USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, 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 16 HYP H : A 16 HYP N : A 15 ASN C :(H bumps) USER MOD Set 1.1: A 4 CGUOE22 : rot 151:sc= 0.2 USER MOD Set 1.2: A 7 SER OG : rot 98:sc= 1.22 USER MOD Single : A 1 ILE N :NH3+ 142:sc= -0.0215 (180deg=-0.236) USER MOD Single : A 4 CGUOE12 : rot 178:sc= 1.06 USER MOD Single : A 8 ASN : amide:sc= 0.159 K(o=0.16,f=-7.6!) USER MOD Single : A 14 ASN : amide:sc= 0.1 X(o=0.1,f=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HYP OD1 : rot 146:sc= 0.853 USER MOD Single : A 17 HIS : no HD1:sc= -0.398 X(o=-0.4,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -11.600 -3.599 7.115 1.00 0.00 N ATOM 2 CA ILE A 1 -10.291 -3.096 6.727 1.00 0.00 C ATOM 3 C ILE A 1 -10.437 -1.918 5.763 1.00 0.00 C ATOM 4 O ILE A 1 -11.303 -1.922 4.889 1.00 0.00 O ATOM 5 CB ILE A 1 -9.422 -4.211 6.089 1.00 0.00 C ATOM 6 CG1 ILE A 1 -8.036 -3.671 5.711 1.00 0.00 C ATOM 7 CG2 ILE A 1 -10.116 -4.813 4.873 1.00 0.00 C ATOM 8 CD1 ILE A 1 -7.089 -4.727 5.180 1.00 0.00 C ATOM 0 H1 ILE A 1 -11.567 -4.636 7.183 1.00 0.00 H new ATOM 0 H2 ILE A 1 -11.866 -3.200 8.038 1.00 0.00 H new ATOM 0 H3 ILE A 1 -12.304 -3.321 6.402 1.00 0.00 H new ATOM 0 HA ILE A 1 -9.785 -2.753 7.629 1.00 0.00 H new ATOM 0 HB ILE A 1 -9.290 -5.001 6.829 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -8.154 -2.891 4.958 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -7.588 -3.203 6.588 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -9.487 -5.592 4.444 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -11.071 -5.243 5.175 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -10.288 -4.035 4.130 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -6.131 -4.267 4.935 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -6.939 -5.496 5.938 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -7.514 -5.179 4.284 1.00 0.00 H new ATOM 20 N ARG A 2 -9.593 -0.908 5.940 1.00 0.00 N ATOM 21 CA ARG A 2 -9.620 0.274 5.098 1.00 0.00 C ATOM 22 C ARG A 2 -9.098 -0.052 3.707 1.00 0.00 C ATOM 23 O ARG A 2 -7.996 -0.584 3.573 1.00 0.00 O ATOM 24 CB ARG A 2 -8.754 1.383 5.709 1.00 0.00 C ATOM 25 CG ARG A 2 -8.719 2.663 4.880 1.00 0.00 C ATOM 26 CD ARG A 2 -7.406 3.416 5.057 1.00 0.00 C ATOM 27 NE ARG A 2 -7.132 3.746 6.459 1.00 0.00 N ATOM 28 CZ ARG A 2 -6.032 4.386 6.870 1.00 0.00 C ATOM 29 NH1 ARG A 2 -5.129 4.803 5.990 1.00 0.00 N ATOM 30 NH2 ARG A 2 -5.842 4.620 8.166 1.00 0.00 N ATOM 0 H ARG A 2 -8.877 -0.888 6.666 1.00 0.00 H new ATOM 0 HA ARG A 2 -10.653 0.615 5.027 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -9.129 1.617 6.706 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -7.736 1.012 5.830 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -8.858 2.418 3.827 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -9.549 