USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=3 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 CGUHE22 : A 4 CGUOE22 : A 4 CGU CD2 :(short bond) 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 1 ILE N :NH3+ 180:sc= 0.287 (180deg=-0.873) USER MOD Set 1.2: A 4 CGUOE12 : rot -130:sc= 1.66 USER MOD Single : A 7 SER OG : rot 65:sc= 1.26 USER MOD Single : A 8 ASN : amide:sc= 0.146 K(o=0.15,f=-4.7!) USER MOD Single : A 14 ASN : amide:sc= -1.48! K(o=-1.5!,f=0) USER MOD Single : A 15 ASN : amide:sc= -1.34! K(o=-1.3!,f=-0.28) USER MOD Single : A 16 HYP OD1 : rot 156:sc= 0.84 USER MOD Single : A 17 HIS : no HD1:sc= -0.319 X(o=-0.32,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -7.820 6.681 -1.838 1.00 0.00 N ATOM 2 CA ILE A 1 -6.393 6.385 -1.840 1.00 0.00 C ATOM 3 C ILE A 1 -5.769 6.847 -0.522 1.00 0.00 C ATOM 4 O ILE A 1 -4.721 7.499 -0.491 1.00 0.00 O ATOM 5 CB ILE A 1 -5.673 7.058 -3.036 1.00 0.00 C ATOM 6 CG1 ILE A 1 -6.500 6.908 -4.320 1.00 0.00 C ATOM 7 CG2 ILE A 1 -4.285 6.456 -3.236 1.00 0.00 C ATOM 8 CD1 ILE A 1 -6.701 5.472 -4.763 1.00 0.00 C ATOM 0 H1 ILE A 1 -8.241 6.366 -2.735 1.00 0.00 H new ATOM 0 H2 ILE A 1 -8.277 6.183 -1.047 1.00 0.00 H new ATOM 0 H3 ILE A 1 -7.962 7.706 -1.730 1.00 0.00 H new ATOM 0 HA ILE A 1 -6.271 5.307 -1.945 1.00 0.00 H new ATOM 0 HB ILE A 1 -5.565 8.119 -2.811 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -7.476 7.370 -4.167 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -6.009 7.459 -5.122 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -3.796 6.942 -4.080 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -3.690 6.607 -2.336 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -4.377 5.388 -3.435 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -7.295 5.453 -5.677 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -5.732 5.010 -4.950 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -7.221 4.919 -3.981 1.00 0.00 H new ATOM 20 N ARG A 2 -6.436 6.520 0.575 1.00 0.00 N ATOM 21 CA ARG A 2 -5.963 6.903 1.889 1.00 0.00 C ATOM 22 C ARG A 2 -5.053 5.832 2.481 1.00 0.00 C ATOM 23 O ARG A 2 -3.833 5.987 2.498 1.00 0.00 O ATOM 24 CB ARG A 2 -7.151 7.196 2.820 1.00 0.00 C ATOM 25 CG ARG A 2 -6.783 7.471 4.282 1.00 0.00 C ATOM 26 CD ARG A 2 -5.822 8.650 4.449 1.00 0.00 C ATOM 27 NE ARG A 2 -4.415 8.249 4.330 1.00 0.00 N ATOM 28 CZ ARG A 2 -3.790 7.418 5.179 1.00 0.00 C ATOM 29 NH1 ARG A 2 -4.396 6.994 6.283 1.00 0.00 N ATOM 30 NH2 ARG A 2 -2.548 7.024 4.931 1.00 0.00 N ATOM 0 H ARG A 2 -7.307 5.990 0.577 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.373 7.814 1.788 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.693 8.058 2.430 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -7.835 6.348 2.788 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -7.693 7.669 4.848 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.329 6.577 4.710 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.046 9.406 3.697 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.984 9.111 5.423 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.876 8.627 3.550 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.346 7.300 6.493 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -3.911 6.363 6.921 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.066 7.352 4.094 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.075 6.393 5.577 1.00 0.00 