USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 185 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 HIS : no HD1:sc= -4.22! K(o=-5.5!,f=-1.5) USER MOD Set 1.2: A 13 ASN : amide:sc= -1.29 X(o=-5.5,f=-5.2!) USER MOD Single : A 1 ASP N :NH3+ 172:sc= 0.159 (180deg=-0.0713) USER MOD Single : A 4 TYR OH : rot -90:sc= -6.45! USER MOD Single : A 9 GLN : amide:sc= -0.605 X(o=-0.6,f=-0.91) USER MOD Single : A 10 GLN : amide:sc= -0.245 K(o=-0.24,f=-3.4!) USER MOD Single : A 15 LYS NZ :NH3+ 177:sc= -0.744 (180deg=-0.774) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -6.38! C(o=-6.4!,f=-6!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -8.297 -3.401 -5.566 1.00 1.00 N ATOM 2 CA ASP A 1 -7.617 -4.032 -4.405 1.00 1.00 C ATOM 3 C ASP A 1 -8.032 -3.367 -3.092 1.00 1.00 C ATOM 4 O ASP A 1 -8.064 -2.141 -2.995 1.00 1.00 O ATOM 5 CB ASP A 1 -6.103 -3.915 -4.602 1.00 1.00 C ATOM 6 CG ASP A 1 -5.679 -2.534 -5.067 1.00 1.00 C ATOM 7 OD1 ASP A 1 -6.337 -1.548 -4.673 1.00 1.00 O ATOM 8 OD2 ASP A 1 -4.690 -2.440 -5.824 1.00 1.00 O ATOM 0 H1 ASP A 1 -7.898 -3.778 -6.449 1.00 1.00 H new ATOM 0 H2 ASP A 1 -9.315 -3.611 -5.529 1.00 1.00 H new ATOM 0 H3 ASP A 1 -8.155 -2.371 -5.534 1.00 1.00 H new ATOM 0 HA ASP A 1 -7.908 -5.081 -4.348 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -5.599 -4.149 -3.664 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -5.777 -4.656 -5.332 1.00 1.00 H new ATOM 15 N PRO A 2 -8.355 -4.167 -2.061 1.00 1.00 N ATOM 16 CA PRO A 2 -8.766 -3.640 -0.757 1.00 1.00 C ATOM 17 C PRO A 2 -7.595 -3.062 0.032 1.00 1.00 C ATOM 18 O PRO A 2 -7.735 -2.049 0.715 1.00 1.00 O ATOM 19 CB PRO A 2 -9.336 -4.869 -0.046 1.00 1.00 C ATOM 20 CG PRO A 2 -8.609 -6.020 -0.648 1.00 1.00 C ATOM 21 CD PRO A 2 -8.348 -5.644 -2.082 1.00 1.00 C ATOM 0 HA PRO A 2 -9.475 -2.817 -0.853 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -9.173 -4.816 1.030 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -10.412 -4.954 -0.201 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -7.675 -6.211 -0.119 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -9.203 -6.932 -0.586 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -7.393 -6.035 -2.432 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -9.117 -6.039 -2.746 1.00 1.00 H new ATOM 29 N CYS A 3 -6.441 -3.712 -0.069 1.00 1.00 N ATOM 30 CA CYS A 3 -5.239 -3.265 0.632 1.00 1.00 C ATOM 31 C CYS A 3 -4.946 -1.797 0.335 1.00 1.00 C ATOM 32 O CYS A 3 -4.952 -0.948 1.234 1.00 1.00 O ATOM 33 CB CYS A 3 -4.044 -4.124 0.210 1.00 1.00 C ATOM 34 SG CYS A 3 -2.548 -3.887 1.223 1.00 1.00 S ATOM 0 H CYS A 3 -6.311 -4.553 -0.631 1.00 1.00 H new ATOM 0 HA CYS A 3 -5.408 -3.372 1.703 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.334 -5.174 0.253 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -3.802 -3.902 -0.830 1.00 1.00 H new ATOM 39 N TYR A 4 -4.696 -1.506 -0.935 1.00 1.00 N ATOM 40 CA TYR A 4 -4.405 -0.157 -1.371 1.00 1.00 C ATOM 41 C TYR A 4 -5.531 0.787 -0.974 1.00 1.00 C ATOM 42 O TYR A 4 -5.294 1.841 -0.385 1.00 1.00 O ATOM 43 CB TYR A 4 -4.219 -0.156 -2.882 1.00 1.00 C ATOM 44 CG TYR A 4 -3.310 0.940 -3.393 1.00 1.00 C ATOM 45 CD1 TYR A 4 -3.352 2.216 -2.846 1.00 1.00 C ATOM 46 CD2 TYR A 4 -2.412 0.699 -4.425 1.00 1.00 C ATOM 47 CE1 TYR A 4 -2.526 3.220 -3.312 1.00 1.00 C ATOM 48 CE2 TYR A 4 -1.580 1.697 -4.894 1.00 1.00 C ATOM 49 CZ TYR A 4 -1.642 2.956 -4.334 1.00 1.00 C ATOM 50 OH TYR A 4 -0.819 3.953 -4.804 1.00 1.00 O ATOM 0 H TYR A 4 -4.690 -2.198 -1.684 1.00 1.00 H new ATOM 0 HA TYR A 4 -3.491 0.191 -0.890 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -3.814 -1.121 -3.188 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -5.195 -0.055 -3.357 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -4.042 2.427 -2.043 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -2.363 -0.285 -4.868 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -2.573 4.207 -2.877 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -0.885 1.493 -5.695 1.00 1.00 H new ATOM 0 HH TYR A 4 -1.266 4.429 -5.535 1.00 1.00 H new ATOM 60 N GLU A 5 -6.759 0.397 -1.292 1.00 1.00 N ATOM 61 CA GLU A 5 -7.928 1.199 -0.964 1.00 1.00 C ATOM 62 C GLU A 5 -7.949 1.531 0.527 1.00 1.00 C ATOM 63 O GLU A 5 -8.248 2.662 0.919 1.00 1.00 O ATOM 64 CB GLU A 5 -9.201 0.450 -1.375 1.00 1.00 C ATOM 65 CG GLU A 5 -10.461 0.948 -0.692 1.00 1.00 C ATOM 66 CD GLU A 5 -11.669 0.927 -1.607 1.00 1.00 C ATOM 67 OE1 GLU A 5 -12.270 -0.155 -1.774 1.00 1.00 O ATOM 68 OE2 GLU A 5 -12.012 1.993 -2.159 1.00 1.00 O ATOM 0 H GLU A 5 -6.970 -0.474 -1.779 1.00 1.00 H new ATOM 0 HA GLU A 5 -7.882 2.138 -1.515 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -9.328 0.536 -2.454 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -9.074 -0.609 -1.152 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -10.663 0.331 0.184 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -10.298 1.965 -0.335 1.00 1.00 H new ATOM 75 N VAL A 6 -7.612 0.548 1.352 1.00 1.00 N ATOM 76 CA VAL A 6 -7.575 0.746 2.794 1.00 1.00 C ATOM 77 C VAL A 6 -6.562 1.825 3.142 1.00 1.00 C ATOM 78 O VAL A 6 -6.844 2.733 3.925 1.00 1.00 O ATOM 79 CB VAL A 6 -7.222 -0.556 3.546 1.00 1.00 C ATOM 80 CG1 VAL A 6 -7.033 -0.291 5.035 1.00 1.00 C ATOM 81 CG2 VAL A 6 -8.295 -1.610 3.323 1.00 1.00 C ATOM 0 H VAL A 6 -7.361 -0.393 1.047 1.00 1.00 H new ATOM 0 HA VAL A 6 -8.572 1.055 3.109 1.00 1.00 H new ATOM 0 HB VAL A 6 -6.280 -0.932 3.147 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -6.785 -1.224 5.542 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -6.224 0.425 5.177 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -7.955 