USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=7 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 -110:sc= -0.797 (180deg=-1.42) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0.47 (180deg=0.47) USER MOD Single : A 3 MET CE :methyl -160:sc= -0.92 (180deg=-1.96) 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 11 ASN : amide:sc= -1.52! C(o=-1.5!,f=-2.5!) USER MOD Single : A 12 MET CE :methyl -136:sc= -6.28! (180deg=-8.51!) USER MOD Single : A 14 LYS NZ :NH3+ 169:sc= -0.0051 (180deg=-0.161) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0.387 K(o=0.39,f=-1.9!) USER MOD Single : A 25 LYS NZ :NH3+ -134:sc= -0.989 (180deg=-3.3!) USER MOD Single : A 30 GLN : amide:sc= -0.51 K(o=-0.51,f=-5.4!) USER MOD Single : A 34 ASN : amide:sc= -6.43! K(o=-6.4!,f=-0.94) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.666 -0.118 -0.255 1.00 0.00 N ATOM 2 CA MET A 1 1.852 -0.062 -1.122 1.00 0.00 C ATOM 3 C MET A 1 2.349 1.380 -1.302 1.00 0.00 C ATOM 4 O MET A 1 1.649 2.350 -1.011 1.00 0.00 O ATOM 5 CB MET A 1 1.554 -0.715 -2.501 1.00 0.00 C ATOM 6 CG MET A 1 0.092 -0.586 -2.996 1.00 0.00 C ATOM 7 SD MET A 1 -0.564 1.104 -2.977 1.00 0.00 S ATOM 8 CE MET A 1 0.481 1.871 -4.236 1.00 0.00 C ATOM 0 H1 MET A 1 0.356 -1.106 -0.154 1.00 0.00 H new ATOM 0 H2 MET A 1 0.902 0.268 0.681 1.00 0.00 H new ATOM 0 H3 MET A 1 -0.100 0.444 -0.678 1.00 0.00 H new ATOM 0 HA MET A 1 2.646 -0.628 -0.634 1.00 0.00 H new ATOM 0 HB2 MET A 1 2.212 -0.268 -3.246 1.00 0.00 H new ATOM 0 HB3 MET A 1 1.809 -1.773 -2.445 1.00 0.00 H new ATOM 0 HG2 MET A 1 0.031 -0.974 -4.013 1.00 0.00 H new ATOM 0 HG3 MET A 1 -0.545 -1.216 -2.375 1.00 0.00 H new ATOM 0 HE1 MET A 1 1.167 2.573 -3.761 1.00 0.00 H new ATOM 0 HE2 MET A 1 1.051 1.100 -4.754 1.00 0.00 H new ATOM 0 HE3 MET A 1 -0.144 2.403 -4.953 1.00 0.00 H new ATOM 20 N CYS A 2 3.583 1.511 -1.787 1.00 0.00 N ATOM 21 CA CYS A 2 4.210 2.817 -2.065 1.00 0.00 C ATOM 22 C CYS A 2 3.814 3.281 -3.471 1.00 0.00 C ATOM 23 O CYS A 2 3.523 4.452 -3.709 1.00 0.00 O ATOM 24 CB CYS A 2 5.744 2.675 -1.945 1.00 0.00 C ATOM 25 SG CYS A 2 6.603 4.268 -1.997 1.00 0.00 S ATOM 0 H CYS A 2 4.184 0.715 -2.001 1.00 0.00 H new ATOM 0 HA CYS A 2 3.869 3.562 -1.346 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.985 2.168 -1.011 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.110 2.043 -2.754 1.00 0.00 H new ATOM 30 N MET A 3 3.786 2.327 -4.405 1.00 0.00 N ATOM 31 CA MET A 3 3.380 2.577 -5.803 1.00 0.00 C ATOM 32 C MET A 3 3.092 1.218 -6.484 1.00 0.00 C ATOM 33 O MET A 3 2.985 0.206 -5.787 1.00 0.00 O ATOM 34 CB MET A 3 4.502 3.378 -6.520 1.00 0.00 C ATOM 35 CG MET A 3 5.748 2.557 -6.910 1.00 0.00 C ATOM 36 SD MET A 3 6.955 3.568 -7.802 1.00 0.00 S ATOM 37 CE MET A 3 7.640 2.322 -8.922 1.00 0.00 C ATOM 0 H MET A 3 4.043 1.357 -4.220 1.00 0.00 H new ATOM 0 HA MET A 3 2.470 3.174 -5.853 1.00 0.00 H new ATOM 0 HB2 MET A 3 4.086 3.828 -7.422 1.00 0.00 H new ATOM 0 HB3 MET A 3 4.814 4.196 -5.871 1.00 0.00 H new ATOM 0 HG2 MET A 3 6.209 2.145 -6.012 1.00 0.00 H new ATOM 0 HG3 MET A 3 5.449 1.713 -7.531 1.00 0.00 H new ATOM 0 HE1 MET A 3 8.612 2.655 -9.286 1.00 0.00 H new ATOM 0 HE2 MET A 3 7.756 1.378 -8.389 1.00 0.00 H new ATOM 0 HE3 MET A 3 6.965 2.181 -9.766 1.00 0.00 H new ATOM 47 N PRO A 4 2.875 1.121 -7.804 1.00 0.00 N ATOM 48 CA PRO A 4 2.761 -0.186 -8.477 1.00 0.00 C ATOM 49 C PRO A 4 4.109 -0.728 -8.976 1.00 0.00 C ATOM 50 O PRO A 4 5.093 0.005 -9.097 1.00 0.00 O ATOM 51 CB PRO A 4 1.836 0.140 -9.654 1.00 0.00 C ATOM 52 CG PRO A 4 2.295 1.534 -10.066 1.00 0.00 C ATOM 53 CD PRO A 4 2.589 2.234 -8.726 1.00 0.00 C ATOM 0 HA PRO A 4 2.394 -0.967 -7.811 1.00 0.00 H new ATOM 0 HB2 PRO A 4 1.946 -0.579 -10.466 1.00 0.00 H new ATOM 0 HB3 PRO A 4 0.787 0.130 -9.359 1.00 0.00 H new ATOM 0 HG2 PRO A 4 3.182 1.493 -10.699 1.00 0.00 H new ATOM 0 HG3 PRO A 4 1.524 2.058 -10.631 1.00 0.00 H new ATOM 0 HD2 PRO A 4 3.437 2.914 -8.807 1.00 0.00 H new ATOM 0 HD3 PRO A 4 1.738 2.825 -8.388 1.00 0.00 H new ATOM 61 N CYS A 5 4.160 -2.026 -9.274 1.00 0.00 N ATOM 62 CA CYS A 5 5.368 -2.654 -9.842 1.00 0.00 C ATOM 63 C CYS A 5 5.105 -3.318 -11.195 1.00 0.00 C ATOM 64 O CYS A 5 4.130 -4.047 -11.383 1.00 0.00 O ATOM 65 CB CYS A 5 5.916 -3.708 -8.861 1.00 0.00 C ATOM 66 SG CYS A 5 7.053 -3.017 -7.638 1.00 0.00 S ATOM 0 H CYS A 5 3.381 -2.670 -9.134 1.00 0.00 H new ATOM 0 HA CYS A 5 6.097 -1.859 -10.000 1.00 0.00 H new ATOM 0 HB2 CYS A 5 5.082 -4.183 -8.345 1.00 0.00 H new ATOM 0 HB3 CYS A 5 6.428 -4.488 -9.424 1.00 0.00 H new ATOM 71 N PHE A 6 5.996 -3.051 -12.149 1.00 0.00 N ATOM 72 CA PHE A 6 5.998 -3.732 -13.456 1.00 0.00 C ATOM 73 C PHE A 6 7.425 -4.193 -13.769 1.00 0.00 C ATOM 74 O PHE A 6 8.245 -3.418 -14.269 1.00 0.00 O ATOM 75 CB PHE A 6 5.467 -2.802 -14.574 1.00 0.00 C ATOM 76 CG PHE A 6 4.047 -2.432 -14.420 1.00 0.00 C ATOM 77 CD1 PHE A 6 3.645 -1.557 -13.405 1.00 0.00 C ATOM 78 CD2 PHE A 6 3.086 -3.014 -15.252 1.00 0.00 C ATOM 79 CE1 PHE A 6 2.291 -1.268 -13.225 1.00 0.00 C ATOM 80 CE2 PHE A 6 1.731 -2.727 -15.069 1.00 0.00 C ATOM 81 CZ PHE A 6 1.333 -1.854 -14.055 1.00 0.00 C ATOM 0 H PHE A 6 6.738 -2.359 -12.044 1.00 0.00 H new ATOM 0 HA PHE A 6 5.333 -4.595 -13.411 1.00 0.00 H new ATOM 0 HB2 PHE A 6 6.069 -1.893 -14.594 1.00 0.00 H new ATOM 0 HB3 PHE A 6 5.602 -3.294 -15.537 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.383 -1.104 -12.760 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.392 -3.688 -16.039 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.984 -0.590 -12.442 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.991 -3.181 -15.712 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.286 -1.632 -13.913 1.00 0.00 H new ATOM 91 N THR A 7 7.742 -5.439 -13.394 1.00 0.00 N ATOM 92 CA THR A 7 9.073 -6.046 -13.622 1.00 0.00 C ATOM 93 C THR A 7 9.328 -6.437 -15.099 1.00 0.00 C ATOM 94 O THR A 7 9.799 -7.529 -15.420 1.00 0.00 O ATOM 95 CB THR A 7 9.226 -7.271 -12.682 1.00 0.00 C ATOM 96 OG1 THR A 7 8.222 -8.242 -12.994 1.00 0.00 O ATOM 97 CG2 THR A 7 9.122 -6.899 -11.188 1.00 0.00 C ATOM 0 H THR A 7 7.086 -6.061 -12.922 1.00 0.00 H new ATOM 0 HA THR A 7 9.829 -5.295 -13.392 1.00 0.00 H new ATOM 0 HB THR A 7 10.224 -7.676 -12.848 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.320 -9.016 -12.401 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.237 -7.797 -10.581 1.00 0.00 H new ATOM 0 HG22 THR A 7 9.907 -6.187 -10.935 1.00 0.00 H new ATOM 0 HG23 THR A 7 8.148 -6.450 -10.992 1.00 0.00 H new ATOM 105 N THR A 8 8.989 -5.529 -16.009 1.00 0.00 N ATOM 106 CA THR A 8 9.338 -5.626 -17.435 1.00 0.00 C ATOM 107 C THR A 8 10.604 -4.798 -17.693 1.00 0.00 C ATOM 108 O THR A 8 11.499 -5.202 -18.435 1.00 0.00 O ATOM 109 CB THR A 8 8.147 -5.132 -18.296 1.00 0.00 C ATOM 110 OG1 THR A 8 8.489 -5.225 -19.682 1.00 0.00 O ATOM 111 CG2 THR A 8 7.698 -3.686 -17.981 1.00 0.00 C ATOM 0 H THR A 8 8.456 -4.690 -15.780 1.00 0.00 H new ATOM 0 HA THR A 8 9.540 -6.661 -17.710 1.00 0.00 H new ATOM 0 HB THR A 8 7.305 -5.779 -18.050 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.736 -4.914 -20.226 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.861 -3.416 -18.625 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.389 -3.620 -16.938 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.527 -3.001 -18.158 1.00 0.00 H new ATOM 119 N ASP A 9 10.683 -3.629 -17.050 1.00 0.00 N ATOM 120 CA ASP A 9 11.800 -2.695 -17.266 1.00 0.00 C ATOM 121 C ASP A 9 12.910 -2.998 -16.245 1.00 0.00 C ATOM 122 O ASP A 9 12.642 -3.066 -15.044 1.00 0.00 O ATOM 123 CB ASP A 9 11.280 -1.254 -17.033 1.00 0.00 C ATOM 124 CG ASP A 9 12.220 -0.189 -17.623 1.00 0.00 C ATOM 125 OD1 ASP A 9 13.425 -0.245 -17.390 1.00 0.00 O ATOM 126 OD2 ASP A 9 11.732 0.712 -18.299 1.00 0.00 O ATOM 0 H ASP A 9 9.990 -3.304 -16.376 1.00 0.00 H new ATOM 0 HA ASP A 9 12.193 -2.799 -18.278 1.00 0.00 H new ATOM 0 HB2 ASP A 9 10.292 -1.150 -17.481 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.165 -1.081 -15.963 1.00 0.00 H new ATOM 131 N PRO A 10 14.170 -3.169 -16.672 1.00 0.00 N ATOM 132 CA PRO A 10 15.303 -3.441 -15.763 1.00 0.00 C ATOM 133 C PRO A 10 15.592 -2.298 -14.776 1.00 0.00 C ATOM 134 O PRO A 10 16.407 -2.438 -13.864 1.00 0.00 O ATOM 135 CB PRO A 10 16.487 -3.665 -16.721 1.00 0.00 C ATOM 136 CG PRO A 10 16.110 -2.859 -17.956 1.00 0.00 C ATOM 137 CD PRO A 10 14.602 -3.115 -18.078 1.00 0.00 C ATOM 0 HA PRO A 10 15.096 -4.292 -15.115 1.00 0.00 H new ATOM 0 HB2 PRO A 10 17.424 -3.317 -16.287 1.00 0.00 H new ATOM 0 HB3 PRO A 10 16.617 -4.721 -16.957 1.00 0.00 H new ATOM 0 HG2 PRO A 10 16.332 -1.799 -17.831 1.00 0.00 H new ATOM 0 HG3 PRO A 10 16.651 -3.196 -18.840 1.00 0.00 H new ATOM 0 HD2 PRO A 10 14.099 -2.319 -18.626 1.00 0.00 H new ATOM 0 HD3 PRO A 10 14.390 -4.046 -18.603 1.00 0.00 H new ATOM 145 N ASN A 11 14.913 -1.161 -14.943 1.00 0.00 N ATOM 146 CA ASN A 11 15.077 0.010 -14.069 1.00 0.00 C ATOM 147 C ASN A 11 13.804 0.277 -13.250 1.00 0.00 C ATOM 148 O ASN A 11 13.843 1.056 -12.299 1.00 0.00 O ATOM 149 CB ASN A 11 15.475 1.221 -14.964 1.00 0.00 C ATOM 150 CG ASN A 11 14.469 2.381 -14.916 1.00 0.00 C ATOM 151 OD1 ASN A 11 14.558 3.276 -14.077 1.00 0.00 O ATOM 152 ND2 ASN A 11 13.472 2.370 -15.794 1.00 0.00 N ATOM 0 H ASN A 11 14.231 -1.023 -15.689 1.00 0.00 H new ATOM 0 HA ASN A 11 15.865 -0.168 -13.337 1.00 0.00 H new ATOM 0 HB2 ASN A 11 16.453 1.587 -14.651 1.00 0.00 H new ATOM 0 HB3 ASN A 11 15.576 0.882 -15.995 1.00 0.00 H new ATOM 0 HD21 ASN A 11 12.769 3.109 -15.777 1.00 0.00 H new ATOM 0 HD22 ASN A 11 13.409 1.622 -16.485 1.00 0.00 H new ATOM 159 N MET A 12 12.658 -0.333 -13.588 1.00 0.00 N ATOM 160 CA MET A 12 11.450 -0.146 -12.757 1.00 0.00 C ATOM 161 C MET A 12 11.749 -0.581 -11.320 1.00 0.00 C ATOM 162 O MET A 12 11.359 0.082 -10.368 1.00 0.00 O ATOM 163 CB MET A 12 10.233 -0.936 -13.269 1.00 0.00 C ATOM 164 CG MET A 12 8.887 -0.303 -12.831 1.00 0.00 C ATOM 165 SD MET A 12 8.707 0.103 -11.081 1.00 0.00 S ATOM 166 CE MET A 12 8.789 -1.567 -10.395 1.00 0.00 C ATOM 0 H MET A 12 12.538 -0.939 -14.399 1.00 0.00 H new ATOM 0 HA MET A 12 11.196 0.913 -12.807 1.00 0.00 H new ATOM 0 HB2 MET A 12 10.269 -0.988 -14.357 1.00 0.00 H new ATOM 0 HB3 MET A 12 10.287 -1.960 -12.899 1.00 0.00 H new ATOM 0 HG2 MET A 12 8.737 0.609 -13.408 1.00 0.00 H new ATOM 0 HG3 MET A 12 8.085 -0.988 -13.105 1.00 0.00 H new ATOM 0 HE1 MET A 12 8.017 -1.687 -9.635 1.00 0.00 H new ATOM 0 HE2 MET A 12 8.631 -2.295 -11.190 1.00 0.00 H new ATOM 0 HE3 MET A 12 9.769 -1.728 -9.945 1.00 0.00 H new ATOM 176 N ALA A 13 12.458 -1.700 -11.149 1.00 0.00 N ATOM 177 CA ALA A 13 12.837 -2.178 -9.802 1.00 0.00 C ATOM 178 C ALA A 13 13.548 -1.061 -9.014 1.00 0.00 C ATOM 179 O ALA A 13 13.363 -0.912 -7.806 1.00 0.00 O ATOM 180 CB ALA A 13 13.792 -3.379 -9.946 1.00 0.00 C ATOM 