USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=7 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 CGUHE12 : A 4 CGUOE12 : A 4 CGU CD1 :(short bond) USER MOD NoAdj-H: A 4 CGU HN2 : 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 CGUOE22 : rot 166:sc= 0.924 USER MOD Set 1.2: A 7 SER OG : rot 129:sc= 1.07 USER MOD Single : A 1 ILE N :NH3+ -137:sc= 0.725 (180deg=-0.733) USER MOD Single : A 8 ASN : amide:sc= -0.0102 K(o=-0.01,f=-8!) USER MOD Single : A 14 ASN :FLIP amide:sc=-0.00728 F(o=-1.5!,f=-0.0073) USER MOD Single : A 15 ASN :FLIP amide:sc= -0.838 F(o=-2.7!,f=-0.84) USER MOD Single : A 16 HYP OD1 : rot 155:sc= 0.204 USER MOD Single : A 17 HIS : no HE2:sc= 0.522 K(o=0.52,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -11.816 3.766 -3.644 1.00 0.00 N ATOM 2 CA ILE A 1 -12.697 4.138 -2.547 1.00 0.00 C ATOM 3 C ILE A 1 -12.871 2.968 -1.584 1.00 0.00 C ATOM 4 O ILE A 1 -13.140 1.846 -2.013 1.00 0.00 O ATOM 5 CB ILE A 1 -14.082 4.591 -3.064 1.00 0.00 C ATOM 6 CG1 ILE A 1 -13.926 5.756 -4.047 1.00 0.00 C ATOM 7 CG2 ILE A 1 -14.987 4.990 -1.904 1.00 0.00 C ATOM 8 CD1 ILE A 1 -15.230 6.212 -4.667 1.00 0.00 C ATOM 0 H1 ILE A 1 -11.152 4.544 -3.835 1.00 0.00 H new ATOM 0 H2 ILE A 1 -11.283 2.911 -3.386 1.00 0.00 H new ATOM 0 H3 ILE A 1 -12.383 3.577 -4.495 1.00 0.00 H new ATOM 0 HA ILE A 1 -12.234 4.974 -2.024 1.00 0.00 H new ATOM 0 HB ILE A 1 -14.546 3.754 -3.585 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -13.467 6.598 -3.528 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -13.241 5.460 -4.841 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -15.956 5.305 -2.290 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -15.122 4.138 -1.238 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -14.531 5.813 -1.353 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -15.038 7.039 -5.351 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -15.681 5.385 -5.215 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -15.911 6.541 -3.882 1.00 0.00 H new ATOM 20 N ARG A 2 -12.696 3.245 -0.285 1.00 0.00 N ATOM 21 CA ARG A 2 -12.805 2.240 0.779 1.00 0.00 C ATOM 22 C ARG A 2 -11.543 1.380 0.843 1.00 0.00 C ATOM 23 O ARG A 2 -11.102 0.989 1.923 1.00 0.00 O ATOM 24 CB ARG A 2 -14.049 1.364 0.588 1.00 0.00 C ATOM 25 CG ARG A 2 -14.170 0.225 1.588 1.00 0.00 C ATOM 26 CD ARG A 2 -15.311 -0.715 1.228 1.00 0.00 C ATOM 27 NE ARG A 2 -16.612 -0.037 1.205 1.00 0.00 N ATOM 28 CZ ARG A 2 -17.259 0.400 2.291 1.00 0.00 C ATOM 29 NH1 ARG A 2 -16.752 0.194 3.504 1.00 0.00 N ATOM 30 NH2 ARG A 2 -18.422 1.031 2.160 1.00 0.00 N ATOM 0 H ARG A 2 -12.473 4.179 0.059 1.00 0.00 H new ATOM 0 HA ARG A 2 -12.909 2.767 1.727 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -14.937 1.992 0.661 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -14.035 0.948 -0.419 