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 -119:sc= -1.29! USER MOD Set 1.2: A 7 SER OG : rot 180:sc= 0.568 USER MOD Single : A 1 ILE N :NH3+ 145:sc= -2.8 (180deg=-4.38!) USER MOD Single : A 4 CGUOE12 : rot 167:sc= -0.506 USER MOD Single : A 8 ASN : amide:sc= 0.393! C(o=0.39!,f=-9.8!) USER MOD Single : A 14 ASN : amide:sc= 0.205 X(o=0.21,f=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HYP OD1 : rot 147:sc= 0.488 USER MOD Single : A 17 HIS : no HD1:sc= -0.48 X(o=-0.48,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -13.947 -0.314 -4.580 1.00 0.00 N ATOM 2 CA ILE A 1 -13.675 -0.165 -3.157 1.00 0.00 C ATOM 3 C ILE A 1 -12.473 0.745 -2.933 1.00 0.00 C ATOM 4 O ILE A 1 -11.537 0.769 -3.736 1.00 0.00 O ATOM 5 CB ILE A 1 -13.432 -1.526 -2.449 1.00 0.00 C ATOM 6 CG1 ILE A 1 -12.137 -2.209 -2.937 1.00 0.00 C ATOM 7 CG2 ILE A 1 -14.630 -2.445 -2.643 1.00 0.00 C ATOM 8 CD1 ILE A 1 -12.211 -2.791 -4.336 1.00 0.00 C ATOM 0 H1 ILE A 1 -14.291 -1.277 -4.769 1.00 0.00 H new ATOM 0 H2 ILE A 1 -14.671 0.375 -4.869 1.00 0.00 H new ATOM 0 H3 ILE A 1 -13.074 -0.146 -5.120 1.00 0.00 H new ATOM 0 HA ILE A 1 -14.566 0.283 -2.717 1.00 0.00 H new ATOM 0 HB ILE A 1 -13.309 -1.325 -1.385 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -11.325 -1.482 -2.904 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -11.879 -3.007 -2.240 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -14.445 -3.395 -2.141 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -15.519 -1.978 -2.219 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -14.785 -2.621 -3.707 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -11.255 -3.249 -4.591 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -12.997 -3.545 -4.375 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -12.434 -1.997 -5.049 1.00 0.00 H new ATOM 20 N ARG A 2 -12.503 1.507 -1.852 1.00 0.00 N ATOM 21 CA ARG A 2 -11.420 2.412 -1.539 1.00 0.00 C ATOM 22 C ARG A 2 -10.390 1.729 -0.648 1.00 0.00 C ATOM 23 O ARG A 2 -10.214 2.088 0.515 1.00 0.00 O ATOM 24 CB ARG A 2 -11.944 3.689 -0.883 1.00 0.00 C ATOM 25 CG ARG A 2 -10.878 4.763 -0.720 1.00 0.00 C ATOM 26 CD ARG A 2 -10.305 5.216 -2.060 1.00 0.00 C ATOM 27 NE ARG A 2 -11.314 5.850 -2.918 1.00 0.00 N ATOM 28 CZ ARG A 2 -11.885 5.261 -3.974 1.00 0.00 C ATOM 29 NH1 ARG A 2 -11.504 4.044 -4.353 1.00 0.00 N ATOM 30 NH2 ARG A 2 -12.825 5.902 -4.665 1.00 0.00 N ATOM 0 H ARG A 2 -13.269 1.514 -1.178 1.00 0.00 H new ATOM 0 HA ARG A 2 -10.933 2.692 -2.473 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -12.763 4.087 -1.482 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -12.356 3.444 0.096 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -11.306 5.621 -0.201 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -10.072 4.381 -0.093 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -9.490 5.918 -1.884 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -9.880 4.357 -2.579 1.00 0.00 H new ATOM 0 HE ARG A 2 -11.598 6.803 -2.693 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -10.772 3.555 -3.837 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -11.943 3.600 -5.159 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -13.109 6.842 -4.389 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -13.261 5.453 -5.471 1.00 0.00 H new ATOM 44 N ASP A 3 -9.720 0.741 -1.208 1.00 0.00 N ATOM 45 CA ASP A 3 -8.698 -0.005 -0.484 1.00 0.00 C ATOM 46 C ASP A 3 -7.388 0.771 -0.503 1.00 0.00 C ATOM 47 O ASP A 3 -6.936 1.209 -1.565 1.00 0.00 O ATOM 48 CB ASP A 3 -8.512 -1.393 -1.109 1.00 0.00 C ATOM 49 CG ASP A 3 -7.536 -2.266 -0.338 1.00 0.00 C ATOM 50 OD1 ASP A 3 -6.325 -1.970 -0.344 1.00 0.00 O ATOM 51 OD2 ASP A 3 -7.982 -3.257 0.272 1.00 0.00 O ATOM 0 H ASP A 3 -9.863 0.431 -2.169 1.00 0.00 H new ATOM 0 HA ASP A 3 -9.015 -0.136 0.551 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -9.478 -1.895 -1.159 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -8.158 -1.279 -2.134 1.00 0.00 H new HETATM 56 N CGU A 4 -6.794 0.954 0.668 1.00 0.00 N HETATM 57 CA CGU A 4 -5.542 1.687 0.775 1.00 0.00 C HETATM 58 C CGU A 4 -4.354 0.750 0.597 1.00 0.00 C HETATM 59 O CGU A 4 -4.175 -0.200 1.359 1.00 0.00 O HETATM 60 CB CGU A 4 -5.455 2.397 2.127 1.00 0.00 C HETATM 61 CG CGU A 4 -4.736 3.744 2.094 1.00 0.00 C HETATM 62 CD1 CGU A 4 -4.120 4.004 0.722 1.00 0.00 C HETATM 63 CD2 CGU A 4 -3.840 3.848 3.313 1.00 0.00 C HETATM 64 OE11 CGU A 4 -2.929 3.672 0.522 1.00 0.00 O HETATM 65 OE12 CGU A 4 -4.838 4.514 -0.166 1.00 0.00 O HETATM 66 OE21 CGU A 4 -3.584 4.976 3.779 1.00 0.00 O HETATM 67 OE22 CGU A 4 -3.405 2.787 3.817 1.00 0.00 O HETATM 0 HE22 CGU A 4 -3.727 2.707 4.739 1.00 0.00 H new HETATM 0 HE12 CGU A 4 -4.274 4.819 -0.907 1.00 0.00 H new HETATM 0 HG CGU A 4 -5.422 4.586 2.190 1.00 0.00 H new HETATM 0 HB3 CGU A 4 -6.465 2.549 2.508 1.00 0.00 H new HETATM 0 HB2 CGU A 4 -4.942 1.744 2.833 1.00 0.00 H new HETATM 0 HA CGU A 4 -5.515 2.435 -0.017 1.00 0.00 H new ATOM 73 N CYS A 5 -3.540 1.045 -0.403 1.00 0.00 N ATOM 74 CA CYS A 5 -2.357 0.254 -0.700 1.00 0.00 C ATOM 75 C CYS A 5 -1.295 0.421 0.387 1.00 0.00 C ATOM 76 O CYS A 5 -0.455 -0.459 0.584 1.00 0.00 O ATOM 77 CB CYS A 5 -1.787 0.651 -2.065 1.00 0.00 C ATOM 78 SG CYS A 5 -0.389 -0.380 -2.626 1.00 0.00 S ATOM 0 H CYS A 5 -3.680 1.837 -1.030 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.648 -0.796 -0.728 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.583 0.597 -2.807 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.462 1.690 -2.021 1.00 0.00 H new ATOM 83 N CYS A 6 -1.334 1.547 1.092 1.00 0.00 N ATOM 84 CA CYS A 6 -0.375 1.814 2.151 1.00 0.00 C ATOM 85 C CYS A 6 -0.545 0.799 3.272 1.00 0.00 C ATOM 86 O CYS A 6 0.433 0.263 3.798 1.00 0.00 O ATOM 87 CB CYS A 6 -0.556 3.234 2.684 1.00 0.00 C ATOM 88 SG CYS A 6 0.919 3.910 3.518 1.00 0.00 S ATOM 0 H CYS A 6 -2.020 2.287 0.947 1.00 0.00 H new ATOM 0 HA CYS A 6 0.633 1.725 1.747 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.825 3.890 1.856 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.392 3.244 3.383 1.00 0.00 H new ATOM 93 N SER A 7 -1.790 0.539 3.630 1.00 0.00 N ATOM 94 CA SER A 7 -2.107 -0.414 4.680 1.00 0.00 C ATOM 95 C SER A 7 -2.174 -1.843 4.133 1.00 0.00 C ATOM 96 O SER A 7 -1.787 -2.796 4.816 1.00 0.00 O ATOM 97 CB SER A 7 -3.433 -0.045 5.348 1.00 0.00 C ATOM 98 OG SER A 7 -3.362 1.239 5.942 1.00 0.00 O ATOM 0 H SER A 7 -2.606 0.979 3.204 1.00 0.00 H new ATOM 0 HA SER A 7 -1.309 -0.373 5.421 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.234 -0.064 4.609 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.681 -0.787 6.107 1.00 0.00 H new ATOM 0 HG SER A 7 -4.222 1.454 6.361 1.00 0.00 H new ATOM 104 N ASN A 8 -2.682 -1.983 2.909 1.00 0.00 N ATOM 105 CA ASN A 8 -2.833 -3.291 2.264 1.00 0.00 C