USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=2 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 Single : A 1 ASP N :NH3+ -128:sc= -1.69 (180deg=-4.43!) USER MOD Single : A 4 TYR OH : rot -130:sc= -3.56! USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 11 HIS : no HD1:sc= -1.85 K(o=-1.9,f=-1.3) USER MOD Single : A 13 ASN : amide:sc= -0.014 K(o=-0.014,f=-1.2) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.0206 X(o=-0.021,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -6.033 -5.587 -3.307 1.00 1.00 N ATOM 2 CA ASP A 1 -7.123 -4.649 -3.702 1.00 1.00 C ATOM 3 C ASP A 1 -7.634 -3.846 -2.505 1.00 1.00 C ATOM 4 O ASP A 1 -7.578 -2.615 -2.507 1.00 1.00 O ATOM 5 CB ASP A 1 -8.269 -5.450 -4.330 1.00 1.00 C ATOM 6 CG ASP A 1 -8.592 -4.990 -5.738 1.00 1.00 C ATOM 7 OD1 ASP A 1 -7.652 -4.612 -6.469 1.00 1.00 O ATOM 8 OD2 ASP A 1 -9.784 -5.003 -6.109 1.00 1.00 O ATOM 0 H1 ASP A 1 -5.212 -5.448 -3.930 1.00 1.00 H new ATOM 0 H2 ASP A 1 -5.755 -5.402 -2.322 1.00 1.00 H new ATOM 0 H3 ASP A 1 -6.370 -6.567 -3.393 1.00 1.00 H new ATOM 0 HA ASP A 1 -6.725 -3.938 -4.426 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -8.003 -6.507 -4.348 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -9.158 -5.356 -3.707 1.00 1.00 H new ATOM 15 N PRO A 2 -8.142 -4.530 -1.464 1.00 1.00 N ATOM 16 CA PRO A 2 -8.661 -3.865 -0.266 1.00 1.00 C ATOM 17 C PRO A 2 -7.550 -3.263 0.586 1.00 1.00 C ATOM 18 O PRO A 2 -7.696 -2.170 1.130 1.00 1.00 O ATOM 19 CB PRO A 2 -9.372 -4.987 0.488 1.00 1.00 C ATOM 20 CG PRO A 2 -8.679 -6.233 0.055 1.00 1.00 C ATOM 21 CD PRO A 2 -8.249 -6.000 -1.370 1.00 1.00 C ATOM 0 HA PRO A 2 -9.313 -3.027 -0.514 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -9.299 -4.848 1.567 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -10.433 -5.018 0.242 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -7.820 -6.442 0.692 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -9.345 -7.093 0.125 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -7.298 -6.486 -1.586 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -8.977 -6.395 -2.078 1.00 1.00 H new ATOM 29 N CYS A 3 -6.434 -3.979 0.689 1.00 1.00 N ATOM 30 CA CYS A 3 -5.290 -3.509 1.468 1.00 1.00 C ATOM 31 C CYS A 3 -4.949 -2.072 1.101 1.00 1.00 C ATOM 32 O CYS A 3 -5.061 -1.154 1.923 1.00 1.00 O ATOM 33 CB CYS A 3 -4.080 -4.407 1.211 1.00 1.00 C ATOM 34 SG CYS A 3 -2.613 -3.992 2.208 1.00 1.00 S ATOM 0 H CYS A 3 -6.296 -4.886 0.244 1.00 1.00 H new ATOM 0 HA CYS A 3 -5.551 -3.549 2.525 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.361 -5.441 1.412 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -3.816 -4.348 0.155 1.00 1.00 H new ATOM 39 N TYR A 4 -4.548 -1.879 -0.148 1.00 1.00 N ATOM 40 CA TYR A 4 -4.208 -0.555 -0.636 1.00 1.00 C ATOM 41 C TYR A 4 -5.333 