0 H ALA A 13 12.782 -2.292 -11.914 1.00 0.00 H new ATOM 0 HA ALA A 13 11.936 -2.472 -9.263 1.00 0.00 H new ATOM 0 HB1 ALA A 13 14.077 -3.738 -8.957 1.00 0.00 H new ATOM 0 HB2 ALA A 13 13.291 -4.179 -10.492 1.00 0.00 H new ATOM 0 HB3 ALA A 13 14.684 -3.071 -10.491 1.00 0.00 H new ATOM 186 N LYS A 14 14.345 -0.245 -9.713 1.00 0.00 N ATOM 187 CA LYS A 14 15.024 0.909 -9.098 1.00 0.00 C ATOM 188 C LYS A 14 13.995 1.980 -8.708 1.00 0.00 C ATOM 189 O LYS A 14 14.083 2.578 -7.639 1.00 0.00 O ATOM 190 CB LYS A 14 16.041 1.518 -10.093 1.00 0.00 C ATOM 191 CG LYS A 14 17.059 0.487 -10.633 1.00 0.00 C ATOM 192 CD LYS A 14 18.043 1.086 -11.663 1.00 0.00 C ATOM 193 CE LYS A 14 18.951 2.197 -11.090 1.00 0.00 C ATOM 194 NZ LYS A 14 19.764 1.666 -9.985 1.00 0.00 N ATOM 0 H LYS A 14 14.538 -0.360 -10.708 1.00 0.00 H new ATOM 0 HA LYS A 14 15.549 0.568 -8.205 1.00 0.00 H new ATOM 0 HB2 LYS A 14 15.500 1.958 -10.931 1.00 0.00 H new ATOM 0 HB3 LYS A 14 16.580 2.328 -9.601 1.00 0.00 H new ATOM 0 HG2 LYS A 14 17.624 0.073 -9.798 1.00 0.00 H new ATOM 0 HG3 LYS A 14 16.519 -0.340 -11.094 1.00 0.00 H new ATOM 0 HD2 LYS A 14 18.670 0.287 -12.059 1.00 0.00 H new ATOM 0 HD3 LYS A 14 17.475 1.491 -12.501 1.00 0.00 H new ATOM 0 HE2 LYS A 14 19.600 2.588 -11.874 1.00 0.00 H new ATOM 0 HE3 LYS A 14 18.342 3.029 -10.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 20.498 2.358 -9.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 19.155 1.487 -9.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 20.215 0.777 -10.282 1.00 0.00 H new ATOM 208 N LYS A 15 13.022 2.242 -9.586 1.00 0.00 N ATOM 209 CA LYS A 15 11.930 3.197 -9.297 1.00 0.00 C ATOM 210 C LYS A 15 11.093 2.787 -8.074 1.00 0.00 C ATOM 211 O LYS A 15 10.769 3.626 -7.235 1.00 0.00 O ATOM 212 CB LYS A 15 11.005 3.340 -10.523 1.00 0.00 C ATOM 213 CG LYS A 15 11.725 3.930 -11.753 1.00 0.00 C ATOM 214 CD LYS A 15 10.772 4.101 -12.953 1.00 0.00 C ATOM 215 CE LYS A 15 11.466 4.772 -14.155 1.00 0.00 C ATOM 216 NZ LYS A 15 10.523 4.872 -15.277 1.00 0.00 N ATOM 0 H LYS A 15 12.962 1.808 -10.507 1.00 0.00 H new ATOM 0 HA LYS A 15 12.403 4.152 -9.070 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.598 2.362 -10.781 1.00 0.00 H new ATOM 0 HB3 LYS A 15 10.160 3.978 -10.262 1.00 0.00 H new ATOM 0 HG2 LYS A 15 12.156 4.896 -11.492 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.552 3.278 -12.036 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.390 3.125 -13.254 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.913 4.700 -12.650 1.00 0.00 H new ATOM 0 HE2 LYS A 15 11.821 5.764 -13.876 1.00 0.00 H new ATOM 0 HE3 LYS A 15 12.340 4.193 -14.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.993 5.325 -16.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.205 3.920 -15.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.702 5.442 -14.990 1.00 0.00 H new ATOM 230 N CYS A 16 10.722 1.509 -7.954 1.00 0.00 N ATOM 231 CA CYS A 16 10.051 1.027 -6.728 1.00 0.00 C ATOM 232 C CYS A 16 10.923 1.226 -5.479 1.00 0.00 C ATOM 233 O CYS A 16 10.422 1.608 -4.418 1.00 0.00 O ATOM 234 CB CYS A 16 9.692 -0.465 -6.880 1.00 0.00 C ATOM 235 SG CYS A 16 9.086 -1.181 -5.332 1.00 0.00 S ATOM 0 H CYS A 16 10.868 0.797 -8.670 1.00 0.00 H new ATOM 0 HA CYS A 16 9.143 1.616 -6.596 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.932 -0.577 -7.653 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.571 -1.017 -7.214 1.00 0.00 H new ATOM 240 N ARG A 17 12.231 0.981 -5.581 1.00 0.00 N ATOM 241 CA ARG A 17 13.141 1.286 -4.462 1.00 0.00 C ATOM 242 C ARG A 17 13.056 2.768 -4.074 1.00 0.00 C