USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 149 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 13 ASN : amide:sc= -0.0493 X(o=-0.049,f=0) USER MOD Set 1.2: A 15 LYS NZ :NH3+ 166:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= -4.41! USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.349 X(o=-0.35,f=-0.44) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 -2.544 7.397 -3.759 1.00 1.00 N ATOM 16 CA PRO A 2 -3.254 6.582 -4.749 1.00 1.00 C ATOM 17 C PRO A 2 -2.851 5.113 -4.688 1.00 1.00 C ATOM 18 O PRO A 2 -3.701 4.224 -4.715 1.00 1.00 O ATOM 19 CB PRO A 2 -2.829 7.198 -6.083 1.00 1.00 C ATOM 20 CG PRO A 2 -1.493 7.797 -5.814 1.00 1.00 C ATOM 21 CD PRO A 2 -1.523 8.262 -4.383 1.00 1.00 C ATOM 0 HA PRO A 2 -4.332 6.587 -4.585 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -2.774 6.444 -6.868 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -3.542 7.953 -6.416 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -0.700 7.066 -5.969 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -1.296 8.629 -6.490 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -0.551 8.146 -3.903 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -1.791 9.316 -4.309 1.00 1.00 H new ATOM 29 N CYS A 3 -1.547 4.865 -4.607 1.00 1.00 N ATOM 30 CA CYS A 3 -1.027 3.503 -4.544 1.00 1.00 C ATOM 31 C CYS A 3 -1.700 2.703 -3.435 1.00 1.00 C ATOM 32 O CYS A 3 -2.315 1.665 -3.686 1.00 1.00 O ATOM 33 CB CYS A 3 0.478 3.524 -4.318 1.00 1.00 C ATOM 34 SG CYS A 3 1.260 1.878 -4.337 1.00 1.00 S ATOM 0 H CYS A 3 -0.830 5.590 -4.583 1.00 1.00 H new ATOM 0 HA CYS A 3 -1.245 3.020 -5.497 1.00 1.00 H new ATOM 0 HB2 CYS A 3 0.941 4.143 -5.087 1.00 1.00 H new ATOM 0 HB3 CYS A 3 0.683 4.000 -3.359 1.00 1.00 H new ATOM 39 N TYR A 4 -1.576 3.193 -2.207 1.00 1.00 N ATOM 40 CA TYR A 4 -2.166 2.529 -1.052 1.00 1.00 C ATOM 41 C TYR A 4 -3.646 2.236 -1.273 1.00 1.00 C ATOM 42 O TYR A 4 -4.048 1.079 -1.375 1.00 1.00 O ATOM 43 CB TYR A 4 -1.981 3.375 0.194 1.00 1.00 C ATOM 44 CG TYR A 4 -2.111 2.591 1.480 1.00 1.00 C ATOM 45 CD1 TYR A 4 -1.158 1.645 1.834 1.00 1.00 C ATOM 46 CD2 TYR A 4 -3.185 2.795 2.336 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.272 0.923 3.007 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.305 2.077 3.511 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.347 1.142 3.841 1.00 1.00 C ATOM 50 OH TYR A 4 -2.463 0.426 5.010 1.00 1.00 O ATOM 0 H TYR A 4 -1.070 4.051 -1.986 1.00 1.00 H new ATOM 0 HA TYR A 4 -1.652 1.577 -0.917 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -0.998 3.845 0.162 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -2.718 4.178 0.191 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -0.314 1.471 1.182 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -3.938 3.526 2.080 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -0.522 0.191 3.269 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -4.145 2.248 4.168 1.00 1.00 H new ATOM 0 HH TYR A 4 -3.276 0.701 5.483 1.00 1.00 H new ATOM 60 N GLU A 5 -4.453 3.292 -1.348 1.00 1.00 N ATOM 