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 167:sc= 1.08 USER MOD Set 1.2: A 7 SER OG : rot 122:sc= 1.21 USER MOD Single : A 1 ILE N :NH3+ -164:sc= -0.0453 (180deg=-0.423) USER MOD Single : A 4 CGUOE12 : rot 178:sc= -0.0122 USER MOD Single : A 8 ASN : amide:sc= 1.09 K(o=1.1,f=-9.9!) USER MOD Single : A 14 ASN : amide:sc= -0.0145 X(o=-0.014,f=-0.0012) USER MOD Single : A 15 ASN : amide:sc= -1.48! K(o=-1.5!,f=-0.032) USER MOD Single : A 16 HYP OD1 : rot 88:sc= 0.38 USER MOD Single : A 17 HIS : no HD1:sc= -0.347 X(o=-0.35,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -13.015 3.117 -5.853 1.00 0.00 N ATOM 2 CA ILE A 1 -11.664 2.902 -5.357 1.00 0.00 C ATOM 3 C ILE A 1 -11.550 3.364 -3.908 1.00 0.00 C ATOM 4 O ILE A 1 -11.918 4.490 -3.575 1.00 0.00 O ATOM 5 CB ILE A 1 -10.621 3.652 -6.222 1.00 0.00 C ATOM 6 CG1 ILE A 1 -10.694 3.187 -7.682 1.00 0.00 C ATOM 7 CG2 ILE A 1 -9.214 3.455 -5.669 1.00 0.00 C ATOM 8 CD1 ILE A 1 -10.396 1.714 -7.874 1.00 0.00 C ATOM 0 H1 ILE A 1 -13.157 2.565 -6.723 1.00 0.00 H new ATOM 0 H2 ILE A 1 -13.702 2.813 -5.133 1.00 0.00 H new ATOM 0 H3 ILE A 1 -13.153 4.127 -6.058 1.00 0.00 H new ATOM 0 HA ILE A 1 -11.458 1.833 -5.415 1.00 0.00 H new ATOM 0 HB ILE A 1 -10.855 4.716 -6.187 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -11.690 3.400 -8.071 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -9.989 3.770 -8.274 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -8.499 3.991 -6.293 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -9.166 3.840 -4.650 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -8.969 2.393 -5.667 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -10.468 1.463 -8.932 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -9.389 1.497 -7.517 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -11.116 1.121 -7.311 1.00 0.00 H new ATOM 20 N ARG A 2 -11.030 2.493 -3.053 1.00 0.00 N ATOM 21 CA ARG A 2 -10.858 2.812 -1.648 1.00 0.00 C ATOM 22 C ARG A 2 -9.863 1.863 -0.989 1.00 0.00 C ATOM 23 O ARG A 2 -9.431 2.110 0.132 1.00 0.00 O ATOM 24 CB ARG A 2 -12.195 2.781 -0.899 1.00 0.00 C ATOM 25 CG ARG A 2 -12.118 3.305 0.536 1.00 0.00 C ATOM 26 CD ARG A 2 -11.867 4.814 0.596 1.00 0.00 C ATOM 27 NE ARG A 2 -10.500 5.196 0.212 1.00 0.00 N ATOM 28 CZ ARG A 2 -9.418 5.057 0.998 1.00 0.00 C ATOM 29 NH1 ARG A 2 -9.529 4.548 2.219 1.00 0.00 N ATOM 30 NH2 ARG A 2 -8.224 5.435 0.552 1.00 0.00 N ATOM 0 H ARG A 2 -10.720 1.557 -3.313 1.00 0.00 H new ATOM 0 HA ARG A 2 -10.461 3.825 -1.592 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -12.923 3.374 -1.452 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -12.566 1.756 -0.881 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -13.049 3.074 1.054 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -11.320 2.786 1.067 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -12.575 5.319 -0.061 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -12.064 5.167 1.608 1.00 0.00 H new ATOM 0 HE ARG A 2 -10.363 5.595 -0.717 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -10.442 4.258 2.569 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -8.701 4.447 2.807 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.131 5.829 -0.384 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.401 5.331 1.146 1.00 0.00 H new ATOM 44 N ASP A 3 -9.481 0.792 -1.683 1.00 0.00 N ATOM 45 CA ASP A 3 -8.508 -0.140 -1.122 1.00 0.00 C ATOM 46 C ASP A 3 -7.208 0.602 -0.888 1.00 0.00 C ATOM 47 O ASP A 3 -6.567 1.070 -1.834 1.00 0.00 O ATOM 48 CB ASP A 3 -8.272 -1.339 -2.044 1.00 0.00 C ATOM 49 CG ASP A 3 -7.148 -2.231 -1.540 1.00 0.00 C ATOM 50 OD1 ASP A 3 -7.199 -2.646 -0.363 1.00 0.00 O ATOM 51 OD2 ASP A 3 -6.219 -2.520 -2.320 1.00 0.00 O ATOM 0 H ASP A 3 -9.822 0.552 -2.614 1.00 0.00 H new ATOM 0 HA ASP A 3 -8.898 -0.530 -0.182 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -9.190 -1.922 -2.123 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -8.032 -0.984 -3.046 1.00 0.00 H new HETATM 56 N CGU A 4 -6.848 0.753 0.373 1.00 0.00 N HETATM 57 CA CGU A 4 -5.649 1.477 0.721 1.00 0.00 C HETATM 58 C CGU A 4 -4.421 0.627 0.521 1.00 0.00 C HETATM 59 O CGU A 4 -4.135 -0.259 1.319 1.00 0.00 O HETATM 60 CB CGU A 4 -5.716 1.968 2.162 1.00 0.00 C HETATM 61 CG CGU A 4 -6.112 3.424 2.270 1.00 0.00 C HETATM 62 CD1 CGU A 4 -5.107 4.288 1.521 1.00 0.00 C HETATM 63 CD2 CGU A 4 -6.430 3.763 3.715 1.00 0.00 C HETATM 64 OE11 CGU A 4 -5.508 5.357 1.016 1.00 0.00 O HETATM 65 OE12 CGU A 4 -3.926 3.876 1.402 1.00 0.00 O HETATM 66 OE21 CGU A 4 -7.494 4.376 3.956 1.00 0.00 O HETATM 67 OE22 CGU A 4 -5.635 3.391 4.605 1.00 0.00 O HETATM 0 HE22 CGU A 4 -5.845 3.851 5.444 1.00 0.00 H new HETATM 0 HE12 CGU A 4 -3.409 4.514 0.867 1.00 0.00 H new HETATM 0 HG CGU A 4 -7.048 3.650 1.759 1.00 0.00 H new HETATM 0 HB3 CGU A 4 -6.432 1.360 2.715 1.00 0.00 H new HETATM 0 HB2 CGU A 4 -4.744 1.825 2.635 1.00 0.00 H new HETATM 0 HA CGU A 4 -5.580 2.339 0.058 1.00 0.00 H new ATOM 73 N CYS A 5 -3.685 0.916 -0.539 1.00 0.00 N ATOM 74 CA CYS A 5 -2.467 0.187 -0.839 1.00 0.00 C ATOM 75 C CYS A 5 -1.431 0.455 0.245 1.00 0.00 C ATOM 76 O CYS A 5 -0.549 -0.366 0.494 1.00 0.00 O ATOM 77 CB CYS A 5 -1.925 0.580 -2.214 1.00 0.00 C ATOM 78 SG CYS A 5 -0.513 -0.432 -2.767 1.00 0.00 S ATOM 0 H CYS A 5 -3.912 1.653 -1.207 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.689 -0.880 -0.861 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.727 0.498 -2.947 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.622 1.627 -2.189 1.00 0.00 H new ATOM 83 N CYS A 6 -1.564 1.600 0.910 1.00 0.00 N ATOM 84 CA CYS A 6 -0.661 1.960 1.985 1.00 0.00 C ATOM 85 C CYS A 6 -0.906 1.036 3.168 1.00 0.00 C ATOM 86 O CYS A 6 0.026 0.498 3.764 1.00 0.00 O ATOM 87 CB CYS A 6 -0.876 3.419 2.393 1.00 0.00 C ATOM 88 SG CYS A 6 0.552 4.172 3.241 1.00 0.00 S ATOM 0 H CYS A 6 -2.290 2.290 0.719 1.00 0.00 H new ATOM 0 HA CYS A 6 0.370 1.851 1.648 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.106 4.004 1.503 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.746 3.478 3.047 1.00 0.00 H new ATOM 93 N SER A 7 -2.179 0.844 3.480 1.00 0.00 N ATOM 94 CA SER A 7 -2.584 -0.023 4.573 1.00 0.00 C ATOM 95 C SER A 7 -2.922 -1.425 4.058 1.00 0.00 C ATOM 96 O SER A 7 -3.767 -2.121 4.624 1.00 0.00 O ATOM 97 CB SER A 7 -3.795 0.588 5.284 1.00 0.00 C ATOM 98 OG SER A 7 -3.549 1.942 5.634 1.00 0.00 O ATOM 0 H SER A 7 -2.955 1.283 2.985 1.00 0.00 H new ATOM 0 HA SER A 7 -1.757 -0.114 5.278 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.670 0.529 4.636 1.00 0.00 H new ATOM 0 HB3 SER A 7 -4.023 0.012 6.181 1.00 0.00 H new ATOM 0 HG SER A 7 -4.226 2.516 5.219 1.00 0.00 H new ATOM 104 N ASN A 8 -2.259 -1.843 2.982 1.00 0.00 N ATOM 105 CA ASN A 8 -2.505 -3.161 2.408 1.00 0.00 C ATOM 106 C ASN A 8 -1.202 -3.930 2.265 1.00 0.00 C ATOM 107 O ASN A 8 -0.340 -3.565 1.463 1.00 0.00 O ATOM 108 CB ASN A 8 -3.170 -3.040 1.032 1.00 0.00 C ATOM 109 CG ASN A 8 -3.766 -4.348 0.542 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.093 -5.379 0.506 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.024 -4.314 0.134 1.00 0.00 N ATOM 0 H ASN A 8 -1.553 -1.292 2.494 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.172 -3.698 3.082 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.955 -2.285 1.079 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.434 -2.689 0.309 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.467 -5.160 -0.225 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.551 -3.442 0.178 1.00 0.00 H new ATOM 118 N PRO A 9 -1.041 -5.014 3.035 1.00 0.00 N ATOM 119 CA PRO A 9 0.164 -5.839 2.982 1.00 0.00 C ATOM 120 C PRO A 9 0.337 -6.501 1.616 1.00 0.00 C ATOM 121 O PRO A 9 1.440 -6.545 1.072 1.00 0.00 O ATOM 122 CB PRO A 9 -0.063 -6.892 4.073 1.00 0.00 C ATOM 123 CG PRO A 9 -1.537 -6.911 4.297 1.00 0.00 C ATOM 124 CD PRO A 9 -2.022 -5.518 4.010 1.00 0.00 C ATOM 0 HA PRO A 9 1.070 -5.253 3.136 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.300 -7.870 3.758 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.471 -6.633 4.987 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.021 -7.635 3.641 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.772 -7.202 5.321 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.032 -5.520 3.601 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.045 -4.906 4.912 1.00 0.00 H new ATOM 132 N ALA A 10 -0.767 -7.002 1.066 1.00 0.00 N ATOM 133 CA ALA A 10 -0.754 -7.657 -0.235 1.00 0.00 C ATOM 134 C ALA A 10 -0.354 -6.683 -1.335 1.00 0.00 C ATOM 135 O ALA A 10 0.500 -6.995 -2.164 1.00 0.00 O ATOM 136 CB ALA A 10 -2.114 -8.272 -0.532 1.00 0.00 C ATOM 0 H ALA A 10 -1.686 -6.965 1.506 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.010 -8.453 -0.207 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.088 -8.758 -1.507 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.355 -9.009 0.234 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.874 -7.490 -0.536 1.00 0.00 H new ATOM 142 N CYS A 11 -0.962 -5.500 -1.336 1.00 0.00 N ATOM 143 CA CYS A 11 -0.643 -4.491 -2.340 1.00 0.00 C ATOM 144 C CYS A 11 0.823 -4.103 -2.221 1.00 0.00 C ATOM 145 O CYS A 11 1.526 -3.995 -3.223 1.00 0.00 O ATOM 146 CB CYS A 11 -1.533 -3.252 -2.193 1.00 0.00 C ATOM 147 SG CYS A 11 -1.390 -2.074 -3.581 1.00 0.00 S ATOM 0 H CYS A 11 -1.672 -5.219 -0.660 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.831 -4.916 -3.326 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.572 -3.571 -2.104 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.276 -2.740 -1.266 1.00 0.00 H new ATOM 152 N ARG A 12 1.275 -3.921 -0.981 1.00 0.00 N ATOM 153 CA ARG A 12 2.666 -3.565 -0.708 1.00 0.00 C ATOM 154 C ARG A 12 3.607 -4.622 -1.292 1.00 0.00 C ATOM 155 O ARG A 12 4.650 -4.288 -1.851 1.00 0.00 O ATOM 156 CB ARG A 12 2.888 -3.424 0.809 1.00 0.00 C ATOM 157 CG ARG A 12 4.126 -2.618 1.202 1.00 0.00 C ATOM 158 CD ARG A 12 5.422 -3.339 0.857 1.00 0.00 C ATOM 159 NE ARG A 12 5.555 -4.611 1.569 1.00 0.00 N ATOM 160 CZ ARG A 12 6.388 -5.588 1.201 1.00 0.00 C ATOM 161 NH1 ARG A 12 7.063 -5.496 0.058 1.00 0.00 N ATOM 162 NH2 ARG A 12 6.514 -6.675 1.955 1.00 0.00 N ATOM 0 H ARG A 12 0.695 -4.015 -0.147 