USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=3 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 ASP N :NH3+ -123:sc= 0.355 (180deg=-0.127) USER MOD Single : A 4 TYR OH : rot -80:sc= -2.45 USER MOD Single : A 9 GLN : amide:sc= -0.182 X(o=-0.18,f=-0.03) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 11 HIS : no HD1:sc=-0.00314 X(o=-0.0031,f=-0.17) USER MOD Single : A 13 ASN : amide:sc= -0.481 X(o=-0.48,f=-0.13) 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= -0.134 X(o=-0.13,f=-0.29) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.574 9.593 -7.080 1.00 1.00 N ATOM 2 CA ASP A 1 -1.841 8.965 -6.621 1.00 1.00 C ATOM 3 C ASP A 1 -1.638 8.205 -5.313 1.00 1.00 C ATOM 4 O ASP A 1 -0.506 7.946 -4.905 1.00 1.00 O ATOM 5 CB ASP A 1 -2.337 8.014 -7.712 1.00 1.00 C ATOM 6 CG ASP A 1 -1.288 6.995 -8.110 1.00 1.00 C ATOM 7 OD1 ASP A 1 -0.373 7.354 -8.881 1.00 1.00 O ATOM 8 OD2 ASP A 1 -1.380 5.837 -7.650 1.00 1.00 O ATOM 0 H1 ASP A 1 -0.714 10.618 -7.190 1.00 1.00 H new ATOM 0 H2 ASP A 1 0.174 9.419 -6.378 1.00 1.00 H new ATOM 0 H3 ASP A 1 -0.294 9.182 -7.993 1.00 1.00 H new ATOM 0 HA ASP A 1 -2.580 9.745 -6.437 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -3.229 7.495 -7.360 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -2.629 8.592 -8.589 1.00 1.00 H new ATOM 15 N PRO A 2 -2.739 7.835 -4.635 1.00 1.00 N ATOM 16 CA PRO A 2 -2.688 7.105 -3.374 1.00 1.00 C ATOM 17 C PRO A 2 -2.479 5.613 -3.585 1.00 1.00 C ATOM 18 O PRO A 2 -3.425 4.866 -3.832 1.00 1.00 O ATOM 19 CB PRO A 2 -4.061 7.364 -2.740 1.00 1.00 C ATOM 20 CG PRO A 2 -4.819 8.220 -3.711 1.00 1.00 C ATOM 21 CD PRO A 2 -4.119 8.094 -5.034 1.00 1.00 C ATOM 0 HA PRO A 2 -1.854 7.432 -2.753 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -4.587 6.427 -2.555 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -3.957 7.866 -1.778 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -5.856 7.892 -3.789 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -4.837 9.258 -3.380 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -4.528 7.281 -5.634 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -4.206 9.004 -5.628 1.00 1.00 H new ATOM 29 N CYS A 3 -1.231 5.192 -3.484 1.00 1.00 N ATOM 30 CA CYS A 3 -0.872 3.790 -3.662 1.00 1.00 C ATOM 31 C CYS A 3 -1.614 2.901 -2.673 1.00 1.00 C ATOM 32 O CYS A 3 -2.321 1.971 -3.065 1.00 1.00 O ATOM 33 CB CYS A 3 0.629 3.607 -3.493 1.00 1.00 C ATOM 34 SG CYS A 3 1.226 1.931 -3.889 1.00 1.00 S ATOM 0 H CYS A 3 -0.441 5.804 -3.278 1.00 1.00 H new ATOM 0 HA CYS A 3 -1.161 3.496 -4.671 1.00 1.00 H new ATOM 0 HB2 CYS A 3 1.145 4.325 -4.131 1.00 1.00 H new ATOM 0 HB3 CYS A 3 0.899 3.843 -2.464 1.00 1.00 H new ATOM 39 N TYR A 4 -1.444 3.191 -1.388 1.00 1.00 N ATOM 40 CA TYR A 4 -2.090 2.417 -0.336 1.00 1.00 C ATOM 41 C TYR A 4 -3.594 2.303 -0.568 1.00 1.00 C ATOM 42 O TYR A 4 -4.106 1.216 -0.831 1.00 1.00 O ATOM 43 CB TYR A 4 -1.816 3.039 1.021 1.00 1.00 C ATOM 44 CG TYR A 4 -2.011 2.079 