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 CGUHE12 : A 4 CGUOE12 : A 4 CGU CD1 :(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 4 CGUOE22 : rot -130:sc= 1.09 USER MOD Set 1.2: A 7 SER OG : rot 150:sc= 1.21 USER MOD Single : A 1 ILE N :NH3+ 144:sc= -0.0595 (180deg=-0.28) USER MOD Single : A 8 ASN : amide:sc= 0.422 K(o=0.42,f=-12!) USER MOD Single : A 14 ASN : amide:sc= 0.00167 X(o=0.0017,f=-0.0023) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 16 HYP OD1 : rot 150:sc= 0.806 USER MOD Single : A 17 HIS : no HD1:sc= -0.409 X(o=-0.41,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -5.229 3.812 -6.972 1.00 0.00 N ATOM 2 CA ILE A 1 -5.918 2.634 -6.467 1.00 0.00 C ATOM 3 C ILE A 1 -6.981 3.038 -5.444 1.00 0.00 C ATOM 4 O ILE A 1 -6.746 3.898 -4.598 1.00 0.00 O ATOM 5 CB ILE A 1 -4.922 1.623 -5.844 1.00 0.00 C ATOM 6 CG1 ILE A 1 -5.662 0.387 -5.316 1.00 0.00 C ATOM 7 CG2 ILE A 1 -4.103 2.278 -4.738 1.00 0.00 C ATOM 8 CD1 ILE A 1 -4.746 -0.683 -4.758 1.00 0.00 C ATOM 0 H1 ILE A 1 -4.227 3.585 -7.134 1.00 0.00 H new ATOM 0 H2 ILE A 1 -5.665 4.112 -7.867 1.00 0.00 H new ATOM 0 H3 ILE A 1 -5.302 4.582 -6.276 1.00 0.00 H new ATOM 0 HA ILE A 1 -6.408 2.144 -7.309 1.00 0.00 H new ATOM 0 HB ILE A 1 -4.234 1.299 -6.625 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -6.359 0.697 -4.537 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -6.256 -0.041 -6.123 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -3.412 1.548 -4.317 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -3.540 3.116 -5.150 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -4.771 2.639 -3.956 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -5.342 -1.524 -4.405 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -4.066 -1.023 -5.539 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -4.170 -0.273 -3.929 1.00 0.00 H new ATOM 20 N ARG A 2 -8.159 2.432 -5.549 1.00 0.00 N ATOM 21 CA ARG A 2 -9.262 2.737 -4.650 1.00 0.00 C ATOM 22 C ARG A 2 -8.994 2.195 -3.249 1.00 0.00 C ATOM 23 O ARG A 2 -9.325 2.833 -2.253 1.00 0.00 O ATOM 24 CB ARG A 2 -10.571 2.157 -5.197 1.00 0.00 C ATOM 25 CG ARG A 2 -11.786 2.482 -4.340 1.00 0.00 C ATOM 26 CD ARG A 2 -13.059 1.897 -4.930 1.00 0.00 C ATOM 27 NE ARG A 2 -14.229 2.188 -4.100 1.00 0.00 N ATOM 28 CZ ARG A 2 -15.472 1.802 -4.397 1.00 0.00 C ATOM 29 NH1 ARG A 2 -15.711 1.111 -5.509 1.00 0.00 N ATOM 30 NH2 ARG A 2 -16.476 2.108 -3.581 1.00 0.00 N ATOM 0 H ARG A 2 -8.373 1.724 -6.251 1.00 0.00 H new ATOM 0 HA ARG A 2 -9.353 3.821 -4.585 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -10.735 2.539 -6.205 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -10.473 1.074 -5.278 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -11.637 2.091 -3.334 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -11.890 3.563 -4.250 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -13.214 2.301 -5.931 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -12.948 0.818 -5.035 1.00 0.00 H new ATOM 0 HE ARG A 2 -14.086 2.719 -3.241 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -14.943 0.875 -6.138 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -16.662 0.818 -5.733 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -16.297 2.638 -2.728 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -17.426 1.813 -3.808 1.00 0.00 H new ATOM 44 N ASP A 3 -8.398 1.013 -3.190 1.00 