USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 208 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 VAL N :NH3+ 149:sc= -1.66! (180deg=-2.76!) USER MOD Single : A 3 HIS : no HD1:sc= -2.02 X(o=-2,f=-2.2) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 51:sc= 0.494 USER MOD Single : A 27 CYS SG : rot 180:sc= -0.835 USER MOD Single : A 30 THR OG1 : rot -55:sc= 0.49 USER MOD Single : A 31 GLN :FLIP amide:sc= -0.0468 F(o=-0.67,f=-0.047) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -8.195 7.763 -3.599 1.00 0.00 N ATOM 2 CA VAL A 1 -7.080 6.877 -3.158 1.00 0.00 C ATOM 3 C VAL A 1 -6.378 7.476 -1.935 1.00 0.00 C ATOM 4 O VAL A 1 -6.439 8.665 -1.694 1.00 0.00 O ATOM 5 CB VAL A 1 -6.123 6.821 -4.349 1.00 0.00 C ATOM 6 CG1 VAL A 1 -6.791 6.078 -5.509 1.00 0.00 C ATOM 7 CG2 VAL A 1 -5.778 8.245 -4.790 1.00 0.00 C ATOM 0 H1 VAL A 1 -8.315 7.683 -4.629 1.00 0.00 H new ATOM 0 H2 VAL A 1 -9.075 7.476 -3.124 1.00 0.00 H new ATOM 0 H3 VAL A 1 -7.974 8.749 -3.352 1.00 0.00 H new ATOM 0 HA VAL A 1 -7.431 5.886 -2.869 1.00 0.00 H new ATOM 0 HB VAL A 1 -5.213 6.297 -4.059 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -6.108 6.039 -6.357 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -7.040 5.064 -5.196 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -7.702 6.602 -5.800 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -5.096 8.208 -5.639 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -6.690 8.767 -5.080 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -5.302 8.776 -3.965 1.00 0.00 H new ATOM 17 N VAL A 2 -5.716 6.661 -1.162 1.00 0.00 N ATOM 18 CA VAL A 2 -5.013 7.182 0.045 1.00 0.00 C ATOM 19 C VAL A 2 -3.498 7.172 -0.177 1.00 0.00 C ATOM 20 O VAL A 2 -2.964 6.314 -0.848 1.00 0.00 O ATOM 21 CB VAL A 2 -5.392 6.218 1.168 1.00 0.00 C ATOM 22 CG1 VAL A 2 -4.621 6.586 2.437 1.00 0.00 C ATOM 23 CG2 VAL A 2 -6.894 6.315 1.441 1.00 0.00 C ATOM 0 H VAL A 2 -5.631 5.656 -1.313 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.294 8.210 0.274 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.142 5.200 0.871 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.891 5.899 3.239 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -3.550 6.517 2.245 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.872 7.605 2.733 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.163 5.627 2.242 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.145 7.333 1.738 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.446 6.054 0.538 1.00 0.00 H new ATOM 33 N HIS A 3 -2.800 8.121 0.389 1.00 0.00 N ATOM 34 CA HIS A 3 -1.320 8.164 0.214 1.00 0.00 C ATOM 35 C HIS A 3 -0.668 7.012 0.987 1.00 0.00 C ATOM 36 O HIS A 3 -0.172 7.189 2.082 1.00 0.00 O ATOM 37 CB HIS A 3 -0.893 9.514 0.793 1.00 0.00 C ATOM 38 CG HIS A 3 0.404 9.943 0.166 1.00 0.00 C ATOM 39 ND1 HIS A 3 0.623 9.876 -1.201 1.00 0.00 N ATOM 40 CD2 HIS A 3 1.559 10.449 0.707 1.00 0.00 C ATOM 41 CE1 HIS A 3 1.868 10.330 -1.435 1.00 0.00 C ATOM 42 NE2 HIS A 3 2.483 10.693 -0.306 1.00 0.00 N ATOM 0 H HIS A 3 -3.191 8.867 0.964 1.00 0.00 H new ATOM 0 HA HIS A 3 -1.020 8.058 -0.828 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -1.664 10.262 0.606 