3.307 5.170 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.589 2.812 4.663 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.436 4.334 4.470 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.819 3.472 7.161 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.272 4.636 4.994 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.292 5.291 6.310 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -6.536 4.311 8.847 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.003 5.108 8.478 1.00 0.00 H new ATOM 44 N ASP A 3 -9.868 0.288 2.682 1.00 0.00 N ATOM 45 CA ASP A 3 -9.433 0.050 1.312 1.00 0.00 C ATOM 46 C ASP A 3 -8.307 1.023 0.998 1.00 0.00 C ATOM 47 O ASP A 3 -8.508 2.240 1.018 1.00 0.00 O ATOM 48 CB ASP A 3 -10.590 0.228 0.326 1.00 0.00 C ATOM 49 CG ASP A 3 -10.243 -0.252 -1.073 1.00 0.00 C ATOM 50 OD1 ASP A 3 -9.140 -0.813 -1.258 1.00 0.00 O ATOM 51 OD2 ASP A 3 -11.083 -0.083 -1.982 1.00 0.00 O ATOM 0 H ASP A 3 -10.786 0.724 2.770 1.00 0.00 H new ATOM 0 HA ASP A 3 -9.082 -0.977 1.212 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -11.460 -0.320 0.689 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -10.870 1.281 0.286 1.00 0.00 H new HETATM 56 N CGU A 4 -7.122 0.479 0.763 1.00 0.00 N HETATM 57 CA CGU A 4 -5.935 1.277 0.494 1.00 0.00 C HETATM 58 C CGU A 4 -4.790 0.370 0.085 1.00 0.00 C HETATM 59 O CGU A 4 -4.760 -0.803 0.450 1.00 0.00 O HETATM 60 CB CGU A 4 -5.519 2.042 1.758 1.00 0.00 C HETATM 61 CG CGU A 4 -5.167 3.509 1.546 1.00 0.00 C HETATM 62 CD1 CGU A 4 -4.361 3.695 0.266 1.00 0.00 C HETATM 63 CD2 CGU A 4 -4.597 4.058 2.841 1.00 0.00 C HETATM 64 OE11 CGU A 4 -4.972 3.945 -0.792 1.00 0.00 O HETATM 65 OE12 CGU A 4 -3.121 3.552 0.307 1.00 0.00 O HETATM 66 OE21 CGU A 4 -5.141 5.055 3.358 1.00 0.00 O HETATM 67 OE22 CGU A 4 -3.633 3.460 3.371 1.00 0.00 O HETATM 0 HE22 CGU A 4 -3.086 4.101 3.872 1.00 0.00 H new HETATM 0 HE12 CGU A 4 -2.749 3.665 -0.592 1.00 0.00 H new HETATM 0 HG CGU A 4 -6.040 4.130 1.348 1.00 0.00 H new HETATM 0 HB3 CGU A 4 -6.331 1.981 2.483 1.00 0.00 H new HETATM 0 HB2 CGU A 4 -4.659 1.539 2.200 1.00 0.00 H new HETATM 0 HA CGU A 4 -6.163 1.980 -0.307 1.00 0.00 H new HETATM 0 H CGU A 4 -7.088 -0.535 0.663 1.00 0.00 H new ATOM 73 N CYS A 5 -3.837 0.920 -0.642 1.00 0.00 N ATOM 74 CA CYS A 5 -2.675 0.164 -1.057 1.00 0.00 C ATOM 75 C CYS A 5 -1.580 0.298 -0.004 1.00 0.00 C ATOM 76 O CYS A 5 -0.802 -0.630 0.226 1.00 0.00 O ATOM 77 CB CYS A 5 -2.167 0.638 -2.417 1.00 0.00 C ATOM 78 SG CYS A 5 -0.827 -0.395 -3.103 1.00 0.00 S ATOM 0 H CYS A 5 -3.846 1.890 -0.957 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.957 -0.884 -1.156 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.999 0.652 -3.121 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.811 1.664 -2.324 1.00 0.00 H new ATOM 83 N CYS A 6 -1.534 1.461 0.643 