USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 176 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 Set 1.1: A 11 SER OG : rot 64:sc= 0.415 USER MOD Set 1.2: A 16 GLN : amide:sc= -0.736 X(o=-0.32,f=0.095) USER MOD Single : A 1 VAL N :NH3+ -170:sc= -0.608 (180deg=-0.883) USER MOD Single : A 2 SER OG : rot 130:sc= 0.841 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.022) USER MOD Single : A 12 THR OG1 : rot 112:sc= 0.34 USER MOD Single : A 13 GLN : amide:sc= -0.303 K(o=-0.3,f=-3.6!) USER MOD Single : A 14 LYS NZ :NH3+ 157:sc= 0 (180deg=-0.00222) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.950 0.228 -0.344 1.00 1.00 N ATOM 2 CA VAL A 1 1.843 0.102 -1.538 1.00 1.00 C ATOM 3 C VAL A 1 3.304 0.331 -1.123 1.00 1.00 C ATOM 4 O VAL A 1 3.587 1.067 -0.191 1.00 1.00 O ATOM 5 CB VAL A 1 1.449 1.132 -2.611 1.00 1.00 C ATOM 6 CG1 VAL A 1 -0.044 1.035 -2.902 1.00 1.00 C ATOM 7 CG2 VAL A 1 1.777 2.550 -2.128 1.00 1.00 C ATOM 0 H1 VAL A 1 -0.008 -0.092 -0.592 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.321 -0.358 0.431 1.00 1.00 H new ATOM 0 H3 VAL A 1 0.915 1.222 -0.040 1.00 1.00 H new ATOM 0 HA VAL A 1 1.734 -0.901 -1.950 1.00 1.00 H new ATOM 0 HB VAL A 1 2.013 0.920 -3.520 1.00 1.00 H new ATOM 0 HG11 VAL A 1 -0.315 1.767 -3.663 1.00 1.00 H new ATOM 0 HG12 VAL A 1 -0.280 0.034 -3.262 1.00 1.00 H new ATOM 0 HG13 VAL A 1 -0.606 1.234 -1.990 1.00 1.00 H new ATOM 0 HG21 VAL A 1 1.494 3.270 -2.895 1.00 1.00 H new ATOM 0 HG22 VAL A 1 1.224 2.759 -1.212 1.00 1.00 H new ATOM 0 HG23 VAL A 1 2.846 2.630 -1.933 1.00 1.00 H new ATOM 19 N SER A 2 4.233 -0.282 -1.812 1.00 1.00 N ATOM 20 CA SER A 2 5.675 -0.105 -1.469 1.00 1.00 C ATOM 21 C SER A 2 6.176 1.225 -2.017 1.00 1.00 C ATOM 22 O SER A 2 5.783 1.659 -3.089 1.00 1.00 O ATOM 23 CB SER A 2 6.506 -1.241 -2.090 1.00 1.00 C ATOM 24 OG SER A 2 7.841 -0.788 -2.334 1.00 1.00 O ATOM 0 H SER A 2 4.052 -0.901 -2.602 1.00 1.00 H new ATOM 0 HA SER A 2 5.781 -0.123 -0.384 1.00 1.00 H new ATOM 0 HB2 SER A 2 6.521 -2.101 -1.420 1.00 1.00 H new ATOM 0 HB3 SER A 2 6.048 -1.571 -3.022 1.00 1.00 H new ATOM 0 HG SER A 2 8.478 -1.432 -1.960 1.00 1.00 H new ATOM 30 N CYS A 3 7.067 1.859 -1.301 1.00 1.00 N ATOM 31 CA CYS A 3 7.637 3.141 -1.774 1.00 1.00 C ATOM 32 C CYS A 3 9.092 2.904 -2.204 1.00 1.00 C ATOM 33 O CYS A 3 9.932 3.783 -2.124 1.00 1.00 O ATOM 34 CB CYS A 3 7.572 4.190 -0.655 1.00 1.00 C ATOM 35 SG CYS A 3 5.912 4.210 0.068 1.00 1.00 S ATOM 0 H CYS A 3 7.423 1.535 -0.402 1.00 1.00 H new ATOM 0 HA CYS A 3 7.063 3.513 -2.622 1.00 1.00 H new ATOM 0 HB2 CYS A 3 8.311 3.962 0.113 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.818 