61 CA GLU A 5 -5.894 3.147 -1.557 1.00 1.00 C ATOM 62 C GLU A 5 -6.193 2.197 -2.714 1.00 1.00 C ATOM 63 O GLU A 5 -6.960 1.247 -2.561 1.00 1.00 O ATOM 64 CB GLU A 5 -6.531 4.512 -1.824 1.00 1.00 C ATOM 65 CG GLU A 5 -7.937 4.647 -1.263 1.00 1.00 C ATOM 66 CD GLU A 5 -8.693 5.818 -1.858 1.00 1.00 C ATOM 67 OE1 GLU A 5 -9.302 5.646 -2.935 1.00 1.00 O ATOM 68 OE2 GLU A 5 -8.676 6.908 -1.248 1.00 1.00 O ATOM 0 H GLU A 5 -4.135 4.258 -1.267 1.00 1.00 H new ATOM 0 HA GLU A 5 -6.322 2.723 -0.649 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -5.900 5.289 -1.392 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -6.560 4.686 -2.900 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -8.490 3.727 -1.454 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -7.882 4.767 -0.181 1.00 1.00 H new ATOM 75 N VAL A 6 -5.577 2.448 -3.869 1.00 1.00 N ATOM 76 CA VAL A 6 -5.779 1.597 -5.036 1.00 1.00 C ATOM 77 C VAL A 6 -5.574 0.133 -4.657 1.00 1.00 C ATOM 78 O VAL A 6 -6.308 -0.748 -5.101 1.00 1.00 O ATOM 79 CB VAL A 6 -4.819 1.985 -6.180 1.00 1.00 C ATOM 80 CG1 VAL A 6 -4.774 0.905 -7.255 1.00 1.00 C ATOM 81 CG2 VAL A 6 -5.226 3.321 -6.782 1.00 1.00 C ATOM 0 H VAL A 6 -4.938 3.229 -4.019 1.00 1.00 H new ATOM 0 HA VAL A 6 -6.801 1.739 -5.387 1.00 1.00 H new ATOM 0 HB VAL A 6 -3.817 2.080 -5.761 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -4.089 1.208 -8.047 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -4.430 -0.031 -6.816 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -5.771 0.765 -7.672 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -4.539 3.581 -7.588 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -6.239 3.248 -7.178 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -5.192 4.092 -6.013 1.00 1.00 H new ATOM 91 N CYS A 7 -4.578 -0.105 -3.811 1.00 1.00 N ATOM 92 CA CYS A 7 -4.277 -1.448 -3.338 1.00 1.00 C ATOM 93 C CYS A 7 -5.376 -1.924 -2.398 1.00 1.00 C ATOM 94 O CYS A 7 -5.874 -3.044 -2.511 1.00 1.00 O ATOM 95 CB CYS A 7 -2.936 -1.451 -2.606 1.00 1.00 C ATOM 96 SG CYS A 7 -2.046 -3.036 -2.679 1.00 1.00 S ATOM 0 H CYS A 7 -3.964 0.619 -3.438 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.221 -2.122 -4.193 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -2.302 -0.672 -3.030 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.105 -1.191 -1.561 1.00 1.00 H new ATOM 101 N LEU A 8 -5.745 -1.048 -1.473 1.00 1.00 N ATOM 102 CA LEU A 8 -6.780 -1.327 -0.497 1.00 1.00 C ATOM 103 C LEU A 8 -8.088 -1.703 -1.178 1.00 1.00 C ATOM 104 O LEU A 8 -8.867 -2.502 -0.657 1.00 1.00 O ATOM 105 CB LEU A 8 -6.982 -0.091 0.373 1.00 1.00 C ATOM 106 CG LEU A 8 -5.770 0.317 1.205 1.00 1.00 C ATOM 107 CD1 LEU A 8 -6.097 1.525 2.069 1.00 1.00 C ATOM 108 CD2 LEU A 8 -5.295 -0.846 2.063 1.00 1.00 C ATOM 0 H LEU A 8 -5.330 -0.121 -1.381 1.00 1.00 H new ATOM 0 HA LEU A 8 -6.469 -2.172 0.118 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -7.261 0.745 -0.269 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.821 -0.271 1.045 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.963 