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 Single : A 1 ILE N :NH3+ -156:sc= -0.212 (180deg=-0.913) USER MOD Single : A 4 CGUOE12 : rot 166:sc= 0 USER MOD Single : A 4 CGUOE22 : rot 179:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.449 K(o=0.45,f=-7.2!) USER MOD Single : A 14 ASN : amide:sc= -1.36! K(o=-1.4!,f=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 16 HYP OD1 : rot 89:sc= 0.488 USER MOD Single : A 17 HIS : no HD1:sc= -0.546 X(o=-0.55,f=-0.55) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -12.853 6.014 -5.482 1.00 0.00 N ATOM 2 CA ILE A 1 -12.328 4.832 -4.816 1.00 0.00 C ATOM 3 C ILE A 1 -11.099 5.193 -3.989 1.00 0.00 C ATOM 4 O ILE A 1 -10.146 5.776 -4.505 1.00 0.00 O ATOM 5 CB ILE A 1 -11.951 3.733 -5.836 1.00 0.00 C ATOM 6 CG1 ILE A 1 -13.160 3.383 -6.710 1.00 0.00 C ATOM 7 CG2 ILE A 1 -11.431 2.494 -5.117 1.00 0.00 C ATOM 8 CD1 ILE A 1 -12.845 2.412 -7.829 1.00 0.00 C ATOM 0 H1 ILE A 1 -13.862 5.875 -5.692 1.00 0.00 H new ATOM 0 H2 ILE A 1 -12.740 6.841 -4.862 1.00 0.00 H new ATOM 0 H3 ILE A 1 -12.333 6.173 -6.369 1.00 0.00 H new ATOM 0 HA ILE A 1 -13.111 4.447 -4.162 1.00 0.00 H new ATOM 0 HB ILE A 1 -11.157 4.112 -6.480 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -13.940 2.956 -6.080 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -13.563 4.300 -7.140 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -11.170 1.731 -5.850 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -10.547 2.755 -4.535 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -12.203 2.109 -4.451 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -13.750 2.213 -8.403 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -12.088 2.844 -8.483 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -12.471 1.479 -7.407 1.00 0.00 H new ATOM 20 N ARG A 2 -11.127 4.852 -2.710 1.00 0.00 N ATOM 21 CA ARG A 2 -10.022 5.137 -1.825 1.00 0.00 C ATOM 22 C ARG A 2 -8.948 4.062 -1.954 1.00 0.00 C ATOM 23 O ARG A 2 -9.244 2.869 -1.860 1.00 0.00 O ATOM 24 CB ARG A 2 -10.512 5.237 -0.373 1.00 0.00 C ATOM 25 CG ARG A 2 -11.109 3.947 0.175 1.00 0.00 C ATOM 26 CD ARG A 2 -11.603 4.119 1.605 1.00 0.00 C ATOM 27 NE ARG A 2 -12.080 2.858 2.186 1.00 0.00 N ATOM 28 CZ ARG A 2 -11.274 1.870 2.596 1.00 0.00 C ATOM 29 NH1 ARG A 2 -9.964 2.001 2.525 1.00 0.00 N ATOM 30 NH2 ARG A 2 -11.783 0.750 3.095 1.00 0.00 N ATOM 0 H ARG A 2 -11.911 4.375 -2.265 1.00 0.00 H new ATOM 0 HA ARG A 2 -9.587 6.095 -2.109 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -9.677 5.536 0.261 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -11.260 6.027 -0.307 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -11.936 3.630 -0.460 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -10.360 3.156 0.141 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -10.796 4.517 2.220 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -12.409 4.852 1.623 1.00 0.00 H new ATOM 0 HE ARG A 2 -13.087 2.726 2.283 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -9.557 2.860 2.156 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -9.358 1.243 2.840 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -12.794 0.638 3.168 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -11.163 0.002 3.405 1.00 0.00 H new ATOM 44 N ASP A 3 -7.710 4.478 -2.160 1.00 0.00 N ATOM 45 CA ASP A 3 -6.614 3.528 -2.275 1.00 0.00 C ATOM 46 C ASP A 