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -0.778 9.438 1.874 1.00 0.00 H new ATOM 0 HD2 HIS A 3 1.726 10.630 1.758 1.00 0.00 H new ATOM 0 HE1 HIS A 3 2.315 10.393 -2.416 1.00 0.00 H new ATOM 0 HE2 HIS A 3 3.426 11.068 -0.207 1.00 0.00 H new ATOM 50 N CYS A 4 -0.670 5.833 0.423 1.00 0.00 N ATOM 51 CA CYS A 4 -0.057 4.665 1.120 1.00 0.00 C ATOM 52 C CYS A 4 1.250 5.074 1.806 1.00 0.00 C ATOM 53 O CYS A 4 1.441 4.846 2.984 1.00 0.00 O ATOM 54 CB CYS A 4 0.216 3.642 0.015 1.00 0.00 C ATOM 55 SG CYS A 4 0.238 1.978 0.725 1.00 0.00 S ATOM 0 H CYS A 4 -1.071 5.628 -0.492 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.708 4.265 1.897 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.552 3.710 -0.756 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.170 3.856 -0.466 1.00 0.00 H new ATOM 60 N ASP A 5 2.153 5.676 1.080 1.00 0.00 N ATOM 61 CA ASP A 5 3.444 6.094 1.697 1.00 0.00 C ATOM 62 C ASP A 5 3.933 7.402 1.070 1.00 0.00 C ATOM 63 O ASP A 5 3.152 8.249 0.685 1.00 0.00 O ATOM 64 CB ASP A 5 4.416 4.953 1.391 1.00 0.00 C ATOM 65 CG ASP A 5 5.332 4.722 2.595 1.00 0.00 C ATOM 66 OD1 ASP A 5 5.998 5.662 2.996 1.00 0.00 O ATOM 67 OD2 ASP A 5 5.353 3.608 3.094 1.00 0.00 O ATOM 0 H ASP A 5 2.053 5.896 0.089 1.00 0.00 H new ATOM 0 HA ASP A 5 3.351 6.274 2.768 1.00 0.00 H new ATOM 0 HB2 ASP A 5 3.863 4.042 1.162 1.00 0.00 H new ATOM 0 HB3 ASP A 5 5.011 5.195 0.510 1.00 0.00 H new ATOM 72 N MET A 6 5.223 7.574 0.967 1.00 0.00 N ATOM 73 CA MET A 6 5.764 8.828 0.370 1.00 0.00 C ATOM 74 C MET A 6 5.659 8.782 -1.158 1.00 0.00 C ATOM 75 O MET A 6 5.449 9.789 -1.804 1.00 0.00 O ATOM 76 CB MET A 6 7.230 8.869 0.808 1.00 0.00 C ATOM 77 CG MET A 6 8.001 9.867 -0.059 1.00 0.00 C ATOM 78 SD MET A 6 8.970 10.966 1.004 1.00 0.00 S ATOM 79 CE MET A 6 10.348 11.235 -0.140 1.00 0.00 C ATOM 0 H MET A 6 5.926 6.900 1.271 1.00 0.00 H new ATOM 0 HA MET A 6 5.214 9.711 0.695 1.00 0.00 H new ATOM 0 HB2 MET A 6 7.298 9.156 1.857 1.00 0.00 H new ATOM 0 HB3 MET A 6 7.674 7.877 0.719 1.00 0.00 H new ATOM 0 HG2 MET A 6 8.659 9.336 -0.747 1.00 0.00 H new ATOM 0 HG3 MET A 6 7.308 10.449 -0.666 1.00 0.00 H new ATOM 0 HE1 MET A 6 11.080 11.898 0.321 1.00 0.00 H new ATOM 0 HE2 MET A 6 10.820 10.280 -0.372 1.00 0.00 H new ATOM 0 HE3 MET A 6 9.975 11.689 -1.058 1.00 0.00 H new ATOM 89 N GLU A 7 5.805 7.623 -1.743 1.00 0.00 N ATOM 90 CA GLU A 7 5.714 7.525 -3.229 1.00 0.00 C ATOM 91 C GLU A 7 4.693 6.457 -3.634 1.00 0.00 C ATOM 92 O GLU A 7 4.714 5.955 -4.740 1.00 0.00 O ATOM 93 CB GLU A 7 7.119 7.130 -3.685 1.00 0.00 C ATOM 94 CG GLU A 7 7.626 8.145 -4.712 1.00 0.00 C ATOM 95 CD GLU A 7 8.436 9.231 -4.001 1.00 0.00 C ATOM 96 OE1 GLU A 7 9.524 8.926 -3.540 1.00 0.00 O ATOM 97 OE2 GLU A 7 7.955 10.350 -3.929 1.00 0.00 O ATOM 0 H GLU A 7 5.983 6.743 -1.259 1.00 0.00 H new ATOM 0 HA GLU A 7 5.385 8.459 -3.684 1.00 0.00 H new ATOM 0 HB2 GLU A 7 7.794 7.094 -2.830 1.00 0.00 H new ATOM 0 HB3 GLU A 7 7.104 6.131 -4.122 1.00 0.00 H new ATOM 0 HG2 GLU A 7 8.244 7.645 -5.458 1.00 0.00 H new ATOM 0 HG3 GLU A 7 6.785 8.592 -5.242 1.00 0.00 H new ATOM 104 N VAL A 8 3.800 6.110 -2.750 1.00 0.00 N ATOM 105 CA VAL A 8 2.777 5.077 -3.087 1.00 0.00 C ATOM 106 C VAL A 8 1.373 5.621 -2.805 1.00 0.00 C ATOM 107 O VAL A 