5.175 -1.052 1.00 1.00 H new ATOM 40 N GLU A 4 9.383 1.706 -2.669 1.00 1.00 N ATOM 41 CA GLU A 4 10.765 1.378 -3.117 1.00 1.00 C ATOM 42 C GLU A 4 10.703 0.542 -4.398 1.00 1.00 C ATOM 43 O GLU A 4 11.258 0.917 -5.414 1.00 1.00 O ATOM 44 CB GLU A 4 11.491 0.593 -2.018 1.00 1.00 C ATOM 45 CG GLU A 4 12.772 1.335 -1.621 1.00 1.00 C ATOM 46 CD GLU A 4 13.858 1.095 -2.673 1.00 1.00 C ATOM 47 OE1 GLU A 4 13.910 1.855 -3.629 1.00 1.00 O ATOM 48 OE2 GLU A 4 14.622 0.158 -2.508 1.00 1.00 O ATOM 0 H GLU A 4 8.712 0.942 -2.755 1.00 1.00 H new ATOM 0 HA GLU A 4 11.310 2.301 -3.316 1.00 1.00 H new ATOM 0 HB2 GLU A 4 10.842 0.476 -1.150 1.00 1.00 H new ATOM 0 HB3 GLU A 4 11.733 -0.409 -2.372 1.00 1.00 H new ATOM 0 HG2 GLU A 4 12.571 2.402 -1.529 1.00 1.00 H new ATOM 0 HG3 GLU A 4 13.115 0.990 -0.646 1.00 1.00 H new ATOM 55 N ASP A 5 10.022 -0.575 -4.360 1.00 1.00 N ATOM 56 CA ASP A 5 9.911 -1.440 -5.575 1.00 1.00 C ATOM 57 C ASP A 5 9.028 -0.749 -6.626 1.00 1.00 C ATOM 58 O ASP A 5 9.264 -0.872 -7.814 1.00 1.00 O ATOM 59 CB ASP A 5 9.292 -2.787 -5.192 1.00 1.00 C ATOM 60 CG ASP A 5 9.648 -3.836 -6.251 1.00 1.00 C ATOM 61 OD1 ASP A 5 10.677 -4.476 -6.102 1.00 1.00 O ATOM 62 OD2 ASP A 5 8.885 -3.984 -7.192 1.00 1.00 O ATOM 0 H ASP A 5 9.535 -0.927 -3.536 1.00 1.00 H new ATOM 0 HA ASP A 5 10.905 -1.603 -5.991 1.00 1.00 H new ATOM 0 HB2 ASP A 5 9.659 -3.103 -4.215 1.00 1.00 H new ATOM 0 HB3 ASP A 5 8.209 -2.691 -5.110 1.00 1.00 H new ATOM 67 N CYS A 6 8.014 -0.028 -6.194 1.00 1.00 N ATOM 68 CA CYS A 6 7.112 0.670 -7.160 1.00 1.00 C ATOM 69 C CYS A 6 7.920 1.651 -8.029 1.00 1.00 C ATOM 70 O CYS A 6 7.853 1.580 -9.241 1.00 1.00 O ATOM 71 CB CYS A 6 6.023 1.428 -6.393 1.00 1.00 C ATOM 72 SG CYS A 6 4.466 1.332 -7.308 1.00 1.00 S ATOM 0 H CYS A 6 7.776 0.104 -5.211 1.00 1.00 H new ATOM 0 HA CYS A 6 6.646 -0.071 -7.809 1.00 1.00 H new ATOM 0 HB2 CYS A 6 5.900 1.001 -5.398 1.00 1.00 H new ATOM 0 HB3 CYS A 6 6.315 2.470 -6.259 1.00 1.00 H new ATOM 77 N PRO A 7 8.675 2.533 -7.392 1.00 1.00 N ATOM 78 CA PRO A 7 9.511 3.521 -8.108 1.00 1.00 C ATOM 79 C PRO A 7 10.723 2.841 -8.763 1.00 1.00 C ATOM 80 O PRO A 7 11.159 3.248 -9.825 1.00 1.00 O ATOM 81 CB PRO A 7 9.934 4.506 -7.015 1.00 1.00 C ATOM 82 CG PRO A 7 9.792 3.755 -5.673 1.00 1.00 C ATOM 83 CD PRO A 7 8.773 2.626 -5.917 1.00 1.00 C ATOM 0 HA PRO A 7 8.983 4.015 -8.924 1.00 1.00 H new ATOM 0 HB2 PRO A 7 10.961 4.838 -7.168 1.00 1.00 H new ATOM 0 HB3 PRO A 7 9.306 5.396 -7.030 1.00 1.00 H new ATOM 0 HG2 PRO A 7 10.751 3.350 -5.350 1.00 1.00 H new ATOM 0 HG3 PRO A 7 9.448 4.426 -4.886 1.00 1.00 H new ATOM 0 HD2 PRO A 7 9.109 1.685 -5.481 1.00 1.00 H new ATOM 0 