00 0.00 S ATOM 8 CE MET A 1 -15.502 15.017 10.165 1.00 0.00 C ATOM 0 H1 MET A 1 -19.425 15.599 5.694 1.00 0.00 H new ATOM 0 H2 MET A 1 -19.147 14.406 4.518 1.00 0.00 H new ATOM 0 H3 MET A 1 -19.344 13.964 6.145 1.00 0.00 H new ATOM 0 HA MET A 1 -17.301 15.852 5.965 1.00 0.00 H new ATOM 0 HB2 MET A 1 -17.537 12.928 6.763 1.00 0.00 H new ATOM 0 HB3 MET A 1 -15.997 13.762 6.820 1.00 0.00 H new ATOM 0 HG2 MET A 1 -17.244 15.499 8.358 1.00 0.00 H new ATOM 0 HG3 MET A 1 -18.460 14.249 8.529 1.00 0.00 H new ATOM 0 HE1 MET A 1 -14.805 14.700 10.940 1.00 0.00 H new ATOM 0 HE2 MET A 1 -14.952 15.502 9.358 1.00 0.00 H new ATOM 0 HE3 MET A 1 -16.220 15.720 10.588 1.00 0.00 H new ATOM 20 N LYS A 2 -15.446 14.511 4.538 1.00 0.00 N ATOM 21 CA LYS A 2 -14.589 14.293 3.375 1.00 0.00 C ATOM 22 C LYS A 2 -14.943 12.996 2.682 1.00 0.00 C ATOM 23 O LYS A 2 -15.221 12.955 1.477 1.00 0.00 O ATOM 24 CB LYS A 2 -13.100 14.301 3.820 1.00 0.00 C ATOM 25 CG LYS A 2 -12.114 14.632 2.673 1.00 0.00 C ATOM 26 CD LYS A 2 -12.355 15.977 1.983 1.00 0.00 C ATOM 27 CE LYS A 2 -11.095 16.380 1.207 1.00 0.00 C ATOM 28 NZ LYS A 2 -11.385 17.567 0.383 1.00 0.00 N ATOM 0 H LYS A 2 -14.939 14.686 5.406 1.00 0.00 H new ATOM 0 HA LYS A 2 -14.747 15.100 2.659 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -12.972 15.030 4.620 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -12.848 13.325 4.235 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -11.099 14.621 3.071 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -12.171 13.841 1.925 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.206 15.904 1.306 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -12.600 16.739 2.722 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -10.281 16.595 1.900 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -10.766 15.556 0.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -10.531 17.841 -0.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -12.149 17.346 -0.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -11.680 18.353 0.997 1.00 0.00 H new ATOM 42 N LEU A 3 -14.970 11.918 3.442 1.00 0.00 N ATOM 43 CA LEU A 3 -15.194 10.579 2.899 1.00 0.00 C ATOM 44 C LEU A 3 -14.297 10.334 1.706 1.00 0.00 C ATOM 45 O LEU A 3 -13.068 10.207 1.858 1.00 0.00 O ATOM 46 CB LEU A 3 -16.702 10.378 2.572 1.00 0.00 C ATOM 47 CG LEU A 3 -17.142 9.047 1.903 1.00 0.00 C ATOM 48 CD1 LEU A 3 -16.343 7.873 2.486 1.00 0.00 C ATOM 49 CD2 LEU A 3 -18.648 8.778 2.055 1.00 0.00 C ATOM 0 H LEU A 3 -14.838 11.939 4.453 1.00 0.00 H new ATOM 0 HA LEU A 3 -14.928 9.833 3.648 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -17.260 10.482 3.502 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -17.012 11.195 1.921 1.00 0.00 H new ATOM 0 HG LEU A 3 -16.936 9.144 0.837 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -16.660 6.945 2.010 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -15.280 8.030 2.303 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -16.521 7.809 3.559 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -18.900 7.835 1.569 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -18.902 8.720 3.113 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -19.211 9.588 1.590 1.00 0.00 H new ATOM 61 N LEU A 4 -14.846 10.303 0.509 1.00 0.00 N ATOM 62 CA LEU A 4 -14.127 9.911 -0.704 1.00 0.00 C ATOM 63 C LEU A 4 -13.327 8.640 -0.514 1.00 0.00 C ATOM 64 O LEU A 4 -13.815 7.531 -0.801 1.00 0.00 O ATOM 65 CB LEU A 4 -13.228 11.084 -1.195 1.00 0.00 C ATOM 66 CG LEU A 4 -13.920 12.277 -1.909 1.00 0.00 C ATOM 67 CD1 LEU A 4 -12.884 13.345 -2.287 1.00 0.00 C ATOM 68 CD2 LEU A 4 -14.700 11.847 -3.162 1.00 0.00 C ATOM 0 H LEU A 4 -15.821 10.552 0.340 1.00 0.00 H new ATOM 0 HA LEU A 4 -14.867 9.692 -1.474 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -12.689 11.477 -0.333 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -12.483 10.673 -1.876 1.00 0.00 H new ATOM 0 HG LEU A 4 -14.640 12.691 -1.203 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -13.383 14.175 -2.787 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -12.390 13.708 -1.386 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -12.142 12.911 -2.957 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -15.163 12.721 -3.620 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -14.018 11.383 -3.874 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -15.473 11.132 -2.882 1.00 0.00 H new ATOM 80 N SER A 5 -12.088 8.754 -0.077 1.00 0.00 N ATOM 81 CA SER A 5 -11.228 7.601 0.175 1.00 0.00 C ATOM 82 C SER A 5 -11.783 6.711 1.267 1.00 0.00 C ATOM 83 O SER A 5 -12.972 6.751 1.604 1.00 0.00 O ATOM 84 CB SER A 5 -9.781 8.056 0.504 1.00 0.00 C ATOM 85 OG SER A 5 -8.853 7.766 -0.547 1.00 0.00 O ATOM 0 H SER A 5 -11.642 9.651 0.116 1.00 0.00 H new ATOM 0 HA SER A 5 -11.200 7.007 -0.738 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.778 9.128 0.699 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.450 7.565 1.419 1.00 0.00 H new ATOM 0 HG SER A 5 -7.959 8.074 -0.289 1.00 0.00 H new ATOM 91 N SER A 6 -10.931 5.866 1.817 1.00 0.00 N ATOM 92 CA SER A 6 -11.258 5.017 2.962 1.00 0.00 C ATOM 93 C SER A 6 -11.888 3.721 2.505 1.00 0.00 C ATOM 94 O SER A 6 -13.096 3.492 2.654 1.00 0.00 O ATOM 95 CB SER A 6 -12.153 5.756 3.991 1.00 0.00 C ATOM 96 OG SER A 6 -12.778 