3 -5.983 3.299 -0.916 1.00 0.00 C ATOM 47 O ASP A 3 -5.421 4.217 -0.318 1.00 0.00 O ATOM 48 CB ASP A 3 -5.543 3.998 -3.261 1.00 0.00 C ATOM 49 CG ASP A 3 -4.268 3.177 -3.133 1.00 0.00 C ATOM 50 OD1 ASP A 3 -4.346 1.934 -3.231 1.00 0.00 O ATOM 51 OD2 ASP A 3 -3.191 3.769 -2.910 1.00 0.00 O ATOM 0 H ASP A 3 -7.439 5.457 -2.250 1.00 0.00 H new ATOM 0 HA ASP A 3 -7.032 2.596 -2.656 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -5.925 3.922 -4.279 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -5.319 5.050 -3.083 1.00 0.00 H new HETATM 56 N CGU A 4 -6.068 2.071 -0.438 1.00 0.00 N HETATM 57 CA CGU A 4 -5.492 1.727 0.845 1.00 0.00 C HETATM 58 C CGU A 4 -4.319 0.783 0.656 1.00 0.00 C HETATM 59 O CGU A 4 -4.110 -0.132 1.452 1.00 0.00 O HETATM 60 CB CGU A 4 -6.542 1.101 1.762 1.00 0.00 C HETATM 61 CG CGU A 4 -6.649 1.791 3.112 1.00 0.00 C HETATM 62 CD1 CGU A 4 -7.465 0.928 4.065 1.00 0.00 C HETATM 63 CD2 CGU A 4 -7.049 3.254 2.923 1.00 0.00 C HETATM 64 OE11 CGU A 4 -8.374 0.203 3.589 1.00 0.00 O HETATM 65 OE12 CGU A 4 -7.187 0.956 5.281 1.00 0.00 O HETATM 66 OE21 CGU A 4 -7.933 3.535 2.075 1.00 0.00 O HETATM 67 OE22 CGU A 4 -6.463 4.121 3.603 1.00 0.00 O HETATM 0 HE22 CGU A 4 -6.802 5.009 3.363 1.00 0.00 H new HETATM 0 HE12 CGU A 4 -7.913 0.541 5.792 1.00 0.00 H new HETATM 0 HG CGU A 4 -5.689 1.875 3.622 1.00 0.00 H new HETATM 0 HB3 CGU A 4 -7.513 1.134 1.267 1.00 0.00 H new HETATM 0 HB2 CGU A 4 -6.299 0.050 1.917 1.00 0.00 H new HETATM 0 HA CGU A 4 -5.133 2.641 1.318 1.00 0.00 H new ATOM 73 N CYS A 5 -3.549 1.014 -0.403 1.00 0.00 N ATOM 74 CA CYS A 5 -2.384 0.193 -0.699 1.00 0.00 C ATOM 75 C CYS A 5 -1.386 0.275 0.449 1.00 0.00 C ATOM 76 O CYS A 5 -0.639 -0.668 0.713 1.00 0.00 O ATOM 77 CB CYS A 5 -1.726 0.640 -2.007 1.00 0.00 C ATOM 78 SG CYS A 5 -0.317 -0.397 -2.523 1.00 0.00 S ATOM 0 H CYS A 5 -3.713 1.766 -1.072 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.708 -0.841 -0.816 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.476 0.636 -2.798 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.385 1.669 -1.897 1.00 0.00 H new ATOM 83 N CYS A 6 -1.397 1.408 1.142 1.00 0.00 N ATOM 84 CA CYS A 6 -0.515 1.623 2.273 1.00 0.00 C ATOM 85 C CYS A 6 -0.861 0.651 3.394 1.00 0.00 C ATOM 86 O CYS A 6 0.015 -0.014 3.945 1.00 0.00 O ATOM 87 CB CYS A 6 -0.644 3.064 2.765 1.00 0.00 C ATOM 88 SG CYS A 6 0.798 3.666 3.702 1.00 0.00 S ATOM 0 H CYS A 6 -2.013 2.194 0.935 1.00 0.00 H new ATOM 0 HA CYS A 6 0.515 1.447 1.962 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.803 3.716 1.906 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.531 3.143 3.394 1.00 0.00 H new ATOM 93 N SER A 7 -2.146 0.564 3.711 1.00 0.00 N ATOM 94 CA SER A 7 -2.623 -0.331 4.754 1.00 0.00 C ATOM 95 C SER A 7 -2.988 -1.695 4.167 1.00 0.00 C ATOM 96 O SER A 7 -3.852 -2.401 4.688 1.00 0.00 O ATOM 97 CB SER A 7 -3.844 0.285 5.439 1.00 0.00 C ATOM 98 OG SER A 7 -3.621 1.651 5.748 1.00 0.00 O ATOM 0 H SER A 7 -2.880 1.107 3.257 1.00 0.00 H new ATOM 0 HA SER A 7 -1.828 -0.472 5.486 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.714 0.193 4.789 1.00 0.00 H new ATOM 0 HB3 SER A 7 -4.069 -0.266 6.352 1.00 0.00 H new ATOM 0 HG SER A 7 -4.417 2.022 6.183 1.00 0.00 H new ATOM 104 N ASN A 8 -2.328 -2.068 3.077 1.00 0.00 N ATOM 105 CA ASN A 8 -2.601 -3.342 2.433 1.00 0.00 C ATOM 106 C ASN A 8 -1.319 -4.135 2.253 1.00 0.00 C