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 Set 1.1: A 13 ASN : amide:sc= -0.351 X(o=-0.35,f=-0.11) USER MOD Set 1.2: A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 ASP N :NH3+ 172:sc= 0.335 (180deg=0.298) USER MOD Single : A 4 TYR OH : rot 180:sc= -0.459 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 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.978 K(o=-0.98,f=-2.3!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -1.872 9.000 -0.003 1.00 1.00 N ATOM 2 CA ASP A 1 -1.269 7.720 -0.457 1.00 1.00 C ATOM 3 C ASP A 1 -2.087 7.093 -1.583 1.00 1.00 C ATOM 4 O ASP A 1 -2.990 6.294 -1.336 1.00 1.00 O ATOM 5 CB ASP A 1 -1.196 6.765 0.737 1.00 1.00 C ATOM 6 CG ASP A 1 -0.110 7.153 1.721 1.00 1.00 C ATOM 7 OD1 ASP A 1 0.146 8.366 1.876 1.00 1.00 O ATOM 8 OD2 ASP A 1 0.485 6.244 2.337 1.00 1.00 O ATOM 0 H1 ASP A 1 -1.377 9.335 0.848 1.00 1.00 H new ATOM 0 H2 ASP A 1 -1.785 9.711 -0.757 1.00 1.00 H new ATOM 0 H3 ASP A 1 -2.877 8.851 0.218 1.00 1.00 H new ATOM 0 HA ASP A 1 -0.269 7.914 -0.846 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -2.159 6.753 1.248 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -1.013 5.752 0.378 1.00 1.00 H new ATOM 15 N PRO A 2 -1.780 7.450 -2.843 1.00 1.00 N ATOM 16 CA PRO A 2 -2.492 6.918 -4.009 1.00 1.00 C ATOM 17 C PRO A 2 -2.197 5.441 -4.244 1.00 1.00 C ATOM 18 O PRO A 2 -3.097 4.659 -4.546 1.00 1.00 O ATOM 19 CB PRO A 2 -1.957 7.761 -5.169 1.00 1.00 C ATOM 20 CG PRO A 2 -0.613 8.217 -4.717 1.00 1.00 C ATOM 21 CD PRO A 2 -0.717 8.397 -3.227 1.00 1.00 C ATOM 0 HA PRO A 2 -3.574 6.976 -3.886 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -1.889 7.175 -6.086 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -2.612 8.607 -5.379 1.00 1.00 H new ATOM 0 HG2 PRO A 2 0.153 7.484 -4.969 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -0.333 9.151 -5.204 1.00 1.00 H new ATOM 0 HD2 PRO A 2 0.225 8.168 -2.728 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -0.977 9.422 -2.963 1.00 1.00 H new ATOM 29 N CYS A 3 -0.931 5.066 -4.102 1.00 1.00 N ATOM 30 CA CYS A 3 -0.516 3.683 -4.298 1.00 1.00 C ATOM 31 C CYS A 3 -1.257 2.748 -3.348 1.00 1.00 C ATOM 32 O CYS A 3 -1.815 1.730 -3.765 1.00 1.00 O ATOM 33 CB CYS A 3 0.984 3.558 -4.090 1.00 1.00 C ATOM 34 SG CYS A 3 1.713 2.028 -4.761 1.00 1.00 S ATOM 0 H CYS A 3 -0.174 5.702 -3.852 1.00 1.00 H new ATOM 0 HA CYS A 3 -0.763 3.393 -5.319 1.00 1.00 H new ATOM 0 HB2 CYS A 3 1.475 4.414 -4.553 1.00 1.00 H new ATOM 0 HB3 CYS A 3 1.196 3.609 -3.022 1.00 1.00 H new ATOM 39 N TYR A 4 -1.261 3.103 -2.067 1.00 1.00 N ATOM 40 CA TYR A 4 -1.932 2.302 -1.052 1.00 1.00 C ATOM 41 C TYR A 4 -3.386 2.036 -1.424 1.00 1.00 C ATOM 42 O TYR A 4 -3.757 0.905 -1.734 1.00 1.00 O ATOM 43 CB TYR A 4 -1.854 2.988 0.301 1.00 1.00 C ATOM 44 CG TYR A 4 -2.120 2.059 1.462 1.00 1.00 C ATOM 45 CD1 TYR A 4 -1.520 0.807 1.521 1.00 1.00 C ATOM 46 CD2 TYR A 4 -2.970 2.429 2.495 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.761 -0.050 2.577 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.215 1.578 3.555 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.608 0.340 3.590 1.00 1.00 C ATOM 50 OH TYR A 4 -2.850 -0.510 4.645 1.00 1.00 O ATOM 0 H TYR A 4 -0.806 3.942 -1.708 1.00 1.00 H new ATOM 0 HA TYR A 4 -1.419 1.342 -0.994 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -0.865 3.431 0.419 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -2.574 3.806 0.327 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -0.854 0.499 0.728 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -3.447 3.397 2.470 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -1.288 -1.020 2.608 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -3.878 1.880 4.352 1.00 1.00 H new ATOM 0 HH TYR A 4 -3.469 -0.083 5.274 1.00 1.00 H new ATOM 60 N GLU A 5 -4.206 3.084 -1.398 1.00 1.00 N ATOM 61 CA GLU A 5 -5.623 2.957 -1.735 1.00 1.00 C ATOM 62 C GLU A 5 -5.811 2.179 -3.035 1.00 1.00 C ATOM 63 O GLU A 5 -6.647 1.278 -3.112 1.00 1.00 O ATOM 64 CB GLU A 5 -6.274 4.338 -1.852 1.00 1.00 C ATOM 65 CG GLU A 5 -5.398 5.373 -2.541 1.00 1.00 C ATOM 66 CD GLU A 5 -6.056 5.972 -3.769 1.00 1.00 C ATOM 67 OE1 GLU A 5 -7.252 6.322 -3.691 1.00 1.00 O ATOM 68 OE2 GLU A 5 -5.375 6.089 -4.810 1.00 1.00 O ATOM 0 H GLU A 5 -3.915 4.029 -1.148 1.00 1.00 H new ATOM 0 HA GLU A 5 -6.108 2.404 -0.931 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -7.210 4.243 -2.403 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -6.527 4.696 -0.854 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -5.161 6.170 -1.836 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -4.454 4.910 -2.829 1.00 1.00 H new ATOM 75 N VAL A 6 -5.021 2.518 -4.053 1.00 1.00 N ATOM 76 CA VAL A 6 -5.104 1.832 -5.337 1.00 1.00 C ATOM 77 C VAL A 6 -4.983 0.327 -5.131 1.00 1.00 C ATOM 78 O VAL A 6 -5.723 -0.453 -5.728 1.00 1.00 O ATOM 79 CB VAL A 6 -4.009 2.322 -6.309 1.00 1.00 C ATOM 80 CG1 VAL A 6 -3.866 1.382 -7.499 1.00 1.00 C ATOM 81 CG2 VAL A 6 -4.315 3.736 -6.780 1.00 1.00 C ATOM 0 H VAL A 6 -4.321 3.259 -4.012 1.00 1.00 H new ATOM 0 HA VAL A 6 -6.073 2.061 -5.780 1.00 1.00 H new ATOM 0 HB VAL A 6 -3.060 2.328 -5.773 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -3.087 1.754 -8.165 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -3.596 0.387 -7.146 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -4.812 1.332 -8.039 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -3.535 4.068 -7.465 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -5.277 3.749 -7.293 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -4.353 4.406 -5.921 1.00 1.00 H new ATOM 91 N CYS A 7 -4.063 -0.068 -4.262 1.00 1.00 N ATOM 92 CA CYS A 7 -3.869 -1.476 -3.953 1.00 1.00 C ATOM 93 C CYS A 7 -5.062 -1.993 -3.162 1.00 1.00 C ATOM 94 O CYS A 7 -5.714 -2.962 -3.549 1.00 1.00 O ATOM 95 CB CYS A 7 -2.590 -1.669 -3.140 1.00 1.00 C ATOM 96 SG CYS A 7 -1.919 -3.361 -3.197 1.00 1.00 S ATOM 0 H CYS A 7 -3.441 0.566 -3.760 1.00 1.00 H new ATOM 0 HA CYS A 7 -3.780 -2.034 -4.885 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -1.832 -0.977 -3.506 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -2.789 -1.404 -2.102 1.00 1.00 H new ATOM 101 N LEU A 8 -5.346 -1.315 -2.056 1.00 1.00 N ATOM 102 CA LEU A 8 -6.457 -1.660 -1.188 1.00 1.00 C ATOM 103 C LEU A 8 -7.726 -1.924 -1.988 1.00 1.00 C ATOM 104 O LEU A 8 -8.584 -2.700 -1.568 1.00 1.00 O ATOM 105 CB LEU A 8 -6.690 -0.519 -0.205 1.00 1.00 C ATOM 106 CG LEU A 8 -5.503 -0.190 0.698 1.00 1.00 C ATOM 107 CD1 LEU A 8 -5.858 0.933 1.662 1.00 1.00 C ATOM 108 CD2 LEU A 8 -5.052 -1.430 1.456 1.00 1.00 C ATOM 0 H LEU A 8 -4.808 -0.509 -1.738 1.00 1.00 H new ATOM 0 HA LEU A 8 -6.209 -2.575 -0.650 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -6.958 0.376 -0.767 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.546 -0.769 0.422 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.677 0.148 0.073 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.000 1.153 2.297 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.130 1.825 1.097 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -6.700 0.627 2.283 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.205 -1.178 2.095 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -5.873 -1.799 2.071 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -4.754 -2.202 0.746 1.00 1.00 H new ATOM 120 N GLN A 9 -7.840 -1.267 -3.139 1.00 1.00 N ATOM 121 CA GLN A 9 -9.011 -1.424 -4.002 1.00 1.00 C ATOM 122 C GLN A 9 -9.448 -2.886 -4.097 1.00 1.00 C ATOM 123 O GLN A 9 -10.605 -3.212 -3.829 1.00 1.00 O ATOM 124 CB GLN A 9 -8.719 -0.880 -5.401 1.00 1.00 C ATOM 125 CG GLN A 9 -8.724 0.637 -5.477 1.00 1.00 C ATOM 126 CD GLN A 9 -9.364 1.155 -6.750 1.00 1.00 C ATOM 127 OE1 GLN A 9 -10.297 1.956 -6.708 1.00 1.00 O ATOM 128 NE2 GLN A 9 -8.864 0.696 -7.891 1.00 1.00 N ATOM 0 H GLN A 9 -7.137 -0.621 -3.497 1.00 1.00 H new ATOM 0 HA GLN A 9 -9.826 -0.854 -3.555 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -7.747 -1.249 -5.730 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -9.461 -1.273 -6.097 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -9.259 1.038 -4.616 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -7.699 1.004 -5.415 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -8.090 0.032 -7.878 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -9.254 1.007 -8.781 1.00 1.00 H new ATOM 137 N GLN A 10 -8.522 -3.763 -4.479 1.00 1.00 N ATOM 138 CA GLN A 10 -8.830 -5.185 -4.606 1.00 1.00 C ATOM 139 C GLN A 10 -7.580 -6.052 -4.441 1.00 1.00 C ATOM 140 O GLN A 10 -7.328 -6.947 -5.248 1.00 1.00 O ATOM 141 CB GLN A 10 -9.478 -5.466 -5.965 1.00 1.00 C ATOM 142 CG GLN A 10 -10.575 -4.481 -6.335 1.00 1.00 C ATOM 143 CD GLN A 10 -11.292 -4.860 -7.617 1.00 1.00 C ATOM 144 OE1 GLN A 10 -10.701 -4.853 -8.697 1.00 1.00 O ATOM 145 NE2 GLN A 10 -12.572 -5.193 -7.503 1.00 1.00 N ATOM 0 H GLN A 10 -7.558 -3.516 -4.705 1.00 1.00 H new ATOM 0 HA GLN A 10 -9.527 -5.443 -3.808 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -8.708 -5.445 -6.736 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -9.894 -6.473 -5.958 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -11.298 -4.426 -5.521 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -10.143 -3.486 -6.445 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -13.021 -5.185 -6.587 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -13.106 -5.457 -8.331 1.00 1.00 H new ATOM 154 N HIS A 11 -6.803 -5.792 -3.393 1.00 1.00 N ATOM 155 CA HIS A 11 -5.592 -6.564 -3.138 1.00 1.00 C ATOM 156 C HIS A 11 -5.560 -7.072 -1.699 1.00 1.00 C ATOM 157 O HIS A 11 -5.882 -8.230 -1.433 1.00 1.00 O ATOM 158 CB HIS A 11 -4.349 -5.720 -3.420 1.00 1.00 C ATOM 159 CG HIS A 11 -3.885 -5.790 -4.842 1.00 1.00 C ATOM 160 ND1 HIS A 11 -3.181 -6.860 -5.353 1.00 1.00 N ATOM 161 CD2 HIS A 11 -4.027 -4.913 -5.865 1.00 1.00 C ATOM 162 CE1 HIS A 11 -2.910 -6.639 -6.627 1.00 1.00 C ATOM 163 NE2 HIS A 11 -3.413 -5.465 -6.961 1.00 1.00 N ATOM 0 H HIS A 11 -6.989 -5.057 -2.711 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.596 -7.424 -3.808 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -4.561 -4.681 -3.167 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -3.541 -6.049 -2.767 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -4.530 -3.958 -5.825 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -2.369 -7.305 -7.283 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -3.355 -5.037 -7.885 1.00 1.00 H new ATOM 172 N GLY A 12 -5.170 -6.200 -0.774 1.00 1.00 N ATOM 173 CA GLY A 12 -5.103 -6.582 0.624 1.00 1.00 C ATOM 174 C GLY A 12 -4.653 -5.440 1.515 1.00 1.00 C ATOM 175 O GLY A 12 -4.549 -4.299 1.066 1.00 1.00 O ATOM 0 H GLY A 12 -4.899 -5.236 -0.968 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -6.083 -6.929 0.950 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -4.415 -7.420 0.736 1.00 1.00 H new ATOM 179 N ASN A 13 -4.388 -5.747 2.781 1.00 1.00 N ATOM 180 CA ASN A 13 -3.950 -4.740 3.736 1.00 1.00 C ATOM 181 C ASN A 13 -2.467 -4.433 3.565 1.00 1.00 C ATOM 182 O ASN A 13 -1.858 -4.795 2.558 1.00 1.00 O ATOM 183 CB ASN A 13 -4.216 -5.207 5.171 1.00 1.00 C ATOM 184 CG ASN A 13 -5.408 -6.141 5.281 1.00 1.00 C ATOM 185 OD1 ASN A 13 -6.549 -5.697 5.406 1.00 1.00 O ATOM 186 ND2 ASN A 13 -5.146 -7.442 5.237 1.00 1.00 N ATOM 0 H ASN A 13 -4.470 -6.687 3.168 1.00 1.00 H new ATOM 0 HA ASN A 13 -4.520 -3.831 3.544 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -3.329 -5.713 5.553 1.00 1.00 H new ATOM 0 HB3 ASN A 13 -4.384 -4.336 5.805 1.00 1.00 H new ATOM 0 HD21 ASN A 13 -5.906 -8.118 5.308 1.00 1.00 H new ATOM 0 HD22 ASN A 13 -4.184 -7.765 5.132 1.00 1.00 H new ATOM 193 N VAL A 14 -1.895 -3.765 4.563 1.00 1.00 N ATOM 194 CA VAL A 14 -0.483 -3.398 4.553 1.00 1.00 C ATOM 195 C VAL A 14 0.399 -4.549 4.042 1.00 1.00 C ATOM 196 O VAL A 14 0.605 -4.684 2.837 1.00 1.00 O ATOM 197 CB VAL A 14 -0.038 -2.962 5.970 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.477 -2.829 6.066 1.00 1.00 C ATOM 199 CG2 VAL A 14 -0.718 -1.658 6.358 1.00 1.00 C ATOM 0 H VAL A 14 -2.396 -3.464 5.399 1.00 1.00 H new ATOM 0 HA VAL A 14 -0.359 -2.561 3.866 1.00 1.00 H new ATOM 0 HB VAL A 14 -0.342 -3.740 6.671 1.00 1.00 H new ATOM 0 HG11 VAL A 14 1.752 -2.521 7.075 1.00 1.00 H new ATOM 0 HG12 VAL A 14 1.942 -3.789 5.840 1.00 1.00 H new ATOM 0 HG13 VAL A 14 1.823 -2.081 5.352 1.00 1.00 H new ATOM 0 HG21 VAL A 14 -0.396 -1.363 7.357 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.447 -0.880 5.645 1.00 1.00 H new ATOM 0 HG23 VAL A 14 -1.799 -1.795 6.351 1.00 1.00 H new ATOM 209 N LYS A 15 0.908 -5.368 4.969 1.00 1.00 N ATOM 210 CA LYS A 15 1.769 -6.517 4.652 1.00 1.00 C ATOM 211 C LYS A 15 2.221 -6.562 3.184 1.00 1.00 C ATOM 212 O LYS A 15 3.300 -6.073 2.844 1.00 1.00 O ATOM 213 CB LYS A 15 1.056 -7.816 5.021 1.00 1.00 C ATOM 214 CG LYS A 15 0.765 -7.951 6.506 1.00 1.00 C ATOM 215 CD LYS A 15 -0.220 -9.076 6.781 1.00 1.00 C ATOM 216 CE LYS A 15 -1.631 -8.696 6.360 1.00 1.00 C ATOM 217 NZ LYS A 15 -2.334 -9.826 5.691 1.00 1.00 N ATOM 0 H LYS A 15 0.734 -5.253 5.967 1.00 1.00 H new ATOM 0 HA LYS A 15 2.675 -6.399 5.247 1.00 1.00 H new ATOM 0 HB2 LYS A 15 0.118 -7.875 4.469 1.00 1.00 H new ATOM 0 HB3 LYS A 15 1.668 -8.660 4.701 1.00 1.00 H new ATOM 0 HG2 LYS A 15 1.694 -8.140 7.044 1.00 1.00 H new ATOM 0 HG3 LYS A 15 0.362 -7.012 6.886 1.00 1.00 H new ATOM 0 HD2 LYS A 15 0.092 -9.973 6.246 1.00 1.00 H new ATOM 0 HD3 LYS A 15 -0.209 -9.319 7.843 1.00 1.00 H new ATOM 0 HE2 LYS A 15 -2.199 -8.382 7.236 1.00 1.00 H new ATOM 0 HE3 LYS A 15 -1.591 -7.842 5.684 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 -3.292 -9.527 5.419 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 -1.806 -10.109 4.841 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 -2.396 -10.632 6.345 1.00 1.00 H new ATOM 231 N GLU A 16 1.404 -7.171 2.325 1.00 1.00 N ATOM 232 CA GLU A 16 1.735 -7.302 0.907 1.00 1.00 C ATOM 233 C GLU A 16 1.700 -5.959 0.182 1.00 1.00 C ATOM 234 O GLU A 16 2.732 -5.467 -0.277 1.00 1.00 O ATOM 235 CB GLU A 16 0.771 -8.281 0.232 1.00 1.00 C ATOM 236 CG GLU A 16 1.318 -9.695 0.123 1.00 1.00 C ATOM 237 CD GLU A 16 1.024 -10.332 -1.220 1.00 1.00 C ATOM 238 OE1 GLU A 16 1.292 -9.686 -2.255 1.00 1.00 O ATOM 239 OE2 GLU A 16 0.525 -11.477 -1.238 1.00 1.00 O ATOM 0 H GLU A 16 0.508 -7.582 2.587 1.00 1.00 H new ATOM 0 HA GLU A 16 2.754 -7.684 0.844 1.00 1.00 H new ATOM 0 HB2 GLU A 16 -0.163 -8.304 0.794 1.00 1.00 H new ATOM 0 HB3 GLU A 16 0.534 -7.914 -0.767 1.00 1.00 H new ATOM 0 HG2 GLU A 16 2.396 -9.677 0.284 1.00 1.00 H new ATOM 0 HG3 GLU A 16 0.888 -10.309 0.914 1.00 1.00 H new ATOM 246 N CYS A 17 0.507 -5.379 0.065 1.00 1.00 N ATOM 247 CA CYS A 17 0.331 -4.100 -0.623 1.00 1.00 C ATOM 248 C CYS A 