8 1.190 6.477 -1.962 1.00 0.00 O ATOM 108 CB VAL A 8 3.094 3.894 -2.173 1.00 0.00 C ATOM 109 CG1 VAL A 8 2.268 2.680 -2.601 1.00 0.00 C ATOM 110 CG2 VAL A 8 4.584 3.558 -2.275 1.00 0.00 C ATOM 0 H VAL A 8 3.733 6.496 -1.808 1.00 0.00 H new ATOM 0 HA VAL A 8 2.802 4.792 -4.139 1.00 0.00 H new ATOM 0 HB VAL A 8 2.848 4.155 -1.144 1.00 0.00 H new ATOM 0 HG11 VAL A 8 2.495 1.837 -1.948 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.207 2.919 -2.530 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.513 2.418 -3.630 1.00 0.00 H new ATOM 0 HG21 VAL A 8 4.812 2.714 -1.624 1.00 0.00 H new ATOM 0 HG22 VAL A 8 4.829 3.298 -3.305 1.00 0.00 H new ATOM 0 HG23 VAL A 8 5.174 4.422 -1.969 1.00 0.00 H new ATOM 120 N ILE A 9 0.380 5.140 -3.505 1.00 0.00 N ATOM 121 CA ILE A 9 -1.004 5.646 -3.271 1.00 0.00 C ATOM 122 C ILE A 9 -2.034 4.529 -3.473 1.00 0.00 C ATOM 123 O ILE A 9 -2.331 4.139 -4.585 1.00 0.00 O ATOM 124 CB ILE A 9 -1.201 6.747 -4.313 1.00 0.00 C ATOM 125 CG1 ILE A 9 -2.601 7.347 -4.161 1.00 0.00 C ATOM 126 CG2 ILE A 9 -1.051 6.154 -5.714 1.00 0.00 C ATOM 127 CD1 ILE A 9 -2.499 8.725 -3.504 1.00 0.00 C ATOM 0 H ILE A 9 0.466 4.423 -4.225 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.137 6.011 -2.253 1.00 0.00 H new ATOM 0 HB ILE A 9 -0.453 7.526 -4.166 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.079 7.432 -5.137 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.226 6.690 -3.556 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -1.191 6.938 -6.458 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.055 5.725 -5.823 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.800 5.376 -5.862 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.496 9.151 -3.396 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.038 8.626 -2.521 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.889 9.380 -4.126 1.00 0.00 H new ATOM 139 N CYS A 10 -2.588 4.021 -2.407 1.00 0.00 N ATOM 140 CA CYS A 10 -3.608 2.940 -2.532 1.00 0.00 C ATOM 141 C CYS A 10 -4.922 3.399 -1.893 1.00 0.00 C ATOM 142 O CYS A 10 -4.935 4.329 -1.111 1.00 0.00 O ATOM 143 CB CYS A 10 -3.022 1.749 -1.772 1.00 0.00 C ATOM 144 SG CYS A 10 -1.622 1.073 -2.702 1.00 0.00 S ATOM 0 H CYS A 10 -2.378 4.308 -1.451 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.825 2.685 -3.569 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.697 2.061 -0.779 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.784 0.982 -1.632 1.00 0.00 H new ATOM 149 N PRO A 11 -5.989 2.738 -2.253 1.00 0.00 N ATOM 150 CA PRO A 11 -7.320 3.099 -1.709 1.00 0.00 C ATOM 151 C PRO A 11 -7.444 2.674 -0.241 1.00 0.00 C ATOM 152 O PRO A 11 -6.767 1.777 0.220 1.00 0.00 O ATOM 153 CB PRO A 11 -8.295 2.346 -2.609 1.00 0.00 C ATOM 154 CG PRO A 11 -7.513 1.202 -3.172 1.00 0.00 C ATOM 155 CD PRO A 11 -6.059 1.607 -3.184 1.00 0.00 C ATOM 0 HA PRO A 11 -7.508 4.173 -1.710 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -9.158 1.992 -2.044 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.675 2.990 -3.402 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.656 0.306 -2.568 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.853 0.965 -4.180 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.415 0.788 -2.863 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.735 1.895 -4.184 1.00 0.00 H new ATOM 163 N ASP A 12 -8.298 3.335 0.496 1.00 0.00 N ATOM 164 CA ASP A 12 -8.469 3.008 1.944 1.00 0.00 C ATOM 165 C ASP A 12 -8.650 1.504 2.163 1.00 0.00 C ATOM 166 O ASP A 12 -8.460 1.005 3.254 1.00 0.00 O ATOM 167 CB ASP A 12 -9.730 3.763 2.370 1.00 0.00 C ATOM 168 CG ASP A 12 -9.544 4.304 3.788 1.00 0.00 C ATOM 169 OD1 ASP A 12 -9.155 3.533 4.649 1.00 0.00 O ATOM 170 OD2 ASP A 12 -9.796 5.481 3.990 1.00 0.00 O ATOM 0 H ASP A 12 -8.889 4.093 0.155 1.00 0.00 H new ATOM 0 HA ASP A 12 -7.592 3.294 2.524 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -9.927 4.583 1.679 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -10.594 3.100 2.332 1.00 0.00 H new ATOM 175 N GLY A 13 -9.013 0.774 1.147 1.00 0.00 N ATOM 176 CA GLY A 13 -9.201 -0.694 1.324 1.00 0.00 C ATOM 177 C GLY A 13 -7.868 -1.414 1.115 1.00 0.00 C ATOM 178 O GLY A 13 -7.824 -2.530 0.639 1.00 0.00 O ATOM 0 H GLY A 13 -9.187 1.127 0.206 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.586 -0.903 2.322 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.940 -1.064 0.614 1.00 0.00 H new ATOM 182 N TYR A 14 -6.775 -0.785 1.463 1.00 0.00 N ATOM 183 CA TYR A 14 -5.450 -1.442 1.274 1.00 0.00 C ATOM 184 C TYR A 14 -4.522 -1.145 2.454 1.00 0.00 C ATOM 185 O TYR A 14 -4.735 -0.221 3.215 1.00 0.00 O ATOM 186 CB TYR A 14 -4.885 -0.830 -0.007 1.00 0.00 C ATOM 187 CG TYR A 14 -5.343 -1.638 -1.194 1.00 0.00 C ATOM 188 CD1 TYR A 14 -6.671 -1.556 -1.621 1.00 0.00 C ATOM 189 CD2 TYR A 14 -4.440 -2.467 -1.867 1.00 0.00 C ATOM 190 CE1 TYR A 14 -7.099 -2.307 -2.723 1.00 0.00 C ATOM 191 CE2 TYR A 14 -4.865 -3.218 -2.968 1.00 0.00 C ATOM 192 CZ TYR A 14 -6.196 -3.138 -3.397 1.00 0.00 C ATOM 193 OH TYR A 14 -6.616 -3.878 -4.483 1.00 0.00 O ATOM 0 H TYR A 14 -6.744 0.151 1.868 1.00 0.00 H new ATOM 0 HA TYR A 14 -5.542 -2.526 1.212 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.218 0.203 -0.107 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.796 -0.812 0.036 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -7.367 -0.914 -1.102 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -3.414 -2.527 -1.536 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -8.126 -2.245 -3.053 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.168 -3.859 -3.487 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.864 -4.399 -4.834 1.00 0.00 H new ATOM 203 N THR A 15 -3.486 -1.922 2.599 1.00 0.00 N ATOM 204 CA THR A 15 -2.521 -1.704 3.710 1.00 0.00 C ATOM 205 C THR A 15 -1.099 -1.658 3.147 1.00 0.00 C ATOM 206 O THR A 15 -0.623 -2.613 2.563 1.00 0.00 O ATOM 207 CB THR A 15 -2.696 -2.909 4.635 1.00 0.00 C ATOM 208 OG1 THR A 15 -1.600 -2.976 5.536 1.00 0.00 O ATOM 209 CG2 THR A 15 -2.754 -4.189 3.800 1.00 0.00 C ATOM 0 H THR A 15 -3.265 -2.708 1.987 1.00 0.00 H new ATOM 0 HA THR A 15 -2.693 -0.766 4.239 1.00 0.00 H new ATOM 0 HB THR A 15 -3.623 -2.804 5.199 1.00 0.00 H new ATOM 0 HG1 THR A 15 -1.712 -3.747 6.130 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.879 -5.048 4.459 1.00 0.00 H new ATOM 0 HG22 THR A 15 -3.596 -4.136 3.110 1.00 0.00 H new ATOM 0 HG23 THR A 15 -1.828 -4.297 3.235 1.00 0.00 H new