1.00 0.00 N ATOM 84 CA CYS A 6 -0.547 1.728 1.679 1.00 0.00 C ATOM 85 C CYS A 6 -0.804 0.831 2.877 1.00 0.00 C ATOM 86 O CYS A 6 0.083 0.093 3.319 1.00 0.00 O ATOM 87 CB CYS A 6 -0.600 3.197 2.107 1.00 0.00 C ATOM 88 SG CYS A 6 0.868 3.757 3.034 1.00 0.00 S ATOM 0 H CYS A 6 -2.174 2.235 0.464 1.00 0.00 H new ATOM 0 HA CYS A 6 0.445 1.520 1.278 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.715 3.819 1.219 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.486 3.353 2.722 1.00 0.00 H new ATOM 93 N SER A 7 -2.029 0.884 3.384 1.00 0.00 N ATOM 94 CA SER A 7 -2.431 0.071 4.522 1.00 0.00 C ATOM 95 C SER A 7 -2.869 -1.319 4.058 1.00 0.00 C ATOM 96 O SER A 7 -3.895 -1.841 4.496 1.00 0.00 O ATOM 97 CB SER A 7 -3.569 0.759 5.279 1.00 0.00 C ATOM 98 OG SER A 7 -3.222 2.092 5.622 1.00 0.00 O ATOM 0 H SER A 7 -2.766 1.488 3.020 1.00 0.00 H new ATOM 0 HA SER A 7 -1.578 -0.042 5.191 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.470 0.761 4.665 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.801 0.196 6.183 1.00 0.00 H new ATOM 0 HG SER A 7 -3.603 2.709 4.963 1.00 0.00 H new ATOM 104 N ASN A 8 -2.090 -1.913 3.163 1.00 0.00 N ATOM 105 CA ASN A 8 -2.406 -3.231 2.637 1.00 0.00 C ATOM 106 C ASN A 8 -1.135 -4.031 2.410 1.00 0.00 C ATOM 107 O ASN A 8 -0.288 -3.644 1.607 1.00 0.00 O ATOM 108 CB ASN A 8 -3.159 -3.100 1.315 1.00 0.00 C ATOM 109 CG ASN A 8 -3.840 -4.384 0.884 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.191 -5.406 0.668 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.155 -4.331 0.743 1.00 0.00 N ATOM 0 H ASN A 8 -1.236 -1.502 2.787 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.031 -3.749 3.364 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.908 -2.313 1.407 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.462 -2.787 0.537 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.670 -5.159 0.444 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.654 -3.462 0.933 1.00 0.00 H new ATOM 118 N PRO A 9 -0.986 -5.161 3.111 1.00 0.00 N ATOM 119 CA PRO A 9 0.191 -6.019 2.976 1.00 0.00 C ATOM 120 C PRO A 9 0.313 -6.597 1.569 1.00 0.00 C ATOM 121 O PRO A 9 1.393 -6.606 0.984 1.00 0.00 O ATOM 122 CB PRO A 9 -0.051 -7.141 3.996 1.00 0.00 C ATOM 123 CG PRO A 9 -1.108 -6.622 4.911 1.00 0.00 C ATOM 124 CD PRO A 9 -1.949 -5.692 4.087 1.00 0.00 C ATOM 0 HA PRO A 9 1.117 -5.470 3.150 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.374 -8.058 3.503 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.861 -7.378 4.544 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.709 -7.437 5.315 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.667 -6.100 5.760 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.772 -6.215 3.600 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.389 -4.900 4.693 1.00 0.00 H new ATOM 132 N ALA A 10 -0.807 -7.071 1.033 1.00 0.00 N ATOM 133 CA ALA A 10 -0.837 -7.652 -0.303 1.00 0.00 C ATOM 134 C ALA A 10 -0.438 -6.631 -1.362 1.00 0.00 C ATOM 135 O ALA A 10 0.374 -6.924 -2.239 1.00 0.00 O ATOM 136 CB ALA A 10 -2.215 -8.223 -0.603 1.00 0.00 C ATOM 0 H ALA A 10 -1.710 -7.064 1.507 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.109 -8.462 -0.332 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.220 -8.653 -1.605 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.455 -8.997 0.126 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.959 -7.428 -0.545 1.00 0.00 H new ATOM 142 N CYS A 11 -1.004 -5.432 -1.282 1.00 0.00 N ATOM 143 CA CYS A 11 -0.685 -4.386 -2.247 1.00 0.00 C ATOM 144 C CYS A 11 0.772 -3.966 -2.097 1.00 0.00 C ATOM 145 O CYS A 11 1.461 -3.743 -3.085 1.00 0.00 O ATOM 146 CB CYS A 11 -1.607 -3.174 -2.082 1.00 0.00 C ATOM 147 SG CYS A 11 -1.748 -2.142 -3.584 1.00 0.00 S ATOM 0 H CYS A 11 -1.679 -5.162 -0.567 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.841 -4.789 -3.248 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.600 -3.521 -1.797 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.238 -2.557 -1.263 1.00 0.00 H new ATOM 152 N ARG A 12 1.226 -3.876 -0.851 1.00 0.00 N ATOM 153 CA ARG A 12 2.603 -3.491 -0.545 1.00 0.00 C ATOM 154 C ARG A 12 3.600 -4.486 -1.142 1.00 0.00 C ATOM 155 O ARG A 12 4.654 -4.093 -1.634 1.00 0.00 O ATOM 156 CB ARG A 12 2.788 -3.409 0.971 1.00 0.00 C ATOM 157 CG ARG A 12 3.902 -2.476 1.409 1.00 0.00 C ATOM 158 CD ARG A 12 4.032 -2.453 2.925 1.00 0.00 C ATOM 159 NE ARG A 12 4.895 -1.365 3.391 1.00 0.00 N ATOM 160 CZ ARG A 12 4.534 -0.077 3.415 1.00 0.00 C ATOM 161 NH1 ARG A 12 3.297 0.283 3.080 1.00 0.00 N ATOM 162 NH2 ARG A 12 5.405 0.849 3.804 1.00 0.00 N ATOM 0 H ARG A 12 0.655 -4.066 -0.028 1.00 0.00 H new ATOM 0 HA ARG A 12 2.795 -2.515 -0.990 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.853 -3.079 1.423 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.993 -4.408 1.356 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.845 -2.796 0.965 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.703 -1.469 1.043 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.043 -2.346 3.371 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.435 -3.406 3.268 1.00 0.00 H new ATOM 0 HE ARG A 12 5.831 -1.605 3.718 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.617 -0.425 2.803 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.029 1.267 3.101 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.347 0.577 4.084 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.131 1.831 3.823 1.00 0.00 H new ATOM 176 N VAL A 13 3.264 -5.772 -1.094 1.00 0.00 N ATOM 177 CA VAL A 13 4.141 -6.806 -1.640 1.00 0.00 C ATOM 178 C VAL A 13 4.187 -6.732 -3.166 1.00 0.00 C ATOM 179 O VAL A 13 5.261 -6.763 -3.766 1.00 0.00 O ATOM 