USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 194 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+ -169:sc= -0.437 (180deg=-0.779) USER MOD Single : A 2 SER OG : rot 58:sc= 0.568 USER MOD Single : A 9 HIS : no HE2:sc= 0.106 K(o=0.11,f=-0.45) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 178:sc= -0.462 USER MOD Single : A 13 GLN : amide:sc= 0.132 X(o=0.13,f=-0.028) USER MOD Single : A 14 LYS NZ :NH3+ 158:sc= -0.0469 (180deg=-0.473) USER MOD Single : A 16 GLN : amide:sc= -0.525 X(o=-0.53,f=-0.3) USER MOD Single : A 18 LYS NZ :NH3+ -154:sc= -0.0384 (180deg=-0.205) USER MOD Single : A 21 ASN : amide:sc= 0.00969 X(o=0.0097,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.788 0.006 -0.168 1.00 1.00 N ATOM 2 CA VAL A 1 1.635 -0.126 -1.394 1.00 1.00 C ATOM 3 C VAL A 1 3.112 0.065 -1.030 1.00 1.00 C ATOM 4 O VAL A 1 3.445 0.846 -0.150 1.00 1.00 O ATOM 5 CB VAL A 1 1.222 0.908 -2.450 1.00 1.00 C ATOM 6 CG1 VAL A 1 -0.289 0.873 -2.655 1.00 1.00 C ATOM 7 CG2 VAL A 1 1.640 2.312 -1.997 1.00 1.00 C ATOM 0 H1 VAL A 1 -0.181 -0.305 -0.381 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.183 -0.584 0.592 1.00 1.00 H new ATOM 0 H3 VAL A 1 0.773 1.000 0.138 1.00 1.00 H new ATOM 0 HA VAL A 1 1.491 -1.124 -1.809 1.00 1.00 H new ATOM 0 HB VAL A 1 1.719 0.666 -3.390 1.00 1.00 H new ATOM 0 HG11 VAL A 1 -0.571 1.611 -3.406 1.00 1.00 H new ATOM 0 HG12 VAL A 1 -0.588 -0.120 -2.991 1.00 1.00 H new ATOM 0 HG13 VAL A 1 -0.789 1.103 -1.714 1.00 1.00 H new ATOM 0 HG21 VAL A 1 1.344 3.041 -2.751 1.00 1.00 H new ATOM 0 HG22 VAL A 1 1.152 2.550 -1.052 1.00 1.00 H new ATOM 0 HG23 VAL A 1 2.722 2.345 -1.866 1.00 1.00 H new ATOM 19 N SER A 2 4.000 -0.621 -1.702 1.00 1.00 N ATOM 20 CA SER A 2 5.456 -0.473 -1.405 1.00 1.00 C ATOM 21 C SER A 2 6.003 0.758 -2.115 1.00 1.00 C ATOM 22 O SER A 2 5.653 1.044 -3.249 1.00 1.00 O ATOM 23 CB SER A 2 6.225 -1.710 -1.897 1.00 1.00 C ATOM 24 OG SER A 2 7.575 -1.347 -2.209 1.00 1.00 O ATOM 0 H SER A 2 3.778 -1.281 -2.448 1.00 1.00 H new ATOM 0 HA SER A 2 5.582 -0.369 -0.327 1.00 1.00 H new ATOM 0 HB2 SER A 2 6.215 -2.485 -1.131 1.00 1.00 H new ATOM 0 HB3 SER A 2 5.737 -2.126 -2.778 1.00 1.00 H new ATOM 0 HG SER A 2 8.001 -0.960 -1.416 1.00 1.00 H new ATOM 30 N CYS A 3 6.891 1.464 -1.466 1.00 1.00 N ATOM 31 CA CYS A 3 7.506 2.654 -2.093 1.00 1.00 C ATOM 32 C CYS A 3 8.957 2.312 -2.464 1.00 1.00 C ATOM 33 O CYS A 3 9.827 3.162 -2.483 1.00 1.00 O ATOM 34 CB CYS A 3 7.456 3.840 -1.120 1.00 1.00 C ATOM 35 SG CYS A 3 5.750 4.079 -0.561 1.00 1.00 S ATOM 0 H CYS A 3 7.215 1.259 -0.521 1.00 1.00 H new ATOM 0 HA CYS A 3 6.959 2.935 -2.993 1.00 1.00 H new ATOM 0 HB2 CYS A 3 8.108 3.654 -0.267 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.821 4.743 -1.609 1.00 1.00 H new ATOM 40 N GLU A 4 9.207 1.052 -2.767 1.00 1.00 N ATOM 41 CA GLU A 4 10.573 0.614 -3.145 1.00 1.00 C ATOM 42 C GLU A 4 10.524 -0.062 -4.516 