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+ -152:sc= -1.57 (180deg=-3.67!) USER MOD Single : A 4 CGUOE12 : rot 167:sc= 0 USER MOD Single : A 4 CGUOE22 : rot 178:sc= 0 USER MOD Single : A 7 SER OG : rot 71:sc= 1.32 USER MOD Single : A 8 ASN : amide:sc= -0.0147 K(o=-0.015,f=-6.9!) USER MOD Single : A 14 ASN : amide:sc= -1.48! K(o=-1.5!,f=-0.0073) USER MOD Single : A 15 ASN : amide:sc= -1.1! K(o=-1.1!,f=-0.039) USER MOD Single : A 16 HYP OD1 : rot 79:sc= 0.605 USER MOD Single : A 17 HIS : no HE2:sc= 0.613 K(o=0.61,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -4.763 3.804 10.085 1.00 0.00 N ATOM 2 CA ILE A 1 -5.192 3.364 8.765 1.00 0.00 C ATOM 3 C ILE A 1 -5.216 4.549 7.804 1.00 0.00 C ATOM 4 O ILE A 1 -5.735 5.616 8.137 1.00 0.00 O ATOM 5 CB ILE A 1 -6.594 2.694 8.800 1.00 0.00 C ATOM 6 CG1 ILE A 1 -6.577 1.412 9.646 1.00 0.00 C ATOM 7 CG2 ILE A 1 -7.080 2.380 7.391 1.00 0.00 C ATOM 8 CD1 ILE A 1 -6.648 1.650 11.141 1.00 0.00 C ATOM 0 H1 ILE A 1 -4.301 3.015 10.581 1.00 0.00 H new ATOM 0 H2 ILE A 1 -4.092 4.592 9.987 1.00 0.00 H new ATOM 0 H3 ILE A 1 -5.590 4.119 10.632 1.00 0.00 H new ATOM 0 HA ILE A 1 -4.475 2.619 8.421 1.00 0.00 H new ATOM 0 HB ILE A 1 -7.283 3.402 9.261 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -7.417 0.784 9.350 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -5.668 0.855 9.421 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -8.063 1.912 7.441 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -7.147 3.303 6.815 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -6.379 1.700 6.907 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -6.631 0.693 11.663 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -5.794 2.250 11.455 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -7.571 2.178 11.382 1.00 0.00 H new ATOM 20 N ARG A 2 -4.646 4.359 6.621 1.00 0.00 N ATOM 21 CA ARG A 2 -4.594 5.401 5.612 1.00 0.00 C ATOM 22 C ARG A 2 -4.126 4.817 4.289 1.00 0.00 C ATOM 23 O ARG A 2 -3.123 4.104 4.254 1.00 0.00 O ATOM 24 CB ARG A 2 -3.649 6.526 6.046 1.00 0.00 C ATOM 25 CG ARG A 2 -3.619 7.705 5.088 1.00 0.00 C ATOM 26 CD ARG A 2 -2.572 8.729 5.498 1.00 0.00 C ATOM 27 NE ARG A 2 -2.566 9.900 4.616 1.00 0.00 N ATOM 28 CZ ARG A 2 -3.509 10.849 4.614 1.00 0.00 C ATOM 29 NH1 ARG A 2 -4.510 10.804 5.492 1.00 0.00 N ATOM 30 NH2 ARG A 2 -3.440 11.853 3.744 1.00 0.00 N ATOM 0 H ARG A 2 -4.210 3.482 6.338 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.595 5.815 5.490 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.948 6.879 7.033 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.641 6.124 6.144 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.407 7.350 4.079 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.601 8.178 5.060 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.761 9.049 6.523 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -1.587 8.263 5.487 1.00 0.00 H new ATOM 0 HE ARG A 2 -1.791 9.998 3.960 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.560 10.044 6.170 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.226 11.530 5.486 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.668 11.899 3.079 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.159 12.577 3.742 1.00 0.00 H new ATOM 44 N ASP A 3 -4.865 5.123 3.219 1.00 0.00 N ATOM 45 CA ASP A 3 -4.558 4.638 1.868 1.00 0.00 C ATOM 46 C ASP A 3 -4.768 