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 Single : A 1 ASP N :NH3+ -140:sc= 0.564 (180deg=0.0427) USER MOD Single : A 4 TYR OH : rot -39:sc= -3.6! USER MOD Single : A 9 GLN : amide:sc= -0.0594 X(o=-0.059,f=0) USER MOD Single : A 10 GLN : amide:sc= -0.0371 X(o=-0.037,f=-0.37) USER MOD Single : A 11 HIS : no HD1:sc= -2.25 K(o=-2.3,f=-0.62) USER MOD Single : A 13 ASN : amide:sc= -0.0879 K(o=-0.088,f=-2!) USER MOD Single : A 15 LYS NZ :NH3+ -161:sc=-0.00786 (180deg=-0.16) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -8.215 -4.738 -5.149 1.00 1.00 N ATOM 2 CA ASP A 1 -7.093 -4.464 -4.214 1.00 1.00 C ATOM 3 C ASP A 1 -7.581 -3.741 -2.961 1.00 1.00 C ATOM 4 O ASP A 1 -7.552 -2.512 -2.893 1.00 1.00 O ATOM 5 CB ASP A 1 -6.048 -3.614 -4.942 1.00 1.00 C ATOM 6 CG ASP A 1 -6.627 -2.314 -5.468 1.00 1.00 C ATOM 7 OD1 ASP A 1 -7.449 -2.366 -6.406 1.00 1.00 O ATOM 8 OD2 ASP A 1 -6.257 -1.244 -4.939 1.00 1.00 O ATOM 0 H1 ASP A 1 -8.098 -5.685 -5.563 1.00 1.00 H new ATOM 0 H2 ASP A 1 -9.116 -4.695 -4.632 1.00 1.00 H new ATOM 0 H3 ASP A 1 -8.217 -4.026 -5.907 1.00 1.00 H new ATOM 0 HA ASP A 1 -6.654 -5.410 -3.896 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -5.225 -3.394 -4.262 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -5.632 -4.186 -5.772 1.00 1.00 H new ATOM 15 N PRO A 2 -8.039 -4.497 -1.948 1.00 1.00 N ATOM 16 CA PRO A 2 -8.532 -3.919 -0.696 1.00 1.00 C ATOM 17 C PRO A 2 -7.416 -3.302 0.137 1.00 1.00 C ATOM 18 O PRO A 2 -7.570 -2.218 0.693 1.00 1.00 O ATOM 19 CB PRO A 2 -9.146 -5.117 0.033 1.00 1.00 C ATOM 20 CG PRO A 2 -8.424 -6.301 -0.512 1.00 1.00 C ATOM 21 CD PRO A 2 -8.108 -5.971 -1.945 1.00 1.00 C ATOM 0 HA PRO A 2 -9.236 -3.106 -0.873 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -9.014 -5.034 1.112 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -10.218 -5.187 -0.152 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -7.513 -6.496 0.053 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -9.039 -7.198 -0.445 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -7.166 -6.418 -2.262 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -8.879 -6.339 -2.622 1.00 1.00 H new ATOM 29 N CYS A 3 -6.284 -3.999 0.211 1.00 1.00 N ATOM 30 CA CYS A 3 -5.132 -3.519 0.970 1.00 1.00 C ATOM 31 C CYS A 3 -4.861 -2.050 0.677 1.00 1.00 C ATOM 32 O CYS A 3 -4.917 -1.197 1.570 1.00 1.00 O ATOM 33 CB CYS A 3 -3.897 -4.349 0.617 1.00 1.00 C ATOM 34 SG CYS A 3 -2.446 -4.031 1.674 1.00 1.00 S ATOM 0 H CYS A 3 -6.140 -4.899 -0.246 1.00 1.00 H new ATOM 0 HA CYS A 3 -5.354 -3.624 2.032 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.154 -5.406 0.683 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -3.626 -4.151 -0.420 1.00 1.00 H new ATOM 39 N TYR A 4 -4.577 -1.758 -0.584 1.00 1.00 N ATOM 40 CA TYR A 4 -4.309 -0.398 -1.000 1.00 1.00 C ATOM 