0.415 -0.338 1.00 1.00 C ATOM 42 O TYR A 4 -5.134 1.421 0.332 1.00 1.00 O ATOM 43 CB TYR A 4 -3.951 -0.589 -2.134 1.00 1.00 C ATOM 44 CG TYR A 4 -3.237 0.642 -2.650 1.00 1.00 C ATOM 45 CD1 TYR A 4 -2.873 1.678 -1.790 1.00 1.00 C ATOM 46 CD2 TYR A 4 -2.928 0.773 -3.996 1.00 1.00 C ATOM 47 CE1 TYR A 4 -2.226 2.801 -2.259 1.00 1.00 C ATOM 48 CE2 TYR A 4 -2.282 1.896 -4.471 1.00 1.00 C ATOM 49 CZ TYR A 4 -1.932 2.906 -3.597 1.00 1.00 C ATOM 50 OH TYR A 4 -1.297 4.028 -4.075 1.00 1.00 O ATOM 0 H TYR A 4 -4.451 -2.623 -0.839 1.00 1.00 H new ATOM 0 HA TYR A 4 -3.302 -0.225 -0.128 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -3.357 -1.471 -2.373 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -4.902 -0.694 -2.656 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -3.102 1.599 -0.738 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -3.197 -0.016 -4.683 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -1.952 3.594 -1.579 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -2.051 1.985 -5.522 1.00 1.00 H new ATOM 0 HH TYR A 4 -1.784 4.374 -4.852 1.00 1.00 H new ATOM 60 N GLU A 5 -6.521 0.093 -0.836 1.00 1.00 N ATOM 61 CA GLU A 5 -7.697 0.935 -0.619 1.00 1.00 C ATOM 62 C GLU A 5 -7.773 1.391 0.834 1.00 1.00 C ATOM 63 O GLU A 5 -8.009 2.568 1.116 1.00 1.00 O ATOM 64 CB GLU A 5 -8.972 0.181 -1.007 1.00 1.00 C ATOM 65 CG GLU A 5 -9.619 0.696 -2.283 1.00 1.00 C ATOM 66 CD GLU A 5 -10.863 -0.084 -2.662 1.00 1.00 C ATOM 67 OE1 GLU A 5 -11.935 0.195 -2.084 1.00 1.00 O ATOM 68 OE2 GLU A 5 -10.765 -0.971 -3.533 1.00 1.00 O ATOM 0 H GLU A 5 -6.698 -0.743 -1.392 1.00 1.00 H new ATOM 0 HA GLU A 5 -7.607 1.818 -1.252 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -8.736 -0.876 -1.130 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -9.690 0.254 -0.190 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -9.878 1.747 -2.156 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -8.898 0.642 -3.099 1.00 1.00 H new ATOM 75 N VAL A 6 -7.544 0.459 1.753 1.00 1.00 N ATOM 76 CA VAL A 6 -7.561 0.782 3.172 1.00 1.00 C ATOM 77 C VAL A 6 -6.529 1.860 3.457 1.00 1.00 C ATOM 78 O VAL A 6 -6.805 2.840 4.149 1.00 1.00 O ATOM 79 CB VAL A 6 -7.271 -0.455 4.048 1.00 1.00 C ATOM 80 CG1 VAL A 6 -7.324 -0.093 5.526 1.00 1.00 C ATOM 81 CG2 VAL A 6 -8.250 -1.577 3.732 1.00 1.00 C ATOM 0 H VAL A 6 -7.346 -0.519 1.541 1.00 1.00 H new ATOM 0 HA VAL A 6 -8.560 1.139 3.422 1.00 1.00 H new ATOM 0 HB VAL A 6 -6.264 -0.806 3.821 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -7.117 -0.979 6.125 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -6.578 0.672 5.740 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -8.315 0.288 5.772 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -8.029 -2.440 4.360 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -9.267 -1.238 3.927 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -8.155 -1.858 2.683 1.00 1.00 H new ATOM 91 N CYS A 7 -5.344 1.681 2.886 1.00 1.00 N ATOM 92 CA CYS A 7 -4.272 2.653 3.044 1.00 1.00 C ATOM 93 C CYS A 7 -4.687 3.977 2.426 1.00 1.00 C ATOM 94 O CYS A 7 -4.746 5.001 3.101 1.00 1.00 O ATOM 95 CB CYS A 7 -2.994 2.152 2.374 1.00 1.00 C ATOM 96 SG CYS A 7 -1.460 2.826 3.088 1.00 1.00 S ATOM 0 H CYS A 7 -5.103 0.874 2.311 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.079 2.791 4.108 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -2.965 1.064 2.441 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.030 2.405 1.314 1.00 1.00 H new ATOM 101 N LEU A 8 -4.988 3.941 1.131 1.00 1.00 N ATOM 102 CA LEU A 8 -5.421 5.128 0.404 1.00 1.00 C ATOM 103 C LEU A 8 -6.448 5.904 1.221 1.00 1.00 C ATOM 104 O LEU A 8 -6.502 7.132 1.170 1.00 1.00 O ATOM 105 CB LEU A 8 -6.014 4.723 -0.947 1.00 1.00 C ATOM 106 CG LEU A 8 -5.046 4.810 -2.125 1.00 1.00 C ATOM 107 CD1 LEU A 8 -5.600 4.064 -3.329 1.00 1.00 C ATOM 108 CD2 LEU A 8 -4.764 6.264 -2.477 1.00 1.00 C ATOM 0 H LEU A 8 -4.939 3.096 0.561 1.00 1.00 H new ATOM 0 HA LEU A 8 -4.558 5.772 0.233 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -6.383 3.700 -0.874 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -6.875 5.358 -1.155 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.107 4.339 -1.834 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -4.896 4.138 -4.158 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -5.748 3.015 -3.071 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -6.553 4.504 -3.622 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.072 6.307 -3.318 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -5.696 6.760 -2.748 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -4.321 6.767 -1.617 1.00 1.00 H new ATOM 120 N GLN A 9 -7.255 5.169 1.984 1.00 1.00 N ATOM 121 CA GLN A 9 -8.269 5.778 2.823 1.00 1.00 C ATOM 122 C GLN A 9 -7.651 6.334 4.101 1.00 1.00 C ATOM 123 O GLN A 9 -7.518 7.547 4.264 1.00 1.00 O ATOM 124 CB GLN A 9 -9.357 4.759 3.168 1.00 1.00 C ATOM 125 CG GLN A 9 -10.264 4.417 1.998 1.00 1.00 C ATOM 126 CD GLN A 9 -11.254 3.318 2.330 1.00 1.00 C ATOM 127 OE1 GLN A 9 -11.058 2.159 1.965 1.00 1.00 O ATOM 128 NE2 GLN A 9 -12.326 3.678 3.025 1.00 1.00 N ATOM 0 H GLN A 9 -7.221 4.151 2.034 1.00 1.00 H new ATOM 0 HA GLN A 9 -8.719 6.602 2.269 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -8.886 3.845 3.530 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -9.964 5.150 3.985 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -10.808 5.310 1.691 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.655 4.108 1.149 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -12.448 4.651 3.307 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -13.028 