4.875 4.930 1.00 0.00 O ATOM 0 H SER A 6 -9.976 5.744 1.480 1.00 0.00 H new ATOM 0 HA SER A 6 -10.326 4.775 3.473 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.548 6.484 4.532 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.923 6.314 3.458 1.00 0.00 H new ATOM 0 HG SER A 6 -13.275 4.181 4.447 1.00 0.00 H new ATOM 102 N ILE A 7 -11.084 2.862 1.908 1.00 0.00 N ATOM 103 CA ILE A 7 -11.576 1.622 1.301 1.00 0.00 C ATOM 104 C ILE A 7 -10.427 0.651 1.114 1.00 0.00 C ATOM 105 O ILE A 7 -9.555 0.509 1.978 1.00 0.00 O ATOM 106 CB ILE A 7 -12.395 1.967 -0.020 1.00 0.00 C ATOM 107 CG1 ILE A 7 -13.573 0.990 -0.351 1.00 0.00 C ATOM 108 CG2 ILE A 7 -11.506 2.114 -1.300 1.00 0.00 C ATOM 109 CD1 ILE A 7 -14.543 1.468 -1.454 1.00 0.00 C ATOM 0 H ILE A 7 -10.076 2.995 1.826 1.00 0.00 H new ATOM 0 HA ILE A 7 -12.280 1.109 1.956 1.00 0.00 H new ATOM 0 HB ILE A 7 -12.823 2.936 0.239 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -13.153 0.030 -0.652 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -14.145 0.816 0.561 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.138 2.349 -2.157 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -10.783 2.916 -1.151 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.977 1.179 -1.485 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -15.320 0.719 -1.605 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -15.001 2.410 -1.153 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -13.993 1.613 -2.384 1.00 0.00 H new ATOM 121 N GLU A 8 -10.429 -0.060 0.006 1.00 0.00 N ATOM 122 CA GLU A 8 -9.339 -0.909 -0.459 1.00 0.00 C ATOM 123 C GLU A 8 -7.980 -0.495 0.071 1.00 0.00 C ATOM 124 O GLU A 8 -7.418 0.552 -0.268 1.00 0.00 O ATOM 125 CB GLU A 8 -9.347 -0.895 -2.016 1.00 0.00 C ATOM 126 CG GLU A 8 -8.994 -2.236 -2.740 1.00 0.00 C ATOM 127 CD GLU A 8 -9.825 -3.480 -2.413 1.00 0.00 C ATOM 128 OE1 GLU A 8 -9.808 -3.982 -1.406 1.00 0.00 O ATOM 129 OE2 GLU A 8 -10.583 -3.920 -3.456 1.00 0.00 O ATOM 0 H GLU A 8 -11.227 -0.066 -0.629 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.506 -1.915 -0.073 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -10.337 -0.582 -2.347 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -8.643 -0.133 -2.352 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -9.065 -2.062 -3.814 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -7.951 -2.467 -2.522 1.00 0.00 H new ATOM 136 N GLN A 9 -7.457 -1.307 0.971 1.00 0.00 N ATOM 137 CA GLN A 9 -6.079 -1.263 1.428 1.00 0.00 C ATOM 138 C GLN A 9 -5.157 -0.793 0.329 1.00 0.00 C ATOM 139 O GLN A 9 -5.357 -1.052 -0.864 1.00 0.00 O ATOM 140 CB GLN A 9 -5.691 -2.686 1.906 1.00 0.00 C ATOM 141 CG GLN A 9 -4.604 -2.730 3.035 1.00 0.00 C ATOM 142 CD GLN A 9 -4.801 -3.661 4.235 1.00 0.00 C ATOM 143 OE1 GLN A 9 -4.256 -4.753 4.285 1.00 0.00 O ATOM 144 NE2 GLN A 9 -5.586 -3.302 5.220 1.00 0.00 N ATOM 0 H GLN A 9 -8.000 -2.043 1.421 1.00 0.00 H new ATOM 0 HA GLN A 9 -5.981 -0.552 2.248 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -6.588 -3.190 2.266 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.328 -3.255 1.050 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.657 -2.997 2.566 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.494 -1.717 3.422 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -6.050 -2.394 5.197 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.733 -3.930 6.010 1.00 0.00 H new ATOM 153 N ALA A 10 -4.133 -0.052 0.717 1.00 0.00 N ATOM 154 CA ALA A 10 -3.083 0.364 -0.219 1.00 0.00 C ATOM 155 C ALA A 10 -2.011 1.130 0.519 1.00 0.00 C ATOM 156 O ALA A 10 -2.321 1.927 1.434 1.00 0.00 O ATOM 157 CB ALA A 10 -3.732 1.189 -1.343 1.00 0.00 C ATOM 0 H ALA A 10 -3.999 0.278 1.673 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.596 -0.501 -0.670 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.966 1.508 -2.050 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.472 0.579 -1.861 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.219 2.066 -0.916 1.00 0.00 H new ATOM 163 N CYS A 11 -0.755 0.967 0.160 1.00 0.00 N ATOM 164 CA CYS A 11 0.352 1.474 0.966 1.00 0.00 C ATOM 165 C CYS A 11 0.353 2.983 1.076 1.00 0.00 C ATOM 166 O CYS A 11 -0.418 3.699 0.426 1.00 0.00 O ATOM 167 CB CYS A 11 1.666 0.941 0.356 1.00 0.00 C ATOM 168 SG CYS A 11 1.982 1.743 -1.229 1.00 0.00 S ATOM 0 H CYS A 11 -0.467 0.484 -0.691 1.00 0.00 H new ATOM 0 HA CYS A 11 0.242 1.117 1.990 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.495 1.127 1.039 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.602 -0.139 0.220 1.00 0.00 H new ATOM 173 N ASP A 12 1.261 3.493 1.894 1.00 0.00 N ATOM 174 CA ASP A 12 1.419 4.933 2.081 1.00 0.00 C ATOM 175 C ASP A 12 1.814 5.615 0.790 1.00 0.00 C ATOM 176 O ASP A 12 1.278 6.672 0.434 1.00 0.00 O ATOM 177 CB ASP A 12 2.437 5.227 3.216 1.00 0.00 C ATOM 178 CG ASP A 12 3.004 6.653 3.279 1.00 0.00 C ATOM 179 OD1 ASP A 12 3.940 7.029 2.588 1.00 0.00 O ATOM 180 OD2 ASP A 12 2.415 7.376 4.124 1.00 0.00 O ATOM 0 H ASP A 12 1.907 2.927 2.445 1.00 0.00 H new ATOM 0 HA ASP A 12 0.455 5.345 2.380 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.956 5.009 4.170 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.271 4.533 3.114 1.00 0.00 H new ATOM 185 N ILE A 13 2.774 5.052 0.078 1.00 0.00 N ATOM 186 CA ILE A 13 3.360 