0.115 5.452 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -8.028 -2.520 3.861 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -9.252 -1.239 3.690 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -8.375 -1.828 2.258 1.00 1.00 H new ATOM 91 N CYS A 7 -5.385 1.727 2.539 1.00 1.00 N ATOM 92 CA CYS A 7 -4.328 2.706 2.768 1.00 1.00 C ATOM 93 C CYS A 7 -4.732 4.061 2.199 1.00 1.00 C ATOM 94 O CYS A 7 -4.381 5.107 2.744 1.00 1.00 O ATOM 95 CB CYS A 7 -3.025 2.242 2.122 1.00 1.00 C ATOM 96 SG CYS A 7 -1.620 2.145 3.276 1.00 1.00 S ATOM 0 H CYS A 7 -5.137 0.981 1.889 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.175 2.803 3.843 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -3.183 1.261 1.674 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -2.770 2.925 1.312 1.00 1.00 H new ATOM 101 N LEU A 8 -5.472 4.025 1.098 1.00 1.00 N ATOM 102 CA LEU A 8 -5.933 5.240 0.439 1.00 1.00 C ATOM 103 C LEU A 8 -6.843 6.044 1.360 1.00 1.00 C ATOM 104 O LEU A 8 -6.723 7.265 1.459 1.00 1.00 O ATOM 105 CB LEU A 8 -6.689 4.886 -0.845 1.00 1.00 C ATOM 106 CG LEU A 8 -5.818 4.655 -2.082 1.00 1.00 C ATOM 107 CD1 LEU A 8 -6.688 4.543 -3.324 1.00 1.00 C ATOM 108 CD2 LEU A 8 -4.795 5.770 -2.243 1.00 1.00 C ATOM 0 H LEU A 8 -5.767 3.162 0.641 1.00 1.00 H new ATOM 0 HA LEU A 8 -5.061 5.846 0.193 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -7.277 3.986 -0.663 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.394 5.688 -1.063 1.00 1.00 H new ATOM 0 HG LEU A 8 -5.276 3.719 -1.950 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -6.056 4.379 -4.197 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -7.377 3.706 -3.212 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -7.256 5.464 -3.455 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.189 5.582 -3.129 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -5.311 6.724 -2.352 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -4.152 5.803 -1.364 1.00 1.00 H new ATOM 120 N GLN A 9 -7.764 5.350 2.018 1.00 1.00 N ATOM 121 CA GLN A 9 -8.708 5.997 2.918 1.00 1.00 C ATOM 122 C GLN A 9 -8.033 6.462 4.207 1.00 1.00 C ATOM 123 O GLN A 9 -8.347 7.534 4.727 1.00 1.00 O ATOM 124 CB GLN A 9 -9.865 5.050 3.245 1.00 1.00 C ATOM 125 CG GLN A 9 -9.423 3.721 3.837 1.00 1.00 C ATOM 126 CD GLN A 9 -10.589 2.887 4.329 1.00 1.00 C ATOM 127 OE1 GLN A 9 -11.748 3.281 4.200 1.00 1.00 O ATOM 128 NE2 GLN A 9 -10.287 1.726 4.899 1.00 1.00 N ATOM 0 H GLN A 9 -7.876 4.339 1.944 1.00 1.00 H new ATOM 0 HA GLN A 9 -9.096 6.878 2.408 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -10.539 5.543 3.946 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -10.435 4.860 2.335 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -8.870 3.158 3.085 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -8.738 3.906 4.665 