USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 243 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 25 LYS NZ :NH3+ -157:sc= -1.93! (180deg=-2.58!) USER MOD Set 1.2: A 34 ASN : amide:sc= -0.62 K(o=-2.6,f=-7!) USER MOD Set 2.1: A 11 ASN : amide:sc= 0.231 K(o=1.3,f=-7.5!) USER MOD Set 2.2: A 14 LYS NZ :NH3+ 171:sc= 1.09 (180deg=0) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -131:sc= 1.25 (180deg=0.0741) USER MOD Single : A 3 MET CE :methyl -175:sc= -3.03 (180deg=-3.36) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 171:sc= -6.53! (180deg=-7.56!) USER MOD Single : A 15 LYS NZ :NH3+ -128:sc= 0.415 (180deg=-2.14!) USER MOD Single : A 23 ASN : amide:sc= -1.35 K(o=-1.3,f=-0.42) USER MOD Single : A 30 GLN : amide:sc= 0.112 X(o=0.11,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.536 -0.155 -0.190 1.00 0.00 N ATOM 2 CA MET A 1 1.756 -0.214 -1.007 1.00 0.00 C ATOM 3 C MET A 1 2.523 1.116 -0.959 1.00 0.00 C ATOM 4 O MET A 1 2.061 2.106 -0.392 1.00 0.00 O ATOM 5 CB MET A 1 1.383 -0.547 -2.476 1.00 0.00 C ATOM 6 CG MET A 1 0.448 0.476 -3.162 1.00 0.00 C ATOM 7 SD MET A 1 -1.228 0.474 -2.472 1.00 0.00 S ATOM 8 CE MET A 1 -2.041 1.685 -3.545 1.00 0.00 C ATOM 0 H1 MET A 1 0.492 -0.990 0.429 1.00 0.00 H new ATOM 0 H2 MET A 1 0.549 0.707 0.392 1.00 0.00 H new ATOM 0 H3 MET A 1 -0.298 -0.141 -0.812 1.00 0.00 H new ATOM 0 HA MET A 1 2.400 -0.994 -0.602 1.00 0.00 H new ATOM 0 HB2 MET A 1 2.301 -0.625 -3.059 1.00 0.00 H new ATOM 0 HB3 MET A 1 0.905 -1.526 -2.500 1.00 0.00 H new ATOM 0 HG2 MET A 1 0.875 1.474 -3.063 1.00 0.00 H new ATOM 0 HG3 MET A 1 0.397 0.256 -4.228 1.00 0.00 H new ATOM 0 HE1 MET A 1 -3.083 1.795 -3.245 1.00 0.00 H new ATOM 0 HE2 MET A 1 -1.535 2.646 -3.458 1.00 0.00 H new ATOM 0 HE3 MET A 1 -1.995 1.344 -4.579 1.00 0.00 H new ATOM 20 N CYS A 2 3.719 1.134 -1.550 1.00 0.00 N ATOM 21 CA CYS A 2 4.463 2.383 -1.785 1.00 0.00 C ATOM 22 C CYS A 2 3.967 2.971 -3.109 1.00 0.00 C ATOM 23 O CYS A 2 3.609 4.145 -3.208 1.00 0.00 O ATOM 24 CB CYS A 2 5.978 2.089 -1.869 1.00 0.00 C ATOM 25 SG CYS A 2 6.961 3.614 -1.890 1.00 0.00 S ATOM 0 H CYS A 2 4.199 0.296 -1.878 1.00 0.00 H new ATOM 0 HA CYS A 2 4.301 3.087 -0.968 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.277 1.476 -1.019 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.186 1.510 -2.769 1.00 0.00 H new ATOM 30 N MET A 3 3.916 2.111 -4.130 1.00 0.00 N ATOM 31 CA MET A 3 3.426 2.466 -5.476 1.00 0.00 C ATOM 32 C MET A 3 3.226 1.160 -6.286 1.00 0.00 C ATOM 33 O MET A 3 3.138 0.090 -5.683 1.00 0.00 O ATOM 34 CB MET A 3 4.416 3.462 -6.147 1.00 0.00 C ATOM 35 CG MET A 3 5.699 2.842 -6.746 1.00 0.00 C ATOM 36 SD MET A 3 6.705 4.056 -7.645 1.00 0.00 S ATOM 37 CE MET A 3 5.538 4.656 -8.898 1.00 0.00 C ATOM 0 H MET A 3 4.215 1.139 -4.051 1.00 0.00 H new ATOM 0 HA MET A 3 2.463 2.975 -5.428 1.00 0.00 H new ATOM 0 HB2 MET A 3 3.887 3.990 -6.940 1.00 0.00 H new ATOM 0 HB3 MET A 3 4.708 4.207 -5.407 1.00 0.00 H new ATOM 0 HG2 MET A 3 6.295 2.403 -5.945 1.00 0.00 H new ATOM 0 HG3 MET A 3 5.426 2.031 -7.421 1.00 0.00 H new ATOM 0 HE1 MET A 3 6.050 5.340 -9.574 1.00 0.00 H new ATOM 0 HE2 MET A 3 5.146 3.811 -9.465 1.00 0.00 H new ATOM 0 HE3 MET A 3 4.715 5.177 -8.409 1.00 0.00 H new ATOM 47 N PRO A 4 3.075 1.158 -7.620 1.00 0.00 N ATOM 48 CA PRO A 4 3.037 -0.099 -8.393 1.00 0.00 C ATOM 49 C PRO A 4 4.429 -0.630 -8.777 1.00 0.00 C ATOM 50 O PRO A 4 5.425 0.097 -8.779 1.00 0.00 O ATOM 51 CB PRO A 4 2.252 0.312 -9.645 1.00 0.00 C ATOM 52 CG PRO A 4 2.722 1.740 -9.887 1.00 0.00 C ATOM 53 CD PRO A 4 2.811 2.329 -8.473 1.00 0.00 C ATOM 0 