ATOM 243 O ARG A 17 12.810 3.106 -2.917 1.00 0.00 O ATOM 244 CB ARG A 17 14.600 0.949 -4.868 1.00 0.00 C ATOM 245 CG ARG A 17 15.183 -0.240 -4.081 1.00 0.00 C ATOM 246 CD ARG A 17 16.683 -0.477 -4.353 1.00 0.00 C ATOM 247 NE ARG A 17 17.165 -1.616 -3.546 1.00 0.00 N ATOM 248 CZ ARG A 17 17.397 -1.515 -2.233 1.00 0.00 C ATOM 249 NH1 ARG A 17 17.219 -0.367 -1.583 1.00 0.00 N ATOM 250 NH2 ARG A 17 17.806 -2.584 -1.557 1.00 0.00 N ATOM 0 H ARG A 17 12.681 0.582 -6.404 1.00 0.00 H new ATOM 0 HA ARG A 17 12.842 0.682 -3.605 1.00 0.00 H new ATOM 0 HB2 ARG A 17 14.632 0.723 -5.934 1.00 0.00 H new ATOM 0 HB3 ARG A 17 15.228 1.826 -4.709 1.00 0.00 H new ATOM 0 HG2 ARG A 17 15.037 -0.067 -3.015 1.00 0.00 H new ATOM 0 HG3 ARG A 17 14.628 -1.143 -4.336 1.00 0.00 H new ATOM 0 HD2 ARG A 17 16.842 -0.677 -5.413 1.00 0.00 H new ATOM 0 HD3 ARG A 17 17.252 0.420 -4.109 1.00 0.00 H new ATOM 0 HE ARG A 17 17.327 -2.512 -4.007 1.00 0.00 H new ATOM 0 HH11 ARG A 17 16.899 0.460 -2.087 1.00 0.00 H new ATOM 0 HH12 ARG A 17 17.403 -0.314 -0.581 1.00 0.00 H new ATOM 0 HH21 ARG A 17 17.940 -3.472 -2.040 1.00 0.00 H new ATOM 0 HH22 ARG A 17 17.985 -2.516 -0.555 1.00 0.00 H new ATOM 264 N ASP A 18 13.200 3.651 -5.061 1.00 0.00 N ATOM 265 CA ASP A 18 13.183 5.109 -4.850 1.00 0.00 C ATOM 266 C ASP A 18 11.878 5.567 -4.187 1.00 0.00 C ATOM 267 O ASP A 18 11.890 6.447 -3.328 1.00 0.00 O ATOM 268 CB ASP A 18 13.363 5.787 -6.228 1.00 0.00 C ATOM 269 CG ASP A 18 13.459 7.313 -6.089 1.00 0.00 C ATOM 270 OD1 ASP A 18 12.425 7.964 -5.932 1.00 0.00 O ATOM 271 OD2 ASP A 18 14.572 7.835 -6.131 1.00 0.00 O ATOM 0 H ASP A 18 13.333 3.380 -6.035 1.00 0.00 H new ATOM 0 HA ASP A 18 13.992 5.392 -4.176 1.00 0.00 H new ATOM 0 HB2 ASP A 18 14.264 5.406 -6.709 1.00 0.00 H new ATOM 0 HB3 ASP A 18 12.524 5.530 -6.875 1.00 0.00 H new ATOM 276 N CYS A 19 10.745 4.967 -4.564 1.00 0.00 N ATOM 277 CA CYS A 19 9.455 5.270 -3.918 1.00 0.00 C ATOM 278 C CYS A 19 9.556 5.093 -2.395 1.00 0.00 C ATOM 279 O CYS A 19 9.135 5.971 -1.642 1.00 0.00 O ATOM 280 CB CYS A 19 8.352 4.357 -4.505 1.00 0.00 C ATOM 281 SG CYS A 19 6.684 4.800 -3.944 1.00 0.00 S ATOM 0 H CYS A 19 10.690 4.272 -5.308 1.00 0.00 H new ATOM 0 HA CYS A 19 9.195 6.310 -4.116 1.00 0.00 H new ATOM 0 HB2 CYS A 19 8.388 4.408 -5.593 1.00 0.00 H new ATOM 0 HB3 CYS A 19 8.559 3.323 -4.228 1.00 0.00 H new ATOM 286 N CYS A 20 10.124 3.976 -1.922 1.00 0.00 N ATOM 287 CA CYS A 20 10.366 3.799 -0.472 1.00 0.00 C ATOM 288 C CYS A 20 11.614 4.575 0.012 1.00 0.00 C ATOM 289 O CYS A 20 12.369 4.114 0.871 1.00 0.00 O ATOM 290 CB CYS A 20 10.596 2.303 -0.168 1.00 0.00 C ATOM 291 SG CYS A 20 10.566 2.006 1.625 1.00 0.00 S ATOM 0 H CYS A 20 10.422 3.192 -2.503 1.00 0.00 H new ATOM 0 HA CYS A 20 9.489 4.184 0.048 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.826 1.704 -0.655 1.00 0.00 H new ATOM 0 HB3 CYS A 20 11.554 1.985 -0.579 1.00 0.00 H new ATOM 296 N GLY A 21 11.885 5.752 -0.552 1.00 0.00 N ATOM 297 CA GLY A 21 13.029 6.571 -0.111 1.00 0.00 C ATOM 298 C GLY A 21 14.346 5.885 -0.484 1.00 0.00 C ATOM 299 O GLY A 21 15.324 5.935 0.263 1.00 0.00 O ATOM 0 H GLY A 21 11.338 6.162 -1.309 1.00 0.00 H new ATOM 0 HA2 GLY A 21 12.980 7.556 -0.574 1.00 0.00 H new ATOM 0 HA3 GLY A 21 12.982 6.723 0.967 1.00 0.00 H new ATOM 303 N GLY A 22 14.366 5.206 -1.633 1.00 0.00 N ATOM 304 CA GLY A 22 15.551 4.431 -2.036 1.00 0.00 C ATOM 305 C GLY A 22 15.414 2.940 -1.723 1.00 0.00 C ATOM 306 O GLY A 22 15.978 2.109 -2.433 1.00 0.00 O ATOM 0 H GLY A 22 13.590 5.174 -2.295 1.00 0.00 H new ATOM 0 HA2 GLY A 22 15.718 4.560 -3.105 1.00 0.00 H