ATOM 217 N CYS A 16 -0.425 -0.554 3.304 1.00 0.00 N ATOM 218 CA CYS A 16 0.959 -0.439 2.764 1.00 0.00 C ATOM 219 C CYS A 16 1.844 -1.574 3.286 1.00 0.00 C ATOM 220 O CYS A 16 1.901 -1.841 4.469 1.00 0.00 O ATOM 221 CB CYS A 16 1.470 0.910 3.268 1.00 0.00 C ATOM 222 SG CYS A 16 1.912 1.948 1.854 1.00 0.00 S ATOM 0 H CYS A 16 -0.773 0.276 3.784 1.00 0.00 H new ATOM 0 HA CYS A 16 0.976 -0.507 1.676 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.704 1.401 3.869 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.337 0.766 3.913 1.00 0.00 H new ATOM 227 N CYS A 17 2.542 -2.238 2.404 1.00 0.00 N ATOM 228 CA CYS A 17 3.436 -3.350 2.834 1.00 0.00 C ATOM 229 C CYS A 17 4.696 -3.364 1.966 1.00 0.00 C ATOM 230 O CYS A 17 4.625 -3.305 0.754 1.00 0.00 O ATOM 231 CB CYS A 17 2.620 -4.625 2.619 1.00 0.00 C ATOM 232 SG CYS A 17 2.588 -5.585 4.153 1.00 0.00 S ATOM 0 H CYS A 17 2.531 -2.057 1.400 1.00 0.00 H new ATOM 0 HA CYS A 17 3.759 -3.249 3.870 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.604 -4.373 2.314 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.056 -5.218 1.815 1.00 0.00 H new ATOM 0 HG CYS A 17 1.893 -6.668 3.972 1.00 0.00 H new ATOM 238 N ARG A 18 5.849 -3.436 2.574 1.00 0.00 N ATOM 239 CA ARG A 18 7.110 -3.449 1.779 1.00 0.00 C ATOM 240 C ARG A 18 7.388 -4.858 1.252 1.00 0.00 C ATOM 241 O ARG A 18 7.322 -5.828 1.980 1.00 0.00 O ATOM 242 CB ARG A 18 8.201 -3.014 2.756 1.00 0.00 C ATOM 243 CG ARG A 18 8.657 -1.594 2.415 1.00 0.00 C ATOM 244 CD ARG A 18 10.163 -1.594 2.137 1.00 0.00 C ATOM 245 NE ARG A 18 10.649 -0.284 2.651 1.00 0.00 N ATOM 246 CZ ARG A 18 11.913 -0.121 2.929 1.00 0.00 C ATOM 247 NH1 ARG A 18 12.824 -0.482 2.067 1.00 0.00 N ATOM 248 NH2 ARG A 18 12.268 0.402 4.070 1.00 0.00 N ATOM 0 H ARG A 18 5.972 -3.486 3.585 1.00 0.00 H new ATOM 0 HA ARG A 18 7.058 -2.792 0.911 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.824 -3.050 3.778 1.00 0.00 H new ATOM 0 HB3 ARG A 18 9.046 -3.701 2.703 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.116 -1.226 1.543 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.429 -0.919 3.240 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.658 -2.424 2.641 1.00 0.00 H new ATOM 0 HD3 ARG A 18 10.368 -1.701 1.072 1.00 0.00 H new ATOM 0 HE ARG A 18 9.994 0.486 2.786 1.00 0.00 H new ATOM 0 HH11 ARG A 18 12.548 -0.892 1.175 1.00 0.00 H new ATOM 0 HH12 ARG A 18 13.812 -0.354 2.285 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.557 0.684 4.745 1.00 0.00 H new ATOM 0 HH22 ARG A 18 13.256 0.529 4.287 1.00 0.00 H new ATOM 262 N LEU A 19 7.701 -4.976 -0.008 1.00 0.00 N ATOM 263 CA LEU A 19 7.984 -6.321 -0.584 1.00 0.00 C ATOM 264 C LEU A 19 9.213 -6.934 0.091 1.00 0.00 C ATOM 265 O LEU A 19 9.963 -6.250 0.758 1.00 0.00 O ATOM 266 CB LEU A 19 8.261 -6.062 -2.065 1.00 0.00 C ATOM 267 CG LEU A 19 7.249 -6.828 -2.917 1.00 0.00 C ATOM 268 CD1 LEU A 19 6.215 -5.853 -3.481 1.00 0.00 C ATOM 269 CD2 LEU A 19 7.980 -7.519 -4.070 1.00 0.00 C ATOM 0 H LEU A 19 7.773 -4.199 -0.665 1.00 0.00 H new ATOM 0 HA LEU A 19 7.159 -7.018 -0.437 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.196 -4.995 -2.276 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.274 -6.375 -2.316 1.00 0.00 H