0.00 N ATOM 45 CA ASP A 3 -8.075 0.370 -1.918 1.00 0.00 C ATOM 46 C ASP A 3 -6.818 0.989 -1.320 1.00 0.00 C ATOM 47 O ASP A 3 -5.910 1.387 -2.056 1.00 0.00 O ATOM 48 CB ASP A 3 -7.864 -1.132 -2.124 1.00 0.00 C ATOM 49 CG ASP A 3 -7.741 -1.894 -0.817 1.00 0.00 C ATOM 50 OD1 ASP A 3 -8.140 -1.353 0.232 1.00 0.00 O ATOM 51 OD2 ASP A 3 -7.265 -3.046 -0.846 1.00 0.00 O ATOM 0 H ASP A 3 -8.126 0.474 -4.012 1.00 0.00 H new ATOM 0 HA ASP A 3 -8.907 0.521 -1.231 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -8.698 -1.536 -2.698 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -6.963 -1.290 -2.717 1.00 0.00 H new HETATM 56 N CGU A 4 -6.760 1.062 0.005 1.00 0.00 N HETATM 57 CA CGU A 4 -5.603 1.622 0.688 1.00 0.00 C HETATM 58 C CGU A 4 -4.394 0.706 0.509 1.00 0.00 C HETATM 59 O CGU A 4 -4.268 -0.321 1.175 1.00 0.00 O HETATM 60 CB CGU A 4 -5.908 1.830 2.172 1.00 0.00 C HETATM 61 CG CGU A 4 -5.453 3.182 2.694 1.00 0.00 C HETATM 62 CD1 CGU A 4 -3.984 3.363 2.376 1.00 0.00 C HETATM 63 CD2 CGU A 4 -5.905 3.356 4.135 1.00 0.00 C HETATM 64 OE11 CGU A 4 -3.643 4.235 1.549 1.00 0.00 O HETATM 65 OE12 CGU A 4 -3.171 2.591 2.915 1.00 0.00 O HETATM 66 OE21 CGU A 4 -6.466 4.425 4.460 1.00 0.00 O HETATM 67 OE22 CGU A 4 -5.713 2.417 4.938 1.00 0.00 O HETATM 0 HE22 CGU A 4 -6.545 2.221 5.417 1.00 0.00 H new HETATM 0 HG CGU A 4 -5.931 4.022 2.189 1.00 0.00 H new HETATM 0 HB3 CGU A 4 -6.981 1.728 2.333 1.00 0.00 H new HETATM 0 HB2 CGU A 4 -5.423 1.043 2.750 1.00 0.00 H new HETATM 0 HA CGU A 4 -5.371 2.592 0.249 1.00 0.00 H new ATOM 73 N CYS A 5 -3.524 1.078 -0.418 1.00 0.00 N ATOM 74 CA CYS A 5 -2.338 0.291 -0.731 1.00 0.00 C ATOM 75 C CYS A 5 -1.273 0.365 0.363 1.00 0.00 C ATOM 76 O CYS A 5 -0.437 -0.532 0.475 1.00 0.00 O ATOM 77 CB CYS A 5 -1.747 0.738 -2.068 1.00 0.00 C ATOM 78 SG CYS A 5 -0.371 -0.302 -2.660 1.00 0.00 S ATOM 0 H CYS A 5 -3.618 1.929 -0.972 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.656 -0.749 -0.797 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.536 0.739 -2.820 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.396 1.766 -1.972 1.00 0.00 H new ATOM 83 N CYS A 6 -1.289 1.418 1.171 1.00 0.00 N ATOM 84 CA CYS A 6 -0.304 1.552 2.236 1.00 0.00 C ATOM 85 C CYS A 6 -0.572 0.511 3.314 1.00 0.00 C ATOM 86 O CYS A 6 0.339 -0.203 3.747 1.00 0.00 O ATOM 87 CB CYS A 6 -0.339 2.965 2.829 1.00 0.00 C ATOM 88 SG CYS A 6 1.187 3.448 3.704 1.00 0.00 S ATOM 0 H CYS A 6 -1.963 2.181 1.111 1.00 0.00 H new ATOM 0 HA CYS A 6 0.691 1.386 1.822 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.526 3.679 2.027 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.179 3.036 3.520 1.00 0.00 H new ATOM 93 N SER A 7 -1.825 0.424 3.728 1.00 0.00 N ATOM 94 CA SER A 7 -2.241 -0.528 4.743 1.00 0.00 C ATOM 95 C SER A 7 -2.315 -1.948 4.178 1.00 0.00 C ATOM 96 O SER A 7 -1.954 -2.909 4.859 1.00 0.00 O ATOM 97 CB SER A 7 -3.596 -0.115 5.320 1.00 0.00 C ATOM 98 OG SER A 7 -3.529 1.179 5.893 1.00 0.00 O ATOM 0 H SER A 7 -2.580 1.010 3.371 1.00 0.00 H new ATOM 0 HA SER A 7 -1.495 -0.525 5.538 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.350 -0.130 4.533 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.909 -0.836 6.075 1.00 0.00 H new ATOM 0 HG SER A 7 -4.401 1.619 5.811 1.00 0.00 H new ATOM 104 N ASN A 8 -2.794 -2.077 2.938 1.00 0.00 N ATOM 105 CA ASN A 8 -2.930 -3.385 2.289 1.00 0.00 C ATOM 106 C ASN A 