USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 129 hydrogens (12 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 NoAdj-H: A 4 CGU HN2 : A 4 CGU N : A 3 ASP C :(H bumps) USER MOD NoAdj-H: A 4 CGU H : A 4 CGU N : A 3 ASP C :(H bumps) USER MOD NoAdj-H: A 16 HYP H : A 16 HYP N : A 15 ASN C :(H bumps) USER MOD Single : A 1 ILE N :NH3+ 148:sc= -2.7! (180deg=-4.03!) USER MOD Single : A 4 CGUOE12 : rot 178:sc= 0.838 USER MOD Single : A 4 CGUOE22 : rot 178:sc= 0 USER MOD Single : A 7 SER OG : rot 77:sc= 1.14 USER MOD Single : A 8 ASN : amide:sc= 0.343 K(o=0.34,f=-8.2!) USER MOD Single : A 14 ASN : amide:sc=-0.00158 X(o=-0.0016,f=-0.11) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 16 HYP OD1 : rot 79:sc= 0.646 USER MOD Single : A 17 HIS : no HD1:sc= -0.322 X(o=-0.32,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -9.411 -0.511 -6.561 1.00 0.00 N ATOM 2 CA ILE A 1 -9.598 -0.975 -5.192 1.00 0.00 C ATOM 3 C ILE A 1 -10.296 0.093 -4.356 1.00 0.00 C ATOM 4 O ILE A 1 -10.146 1.290 -4.609 1.00 0.00 O ATOM 5 CB ILE A 1 -8.263 -1.378 -4.506 1.00 0.00 C ATOM 6 CG1 ILE A 1 -7.327 -0.169 -4.308 1.00 0.00 C ATOM 7 CG2 ILE A 1 -7.567 -2.470 -5.308 1.00 0.00 C ATOM 8 CD1 ILE A 1 -6.669 0.344 -5.575 1.00 0.00 C ATOM 0 H1 ILE A 1 -8.539 -0.922 -6.951 1.00 0.00 H new ATOM 0 H2 ILE A 1 -10.222 -0.806 -7.141 1.00 0.00 H new ATOM 0 H3 ILE A 1 -9.339 0.526 -6.569 1.00 0.00 H new ATOM 0 HA ILE A 1 -10.221 -1.868 -5.251 1.00 0.00 H new ATOM 0 HB ILE A 1 -8.505 -1.763 -3.515 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -7.897 0.643 -3.858 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -6.548 -0.444 -3.597 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -6.633 -2.743 -4.817 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -8.214 -3.345 -5.369 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -7.355 -2.104 -6.313 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -6.030 1.194 -5.335 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -6.066 -0.449 -6.019 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -7.437 0.656 -6.283 1.00 0.00 H new ATOM 20 N ARG A 2 -11.067 -0.344 -3.374 1.00 0.00 N ATOM 21 CA ARG A 2 -11.784 0.568 -2.507 1.00 0.00 C ATOM 22 C ARG A 2 -11.033 0.731 -1.192 1.00 0.00 C ATOM 23 O ARG A 2 -11.070 1.789 -0.563 1.00 0.00 O ATOM 24 CB ARG A 2 -13.213 0.076 -2.262 1.00 0.00 C ATOM 25 CG ARG A 2 -14.063 1.036 -1.439 1.00 0.00 C ATOM 26 CD ARG A 2 -14.065 2.441 -2.034 1.00 0.00 C ATOM 27 NE ARG A 2 -14.567 2.470 -3.413 1.00 0.00 N ATOM 28 CZ ARG A 2 -15.847 2.293 -3.757 1.00 0.00 C ATOM 29 NH1 ARG A 2 -16.777 2.117 -2.821 1.00 0.00 N ATOM 30 NH2 ARG A 2 -16.197 2.307 -5.040 1.00 0.00 N ATOM 0 H ARG A 2 -11.211 -1.331 -3.159 1.00 0.00 H new ATOM 0 HA ARG A 2 -11.847 1.540 -2.996 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -13.699 -0.092 -3.223 