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -13.234 -0.333 1.620 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -14.333 0.632 2.586 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -15.118 -1.157 0.251 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -15.344 -1.533 1.947 1.00 0.00 H new ATOM 0 HE ARG A 2 -17.054 0.111 0.298 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -15.866 -0.299 3.609 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -17.250 0.530 4.329 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -18.819 1.181 1.233 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -18.917 1.365 2.987 1.00 0.00 H new ATOM 44 N ASP A 3 -10.972 1.101 -0.317 1.00 0.00 N ATOM 45 CA ASP A 3 -9.761 0.309 -0.419 1.00 0.00 C ATOM 46 C ASP A 3 -8.538 1.181 -0.147 1.00 0.00 C ATOM 47 O ASP A 3 -8.589 2.402 -0.309 1.00 0.00 O ATOM 48 CB ASP A 3 -9.671 -0.319 -1.814 1.00 0.00 C ATOM 49 CG ASP A 3 -9.384 0.701 -2.903 1.00 0.00 C ATOM 50 OD1 ASP A 3 -8.193 0.956 -3.180 1.00 0.00 O ATOM 51 OD2 ASP A 3 -10.353 1.261 -3.463 1.00 0.00 O ATOM 0 H ASP A 3 -11.337 1.419 -1.215 1.00 0.00 H new ATOM 0 HA ASP A 3 -9.789 -0.487 0.325 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -8.887 -1.076 -1.816 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -10.608 -0.829 -2.039 1.00 0.00 H new HETATM 56 N CGU A 4 -7.447 0.550 0.268 1.00 0.00 N HETATM 57 CA CGU A 4 -6.211 1.262 0.561 1.00 0.00 C HETATM 58 C CGU A 4 -5.011 0.384 0.233 1.00 0.00 C HETATM 59 O CGU A 4 -5.022 -0.822 0.489 1.00 0.00 O HETATM 60 CB CGU A 4 -6.164 1.696 2.028 1.00 0.00 C HETATM 61 CG CGU A 4 -5.693 3.129 2.223 1.00 0.00 C HETATM 62 CD1 CGU A 4 -4.219 3.229 1.881 1.00 0.00 C HETATM 63 CD2 CGU A 4 -6.147 3.639 3.583 1.00 0.00 C HETATM 64 OE11 CGU A 4 -3.886 3.554 0.717 1.00 0.00 O HETATM 65 OE12 CGU A 4 -3.389 2.942 2.759 1.00 0.00 O HETATM 66 OE21 CGU A 4 -6.784 4.712 3.634 1.00 0.00 O HETATM 67 OE22 CGU A 4 -5.876 2.956 4.597 1.00 0.00 O HETATM 0 HE22 CGU A 4 -6.016 3.496 5.402 1.00 0.00 H new HETATM 0 HG CGU A 4 -6.162 3.826 1.528 1.00 0.00 H new HETATM 0 HB3 CGU A 4 -7.157 1.586 2.463 1.00 0.00 H new HETATM 0 HB2 CGU A 4 -5.501 1.026 2.575 1.00 0.00 H new HETATM 0 HA CGU A 4 -6.177 2.158 -0.059 1.00 0.00 H new HETATM 0 H CGU A 4 -7.413 -0.400 -0.102 1.00 0.00 H new ATOM 73 N CYS A 5 -3.986 0.990 -0.352 1.00 0.00 N ATOM 74 CA CYS A 5 -2.781 0.271 -0.730 1.00 0.00 C ATOM 75 C CYS A 5 -1.721 0.298 0.372 1.00 0.00 C ATOM 76 O CYS A 5 -1.020 -0.692 0.582 1.00 0.00 O ATOM 77 CB CYS A 5 -2.201 0.843 -2.021 1.00 0.00 C ATOM 78 SG CYS A 5 -0.742 -0.063 -2.639 1.00 0.00 S ATOM 0 H CYS A 5 -3.968 1.985 -0.575 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.067 -0.769 -0.888 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.974 0.836 -2.790 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.926 1.885 -1.855 1.00 0.00 H new