2.172 1.00 1.00 C ATOM 45 CD1 TYR A 4 -1.089 1.071 2.421 1.00 1.00 C ATOM 46 CD2 TYR A 4 -3.118 2.177 3.004 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.263 0.187 3.469 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.300 1.297 4.054 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.370 0.305 4.281 1.00 1.00 C ATOM 50 OH TYR A 4 -2.551 -0.573 5.325 1.00 1.00 O ATOM 0 H TYR A 4 -0.863 3.958 -1.050 1.00 1.00 H new ATOM 0 HA TYR A 4 -1.670 1.411 -0.359 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -0.793 3.415 1.040 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -2.473 3.898 1.158 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -0.221 0.976 1.785 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -3.848 2.953 2.828 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -0.536 -0.591 3.650 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -4.166 1.386 4.693 1.00 1.00 H new ATOM 0 HH TYR A 4 -2.921 -1.414 4.985 1.00 1.00 H new ATOM 60 N GLU A 5 -4.297 3.430 -0.473 1.00 1.00 N ATOM 61 CA GLU A 5 -5.746 3.452 -0.675 1.00 1.00 C ATOM 62 C GLU A 5 -6.135 2.679 -1.932 1.00 1.00 C ATOM 63 O GLU A 5 -6.979 1.784 -1.881 1.00 1.00 O ATOM 64 CB GLU A 5 -6.250 4.894 -0.770 1.00 1.00 C ATOM 65 CG GLU A 5 -7.561 5.129 -0.036 1.00 1.00 C ATOM 66 CD GLU A 5 -8.683 5.551 -0.965 1.00 1.00 C ATOM 67 OE1 GLU A 5 -8.615 6.675 -1.505 1.00 1.00 O ATOM 68 OE2 GLU A 5 -9.630 4.758 -1.150 1.00 1.00 O ATOM 0 H GLU A 5 -3.888 4.339 -0.258 1.00 1.00 H new ATOM 0 HA GLU A 5 -6.212 2.969 0.184 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -5.491 5.563 -0.365 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -6.379 5.157 -1.820 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -7.850 4.216 0.485 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -7.415 5.897 0.724 1.00 1.00 H new ATOM 75 N VAL A 6 -5.504 3.011 -3.058 1.00 1.00 N ATOM 76 CA VAL A 6 -5.784 2.322 -4.312 1.00 1.00 C ATOM 77 C VAL A 6 -5.663 0.816 -4.106 1.00 1.00 C ATOM 78 O VAL A 6 -6.437 0.033 -4.656 1.00 1.00 O ATOM 79 CB VAL A 6 -4.822 2.780 -5.428 1.00 1.00 C ATOM 80 CG1 VAL A 6 -4.886 1.846 -6.630 1.00 1.00 C ATOM 81 CG2 VAL A 6 -5.136 4.209 -5.844 1.00 1.00 C ATOM 0 H VAL A 6 -4.801 3.747 -3.125 1.00 1.00 H new ATOM 0 HA VAL A 6 -6.800 2.570 -4.621 1.00 1.00 H new ATOM 0 HB VAL A 6 -3.807 2.746 -5.033 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -4.197 2.195 -7.399 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -4.606 0.838 -6.323 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -5.900 1.835 -7.029 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -4.449 4.518 -6.632 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -6.160 4.264 -6.213 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -5.024 4.871 -4.985 1.00 1.00 H new ATOM 91 N CYS A 7 -4.696 0.429 -3.282 1.00 1.00 N ATOM 92 CA CYS A 7 -4.473 -0.970 -2.960 1.00 1.00 C ATOM 93 C CYS A 7 -5.614 -1.481 -2.090 1.00 1.00 C ATOM 94 O CYS A 