2.982 3.277 1.00 1.00 H new ATOM 137 N GLN A 10 -7.270 5.434 5.002 1.00 1.00 N ATOM 138 CA GLN A 10 -6.659 5.819 6.275 1.00 1.00 C ATOM 139 C GLN A 10 -5.230 6.335 6.102 1.00 1.00 C ATOM 140 O GLN A 10 -4.473 6.407 7.071 1.00 1.00 O ATOM 141 CB GLN A 10 -6.674 4.641 7.249 1.00 1.00 C ATOM 142 CG GLN A 10 -8.030 3.964 7.364 1.00 1.00 C ATOM 143 CD GLN A 10 -8.130 3.065 8.580 1.00 1.00 C ATOM 144 OE1 GLN A 10 -7.119 2.651 9.146 1.00 1.00 O ATOM 145 NE2 GLN A 10 -9.356 2.754 8.986 1.00 1.00 N ATOM 0 H GLN A 10 -7.373 4.427 4.875 1.00 1.00 H new ATOM 0 HA GLN A 10 -7.255 6.637 6.681 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -5.936 3.906 6.928 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -6.367 4.991 8.235 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -8.809 4.725 7.414 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -8.216 3.376 6.465 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -10.167 3.120 8.487 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -9.487 2.149 9.797 1.00 1.00 H new ATOM 154 N HIS A 11 -4.857 6.672 4.877 1.00 1.00 N ATOM 155 CA HIS A 11 -3.515 7.153 4.599 1.00 1.00 C ATOM 156 C HIS A 11 -3.415 7.730 3.189 1.00 1.00 C ATOM 157 O HIS A 11 -4.421 7.882 2.495 1.00 1.00 O ATOM 158 CB HIS A 11 -2.525 6.000 4.751 1.00 1.00 C ATOM 159 CG HIS A 11 -1.910 5.909 6.109 1.00 1.00 C ATOM 160 ND1 HIS A 11 -1.003 6.827 6.594 1.00 1.00 N ATOM 161 CD2 HIS A 11 -2.080 4.996 7.094 1.00 1.00 C ATOM 162 CE1 HIS A 11 -0.638 6.482 7.816 1.00 1.00 C ATOM 163 NE2 HIS A 11 -1.279 5.374 8.143 1.00 1.00 N ATOM 0 H HIS A 11 -5.466 6.621 4.060 1.00 1.00 H new ATOM 0 HA HIS A 11 -3.279 7.947 5.308 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -3.036 5.063 4.530 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -1.733 6.113 4.011 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -2.726 4.131 7.061 1.00 1.00 H new ATOM 0 HE1 HIS A 11 0.064 7.014 8.441 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -1.193 4.880 9.031 1.00 1.00 H new ATOM 172 N GLY A 12 -2.191 8.038 2.770 1.00 1.00 N ATOM 173 CA GLY A 12 -1.967 8.583 1.447 1.00 1.00 C ATOM 174 C GLY A 12 -0.718 8.012 0.802 1.00 1.00 C ATOM 175 O GLY A 12 0.004 8.713 0.092 1.00 1.00 O ATOM 0 H GLY A 12 -1.346 7.918 3.329 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -2.830 8.371 0.816 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -1.878 9.667 1.512 1.00 1.00 H new ATOM 179 N ASN A 13 -0.459 6.732 1.060 1.00 1.00 N ATOM 180 CA ASN A 13 0.713 6.054 0.514 1.00 1.00 C ATOM 181 C ASN A 13 0.443 5.515 -0.882 1.00 1.00 C ATOM 182 O ASN A 13 -0.666 5.624 -1.402 1.00 1.00 O ATOM 183 CB ASN A 13 1.121 4.898 1.422 1.00 1.00 C ATOM 184 CG ASN A 13 1.865 5.363 2.659 1.00 1.00 C ATOM 185 OD1 ASN A 13 2.012 6.563 2.895 1.00 1.00 O ATOM 186 ND2 ASN A 13 