5.690 -1.099 1.00 0.00 C ATOM 187 C ILE A 13 2.342 5.986 -2.176 1.00 0.00 C ATOM 188 O ILE A 13 2.522 6.887 -3.004 1.00 0.00 O ATOM 189 CB ILE A 13 4.545 4.816 -1.691 1.00 0.00 C ATOM 190 CG1 ILE A 13 5.923 5.079 -1.004 1.00 0.00 C ATOM 191 CG2 ILE A 13 4.729 5.000 -3.229 1.00 0.00 C ATOM 192 CD1 ILE A 13 6.297 6.574 -0.904 1.00 0.00 C ATOM 0 H ILE A 13 3.173 4.139 0.295 1.00 0.00 H new ATOM 0 HA ILE A 13 3.757 6.647 -0.760 1.00 0.00 H new ATOM 0 HB ILE A 13 4.235 3.793 -1.479 1.00 0.00 H new ATOM 0 HG12 ILE A 13 5.906 4.651 -0.002 1.00 0.00 H new ATOM 0 HG13 ILE A 13 6.701 4.556 -1.560 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.554 4.377 -3.574 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.813 4.707 -3.743 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.948 6.045 -3.447 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.266 6.675 -0.416 1.00 0.00 H new ATOM 0 HD12 ILE A 13 6.348 7.004 -1.904 1.00 0.00 H new ATOM 0 HD13 ILE A 13 5.541 7.100 -0.321 1.00 0.00 H new ATOM 204 N CYS A 14 1.297 5.183 -2.230 1.00 0.00 N ATOM 205 CA CYS A 14 0.216 5.392 -3.189 1.00 0.00 C ATOM 206 C CYS A 14 -0.682 6.519 -2.725 1.00 0.00 C ATOM 207 O CYS A 14 -1.246 7.290 -3.511 1.00 0.00 O ATOM 208 CB CYS A 14 -0.513 4.050 -3.403 1.00 0.00 C ATOM 209 SG CYS A 14 0.453 2.986 -4.512 1.00 0.00 S ATOM 0 H CYS A 14 1.168 4.375 -1.621 1.00 0.00 H new ATOM 0 HA CYS A 14 0.599 5.708 -4.159 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.661 3.551 -2.445 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.502 4.228 -3.826 1.00 0.00 H new ATOM 214 N ARG A 15 -0.806 6.655 -1.417 1.00 0.00 N ATOM 215 CA ARG A 15 -1.479 7.812 -0.829 1.00 0.00 C ATOM 216 C ARG A 15 -0.946 9.104 -1.401 1.00 0.00 C ATOM 217 O ARG A 15 -1.613 9.862 -2.125 1.00 0.00 O ATOM 218 CB ARG A 15 -1.312 7.757 0.716 1.00 0.00 C ATOM 219 CG ARG A 15 -1.981 6.535 1.400 1.00 0.00 C ATOM 220 CD ARG A 15 -1.744 6.499 2.915 1.00 0.00 C ATOM 221 NE ARG A 15 -3.048 6.698 3.597 1.00 0.00 N ATOM 222 CZ ARG A 15 -3.511 5.969 4.604 1.00 0.00 C ATOM 223 NH1 ARG A 15 -2.879 4.965 5.134 1.00 0.00 N ATOM 224 NH2 ARG A 15 -4.664 6.282 5.082 1.00 0.00 N ATOM 0 H ARG A 15 -0.452 5.982 -0.737 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.541 7.779 -1.074 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.248 7.750 0.952 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.728 8.669 1.145 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.053 6.557 1.205 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.595 5.618 0.954 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.304 5.546 3.208 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.040 7.278 3.208 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.638 7.460 3.263 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.964 4.692 4.776 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.298 4.450 5.908 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.185 7.065 4.686 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.057 5.747 5.857 1.00 0.00 H new ATOM 238 N LEU A 16 0.325 9.366 -1.153 1.00 0.00 N ATOM 239 CA LEU A 16 0.973 10.651 -1.394 1.00 0.00 C ATOM 240 C LEU A 16 1.068 10.937 -2.873 1.00 0.00 C ATOM 241 O LEU A 16 0.682 12.001 -3.373 1.00 0.00 O ATOM 242 CB LEU A 16 2.391 10.668 -0.741 1.00 0.00 C ATOM 243 CG LEU A 16 2.477 10.672 0.809 1.00 0.00 C ATOM 244 CD1 LEU A 16 3.174 11.950 1.297 1.00 0.00 C ATOM 245 CD2 LEU A 16 1.098 10.550 1.482 1.00 0.00 C ATOM 0 H LEU A 16 0.960 8.668 -0.765 1.00 0.00 H new ATOM 0 HA LEU A 16 0.367 11.434 -0.938 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.937 9.797 -1.104 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.917 11.549 -1.107 1.00 0.00 H new ATOM 0 HG LEU A 16 3.058 9.795 1.093 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.229 11.942 2.386 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.182 11.996 0.884 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.607 12.821 0.969 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.220 10.558 2.565 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.471 11.389 1.181 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.626 9.616 1.177 1.00 0.00 H new ATOM 257 N LYS A 17 1.566 9.955 -3.608 1.00 0.00 N ATOM 258 CA LYS A 17 1.838 10.118 -5.033 1.00 0.00 C ATOM 259 C LYS A 17 0.564 10.101 -5.850 1.00 0.00 C ATOM 260 O LYS A 17 0.524 10.571 -6.994 1.00 0.00 O ATOM 261 CB LYS A 17 2.807 9.000 -5.510 1.00 0.00 C ATOM 262 CG LYS A 17 4.026 8.796 -4.576 1.00 0.00 C ATOM 263 CD LYS A 17 5.388 8.854 -5.274 1.00 0.00 C ATOM 264 CE LYS A 17 5.901 10.299 -5.258 1.00 0.00 C ATOM 265 NZ LYS A 17 5.868 10.851 -6.623 1.00 0.00 N ATOM 0 H LYS A 17 1.792 9.030 -3.241 1.00 0.00 H new ATOM 0 HA LYS A 17 2.306 11.091 -5.183 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.257 8.062 -5.586 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.163 9.242 -6.511 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.000 9.558 -3.797 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.928 7.830 -4.081 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.097 8.198 -4.769 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.300 8.498 -6.300 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.286 10.907 -4.594 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.918 10.330 -4.