7 -6.122 -2.584 -2.283 1.00 1.00 O ATOM 95 CB CYS A 7 -3.145 -1.122 -2.221 1.00 1.00 C ATOM 96 SG CYS A 7 -2.223 -2.638 -2.628 1.00 1.00 S ATOM 0 H CYS A 7 -4.051 1.072 -2.823 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.436 -1.553 -3.880 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -2.518 -0.259 -2.446 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.337 -1.106 -1.148 1.00 1.00 H new ATOM 101 N LEU A 8 -6.011 -0.652 -1.133 1.00 1.00 N ATOM 102 CA LEU A 8 -7.087 -0.975 -0.220 1.00 1.00 C ATOM 103 C LEU A 8 -8.391 -1.197 -0.973 1.00 1.00 C ATOM 104 O LEU A 8 -9.239 -1.984 -0.552 1.00 1.00 O ATOM 105 CB LEU A 8 -7.243 0.170 0.777 1.00 1.00 C ATOM 106 CG LEU A 8 -6.019 0.435 1.650 1.00 1.00 C ATOM 107 CD1 LEU A 8 -6.304 1.549 2.646 1.00 1.00 C ATOM 108 CD2 LEU A 8 -5.593 -0.835 2.372 1.00 1.00 C ATOM 0 H LEU A 8 -5.592 0.264 -0.972 1.00 1.00 H new ATOM 0 HA LEU A 8 -6.846 -1.898 0.307 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -7.483 1.080 0.228 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -8.093 -0.045 1.425 1.00 1.00 H new ATOM 0 HG LEU A 8 -5.199 0.754 1.006 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.420 1.724 3.259 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.558 2.462 2.108 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -7.138 1.261 3.286 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.719 -0.627 2.989 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -6.409 -1.185 3.004 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -5.345 -1.604 1.640 1.00 1.00 H new ATOM 120 N GLN A 9 -8.545 -0.494 -2.090 1.00 1.00 N ATOM 121 CA GLN A 9 -9.746 -0.607 -2.911 1.00 1.00 C ATOM 122 C GLN A 9 -10.127 -2.069 -3.134 1.00 1.00 C ATOM 123 O GLN A 9 -11.257 -2.473 -2.860 1.00 1.00 O ATOM 124 CB GLN A 9 -9.536 0.092 -4.256 1.00 1.00 C ATOM 125 CG GLN A 9 -10.569 1.168 -4.550 1.00 1.00 C ATOM 126 CD GLN A 9 -11.201 1.013 -5.919 1.00 1.00 C ATOM 127 OE1 GLN A 9 -12.415 1.146 -6.074 1.00 1.00 O ATOM 128 NE2 GLN A 9 -10.378 0.729 -6.922 1.00 1.00 N ATOM 0 H GLN A 9 -7.851 0.162 -2.449 1.00 1.00 H new ATOM 0 HA GLN A 9 -10.564 -0.120 -2.379 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -8.542 0.540 -4.272 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -9.563 -0.653 -5.051 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -11.348 1.136 -3.789 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -10.097 2.148 -4.481 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -9.378 0.628 -6.748 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -10.746 0.612 -7.866 1.00 1.00 H new ATOM 137 N GLN A 10 -9.178 -2.858 -3.631 1.00 1.00 N ATOM 138 CA GLN A 10 -9.422 -4.273 -3.888 1.00 1.00 C ATOM 139 C GLN A 10 -8.124 -5.077 -3.854 1.00 1.00 C ATOM 140 O GLN A 10 -7.882 -5.915 -4.723 1.00 1.00 O ATOM 141 CB GLN A 10 -10.107 -4.456 -5.244 1.00 1.00 C ATOM 142 CG GLN A 10 -11.259 -3.494 -5.483 1.00 1.00 C ATOM 143 CD GLN A 10 -12.001 -3.784 -6.773 