2.339 4.413 3.457 1.00 1.00 N ATOM 0 H ASN A 13 -1.049 6.142 1.647 1.00 1.00 H new ATOM 0 HA ASN A 13 1.519 6.786 0.456 1.00 1.00 H new ATOM 0 HB2 ASN A 13 0.231 4.346 1.724 1.00 1.00 H new ATOM 0 HB3 ASN A 13 1.750 4.206 0.863 1.00 1.00 H new ATOM 0 HD21 ASN A 13 2.848 4.666 4.304 1.00 1.00 H new ATOM 0 HD22 ASN A 13 2.194 3.431 3.223 1.00 1.00 H new ATOM 193 N VAL A 14 1.472 4.923 -1.479 1.00 1.00 N ATOM 194 CA VAL A 14 1.357 4.354 -2.808 1.00 1.00 C ATOM 195 C VAL A 14 2.312 3.177 -2.985 1.00 1.00 C ATOM 196 O VAL A 14 1.929 2.025 -2.788 1.00 1.00 O ATOM 197 CB VAL A 14 1.621 5.418 -3.886 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.678 4.795 -5.274 1.00 1.00 C ATOM 199 CG2 VAL A 14 0.563 6.509 -3.826 1.00 1.00 C ATOM 0 H VAL A 14 2.396 4.827 -1.058 1.00 1.00 H new ATOM 0 HA VAL A 14 0.336 3.990 -2.924 1.00 1.00 H new ATOM 0 HB VAL A 14 2.593 5.868 -3.686 1.00 1.00 H new ATOM 0 HG11 VAL A 14 1.866 5.573 -6.014 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.481 4.058 -5.310 1.00 1.00 H new ATOM 0 HG13 VAL A 14 0.728 4.307 -5.493 1.00 1.00 H new ATOM 0 HG21 VAL A 14 0.765 7.254 -4.596 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.421 6.071 -3.994 1.00 1.00 H new ATOM 0 HG23 VAL A 14 0.586 6.985 -2.846 1.00 1.00 H new ATOM 209 N LYS A 15 3.553 3.465 -3.358 1.00 1.00 N ATOM 210 CA LYS A 15 4.543 2.421 -3.560 1.00 1.00 C ATOM 211 C LYS A 15 4.952 1.788 -2.238 1.00 1.00 C ATOM 212 O LYS A 15 5.301 0.608 -2.189 1.00 1.00 O ATOM 213 CB LYS A 15 5.772 2.978 -4.280 1.00 1.00 C ATOM 214 CG LYS A 15 5.489 3.437 -5.702 1.00 1.00 C ATOM 215 CD LYS A 15 5.464 4.954 -5.806 1.00 1.00 C ATOM 216 CE LYS A 15 5.825 5.422 -7.207 1.00 1.00 C ATOM 217 NZ LYS A 15 7.224 5.928 -7.280 1.00 1.00 N ATOM 0 H LYS A 15 3.895 4.411 -3.526 1.00 1.00 H new ATOM 0 HA LYS A 15 4.090 1.649 -4.182 1.00 1.00 H new ATOM 0 HB2 LYS A 15 6.168 3.817 -3.708 1.00 1.00 H new ATOM 0 HB3 LYS A 15 6.548 2.213 -4.302 1.00 1.00 H new ATOM 0 HG2 LYS A 15 6.251 3.038 -6.372 1.00 1.00 H new ATOM 0 HG3 LYS A 15 4.532 3.033 -6.032 1.00 1.00 H new ATOM 0 HD2 LYS A 15 4.472 5.322 -5.543 1.00 1.00 H new ATOM 0 HD3 LYS A 15 6.163 5.381 -5.087 1.00 1.00 H new ATOM 0 HE2 LYS A 15 5.700 4.597 -7.909 1.00 1.00 H new ATOM 0 HE3 LYS A 15 5.137 6.210 -7.515 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 7.431 6.237 -8.251 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 7.337 6.731 -6.629 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 7.882 5.169 -7.011 1.00 1.00 H new ATOM 231 N GLU A 16 4.904 2.572 -1.170 1.00 1.00 N ATOM 232 CA GLU A 16 5.269 2.081 0.150 1.00 1.00 C ATOM 233 C GLU A 16 4.229 1.092 0.666 1.00 1.00 C ATOM 234 O GLU A 16 4.564 -0.024 1.068 1.00 1.00 O ATOM 235 CB GLU A 16 5.412 3.248 1.130 1.00 1.00 C ATOM 236 CG GLU A 16 6.669 4.073 0.915 1.00 1.00 C