HA PRO A 4 2.596 -0.915 -7.821 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.475 -0.336 -10.493 1.00 0.00 H new ATOM 0 HB3 PRO A 4 1.175 0.263 -9.481 1.00 0.00 H new ATOM 0 HG2 PRO A 4 3.686 1.765 -10.394 1.00 0.00 H new ATOM 0 HG3 PRO A 4 2.020 2.294 -10.510 1.00 0.00 H new ATOM 0 HD2 PRO A 4 3.609 3.067 -8.397 1.00 0.00 H new ATOM 0 HD3 PRO A 4 1.885 2.830 -8.189 1.00 0.00 H new ATOM 61 N CYS A 5 4.496 -1.920 -9.109 1.00 0.00 N ATOM 62 CA CYS A 5 5.722 -2.551 -9.633 1.00 0.00 C ATOM 63 C CYS A 5 5.424 -3.204 -10.988 1.00 0.00 C ATOM 64 O CYS A 5 4.404 -3.870 -11.162 1.00 0.00 O ATOM 65 CB CYS A 5 6.204 -3.623 -8.633 1.00 0.00 C ATOM 66 SG CYS A 5 7.673 -4.498 -9.222 1.00 0.00 S ATOM 0 H CYS A 5 3.707 -2.561 -9.025 1.00 0.00 H new ATOM 0 HA CYS A 5 6.498 -1.797 -9.763 1.00 0.00 H new ATOM 0 HB2 CYS A 5 6.424 -3.151 -7.676 1.00 0.00 H new ATOM 0 HB3 CYS A 5 5.402 -4.340 -8.458 1.00 0.00 H new ATOM 71 N PHE A 6 6.314 -3.011 -11.965 1.00 0.00 N ATOM 72 CA PHE A 6 6.165 -3.639 -13.290 1.00 0.00 C ATOM 73 C PHE A 6 7.484 -4.301 -13.689 1.00 0.00 C ATOM 74 O PHE A 6 8.473 -3.616 -13.954 1.00 0.00 O ATOM 75 CB PHE A 6 5.776 -2.613 -14.383 1.00 0.00 C ATOM 76 CG PHE A 6 4.593 -1.794 -14.068 1.00 0.00 C ATOM 77 CD1 PHE A 6 4.691 -0.752 -13.142 1.00 0.00 C ATOM 78 CD2 PHE A 6 3.367 -2.067 -14.682 1.00 0.00 C ATOM 79 CE1 PHE A 6 3.569 0.020 -12.840 1.00 0.00 C ATOM 80 CE2 PHE A 6 2.243 -1.299 -14.373 1.00 0.00 C ATOM 81 CZ PHE A 6 2.344 -0.255 -13.451 1.00 0.00 C ATOM 0 H PHE A 6 7.145 -2.427 -11.869 1.00 0.00 H new ATOM 0 HA PHE A 6 5.365 -4.375 -13.214 1.00 0.00 H new ATOM 0 HB2 PHE A 6 6.623 -1.950 -14.557 1.00 0.00 H new ATOM 0 HB3 PHE A 6 5.593 -3.148 -15.315 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.635 -0.544 -12.660 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.289 -2.873 -15.396 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.648 0.832 -12.132 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.296 -1.512 -14.847 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.475 0.339 -13.211 1.00 0.00 H new ATOM 91 N THR A 7 7.508 -5.639 -13.682 1.00 0.00 N ATOM 92 CA THR A 7 8.690 -6.431 -14.089 1.00 0.00 C ATOM 93 C THR A 7 8.936 -6.428 -15.618 1.00 0.00 C ATOM 94 O THR A 7 9.312 -7.432 -16.222 1.00 0.00 O ATOM 95 CB THR A 7 8.512 -7.877 -13.552 1.00 0.00 C ATOM 96 OG1 THR A 7 7.292 -8.436 -14.053 1.00 0.00 O ATOM 97 CG2 THR A 7 8.490 -7.937 -12.009 1.00 0.00 C ATOM 0 H THR A 7 6.712 -6.209 -13.395 1.00 0.00 H new ATOM 0 HA THR A 7 9.577 -5.967 -13.658 1.00 0.00 H new ATOM 0 HB THR A 7 9.371 -8.451 -13.899 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.186 -9.349 -13.712 1.00 0.00 H new ATOM 0 HG21 THR A 7 8.363 -8.971 -11.687 1.00 0.00 H new ATOM 0 HG22 THR A 7 9.429 -7.547 -11.616 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.662 -7.336 -11.633 1.00 0.00 H new ATOM 105 N THR A 8 8.727 -5.274 -16.249 1.00 0.00 N ATOM 106 CA THR A 8 8.977 -5.061 -17.685 1.00 0.00 C ATOM 107 C THR A 8 10.335 -4.369 -17.886 1.00 0.00 C ATOM 108 O THR A 8 11.169 -4.797 -18.685 1.00 0.00 O ATOM 109 CB THR A 8 7.807 -4.228 -18.278 1.00 0.00 C ATOM 110 OG1 THR A 8 8.013 -4.034 -19.681 1.00 0.00 O ATOM 111 CG2 THR A 8 7.596 -2.849 -17.612 1.00 0.00 C ATOM 0 H THR A 8 8.373 -4.443 -15.775 1.00 0.00 H new ATOM 0 HA THR A 8 9.022 -6.015 -18.209 1.00 0.00 H new ATOM 0 HB THR A 8 6.907 -4.810 -18.079 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.272 -3.510 -20.051 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.760 -2.339 -18.089 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.380 -2.986 -16.552 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.499 -2.249 -17.724 1.00 0.00 H new ATOM 119 N ASP A 9 10.558 -3.293 -17.128 1.00 0.00 N ATOM 120 CA ASP A 9 11.737 -2.425 -17.295 1.00 0.00 C ATOM 121 C ASP A 9 12.857 -2.819 -16.317 1.00 0.00 C ATOM 122 O ASP A 9 12.597 -3.002 -15.127 1.00 0.00 O ATOM 123 CB ASP A 9 11.264 -0.978 -16.987 1.00 0.00 C ATOM 124 CG ASP A 9 12.369 0.094 -17.044 1.00 0.00 C ATOM 125 OD1 ASP A 9 13.400 -0.105 -17.681 1.00 0.00 O ATOM 126 OD2 ASP A 9 12.167 1.152 -16.451 1.00 0.00 O ATOM 0 H ASP A 9 9.930 -2.995 -16.381 1.00 0.00 H new ATOM 0 HA ASP A 9 12.138 -2.517 -18.304 1.00 0.00 H new ATOM 0 HB2 ASP A 9 10.481 -0.709 -17.696 1.00 0.00 H new ATOM 0 HB3 ASP A 9 10.814 -0.962 -15.994 1.00 0.00 H new ATOM 131 N PRO A 10 14.118 -2.936 -16.763 1.00 0.00 N ATOM 132 CA PRO A 10 15.278 -3.144 -15.872 1.00 0.00 C ATOM 133 C PRO A 10 15.424 -2.045 -14.807 1.00 0.00 C ATOM 134 O PRO A 10 15.980 -2.261 -13.730 1.00 0.00 O ATOM 135 CB PRO A 10 16.488 -3.148 -16.829 1.00 0.00 C ATOM 136 CG PRO A 10 15.982 -2.416 -18.066 1.00 0.00 C ATOM 137 CD PRO A 10 14.535 -2.912 -18.174 1.00 0.00 C ATOM 0 HA PRO A 10 15.176 -4.066 -15.299 1.00 0.00 H new ATOM 0 HB2 PRO A 10 17.347 -2.641 -16.389 1.00 0.00 H new ATOM 0 HB3 PRO A 10 16.805 -4.163 -17.068 1.00 0.00 H new ATOM 0 HG2 PRO A 10 16.032 -1.334 -17.947 1.00 0.00 H new ATOM 0 HG3 PRO A 10 16.564 -2.666 -18.953 1.00 0.00 H new ATOM 0 HD2 PRO A 10 13.917 -2.242 -18.772 1.00 0.00 H new ATOM 0 HD3 PRO A 10 14.474 -3.898 -18.635 1.00 0.00 H new ATOM 145 N ASN A 11 14.876 -0.864 -15.088 1.00 0.00 N ATOM 146 CA ASN A 11 15.011 0.310 -14.215 1.00 0.00 C ATOM 147 C ASN A 11 13.688 0.598 -13.489 1.00 0.00 C ATOM 148 O ASN A 11 13.634 1.476 -12.627 1.00 0.00 O ATOM 149 CB ASN A 11 15.487 1.474 -15.131 1.00 0.00 C ATOM 150 CG ASN A 11 15.073 2.872 -14.660 1.00 0.00 C ATOM 151 OD1 ASN A 11 15.844 3.612 -14.059 1.00 0.00 O ATOM 152 ND2 ASN A 11 13.838 3.267 -14.934 1.00 0.00 N ATOM 0 H ASN A 11 14.324 -0.690 -15.928 1.00 0.00 H new ATOM 0 HA ASN A 11 15.738 0.157 -13.417 1.00 0.00 H new ATOM 0 HB2 ASN A 11 16.574 1.438 -15.205 1.00 0.00 H new ATOM 0 HB3 ASN A 11 15.093 1.312 -16.134 1.00 0.00 H new ATOM 0 HD21 ASN A 11 13.523 4.193 -14.645 1.00 0.00 H new ATOM 0 HD22 ASN A 11 13.203 2.645 -15.434 1.00 0.00 H new ATOM 159 N MET A 12 12.601 -0.129 -13.797 1.00 0.00 N ATOM 160 CA MET A 12 11.412 -0.065 -12.924 1.00 0.00 C ATOM 161 C MET A 12 11.792 -0.531 -11.523 1.00 0.00 C ATOM 162 O MET A 12 11.474 0.141 -10.554 1.00 0.00 O ATOM 163 CB MET A 12 10.195 -0.875 -13.417 1.00 0.00 C ATOM 164 CG MET A 12 8.941 -0.653 -12.525 1.00 0.00 C ATOM 165 SD MET A 12 9.068 -1.161 -10.789 1.00 0.00 S ATOM 166 CE MET A 12 9.503 -2.906 -10.975 1.00 0.00 C ATOM 0 H MET A 12 12.517 -0.743 -14.607 1.00 0.00 H new ATOM 0 HA MET A 12 11.095 0.978 -12.934 1.00 0.00 H new ATOM 0 HB2 MET A 12 9.963 -0.591 -14.444 1.00 0.00 H new ATOM 0 HB3 MET A 12 10.447 -1.935 -13.429 1.00 0.00 H new ATOM 0 HG2 MET A 12 8.690 0.407 -12.551 1.00 0.00 H new ATOM 0 HG3 MET A 12 8.105 -1.189 -12.975 1.00 0.00 H new ATOM 0 HE1 MET A 12 9.772 -3.320 -10.003 1.00 0.00 H new ATOM 0 HE2 MET A 12 8.651 -3.452 -11.379 1.00 0.00 H new ATOM 0 HE3 MET A 12 10.349 -2.999 -11.656 1.00 0.00 H new ATOM 176 N ALA A 13 12.472 -1.673 -11.390 1.00 0.00 N ATOM 177 CA ALA A 13 12.807 -2.226 -10.057 1.00 0.00 C ATOM 178 C ALA A 13 13.571 -1.205 -9.202 1.00 0.00 C ATOM 179 O ALA A 13 13.377 -1.085 -7.991 1.00 0.00 O ATOM 180 CB ALA A 13 13.655 -3.502 -10.233 1.00 0.00 C ATOM 0 H ALA A 13 12.802 -2.234 -12.175 1.00 0.00 H new ATOM 0 HA ALA A 13 11.878 -2.465 -9.540 1.00 0.00 H new ATOM 0 HB1 ALA A 13 13.903 -3.912 -9.254 1.00 0.00 H new ATOM 0 HB2 ALA A 13 13.089 -4.239 -10.802 1.00 0.00 H new ATOM 0 HB3 ALA A 13 14.573 -3.258 -10.768 1.00 0.00 H new ATOM 186 N LYS A 14 14.442 -0.450 -9.865 1.00 0.00 N ATOM 187 CA LYS A 14 15.142 0.697 -9.266 1.00 0.00 C ATOM 188 C LYS A 14 14.157 1.812 -8.861 1.00 0.00 C ATOM 189 O LYS A 14 14.271 2.390 -7.783 1.00 0.00 O ATOM 190 CB LYS A 14 16.117 1.157 -10.372 1.00 0.00 C ATOM 191 CG LYS A 14 16.793 2.525 -10.195 1.00 0.00 C ATOM 192 CD LYS A 14 17.589 2.856 -11.472 1.00 0.00 C ATOM 193 CE LYS A 14 17.981 4.343 -11.573 1.00 0.00 C ATOM 194 NZ LYS A 14 18.242 4.657 -12.985 1.00 0.00 N ATOM 0 H LYS A 14 14.688 -0.613 -10.841 1.00 0.00 H new ATOM 0 HA LYS A 14 15.661 0.438 -8.343 1.00 0.00 H new ATOM 0 HB2 LYS A 14 16.900 0.404 -10.465 1.00 0.00 H new ATOM 0 HB3 LYS A 14 15.573 1.170 -11.316 1.00 0.00 H new ATOM 0 HG2 LYS A 14 16.044 3.294 -10.007 1.00 0.00 H new ATOM 0 HG3 LYS A 14 17.457 2.509 -9.330 1.00 0.00 H new ATOM 0 HD2 LYS A 14 18.492 2.246 -11.498 1.00 0.00 H new ATOM 0 HD3 LYS A 14 16.995 2.583 -12.344 1.00 0.00 H new ATOM 0 HE2 LYS A 14 17.181 4.974 -11.185 1.00 0.00 H new ATOM 0 HE3 LYS A 14 18.866 4.544 -10.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 18.359 5.684 -13.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 19.110 4.175 -13.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 17.442 4.335 -13.566 1.00 0.00 H new ATOM 208 N LYS A 15 13.194 2.135 -9.724 1.00 0.00 N ATOM 209 CA LYS A 15 12.102 3.083 -9.410 1.00 0.00 C ATOM 210 C LYS A 15 11.216 2.649 -8.222 1.00 0.00 C ATOM 211 O LYS A 15 10.812 3.481 -7.410 1.00 0.00 O ATOM 212 CB LYS A 15 11.313 3.328 -10.727 1.00 0.00 C ATOM 213 CG LYS A 15 9.802 3.652 -10.648 1.00 0.00 C ATOM 214 CD LYS A 15 8.920 2.388 -10.502 1.00 0.00 C ATOM 215 CE LYS A 15 7.519 2.600 -11.117 1.00 0.00 C ATOM 216 NZ LYS A 15 6.748 1.345 -11.138 1.00 0.00 N ATOM 0 H LYS A 15 13.141 1.750 -10.667 1.00 0.00 H new ATOM 0 HA LYS A 15 12.524 4.023 -9.053 1.00 0.00 H new ATOM 0 HB2 LYS A 15 11.799 4.150 -11.253 1.00 0.00 H new ATOM 0 HB3 LYS A 15 11.427 2.440 -11.349 1.00 0.00 H new ATOM 0 HG2 LYS A 15 9.622 4.314 -9.801 1.00 0.00 H new ATOM 0 HG3 LYS A 15 9.505 4.194 -11.546 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.408 1.544 -10.989 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.820 2.133 -9.447 1.00 0.00 H new ATOM 0 HE2 LYS A 15 6.978 3.352 -10.543 1.00 0.00 H new ATOM 0 HE3 LYS A 15 7.619 2.985 -12.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 6.385 1.177 -12.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 7.363 0.555 -10.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 5.951 1.416 -10.474 1.00 0.00 H new ATOM 230 N CYS A 16 10.885 1.361 -8.102 1.00 0.00 N ATOM 231 CA CYS A 16 10.225 0.829 -6.893 1.00 0.00 C ATOM 232 C CYS A 16 11.098 1.008 -5.640 1.00 0.00 C ATOM 233 O CYS A 16 10.593 1.212 -4.536 1.00 0.00 O ATOM 234 CB CYS A 16 9.919 -0.671 -7.099 1.00 0.00 C ATOM 235 SG CYS A 16 9.330 -1.474 -5.585 1.00 0.00 S ATOM 0 H CYS A 16 11.061 0.662 -8.824 1.00 0.00 H new ATOM 0 HA CYS A 16 9.302 1.388 -6.738 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.167 -0.781 -7.881 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.819 -1.177 -7.448 1.00 0.00 H new ATOM 240 N ARG A 17 12.419 0.888 -5.774 1.00 0.00 N ATOM 241 CA ARG A 17 13.312 1.262 -4.661 1.00 0.00 C ATOM 242 C ARG A 17 13.175 2.747 -4.290 1.00 0.00 C ATOM 243 O ARG A 17 12.973 3.093 -3.127 1.00 0.00 