1.00 1.00 C ATOM 43 O GLU A 4 11.210 0.327 -5.442 1.00 1.00 O ATOM 44 CB GLU A 4 11.107 -0.357 -2.096 1.00 1.00 C ATOM 45 CG GLU A 4 12.569 -0.024 -1.780 1.00 1.00 C ATOM 46 CD GLU A 4 13.484 -0.688 -2.816 1.00 1.00 C ATOM 47 OE1 GLU A 4 13.881 -1.818 -2.587 1.00 1.00 O ATOM 48 OE2 GLU A 4 13.773 -0.054 -3.819 1.00 1.00 O ATOM 0 H GLU A 4 8.507 0.311 -2.765 1.00 1.00 H new ATOM 0 HA GLU A 4 11.237 1.477 -3.195 1.00 1.00 H new ATOM 0 HB2 GLU A 4 10.506 -0.294 -1.189 1.00 1.00 H new ATOM 0 HB3 GLU A 4 11.028 -1.381 -2.461 1.00 1.00 H new ATOM 0 HG2 GLU A 4 12.717 1.056 -1.789 1.00 1.00 H new ATOM 0 HG3 GLU A 4 12.824 -0.372 -0.779 1.00 1.00 H new ATOM 55 N ASP A 5 9.707 -1.085 -4.654 1.00 1.00 N ATOM 56 CA ASP A 5 9.595 -1.796 -5.965 1.00 1.00 C ATOM 57 C ASP A 5 8.842 -0.912 -6.969 1.00 1.00 C ATOM 58 O ASP A 5 9.116 -0.945 -8.155 1.00 1.00 O ATOM 59 CB ASP A 5 8.839 -3.115 -5.775 1.00 1.00 C ATOM 60 CG ASP A 5 9.400 -4.170 -6.735 1.00 1.00 C ATOM 61 OD1 ASP A 5 8.914 -4.249 -7.851 1.00 1.00 O ATOM 62 OD2 ASP A 5 10.310 -4.880 -6.337 1.00 1.00 O ATOM 0 H ASP A 5 9.114 -1.456 -3.912 1.00 1.00 H new ATOM 0 HA ASP A 5 10.595 -2.005 -6.346 1.00 1.00 H new ATOM 0 HB2 ASP A 5 8.937 -3.457 -4.745 1.00 1.00 H new ATOM 0 HB3 ASP A 5 7.775 -2.967 -5.962 1.00 1.00 H new ATOM 67 N CYS A 6 7.900 -0.118 -6.500 1.00 1.00 N ATOM 68 CA CYS A 6 7.128 0.774 -7.418 1.00 1.00 C ATOM 69 C CYS A 6 8.093 1.723 -8.152 1.00 1.00 C ATOM 70 O CYS A 6 8.087 1.762 -9.369 1.00 1.00 O ATOM 71 CB CYS A 6 6.100 1.578 -6.607 1.00 1.00 C ATOM 72 SG CYS A 6 5.689 3.108 -7.483 1.00 1.00 S ATOM 0 H CYS A 6 7.636 -0.054 -5.517 1.00 1.00 H new ATOM 0 HA CYS A 6 6.601 0.171 -8.157 1.00 1.00 H new ATOM 0 HB2 CYS A 6 5.200 0.983 -6.453 1.00 1.00 H new ATOM 0 HB3 CYS A 6 6.502 1.810 -5.621 1.00 1.00 H new ATOM 77 N PRO A 7 8.915 2.443 -7.405 1.00 1.00 N ATOM 78 CA PRO A 7 9.905 3.373 -7.988 1.00 1.00 C ATOM 79 C PRO A 7 11.054 2.590 -8.637 1.00 1.00 C ATOM 80 O PRO A 7 11.598 3.006 -9.646 1.00 1.00 O ATOM 81 CB PRO A 7 10.383 4.204 -6.794 1.00 1.00 C ATOM 82 CG PRO A 7 10.072 3.369 -5.534 1.00 1.00 C ATOM 83 CD PRO A 7 8.939 2.400 -5.923 1.00 1.00 C ATOM 0 HA PRO A 7 9.493 4.001 -8.778 1.00 1.00 H new ATOM 0 HB2 PRO A 7 11.450 4.413 -6.868 1.00 1.00 H new ATOM 0 HB3 PRO A 7 9.871 5.166 -6.759 1.00 1.00 H new ATOM 0 HG2 PRO A 7 10.955 2.822 -5.203 1.00 1.00 H new ATOM 0 HG3 PRO A 7 9.767 4.011 -4.708 1.00 1.00 H new ATOM 0 HD2 PRO A 7 9.134 1.392 -5.557 1.00 1.00 H new ATOM 0 HD3 PRO A 7 7.984 2.713 -5.500 1.00 1.00 H new ATOM 91 N GLU A 8 11.414 1.453 -8.078 1.00 1.00 N ATOM 92 CA GLU A 8 12.510 0.631 -8.674 1.00 1.00 C ATOM 93 C GLU A 8 12.100 0.218 -10.089 1.00 1.00 C ATOM 94 O GLU A 8 12.836 0.406 -11.044 1.00 1.00 O ATOM 95 CB GLU A 8 12.750 -0.604 -7.807 1.00 1.00 C ATOM 96 CG GLU A 8 13.653 -1.606 -8.544 1.00 1.00 C ATOM 97 CD GLU A 8 12.794 -2.680 -9.229 1.00 1.00 C ATOM 