H new ATOM 44 N ASP A 3 -5.647 4.755 2.969 1.00 0.00 N ATOM 45 CA ASP A 3 -4.882 3.668 3.575 1.00 0.00 C ATOM 46 C ASP A 3 -5.501 2.336 3.213 1.00 0.00 C ATOM 47 O ASP A 3 -5.572 1.410 4.020 1.00 0.00 O ATOM 48 CB ASP A 3 -4.833 3.842 5.093 1.00 0.00 C ATOM 49 CG ASP A 3 -3.417 4.000 5.606 1.00 0.00 C ATOM 50 OD1 ASP A 3 -2.480 3.563 4.907 1.00 0.00 O ATOM 51 OD2 ASP A 3 -3.243 4.569 6.706 1.00 0.00 O ATOM 0 H ASP A 3 -6.656 4.607 2.959 1.00 0.00 H new ATOM 0 HA ASP A 3 -3.862 3.694 3.191 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -5.420 4.716 5.376 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -5.296 2.979 5.571 1.00 0.00 H new HETATM 56 N CGU A 4 -5.950 2.271 1.980 1.00 0.00 N HETATM 57 CA CGU A 4 -6.584 1.088 1.432 1.00 0.00 C HETATM 58 C CGU A 4 -5.528 0.151 0.865 1.00 0.00 C HETATM 59 O CGU A 4 -5.395 -0.998 1.289 1.00 0.00 O HETATM 60 CB CGU A 4 -7.551 1.531 0.333 1.00 0.00 C HETATM 61 CG CGU A 4 -7.357 2.993 -0.053 1.00 0.00 C HETATM 62 CD1 CGU A 4 -8.698 3.675 -0.256 1.00 0.00 C HETATM 63 CD2 CGU A 4 -6.300 3.098 -1.141 1.00 0.00 C HETATM 64 OE11 CGU A 4 -9.650 3.007 -0.708 1.00 0.00 O HETATM 65 OE12 CGU A 4 -8.800 4.879 0.078 1.00 0.00 O HETATM 66 OE21 CGU A 4 -5.112 3.282 -0.783 1.00 0.00 O HETATM 67 OE22 CGU A 4 -6.635 2.961 -2.331 1.00 0.00 O HETATM 0 HE12 CGU A 4 -9.594 4.996 0.640 1.00 0.00 H new HETATM 0 HG CGU A 4 -6.930 3.589 0.753 1.00 0.00 H new HETATM 0 HB3 CGU A 4 -7.410 0.903 -0.547 1.00 0.00 H new HETATM 0 HB2 CGU A 4 -8.576 1.380 0.671 1.00 0.00 H new HETATM 0 HA CGU A 4 -7.129 0.554 2.210 1.00 0.00 H new ATOM 73 N CYS A 5 -4.781 0.664 -0.098 1.00 0.00 N ATOM 74 CA CYS A 5 -3.725 -0.081 -0.746 1.00 0.00 C ATOM 75 C CYS A 5 -2.409 0.156 -0.004 1.00 0.00 C ATOM 76 O CYS A 5 -1.559 -0.726 0.078 1.00 0.00 O ATOM 77 CB CYS A 5 -3.613 0.374 -2.206 1.00 0.00 C ATOM 78 SG CYS A 5 -3.071 -0.909 -3.397 1.00 0.00 S ATOM 0 H CYS A 5 -4.894 1.614 -0.451 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.949 -1.148 -0.725 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.584 0.753 -2.525 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.913 1.208 -2.255 1.00 0.00 H new ATOM 83 N CYS A 6 -2.252 1.366 0.534 1.00 0.00 N ATOM 84 CA CYS A 6 -1.039 1.742 1.258 1.00 0.00 C ATOM 85 C CYS A 6 -0.734 0.759 2.390 1.00 0.00 C ATOM 86 O CYS A 6 0.290 0.074 2.365 1.00 0.00 O ATOM 87 CB CYS A 6 -1.180 3.162 1.810 1.00 0.00 C ATOM 88 SG CYS A 6 0.395 3.925 2.319 1.00 0.00 S ATOM 0 H CYS A 6 -2.953 2.105 0.481 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.204 1.709 0.558 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.647 3.790 1.051 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.854 3.142 2.666 1.00 0.00 H new ATOM 93 N SER A 7 -1.625 0.675 3.369 1.00 0.00 N ATOM 94 CA SER A 7 -1.437 -0.240 4.487 1.00 0.00 C ATOM 95 C SER A 7 -2.037 -1.611 4.175 1.00 0.00 C ATOM 96 O SER A 7 -2.622 -2.266 5.040 1.00 0.00 O ATOM 97 CB SER A 7 -2.048 0.344 5.761 1.00 0.00 C ATOM 98 OG SER A 7 -1.360 1.518 6.158 1.00 0.00 O ATOM 0 H SER A 7 -2.482 1.227 3.412 1.00 0.00 H new ATOM 0 HA SER A 7 -0.367 -0.372 4.648 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.100 0.573 5.593 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.007 -0.395 6.561 1.00 0.00 H new ATOM 0 HG SER A 7 -1.478 2.213 5.477 1.00 0.00 H new ATOM 104 N ASN A 8 -1.875 -2.047 2.935 1.00 0.00 N ATOM 105 CA ASN A 8 -2.382 -3.340 2.506 1.00 0.00 C ATOM 106 C ASN A 8 -1.216 -4.285 2.263 1.00 0.00 C ATOM 107 O ASN A 8 -0.314 -3.966 1.494 1.00 0.00 O ATOM 108 CB ASN A 8 -3.204 -3.187 1.225 1.00 0.00 C ATOM 109 CG ASN A 8 -3.974 -4.440 0.855 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.391 -5.488 0.572 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.293 -4.337 0.845 1.00 0.00 N ATOM 0 H ASN A 8 -1.394 -1.521 2.206 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.024 -3.749 3.286 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.904 -2.361 1.347 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.538 -2.922 0.404 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.866 -5.144 0.597 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.737 -3.451 1.086 1.00 0.00 H new ATOM 118 N PRO A 9 -1.209 -5.452 2.919 1.00 0.00 N ATOM 119 CA PRO A 9 -0.130 -6.432 2.772 1.00 0.00 C ATOM 120 C PRO A 9 0.083 -6.865 1.321 1.00 0.00 C ATOM 121 O PRO A 9 1.211 -6.857 0.826 1.00 0.00 O ATOM 122 CB PRO A 9 -0.589 -7.622 3.628 1.00 0.00 C ATOM 123 CG PRO A 9 -2.041 -7.392 3.885 1.00 0.00 C ATOM 124 CD PRO A 9 -2.237 -5.904 3.866 1.00 0.00 C ATOM 0 HA PRO A 9 0.828 -6.016 3.083 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.427 -8.566 3.107 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.029 -7.673 4.561 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.653 -7.875 3.123 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.338 -7.812 4.846 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.239 -5.632 3.535 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.098 -5.465 4.854 1.00 0.00 H new ATOM 132 N ALA A 10 -1.000 -7.226 0.642 1.00 0.00 N ATOM 133 CA ALA A 10 -0.922 -7.655 -0.750 1.00 0.00 C ATOM 134 C ALA A 10 -0.409 -6.529 -1.638 1.00 0.00 C ATOM 135 O ALA A 10 0.501 -6.726 -2.444 1.00 0.00 O ATOM 136 CB ALA A 10 -2.282 -8.139 -1.234 1.00 0.00 C ATOM 0 H ALA A 10 -1.942 -7.230 1.032 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.216 -8.483 -0.812 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.206 -8.455 -2.274 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.608 -8.980 -0.622 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.007 -7.329 -1.153 1.00 0.00 H new ATOM 142 N CYS A 11 -0.988 -5.348 -1.468 1.00 0.00 N ATOM 143 CA CYS A 11 -0.595 -4.171 -2.237 1.00 0.00 C ATOM 144 C CYS A 11 0.871 -3.835 -1.982 1.00 0.00 C ATOM 145 O CYS A 11 1.619 -3.534 -2.909 1.00 0.00 O ATOM 146 CB CYS A 11 -1.493 -2.989 -1.865 1.00 0.00 C ATOM 147 SG CYS A 11 -1.204 -1.460 -2.818 1.00 0.00 S ATOM 0 H CYS A 11 -1.738 -5.177 -0.798 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.714 -4.382 -3.300 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.533 -3.288 -1.996 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.356 -2.769 -0.806 1.00 0.00 H new ATOM 152 N ARG A 12 1.271 -3.903 -0.718 1.00 0.00 N ATOM 153 CA ARG A 12 2.645 -3.622 -0.317 1.00 0.00 C ATOM 154 C ARG A 12 3.619 -4.595 -0.976 1.00 0.00 C ATOM 155 O ARG A 12 4.708 -4.205 -1.385 1.00 0.00 O ATOM 156 CB ARG A 12 2.775 -3.708 1.204 1.00 0.00 C ATOM 157 CG ARG A 12 4.129 -3.268 1.730 1.00 0.00 C ATOM 158 CD ARG A 12 4.252 -3.528 3.223 1.00 0.00 C ATOM 159 NE ARG A 12 5.570 -3.157 3.750 1.00 0.00 N ATOM 160 CZ ARG A 12 6.717 -3.760 3.416 1.00 0.00 C ATOM 161 NH1 ARG A 12 6.722 -4.771 2.549 1.00 0.00 N ATOM 162 NH2 ARG A 12 7.863 -3.352 3.954 1.00 