O ATOM 244 CB ARG A 17 14.780 0.943 -5.027 1.00 0.00 C ATOM 245 CG ARG A 17 15.406 -0.089 -4.063 1.00 0.00 C ATOM 246 CD ARG A 17 15.054 -1.559 -4.366 1.00 0.00 C ATOM 247 NE ARG A 17 13.603 -1.737 -4.560 1.00 0.00 N ATOM 248 CZ ARG A 17 13.074 -2.945 -4.735 1.00 0.00 C ATOM 249 NH1 ARG A 17 13.817 -4.050 -4.660 1.00 0.00 N ATOM 250 NH2 ARG A 17 11.772 -3.038 -4.975 1.00 0.00 N ATOM 0 H ARG A 17 12.890 0.546 -6.612 1.00 0.00 H new ATOM 0 HA ARG A 17 13.016 0.675 -3.792 1.00 0.00 H new ATOM 0 HB2 ARG A 17 14.824 0.560 -6.047 1.00 0.00 H new ATOM 0 HB3 ARG A 17 15.367 1.861 -5.006 1.00 0.00 H new ATOM 0 HG2 ARG A 17 16.490 0.022 -4.089 1.00 0.00 H new ATOM 0 HG3 ARG A 17 15.086 0.144 -3.047 1.00 0.00 H new ATOM 0 HD2 ARG A 17 15.585 -1.885 -5.261 1.00 0.00 H new ATOM 0 HD3 ARG A 17 15.393 -2.192 -3.546 1.00 0.00 H new ATOM 0 HE ARG A 17 12.994 -0.919 -4.560 1.00 0.00 H new ATOM 0 HH11 ARG A 17 14.816 -3.981 -4.464 1.00 0.00 H new ATOM 0 HH12 ARG A 17 13.387 -4.964 -4.798 1.00 0.00 H new ATOM 0 HH21 ARG A 17 11.201 -2.194 -5.022 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.343 -3.953 -5.113 1.00 0.00 H new ATOM 264 N ASP A 18 13.266 3.625 -5.289 1.00 0.00 N ATOM 265 CA ASP A 18 13.178 5.085 -5.089 1.00 0.00 C ATOM 266 C ASP A 18 11.851 5.527 -4.450 1.00 0.00 C ATOM 267 O ASP A 18 11.817 6.491 -3.687 1.00 0.00 O ATOM 268 CB ASP A 18 13.355 5.772 -6.464 1.00 0.00 C ATOM 269 CG ASP A 18 13.371 7.299 -6.311 1.00 0.00 C ATOM 270 OD1 ASP A 18 14.291 7.820 -5.681 1.00 0.00 O ATOM 271 OD2 ASP A 18 12.462 7.949 -6.824 1.00 0.00 O ATOM 0 H ASP A 18 13.403 3.352 -6.262 1.00 0.00 H new ATOM 0 HA ASP A 18 13.965 5.379 -4.394 1.00 0.00 H new ATOM 0 HB2 ASP A 18 14.284 5.438 -6.926 1.00 0.00 H new ATOM 0 HB3 ASP A 18 12.544 5.477 -7.130 1.00 0.00 H new ATOM 276 N CYS A 19 10.742 4.848 -4.758 1.00 0.00 N ATOM 277 CA CYS A 19 9.457 5.124 -4.084 1.00 0.00 C ATOM 278 C CYS A 19 9.605 5.048 -2.559 1.00 0.00 C ATOM 279 O CYS A 19 9.176 5.945 -1.833 1.00 0.00 O ATOM 280 CB CYS A 19 8.392 4.102 -4.550 1.00 0.00 C ATOM 281 SG CYS A 19 6.783 4.370 -3.756 1.00 0.00 S ATOM 0 H CYS A 19 10.701 4.110 -5.461 1.00 0.00 H new ATOM 0 HA CYS A 19 9.144 6.133 -4.350 1.00 0.00 H new ATOM 0 HB2 CYS A 19 8.276 4.170 -5.632 1.00 0.00 H new ATOM 0 HB3 CYS A 19 8.740 3.093 -4.329 1.00 0.00 H new ATOM 286 N CYS A 20 10.221 3.974 -2.063 1.00 0.00 N ATOM 287 CA CYS A 20 10.468 3.814 -0.616 1.00 0.00 C ATOM 288 C CYS A 20 11.678 4.634 -0.132 1.00 0.00 C ATOM 289 O CYS A 20 12.321 4.287 0.859 1.00 0.00 O ATOM 290 CB CYS A 20 10.766 2.319 -0.402 1.00 0.00 C ATOM 291 SG CYS A 20 10.819 1.761 1.319 1.00 0.00 S ATOM 0 H CYS A 20 10.560 3.200 -2.634 1.00 0.00 H new ATOM 0 HA CYS A 20 9.602 4.166 -0.055 1.00 0.00 H new ATOM 0 HB2 CYS A 20 10.008 1.739 -0.929 1.00 0.00 H new ATOM 0 HB3 CYS A 20 11.724 2.089 -0.868 1.00 0.00 H new ATOM 296 N GLY A 21 12.038 5.710 -0.835 1.00 0.00 N ATOM 297 CA GLY A 21 13.131 6.589 -0.390 1.00 0.00 C ATOM 298 C GLY A 21 14.481 5.894 -0.565 1.00 0.00 C ATOM 299 O GLY A 21 15.397 6.084 0.235 1.00 0.00 O ATOM 0 H GLY A 21 11.595 5.995 -1.708 1.00 0.00 H new ATOM 0 HA2 GLY A 21 13.116 7.516 -0.962 1.00 0.00 H new ATOM 0 HA3 GLY A 21 12.986 6.858 0.656 1.00 0.00 H new ATOM 303 N GLY A 22 14.612 5.084 -1.619 1.00 0.00 N ATOM 304 CA GLY A 22 15.846 4.319 -1.847 1.00 0.00 C ATOM 305 C GLY A 22 15.680 2.822 -1.559 1.00 0.00 C ATOM 306 O GLY A 22 16.296 2.001 -2.237 1.00 0.00 O ATOM 0 H GLY A 22 13.888 4.940 -2.323 1.00 0.00 H new ATOM 0 HA2 GLY A 22 16.165 4.452 -2.881 1.00 0.00 H new ATOM 0 HA3 GLY A 22 16.638 4.720 -1.215 