USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=6 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 -130:sc= -0.225 USER MOD Set 1.2: A 8 ASN : amide:sc= 1.06 K(o=0.84,f=-7.5!) USER MOD Single : A 1 ILE N :NH3+ -165:sc= -0.242 (180deg=-0.857) USER MOD Single : A 4 CGUOE22 : rot 167:sc= -0.0309 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc=-0.000893 X(o=-0.00089,f=0.086) USER MOD Single : A 15 ASN : amide:sc=-5.42e-05 X(o=-5.4e-05,f=0) USER MOD Single : A 16 HYP OD1 : rot 146:sc= 0.892 USER MOD Single : A 17 HIS : no HE2:sc= 0.564 K(o=0.56,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -2.467 5.499 -6.082 1.00 0.00 N ATOM 2 CA ILE A 1 -3.051 4.441 -5.265 1.00 0.00 C ATOM 3 C ILE A 1 -2.400 4.431 -3.882 1.00 0.00 C ATOM 4 O ILE A 1 -1.898 3.414 -3.409 1.00 0.00 O ATOM 5 CB ILE A 1 -2.898 3.050 -5.934 1.00 0.00 C ATOM 6 CG1 ILE A 1 -3.268 3.125 -7.422 1.00 0.00 C ATOM 7 CG2 ILE A 1 -3.770 2.014 -5.230 1.00 0.00 C ATOM 8 CD1 ILE A 1 -4.705 3.535 -7.680 1.00 0.00 C ATOM 0 H1 ILE A 1 -3.071 5.670 -6.911 1.00 0.00 H new ATOM 0 H2 ILE A 1 -2.394 6.371 -5.520 1.00 0.00 H new ATOM 0 H3 ILE A 1 -1.519 5.211 -6.398 1.00 0.00 H new ATOM 0 HA ILE A 1 -4.117 4.646 -5.165 1.00 0.00 H new ATOM 0 HB ILE A 1 -1.855 2.745 -5.846 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -2.604 3.835 -7.916 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -3.091 2.152 -7.879 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -3.648 1.046 -5.715 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -3.471 1.937 -4.185 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -4.815 2.319 -5.287 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -4.888 3.565 -8.754 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -5.378 2.813 -7.217 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -4.884 4.522 -7.254 1.00 0.00 H new ATOM 20 N ARG A 2 -2.394 5.591 -3.244 1.00 0.00 N ATOM 21 CA ARG A 2 -1.808 5.734 -1.929 1.00 0.00 C ATOM 22 C ARG A 2 -2.722 5.122 -0.878 1.00 0.00 C ATOM 23 O ARG A 2 -2.277 4.384 0.003 1.00 0.00 O ATOM 24 CB ARG A 2 -1.556 7.211 -1.628 1.00 0.00 C ATOM 25 CG ARG A 2 -0.609 7.872 -2.614 1.00 0.00 C ATOM 26 CD ARG A 2 0.772 7.237 -2.567 1.00 0.00 C ATOM 27 NE ARG A 2 1.620 7.661 -3.684 1.00 0.00 N ATOM 28 CZ ARG A 2 1.465 7.246 -4.946 1.00 0.00 C ATOM 29 NH1 ARG A 2 0.519 6.363 -5.254 1.00 0.00 N ATOM 30 NH2 ARG A 2 2.272 7.704 -5.898 1.00 0.00 N ATOM 0 H ARG A 2 -2.792 6.450 -3.623 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.855 5.206 -1.905 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.507 7.744 -1.636 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.146 7.305 -0.622 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -1.015 7.789 -3.622 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.530 8.935 -2.388 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.257 7.498 -1.627 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.671 6.152 -2.583 1.00 0.00 H new ATOM 0 HE ARG A 2 2.377 8.315 -3.486 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -0.094 5.998 -4.525 1.00 0.00 H new ATOM 0 HH12 ARG A 2 0.407 6.051 -6.219 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.008 8.371 -5.665 1.00 0.00 H new ATOM 0 HH22 ARG A 2 2.155 7.389 -6.861 1.00 0.00 H new ATOM 44 N ASP A 3 -4.002 5.438 -0.993 1.00 0.00 N ATOM 45 CA ASP A 3 -5.018 4.942 -0.080 1.00 0.00 C