41 C TYR A 4 -5.470 0.509 -0.637 1.00 1.00 C ATOM 42 O TYR A 4 -5.302 1.484 0.085 1.00 1.00 O ATOM 43 CB TYR A 4 -4.064 -0.346 -2.502 1.00 1.00 C ATOM 44 CG TYR A 4 -3.337 0.903 -2.941 1.00 1.00 C ATOM 45 CD1 TYR A 4 -2.271 1.399 -2.202 1.00 1.00 C ATOM 46 CD2 TYR A 4 -3.718 1.592 -4.085 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.604 2.543 -2.588 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.056 2.739 -4.479 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.000 3.210 -3.726 1.00 1.00 C ATOM 50 OH TYR A 4 -1.340 4.353 -4.115 1.00 1.00 O ATOM 0 H TYR A 4 -4.527 -2.448 -1.334 1.00 1.00 H new ATOM 0 HA TYR A 4 -3.416 -0.050 -0.480 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -3.485 -1.220 -2.800 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -5.020 -0.405 -3.022 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -1.958 0.879 -1.308 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -4.545 1.226 -4.676 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -0.776 2.913 -2.001 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -3.363 3.264 -5.371 1.00 1.00 H new ATOM 0 HH TYR A 4 -1.116 4.887 -3.324 1.00 1.00 H new ATOM 60 N GLU A 5 -6.653 0.172 -1.138 1.00 1.00 N ATOM 61 CA GLU A 5 -7.851 0.959 -0.858 1.00 1.00 C ATOM 62 C GLU A 5 -7.960 1.264 0.636 1.00 1.00 C ATOM 63 O GLU A 5 -8.404 2.342 1.027 1.00 1.00 O ATOM 64 CB GLU A 5 -9.105 0.230 -1.370 1.00 1.00 C ATOM 65 CG GLU A 5 -9.984 -0.367 -0.276 1.00 1.00 C ATOM 66 CD GLU A 5 -11.214 -1.058 -0.831 1.00 1.00 C ATOM 67 OE1 GLU A 5 -12.045 -0.376 -1.464 1.00 1.00 O ATOM 68 OE2 GLU A 5 -11.344 -2.285 -0.631 1.00 1.00 O ATOM 0 H GLU A 5 -6.809 -0.638 -1.738 1.00 1.00 H new ATOM 0 HA GLU A 5 -7.774 1.909 -1.387 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -9.702 0.929 -1.956 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -8.795 -0.568 -2.045 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -9.401 -1.082 0.304 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -10.293 0.423 0.409 1.00 1.00 H new ATOM 75 N VAL A 6 -7.529 0.316 1.466 1.00 1.00 N ATOM 76 CA VAL A 6 -7.561 0.511 2.908 1.00 1.00 C ATOM 77 C VAL A 6 -6.589 1.616 3.292 1.00 1.00 C ATOM 78 O VAL A 6 -6.930 2.531 4.040 1.00 1.00 O ATOM 79 CB VAL A 6 -7.202 -0.782 3.672 1.00 1.00 C ATOM 80 CG1 VAL A 6 -7.194 -0.537 5.174 1.00 1.00 C ATOM 81 CG2 VAL A 6 -8.173 -1.900 3.316 1.00 1.00 C ATOM 0 H VAL A 6 -7.158 -0.585 1.166 1.00 1.00 H new ATOM 0 HA VAL A 6 -8.578 0.790 3.185 1.00 1.00 H new ATOM 0 HB VAL A 6 -6.200 -1.088 3.372 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -6.939 -1.461 5.692 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -6.457 0.229 5.414 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -8.181 -0.203 5.493 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -7.904 -2.803 