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.216 11.831 -6.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.473 10.277 -7.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.891 10.836 -6.980 1.00 0.00 H new ATOM 279 N LYS A 18 -0.490 9.564 -5.267 1.00 0.00 N ATOM 280 CA LYS A 18 -1.724 9.308 -6.006 1.00 0.00 C ATOM 281 C LYS A 18 -1.437 8.353 -7.156 1.00 0.00 C ATOM 282 O LYS A 18 -1.443 8.690 -8.345 1.00 0.00 O ATOM 283 CB LYS A 18 -2.391 10.605 -6.535 1.00 0.00 C ATOM 284 CG LYS A 18 -3.250 11.325 -5.463 1.00 0.00 C ATOM 285 CD LYS A 18 -3.701 12.742 -5.823 1.00 0.00 C ATOM 286 CE LYS A 18 -5.098 12.994 -5.237 1.00 0.00 C ATOM 287 NZ LYS A 18 -6.050 12.018 -5.796 1.00 0.00 N ATOM 0 H LYS A 18 -0.523 9.294 -4.284 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.433 8.857 -5.312 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.618 11.286 -6.890 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.019 10.361 -7.392 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.135 10.720 -5.265 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.680 11.369 -4.535 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.993 13.472 -5.431 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.720 12.866 -6.906 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.069 12.908 -4.151 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.423 14.008 -5.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.987 12.460 -5.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.721 11.710 -6.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.114 11.195 -5.164 1.00 0.00 H new ATOM 301 N LEU A 19 -1.201 7.109 -6.785 1.00 0.00 N ATOM 302 CA LEU A 19 -0.817 6.042 -7.704 1.00 0.00 C ATOM 303 C LEU A 19 -1.772 4.874 -7.548 1.00 0.00 C ATOM 304 O LEU A 19 -2.384 4.677 -6.490 1.00 0.00 O ATOM 305 CB LEU A 19 0.646 5.579 -7.457 1.00 0.00 C ATOM 306 CG LEU A 19 1.836 6.420 -7.989 1.00 0.00 C ATOM 307 CD1 LEU A 19 1.369 7.839 -8.341 1.00 0.00 C ATOM 308 CD2 LEU A 19 3.005 6.498 -6.991 1.00 0.00 C ATOM 0 H LEU A 19 -1.271 6.800 -5.815 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.872 6.427 -8.722 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.776 5.483 -6.379 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.743 4.579 -7.880 1.00 0.00 H new ATOM 0 HG LEU A 19 2.201 5.913 -8.882 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.214 8.418 -8.713 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.598 7.788 -9.109 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.963 8.320 -7.451 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.808 7.099 -7.418 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.662 6.957 -6.064 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.374 5.494 -6.784 1.00 0.00 H new ATOM 320 N LYS A 20 -1.898 4.077 -8.592 1.00 0.00 N ATOM 321 CA LYS A 20 -2.657 2.831 -8.517 1.00 0.00 C ATOM 322 C LYS A 20 -1.838 1.741 -7.864 1.00 0.00 C ATOM 323 O LYS A 20 -0.653 1.546 -8.163 1.00 0.00 O ATOM 324 CB LYS A 20 -3.113 2.415 -9.943 1.00 0.00 C ATOM 325 CG LYS A 20 -3.926 3.513 -10.673 1.00 0.00 C ATOM 326 CD LYS A 20 -5.355 3.118 -11.056 1.00 0.00 C ATOM 327 CE LYS A 20 -5.486 3.123 -12.585 1.00 0.00 C ATOM 328 NZ LYS A 20 -4.540 2.148 -13.158 1.00 0.00 N ATOM 0 H LYS A 20 -1.486 4.266 -9.506 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.541 2.987 -7.899 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.235 2.166 -10.539 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.718 1.511 -9.874 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.968 4.396 -10.035 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.390 3.799 -11.578 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.590 2.129 -10.662 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.068 3.815 -10.615 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.506 2.871 -12.875 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.280 4.120 -12.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.935 1.756 -14.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.637 2.621 -13.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.380 1.378 -12.477 1.00 0.00 H new ATOM 342 N CYS A 21 -2.456 1.012 -6.954 1.00 0.00 N ATOM 343 CA CYS A 21 -1.751 0.043 -6.118 1.00 0.00 C ATOM 344 C CYS A 21 -2.188 -1.372 -6.416 1.00 0.00 C ATOM 345 O CYS A 21 -3.050 -1.936 -5.719 1.00 0.00 O ATOM 346 CB CYS A 21 -1.983 0.425 -4.639 1.00 0.00 C ATOM 347 SG CYS A 21 -0.737 -0.254 -3.516 1.00 0.00 S ATOM 0 H CYS A 21 -3.457 1.070 -6.769 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.683 0.073 -6.335 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.989 1.511 -4.549 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.968 0.074 -4.331 1.00 0.00 H new ATOM 352 N SER A 22 -1.662 -1.965 -7.470 1.00 0.00 N ATOM 353 CA SER A 22 -1.824 -3.395 -7.732 1.00 0.00 C ATOM 354 C SER A 22 -1.756 -4.226 -6.465 1.00 0.00 C ATOM 355 O SER A 22 -2.346 -5.315 -6.381 1.00 0.00 O ATOM 356 CB SER A 22 -0.789 -3.876 -8.780 1.00 0.00 C ATOM 357 OG SER A 22 0.536 -3.408 -8.507 1.00 0.00 O ATOM 0 H SER A 22 -1.109 -1.475 -8.173 1.00 0.00 H new ATOM 0 HA SER A 22 -2.823 -3.540 -8.142 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.786 -4.966 -8.807 