1.00 0.00 H new ATOM 0 HA ARG A 12 2.885 -2.608 -1.182 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.009 -2.952 1.249 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.966 -4.420 1.245 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.104 -1.653 0.695 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.100 -2.416 2.273 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.460 -3.520 -0.217 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.269 -2.698 1.102 1.00 0.00 H new ATOM 0 HE ARG A 12 4.977 -4.760 2.396 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.945 -4.678 -0.540 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.699 -6.244 -0.221 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.974 -6.764 2.816 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.150 -7.420 1.673 1.00 0.00 H new ATOM 176 N VAL A 13 3.243 -5.893 -1.157 1.00 0.00 N ATOM 177 CA VAL A 13 4.071 -6.974 -1.681 1.00 0.00 C ATOM 178 C VAL A 13 4.178 -6.890 -3.203 1.00 0.00 C ATOM 179 O VAL A 13 5.276 -6.948 -3.760 1.00 0.00 O ATOM 180 CB VAL A 13 3.532 -8.365 -1.274 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.316 -9.476 -1.958 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.586 -8.536 0.236 1.00 0.00 C ATOM 0 H VAL A 13 2.387 -6.199 -0.693 1.00 0.00 H new ATOM 0 HA VAL A 13 5.062 -6.853 -1.243 1.00 0.00 H new ATOM 0 HB VAL A 13 2.493 -8.431 -1.598 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.916 -10.444 -1.654 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.228 -9.370 -3.039 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.365 -9.411 -1.671 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.203 -9.520 0.505 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.617 -8.443 0.576 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.976 -7.767 0.711 1.00 0.00 H new ATOM 192 N ASN A 14 3.034 -6.741 -3.861 1.00 0.00 N ATOM 193 CA ASN A 14 2.983 -6.642 -5.318 1.00 0.00 C ATOM 194 C ASN A 14 3.694 -5.392 -5.806 1.00 0.00 C ATOM 195 O ASN A 14 4.549 -5.449 -6.690 1.00 0.00 O ATOM 196 CB ASN A 14 1.538 -6.611 -5.801 1.00 0.00 C ATOM 197 CG ASN A 14 0.808 -7.920 -5.567 1.00 0.00 C ATOM 198 OD1 ASN A 14 1.223 -8.971 -6.047 1.00 0.00 O ATOM 199 ND2 ASN A 14 -0.291 -7.864 -4.832 1.00 0.00 N ATOM 0 H ASN A 14 2.123 -6.686 -3.406 1.00 0.00 H new ATOM 0 HA ASN A 14 3.486 -7.519 -5.724 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.007 -5.808 -5.290 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.521 -6.377 -6.865 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.825 -8.713 -4.647 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.604 -6.972 -4.450 1.00 0.00 H new ATOM 206 N ASN A 15 3.342 -4.260 -5.222 1.00 0.00 N ATOM 207 CA ASN A 15 3.952 -2.989 -5.588 1.00 0.00 C ATOM 208 C ASN A 15 4.608 -2.343 -4.369 1.00 0.00 C ATOM 209 O ASN A 15 3.931 -1.836 -3.475 1.00 0.00 O ATOM 210 CB ASN A 15 2.915 -2.037 -6.200 1.00 0.00 C ATOM 211 CG ASN A 15 2.561 -2.365 -7.644 1.00 0.00 C ATOM 212 OD1 ASN A 15 1.736 -1.691 -8.258 1.00 0.00 O ATOM 213 ND2 ASN A 15 3.178 -3.396 -8.204 1.00 0.00 N ATOM 0 H ASN A 15 2.635 -4.193 -4.490 1.00 0.00 H new ATOM 0 HA ASN A 15 4.718 -3.185 -6.338 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.007 -2.066 -5.597 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.297 -1.017 -6.151 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.973 -3.649 -9.171 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.858 -3.936 -7.668 1.00 0.00 H new HETATM 220 N HYP A 16 5.951 -2.361 -4.313 1.00 0.00 N HETATM 221 CA HYP A 16 6.697 -1.781 -3.204 1.00 0.00 C HETATM 222 C HYP A 16 7.000 -0.303 -3.401 1.00 0.00 C HETATM 223 O HYP A 16 7.111 0.174 -4.530 1.00 0.00 O HETATM 224 CB HYP A 16 7.986 -2.599 -3.202 1.00 0.00 C HETATM 225 CG HYP A 16 7.592 -3.935 -3.750 1.00 0.00 C HETATM 226 CD HYP A 16 6.274 -3.789 -4.461 1.00 0.00 C HETATM 227 OD1 HYP A 16 7.430 -4.890 -2.721 1.00 0.00 O HETATM 0 HD23 HYP A 16 5.506 -4.421 -4.014 1.00 0.00 H new HETATM 0 HD22 HYP A 16 6.352 -4.075 -5.510 1.00 0.00 H new HETATM 0 HG HYP A 16 8.379 -4.275 -4.423 1.00 0.00 H new HETATM 0 HD1 HYP A 16 6.509 -4.857 -2.386 1.00 0.00 H new HETATM 0 HB3 HYP A 16 8.753 -2.130 -3.818 1.00 0.00 H new HETATM 0 HB2 HYP A 16 8.396 -2.689 -2.196 1.00 0.00 H new HETATM 0 HA HYP A 16 6.138 -1.820 -2.269 1.00 0.00 H new ATOM 235 N HIS A 17 7.146 0.407 -2.284 1.00 0.00 N ATOM 236 CA HIS A 17 7.454 1.835 -2.278 1.00 0.00 C ATOM 237 C HIS A 17 6.323 2.644 -2.898 1.00 0.00 C ATOM 238 O HIS A 17 6.543 3.668 -3.540 1.00 0.00 O ATOM 239 CB HIS A 17 8.788 2.090 -2.995 1.00 0.00 C ATOM 240 CG HIS A 17 9.346 3.478 -2.833 1.00 0.00 C ATOM 241 ND1 HIS A 17 10.412 3.948 -3.574 1.00 0.00 N ATOM 242 CD2 HIS A 17 8.998 4.491 -2.000 1.00 0.00 C ATOM 243 CE1 HIS A 17 10.694 5.184 -3.204 1.00 0.00 C ATOM 244 NE2 HIS A 17 9.850 5.537 -2.252 1.00 0.00 N ATOM 0 H HIS A 17 7.053 0.004 -1.351 1.00 0.00 H new ATOM 0 HA HIS A 17 7.554 2.165 -1.244 1.00 0.00 H new ATOM 0 HB2 HIS A 17 9.523 1.375 -2.626 1.00 0.00 H new ATOM 0 HB3 HIS A 17 8.655 1.891 -4.058 1.00 0.00 H new ATOM 0 HD2 HIS A 17 8.199 4.477 -1.274 1.00 0.00 H new ATOM 0 HE1 HIS A 17 11.481 5.801 -3.611 1.00 0.00 H new ATOM 0 HE2 HIS A 17 9.834 6.441 -1.780 1.00 0.00 H new ATOM 252 N VAL A 18 5.112 2.193 -2.659 1.00 0.00 N ATOM 253 CA VAL A 18 3.941 2.886 -3.147 1.00 0.00 C ATOM 254 C VAL A 18 3.542 3.971 -2.152 1.00 0.00 C ATOM 255 O VAL A 18 3.189 5.087 -2.526 1.00 0.00 O ATOM 256 CB VAL A 18 2.773 1.911 -3.367 1.00 0.00 C ATOM 257 CG1 VAL A 18 1.469 2.666 -3.490 1.00 0.00 C ATOM 258 CG2 VAL A 18 3.017 1.065 -4.604 1.00 0.00 C ATOM 0 H VAL A 18 4.912 1.346 -2.127 1.00 0.00 H new ATOM 0 HA VAL A 18 4.181 3.342 -4.107 1.00 0.00 H new ATOM 0 HB VAL A 18 2.707 1.250 -2.503 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.653 1.960 -3.645 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.289 3.233 -2.577 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.523 3.350 -4.337 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.182 0.380 -4.747 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.108 1.713 -5.476 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.937 0.494 -4.479 1.00 0.00 H new ATOM 268 N CYS A 19 3.618 3.627 -0.876 1.00 0.00 N ATOM 269 CA CYS A 19 3.280 4.551 0.196 1.00 0.00 C ATOM 270 C CYS A 19 4.080 4.218 1.447 1.00 0.00 C ATOM 271 O CYS A 19 4.950 3.340 1.410 1.00 0.00 O ATOM 272 CB CYS A 19 1.780 4.491 0.492 1.00 0.00 C ATOM 273 SG CYS A 19 1.246 5.524 1.894 1.00 0.00 S ATOM 0 H CYS A 19 3.914 2.705 -0.555 1.00 0.00 H new ATOM 0 HA CYS A 19 3.532 5.563 -0.120 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.234 4.800 -0.399 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.503 3.456 0.693 1.00 0.00 H new TER 278 CYS A 19