ATOM 83 N CYS A 6 -1.595 1.426 1.069 1.00 0.00 N ATOM 84 CA CYS A 6 -0.604 1.546 2.134 1.00 0.00 C ATOM 85 C CYS A 6 -0.964 0.601 3.269 1.00 0.00 C ATOM 86 O CYS A 6 -0.145 -0.216 3.699 1.00 0.00 O ATOM 87 CB CYS A 6 -0.523 2.990 2.638 1.00 0.00 C ATOM 88 SG CYS A 6 1.005 3.382 3.554 1.00 0.00 S ATOM 0 H CYS A 6 -2.161 2.261 0.917 1.00 0.00 H new ATOM 0 HA CYS A 6 0.376 1.275 1.741 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.605 3.665 1.786 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.380 3.186 3.283 1.00 0.00 H new ATOM 93 N SER A 7 -2.206 0.691 3.718 1.00 0.00 N ATOM 94 CA SER A 7 -2.713 -0.172 4.774 1.00 0.00 C ATOM 95 C SER A 7 -3.097 -1.535 4.193 1.00 0.00 C ATOM 96 O SER A 7 -4.128 -2.113 4.542 1.00 0.00 O ATOM 97 CB SER A 7 -3.927 0.479 5.439 1.00 0.00 C ATOM 98 OG SER A 7 -3.654 1.821 5.800 1.00 0.00 O ATOM 0 H SER A 7 -2.888 1.361 3.363 1.00 0.00 H new ATOM 0 HA SER A 7 -1.935 -0.315 5.524 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.778 0.448 4.758 1.00 0.00 H new ATOM 0 HB3 SER A 7 -4.208 -0.089 6.326 1.00 0.00 H new ATOM 0 HG SER A 7 -4.359 2.404 5.448 1.00 0.00 H new ATOM 104 N ASN A 8 -2.265 -2.042 3.291 1.00 0.00 N ATOM 105 CA ASN A 8 -2.519 -3.319 2.648 1.00 0.00 C ATOM 106 C ASN A 8 -1.218 -4.071 2.430 1.00 0.00 C ATOM 107 O ASN A 8 -0.346 -3.622 1.683 1.00 0.00 O ATOM 108 CB ASN A 8 -3.197 -3.094 1.298 1.00 0.00 C ATOM 109 CG ASN A 8 -3.851 -4.343 0.744 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.199 -5.367 0.543 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.145 -4.261 0.481 1.00 0.00 N ATOM 0 H ASN A 8 -1.405 -1.583 2.989 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.170 -3.907 3.295 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.950 -2.313 1.402 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.458 -2.731 0.584 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.639 -5.066 0.097 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.648 -3.393 0.663 1.00 0.00 H new ATOM 118 N PRO A 9 -1.065 -5.235 3.069 1.00 0.00 N ATOM 119 CA PRO A 9 0.138 -6.046 2.927 1.00 0.00 C ATOM 120 C PRO A 9 0.297 -6.587 1.509 1.00 0.00 C ATOM 121 O PRO A 9 1.402 -6.614 0.972 1.00 0.00 O ATOM 122 CB PRO A 9 -0.072 -7.190 3.925 1.00 0.00 C ATOM 123 CG PRO A 9 -1.545 -7.253 4.143 1.00 0.00 C ATOM 124 CD PRO A 9 -2.054 -5.849 3.974 1.00 0.00 C ATOM 0 HA PRO A 9 1.044 -5.471 3.118 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.308 -8.132 3.530 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.457 -7.000 4.859 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.016 -7.927 3.427 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.775 -7.634 5.138 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.056 -5.833 3.545 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.107 -5.323 4.927 1.00 0.00 H new ATOM 132 N ALA A 