0.592 0.526 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.220 1.801 2.655 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.385 2.361 1.432 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -6.920 1.280 2.740 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.430 -0.536 2.649 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -6.097 -1.154 2.734 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -5.018 -1.682 1.421 1.00 1.00 H new ATOM 120 N GLN A 9 -8.323 -1.113 -2.346 1.00 1.00 N ATOM 121 CA GLN A 9 -9.539 -1.374 -3.112 1.00 1.00 C ATOM 122 C GLN A 9 -9.862 -2.867 -3.151 1.00 1.00 C ATOM 123 O GLN A 9 -10.968 -3.280 -2.805 1.00 1.00 O ATOM 124 CB GLN A 9 -9.393 -0.831 -4.536 1.00 1.00 C ATOM 125 CG GLN A 9 -10.487 0.147 -4.929 1.00 1.00 C ATOM 126 CD GLN A 9 -10.285 0.723 -6.317 1.00 1.00 C ATOM 127 OE1 GLN A 9 -9.988 1.907 -6.474 1.00 1.00 O ATOM 128 NE2 GLN A 9 -10.446 -0.116 -7.334 1.00 1.00 N ATOM 0 H GLN A 9 -7.685 -0.449 -2.785 1.00 1.00 H new ATOM 0 HA GLN A 9 -10.364 -0.863 -2.615 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -8.425 -0.338 -4.631 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -9.395 -1.666 -5.236 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -11.452 -0.357 -4.886 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -10.520 0.960 -4.204 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -10.692 -1.090 -7.158 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -10.323 0.214 -8.291 1.00 1.00 H new ATOM 137 N GLN A 10 -8.888 -3.670 -3.570 1.00 1.00 N ATOM 138 CA GLN A 10 -9.072 -5.115 -3.650 1.00 1.00 C ATOM 139 C GLN A 10 -7.738 -5.847 -3.521 1.00 1.00 C ATOM 140 O GLN A 10 -7.411 -6.708 -4.338 1.00 1.00 O ATOM 141 CB GLN A 10 -9.747 -5.491 -4.971 1.00 1.00 C ATOM 142 CG GLN A 10 -11.029 -4.721 -5.241 1.00 1.00 C ATOM 143 CD GLN A 10 -11.845 -5.323 -6.367 1.00 1.00 C ATOM 144 OE1 GLN A 10 -12.409 -6.409 -6.229 1.00 1.00 O ATOM 145 NE2 GLN A 10 -11.912 -4.619 -7.491 1.00 1.00 N ATOM 0 H GLN A 10 -7.965 -3.345 -3.859 1.00 1.00 H new ATOM 0 HA GLN A 10 -9.712 -5.419 -2.821 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -9.048 -5.315 -5.789 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -9.969 -6.558 -4.965 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -11.632 -4.697 -4.333 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -10.783 -3.688 -5.488 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -11.429 -3.723 -7.561 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -12.447 -4.974 -8.284 1.00 1.00 H new ATOM 154 N HIS A 11 -6.969 -5.502 -2.491 1.00 1.00 N ATOM 155 CA HIS A 11 -5.673 -6.134 -2.266 1.00 1.00 C ATOM 156 C HIS A 11 -5.321 -6.152 -0.781 1.00 1.00 C ATOM 157 O HIS A 11 -6.174 -5.915 0.073 1.00 1.00 O ATOM 158 CB HIS A 11 -4.585 -5.404 -3.054 1.00 1.00 C ATOM 159 CG HIS A 11 -3.589 -6.323 -3.692 1.00 1.00 C ATOM 160 ND1 HIS A 11 -3.949 -7.362 -4.524 1.00 1.00 N ATOM 161 CD2 HIS A 11 -2.237 -6.355 -3.617 1.00 1.00 C ATOM 162 CE1 HIS A 11 -2.863 -7.994 -4.932 1.00 1.00 C ATOM 163 NE2 HIS A 11 -1.812 -7.402 -4.396 1.00 1.00 N ATOM 0 H HIS A 11 -7.220 -4.792 -1.803 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.735 -7.165 -2.614 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -5.054 -4.796 -3.828 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.061 -4.721 -2.386 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -1.610 -5.682 -3.050 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -2.839 -8.849 -5.591 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -0.840 -7.678 -4.538 1.00 1.00 H new ATOM 172 N GLY A 12 -4.055 -6.438 -0.482 1.00 1.00 N ATOM 173 CA GLY A 12 -3.608 -6.484 0.898 1.00 1.00 C ATOM 174 C GLY A 12 -3.901 -5.199 1.649 1.00 1.00 C ATOM 175 O GLY A 12 -4.327 -4.209 1.055 1.00 1.00 O ATOM 0 H GLY A 12 -3.332 -6.639 -1.173 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -4.095 -7.317 1.406 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -2.536 -6.678 0.922 1.00 1.00 H new ATOM 179 N ASN A 13 -3.682 -5.217 2.960 1.00 1.00 N ATOM 180 CA ASN A 13 -3.932 -4.055 3.791 1.00 1.00 C ATOM 181 C ASN A 13 -2.692 -3.172 3.897 1.00 1.00 C ATOM 182 O ASN A 13 -2.652 -2.074 3.342 1.00 1.00 O ATOM 183 CB ASN A 13 -4.371 -4.502 5.183 1.00 1.00 C ATOM 184 CG ASN A 13 -5.432 -5.585 5.138 1.00 1.00 C ATOM 185 OD1 ASN A 13 -6.629 -5.297 5.111 1.00 1.00 O ATOM 186 ND2 ASN A 13 -4.997 -6.840 5.130 1.00 1.00 N ATOM 0 H ASN A 13 -3.330 -6.029 3.467 1.00 1.00 H new ATOM 0 HA ASN A 13 -4.725 -3.469 3.327 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -3.505 -4.869 5.733 1.00 1.00 H new ATOM 0 HB3 ASN A 13 -4.756 -3.643 5.732 1.00 1.00 H new ATOM 0 HD21 ASN A 13 -5.664 -7.611 5.101 1.00 1.00 H new ATOM 0 HD22 ASN A 13 -3.996 -7.033 5.153 1.00 1.00 H new ATOM 193 N VAL A 14 -1.689 -3.648 4.629 1.00 1.00 N ATOM 194 CA VAL A 14 -0.461 -2.895 4.824 1.00 1.00 C ATOM 195 C VAL A 14 0.768 -3.709 4.426 1.00 1.00 C ATOM 196 O VAL A 14 1.479 -3.360 3.487 1.00 1.00 O ATOM 197 CB VAL A 14 -0.331 -2.466 6.297 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.038 -1.859 6.578 1.00 1.00 C ATOM 199 CG2 VAL A 14 -1.438 -1.492 6.667 1.00 1.00 C ATOM 0 H VAL A 14 -1.706 -4.554 5.097 1.00 1.00 H new ATOM 0 HA VAL A 14 -0.512 -2.014 4.184 1.00 1.00 H new ATOM 0 HB VAL A 14 -0.432 -3.357 6.917 1.00 1.00 H new ATOM 0 HG11 VAL A 14 1.098 -1.566 7.626 1.00 1.00 H new ATOM 0 HG12 VAL A 14 1.813 -2.594 6.361 1.00 1.00 H new ATOM 0 HG13 VAL A 14 1.183 -0.982 5.948 1.00 1.00 H new ATOM 0 HG21 VAL A 14 -1.331 -1.199 7.711 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -1.371 -0.608 6.033 1.00 1.00 H new ATOM 0 HG23 VAL A 14 -2.407 -1.970 6.522 1.00 1.00 H new ATOM 209 N LYS A 15 1.012 -4.784 5.165 1.00 1.00 N ATOM 210 CA LYS A 15 2.162 -5.657 4.925 1.00 1.00 C ATOM 211 C LYS A 15 2.404 -5.909 3.435 1.00 1.00 C ATOM 212 O LYS A 15 3.376 -5.413 2.865 1.00 1.00 O ATOM 213 CB LYS A 15 1.965 -6.988 5.651 1.00 1.00 C ATOM 214 CG LYS A 15 1.646 -6.830 7.130 1.00 1.00 C ATOM 215 CD LYS A 15 0.414 -7.627 7.526 1.00 1.00 C ATOM 216 CE LYS A 15 -0.846 -7.056 6.896 1.00 1.00 C ATOM 217 NZ LYS A 15 -1.972 -8.031 6.922 1.00 1.00 N ATOM 0 H LYS A 15 0.423 -5.077 5.945 1.00 1.00 H new ATOM 0 HA LYS A 15 3.043 -5.146 5.315 1.00 1.00 H new ATOM 0 HB2 LYS A 15 1.157 -7.539 5.170 1.00 1.00 H new ATOM 0 HB3 LYS A 15 2.868 -7.588 5.544 1.00 1.00 H new ATOM 0 HG2 LYS A 15 2.499 -7.159 7.724 1.00 1.00 H new ATOM 0 HG3 LYS A 15 1.487 -5.776 7.358 1.00 1.00 H new ATOM 0 HD2 LYS A 15 0.537 -8.665 7.219 1.00 1.00 H new ATOM 0 HD3 LYS A 15 0.312 -7.626 8.611 1.00 1.00 H new ATOM 0 HE2 LYS A 15 -1.138 -6.150 7.427 1.00 1.00 H new ATOM 0 HE3 LYS A 15 -0.638 -6.769 5.865 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 -2.863 -7.539 6.708 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 -1.806 -8.772 6.211 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 -2.034 -8.464 7.865 1.00 1.00 H new ATOM 231 N GLU A 16 1.528 -6.692 2.816 1.00 1.00 N ATOM 232 CA GLU A 16 1.659 -7.022 1.399 1.00 1.00 C ATOM 233 C GLU A 16 1.768 -5.768 0.533 1.00 1.00 C ATOM 234 O GLU A 16 2.798 -5.522 -0.099 1.00 1.00 O ATOM 235 CB GLU A 16 0.467 -7.863 0.942 1.00 1.00 C ATOM 236 CG GLU A 16 0.704 -8.595 -0.369 1.00 1.00 C ATOM 237 CD GLU A 16 -0.298 -9.709 -0.603 1.00 1.00 C ATOM 238 OE1 GLU A 16 -0.477 -10.547 0.305 1.00 1.00 O ATOM 239 OE2 GLU A 16 -0.903 -9.742 -1.695 1.00 1.00 O ATOM 0 H GLU A 16 0.718 -7.111 3.272 1.00 1.00 H new ATOM 0 HA GLU A 16 2.579 -7.594 1.279 1.00 1.00 H new ATOM 0 HB2 GLU A 16 0.229 -8.592 1.717 1.00 1.00 H new ATOM 0 HB3 GLU A 16 -0.403 -7.216 0.835 1.00 1.00 H new ATOM 0 HG2 GLU A 16 0.650 -7.884 -1.193 1.00 1.00 H new ATOM 0 HG3 GLU A 16 1.712 -9.011 -0.372 1.00 1.00 H new ATOM 246 N CYS A 17 0.695 -4.987 0.495 1.00 1.00 N ATOM 247 CA CYS A 17 0.656 -3.767 -0.305 1.00 1.00 C ATOM 248 C CYS A 17 1.881 -2.888 -0.064 1.00 1.00 C ATOM 249 O CYS A 17 2.312 -2.156 -0.955 1.00 1.00 O ATOM 250 CB CYS A 17 -0.621 -2.984 -0.005 1.00 1.00 C ATOM 251 SG CYS A 17 -2.114 -3.700 -0.763 1.00 1.00 S ATOM 0 H CYS A 17 -0.164 -5.177 1.011 1.00 1.00 H new ATOM 0 HA CYS A 17 0.664 -4.060 -1.355 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.761 -2.934 1.075 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.500 -1.960 -0.358 1.00 1.00 H new ATOM 256 N GLU A 18 2.443 -2.963 1.137 1.00 1.00 N ATOM 257 CA GLU A 18 3.621 -2.170 1.472 1.00 1.00 C ATOM 258 C GLU A 18 4.816 -2.616 0.639 1.00 1.00 C ATOM 259 O GLU A 18 5.500 -1.796 0.026 1.00 1.00 O ATOM 260 CB GLU A 18 3.945 -2.289 2.964 1.00 1.00 C ATOM 261 CG GLU A 18 5.203 -1.541 3.379 1.00 1.00 C ATOM 262 CD GLU A 18 5.516 -1.695 4.855 1.00 1.00 C ATOM 263 OE1 GLU A 18 4.827 -2.489 5.530 1.00 1.00 O ATOM 264 OE2 GLU A 18 6.450 -1.020 5.337 1.00 1.00 O ATOM 0 H GLU A 18 2.105 -3.561 1.891 1.00 1.00 H new ATOM 0 HA GLU A 18 3.406 -1.126 1.246 1.00 1.00 H new ATOM 0 HB2 GLU A 18 3.101 -1.911 3.541 1.00 1.00 H new ATOM 0 HB3 GLU A 18 4.059 -3.343 3.219 1.00 1.00 H new ATOM 0 HG2 GLU A 18 6.047 -1.905 2.793 1.00 1.00 H new ATOM 0 HG3 GLU A 18 5.085 -0.483 3.145 1.00 1.00 H new ATOM 271 N GLU A 19 5.056 -3.922 0.613 1.00 1.00 N ATOM 272 CA GLU A 