8 -1.578 -4.074 2.135 1.00 0.00 C ATOM 107 O ASN A 8 -0.737 -3.631 1.358 1.00 0.00 O ATOM 108 CB ASN A 8 -3.558 -3.234 0.899 1.00 0.00 C ATOM 109 CG ASN A 8 -4.030 -4.556 0.321 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.262 -5.509 0.217 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.285 -4.623 -0.083 1.00 0.00 N ATOM 0 H ASN A 8 -3.095 -1.291 2.362 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.572 -3.993 2.927 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.402 -2.547 0.959 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.830 -2.786 0.223 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.643 -5.484 -0.496 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.897 -3.813 0.018 1.00 0.00 H new ATOM 118 N PRO A 9 -1.358 -5.186 2.855 1.00 0.00 N ATOM 119 CA PRO A 9 -0.106 -5.942 2.781 1.00 0.00 C ATOM 120 C PRO A 9 0.103 -6.560 1.404 1.00 0.00 C ATOM 121 O PRO A 9 1.219 -6.591 0.895 1.00 0.00 O ATOM 122 CB PRO A 9 -0.267 -7.039 3.844 1.00 0.00 C ATOM 123 CG PRO A 9 -1.422 -6.609 4.686 1.00 0.00 C ATOM 124 CD PRO A 9 -2.312 -5.803 3.787 1.00 0.00 C ATOM 0 HA PRO A 9 0.762 -5.305 2.951 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.457 -8.008 3.383 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.638 -7.142 4.442 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.953 -7.471 5.090 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.086 -6.015 5.536 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.037 -6.430 3.268 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.877 -5.054 4.342 1.00 0.00 H new ATOM 132 N ALA A 10 -0.981 -7.035 0.797 1.00 0.00 N ATOM 133 CA ALA A 10 -0.910 -7.635 -0.529 1.00 0.00 C ATOM 134 C ALA A 10 -0.427 -6.610 -1.546 1.00 0.00 C ATOM 135 O ALA A 10 0.457 -6.896 -2.352 1.00 0.00 O ATOM 136 CB ALA A 10 -2.260 -8.207 -0.937 1.00 0.00 C ATOM 0 H ALA A 10 -1.917 -7.016 1.202 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.194 -8.456 -0.499 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.183 -8.649 -1.930 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.562 -8.972 -0.222 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.003 -7.410 -0.952 1.00 0.00 H new ATOM 142 N CYS A 11 -0.988 -5.405 -1.486 1.00 0.00 N ATOM 143 CA CYS A 11 -0.583 -4.336 -2.391 1.00 0.00 C ATOM 144 C CYS A 11 0.863 -3.965 -2.097 1.00 0.00 C ATOM 145 O CYS A 11 1.671 -3.812 -3.004 1.00 0.00 O ATOM 146 CB CYS A 11 -1.491 -3.109 -2.239 1.00 0.00 C ATOM 147 SG CYS A 11 -1.296 -1.868 -3.564 1.00 0.00 S ATOM 0 H CYS A 11 -1.720 -5.146 -0.824 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.674 -4.686 -3.419 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.529 -3.440 -2.216 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.286 -2.635 -1.279 1.00 0.00 H new ATOM 152 N ARG A 12 1.172 -3.855 -0.809 1.00 0.00 N ATOM 153 CA ARG A 12 2.522 -3.531 -0.341 1.00 0.00 C ATOM 154 C ARG A 12 3.570 -4.503 -0.890 1.00 0.00 C ATOM 155 O ARG A 12 4.672 -4.091 -1.247 1.00 0.00 O ATOM 156 CB ARG A 12 2.542 -3.553 1.190 1.00 0.00 C ATOM 157 CG ARG A 12 1.904 -2.332 1.828 1.00 0.00 C ATOM 158 CD ARG A 12 2.751 -1.087 1.628 1.00 0.00 C ATOM 159 NE ARG A 12 3.985 -1.131 2.418 1.00 0.00 N ATOM 160 CZ ARG A 12 4.030 -0.999 3.749 1.00 0.00 C ATOM 161 NH1 ARG A 12 2.920 -0.754 4.442 1.00 0.00 N ATOM 162 NH2 ARG A 12 5.193 -1.102 4.388 1.00 0.00 N ATOM 0 H ARG A 