USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 231 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 NoAdj-H: A 1 HIS H1 : A 1 HIS N : A 26 ALA C :(NH2R) USER MOD NoAdj-H: A 1 HIS H2 : A 1 HIS N : A 26 ALA C :(NH2R) USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=-0.0083) USER MOD Single : A 1 HIS N :NH3+ -171:sc= -0.0188 (180deg=-0.189) USER MOD Single : A 5 LYS NZ :NH3+ 174:sc= 1.19 (180deg=1.05) USER MOD Single : A 7 LYS NZ :NH3+ -161:sc= 1.26 (180deg=1.01) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.109 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 161:sc= -0.0559 (180deg=-0.284) USER MOD Single : A 23 LYS NZ :NH3+ -125:sc= 0.961 (180deg=0.748) USER MOD Single : A 25 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00438) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 1.890 8.571 -0.633 1.00 0.00 N ATOM 2 CA HIS A 1 1.872 9.717 0.256 1.00 0.00 C ATOM 3 C HIS A 1 0.479 9.835 0.846 1.00 0.00 C ATOM 4 O HIS A 1 0.298 10.075 2.048 1.00 0.00 O ATOM 5 CB HIS A 1 2.204 11.007 -0.523 1.00 0.00 C ATOM 6 CG HIS A 1 3.398 10.903 -1.438 1.00 0.00 C ATOM 7 ND1 HIS A 1 3.293 10.801 -2.810 1.00 0.00 N ATOM 8 CD2 HIS A 1 4.724 10.887 -1.164 1.00 0.00 C ATOM 9 CE1 HIS A 1 4.520 10.725 -3.323 1.00 0.00 C ATOM 10 NE2 HIS A 1 5.438 10.773 -2.364 1.00 0.00 N ATOM 0 H3 HIS A 1 2.868 8.378 -0.931 1.00 0.00 H new ATOM 0 HA HIS A 1 2.616 9.584 1.041 1.00 0.00 H new ATOM 0 HB2 HIS A 1 1.334 11.291 -1.115 1.00 0.00 H new ATOM 0 HB3 HIS A 1 2.380 11.811 0.191 1.00 0.00 H new ATOM 0 HD2 HIS A 1 5.161 10.952 -0.179 1.00 0.00 H new ATOM 0 HE1 HIS A 1 4.739 10.636 -4.377 1.00 0.00 H new ATOM 0 HE2 HIS A 1 6.451 10.735 -2.478 1.00 0.00 H new ATOM 18 N ASP A 2 -0.506 9.631 -0.015 1.00 0.00 N ATOM 19 CA ASP A 2 -1.909 9.710 0.361 1.00 0.00 C ATOM 20 C ASP A 2 -2.288 8.531 1.216 1.00 0.00 C ATOM 21 O ASP A 2 -1.944 7.380 0.887 1.00 0.00 O ATOM 22 CB ASP A 2 -2.843 9.724 -0.859 1.00 0.00 C ATOM 23 CG ASP A 2 -2.725 10.941 -1.733 1.00 0.00 C ATOM 24 OD1 ASP A 2 -2.159 10.838 -2.842 1.00 0.00 O ATOM 25 OD2 ASP A 2 -3.206 12.015 -1.344 1.00 0.00 O ATOM 0 H ASP A 2 -0.354 9.405 -0.998 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.027 10.645 0.908 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.641 8.840 -1.463 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.873 9.643 -0.511 1.00 0.00 H new ATOM 30 N PRO A 3 -3.030 8.772 2.302 1.00 0.00 N ATOM 31 CA PRO A 3 -3.465 7.713 3.208 1.00 0.00 C ATOM 32 C PRO A 3 -4.352 6.701 2.500 1.00 0.00 C ATOM 33 O PRO A 3 -4.233 5.503 2.715 1.00 0.00 O ATOM 34 CB PRO A 3 -4.255 8.449 4.293 1.00 0.00 C ATOM 35 CG PRO A 3 -4.599 9.771 3.706 1.00 0.00 C ATOM 36 CD PRO A 3 -3.499 10.101 2.747 1.00 0.00 C ATOM 0 HA PRO A 3 -2.623 7.145 3.604 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -5.153 7.896 4.568 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -3.662 8.565 5.200 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -5.561 9.732 3.196 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -4.680 10.532 4.482 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -3.859 10.701 1.912 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -2.703 10.669 3.228 1.00 0.00 H new ATOM 44 N GLU A 4 -5.196 7.190 1.604 1.00 0.00 N ATOM 45 CA GLU A 4 -6.110 6.342 0.870 1.00 0.00 C ATOM 46 C GLU A 4 -5.383 5.393 -0.068 1.00 0.00 C ATOM 47 O GLU A 4 -5.865 4.306 -0.322 1.00 0.00 O ATOM 48 CB GLU A 4 -7.145 7.164 0.129 1.00 0.00 C ATOM 49 CG GLU A 4 -8.050 7.941 1.051 