19 6.162 -4.478 -0.155 1.00 1.00 C ATOM 273 C GLU A 19 5.914 -4.305 -1.649 1.00 1.00 C ATOM 274 O GLU A 19 6.853 -4.164 -2.433 1.00 1.00 O ATOM 275 CB GLU A 19 6.351 -5.959 0.176 1.00 1.00 C ATOM 276 CG GLU A 19 6.606 -6.226 1.651 1.00 1.00 C ATOM 277 CD GLU A 19 7.190 -7.602 1.902 1.00 1.00 C ATOM 278 OE1 GLU A 19 8.134 -7.987 1.179 1.00 1.00 O ATOM 279 OE2 GLU A 19 6.704 -8.295 2.820 1.00 1.00 O ATOM 0 H GLU A 19 4.500 -4.614 1.115 1.00 1.00 H new ATOM 0 HA GLU A 19 7.071 -3.939 0.114 1.00 1.00 H new ATOM 0 HB2 GLU A 19 5.463 -6.508 -0.136 1.00 1.00 H new ATOM 0 HB3 GLU A 19 7.187 -6.349 -0.405 1.00 1.00 H new ATOM 0 HG2 GLU A 19 7.287 -5.470 2.041 1.00 1.00 H new ATOM 0 HG3 GLU A 19 5.670 -6.126 2.201 1.00 1.00 H new ATOM 286 N ALA A 20 4.641 -4.314 -2.036 1.00 1.00 N ATOM 287 CA ALA A 20 4.267 -4.156 -3.436 1.00 1.00 C ATOM 288 C ALA A 20 4.458 -2.714 -3.896 1.00 1.00 C ATOM 289 O ALA A 20 4.880 -2.464 -5.026 1.00 1.00 O ATOM 290 CB ALA A 20 2.826 -4.594 -3.649 1.00 1.00 C ATOM 0 H ALA A 20 3.853 -4.429 -1.399 1.00 1.00 H new ATOM 0 HA ALA A 20 4.920 -4.790 -4.035 1.00 1.00 H new ATOM 0 HB1 ALA A 20 2.560 -4.471 -4.699 1.00 1.00 H new ATOM 0 HB2 ALA A 20 2.719 -5.642 -3.368 1.00 1.00 H new ATOM 0 HB3 ALA A 20 2.165 -3.984 -3.033 1.00 1.00 H new ATOM 296 N CYS A 21 4.145 -1.768 -3.016 1.00 1.00 N ATOM 297 CA CYS A 21 4.285 -0.351 -3.336 1.00 1.00 C ATOM 298 C CYS A 21 5.701 0.137 -3.041 1.00 1.00 C ATOM 299 O CYS A 21 6.192 1.066 -3.681 1.00 1.00 O ATOM 300 CB CYS A 21 3.270 0.477 -2.544 1.00 1.00 C ATOM 301 SG CYS A 21 2.951 2.130 -3.242 1.00 1.00 S ATOM 0 H CYS A 21 3.793 -1.956 -2.077 1.00 1.00 H new ATOM 0 HA CYS A 21 4.092 -0.225 -4.401 1.00 1.00 H new ATOM 0 HB2 CYS A 21 2.330 -0.072 -2.494 1.00 1.00 H new ATOM 0 HB3 CYS A 21 3.628 0.590 -1.521 1.00 1.00 H new ATOM 306 N LYS A 22 6.350 -0.499 -2.067 1.00 1.00 N ATOM 307 CA LYS A 22 7.713 -0.142 -1.678 1.00 1.00 C ATOM 308 C LYS A 22 7.885 1.371 -1.556 1.00 1.00 C ATOM 309 O LYS A 22 8.935 1.916 -1.897 1.00 1.00 O ATOM 310 CB LYS A 22 8.719 -0.705 -2.684 1.00 1.00 C ATOM 311 CG LYS A 22 8.615 -0.078 -4.061 1.00 1.00 C ATOM 312 CD LYS A 22 9.889 -0.282 -4.866 1.00 1.00 C ATOM 313 CE LYS A 22 9.583 -0.664 -6.305 1.00 1.00 C ATOM 314 NZ LYS A 22 9.159 0.513 -7.113 1.00 1.00 N ATOM 0 H LYS A 22 5.951 -1.269 -1.530 1.00 1.00 H new ATOM 0 HA LYS A 22 7.902 -0.581 -0.698 1.00 1.00 H new ATOM 0 HB2 LYS A 22 9.728 -0.554 -2.300 1.00 1.00 H new ATOM 0 HB3 LYS A 22 8.569 -1.781 -2.772 1.00 1.00 H new ATOM 0 HG2 LYS A 22 7.772 -0.513 -4.597 1.00 1.00 H new ATOM 0 HG3 LYS A 22 8.413 0.989 -3.962 1.00 1.00 H new ATOM 0 HD2 LYS A 22 10.482 0.633 -4.849 1.00 1.00 H new ATOM 0 HD3 LYS A 22 10.493 -1.062 -4.402 1.00 1.00 H new ATOM 0 HE2 LYS A 22 10.466 -1.115 -6.757 1.00 1.00 H new ATOM 0 HE3 LYS A 22 8.796 -1.418 -6.321 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 8.959 0.211 -8.088 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 8.301 0.929 -6.697 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 9.920 1.222 -7.119 1.00 1.00 H new