10 -0.813 -7.005 0.910 1.00 0.00 N ATOM 133 CA ALA A 10 -0.802 -7.542 -0.445 1.00 0.00 C ATOM 134 C ALA A 10 -0.354 -6.490 -1.452 1.00 0.00 C ATOM 135 O ALA A 10 0.529 -6.747 -2.267 1.00 0.00 O ATOM 136 CB ALA A 10 -2.173 -8.085 -0.815 1.00 0.00 C ATOM 0 H ALA A 10 -1.736 -6.982 1.344 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.084 -8.361 -0.475 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.145 -8.482 -1.830 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.449 -8.880 -0.122 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.909 -7.283 -0.759 1.00 0.00 H new ATOM 142 N CYS A 11 -0.955 -5.303 -1.381 1.00 0.00 N ATOM 143 CA CYS A 11 -0.600 -4.214 -2.289 1.00 0.00 C ATOM 144 C CYS A 11 0.872 -3.863 -2.113 1.00 0.00 C ATOM 145 O CYS A 11 1.607 -3.713 -3.083 1.00 0.00 O ATOM 146 CB CYS A 11 -1.475 -2.977 -2.034 1.00 0.00 C ATOM 147 SG CYS A 11 -1.510 -1.778 -3.414 1.00 0.00 S ATOM 0 H CYS A 11 -1.686 -5.072 -0.708 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.775 -4.544 -3.313 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.494 -3.304 -1.827 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.115 -2.471 -1.138 1.00 0.00 H new ATOM 152 N ARG A 12 1.294 -3.759 -0.860 1.00 0.00 N ATOM 153 CA ARG A 12 2.682 -3.444 -0.534 1.00 0.00 C ATOM 154 C ARG A 12 3.640 -4.486 -1.116 1.00 0.00 C ATOM 155 O ARG A 12 4.727 -4.147 -1.573 1.00 0.00 O ATOM 156 CB ARG A 12 2.857 -3.367 0.984 1.00 0.00 C ATOM 157 CG ARG A 12 4.256 -2.961 1.416 1.00 0.00 C ATOM 158 CD ARG A 12 4.400 -2.967 2.931 1.00 0.00 C ATOM 159 NE ARG A 12 4.032 -4.257 3.530 1.00 0.00 N ATOM 160 CZ ARG A 12 4.671 -5.413 3.305 1.00 0.00 C ATOM 161 NH1 ARG A 12 5.724 -5.458 2.493 1.00 0.00 N ATOM 162 NH2 ARG A 12 4.255 -6.527 3.901 1.00 0.00 N ATOM 0 H ARG A 12 0.692 -3.889 -0.047 1.00 0.00 H new ATOM 0 HA ARG A 12 2.922 -2.478 -0.978 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.140 -2.653 1.388 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.619 -4.338 1.418 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.985 -3.643 0.978 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.481 -1.966 1.033 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.430 -2.729 3.195 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.773 -2.182 3.355 1.00 0.00 H new ATOM 0 HE ARG A 12 3.232 -4.274 4.163 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.052 -4.607 2.035 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.204 -6.343 2.328 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.451 -6.500 4.528 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.740 -7.408 3.731 1.00 0.00 H new ATOM 176 N VAL A 13 3.236 -5.754 -1.092 1.00 0.00 N ATOM 177 CA VAL A 13 4.072 -6.826 -1.626 1.00 0.00 C ATOM 178 C VAL A 13 4.094 -6.790 -3.154 1.00 0.00 C ATOM 179 O VAL A 13 5.151 -6.928 -3.770 1.00 0.00 O