98 OE1 GLU A 8 12.101 -3.400 -8.524 1.00 1.00 O ATOM 99 OE2 GLU A 8 12.844 -2.764 -10.446 1.00 1.00 O ATOM 0 H GLU A 8 10.993 1.063 -7.235 1.00 1.00 H new ATOM 0 HA GLU A 8 13.433 1.208 -8.719 1.00 1.00 H new ATOM 0 HB2 GLU A 8 13.214 -0.311 -6.865 1.00 1.00 H new ATOM 0 HB3 GLU A 8 11.798 -1.075 -7.561 1.00 1.00 H new ATOM 0 HG2 GLU A 8 14.259 -1.085 -9.286 1.00 1.00 H new ATOM 0 HG3 GLU A 8 14.342 -2.073 -7.841 1.00 1.00 H new ATOM 106 N HIS A 9 10.920 -0.316 -10.221 1.00 1.00 N ATOM 107 CA HIS A 9 10.431 -0.729 -11.567 1.00 1.00 C ATOM 108 C HIS A 9 10.119 0.511 -12.393 1.00 1.00 C ATOM 109 O HIS A 9 10.106 0.466 -13.610 1.00 1.00 O ATOM 110 CB HIS A 9 9.181 -1.601 -11.432 1.00 1.00 C ATOM 111 CG HIS A 9 9.548 -3.039 -11.678 1.00 1.00 C ATOM 112 ND1 HIS A 9 9.951 -3.884 -10.657 1.00 1.00 N ATOM 113 CD2 HIS A 9 9.584 -3.791 -12.826 1.00 1.00 C ATOM 114 CE1 HIS A 9 10.209 -5.085 -11.205 1.00 1.00 C ATOM 115 NE2 HIS A 9 10.004 -5.084 -12.524 1.00 1.00 N ATOM 0 H HIS A 9 10.270 -0.485 -9.453 1.00 1.00 H new ATOM 0 HA HIS A 9 11.205 -1.311 -12.067 1.00 1.00 H new ATOM 0 HB2 HIS A 9 8.751 -1.489 -10.437 1.00 1.00 H new ATOM 0 HB3 HIS A 9 8.421 -1.281 -12.145 1.00 1.00 H new ATOM 0 HD1 HIS A 9 10.036 -3.640 -9.670 1.00 1.00 H new ATOM 0 HD2 HIS A 9 9.326 -3.434 -13.812 1.00 1.00 H new ATOM 0 HE1 HIS A 9 10.542 -5.946 -10.645 1.00 1.00 H new ATOM 123 N CYS A 10 9.911 1.631 -11.744 1.00 1.00 N ATOM 124 CA CYS A 10 9.652 2.892 -12.493 1.00 1.00 C ATOM 125 C CYS A 10 10.974 3.314 -13.146 1.00 1.00 C ATOM 126 O CYS A 10 11.001 3.804 -14.260 1.00 1.00 O ATOM 127 CB CYS A 10 9.177 3.979 -11.521 1.00 1.00 C ATOM 128 SG CYS A 10 7.740 4.836 -12.210 1.00 1.00 S ATOM 0 H CYS A 10 9.910 1.722 -10.728 1.00 1.00 H new ATOM 0 HA CYS A 10 8.880 2.746 -13.249 1.00 1.00 H new ATOM 0 HB2 CYS A 10 8.919 3.533 -10.561 1.00 1.00 H new ATOM 0 HB3 CYS A 10 9.982 4.691 -11.336 1.00 1.00 H new ATOM 133 N SER A 11 12.075 3.087 -12.461 1.00 1.00 N ATOM 134 CA SER A 11 13.414 3.445 -13.027 1.00 1.00 C ATOM 135 C SER A 11 13.702 2.558 -14.242 1.00 1.00 C ATOM 136 O SER A 11 14.390 2.964 -15.164 1.00 1.00 O ATOM 137 CB SER A 11 14.493 3.227 -11.964 1.00 1.00 C ATOM 138 OG SER A 11 15.621 4.039 -12.265 1.00 1.00 O ATOM 0 H SER A 11 12.100 2.668 -11.532 1.00 1.00 H new ATOM 0 HA SER A 11 13.415 4.492 -13.331 1.00 1.00 H new ATOM 0 HB2 SER A 11 14.103 3.477 -10.977 1.00 1.00 H new ATOM 0 HB3 SER A 11 14.784 2.177 -11.935 1.00 1.00 H new ATOM 0 HG SER A 11 16.313 3.903 -11.585 1.00 1.00 H new ATOM 144 N THR A 12 13.175 1.350 -14.239 1.00 1.00 N ATOM 145 CA THR A 12 13.386 0.395 -15.377 1.00 1.00 C ATOM 146 C THR A 12 13.255 1.111 -16.731 1.00 1.00 C ATOM 147 O THR A 12 13.992 0.822 -17.657 1.00 1.00 O ATOM 148 CB THR A 12 12.329 -0.703 -15.296 1.00 1.00 C ATOM 149 OG1 THR A 12 12.442 -1.378 -14.051 1.00 1.00 O ATOM 150 CG2 THR A 12 12.537 -1.702 -16.435 1.00 1.00 C ATOM 