1.00 1.00 C ATOM 144 OE1 GLN A 10 -11.981 -4.908 -7.275 1.00 1.00 O ATOM 145 NE2 GLN A 10 -12.663 -2.769 -7.316 1.00 1.00 N ATOM 0 H GLN A 10 -8.236 -2.542 -3.863 1.00 1.00 H new ATOM 0 HA GLN A 10 -10.076 -4.645 -3.099 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -9.368 -4.327 -6.035 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -10.478 -5.478 -5.318 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -11.955 -3.552 -4.646 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -10.876 -2.474 -5.509 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -12.652 -1.854 -6.866 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -13.182 -2.904 -8.183 1.00 1.00 H new ATOM 154 N HIS A 11 -7.290 -4.826 -2.848 1.00 1.00 N ATOM 155 CA HIS A 11 -6.025 -5.543 -2.720 1.00 1.00 C ATOM 156 C HIS A 11 -5.717 -5.858 -1.260 1.00 1.00 C ATOM 157 O HIS A 11 -6.387 -5.366 -0.352 1.00 1.00 O ATOM 158 CB HIS A 11 -4.884 -4.729 -3.335 1.00 1.00 C ATOM 159 CG HIS A 11 -4.024 -5.518 -4.273 1.00 1.00 C ATOM 160 ND1 HIS A 11 -4.524 -6.193 -5.366 1.00 1.00 N ATOM 161 CD2 HIS A 11 -2.687 -5.736 -4.278 1.00 1.00 C ATOM 162 CE1 HIS A 11 -3.534 -6.793 -6.002 1.00 1.00 C ATOM 163 NE2 HIS A 11 -2.409 -6.531 -5.362 1.00 1.00 N ATOM 0 H HIS A 11 -7.465 -4.138 -2.116 1.00 1.00 H new ATOM 0 HA HIS A 11 -6.118 -6.485 -3.260 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -5.304 -3.877 -3.870 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.262 -4.328 -2.535 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -1.973 -5.355 -3.563 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -3.628 -7.395 -6.894 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -1.483 -6.865 -5.630 1.00 1.00 H new ATOM 172 N GLY A 12 -4.699 -6.686 -1.044 1.00 1.00 N ATOM 173 CA GLY A 12 -4.317 -7.060 0.305 1.00 1.00 C ATOM 174 C GLY A 12 -3.953 -5.864 1.163 1.00 1.00 C ATOM 175 O GLY A 12 -3.828 -4.746 0.662 1.00 1.00 O ATOM 0 H GLY A 12 -4.131 -7.105 -1.781 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -5.138 -7.602 0.774 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -3.468 -7.743 0.262 1.00 1.00 H new ATOM 179 N ASN A 13 -3.784 -6.100 2.459 1.00 1.00 N ATOM 180 CA ASN A 13 -3.435 -5.040 3.394 1.00 1.00 C ATOM 181 C ASN A 13 -1.965 -4.653 3.255 1.00 1.00 C ATOM 182 O ASN A 13 -1.340 -4.899 2.224 1.00 1.00 O ATOM 183 CB ASN A 13 -3.719 -5.485 4.832 1.00 1.00 C ATOM 184 CG ASN A 13 -4.930 -6.394 4.944 1.00 1.00 C ATOM 185 OD1 ASN A 13 -6.062 -5.927 5.069 1.00 1.00 O ATOM 186 ND2 ASN A 13 -4.695 -7.700 4.900 1.00 1.00 N ATOM 0 H ASN A 13 -3.884 -7.021 2.886 1.00 1.00 H new ATOM 0 HA ASN A 13 -4.047 -4.169 3.160 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -2.845 -6.004 5.225 1.00 1.00 H new ATOM 0 HB3 ASN A 13 -3.874 -4.604 5.455 1.00 1.00 H new ATOM 0 HD21 ASN A 13 -5.469 -8.360 4.971 1.00 1.00 H new ATOM 0 HD22 ASN A 13 -3.740 -8.043 4.795 1.00 1.00 H new ATOM 193 N VAL A 14 -1.421 -4.050 4.309 1.00 1.00 N ATOM 194 