USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=4 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 Single : A 1 ILE N :NH3+ -162:sc= -0.0123 (180deg=-0.358) USER MOD Single : A 4 CGUOE12 : rot 167:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.752 K(o=0.75,f=-6.3!) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 15 ASN : amide:sc= 0.00969 X(o=0.0097,f=0) USER MOD Single : A 16 HYP OD1 : rot 76:sc= 0.625 USER MOD Single : A 17 HIS : no HD1:sc= -0.543 X(o=-0.54,f=-0.54) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -7.924 0.633 -6.227 1.00 0.00 N ATOM 2 CA ILE A 1 -7.280 1.035 -4.984 1.00 0.00 C ATOM 3 C ILE A 1 -6.775 2.471 -5.089 1.00 0.00 C ATOM 4 O ILE A 1 -6.100 2.827 -6.055 1.00 0.00 O ATOM 5 CB ILE A 1 -6.102 0.092 -4.636 1.00 0.00 C ATOM 6 CG1 ILE A 1 -6.620 -1.324 -4.361 1.00 0.00 C ATOM 7 CG2 ILE A 1 -5.317 0.619 -3.440 1.00 0.00 C ATOM 8 CD1 ILE A 1 -5.531 -2.318 -4.016 1.00 0.00 C ATOM 0 H1 ILE A 1 -8.520 -0.202 -6.055 1.00 0.00 H new ATOM 0 H2 ILE A 1 -8.515 1.413 -6.580 1.00 0.00 H new ATOM 0 H3 ILE A 1 -7.198 0.401 -6.935 1.00 0.00 H new ATOM 0 HA ILE A 1 -8.022 0.971 -4.188 1.00 0.00 H new ATOM 0 HB ILE A 1 -5.427 0.056 -5.491 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -7.337 -1.285 -3.541 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -7.159 -1.680 -5.239 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -4.495 -0.061 -3.216 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -4.918 1.606 -3.673 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -5.976 0.689 -2.575 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -5.976 -3.297 -3.835 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -4.826 -2.387 -4.844 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -5.006 -1.987 -3.120 1.00 0.00 H new ATOM 20 N ARG A 2 -7.109 3.291 -4.101 1.00 0.00 N ATOM 21 CA ARG A 2 -6.690 4.674 -4.087 1.00 0.00 C ATOM 22 C ARG A 2 -5.327 4.801 -3.418 1.00 0.00 C ATOM 23 O ARG A 2 -4.345 5.168 -4.057 1.00 0.00 O ATOM 24 CB ARG A 2 -7.735 5.533 -3.378 1.00 0.00 C ATOM 25 CG ARG A 2 -9.118 5.421 -3.996 1.00 0.00 C ATOM 26 CD ARG A 2 -9.083 5.714 -5.491 1.00 0.00 C ATOM 27 NE ARG A 2 -10.380 5.490 -6.139 1.00 0.00 N ATOM 28 CZ ARG A 2 -11.452 6.270 -5.975 1.00 0.00 C ATOM 29 NH1 ARG A 2 -11.383 7.356 -5.210 1.00 0.00 N ATOM 30 NH2 ARG A 2 -12.593 5.966 -6.588 1.00 0.00 N ATOM 0 H ARG A 2 -7.672 3.014 -3.297 1.00 0.00 H new ATOM 0 HA ARG A 2 -6.599 5.031 -5.113 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.787 5.239 -2.330 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -7.416 6.575 -3.402 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -9.513 4.419 -3.829 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -9.796 6.117 -3.503 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -8.776 6.748 -5.648 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -8.331 5.083 -5.964 1.00 0.00 H new ATOM 0 HE ARG A 2 -10.469 4.683 -6.757 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -10.508 7.597 -4.745 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -12.205 7.948 -5.089 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -12.648 5.139 -7.182 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -13.413 6.560 -6.464 1.00 0.00 H new ATOM 44 N ASP A 3 -5.275 4.450 -2.142 1.00 0.00 N ATOM 45 CA ASP A 3 -4.025 4.478 -1.383 