1.00 0.00 C ATOM 50 CD GLU A 4 -9.062 8.760 0.314 1.00 0.00 C ATOM 51 OE1 GLU A 4 -8.729 9.871 -0.133 1.00 0.00 O ATOM 52 OE2 GLU A 4 -10.222 8.319 0.193 1.00 0.00 O ATOM 0 H GLU A 4 -5.263 8.180 1.369 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.632 5.726 1.602 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.638 7.857 -0.542 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.749 6.503 -0.492 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.565 7.248 1.717 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.446 8.596 1.679 1.00 0.00 H new ATOM 59 N LYS A 5 -4.213 5.793 -0.553 1.00 0.00 N ATOM 60 CA LYS A 5 -3.412 4.919 -1.408 1.00 0.00 C ATOM 61 C LYS A 5 -2.740 3.848 -0.566 1.00 0.00 C ATOM 62 O LYS A 5 -2.676 2.679 -0.959 1.00 0.00 O ATOM 63 CB LYS A 5 -2.372 5.702 -2.201 1.00 0.00 C ATOM 64 CG LYS A 5 -2.948 6.594 -3.277 1.00 0.00 C ATOM 65 CD LYS A 5 -1.850 7.341 -4.005 1.00 0.00 C ATOM 66 CE LYS A 5 -2.398 8.207 -5.128 1.00 0.00 C ATOM 67 NZ LYS A 5 -3.340 9.237 -4.648 1.00 0.00 N ATOM 0 H LYS A 5 -3.799 6.708 -0.372 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.082 4.447 -2.127 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.792 6.314 -1.511 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.679 4.998 -2.662 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.517 5.993 -3.987 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.644 7.305 -2.832 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.306 7.967 -3.297 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -1.135 6.627 -4.414 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -1.569 8.691 -5.645 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.901 7.572 -5.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.603 9.861 -5.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.193 8.778 -4.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.888 9.799 -3.898 1.00 0.00 H new ATOM 81 N ARG A 6 -2.266 4.252 0.609 1.00 0.00 N ATOM 82 CA ARG A 6 -1.661 3.324 1.561 1.00 0.00 C ATOM 83 C ARG A 6 -2.699 2.301 1.993 1.00 0.00 C ATOM 84 O ARG A 6 -2.452 1.093 1.963 1.00 0.00 O ATOM 85 CB ARG A 6 -1.107 4.071 2.785 1.00 0.00 C ATOM 86 CG ARG A 6 0.063 4.991 2.475 1.00 0.00 C ATOM 87 CD ARG A 6 0.513 5.783 3.697 1.00 0.00 C ATOM 88 NE ARG A 6 0.931 4.924 4.826 1.00 0.00 N ATOM 89 CZ ARG A 6 1.828 5.285 5.771 1.00 0.00 C ATOM 90 NH1 ARG A 6 2.460 6.448 5.685 1.00 0.00 N ATOM 91 NH2 ARG A 6 2.088 4.474 6.789 1.00 0.00 N ATOM 0 H ARG A 6 -2.289 5.221 0.926 1.00 0.00 H new ATOM 0 HA ARG A 6 -0.827 2.817 1.076 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.909 4.659 3.232 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -0.793 3.341 3.531 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.898 4.400 2.100 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -0.221 5.682 1.681 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.342 6.432 3.416 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.302 6.430 4.023 1.00 0.00 H new ATOM 0 HE ARG A 6 0.514 3.996 4.897 1.00 0.00 H new ATOM 0 HH11 ARG A 6 2.270 7.075 4.903 1.00 0.00 H new ATOM 0 HH12 ARG A 6 3.136 6.715 6.401 1.00 0.00 H new ATOM 0 HH21 ARG A 6 1.611 3.575 6.860 1.00 0.00 H new ATOM 0 HH22 ARG A 6 2.765 4.749 7.500 1.00 0.00 H new ATOM 105 N LYS A 7 -3.877 2.802 2.335 1.00 0.00 N ATOM 106 CA LYS A 7 -5.003 1.982 2.737 1.00 0.00 C ATOM 107 C LYS A 7 -5.414 1.064 1.600 1.00 0.00 C ATOM 108 O LYS A 7 -5.725 -0.109 1.813 1.00 0.00 O ATOM 109 CB LYS A 7 -6.187 2.864 3.111 1.00 0.00 C ATOM 110 CG LYS A 7 -7.356 2.110 3.717 1.00 0.00 C ATOM 111 CD LYS A 7 -6.965 1.474 5.039 1.00 0.00 C ATOM 112 CE LYS A 7 -8.125 0.743 5.665 1.00 0.00 C ATOM 113 NZ LYS A 7 -7.729 0.079 6.918 1.00 0.00 N ATOM 0 H LYS A 7 -4.077 3.802 2.340 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.703 1.386 3.599 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.852 3.622 3.819 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.530 3.389 2.220 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -8.193 2.791 3.870 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.695 1.339 3.025 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.139 0.780 4.880 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.607 2.244 5.723 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.935 1.445 5.864 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.510 0.002 4.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.422 -0.659 7.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.790 -0.353 6.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.694 0.779 7.686 1.00 0.00 H new ATOM 127 N GLU A 8 -5.406 1.604 0.394 1.00 0.00 N ATOM 128 CA GLU A 8 -5.758 0.861 -0.789 1.00 0.00 C ATOM 129 C GLU A 8 -4.838 -0.334 -0.955 1.00 0.00 C ATOM 130 O GLU A 8 -5.294 -1.444 -1.193 1.00 0.00 O ATOM 131 CB GLU A 8 -5.716 1.761 -2.027 1.00 0.00 C ATOM 132 CG GLU A 8 -5.972 1.057 -3.345 1.00 0.00 C ATOM 133 CD GLU A 8 -6.078 2.028 -4.484 1.00 0.00 C ATOM 134 OE1 GLU A 8 -7.226 2.343 -4.892 1.00 0.00 O ATOM 135 OE2 GLU A 8 -5.034 2.518 -4.980 1.00 0.00 O ATOM 0 H GLU A 8 -5.153 2.576 0.214 1.00 0.00 H new ATOM 0 HA GLU A 8 -6.778 0.494 -0.677 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.456 2.553 -1.906 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.739 2.242 -2.074 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -5.165 0.351 -3.543 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -6.892 0.477 -3.275 1.00 0.00 H new ATOM 142 N CYS A 9 -3.561 -0.115 -0.776 1.00 0.00 N ATOM 143 CA CYS A 9 -2.596 -1.179 -0.904 1.00 0.00 C ATOM 144 C CYS A 9 -2.636 -2.148 0.275 1.00 0.00 C ATOM 145 O CYS A 9 -2.311 -3.313 0.118 1.00 0.00 O ATOM 146 CB CYS A 9 -1.202 -0.637 -1.200 1.00 0.00 C ATOM 147 SG CYS A 9 -1.109 0.151 -2.849 1.00 0.00 S ATOM 0 H CYS A 9 -3.163 0.794 -0.540 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.881 -1.775 -1.771 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.925 0.089 -0.435 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.478 -1.450 -1.145 1.00 0.00 H new ATOM 152 N GLU A 10 -3.066 -1.670 1.434 1.00 0.00 N ATOM 153 CA GLU A 10 -3.282 -2.533 2.596 1.00 0.00 C ATOM 154 C GLU A 10 -4.443 -3.486 2.296 1.00 0.00 C ATOM 155 O GLU A 10 -4.392 -4.688 2.583 1.00 0.00 O ATOM 156 CB GLU A 10 -3.656 -1.683 3.819 1.00 0.00 C ATOM 157 CG GLU A 10 -3.975 -2.500 5.061 1.00 0.00 C ATOM 158 CD GLU A 10 -4.599 -1.688 6.159 1.00 0.00 C ATOM 159 OE1 GLU A 10 -3.870 -1.037 6.929 1.00 0.00 O ATOM 160 OE2 GLU A 10 -5.843 -1.709 6.303 1.00 0.00 O ATOM 0 H GLU A 10 -3.274 -0.685 1.599 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.368 -3.090 2.803 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.833 -1.005 4.043 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.519 -1.066 3.570 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.650 -3.312 4.790 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.058 -2.958 5.432 1.00 0.00 H new ATOM 167 N LYS A 11 -5.473 -2.925 1.705 1.00 