new ATOM 0 HG LEU A 19 6.745 -7.575 -2.303 1.00 0.00 H new ATOM 0 HD11 LEU A 19 5.493 -6.399 -4.089 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.697 -5.357 -2.660 1.00 0.00 H new ATOM 0 HD13 LEU A 19 6.717 -5.107 -4.097 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.262 -8.067 -4.680 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.481 -6.770 -4.684 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.719 -8.213 -3.669 1.00 0.00 H new ATOM 281 N PRO A 20 9.379 -8.213 -0.112 1.00 0.00 N ATOM 282 CA PRO A 20 10.530 -8.936 0.477 1.00 0.00 C ATOM 283 C PRO A 20 11.800 -8.709 -0.353 1.00 0.00 C ATOM 284 O PRO A 20 12.569 -9.620 -0.583 1.00 0.00 O ATOM 285 CB PRO A 20 10.100 -10.399 0.409 1.00 0.00 C ATOM 286 CG PRO A 20 9.108 -10.472 -0.711 1.00 0.00 C ATOM 287 CD PRO A 20 8.512 -9.097 -0.895 1.00 0.00 C ATOM 0 HA PRO A 20 10.767 -8.604 1.488 1.00 0.00 H new ATOM 0 HB2 PRO A 20 10.953 -11.051 0.221 1.00 0.00 H new ATOM 0 HB3 PRO A 20 9.654 -10.721 1.350 1.00 0.00 H new ATOM 0 HG2 PRO A 20 9.593 -10.803 -1.629 1.00 0.00 H new ATOM 0 HG3 PRO A 20 8.328 -11.198 -0.483 1.00 0.00 H new ATOM 0 HD2 PRO A 20 8.497 -8.809 -1.946 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.482 -9.060 -0.539 1.00 0.00 H new ATOM 295 N SER A 21 12.029 -7.504 -0.804 1.00 0.00 N ATOM 296 CA SER A 21 13.251 -7.233 -1.616 1.00 0.00 C ATOM 297 C SER A 21 13.459 -5.724 -1.785 1.00 0.00 C ATOM 298 O SER A 21 14.001 -5.270 -2.775 1.00 0.00 O ATOM 299 CB SER A 21 12.983 -7.891 -2.968 1.00 0.00 C ATOM 300 OG SER A 21 13.770 -9.069 -3.081 1.00 0.00 O ATOM 0 H SER A 21 11.424 -6.698 -0.646 1.00 0.00 H new ATOM 0 HA SER A 21 14.152 -7.623 -1.143 1.00 0.00 H new ATOM 0 HB2 SER A 21 11.925 -8.136 -3.063 1.00 0.00 H new ATOM 0 HB3 SER A 21 13.224 -7.200 -3.776 1.00 0.00 H new ATOM 0 HG SER A 21 13.642 -9.625 -2.284 1.00 0.00 H new ATOM 306 N GLY A 22 13.036 -4.943 -0.829 1.00 0.00 N ATOM 307 CA GLY A 22 13.213 -3.467 -0.937 1.00 0.00 C ATOM 308 C GLY A 22 12.207 -2.900 -1.940 1.00 0.00 C ATOM 309 O GLY A 22 12.575 -2.331 -2.949 1.00 0.00 O ATOM 0 H GLY A 22 12.575 -5.263 0.023 1.00 0.00 H new ATOM 0 HA2 GLY A 22 13.071 -3.002 0.038 1.00 0.00 H new ATOM 0 HA3 GLY A 22 14.229 -3.235 -1.256 1.00 0.00 H new ATOM 313 N ALA A 23 10.939 -3.050 -1.670 1.00 0.00 N ATOM 314 CA ALA A 23 9.907 -2.518 -2.605 1.00 0.00 C ATOM 315 C ALA A 23 8.634 -2.161 -1.835 1.00 0.00 C ATOM 316 O ALA A 23 8.495 -2.474 -0.669 1.00 0.00 O ATOM 317 CB ALA A 23 9.636 -3.658 -3.586 1.00 0.00 C ATOM 0 H ALA A 23 10.573 -3.519 -0.841 1.00 0.00 H new ATOM 0 HA ALA A 23 10.237 -1.612 -3.114 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.884 -3.344 -4.310 1.00 0.00 H new ATOM 0 HB2 ALA A 23 10.557 -3.915 -4.108 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.273 -4.529 -3.040 1.00 0.00 H new ATOM 323 N TRP A 24 7.701 -1.510 -2.475 1.00 0.00 N ATOM 324 CA TRP A 24 6.440 -1.137 -1.772 1.00 0.00 C ATOM 325 C TRP A 24 5.243 -1.845 -2.409 1.00 0.00 C ATOM 326 O TRP A 24 5.225 -2.117 -3.593 1.00 0.00 O ATOM 327 CB TRP A 24 6.317 0.377 -1.944 1.00 0.00 C ATOM 328 CG TRP A 24 6.857 1.063 -0.732 1.00 0.00 C ATOM 329 CD1 TRP A 24 7.717 2.106 -0.749 1.00 0.00 C ATOM 330 CD2 TRP A 24 6.589 0.775 0.671 