ATOM 46 C ASP A 3 -5.160 3.432 -0.191 1.00 0.00 C ATOM 47 O ASP A 3 -4.971 2.867 -1.271 1.00 0.00 O ATOM 48 CB ASP A 3 -6.355 5.613 -0.382 1.00 0.00 C ATOM 49 CG ASP A 3 -6.288 7.117 -0.223 1.00 0.00 C ATOM 50 OD1 ASP A 3 -6.159 7.586 0.925 1.00 0.00 O ATOM 51 OD2 ASP A 3 -6.329 7.820 -1.253 1.00 0.00 O ATOM 0 H ASP A 3 -4.366 6.048 -1.725 1.00 0.00 H new ATOM 0 HA ASP A 3 -4.712 5.182 0.938 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -6.660 5.370 -1.400 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -7.119 5.212 0.284 1.00 0.00 H new HETATM 56 N CGU A 4 -5.487 2.801 0.940 1.00 0.00 N HETATM 57 CA CGU A 4 -5.671 1.348 1.040 1.00 0.00 C HETATM 58 C CGU A 4 -4.366 0.580 0.843 1.00 0.00 C HETATM 59 O CGU A 4 -3.903 -0.089 1.760 1.00 0.00 O HETATM 60 CB CGU A 4 -6.719 0.850 0.040 1.00 0.00 C HETATM 61 CG CGU A 4 -7.545 -0.316 0.554 1.00 0.00 C HETATM 62 CD1 CGU A 4 -6.812 -1.624 0.279 1.00 0.00 C HETATM 63 CD2 CGU A 4 -8.982 -0.174 0.074 1.00 0.00 C HETATM 64 OE11 CGU A 4 -6.840 -2.522 1.149 1.00 0.00 O HETATM 65 OE12 CGU A 4 -6.174 -1.744 -0.792 1.00 0.00 O HETATM 66 OE21 CGU A 4 -9.906 -0.523 0.843 1.00 0.00 O HETATM 67 OE22 CGU A 4 -9.187 0.319 -1.057 1.00 0.00 O HETATM 0 HE22 CGU A 4 -10.118 0.160 -1.320 1.00 0.00 H new HETATM 0 HE12 CGU A 4 -6.425 -2.584 -1.230 1.00 0.00 H new HETATM 0 HG CGU A 4 -7.650 -0.320 1.639 1.00 0.00 H new HETATM 0 HB3 CGU A 4 -7.387 1.673 -0.214 1.00 0.00 H new HETATM 0 HB2 CGU A 4 -6.217 0.551 -0.880 1.00 0.00 H new HETATM 0 HA CGU A 4 -6.024 1.155 2.053 1.00 0.00 H new ATOM 73 N CYS A 5 -3.786 0.684 -0.349 1.00 0.00 N ATOM 74 CA CYS A 5 -2.541 -0.007 -0.695 1.00 0.00 C ATOM 75 C CYS A 5 -1.441 0.263 0.329 1.00 0.00 C ATOM 76 O CYS A 5 -0.557 -0.567 0.541 1.00 0.00 O ATOM 77 CB CYS A 5 -2.078 0.414 -2.093 1.00 0.00 C ATOM 78 SG CYS A 5 -0.622 -0.495 -2.710 1.00 0.00 S ATOM 0 H CYS A 5 -4.165 1.251 -1.107 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.742 -1.078 -0.688 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.902 0.274 -2.793 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.848 1.479 -2.081 1.00 0.00 H new ATOM 83 N CYS A 6 -1.510 1.422 0.969 1.00 0.00 N ATOM 84 CA CYS A 6 -0.533 1.798 1.979 1.00 0.00 C ATOM 85 C CYS A 6 -0.555 0.798 3.133 1.00 0.00 C ATOM 86 O CYS A 6 0.489 0.370 3.631 1.00 0.00 O ATOM 87 CB CYS A 6 -0.846 3.199 2.500 1.00 0.00 C ATOM 88 SG CYS A 6 0.565 4.040 3.289 1.00 0.00 S ATOM 0 H CYS A 6 -2.236 2.120 0.805 1.00 0.00 H new ATOM 0 HA CYS A 6 0.460 1.793 1.530 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.201 3.811 1.671 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.662 3.132 3.219 1.00 0.00 H new ATOM 93 N SER A 7 -1.759 0.431 3.543 1.00 0.00 N ATOM 94 CA SER A 7 -1.953 -0.517 4.628 1.00 0.00 C ATOM 95 C SER A 7 -2.039 -1.950 4.100 1.00 0.00 C ATOM 96 O SER A 7 -1.565 -2.886 4.749 1.00 0.00 O ATOM 97 CB SER A 7 -3.226 -0.160 5.394 1.00 0.00 C ATOM 98 OG SER A 7 -3.234 1.216 5.742 1.00 0.00 O ATOM 0 H SER A 7 -2.626 0.780 3.135 1.00 0.00 H new ATOM 0 HA SER A 7 -1.095 -0.459 5.298 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.100 -0.391 4.785 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.296 -0.768 6.296 1.00 0.00 H new ATOM 0 HG SER A 7 -4.058 1.425 6.230 1.00 0.00 H new ATOM 104 N ASN A 8 -2.665 -2.101 2.934 1.00 0.00 N ATOM 105 CA ASN A 8 -2.856 -3.403 2.293 1.00 0.00 C ATOM 106 C ASN A 