ATOM 237 CD GLU A 16 7.157 4.732 2.190 1.00 1.00 C ATOM 238 OE1 GLU A 16 6.408 5.555 2.759 1.00 1.00 O ATOM 239 OE2 GLU A 16 8.289 4.426 2.620 1.00 1.00 O ATOM 0 H GLU A 16 4.616 3.550 -1.192 1.00 1.00 H new ATOM 0 HA GLU A 16 6.226 1.566 0.069 1.00 1.00 H new ATOM 0 HB2 GLU A 16 4.541 3.897 1.038 1.00 1.00 H new ATOM 0 HB3 GLU A 16 5.413 2.858 2.148 1.00 1.00 H new ATOM 0 HG2 GLU A 16 7.456 3.433 0.517 1.00 1.00 H new ATOM 0 HG3 GLU A 16 6.472 4.840 0.166 1.00 1.00 H new ATOM 246 N CYS A 17 2.967 1.509 0.658 1.00 1.00 N ATOM 247 CA CYS A 17 1.889 0.659 1.132 1.00 1.00 C ATOM 248 C CYS A 17 1.634 -0.510 0.188 1.00 1.00 C ATOM 249 O CYS A 17 1.415 -1.632 0.639 1.00 1.00 O ATOM 250 CB CYS A 17 0.609 1.470 1.313 1.00 1.00 C ATOM 251 SG CYS A 17 -0.151 1.280 2.959 1.00 1.00 S ATOM 0 H CYS A 17 2.670 2.428 0.329 1.00 1.00 H new ATOM 0 HA CYS A 17 2.196 0.252 2.095 1.00 1.00 H new ATOM 0 HB2 CYS A 17 0.830 2.524 1.144 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.112 1.169 0.553 1.00 1.00 H new ATOM 256 N GLU A 18 1.653 -0.250 -1.118 1.00 1.00 N ATOM 257 CA GLU A 18 1.411 -1.300 -2.088 1.00 1.00 C ATOM 258 C GLU A 18 2.449 -2.414 -1.969 1.00 1.00 C ATOM 259 O GLU A 18 2.107 -3.597 -1.996 1.00 1.00 O ATOM 260 CB GLU A 18 1.399 -0.711 -3.490 1.00 1.00 C ATOM 261 CG GLU A 18 2.778 -0.478 -4.042 1.00 1.00 C ATOM 262 CD GLU A 18 2.765 0.077 -5.453 1.00 1.00 C ATOM 263 OE1 GLU A 18 2.046 1.071 -5.694 1.00 1.00 O ATOM 264 OE2 GLU A 18 3.472 -0.482 -6.318 1.00 1.00 O ATOM 0 H GLU A 18 1.832 0.670 -1.519 1.00 1.00 H new ATOM 0 HA GLU A 18 0.437 -1.744 -1.885 1.00 1.00 H new ATOM 0 HB2 GLU A 18 0.856 -1.382 -4.155 1.00 1.00 H new ATOM 0 HB3 GLU A 18 0.855 0.233 -3.477 1.00 1.00 H new ATOM 0 HG2 GLU A 18 3.312 0.213 -3.390 1.00 1.00 H new ATOM 0 HG3 GLU A 18 3.331 -1.417 -4.032 1.00 1.00 H new ATOM 271 N GLU A 19 3.716 -2.032 -1.836 1.00 1.00 N ATOM 272 CA GLU A 19 4.794 -3.006 -1.711 1.00 1.00 C ATOM 273 C GLU A 19 4.733 -3.716 -0.362 1.00 1.00 C ATOM 274 O GLU A 19 4.913 -4.932 -0.281 1.00 1.00 O ATOM 275 CB GLU A 19 6.156 -2.326 -1.893 1.00 1.00 C ATOM 276 CG GLU A 19 6.600 -1.503 -0.693 1.00 1.00 C ATOM 277 CD GLU A 19 7.982 -0.906 -0.874 1.00 1.00 C ATOM 278 OE1 GLU A 19 8.100 0.111 -1.589 1.00 1.00 O ATOM 279 OE2 GLU A 19 8.946 -1.456 -0.300 1.00 1.00 O ATOM 0 H GLU A 19 4.020 -1.059 -1.812 1.00 1.00 H new ATOM 0 HA GLU A 19 4.668 -3.752 -2.496 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.908 -3.089 -2.096 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.114 -1.679 -2.769 1.00 1.00 H new ATOM 0 HG2 GLU A 19 5.882 -0.701 -0.521 1.00 1.00 H new ATOM 0 HG3 GLU A 19 6.594 -2.133 0.197 1.00 1.00 H new ATOM 286 N ALA A 20 4.482 -2.951 0.697 1.00 1.00 N ATOM 287 CA ALA A 20 4.402 -3.511 2.042 1.00 1.00 C ATOM 288 C ALA A 20 2.988 -3.973 2.381 