1.00 0.00 C ATOM 331 NE1 TRP A 24 7.995 2.478 0.555 1.00 0.00 N ATOM 332 CE2 TRP A 24 7.323 1.687 1.466 1.00 0.00 C ATOM 333 CE3 TRP A 24 5.788 -0.178 1.324 1.00 0.00 C ATOM 334 CZ2 TRP A 24 7.264 1.652 2.859 1.00 0.00 C ATOM 335 CZ3 TRP A 24 5.727 -0.216 2.726 1.00 0.00 C ATOM 336 CH2 TRP A 24 6.464 0.698 3.492 1.00 0.00 C ATOM 0 H TRP A 24 7.757 -1.221 -3.452 1.00 0.00 H new ATOM 0 HA TRP A 24 6.458 -1.428 -0.722 1.00 0.00 H new ATOM 0 HB2 TRP A 24 6.864 0.698 -2.830 1.00 0.00 H new ATOM 0 HB3 TRP A 24 5.273 0.653 -2.096 1.00 0.00 H new ATOM 0 HD1 TRP A 24 8.121 2.573 -1.635 1.00 0.00 H new ATOM 0 HE1 TRP A 24 8.620 3.243 0.812 1.00 0.00 H new ATOM 0 HE3 TRP A 24 5.216 -0.886 0.743 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 7.834 2.358 3.445 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 5.109 -0.953 3.217 1.00 0.00 H new ATOM 0 HH2 TRP A 24 6.413 0.664 4.570 1.00 0.00 H new ATOM 347 N GLY A 25 4.240 -2.140 -1.630 1.00 0.00 N ATOM 348 CA GLY A 25 3.038 -2.825 -2.179 1.00 0.00 C ATOM 349 C GLY A 25 1.948 -2.862 -1.107 1.00 0.00 C ATOM 350 O GLY A 25 2.155 -3.355 -0.017 1.00 0.00 O ATOM 0 H GLY A 25 4.202 -1.935 -0.632 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.677 -2.300 -3.064 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.292 -3.838 -2.491 1.00 0.00 H new ATOM 354 N CYS A 26 0.791 -2.337 -1.404 1.00 0.00 N ATOM 355 CA CYS A 26 -0.305 -2.342 -0.394 1.00 0.00 C ATOM 356 C CYS A 26 -1.250 -3.520 -0.644 1.00 0.00 C ATOM 357 O CYS A 26 -1.710 -3.735 -1.748 1.00 0.00 O ATOM 358 CB CYS A 26 -1.035 -1.013 -0.591 1.00 0.00 C ATOM 359 SG CYS A 26 -1.652 -0.905 -2.289 1.00 0.00 S ATOM 0 H CYS A 26 0.558 -1.906 -2.299 1.00 0.00 H new ATOM 0 HA CYS A 26 0.072 -2.450 0.623 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.863 -0.934 0.113 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.360 -0.182 -0.385 1.00 0.00 H new ATOM 364 N CYS A 27 -1.544 -4.283 0.372 1.00 0.00 N ATOM 365 CA CYS A 27 -2.462 -5.444 0.191 1.00 0.00 C ATOM 366 C CYS A 27 -3.867 -5.077 0.672 1.00 0.00 C ATOM 367 O CYS A 27 -4.024 -4.268 1.559 1.00 0.00 O ATOM 368 CB CYS A 27 -1.870 -6.560 1.054 1.00 0.00 C ATOM 369 SG CYS A 27 -1.525 -8.004 0.020 1.00 0.00 S ATOM 0 H CYS A 27 -1.189 -4.154 1.319 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.550 -5.746 -0.853 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.954 -6.216 1.534 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.566 -6.827 1.850 1.00 0.00 H new ATOM 0 HG CYS A 27 -1.020 -8.952 0.753 1.00 0.00 H new ATOM 375 N PRO A 28 -4.846 -5.684 0.063 1.00 0.00 N ATOM 376 CA PRO A 28 -6.254 -5.404 0.435 1.00 0.00 C ATOM 377 C PRO A 28 -6.560 -5.949 1.833 1.00 0.00 C ATOM 378 O PRO A 28 -6.041 -6.968 2.241 1.00 0.00 O ATOM 379 CB PRO A 28 -7.060 -6.139 -0.632 1.00 0.00 C ATOM 380 CG PRO A 28 -6.147 -7.216 -1.126 1.00 0.00 C ATOM 381 CD PRO A 28 -4.744 -6.679 -1.007 1.00 0.00 C ATOM 0 HA PRO A 28 -6.484 -4.339 0.474 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -7.977 -6.557 -0.217 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -7.353 -5.468 -1.439 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.265 -8.125 -0.536 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -6.377 -7.475 -2.160 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -4.033 -7.466 -0.756 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -4.406 -6.230 -1.941 1.00 0.00 H new ATOM 389 N PHE A 29 -7.399 -5.271 2.565 1.00 0.00 N ATOM 390 CA PHE A 29 -7.743 -5.741 3.938 1.00 0.00 C ATOM 391 C PHE A 29 -8.919 -6.717 3.877 1.00 0.00 C ATOM 392 O PHE A 29 -9.996 -6.379 3.425 1.00 0.00 O ATOM 393 CB PHE A 29 -8.130 -4.477 4.708 1.00 0.00 C ATOM 394 CG PHE A 29 -7.581 -4.555 6.114 1.00 0.00 C ATOM 395 CD1 PHE A 29 -7.943 -5.618 6.949 1.00 0.00 C ATOM 396 CD2 PHE A 29 -6.709 -3.564 6.581 1.00 0.00 C ATOM 397 CE1 PHE A 29 -7.433 -5.690 8.252 1.00 0.00 C ATOM 398 CE2 PHE A 29 -6.199 -3.636 7.883 1.00 0.00 C ATOM 399 CZ PHE A 29 -6.562 -4.700 8.719 1.00 0.00 C ATOM 0 H PHE A 29 -7.862 -4.411 2.272 1.00 0.00 H new ATOM 0 HA PHE A 29 -6.916 -6.267 4.416 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -7.737 -3.595 4.201 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -9.215 -4.373 4.735 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -8.615 -6.383 6.589 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -6.430 -2.744 5.937 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -7.713 -6.510 8.896 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -5.526 -2.872 8.243 1.00 0.00 H new ATOM 0 HZ PHE A 29 -6.170 -4.756 9.724 1.00 0.00 H new ATOM 409 N THR A 30 -8.721 -7.926 4.323 1.00 0.00 N ATOM 410 CA THR A 30 -9.826 -8.923 4.287 1.00 0.00 C ATOM 411 C THR A 30 -9.772 -9.815 5.528 1.00 0.00 C ATOM 412 O THR A 30 -10.036 -11.000 5.467 1.00 0.00 O ATOM 413 CB THR A 30 -9.575 -9.745 3.022 1.00 0.00 C ATOM 414 OG1 THR A 30 -10.659 -10.638 2.816 1.00 0.00 O ATOM 415 CG2 THR A 30 -8.277 -10.540 3.175 1.00 0.00 C ATOM 0 H THR A 30 -7.841 -8.267 4.711 1.00 0.00 H new ATOM 0 HA THR A 30 -10.809 -8.452 4.278 1.00 0.00 H new ATOM 0 HB THR A 30 -9.488 -9.076 2.166 1.00 0.00 H new ATOM 0 HG1 THR A 30 -10.787 -11.187 3.618 1.00 0.00 H new ATOM 0 HG21 THR A 30 -8.100 -11.125 2.272 1.00 0.00 H new ATOM 0 HG22 THR A 30 -7.446 -9.853 3.331 1.00 0.00 H new ATOM 0 HG23 THR A 30 -8.359 -11.210 4.031 1.00 0.00 H new ATOM 423 N GLN A 31 -9.434 -9.254 6.656 1.00 0.00 N ATOM 424 CA GLN A 31 -9.363 -10.067 7.904 1.00 0.00 C ATOM 425 C GLN A 31 -10.673 -9.944 8.686 1.00 0.00 C ATOM 426 O GLN A 31 -10.805 -9.119 9.568 1.00 0.00 O ATOM 427 CB GLN A 31 -8.204 -9.467 8.701 1.00 0.00 C ATOM 428 CG GLN A 31 -7.089 -10.505 8.844 1.00 0.00 C ATOM 429 CD GLN A 31 -5.895 -10.094 7.978 1.00 0.00 C ATOM 430 OE1 GLN A 31 -6.107 -9.517 6.828 1.00 0.00 O flip ATOM 431 NE2 GLN A 31 -4.758 -10.302 8.353 1.00 0.00 N flip ATOM 0 H GLN A 31 -9.204 -8.267 6.768 1.00 0.00 H new ATOM 0 HA GLN A 31 -9.211 -11.127 7.701 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -7.825 -8.578 8.197 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.550 -9.152 9.685 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -6.784 -10.586 9.887 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -7.451 -11.487 8.541 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -4.592 -10.753 9.253 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -3.969 -10.025 7.768 1.00 0.00 H new TER 440 GLN A 31