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 Set 1.1: A 4 CGUOE12 : rot 76:sc= 0.0395 USER MOD Set 1.2: A 7 SER OG : rot 133:sc= 1.2 USER MOD Single : A 1 ILE N :NH3+ -161:sc= -0.0734 (180deg=-0.611) USER MOD Single : A 4 CGUOE22 : rot 178:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.219 K(o=0.22,f=-6.8!) USER MOD Single : A 14 ASN : amide:sc= -1.4! K(o=-1.4!,f=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HYP OD1 : rot 80:sc= 0.665 USER MOD Single : A 17 HIS : no HD1:sc= -0.303 X(o=-0.3,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -3.189 7.093 -4.859 1.00 0.00 N ATOM 2 CA ILE A 1 -4.104 5.976 -4.677 1.00 0.00 C ATOM 3 C ILE A 1 -5.322 6.429 -3.875 1.00 0.00 C ATOM 4 O ILE A 1 -5.184 7.128 -2.872 1.00 0.00 O ATOM 5 CB ILE A 1 -3.415 4.796 -3.955 1.00 0.00 C ATOM 6 CG1 ILE A 1 -2.090 4.441 -4.641 1.00 0.00 C ATOM 7 CG2 ILE A 1 -4.332 3.581 -3.917 1.00 0.00 C ATOM 8 CD1 ILE A 1 -2.243 4.000 -6.084 1.00 0.00 C ATOM 0 H1 ILE A 1 -2.544 6.889 -5.649 1.00 0.00 H new ATOM 0 H2 ILE A 1 -3.731 7.955 -5.069 1.00 0.00 H new ATOM 0 H3 ILE A 1 -2.636 7.234 -3.989 1.00 0.00 H new ATOM 0 HA ILE A 1 -4.419 5.634 -5.663 1.00 0.00 H new ATOM 0 HB ILE A 1 -3.203 5.102 -2.931 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -1.430 5.308 -4.604 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -1.603 3.645 -4.078 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -3.829 2.761 -3.405 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -5.249 3.834 -3.384 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -4.576 3.277 -4.935 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.263 3.767 -6.499 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -2.876 3.114 -6.128 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -2.701 4.802 -6.663 1.00 0.00 H new ATOM 20 N ARG A 2 -6.509 6.050 -4.330 1.00 0.00 N ATOM 21 CA ARG A 2 -7.735 6.434 -3.659 1.00 0.00 C ATOM 22 C ARG A 2 -8.068 5.472 -2.523 1.00 0.00 C ATOM 23 O ARG A 2 -8.488 5.892 -1.446 1.00 0.00 O ATOM 24 CB ARG A 2 -8.894 6.503 -4.659 1.00 0.00 C ATOM 25 CG ARG A 2 -10.212 6.950 -4.042 1.00 0.00 C ATOM 26 CD ARG A 2 -10.064 8.270 -3.297 1.00 0.00 C ATOM 27 NE ARG A 2 -9.627 9.360 -4.172 1.00 0.00 N ATOM 28 CZ ARG A 2 -9.319 10.585 -3.739 1.00 0.00 C ATOM 29 NH1 ARG A 2 -9.371 10.864 -2.440 1.00 0.00 N ATOM 30 NH2 ARG A 2 -8.951 11.525 -4.605 1.00 0.00 N ATOM 0 H ARG A 2 -6.645 5.476 -5.162 1.00 0.00 H new ATOM 0 HA ARG A 2 -7.585 7.424 -3.228 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -8.628 7.190 -5.462 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -9.030 5.521 -5.112 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -10.963 7.056 -4.825 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -10.572 6.183 -3.356 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -11.017 8.535 -2.840 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -9.345 8.148 -2.487 1.00 0.00 H new ATOM 0 HE ARG A 2 -9.554 9.172 -5.172 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -9.646 10.142 -1.774 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -9.136 11.800 -2.110 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.904 11.310 -5.601 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.716 12.460 -4.273 1.00 0.00 H new ATOM 44 N ASP A 3 -7.884 4.189 -2.781 1.00 0.00 N ATOM 45 CA ASP A 3 -8.158 3.150 -1.800 1.00 0.00 