3.123 1.782 1.00 0.00 C ATOM 47 O ASP A 3 -4.177 2.350 2.545 1.00 0.00 O ATOM 48 CB ASP A 3 -3.130 5.040 1.478 1.00 0.00 C ATOM 49 CG ASP A 3 -2.742 4.640 0.065 1.00 0.00 C ATOM 50 OD1 ASP A 3 -2.683 3.429 -0.223 1.00 0.00 O ATOM 51 OD2 ASP A 3 -2.468 5.543 -0.748 1.00 0.00 O ATOM 0 H ASP A 3 -5.695 5.715 3.264 1.00 0.00 H new ATOM 0 HA ASP A 3 -5.241 5.101 1.156 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -3.026 6.120 1.581 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.431 4.585 2.179 1.00 0.00 H new HETATM 56 N CGU A 4 -5.644 2.715 0.874 1.00 0.00 N HETATM 57 CA CGU A 4 -5.990 1.307 0.690 1.00 0.00 C HETATM 58 C CGU A 4 -4.772 0.442 0.390 1.00 0.00 C HETATM 59 O CGU A 4 -4.643 -0.656 0.926 1.00 0.00 O HETATM 60 CB CGU A 4 -7.024 1.150 -0.431 1.00 0.00 C HETATM 61 CG CGU A 4 -7.434 2.458 -1.093 1.00 0.00 C HETATM 62 CD1 CGU A 4 -8.443 3.185 -0.210 1.00 0.00 C HETATM 63 CD2 CGU A 4 -7.791 2.196 -2.551 1.00 0.00 C HETATM 64 OE11 CGU A 4 -9.544 2.640 0.022 1.00 0.00 O HETATM 65 OE12 CGU A 4 -8.110 4.287 0.287 1.00 0.00 O HETATM 66 OE21 CGU A 4 -7.882 1.006 -2.937 1.00 0.00 O HETATM 67 OE22 CGU A 4 -7.951 3.172 -3.316 1.00 0.00 O HETATM 0 HE22 CGU A 4 -8.148 2.850 -4.220 1.00 0.00 H new HETATM 0 HE12 CGU A 4 -8.902 4.733 0.654 1.00 0.00 H new HETATM 0 HG CGU A 4 -6.620 3.179 -1.167 1.00 0.00 H new HETATM 0 HB3 CGU A 4 -6.619 0.483 -1.192 1.00 0.00 H new HETATM 0 HB2 CGU A 4 -7.913 0.668 -0.024 1.00 0.00 H new HETATM 0 HA CGU A 4 -6.415 0.962 1.633 1.00 0.00 H new ATOM 73 N CYS A 5 -3.884 0.929 -0.463 1.00 0.00 N ATOM 74 CA CYS A 5 -2.685 0.183 -0.819 1.00 0.00 C ATOM 75 C CYS A 5 -1.665 0.221 0.315 1.00 0.00 C ATOM 76 O CYS A 5 -1.014 -0.783 0.612 1.00 0.00 O ATOM 77 CB CYS A 5 -2.062 0.734 -2.103 1.00 0.00 C ATOM 78 SG CYS A 5 -0.609 -0.208 -2.678 1.00 0.00 S ATOM 0 H CYS A 5 -3.970 1.836 -0.921 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.977 -0.853 -0.990 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.816 0.737 -2.890 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.769 1.771 -1.938 1.00 0.00 H new ATOM 83 N CYS A 6 -1.532 1.384 0.940 1.00 0.00 N ATOM 84 CA CYS A 6 -0.597 1.569 2.041 1.00 0.00 C ATOM 85 C CYS A 6 -0.948 0.629 3.184 1.00 0.00 C ATOM 86 O CYS A 6 -0.096 -0.095 3.700 1.00 0.00 O ATOM 87 CB CYS A 6 -0.647 3.018 2.523 1.00 0.00 C ATOM 88 SG CYS A 6 0.795 3.545 3.506 1.00 0.00 S ATOM 0 H CYS A 6 -2.065 2.220 0.700 1.00 0.00 H new ATOM 0 HA CYS A 6 0.411 1.343 1.695 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.737 3.672 1.656 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.548 3.157 3.121 1.00 0.00 H new ATOM 93 N SER A 7 -2.220 0.627 3.553 1.00 0.00 N ATOM 94 CA SER A 7 -2.710 -0.236 4.614 1.00 0.00 C ATOM 95 C SER A 7 -3.106 -1.598 4.040 1.00 0.00 C ATOM 96 O SER A 7 -4.166 -2.138 4.359 1.00 0.00 O ATOM 97 CB SER A 7 -3.907 0.420 5.307 1.00 0.00 C ATOM 98 OG SER A 7 -3.605 1.753 5.698 1.00 0.00 O ATOM 0 H SER A 7 -2.935 1.218 3.129 1.00 0.00 H new ATOM 0 HA SER A 7 -1.918 -0.385 5.348 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.765 0.421 4.635 1.00 0.00 H new ATOM 0 HB3 SER A 7 -4.189 -0.164 6.183 1.00 0.00 H new ATOM 0 HG SER A 7 -3.547 2.322 4.902 1.00 0.00 H new ATOM 104 N ASN A 8 -2.253 -2.144 3.179 1.00 0.00 N ATOM 105 CA ASN A 8 -2.526 -3.429 2.553 1.00 0.00 C ATOM 106 C ASN A 8 -1.244 -4.224 2.368 1.00 0.00 C ATOM 107 O