3.864 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -9.186 -1.601 3.584 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -8.124 -2.097 2.245 1.00 1.00 H new ATOM 91 N CYS A 7 -5.380 1.530 2.748 1.00 1.00 N ATOM 92 CA CYS A 7 -4.355 2.534 3.005 1.00 1.00 C ATOM 93 C CYS A 7 -4.814 3.894 2.493 1.00 1.00 C ATOM 94 O CYS A 7 -4.811 4.886 3.224 1.00 1.00 O ATOM 95 CB CYS A 7 -3.049 2.142 2.315 1.00 1.00 C ATOM 96 SG CYS A 7 -1.547 2.651 3.213 1.00 1.00 S ATOM 0 H CYS A 7 -5.086 0.776 2.127 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.188 2.593 4.080 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -3.031 1.060 2.184 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.031 2.584 1.319 1.00 1.00 H new ATOM 101 N LEU A 8 -5.214 3.922 1.226 1.00 1.00 N ATOM 102 CA LEU A 8 -5.688 5.139 0.583 1.00 1.00 C ATOM 103 C LEU A 8 -6.806 5.791 1.391 1.00 1.00 C ATOM 104 O LEU A 8 -6.856 7.014 1.524 1.00 1.00 O ATOM 105 CB LEU A 8 -6.180 4.818 -0.831 1.00 1.00 C ATOM 106 CG LEU A 8 -5.142 5.007 -1.938 1.00 1.00 C ATOM 107 CD1 LEU A 8 -5.763 4.750 -3.303 1.00 1.00 C ATOM 108 CD2 LEU A 8 -4.546 6.407 -1.877 1.00 1.00 C ATOM 0 H LEU A 8 -5.218 3.103 0.618 1.00 1.00 H new ATOM 0 HA LEU A 8 -4.858 5.843 0.529 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -6.527 3.785 -0.852 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.042 5.448 -1.051 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.340 4.285 -1.784 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.009 4.889 -4.078 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.141 3.729 -3.344 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -6.584 5.448 -3.466 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -3.809 6.524 -2.672 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -5.338 7.145 -2.005 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -4.064 6.555 -0.911 1.00 1.00 H new ATOM 120 N GLN A 9 -7.700 4.968 1.931 1.00 1.00 N ATOM 121 CA GLN A 9 -8.813 5.468 2.727 1.00 1.00 C ATOM 122 C GLN A 9 -8.307 6.258 3.927 1.00 1.00 C ATOM 123 O GLN A 9 -8.669 7.418 4.123 1.00 1.00 O ATOM 124 CB GLN A 9 -9.694 4.310 3.197 1.00 1.00 C ATOM 125 CG GLN A 9 -10.702 3.851 2.156 1.00 1.00 C ATOM 126 CD GLN A 9 -11.920 4.753 2.085 1.00 1.00 C ATOM 127 OE1 GLN A 9 -12.898 4.551 2.806 1.00 1.00 O ATOM 128 NE2 GLN A 9 -11.866 5.754 1.215 1.00 1.00 N ATOM 0 H GLN A 9 -7.674 3.953 1.831 1.00 1.00 H new ATOM 0 HA GLN A 9 -9.407 6.133 2.100 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -9.058 3.468 3.471 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -10.227 4.613 4.098 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -10.220 3.820 1.179 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -11.020 2.835 2.387 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -11.035 5.884 0.638 