1.00 0.00 H new ATOM 310 N ASN A 23 14.866 2.439 -0.564 1.00 0.00 N ATOM 311 CA ASN A 23 14.914 1.064 -0.019 1.00 0.00 C ATOM 312 C ASN A 23 13.558 0.335 -0.053 1.00 0.00 C ATOM 313 O ASN A 23 13.016 -0.057 0.981 1.00 0.00 O ATOM 314 CB ASN A 23 15.496 1.105 1.420 1.00 0.00 C ATOM 315 CG ASN A 23 14.718 2.084 2.311 1.00 0.00 C ATOM 316 OD1 ASN A 23 14.847 3.302 2.196 1.00 0.00 O ATOM 317 ND2 ASN A 23 13.881 1.572 3.207 1.00 0.00 N ATOM 0 H ASN A 23 14.176 3.047 -0.123 1.00 0.00 H new ATOM 0 HA ASN A 23 15.566 0.480 -0.669 1.00 0.00 H new ATOM 0 HB2 ASN A 23 15.461 0.107 1.857 1.00 0.00 H new ATOM 0 HB3 ASN A 23 16.545 1.400 1.382 1.00 0.00 H new ATOM 0 HD21 ASN A 23 13.337 2.191 3.809 1.00 0.00 H new ATOM 0 HD22 ASN A 23 13.782 0.560 3.293 1.00 0.00 H new ATOM 324 N GLY A 24 12.978 0.160 -1.243 1.00 0.00 N ATOM 325 CA GLY A 24 11.726 -0.615 -1.380 1.00 0.00 C ATOM 326 C GLY A 24 11.938 -2.118 -1.629 1.00 0.00 C ATOM 327 O GLY A 24 13.054 -2.639 -1.646 1.00 0.00 O ATOM 0 H GLY A 24 13.343 0.535 -2.118 1.00 0.00 H new ATOM 0 HA2 GLY A 24 11.133 -0.488 -0.474 1.00 0.00 H new ATOM 0 HA3 GLY A 24 11.144 -0.201 -2.203 1.00 0.00 H new ATOM 331 N LYS A 25 10.820 -2.819 -1.814 1.00 0.00 N ATOM 332 CA LYS A 25 10.763 -4.272 -2.056 1.00 0.00 C ATOM 333 C LYS A 25 9.580 -4.618 -2.981 1.00 0.00 C ATOM 334 O LYS A 25 8.413 -4.498 -2.605 1.00 0.00 O ATOM 335 CB LYS A 25 10.661 -5.007 -0.694 1.00 0.00 C ATOM 336 CG LYS A 25 9.632 -4.402 0.303 1.00 0.00 C ATOM 337 CD LYS A 25 9.426 -5.250 1.582 1.00 0.00 C ATOM 338 CE LYS A 25 10.543 -5.212 2.647 1.00 0.00 C ATOM 339 NZ LYS A 25 11.859 -5.437 2.036 1.00 0.00 N ATOM 0 H LYS A 25 9.897 -2.384 -1.800 1.00 0.00 H new ATOM 0 HA LYS A 25 11.671 -4.600 -2.561 1.00 0.00 H new ATOM 0 HB2 LYS A 25 10.397 -6.048 -0.879 1.00 0.00 H new ATOM 0 HB3 LYS A 25 11.644 -5.007 -0.223 1.00 0.00 H new ATOM 0 HG2 LYS A 25 9.962 -3.404 0.590 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.674 -4.287 -0.204 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.499 -4.927 2.055 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.284 -6.287 1.279 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.534 -4.248 3.155 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.355 -5.973 3.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 12.520 -5.791 2.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.772 -6.138 1.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.218 -4.542 1.646 1.00 0.00 H new ATOM 353 N CYS A 26 9.867 -5.046 -4.217 1.00 0.00 N ATOM 354 CA CYS A 26 8.794 -5.315 -5.196 1.00 0.00 C ATOM 355 C CYS A 26 8.230 -6.724 -5.032 1.00 0.00 C ATOM 356 O CYS A 26 8.950 -7.723 -5.050 1.00 0.00 O ATOM 357 CB CYS A 26 9.265 -5.126 -6.654 1.00 0.00 C ATOM 358 SG CYS A 26 8.075 -5.876 -7.804 1.00 0.00 S ATOM 0 H CYS A 26 10.812 -5.212 -4.563 1.00 0.00 H new ATOM 0 HA CYS A 26 8.012 -4.584 -4.990 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.373 -4.064 -6.874 1.00 0.00 H new ATOM 0 HB3 CYS A 26 10.247 -5.581 -6.788 1.00 0.00 H new ATOM 363 N PHE A 27 6.906 -6.777 -4.921 1.00 0.00 N ATOM 364 CA PHE A 27 6.154 -7.995 -4.602 1.00 0.00 C ATOM 365 C PHE A 27 5.073 -8.215 -5.664 1.00 0.00 C ATOM 366 O PHE A 27 3.886 -7.944 -5.473 1.00 0.00 O ATOM 367 CB PHE A 27 5.602 -7.799 -3.170 1.00 0.00 C ATOM 368 CG PHE A 27 6.665 -7.783 -2.139 1.00 0.00 C ATOM 369 CD1 PHE A 27 7.864 -8.485 -2.316 1.00 0.00 C ATOM 370 CD2 PHE A 27 6.398 -7.190 -0.905 1.00 0.00 C ATOM 371 CE1 PHE A 27 8.778 -8.602 -1.271 1.00 0.00 C ATOM 372 CE2 PHE A 27 7.302 -7.322 0.150 1.00 0.00 C ATOM 373 CZ PHE A 27 8.489 -8.033 -0.033 1.00 0.00 C ATOM 0 H PHE A 27 6.310 -5.960 -5.052 1.00 0.00 H new ATOM 0 HA PHE A 27 6.764 -8.898 -4.618 1.00 0.00 H new ATOM 0 HB2 PHE A 27 5.046 -6.863 -3.126 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.897 -8.599 -2.945 1.00 0.00 H new ATOM 0 HD1 PHE A 27 8.082 -8.940 -3.271 1.00 0.00 H new ATOM 0 HD2 PHE A 27 5.488 -6.626 -0.765 1.00 0.00 H new ATOM 0 HE1 PHE A 27 9.707 -9.132 -1.420 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.083 -6.874 1.108 1.00 0.00 H new ATOM 0 HZ PHE A 27 9.184 -8.142 0.786 1.00 0.00 H new ATOM 383 N GLY A 28 5.515 -8.681 -6.831 1.00 0.00 N ATOM 384 CA GLY A 28 4.611 -8.898 -7.971 1.00 0.00 C ATOM 385 C GLY A 28 4.151 -7.571 -8.581 1.00 0.00 C ATOM 386 O GLY A 28 4.967 -6.674 -8.796 1.00 0.00 O ATOM 0 H GLY A 28 6.490 -8.916 -7.017 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.118 -9.493 -8.731 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.743 -9.470 -7.645 1.00 0.00 H new ATOM 390 N PRO A 29 2.858 -7.408 -8.885 1.00 0.00 N ATOM 391 CA PRO A 29 2.327 -6.192 -9.524 1.00 0.00 C ATOM 392 C PRO A 29 2.406 -4.951 -8.625 1.00 0.00 C ATOM 393 O PRO A 29 2.148 -3.836 -9.080 1.00 0.00 O ATOM 394 CB PRO A 29 0.867 -6.563 -9.831 1.00 0.00 C ATOM 395 CG PRO A 29 0.514 -7.546 -8.723 1.00 0.00 C ATOM 396 CD PRO A 29 1.793 -8.379 -8.582 1.00 0.00 C ATOM 0 HA PRO A 29 2.905 -5.914 -10.406 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.218 -5.688 -9.814 1.00 0.00 H new ATOM 0 HB3 PRO A 29 0.766 -7.016 -10.817 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.261 -7.034 -7.795 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -0.343 -8.164 -8.990 1.00 0.00 H new ATOM 0 HD2 PRO A 29 1.897 -8.792 -7.578 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.805 -9.220 -9.275 1.00 0.00 H new ATOM 404 N GLN A 30 2.739 -5.122 -7.339 1.00 0.00 N ATOM 405 CA GLN A 30 2.847 -3.966 -6.431 1.00 0.00 C ATOM 406 C GLN A 30 4.283 -3.724 -5.977 1.00 0.00 C ATOM 407 O GLN A 30 5.077 -4.648 -5.812 1.00 0.00 O ATOM 408 CB GLN A 30 1.973 -4.151 -5.174 1.00 0.00 C ATOM 409 CG GLN A 30 0.457 -4.123 -5.459 1.00 0.00 C ATOM 410 CD GLN A 30 -0.253 -3.373 -4.325 1.00 0.00 C ATOM 411 OE1 GLN A 30 -0.225 -3.775 -3.162 1.00 0.00 O ATOM 412 NE2 GLN A 30 -0.891 -2.250 -4.637 1.00 0.00 N ATOM 0 H GLN A 30 2.935 -6.026 -6.909 1.00 0.00 H new ATOM 0 HA GLN A 30 2.499 -3.106 -7.004 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.227 -5.101 -4.703 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.213 -3.365 -4.457 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.263 -3.633 -6.413 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.070 -5.139 -5.538 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.908 -1.925 -5.604 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.363 -1.713 -3.910 1.00 0.00 H new ATOM 421 N CYS A 31 4.625 -2.456 -5.769 1.00 0.00 N ATOM 422 CA CYS A 31 5.862 -2.081 -5.075 1.00 0.00 C ATOM 423 C CYS A 31 5.501 -1.775 -3.622 1.00 0.00 C ATOM 424 O CYS A 31 4.663 -0.909 -3.379 1.00 0.00 O ATOM 425 CB CYS A 31 6.413 -0.798 -5.729 1.00 0.00 C ATOM 426 SG CYS A 31 7.911 -0.207 -4.916 1.00 0.00 S ATOM 0 H CYS A 31 4.061 -1.662 -6.072 1.00 0.00 H new ATOM 0 HA CYS A 31 6.603 -2.878 -5.130 1.00 0.00 H new ATOM 0 HB2 CYS A 31 6.624 -0.991 -6.781 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.652 -0.019 -5.694 1.00 0.00 H new ATOM 431 N LEU A 32 6.091 -2.455 -2.636 1.00 0.00 N ATOM 432 CA LEU A 32 5.839 -2.107 -1.224 1.00 0.00 C ATOM 433 C LEU A 32 7.131 -1.551 -0.621 1.00 0.00 C ATOM 434 O LEU A 32 8.219 -1.773 -1.145 1.00 