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.094 -3.533 -9.769 1.00 0.00 H new ATOM 0 HG SER A 22 1.179 -4.128 -8.676 1.00 0.00 H new ATOM 363 N LYS A 23 -1.013 -3.774 -5.477 1.00 0.00 N ATOM 364 CA LYS A 23 -1.031 -4.299 -4.116 1.00 0.00 C ATOM 365 C LYS A 23 -0.077 -5.445 -3.886 1.00 0.00 C ATOM 366 O LYS A 23 -0.125 -6.087 -2.810 1.00 0.00 O ATOM 367 CB LYS A 23 -2.484 -4.719 -3.743 1.00 0.00 C ATOM 368 CG LYS A 23 -3.417 -3.511 -3.479 1.00 0.00 C ATOM 369 CD LYS A 23 -4.194 -3.549 -2.161 1.00 0.00 C ATOM 370 CE LYS A 23 -5.677 -3.275 -2.440 1.00 0.00 C ATOM 371 NZ LYS A 23 -5.888 -3.103 -3.888 1.00 0.00 N ATOM 0 H LYS A 23 -0.355 -3.004 -5.597 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.685 -3.495 -3.466 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.900 -5.322 -4.550 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.457 -5.350 -2.855 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.818 -2.601 -3.500 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.132 -3.441 -4.299 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.075 -4.522 -1.683 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.798 -2.804 -1.470 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.285 -4.101 -2.070 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.997 -2.380 -1.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.906 -3.019 -4.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.402 -2.242 -4.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.505 -3.927 -4.395 1.00 0.00 H new ATOM 385 N GLU A 24 0.774 -5.776 -4.835 1.00 0.00 N ATOM 386 CA GLU A 24 1.869 -6.710 -4.596 1.00 0.00 C ATOM 387 C GLU A 24 2.597 -6.361 -3.311 1.00 0.00 C ATOM 388 O GLU A 24 2.603 -5.219 -2.837 1.00 0.00 O ATOM 389 CB GLU A 24 2.839 -6.726 -5.808 1.00 0.00 C ATOM 390 CG GLU A 24 2.971 -5.407 -6.641 1.00 0.00 C ATOM 391 CD GLU A 24 3.428 -5.503 -8.096 1.00 0.00 C ATOM 392 OE1 GLU A 24 2.493 -6.037 -8.932 1.00 0.00 O ATOM 393 OE2 GLU A 24 4.445 -5.165 -8.445 1.00 0.00 O ATOM 0 H GLU A 24 0.733 -5.412 -5.787 1.00 0.00 H new ATOM 0 HA GLU A 24 1.456 -7.712 -4.482 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.830 -6.995 -5.443 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.522 -7.521 -6.483 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.001 -4.911 -6.631 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.669 -4.753 -6.117 1.00 0.00 H new ATOM 400 N LYS A 25 3.214 -7.371 -2.723 1.00 0.00 N ATOM 401 CA LYS A 25 3.752 -7.269 -1.369 1.00 0.00 C ATOM 402 C LYS A 25 5.109 -7.925 -1.247 1.00 0.00 C ATOM 403 O LYS A 25 5.428 -8.891 -1.962 1.00 0.00 O ATOM 404 CB LYS A 25 2.745 -7.923 -0.379 1.00 0.00 C ATOM 405 CG LYS A 25 1.396 -7.167 -0.286 1.00 0.00 C ATOM 406 CD LYS A 25 0.517 -7.556 0.906 1.00 0.00 C ATOM 407 CE LYS A 25 0.633 -6.480 1.994 1.00 0.00 C ATOM 408 NZ LYS A 25 1.500 -6.972 3.079 1.00 0.00 N ATOM 0 H LYS A 25 3.358 -8.280 -3.163 1.00 0.00 H new ATOM 0 HA LYS A 25 3.887 -6.214 -1.129 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.557 -8.951 -0.690 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.197 -7.967 0.612 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.599 -6.097 -0.235 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.835 -7.341 -1.204 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.521 -7.659 0.589 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.827 -8.524 1.301 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.045 -5.563 1.572 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.354 -6.235 2.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.580 -6.244 3.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.089 -7.836 3.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.445 -7.185 2.699 1.00 0.00 H new ATOM 422 N PRO A 26 5.925 -7.426 -0.341 1.00 0.00 N ATOM 423 CA PRO A 26 5.674 -6.209 0.553 1.00 0.00 C ATOM 424 C PRO A 26 5.567 -4.880 -0.162 1.00 0.00 C ATOM 425 O PRO A 26 4.746 -4.020 0.209 1.00 0.00 O ATOM 426 CB PRO A 26 6.859 -6.133 1.509 1.00 0.00 C ATOM 427 CG PRO A 26 7.977 -6.734 0.635 1.00 0.00 C ATOM 428 CD PRO A 26 7.275 -7.946 0.005 1.00 0.00 C ATOM 0 HA PRO A 26 4.706 -6.357 1.031 1.00 0.00 H new ATOM 0 HB2 PRO A 26 7.078 -5.110 1.814 1.00 0.00 H new ATOM 0 HB3 PRO A 26 6.692 -6.708 2.420 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.329 -6.029 -0.119 1.00 0.00 H new ATOM 0 HG3 PRO A 26 8.844 -7.027 1.227 1.00 0.00 H new ATOM 0 HD2 PRO A 26 7.806 -8.303 -0.878 1.00 0.00 H new ATOM 0 HD3 PRO A 26 7.216 -8.782 0.702 1.00 0.00 H new ATOM 436 N LYS A 27 6.399 -4.645 -1.156 1.00 0.00 N ATOM 437 CA LYS A 27 6.343 -3.422 -1.953 1.00 0.00 C ATOM 438 C LYS A 27 5.671 -3.684 -3.280 1.00 0.00 C ATOM 439 O LYS A 27 5.939 -4.698 -3.946 1.00 0.00 O ATOM 440 CB LYS A 27 7.781 -2.859 -2.140 1.00 0.00 C ATOM 441 CG LYS A 27 8.696 -3.110 -0.914 1.00 0.00 C ATOM 442 CD LYS A 27 9.968 -2.259 -0.868 1.00 0.00 C ATOM 443 CE LYS A 27 11.183 -3.152 -1.155 1.00 0.00 C ATOM 444 NZ LYS A 27 12.398 -2.321 -1.230 1.00 0.00 N ATOM 0 H LYS A 27 7.135 -5.292 -1.439 1.00 0.00 H new ATOM 0 HA LYS A 27 5.746 -2.674 -1.431 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.232 -3.315 -3.022 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.723 -1.787 -2.330 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.121 -2.925 -0.007 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.981 -4.162 -0.902 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.910 -1.456 -1.603 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.070 -1.789 0.110 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.290 -3.901 -0.371 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.039 -3.690 -2.