0.00 N ATOM 168 CA LYS A 11 -6.689 -3.626 1.382 1.00 0.00 C ATOM 169 C LYS A 11 -6.478 -4.590 0.220 1.00 0.00 C ATOM 170 O LYS A 11 -6.797 -5.769 0.315 1.00 0.00 O ATOM 171 CB LYS A 11 -7.771 -2.591 1.047 1.00 0.00 C ATOM 172 CG LYS A 11 -9.118 -3.158 0.626 1.00 0.00 C ATOM 173 CD LYS A 11 -10.130 -2.044 0.349 1.00 0.00 C ATOM 174 CE LYS A 11 -9.672 -1.104 -0.766 1.00 0.00 C ATOM 175 NZ LYS A 11 -10.669 -0.052 -1.046 1.00 0.00 N ATOM 0 H LYS A 11 -5.486 -1.943 1.430 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.003 -4.224 2.237 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.922 -1.955 1.919 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.400 -1.951 0.246 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.994 -3.770 -0.268 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.500 -3.812 1.409 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.088 -2.487 0.076 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.292 -1.469 1.261 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.726 -0.641 -0.485 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.488 -1.680 -1.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.320 0.564 -1.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.565 -0.492 -1.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.826 0.514 -0.188 1.00 0.00 H new ATOM 189 N LYS A 12 -5.917 -4.085 -0.851 1.00 0.00 N ATOM 190 CA LYS A 12 -5.723 -4.855 -2.070 1.00 0.00 C ATOM 191 C LYS A 12 -4.590 -5.872 -1.968 1.00 0.00 C ATOM 192 O LYS A 12 -4.725 -7.000 -2.446 1.00 0.00 O ATOM 193 CB LYS A 12 -5.487 -3.919 -3.259 1.00 0.00 C ATOM 194 CG LYS A 12 -6.709 -3.104 -3.693 1.00 0.00 C ATOM 195 CD LYS A 12 -7.777 -3.990 -4.318 1.00 0.00 C ATOM 196 CE LYS A 12 -8.970 -3.181 -4.800 1.00 0.00 C ATOM 197 NZ LYS A 12 -9.949 -4.019 -5.530 1.00 0.00 N ATOM 0 H LYS A 12 -5.578 -3.125 -0.909 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.640 -5.424 -2.224 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.681 -3.230 -3.006 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.145 -4.512 -4.107 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.125 -2.584 -2.831 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.403 -2.341 -4.409 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.348 -4.540 -5.156 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.109 -4.728 -3.588 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.459 -2.712 -3.946 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.624 -2.377 -5.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.747 -3.429 -5.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.490 -4.446 -6.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -10.299 -4.771 -4.902 1.00 0.00 H new ATOM 211 N TYR A 13 -3.499 -5.510 -1.344 1.00 0.00 N ATOM 212 CA TYR A 13 -2.370 -6.404 -1.303 1.00 0.00 C ATOM 213 C TYR A 13 -2.288 -7.194 -0.026 1.00 0.00 C ATOM 214 O TYR A 13 -2.189 -6.643 1.078 1.00 0.00 O ATOM 215 CB TYR A 13 -1.042 -5.694 -1.587 1.00 0.00 C ATOM 216 CG TYR A 13 -0.908 -5.174 -2.997 1.00 0.00 C ATOM 217 CD1 TYR A 13 -0.623 -6.037 -4.046 1.00 0.00 C ATOM 218 CD2 TYR A 13 -1.056 -3.827 -3.284 1.00 0.00 C ATOM 219 CE1 TYR A 13 -0.493 -5.573 -5.333 1.00 0.00 C ATOM 220 CE2 TYR A 13 -0.926 -3.355 -4.572 1.00 0.00 C ATOM 221 CZ TYR A 13 -0.643 -4.237 -5.592 1.00 0.00 C ATOM 222 OH TYR A 13 -0.507 -3.780 -6.876 1.00 0.00 O ATOM 0 H TYR A 13 -3.368 -4.619 -0.865 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.545 -7.114 -2.111 