CA VAL A 14 -0.029 -3.626 4.331 1.00 1.00 C ATOM 195 C VAL A 14 0.901 -4.729 3.802 1.00 1.00 C ATOM 196 O VAL A 14 1.127 -4.821 2.597 1.00 1.00 O ATOM 197 CB VAL A 14 0.373 -3.219 5.764 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.857 -2.891 5.857 1.00 1.00 C ATOM 199 CG2 VAL A 14 -0.463 -2.037 6.232 1.00 1.00 C ATOM 0 H VAL A 14 -1.932 -3.843 5.167 1.00 1.00 H new ATOM 0 HA VAL A 14 0.076 -2.764 3.672 1.00 1.00 H new ATOM 0 HB VAL A 14 0.181 -4.070 6.418 1.00 1.00 H new ATOM 0 HG11 VAL A 14 2.104 -2.609 6.880 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.442 -3.765 5.571 1.00 1.00 H new ATOM 0 HG13 VAL A 14 2.090 -2.064 5.186 1.00 1.00 H new ATOM 0 HG21 VAL A 14 -0.168 -1.761 7.244 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.303 -1.191 5.564 1.00 1.00 H new ATOM 0 HG23 VAL A 14 -1.518 -2.311 6.223 1.00 1.00 H new ATOM 209 N LYS A 15 1.427 -5.560 4.712 1.00 1.00 N ATOM 210 CA LYS A 15 2.335 -6.667 4.373 1.00 1.00 C ATOM 211 C LYS A 15 2.738 -6.700 2.893 1.00 1.00 C ATOM 212 O LYS A 15 3.827 -6.254 2.527 1.00 1.00 O ATOM 213 CB LYS A 15 1.698 -7.999 4.767 1.00 1.00 C ATOM 214 CG LYS A 15 1.399 -8.114 6.252 1.00 1.00 C ATOM 215 CD LYS A 15 0.140 -8.928 6.506 1.00 1.00 C ATOM 216 CE LYS A 15 -1.084 -8.035 6.626 1.00 1.00 C ATOM 217 NZ LYS A 15 -2.219 -8.735 7.289 1.00 1.00 N ATOM 0 H LYS A 15 1.234 -5.484 5.711 1.00 1.00 H new ATOM 0 HA LYS A 15 3.251 -6.500 4.939 1.00 1.00 H new ATOM 0 HB2 LYS A 15 0.772 -8.129 4.207 1.00 1.00 H new ATOM 0 HB3 LYS A 15 2.364 -8.811 4.475 1.00 1.00 H new ATOM 0 HG2 LYS A 15 2.244 -8.581 6.759 1.00 1.00 H new ATOM 0 HG3 LYS A 15 1.282 -7.118 6.679 1.00 1.00 H new ATOM 0 HD2 LYS A 15 -0.005 -9.639 5.693 1.00 1.00 H new ATOM 0 HD3 LYS A 15 0.259 -9.509 7.420 1.00 1.00 H new ATOM 0 HE2 LYS A 15 -0.827 -7.141 7.194 1.00 1.00 H new ATOM 0 HE3 LYS A 15 -1.391 -7.705 5.634 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 -3.034 -8.092 7.352 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 -2.481 -9.574 6.733 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 -1.935 -9.028 8.246 1.00 1.00 H new ATOM 231 N GLU A 16 1.864 -7.246 2.052 1.00 1.00 N ATOM 232 CA GLU A 16 2.139 -7.355 0.621 1.00 1.00 C ATOM 233 C GLU A 16 2.380 -5.988 -0.015 1.00 1.00 C ATOM 234 O GLU A 16 3.513 -5.642 -0.361 1.00 1.00 O ATOM 235 CB GLU A 16 0.980 -8.062 -0.085 1.00 1.00 C ATOM 236 CG GLU A 16 1.416 -9.254 -0.922 1.00 1.00 C ATOM 237 CD GLU A 16 0.245 -9.988 -1.546 1.00 1.00 C ATOM 238 OE1 GLU A 16 -0.638 -9.318 -2.121 1.00 1.00 O ATOM 239 OE2 GLU A 16 0.212 -11.234 -1.460 1.00 1.00 O ATOM 0 H GLU A 16 0.959 -7.620 2.336 1.00 1.00 H new ATOM 0 HA GLU A 16 3.050 -7.942 0.504 1.00 1.00 H new ATOM 0 HB2 GLU A 16 0.260 -8.396 0.662 1.00 1.00 H new ATOM 0 HB3 GLU A 16 0.465 -7.347 -0.726 1.00 1.00 H new ATOM 0 HG2 GLU A 16 2.088 -8.914 -1.710 1.00 1.00 H new ATOM 0 HG3 GLU A 16 1.982 -9.945 -0.297 1.00 1.00 H new ATOM 246 N CYS A 17 1.309 -5.217 -0.180 1.00 1.00 N ATOM 