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -13.173 -0.887 -1.753 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -15.085 0.662 -1.385 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -13.684 1.074 -0.418 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -14.680 3.093 -1.414 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -13.052 2.842 -2.012 1.00 0.00 H new ATOM 0 HE ARG A 2 -13.893 2.637 -4.160 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -16.515 2.117 -1.835 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -17.752 1.982 -3.090 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -15.489 2.453 -5.760 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -17.173 2.172 -5.304 1.00 0.00 H new ATOM 44 N ASP A 3 -10.351 -0.330 -0.799 1.00 0.00 N ATOM 45 CA ASP A 3 -9.565 -0.351 0.418 1.00 0.00 C ATOM 46 C ASP A 3 -8.218 0.320 0.186 1.00 0.00 C ATOM 47 O ASP A 3 -7.741 0.389 -0.950 1.00 0.00 O ATOM 48 CB ASP A 3 -9.370 -1.795 0.888 1.00 0.00 C ATOM 49 CG ASP A 3 -8.840 -2.703 -0.209 1.00 0.00 C ATOM 50 OD1 ASP A 3 -9.523 -2.836 -1.254 1.00 0.00 O ATOM 51 OD2 ASP A 3 -7.754 -3.286 -0.025 1.00 0.00 O ATOM 0 H ASP A 3 -10.328 -1.206 -1.320 1.00 0.00 H new ATOM 0 HA ASP A 3 -10.096 0.201 1.193 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -8.678 -1.808 1.730 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -10.321 -2.186 1.250 1.00 0.00 H new HETATM 56 N CGU A 4 -7.618 0.826 1.259 1.00 0.00 N HETATM 57 CA CGU A 4 -6.331 1.501 1.166 1.00 0.00 C HETATM 58 C CGU A 4 -5.249 0.548 0.674 1.00 0.00 C HETATM 59 O CGU A 4 -5.141 -0.588 1.138 1.00 0.00 O HETATM 60 CB CGU A 4 -5.927 2.086 2.521 1.00 0.00 C HETATM 61 CG CGU A 4 -5.406 3.520 2.460 1.00 0.00 C HETATM 62 CD1 CGU A 4 -4.985 3.883 1.039 1.00 0.00 C HETATM 63 CD2 CGU A 4 -4.403 3.727 3.580 1.00 0.00 C HETATM 64 OE11 CGU A 4 -5.819 4.440 0.297 1.00 0.00 O HETATM 65 OE12 CGU A 4 -3.832 3.586 0.653 1.00 0.00 O HETATM 66 OE21 CGU A 4 -3.606 2.799 3.841 1.00 0.00 O HETATM 67 OE22 CGU A 4 -4.428 4.800 4.216 1.00 0.00 O HETATM 0 HE22 CGU A 4 -3.746 4.779 4.919 1.00 0.00 H new HETATM 0 HE12 CGU A 4 -3.720 3.857 -0.282 1.00 0.00 H new HETATM 0 HG CGU A 4 -6.183 4.257 2.660 1.00 0.00 H new HETATM 0 HB3 CGU A 4 -6.788 2.054 3.188 1.00 0.00 H new HETATM 0 HB2 CGU A 4 -5.158 1.452 2.962 1.00 0.00 H new HETATM 0 HA CGU A 4 -6.435 2.313 0.446 1.00 0.00 H new ATOM 73 N CYS A 5 -4.451 1.029 -0.261 1.00 0.00 N ATOM 74 CA CYS A 5 -3.371 0.253 -0.828 1.00 0.00 C ATOM 75 C CYS A 5 -2.117 0.440 0.031 1.00 0.00 C ATOM 76 O CYS A 5 -1.258 -0.437 0.101 1.00 0.00 O ATOM 77 CB CYS A 5 -3.126 0.720 -2.267 1.00 0.00 C ATOM 78 SG CYS A 5 -2.555 -0.564 -3.443 1.00 0.00 S ATOM 0 H CYS A 5 -4.536 1.969 -0.647 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.626 -0.807 -0.844 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.051 1.150 -2.651 