USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, 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 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 -83:sc= 1.64 USER MOD Set 1.2: A 7 SER OG : rot 180:sc= 1.01 USER MOD Single : A 1 ILE N :NH3+ -140:sc= -0.164 (180deg=-0.92) USER MOD Single : A 8 ASN : amide:sc= 0.196 K(o=0.2,f=-6.4!) USER MOD Single : A 14 ASN :FLIP amide:sc= 0 F(o=-1.4!,f=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HYP OD1 : rot 72:sc= 1.29 USER MOD Single : A 17 HIS : no HD1:sc= -0.381 X(o=-0.38,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -14.555 7.084 -3.511 1.00 0.00 N ATOM 2 CA ILE A 1 -13.512 6.116 -3.816 1.00 0.00 C ATOM 3 C ILE A 1 -12.411 6.178 -2.763 1.00 0.00 C ATOM 4 O ILE A 1 -11.919 7.258 -2.432 1.00 0.00 O ATOM 5 CB ILE A 1 -12.902 6.372 -5.214 1.00 0.00 C ATOM 6 CG1 ILE A 1 -14.003 6.381 -6.279 1.00 0.00 C ATOM 7 CG2 ILE A 1 -11.851 5.317 -5.542 1.00 0.00 C ATOM 8 CD1 ILE A 1 -13.508 6.731 -7.667 1.00 0.00 C ATOM 0 H1 ILE A 1 -15.486 6.664 -3.707 1.00 0.00 H new ATOM 0 H2 ILE A 1 -14.499 7.350 -2.507 1.00 0.00 H new ATOM 0 H3 ILE A 1 -14.426 7.931 -4.101 1.00 0.00 H new ATOM 0 HA ILE A 1 -13.967 5.125 -3.812 1.00 0.00 H new ATOM 0 HB ILE A 1 -12.416 7.348 -5.207 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -14.475 5.399 -6.309 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -14.772 7.096 -5.987 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -11.433 5.514 -6.529 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -11.055 5.352 -4.798 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -12.312 4.329 -5.534 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -14.344 6.717 -8.366 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -13.062 7.726 -7.654 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -12.760 6.003 -7.981 1.00 0.00 H new ATOM 20 N ARG A 2 -12.031 5.020 -2.238 1.00 0.00 N ATOM 21 CA ARG A 2 -10.996 4.938 -1.228 1.00 0.00 C ATOM 22 C ARG A 2 -10.553 3.495 -1.030 1.00 0.00 C ATOM 23 O ARG A 2 -11.381 2.588 -0.960 1.00 0.00 O ATOM 24 CB ARG A 2 -11.490 5.514 0.107 1.00 0.00 C ATOM 25 CG ARG A 2 -10.465 5.427 1.230 1.00 0.00 C ATOM 26 CD ARG A 2 -9.262 6.317 0.963 1.00 0.00 C ATOM 27 NE ARG A 2 -8.118 5.956 1.797 1.00 0.00 N ATOM 28 CZ ARG A 2 -6.983 6.648 1.864 1.00 0.00 C ATOM 29 NH1 ARG A 2 -6.846 7.782 1.184 1.00 0.00 N ATOM 30 NH2 ARG A 2 -5.987 6.202 2.615 1.00 0.00 N ATOM 0 H ARG A 2 -12.431 4.120 -2.501 1.00 0.00 H new ATOM 0 HA ARG A 2 -10.146 5.527 -1.573 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -11.768 6.558 -0.039 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -12.393 4.983 0.409 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -10.931 5.718 2.171 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -10.136 4.394 1.343 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -8.982 6.243 -0.088 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -9.532 7.357 1.148 1.00 0.00 H new ATOM 0 HE ARG A 2 -8.195 5.114 2.368 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.613 8.126 0.607 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.974 8.308 1.240 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -6.092 5.333 3.138 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.115 6.728 2.670 1.00 0.00 H new ATOM 44 