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -9.312 1.438 4.985 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -11.030 1.122 5.250 1.00 1.00 H new ATOM 137 N GLN A 10 -7.117 5.650 4.726 1.00 1.00 N ATOM 138 CA GLN A 10 -6.417 5.987 5.964 1.00 1.00 C ATOM 139 C GLN A 10 -5.447 7.138 5.771 1.00 1.00 C ATOM 140 O GLN A 10 -5.068 7.821 6.721 1.00 1.00 O ATOM 141 CB GLN A 10 -5.685 4.765 6.523 1.00 1.00 C ATOM 142 CG GLN A 10 -6.613 3.648 6.973 1.00 1.00 C ATOM 143 CD GLN A 10 -5.885 2.569 7.752 1.00 1.00 C ATOM 144 OE1 GLN A 10 -5.553 1.515 7.211 1.00 1.00 O ATOM 145 NE2 GLN A 10 -5.634 2.829 9.029 1.00 1.00 N ATOM 0 H GLN A 10 -6.842 4.759 4.313 1.00 1.00 H new ATOM 0 HA GLN A 10 -7.171 6.307 6.683 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -5.008 4.378 5.761 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -5.070 5.076 7.367 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -7.407 4.066 7.592 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -7.091 3.203 6.100 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -5.928 3.717 9.436 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -5.147 2.141 9.603 1.00 1.00 H new ATOM 154 N HIS A 11 -5.057 7.332 4.535 1.00 1.00 N ATOM 155 CA HIS A 11 -4.136 8.374 4.148 1.00 1.00 C ATOM 156 C HIS A 11 -3.694 8.179 2.699 1.00 1.00 C ATOM 157 O HIS A 11 -4.309 7.416 1.956 1.00 1.00 O ATOM 158 CB HIS A 11 -2.927 8.380 5.071 1.00 1.00 C ATOM 159 CG HIS A 11 -2.279 7.043 5.272 1.00 1.00 C ATOM 160 ND1 HIS A 11 -0.970 6.906 5.685 1.00 1.00 N ATOM 161 CD2 HIS A 11 -2.756 5.785 5.122 1.00 1.00 C ATOM 162 CE1 HIS A 11 -0.670 5.625 5.778 1.00 1.00 C ATOM 163 NE2 HIS A 11 -1.736 4.922 5.443 1.00 1.00 N ATOM 0 H HIS A 11 -5.377 6.759 3.754 1.00 1.00 H new ATOM 0 HA HIS A 11 -4.643 9.335 4.232 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -2.185 9.070 4.669 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -3.232 8.769 6.042 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -3.752 5.511 4.808 1.00 1.00 H new ATOM 0 HE1 HIS A 11 0.285 5.220 6.077 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -1.793 3.904 5.425 1.00 1.00 H new ATOM 172 N GLY A 12 -2.631 8.870 2.293 1.00 1.00 N ATOM 173 CA GLY A 12 -2.145 8.745 0.933 1.00 1.00 C ATOM 174 C GLY A 12 -0.875 7.918 0.834 1.00 1.00 C ATOM 175 O GLY A 12 0.211 8.395 1.164 1.00 1.00 O ATOM 0 H GLY A 12 -2.100 9.512 2.882 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -2.919 8.288 0.316 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -1.958 9.739 0.526 1.00 1.00 H new ATOM 179 N ASN A 13 -1.011 6.675 0.374 1.00 1.00 N ATOM 180 CA ASN A 13 0.136 5.782 0.232 1.00 1.00 C ATOM 181 C ASN A 13 0.149 5.121 -1.138 1.00 1.00 C ATOM 182 O ASN A 13 -0.885 5.013 -1.794 1.00 1.00 O ATOM 183 CB ASN A 13 0.110 4.694 1.301 1.00 1.00 C ATOM 184 CG ASN A 13 