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.932 -4.861 -0.893 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.223 -6.385 -1.387 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.501 -7.092 -3.847 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.277 -3.135 -2.485 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.273 -6.260 -6.137 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.045 -2.302 -4.780 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.644 -2.810 -6.894 1.00 0.00 H new ATOM 232 N THR A 14 -2.379 -8.477 -0.186 1.00 0.00 N ATOM 233 CA THR A 14 -2.171 -9.414 0.872 1.00 0.00 C ATOM 234 C THR A 14 -0.672 -9.682 0.966 1.00 0.00 C ATOM 235 O THR A 14 -0.119 -9.946 2.042 1.00 0.00 O ATOM 236 CB THR A 14 -2.923 -10.711 0.540 1.00 0.00 C ATOM 237 OG1 THR A 14 -2.726 -11.020 -0.863 1.00 0.00 O ATOM 238 CG2 THR A 14 -4.407 -10.569 0.824 1.00 0.00 C ATOM 0 H THR A 14 -2.606 -8.913 -1.080 1.00 0.00 H new ATOM 0 HA THR A 14 -2.539 -9.027 1.822 1.00 0.00 H new ATOM 0 HB THR A 14 -2.533 -11.514 1.165 1.00 0.00 H new ATOM 0 HG1 THR A 14 -3.201 -11.848 -1.085 1.00 0.00 H new ATOM 0 HG21 THR A 14 -4.915 -11.502 0.580 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.555 -10.340 1.879 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.818 -9.762 0.217 1.00 0.00 H new ATOM 246 N ASP A 15 -0.032 -9.571 -0.190 1.00 0.00 N ATOM 247 CA ASP A 15 1.398 -9.736 -0.355 1.00 0.00 C ATOM 248 C ASP A 15 2.128 -8.670 0.444 1.00 0.00 C ATOM 249 O ASP A 15 1.903 -7.484 0.227 1.00 0.00 O ATOM 250 CB ASP A 15 1.742 -9.587 -1.827 1.00 0.00 C ATOM 251 CG ASP A 15 3.201 -9.771 -2.122 1.00 0.00 C ATOM 252 OD1 ASP A 15 3.998 -8.885 -1.818 1.00 0.00 O ATOM 253 OD2 ASP A 15 3.556 -10.791 -2.724 1.00 0.00 O ATOM 0 H ASP A 15 -0.513 -9.357 -1.064 1.00 0.00 H new ATOM 0 HA ASP A 15 1.700 -10.721 0.000 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.169 -10.315 -2.401 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.433 -8.598 -2.166 1.00 0.00 H new ATOM 258 N PRO A 16 3.028 -9.073 1.349 1.00 0.00 N ATOM 259 CA PRO A 16 3.707 -8.150 2.249 1.00 0.00 C ATOM 260 C PRO A 16 4.675 -7.204 1.550 1.00 0.00 C ATOM 261 O PRO A 16 4.837 -6.071 1.978 1.00 0.00 O ATOM 262 CB PRO A 16 4.463 -9.070 3.214 1.00 0.00 C ATOM 263 CG PRO A 16 4.661 -10.330 2.453 1.00 0.00 C ATOM 264 CD PRO A 16 3.461 -10.462 1.562 1.00 0.00 C ATOM 0 HA PRO A 16 2.990 -7.487 2.733 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.416 -8.634 3.513 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.892 -9.243 4.126 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.580 -10.293 1.868 1.00 0.00 H new ATOM 0 HG3 PRO A 16 4.745 -11.184 3.125 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.713 -10.951 0.621 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.678 -11.058 2.031 1.00 0.00 H new ATOM 272 N LYS A 17 5.275 -7.632 0.453 1.00 0.00 N ATOM 273 CA LYS A 17 6.282 -6.810 -0.174 1.00 0.00 C ATOM 274 C LYS A 17 5.653 -5.805 -1.118 1.00 0.00 C ATOM 275 O LYS A 17 6.075 -4.662 -1.157 1.00 0.00 O ATOM 276 CB LYS A 17 7.413 -7.637 -0.832 1.00 0.00 C ATOM 277 CG LYS A 17 6.982 -8.561 -1.958 1.00 0.00 C ATOM 278 CD LYS A 17 8.126 -9.425 -2.473 1.00 0.00 C ATOM 279 CE LYS A 17 8.650 -10.379 -1.400 1.00 0.00 C ATOM 280 NZ LYS A 17 9.674 -11.304 -1.932 1.00 0.00 N ATOM 0 H LYS A 17 5.086 -8.522 -0.009 1.00 0.00 H new ATOM 0 HA LYS A 17 6.774 -6.243 0.616 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.164 -6.948 -1.219 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.897 -8.236 -0.060 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.175 -9.204 -1.607 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.582 -7.966 -2.779 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.787 -10.000 -3.335 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.938 -8.784 -2.817 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.075 -9.802 -0.578 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.820 -10.954 -0.