1.00 0.00 C ATOM 46 C ASP A 3 -4.108 3.476 -0.244 1.00 0.00 C ATOM 47 O ASP A 3 -3.376 3.522 0.745 1.00 0.00 O ATOM 48 CB ASP A 3 -3.701 5.883 -0.862 1.00 0.00 C ATOM 49 CG ASP A 3 -2.337 5.947 -0.190 1.00 0.00 C ATOM 50 OD1 ASP A 3 -1.349 5.474 -0.800 1.00 0.00 O ATOM 51 OD2 ASP A 3 -2.255 6.459 0.944 1.00 0.00 O ATOM 0 H ASP A 3 -6.085 4.141 -1.605 1.00 0.00 H new ATOM 0 HA ASP A 3 -3.209 4.200 -2.050 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -3.730 6.591 -1.690 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -4.469 6.191 -0.152 1.00 0.00 H new HETATM 56 N CGU A 4 -4.994 2.526 -0.435 1.00 0.00 N HETATM 57 CA CGU A 4 -5.196 1.450 0.518 1.00 0.00 C HETATM 58 C CGU A 4 -3.959 0.577 0.544 1.00 0.00 C HETATM 59 O CGU A 4 -3.687 -0.117 1.517 1.00 0.00 O HETATM 60 CB CGU A 4 -6.416 0.619 0.127 1.00 0.00 C HETATM 61 CG CGU A 4 -7.726 1.388 0.174 1.00 0.00 C HETATM 62 CD1 CGU A 4 -8.842 0.444 0.596 1.00 0.00 C HETATM 63 CD2 CGU A 4 -7.900 2.198 -1.103 1.00 0.00 C HETATM 64 OE11 CGU A 4 -8.597 -0.787 0.628 1.00 0.00 O HETATM 65 OE12 CGU A 4 -9.946 0.928 0.922 1.00 0.00 O HETATM 66 OE21 CGU A 4 -7.655 3.425 -1.068 1.00 0.00 O HETATM 67 OE22 CGU A 4 -8.227 1.612 -2.153 1.00 0.00 O HETATM 0 HE12 CGU A 4 -10.618 0.215 0.959 1.00 0.00 H new HETATM 0 HG CGU A 4 -7.744 2.160 0.943 1.00 0.00 H new HETATM 0 HB3 CGU A 4 -6.270 0.230 -0.881 1.00 0.00 H new HETATM 0 HB2 CGU A 4 -6.487 -0.241 0.793 1.00 0.00 H new HETATM 0 HA CGU A 4 -5.370 1.870 1.509 1.00 0.00 H new ATOM 73 N CYS A 5 -3.214 0.644 -0.553 1.00 0.00 N ATOM 74 CA CYS A 5 -1.983 -0.105 -0.740 1.00 0.00 C ATOM 75 C CYS A 5 -0.986 0.176 0.384 1.00 0.00 C ATOM 76 O CYS A 5 -0.118 -0.645 0.671 1.00 0.00 O ATOM 77 CB CYS A 5 -1.378 0.269 -2.093 1.00 0.00 C ATOM 78 SG CYS A 5 -0.223 -0.961 -2.770 1.00 0.00 S ATOM 0 H CYS A 5 -3.455 1.232 -1.351 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.210 -1.171 -0.716 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.186 0.422 -2.808 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.857 1.221 -1.993 1.00 0.00 H new ATOM 83 N CYS A 6 -1.121 1.339 1.018 1.00 0.00 N ATOM 84 CA CYS A 6 -0.242 1.725 2.112 1.00 0.00 C ATOM 85 C CYS A 6 -0.378 0.742 3.270 1.00 0.00 C ATOM 86 O CYS A 6 0.614 0.271 3.826 1.00 0.00 O ATOM 87 CB CYS A 6 -0.592 3.138 2.588 1.00 0.00 C ATOM 88 SG CYS A 6 0.723 3.946 3.561 1.00 0.00 S ATOM 0 H CYS A 6 -1.835 2.031 0.789 1.00 0.00 H new ATOM 0 HA CYS A 6 0.788 1.711 1.756 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.818 3.756 1.719 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.499 3.092 3.191 1.00 0.00 H new ATOM 93 N SER A 7 -1.618 0.440 3.622 1.00 0.00 N ATOM 94 CA SER A 7 -1.902 -0.482 4.712 1.00 0.00 C ATOM 95 C SER A 7 -2.079 -1.913 4.199 1.00 0.00 C ATOM 96 O SER A 7 -1.785 -2.873 4.909 1.00 0.00 O ATOM 97 CB SER A 7 -3.155 -0.028 5.467 1.00 0.00 C ATOM 98 OG SER A 7 -3.386 -0.826 6.615 1.00 0.00 O ATOM 0 H SER A 7 -2.447 0.821 3.167 1.00 0.00 H new ATOM 0 HA SER A 7 -1.051 -0.476 5.393 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.045 1.015 5.764 1.00 0.00 H new ATOM 0 HB3 SER A 7 -4.019 -0.081 4.805 1.00 0.00 H new ATOM 0 HG SER A 7 -4.191 -0.511 7.076 1.00 0.00 H new ATOM 104 N ASN A 8 -2.584 -2.043 2.974 1.00 0.00 N ATOM 105 CA ASN A 8 -2.829 -3.350 2.361 1.00 0.00 C ATOM 106 C ASN A 8 -1.532 -4.133 2.196 1.00 0.00 C ATOM 107 