0.522 5.207 2.666 1.00 1.00 C ATOM 185 OD1 ASN A 13 0.493 6.409 2.925 1.00 1.00 O ATOM 186 ND2 ASN A 13 0.906 4.292 3.548 1.00 1.00 N ATOM 0 H ASN A 13 -1.902 6.265 0.094 1.00 1.00 H new ATOM 0 HA ASN A 13 1.034 6.389 0.348 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -0.894 4.275 1.363 1.00 1.00 H new ATOM 0 HB3 ASN A 13 0.776 3.884 1.005 1.00 1.00 H new ATOM 0 HD21 ASN A 13 1.193 4.575 4.485 1.00 1.00 H new ATOM 0 HD22 ASN A 13 0.914 3.306 3.289 1.00 1.00 H new ATOM 193 N VAL A 14 1.324 4.665 -1.552 1.00 1.00 N ATOM 194 CA VAL A 14 1.481 3.997 -2.836 1.00 1.00 C ATOM 195 C VAL A 14 2.497 2.859 -2.742 1.00 1.00 C ATOM 196 O VAL A 14 2.137 1.731 -2.412 1.00 1.00 O ATOM 197 CB VAL A 14 1.898 4.989 -3.942 1.00 1.00 C ATOM 198 CG1 VAL A 14 2.233 4.258 -5.234 1.00 1.00 C ATOM 199 CG2 VAL A 14 0.811 6.031 -4.178 1.00 1.00 C ATOM 0 H VAL A 14 2.186 4.747 -1.013 1.00 1.00 H new ATOM 0 HA VAL A 14 0.511 3.578 -3.102 1.00 1.00 H new ATOM 0 HB VAL A 14 2.796 5.506 -3.604 1.00 1.00 H new ATOM 0 HG11 VAL A 14 2.524 4.981 -5.996 1.00 1.00 H new ATOM 0 HG12 VAL A 14 3.056 3.566 -5.058 1.00 1.00 H new ATOM 0 HG13 VAL A 14 1.359 3.703 -5.575 1.00 1.00 H new ATOM 0 HG21 VAL A 14 1.130 6.718 -4.962 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.110 5.534 -4.483 1.00 1.00 H new ATOM 0 HG23 VAL A 14 0.635 6.588 -3.258 1.00 1.00 H new ATOM 209 N LYS A 15 3.764 3.152 -3.031 1.00 1.00 N ATOM 210 CA LYS A 15 4.810 2.141 -2.973 1.00 1.00 C ATOM 211 C LYS A 15 4.978 1.619 -1.554 1.00 1.00 C ATOM 212 O LYS A 15 5.250 0.437 -1.344 1.00 1.00 O ATOM 213 CB LYS A 15 6.135 2.713 -3.481 1.00 1.00 C ATOM 214 CG LYS A 15 6.134 3.033 -4.967 1.00 1.00 C ATOM 215 CD LYS A 15 6.002 4.527 -5.216 1.00 1.00 C ATOM 216 CE LYS A 15 6.014 4.849 -6.703 1.00 1.00 C ATOM 217 NZ LYS A 15 4.641 5.077 -7.233 1.00 1.00 N ATOM 0 H LYS A 15 4.087 4.079 -3.307 1.00 1.00 H new ATOM 0 HA LYS A 15 4.515 1.311 -3.615 1.00 1.00 H new ATOM 0 HB2 LYS A 15 6.366 3.621 -2.923 1.00 1.00 H new ATOM 0 HB3 LYS A 15 6.932 1.999 -3.273 1.00 1.00 H new ATOM 0 HG2 LYS A 15 7.056 2.668 -5.419 1.00 1.00 H new ATOM 0 HG3 LYS A 15 5.311 2.508 -5.453 1.00 1.00 H new ATOM 0 HD2 LYS A 15 5.075 4.890 -4.772 1.00 1.00 H new ATOM 0 HD3 LYS A 15 6.820 5.053 -4.722 1.00 1.00 H new ATOM 0 HE2 LYS A 15 6.622 5.736 -6.877 1.00 1.00 H new ATOM 0 HE3 LYS A 15 6.482 4.029 -7.248 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 4.696 5.343 -8.237 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 4.082 4.205 -7.136 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 4.184 5.842 -6.697 1.00 1.00 H new ATOM 231 N GLU A 16 4.809 2.505 -0.579 1.00 1.00 N ATOM 232 CA GLU A 16 4.939 2.131 0.825 1.00 1.00 C ATOM 233 C GLU A 16 3.985 0.993 1.169 1.00 1.00 C ATOM 234 O GLU A 16 4.412 -0.088 1.581 1.00 1.00 O ATOM 235 CB GLU A 16 