8 -1.540 -4.154 2.152 1.00 0.00 C ATOM 107 O ASN A 8 -0.622 -3.697 1.473 1.00 0.00 O ATOM 108 CB ASN A 8 -3.482 -3.212 0.908 1.00 0.00 C ATOM 109 CG ASN A 8 -4.025 -4.501 0.319 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.281 -5.451 0.067 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.325 -4.539 0.086 1.00 0.00 N ATOM 0 H ASN A 8 -3.056 -1.322 2.405 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.520 -3.992 2.926 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.289 -2.483 0.978 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.735 -2.797 0.232 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.747 -5.376 -0.317 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.907 -3.731 0.309 1.00 0.00 H new ATOM 118 N PRO A 9 -1.433 -5.324 2.794 1.00 0.00 N ATOM 119 CA PRO A 9 -0.223 -6.141 2.741 1.00 0.00 C ATOM 120 C PRO A 9 0.048 -6.695 1.346 1.00 0.00 C ATOM 121 O PRO A 9 1.178 -6.662 0.873 1.00 0.00 O ATOM 122 CB PRO A 9 -0.506 -7.278 3.729 1.00 0.00 C ATOM 123 CG PRO A 9 -1.992 -7.340 3.837 1.00 0.00 C ATOM 124 CD PRO A 9 -2.485 -5.936 3.625 1.00 0.00 C ATOM 0 HA PRO A 9 0.665 -5.560 2.990 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.097 -8.223 3.370 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.048 -7.081 4.698 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.409 -8.016 3.091 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.296 -7.716 4.814 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.452 -5.922 3.123 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.609 -5.407 4.570 1.00 0.00 H new ATOM 132 N ALA A 10 -0.995 -7.201 0.694 1.00 0.00 N ATOM 133 CA ALA A 10 -0.865 -7.768 -0.643 1.00 0.00 C ATOM 134 C ALA A 10 -0.389 -6.727 -1.649 1.00 0.00 C ATOM 135 O ALA A 10 0.570 -6.956 -2.382 1.00 0.00 O ATOM 136 CB ALA A 10 -2.187 -8.373 -1.090 1.00 0.00 C ATOM 0 H ALA A 10 -1.942 -7.229 1.072 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.112 -8.554 -0.600 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.076 -8.793 -2.090 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.480 -9.161 -0.396 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.955 -7.599 -1.105 1.00 0.00 H new ATOM 142 N CYS A 11 -1.056 -5.580 -1.676 1.00 0.00 N ATOM 143 CA CYS A 11 -0.687 -4.511 -2.597 1.00 0.00 C ATOM 144 C CYS A 11 0.731 -4.031 -2.314 1.00 0.00 C ATOM 145 O CYS A 11 1.515 -3.812 -3.233 1.00 0.00 O ATOM 146 CB CYS A 11 -1.670 -3.340 -2.493 1.00 0.00 C ATOM 147 SG CYS A 11 -1.421 -2.044 -3.752 1.00 0.00 S ATOM 0 H CYS A 11 -1.851 -5.366 -1.074 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.729 -4.908 -3.611 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.686 -3.724 -2.579 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.581 -2.892 -1.503 1.00 0.00 H new ATOM 152 N ARG A 12 1.044 -3.879 -1.034 1.00 0.00 N ATOM 153 CA ARG A 12 2.362 -3.426 -0.595 1.00 0.00 C ATOM 154 C ARG A 12 3.463 -4.410 -0.996 1.00 0.00 C ATOM 155 O ARG A 12 4.569 -3.999 -1.337 1.00 0.00 O ATOM 156 CB ARG A 12 2.339 -3.230 0.919 1.00 0.00 C ATOM 157 CG ARG A 12 3.441 -2.339 1.457 1.00 0.00 C ATOM 158 CD ARG A 12 3.082 -1.829 2.843 1.00 0.00 C ATOM 159 NE ARG A 12 2.882 -2.923 3.794 1.00 0.00 N ATOM 160 CZ ARG A 12 2.193 -2.806 4.931 1.00 0.00 C ATOM 161 NH1 ARG A 12 1.552 -1.676 5.212 1.00 0.00 N ATOM 162 NH2 ARG A 12 2.117 -3.834 5.773 1.00 0.00 N ATOM 0 H ARG A 12 0.394 -4.065 -0.270 1.00 0.00 H new ATOM 0 HA ARG A 12 2.589 -2.480 -1.087 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.376 -2.806 1.203 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.411 -4.206 1.400 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.378 -2.894 1.498 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.599 -1.497 0.783 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.875 -1.174 3.205 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.174 -1.229 2.785 1.00 0.00 H new ATOM 0 HE ARG A 12 3.294 -3.830 3.575 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.586 -0.894 4.558 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.026 -1.591 6.082 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.586 -4.712 5.549 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.590 -3.744 6.642 1.00 0.00 H new ATOM 176 N VAL A 13 3.160 -5.705 -0.957 1.00 0.00 N ATOM 177 CA VAL A 13 4.140 -6.723 -1.328 1.00 0.00 C ATOM 178 C VAL A 13 4.363 -6.731 -2.839 1.00 0.00 C ATOM 179 O VAL A 13 5.502 -6.723 -3.307 1.00 0.00 O ATOM 180 CB VAL A 13 3.719 -8.135 -0.854 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.613 -9.209 -1.460 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.761 -8.220 0.664 1.00 0.00 C ATOM 0 H VAL A 13 2.251 -6.073 -0.675 1.00 0.00 H new ATOM 0 HA VAL A 13 5.072 -6.465 -0.826 1.00 0.00 H new ATOM 0 HB VAL A 13 2.698 -8.309 -1.193 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.293 -10.190 -1.109 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.541 -9.172 -2.547 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.646 -9.035 -1.159 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.462 -9.219 0.981 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.774 -8.017 1.012 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.077 -7.485 1.089 1.00 0.00 H new ATOM 192 N ASN A 14 3.270 -6.737 -3.593 1.00 0.00 N ATOM 193 CA ASN A 14 3.342 -6.739 -5.051 1.00 0.00 C ATOM 194 C ASN A 14 3.948 -5.446 -5.562 1.00 0.00 C ATOM 195 O ASN A 14 4.823 -5.455 -6.427 1.00 0.00 O ATOM 196 CB ASN A 14 1.956 -6.918 -5.660 1.00 0.00 C ATOM 197 CG ASN A 14 1.425 -8.334 -5.526 1.00 0.00 C ATOM 198 OD1 ASN A 14 1.255 -8.850 -4.424 1.00 0.00 O ATOM 199 ND2 ASN A 14 1.161 -8.975 -6.653 1.00 0.00 N ATOM 0 H ASN A 14 2.321 -6.741 -3.219 1.00 0.00 H new ATOM 0 HA ASN A 14 3.976 -7.574 -5.349 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.262 -6.229 -5.178 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.992 -6.648 -6.715 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.804 -9.930 -6.625 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.315 -8.514 -7.550 1.00 0.00 H new ATOM 206 N ASN A 15 3.488 -4.334 -5.008 1.00 0.00 N ATOM 207 CA ASN A 15 3.993 -3.021 -5.390 1.00 0.00 C ATOM 208 C ASN A 15 4.589 -2.320 -4.170 1.00 0.00 C ATOM 209 O ASN A 15 3.865 -1.763 -3.344 1.00 0.00 O ATOM 210 CB ASN A 15 2.874 -2.162 -5.989 1.00 0.00 C ATOM 211 CG ASN A 15 2.162 -2.833 -7.148 1.00 0.00 C ATOM 212 OD1 ASN A 15 2.761 -3.133 -8.177 1.00 0.00 O ATOM 213 ND2 ASN A 15 0.868 -3.070 -6.984 1.00 0.00 N ATOM 0 H ASN A 15 2.764 -4.314 -4.290 1.00 0.00 H new ATOM 0 HA ASN A 15 4.767 -3.155 -6.145 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.148 -1.929 -5.211 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.294 -1.215 -6.328 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.333 -3.517 -7.728 1.00 0.00 H new ATOM 0 HD22 ASN A 15 0.407 -2.805 -6.113 1.00 0.00 H new HETATM 220 N HYP A 16 5.923 -2.357 -4.026 1.00 0.00 N HETATM 221 CA HYP A 16 6.598 -1.743 -2.891 1.00 0.00 C HETATM 222 C HYP A 16 6.910 -0.265 -3.093 1.00 0.00 C HETATM 223 O HYP A 16 7.133 0.193 -4.212 1.00 0.00 O HETATM 224 CB HYP A 16 7.897 -2.541 -2.776 1.00 0.00 C HETATM 225 CG HYP A 16 7.627 -3.852 -3.446 1.00 0.00 C HETATM 226 CD HYP A 16 6.322 -3.760 -4.183 1.00 0.00 C HETATM 227 OD1 HYP A 16 7.529 -4.898 -2.502 1.00 0.00 O HETATM 0 HD23 HYP A 16 5.578 -4.436 -3.762 1.00 0.00 H new HETATM 0 HD22 HYP A 16 6.437 -4.027 -5.234 1.00 0.00 H new HETATM 0 HG HYP A 16 8.452 -4.066 -4.126 1.00 0.00 H new HETATM 0 HD1 HYP A 16 6.874 -5.558 -2.812 1.00 0.00 H new HETATM 0 HB3 HYP A 16 8.722 -2.017 -3.258 1.00 0.00 H new HETATM 0 HB2 HYP A 16 8.177 -2.685 -1.732 1.00 0.00 H new HETATM 0 HA HYP A 16 5.969 -1.771 -2.001 1.00 0.00 H new ATOM 235 N HIS A 17 6.946 0.458 -1.977 1.00 0.00 N ATOM 236 CA HIS A 17 7.253 1.884 -1.948 1.00 0.00 C ATOM 237 C HIS A 17 6.262 2.688 -2.780 1.00 0.00 C ATOM 238 O HIS A 17 6.588 3.736 -3.337 1.00 0.00 O ATOM 239 CB HIS A 17 8.702 2.114 -2.401 1.00 0.00 C ATOM 240 CG HIS A 17 9.295 3.437 -1.994 1.00 0.00 C ATOM 241 ND1 HIS A 17 8.824 4.654 -2.436 1.00 0.00 N ATOM 242 CD2 HIS A 17 10.338 3.721 -1.177 1.00 0.00 C ATOM 243 CE1 HIS A 17 9.547 5.626 -1.914 1.00 0.00 C ATOM 244 NE2 HIS A 17 10.473 5.086 -1.144 1.00 0.00 N ATOM 0 H HIS A 17 6.760 0.064 -1.055 1.00 0.00 H new ATOM 0 HA HIS A 17 7.155 2.241 -0.923 1.00 0.00 H new ATOM 0 HB2 HIS A 17 9.324 1.315 -1.997 1.00 0.00 H new ATOM 0 HB3 HIS A 17 8.744 2.033 -3.487 1.00 0.00 H new ATOM 0 HD1 HIS A 17 8.036 4.784 -3.070 1.00 0.00 H new ATOM 0 HD2 HIS A 17 10.950 3.005 -0.649 1.00 0.00 H new ATOM 0 HE1 HIS A 17 9.405 6.683 -2.087 1.00 0.00 H new ATOM 252 N VAL A 18 5.037 2.214 -2.817 1.00 0.00 N ATOM 253 CA VAL A 18 3.990 2.911 -3.525 1.00 0.00 C ATOM 254 C VAL A 18 3.507 4.069 -2.660 1.00 0.00 C ATOM 255 O VAL A 18 3.325 5.192 -3.128 1.00 0.00 O ATOM 256 CB VAL A 18 2.818 1.971 -3.862 1.00 0.00 C ATOM 257 CG1 VAL A 18 1.557 2.764 -4.132 1.00 0.00 C ATOM 258 CG2 VAL A 18 3.169 1.104 -5.058 1.00 0.00 C ATOM 0 H VAL A 18 4.742 1.349 -2.365 1.00 0.00 H new ATOM 0 HA VAL A 18 4.387 3.286 -4.469 1.00 0.00 H new ATOM 0 HB VAL A 18 2.635 1.324 -3.004 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.741 2.081 -4.368 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.298 3.347 -3.248 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.723 3.436 -4.974 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.333 0.444 -5.287 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.376 1.739 -5.919 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.051 0.506 -4.828 1.00 0.00 H new ATOM 268 N CYS A 19 3.326 3.775 -1.383 1.00 0.00 N ATOM 269 CA CYS A 19 2.887 4.769 -0.416 1.00 0.00 C ATOM 270 C CYS A 19 4.088 5.389 0.290 1.00 0.00 C ATOM 271 O CYS A 19 5.218 4.913 0.136 1.00 0.00 O ATOM 272 CB CYS A 19 1.948 4.124 0.600 1.00 0.00 C ATOM 273 SG CYS A 19 1.254 5.274 1.830 1.00 0.00 S ATOM 0 H CYS A 19 3.478 2.847 -0.989 1.00 0.00 H new ATOM 0 HA CYS A 19 2.351 5.560 -0.940 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.127 3.647 0.064 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.488 3.335 1.124 1.00 0.00 H new TER 278 CYS A 19