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.387 1.521 -2.247 1.00 0.00 H new ATOM 83 N CYS A 6 -2.026 1.593 0.691 1.00 0.00 N ATOM 84 CA CYS A 6 -0.887 1.907 1.545 1.00 0.00 C ATOM 85 C CYS A 6 -0.771 0.899 2.683 1.00 0.00 C ATOM 86 O CYS A 6 0.247 0.217 2.820 1.00 0.00 O ATOM 87 CB CYS A 6 -1.024 3.325 2.108 1.00 0.00 C ATOM 88 SG CYS A 6 0.520 4.010 2.797 1.00 0.00 S ATOM 0 H CYS A 6 -2.733 2.327 0.649 1.00 0.00 H new ATOM 0 HA CYS A 6 0.020 1.851 0.942 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.379 3.985 1.317 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.786 3.322 2.887 1.00 0.00 H new ATOM 93 N SER A 7 -1.818 0.797 3.490 1.00 0.00 N ATOM 94 CA SER A 7 -1.833 -0.135 4.609 1.00 0.00 C ATOM 95 C SER A 7 -2.314 -1.517 4.160 1.00 0.00 C ATOM 96 O SER A 7 -2.909 -2.265 4.937 1.00 0.00 O ATOM 97 CB SER A 7 -2.735 0.403 5.722 1.00 0.00 C ATOM 98 OG SER A 7 -2.395 1.740 6.051 1.00 0.00 O ATOM 0 H SER A 7 -2.670 1.349 3.390 1.00 0.00 H new ATOM 0 HA SER A 7 -0.817 -0.236 4.989 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.777 0.357 5.405 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.643 -0.227 6.606 1.00 0.00 H new ATOM 0 HG SER A 7 -2.741 2.345 5.362 1.00 0.00 H new ATOM 104 N ASN A 8 -2.046 -1.854 2.906 1.00 0.00 N ATOM 105 CA ASN A 8 -2.446 -3.142 2.363 1.00 0.00 C ATOM 106 C ASN A 8 -1.231 -4.047 2.220 1.00 0.00 C ATOM 107 O ASN A 8 -0.283 -3.714 1.508 1.00 0.00 O ATOM 108 CB ASN A 8 -3.118 -2.959 1.000 1.00 0.00 C ATOM 109 CG ASN A 8 -3.808 -4.217 0.502 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.174 -5.255 0.313 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.108 -4.130 0.273 1.00 0.00 N ATOM 0 H ASN A 8 -1.553 -1.252 2.246 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.158 -3.603 3.048 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.849 -2.153 1.067 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.369 -2.650 0.271 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.620 -4.941 -0.073 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.598 -3.252 0.442 1.00 0.00 H new ATOM 118 N PRO A 9 -1.238 -5.205 2.895 1.00 0.00 N ATOM 119 CA PRO A 9 -0.127 -6.156 2.839 1.00 0.00 C ATOM 120 C PRO A 9 0.137 -6.651 1.419 1.00 0.00 C ATOM 121 O PRO A 9 1.281 -6.690 0.972 1.00 0.00 O ATOM 122 CB PRO A 9 -0.582 -7.311 3.741 1.00 0.00 C ATOM 123 CG PRO A 9 -2.059 -7.148 3.879 1.00 0.00 C ATOM 124 CD PRO A 9 -2.325 -5.674 3.769 1.00 0.00 C ATOM 0 HA PRO A 9 0.810 -5.703 3.162 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.333 -8.276 3.299 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.090 -7.268 4.712 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.587 -7.699 3.100 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.407 -7.537 4.836 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.305 -5.472 3.337 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.299 -5.185 4.743 1.00 0.00 H new ATOM 132 N ALA A 10 -0.930 -7.009 0.711 1.00 0.00 N ATOM 133 CA ALA A 10 -0.814 -7.487 -0.661 1.00 0.00 C ATOM 134 C ALA A 10 -0.290 -6.385 -1.572 1.00 0.00 C ATOM 135 O ALA A 10 0.624 -6.607 -2.361 1.00 0.00 O ATOM 136 CB ALA A 10 -2.155 -8.003 -1.162 1.00 0.00 C ATOM 0 H ALA A 10 -1.886 -6.977 1.066 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.101 -8.311 -0.677 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.049 -8.356 -2.188 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.488 -8.825 -0.528 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.890 -7.199 -1.129 1.00 0.00 H new ATOM 142 N CYS A 11 -0.862 -5.192 -1.437 1.00 0.00 N ATOM 143 CA CYS A 11 -0.444 -4.042 -2.235 1.00 0.00 C ATOM 144 C CYS A 11 1.038 -3.772 -2.022 1.00 0.00 C ATOM 145 O CYS A 11 1.785 -3.567 -2.975 1.00 0.00 O ATOM 146 CB CYS A 11 -1.272 -2.809 -1.858 1.00 0.00 C ATOM 147 SG CYS A 11 -0.796 -1.267 -2.713 1.00 0.00 S ATOM 0 H CYS A 11 -1.618 -4.995 -0.781 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.611 -4.262 -3.289 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.321 -3.016 -2.071 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.190 -2.650 -0.783 1.00 0.00 H new ATOM 152 N ARG A 12 1.451 -3.796 -0.762 1.00 0.00 N ATOM 153 CA ARG A 12 2.847 -3.571 -0.397 1.00 0.00 C ATOM 154 C ARG A 12 3.749 -4.635 -1.032 1.00 0.00 C ATOM 155 O ARG A 12 4.818 -4.317 -1.549 1.00 0.00 O ATOM 156 CB ARG A 12 2.990 -3.589 1.138 1.00 0.00 C ATOM 157 CG ARG A 12 4.265 -2.942 1.679 1.00 0.00 C ATOM 158 CD ARG A 12 5.517 -3.694 1.256 1.00 0.00 C ATOM 159 NE ARG A 12 6.741 -3.123 1.815 1.00 0.00 N ATOM 160 CZ ARG A 12 7.964 -3.436 1.382 1.00 0.00 C ATOM 161 NH1 ARG A 12 8.111 -4.211 0.308 1.00 0.00 N ATOM 162 NH2 ARG A 12 9.036 -2.950 1.999 1.00 0.00 N ATOM 0 H ARG A 12 0.835 -3.970 0.032 1.00 0.00 H new ATOM 0 HA ARG A 12 3.158 -2.596 -0.773 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.130 -3.080 1.573 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.954 -4.624 1.478 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.325 -1.912 1.326 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.217 -2.904 2.767 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.432 -4.735 1.568 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.585 -3.692 0.168 1.00 0.00 H new ATOM 0 HE ARG A 12 6.656 -2.450 2.576 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.289 -4.564 -0.182 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.045 -4.451 -0.024 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.925 -2.336 2.806 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.969 -3.191 1.666 1.00 0.00 H new ATOM 176 N VAL A 13 3.329 -5.895 -0.974 1.00 0.00 N ATOM 177 CA VAL A 13 4.122 -6.987 -1.533 1.00 0.00 C ATOM 178 C VAL A 13 4.221 -6.887 -3.054 1.00 0.00 C ATOM 179 O VAL A 