C ATOM 46 C ASP A 3 -6.977 2.988 -0.848 1.00 0.00 C ATOM 47 O ASP A 3 -5.884 3.502 -1.108 1.00 0.00 O ATOM 48 CB ASP A 3 -8.450 1.833 -2.518 1.00 0.00 C ATOM 49 CG ASP A 3 -7.288 1.375 -3.373 1.00 0.00 C ATOM 50 OD1 ASP A 3 -6.341 0.783 -2.820 1.00 0.00 O ATOM 51 OD2 ASP A 3 -7.311 1.646 -4.591 1.00 0.00 O ATOM 0 H ASP A 3 -7.541 3.837 -3.675 1.00 0.00 H new ATOM 0 HA ASP A 3 -9.030 3.437 -1.212 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -8.682 1.064 -1.781 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -9.334 1.951 -3.144 1.00 0.00 H new HETATM 56 N CGU A 4 -7.197 2.285 0.257 1.00 0.00 N HETATM 57 CA CGU A 4 -6.144 2.071 1.240 1.00 0.00 C HETATM 58 C CGU A 4 -5.188 0.958 0.820 1.00 0.00 C HETATM 59 O CGU A 4 -5.027 -0.045 1.519 1.00 0.00 O HETATM 60 CB CGU A 4 -6.723 1.766 2.621 1.00 0.00 C HETATM 61 CG CGU A 4 -6.437 2.853 3.647 1.00 0.00 C HETATM 62 CD1 CGU A 4 -4.970 2.797 4.083 1.00 0.00 C HETATM 63 CD2 CGU A 4 -7.517 2.825 4.721 1.00 0.00 C HETATM 64 OE11 CGU A 4 -4.679 3.070 5.265 1.00 0.00 O HETATM 65 OE12 CGU A 4 -4.099 2.488 3.232 1.00 0.00 O HETATM 66 OE21 CGU A 4 -7.890 1.715 5.163 1.00 0.00 O HETATM 67 OE22 CGU A 4 -8.017 3.909 5.093 1.00 0.00 O HETATM 0 HE22 CGU A 4 -8.717 3.736 5.757 1.00 0.00 H new HETATM 0 HE12 CGU A 4 -3.935 3.251 2.639 1.00 0.00 H new HETATM 0 HG CGU A 4 -6.517 3.859 3.234 1.00 0.00 H new HETATM 0 HB3 CGU A 4 -7.801 1.633 2.534 1.00 0.00 H new HETATM 0 HB2 CGU A 4 -6.313 0.821 2.979 1.00 0.00 H new HETATM 0 HA CGU A 4 -5.578 3.001 1.295 1.00 0.00 H new ATOM 73 N CYS A 5 -4.539 1.148 -0.317 1.00 0.00 N ATOM 74 CA CYS A 5 -3.580 0.185 -0.817 1.00 0.00 C ATOM 75 C CYS A 5 -2.295 0.333 0.002 1.00 0.00 C ATOM 76 O CYS A 5 -1.417 -0.527 -0.012 1.00 0.00 O ATOM 77 CB CYS A 5 -3.319 0.451 -2.306 1.00 0.00 C ATOM 78 SG CYS A 5 -2.916 -1.021 -3.319 1.00 0.00 S ATOM 0 H CYS A 5 -4.662 1.967 -0.912 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.958 -0.833 -0.719 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.201 0.930 -2.730 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.498 1.163 -2.390 1.00 0.00 H new ATOM 83 N CYS A 6 -2.210 1.446 0.730 1.00 0.00 N ATOM 84 CA CYS A 6 -1.058 1.743 1.570 1.00 0.00 C ATOM 85 C CYS A 6 -0.951 0.745 2.718 1.00 0.00 C ATOM 86 O CYS A 6 0.059 0.053 2.854 1.00 0.00 O ATOM 87 CB CYS A 6 -1.169 3.168 2.123 1.00 0.00 C ATOM 88 SG CYS A 6 0.400 3.853 2.751 1.00 0.00 S ATOM 0 H CYS A 6 -2.936 2.162 0.752 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.158 1.662 0.961 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.549 3.821 1.338 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.904 3.177 2.928 1.00 0.00 H new ATOM 93 N SER A 7 -1.996 0.663 3.531 1.00 0.00 N ATOM 94 CA SER A 7 -2.018 -0.259 4.659 1.00 0.00 C ATOM 95 C SER A 7 -2.455 -1.654 4.211 1.00 0.00 C ATOM 96 O SER A 7 -3.163 -2.364 4.927 1.00 0.00 O ATOM 97 CB SER A 7 -2.955 0.269 5.746 1.00 0.00 C ATOM 98 OG SER A 7 -2.608 1.595 6.113 1.00 0.00 O ATOM 0 H SER A 7 -2.841 1.225 3.430 1.00 0.00 H new ATOM 0 HA SER A 7 -1.010 -0.334 5.066 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.984 0.244 5.388 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.906 -0.379 6.621 1.00 0.00 H new ATOM 0 HG SER A 7 -3.415 2.150 6.135 1.00 0.00 H new ATOM 104 N ASN A 8 -2.027 -2.044 3.020 1.00 0.00 N ATOM 105 CA ASN A 8 -2.373 -3.347 2.479 1.00 0.00 C