ATOM 107 O ASN A 8 -0.442 -3.746 1.483 1.00 0.00 O ATOM 108 CB ASN A 8 -3.265 -3.114 1.074 1.00 0.00 C ATOM 109 CG ASN A 8 -3.916 -4.366 0.523 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.245 -5.351 0.222 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.233 -4.335 0.391 1.00 0.00 N ATOM 0 H ASN A 8 -1.605 -1.509 2.625 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.277 -3.911 3.071 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.017 -2.330 1.169 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.518 -2.756 0.365 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.728 -5.149 0.028 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.752 -3.497 0.653 1.00 0.00 H new ATOM 118 N PRO A 9 -1.196 -5.267 2.957 1.00 0.00 N ATOM 119 CA PRO A 9 -0.014 -6.124 2.875 1.00 0.00 C ATOM 120 C PRO A 9 0.187 -6.694 1.476 1.00 0.00 C ATOM 121 O PRO A 9 1.303 -6.719 0.965 1.00 0.00 O ATOM 122 CB PRO A 9 -0.303 -7.251 3.878 1.00 0.00 C ATOM 123 CG PRO A 9 -1.398 -6.733 4.748 1.00 0.00 C ATOM 124 CD PRO A 9 -2.200 -5.799 3.890 1.00 0.00 C ATOM 0 HA PRO A 9 0.900 -5.573 3.096 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.606 -8.165 3.366 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.584 -7.493 4.464 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.017 -7.548 5.123 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.994 -6.214 5.617 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.002 -6.319 3.367 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.664 -5.008 4.479 1.00 0.00 H new ATOM 132 N ALA A 10 -0.903 -7.144 0.860 1.00 0.00 N ATOM 133 CA ALA A 10 -0.847 -7.715 -0.481 1.00 0.00 C ATOM 134 C ALA A 10 -0.348 -6.691 -1.495 1.00 0.00 C ATOM 135 O ALA A 10 0.569 -6.973 -2.268 1.00 0.00 O ATOM 136 CB ALA A 10 -2.210 -8.252 -0.890 1.00 0.00 C ATOM 0 H ALA A 10 -1.837 -7.124 1.270 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.138 -8.543 -0.464 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.149 -8.674 -1.893 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.521 -9.026 -0.189 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.938 -7.441 -0.881 1.00 0.00 H new ATOM 142 N CYS A 11 -0.941 -5.500 -1.476 1.00 0.00 N ATOM 143 CA CYS A 11 -0.539 -4.436 -2.390 1.00 0.00 C ATOM 144 C CYS A 11 0.914 -4.064 -2.135 1.00 0.00 C ATOM 145 O CYS A 11 1.697 -3.912 -3.068 1.00 0.00 O ATOM 146 CB CYS A 11 -1.440 -3.209 -2.232 1.00 0.00 C ATOM 147 SG CYS A 11 -1.190 -1.938 -3.515 1.00 0.00 S ATOM 0 H CYS A 11 -1.698 -5.249 -0.840 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.643 -4.798 -3.413 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.481 -3.530 -2.251 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.262 -2.763 -1.253 1.00 0.00 H new ATOM 152 N ARG A 12 1.265 -3.951 -0.858 1.00 0.00 N ATOM 153 CA ARG A 12 2.629 -3.628 -0.449 1.00 0.00 C ATOM 154 C ARG A 12 3.628 -4.621 -1.038 1.00 0.00 C ATOM 155 O ARG A 12 4.698 -4.229 -1.499 1.00 0.00 O ATOM 156 CB ARG A 12 2.726 -3.634 1.082 1.00 0.00 C ATOM 157 CG ARG A 12 4.146 -3.536 1.617 1.00 0.00 C ATOM 158 CD ARG A 12 4.783 -2.190 1.303 1.00 0.00 C ATOM 159 NE ARG A 12 6.206 -2.160 1.657 1.00 0.00 N ATOM 160 CZ ARG A 12 7.161 -2.814 0.982 1.00 0.00 C ATOM 161 NH1 ARG A 12 6.860 -3.491 -0.119 1.00 0.00 N ATOM 162 NH2 ARG A 12 8.421 -2.780 1.407 1.00 0.00 N ATOM 0 H ARG A 12 0.617 -4.080 -0.081 1.00 