0 H THR A 12 12.599 0.982 -13.482 1.00 1.00 H new ATOM 0 HA THR A 12 14.390 -0.023 -15.301 1.00 1.00 H new ATOM 0 HB THR A 12 11.338 -0.257 -15.382 1.00 1.00 H new ATOM 0 HG1 THR A 12 11.742 -2.061 -13.984 1.00 1.00 H new ATOM 0 HG21 THR A 12 11.781 -2.485 -16.375 1.00 1.00 H new ATOM 0 HG22 THR A 12 12.450 -1.187 -17.391 1.00 1.00 H new ATOM 0 HG23 THR A 12 13.528 -2.148 -16.352 1.00 1.00 H new ATOM 158 N GLN A 13 12.320 2.029 -16.864 1.00 1.00 N ATOM 159 CA GLN A 13 12.148 2.739 -18.172 1.00 1.00 C ATOM 160 C GLN A 13 12.172 4.262 -17.963 1.00 1.00 C ATOM 161 O GLN A 13 11.418 4.990 -18.587 1.00 1.00 O ATOM 162 CB GLN A 13 10.810 2.320 -18.800 1.00 1.00 C ATOM 163 CG GLN A 13 10.871 0.846 -19.215 1.00 1.00 C ATOM 164 CD GLN A 13 11.619 0.716 -20.545 1.00 1.00 C ATOM 165 OE1 GLN A 13 11.043 0.891 -21.600 1.00 1.00 O ATOM 166 NE2 GLN A 13 12.889 0.410 -20.541 1.00 1.00 N ATOM 0 H GLN A 13 11.674 2.313 -16.127 1.00 1.00 H new ATOM 0 HA GLN A 13 12.968 2.469 -18.837 1.00 1.00 H new ATOM 0 HB2 GLN A 13 9.999 2.474 -18.088 1.00 1.00 H new ATOM 0 HB3 GLN A 13 10.594 2.943 -19.668 1.00 1.00 H new ATOM 0 HG2 GLN A 13 11.374 0.262 -18.445 1.00 1.00 H new ATOM 0 HG3 GLN A 13 9.863 0.443 -19.313 1.00 1.00 H new ATOM 0 HE21 GLN A 13 13.375 0.263 -19.657 1.00 1.00 H new ATOM 0 HE22 GLN A 13 13.394 0.319 -21.422 1.00 1.00 H new ATOM 175 N LYS A 14 13.036 4.746 -17.095 1.00 1.00 N ATOM 176 CA LYS A 14 13.117 6.221 -16.841 1.00 1.00 C ATOM 177 C LYS A 14 11.717 6.750 -16.492 1.00 1.00 C ATOM 178 O LYS A 14 11.212 7.680 -17.099 1.00 1.00 O ATOM 179 CB LYS A 14 13.664 6.925 -18.093 1.00 1.00 C ATOM 180 CG LYS A 14 14.929 7.709 -17.733 1.00 1.00 C ATOM 181 CD LYS A 14 14.772 9.171 -18.166 1.00 1.00 C ATOM 182 CE LYS A 14 13.728 9.864 -17.284 1.00 1.00 C ATOM 183 NZ LYS A 14 14.247 9.987 -15.889 1.00 1.00 N ATOM 0 H LYS A 14 13.688 4.180 -16.552 1.00 1.00 H new ATOM 0 HA LYS A 14 13.789 6.421 -16.006 1.00 1.00 H new ATOM 0 HB2 LYS A 14 13.888 6.190 -18.867 1.00 1.00 H new ATOM 0 HB3 LYS A 14 12.911 7.599 -18.501 1.00 1.00 H new ATOM 0 HG2 LYS A 14 15.109 7.655 -16.659 1.00 1.00 H new ATOM 0 HG3 LYS A 14 15.795 7.265 -18.224 1.00 1.00 H new ATOM 0 HD2 LYS A 14 15.728 9.688 -18.088 1.00 1.00 H new ATOM 0 HD3 LYS A 14 14.468 9.220 -19.212 1.00 1.00 H new ATOM 0 HE2 LYS A 14 13.497 10.851 -17.685 1.00 1.00 H new ATOM 0 HE3 LYS A 14 12.799 9.294 -17.287 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 13.742 10.752 -15.397 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 14.097 9.091 -15.382 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 15.264 10.204 -15.915 1.00 1.00 H new ATOM 197 N ALA A 15 11.087 6.141 -15.518 1.00 1.00 N ATOM 198 CA ALA A 15 9.716 6.564 -15.106 1.00 1.00 C ATOM 199 C ALA A 15 9.759 7.123 -13.676 1.00 1.00 C ATOM 200 O ALA A 15 10.486 6.632 -12.830 1.00 1.00 O ATOM 201 CB ALA A 15 8.781 5.350 -15.163 1.00 1.00 C