0.00 O ATOM 435 CB LEU A 32 5.361 -3.359 -0.440 1.00 0.00 C ATOM 436 CG LEU A 32 3.899 -3.798 -0.738 1.00 0.00 C ATOM 437 CD1 LEU A 32 3.648 -4.172 -2.213 1.00 0.00 C ATOM 438 CD2 LEU A 32 3.431 -4.941 0.191 1.00 0.00 C ATOM 0 H LEU A 32 6.734 -3.234 -2.777 1.00 0.00 H new ATOM 0 HA LEU A 32 5.054 -1.353 -1.160 1.00 0.00 H new ATOM 0 HB2 LEU A 32 6.028 -4.190 -0.669 1.00 0.00 H new ATOM 0 HB3 LEU A 32 5.455 -3.159 0.627 1.00 0.00 H new ATOM 0 HG LEU A 32 3.299 -2.912 -0.531 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.607 -4.467 -2.341 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.862 -3.312 -2.848 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.297 -5.001 -2.494 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.405 -5.213 -0.055 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.078 -5.808 0.056 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.480 -4.610 1.228 1.00 0.00 H new ATOM 450 N CYS A 33 7.035 -0.777 0.458 1.00 0.00 N ATOM 451 CA CYS A 33 8.230 -0.181 1.088 1.00 0.00 C ATOM 452 C CYS A 33 8.765 -1.090 2.208 1.00 0.00 C ATOM 453 O CYS A 33 8.102 -2.047 2.616 1.00 0.00 O ATOM 454 CB CYS A 33 7.792 1.202 1.633 1.00 0.00 C ATOM 455 SG CYS A 33 9.101 2.306 2.229 1.00 0.00 S ATOM 0 H CYS A 33 6.154 -0.544 0.917 1.00 0.00 H new ATOM 0 HA CYS A 33 9.045 -0.069 0.373 1.00 0.00 H new ATOM 0 HB2 CYS A 33 7.246 1.719 0.844 1.00 0.00 H new ATOM 0 HB3 CYS A 33 7.090 1.037 2.451 1.00 0.00 H new ATOM 460 N ASN A 34 9.978 -0.816 2.706 1.00 0.00 N ATOM 461 CA ASN A 34 10.470 -1.448 3.946 1.00 0.00 C ATOM 462 C ASN A 34 9.903 -0.718 5.176 1.00 0.00 C ATOM 463 O ASN A 34 10.623 -0.232 6.050 1.00 0.00 O ATOM 464 CB ASN A 34 12.024 -1.425 3.952 1.00 0.00 C ATOM 465 CG ASN A 34 12.601 -2.564 3.101 1.00 0.00 C ATOM 466 OD1 ASN A 34 12.462 -2.604 1.879 1.00 0.00 O ATOM 467 ND2 ASN A 34 13.257 -3.531 3.743 1.00 0.00 N ATOM 0 H ASN A 34 10.636 -0.166 2.276 1.00 0.00 H new ATOM 0 HA ASN A 34 10.133 -2.484 3.987 1.00 0.00 H new ATOM 0 HB2 ASN A 34 12.377 -0.467 3.570 1.00 0.00 H new ATOM 0 HB3 ASN A 34 12.387 -1.513 4.976 1.00 0.00 H new ATOM 0 HD21 ASN A 34 13.650 -4.314 3.221 1.00 0.00 H new ATOM 0 HD22 ASN A 34 13.366 -3.487 4.756 1.00 0.00 H new ATOM 474 N ARG A 35 8.571 -0.660 5.232 1.00 0.00 N ATOM 475 CA ARG A 35 7.828 0.002 6.324 1.00 0.00 C ATOM 476 C ARG A 35 6.327 -0.350 6.230 1.00 0.00 C ATOM 477 O ARG A 35 5.745 -0.565 5.168 1.00 0.00 O ATOM 478 CB ARG A 35 8.031 1.537 6.177 1.00 0.00 C ATOM 479 CG ARG A 35 7.678 2.374 7.432 1.00 0.00 C ATOM 480 CD ARG A 35 6.216 2.858 7.531 1.00 0.00 C ATOM 481 NE ARG A 35 5.895 3.722 6.379 1.00 0.00 N ATOM 482 CZ ARG A 35 5.163 3.292 5.349 1.00 0.00 C ATOM 483 NH1 ARG A 35 4.696 2.046 5.293 1.00 0.00 N ATOM 484 NH2 ARG A 35 4.897 4.130 4.351 1.00 0.00 N ATOM 0 H ARG A 35 7.967 -1.071 4.520 1.00 0.00 H new ATOM 0 HA ARG A 35 8.195 -0.335 7.294 1.00 0.00 H new ATOM 0 HB2 ARG A 35 9.072 1.726 5.915 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.424 1.889 5.343 1.00 0.00 H new ATOM 0 HG2 ARG A 35 7.904 1.779 8.317 1.00 0.00 H new ATOM 0 HG3 ARG A 35 8.331 3.246 7.459 1.00 0.00 H new ATOM 0 HD2 ARG A 35 5.541 2.002 7.554 1.00 0.00 H new ATOM 0 HD3 ARG A 35 6.067 3.407 8.461 1.00 0.00 H new ATOM 0 HE ARG A 35 6.244 4.680 6.369 1.00 0.00 H new ATOM 0 HH11 ARG A 35 4.895 1.392 6.050 1.00 0.00 H new ATOM 0 HH12 ARG A 35 4.139 1.746 4.493 1.00 0.00 H new ATOM 0 HH21 ARG A 35 5.251 5.086 4.380 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.339 3.816 3.557 1.00 0.00 H new HETATM 498 N NH2 A 36 5.674 -0.359 7.388 1.00 0.00 N TER 501 NH2 A 36