new ATOM 0 HA3 GLY A 22 16.430 4.826 -1.526 1.00 0.00 H new ATOM 310 N ASN A 23 14.671 2.580 -0.666 1.00 0.00 N ATOM 311 CA ASN A 23 14.769 1.234 -0.070 1.00 0.00 C ATOM 312 C ASN A 23 13.450 0.469 -0.108 1.00 0.00 C ATOM 313 O ASN A 23 12.786 0.245 0.904 1.00 0.00 O ATOM 314 CB ASN A 23 15.333 1.350 1.361 1.00 0.00 C ATOM 315 CG ASN A 23 16.850 1.530 1.277 1.00 0.00 C ATOM 316 OD1 ASN A 23 17.607 0.560 1.254 1.00 0.00 O ATOM 317 ND2 ASN A 23 17.323 2.769 1.173 1.00 0.00 N ATOM 0 H ASN A 23 13.999 3.195 -0.207 1.00 0.00 H new ATOM 0 HA ASN A 23 15.456 0.644 -0.676 1.00 0.00 H new ATOM 0 HB2 ASN A 23 14.880 2.196 1.878 1.00 0.00 H new ATOM 0 HB3 ASN A 23 15.090 0.457 1.937 1.00 0.00 H new ATOM 0 HD21 ASN A 23 18.326 2.925 1.072 1.00 0.00 H new ATOM 0 HD22 ASN A 23 16.683 3.563 1.194 1.00 0.00 H new ATOM 324 N GLY A 24 13.073 0.073 -1.320 1.00 0.00 N ATOM 325 CA GLY A 24 11.859 -0.725 -1.556 1.00 0.00 C ATOM 326 C GLY A 24 12.138 -1.954 -2.430 1.00 0.00 C ATOM 327 O GLY A 24 13.263 -2.217 -2.858 1.00 0.00 O ATOM 0 H GLY A 24 13.594 0.292 -2.169 1.00 0.00 H new ATOM 0 HA2 GLY A 24 11.446 -1.047 -0.600 1.00 0.00 H new ATOM 0 HA3 GLY A 24 11.104 -0.103 -2.037 1.00 0.00 H new ATOM 331 N LYS A 25 11.094 -2.747 -2.650 1.00 0.00 N ATOM 332 CA LYS A 25 11.163 -3.968 -3.472 1.00 0.00 C ATOM 333 C LYS A 25 9.841 -4.216 -4.192 1.00 0.00 C ATOM 334 O LYS A 25 8.773 -3.808 -3.736 1.00 0.00 O ATOM 335 CB LYS A 25 11.413 -5.193 -2.568 1.00 0.00 C ATOM 336 CG LYS A 25 12.865 -5.366 -2.086 1.00 0.00 C ATOM 337 CD LYS A 25 13.015 -6.411 -0.955 1.00 0.00 C ATOM 338 CE LYS A 25 12.573 -7.850 -1.323 1.00 0.00 C ATOM 339 NZ LYS A 25 11.110 -7.945 -1.459 1.00 0.00 N ATOM 0 H LYS A 25 10.167 -2.567 -2.264 1.00 0.00 H new ATOM 0 HA LYS A 25 11.969 -3.831 -4.193 1.00 0.00 H new ATOM 0 HB2 LYS A 25 10.764 -5.119 -1.696 1.00 0.00 H new ATOM 0 HB3 LYS A 25 11.118 -6.091 -3.110 1.00 0.00 H new ATOM 0 HG2 LYS A 25 13.488 -5.663 -2.930 1.00 0.00 H new ATOM 0 HG3 LYS A 25 13.241 -4.405 -1.735 1.00 0.00 H new ATOM 0 HD2 LYS A 25 14.059 -6.437 -0.643 1.00 0.00 H new ATOM 0 HD3 LYS A 25 12.434 -6.078 -0.095 1.00 0.00 H new ATOM 0 HE2 LYS A 25 13.047 -8.150 -2.258 1.00 0.00 H new ATOM 0 HE3 LYS A 25 12.914 -8.544 -0.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.769 -8.788 -0.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.668 -7.096 -1.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.859 -8.018 -2.466 1.00 0.00 H new ATOM 353 N CYS A 26 9.901 -4.932 -5.311 1.00 0.00 N ATOM 354 CA CYS A 26 8.678 -5.340 -6.014 1.00 0.00 C ATOM 355 C CYS A 26 8.151 -6.685 -5.504 1.00 0.00 C ATOM 356 O CYS A 26 8.890 -7.655 -5.334 1.00 0.00 O ATOM 357 CB CYS A 26 8.940 -5.365 -7.534 1.00 0.00 C ATOM 358 SG CYS A 26 8.863 -3.697 -8.226 1.00 0.00 S ATOM 0 H CYS A 26 10.768 -5.241 -5.750 1.00 0.00 H new ATOM 0 HA CYS A 26 7.896 -4.609 -5.808 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.919 -5.801 -7.732 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.203 -6.001 -8.024 1.00 0.00 H new ATOM 363 N PHE A 27 6.848 -6.715 -5.227 1.00 0.00 N ATOM 364 CA PHE A 27 6.123 -7.918 -4.790 1.00 0.00 C ATOM 365 C PHE A 27 4.995 -8.168 -5.798 1.00 0.00 C ATOM 366 O PHE A 27 3.815 -7.929 -5.533 1.00 0.00 O ATOM 367 CB PHE A 27 5.531 -7.714 -3.370 1.00 0.00 C ATOM 368 CG PHE A 27 6.526 -7.580 -2.289 1.00 0.00 C ATOM 369 CD1 PHE A 27 7.391 -6.483 -2.245 1.00 0.00 C ATOM 370 CD2 PHE A 27 6.554 -8.525 -1.257 1.00 0.00 C ATOM 371 CE1 PHE A 27 8.273 -6.327 -1.172 1.00 0.00 C ATOM 372 CE2 PHE A 27 7.437 -8.369 -0.186 1.00 0.00 C ATOM 373 CZ PHE A 27 8.294 -7.269 -0.143 1.00 0.00 C ATOM 0 H PHE A 27 6.251 -5.891 -5.300 1.00 0.00 H new ATOM 0 HA PHE A 27 6.800 -8.771 -4.747 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.905 -6.821 -3.379 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.880 -8.557 -3.140 1.00 0.00 H new ATOM 0 HD1 PHE A 27 7.378 -5.754 -3.042 1.00 0.00 H new ATOM 0 HD2 PHE A 27 5.891 -9.377 -1.289 1.00 0.00 H new ATOM 0 HE1 PHE A 27 8.938 -5.477 -1.139 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.456 -9.100 0.609 1.00 0.00 H new ATOM 0 HZ PHE A 27 8.974 -7.147 0.687 1.00 0.00 H new ATOM 383 N GLY A 28 5.361 -8.615 -6.999 1.00 0.00 N ATOM 384 CA GLY A 28 4.369 -8.765 -8.076 1.00 0.00 C ATOM 385 C GLY A 28 3.906 -7.391 -8.573 1.00 0.00 C ATOM 386 O GLY A 28 4.732 -6.497 -8.760 1.00 0.00 O ATOM 0 H GLY A 28 6.314 -8.876 -7.253 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.802 -9.330 -8.901 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.513 -9.335 -7.714 1.00 0.00 H new ATOM 390 N PRO A 29 2.607 -7.185 -8.813 1.00 0.00 N ATOM 391 CA PRO A 29 2.084 -5.899 -9.303 1.00 0.00 C ATOM 392 C PRO A 29 2.137 -4.761 -8.269 1.00 0.00 C ATOM 393 O PRO A 29 1.719 -3.643 -8.569 1.00 0.00 O ATOM 394 CB PRO A 29 0.638 -6.238 -9.709 1.00 0.00 C ATOM 395 CG PRO A 29 0.249 -7.370 -8.768 1.00 0.00 C ATOM 396 CD PRO A 29 1.543 -8.188 -8.641 1.00 0.00 C ATOM 0 HA PRO A 29 2.690 -5.509 -10.121 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -0.021 -5.378 -9.593 1.00 0.00 H new ATOM 0 HB3 PRO A 29 0.578 -6.547 -10.752 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -0.084 -6.992 -7.801 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -0.566 -7.968 -9.175 1.00 0.00 H new ATOM 0 HD2 PRO A 29 1.611 -8.682 -7.672 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.600 -8.967 -9.401 1.00 0.00 H new ATOM 404 N GLN A 30 2.638 -5.012 -7.048 1.00 0.00 N ATOM 405 CA GLN A 30 2.741 -3.938 -6.032 1.00 0.00 C ATOM 406 C GLN A 30 4.195 -3.576 -5.708 1.00 0.00 C ATOM 407 O GLN A 30 5.080 -4.430 -5.709 1.00 0.00 O ATOM 408 CB GLN A 30 2.065 -4.355 -4.703 1.00 0.00 C ATOM 409 CG GLN A 30 0.584 -4.780 -4.835 1.00 0.00 C ATOM 410 CD GLN A 30 0.471 -6.309 -4.885 1.00 0.00 C ATOM 411 OE1 GLN A 30 1.058 -6.977 -5.733 1.00 0.00 O ATOM 412 NE2 GLN A 30 -0.293 -6.899 -3.972 1.00 0.00 N ATOM 0 H GLN A 30 2.972 -5.925 -6.740 1.00 0.00 H new ATOM 0 HA GLN A 30 2.238 -3.076 -6.469 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.628 -5.181 -4.269 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.129 -3.522 -4.002 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.011 -4.394 -3.992 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.153 -4.347 -5.738 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.777 -6.337 -3.272 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -0.396 -7.914 -3.972 1.00 0.00 H new ATOM 421 N CYS A 31 4.458 -2.300 -5.424 1.00 0.00 N ATOM 422 CA CYS A 31 5.736 -1.868 -4.836 1.00 0.00 C ATOM 423 C CYS A 31 5.590 -1.711 -3.320 1.00 0.00 C ATOM 424 O CYS A 31 4.720 -0.980 -2.847 1.00 0.00 O ATOM 425 CB CYS A 31 6.139 -0.508 -5.442 1.00 0.00 C ATOM 426 SG CYS A 31 7.672 0.126 -4.727 1.00 0.00 S ATOM 0 H CYS A 31 3.800 -1.539 -5.592 1.00 0.00 H new ATOM 0 HA CYS A 31 6.498 -2.617 -5.050 1.00 0.00 H new ATOM 0 HB2 CYS A 31 6.259 -0.613 -6.520 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.338 0.213 -5.279 1.00 0.00 H new ATOM 431 N LEU A 32 6.432 -2.394 -2.547 1.00 0.00 N ATOM 432 CA LEU A 32 6.438 -2.286 -1.073 1.00 0.00 C ATOM 433 C LEU A 32 7.810 -1.796 -0.588 1.00 0.00 C ATOM 434 O LEU A 32 8.718 -1.558 -1.384 