0.00 N ATOM 0 H ARG A 12 0.655 -4.153 0.056 1.00 0.00 H new ATOM 0 HA ARG A 12 2.894 -2.613 -0.645 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.001 -3.092 1.661 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.591 -4.736 1.517 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.918 -3.801 1.200 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.272 -2.206 1.531 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.482 -2.966 3.751 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.069 -4.584 3.421 1.00 0.00 H new ATOM 0 HE ARG A 12 5.615 -2.386 4.417 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.847 -5.091 2.134 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.601 -5.225 2.300 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.867 -2.580 4.621 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.738 -3.811 3.700 1.00 0.00 H new ATOM 176 N VAL A 13 3.226 -5.862 -1.066 1.00 0.00 N ATOM 177 CA VAL A 13 4.075 -6.879 -1.679 1.00 0.00 C ATOM 178 C VAL A 13 4.167 -6.672 -3.190 1.00 0.00 C ATOM 179 O VAL A 13 5.245 -6.770 -3.775 1.00 0.00 O ATOM 180 CB VAL A 13 3.563 -8.309 -1.381 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.361 -9.351 -2.151 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.626 -8.597 0.111 1.00 0.00 C ATOM 0 H VAL A 13 2.330 -6.208 -0.724 1.00 0.00 H new ATOM 0 HA VAL A 13 5.067 -6.772 -1.241 1.00 0.00 H new ATOM 0 HB VAL A 13 2.525 -8.367 -1.708 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.978 -10.345 -1.921 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.267 -9.164 -3.221 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.411 -9.291 -1.863 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.262 -9.607 0.302 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.657 -8.511 0.455 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.004 -7.880 0.647 1.00 0.00 H new ATOM 192 N ASN A 14 3.029 -6.385 -3.810 1.00 0.00 N ATOM 193 CA ASN A 14 2.967 -6.161 -5.251 1.00 0.00 C ATOM 194 C ASN A 14 3.697 -4.888 -5.636 1.00 0.00 C ATOM 195 O ASN A 14 4.518 -4.880 -6.554 1.00 0.00 O ATOM 196 CB ASN A 14 1.516 -6.065 -5.710 1.00 0.00 C ATOM 197 CG ASN A 14 0.748 -7.373 -5.578 1.00 0.00 C ATOM 198 OD1 ASN A 14 -0.455 -7.424 -5.820 1.00 0.00 O ATOM 199 ND2 ASN A 14 1.437 -8.442 -5.203 1.00 0.00 N ATOM 0 H ASN A 14 2.130 -6.301 -3.335 1.00 0.00 H new ATOM 0 HA ASN A 14 3.451 -7.007 -5.740 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.009 -5.295 -5.128 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.493 -5.743 -6.751 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.969 -9.343 -5.108 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.435 -8.363 -5.010 1.00 0.00 H new ATOM 206 N ASN A 15 3.397 -3.813 -4.923 1.00 0.00 N ATOM 207 CA ASN A 15 4.023 -2.523 -5.177 1.00 0.00 C ATOM 208 C ASN A 15 4.742 -2.015 -3.927 1.00 0.00 C ATOM 209 O ASN A 15 4.156 -1.323 -3.091 1.00 0.00 O ATOM 210 CB ASN A 15 2.979 -1.500 -5.639 1.00 0.00 C ATOM 211 CG ASN A 15 2.451 -1.776 -7.036 1.00 0.00 C ATOM 212 OD1 ASN A 15 1.831 -2.806 -7.292 1.00 0.00 O ATOM 213 ND2 ASN A 15 2.690 -0.851 -7.954 1.00 0.00 N ATOM 0 H ASN A 15 2.720 -3.808 -4.160 1.00 0.00 H new ATOM 0 HA ASN A 15 4.759 -2.654 -5.970 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.146 -1.498 -4.936 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.420 -0.503 -5.614 