17 1.428 -3.105 -0.255 1.00 1.00 C ATOM 249 O CYS A 17 1.806 -2.259 -1.064 1.00 1.00 O ATOM 250 CB CYS A 17 -1.040 -3.507 -0.299 1.00 1.00 C ATOM 251 SG CYS A 17 -2.381 -4.118 -1.371 1.00 1.00 S ATOM 0 H CYS A 17 -0.355 -5.776 0.439 1.00 1.00 H new ATOM 0 HA CYS A 17 0.398 -4.292 -1.694 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -1.286 -3.732 0.739 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.985 -2.422 -0.385 1.00 1.00 H new ATOM 256 N GLU A 18 1.938 -3.214 0.965 1.00 1.00 N ATOM 257 CA GLU A 18 2.995 -2.325 1.429 1.00 1.00 C ATOM 258 C GLU A 18 4.294 -2.591 0.678 1.00 1.00 C ATOM 259 O GLU A 18 4.833 -1.705 0.016 1.00 1.00 O ATOM 260 CB GLU A 18 3.214 -2.500 2.932 1.00 1.00 C ATOM 261 CG GLU A 18 3.252 -1.186 3.697 1.00 1.00 C ATOM 262 CD GLU A 18 4.497 -1.042 4.551 1.00 1.00 C ATOM 263 OE1 GLU A 18 4.526 -1.618 5.659 1.00 1.00 O ATOM 264 OE2 GLU A 18 5.442 -0.354 4.111 1.00 1.00 O ATOM 0 H GLU A 18 1.638 -3.908 1.650 1.00 1.00 H new ATOM 0 HA GLU A 18 2.686 -1.298 1.233 1.00 1.00 H new ATOM 0 HB2 GLU A 18 2.417 -3.124 3.337 1.00 1.00 H new ATOM 0 HB3 GLU A 18 4.151 -3.033 3.095 1.00 1.00 H new ATOM 0 HG2 GLU A 18 3.203 -0.357 2.990 1.00 1.00 H new ATOM 0 HG3 GLU A 18 2.370 -1.115 4.333 1.00 1.00 H new ATOM 271 N GLU A 19 4.790 -3.820 0.782 1.00 1.00 N ATOM 272 CA GLU A 19 6.025 -4.203 0.108 1.00 1.00 C ATOM 273 C GLU A 19 5.872 -4.118 -1.409 1.00 1.00 C ATOM 274 O GLU A 19 6.862 -4.069 -2.139 1.00 1.00 O ATOM 275 CB GLU A 19 6.436 -5.619 0.512 1.00 1.00 C ATOM 276 CG GLU A 19 7.844 -5.991 0.078 1.00 1.00 C ATOM 277 CD GLU A 19 7.975 -7.457 -0.285 1.00 1.00 C ATOM 278 OE1 GLU A 19 7.906 -8.303 0.630 1.00 1.00 O ATOM 279 OE2 GLU A 19 8.146 -7.758 -1.485 1.00 1.00 O ATOM 0 H GLU A 19 4.356 -4.566 1.326 1.00 1.00 H new ATOM 0 HA GLU A 19 6.804 -3.505 0.415 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.361 -5.715 1.595 1.00 1.00 H new ATOM 0 HB3 GLU A 19 5.732 -6.330 0.080 1.00 1.00 H new ATOM 0 HG2 GLU A 19 8.129 -5.382 -0.780 1.00 1.00 H new ATOM 0 HG3 GLU A 19 8.542 -5.756 0.882 1.00 1.00 H new ATOM 286 N ALA A 20 4.628 -4.100 -1.880 1.00 1.00 N ATOM 287 CA ALA A 20 4.354 -4.019 -3.309 1.00 1.00 C ATOM 288 C ALA A 20 4.323 -2.568 -3.778 1.00 1.00 C ATOM 289 O ALA A 20 4.615 -2.273 -4.937 1.00 1.00 O ATOM 290 CB ALA A 20 3.039 -4.710 -3.634 1.00 1.00 C ATOM 0 H ALA A 20 3.795 -4.140 -1.292 1.00 1.00 H new ATOM 0 HA ALA A 20 5.159 -4.528 -3.839 1.00 1.00 H new ATOM 0 HB1 ALA A 20 2.847 -4.642 -4.705 1.00 1.00 H new ATOM 0 HB2 ALA A 20 3.097 -5.759 -3.342 1.00 1.00 H new ATOM 0 HB3 ALA A 20 2.229 -4.226 -3.089 1.00 1.00 H new ATOM 296 N CYS A 21 3.966 -1.664 -2.870 1.00 1.00 N ATOM 297 CA CYS A 21 3.894 -0.248 -3.184 1.00 1.00 C ATOM 298 C CYS A 21 5.204 0.453 -2.832 1.00 1.00 C ATOM 299 O CYS A 21 5.638 1.367 -3.533 1.00 1.00 O ATOM 300 CB CYS A 21 2.737 0.389 -2.416 1.00 1.00 C ATOM 301 SG CYS A 21 1.216 0.612 -3.395 1.00 1.00 S ATOM 0 H CYS A 21 3.722 -1.893 -1.907 1.00 1.00 H new ATOM 0 HA CYS A 21 3.725 -0.136 -4.255 1.00 1.00 H new ATOM 0 HB2 CYS A 21 2.509 -0.230 -1.548 1.00 1.00 H new ATOM 0 HB3 CYS A 21 3.058 1.360 -2.039 1.00 1.00 H new ATOM 306 N LYS A 22 5.831 0.010 -1.741 1.00 1.00 N ATOM 307 CA LYS A 22 7.094 0.578 -1.281 1.00 1.00 C ATOM 308 C LYS A 22 7.106 2.097 -1.393 1.00 1.00 C ATOM 309 O LYS A 22 8.019 2.685 -1.972 1.00 1.00 O ATOM 310 CB LYS A 22 8.251 -0.028 -2.064 1.00 1.00 C ATOM 311 CG LYS A 22 8.550 -1.454 -1.647 1.00 1.00 C ATOM 312 CD LYS A 22 9.028 -1.516 -0.206 1.00 1.00 C ATOM 313 CE LYS A 22 9.531 -2.903 0.158 1.00 1.00 C ATOM 314 NZ LYS A 22 9.777 -3.039 1.620 1.00 1.00 N ATOM 0 H LYS A 22 5.478 -0.748 -1.156 1.00 1.00 H new ATOM 0 HA LYS A 22 7.208 0.332 -0.225 1.00 1.00 H new ATOM 0 HB2 LYS A 22 8.016 -0.006 -3.128 1.00 1.00 H new ATOM 0 HB3 LYS A 22 9.142 0.583 -1.921 1.00 1.00 H new ATOM 0 HG2 LYS A 22 7.655 -2.065 -1.763 1.00 1.00 H new ATOM 0 HG3 LYS A 22 9.311 -1.876 -2.304 1.00 1.00 H new ATOM 0 HD2 LYS A 22 9.825 -0.788 -0.055 1.00 1.00 H new ATOM 0 HD3 LYS A 22 8.212 -1.238 0.461 1.00 1.00 H new ATOM 0 HE2 LYS A 22 8.801 -3.648 -0.158 1.00 1.00 H new ATOM 0 HE3 LYS A 22 10.453 -3.109 -0.386 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 10.119 -3.999 1.827 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 10.492 -2.345 1.918 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 8.892 -2.868 2.138 1.00 1.00 H new ATOM 328 N HIS A 23 6.084 2.720 -0.825 1.00 1.00 N ATOM 329 CA HIS A 23 5.955 4.168 -0.841 1.00 1.00 C ATOM 330 C HIS A 23 6.862 4.805 0.213 1.00 1.00 C ATOM 331 O HIS A 23 6.620 4.662 1.411 1.00 1.00 O ATOM 332 CB HIS A 23 4.503 4.552 -0.571 1.00 1.00 C ATOM 333 CG HIS A 23 3.925 3.876 0.634 1.00 1.00 C ATOM 334 ND1 HIS A 23 3.306 2.644 0.584 1.00 1.00 N ATOM 335 CD2 HIS A 23 3.875 4.267 1.930 1.00 1.00 C ATOM 336 CE1 HIS A 23 2.901 2.307 1.796 1.00 1.00 C ATOM 337 NE2 HIS A 23 3.235 3.274 2.630 1.00 1.00 N ATOM 0 H HIS A 23 5.325 2.238 -0.343 1.00 1.00 H new ATOM 0 HA HIS A 23 6.257 4.535 -1.822 1.00 1.00 H new ATOM 0 HB2 HIS A 23 4.439 5.632 -0.439 1.00 1.00 H new ATOM 0 HB3 HIS A 23 3.900 4.301 -1.444 1.00 1.00 H new ATOM 0 HD2 HIS A 23 4.266 5.188 2.337 1.00 1.00 H new ATOM 0 HE1 HIS A 23 2.385 1.396 2.059 1.00 1.00 H new ATOM 0 HE2 HIS A 23 3.048 3.282 3.633 1.00 1.00 H new ATOM 346 N PRO A 24 7.923 5.517 -0.212 1.00 1.00 N ATOM 347 CA PRO A 24 8.851 6.163 0.712 1.00 1.00 C ATOM 348 C PRO A 24 8.354 7.521 1.179 1.00 1.00 C ATOM 349 O PRO A 24 9.038 8.535 1.036 1.00 1.00 O ATOM 350 CB PRO A 24 10.115 6.307 -0.128 1.00 1.00 C ATOM 351 CG PRO A 24 9.617 6.493 -1.523 1.00 1.00 C ATOM 352 CD PRO A 24 8.306 5.748 -1.619 1.00 1.00 C ATOM 0 HA PRO A 24 8.991 5.592 1.630 1.00 1.00 H new ATOM 0 HB2 PRO A 24 10.713 7.159 0.197 1.00 1.00 H new ATOM 0 HB3 PRO A 24 10.748 5.424 -0.047 1.00 1.00 H new ATOM 0 HG2 PRO A 24 9.478 7.551 -1.747 1.00 1.00 H new ATOM 0 HG3 PRO A 24 10.336 6.106 -2.245 1.00 1.00 H new ATOM 0 HD2 PRO A 24 7.553 6.332 -2.147 1.00 1.00 H new ATOM 0 HD3 PRO A 24 8.419 4.809 -2.161 1.00 1.00 H new ATOM 360 N VAL A 25 7.160 7.525 1.750 1.00 1.00 N ATOM 361 CA VAL A 25 6.558 8.739 2.259 1.00 1.00 C ATOM 362 C VAL A 25 6.711 8.801 3.777 1.00 1.00 C ATOM 363 O VAL A 25 7.501 8.054 4.353 1.00 1.00 O ATOM 364 CB VAL A 25 5.065 8.833 1.855 1.00 1.00 C ATOM 365 CG1 VAL A 25 4.163 8.149 2.875 1.00 1.00 C ATOM 366 CG2 VAL A 25 4.653 10.285 1.651 1.00 1.00 C ATOM 0 H VAL A 25 6.587 6.690 1.872 1.00 1.00 H new ATOM 0 HA VAL A 25 7.075 9.591 1.818 1.00 1.00 H new ATOM 0 HB VAL A 25 4.945 8.306 0.909 1.00 1.00 H new ATOM 0 HG11 VAL A 25 3.124 8.236 2.558 1.00 1.00 H new ATOM 0 HG12 VAL A 25 4.433 7.096 2.951 1.00 1.00 H new ATOM 0 HG13 VAL A 25 4.286 8.626 3.847 1.00 1.00 H new ATOM 0 HG21 VAL A 25 3.601 10.328 1.368 1.00 1.00 H new ATOM 0 HG22 VAL A 25 4.803 10.839 2.578 1.00 1.00 H new ATOM 0 HG23 VAL A 25 5.260 10.728 0.861 1.00 1.00 H new ATOM 376 N GLU A 26 5.957 9.678 4.424 1.00 1.00 N ATOM 377 CA GLU A 26 6.025 9.805 5.874 1.00 1.00 C ATOM 378 C GLU A 26 5.359 8.608 6.551 1.00 1.00 C ATOM 379 O GLU A 26 4.421 8.768 7.334 1.00 1.00 O ATOM 380 CB GLU A 26 5.355 11.106 6.323 1.00 1.00 C ATOM 381 CG GLU A 26 6.072 11.796 7.472 1.00 1.00 C ATOM 382 CD GLU A 26 5.115 12.478 8.430 1.00 1.00 C ATOM 383 OE1 GLU A 26 4.428 13.431 8.006 1.00 1.00 O ATOM 384 OE2 GLU A 26 5.053 12.060 9.606 1.00 1.00 O ATOM 0 H GLU A 26 5.295 10.309 3.972 1.00 1.00 H new ATOM 0 HA GLU A 26 7.074 9.829 6.169 1.00 1.00 H new ATOM 0 HB2 GLU A 26 5.304 11.789 5.475 1.00 1.00 H new ATOM 0 HB3 GLU A 26 4.329 10.892 6.623 1.00 1.00 H new ATOM 0 HG2 GLU A 26 6.666 11.063 8.018 1.00 1.00 H new ATOM 0 HG3 GLU A 26 6.767 12.534 7.071 1.00 1.00 H new ATOM 391 N TYR A 27 5.845 7.406 6.244 1.00 1.00 N ATOM 392 CA TYR A 27 5.290 6.188 6.823 1.00 1.00 C ATOM 393 C TYR A 27 6.374 5.371 7.520 1.00 1.00 C ATOM 394 O TYR A 27 6.130 4.914 8.656 1.00 1.00 O ATOM 395 CB TYR A 27 4.619 5.345 5.736 1.00 1.00 C ATOM 396 CG TYR A 27 3.358 4.649 6.199 1.00 1.00 C ATOM 397 CD1 TYR A 27 2.200 5.370 6.458 1.00 1.00 C ATOM 398 CD2 TYR A 27 3.328 3.271 6.375 1.00 1.00 C ATOM 399 CE1 TYR A 27 1.046 4.738 6.881 1.00 1.00 C ATOM 400 CE2 TYR A 27 2.178 2.632 6.797 1.00 1.00 C ATOM 401 CZ TYR A 27 1.040 3.369 7.049 1.00 1.00 C ATOM 402 OH TYR A 27 -0.107 2.736 7.469 1.00 1.00 O ATOM 403 OXT TYR A 27 7.456 5.194 6.923 1.00 1.00 O ATOM 0 H TYR A 27 6.620 7.252 5.599 1.00 1.00 H new ATOM 0 HA TYR A 27 4.545 6.475 7.565 1.00 1.00 H new ATOM 0 HB2 TYR A 27 4.379 5.986 4.888 1.00 1.00 H new ATOM 0 HB3 TYR A 27 5.327 4.597 5.380 1.00 1.00 H new ATOM 0 HD1 TYR A 27 2.201 6.442 6.327 1.00 1.00 H new ATOM 0 HD2 TYR A 27 4.217 2.690 6.179 1.00 1.00 H new ATOM 0 HE1 TYR A 27 0.154 5.313 7.079 1.00 1.00 H new ATOM 0 HE2 TYR A 27 2.170 1.560 6.929 1.00 1.00 H new ATOM 0 HH TYR A 27 0.057 1.772 7.536 1.00 1.00 H new TER 413 TYR A 27