HD3 PRO A 7 7.807 2.858 -5.468 1.00 1.00 H new ATOM 91 N GLU A 8 11.258 1.802 -8.154 1.00 1.00 N ATOM 92 CA GLU A 8 12.428 1.092 -8.763 1.00 1.00 C ATOM 93 C GLU A 8 11.994 0.471 -10.088 1.00 1.00 C ATOM 94 O GLU A 8 12.649 0.622 -11.108 1.00 1.00 O ATOM 95 CB GLU A 8 12.929 0.000 -7.819 1.00 1.00 C ATOM 96 CG GLU A 8 13.867 0.600 -6.771 1.00 1.00 C ATOM 97 CD GLU A 8 14.286 -0.470 -5.762 1.00 1.00 C ATOM 98 OE1 GLU A 8 13.419 -0.983 -5.070 1.00 1.00 O ATOM 99 OE2 GLU A 8 15.468 -0.762 -5.693 1.00 1.00 O ATOM 0 H GLU A 8 10.934 1.419 -7.266 1.00 1.00 H new ATOM 0 HA GLU A 8 13.237 1.802 -8.934 1.00 1.00 H new ATOM 0 HB2 GLU A 8 12.084 -0.483 -7.328 1.00 1.00 H new ATOM 0 HB3 GLU A 8 13.451 -0.771 -8.386 1.00 1.00 H new ATOM 0 HG2 GLU A 8 14.749 1.016 -7.258 1.00 1.00 H new ATOM 0 HG3 GLU A 8 13.370 1.422 -6.255 1.00 1.00 H new ATOM 106 N HIS A 9 10.876 -0.199 -10.082 1.00 1.00 N ATOM 107 CA HIS A 9 10.365 -0.817 -11.338 1.00 1.00 C ATOM 108 C HIS A 9 9.996 0.285 -12.321 1.00 1.00 C ATOM 109 O HIS A 9 10.045 0.095 -13.523 1.00 1.00 O ATOM 110 CB HIS A 9 9.138 -1.683 -11.038 1.00 1.00 C ATOM 111 CG HIS A 9 9.036 -2.782 -12.061 1.00 1.00 C ATOM 112 ND1 HIS A 9 8.531 -2.564 -13.333 1.00 1.00 N ATOM 113 CD2 HIS A 9 9.372 -4.114 -12.016 1.00 1.00 C ATOM 114 CE1 HIS A 9 8.578 -3.734 -13.995 1.00 1.00 C ATOM 115 NE2 HIS A 9 9.082 -4.711 -13.238 1.00 1.00 N ATOM 0 H HIS A 9 10.292 -0.346 -9.259 1.00 1.00 H new ATOM 0 HA HIS A 9 11.139 -1.450 -11.772 1.00 1.00 H new ATOM 0 HB2 HIS A 9 9.216 -2.109 -10.038 1.00 1.00 H new ATOM 0 HB3 HIS A 9 8.236 -1.072 -11.054 1.00 1.00 H new ATOM 0 HD2 HIS A 9 9.797 -4.620 -11.162 1.00 1.00 H new ATOM 0 HE1 HIS A 9 8.248 -3.867 -15.015 1.00 1.00 H new ATOM 0 HE2 HIS A 9 9.224 -5.687 -13.500 1.00 1.00 H new ATOM 123 N CYS A 10 9.670 1.450 -11.820 1.00 1.00 N ATOM 124 CA CYS A 10 9.350 2.588 -12.721 1.00 1.00 C ATOM 125 C CYS A 10 10.671 3.099 -13.307 1.00 1.00 C ATOM 126 O CYS A 10 10.726 3.549 -14.436 1.00 1.00 O ATOM 127 CB CYS A 10 8.662 3.704 -11.928 1.00 1.00 C ATOM 128 SG CYS A 10 7.139 4.198 -12.772 1.00 1.00 S ATOM 0 H CYS A 10 9.613 1.658 -10.823 1.00 1.00 H new ATOM 0 HA CYS A 10 8.676 2.270 -13.517 1.00 1.00 H new ATOM 0 HB2 CYS A 10 8.435 3.360 -10.919 1.00 1.00 H new ATOM 0 HB3 CYS A 10 9.330 4.560 -11.831 1.00 1.00 H new ATOM 133 N SER A 11 11.746 2.996 -12.550 1.00 1.00 N ATOM 134 CA SER A 11 13.084 3.447 -13.053 1.00 1.00 C ATOM 135 C SER A 11 13.479 2.595 -14.264 1.00 1.00 C ATOM 136 O SER A 11 14.205 3.044 -15.132 1.00 1.00 O ATOM 137 CB SER A 11 14.133 3.286 -11.948 1.00 1.00 C ATOM 138 OG SER A 11 13.834 4.176 -10.878 1.00 1.00 O ATOM 0 H SER