13 5.318 -6.941 -3.614 1.00 0.00 O ATOM 180 CB VAL A 13 3.549 -8.370 -1.143 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.282 -9.492 -1.868 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.634 -8.576 0.362 1.00 0.00 C ATOM 0 H VAL A 13 2.449 -6.185 -0.548 1.00 0.00 H new ATOM 0 HA VAL A 13 5.121 -6.892 -1.108 1.00 0.00 H new ATOM 0 HB VAL A 13 2.502 -8.396 -1.445 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.858 -10.452 -1.575 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.174 -9.361 -2.945 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.339 -9.466 -1.604 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.227 -9.554 0.619 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.676 -8.522 0.678 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.061 -7.800 0.868 1.00 0.00 H new ATOM 192 N ASN A 14 3.077 -6.744 -3.707 1.00 0.00 N ATOM 193 CA ASN A 14 3.023 -6.643 -5.162 1.00 0.00 C ATOM 194 C ASN A 14 3.744 -5.404 -5.658 1.00 0.00 C ATOM 195 O ASN A 14 4.584 -5.479 -6.556 1.00 0.00 O ATOM 196 CB ASN A 14 1.577 -6.601 -5.640 1.00 0.00 C ATOM 197 CG ASN A 14 0.878 -7.945 -5.544 1.00 0.00 C ATOM 198 OD1 ASN A 14 0.766 -8.533 -4.470 1.00 0.00 O ATOM 199 ND2 ASN A 14 0.397 -8.442 -6.673 1.00 0.00 N ATOM 0 H ASN A 14 2.166 -6.695 -3.250 1.00 0.00 H new ATOM 0 HA ASN A 14 3.520 -7.525 -5.567 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.027 -5.869 -5.049 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.553 -6.259 -6.675 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.085 -9.341 -6.670 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.509 -7.926 -7.546 1.00 0.00 H new ATOM 206 N ASN A 15 3.421 -4.265 -5.068 1.00 0.00 N ATOM 207 CA ASN A 15 4.047 -3.010 -5.455 1.00 0.00 C ATOM 208 C ASN A 15 4.747 -2.357 -4.264 1.00 0.00 C ATOM 209 O ASN A 15 4.110 -1.758 -3.398 1.00 0.00 O ATOM 210 CB ASN A 15 3.015 -2.046 -6.052 1.00 0.00 C ATOM 211 CG ASN A 15 2.502 -2.488 -7.412 1.00 0.00 C ATOM 212 OD1 ASN A 15 1.861 -3.529 -7.547 1.00 0.00 O ATOM 213 ND2 ASN A 15 2.781 -1.693 -8.436 1.00 0.00 N ATOM 0 H ASN A 15 2.731 -4.183 -4.321 1.00 0.00 H new ATOM 0 HA ASN A 15 4.795 -3.234 -6.215 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.173 -1.954 -5.366 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.462 -1.056 -6.143 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.461 -1.937 -9.373 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.315 -0.837 -8.286 1.00 0.00 H new HETATM 220 N HYP A 16 6.085 -2.461 -4.210 1.00 0.00 N HETATM 221 CA HYP A 16 6.872 -1.876 -3.135 1.00 0.00 C HETATM 222 C HYP A 16 7.248 -0.423 -3.408 1.00 0.00 C HETATM 223 O HYP A 16 7.408 -0.022 -4.559 1.00 0.00 O HETATM 224 CB HYP A 16 8.121 -2.756 -3.114 1.00 0.00 C HETATM 225 CG HYP A 16 7.662 -4.089 -3.617 1.00 0.00 C HETATM 226 CD HYP A 16 6.343 -3.904 -4.320 1.00 0.00 C HETATM 227 