ATOM 180 CB VAL A 13 3.603 -8.220 -1.142 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.339 -9.334 -1.875 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.812 -8.359 0.359 1.00 0.00 C ATOM 0 H VAL A 13 2.341 -6.063 -0.711 1.00 0.00 H new ATOM 0 HA VAL A 13 5.081 -6.659 -1.249 1.00 0.00 H new ATOM 0 HB VAL A 13 2.540 -8.309 -1.364 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.988 -10.301 -1.514 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.146 -9.255 -2.945 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.410 -9.245 -1.692 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.477 -9.344 0.683 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.870 -8.241 0.592 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.238 -7.592 0.879 1.00 0.00 H new ATOM 192 N ASN A 14 2.924 -6.597 -3.754 1.00 0.00 N ATOM 193 CA ASN A 14 2.797 -6.536 -5.208 1.00 0.00 C ATOM 194 C ASN A 14 3.560 -5.345 -5.760 1.00 0.00 C ATOM 195 O ASN A 14 4.374 -5.477 -6.673 1.00 0.00 O ATOM 196 CB ASN A 14 1.329 -6.430 -5.610 1.00 0.00 C ATOM 197 CG ASN A 14 0.532 -7.699 -5.338 1.00 0.00 C ATOM 198 OD1 ASN A 14 1.206 -8.754 -4.901 1.00 0.00 O flip ATOM 199 ND2 ASN A 14 -0.681 -7.734 -5.529 1.00 0.00 N flip ATOM 0 H ASN A 14 2.044 -6.479 -3.253 1.00 0.00 H new ATOM 0 HA ASN A 14 3.217 -7.452 -5.623 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.872 -5.601 -5.071 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.267 -6.192 -6.672 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.168 -6.904 -5.866 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.201 -8.593 -5.351 1.00 0.00 H new ATOM 206 N ASN A 15 3.303 -4.184 -5.182 1.00 0.00 N ATOM 207 CA ASN A 15 3.972 -2.959 -5.588 1.00 0.00 C ATOM 208 C ASN A 15 4.646 -2.295 -4.389 1.00 0.00 C ATOM 209 O ASN A 15 3.996 -1.651 -3.562 1.00 0.00 O ATOM 210 CB ASN A 15 2.999 -1.985 -6.272 1.00 0.00 C ATOM 211 CG ASN A 15 1.598 -2.006 -5.684 1.00 0.00 C ATOM 212 OD1 ASN A 15 1.234 -0.950 -4.976 1.00 0.00 O flip ATOM 213 ND2 ASN A 15 0.845 -2.963 -5.867 1.00 0.00 N flip ATOM 0 H ASN A 15 2.631 -4.064 -4.424 1.00 0.00 H new ATOM 0 HA ASN A 15 4.738 -3.224 -6.316 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.399 -0.974 -6.198 1.00 0.00 H new ATOM 0 HB3 ASN A 15 2.942 -2.228 -7.333 1.00 0.00 H new ATOM 0 HD21 ASN A 15 1.159 -3.761 -6.419 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -0.093 -2.958 -5.467 1.00 0.00 H new HETATM 220 N HYP A 16 5.976 -2.457 -4.277 1.00 0.00 N HETATM 221 CA HYP A 16 6.757 -1.894 -3.184 1.00 0.00 C HETATM 222 C HYP A 16 7.159 -0.441 -3.422 1.00 0.00 C HETATM 223 O HYP A 16 7.272 0.006 -4.562 1.00 0.00 O HETATM 224 CB HYP A 16 8.000 -2.784 -3.150 1.00 0.00 C HETATM 225 CG HYP A 16 7.579 -4.084 -3.766 1.00 0.00 C HETATM 226 CD HYP A 16 6.243 -3.894 -4.428 1.00 0.00 C HETATM 227 OD1 HYP A 16 7.448 -5.096 -2.791 1.00 0.00 O HETATM 0 HD23 HYP A 16 5.471 -4.496 -3.950 1.00 0.00 H new HETATM 0 HD22 HYP A 16 6.272 -4.187 -5.477 1.00 0.00 H new HETATM 0 HG HYP A 16 8.341 -4.385 -4.485 1.00 0.00 H new HETATM 0 HD1 HYP A 16 6.820 -5.778 -3.109 1.00 0.00 H new HETATM 0 HB3 HYP A 16 8.821 -2.333 -3.708 1.00 0.00 H new HETATM 0 HB2 HYP A 16 8.351 -2.929 -2.128 1.00 0.00 H new HETATM 0 HA HYP A 16 6.189 -1.877 -2.254 1.00 0.00 H new ATOM 235 N HIS A 17 7.394 0.274 -2.323 1.00 0.00 N ATOM 236 CA HIS A 17 7.812 1.674 -2.353 1.00 0.00 C ATOM 237 C HIS A 17 6.798 2.537 -3.089 1.00 0.00 C ATOM 238 O HIS A 17 7.141 3.387 -3.910 1.00 0.00 O ATOM 239 CB HIS A 17 9.218 1.793 -2.960 1.00 0.00 C ATOM 240 CG HIS A 17 9.907 3.111 -2.718 1.00 0.00 C ATOM 241 ND1 HIS A 17 9.462 4.310 -3.234 1.00 0.00 N ATOM 242 CD2 HIS A 17 11.021 3.406 -2.005 1.00 0.00 C ATOM 243 CE1 HIS A 17 10.268 5.282 -2.855 1.00 0.00 C ATOM 244 NE2 HIS A 17 11.223 4.760 -2.107 1.00 0.00 N ATOM 0 H HIS A 17 7.299 -0.105 -1.381 1.00 0.00 H new ATOM 0 HA HIS A 17 7.856 2.047 -1.330 1.00 0.00 H new ATOM 0 HB2 HIS A 17 9.841 0.995 -2.555 1.00 0.00 H new ATOM 0 HB3 HIS A 17 9.148 1.629 -4.035 1.00 0.00 H new ATOM 0 HD1 HIS A 17 8.635 4.427 -3.820 1.00 0.00 H new ATOM 0 HD2 HIS A 17 11.636 2.706 -1.458 1.00 0.00 H new ATOM 0 HE1 HIS A 17 10.165 6.326 -3.112 1.00 0.00 H new ATOM 252 N VAL A 18 5.546 2.327 -2.759 1.00 0.00 N ATOM 253 CA VAL A 18 4.471 3.092 -3.343 1.00 0.00 C ATOM 254 C VAL A 18 3.982 4.127 -2.337 1.00 0.00 C ATOM 255 O VAL A 18 3.768 5.290 -2.667 1.00 0.00 O ATOM 256 CB VAL A 18 3.312 2.183 -3.783 1.00 0.00 C ATOM 257 CG1 VAL A 18 2.098 3.013 -4.134 1.00 0.00 C ATOM 258 CG2 VAL A 18 3.734 1.325 -4.964 1.00 0.00 C ATOM 0 H VAL A 18 5.245 1.626 -2.082 1.00 0.00 H new ATOM 0 HA VAL A 18 4.848 3.597 -4.232 1.00 0.00 H new ATOM 0 HB VAL A 18 3.050 1.524 -2.955 1.00 0.00 H new ATOM 0 HG11 VAL A 18 1.285 2.356 -4.444 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.787 3.589 -3.263 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.345 3.693 -4.949 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.904 0.686 -5.265 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.018 1.968 -5.797 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.583 0.705 -4.678 1.00 0.00 H new ATOM 268 N CYS A 19 3.834 3.688 -1.097 1.00 0.00 N ATOM 269 CA CYS A 19 3.394 4.563 -0.021 1.00 0.00 C ATOM 270 C CYS A 19 4.595 5.229 0.641 1.00 0.00 C ATOM 271 O CYS A 19 5.726 4.750 0.506 1.00 0.00 O ATOM 272 CB CYS A 19 2.601 3.763 1.012 1.00 0.00 C ATOM 273 SG CYS A 19 1.924 4.758 2.378 1.00 0.00 S ATOM 0 H CYS A 19 4.013 2.726 -0.810 1.00 0.00 H new ATOM 0 HA CYS A 19 2.751 5.338 -0.438 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.779 3.255 0.507 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.247 2.989 1.428 1.00 0.00 H new TER 278 CYS A 19