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.002 -11.933 -1.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.263 -11.873 -2.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 10.478 -10.757 -2.300 1.00 0.00 H new ATOM 294 N LYS A 18 4.604 -6.212 -1.829 1.00 0.00 N ATOM 295 CA LYS A 18 3.891 -5.289 -2.719 1.00 0.00 C ATOM 296 C LYS A 18 3.181 -4.233 -1.889 1.00 0.00 C ATOM 297 O LYS A 18 3.156 -3.034 -2.237 1.00 0.00 O ATOM 298 CB LYS A 18 2.862 -6.015 -3.585 1.00 0.00 C ATOM 299 CG LYS A 18 3.430 -7.082 -4.488 1.00 0.00 C ATOM 300 CD LYS A 18 2.362 -7.660 -5.390 1.00 0.00 C ATOM 301 CE LYS A 18 2.905 -8.782 -6.251 1.00 0.00 C ATOM 302 NZ LYS A 18 3.332 -9.948 -5.446 1.00 0.00 N ATOM 0 H LYS A 18 4.230 -7.161 -1.810 1.00 0.00 H new ATOM 0 HA LYS A 18 4.627 -4.829 -3.378 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.117 -6.471 -2.933 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.342 -5.280 -4.199 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.232 -6.660 -5.094 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.870 -7.876 -3.885 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.536 -8.033 -4.784 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.959 -6.873 -6.028 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.141 -9.094 -6.962 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.751 -8.415 -6.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.389 -10.789 -6.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.266 -9.759 -5.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.642 -10.117 -4.687 1.00 0.00 H new ATOM 316 N ARG A 19 2.617 -4.688 -0.794 1.00 0.00 N ATOM 317 CA ARG A 19 1.926 -3.845 0.152 1.00 0.00 C ATOM 318 C ARG A 19 2.905 -2.861 0.775 1.00 0.00 C ATOM 319 O ARG A 19 2.629 -1.661 0.826 1.00 0.00 O ATOM 320 CB ARG A 19 1.272 -4.735 1.195 1.00 0.00 C ATOM 321 CG ARG A 19 0.580 -4.057 2.342 1.00 0.00 C ATOM 322 CD ARG A 19 -0.088 -5.116 3.189 1.00 0.00 C ATOM 323 NE ARG A 19 -0.555 -4.619 4.475 1.00 0.00 N ATOM 324 CZ ARG A 19 -1.483 -5.215 5.221 1.00 0.00 C ATOM 325 NH1 ARG A 19 -2.206 -6.215 4.714 1.00 0.00 N ATOM 326 NH2 ARG A 19 -1.703 -4.795 6.464 1.00 0.00 N ATOM 0 H ARG A 19 2.626 -5.674 -0.532 1.00 0.00 H new ATOM 0 HA ARG A 19 1.151 -3.259 -0.342 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.544 -5.369 0.689 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.038 -5.394 1.605 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.297 -3.492 2.937 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.158 -3.345 1.972 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.933 -5.530 2.639 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.614 -5.933 3.357 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.143 -3.755 4.829 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.048 -6.523 3.755 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.917 -6.671 5.286 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.161 -4.018 6.843 