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 CGUOE22 : rot 176:sc= -0.997! USER MOD Set 1.2: A 7 SER OG : rot 92:sc= 1.13 USER MOD Single : A 1 ILE N :NH3+ 147:sc= -0.0557 (180deg=-0.287) USER MOD Single : A 4 CGUOE12 : rot 178:sc= 0.792 USER MOD Single : A 8 ASN : amide:sc= 1.51 K(o=1.5,f=-9.9!) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0.38) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HYP OD1 : rot 142:sc= 1.06 USER MOD Single : A 17 HIS : no HD1:sc= -0.509 X(o=-0.51,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -14.999 3.165 -4.380 1.00 0.00 N ATOM 2 CA ILE A 1 -14.603 2.601 -3.099 1.00 0.00 C ATOM 3 C ILE A 1 -13.478 1.583 -3.288 1.00 0.00 C ATOM 4 O ILE A 1 -13.521 0.760 -4.204 1.00 0.00 O ATOM 5 CB ILE A 1 -15.806 1.940 -2.374 1.00 0.00 C ATOM 6 CG1 ILE A 1 -15.364 1.326 -1.040 1.00 0.00 C ATOM 7 CG2 ILE A 1 -16.466 0.888 -3.261 1.00 0.00 C ATOM 8 CD1 ILE A 1 -16.499 0.725 -0.238 1.00 0.00 C ATOM 0 H1 ILE A 1 -16.017 3.376 -4.366 1.00 0.00 H new ATOM 0 H2 ILE A 1 -14.466 4.041 -4.553 1.00 0.00 H new ATOM 0 H3 ILE A 1 -14.798 2.481 -5.137 1.00 0.00 H new ATOM 0 HA ILE A 1 -14.241 3.418 -2.475 1.00 0.00 H new ATOM 0 HB ILE A 1 -16.543 2.716 -2.166 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -14.620 0.553 -1.235 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -14.875 2.095 -0.441 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -17.306 0.440 -2.730 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -16.825 1.357 -4.177 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -15.740 0.114 -3.510 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -16.108 0.311 0.691 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -17.233 1.498 -0.011 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -16.974 -0.067 -0.817 1.00 0.00 H new ATOM 20 N ARG A 2 -12.474 1.650 -2.422 1.00 0.00 N ATOM 21 CA ARG A 2 -11.342 0.744 -2.482 1.00 0.00 C ATOM 22 C ARG A 2 -10.493 0.888 -1.229 1.00 0.00 C ATOM 23 O ARG A 2 -10.431 1.963 -0.633 1.00 0.00 O ATOM 24 CB ARG A 2 -10.465 1.015 -3.713 1.00 0.00 C ATOM 25 CG ARG A 2 -9.436 -0.079 -3.967 1.00 0.00 C ATOM 26 CD ARG A 2 -8.273 0.411 -4.818 1.00 0.00 C ATOM 27 NE ARG A 2 -7.357 -0.678 -5.183 1.00 0.00 N ATOM 28 CZ ARG A 2 -6.621 -1.380 -4.307 1.00 0.00 C ATOM 29 NH1 ARG A 2 -6.583 -1.042 -3.026 1.00 0.00 N ATOM 30 NH2 ARG A 2 -5.890 -2.406 -4.730 1.00 0.00 N ATOM 0 H ARG A 2 -12.425 2.331 -1.664 1.00 0.00 H new ATOM 0 HA ARG A 2 -11.737 -0.269 -2.554 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -11.103 1.116 -4.591 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -9.950 1.967 -3.582 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -9.057 -0.447 -3.014 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -9.918 -0.921 -4.464 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -8.659 0.878 -5.724 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.724 1.179 -4.273 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.275 -0.917 -6.171 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.118 -0.239 -2.694 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.019 -1.585 -2.372 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.889 -2.658 -5.718 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.330 -2.941 -4.066 1.00 0.00 H new ATOM 44 N ASP A 3 -9.834 -0.194 -0.854 1.00 0.00 N ATOM 45 CA ASP A 3 -8.958 -0.212 0.302 1.00 0.00 C ATOM 46 C ASP A 3 -7.675 0.550 -0.006 1.00 0.00 C ATOM 47 O ASP A 3 -7.330 0.751 -1.175 1.00 0.00 O ATOM 48 CB ASP A 3 -8.606 -1.654 0.660 1.00 0.00 C ATOM 49 CG ASP A 3 -7.903 -2.358 -0.484 1.00 0.00 C ATOM 50 OD1 ASP A 3 -8.556 -2.615 -1.516 1.00 0.00 O ATOM 51 OD2 ASP A 3 -6.688 -2.619 -0.372 1.00 0.00 O ATOM 0 H ASP A 3 -9.892 -1.087 -1.344 1.00 0.00 H new ATOM 0 HA ASP A 3 -9.471 0.261 1.139 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -7.966 -1.664 1.542 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -9.515 -2.197 0.919 1.00 0.00 H new HETATM 56 N CGU A 4 -6.964 0.955 1.034 1.00 0.00 N HETATM 57 CA CGU A 4 -5.711 1.668 0.857 1.00 0.00 C HETATM 58 C CGU A 4 -4.605 0.677 0.510 1.00 0.00 C HETATM 59 O CGU A 4 -4.416 -0.325 1.201 1.00 0.00 O HETATM 60 CB CGU A 4 -5.347 2.447 2.124 1.00 0.00 C HETATM 61 CG CGU A 4 -4.570 3.742 1.887 1.00 0.00 C HETATM 62 CD1 CGU A 4 -4.122 3.860 0.432 1.00 0.00 C HETATM 63 CD2 CGU A 4 -3.518 3.881 2.968 1.00 0.00 C HETATM 64 OE11 CGU A 4 -4.948 4.265 -0.415 1.00 0.00 O HETATM 65 OE12 CGU A 4 -2.956 3.520 0.130 1.00 0.00 O HETATM 66 OE21 CGU A 4 -3.118 5.020 3.279 1.00 0.00 O HETATM 67 OE22 CGU A 4 -3.101 2.838 3.520 1.00 0.00 O HETATM 0 HE22 CGU A 4 -2.382 3.064 4.146 1.00 0.00 H new HETATM 0 HE12 CGU A 4 -2.825 3.624 -0.836 1.00 0.00 H new HETATM 0 HG CGU A 4 -5.196 4.627 1.997 1.00 0.00 H new HETATM 0 HB3 CGU A 4 -6.265 2.685 2.662 1.00 0.00 H new HETATM 0 HB2 CGU A 4 -4.756 1.800 2.773 1.00 0.00 H new HETATM 0 HA CGU A 4 -5.824 2.382 0.041 1.00 0.00 H new ATOM 73 N CYS A 5 -3.878 0.970 -0.554 1.00 0.00 N ATOM 74 CA CYS A 5 -2.787 0.121 -1.004 1.00 0.00 C ATOM 75 C CYS A 5 -1.617 0.170 -0.027 1.00 0.00 C ATOM 76 O CYS A 5 -0.874 -0.802 0.110 1.00 0.00 O ATOM 77 CB CYS A 5 -2.328 0.543 -2.402 1.00 0.00 C ATOM 78 SG CYS A 5 -0.999 -0.491 -3.106 1.00 0.00 S ATOM 0 H CYS A 5 -4.026 1.800 -1.129 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.151 -0.905 -1.046 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.185 0.519 -3.075 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.984 1.577 -2.361 1.00 0.00 H new ATOM 83 N CYS A 6 -1.455 1.304 0.646 1.00 0.00 N ATOM 84 CA CYS A 6 -0.375 1.474 1.606 1.00 0.00 C ATOM 85 C CYS A 6 -0.534 0.490 2.760 1.00 0.00 C ATOM 86 O CYS A 6 0.392 -0.263 3.080 1.00 0.00 O ATOM 87 CB CYS A 6 -0.358 2.910 2.136 1.00 0.00 C ATOM 88 SG CYS A 6 1.201 3.390 2.957 1.00 0.00 S ATOM 0 H CYS A 6 -2.060 2.119 0.543 1.00 0.00 H new ATOM 0 HA CYS A 6 0.572 1.275 1.104 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.544 3.593 1.307 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.180 3.034 2.841 1.00 0.00 H new ATOM 93 N SER A 7 -1.709 0.505 3.373 1.00 0.00 N ATOM 94 CA SER A 7 -2.009 -0.379 4.489 1.00 0.00 C ATOM 95 C SER A 7 -2.147 -1.830 4.026 1.00 0.00 C ATOM 96 O SER A 7 -1.791 -2.755 4.757 1.00 0.00 O ATOM 97 CB SER A 7 -3.290 0.070 5.192 1.00 0.00 C ATOM 98 OG SER A 7 -3.155 1.383 5.710 1.00 0.00 O ATOM 0 H SER A 7 -2.476 1.125 3.113 1.00 0.00 H new ATOM 0 HA SER A 7 -1.177 -0.324 5.191 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.124 0.036 4.491 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.526 -0.621 6.001 1.00 0.00 H new ATOM 0 HG SER A 7 -3.466 2.031 5.044 1.00 0.00 H new ATOM 104 N ASN A 8 -2.674 -2.021 2.815 1.00 0.00 N ATOM 105 CA ASN A 8 -2.865 -3.362 2.259 1.00 0.00 