4.661 3.336 1.725 1.00 1.00 C ATOM 236 CG GLU A 16 5.846 4.277 1.866 1.00 1.00 C ATOM 237 CD GLU A 16 5.460 5.732 1.687 1.00 1.00 C ATOM 238 OE1 GLU A 16 5.030 6.360 2.677 1.00 1.00 O ATOM 239 OE2 GLU A 16 5.587 6.244 0.554 1.00 1.00 O ATOM 0 H GLU A 16 4.582 3.487 -0.735 1.00 1.00 H new ATOM 0 HA GLU A 16 5.961 1.792 0.994 1.00 1.00 H new ATOM 0 HB2 GLU A 16 3.813 3.891 1.323 1.00 1.00 H new ATOM 0 HB3 GLU A 16 4.370 2.981 2.714 1.00 1.00 H new ATOM 0 HG2 GLU A 16 6.297 4.143 2.849 1.00 1.00 H new ATOM 0 HG3 GLU A 16 6.605 4.013 1.129 1.00 1.00 H new ATOM 246 N CYS A 17 2.691 1.240 0.998 1.00 1.00 N ATOM 247 CA CYS A 17 1.681 0.233 1.292 1.00 1.00 C ATOM 248 C CYS A 17 1.729 -0.906 0.284 1.00 1.00 C ATOM 249 O CYS A 17 1.639 -2.074 0.654 1.00 1.00 O ATOM 250 CB CYS A 17 0.288 0.859 1.301 1.00 1.00 C ATOM 251 SG CYS A 17 -0.705 0.413 2.762 1.00 1.00 S ATOM 0 H CYS A 17 2.319 2.127 0.658 1.00 1.00 H new ATOM 0 HA CYS A 17 1.896 -0.173 2.280 1.00 1.00 H new ATOM 0 HB2 CYS A 17 0.386 1.944 1.257 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.245 0.550 0.402 1.00 1.00 H new ATOM 256 N GLU A 18 1.873 -0.564 -0.994 1.00 1.00 N ATOM 257 CA GLU A 18 1.930 -1.564 -2.042 1.00 1.00 C ATOM 258 C GLU A 18 3.024 -2.586 -1.757 1.00 1.00 C ATOM 259 O GLU A 18 2.782 -3.793 -1.760 1.00 1.00 O ATOM 260 CB GLU A 18 2.187 -0.885 -3.381 1.00 1.00 C ATOM 261 CG GLU A 18 0.945 -0.261 -3.999 1.00 1.00 C ATOM 262 CD GLU A 18 0.536 -0.932 -5.295 1.00 1.00 C ATOM 263 OE1 GLU A 18 0.342 -2.166 -5.290 1.00 1.00 O ATOM 264 OE2 GLU A 18 0.411 -0.224 -6.316 1.00 1.00 O ATOM 0 H GLU A 18 1.952 0.398 -1.323 1.00 1.00 H new ATOM 0 HA GLU A 18 0.975 -2.088 -2.077 1.00 1.00 H new ATOM 0 HB2 GLU A 18 2.943 -0.111 -3.247 1.00 1.00 H new ATOM 0 HB3 GLU A 18 2.599 -1.616 -4.076 1.00 1.00 H new ATOM 0 HG2 GLU A 18 0.121 -0.321 -3.288 1.00 1.00 H new ATOM 0 HG3 GLU A 18 1.129 0.797 -4.185 1.00 1.00 H new ATOM 271 N GLU A 19 4.229 -2.087 -1.514 1.00 1.00 N ATOM 272 CA GLU A 19 5.371 -2.949 -1.229 1.00 1.00 C ATOM 273 C GLU A 19 5.247 -3.608 0.146 1.00 1.00 C ATOM 274 O GLU A 19 5.687 -4.741 0.340 1.00 1.00 O ATOM 275 CB GLU A 19 6.678 -2.154 -1.321 1.00 1.00 C ATOM 276 CG GLU A 19 6.954 -1.271 -0.112 1.00 1.00 C ATOM 277 CD GLU A 19 7.861 -1.940 0.903 1.00 1.00 C ATOM 278 OE1 GLU A 19 7.343 -2.678 1.767 1.00 1.00 O ATOM 279 OE2 GLU A 19 9.090 -1.724 0.832 1.00 1.00 O ATOM 0 H GLU A 19 4.442 -1.089 -1.508 1.00 1.00 H new ATOM 0 HA GLU A 19 5.384 -3.740 -1.979 1.00 1.00 H new ATOM 0 HB2 GLU A 19 7.507 -2.851 -1.445 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.649 -1.530 -2.214 1.00 1.00 H new ATOM 0 HG2 GLU A 19 7.411 -0.339 -0.444 1.00 1.00 H new ATOM 0 HG3 GLU A 19 6.010 -1.010 0.366 1.00 1.00 H new ATOM 286 N ALA A 20 4.661 -2.888 1.101 1.00 1.00 N ATOM 287 CA ALA A 20 4.505 -3.406 2.457 