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -12.655 6.394 1.124 1.00 1.00 H new ATOM 137 N GLN A 10 -7.461 5.617 4.723 1.00 1.00 N ATOM 138 CA GLN A 10 -6.891 6.250 5.903 1.00 1.00 C ATOM 139 C GLN A 10 -5.900 7.325 5.515 1.00 1.00 C ATOM 140 O GLN A 10 -6.186 8.521 5.563 1.00 1.00 O ATOM 141 CB GLN A 10 -6.221 5.202 6.798 1.00 1.00 C ATOM 142 CG GLN A 10 -7.207 4.370 7.601 1.00 1.00 C ATOM 143 CD GLN A 10 -6.602 3.825 8.881 1.00 1.00 C ATOM 144 OE1 GLN A 10 -5.979 4.559 9.648 1.00 1.00 O ATOM 145 NE2 GLN A 10 -6.783 2.531 9.116 1.00 1.00 N ATOM 0 H GLN A 10 -7.154 4.656 4.571 1.00 1.00 H new ATOM 0 HA GLN A 10 -7.700 6.721 6.461 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -5.618 4.538 6.178 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -5.539 5.704 7.484 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -8.077 4.980 7.845 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -7.561 3.541 6.988 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -7.306 1.960 8.452 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -6.399 2.107 9.961 1.00 1.00 H new ATOM 154 N HIS A 11 -4.742 6.866 5.137 1.00 1.00 N ATOM 155 CA HIS A 11 -3.649 7.736 4.723 1.00 1.00 C ATOM 156 C HIS A 11 -3.529 7.776 3.202 1.00 1.00 C ATOM 157 O HIS A 11 -4.412 7.305 2.487 1.00 1.00 O ATOM 158 CB HIS A 11 -2.328 7.261 5.336 1.00 1.00 C ATOM 159 CG HIS A 11 -2.461 6.754 6.739 1.00 1.00 C ATOM 160 ND1 HIS A 11 -1.941 7.414 7.832 1.00 1.00 N ATOM 161 CD2 HIS A 11 -3.063 5.642 7.225 1.00 1.00 C ATOM 162 CE1 HIS A 11 -2.214 6.730 8.928 1.00 1.00 C ATOM 163 NE2 HIS A 11 -2.895 5.652 8.589 1.00 1.00 N ATOM 0 H HIS A 11 -4.515 5.872 5.103 1.00 1.00 H new ATOM 0 HA HIS A 11 -3.867 8.743 5.080 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -1.912 6.470 4.712 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -1.615 8.085 5.323 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -3.579 4.888 6.648 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -1.928 7.006 9.932 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -3.241 4.942 9.234 1.00 1.00 H new ATOM 172 N GLY A 12 -2.427 8.340 2.716 1.00 1.00 N ATOM 173 CA GLY A 12 -2.205 8.429 1.286 1.00 1.00 C ATOM 174 C GLY A 12 -0.853 7.879 0.878 1.00 1.00 C ATOM 175 O GLY A 12 0.105 8.632 0.704 1.00 1.00 O ATOM 0 H GLY A 12 -1.683 8.737 3.290 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -2.990 7.882 0.764 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -2.281 9.470 0.973 1.00 1.00 H new ATOM 179 N ASN A 13 -0.774 6.560 0.728 1.00 1.00 N ATOM 180 CA ASN A 13 0.471 5.907 0.344 1.00 1.00 C ATOM 181 C ASN A 13 0.344 5.241 -1.021 1.00 1.00 C ATOM 182 O ASN A 13 -0.755 5.112 -1.563 1.00 1.00 O ATOM 183 CB ASN A 13 0.861 4.861 1.387 1.00 1.00 C ATOM 184 CG ASN A 13 1.554 5.471 2.590 1.00 1.00 C ATOM 185 OD1 ASN A 13 