C ATOM 106 C ASN A 8 -1.534 -4.102 2.169 1.00 0.00 C ATOM 107 O ASN A 8 -0.641 -3.696 1.425 1.00 0.00 O ATOM 108 CB ASN A 8 -3.494 -3.281 0.863 1.00 0.00 C ATOM 109 CG ASN A 8 -3.956 -4.633 0.338 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.187 -5.590 0.276 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.207 -4.713 -0.075 1.00 0.00 N ATOM 0 H ASN A 8 -2.976 -1.265 2.201 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.534 -3.908 2.924 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.344 -2.600 0.893 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.769 -2.856 0.168 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.562 -5.588 -0.460 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.819 -3.899 -0.009 1.00 0.00 H new ATOM 118 N PRO A 9 -1.386 -5.199 2.924 1.00 0.00 N ATOM 119 CA PRO A 9 -0.156 -5.995 2.929 1.00 0.00 C ATOM 120 C PRO A 9 0.175 -6.554 1.550 1.00 0.00 C ATOM 121 O PRO A 9 1.309 -6.458 1.088 1.00 0.00 O ATOM 122 CB PRO A 9 -0.463 -7.136 3.909 1.00 0.00 C ATOM 123 CG PRO A 9 -1.594 -6.636 4.740 1.00 0.00 C ATOM 124 CD PRO A 9 -2.400 -5.749 3.837 1.00 0.00 C ATOM 0 HA PRO A 9 0.711 -5.398 3.213 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.736 -8.049 3.379 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.405 -7.372 4.525 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.197 -7.462 5.118 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.229 -6.085 5.607 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.166 -6.309 3.300 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.911 -4.963 4.394 1.00 0.00 H new ATOM 132 N ALA A 10 -0.827 -7.130 0.895 1.00 0.00 N ATOM 133 CA ALA A 10 -0.646 -7.702 -0.432 1.00 0.00 C ATOM 134 C ALA A 10 -0.273 -6.630 -1.449 1.00 0.00 C ATOM 135 O ALA A 10 0.650 -6.810 -2.236 1.00 0.00 O ATOM 136 CB ALA A 10 -1.903 -8.436 -0.870 1.00 0.00 C ATOM 0 H ALA A 10 -1.775 -7.213 1.263 1.00 0.00 H new ATOM 0 HA ALA A 10 0.176 -8.416 -0.380 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.751 -8.857 -1.864 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.120 -9.238 -0.165 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.741 -7.739 -0.896 1.00 0.00 H new ATOM 142 N CYS A 11 -0.988 -5.512 -1.423 1.00 0.00 N ATOM 143 CA CYS A 11 -0.718 -4.417 -2.349 1.00 0.00 C ATOM 144 C CYS A 11 0.696 -3.890 -2.135 1.00 0.00 C ATOM 145 O CYS A 11 1.420 -3.630 -3.091 1.00 0.00 O ATOM 146 CB CYS A 11 -1.740 -3.293 -2.171 1.00 0.00 C ATOM 147 SG CYS A 11 -1.932 -2.216 -3.633 1.00 0.00 S ATOM 0 H CYS A 11 -1.756 -5.339 -0.774 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.803 -4.795 -3.368 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.708 -3.732 -1.928 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.445 -2.681 -1.319 1.00 0.00 H new ATOM 152 N ARG A 12 1.080 -3.756 -0.869 1.00 0.00 N ATOM 153 CA ARG A 12 2.412 -3.277 -0.499 1.00 0.00 C ATOM 154 C ARG A 12 3.493 -4.254 -0.971 1.00 0.00 C ATOM 155 O ARG A 12 4.570 -3.838 -1.393 1.00 0.00 O ATOM 156 CB ARG A 12 2.485 -3.096 1.019 1.00 0.00 C ATOM 157 CG ARG A 12 3.563 -2.132 1.485 1.00 0.00 C ATOM 158 CD ARG A 12 3.614 -2.057 3.004 1.00 0.00 C ATOM 159 NE ARG A 12 4.514 -1.003 3.483 1.00 0.00 N ATOM 160 CZ ARG A 12 4.184 0.291 3.558 1.00 0.00 C ATOM 161 NH1 ARG A 12 2.944 0.685 3.286 1.00 0.00 N ATOM 162 NH2 ARG A 12 5.089 1.188 3.941 1.00 0.00 N ATOM 0 H ARG A 