ATOM 0 H ALA A 15 11.470 5.360 -14.986 1.00 1.00 H new ATOM 0 HA ALA A 15 9.349 7.339 -15.779 1.00 1.00 H new ATOM 0 HB1 ALA A 15 7.777 5.650 -14.863 1.00 1.00 H new ATOM 0 HB2 ALA A 15 8.755 4.958 -16.180 1.00 1.00 H new ATOM 0 HB3 ALA A 15 9.146 4.578 -14.486 1.00 1.00 H new ATOM 207 N GLN A 16 8.984 8.148 -13.409 1.00 1.00 N ATOM 208 CA GLN A 16 8.967 8.755 -12.039 1.00 1.00 C ATOM 209 C GLN A 16 7.924 8.049 -11.169 1.00 1.00 C ATOM 210 O GLN A 16 6.834 7.740 -11.613 1.00 1.00 O ATOM 211 CB GLN A 16 8.611 10.239 -12.138 1.00 1.00 C ATOM 212 CG GLN A 16 9.348 11.025 -11.049 1.00 1.00 C ATOM 213 CD GLN A 16 8.588 10.909 -9.722 1.00 1.00 C ATOM 214 OE1 GLN A 16 9.144 10.483 -8.729 1.00 1.00 O ATOM 215 NE2 GLN A 16 7.333 11.270 -9.662 1.00 1.00 N ATOM 0 H GLN A 16 8.360 8.592 -14.083 1.00 1.00 H new ATOM 0 HA GLN A 16 9.954 8.641 -11.590 1.00 1.00 H new ATOM 0 HB2 GLN A 16 8.882 10.622 -13.122 1.00 1.00 H new ATOM 0 HB3 GLN A 16 7.535 10.372 -12.029 1.00 1.00 H new ATOM 0 HG2 GLN A 16 10.362 10.641 -10.933 1.00 1.00 H new ATOM 0 HG3 GLN A 16 9.435 12.072 -11.339 1.00 1.00 H new ATOM 0 HE21 GLN A 16 6.865 11.628 -10.495 1.00 1.00 H new ATOM 0 HE22 GLN A 16 6.822 11.194 -8.783 1.00 1.00 H new ATOM 224 N ALA A 17 8.257 7.807 -9.927 1.00 1.00 N ATOM 225 CA ALA A 17 7.315 7.138 -8.999 1.00 1.00 C ATOM 226 C ALA A 17 7.090 8.029 -7.773 1.00 1.00 C ATOM 227 O ALA A 17 8.020 8.357 -7.057 1.00 1.00 O ATOM 228 CB ALA A 17 7.908 5.802 -8.562 1.00 1.00 C ATOM 0 H ALA A 17 9.158 8.051 -9.516 1.00 1.00 H new ATOM 0 HA ALA A 17 6.362 6.967 -9.499 1.00 1.00 H new ATOM 0 HB1 ALA A 17 7.220 5.304 -7.879 1.00 1.00 H new ATOM 0 HB2 ALA A 17 8.070 5.172 -9.437 1.00 1.00 H new ATOM 0 HB3 ALA A 17 8.859 5.974 -8.058 1.00 1.00 H new ATOM 234 N LYS A 18 5.864 8.425 -7.530 1.00 1.00 N ATOM 235 CA LYS A 18 5.576 9.300 -6.358 1.00 1.00 C ATOM 236 C LYS A 18 4.822 8.504 -5.280 1.00 1.00 C ATOM 237 O LYS A 18 3.633 8.265 -5.383 1.00 1.00 O ATOM 238 CB LYS A 18 4.747 10.522 -6.790 1.00 1.00 C ATOM 239 CG LYS A 18 3.657 10.107 -7.781 1.00 1.00 C ATOM 240 CD LYS A 18 2.664 11.257 -7.964 1.00 1.00 C ATOM 241 CE LYS A 18 2.223 11.329 -9.429 1.00 1.00 C ATOM 242 NZ LYS A 18 0.751 11.551 -9.500 1.00 1.00 N ATOM 0 H LYS A 18 5.052 8.178 -8.095 1.00 1.00 H new ATOM 0 HA LYS A 18 6.521 9.651 -5.944 1.00 1.00 H new ATOM 0 HB2 LYS A 18 4.293 10.989 -5.916 1.00 1.00 H new ATOM 0 HB3 LYS A 18 5.398 11.267 -7.247 1.00 1.00 H new ATOM 0 HG2 LYS A 18 4.104 9.843 -8.739 1.00 1.00 H new ATOM 0 HG3 LYS A 18 3.139 9.220 -7.416 1.00 1.00 H new ATOM 0 HD2 LYS A 18 1.797 11.108 -7.320 1.00 1.00 H new ATOM 0 HD3 LYS A 18 3.124 12.199 -7.666 1.00 1.00 H new ATOM 0 HE2 LYS A 18 2.747 12.138 -9.937 1.00 1.00 H new ATOM 0 HE3 LYS A 18 2.486 10.405 -9.944 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 0.386 11.175 -10.398 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 0.288 11.064 -8.707 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 0.551 12.570 -9.445 1.00 1.00 H new ATOM 256 N CYS A 19 5.520 8.103 -4.241 1.00 1.00 N ATOM 257 CA CYS A 19 4.874 7.331 -3.132 1.00 1.00 C ATOM 258 C CYS A 19 4.277 8.320 -2.123 1.00 1.00 C ATOM 259 O CYS A 19 4.996 9.032 -1.442 1.00 1.00 O ATOM 260 CB CYS A 19 5.930 6.445 -2.452 1.00 1.00 C ATOM 261 SG CYS A 19 5.422 6.065 -0.756 1.00 1.00 S ATOM 0 H CYS A 19 6.517 8.280 -4.115 1.00 1.00 H new ATOM 0 HA CYS A 19 4.080 6.695 -3.524 1.00 1.00 H new ATOM 0 HB2 CYS A 19 6.060 5.522 -3.017 1.00 1.00 H new ATOM 0 HB3 CYS A 19 6.894 6.954 -2.446 1.00 1.00 H new ATOM 266 N ASP A 20 2.968 8.378 -2.034 1.00 1.00 N ATOM 267 CA ASP A 20 2.320 9.330 -1.081 1.00 1.00 C ATOM 268 C ASP A 20 0.951 8.804 -0.643 1.00 1.00 C ATOM 269 O ASP A 20 0.233 8.189 -1.415 1.00 1.00 O ATOM 270 CB ASP A 20 2.147 10.690 -1.765 1.00 1.00 C ATOM 271 CG ASP A 20 2.063 11.795 -0.704 1.00 1.00 C ATOM 272 OD1 ASP A 20 3.105 12.297 -0.313 1.00 1.00 O ATOM 273 OD2 ASP A 20 0.957 12.123 -0.304 1.00 1.00 O ATOM 0 H ASP A 20 2.323 7.807 -2.580 1.00 1.00 H new ATOM 0 HA ASP A 20 2.954 9.433 -0.200 1.00 1.00 H new ATOM 0 HB2 ASP A 20 2.985 10.880 -2.436 1.00 1.00 H new ATOM 0 HB3 ASP A 20 1.244 10.689 -2.375 1.00 1.00 H new ATOM 278 N ASN A 21 0.589 9.044 0.594 1.00 1.00 N ATOM 279 CA ASN A 21 -0.722 8.571 1.122 1.00 1.00 C ATOM 280 C ASN A 21 -0.860 7.062 0.869 1.00 1.00 C ATOM 281 O ASN A 21 -1.917 6.574 0.499 1.00 1.00 O ATOM 282 CB ASN A 21 -1.855 9.332 0.417 1.00 1.00 C ATOM 283 CG ASN A 21 -3.014 9.551 1.394 1.00 1.00 C ATOM 284 OD1 ASN A 21 -3.083 10.572 2.051 1.00 1.00 O ATOM 285 ND2 ASN A 21 -3.933 8.633 1.518 1.00 1.00 N ATOM 0 H ASN A 21 1.158 9.556 1.268 1.00 1.00 H new ATOM 0 HA ASN A 21 -0.779 8.757 2.195 1.00 1.00 H new ATOM 0 HB2 ASN A 21 -1.489 10.291 0.051 1.00 1.00 H new ATOM 0 HB3 ASN A 21 -2.199 8.769 -0.451 1.00 1.00 H new ATOM 0 HD21 ASN A 21 -4.709 8.772 2.166 1.00 1.00 H new ATOM 0 HD22 ASN A 21 -3.876 7.776 0.967 1.00 1.00 H new ATOM 292 N ASP A 22 0.205 6.322 1.056 1.00 1.00 N ATOM 293 CA ASP A 22 0.171 4.848 0.814 1.00 1.00 C ATOM 294 C ASP A 22 -0.201 4.581 -0.645 1.00 1.00 C ATOM 295 O ASP A 22 -0.849 3.601 -0.962 1.00 1.00 O ATOM 296 CB ASP A 22 -0.849 4.195 1.756 1.00 1.00 C ATOM 297 CG ASP A 22 -0.500 2.715 1.960 1.00 1.00 C ATOM 298 OD1 ASP A 22 0.421 2.439 2.702 1.00 1.00 O ATOM 299 OD2 ASP A 22 -1.168 1.881 1.368 1.00 1.00 O ATOM 0 H ASP A 22 1.106 6.682 1.370 1.00 1.00 H new ATOM 0 HA ASP A 22 1.153 4.419 1.012 1.00 1.00 H new ATOM 0 HB2 ASP A 22 -0.854 4.712 2.716 1.00 1.00 H new ATOM 0 HB3 ASP A 22 -1.852 4.287 1.340 1.00 1.00 H new ATOM 304 N LYS A 23 0.197 5.457 -1.545 1.00 1.00 N ATOM 305 CA LYS A 23 -0.127 5.267 -2.991 1.00 1.00 C ATOM 306 C LYS A 23 1.064 5.685 -3.849 1.00 1.00 C ATOM 307 O LYS A 23 1.374 6.858 -3.968 1.00 1.00 O ATOM 308 CB LYS A 23 -1.347 6.121 -3.353 1.00 1.00 C ATOM 309 CG LYS A 23 -2.630 5.368 -2.992 1.00 1.00 C ATOM 310 CD LYS A 23 -3.827 6.318 -3.080 1.00 1.00 C ATOM 311 CE LYS A 23 -3.977 7.079 -1.760 1.00 1.00 C ATOM 312 NZ LYS A 23 -4.829 8.286 -1.970 1.00 1.00 N ATOM 0 H LYS A 23 0.735 6.298 -1.333 1.00 1.00 H new ATOM 0 HA LYS A 23 -0.348 4.216 -3.177 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -1.309 7.071 -2.820 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.337 6.353 -4.418 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -2.771 4.525 -3.669 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -2.552 4.958 -1.985 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -3.687 7.020 -3.902 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -4.736 5.755 -3.292 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -4.425 6.433 -1.005 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -2.997 7.374 -1.386 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -4.929 8.801 -1.072 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -4.384 8.906 -2.677 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -5.768 7.994 -2.308 1.00 1.00 H new ATOM 326 N CYS A 24 1.736 4.732 -4.446 1.00 1.00 N ATOM 327 CA CYS A 24 2.915 5.059 -5.301 1.00 1.00 C ATOM 328 C CYS A 24 2.474 5.151 -6.766 1.00 1.00 C ATOM 329 O CYS A 24 2.061 4.174 -7.362 1.00 1.00 O ATOM 330 CB CYS A 24 3.981 3.968 -5.145 1.00 1.00 C ATOM 331 SG CYS A 24 5.486 4.475 -6.011 1.00 1.00 S ATOM 0 H CYS A 24 1.517 3.738 -4.377 1.00 1.00 H new ATOM 0 HA CYS A 24 3.335 6.016 -4.992 1.00 1.00 H new ATOM 0 HB2 CYS A 24 4.194 3.800 -4.089 1.00 1.00 H new ATOM 0 HB3 CYS A 24 3.615 3.025 -5.550 1.00 1.00 H new ATOM 336 N VAL A 25 2.559 6.327 -7.340 1.00 1.00 N ATOM 337 CA VAL A 25 2.147 6.508 -8.765 1.00 1.00 C ATOM 338 C VAL A 25 3.386 6.414 -9.662 1.00 1.00 C ATOM 339 O VAL A 25 4.211 7.312 -9.693 1.00 1.00 O ATOM 340 CB VAL A 25 1.475 7.879 -8.946 1.00 1.00 C ATOM 341 CG1 VAL A 25 0.706 7.903 -10.270 1.00 1.00 C ATOM 342 CG2 VAL A 25 0.500 8.138 -7.790 1.00 1.00 C ATOM 0 H VAL A 25 2.898 7.172 -6.880 1.00 1.00 H new ATOM 0 HA VAL A 25 1.436 5.729 -9.040 1.00 1.00 H new ATOM 0 HB VAL A 25 2.242 8.653 -8.953 1.00 1.00 H new ATOM 0 HG11 VAL A 25 0.230 8.875 -10.397 1.00 1.00 H new ATOM 0 HG12 VAL A 25 1.396 7.726 -11.095 1.00 1.00 H new ATOM 0 HG13 VAL A 25 -0.057 7.124 -10.262 1.00 1.00 H new ATOM 0 HG21 VAL A 25 0.027 9.111 -7.924 1.00 1.00 H new ATOM 0 HG22 VAL A 25 -0.265 7.361 -7.778 1.00 1.00 H new ATOM 0 HG23 VAL A 25 1.044 8.126 -6.846 1.00 1.00 H new ATOM 352 N CYS A 26 3.520 5.324 -10.385 1.00 1.00 N ATOM 353 CA CYS A 26 4.694 5.144 -11.283 1.00 1.00 C ATOM 354 C CYS A 26 4.329 5.609 -12.700 1.00 1.00 C ATOM 355 O CYS A 26 3.729 4.879 -13.471 1.00 1.00 O ATOM 356 CB CYS A 26 5.098 3.660 -11.295 1.00 1.00 C ATOM 357 SG CYS A 26 6.383 3.378 -12.539 1.00 1.00 S ATOM 0 H CYS A 26 2.857 4.549 -10.387 1.00 