1.985 6.624 2.553 1.00 1.00 O ATOM 186 ND2 ASN A 13 1.666 4.699 3.665 1.00 1.00 N ATOM 0 H ASN A 13 -1.558 5.923 0.867 1.00 1.00 H new ATOM 0 HA ASN A 13 1.246 6.672 0.287 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -0.032 4.331 1.717 1.00 1.00 H new ATOM 0 HB3 ASN A 13 1.519 4.123 0.928 1.00 1.00 H new ATOM 0 HD21 ASN A 13 2.124 5.056 4.504 1.00 1.00 H new ATOM 0 HD22 ASN A 13 1.294 3.749 3.652 1.00 1.00 H new ATOM 193 N VAL A 14 1.477 4.815 -1.569 1.00 1.00 N ATOM 194 CA VAL A 14 1.498 4.155 -2.864 1.00 1.00 C ATOM 195 C VAL A 14 2.464 2.972 -2.860 1.00 1.00 C ATOM 196 O VAL A 14 2.077 1.858 -2.513 1.00 1.00 O ATOM 197 CB VAL A 14 1.859 5.139 -3.991 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.921 4.428 -5.335 1.00 1.00 C ATOM 199 CG2 VAL A 14 0.865 6.291 -4.034 1.00 1.00 C ATOM 0 H VAL A 14 2.394 4.917 -1.133 1.00 1.00 H new ATOM 0 HA VAL A 14 0.493 3.779 -3.054 1.00 1.00 H new ATOM 0 HB VAL A 14 2.848 5.547 -3.782 1.00 1.00 H new ATOM 0 HG11 VAL A 14 2.178 5.145 -6.115 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.679 3.645 -5.298 1.00 1.00 H new ATOM 0 HG13 VAL A 14 0.951 3.983 -5.556 1.00 1.00 H new ATOM 0 HG21 VAL A 14 1.137 6.976 -4.837 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.137 5.901 -4.213 1.00 1.00 H new ATOM 0 HG23 VAL A 14 0.882 6.822 -3.082 1.00 1.00 H new ATOM 209 N LYS A 15 3.717 3.212 -3.234 1.00 1.00 N ATOM 210 CA LYS A 15 4.714 2.152 -3.258 1.00 1.00 C ATOM 211 C LYS A 15 5.009 1.664 -1.845 1.00 1.00 C ATOM 212 O LYS A 15 5.277 0.483 -1.628 1.00 1.00 O ATOM 213 CB LYS A 15 5.999 2.641 -3.925 1.00 1.00 C ATOM 214 CG LYS A 15 5.857 2.881 -5.419 1.00 1.00 C ATOM 215 CD LYS A 15 5.612 4.349 -5.726 1.00 1.00 C ATOM 216 CE LYS A 15 6.215 4.746 -7.064 1.00 1.00 C ATOM 217 NZ LYS A 15 7.702 4.797 -7.009 1.00 1.00 N ATOM 0 H LYS A 15 4.063 4.127 -3.523 1.00 1.00 H new ATOM 0 HA LYS A 15 4.315 1.320 -3.838 1.00 1.00 H new ATOM 0 HB2 LYS A 15 6.317 3.567 -3.446 1.00 1.00 H new ATOM 0 HB3 LYS A 15 6.787 1.907 -3.757 1.00 1.00 H new ATOM 0 HG2 LYS A 15 6.760 2.547 -5.930 1.00 1.00 H new ATOM 0 HG3 LYS A 15 5.032 2.284 -5.808 1.00 1.00 H new ATOM 0 HD2 LYS A 15 4.540 4.546 -5.736 1.00 1.00 H new ATOM 0 HD3 LYS A 15 6.042 4.964 -4.935 1.00 1.00 H new ATOM 0 HE2 LYS A 15 5.904 4.034 -7.828 1.00 1.00 H new ATOM 0 HE3 LYS A 15 5.829 5.721 -7.361 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 8.060 5.364 -7.804 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 8.002 5.230 -6.112 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 8.085 3.832 -7.072 1.00 1.00 H new ATOM 231 N GLU A 16 4.952 2.581 -0.886 1.00 1.00 N ATOM 232 CA GLU A 16 5.207 2.243 0.508 1.00 1.00 C ATOM 233 C GLU A 16 4.219 1.191 0.997 1.00 1.00 C ATOM 234 O GLU A 16 4.614 0.110 1.431 1.00 1.00 O ATOM 235 CB GLU A 16 5.117 3.494 1.384 1.00 1.00 C