247 CA CYS A 17 1.407 -3.894 -0.790 1.00 1.00 C ATOM 248 C CYS A 17 2.504 -3.056 -0.140 1.00 1.00 C ATOM 249 O CYS A 17 3.047 -2.146 -0.764 1.00 1.00 O ATOM 250 CB CYS A 17 0.069 -3.162 -0.707 1.00 1.00 C ATOM 251 SG CYS A 17 -0.305 -2.155 -2.178 1.00 1.00 S ATOM 0 H CYS A 17 0.365 -5.484 0.099 1.00 1.00 H new ATOM 0 HA CYS A 17 1.669 -4.037 -1.838 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.727 -3.893 -0.566 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.071 -2.518 0.173 1.00 1.00 H new ATOM 256 N GLU A 18 2.834 -3.366 1.110 1.00 1.00 N ATOM 257 CA GLU A 18 3.876 -2.635 1.820 1.00 1.00 C ATOM 258 C GLU A 18 5.199 -2.743 1.076 1.00 1.00 C ATOM 259 O GLU A 18 5.799 -1.734 0.712 1.00 1.00 O ATOM 260 CB GLU A 18 4.032 -3.165 3.245 1.00 1.00 C ATOM 261 CG GLU A 18 5.106 -2.447 4.048 1.00 1.00 C ATOM 262 CD GLU A 18 4.547 -1.720 5.256 1.00 1.00 C ATOM 263 OE1 GLU A 18 3.929 -0.650 5.071 1.00 1.00 O ATOM 264 OE2 GLU A 18 4.728 -2.219 6.386 1.00 1.00 O ATOM 0 H GLU A 18 2.398 -4.114 1.649 1.00 1.00 H new ATOM 0 HA GLU A 18 3.583 -1.586 1.870 1.00 1.00 H new ATOM 0 HB2 GLU A 18 3.078 -3.072 3.765 1.00 1.00 H new ATOM 0 HB3 GLU A 18 4.270 -4.228 3.204 1.00 1.00 H new ATOM 0 HG2 GLU A 18 5.852 -3.170 4.378 1.00 1.00 H new ATOM 0 HG3 GLU A 18 5.618 -1.732 3.404 1.00 1.00 H new ATOM 271 N GLU A 19 5.645 -3.972 0.841 1.00 1.00 N ATOM 272 CA GLU A 19 6.892 -4.197 0.123 1.00 1.00 C ATOM 273 C GLU A 19 6.725 -3.816 -1.340 1.00 1.00 C ATOM 274 O GLU A 19 7.663 -3.338 -1.979 1.00 1.00 O ATOM 275 CB GLU A 19 7.331 -5.658 0.246 1.00 1.00 C ATOM 276 CG GLU A 19 6.217 -6.654 -0.029 1.00 1.00 C ATOM 277 CD GLU A 19 6.735 -8.061 -0.252 1.00 1.00 C ATOM 278 OE1 GLU A 19 7.578 -8.246 -1.155 1.00 1.00 O ATOM 279 OE2 GLU A 19 6.297 -8.977 0.475 1.00 1.00 O ATOM 0 H GLU A 19 5.165 -4.822 1.135 1.00 1.00 H new ATOM 0 HA GLU A 19 7.666 -3.570 0.566 1.00 1.00 H new ATOM 0 HB2 GLU A 19 8.151 -5.842 -0.448 1.00 1.00 H new ATOM 0 HB3 GLU A 19 7.720 -5.828 1.250 1.00 1.00 H new ATOM 0 HG2 GLU A 19 5.521 -6.656 0.810 1.00 1.00 H new ATOM 0 HG3 GLU A 19 5.657 -6.334 -0.907 1.00 1.00 H new ATOM 286 N ALA A 20 5.518 -4.008 -1.860 1.00 1.00 N ATOM 287 CA ALA A 20 5.228 -3.656 -3.241 1.00 1.00 C ATOM 288 C ALA A 20 5.230 -2.140 -3.400 1.00 1.00 C ATOM 289 O ALA A 20 5.525 -1.614 -4.472 1.00 1.00 O ATOM 290 CB ALA A 20 3.889 -4.238 -3.670 1.00 1.00 C ATOM 0 H ALA A 20 4.730 -4.403 -1.348 1.00 1.00 H new ATOM 0 HA ALA A 20 6.002 -4.078 -3.883 1.00 1.00 H new ATOM 0 HB1 ALA A 20 3.689 -3.964 -4.706 1.00 1.00 H new ATOM 0 HB2 ALA A 20 3.919 -5.324 -3.581 1.00 1.00 H new ATOM 0 HB3 ALA A 20 3.099 -3.843 -3.031 1.00 1.00 H new ATOM 296 N CYS A 21 4.906 -1.447 -2.310 1.00 1.00 N ATOM 297 CA CYS A 21 4.874 0.006 -2.299 1.00 1.00 C ATOM 298 C CYS A 21 5.553 0.540 -1.041 1.00 1.00 C ATOM 299 O CYS A 21 4.990 1.364 -0.320 1.00 1.00 O ATOM 300 CB CYS A 21 3.428 0.500 -2.367 1.00 1.00 C ATOM 301 SG CYS A 21 3.195 1.987 -3.394 1.00 1.00 