A 11 11.750 2.617 -11.603 1.00 1.00 H new ATOM 0 HA SER A 11 13.030 4.496 -13.344 1.00 1.00 H new ATOM 0 HB2 SER A 11 14.143 2.257 -11.588 1.00 1.00 H new ATOM 0 HB3 SER A 11 15.127 3.495 -12.342 1.00 1.00 H new ATOM 0 HG SER A 11 12.977 3.925 -10.474 1.00 1.00 H new ATOM 144 N THR A 12 12.990 1.374 -14.315 1.00 1.00 N ATOM 145 CA THR A 12 13.296 0.451 -15.457 1.00 1.00 C ATOM 146 C THR A 12 13.258 1.209 -16.797 1.00 1.00 C ATOM 147 O THR A 12 14.137 1.052 -17.626 1.00 1.00 O ATOM 148 CB THR A 12 12.243 -0.655 -15.484 1.00 1.00 C ATOM 149 OG1 THR A 12 12.312 -1.402 -14.277 1.00 1.00 O ATOM 150 CG2 THR A 12 12.494 -1.586 -16.674 1.00 1.00 C ATOM 0 H THR A 12 12.382 0.974 -13.601 1.00 1.00 H new ATOM 0 HA THR A 12 14.294 0.034 -15.320 1.00 1.00 H new ATOM 0 HB THR A 12 11.255 -0.206 -15.583 1.00 1.00 H new ATOM 0 HG1 THR A 12 11.503 -1.243 -13.747 1.00 1.00 H new ATOM 0 HG21 THR A 12 11.739 -2.372 -16.686 1.00 1.00 H new ATOM 0 HG22 THR A 12 12.439 -1.015 -17.601 1.00 1.00 H new ATOM 0 HG23 THR A 12 13.483 -2.034 -16.583 1.00 1.00 H new ATOM 158 N GLN A 13 12.244 2.018 -17.015 1.00 1.00 N ATOM 159 CA GLN A 13 12.144 2.775 -18.303 1.00 1.00 C ATOM 160 C GLN A 13 12.281 4.285 -18.037 1.00 1.00 C ATOM 161 O GLN A 13 11.511 5.086 -18.540 1.00 1.00 O ATOM 162 CB GLN A 13 10.787 2.482 -18.958 1.00 1.00 C ATOM 163 CG GLN A 13 10.692 0.992 -19.307 1.00 1.00 C ATOM 164 CD GLN A 13 9.539 0.354 -18.529 1.00 1.00 C ATOM 165 OE1 GLN A 13 9.715 -0.068 -17.404 1.00 1.00 O ATOM 166 NE2 GLN A 13 8.360 0.270 -19.081 1.00 1.00 N ATOM 0 H GLN A 13 11.484 2.185 -16.356 1.00 1.00 H new ATOM 0 HA GLN A 13 12.946 2.462 -18.971 1.00 1.00 H new ATOM 0 HB2 GLN A 13 9.979 2.759 -18.281 1.00 1.00 H new ATOM 0 HB3 GLN A 13 10.670 3.084 -19.859 1.00 1.00 H new ATOM 0 HG2 GLN A 13 10.533 0.869 -20.378 1.00 1.00 H new ATOM 0 HG3 GLN A 13 11.629 0.491 -19.064 1.00 1.00 H new ATOM 0 HE21 GLN A 13 8.213 0.625 -20.026 1.00 1.00 H new ATOM 0 HE22 GLN A 13 7.585 -0.150 -18.568 1.00 1.00 H new ATOM 175 N LYS A 14 13.262 4.674 -17.248 1.00 1.00 N ATOM 176 CA LYS A 14 13.468 6.127 -16.936 1.00 1.00 C ATOM 177 C LYS A 14 12.174 6.726 -16.358 1.00 1.00 C ATOM 178 O LYS A 14 11.845 7.876 -16.598 1.00 1.00 O ATOM 179 CB LYS A 14 13.873 6.871 -18.216 1.00 1.00 C ATOM 180 CG LYS A 14 15.226 7.552 -18.008 1.00 1.00 C ATOM 181 CD LYS A 14 15.454 8.593 -19.106 1.00 1.00 C ATOM 182 CE LYS A 14 15.895 7.896 -20.398 1.00 1.00 C ATOM 183 NZ LYS A 14 17.359 7.613 -20.340 1.00 1.00 N ATOM 0 H LYS A 14 13.930 4.043 -16.806 1.00 1.00 H new ATOM 0 HA LYS A 14 14.261 6.232 -16.196 1.00 1.00 H new ATOM 0 HB2 LYS A 14 13.931 6.173 -19.051 1.00 1.00 H