1.00 H new ATOM 0 HA CYS A 26 5.533 5.739 -10.923 1.00 1.00 H new ATOM 0 HB2 CYS A 26 5.462 3.366 -10.311 1.00 1.00 H new ATOM 0 HB3 CYS A 26 4.228 3.040 -11.511 1.00 1.00 H new ATOM 362 N GLU A 27 4.690 6.824 -13.042 1.00 1.00 N ATOM 363 CA GLU A 27 4.374 7.361 -14.405 1.00 1.00 C ATOM 364 C GLU A 27 5.648 7.370 -15.264 1.00 1.00 C ATOM 365 O GLU A 27 6.721 7.671 -14.774 1.00 1.00 O ATOM 366 CB GLU A 27 3.816 8.788 -14.281 1.00 1.00 C ATOM 367 CG GLU A 27 4.855 9.711 -13.628 1.00 1.00 C ATOM 368 CD GLU A 27 4.316 10.240 -12.294 1.00 1.00 C ATOM 369 OE1 GLU A 27 3.546 11.187 -12.321 1.00 1.00 O ATOM 370 OE2 GLU A 27 4.685 9.690 -11.269 1.00 1.00 O ATOM 0 H GLU A 27 5.192 7.470 -12.433 1.00 1.00 H new ATOM 0 HA GLU A 27 3.627 6.726 -14.881 1.00 1.00 H new ATOM 0 HB2 GLU A 27 3.550 9.169 -15.267 1.00 1.00 H new ATOM 0 HB3 GLU A 27 2.903 8.778 -13.686 1.00 1.00 H new ATOM 0 HG2 GLU A 27 5.786 9.168 -13.465 1.00 1.00 H new ATOM 0 HG3 GLU A 27 5.084 10.543 -14.293 1.00 1.00 H new ATOM 377 N PRO A 28 5.492 7.038 -16.528 1.00 1.00 N ATOM 378 CA PRO A 28 6.615 6.995 -17.488 1.00 1.00 C ATOM 379 C PRO A 28 7.007 8.411 -17.932 1.00 1.00 C ATOM 380 O PRO A 28 6.165 9.210 -18.306 1.00 1.00 O ATOM 381 CB PRO A 28 6.056 6.183 -18.660 1.00 1.00 C ATOM 382 CG PRO A 28 4.515 6.292 -18.572 1.00 1.00 C ATOM 383 CD PRO A 28 4.182 6.678 -17.116 1.00 1.00 C ATOM 0 HA PRO A 28 7.520 6.557 -17.067 1.00 1.00 H new ATOM 0 HB2 PRO A 28 6.419 6.573 -19.611 1.00 1.00 H new ATOM 0 HB3 PRO A 28 6.376 5.143 -18.599 1.00 1.00 H new ATOM 0 HG2 PRO A 28 4.140 7.043 -19.267 1.00 1.00 H new ATOM 0 HG3 PRO A 28 4.044 5.346 -18.839 1.00 1.00 H new ATOM 0 HD2 PRO A 28 3.484 7.514 -17.075 1.00 1.00 H new ATOM 0 HD3 PRO A 28 3.719 5.849 -16.580 1.00 1.00 H new ATOM 391 N ILE A 29 8.282 8.722 -17.897 1.00 1.00 N ATOM 392 CA ILE A 29 8.746 10.083 -18.316 1.00 1.00 C ATOM 393 C ILE A 29 9.182 10.040 -19.790 1.00 1.00 C ATOM 394 O ILE A 29 10.055 9.247 -20.116 1.00 1.00 O ATOM 395 CB ILE A 29 9.928 10.526 -17.437 1.00 1.00 C ATOM 396 CG1 ILE A 29 9.529 10.455 -15.958 1.00 1.00 C ATOM 397 CG2 ILE A 29 10.316 11.966 -17.788 1.00 1.00 C ATOM 398 CD1 ILE A 29 10.782 10.272 -15.100 1.00 1.00 C ATOM 399 OXT ILE A 29 8.634 10.802 -20.569 1.00 1.00 O ATOM 0 H ILE A 29 9.023 8.089 -17.595 1.00 1.00 H new ATOM 0 HA ILE A 29 7.930 10.796 -18.198 1.00 1.00 H new ATOM 0 HB ILE A 29 10.775 9.864 -17.616 1.00 1.00 H new ATOM 0 HG12 ILE A 29 9.006 11.366 -15.667 1.00 1.00 H new ATOM 0 HG13 ILE A 29 8.840 9.626 -15.796 1.00 1.00 H new ATOM 0 HG21 ILE A 29 11.154 12.279 -17.165 1.00 1.00 H new ATOM 0 HG22 ILE A 29 10.605 12.019 -18.838 1.00 1.00 H new ATOM 0 HG23 ILE A 29 9.466 12.625 -17.612 1.00 1.00 H new ATOM 0 HD11 ILE A 29 10.499 10.222 -14.049 1.00 1.00 H new ATOM 0 HD12 ILE A 29 11.286 9.349 -15.385 1.00 1.00 H new ATOM 0 HD13 ILE A 29 11.455 11.115 -15.254 1.00 1.00 H new TER 411 ILE A 29