O ASN A 8 -0.661 -3.743 1.421 1.00 0.00 O ATOM 108 CB ASN A 8 -3.493 -3.167 0.994 1.00 0.00 C ATOM 109 CG ASN A 8 -4.113 -4.443 0.456 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.424 -5.437 0.227 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.419 -4.420 0.242 1.00 0.00 N ATOM 0 H ASN A 8 -2.834 -1.252 2.380 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.490 -3.913 3.020 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.264 -2.400 1.071 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.752 -2.803 0.283 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.890 -5.246 -0.126 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.954 -3.576 0.445 1.00 0.00 H new ATOM 118 N PRO A 9 -1.391 -5.253 2.920 1.00 0.00 N ATOM 119 CA PRO A 9 -0.192 -6.093 2.857 1.00 0.00 C ATOM 120 C PRO A 9 0.010 -6.720 1.482 1.00 0.00 C ATOM 121 O PRO A 9 1.114 -6.691 0.937 1.00 0.00 O ATOM 122 CB PRO A 9 -0.450 -7.184 3.905 1.00 0.00 C ATOM 123 CG PRO A 9 -1.555 -6.661 4.758 1.00 0.00 C ATOM 124 CD PRO A 9 -2.383 -5.786 3.864 1.00 0.00 C ATOM 0 HA PRO A 9 0.711 -5.512 3.043 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.731 -8.125 3.432 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.444 -7.379 4.497 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.151 -7.476 5.169 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.162 -6.096 5.603 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.163 -6.352 3.354 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.878 -4.991 4.422 1.00 0.00 H new ATOM 132 N ALA A 10 -1.059 -7.283 0.928 1.00 0.00 N ATOM 133 CA ALA A 10 -1.003 -7.923 -0.380 1.00 0.00 C ATOM 134 C ALA A 10 -0.544 -6.942 -1.450 1.00 0.00 C ATOM 135 O ALA A 10 0.361 -7.239 -2.227 1.00 0.00 O ATOM 136 CB ALA A 10 -2.360 -8.509 -0.742 1.00 0.00 C ATOM 0 H ALA A 10 -1.979 -7.308 1.368 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.275 -8.732 -0.330 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.302 -8.983 -1.722 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.647 -9.250 0.004 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.105 -7.713 -0.768 1.00 0.00 H new ATOM 142 N CYS A 11 -1.160 -5.768 -1.477 1.00 0.00 N ATOM 143 CA CYS A 11 -0.795 -4.750 -2.450 1.00 0.00 C ATOM 144 C CYS A 11 0.636 -4.286 -2.217 1.00 0.00 C ATOM 145 O CYS A 11 1.402 -4.135 -3.163 1.00 0.00 O ATOM 146 CB CYS A 11 -1.751 -3.558 -2.385 1.00 0.00 C ATOM 147 SG CYS A 11 -1.451 -2.303 -3.673 1.00 0.00 S ATOM 0 H CYS A 11 -1.910 -5.499 -0.840 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.869 -5.192 -3.444 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.775 -3.920 -2.475 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.664 -3.088 -1.405 1.00 0.00 H new ATOM 152 N ARG A 12 0.985 -4.076 -0.951 1.00 0.00 N ATOM 153 CA ARG A 12 2.330 -3.637 -0.574 1.00 0.00 C ATOM 154 C ARG A 12 3.392 -4.613 -1.078 1.00 0.00 C ATOM 155 O ARG A 12 4.479 -4.200 -1.474 1.00 0.00 O ATOM 156 CB ARG A 12 2.438 -3.502 0.944 1.00 0.00 C ATOM 157 CG ARG A 12 3.788 -2.992 1.413 1.00 0.00 C ATOM 158 CD ARG A 12 3.977 -3.212 2.905 1.00 0.00 C ATOM 159 NE ARG A 12 5.314 -2.819 3.365 1.00 0.00 N ATOM 160 CZ ARG A 12 6.457 -3.396 2.967 1.00 0.00 C ATOM 161 NH1 ARG A 12 6.438 -4.394 2.085 1.00 0.00 N ATOM 162 NH2 ARG A 12 7.619 -2.973 3.457 1.00 0.00 N ATOM 0 H ARG A 12 0.352 -4.203 -0.162 