new ATOM 0 HB3 LYS A 14 13.117 7.613 -18.472 1.00 1.00 H new ATOM 0 HG2 LYS A 14 15.257 8.030 -17.029 1.00 1.00 H new ATOM 0 HG3 LYS A 14 16.024 6.810 -18.026 1.00 1.00 H new ATOM 0 HD2 LYS A 14 14.538 9.157 -19.281 1.00 1.00 H new ATOM 0 HD3 LYS A 14 16.214 9.308 -18.790 1.00 1.00 H new ATOM 0 HE2 LYS A 14 15.340 6.967 -20.530 1.00 1.00 H new ATOM 0 HE3 LYS A 14 15.670 8.527 -21.258 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 17.587 6.832 -20.987 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 17.888 8.463 -20.622 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 17.623 7.347 -19.370 1.00 1.00 H new ATOM 197 N ALA A 15 11.442 5.952 -15.593 1.00 1.00 N ATOM 198 CA ALA A 15 10.170 6.449 -14.988 1.00 1.00 C ATOM 199 C ALA A 15 10.316 6.510 -13.459 1.00 1.00 C ATOM 200 O ALA A 15 11.293 6.041 -12.901 1.00 1.00 O ATOM 201 CB ALA A 15 9.031 5.491 -15.361 1.00 1.00 C ATOM 0 H ALA A 15 11.676 4.987 -15.361 1.00 1.00 H new ATOM 0 HA ALA A 15 9.948 7.447 -15.365 1.00 1.00 H new ATOM 0 HB1 ALA A 15 8.098 5.847 -14.923 1.00 1.00 H new ATOM 0 HB2 ALA A 15 8.930 5.450 -16.446 1.00 1.00 H new ATOM 0 HB3 ALA A 15 9.254 4.495 -14.980 1.00 1.00 H new ATOM 207 N GLN A 16 9.351 7.082 -12.781 1.00 1.00 N ATOM 208 CA GLN A 16 9.426 7.176 -11.291 1.00 1.00 C ATOM 209 C GLN A 16 8.024 7.039 -10.687 1.00 1.00 C ATOM 210 O GLN A 16 7.060 7.562 -11.216 1.00 1.00 O ATOM 211 CB GLN A 16 10.023 8.530 -10.889 1.00 1.00 C ATOM 212 CG GLN A 16 11.516 8.364 -10.581 1.00 1.00 C ATOM 213 CD GLN A 16 11.697 7.483 -9.341 1.00 1.00 C ATOM 214 OE1 GLN A 16 11.541 7.944 -8.225 1.00 1.00 O ATOM 215 NE2 GLN A 16 12.021 6.225 -9.486 1.00 1.00 N ATOM 0 H GLN A 16 8.513 7.488 -13.197 1.00 1.00 H new ATOM 0 HA GLN A 16 10.059 6.372 -10.916 1.00 1.00 H new ATOM 0 HB2 GLN A 16 9.886 9.252 -11.694 1.00 1.00 H new ATOM 0 HB3 GLN A 16 9.503 8.923 -10.015 1.00 1.00 H new ATOM 0 HG2 GLN A 16 12.025 7.915 -11.434 1.00 1.00 H new ATOM 0 HG3 GLN A 16 11.973 9.340 -10.415 1.00 1.00 H new ATOM 0 HE21 GLN A 16 12.152 5.837 -10.420 1.00 1.00 H new ATOM 0 HE22 GLN A 16 12.143 5.632 -8.665 1.00 1.00 H new ATOM 224 N ALA A 17 7.911 6.337 -9.587 1.00 1.00 N ATOM 225 CA ALA A 17 6.589 6.153 -8.933 1.00 1.00 C ATOM 226 C ALA A 17 6.553 6.936 -7.618 1.00 1.00 C ATOM 227 O ALA A 17 7.282 6.635 -6.689 1.00 1.00 O ATOM 228 CB ALA A 17 6.352 4.667 -8.657 1.00 1.00 C ATOM 0 H ALA A 17 8.690 5.880 -9.113 1.00 1.00 H new ATOM 0 HA ALA A 17 5.805 6.523 -9.594 1.00 1.00 H new ATOM 0 HB1 ALA A 17 5.382 4.536 -8.178 1.00 1.00 H new ATOM 0 HB2 ALA A 17 6.370 4.115 -9.597 1.00 1.00 H new ATOM 0 HB3 ALA A 17 7.135 4.290 -8.000 1.00 1.00 H new ATOM 