180 CB VAL A 13 3.701 -8.223 -1.201 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.518 -9.296 -1.911 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.831 -8.378 0.307 1.00 0.00 C ATOM 0 H VAL A 13 2.397 -6.122 -0.686 1.00 0.00 H new ATOM 0 HA VAL A 13 5.138 -6.619 -1.242 1.00 0.00 H new ATOM 0 HB VAL A 13 2.655 -8.350 -1.480 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.187 -10.282 -1.583 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.379 -9.206 -2.988 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.573 -9.169 -1.670 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.517 -9.380 0.598 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.869 -8.223 0.601 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.200 -7.642 0.804 1.00 0.00 H new ATOM 192 N ASN A 14 3.015 -6.625 -3.782 1.00 0.00 N ATOM 193 CA ASN A 14 2.913 -6.539 -5.238 1.00 0.00 C ATOM 194 C ASN A 14 3.514 -5.241 -5.747 1.00 0.00 C ATOM 195 O ASN A 14 4.290 -5.234 -6.701 1.00 0.00 O ATOM 196 CB ASN A 14 1.456 -6.625 -5.678 1.00 0.00 C ATOM 197 CG ASN A 14 0.890 -8.029 -5.574 1.00 0.00 C ATOM 198 OD1 ASN A 14 1.347 -8.946 -6.249 1.00 0.00 O ATOM 199 ND2 ASN A 14 -0.108 -8.208 -4.723 1.00 0.00 N ATOM 0 H ASN A 14 2.119 -6.596 -3.296 1.00 0.00 H new ATOM 0 HA ASN A 14 3.468 -7.377 -5.659 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.857 -5.951 -5.066 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.372 -6.280 -6.709 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.524 -9.133 -4.612 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.461 -7.421 -4.179 1.00 0.00 H new ATOM 206 N ASN A 15 3.162 -4.146 -5.090 1.00 0.00 N ATOM 207 CA ASN A 15 3.677 -2.831 -5.455 1.00 0.00 C ATOM 208 C ASN A 15 4.451 -2.232 -4.283 1.00 0.00 C ATOM 209 O ASN A 15 3.860 -1.693 -3.343 1.00 0.00 O ATOM 210 CB ASN A 15 2.536 -1.888 -5.854 1.00 0.00 C ATOM 211 CG ASN A 15 1.662 -2.440 -6.963 1.00 0.00 C ATOM 212 OD1 ASN A 15 2.126 -2.697 -8.072 1.00 0.00 O ATOM 213 ND2 ASN A 15 0.380 -2.616 -6.671 1.00 0.00 N ATOM 0 H ASN A 15 2.519 -4.140 -4.298 1.00 0.00 H new ATOM 0 HA ASN A 15 4.343 -2.950 -6.310 1.00 0.00 H new ATOM 0 HB2 ASN A 15 1.917 -1.687 -4.979 1.00 0.00 H new ATOM 0 HB3 ASN A 15 2.957 -0.934 -6.173 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -0.259 -2.977 -7.379 1.00 0.00 H new ATOM 0 HD22 ASN A 15 0.034 -2.391 -5.738 1.00 0.00 H new HETATM 220 N HYP A 16 5.789 -2.329 -4.310 1.00 0.00 N HETATM 221 CA HYP A 16 6.623 -1.805 -3.237 1.00 0.00 C HETATM 222 C HYP A 16 6.996 -0.340 -3.432 1.00 0.00 C HETATM 223 O HYP A 16 7.065 0.152 -4.556 1.00 0.00 O HETATM 224 CB HYP A 16 7.879 -2.679 -3.299 1.00 0.00 C HETATM 225 CG HYP A 16 7.471 -3.929 -4.016 1.00 0.00 C HETATM 226 CD HYP A 16 6.094 -3.737 -4.583 1.00 0.00 C HETATM 227 OD1 HYP A 16 7.439 -5.035 -3.139 1.00 0.00 O HETATM 