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 13.221 -2.926 -1.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 12.294 -1.622 -1.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.537 -1.827 -0.325 1.00 0.00 H new ATOM 458 N CYS A 28 4.764 -2.803 -3.670 1.00 0.00 N ATOM 459 CA CYS A 28 4.180 -2.868 -5.004 1.00 0.00 C ATOM 460 C CYS A 28 5.270 -2.811 -6.055 1.00 0.00 C ATOM 461 O CYS A 28 6.477 -2.796 -5.767 1.00 0.00 O ATOM 462 CB CYS A 28 3.146 -1.730 -5.213 1.00 0.00 C ATOM 463 SG CYS A 28 3.578 -0.121 -4.513 1.00 0.00 S ATOM 0 H CYS A 28 4.417 -2.040 -3.089 1.00 0.00 H new ATOM 0 HA CYS A 28 3.652 -3.816 -5.105 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.985 -1.606 -6.284 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.196 -2.047 -4.783 1.00 0.00 H new ATOM 468 N ALA A 29 4.862 -2.733 -7.307 1.00 0.00 N ATOM 469 CA ALA A 29 5.771 -2.474 -8.420 1.00 0.00 C ATOM 470 C ALA A 29 6.375 -1.087 -8.289 1.00 0.00 C ATOM 471 O ALA A 29 7.543 -0.826 -8.593 1.00 0.00 O ATOM 472 CB ALA A 29 4.962 -2.615 -9.719 1.00 0.00 C ATOM 0 H ALA A 29 3.888 -2.847 -7.588 1.00 0.00 H new ATOM 0 HA ALA A 29 6.598 -3.184 -8.424 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.611 -2.428 -10.574 1.00 0.00 H new ATOM 0 HB2 ALA A 29 4.555 -3.624 -9.787 1.00 0.00 H new ATOM 0 HB3 ALA A 29 4.145 -1.894 -9.719 1.00 0.00 H new ATOM 478 N LYS A 30 5.542 -0.146 -7.876 1.00 0.00 N ATOM 479 CA LYS A 30 5.929 1.227 -7.571 1.00 0.00 C ATOM 480 C LYS A 30 7.187 1.359 -6.733 1.00 0.00 C ATOM 481 O LYS A 30 8.233 1.830 -7.192 1.00 0.00 O ATOM 482 CB LYS A 30 4.756 1.906 -6.788 1.00 0.00 C ATOM 483 CG LYS A 30 4.392 3.338 -7.239 1.00 0.00 C ATOM 484 CD LYS A 30 4.849 3.747 -8.640 1.00 0.00 C ATOM 485 CE LYS A 30 5.386 5.185 -8.602 1.00 0.00 C ATOM 486 NZ LYS A 30 5.373 5.750 -9.963 1.00 0.00 N ATOM 0 H LYS A 30 4.546 -0.319 -7.739 1.00 0.00 H new ATOM 0 HA LYS A 30 6.140 1.704 -8.528 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.870 1.279 -6.882 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.017 1.933 -5.730 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.309 3.447 -7.188 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.818 4.040 -6.522 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.624 3.067 -8.995 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.017 3.676 -9.341 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.775 5.795 -7.937 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.400 5.196 -8.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.737 6.724 -9.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.974 5.172 -10.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.399 5.753 -10.328 1.00 0.00 H new ATOM 500 N CYS A 31 7.062 1.021 -5.461 1.00 0.00 N ATOM 501 CA CYS A 31 8.120 1.264 -4.483 1.00 0.00 C ATOM 502 C CYS A 31 9.380 0.517 -4.859 1.00 0.00 C ATOM 503 O CYS A 31 10.495 1.045 -4.752 1.00 0.00 O ATOM 504 CB CYS A 31 7.595 0.916 -3.073 1.00 0.00 C ATOM 505 SG CYS A 31 6.056 1.800 -2.734 1.00 0.00 S ATOM 0 H CYS A 31 6.231 0.573 -5.074 1.00 0.00 H new ATOM 0 HA CYS A 31 8.395 2.319 -4.477 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.429 -0.158 -2.996 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.344 1.177 -2.325 1.00 0.00 H new ATOM 510 N LEU A 32 9.215 -0.692 -5.358 1.00 0.00 N ATOM 511 CA LEU A 32 10.367 -1.492 -5.785 1.00 0.00 C ATOM 512 C LEU A 32 11.163 -0.727 -6.831 1.00 0.00 C ATOM 513 O LEU A 32 12.398 -0.671 -6.806 1.00 0.00 O ATOM 514 CB LEU A 32 9.900 -2.881 -6.298 1.00 0.00 C ATOM 515 CG LEU A 32 10.901 -4.066 -6.241 1.00 0.00 C ATOM 516 CD1 LEU A 32 10.484 -5.245 -7.135 1.00 0.00 C ATOM 517 CD2 LEU A 32 12.306 -3.588 -6.641 1.00 0.00 C ATOM 0 H LEU A 32 8.310 -1.146 -5.481 1.00 0.00 H new ATOM 0 HA LEU A 32 11.025 -1.672 -4.935 1.00 0.00 H new ATOM 0 HB2 LEU A 32 9.016 -3.166 -5.727 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.585 -2.763 -7.335 1.00 0.00 H new ATOM 0 HG LEU A 32 10.903 -4.426 -5.212 1.00 0.00 H new ATOM 0 HD11 LEU A 32 11.222 -6.043 -7.053 1.00 0.00 H new ATOM 0 HD12 LEU A 32 9.511 -5.617 -6.816 1.00 0.00 H new ATOM 0 HD13 LEU A 32 10.423 -4.912 -8.171 1.00 0.00 H new ATOM 0 HD21 LEU A 32 13.001 -4.426 -6.598 1.00 0.00 H new ATOM 0 HD22 LEU A 32 12.280 -3.190 -7.655 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.635 -2.808 -5.954 1.00 0.00 H new ATOM 529 N LYS A 33 10.435 -0.073 -7.716 1.00 0.00 N ATOM 530 CA LYS A 33 11.054 0.611 -8.852 1.00 0.00 C ATOM 531 C LYS A 33 11.812 1.842 -8.397 1.00 0.00 C ATOM 532 O LYS A 33 12.790 2.280 -9.015 1.00 0.00 O ATOM 533 CB LYS A 33 9.972 0.987 -9.899 1.00 0.00 C ATOM 534 CG LYS A 33 9.437 -0.227 -10.698 1.00 0.00 C ATOM 535 CD LYS A 33 8.420 0.119 -11.790 1.00 0.00 C ATOM 536 CE LYS A 33 8.967 -0.333 -13.151 1.00 0.00 C ATOM 537 NZ LYS A 33 10.086 0.541 -13.544 1.00 0.00 N ATOM 0 H LYS A 33 9.419 0.003 -7.677 1.00 0.00 H new ATOM 0 HA LYS A 33 11.770 -0.067 -9.316 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.139 1.473 -9.391 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.389 1.715 -10.595 1.00 0.00 H new ATOM 0 HG2 LYS A 33 10.281 -0.742 -11.157 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.977 -0.928 -10.002 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.468 -0.372 -11.586 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.230 1.192 -11.799 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.303 -1.369 -13.095 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.179 -0.294 -13.