1.00 0.00 O ATOM 435 CB LEU A 32 6.144 -3.670 -0.442 1.00 0.00 C ATOM 436 CG LEU A 32 4.667 -4.142 -0.460 1.00 0.00 C ATOM 437 CD1 LEU A 32 4.044 -4.228 -1.869 1.00 0.00 C ATOM 438 CD2 LEU A 32 4.528 -5.491 0.276 1.00 0.00 C ATOM 0 H LEU A 32 7.131 -3.039 -2.915 1.00 0.00 H new ATOM 0 HA LEU A 32 5.669 -1.575 -0.772 1.00 0.00 H new ATOM 0 HB2 LEU A 32 6.746 -4.416 -0.961 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.483 -3.651 0.594 1.00 0.00 H new ATOM 0 HG LEU A 32 4.102 -3.371 0.063 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.011 -4.566 -1.790 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.070 -3.245 -2.339 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.611 -4.934 -2.475 1.00 0.00 H new ATOM 0 HD21 LEU A 32 3.486 -5.811 0.256 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.147 -6.240 -0.217 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.852 -5.376 1.310 1.00 0.00 H new ATOM 450 N CYS A 33 7.974 -1.618 0.724 1.00 0.00 N ATOM 451 CA CYS A 33 9.272 -1.217 1.301 1.00 0.00 C ATOM 452 C CYS A 33 10.156 -2.409 1.690 1.00 0.00 C ATOM 453 O CYS A 33 9.757 -3.572 1.600 1.00 0.00 O ATOM 454 CB CYS A 33 9.003 -0.352 2.548 1.00 0.00 C ATOM 455 SG CYS A 33 8.711 1.387 2.138 1.00 0.00 S ATOM 0 H CYS A 33 7.230 -1.743 1.411 1.00 0.00 H new ATOM 0 HA CYS A 33 9.816 -0.662 0.536 1.00 0.00 H new ATOM 0 HB2 CYS A 33 8.137 -0.747 3.080 1.00 0.00 H new ATOM 0 HB3 CYS A 33 9.853 -0.424 3.226 1.00 0.00 H new ATOM 460 N ASN A 34 11.396 -2.115 2.095 1.00 0.00 N ATOM 461 CA ASN A 34 12.260 -3.101 2.774 1.00 0.00 C ATOM 462 C ASN A 34 11.952 -3.054 4.279 1.00 0.00 C ATOM 463 O ASN A 34 12.832 -2.976 5.139 1.00 0.00 O ATOM 464 CB ASN A 34 13.753 -2.748 2.517 1.00 0.00 C ATOM 465 CG ASN A 34 14.088 -2.640 1.019 1.00 0.00 C ATOM 466 OD1 ASN A 34 15.201 -2.280 0.638 1.00 0.00 O ATOM 467 ND2 ASN A 34 13.146 -2.944 0.133 1.00 0.00 N ATOM 0 H ASN A 34 11.830 -1.201 1.966 1.00 0.00 H new ATOM 0 HA ASN A 34 12.071 -4.104 2.390 1.00 0.00 H new ATOM 0 HB2 ASN A 34 13.988 -1.803 3.007 1.00 0.00 H new ATOM 0 HB3 ASN A 34 14.386 -3.510 2.973 1.00 0.00 H new ATOM 0 HD21 ASN A 34 13.345 -2.879 -0.865 1.00 0.00 H new ATOM 0 HD22 ASN A 34 12.224 -3.242 0.451 1.00 0.00 H new ATOM 474 N ARG A 35 10.656 -3.121 4.585 1.00 0.00 N ATOM 475 CA ARG A 35 10.128 -2.902 5.944 1.00 0.00 C ATOM 476 C ARG A 35 8.628 -3.257 5.974 1.00 0.00 C ATOM 477 O ARG A 35 7.915 -3.273 4.971 1.00 0.00 O ATOM 478 CB ARG A 35 10.320 -1.400 6.288 1.00 0.00 C ATOM 479 CG ARG A 35 9.920 -1.015 7.728 1.00 0.00 C ATOM 480 CD ARG A 35 10.025 0.506 7.974 1.00 0.00 C ATOM 481 NE ARG A 35 9.669 0.803 9.376 1.00 0.00 N ATOM 482 CZ ARG A 35 9.459 2.051 9.805 1.00 0.00 C ATOM 483 NH1 ARG A 35 9.525 3.084 8.966 1.00 0.00 N ATOM 484 NH2 ARG A 35 9.183 2.262 11.091 1.00 0.00 N ATOM 0 H ARG A 35 9.933 -3.330 3.896 1.00 0.00 H new ATOM 0 HA ARG A 35 10.650 -3.528 6.668 1.00 0.00 H new ATOM 0 HB2 ARG A 35 11.366 -1.136 6.132 1.00 0.00 H new ATOM 0 HB3 ARG A 35 9.733 -0.803 5.590 1.00 0.00 H new ATOM 0 HG2 ARG A 35 8.898 -1.343 7.920 1.00 0.00 H new ATOM 0 HG3 ARG A 35 10.562 -1.541 8.435 1.00 0.00 H new ATOM 0 HD2 ARG A 35 11.038 0.850 7.764 1.00 0.00 H new ATOM 0 HD3 ARG A 35 9.359 1.042 7.297 1.00 0.00 H new ATOM 0 HE ARG A 35 9.581 0.032 10.037 1.00 0.00 H new ATOM 0 HH11 ARG A 35 9.738 2.928 7.981 1.00 0.00 H new ATOM 0 HH12 ARG A 35 9.362 4.031 9.309 1.00 0.00 H new ATOM 0 HH21 ARG A 35 9.134 1.475 11.738 1.00 0.00 H new ATOM 0 HH22 ARG A 35 9.021 3.211 11.429 1.00 0.00 H new HETATM 498 N NH2 A 36 8.129 -3.527 7.177 1.00 0.00 N TER 501 NH2 A 36