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.356 -0.982 -8.909 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.208 -0.008 -7.706 1.00 0.00 H new HETATM 220 N HYP A 16 6.030 -2.368 -3.774 1.00 0.00 N HETATM 221 CA HYP A 16 6.825 -1.966 -2.620 1.00 0.00 C HETATM 222 C HYP A 16 7.288 -0.516 -2.677 1.00 0.00 C HETATM 223 O HYP A 16 7.796 -0.052 -3.696 1.00 0.00 O HETATM 224 CB HYP A 16 8.035 -2.899 -2.676 1.00 0.00 C HETATM 225 CG HYP A 16 7.576 -4.101 -3.437 1.00 0.00 C HETATM 226 CD HYP A 16 6.315 -3.752 -4.177 1.00 0.00 C HETATM 227 OD1 HYP A 16 7.296 -5.180 -2.570 1.00 0.00 O HETATM 0 HD23 HYP A 16 5.498 -4.421 -3.908 1.00 0.00 H new HETATM 0 HD22 HYP A 16 6.451 -3.832 -5.255 1.00 0.00 H new HETATM 0 HG HYP A 16 8.370 -4.397 -4.123 1.00 0.00 H new HETATM 0 HD1 HYP A 16 6.664 -5.791 -3.002 1.00 0.00 H new HETATM 0 HB3 HYP A 16 8.879 -2.419 -3.172 1.00 0.00 H new HETATM 0 HB2 HYP A 16 8.367 -3.172 -1.674 1.00 0.00 H new HETATM 0 HA HYP A 16 6.242 -2.036 -1.702 1.00 0.00 H new ATOM 235 N HIS A 17 7.125 0.174 -1.550 1.00 0.00 N ATOM 236 CA HIS A 17 7.530 1.570 -1.394 1.00 0.00 C ATOM 237 C HIS A 17 6.894 2.467 -2.446 1.00 0.00 C ATOM 238 O HIS A 17 7.449 3.496 -2.827 1.00 0.00 O ATOM 239 CB HIS A 17 9.060 1.681 -1.422 1.00 0.00 C ATOM 240 CG HIS A 17 9.604 3.003 -0.954 1.00 0.00 C ATOM 241 ND1 HIS A 17 10.931 3.360 -1.092 1.00 0.00 N ATOM 242 CD2 HIS A 17 9.002 4.047 -0.330 1.00 0.00 C ATOM 243 CE1 HIS A 17 11.118 4.561 -0.576 1.00 0.00 C ATOM 244 NE2 HIS A 17 9.966 4.999 -0.109 1.00 0.00 N ATOM 0 H HIS A 17 6.704 -0.224 -0.711 1.00 0.00 H new ATOM 0 HA HIS A 17 7.171 1.918 -0.425 1.00 0.00 H new ATOM 0 HB2 HIS A 17 9.479 0.890 -0.800 1.00 0.00 H new ATOM 0 HB3 HIS A 17 9.405 1.502 -2.440 1.00 0.00 H new ATOM 0 HD2 HIS A 17 7.959 4.116 -0.058 1.00 0.00 H new ATOM 0 HE1 HIS A 17 12.057 5.094 -0.542 1.00 0.00 H new ATOM 0 HE2 HIS A 17 9.815 5.900 0.344 1.00 0.00 H new ATOM 252 N VAL A 18 5.711 2.097 -2.878 1.00 0.00 N ATOM 253 CA VAL A 18 4.988 2.895 -3.839 1.00 0.00 C ATOM 254 C VAL A 18 4.252 4.004 -3.097 1.00 0.00 C ATOM 255 O VAL A 18 4.204 5.149 -3.540 1.00 0.00 O ATOM 256 CB VAL A 18 4.016 2.033 -4.666 1.00 0.00 C ATOM 257 CG1 VAL A 18 2.854 2.864 -5.173 1.00 0.00 C ATOM 258 CG2 VAL A 18 4.756 1.388 -5.827 1.00 0.00 C ATOM 0 H VAL A 18 5.229 1.249 -2.579 1.00 0.00 H new ATOM 0 HA VAL A 18 5.691 3.336 -4.545 1.00 0.00 H new ATOM 0 HB VAL A 18 3.614 1.250 -4.023 1.00 0.00 H new ATOM 0 HG11 VAL A 18 2.182 2.233 -5.754 1.00 0.00 H new ATOM 0 HG12 VAL A 18 2.313 3.288 -4.327 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.231 3.670 -5.803 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.062 0.780 -6.408 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.180 2.164 -6.465 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.557 0.757 -5.442 1.00 0.00 H new ATOM 268 N CYS A 19 3.708 3.653 -1.941 1.00 0.00 N ATOM 269 CA CYS A 19 3.003 4.615 -1.109 1.00 0.00 C ATOM 270 C CYS A 19 3.976 5.281 -0.143 1.00 0.00 C ATOM 271 O CYS A 19 5.045 4.732 0.147 1.00 0.00 O ATOM 272 CB CYS A 19 1.875 3.934 -0.333 1.00 0.00 C ATOM 273 SG CYS A 19 0.911 5.066 0.721 1.00 0.00 S ATOM 0 H CYS A 19 3.742 2.708 -1.558 1.00 0.00 H new ATOM 0 HA CYS A 19 2.565 5.376 -1.755 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.201 3.451 -1.041 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.300 3.147 0.290 1.00 0.00 H new TER 278 CYS A 19