ATOM 106 C ASN A 8 -1.120 -4.191 2.299 1.00 0.00 C ATOM 107 O ASN A 8 -0.235 -3.841 1.517 1.00 0.00 O ATOM 108 CB ASN A 8 -3.084 -3.183 1.136 1.00 0.00 C ATOM 109 CG ASN A 8 -3.786 -4.447 0.681 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.160 -5.489 0.493 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.094 -4.361 0.494 1.00 0.00 N ATOM 0 H ASN A 8 -1.439 -1.476 2.410 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.041 -3.850 3.178 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.813 -2.376 1.213 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.357 -2.885 0.380 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.619 -5.178 0.183 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.576 -3.478 0.661 1.00 0.00 H new ATOM 118 N PRO A 9 -1.029 -5.319 3.016 1.00 0.00 N ATOM 119 CA PRO A 9 0.125 -6.218 2.932 1.00 0.00 C ATOM 120 C PRO A 9 0.339 -6.739 1.515 1.00 0.00 C ATOM 121 O PRO A 9 1.461 -6.746 1.011 1.00 0.00 O ATOM 122 CB PRO A 9 -0.235 -7.368 3.878 1.00 0.00 C ATOM 123 CG PRO A 9 -1.279 -6.812 4.785 1.00 0.00 C ATOM 124 CD PRO A 9 -2.039 -5.805 3.970 1.00 0.00 C ATOM 0 HA PRO A 9 1.054 -5.714 3.200 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.610 -8.230 3.326 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.637 -7.704 4.439 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.940 -7.599 5.149 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.827 -6.345 5.660 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.890 -6.258 3.461 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.430 -4.998 4.589 1.00 0.00 H new ATOM 132 N ALA A 10 -0.747 -7.159 0.872 1.00 0.00 N ATOM 133 CA ALA A 10 -0.682 -7.670 -0.490 1.00 0.00 C ATOM 134 C ALA A 10 -0.225 -6.579 -1.450 1.00 0.00 C ATOM 135 O ALA A 10 0.642 -6.807 -2.293 1.00 0.00 O ATOM 136 CB ALA A 10 -2.031 -8.228 -0.917 1.00 0.00 C ATOM 0 H ALA A 10 -1.684 -7.155 1.275 1.00 0.00 H new ATOM 0 HA ALA A 10 0.048 -8.479 -0.518 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.962 -8.605 -1.937 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.317 -9.040 -0.249 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.782 -7.439 -0.871 1.00 0.00 H new ATOM 142 N CYS A 11 -0.802 -5.391 -1.300 1.00 0.00 N ATOM 143 CA CYS A 11 -0.450 -4.249 -2.139 1.00 0.00 C ATOM 144 C CYS A 11 1.030 -3.931 -1.994 1.00 0.00 C ATOM 145 O CYS A 11 1.733 -3.744 -2.984 1.00 0.00 O ATOM 146 CB CYS A 11 -1.291 -3.031 -1.755 1.00 0.00 C ATOM 147 SG CYS A 11 -1.029 -1.560 -2.800 1.00 0.00 S ATOM 0 H CYS A 11 -1.519 -5.193 -0.602 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.656 -4.501 -3.179 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.345 -3.307 -1.798 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.072 -2.768 -0.720 1.00 0.00 H new ATOM 152 N ARG A 12 1.492 -3.892 -0.749 1.00 0.00 N ATOM 153 CA ARG A 12 2.894 -3.615 -0.448 1.00 0.00 C ATOM 154 C ARG A 12 3.798 -4.657 -1.114 1.00 0.00 C ATOM 155 O ARG A 12 4.826 -4.313 -1.689 1.00 0.00 O ATOM 156 CB ARG A 12 3.108 -3.610 1.077 1.00 0.00 C ATOM 157 CG ARG A 12 4.390 -2.924 1.551 1.00 0.00 C ATOM 158 CD ARG A 12 5.641 -3.665 1.103 1.00 0.00 C ATOM 159 NE ARG A 12 6.870 -3.078 1.635 1.00 0.00 N ATOM 160 CZ ARG A 12 8.089 -3.391 1.191 1.00 0.00 C ATOM 161 NH1 ARG A 12 8.230 -4.180 0.127 1.00 0.00 N ATOM 162 NH2 ARG A 12 9.166 -2.890 1.790 1.00 0.00 N ATOM 0 H ARG A 