ATOM 106 C ASN A 8 -1.510 -4.052 2.190 1.00 0.00 C ATOM 107 O ASN A 8 -0.550 -3.596 1.568 1.00 0.00 O ATOM 108 CB ASN A 8 -3.384 -3.121 0.846 1.00 0.00 C ATOM 109 CG ASN A 8 -3.938 -4.413 0.274 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.228 -5.412 0.156 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.203 -4.398 -0.099 1.00 0.00 N ATOM 0 H ASN A 8 -2.999 -1.200 2.338 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.528 -3.868 2.874 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.170 -2.366 0.854 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.592 -2.750 0.195 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.626 -5.234 -0.502 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.758 -3.550 0.015 1.00 0.00 H new ATOM 118 N PRO A 9 -1.451 -5.239 2.811 1.00 0.00 N ATOM 119 CA PRO A 9 -0.252 -6.078 2.804 1.00 0.00 C ATOM 120 C PRO A 9 0.020 -6.662 1.420 1.00 0.00 C ATOM 121 O PRO A 9 1.159 -6.677 0.954 1.00 0.00 O ATOM 122 CB PRO A 9 -0.577 -7.200 3.803 1.00 0.00 C ATOM 123 CG PRO A 9 -1.816 -6.764 4.514 1.00 0.00 C ATOM 124 CD PRO A 9 -2.546 -5.864 3.562 1.00 0.00 C ATOM 0 HA PRO A 9 0.642 -5.513 3.068 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.734 -8.148 3.289 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.244 -7.350 4.504 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.430 -7.622 4.788 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.571 -6.239 5.437 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.218 -6.423 2.910 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -3.152 -5.125 4.086 1.00 0.00 H new ATOM 132 N ALA A 10 -1.039 -7.134 0.767 1.00 0.00 N ATOM 133 CA ALA A 10 -0.929 -7.718 -0.564 1.00 0.00 C ATOM 134 C ALA A 10 -0.435 -6.688 -1.572 1.00 0.00 C ATOM 135 O ALA A 10 0.460 -6.971 -2.367 1.00 0.00 O ATOM 136 CB ALA A 10 -2.267 -8.296 -1.003 1.00 0.00 C ATOM 0 H ALA A 10 -1.988 -7.122 1.142 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.199 -8.526 -0.521 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.168 -8.728 -1.999 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.577 -9.070 -0.301 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.016 -7.504 -1.024 1.00 0.00 H new ATOM 142 N CYS A 11 -1.010 -5.492 -1.529 1.00 0.00 N ATOM 143 CA CYS A 11 -0.606 -4.425 -2.436 1.00 0.00 C ATOM 144 C CYS A 11 0.847 -4.059 -2.168 1.00 0.00 C ATOM 145 O CYS A 11 1.628 -3.870 -3.094 1.00 0.00 O ATOM 146 CB CYS A 11 -1.504 -3.194 -2.277 1.00 0.00 C ATOM 147 SG CYS A 11 -1.279 -1.936 -3.582 1.00 0.00 S ATOM 0 H CYS A 11 -1.754 -5.238 -0.879 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.710 -4.780 -3.461 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.546 -3.515 -2.272 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.307 -2.736 -1.308 1.00 0.00 H new ATOM 152 N ARG A 12 1.190 -3.987 -0.884 1.00 0.00 N ATOM 153 CA ARG A 12 2.548 -3.665 -0.445 1.00 0.00 C ATOM 154 C ARG A 12 3.571 -4.634 -1.037 1.00 0.00 C ATOM 155 O ARG A 12 4.633 -4.220 -1.492 1.00 0.00 O ATOM 156 CB ARG A 12 2.618 -3.733 1.080 1.00 0.00 C ATOM 157 CG ARG A 12 3.923 -3.227 1.670 1.00 0.00 C ATOM 158 CD ARG A 12 4.068 -3.636 3.131 1.00 0.00 C ATOM 159 NE ARG A 12 2.828 -3.451 3.896 1.00 0.00 N ATOM 160 CZ ARG A 12 2.255 -2.268 4.137 1.00 0.00 C ATOM 161 NH1 ARG A 12 2.846 -1.142 3.756 1.00 0.00 N ATOM 162 NH2 ARG A 12 1.095 -2.211 4.777 1.00 0.00 N ATOM 