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.413 -5.250 7.038 1.00 0.00 H new ATOM 340 N GLU A 20 4.062 -3.368 1.195 1.00 0.00 N ATOM 341 CA GLU A 20 5.120 -2.547 1.775 1.00 0.00 C ATOM 342 C GLU A 20 5.582 -1.495 0.775 1.00 0.00 C ATOM 343 O GLU A 20 5.575 -0.293 1.067 1.00 0.00 O ATOM 344 CB GLU A 20 6.321 -3.422 2.140 1.00 0.00 C ATOM 345 CG GLU A 20 7.444 -2.687 2.848 1.00 0.00 C ATOM 346 CD GLU A 20 7.036 -2.206 4.205 1.00 0.00 C ATOM 347 OE1 GLU A 20 7.267 -2.931 5.194 1.00 0.00 O ATOM 348 OE2 GLU A 20 6.483 -1.108 4.328 1.00 0.00 O ATOM 0 H GLU A 20 4.292 -4.360 1.142 1.00 0.00 H new ATOM 0 HA GLU A 20 4.723 -2.062 2.667 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.980 -4.238 2.777 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.716 -3.873 1.230 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.306 -3.348 2.942 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.759 -1.837 2.242 1.00 0.00 H new ATOM 355 N GLU A 21 5.941 -1.964 -0.414 1.00 0.00 N ATOM 356 CA GLU A 21 6.500 -1.162 -1.452 1.00 0.00 C ATOM 357 C GLU A 21 5.543 -0.057 -1.871 1.00 0.00 C ATOM 358 O GLU A 21 5.959 1.064 -2.154 1.00 0.00 O ATOM 359 CB GLU A 21 6.834 -2.065 -2.616 1.00 0.00 C ATOM 360 CG GLU A 21 7.843 -1.498 -3.542 1.00 0.00 C ATOM 361 CD GLU A 21 9.118 -1.134 -2.818 1.00 0.00 C ATOM 362 OE1 GLU A 21 9.387 0.073 -2.642 1.00 0.00 O ATOM 363 OE2 GLU A 21 9.859 -2.047 -2.380 1.00 0.00 O ATOM 0 H GLU A 21 5.841 -2.946 -0.673 1.00 0.00 H new ATOM 0 HA GLU A 21 7.405 -0.672 -1.092 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.201 -3.017 -2.232 1.00 0.00 H new ATOM 0 HB3 GLU A 21 5.921 -2.277 -3.173 1.00 0.00 H new ATOM 0 HG2 GLU A 21 8.063 -2.220 -4.328 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.434 -0.612 -4.029 1.00 0.00 H new ATOM 370 N CYS A 22 4.266 -0.363 -1.893 1.00 0.00 N ATOM 371 CA CYS A 22 3.281 0.636 -2.212 1.00 0.00 C ATOM 372 C CYS A 22 3.152 1.634 -1.065 1.00 0.00 C ATOM 373 O CYS A 22 3.282 2.833 -1.267 1.00 0.00 O ATOM 374 CB CYS A 22 1.920 0.009 -2.521 1.00 0.00 C ATOM 375 SG CYS A 22 0.599 1.236 -2.825 1.00 0.00 S ATOM 0 H CYS A 22 3.890 -1.290 -1.695 1.00 0.00 H new ATOM 0 HA CYS A 22 3.617 1.159 -3.108 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.016 -0.633 -3.396 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.626 -0.630 -1.688 1.00 0.00 H new ATOM 380 N LYS A 23 2.976 1.115 0.144 1.00 0.00 N ATOM 381 CA LYS A 23 2.742 1.916 1.348 1.00 0.00 C ATOM 382 C LYS A 23 3.862 2.939 1.603 1.00 0.00 C ATOM 383 O LYS A 23 3.595 4.073 1.979 1.00 0.00 O ATOM 384 CB LYS A 23 2.568 0.972 2.544 1.00 0.00 C ATOM 385 CG LYS A 23 2.350 1.639 3.892 1.00 0.00 C ATOM 386 CD LYS A 23 2.112 0.602 4.996 1.00 0.00 C ATOM 387 CE LYS A 23 3.262 -0.394 5.121 1.00 0.00 C ATOM 388 NZ LYS A 23 4.538 0.258 5.440 1.00 0.00 N ATOM 0 H LYS A 23 2.991 0.111 0.322 1.00 0.00 H new ATOM 0 HA LYS A 23 1.833 2.500 1.203 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.721 0.316 2.344 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.452 0.338 2.613 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.219 2.248 4.143 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.495 2.313 3.833 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.975 1.115 5.948 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.188 0.061 4.789 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.025 -1.122 5.897 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.363 -0.946 4.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.251 -0.008 4.