0 HD23 HYP A 16 5.371 -4.401 -4.109 1.00 0.00 H new HETATM 0 HD22 HYP A 16 6.069 -3.950 -5.652 1.00 0.00 H new HETATM 0 HG HYP A 16 8.199 -4.124 -4.804 1.00 0.00 H new HETATM 0 HD1 HYP A 16 6.723 -5.647 -3.410 1.00 0.00 H new HETATM 0 HB3 HYP A 16 8.684 -2.170 -3.828 1.00 0.00 H new HETATM 0 HB2 HYP A 16 8.248 -2.905 -2.299 1.00 0.00 H new HETATM 0 HA HYP A 16 6.102 -1.837 -2.280 1.00 0.00 H new ATOM 235 N HIS A 17 7.258 0.335 -2.314 1.00 0.00 N ATOM 236 CA HIS A 17 7.656 1.742 -2.305 1.00 0.00 C ATOM 237 C HIS A 17 6.575 2.633 -2.900 1.00 0.00 C ATOM 238 O HIS A 17 6.857 3.663 -3.507 1.00 0.00 O ATOM 239 CB HIS A 17 8.994 1.914 -3.040 1.00 0.00 C ATOM 240 CG HIS A 17 9.649 3.258 -2.870 1.00 0.00 C ATOM 241 ND1 HIS A 17 10.733 3.663 -3.625 1.00 0.00 N ATOM 242 CD2 HIS A 17 9.387 4.281 -2.018 1.00 0.00 C ATOM 243 CE1 HIS A 17 11.105 4.872 -3.244 1.00 0.00 C ATOM 244 NE2 HIS A 17 10.305 5.269 -2.273 1.00 0.00 N ATOM 0 H HIS A 17 7.200 -0.081 -1.384 1.00 0.00 H new ATOM 0 HA HIS A 17 7.788 2.055 -1.269 1.00 0.00 H new ATOM 0 HB2 HIS A 17 9.683 1.145 -2.692 1.00 0.00 H new ATOM 0 HB3 HIS A 17 8.832 1.739 -4.103 1.00 0.00 H new ATOM 0 HD2 HIS A 17 8.602 4.312 -1.277 1.00 0.00 H new ATOM 0 HE1 HIS A 17 11.925 5.440 -3.658 1.00 0.00 H new ATOM 0 HE2 HIS A 17 10.360 6.166 -1.790 1.00 0.00 H new ATOM 252 N VAL A 18 5.339 2.247 -2.681 1.00 0.00 N ATOM 253 CA VAL A 18 4.217 3.023 -3.152 1.00 0.00 C ATOM 254 C VAL A 18 3.875 4.101 -2.128 1.00 0.00 C ATOM 255 O VAL A 18 3.671 5.264 -2.465 1.00 0.00 O ATOM 256 CB VAL A 18 2.993 2.127 -3.407 1.00 0.00 C ATOM 257 CG1 VAL A 18 1.735 2.962 -3.494 1.00 0.00 C ATOM 258 CG2 VAL A 18 3.187 1.320 -4.678 1.00 0.00 C ATOM 0 H VAL A 18 5.086 1.397 -2.178 1.00 0.00 H new ATOM 0 HA VAL A 18 4.492 3.493 -4.096 1.00 0.00 H new ATOM 0 HB VAL A 18 2.888 1.436 -2.571 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.879 2.312 -3.675 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.590 3.501 -2.558 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.828 3.676 -4.313 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.313 0.690 -4.846 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.315 1.997 -5.523 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.073 0.692 -4.579 1.00 0.00 H new ATOM 268 N CYS A 19 3.823 3.694 -0.870 1.00 0.00 N ATOM 269 CA CYS A 19 3.511 4.604 0.221 1.00 0.00 C ATOM 270 C CYS A 19 4.170 4.139 1.513 1.00 0.00 C ATOM 271 O CYS A 19 4.577 2.976 1.629 1.00 0.00 O ATOM 272 CB CYS A 19 1.998 4.696 0.403 1.00 0.00 C ATOM 273 SG CYS A 19 1.479 5.394 2.001 1.00 0.00 S ATOM 0 H CYS A 19 3.994 2.732 -0.577 1.00 0.00 H new ATOM 0 HA CYS A 19 3.901 5.592 -0.026 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.584 5.307 -0.399 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.570 3.699 0.299 1.00 0.00 H new TER 278 CYS A 19