0 H ARG A 12 0.536 -4.150 -0.118 1.00 0.00 H new ATOM 0 HA ARG A 12 2.786 -2.660 -0.792 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.795 -3.151 1.496 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.468 -4.766 1.393 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.761 -3.621 1.095 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.964 -2.141 1.589 1.00 0.00 H new ATOM 0 HD2 ARG A 12 4.370 -4.682 3.183 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.865 -3.051 3.591 1.00 0.00 H new ATOM 0 HE ARG A 12 2.372 -4.284 4.269 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.745 -1.175 3.275 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.401 -0.244 3.944 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.640 -3.070 5.085 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.658 -1.308 4.961 1.00 0.00 H new ATOM 176 N VAL A 13 3.253 -5.924 -1.007 1.00 0.00 N ATOM 177 CA VAL A 13 4.157 -6.946 -1.528 1.00 0.00 C ATOM 178 C VAL A 13 4.303 -6.841 -3.045 1.00 0.00 C ATOM 179 O VAL A 13 5.417 -6.845 -3.571 1.00 0.00 O ATOM 180 CB VAL A 13 3.680 -8.370 -1.156 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.588 -9.428 -1.769 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.621 -8.535 0.354 1.00 0.00 C ATOM 0 H VAL A 13 2.378 -6.287 -0.628 1.00 0.00 H new ATOM 0 HA VAL A 13 5.128 -6.769 -1.066 1.00 0.00 H new ATOM 0 HB VAL A 13 2.677 -8.506 -1.562 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.230 -10.420 -1.492 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.580 -9.330 -2.855 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.605 -9.293 -1.400 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.284 -9.543 0.597 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.612 -8.373 0.777 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.925 -7.808 0.772 1.00 0.00 H new ATOM 192 N ASN A 14 3.175 -6.750 -3.737 1.00 0.00 N ATOM 193 CA ASN A 14 3.166 -6.650 -5.194 1.00 0.00 C ATOM 194 C ASN A 14 3.814 -5.361 -5.667 1.00 0.00 C ATOM 195 O ASN A 14 4.672 -5.371 -6.548 1.00 0.00 O ATOM 196 CB ASN A 14 1.738 -6.718 -5.721 1.00 0.00 C ATOM 197 CG ASN A 14 1.156 -8.118 -5.664 1.00 0.00 C ATOM 198 OD1 ASN A 14 1.621 -9.025 -6.349 1.00 0.00 O ATOM 199 ND2 ASN A 14 0.140 -8.309 -4.838 1.00 0.00 N ATOM 0 H ASN A 14 2.248 -6.743 -3.311 1.00 0.00 H new ATOM 0 HA ASN A 14 3.742 -7.490 -5.582 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.109 -6.044 -5.140 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.719 -6.363 -6.751 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.283 -9.233 -4.755 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.220 -7.532 -4.284 1.00 0.00 H new ATOM 206 N ASN A 15 3.408 -4.252 -5.069 1.00 0.00 N ATOM 207 CA ASN A 15 3.960 -2.951 -5.421 1.00 0.00 C ATOM 208 C ASN A 15 4.576 -2.288 -4.190 1.00 0.00 C ATOM 209 O ASN A 15 3.869 -1.747 -3.339 1.00 0.00 O ATOM 210 CB ASN A 15 2.878 -2.047 -6.019 1.00 0.00 C ATOM 211 CG ASN A 15 2.261 -2.611 -7.284 1.00 0.00 C ATOM 212 OD1 ASN A 15 2.940 -2.816 -8.287 1.00 0.00 O ATOM 213 ND2 ASN A 15 0.959 -2.858 -7.246 1.00 0.00 N ATOM 0 H ASN A 15 2.698 -4.226 -4.337 1.00 0.00 H new ATOM 0 HA ASN A 15 4.738 -3.100 -6.170 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.094 -1.891 -5.278 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.309 -1.070 -6.237 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.487 -3.232 -8.069 1.00 0.00 H new ATOM 0 HD22 ASN A 15 0.430 -2.674 -6.394 1.00 0.00 H new HETATM 220 N HYP A 16 5.913 -2.334 -4.073 1.00 0.00 N HETATM 221 CA HYP A 16 6.617 -1.753 -2.939 1.00 0.00 C HETATM 222 C HYP A 16 6.950 -0.278 -3.129 1.00 0.00 C HETATM 223 O HYP A 16 7.207 0.179 -4.242 1.00 0.00 O HETATM 224 CB HYP A 16 7.903 -2.578 -2.864 1.00 0.00 C HETATM 225 CG HYP A 16 7.595 -3.873 -3.552 1.00 0.00 C HETATM 226 CD HYP A 16 6.270 -3.746 -4.249 1.00 0.00 C HETATM 227 OD1 HYP A 16 7.507 -4.937 -2.628 1.00 0.00 O HETATM 0 HD23 HYP A 16 5.522 -4.405 -3.808 1.00 0.00 H new HETATM 0 HD22 HYP A 16 6.346 -4.010 -5.304 1.00 0.00 H new HETATM 0 HG HYP A 16 8.398 -4.085 -4.258 1.00 0.00 H new HETATM 0 HD1 HYP A 16 6.845 -5.588 -2.941 1.00 0.00 H new HETATM 0 HB3 HYP A 16 8.729 -2.061 -3.353 1.00 0.00 H new HETATM 0 HB2 HYP A 16 8.201 -2.746 -1.829 1.00 0.00 H new HETATM 0 HA HYP A 16 6.008 -1.784 -2.035 1.00 0.00 H new ATOM 235 N HIS A 17 6.964 0.447 -2.012 1.00 0.00 N ATOM 236 CA HIS A 17 7.285 1.875 -1.985 1.00 0.00 C ATOM 237 C HIS A 17 6.271 2.703 -2.766 1.00 0.00 C ATOM 238 O HIS A 17 6.571 3.791 -3.252 1.00 0.00 O ATOM 239 CB HIS A 17 8.723 2.104 -2.487 1.00 0.00 C ATOM 240 CG HIS A 17 9.205 3.525 -2.401 1.00 0.00 C ATOM 241 ND1 HIS A 17 9.243 4.244 -1.222 1.00 0.00 N ATOM 242 CD2 HIS A 17 9.670 4.360 -3.362 1.00 0.00 C ATOM 243 CE1 HIS A 17 9.708 5.456 -1.464 1.00 0.00 C ATOM 244 NE2 HIS A 17 9.975 5.552 -2.753 1.00 0.00 N ATOM 0 H HIS A 17 6.752 0.058 -1.093 1.00 0.00 H new ATOM 0 HA HIS A 17 7.226 2.217 -0.952 1.00 0.00 H new ATOM 0 HB2 HIS A 17 9.398 1.471 -1.911 1.00 0.00 H new ATOM 0 HB3 HIS A 17 8.786 1.776 -3.525 1.00 0.00 H new ATOM 0 HD2 HIS A 17 9.780 4.130 -4.412 1.00 0.00 H new ATOM 0 HE1 HIS A 17 9.846 6.237 -0.731 1.00 0.00 H new ATOM 0 HE2 HIS A 17 10.348 6.378 -3.221 1.00 0.00 H new ATOM 252 N VAL A 18 5.053 2.208 -2.828 1.00 0.00 N ATOM 253 CA VAL A 18 3.989 2.931 -3.487 1.00 0.00 C ATOM 254 C VAL A 18 3.550 4.083 -2.590 1.00 0.00 C ATOM 255 O VAL A 18 3.361 5.213 -3.034 1.00 0.00 O ATOM 256 CB VAL A 18 2.795 2.010 -3.794 1.00 0.00 C ATOM 257 CG1 VAL A 18 1.532 2.821 -3.996 1.00 0.00 C ATOM 258 CG2 VAL A 18 3.087 1.165 -5.021 1.00 0.00 C ATOM 0 H VAL A 18 4.777 1.310 -2.431 1.00 0.00 H new ATOM 0 HA VAL A 18 4.358 3.317 -4.437 1.00 0.00 H new ATOM 0 HB VAL A 18 2.641 1.347 -2.942 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.700 2.151 -4.212 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.315 3.389 -3.091 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.670 3.508 -4.831 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.235 0.518 -5.228 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.265 1.816 -5.877 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.971 0.554 -4.840 1.00 0.00 H new ATOM 268 N CYS A 19 3.416 3.774 -1.310 1.00 0.00 N ATOM 269 CA CYS A 19 3.022 4.758 -0.315 1.00 0.00 C ATOM 270 C CYS A 19 4.253 5.443 0.267 1.00 0.00 C ATOM 271 O CYS A 19 5.353 4.877 0.248 1.00 0.00 O ATOM 272 CB CYS A 19 2.218 4.080 0.793 1.00 0.00 C ATOM 273 SG CYS A 19 1.701 5.185 2.144 1.00 0.00 S ATOM 0 H CYS A 19 3.576 2.840 -0.933 1.00 0.00 H new ATOM 0 HA CYS A 19 2.399 5.515 -0.792 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.330 3.626 0.353 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.815 3.270 1.213 1.00 0.00 H new TER 278 CYS A 19