1.00 1.00 C ATOM 289 O ALA A 20 2.699 -4.316 3.528 1.00 1.00 O ATOM 290 CB ALA A 20 4.879 -2.491 3.062 1.00 1.00 C ATOM 0 H ALA A 20 4.331 -1.943 0.650 1.00 1.00 H new ATOM 0 HA ALA A 20 5.051 -4.386 2.075 1.00 1.00 H new ATOM 0 HB1 ALA A 20 4.815 -2.919 4.062 1.00 1.00 H new ATOM 0 HB2 ALA A 20 5.913 -2.220 2.849 1.00 1.00 H new ATOM 0 HB3 ALA A 20 4.252 -1.601 3.008 1.00 1.00 H new ATOM 296 N CYS A 21 2.108 -3.987 1.385 1.00 1.00 N ATOM 297 CA CYS A 21 0.735 -4.413 1.589 1.00 1.00 C ATOM 298 C CYS A 21 0.656 -5.933 1.680 1.00 1.00 C ATOM 299 O CYS A 21 -0.161 -6.482 2.419 1.00 1.00 O ATOM 300 CB CYS A 21 -0.140 -3.905 0.444 1.00 1.00 C ATOM 301 SG CYS A 21 -1.507 -2.823 0.970 1.00 1.00 S ATOM 0 H CYS A 21 2.325 -3.707 0.429 1.00 1.00 H new ATOM 0 HA CYS A 21 0.372 -3.994 2.527 1.00 1.00 H new ATOM 0 HB2 CYS A 21 0.487 -3.362 -0.263 1.00 1.00 H new ATOM 0 HB3 CYS A 21 -0.554 -4.761 -0.089 1.00 1.00 H new ATOM 306 N LYS A 22 1.515 -6.604 0.919 1.00 1.00 N ATOM 307 CA LYS A 22 1.555 -8.057 0.903 1.00 1.00 C ATOM 308 C LYS A 22 2.823 -8.585 1.576 1.00 1.00 C ATOM 309 O LYS A 22 3.080 -9.789 1.565 1.00 1.00 O ATOM 310 CB LYS A 22 1.475 -8.575 -0.537 1.00 1.00 C ATOM 311 CG LYS A 22 1.860 -7.548 -1.594 1.00 1.00 C ATOM 312 CD LYS A 22 2.035 -8.192 -2.962 1.00 1.00 C ATOM 313 CE LYS A 22 1.256 -7.446 -4.034 1.00 1.00 C ATOM 314 NZ LYS A 22 2.022 -6.288 -4.574 1.00 1.00 N ATOM 0 H LYS A 22 2.195 -6.159 0.303 1.00 1.00 H new ATOM 0 HA LYS A 22 0.694 -8.420 1.464 1.00 1.00 H new ATOM 0 HB2 LYS A 22 2.127 -9.443 -0.636 1.00 1.00 H new ATOM 0 HB3 LYS A 22 0.458 -8.917 -0.732 1.00 1.00 H new ATOM 0 HG2 LYS A 22 1.092 -6.777 -1.650 1.00 1.00 H new ATOM 0 HG3 LYS A 22 2.787 -7.054 -1.302 1.00 1.00 H new ATOM 0 HD2 LYS A 22 3.093 -8.208 -3.225 1.00 1.00 H new ATOM 0 HD3 LYS A 22 1.700 -9.229 -2.923 1.00 1.00 H new ATOM 0 HE2 LYS A 22 1.011 -8.130 -4.847 1.00 1.00 H new ATOM 0 HE3 LYS A 22 0.312 -7.094 -3.618 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 1.456 -5.807 -5.302 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 2.234 -5.622 -3.804 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 2.911 -6.626 -4.994 1.00 1.00 H new ATOM 328 N HIS A 23 3.613 -7.685 2.164 1.00 1.00 N ATOM 329 CA HIS A 23 4.848 -8.076 2.837 1.00 1.00 C ATOM 330 C HIS A 23 4.600 -9.219 3.822 1.00 1.00 C ATOM 331 O HIS A 23 3.808 -9.080 4.755 1.00 1.00 O ATOM 332 CB HIS A 23 5.453 -6.876 3.571 1.00 1.00 C ATOM 333 CG HIS A 23 6.921 -6.709 3.338 1.00 1.00 C ATOM 334 ND1 HIS A 23 7.853 -6.725 4.355 1.00 1.00 N ATOM 335 CD2 HIS A 23 7.620 -6.520 2.193 1.00 1.00 C ATOM 336 CE1 HIS A 23 9.060 -6.552 3.847 1.00 1.00 C ATOM 337 NE2 HIS A 23 8.947 -6.425 2.537 1.00 1.00 N ATOM 0 H HIS A 23 3.419 -6.684 2.187 1.00 1.00 H new ATOM 0 HA HIS A 23 5.550 -8.424 2.079 1.00 1.00 H new ATOM 