ASN A 8 -0.348 -3.813 1.630 1.00 0.00 O ATOM 108 CB ASN A 8 -3.181 -3.214 1.188 1.00 0.00 C ATOM 109 CG ASN A 8 -3.885 -4.448 0.665 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.271 -5.494 0.465 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.181 -4.328 0.429 1.00 0.00 N ATOM 0 H ASN A 8 -1.370 -1.717 2.901 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.198 -3.987 3.205 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.899 -2.397 1.261 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.420 -2.906 0.471 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.709 -5.122 0.067 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.652 -3.441 0.609 1.00 0.00 H new ATOM 118 N PRO A 9 -1.141 -5.385 3.026 1.00 0.00 N ATOM 119 CA PRO A 9 0.036 -6.247 2.923 1.00 0.00 C ATOM 120 C PRO A 9 0.236 -6.763 1.501 1.00 0.00 C ATOM 121 O PRO A 9 1.354 -6.784 0.989 1.00 0.00 O ATOM 122 CB PRO A 9 -0.272 -7.410 3.876 1.00 0.00 C ATOM 123 CG PRO A 9 -1.377 -6.922 4.751 1.00 0.00 C ATOM 124 CD PRO A 9 -2.164 -5.953 3.918 1.00 0.00 C ATOM 0 HA PRO A 9 0.954 -5.715 3.175 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.572 -8.301 3.325 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.605 -7.679 4.464 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.004 -7.748 5.086 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.983 -6.438 5.645 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.957 -6.451 3.359 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.638 -5.186 4.530 1.00 0.00 H new ATOM 132 N ALA A 10 -0.861 -7.170 0.869 1.00 0.00 N ATOM 133 CA ALA A 10 -0.820 -7.686 -0.492 1.00 0.00 C ATOM 134 C ALA A 10 -0.341 -6.624 -1.475 1.00 0.00 C ATOM 135 O ALA A 10 0.544 -6.883 -2.288 1.00 0.00 O ATOM 136 CB ALA A 10 -2.186 -8.214 -0.902 1.00 0.00 C ATOM 0 H ALA A 10 -1.793 -7.151 1.282 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.105 -8.508 -0.516 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.137 -8.596 -1.922 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.483 -9.017 -0.228 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.918 -7.408 -0.851 1.00 0.00 H new ATOM 142 N CYS A 11 -0.920 -5.428 -1.390 1.00 0.00 N ATOM 143 CA CYS A 11 -0.535 -4.335 -2.280 1.00 0.00 C ATOM 144 C CYS A 11 0.936 -3.996 -2.075 1.00 0.00 C ATOM 145 O CYS A 11 1.677 -3.810 -3.038 1.00 0.00 O ATOM 146 CB CYS A 11 -1.403 -3.093 -2.046 1.00 0.00 C ATOM 147 SG CYS A 11 -1.404 -1.915 -3.442 1.00 0.00 S ATOM 0 H CYS A 11 -1.652 -5.192 -0.720 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.691 -4.661 -3.308 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.427 -3.410 -1.850 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.051 -2.580 -1.151 1.00 0.00 H new ATOM 152 N ARG A 12 1.351 -3.947 -0.810 1.00 0.00 N ATOM 153 CA ARG A 12 2.739 -3.656 -0.462 1.00 0.00 C ATOM 154 C ARG A 12 3.670 -4.677 -1.120 1.00 0.00 C ATOM 155 O ARG A 12 4.707 -4.313 -1.671 1.00 0.00 O ATOM 156 CB ARG A 12 2.912 -3.677 1.068 1.00 0.00 C ATOM 157 CG ARG A 12 4.192 -3.018 1.589 1.00 0.00 C ATOM 158 CD ARG A 12 5.443 -3.790 1.192 1.00 0.00 C ATOM 159 NE ARG A 12 6.657 -3.257 1.810 1.00 0.00 N ATOM 160 CZ ARG A 12 7.890 -3.589 1.424 1.00 0.00 C ATOM 161 NH1 ARG A 12 8.069 -4.339 0.339 1.00 0.00 N ATOM 162 NH2 ARG A 12 8.945 -3.144 2.100 1.00 0.00 N ATOM 0 H ARG A 12 0.742 -4.106 -0.007 1.00 0.00 H new ATOM 