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 Single : A 1 ILE N :NH3+ 142:sc= -0.0461 (180deg=-0.271) USER MOD Single : A 4 CGUOE12 : rot 166:sc= -0.763 USER MOD Single : A 4 CGUOE22 : rot -149:sc= -1.97! USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 1.55 K(o=1.6,f=-10!) USER MOD Single : A 14 ASN : amide:sc= 0.136 X(o=0.14,f=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HYP OD1 : rot 148:sc= 1 USER MOD Single : A 17 HIS : no HE2:sc= 0.55 K(o=0.55,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -8.942 2.699 -6.571 1.00 0.00 N ATOM 2 CA ILE A 1 -9.235 1.679 -5.576 1.00 0.00 C ATOM 3 C ILE A 1 -9.630 2.333 -4.250 1.00 0.00 C ATOM 4 O ILE A 1 -9.041 3.330 -3.841 1.00 0.00 O ATOM 5 CB ILE A 1 -8.029 0.727 -5.372 1.00 0.00 C ATOM 6 CG1 ILE A 1 -8.369 -0.369 -4.355 1.00 0.00 C ATOM 7 CG2 ILE A 1 -6.791 1.503 -4.936 1.00 0.00 C ATOM 8 CD1 ILE A 1 -7.269 -1.395 -4.170 1.00 0.00 C ATOM 0 H1 ILE A 1 -8.138 2.393 -7.156 1.00 0.00 H new ATOM 0 H2 ILE A 1 -9.775 2.843 -7.176 1.00 0.00 H new ATOM 0 H3 ILE A 1 -8.703 3.591 -6.093 1.00 0.00 H new ATOM 0 HA ILE A 1 -10.072 1.083 -5.940 1.00 0.00 H new ATOM 0 HB ILE A 1 -7.809 0.250 -6.327 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -8.585 0.096 -3.393 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -9.278 -0.878 -4.674 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -5.958 0.813 -4.799 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -6.533 2.236 -5.700 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -6.995 2.016 -3.996 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -7.583 -2.137 -3.436 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -7.068 -1.888 -5.121 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -6.364 -0.899 -3.820 1.00 0.00 H new ATOM 20 N ARG A 2 -10.648 1.782 -3.601 1.00 0.00 N ATOM 21 CA ARG A 2 -11.130 2.316 -2.341 1.00 0.00 C ATOM 22 C ARG A 2 -10.230 1.906 -1.182 1.00 0.00 C ATOM 23 O ARG A 2 -10.095 2.638 -0.205 1.00 0.00 O ATOM 24 CB ARG A 2 -12.563 1.861 -2.080 1.00 0.00 C ATOM 25 CG ARG A 2 -13.585 2.501 -3.006 1.00 0.00 C ATOM 26 CD ARG A 2 -15.010 2.162 -2.589 1.00 0.00 C ATOM 27 NE ARG A 2 -15.310 2.600 -1.220 1.00 0.00 N ATOM 28 CZ ARG A 2 -15.391 3.879 -0.833 1.00 0.00 C ATOM 29 NH1 ARG A 2 -15.249 4.863 -1.718 1.00 0.00 N ATOM 30 NH2 ARG A 2 -15.632 4.170 0.442 1.00 0.00 N ATOM 0 H ARG A 2 -11.156 0.961 -3.932 1.00 0.00 H new ATOM 0 HA ARG A 2 -11.111 3.403 -2.415 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -12.616 0.778 -2.188 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -12.826 2.092 -1.048 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -13.452 3.583 -3.003 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -13.414 2.162 -4.028 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -15.710 2.632 -3.280 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -15.162 1.085 -2.665 1.00 0.00 H new ATOM 0 HE ARG A 2 -15.468 1.880 -0.515 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -15.077 4.645 -2.700 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -15.312 5.835 -1.415 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -15.755 3.420 1.122 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -15.694 5.144 0.740 1.00 0.00 H new ATOM 44 N ASP A 3 -9.631 0.728 -1.296 1.00 0.00 N ATOM 45 CA ASP A 3 -8.745 0.210 -0.259 1.00 0.00 C ATOM 46 