0 HB2 HIS A 23 4.938 -5.969 3.254 1.00 1.00 H new ATOM 0 HB3 HIS A 23 5.274 -6.987 4.640 1.00 1.00 H new ATOM 0 HD2 HIS A 23 7.211 -6.456 1.196 1.00 1.00 H new ATOM 0 HE1 HIS A 23 9.983 -6.520 4.408 1.00 1.00 H new ATOM 0 HE2 HIS A 23 9.719 -6.280 1.887 1.00 1.00 H new ATOM 346 N PRO A 24 5.272 -10.370 3.629 1.00 1.00 N ATOM 347 CA PRO A 24 5.120 -11.527 4.498 1.00 1.00 C ATOM 348 C PRO A 24 6.080 -11.492 5.678 1.00 1.00 C ATOM 349 O PRO A 24 6.615 -10.441 6.032 1.00 1.00 O ATOM 350 CB PRO A 24 5.459 -12.681 3.558 1.00 1.00 C ATOM 351 CG PRO A 24 6.494 -12.123 2.640 1.00 1.00 C ATOM 352 CD PRO A 24 6.239 -10.636 2.547 1.00 1.00 C ATOM 0 HA PRO A 24 4.130 -11.591 4.950 1.00 1.00 H new ATOM 0 HB2 PRO A 24 5.839 -13.542 4.108 1.00 1.00 H new ATOM 0 HB3 PRO A 24 4.580 -13.016 3.008 1.00 1.00 H new ATOM 0 HG2 PRO A 24 7.496 -12.320 3.021 1.00 1.00 H new ATOM 0 HG3 PRO A 24 6.430 -12.589 1.656 1.00 1.00 H new ATOM 0 HD2 PRO A 24 7.157 -10.065 2.683 1.00 1.00 H new ATOM 0 HD3 PRO A 24 5.834 -10.361 1.573 1.00 1.00 H new ATOM 360 N VAL A 25 6.293 -12.650 6.282 1.00 1.00 N ATOM 361 CA VAL A 25 7.178 -12.772 7.418 1.00 1.00 C ATOM 362 C VAL A 25 7.912 -14.111 7.400 1.00 1.00 C ATOM 363 O VAL A 25 7.299 -15.168 7.558 1.00 1.00 O ATOM 364 CB VAL A 25 6.405 -12.631 8.741 1.00 1.00 C ATOM 365 CG1 VAL A 25 7.343 -12.731 9.937 1.00 1.00 C ATOM 366 CG2 VAL A 25 5.632 -11.321 8.767 1.00 1.00 C ATOM 0 H VAL A 25 5.857 -13.526 5.996 1.00 1.00 H new ATOM 0 HA VAL A 25 7.908 -11.965 7.347 1.00 1.00 H new ATOM 0 HB VAL A 25 5.692 -13.453 8.808 1.00 1.00 H new ATOM 0 HG11 VAL A 25 6.770 -12.628 10.858 1.00 1.00 H new ATOM 0 HG12 VAL A 25 7.843 -13.699 9.927 1.00 1.00 H new ATOM 0 HG13 VAL A 25 8.088 -11.937 9.882 1.00 1.00 H new ATOM 0 HG21 VAL A 25 5.091 -11.237 9.709 1.00 1.00 H new ATOM 0 HG22 VAL A 25 6.327 -10.487 8.672 1.00 1.00 H new ATOM 0 HG23 VAL A 25 4.924 -11.300 7.939 1.00 1.00 H new ATOM 376 N GLU A 26 9.226 -14.056 7.209 1.00 1.00 N ATOM 377 CA GLU A 26 10.042 -15.265 7.172 1.00 1.00 C ATOM 378 C GLU A 26 10.789 -15.457 8.488 1.00 1.00 C ATOM 379 O GLU A 26 11.148 -14.440 9.118 1.00 1.00 O ATOM 380 CB GLU A 26 11.037 -15.197 6.011 1.00 1.00 C ATOM 381 CG GLU A 26 10.377 -15.201 4.643 1.00 1.00 C ATOM 382 CD GLU A 26 11.144 -14.380 3.624 1.00 1.00 C ATOM 383 OE1 GLU A 26 10.956 -13.145 3.593 1.00 1.00 O ATOM 384 OE2 GLU A 26 11.932 -14.972 2.857 1.00 1.00 O ATOM 385 OXT GLU A 26 11.010 -16.623 8.877 1.00 1.00 O ATOM 0 H GLU A 26 9.748 -13.190 7.078 1.00 1.00 H new ATOM 0 HA GLU A 26 9.379 -16.118 7.024 1.00 1.00 H new ATOM 0 HB2 GLU A 26 11.639 -14.294 6.112 1.00 1.00 H new ATOM 0 HB3 GLU A 26 11.719 -16.044 6.078 1.00 1.00 H new ATOM 0 HG2 GLU A 26 10.292 -16.228 4.287 1.00 1.00 H new ATOM 0 HG3 GLU A 26 9.364 -14.809 4.731 1.00 1.00 H new TER 392 GLU A 26