N ASP A 3 -9.246 3.307 -0.925 1.00 0.00 N ATOM 45 CA ASP A 3 -8.653 1.995 -0.711 1.00 0.00 C ATOM 46 C ASP A 3 -7.319 2.165 -0.007 1.00 0.00 C ATOM 47 O ASP A 3 -6.489 2.980 -0.425 1.00 0.00 O ATOM 48 CB ASP A 3 -8.442 1.253 -2.032 1.00 0.00 C ATOM 49 CG ASP A 3 -7.601 0.001 -1.854 1.00 0.00 C ATOM 50 OD1 ASP A 3 -8.029 -0.906 -1.107 1.00 0.00 O ATOM 51 OD2 ASP A 3 -6.502 -0.065 -2.443 1.00 0.00 O ATOM 0 H ASP A 3 -8.564 4.063 -0.986 1.00 0.00 H new ATOM 0 HA ASP A 3 -9.335 1.404 -0.099 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -9.410 0.982 -2.454 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -7.957 1.917 -2.747 1.00 0.00 H new HETATM 56 N CGU A 4 -7.117 1.414 1.061 1.00 0.00 N HETATM 57 CA CGU A 4 -5.883 1.503 1.816 1.00 0.00 C HETATM 58 C CGU A 4 -4.825 0.568 1.248 1.00 0.00 C HETATM 59 O CGU A 4 -4.335 -0.330 1.933 1.00 0.00 O HETATM 60 CB CGU A 4 -6.123 1.219 3.298 1.00 0.00 C HETATM 61 CG CGU A 4 -5.865 2.430 4.184 1.00 0.00 C HETATM 62 CD1 CGU A 4 -7.092 3.333 4.198 1.00 0.00 C HETATM 63 CD2 CGU A 4 -4.516 3.045 3.826 1.00 0.00 C HETATM 64 OE11 CGU A 4 -7.550 3.743 3.108 1.00 0.00 O HETATM 65 OE12 CGU A 4 -7.605 3.624 5.295 1.00 0.00 O HETATM 66 OE21 CGU A 4 -4.446 4.273 3.622 1.00 0.00 O HETATM 67 OE22 CGU A 4 -3.525 2.287 3.734 1.00 0.00 O HETATM 0 HE22 CGU A 4 -3.150 2.129 4.626 1.00 0.00 H new HETATM 0 HG CGU A 4 -5.747 2.169 5.236 1.00 0.00 H new HETATM 0 HB3 CGU A 4 -7.152 0.886 3.437 1.00 0.00 H new HETATM 0 HB2 CGU A 4 -5.478 0.400 3.615 1.00 0.00 H new HETATM 0 HA CGU A 4 -5.512 2.524 1.726 1.00 0.00 H new ATOM 73 N CYS A 5 -4.475 0.798 -0.010 1.00 0.00 N ATOM 74 CA CYS A 5 -3.472 0.008 -0.700 1.00 0.00 C ATOM 75 C CYS A 5 -2.121 0.196 -0.002 1.00 0.00 C ATOM 76 O CYS A 5 -1.236 -0.649 -0.079 1.00 0.00 O ATOM 77 CB CYS A 5 -3.408 0.469 -2.164 1.00 0.00 C ATOM 78 SG CYS A 5 -2.963 -0.811 -3.398 1.00 0.00 S ATOM 0 H CYS A 5 -4.881 1.540 -0.580 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.726 -1.052 -0.676 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.379 0.883 -2.435 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.684 1.281 -2.236 1.00 0.00 H new ATOM 83 N CYS A 6 -1.986 1.317 0.702 1.00 0.00 N ATOM 84 CA CYS A 6 -0.766 1.632 1.431 1.00 0.00 C ATOM 85 C CYS A 6 -0.529 0.619 2.552 1.00 0.00 C ATOM 86 O CYS A 6 0.538 0.009 2.638 1.00 0.00 O ATOM 87 CB CYS A 6 -0.867 3.047 2.007 1.00 0.00 C ATOM 88 SG CYS A 6 0.734 3.813 2.414 1.00 0.00 S ATOM 0 H CYS A 6 -2.715 2.026 0.782 1.00 0.00 H new ATOM 0 HA CYS A 6 0.079 1.581 0.745 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.387 3.681 1.289 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.480 3.016 2.908 1.00 0.00 H new ATOM 93 N SER A 7 -1.534 0.446 3.403 1.00 0.00 N ATOM 94 CA SER A 7 -1.449 -0.488 4.518 1.00 0.00 C ATOM 95 C SER A 7 -1.678 -1.926 4.050 1.00 0.00 C ATOM 96 O SER A 7 -1.250 -2.879 4.706 1.00 0.00 O ATOM 97 CB SER A 7 -2.476 -0.114 5.588 1.00 0.00 C ATOM 98 OG SER A 7 -2.348 1.248 5.962 1.00 0.00 O ATOM 0 H SER A 7 -2.422 0.944 3.341 1.00 0.00 H new ATOM 0 HA SER A 7 -0.447 -0.426 4.942 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.482 -0.298 5.211 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.342 -0.749 6.464 1.00 0.00 H new ATOM 0 HG SER A 7 -3.016 1.464 6.646 1.00 0.00 H new ATOM 104 N ASN A 8 -2.372 -2.066 2.922 1.00 0.00 N ATOM 105 CA ASN A 8 -2.693 -3.372 2.346 1.00 0.00 C ATOM 106 C ASN A 8 -1.437 -4.227 2.182 1.00 0.00 C ATOM 107 O ASN A 8 -0.510 -3.851 1.468 1.00 0.00 O ATOM 108 CB ASN A 8 -3.359 -3.187 0.980 1.00 0.00 C ATOM 109 CG ASN A 8 -4.042 -4.442 0.468 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.427 -5.503 0.360 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.316 -4.321 0.125 1.00 0.00 N ATOM 0 H ASN A 8 -2.728 -1.278 2.381 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.374 -3.882 3.027 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.093 -2.384 1.048 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.607 -2.871 0.257 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.823 -5.125 -0.244 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.789 -3.424 0.230 1.00 0.00 H new ATOM 118 N PRO A 9 -1.396 -5.394 2.845 1.00 0.00 N ATOM 119 CA PRO A 9 -0.250 -6.302 2.773 1.00 0.00 C ATOM 120 C PRO A 9 0.021 -6.782 1.351 1.00 0.00 C ATOM 121 O PRO A 9 1.165 -6.774 0.895 1.00 0.00 O ATOM 122 CB PRO A 9 -0.650 -7.476 3.675 1.00 0.00 C ATOM 123 CG PRO A 9 -2.130 -7.374 3.824 1.00 0.00 C ATOM 124 CD PRO A 9 -2.459 -5.914 3.719 1.00 0.00 C ATOM 0 HA PRO A 9 0.672 -5.812 3.087 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.365 -8.429 3.229 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.152 -7.415 4.643 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.640 -7.945 3.048 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.454 -7.779 4.783 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.448 -5.754 3.290 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.452 -5.428 4.695 1.00 0.00 H new ATOM 132 N ALA A 10 -1.034 -7.186 0.651 1.00 0.00 N ATOM 133 CA ALA A 10 -0.908 -7.659 -0.720 1.00 0.00 C ATOM 134 C ALA A 10 -0.405 -6.541 -1.622 1.00 0.00 C ATOM 135 O ALA A 10 0.514 -6.738 -2.416 1.00 0.00 O ATOM 136 CB ALA A 10 -2.239 -8.195 -1.226 1.00 0.00 C ATOM 0 H ALA A 10 -1.988 -7.195 1.013 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.182 -8.472 -0.739 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.124 -8.544 -2.252 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.561 -9.023 -0.595 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.986 -7.402 -1.194 1.00 0.00 H new ATOM 142 N CYS A 11 -0.999 -5.362 -1.472 1.00 0.00 N ATOM 143 CA CYS A 11 -0.604 -4.199 -2.255 1.00 0.00 C ATOM 144 C CYS A 11 0.855 -3.860 -1.985 1.00 0.00 C ATOM 145 O CYS A 11 1.616 -3.588 -2.908 1.00 0.00 O ATOM 146 CB CYS A 11 -1.497 -3.004 -1.924 1.00 0.00 C ATOM 147 SG CYS A 11 -1.125 -1.492 -2.874 1.00 0.00 S ATOM 0 H CYS A 11 -1.758 -5.187 -0.813 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.721 -4.433 -3.313 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.536 -3.283 -2.102 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.404 -2.781 -0.861 1.00 0.00 H new ATOM 152 N ARG A 12 1.236 -3.899 -0.715 1.00 0.00 N ATOM 153 CA ARG A 12 2.610 -3.615 -0.305 1.00 0.00 C ATOM 154 C ARG A 12 3.584 -4.605 -0.944 1.00 0.00 C ATOM 155 O ARG A 12 4.677 -4.226 -1.357 1.00 0.00 O ATOM 156 CB ARG A 12 2.727 -3.676 1.219 1.00 0.00 C ATOM 157 CG ARG A 12 4.119 -3.357 1.738 1.00 0.00 C ATOM 158 CD ARG A 12 4.195 -3.482 3.253 1.00 0.00 C ATOM 159 NE ARG A 12 3.794 -4.812 3.732 1.00 0.00 N ATOM 160 CZ ARG