0 HA ARG A 12 2.998 -2.663 -0.829 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.055 -3.178 1.521 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.893 -4.713 1.405 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.258 -2.001 1.202 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.143 -2.944 2.675 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.325 -4.836 1.476 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.551 -3.765 0.108 1.00 0.00 H new ATOM 0 HE ARG A 12 6.555 -2.595 2.579 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.263 -4.660 -0.198 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.012 -4.593 0.044 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.813 -2.547 2.916 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.886 -3.400 1.802 1.00 0.00 H new ATOM 176 N VAL A 13 3.301 -5.951 -1.053 1.00 0.00 N ATOM 177 CA VAL A 13 4.114 -7.010 -1.643 1.00 0.00 C ATOM 178 C VAL A 13 4.147 -6.890 -3.165 1.00 0.00 C ATOM 179 O VAL A 13 5.208 -6.996 -3.781 1.00 0.00 O ATOM 180 CB VAL A 13 3.603 -8.414 -1.243 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.365 -9.506 -1.982 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.722 -8.617 0.259 1.00 0.00 C ATOM 0 H VAL A 13 2.448 -6.276 -0.598 1.00 0.00 H new ATOM 0 HA VAL A 13 5.125 -6.889 -1.253 1.00 0.00 H new ATOM 0 HB VAL A 13 2.552 -8.480 -1.525 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.985 -10.482 -1.681 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.231 -9.380 -3.056 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.425 -9.439 -1.738 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.358 -9.610 0.522 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.766 -8.523 0.557 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.127 -7.864 0.776 1.00 0.00 H new ATOM 192 N ASN A 14 2.981 -6.664 -3.758 1.00 0.00 N ATOM 193 CA ASN A 14 2.860 -6.526 -5.207 1.00 0.00 C ATOM 194 C ASN A 14 3.657 -5.336 -5.709 1.00 0.00 C ATOM 195 O ASN A 14 4.514 -5.468 -6.583 1.00 0.00 O ATOM 196 CB ASN A 14 1.397 -6.350 -5.604 1.00 0.00 C ATOM 197 CG ASN A 14 0.553 -7.598 -5.390 1.00 0.00 C ATOM 198 OD1 ASN A 14 -0.659 -7.578 -5.585 1.00 0.00 O ATOM 199 ND2 ASN A 14 1.185 -8.698 -4.999 1.00 0.00 N ATOM 0 H ASN A 14 2.099 -6.572 -3.255 1.00 0.00 H new ATOM 0 HA ASN A 14 3.256 -7.435 -5.660 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.969 -5.529 -5.028 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.346 -6.063 -6.654 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.662 -9.561 -4.852 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.193 -8.680 -4.846 1.00 0.00 H new ATOM 206 N ASN A 15 3.379 -4.173 -5.146 1.00 0.00 N ATOM 207 CA ASN A 15 4.078 -2.953 -5.526 1.00 0.00 C ATOM 208 C ASN A 15 4.697 -2.290 -4.298 1.00 0.00 C ATOM 209 O ASN A 15 3.994 -1.735 -3.453 1.00 0.00 O ATOM 210 CB ASN A 15 3.133 -1.976 -6.237 1.00 0.00 C ATOM 211 CG ASN A 15 2.876 -2.320 -7.699 1.00 0.00 C ATOM 212 OD1 ASN A 15 2.143 -1.615 -8.389 1.00 0.00 O ATOM 213 ND2 ASN A 15 3.471 -3.399 -8.188 1.00 0.00 N ATOM 0 H ASN A 15 2.672 -4.045 -4.422 1.00 0.00 H new ATOM 0 HA ASN A 15 4.874 -3.222 -6.220 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.181 -1.955 -5.706 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.553 -0.972 -6.178 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.326 -3.664 -9.162 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.074 -3.964 -7.590 1.00 0.00 H new HETATM 220 N HYP A 16 6.032 -2.343 -4.182 1.00 0.00 N HETATM 221 CA HYP A 16 6.745 -1.751 -3.060 1.00 0.00 C HETATM 222 C HYP A 16 7.079 -0.280 -3.269 1.00 0.00 C HETATM 223 O HYP A 16 7.291 0.169 -4.392 1.00 0.00 O HETATM 224 CB HYP A 16 8.022 -2.587 -2.999 1.00 0.00 C HETATM 225 CG HYP A 16 7.632 -3.928 -3.542 1.00 0.00 C HETATM 226 CD HYP A 16 6.320 -3.783 -4.269 1.00 0.00 C HETATM 227 OD1 HYP A 16 7.462 -4.873 -2.504 1.00 0.00 O HETATM 0 HD23 HYP A 16 5.535 -4.378 -3.802 1.00 0.00 H new HETATM 0 HD22 HYP A 16 6.397 -4.114 -5.305 1.00 0.00 H new HETATM 0 HG HYP A 16 8.422 -4.277 -4.206 1.00 0.00 H new HETATM 0 HD1 HYP A 16 6.591 -4.736 -2.076 1.00 0.00 H new HETATM 0 HB3 HYP A 16 8.818 -2.137 -3.593 1.00 0.00 H new HETATM 0 HB2 HYP A 16 8.393 -2.667 -1.977 1.00 0.00 H new HETATM 0 HA HYP A 16 6.150 -1.763 -2.147 1.00 0.00 H new ATOM 235 N HIS A 17 7.138 0.450 -2.157 1.00 0.00 N ATOM 236 CA HIS A 17 7.463 1.873 -2.147 1.00 0.00 C ATOM 237 C HIS A 17 6.431 2.684 -2.919 1.00 0.00 C ATOM 238 O HIS A 17 6.744 3.673 -3.578 1.00 0.00 O ATOM 239 CB HIS A 17 8.884 2.092 -2.684 1.00 0.00 C ATOM 240 CG HIS A 17 9.498 3.426 -2.349 1.00 0.00 C ATOM 241 ND1 HIS A 17 8.998 4.631 -2.797 1.00 0.00 N ATOM 242 CD2 HIS A 17 10.585 3.734 -1.603 1.00 0.00 C ATOM 243 CE1 HIS A 17 9.747 5.617 -2.346 1.00 0.00 C ATOM 244 NE2 HIS A 17 10.718 5.100 -1.617 1.00 0.00 N ATOM 0 H HIS A 17 6.960 0.066 -1.229 1.00 0.00 H new ATOM 0 HA HIS A 17 7.433 2.230 -1.118 1.00 0.00 H new ATOM 0 HB2 HIS A 17 9.528 1.305 -2.292 1.00 0.00 H new ATOM 0 HB3 HIS A 17 8.867 1.980 -3.768 1.00 0.00 H new ATOM 0 HD1 HIS A 17 8.174 4.742 -3.388 1.00 0.00 H new ATOM 0 HD2 HIS A 17 11.229 3.034 -1.091 1.00 0.00 H new ATOM 0 HE1 HIS A 17 9.593 6.668 -2.540 1.00 0.00 H new ATOM 252 N VAL A 18 5.188 2.281 -2.788 1.00 0.00 N ATOM 253 CA VAL A 18 4.100 2.990 -3.421 1.00 0.00 C ATOM 254 C VAL A 18 3.621 4.088 -2.480 1.00 0.00 C ATOM 255 O VAL A 18 3.428 5.235 -2.874 1.00 0.00 O ATOM 256 CB VAL A 18 2.938 2.043 -3.766 1.00 0.00 C ATOM 257 CG1 VAL A 18 1.680 2.833 -4.054 1.00 0.00 C ATOM 258 CG2 VAL A 18 3.306 1.173 -4.954 1.00 0.00 C ATOM 0 H VAL A 18 4.905 1.464 -2.247 1.00 0.00 H new ATOM 0 HA VAL A 18 4.456 3.423 -4.356 1.00 0.00 H new ATOM 0 HB VAL A 18 2.747 1.397 -2.909 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.868 2.148 -4.296 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.410 3.420 -3.176 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.855 3.501 -4.897 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.476 0.507 -5.188 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.519 1.805 -5.816 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.189 0.581 -4.712 1.00 0.00 H new ATOM 268 N CYS A 19 3.463 3.713 -1.221 1.00 0.00 N ATOM 269 CA CYS A 19 3.031 4.640 -0.186 1.00 0.00 C ATOM 270 C CYS A 19 4.237 5.327 0.446 1.00 0.00 C ATOM 271 O CYS A 19 5.369 4.850 0.311 1.00 0.00 O ATOM 272 CB CYS A 19 2.237 3.885 0.880 1.00 0.00 C ATOM 273 SG CYS A 19 1.705 4.897 2.297 1.00 0.00 S ATOM 0 H CYS A 19 3.629 2.763 -0.888 1.00 0.00 H new ATOM 0 HA CYS A 19 2.394 5.402 -0.635 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.355 3.447 0.413 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.846 3.060 1.249 1.00 0.00 H new TER 278 CYS A 19