234 N LYS A 18 5.711 7.940 -7.534 1.00 1.00 N ATOM 235 CA LYS A 18 5.624 8.746 -6.284 1.00 1.00 C ATOM 236 C LYS A 18 4.773 7.997 -5.246 1.00 1.00 C ATOM 237 O LYS A 18 3.562 7.917 -5.350 1.00 1.00 O ATOM 238 CB LYS A 18 5.016 10.128 -6.583 1.00 1.00 C ATOM 239 CG LYS A 18 3.603 9.980 -7.159 1.00 1.00 C ATOM 240 CD LYS A 18 3.401 10.986 -8.294 1.00 1.00 C ATOM 241 CE LYS A 18 2.014 11.624 -8.176 1.00 1.00 C ATOM 242 NZ LYS A 18 1.511 11.976 -9.535 1.00 1.00 N ATOM 0 H LYS A 18 5.081 8.233 -8.281 1.00 1.00 H new ATOM 0 HA LYS A 18 6.626 8.893 -5.881 1.00 1.00 H new ATOM 0 HB2 LYS A 18 4.982 10.722 -5.670 1.00 1.00 H new ATOM 0 HB3 LYS A 18 5.649 10.665 -7.290 1.00 1.00 H new ATOM 0 HG2 LYS A 18 3.455 8.965 -7.529 1.00 1.00 H new ATOM 0 HG3 LYS A 18 2.862 10.146 -6.377 1.00 1.00 H new ATOM 0 HD2 LYS A 18 4.171 11.756 -8.252 1.00 1.00 H new ATOM 0 HD3 LYS A 18 3.502 10.487 -9.258 1.00 1.00 H new ATOM 0 HE2 LYS A 18 1.325 10.934 -7.689 1.00 1.00 H new ATOM 0 HE3 LYS A 18 2.065 12.517 -7.553 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 0.569 12.409 -9.455 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 2.165 12.649 -9.984 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 1.448 11.115 -10.116 1.00 1.00 H new ATOM 256 N CYS A 19 5.414 7.441 -4.244 1.00 1.00 N ATOM 257 CA CYS A 19 4.676 6.690 -3.185 1.00 1.00 C ATOM 258 C CYS A 19 4.240 7.677 -2.094 1.00 1.00 C ATOM 259 O CYS A 19 5.041 8.107 -1.279 1.00 1.00 O ATOM 260 CB CYS A 19 5.600 5.620 -2.593 1.00 1.00 C ATOM 261 SG CYS A 19 4.662 4.545 -1.478 1.00 1.00 S ATOM 0 H CYS A 19 6.425 7.477 -4.116 1.00 1.00 H new ATOM 0 HA CYS A 19 3.795 6.205 -3.605 1.00 1.00 H new ATOM 0 HB2 CYS A 19 6.046 5.029 -3.393 1.00 1.00 H new ATOM 0 HB3 CYS A 19 6.419 6.093 -2.052 1.00 1.00 H new ATOM 266 N ASP A 20 2.981 8.053 -2.084 1.00 1.00 N ATOM 267 CA ASP A 20 2.493 9.031 -1.062 1.00 1.00 C ATOM 268 C ASP A 20 1.138 8.589 -0.504 1.00 1.00 C ATOM 269 O ASP A 20 0.288 8.104 -1.228 1.00 1.00 O ATOM 270 CB ASP A 20 2.352 10.415 -1.708 1.00 1.00 C ATOM 271 CG ASP A 20 3.723 10.903 -2.191 1.00 1.00 C ATOM 272 OD1 ASP A 20 4.445 11.473 -1.388 1.00 1.00 O ATOM 273 OD2 ASP A 20 4.029 10.699 -3.354 1.00 1.00 O ATOM 0 H ASP A 20 2.272 7.724 -2.740 1.00 1.00 H new ATOM 0 HA ASP A 20 3.213 9.075 -0.245 1.00 1.00 H new ATOM 0 HB2 ASP A 20 1.657 10.366 -2.546 1.00 1.00 H new ATOM 0 HB3 ASP A 20 1.936 11.122 -0.990 1.00 1.00 H new ATOM 278 N ASN A 21 0.940 8.756 0.782 1.00 1.00 N ATOM 279 CA ASN A 21 -0.345 8.352 1.421 1.00 1.00 C ATOM 280 C ASN A 21 -0.638 6.882 1.088 1.00 1.00 C ATOM 281 O ASN A 21 -1.762 6.510 0.797 1.00 1.00 O ATOM 282 CB ASN A 21 -1.476 9.252 0.900 1.00 1.00 C ATOM 283 CG ASN A 21 -2.591 9.335 1.944 1.00 1.00 C ATOM 284 OD1 ASN A 21 -3.596 8.663 1.831 1.00 1.00 O ATOM 285 ND2 ASN A 21 -2.457 10.140 2.964 1.00 1.00 N ATOM 0 H ASN A 21 1.625 9.160 1.421 1.00 1.00 H new ATOM 0 HA ASN A 21 -0.274 8.463 2.503 1.00 1.00 H new ATOM 0 HB2 ASN A 21 -1.091 10.249 0.685 1.00 1.00 H new ATOM 0 HB3 ASN A 21 -1.869 8.854 -0.035 1.00 1.00 H new ATOM 0 HD21 ASN A 21 -3.196 10.203 3.664 1.00 1.00 H new ATOM 0 HD22 ASN A 21 -1.613 10.705 3.060 1.00 1.00 H new ATOM 292 N ASP A 22 0.373 6.049 1.112 1.00 1.00 N ATOM 293 CA ASP A 22 0.190 4.602 0.780 1.00 1.00 C ATOM 294 C ASP A 22 -0.324 4.475 -0.655 1.00 1.00 C ATOM 295 O ASP A 22 -1.058 3.556 -0.981 1.00 1.00 O ATOM 296 CB ASP A 22 -0.798 3.968 1.764 1.00 1.00 C ATOM 297 CG ASP A 22 -0.511 2.467 1.899 1.00 1.00 C ATOM 298 OD1 ASP A 22 0.416 2.124 2.603 1.00 1.00 O ATOM 299 OD2 ASP A 22 -1.234 1.691 1.298 1.00 1.00 O ATOM 0 H ASP A 22 1.329 6.314 1.350 1.00 1.00 H new ATOM 0 HA ASP A 22 1.143 4.080 0.862 1.00 1.00 H new ATOM 0 HB2 ASP A 22 -0.716 4.452 2.737 1.00 1.00 H new ATOM 0 HB3 ASP A 22 -1.820 4.122 1.417 1.00 1.00 H new ATOM 304 N LYS A 23 0.044 5.394 -1.522 1.00 1.00 N ATOM 305 CA LYS A 23 -0.418 5.332 -2.940 1.00 1.00 C ATOM 306 C LYS A 23 0.750 5.609 -3.883 1.00 1.00 C ATOM 307 O LYS A 23 1.233 6.723 -3.982 1.00 1.00 O ATOM 308 CB LYS A 23 -1.517 6.377 -3.164 1.00 1.00 C ATOM 309 CG LYS A 23 -2.875 5.784 -2.780 1.00 1.00 C ATOM 310 CD LYS A 23 -3.922 6.898 -2.710 1.00 1.00 C ATOM 311 CE LYS A 23 -3.879 7.555 -1.327 1.00 1.00 C ATOM 312 NZ LYS A 23 -4.375 8.957 -1.424 1.00 1.00 N ATOM 0 H LYS A 23 0.648 6.186 -1.302 1.00 1.00 H new ATOM 0 HA LYS A 23 -0.812 4.336 -3.145 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -1.315 7.266 -2.566 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.528 6.690 -4.208 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -3.176 5.034 -3.512 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -2.803 5.278 -1.817 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -3.729 7.641 -3.483 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -4.915 6.491 -2.900 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -4.492 6.989 -0.625 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -2.860 7.545 -0.940 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -4.345 9.402 -0.484 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -3.773 9.494 -2.080 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -5.354 8.955 -1.775 1.00 1.00 H new ATOM 326 N CYS A 24 1.211 4.594 -4.575 1.00 1.00 N ATOM 327 CA CYS A 24 2.356 4.770 -5.517 1.00 1.00 C ATOM 