S ATOM 0 H CYS A 21 4.661 -1.877 -1.418 1.00 1.00 H new ATOM 0 HA CYS A 21 5.414 0.375 -3.171 1.00 1.00 H new ATOM 0 HB2 CYS A 21 2.800 -0.300 -2.759 1.00 1.00 H new ATOM 0 HB3 CYS A 21 3.080 0.712 -1.356 1.00 1.00 H new ATOM 306 N LYS A 22 6.766 0.056 -0.778 1.00 1.00 N ATOM 307 CA LYS A 22 7.526 0.473 0.397 1.00 1.00 C ATOM 308 C LYS A 22 8.221 1.813 0.168 1.00 1.00 C ATOM 309 O LYS A 22 9.290 2.069 0.723 1.00 1.00 O ATOM 310 CB LYS A 22 8.563 -0.589 0.763 1.00 1.00 C ATOM 311 CG LYS A 22 9.374 -1.078 -0.424 1.00 1.00 C ATOM 312 CD LYS A 22 10.862 -1.116 -0.110 1.00 1.00 C ATOM 313 CE LYS A 22 11.669 -1.625 -1.293 1.00 1.00 C ATOM 314 NZ LYS A 22 11.705 -3.113 -1.342 1.00 1.00 N ATOM 0 H LYS A 22 7.244 -0.627 -1.365 1.00 1.00 H new ATOM 0 HA LYS A 22 6.821 0.591 1.220 1.00 1.00 H new ATOM 0 HB2 LYS A 22 9.241 -0.180 1.513 1.00 1.00 H new ATOM 0 HB3 LYS A 22 8.056 -1.438 1.221 1.00 1.00 H new ATOM 0 HG2 LYS A 22 9.037 -2.074 -0.710 1.00 1.00 H new ATOM 0 HG3 LYS A 22 9.199 -0.425 -1.279 1.00 1.00 H new ATOM 0 HD2 LYS A 22 11.203 -0.117 0.161 1.00 1.00 H new ATOM 0 HD3 LYS A 22 11.036 -1.758 0.754 1.00 1.00 H new ATOM 0 HE2 LYS A 22 11.238 -1.242 -2.218 1.00 1.00 H new ATOM 0 HE3 LYS A 22 12.687 -1.239 -1.231 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 12.265 -3.420 -2.163 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 12.139 -3.479 -0.471 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 10.736 -3.481 -1.427 1.00 1.00 H new ATOM 328 N HIS A 23 7.608 2.665 -0.644 1.00 1.00 N ATOM 329 CA HIS A 23 8.167 3.979 -0.937 1.00 1.00 C ATOM 330 C HIS A 23 8.095 4.879 0.294 1.00 1.00 C ATOM 331 O HIS A 23 7.376 4.578 1.247 1.00 1.00 O ATOM 332 CB HIS A 23 7.411 4.622 -2.101 1.00 1.00 C ATOM 333 CG HIS A 23 7.960 4.259 -3.445 1.00 1.00 C ATOM 334 ND1 HIS A 23 9.311 4.214 -3.720 1.00 1.00 N ATOM 335 CD2 HIS A 23 7.332 3.922 -4.597 1.00 1.00 C ATOM 336 CE1 HIS A 23 9.490 3.866 -4.982 1.00 1.00 C ATOM 337 NE2 HIS A 23 8.305 3.683 -5.535 1.00 1.00 N ATOM 0 H HIS A 23 6.723 2.470 -1.112 1.00 1.00 H new ATOM 0 HA HIS A 23 9.214 3.856 -1.216 1.00 1.00 H new ATOM 0 HB2 HIS A 23 6.364 4.323 -2.053 1.00 1.00 H new ATOM 0 HB3 HIS A 23 7.439 5.706 -1.987 1.00 1.00 H new ATOM 0 HD2 HIS A 23 6.265 3.854 -4.749 1.00 1.00 H new ATOM 0 HE1 HIS A 23 10.443 3.751 -5.477 1.00 1.00 H new ATOM 0 HE2 HIS A 23 8.139 3.408 -6.503 1.00 1.00 H new ATOM 346 N PRO A 24 8.848 5.994 0.296 1.00 1.00 N ATOM 347 CA PRO A 24 8.867 6.933 1.425 1.00 1.00 C ATOM 348 C PRO A 24 7.528 7.634 1.628 1.00 1.00 C ATOM 349 O PRO A 24 7.426 8.854 1.498 1.00 1.00 O ATOM 350 CB PRO A 24 9.951 7.944 1.036 1.00 1.00 C ATOM 351 CG PRO A 24 10.044 7.854 -0.448 1.00 1.00 C ATOM 352 CD PRO A 24 9.742 6.424 -0.794 1.00 1.00 C ATOM 0 HA PRO A 24 9.062 6.424 2.369 1.00 1.00 H new ATOM 0 HB2 PRO A 24 9.684 8.952 1.355 1.00 1.00 H new ATOM 0 HB3 PRO A 24 10.904 7.702 1.507 1.00 1.00 H new ATOM 0 HG2 PRO A 24 9.334 8.530 -0.925 1.00 1.00 H new ATOM 0 