ATOM 236 CG GLU A 16 6.429 4.252 1.500 1.00 1.00 C ATOM 237 CD GLU A 16 6.548 5.013 2.806 1.00 1.00 C ATOM 238 OE1 GLU A 16 6.708 4.362 3.860 1.00 1.00 O ATOM 239 OE2 GLU A 16 6.483 6.260 2.774 1.00 1.00 O ATOM 0 H GLU A 16 4.732 3.564 -1.049 1.00 1.00 H new ATOM 0 HA GLU A 16 6.214 1.833 0.580 1.00 1.00 H new ATOM 0 HB2 GLU A 16 4.357 4.160 0.975 1.00 1.00 H new ATOM 0 HB3 GLU A 16 4.784 3.206 2.381 1.00 1.00 H new ATOM 0 HG2 GLU A 16 7.259 3.550 1.416 1.00 1.00 H new ATOM 0 HG3 GLU A 16 6.516 4.950 0.667 1.00 1.00 H new ATOM 246 N CYS A 17 2.931 1.513 0.921 1.00 1.00 N ATOM 247 CA CYS A 17 1.888 0.594 1.357 1.00 1.00 C ATOM 248 C CYS A 17 1.771 -0.594 0.407 1.00 1.00 C ATOM 249 O CYS A 17 1.638 -1.736 0.846 1.00 1.00 O ATOM 250 CB CYS A 17 0.546 1.318 1.458 1.00 1.00 C ATOM 251 SG CYS A 17 -0.318 1.045 3.039 1.00 1.00 S ATOM 0 H CYS A 17 2.586 2.403 0.562 1.00 1.00 H new ATOM 0 HA CYS A 17 2.163 0.219 2.343 1.00 1.00 H new ATOM 0 HB2 CYS A 17 0.709 2.387 1.324 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.097 0.989 0.642 1.00 1.00 H new ATOM 256 N GLU A 18 1.820 -0.322 -0.895 1.00 1.00 N ATOM 257 CA GLU A 18 1.716 -1.372 -1.891 1.00 1.00 C ATOM 258 C GLU A 18 2.806 -2.419 -1.697 1.00 1.00 C ATOM 259 O GLU A 18 2.529 -3.615 -1.624 1.00 1.00 O ATOM 260 CB GLU A 18 1.818 -0.766 -3.287 1.00 1.00 C ATOM 261 CG GLU A 18 0.550 -0.061 -3.741 1.00 1.00 C ATOM 262 CD GLU A 18 -0.226 -0.861 -4.769 1.00 1.00 C ATOM 263 OE1 GLU A 18 -0.950 -1.797 -4.371 1.00 1.00 O ATOM 264 OE2 GLU A 18 -0.110 -0.552 -5.975 1.00 1.00 O ATOM 0 H GLU A 18 1.931 0.616 -1.279 1.00 1.00 H new ATOM 0 HA GLU A 18 0.750 -1.863 -1.776 1.00 1.00 H new ATOM 0 HB2 GLU A 18 2.645 -0.056 -3.306 1.00 1.00 H new ATOM 0 HB3 GLU A 18 2.059 -1.555 -3.999 1.00 1.00 H new ATOM 0 HG2 GLU A 18 -0.086 0.127 -2.876 1.00 1.00 H new ATOM 0 HG3 GLU A 18 0.810 0.910 -4.162 1.00 1.00 H new ATOM 271 N GLU A 19 4.049 -1.957 -1.614 1.00 1.00 N ATOM 272 CA GLU A 19 5.187 -2.851 -1.429 1.00 1.00 C ATOM 273 C GLU A 19 5.192 -3.456 -0.028 1.00 1.00 C ATOM 274 O GLU A 19 5.590 -4.605 0.159 1.00 1.00 O ATOM 275 CB GLU A 19 6.499 -2.099 -1.674 1.00 1.00 C ATOM 276 CG GLU A 19 6.664 -1.617 -3.106 1.00 1.00 C ATOM 277 CD GLU A 19 8.000 -2.013 -3.705 1.00 1.00 C ATOM 278 OE1 GLU A 19 8.211 -3.222 -3.939 1.00 1.00 O ATOM 279 OE2 GLU A 19 8.836 -1.115 -3.939 1.00 1.00 O ATOM 0 H GLU A 19 4.294 -0.969 -1.672 1.00 1.00 H new ATOM 0 HA GLU A 19 5.096 -3.661 -2.152 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.548 -1.242 -1.003 1.00 1.00 H new ATOM 0 HB3 GLU A 19 7.335 -2.751 -1.420 1.00 1.00 H new ATOM 0 HG2 GLU A 19 5.860 -2.026 -3.718 1.00 1.00 H new ATOM 0 HG3 GLU A 19 6.565 -0.532 -3.134 1.00 1.00 H new ATOM 286 N ALA A 20 4.756 -2.674 0.956 1.00 1.00 N ATOM 287 CA ALA A 20 4.723 -3.140 2.339 1.00 1.00 C ATOM 288 C