12 0.912 -4.050 0.075 1.00 0.00 H new ATOM 0 HA ARG A 12 3.155 -2.634 -0.844 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.256 -3.117 1.546 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.114 -4.641 1.431 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.417 -1.904 1.167 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.381 -2.855 2.639 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.574 -4.706 1.420 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.686 -3.666 0.014 1.00 0.00 H new ATOM 0 HE ARG A 12 6.791 -2.392 2.386 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.406 -4.546 -0.350 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.162 -4.418 -0.211 1.00 0.00 H new ATOM 0 HH21 ARG A 12 9.061 -2.266 2.590 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.097 -3.130 1.450 1.00 0.00 H new ATOM 176 N VAL A 13 3.417 -5.926 -1.023 1.00 0.00 N ATOM 177 CA VAL A 13 4.210 -7.000 -1.616 1.00 0.00 C ATOM 178 C VAL A 13 4.229 -6.893 -3.139 1.00 0.00 C ATOM 179 O VAL A 13 5.287 -6.995 -3.761 1.00 0.00 O ATOM 180 CB VAL A 13 3.685 -8.395 -1.202 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.424 -9.501 -1.943 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.820 -8.590 0.302 1.00 0.00 C ATOM 0 H VAL A 13 2.570 -6.237 -0.548 1.00 0.00 H new ATOM 0 HA VAL A 13 5.226 -6.887 -1.238 1.00 0.00 H new ATOM 0 HB VAL A 13 2.630 -8.450 -1.472 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.034 -10.470 -1.632 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.280 -9.379 -3.017 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.488 -9.446 -1.711 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.446 -9.576 0.576 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.869 -8.508 0.587 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.242 -7.826 0.821 1.00 0.00 H new ATOM 192 N ASN A 14 3.059 -6.684 -3.725 1.00 0.00 N ATOM 193 CA ASN A 14 2.927 -6.563 -5.174 1.00 0.00 C ATOM 194 C ASN A 14 3.655 -5.336 -5.690 1.00 0.00 C ATOM 195 O ASN A 14 4.460 -5.422 -6.615 1.00 0.00 O ATOM 196 CB ASN A 14 1.456 -6.470 -5.569 1.00 0.00 C ATOM 197 CG ASN A 14 0.681 -7.759 -5.337 1.00 0.00 C ATOM 198 OD1 ASN A 14 -0.533 -7.801 -5.517 1.00 0.00 O ATOM 199 ND2 ASN A 14 1.374 -8.821 -4.948 1.00 0.00 N ATOM 0 H ASN A 14 2.179 -6.594 -3.216 1.00 0.00 H new ATOM 0 HA ASN A 14 3.372 -7.453 -5.619 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.986 -5.666 -5.002 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.388 -6.199 -6.623 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.899 -9.709 -4.789 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.382 -8.749 -4.808 1.00 0.00 H new ATOM 206 N ASN A 15 3.371 -4.195 -5.083 1.00 0.00 N ATOM 207 CA ASN A 15 4.000 -2.943 -5.476 1.00 0.00 C ATOM 208 C ASN A 15 4.729 -2.312 -4.290 1.00 0.00 C ATOM 209 O ASN A 15 4.107 -1.740 -3.394 1.00 0.00 O ATOM 210 CB ASN A 15 2.957 -1.965 -6.025 1.00 0.00 C ATOM 211 CG ASN A 15 2.267 -2.474 -7.276 1.00 0.00 C ATOM 212 OD1 ASN A 15 2.895 -2.673 -8.313 1.00 0.00 O ATOM 213 ND2 ASN A 15 0.962 -2.687 -7.186 1.00 0.00 N ATOM 0 H ASN A 15 2.707 -4.109 -4.314 1.00 0.00 H new ATOM 0 HA ASN A 15 4.725 -3.161 -6.260 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.208 -1.772 -5.257 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.440 -1.013 -6.245 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.444 -3.028 -7.996 1.00 0.00 H new ATOM 0 HD22 ASN A 15 0.476 -2.510 -6.307 1.00 0.00 H new HETATM 220 N HYP A 16 6.068 -2.406 -4.271 1.00 0.00 N HETATM 221 CA HYP A 16 6.874 -1.842 -3.198 1.00 0.00 C HETATM 222 C HYP A 16 7.249 -0.385 -3.446 1.00 0.00 C HETATM 223 O HYP A 16 7.428 0.031 -4.588 1.00 0.00 O HETATM 224 CB HYP A 16 8.123 -2.721 -3.213 1.00 0.00 C HETATM 225 CG HYP A 16 7.656 -4.044 -3.734 1.00 0.00 C HETATM 226 CD HYP A 16 6.330 -3.846 -4.418 1.00 0.00 C HETATM 227 OD1 HYP A 16 7.480 -4.975 -2.684 1.00 0.00 O HETATM 0 HD23 HYP A 16 5.547 -4.444 -3.952 1.00 0.00 H new HETATM 0 HD22 HYP A 16 6.374 -4.139 -5.467 1.00 0.00 H new HETATM 0 HG HYP A 16 8.407 -4.431 -4.423 1.00 0.00 H new HETATM 0 HD1 HYP A 16 6.623 -4.807 -2.238 1.00 0.00 H new HETATM 0 HB3 HYP A 16 8.898 -2.296 -3.851 1.00 0.00 H new HETATM 0 HB2 HYP A 16 8.550 -2.818 -2.215 1.00 0.00 H new HETATM 0 HA HYP A 16 6.341 -1.834 -2.247 1.00 0.00 H new ATOM 235 N HIS A 17 7.384 0.372 -2.358 1.00 0.00 N ATOM 236 CA HIS A 17 7.758 1.785 -2.416 1.00 0.00 C ATOM 237 C HIS A 17 6.700 2.604 -3.138 1.00 0.00 C ATOM 238 O HIS A 17 7.001 3.452 -3.975 1.00 0.00 O ATOM 239 CB HIS A 17 9.140 1.942 -3.072 1.00 0.00 C ATOM 240 CG HIS A 17 9.728 3.325 -2.999 1.00 0.00 C ATOM 241 ND1 HIS A 17 10.854 3.697 -3.707 1.00 0.00 N ATOM 242 CD2 HIS A 17 9.357 4.420 -2.289 1.00 0.00 C ATOM 243 CE1 HIS A 17 11.147 4.955 -3.437 1.00 0.00 C ATOM 244 NE2 HIS A 17 10.255 5.417 -2.580 1.00 0.00 N ATOM 0 H HIS A 17 7.237 0.023 -1.411 1.00 0.00 H new ATOM 0 HA HIS A 17 7.820 2.169 -1.398 1.00 0.00 H new ATOM 0 HB2 HIS A 17 9.831 1.245 -2.598 1.00 0.00 H new ATOM 0 HB3 HIS A 17 9.063 1.652 -4.120 1.00 0.00 H new ATOM 0 HD2 HIS A 17 8.513 4.494 -1.620 1.00 0.00 H new ATOM 0 HE1 HIS A 17 11.976 5.512 -3.847 1.00 0.00 H new ATOM 0 HE2 HIS A 17 10.236 6.362 -2.196 1.00 0.00 H new ATOM 252 N VAL A 18 5.462 2.359 -2.774 1.00 0.00 N ATOM 253 CA VAL A 18 4.350 3.082 -3.345 1.00 0.00 C ATOM 254 C VAL A 18 3.799 4.066 -2.320 1.00 0.00 C ATOM 255 O VAL A 18 3.536 5.228 -2.623 1.00 0.00 O ATOM 256 CB VAL A 18 3.239 2.126 -3.805 1.00 0.00 C ATOM 257 CG1 VAL A 18 2.016 2.909 -4.222 1.00 0.00 C ATOM 258 CG2 VAL A 18 3.730 1.252 -4.947 1.00 0.00 C ATOM 0 H VAL A 18 5.199 1.659 -2.080 1.00 0.00 H new ATOM 0 HA VAL A 18 4.708 3.625 -4.220 1.00 0.00 H new ATOM 0 HB VAL A 18 2.968 1.478 -2.971 1.00 0.00 H new ATOM 0 HG11 VAL A 18 1.236 2.220 -4.546 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.654 3.496 -3.378 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.274 3.577 -5.044 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.931 0.581 -5.261 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.025 1.882 -5.786 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.587 0.666 -4.614 1.00 0.00 H new ATOM 268 N CYS A 19 3.642 3.586 -1.098 1.00 0.00 N ATOM 269 CA CYS A 19 3.138 4.403 -0.007 1.00 0.00 C ATOM 270 C CYS A 19 3.702 3.905 1.317 1.00 0.00 C ATOM 271 O CYS A 19 4.518 2.978 1.332 1.00 0.00 O ATOM 272 CB CYS A 19 1.609 4.367 0.021 1.00 0.00 C ATOM 273 SG CYS A 19 0.865 5.295 1.400 1.00 0.00 S ATOM 0 H CYS A 19 3.859 2.625 -0.835 1.00 0.00 H new ATOM 0 HA CYS A 19 3.457 5.434 -0.162 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.230 4.769 -0.919 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.282 3.329 0.078 1.00 0.00 H new TER 278 CYS A 19