1.00 0.00 H new ATOM 0 HA ARG A 12 2.504 -2.666 -1.038 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.660 -2.824 1.297 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.247 -4.473 1.401 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.581 -3.501 0.865 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.876 -1.929 1.187 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.226 -2.642 3.451 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.810 -4.264 3.138 1.00 0.00 H new ATOM 0 HE ARG A 12 5.378 -2.053 4.035 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.550 -4.724 1.708 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.312 -4.828 1.787 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.640 -2.211 4.134 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.489 -3.411 3.155 1.00 0.00 H new ATOM 176 N VAL A 13 3.082 -5.905 -1.055 1.00 0.00 N ATOM 177 CA VAL A 13 4.026 -6.917 -1.517 1.00 0.00 C ATOM 178 C VAL A 13 4.249 -6.797 -3.022 1.00 0.00 C ATOM 179 O VAL A 13 5.388 -6.747 -3.488 1.00 0.00 O ATOM 180 CB VAL A 13 3.547 -8.349 -1.180 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.458 -9.394 -1.810 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.482 -8.549 0.326 1.00 0.00 C ATOM 0 H VAL A 13 2.191 -6.275 -0.724 1.00 0.00 H new ATOM 0 HA VAL A 13 4.965 -6.739 -0.994 1.00 0.00 H new ATOM 0 HB VAL A 13 2.547 -8.474 -1.595 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.098 -10.391 -1.557 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.457 -9.272 -2.893 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.472 -9.268 -1.432 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.143 -9.562 0.544 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.472 -8.397 0.756 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.784 -7.832 0.758 1.00 0.00 H new ATOM 192 N ASN A 14 3.154 -6.740 -3.768 1.00 0.00 N ATOM 193 CA ASN A 14 3.209 -6.621 -5.222 1.00 0.00 C ATOM 194 C ASN A 14 3.788 -5.282 -5.642 1.00 0.00 C ATOM 195 O ASN A 14 4.654 -5.213 -6.514 1.00 0.00 O ATOM 196 CB ASN A 14 1.815 -6.771 -5.824 1.00 0.00 C ATOM 197 CG ASN A 14 1.288 -8.192 -5.758 1.00 0.00 C ATOM 198 OD1 ASN A 14 1.129 -8.762 -4.682 1.00 0.00 O ATOM 199 ND2 ASN A 14 1.012 -8.774 -6.915 1.00 0.00 N ATOM 0 H ASN A 14 2.208 -6.774 -3.388 1.00 0.00 H new ATOM 0 HA ASN A 14 3.855 -7.418 -5.590 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.126 -6.110 -5.299 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.838 -6.446 -6.864 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.654 -9.729 -6.933 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.157 -8.267 -7.788 1.00 0.00 H new ATOM 206 N ASN A 15 3.306 -4.220 -5.015 1.00 0.00 N ATOM 207 CA ASN A 15 3.773 -2.871 -5.316 1.00 0.00 C ATOM 208 C ASN A 15 4.399 -2.230 -4.076 1.00 0.00 C ATOM 209 O ASN A 15 3.690 -1.776 -3.176 1.00 0.00 O ATOM 210 CB ASN A 15 2.612 -2.002 -5.813 1.00 0.00 C ATOM 211 CG ASN A 15 1.863 -2.612 -6.981 1.00 0.00 C ATOM 212 OD1 ASN A 15 2.422 -2.831 -8.054 1.00 0.00 O ATOM 213 ND2 ASN A 15 0.583 -2.893 -6.778 1.00 0.00 N ATOM 0 H ASN A 15 2.589 -4.264 -4.291 1.00 0.00 H new ATOM 0 HA ASN A 15 4.528 -2.940 -6.099 1.00 0.00 H new ATOM 0 HB2 ASN A 15 1.915 -1.834 -4.992 1.00 0.00 H new ATOM 0 HB3 ASN A 15 2.998 -1.026 -6.108 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.027 -3.306 -7.527 1.00 0.00 H new ATOM 0 HD22 ASN A 15 0.155 -2.696 -5.873 1.00 0.00 H new HETATM 220 N HYP A 16 5.742 -2.182 -4.006 1.00 0.00 N HETATM 221 CA HYP A 16 6.434 -1.594 -2.866 1.00 0.00 C HETATM 222 C HYP A 16 6.759 -0.117 -3.052 1.00 0.00 C HETATM 223 O HYP A 16 7.010 0.344 -4.165 1.00 0.00 O HETATM 224 CB HYP A 16 7.725 -2.406 -2.785 1.00 0.00 C HETATM 225 CG HYP A 16 7.396 -3.729 -3.398 1.00 0.00 C HETATM 226 CD HYP A 16 6.116 -3.594 -4.176 1.00 0.00 C HETATM 227 OD1 HYP A 16 7.211 -4.720 -2.408 1.00 0.00 O HETATM 0 HD23 HYP A 16 5.344 -4.260 -3.792 1.00 0.00 H new HETATM 0 HD22 HYP A 16 6.260 -3.845 -5.227 1.00 0.00 H new HETATM 0 HG HYP A 16 8.223 -4.026 -4.042 1.00 0.00 H new HETATM 0 HD1 HYP A 16 6.339 -4.594 -1.978 1.00 0.00 H new HETATM 0 HB3 HYP A 16 8.534 -1.913 -3.323 1.00 0.00 H new HETATM 0 HB2 HYP A 16 8.053 -2.521 -1.752 1.00 0.00 H new HETATM 0 HA HYP A 16 5.818 -1.630 -1.968 1.00 0.00 H new ATOM 235 N HIS A 17 6.771 0.605 -1.935 1.00 0.00 N ATOM 236 CA HIS A 17 7.084 2.033 -1.904 1.00 0.00 C ATOM 237 C HIS A 17 6.079 2.849 -2.705 1.00 0.00 C ATOM 238 O HIS A 17 6.388 3.916 -3.231 1.00 0.00 O ATOM 239 CB HIS A 17 8.530 2.271 -2.378 1.00 0.00 C ATOM 240 CG HIS A 17 9.000 3.697 -2.284 1.00 0.00 C ATOM 241 ND1 HIS A 17 8.993 4.422 -1.108 1.00 0.00 N ATOM 242 CD2 HIS A 17 9.495 4.529 -3.232 1.00 0.00 C ATOM 243 CE1 HIS A 17 9.461 5.636 -1.340 1.00 0.00 C ATOM 244 NE2 HIS A 17 9.773 5.726 -2.619 1.00 0.00 N ATOM 0 H HIS A 17 6.562 0.213 -1.017 1.00 0.00 H new ATOM 0 HA HIS A 17 7.006 2.378 -0.873 1.00 0.00 H new ATOM 0 HB2 HIS A 17 9.198 1.644 -1.788 1.00 0.00 H new ATOM 0 HB3 HIS A 17 8.616 1.943 -3.414 1.00 0.00 H new ATOM 0 HD2 HIS A 17 9.643 4.294 -4.276 1.00 0.00 H new ATOM 0 HE1 HIS A 17 9.570 6.422 -0.607 1.00 0.00 H new ATOM 0 HE2 HIS A 17 10.158 6.551 -3.078 1.00 0.00 H new ATOM 252 N VAL A 18 4.857 2.364 -2.742 1.00 0.00 N ATOM 253 CA VAL A 18 3.792 3.068 -3.417 1.00 0.00 C ATOM 254 C VAL A 18 3.336 4.225 -2.537 1.00 0.00 C ATOM 255 O VAL A 18 3.166 5.353 -2.993 1.00 0.00 O ATOM 256 CB VAL A 18 2.608 2.131 -3.717 1.00 0.00 C ATOM 257 CG1 VAL A 18 1.351 2.930 -3.988 1.00 0.00 C ATOM 258 CG2 VAL A 18 2.935 1.234 -4.896 1.00 0.00 C ATOM 0 H VAL A 18 4.577 1.483 -2.311 1.00 0.00 H new ATOM 0 HA VAL A 18 4.163 3.445 -4.370 1.00 0.00 H new ATOM 0 HB VAL A 18 2.431 1.505 -2.843 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.526 2.250 -4.198 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.109 3.535 -3.114 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.512 3.581 -4.847 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.090 0.576 -5.098 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.136 1.847 -5.775 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.815 0.634 -4.663 1.00 0.00 H new ATOM 268 N CYS A 19 3.167 3.921 -1.262 1.00 0.00 N ATOM 269 CA CYS A 19 2.752 4.907 -0.277 1.00 0.00 C ATOM 270 C CYS A 19 3.967 5.598 0.331 1.00 0.00 C ATOM 271 O CYS A 19 5.083 5.062 0.286 1.00 0.00 O ATOM 272 CB CYS A 19 1.929 4.224 0.813 1.00 0.00 C ATOM 273 SG CYS A 19 1.528 5.269 2.248 1.00 0.00 S ATOM 0 H CYS A 19 3.313 2.987 -0.880 1.00 0.00 H new ATOM 0 HA CYS A 19 2.140 5.664 -0.767 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.998 3.866 0.373 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.474 3.347 1.163 1.00 0.00 H new TER 278 CYS A 19