HG3 PRO A 24 11.037 8.138 -0.795 1.00 1.00 H new ATOM 0 HD2 PRO A 24 9.259 6.339 -1.768 1.00 1.00 H new ATOM 0 HD3 PRO A 24 10.648 5.819 -0.833 1.00 1.00 H new ATOM 360 N VAL A 25 6.505 6.854 1.958 1.00 1.00 N ATOM 361 CA VAL A 25 5.177 7.392 2.193 1.00 1.00 C ATOM 362 C VAL A 25 5.004 7.743 3.668 1.00 1.00 C ATOM 363 O VAL A 25 5.983 7.819 4.410 1.00 1.00 O ATOM 364 CB VAL A 25 4.065 6.403 1.766 1.00 1.00 C ATOM 365 CG1 VAL A 25 2.889 7.153 1.162 1.00 1.00 C ATOM 366 CG2 VAL A 25 4.598 5.368 0.784 1.00 1.00 C ATOM 0 H VAL A 25 6.574 5.842 2.068 1.00 1.00 H new ATOM 0 HA VAL A 25 5.081 8.290 1.583 1.00 1.00 H new ATOM 0 HB VAL A 25 3.723 5.877 2.657 1.00 1.00 H new ATOM 0 HG11 VAL A 25 2.117 6.442 0.867 1.00 1.00 H new ATOM 0 HG12 VAL A 25 2.482 7.846 1.899 1.00 1.00 H new ATOM 0 HG13 VAL A 25 3.223 7.709 0.286 1.00 1.00 H new ATOM 0 HG21 VAL A 25 3.795 4.687 0.502 1.00 1.00 H new ATOM 0 HG22 VAL A 25 4.976 5.872 -0.106 1.00 1.00 H new ATOM 0 HG23 VAL A 25 5.405 4.804 1.252 1.00 1.00 H new ATOM 376 N GLU A 26 3.764 7.953 4.094 1.00 1.00 N ATOM 377 CA GLU A 26 3.487 8.290 5.485 1.00 1.00 C ATOM 378 C GLU A 26 3.623 7.060 6.380 1.00 1.00 C ATOM 379 O GLU A 26 2.669 6.658 7.048 1.00 1.00 O ATOM 380 CB GLU A 26 2.082 8.883 5.617 1.00 1.00 C ATOM 381 CG GLU A 26 1.754 9.369 7.019 1.00 1.00 C ATOM 382 CD GLU A 26 0.539 10.273 7.051 1.00 1.00 C ATOM 383 OE1 GLU A 26 -0.591 9.755 6.924 1.00 1.00 O ATOM 384 OE2 GLU A 26 0.716 11.500 7.202 1.00 1.00 O ATOM 0 H GLU A 26 2.938 7.896 3.499 1.00 1.00 H new ATOM 0 HA GLU A 26 4.217 9.032 5.807 1.00 1.00 H new ATOM 0 HB2 GLU A 26 1.982 9.715 4.921 1.00 1.00 H new ATOM 0 HB3 GLU A 26 1.350 8.131 5.322 1.00 1.00 H new ATOM 0 HG2 GLU A 26 1.580 8.510 7.666 1.00 1.00 H new ATOM 0 HG3 GLU A 26 2.612 9.905 7.424 1.00 1.00 H new ATOM 391 N TYR A 27 4.813 6.463 6.390 1.00 1.00 N ATOM 392 CA TYR A 27 5.065 5.280 7.204 1.00 1.00 C ATOM 393 C TYR A 27 6.526 4.854 7.105 1.00 1.00 C ATOM 394 O TYR A 27 7.224 4.889 8.141 1.00 1.00 O ATOM 395 CB TYR A 27 4.156 4.130 6.767 1.00 1.00 C ATOM 396 CG TYR A 27 4.059 3.014 7.782 1.00 1.00 C ATOM 397 CD1 TYR A 27 3.154 3.082 8.833 1.00 1.00 C ATOM 398 CD2 TYR A 27 4.874 1.892 7.689 1.00 1.00 C ATOM 399 CE1 TYR A 27 3.063 2.063 9.764 1.00 1.00 C ATOM 400 CE2 TYR A 27 4.789 0.870 8.615 1.00 1.00 C ATOM 401 CZ TYR A 27 3.882 0.960 9.650 1.00 1.00 C ATOM 402 OH TYR A 27 3.795 -0.056 10.575 1.00 1.00 O ATOM 403 OXT TYR A 27 6.961 4.488 5.993 1.00 1.00 O ATOM 0 H TYR A 27 5.615 6.779 5.845 1.00 1.00 H new ATOM 0 HA TYR A 27 4.847 5.531 8.242 1.00 1.00 H new ATOM 0 HB2 TYR A 27 3.157 4.521 6.573 1.00 1.00 H new ATOM 0 HB3 TYR A 27 4.527 3.723 5.826 1.00 1.00 H new ATOM 0 HD1 TYR A 27 2.511 3.945 8.925 1.00 1.00 H new ATOM 0 HD2 TYR A 27 5.585 1.818 6.880 1.00 1.00 H new ATOM 0 HE1 TYR A 27 2.354 2.131 10.576 1.00 1.00 H new ATOM 0 HE2 TYR A 27 5.430 0.005 8.529 1.00 1.00 H new ATOM 0 HH TYR A 27 4.440 -0.759 10.350 1.00 1.00 H new TER 413 TYR A 27