C ASP A 3 -7.352 0.816 -0.390 1.00 0.00 C ATOM 47 O ASP A 3 -6.818 0.926 -1.497 1.00 0.00 O ATOM 48 CB ASP A 3 -8.671 -1.316 -0.340 1.00 0.00 C ATOM 49 CG ASP A 3 -7.742 -1.910 0.700 1.00 0.00 C ATOM 50 OD1 ASP A 3 -7.941 -1.641 1.900 1.00 0.00 O ATOM 51 OD2 ASP A 3 -6.823 -2.658 0.312 1.00 0.00 O ATOM 0 H ASP A 3 -9.743 0.110 -2.100 1.00 0.00 H new ATOM 0 HA ASP A 3 -9.151 0.490 0.713 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -9.670 -1.732 -0.210 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -8.332 -1.607 -1.334 1.00 0.00 H new HETATM 56 N CGU A 4 -6.777 1.215 0.738 1.00 0.00 N HETATM 57 CA CGU A 4 -5.451 1.819 0.755 1.00 0.00 C HETATM 58 C CGU A 4 -4.368 0.781 0.475 1.00 0.00 C HETATM 59 O CGU A 4 -4.301 -0.261 1.128 1.00 0.00 O HETATM 60 CB CGU A 4 -5.191 2.486 2.107 1.00 0.00 C HETATM 61 CG CGU A 4 -4.410 3.798 2.044 1.00 0.00 C HETATM 62 CD1 CGU A 4 -3.736 3.974 0.686 1.00 0.00 C HETATM 63 CD2 CGU A 4 -3.551 3.913 3.290 1.00 0.00 C HETATM 64 OE11 CGU A 4 -2.556 3.582 0.541 1.00 0.00 O HETATM 65 OE12 CGU A 4 -4.394 4.482 -0.246 1.00 0.00 O HETATM 66 OE21 CGU A 4 -3.300 5.046 3.745 1.00 0.00 O HETATM 67 OE22 CGU A 4 -3.144 2.856 3.824 1.00 0.00 O HETATM 0 HE22 CGU A 4 -3.058 2.990 4.791 1.00 0.00 H new HETATM 0 HE12 CGU A 4 -3.789 4.733 -0.975 1.00 0.00 H new HETATM 0 HG CGU A 4 -5.060 4.672 2.080 1.00 0.00 H new HETATM 0 HB3 CGU A 4 -6.149 2.675 2.592 1.00 0.00 H new HETATM 0 HB2 CGU A 4 -4.645 1.787 2.741 1.00 0.00 H new HETATM 0 HA CGU A 4 -5.416 2.572 -0.032 1.00 0.00 H new ATOM 73 N CYS A 5 -3.509 1.093 -0.482 1.00 0.00 N ATOM 74 CA CYS A 5 -2.409 0.217 -0.850 1.00 0.00 C ATOM 75 C CYS A 5 -1.345 0.202 0.245 1.00 0.00 C ATOM 76 O CYS A 5 -0.622 -0.783 0.409 1.00 0.00 O ATOM 77 CB CYS A 5 -1.797 0.661 -2.181 1.00 0.00 C ATOM 78 SG CYS A 5 -0.488 -0.443 -2.812 1.00 0.00 S ATOM 0 H CYS A 5 -3.554 1.956 -1.023 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.798 -0.795 -0.966 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.589 0.729 -2.927 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.385 1.663 -2.061 1.00 0.00 H new ATOM 83 N CYS A 6 -1.253 1.298 0.993 1.00 0.00 N ATOM 84 CA CYS A 6 -0.285 1.409 2.072 1.00 0.00 C ATOM 85 C CYS A 6 -0.613 0.398 3.161 1.00 0.00 C ATOM 86 O CYS A 6 0.240 -0.395 3.570 1.00 0.00 O ATOM 87 CB CYS A 6 -0.290 2.829 2.648 1.00 0.00 C ATOM 88 SG CYS A 6 1.186 3.247 3.638 1.00 0.00 S ATOM 0 H CYS A 6 -1.840 2.122 0.868 1.00 0.00 H new ATOM 0 HA CYS A 6 0.710 1.200 1.679 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.375 3.541 1.827 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.177 2.953 3.270 1.00 0.00 H new ATOM 93 N SER A 7 -1.856 0.428 3.617 1.00 0.00 N ATOM 94 CA SER A 7 -2.324 -0.478 4.650 1.00 0.00 C ATOM 95 C SER A 7 -2.364 -1.915 4.130 1.00 0.00 C ATOM 96 O SER A 7 -1.971 -2.848 4.835 1.00 0.00 O ATOM 97 CB SER A 7 -3.715 -0.045 5.132 1.00 0.00 C ATOM 98 OG SER A 7 -4.174 -0.860 6.198 1.00 0.00 O ATOM 0 H SER A 7 -2.565 1.080 3.281 1.00 0.00 H new ATOM 0 HA SER A 7 -1.630 -0.440 5.489 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.681 0.995 5.457 1.00 0.00 H new ATOM 0 HB3 SER A 7 -4.421 -0.097 4.303 1.00 0.00 H new ATOM 0 HG SER A 7 -5.061 -0.557 6.483 1.00 0.00 H new ATOM 104 N ASN A 8 -2.843 -2.084 2.898 1.00 0.00 N ATOM 105 CA ASN A 8 -2.951 -3.404 2.278 1.00 0.00 C ATOM 106 C ASN A 8 -1.593 -4.095 