ALA A 20 3.634 -4.178 2.556 1.00 1.00 C ATOM 289 O ALA A 20 3.708 -4.987 3.480 1.00 1.00 O ATOM 290 CB ALA A 20 4.544 -1.969 3.292 1.00 1.00 C ATOM 0 H ALA A 20 4.422 -1.719 0.822 1.00 1.00 H new ATOM 0 HA ALA A 20 5.679 -3.619 2.549 1.00 1.00 H new ATOM 0 HB1 ALA A 20 4.522 -2.335 4.318 1.00 1.00 H new ATOM 0 HB2 ALA A 20 5.374 -1.273 3.173 1.00 1.00 H new ATOM 0 HB3 ALA A 20 3.607 -1.458 3.069 1.00 1.00 H new ATOM 296 N CYS A 21 2.635 -4.161 1.692 1.00 1.00 N ATOM 297 CA CYS A 21 1.539 -5.118 1.784 1.00 1.00 C ATOM 298 C CYS A 21 2.039 -6.512 1.436 1.00 1.00 C ATOM 299 O CYS A 21 1.556 -7.513 1.968 1.00 1.00 O ATOM 300 CB CYS A 21 0.398 -4.721 0.848 1.00 1.00 C ATOM 301 SG CYS A 21 -1.182 -5.553 1.218 1.00 1.00 S ATOM 0 H CYS A 21 2.557 -3.499 0.920 1.00 1.00 H new ATOM 0 HA CYS A 21 1.162 -5.118 2.807 1.00 1.00 H new ATOM 0 HB2 CYS A 21 0.252 -3.642 0.906 1.00 1.00 H new ATOM 0 HB3 CYS A 21 0.686 -4.949 -0.178 1.00 1.00 H new ATOM 306 N LYS A 22 3.018 -6.564 0.540 1.00 1.00 N ATOM 307 CA LYS A 22 3.602 -7.825 0.110 1.00 1.00 C ATOM 308 C LYS A 22 4.825 -8.183 0.955 1.00 1.00 C ATOM 309 O LYS A 22 5.305 -9.315 0.910 1.00 1.00 O ATOM 310 CB LYS A 22 3.993 -7.743 -1.366 1.00 1.00 C ATOM 311 CG LYS A 22 2.954 -8.339 -2.303 1.00 1.00 C ATOM 312 CD LYS A 22 3.601 -9.159 -3.408 1.00 1.00 C ATOM 313 CE LYS A 22 3.561 -10.646 -3.092 1.00 1.00 C ATOM 314 NZ LYS A 22 2.351 -11.301 -3.662 1.00 1.00 N ATOM 0 H LYS A 22 3.425 -5.741 0.096 1.00 1.00 H new ATOM 0 HA LYS A 22 2.856 -8.608 0.244 1.00 1.00 H new ATOM 0 HB2 LYS A 22 4.155 -6.699 -1.633 1.00 1.00 H new ATOM 0 HB3 LYS A 22 4.941 -8.260 -1.512 1.00 1.00 H new ATOM 0 HG2 LYS A 22 2.270 -8.969 -1.735 1.00 1.00 H new ATOM 0 HG3 LYS A 22 2.359 -7.539 -2.744 1.00 1.00 H new ATOM 0 HD2 LYS A 22 3.087 -8.972 -4.351 1.00 1.00 H new ATOM 0 HD3 LYS A 22 4.635 -8.841 -3.541 1.00 1.00 H new ATOM 0 HE2 LYS A 22 4.455 -11.126 -3.489 1.00 1.00 H new ATOM 0 HE3 LYS A 22 3.576 -10.788 -2.011 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 2.360 -12.314 -3.425 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 1.497 -10.860 -3.264 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 2.349 -11.187 -4.696 1.00 1.00 H new ATOM 328 N HIS A 23 5.329 -7.214 1.726 1.00 1.00 N ATOM 329 CA HIS A 23 6.499 -7.437 2.575 1.00 1.00 C ATOM 330 C HIS A 23 6.388 -8.763 3.333 1.00 1.00 C ATOM 331 O HIS A 23 5.636 -8.868 4.302 1.00 1.00 O ATOM 332 CB HIS A 23 6.657 -6.287 3.569 1.00 1.00 C ATOM 333 CG HIS A 23 8.083 -5.962 3.887 1.00 1.00 C ATOM 334 ND1 HIS A 23 8.741 -6.463 4.991 1.00 1.00 N ATOM 335 CD2 HIS A 23 8.983 -5.184 3.238 1.00 1.00 C ATOM 336 CE1 HIS A 23 9.980 -6.006 5.008 1.00 1.00 C ATOM 337 NE2 HIS A 23 10.152 -5.229 3.955 1.00 1.00 N ATOM 0 H HIS A 23 4.945 -6.271 1.778 1.00 1.00 H new ATOM 0 HA HIS A 23 7.377 -7.482 1.930 1.00 