0.00 H new ATOM 0 HA ARG A 12 2.875 -2.635 -0.826 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.143 -2.801 1.475 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.270 -4.549 1.460 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.138 -3.690 2.696 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.752 -4.333 1.186 1.00 0.00 H new ATOM 0 HD2 ARG A 12 4.669 -1.974 0.241 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.258 -1.405 1.846 1.00 0.00 H new ATOM 0 HE ARG A 12 6.486 -1.607 2.467 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.897 -3.515 -0.456 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.591 -3.987 -0.629 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.662 -2.255 2.248 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.147 -3.278 0.892 1.00 0.00 H new ATOM 176 N VAL A 13 3.280 -5.902 -1.013 1.00 0.00 N ATOM 177 CA VAL A 13 4.155 -6.942 -1.545 1.00 0.00 C ATOM 178 C VAL A 13 4.242 -6.864 -3.067 1.00 0.00 C ATOM 179 O VAL A 13 5.334 -6.917 -3.637 1.00 0.00 O ATOM 180 CB VAL A 13 3.680 -8.353 -1.126 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.512 -9.436 -1.804 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.739 -8.510 0.386 1.00 0.00 C ATOM 0 H VAL A 13 2.399 -6.246 -0.631 1.00 0.00 H new ATOM 0 HA VAL A 13 5.145 -6.769 -1.124 1.00 0.00 H new ATOM 0 HB VAL A 13 2.645 -8.468 -1.449 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.156 -10.418 -1.491 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.417 -9.344 -2.886 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.558 -9.322 -1.520 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.401 -9.509 0.662 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.764 -8.367 0.727 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.094 -7.767 0.854 1.00 0.00 H new ATOM 192 N ASN A 14 3.088 -6.741 -3.713 1.00 0.00 N ATOM 193 CA ASN A 14 3.016 -6.661 -5.170 1.00 0.00 C ATOM 194 C ASN A 14 3.739 -5.430 -5.685 1.00 0.00 C ATOM 195 O ASN A 14 4.636 -5.524 -6.524 1.00 0.00 O ATOM 196 CB ASN A 14 1.560 -6.619 -5.626 1.00 0.00 C ATOM 197 CG ASN A 14 0.802 -7.912 -5.360 1.00 0.00 C ATOM 198 OD1 ASN A 14 -0.407 -7.988 -5.564 1.00 0.00 O ATOM 199 ND2 ASN A 14 1.506 -8.943 -4.912 1.00 0.00 N ATOM 0 H ASN A 14 2.182 -6.694 -3.247 1.00 0.00 H new ATOM 0 HA ASN A 14 3.501 -7.548 -5.577 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.052 -5.799 -5.119 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.528 -6.402 -6.694 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.045 -9.833 -4.726 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.509 -8.845 -4.753 1.00 0.00 H new ATOM 206 N ASN A 15 3.357 -4.276 -5.164 1.00 0.00 N ATOM 207 CA ASN A 15 3.975 -3.019 -5.556 1.00 0.00 C ATOM 208 C ASN A 15 4.602 -2.338 -4.341 1.00 0.00 C ATOM 209 O ASN A 15 3.903 -1.831 -3.462 1.00 0.00 O ATOM 210 CB ASN A 15 2.952 -2.087 -6.216 1.00 0.00 C ATOM 211 CG ASN A 15 2.503 -2.568 -7.584 1.00 0.00 C ATOM 212 OD1 ASN A 15 1.899 -3.630 -7.722 1.00 0.00 O ATOM 213 ND2 ASN A 15 2.792 -1.783 -8.612 1.00 0.00 N ATOM 0 H ASN A 15 2.619 -4.183 -4.466 1.00 0.00 H new ATOM 0 HA ASN A 15 4.757 -3.236 -6.284 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.082 -1.995 -5.566 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.385 -1.091 -6.312 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.512 -2.053 -9.555 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.295 -0.908 -8.460 1.00 0.00 H new HETATM 220 N HYP A 16 5.942 -2.318 -4.270 1.00 0.00 N HETATM 221 CA HYP A 16 6.654 -1.700 -3.163 1.00 0.00 C HETATM 222 C HYP A 16 6.927 -0.215 -3.374 1.00 0.00 C HETATM 223 O HYP A 16 7.062 0.251 -4.502 1.00 0.00 O HETATM 224 CB HYP A 16 7.966 -2.482 -3.134 1.00 0.00 C HETATM 225 CG HYP A 16 7.611 -3.841 -3.652 1.00 0.00 C HETATM 226 CD HYP A 16 6.290 -3.745 -4.371 1.00 0.00 C HETATM 227 OD1 HYP A 16 7.473 -4.771 -2.595 1.00 0.00 O HETATM 0 HD23 HYP A 16 5.533 -4.376 -3.905 1.00 0.00 H new HETATM 0 HD22 HYP A 16 6.375 -4.064 -5.410 1.00 0.00 H new HETATM 0 HG HYP A 16 8.406 -4.180 -4.317 1.00 0.00 H new HETATM 0 HD1 HYP A 16 6.548 -4.764 -2.272 1.00 0.00 H new HETATM 0 HB3 HYP A 16 8.724 -2.007 -3.757 1.00 0.00 H new HETATM 0 HB2 HYP A 16 8.372 -2.537 -2.124 1.00 0.00 H new HETATM 0 HA HYP A 16 6.078 -1.739 -2.238 1.00 0.00 H new ATOM 235 N HIS A 17 7.023 0.507 -2.260 1.00 0.00 N ATOM 236 CA HIS A 17 7.301 1.943 -2.256 1.00 0.00 C ATOM 237 C HIS A 17 6.183 2.739 -2.914 1.00 0.00 C ATOM 238 O HIS A 17 6.394 3.822 -3.453 1.00 0.00 O ATOM 239 CB HIS A 17 8.668 2.222 -2.906 1.00 0.00 C ATOM 240 CG HIS A 17 9.101 3.660 -2.869 1.00 0.00 C ATOM 241 ND1 HIS A 17 9.214 4.389 -1.701 1.00 0.00 N ATOM 242 CD2 HIS A 17 9.442 4.506 -3.871 1.00 0.00 C ATOM 243 CE1 HIS A 17 9.604 5.618 -1.989 1.00 0.00 C ATOM 244 NE2 HIS A 17 9.750 5.714 -3.296 1.00 0.00 N ATOM 0 H HIS A 17 6.909 0.110 -1.327 1.00 0.00 H new ATOM 0 HA HIS A 17 7.345 2.278 -1.220 1.00 0.00 H new ATOM 0 HB2 HIS A 17 9.423 1.617 -2.405 1.00 0.00 H new ATOM 0 HB3 HIS A 17 8.634 1.894 -3.945 1.00 0.00 H new ATOM 0 HD2 HIS A 17 9.467 4.273 -4.925 1.00 0.00 H new ATOM 0 HE1 HIS A 17 9.774 6.410 -1.275 1.00 0.00 H new ATOM 0 HE2 HIS A 17 10.044 6.551 -3.799 1.00 0.00 H new ATOM 252 N VAL A 18 4.981 2.219 -2.813 1.00 0.00 N ATOM 253 CA VAL A 18 3.828 2.906 -3.342 1.00 0.00 C ATOM 254 C VAL A 18 3.431 4.013 -2.372 1.00 0.00 C ATOM 255 O VAL A 18 3.205 5.157 -2.757 1.00 0.00 O ATOM 256 CB VAL A 18 2.653 1.940 -3.556 1.00 0.00 C ATOM 257 CG1 VAL A 18 1.366 2.710 -3.749 1.00 0.00 C ATOM 258 CG2 VAL A 18 2.922 1.040 -4.749 1.00 0.00 C ATOM 0 H VAL A 18 4.778 1.323 -2.370 1.00 0.00 H new ATOM 0 HA VAL A 18 4.082 3.332 -4.313 1.00 0.00 H new ATOM 0 HB VAL A 18 2.549 1.315 -2.669 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.543 2.011 -3.899 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.169 3.317 -2.866 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.457 3.357 -4.621 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.081 0.361 -4.889 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.049 1.650 -5.644 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.829 0.463 -4.572 1.00 0.00 H new ATOM 268 N CYS A 19 3.383 3.652 -1.099 1.00 0.00 N ATOM 269 CA CYS A 19 3.045 4.594 -0.043 1.00 0.00 C ATOM 270 C CYS A 19 4.307 5.269 0.484 1.00 0.00 C ATOM 271 O CYS A 19 5.407 4.714 0.366 1.00 0.00 O ATOM 272 CB CYS A 19 2.320 3.867 1.089 1.00 0.00 C ATOM 273 SG CYS A 19 1.700 4.953 2.416 1.00 0.00 S ATOM 0 H CYS A 19 3.575 2.706 -0.770 1.00 0.00 H new ATOM 0 HA CYS A 19 2.385 5.361 -0.449 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.480 3.314 0.668 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.998 3.134 1.525 1.00 0.00 H new TER 278 CYS A 19