1.00 1.00 C ATOM 288 C ALA A 20 3.307 -4.341 2.584 1.00 1.00 C ATOM 289 O ALA A 20 3.169 -5.052 3.580 1.00 1.00 O ATOM 290 CB ALA A 20 4.391 -2.261 3.451 1.00 1.00 C ATOM 0 H ALA A 20 4.288 -1.949 0.961 1.00 1.00 H new ATOM 0 HA ALA A 20 5.396 -3.991 2.684 1.00 1.00 H new ATOM 0 HB1 ALA A 20 4.275 -2.663 4.457 1.00 1.00 H new ATOM 0 HB2 ALA A 20 5.292 -1.649 3.406 1.00 1.00 H new ATOM 0 HB3 ALA A 20 3.524 -1.649 3.203 1.00 1.00 H new ATOM 296 N CYS A 21 2.449 -4.351 1.575 1.00 1.00 N ATOM 297 CA CYS A 21 1.276 -5.218 1.591 1.00 1.00 C ATOM 298 C CYS A 21 1.688 -6.665 1.364 1.00 1.00 C ATOM 299 O CYS A 21 1.063 -7.592 1.881 1.00 1.00 O ATOM 300 CB CYS A 21 0.273 -4.790 0.522 1.00 1.00 C ATOM 301 SG CYS A 21 -1.396 -5.490 0.748 1.00 1.00 S ATOM 0 H CYS A 21 2.540 -3.773 0.739 1.00 1.00 H new ATOM 0 HA CYS A 21 0.801 -5.131 2.568 1.00 1.00 H new ATOM 0 HB2 CYS A 21 0.202 -3.702 0.519 1.00 1.00 H new ATOM 0 HB3 CYS A 21 0.651 -5.087 -0.456 1.00 1.00 H new ATOM 306 N LYS A 22 2.747 -6.847 0.586 1.00 1.00 N ATOM 307 CA LYS A 22 3.257 -8.179 0.285 1.00 1.00 C ATOM 308 C LYS A 22 4.468 -8.520 1.154 1.00 1.00 C ATOM 309 O LYS A 22 4.959 -9.647 1.122 1.00 1.00 O ATOM 310 CB LYS A 22 3.629 -8.302 -1.200 1.00 1.00 C ATOM 311 CG LYS A 22 3.813 -6.971 -1.915 1.00 1.00 C ATOM 312 CD LYS A 22 4.429 -7.160 -3.294 1.00 1.00 C ATOM 313 CE LYS A 22 5.479 -6.102 -3.585 1.00 1.00 C ATOM 314 NZ LYS A 22 4.937 -4.995 -4.422 1.00 1.00 N ATOM 0 H LYS A 22 3.271 -6.088 0.151 1.00 1.00 H new ATOM 0 HA LYS A 22 2.461 -8.889 0.508 1.00 1.00 H new ATOM 0 HB2 LYS A 22 4.552 -8.876 -1.284 1.00 1.00 H new ATOM 0 HB3 LYS A 22 2.852 -8.870 -1.711 1.00 1.00 H new ATOM 0 HG2 LYS A 22 2.849 -6.472 -2.011 1.00 1.00 H new ATOM 0 HG3 LYS A 22 4.450 -6.320 -1.317 1.00 1.00 H new ATOM 0 HD2 LYS A 22 4.881 -8.150 -3.359 1.00 1.00 H new ATOM 0 HD3 LYS A 22 3.647 -7.116 -4.052 1.00 1.00 H new ATOM 0 HE2 LYS A 22 5.855 -5.696 -2.646 1.00 1.00 H new ATOM 0 HE3 LYS A 22 6.325 -6.562 -4.095 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 5.685 -4.294 -4.598 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 4.601 -5.378 -5.329 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 4.146 -4.539 -3.925 1.00 1.00 H new ATOM 328 N HIS A 23 4.948 -7.549 1.932 1.00 1.00 N ATOM 329 CA HIS A 23 6.093 -7.768 2.796 1.00 1.00 C ATOM 330 C HIS A 23 5.637 -7.854 4.258 1.00 1.00 C ATOM 331 O HIS A 23 4.682 -7.189 4.656 1.00 1.00 O ATOM 332 CB HIS A 23 7.115 -6.644 2.586 1.00 1.00 C ATOM 333 CG HIS A 23 8.135 -6.536 3.670 1.00 1.00 C ATOM 334 ND1 HIS A 23 9.486 -6.716 3.464 1.00 1.00 N ATOM 335 CD2 HIS A 23 7.985 -6.261 4.979 1.00 1.00 C ATOM 336 CE1 HIS A 23 10.126 -6.555 4.609 1.00 1.00 C ATOM 337 NE2 HIS A 23 9.237 -6.278 5.545 1.00 1.00 N ATOM 0 H HIS A 23 4.558 -6.608 1.977 1.00 1.00 H new ATOM 0 HA HIS A 23 