1.00 H new ATOM 0 HB2 HIS A 23 6.172 -5.399 3.164 1.00 1.00 H new ATOM 0 HB3 HIS A 23 6.136 -6.542 4.492 1.00 1.00 H new ATOM 0 HD2 HIS A 23 8.812 -4.631 2.326 1.00 1.00 H new ATOM 0 HE1 HIS A 23 10.726 -6.230 5.756 1.00 1.00 H new ATOM 0 HE2 HIS A 23 11.014 -4.741 3.713 1.00 1.00 H new ATOM 346 N PRO A 24 7.137 -9.794 2.900 1.00 1.00 N ATOM 347 CA PRO A 24 7.116 -11.105 3.542 1.00 1.00 C ATOM 348 C PRO A 24 8.004 -11.160 4.776 1.00 1.00 C ATOM 349 O PRO A 24 9.186 -11.494 4.694 1.00 1.00 O ATOM 350 CB PRO A 24 7.654 -12.027 2.458 1.00 1.00 C ATOM 351 CG PRO A 24 8.590 -11.175 1.671 1.00 1.00 C ATOM 352 CD PRO A 24 8.062 -9.762 1.754 1.00 1.00 C ATOM 0 HA PRO A 24 6.121 -11.372 3.899 1.00 1.00 H new ATOM 0 HB2 PRO A 24 8.167 -12.887 2.888 1.00 1.00 H new ATOM 0 HB3 PRO A 24 6.850 -12.415 1.833 1.00 1.00 H new ATOM 0 HG2 PRO A 24 9.601 -11.235 2.075 1.00 1.00 H new ATOM 0 HG3 PRO A 24 8.640 -11.510 0.635 1.00 1.00 H new ATOM 0 HD2 PRO A 24 8.867 -9.044 1.911 1.00 1.00 H new ATOM 0 HD3 PRO A 24 7.550 -9.472 0.836 1.00 1.00 H new ATOM 360 N VAL A 25 7.422 -10.827 5.916 1.00 1.00 N ATOM 361 CA VAL A 25 8.140 -10.830 7.184 1.00 1.00 C ATOM 362 C VAL A 25 8.896 -12.138 7.393 1.00 1.00 C ATOM 363 O VAL A 25 8.572 -13.160 6.788 1.00 1.00 O ATOM 364 CB VAL A 25 7.183 -10.609 8.370 1.00 1.00 C ATOM 365 CG1 VAL A 25 7.966 -10.414 9.660 1.00 1.00 C ATOM 366 CG2 VAL A 25 6.271 -9.420 8.107 1.00 1.00 C ATOM 0 H VAL A 25 6.444 -10.548 5.991 1.00 1.00 H new ATOM 0 HA VAL A 25 8.854 -10.008 7.141 1.00 1.00 H new ATOM 0 HB VAL A 25 6.561 -11.497 8.480 1.00 1.00 H new ATOM 0 HG11 VAL A 25 7.273 -10.259 10.487 1.00 1.00 H new ATOM 0 HG12 VAL A 25 8.572 -11.299 9.855 1.00 1.00 H new ATOM 0 HG13 VAL A 25 8.615 -9.544 9.563 1.00 1.00 H new ATOM 0 HG21 VAL A 25 5.602 -9.280 8.956 1.00 1.00 H new ATOM 0 HG22 VAL A 25 6.874 -8.523 7.968 1.00 1.00 H new ATOM 0 HG23 VAL A 25 5.683 -9.605 7.208 1.00 1.00 H new ATOM 376 N GLU A 26 9.908 -12.099 8.256 1.00 1.00 N ATOM 377 CA GLU A 26 10.711 -13.281 8.548 1.00 1.00 C ATOM 378 C GLU A 26 10.569 -13.688 10.010 1.00 1.00 C ATOM 379 O GLU A 26 10.436 -14.903 10.274 1.00 1.00 O ATOM 380 CB GLU A 26 12.182 -13.015 8.221 1.00 1.00 C ATOM 381 CG GLU A 26 12.751 -11.797 8.929 1.00 1.00 C ATOM 382 CD GLU A 26 14.152 -12.032 9.462 1.00 1.00 C ATOM 383 OE1 GLU A 26 14.278 -12.516 10.606 1.00 1.00 O ATOM 384 OE2 GLU A 26 15.121 -11.735 8.732 1.00 1.00 O ATOM 385 OXT GLU A 26 10.590 -12.792 10.879 1.00 1.00 O ATOM 0 H GLU A 26 10.191 -11.261 8.765 1.00 1.00 H new ATOM 0 HA GLU A 26 10.349 -14.099 7.926 1.00 1.00 H new ATOM 0 HB2 GLU A 26 12.770 -13.891 8.493 1.00 1.00 H new ATOM 0 HB3 GLU A 26 12.288 -12.882 7.144 1.00 1.00 H new ATOM 0 HG2 GLU A 26 12.766 -10.954 8.238 1.00 1.00 H new ATOM 0 HG3 GLU A 26 12.094 -11.521 9.754 1.00 1.00 H new TER 392 GLU A 26