12 0.481 -3.975 -0.073 1.00 0.00 H new ATOM 0 HA ARG A 12 2.590 -2.318 -0.987 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.518 -2.742 1.377 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.660 -4.068 1.481 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.532 -2.452 1.101 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.370 -1.141 1.075 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.611 -1.877 3.390 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.941 -3.018 3.402 1.00 0.00 H new ATOM 0 HE ARG A 12 5.452 -1.274 3.778 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.238 -0.001 3.018 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.698 1.673 3.345 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.035 0.889 4.178 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.837 2.175 3.998 1.00 0.00 H new ATOM 176 N VAL A 13 3.201 -5.550 -0.898 1.00 0.00 N ATOM 177 CA VAL A 13 4.151 -6.573 -1.329 1.00 0.00 C ATOM 178 C VAL A 13 4.261 -6.602 -2.854 1.00 0.00 C ATOM 179 O VAL A 13 5.362 -6.629 -3.405 1.00 0.00 O ATOM 180 CB VAL A 13 3.764 -7.977 -0.804 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.604 -9.065 -1.462 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.923 -8.039 0.707 1.00 0.00 C ATOM 0 H VAL A 13 2.317 -5.916 -0.546 1.00 0.00 H new ATOM 0 HA VAL A 13 5.120 -6.309 -0.904 1.00 0.00 H new ATOM 0 HB VAL A 13 2.719 -8.153 -1.061 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.308 -10.039 -1.072 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.448 -9.043 -2.541 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.658 -8.892 -1.245 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.647 -9.032 1.061 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.960 -7.834 0.972 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.276 -7.295 1.172 1.00 0.00 H new ATOM 192 N ASN A 14 3.117 -6.584 -3.525 1.00 0.00 N ATOM 193 CA ASN A 14 3.076 -6.599 -4.985 1.00 0.00 C ATOM 194 C ASN A 14 3.664 -5.320 -5.549 1.00 0.00 C ATOM 195 O ASN A 14 4.466 -5.350 -6.482 1.00 0.00 O ATOM 196 CB ASN A 14 1.647 -6.754 -5.488 1.00 0.00 C ATOM 197 CG ASN A 14 1.125 -8.174 -5.370 1.00 0.00 C ATOM 198 OD1 ASN A 14 1.048 -8.739 -4.283 1.00 0.00 O ATOM 199 ND2 ASN A 14 0.760 -8.763 -6.500 1.00 0.00 N ATOM 0 H ASN A 14 2.199 -6.559 -3.080 1.00 0.00 H new ATOM 0 HA ASN A 14 3.668 -7.450 -5.322 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.995 -6.086 -4.925 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.599 -6.441 -6.531 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.401 -9.718 -6.485 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.838 -8.262 -7.385 1.00 0.00 H new ATOM 206 N ASN A 15 3.270 -4.197 -4.966 1.00 0.00 N ATOM 207 CA ASN A 15 3.765 -2.895 -5.393 1.00 0.00 C ATOM 208 C ASN A 15 4.464 -2.195 -4.232 1.00 0.00 C ATOM 209 O ASN A 15 3.821 -1.551 -3.400 1.00 0.00 O ATOM 210 CB ASN A 15 2.619 -2.017 -5.909 1.00 0.00 C ATOM 211 CG ASN A 15 1.828 -2.663 -7.030 1.00 0.00 C ATOM 212 OD1 ASN A 15 2.357 -2.946 -8.102 1.00 0.00 O ATOM 213 ND2 ASN A 15 0.547 -2.898 -6.787 1.00 0.00 N ATOM 0 H ASN A 15 2.606 -4.161 -4.193 1.00 0.00 H new ATOM 0 HA ASN A 15 4.476 -3.051 -6.204 1.00 0.00 H new ATOM 0 HB2 ASN A 15 1.945 -1.788 -5.083 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.026 -1.069 -6.260 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -0.037 -3.329 -7.503 1.00 0.00 H new ATOM 0 HD22 ASN A 15 0.145 -2.648 -5.883 1.00 0.00 H new HETATM 220 N HYP A 16 5.797 -2.325 -4.147 1.00 0.00 N HETATM 221 CA HYP A 16 6.567 -1.716 -3.072 1.00 0.00 C HETATM 222 C HYP A 16 6.925 -0.261 -3.348 1.00 0.00 C HETATM 223 O HYP A 16 6.985 0.168 -4.501 1.00 0.00 O HETATM 224 CB HYP A 16 7.841 -2.562 -3.009 1.00 0.00 C HETATM 225 CG HYP A 16 7.520 -3.846 -3.709 1.00 0.00 C HETATM 226 CD HYP A 16 6.167 -3.730 -4.348 1.00 0.00 C HETATM 227 OD1 HYP A 16 7.492 -4.929 -2.803 1.00 0.00 O HETATM 0 HD23 HYP A 16 5.447 -4.403 -3.882 1.00 0.00 H new HETATM 0 HD22 HYP A 16 6.203 -3.985 -5.407 1.00 0.00 H new HETATM 0 HG HYP A 16 8.293 -4.030 -4.456 1.00 0.00 H new HETATM 0 HD1 HYP A 16 6.770 -5.544 -3.050 1.00 0.00 H new HETATM 0 HB3 HYP A 16 8.673 -2.051 -3.494 1.00 0.00 H new HETATM 0 HB2 HYP A 16 8.137 -2.744 -1.976 1.00 0.00 H new HETATM 0 HA HYP A 16 5.997 -1.699 -2.143 1.00 0.00 H new ATOM 235 N HIS A 17 7.183 0.482 -2.272 1.00 0.00 N ATOM 236 CA HIS A 17 7.564 1.896 -2.343 1.00 0.00 C ATOM 237 C HIS A 17 6.432 2.757 -2.890 1.00 0.00 C ATOM 238 O HIS A 17 6.626 3.920 -3.238 1.00 0.00 O ATOM 239 CB HIS A 17 8.852 2.057 -3.173 1.00 0.00 C ATOM 240 CG HIS A 17 9.390 3.458 -3.248 1.00 0.00 C ATOM 241 ND1 HIS A 17 9.756 4.192 -2.137 1.00 0.00 N ATOM 242 CD2 HIS A 17 9.620 4.259 -4.317 1.00 0.00 C ATOM 243 CE1 HIS A 17 10.185 5.382 -2.520 1.00 0.00 C ATOM 244 NE2 HIS A 17 10.114 5.447 -3.837 1.00 0.00 N ATOM 0 H HIS A 17 7.134 0.119 -1.320 1.00 0.00 H new ATOM 0 HA HIS A 17 7.763 2.248 -1.331 1.00 0.00 H new ATOM 0 HB2 HIS A 17 9.621 1.411 -2.750 1.00 0.00 H new ATOM 0 HB3 HIS A 17 8.660 1.703 -4.186 1.00 0.00 H new ATOM 0 HD2 HIS A 17 9.447 4.009 -5.353 1.00 0.00 H new ATOM 0 HE1 HIS A 17 10.534 6.168 -1.867 1.00 0.00 H new ATOM 0 HE2 HIS A 17 10.383 6.250 -4.406 1.00 0.00 H new ATOM 252 N VAL A 18 5.242 2.194 -2.915 1.00 0.00 N ATOM 253 CA VAL A 18 4.076 2.916 -3.367 1.00 0.00 C ATOM 254 C VAL A 18 3.740 4.020 -2.365 1.00 0.00 C ATOM 255 O VAL A 18 3.405 5.144 -2.733 1.00 0.00 O ATOM 256 CB VAL A 18 2.877 1.961 -3.547 1.00 0.00 C ATOM 257 CG1 VAL A 18 1.566 2.674 -3.289 1.00 0.00 C ATOM 258 CG2 VAL A 18 2.891 1.359 -4.943 1.00 0.00 C ATOM 0 H VAL A 18 5.059 1.233 -2.625 1.00 0.00 H new ATOM 0 HA VAL A 18 4.291 3.367 -4.336 1.00 0.00 H new ATOM 0 HB VAL A 18 2.969 1.158 -2.816 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.740 1.976 -3.423 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.555 3.057 -2.269 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.459 3.503 -3.989 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.040 0.687 -5.058 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.826 2.156 -5.684 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.816 0.802 -5.090 1.00 0.00 H new ATOM 268 N CYS A 19 3.847 3.680 -1.091 1.00 0.00 N ATOM 269 CA CYS A 19 3.569 4.613 -0.015 1.00 0.00 C ATOM 270 C CYS A 19 4.405 4.278 1.213 1.00 0.00 C ATOM 271 O CYS A 19 4.980 3.187 1.304 1.00 0.00 O ATOM 272 CB CYS A 19 2.086 4.570 0.331 1.00 0.00 C ATOM 273 SG CYS A 19 1.699 5.121 2.021 1.00 0.00 S ATOM 0 H CYS A 19 4.128 2.752 -0.776 1.00 0.00 H new ATOM 0 HA CYS A 19 3.832 5.618 -0.344 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.541 5.195 -0.377 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.723 3.550 0.201 1.00 0.00 H new TER 278 CYS A 19