OD1 HYP A 16 7.473 -5.002 -2.553 1.00 0.00 O HETATM 0 HD23 HYP A 16 5.553 -4.488 -3.848 1.00 0.00 H new HETATM 0 HD22 HYP A 16 6.397 -4.222 -5.361 1.00 0.00 H new HETATM 0 HG HYP A 16 8.422 -4.487 -4.289 1.00 0.00 H new HETATM 0 HD1 HYP A 16 6.617 -4.818 -2.112 1.00 0.00 H new HETATM 0 HB3 HYP A 16 8.906 -2.343 -3.748 1.00 0.00 H new HETATM 0 HB2 HYP A 16 8.532 -2.834 -2.108 1.00 0.00 H new HETATM 0 HA HYP A 16 6.326 -1.849 -2.192 1.00 0.00 H new ATOM 235 N HIS A 17 7.403 0.346 -2.333 1.00 0.00 N ATOM 236 CA HIS A 17 7.778 1.757 -2.414 1.00 0.00 C ATOM 237 C HIS A 17 6.709 2.571 -3.126 1.00 0.00 C ATOM 238 O HIS A 17 6.998 3.436 -3.948 1.00 0.00 O ATOM 239 CB HIS A 17 9.148 1.903 -3.096 1.00 0.00 C ATOM 240 CG HIS A 17 9.744 3.284 -3.045 1.00 0.00 C ATOM 241 ND1 HIS A 17 10.860 3.645 -3.774 1.00 0.00 N ATOM 242 CD2 HIS A 17 9.388 4.388 -2.339 1.00 0.00 C ATOM 243 CE1 HIS A 17 11.163 4.905 -3.518 1.00 0.00 C ATOM 244 NE2 HIS A 17 10.286 5.377 -2.653 1.00 0.00 N ATOM 0 H HIS A 17 7.272 0.009 -1.379 1.00 0.00 H new ATOM 0 HA HIS A 17 7.859 2.153 -1.402 1.00 0.00 H new ATOM 0 HB2 HIS A 17 9.845 1.206 -2.629 1.00 0.00 H new ATOM 0 HB3 HIS A 17 9.050 1.605 -4.140 1.00 0.00 H new ATOM 0 HD2 HIS A 17 8.554 4.472 -1.658 1.00 0.00 H new ATOM 0 HE1 HIS A 17 11.989 5.455 -3.944 1.00 0.00 H new ATOM 0 HE2 HIS A 17 10.277 6.325 -2.278 1.00 0.00 H new ATOM 252 N VAL A 18 5.474 2.303 -2.767 1.00 0.00 N ATOM 253 CA VAL A 18 4.353 3.021 -3.327 1.00 0.00 C ATOM 254 C VAL A 18 3.851 4.045 -2.319 1.00 0.00 C ATOM 255 O VAL A 18 3.612 5.205 -2.647 1.00 0.00 O ATOM 256 CB VAL A 18 3.216 2.065 -3.719 1.00 0.00 C ATOM 257 CG1 VAL A 18 1.974 2.850 -4.074 1.00 0.00 C ATOM 258 CG2 VAL A 18 3.640 1.182 -4.879 1.00 0.00 C ATOM 0 H VAL A 18 5.220 1.588 -2.085 1.00 0.00 H new ATOM 0 HA VAL A 18 4.687 3.529 -4.231 1.00 0.00 H new ATOM 0 HB VAL A 18 2.990 1.424 -2.867 1.00 0.00 H new ATOM 0 HG11 VAL A 18 1.175 2.162 -4.350 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.661 3.444 -3.215 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.189 3.512 -4.913 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.823 0.511 -5.143 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.891 1.805 -5.738 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.512 0.595 -4.590 1.00 0.00 H new ATOM 268 N CYS A 19 3.713 3.604 -1.080 1.00 0.00 N ATOM 269 CA CYS A 19 3.257 4.463 0.000 1.00 0.00 C ATOM 270 C CYS A 19 3.837 3.986 1.324 1.00 0.00 C ATOM 271 O CYS A 19 4.638 3.045 1.345 1.00 0.00 O ATOM 272 CB CYS A 19 1.730 4.471 0.064 1.00 0.00 C ATOM 273 SG CYS A 19 1.050 5.434 1.452 1.00 0.00 S ATOM 0 H CYS A 19 3.913 2.645 -0.795 1.00 0.00 H new ATOM 0 HA CYS A 19 3.601 5.480 -0.191 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.340 4.875 -0.870 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.375 3.443 0.140 1.00 0.00 H new TER 278 CYS A 19