6.573 -8.714 2.544 1.00 1.00 H new ATOM 0 HB2 HIS A 23 7.626 -6.805 1.636 1.00 1.00 H new ATOM 0 HB3 HIS A 23 6.584 -5.695 2.506 1.00 1.00 H new ATOM 0 HD2 HIS A 23 7.054 -6.064 5.489 1.00 1.00 H new ATOM 0 HE1 HIS A 23 11.193 -6.636 4.754 1.00 1.00 H new ATOM 0 HE2 HIS A 23 9.446 -6.105 6.528 1.00 1.00 H new ATOM 346 N PRO A 24 6.300 -8.699 5.069 1.00 1.00 N ATOM 347 CA PRO A 24 5.939 -8.892 6.480 1.00 1.00 C ATOM 348 C PRO A 24 6.266 -7.699 7.370 1.00 1.00 C ATOM 349 O PRO A 24 7.283 -7.684 8.062 1.00 1.00 O ATOM 350 CB PRO A 24 6.766 -10.100 6.900 1.00 1.00 C ATOM 351 CG PRO A 24 7.932 -10.109 5.973 1.00 1.00 C ATOM 352 CD PRO A 24 7.432 -9.551 4.668 1.00 1.00 C ATOM 0 HA PRO A 24 4.862 -9.022 6.588 1.00 1.00 H new ATOM 0 HB2 PRO A 24 7.088 -10.017 7.938 1.00 1.00 H new ATOM 0 HB3 PRO A 24 6.189 -11.021 6.818 1.00 1.00 H new ATOM 0 HG2 PRO A 24 8.749 -9.505 6.368 1.00 1.00 H new ATOM 0 HG3 PRO A 24 8.318 -11.120 5.842 1.00 1.00 H new ATOM 0 HD2 PRO A 24 8.204 -8.977 4.155 1.00 1.00 H new ATOM 0 HD3 PRO A 24 7.117 -10.342 3.987 1.00 1.00 H new ATOM 360 N VAL A 25 5.370 -6.722 7.360 1.00 1.00 N ATOM 361 CA VAL A 25 5.502 -5.508 8.173 1.00 1.00 C ATOM 362 C VAL A 25 6.951 -5.010 8.251 1.00 1.00 C ATOM 363 O VAL A 25 7.811 -5.448 7.491 1.00 1.00 O ATOM 364 CB VAL A 25 4.938 -5.743 9.599 1.00 1.00 C ATOM 365 CG1 VAL A 25 6.018 -6.216 10.565 1.00 1.00 C ATOM 366 CG2 VAL A 25 4.256 -4.486 10.120 1.00 1.00 C ATOM 0 H VAL A 25 4.526 -6.743 6.788 1.00 1.00 H new ATOM 0 HA VAL A 25 4.919 -4.731 7.679 1.00 1.00 H new ATOM 0 HB VAL A 25 4.195 -6.537 9.531 1.00 1.00 H new ATOM 0 HG11 VAL A 25 5.582 -6.369 11.552 1.00 1.00 H new ATOM 0 HG12 VAL A 25 6.441 -7.154 10.206 1.00 1.00 H new ATOM 0 HG13 VAL A 25 6.804 -5.464 10.628 1.00 1.00 H new ATOM 0 HG21 VAL A 25 3.867 -4.671 11.121 1.00 1.00 H new ATOM 0 HG22 VAL A 25 4.977 -3.669 10.156 1.00 1.00 H new ATOM 0 HG23 VAL A 25 3.435 -4.216 9.456 1.00 1.00 H new ATOM 376 N GLU A 26 7.215 -4.089 9.173 1.00 1.00 N ATOM 377 CA GLU A 26 8.555 -3.539 9.341 1.00 1.00 C ATOM 378 C GLU A 26 9.002 -2.798 8.083 1.00 1.00 C ATOM 379 O GLU A 26 8.126 -2.417 7.279 1.00 1.00 O ATOM 380 CB GLU A 26 9.549 -4.656 9.673 1.00 1.00 C ATOM 381 CG GLU A 26 10.467 -4.327 10.839 1.00 1.00 C ATOM 382 CD GLU A 26 11.082 -5.565 11.462 1.00 1.00 C ATOM 383 OE1 GLU A 26 11.933 -6.199 10.804 1.00 1.00 O ATOM 384 OE2 GLU A 26 10.713 -5.899 12.607 1.00 1.00 O ATOM 385 OXT GLU A 26 10.224 -2.603 7.915 1.00 1.00 O ATOM 0 H GLU A 26 6.519 -3.708 9.814 1.00 1.00 H new ATOM 0 HA GLU A 26 8.529 -2.829 10.167 1.00 1.00 H new ATOM 0 HB2 GLU A 26 8.996 -5.567 9.903 1.00 1.00 H new ATOM 0 HB3 GLU A 26 10.155 -4.865 8.792 1.00 1.00 H new ATOM 0 HG2 GLU A 26 11.261 -3.664 10.496 1.00 1.00 H new ATOM 0 HG3 GLU A 26 9.904 -3.784 11.598 1.00 1.00 H new TER 392 GLU A 26