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.412 1.290 5.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.857 -0.046 6.382 1.00 0.00 H new ATOM 402 N ARG A 24 5.093 2.538 1.357 1.00 0.00 N ATOM 403 CA ARG A 24 6.248 3.417 1.568 1.00 0.00 C ATOM 404 C ARG A 24 6.320 4.519 0.497 1.00 0.00 C ATOM 405 O ARG A 24 6.865 5.607 0.740 1.00 0.00 O ATOM 406 CB ARG A 24 7.555 2.591 1.595 1.00 0.00 C ATOM 407 CG ARG A 24 7.865 1.871 0.295 1.00 0.00 C ATOM 408 CD ARG A 24 9.041 0.904 0.413 1.00 0.00 C ATOM 409 NE ARG A 24 10.321 1.559 0.726 1.00 0.00 N ATOM 410 CZ ARG A 24 11.477 1.321 0.078 1.00 0.00 C ATOM 411 NH1 ARG A 24 11.475 0.670 -1.082 1.00 0.00 N ATOM 412 NH2 ARG A 24 12.615 1.788 0.567 1.00 0.00 N ATOM 0 H ARG A 24 5.330 1.609 1.010 1.00 0.00 H new ATOM 0 HA ARG A 24 6.125 3.907 2.534 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.386 3.254 1.836 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.490 1.856 2.397 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.981 1.321 -0.029 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.084 2.607 -0.478 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.820 0.171 1.189 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.144 0.356 -0.524 1.00 0.00 H new ATOM 0 HE ARG A 24 10.333 2.240 1.486 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.595 0.348 -1.485 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.354 0.492 -1.569 1.00 0.00 H new ATOM 0 HH21 ARG A 24 12.615 2.327 1.433 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.492 1.609 0.078 1.00 0.00 H new ATOM 426 N LYS A 25 5.718 4.256 -0.647 1.00 0.00 N ATOM 427 CA LYS A 25 5.792 5.148 -1.785 1.00 0.00 C ATOM 428 C LYS A 25 4.545 6.034 -1.870 1.00 0.00 C ATOM 429 O LYS A 25 4.568 7.119 -2.466 1.00 0.00 O ATOM 430 CB LYS A 25 5.980 4.299 -3.056 1.00 0.00 C ATOM 431 CG LYS A 25 6.095 5.070 -4.365 1.00 0.00 C ATOM 432 CD LYS A 25 6.518 4.153 -5.517 1.00 0.00 C ATOM 433 CE LYS A 25 5.515 3.033 -5.791 1.00 0.00 C ATOM 434 NZ LYS A 25 4.214 3.540 -6.281 1.00 0.00 N ATOM 0 H LYS A 25 5.163 3.416 -0.812 1.00 0.00 H new ATOM 0 HA LYS A 25 6.642 5.822 -1.677 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.878 3.693 -2.934 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.139 3.610 -3.136 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.138 5.535 -4.601 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.821 5.875 -4.253 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.644 4.749 -6.421 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.489 3.715 -5.287 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.934 2.347 -6.528 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.357 2.461 -4.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.583 2.738 -6.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.782 4.146 -5.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.362 4.092 -7.150 1.00 0.00 H new ATOM 448 N ALA A 26 3.482 5.582 -1.257 1.00 0.00 N ATOM 449 CA ALA A 26 2.223 6.290 -1.262 1.00 0.00 C ATOM 450 C ALA A 26 2.226 7.383 -0.217 1.00 0.00 C ATOM 451 O ALA A 26 2.551 7.143 0.951 1.00 0.00 O ATOM 452 CB ALA A 26 1.077 5.327 -1.021 1.00 0.00 C ATOM 0 H ALA A 26 3.463 4.706 -0.735 1.00 0.00 H new ATOM 0 HA ALA A 26 2.088 6.751 -2.240 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.134 5.874 -1.027 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.064 4.573 -1.808 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.208 4.841 -0.054 1.00 0.00 H new