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 10.369 0.324 -14.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 9.788 1.535 -13.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 10.892 0.381 -12.907 1.00 0.00 H new ATOM 551 N ASN A 34 11.370 2.411 -7.293 1.00 0.00 N ATOM 552 CA ASN A 34 11.936 3.646 -6.761 1.00 0.00 C ATOM 553 C ASN A 34 12.389 3.495 -5.324 1.00 0.00 C ATOM 554 O ASN A 34 12.300 4.458 -4.547 1.00 0.00 O ATOM 555 CB ASN A 34 10.858 4.772 -6.859 1.00 0.00 C ATOM 556 CG ASN A 34 10.674 5.449 -8.220 1.00 0.00 C ATOM 557 OD1 ASN A 34 11.588 6.028 -8.789 1.00 0.00 O ATOM 558 ND2 ASN A 34 9.504 5.397 -8.798 1.00 0.00 N ATOM 0 H ASN A 34 10.606 2.032 -6.734 1.00 0.00 H new ATOM 0 HA ASN A 34 12.817 3.901 -7.351 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.899 4.348 -6.560 1.00 0.00 H new ATOM 0 HB3 ASN A 34 11.107 5.543 -6.129 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.365 5.835 -9.709 1.00 0.00 H new ATOM 0 HD22 ASN A 34 8.729 4.918 -8.339 1.00 0.00 H new ATOM 565 N ASN A 35 12.821 2.313 -4.933 1.00 0.00 N ATOM 566 CA ASN A 35 13.426 2.063 -3.621 1.00 0.00 C ATOM 567 C ASN A 35 12.773 2.900 -2.530 1.00 0.00 C ATOM 568 O ASN A 35 13.339 3.797 -1.896 1.00 0.00 O ATOM 569 CB ASN A 35 14.965 2.264 -3.706 1.00 0.00 C ATOM 570 CG ASN A 35 15.769 3.487 -3.254 1.00 0.00 C ATOM 571 OD1 ASN A 35 16.893 3.404 -2.744 1.00 0.00 O ATOM 572 ND2 ASN A 35 15.259 4.673 -3.411 1.00 0.00 N ATOM 0 H ASN A 35 12.765 1.480 -5.520 1.00 0.00 H new ATOM 0 HA ASN A 35 13.245 1.026 -3.337 1.00 0.00 H new ATOM 0 HB2 ASN A 35 15.395 1.421 -3.165 1.00 0.00 H new ATOM 0 HB3 ASN A 35 15.215 2.129 -4.758 1.00 0.00 H new ATOM 0 HD21 ASN A 35 15.784 5.497 -3.117 1.00 0.00 H new ATOM 0 HD22 ASN A 35 14.334 4.779 -3.828 1.00 0.00 H new ATOM 579 N TRP A 36 11.519 2.564 -2.256 1.00 0.00 N ATOM 580 CA TRP A 36 10.639 3.350 -1.393 1.00 0.00 C ATOM 581 C TRP A 36 10.262 2.567 -0.158 1.00 0.00 C ATOM 582 O TRP A 36 10.683 1.415 0.039 1.00 0.00 O ATOM 583 CB TRP A 36 9.363 3.716 -2.208 1.00 0.00 C ATOM 584 CG TRP A 36 9.520 4.932 -3.127 1.00 0.00 C ATOM 585 CD1 TRP A 36 10.551 5.890 -3.052 1.00 0.00 C ATOM 586 CD2 TRP A 36 8.722 5.313 -4.185 1.00 0.00 C ATOM 587 NE1 TRP A 36 10.410 6.880 -4.044 1.00 0.00 N ATOM 588 CE2 TRP A 36 9.267 6.502 -4.731 1.00 0.00 C ATOM 589 CE3 TRP A 36 7.576 4.711 -4.766 1.00 0.00 C ATOM 590 CZ2 TRP A 36 8.636 7.128 -5.828 1.00 0.00 C ATOM 591 CZ3 TRP A 36 6.996 5.326 -5.876 1.00 0.00 C ATOM 592 CH2 TRP A 36 7.508 6.525 -6.391 1.00 0.00 C ATOM 0 H TRP A 36 11.076 1.726 -2.631 1.00 0.00 H new ATOM 0 HA TRP A 36 11.153 4.254 -1.067 1.00 0.00 H new ATOM 0 HB2 TRP A 36 9.074 2.856 -2.812 1.00 0.00 H new ATOM 0 HB3 TRP A 36 8.546 3.906 -1.512 1.00 0.00 H new ATOM 0 HD1 TRP A 36 11.349 5.868 -2.325 1.00 0.00 H new ATOM 0 HE1 TRP A 36 11.009 7.687 -4.217 1.00 0.00 H new ATOM 0 HE3 TRP A 36 7.163 3.800 -4.359 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 9.018 8.057 -6.225 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 6.137 4.870 -6.347 1.00 0.00 H new ATOM 0 HH2 TRP A 36 7.023 6.990 -7.236 1.00 0.00 H new ATOM 603 N GLU A 37 9.483 3.178 0.713 1.00 0.00 N ATOM 604 CA GLU A 37 9.024 2.522 1.936 1.00 0.00 C ATOM 605 C GLU A 37 7.552 2.189 1.868 1.00 0.00 C ATOM 606 O GLU A 37 6.716 2.782 2.561 1.00 0.00 O ATOM 607 CB GLU A 37 9.331 3.464 3.134 1.00 0.00 C ATOM 608 CG GLU A 37 9.363 2.828 4.563 1.00 0.00 C ATOM 609 CD GLU A 37 10.058 3.600 5.687 1.00 0.00 C ATOM 610 OE1 GLU A 37 10.254 4.709 5.637 1.00 0.00 O ATOM 611 OE2 GLU A 37 10.416 2.825 6.748 1.00 0.00 O ATOM 0 H GLU A 37 9.149 4.135 0.601 1.00 0.00 H new ATOM 0 HA GLU A 37 9.549 1.575 2.062 1.00 0.00 H new ATOM 0 HB2 GLU A 37 10.298 3.934 2.953 1.00 0.00 H new ATOM 0 HB3 GLU A 37 8.585 4.259 3.136 1.00 0.00 H new ATOM 0 HG2 GLU A 37 8.333 2.650 4.870 1.00 0.00 H new ATOM 0 HG3 GLU A 37 9.845 1.854 4.482 1.00 0.00 H new ATOM 618 N CYS A 38 7.212 1.258 0.997 1.00 0.00 N ATOM 619 CA CYS A 38 5.869 0.694 0.927 1.00 0.00 C ATOM 620 C CYS A 38 5.348 0.358 2.309 1.00 0.00 C ATOM 621 O CYS A 38 5.648 -0.689 2.896 1.00 0.00 O ATOM 622 CB CYS A 38 5.865 -0.531 -0.005 1.00 0.00 C ATOM 623 SG CYS A 38 4.147 -0.997 -0.373 1.00 0.00 S ATOM 0 H CYS A 38 7.860 0.867 0.313 1.00 0.00 H new ATOM 0 HA CYS A 38 5.192 1.438 0.508 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.398 -0.302 -0.928 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.387 -1.363 0.467 1.00 0.00 H new ATOM 628 N ARG A 39 4.568 1.271 2.856 1.00 0.00 N ATOM 629 CA ARG A 39 4.078 1.165 4.226 1.00 0.00 C ATOM 630 C ARG A 39 2.656 0.663 4.288 1.00 0.00 C ATOM 631 O ARG A 39 1.680 1.424 4.282 1.00 0.00 O ATOM 632 CB ARG A 39 4.216 2.554 4.913 1.00 0.00 C ATOM 633 CG ARG A 39 