328 C CYS A 24 1.820 5.168 -6.897 1.00 1.00 C ATOM 329 O CYS A 24 1.013 4.469 -7.485 1.00 1.00 O ATOM 330 CB CYS A 24 3.137 3.453 -5.613 1.00 1.00 C ATOM 331 SG CYS A 24 3.773 3.228 -7.295 1.00 1.00 S ATOM 0 H CYS A 24 0.839 3.646 -4.525 1.00 1.00 H new ATOM 0 HA CYS A 24 3.021 5.554 -5.154 1.00 1.00 H new ATOM 0 HB2 CYS A 24 3.963 3.458 -4.901 1.00 1.00 H new ATOM 0 HB3 CYS A 24 2.490 2.617 -5.345 1.00 1.00 H new ATOM 336 N VAL A 25 2.261 6.293 -7.410 1.00 1.00 N ATOM 337 CA VAL A 25 1.787 6.752 -8.754 1.00 1.00 C ATOM 338 C VAL A 25 2.967 6.740 -9.735 1.00 1.00 C ATOM 339 O VAL A 25 3.820 7.608 -9.704 1.00 1.00 O ATOM 340 CB VAL A 25 1.209 8.173 -8.649 1.00 1.00 C ATOM 341 CG1 VAL A 25 0.317 8.454 -9.859 1.00 1.00 C ATOM 342 CG2 VAL A 25 0.379 8.307 -7.367 1.00 1.00 C ATOM 0 H VAL A 25 2.930 6.914 -6.954 1.00 1.00 H new ATOM 0 HA VAL A 25 1.006 6.081 -9.113 1.00 1.00 H new ATOM 0 HB VAL A 25 2.030 8.889 -8.623 1.00 1.00 H new ATOM 0 HG11 VAL A 25 -0.092 9.461 -9.783 1.00 1.00 H new ATOM 0 HG12 VAL A 25 0.906 8.369 -10.772 1.00 1.00 H new ATOM 0 HG13 VAL A 25 -0.499 7.732 -9.885 1.00 1.00 H new ATOM 0 HG21 VAL A 25 -0.027 9.316 -7.300 1.00 1.00 H new ATOM 0 HG22 VAL A 25 -0.439 7.587 -7.387 1.00 1.00 H new ATOM 0 HG23 VAL A 25 1.012 8.113 -6.501 1.00 1.00 H new ATOM 352 N CYS A 26 3.018 5.751 -10.599 1.00 1.00 N ATOM 353 CA CYS A 26 4.139 5.658 -11.586 1.00 1.00 C ATOM 354 C CYS A 26 3.945 6.698 -12.697 1.00 1.00 C ATOM 355 O CYS A 26 2.852 6.882 -13.205 1.00 1.00 O ATOM 356 CB CYS A 26 4.168 4.253 -12.198 1.00 1.00 C ATOM 357 SG CYS A 26 5.662 3.388 -11.657 1.00 1.00 S ATOM 0 H CYS A 26 2.328 5.003 -10.661 1.00 1.00 H new ATOM 0 HA CYS A 26 5.082 5.852 -11.075 1.00 1.00 H new ATOM 0 HB2 CYS A 26 3.282 3.695 -11.895 1.00 1.00 H new ATOM 0 HB3 CYS A 26 4.147 4.318 -13.286 1.00 1.00 H new ATOM 362 N GLU A 27 5.005 7.372 -13.079 1.00 1.00 N ATOM 363 CA GLU A 27 4.907 8.402 -14.160 1.00 1.00 C ATOM 364 C GLU A 27 6.216 8.433 -14.968 1.00 1.00 C ATOM 365 O GLU A 27 7.284 8.207 -14.424 1.00 1.00 O ATOM 366 CB GLU A 27 4.646 9.781 -13.534 1.00 1.00 C ATOM 367 CG GLU A 27 5.842 10.208 -12.669 1.00 1.00 C ATOM 368 CD GLU A 27 5.359 10.600 -11.269 1.00 1.00 C ATOM 369 OE1 GLU A 27 4.799 11.676 -11.134 1.00 1.00 O ATOM 370 OE2 GLU A 27 5.560 9.818 -10.353 1.00 1.00 O ATOM 0 H GLU A 27 5.938 7.251 -12.685 1.00 1.00 H new ATOM 0 HA GLU A 27 4.083 8.149 -14.827 1.00 1.00 H new ATOM 0 HB2 GLU A 27 4.474 10.518 -14.319 1.00 1.00 H new ATOM 0 HB3 GLU A 27 3.742 9.747 -12.926 1.00 1.00 H new ATOM 0 HG2 GLU A 27 6.562 9.392 -12.600 1.00 1.00 H new ATOM 0 HG3 GLU A 27 6.357 11.049 -13.134 1.00 1.00 H new