2.192 1.00 0.00 C ATOM 107 O ASN A 8 -0.682 -3.619 1.513 1.00 0.00 O ATOM 108 CB ASN A 8 -3.538 -3.285 0.870 1.00 0.00 C ATOM 109 CG ASN A 8 -3.999 -4.618 0.310 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.209 -5.544 0.136 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.282 -4.724 0.016 1.00 0.00 N ATOM 0 H ASN A 8 -3.164 -1.318 2.306 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.610 -4.004 2.906 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.380 -2.594 0.890 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.789 -2.856 0.204 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.647 -5.595 -0.369 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.908 -3.935 0.174 1.00 0.00 H new ATOM 118 N PRO A 9 -1.445 -5.243 2.870 1.00 0.00 N ATOM 119 CA PRO A 9 -0.199 -6.004 2.858 1.00 0.00 C ATOM 120 C PRO A 9 0.104 -6.581 1.477 1.00 0.00 C ATOM 121 O PRO A 9 1.239 -6.533 1.010 1.00 0.00 O ATOM 122 CB PRO A 9 -0.445 -7.126 3.872 1.00 0.00 C ATOM 123 CG PRO A 9 -1.929 -7.256 3.957 1.00 0.00 C ATOM 124 CD PRO A 9 -2.485 -5.884 3.695 1.00 0.00 C ATOM 0 HA PRO A 9 0.662 -5.382 3.105 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.014 -8.059 3.546 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.015 -6.881 4.843 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.300 -7.973 3.224 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.233 -7.618 4.939 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.440 -5.931 3.172 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.656 -5.337 4.622 1.00 0.00 H new ATOM 132 N ALA A 10 -0.926 -7.114 0.826 1.00 0.00 N ATOM 133 CA ALA A 10 -0.779 -7.698 -0.501 1.00 0.00 C ATOM 134 C ALA A 10 -0.347 -6.648 -1.518 1.00 0.00 C ATOM 135 O ALA A 10 0.556 -6.888 -2.317 1.00 0.00 O ATOM 136 CB ALA A 10 -2.078 -8.360 -0.938 1.00 0.00 C ATOM 0 H ALA A 10 -1.875 -7.153 1.199 1.00 0.00 H new ATOM 0 HA ALA A 10 0.000 -8.458 -0.450 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.951 -8.791 -1.931 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.341 -9.148 -0.232 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.874 -7.616 -0.965 1.00 0.00 H new ATOM 142 N CYS A 11 -0.986 -5.483 -1.482 1.00 0.00 N ATOM 143 CA CYS A 11 -0.647 -4.406 -2.405 1.00 0.00 C ATOM 144 C CYS A 11 0.787 -3.957 -2.158 1.00 0.00 C ATOM 145 O CYS A 11 1.555 -3.773 -3.094 1.00 0.00 O ATOM 146 CB CYS A 11 -1.608 -3.223 -2.253 1.00 0.00 C ATOM 147 SG CYS A 11 -1.507 -2.008 -3.612 1.00 0.00 S ATOM 0 H CYS A 11 -1.737 -5.261 -0.828 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.740 -4.781 -3.424 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.628 -3.602 -2.193 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.400 -2.717 -1.310 1.00 0.00 H new ATOM 152 N ARG A 12 1.129 -3.807 -0.883 1.00 0.00 N ATOM 153 CA ARG A 12 2.474 -3.398 -0.471 1.00 0.00 C ATOM 154 C ARG A 12 3.537 -4.375 -0.980 1.00 0.00 C ATOM 155 O ARG A 12 4.611 -3.960 -1.409 1.00 0.00 O ATOM 156 CB ARG A 12 2.526 -3.318 1.056 1.00 0.00 C ATOM 157 CG ARG A 12 3.800 -2.710 1.612 1.00 0.00 C ATOM 158 CD ARG A 12 3.851 -2.840 3.127 1.00 0.00 C ATOM 159 NE ARG A 12 2.673 -2.258 3.776 1.00 0.00 N ATOM 160 CZ ARG A 12 2.422 -2.336 5.084 1.00 0.00 C ATOM 161 NH1 ARG A 12 3.263 -2.976 5.891 1.00 0.00 N ATOM 162 NH2 ARG A 12 1.327 -1.774 5.581 1.00 0.00 N ATOM 0 H ARG A 12 0.487 -3.964 -0.106 