12 0.496 -3.987 -0.057 1.00 0.00 H new ATOM 0 HA ARG A 12 2.778 -2.537 -0.708 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.023 -4.446 1.538 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.575 -3.631 1.530 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.915 -2.172 1.399 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.764 -2.510 2.894 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.000 -0.983 0.572 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.173 -0.206 1.907 1.00 0.00 H new ATOM 0 HE ARG A 12 4.865 -1.271 1.922 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.026 -0.665 3.959 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.963 -0.655 5.456 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.049 -1.281 3.863 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.228 -1.002 5.402 1.00 0.00 H new ATOM 176 N VAL A 13 3.231 -5.788 -0.938 1.00 0.00 N ATOM 177 CA VAL A 13 4.157 -6.805 -1.431 1.00 0.00 C ATOM 178 C VAL A 13 4.292 -6.757 -2.952 1.00 0.00 C ATOM 179 O VAL A 13 5.403 -6.748 -3.482 1.00 0.00 O ATOM 180 CB VAL A 13 3.725 -8.226 -0.996 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.626 -9.286 -1.618 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.738 -8.348 0.519 1.00 0.00 C ATOM 0 H VAL A 13 2.324 -6.150 -0.643 1.00 0.00 H new ATOM 0 HA VAL A 13 5.127 -6.581 -0.987 1.00 0.00 H new ATOM 0 HB VAL A 13 2.708 -8.391 -1.352 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.300 -10.275 -1.296 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.568 -9.221 -2.705 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.655 -9.121 -1.299 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.431 -9.354 0.806 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.744 -8.156 0.891 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.048 -7.622 0.948 1.00 0.00 H new ATOM 192 N ASN A 14 3.160 -6.731 -3.646 1.00 0.00 N ATOM 193 CA ASN A 14 3.152 -6.693 -5.107 1.00 0.00 C ATOM 194 C ASN A 14 3.749 -5.398 -5.627 1.00 0.00 C ATOM 195 O ASN A 14 4.590 -5.405 -6.528 1.00 0.00 O ATOM 196 CB ASN A 14 1.731 -6.842 -5.639 1.00 0.00 C ATOM 197 CG ASN A 14 1.186 -8.249 -5.482 1.00 0.00 C ATOM 198 OD1 ASN A 14 1.733 -9.205 -6.026 1.00 0.00 O ATOM 199 ND2 ASN A 14 0.103 -8.388 -4.734 1.00 0.00 N ATOM 0 H ASN A 14 2.233 -6.736 -3.221 1.00 0.00 H new ATOM 0 HA ASN A 14 3.761 -7.526 -5.459 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.077 -6.144 -5.115 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.712 -6.566 -6.693 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.305 -9.312 -4.594 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.324 -7.571 -4.298 1.00 0.00 H new ATOM 206 N ASN A 15 3.325 -4.289 -5.045 1.00 0.00 N ATOM 207 CA ASN A 15 3.829 -2.982 -5.438 1.00 0.00 C ATOM 208 C ASN A 15 4.491 -2.289 -4.249 1.00 0.00 C ATOM 209 O ASN A 15 3.820 -1.699 -3.400 1.00 0.00 O ATOM 210 CB ASN A 15 2.702 -2.105 -5.999 1.00 0.00 C ATOM 211 CG ASN A 15 2.153 -2.610 -7.321 1.00 0.00 C ATOM 212 OD1 ASN A 15 1.573 -3.692 -7.400 1.00 0.00 O ATOM 213 ND2 ASN A 15 2.329 -1.825 -8.374 1.00 0.00 N ATOM 0 H ASN A 15 2.632 -4.267 -4.297 1.00 0.00 H new ATOM 0 HA ASN A 15 4.572 -3.128 -6.222 1.00 0.00 H new ATOM 0 HB2 ASN A 15 1.892 -2.056 -5.271 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.073 -1.089 -6.131 1.00 0.00 H new ATOM 0 HD21 ASN A 15 1.978 -2.112 -9.288 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.815 -0.934 -8.270 1.00 0.00 H new HETATM 220 N HYP A 16 5.830 -2.355 -4.168 1.00 0.00 N HETATM 221 CA HYP A 16 6.573 -1.741 -3.079 1.00 0.00 C HETATM 222 C HYP A 16 6.887 -0.270 -3.331 1.00 0.00 C HETATM 223 O HYP A 16 6.996 0.168 -4.476 1.00 0.00 O HETATM 224 CB HYP A 16 7.867 -2.554 -3.032 1.00 0.00 C HETATM 225 CG HYP A 16 7.524 -3.881 -3.630 1.00 0.00 C HETATM 226 CD HYP A 16 6.200 -3.767 -4.331 1.00 0.00 C HETATM 227 OD1 HYP A 16 7.415 -4.878 -2.636 1.00 0.00 O HETATM 0 HD23 HYP A 16 5.456 -4.428 -3.887 1.00 0.00 H new HETATM 0 HD22 HYP A 16 6.281 -4.039 -5.383 1.00 0.00 H new HETATM 0 HG HYP A 16 8.317 -4.161 -4.323 1.00 0.00 H new HETATM 0 HD1 HYP A 16 6.767 -5.555 -2.922 1.00 0.00 H new HETATM 0 HB3 HYP A 16 8.660 -2.063 -3.595 1.00 0.00 H new HETATM 0 HB2 HYP A 16 8.224 -2.665 -2.008 1.00 0.00 H new HETATM 0 HA HYP A 16 6.003 -1.752 -2.150 1.00 0.00 H new ATOM 235 N HIS A 17 7.057 0.471 -2.239 1.00 0.00 N ATOM 236 CA HIS A 17 7.388 1.894 -2.277 1.00 0.00 C ATOM 237 C HIS A 17 6.307 2.710 -2.973 1.00 0.00 C ATOM 238 O HIS A 17 6.572 3.758 -3.555 1.00 0.00 O ATOM 239 CB HIS A 17 8.757 2.101 -2.940 1.00 0.00 C ATOM 240 CG HIS A 17 9.344 3.476 -2.769 1.00 0.00 C ATOM 241 ND1 HIS A 17 10.449 3.910 -3.473 1.00 0.00 N ATOM 242 CD2 HIS A 17 8.992 4.505 -1.958 1.00 0.00 C ATOM 243 CE1 HIS A 17 10.749 5.143 -3.103 1.00 0.00 C ATOM 244 NE2 HIS A 17 9.880 5.526 -2.187 1.00 0.00 N ATOM 0 H HIS A 17 6.968 0.098 -1.294 1.00 0.00 H new ATOM 0 HA HIS A 17 7.441 2.255 -1.250 1.00 0.00 H new ATOM 0 HB2 HIS A 17 9.456 1.371 -2.532 1.00 0.00 H new ATOM 0 HB3 HIS A 17 8.663 1.892 -4.006 1.00 0.00 H new ATOM 0 HD2 HIS A 17 8.167 4.518 -1.262 1.00 0.00 H new ATOM 0 HE1 HIS A 17 11.566 5.736 -3.485 1.00 0.00 H new ATOM 0 HE2 HIS A 17 9.870 6.435 -1.724 1.00 0.00 H new ATOM 252 N VAL A 18 5.083 2.248 -2.858 1.00 0.00 N ATOM 253 CA VAL A 18 3.961 2.961 -3.422 1.00 0.00 C ATOM 254 C VAL A 18 3.540 4.054 -2.446 1.00 0.00 C ATOM 255 O VAL A 18 3.240 5.183 -2.826 1.00 0.00 O ATOM 256 CB VAL A 18 2.780 2.014 -3.701 1.00 0.00 C ATOM 257 CG1 VAL A 18 1.503 2.803 -3.882 1.00 0.00 C ATOM 258 CG2 VAL A 18 3.062 1.165 -4.929 1.00 0.00 C ATOM 0 H VAL A 18 4.839 1.381 -2.379 1.00 0.00 H new ATOM 0 HA VAL A 18 4.260 3.400 -4.374 1.00 0.00 H new ATOM 0 HB VAL A 18 2.656 1.351 -2.845 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.677 2.119 -4.079 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.295 3.372 -2.976 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.615 3.488 -4.723 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.218 0.500 -5.114 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.210 1.813 -5.793 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.961 0.572 -4.763 1.00 0.00 H new ATOM 268 N CYS A 19 3.546 3.692 -1.173 1.00 0.00 N ATOM 269 CA CYS A 19 3.192 4.607 -0.102 1.00 0.00 C ATOM 270 C CYS A 19 4.430 5.349 0.389 1.00 0.00 C ATOM 271 O CYS A 19 5.548 4.833 0.283 1.00 0.00 O ATOM 272 CB CYS A 19 2.553 3.822 1.042 1.00 0.00 C ATOM 273 SG CYS A 19 2.026 4.823 2.466 1.00 0.00 S ATOM 0 H CYS A 19 3.796 2.756 -0.854 1.00 0.00 H new ATOM 0 HA CYS A 19 2.479 5.342 -0.475 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.687 3.286 0.654 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.264 3.072 1.388 1.00 0.00 H new TER 278 CYS A 19