5.571 2.744 5.664 1.00 0.00 C ATOM 634 CD ARG A 39 6.160 4.142 5.446 1.00 0.00 C ATOM 635 NE ARG A 39 7.007 4.490 6.615 1.00 0.00 N ATOM 636 CZ ARG A 39 6.582 4.614 7.865 1.00 0.00 C ATOM 637 NH1 ARG A 39 5.350 4.441 8.241 1.00 0.00 N ATOM 638 NH2 ARG A 39 7.452 4.928 8.759 1.00 0.00 N ATOM 0 H ARG A 39 4.254 2.109 2.367 1.00 0.00 H new ATOM 0 HA ARG A 39 4.681 0.428 4.757 1.00 0.00 H new ATOM 0 HB2 ARG A 39 4.114 3.335 4.160 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.396 2.684 5.620 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.420 2.577 6.731 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.283 1.994 5.321 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.752 4.164 4.531 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.361 4.874 5.327 1.00 0.00 H new ATOM 0 HE ARG A 39 8.000 4.647 6.442 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.637 4.193 7.555 1.00 0.00 H new ATOM 0 HH12 ARG A 39 5.096 4.553 9.222 1.00 0.00 H new ATOM 0 HH21 ARG A 39 8.426 5.071 8.494 1.00 0.00 H new ATOM 0 HH22 ARG A 39 7.167 5.034 9.733 1.00 0.00 H new ATOM 652 N TYR A 40 2.511 -0.646 4.400 1.00 0.00 N ATOM 653 CA TYR A 40 1.226 -1.269 4.722 1.00 0.00 C ATOM 654 C TYR A 40 1.231 -1.658 6.193 1.00 0.00 C ATOM 655 O TYR A 40 1.850 -2.676 6.558 1.00 0.00 O ATOM 656 CB TYR A 40 0.930 -2.565 3.912 1.00 0.00 C ATOM 657 CG TYR A 40 1.002 -2.523 2.383 1.00 0.00 C ATOM 658 CD1 TYR A 40 0.092 -1.804 1.602 1.00 0.00 C ATOM 659 CD2 TYR A 40 1.899 -3.400 1.757 1.00 0.00 C ATOM 660 CE1 TYR A 40 0.073 -1.961 0.220 1.00 0.00 C ATOM 661 CE2 TYR A 40 1.877 -3.556 0.369 1.00 0.00 C ATOM 662 CZ TYR A 40 0.910 -2.902 -0.388 1.00 0.00 C ATOM 663 OH TYR A 40 0.769 -3.191 -1.714 1.00 0.00 O ATOM 0 H TYR A 40 3.274 -1.310 4.272 1.00 0.00 H new ATOM 0 HA TYR A 40 0.460 -0.535 4.471 1.00 0.00 H new ATOM 0 HB2 TYR A 40 1.627 -3.331 4.252 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -0.071 -2.901 4.184 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -0.600 -1.123 2.074 1.00 0.00 H new ATOM 0 HD2 TYR A 40 2.609 -3.957 2.350 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -0.588 -1.356 -0.383 1.00 0.00 H new ATOM 0 HE2 TYR A 40 2.610 -4.184 -0.116 1.00 0.00 H new ATOM 0 HH TYR A 40 1.431 -3.865 -1.974 1.00 0.00 H new ATOM 673 N SER A 41 0.548 -0.905 7.035 1.00 0.00 N ATOM 674 CA SER A 41 0.664 -1.118 8.482 1.00 0.00 C ATOM 675 C SER A 41 -0.581 -0.732 9.244 1.00 0.00 C ATOM 676 O SER A 41 -1.179 -1.532 9.970 1.00 0.00 O ATOM 677 CB SER A 41 1.909 -0.372 9.033 1.00 0.00 C ATOM 678 OG SER A 41 2.574 0.422 8.045 1.00 0.00 O ATOM 0 H SER A 41 -0.083 -0.153 6.759 1.00 0.00 H new ATOM 0 HA SER A 41 0.788 -2.190 8.636 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.604 0.269 9.860 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.612 -1.101 9.437 1.00 0.00 H new ATOM 0 HG SER A 41 3.347 0.868 8.450 1.00 0.00 H new ATOM 684 N PRO A 42 -0.989 0.513 9.098 1.00 0.00 N ATOM 685 CA PRO A 42 -2.172 1.174 9.805 1.00 0.00 C ATOM 686 C PRO A 42 -3.342 0.264 10.087 1.00 0.00 C ATOM 687 O PRO A 42 -3.547 -0.194 11.224 1.00 0.00 O ATOM 688 CB PRO A 42 -2.620 2.287 8.864 1.00 0.00 C ATOM 689 CG PRO A 42 -1.255 2.800 8.375 1.00 0.00 C ATOM 690 CD PRO A 42 -0.390 1.544 8.217 1.00 0.00 C ATOM 0 HA PRO A 42 -1.846 1.511 10.789 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -3.241 1.917 8.048 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -3.194 3.059 9.377 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -1.350 3.335 7.430 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -0.815 3.494 9.091 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -0.377 1.209 7.180 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.643 1.745 8.500 1.00 0.00 H new ATOM 698 N LYS A 43 -4.117 -0.047 9.065 1.00 0.00 N ATOM 699 CA LYS A 43 -5.365 -0.786 9.242 1.00 0.00 C ATOM 700 C LYS A 43 -6.216 -0.153 10.317 1.00 0.00 C ATOM 701 O LYS A 43 -6.024 1.041 10.709 1.00 0.00 O ATOM 702 CB LYS A 43 -5.048 -2.268 9.587 1.00 0.00 C ATOM 703 CG LYS A 43 -5.841 -3.285 8.727 1.00 0.00 C ATOM 704 CD LYS A 43 -6.592 -4.358 9.521 1.00 0.00 C ATOM 705 CE LYS A 43 -8.039 -3.899 9.745 1.00 0.00 C ATOM 706 NZ LYS A 43 -8.800 -4.045 8.491 1.00 0.00 N ATOM 707 OXT LYS A 43 -7.132 -0.882 10.809 1.00 0.00 O ATOM 0 H LYS A 43 -3.908 0.199 8.098 1.00 0.00 H new ATOM 0 HA LYS A 43 -5.931 -0.753 8.311 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -3.981 -2.444 9.452 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -5.270 -2.443 10.640 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -6.559 -2.739 8.115 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -5.149 -3.778 8.044 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -6.578 -5.304 8.980 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -6.100 -4.530 10.478 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -8.502 -4.491 10.535 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -8.056 -2.860 10.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -9.811 -4.152 8.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -8.661 -3.201 7.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -8.466 -4.886 7.978 1.00 0.00 H new TER 721 LYS A 43 HETATM 722 CD CD A 44 1.469 0.878 -3.455 1.00 0.00 CD HETATM 723 CD CD A 45 3.924 0.691 -2.265 1.00 0.00 CD