1.00 0.00 H new ATOM 0 HA ARG A 12 2.688 -2.421 -0.905 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.676 -2.732 1.405 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.410 -4.322 1.464 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.666 -3.205 1.172 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.858 -1.658 1.332 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.928 -3.893 3.396 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.749 -2.349 3.501 1.00 0.00 H new ATOM 0 HE ARG A 12 2.002 -1.761 3.190 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.104 -3.410 5.511 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.067 -3.033 6.890 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.680 -1.284 4.963 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.133 -1.832 6.581 1.00 0.00 H new ATOM 176 N VAL A 13 3.238 -5.671 -0.923 1.00 0.00 N ATOM 177 CA VAL A 13 4.181 -6.691 -1.378 1.00 0.00 C ATOM 178 C VAL A 13 4.318 -6.683 -2.901 1.00 0.00 C ATOM 179 O VAL A 13 5.428 -6.694 -3.432 1.00 0.00 O ATOM 180 CB VAL A 13 3.769 -8.104 -0.903 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.672 -9.171 -1.506 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.801 -8.187 0.616 1.00 0.00 C ATOM 0 H VAL A 13 2.355 -6.039 -0.568 1.00 0.00 H new ATOM 0 HA VAL A 13 5.146 -6.444 -0.935 1.00 0.00 H new ATOM 0 HB VAL A 13 2.750 -8.287 -1.244 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.359 -10.154 -1.154 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.602 -9.135 -2.593 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.703 -8.989 -1.203 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.508 -9.188 0.932 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.810 -7.975 0.971 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.108 -7.457 1.035 1.00 0.00 H new ATOM 192 N ASN A 14 3.186 -6.660 -3.594 1.00 0.00 N ATOM 193 CA ASN A 14 3.178 -6.651 -5.056 1.00 0.00 C ATOM 194 C ASN A 14 3.755 -5.355 -5.597 1.00 0.00 C ATOM 195 O ASN A 14 4.575 -5.362 -6.513 1.00 0.00 O ATOM 196 CB ASN A 14 1.759 -6.827 -5.584 1.00 0.00 C ATOM 197 CG ASN A 14 1.251 -8.250 -5.444 1.00 0.00 C ATOM 198 OD1 ASN A 14 1.790 -9.176 -6.044 1.00 0.00 O ATOM 199 ND2 ASN A 14 0.211 -8.437 -4.649 1.00 0.00 N ATOM 0 H ASN A 14 2.259 -6.647 -3.168 1.00 0.00 H new ATOM 0 HA ASN A 14 3.797 -7.482 -5.393 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.091 -6.153 -5.048 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.729 -6.537 -6.634 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.169 -9.375 -4.518 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.211 -7.644 -4.166 1.00 0.00 H new ATOM 206 N ASN A 15 3.333 -4.245 -5.012 1.00 0.00 N ATOM 207 CA ASN A 15 3.816 -2.931 -5.418 1.00 0.00 C ATOM 208 C ASN A 15 4.507 -2.243 -4.243 1.00 0.00 C ATOM 209 O ASN A 15 3.853 -1.637 -3.390 1.00 0.00 O ATOM 210 CB ASN A 15 2.661 -2.058 -5.923 1.00 0.00 C ATOM 211 CG ASN A 15 1.877 -2.697 -7.052 1.00 0.00 C ATOM 212 OD1 ASN A 15 2.412 -2.972 -8.124 1.00 0.00 O ATOM 213 ND2 ASN A 15 0.594 -2.932 -6.817 1.00 0.00 N ATOM 0 H ASN A 15 2.654 -4.226 -4.251 1.00 0.00 H new ATOM 0 HA ASN A 15 4.530 -3.065 -6.230 1.00 0.00 H new ATOM 0 HB2 ASN A 15 1.985 -1.847 -5.094 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.059 -1.101 -6.262 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.012 -3.356 -7.540 1.00 0.00 H new ATOM 0 HD22 ASN A 15 0.188 -2.689 -5.913 1.00 0.00 H new HETATM 220 N HYP A 16 5.843 -2.341 -4.168 1.00 0.00 N HETATM 221 CA HYP A 16 6.603 -1.741 -3.082 1.00 0.00 C HETATM 222 C HYP A 16 6.918 -0.267 -3.310 1.00 0.00 C HETATM 223 O HYP A 16 7.038 0.190 -4.446 1.00 0.00 O HETATM 224 CB HYP A 16 7.898 -2.555 -3.063 1.00 0.00 C HETATM 225 CG HYP A 16 7.554 -3.867 -3.692 1.00 0.00 C HETATM 226 CD HYP A 16 6.219 -3.745 -4.369 1.00 0.00 C HETATM 227 OD1 HYP A 16 7.468 -4.891 -2.723 1.00 0.00 O HETATM 0 HD23 HYP A 16 5.486 -4.421 -3.929 1.00 0.00 H new HETATM 0 HD22 HYP A 16 6.285 -3.992 -5.429 1.00 0.00 H new HETATM 0 HG HYP A 16 8.337 -4.121 -4.406 1.00 0.00 H new HETATM 0 HD1 HYP A 16 6.800 -5.551 -3.003 1.00 0.00 H new HETATM 0 HB3 HYP A 16 8.688 -2.049 -3.618 1.00 0.00 H new HETATM 0 HB2 HYP A 16 8.261 -2.691 -2.044 1.00 0.00 H new HETATM 0 HA HYP A 16 6.042 -1.765 -2.148 1.00 0.00 H new ATOM 235 N HIS A 17 7.074 0.455 -2.203 1.00 0.00 N ATOM 236 CA HIS A 17 7.405 1.877 -2.209 1.00 0.00 C ATOM 237 C HIS A 17 6.338 2.700 -2.921 1.00 0.00 C ATOM 238 O HIS A 17 6.605 3.769 -3.465 1.00 0.00 O ATOM 239 CB HIS A 17 8.796 2.088 -2.824 1.00 0.00 C ATOM 240 CG HIS A 17 9.454 3.400 -2.488 1.00 0.00 C ATOM 241 ND1 HIS A 17 8.946 4.628 -2.857 1.00 0.00 N ATOM 242 CD2 HIS A 17 10.598 3.664 -1.811 1.00 0.00 C ATOM 243 CE1 HIS A 17 9.743 5.586 -2.427 1.00 0.00 C ATOM 244 NE2 HIS A 17 10.753 5.028 -1.788 1.00 0.00 N ATOM 0 H HIS A 17 6.973 0.064 -1.266 1.00 0.00 H new ATOM 0 HA HIS A 17 7.430 2.231 -1.178 1.00 0.00 H new ATOM 0 HB2 HIS A 17 9.448 1.278 -2.495 1.00 0.00 H new ATOM 0 HB3 HIS A 17 8.712 2.009 -3.908 1.00 0.00 H new ATOM 0 HD1 HIS A 17 8.084 4.773 -3.383 1.00 0.00 H new ATOM 0 HD2 HIS A 17 11.264 2.936 -1.371 1.00 0.00 H new ATOM 0 HE1 HIS A 17 9.594 6.646 -2.573 1.00 0.00 H new ATOM 252 N VAL A 18 5.118 2.218 -2.865 1.00 0.00 N ATOM 253 CA VAL A 18 4.006 2.931 -3.448 1.00 0.00 C ATOM 254 C VAL A 18 3.556 4.006 -2.464 1.00 0.00 C ATOM 255 O VAL A 18 3.227 5.131 -2.835 1.00 0.00 O ATOM 256 CB VAL A 18 2.841 1.978 -3.775 1.00 0.00 C ATOM 257 CG1 VAL A 18 1.539 2.742 -3.879 1.00 0.00 C ATOM 258 CG2 VAL A 18 3.124 1.228 -5.066 1.00 0.00 C ATOM 0 H VAL A 18 4.871 1.334 -2.421 1.00 0.00 H new ATOM 0 HA VAL A 18 4.321 3.388 -4.386 1.00 0.00 H new ATOM 0 HB VAL A 18 2.747 1.255 -2.965 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.729 2.050 -4.111 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.332 3.239 -2.931 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.617 3.488 -4.670 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.294 0.557 -5.287 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.242 1.941 -5.882 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.040 0.647 -4.956 1.00 0.00 H new ATOM 268 N CYS A 19 3.575 3.633 -1.196 1.00 0.00 N ATOM 269 CA CYS A 19 3.198 4.522 -0.112 1.00 0.00 C ATOM 270 C CYS A 19 4.411 5.304 0.381 1.00 0.00 C ATOM 271 O CYS A 19 5.555 4.890 0.157 1.00 0.00 O ATOM 272 CB CYS A 19 2.602 3.696 1.024 1.00 0.00 C ATOM 273 SG CYS A 19 2.128 4.641 2.502 1.00 0.00 S ATOM 0 H CYS A 19 3.854 2.701 -0.889 1.00 0.00 H new ATOM 0 HA CYS A 19 2.457 5.237 -0.470 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.722 3.173 0.649 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.325 2.934 1.316 1.00 0.00 H new TER 278 CYS A 19