A 12 4.448 -5.950 3.464 1.00 0.00 C ATOM 161 NH1 ARG A 12 5.551 -5.936 2.720 1.00 0.00 N ATOM 162 NH2 ARG A 12 3.994 -7.103 3.947 1.00 0.00 N ATOM 0 H ARG A 12 0.609 -4.126 0.057 1.00 0.00 H new ATOM 0 HA ARG A 12 2.868 -2.612 -0.644 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.016 -2.976 1.657 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.442 -4.672 1.557 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.842 -4.032 1.280 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.395 -2.345 1.442 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.214 -3.274 3.580 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.554 -2.727 3.709 1.00 0.00 H new ATOM 0 HE ARG A 12 2.956 -4.873 4.311 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.905 -5.054 2.349 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.043 -6.807 2.521 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.150 -7.119 4.520 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.490 -7.971 3.745 1.00 0.00 H new ATOM 176 N VAL A 13 3.185 -5.870 -1.025 1.00 0.00 N ATOM 177 CA VAL A 13 4.034 -6.901 -1.623 1.00 0.00 C ATOM 178 C VAL A 13 4.150 -6.701 -3.134 1.00 0.00 C ATOM 179 O VAL A 13 5.225 -6.847 -3.711 1.00 0.00 O ATOM 180 CB VAL A 13 3.500 -8.322 -1.325 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.302 -9.378 -2.073 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.534 -8.600 0.170 1.00 0.00 C ATOM 0 H VAL A 13 2.284 -6.208 -0.687 1.00 0.00 H new ATOM 0 HA VAL A 13 5.022 -6.804 -1.173 1.00 0.00 H new ATOM 0 HB VAL A 13 2.467 -8.371 -1.670 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.904 -10.367 -1.844 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.230 -9.197 -3.146 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.346 -9.327 -1.765 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.155 -9.604 0.362 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.560 -8.524 0.531 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.912 -7.872 0.690 1.00 0.00 H new ATOM 192 N ASN A 14 3.035 -6.367 -3.768 1.00 0.00 N ATOM 193 CA ASN A 14 3.003 -6.148 -5.210 1.00 0.00 C ATOM 194 C ASN A 14 3.699 -4.849 -5.578 1.00 0.00 C ATOM 195 O ASN A 14 4.495 -4.800 -6.514 1.00 0.00 O ATOM 196 CB ASN A 14 1.562 -6.086 -5.702 1.00 0.00 C ATOM 197 CG ASN A 14 0.807 -7.397 -5.550 1.00 0.00 C ATOM 198 OD1 ASN A 14 1.500 -8.454 -5.148 1.00 0.00 O flip ATOM 199 ND2 ASN A 14 -0.395 -7.462 -5.800 1.00 0.00 N flip ATOM 0 H ASN A 14 2.135 -6.241 -3.305 1.00 0.00 H new ATOM 0 HA ASN A 14 3.523 -6.981 -5.683 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.033 -5.307 -5.153 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.558 -5.795 -6.752 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.898 -6.629 -6.107 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.889 -8.349 -5.700 1.00 0.00 H new ATOM 206 N ASN A 15 3.382 -3.798 -4.836 1.00 0.00 N ATOM 207 CA ASN A 15 3.960 -2.480 -5.073 1.00 0.00 C ATOM 208 C ASN A 15 4.714 -1.982 -3.840 1.00 0.00 C ATOM 209 O ASN A 15 4.149 -1.291 -2.989 1.00 0.00 O ATOM 210 CB ASN A 15 2.857 -1.479 -5.439 1.00 0.00 C ATOM 211 CG ASN A 15 2.056 -1.890 -6.659 1.00 0.00 C ATOM 212 OD1 ASN A 15 2.587 -2.000 -7.761 1.00 0.00 O ATOM 213 ND2 ASN A 15 0.763 -2.117 -6.467 1.00 0.00 N ATOM 0 H ASN A 15 2.723 -3.832 -4.059 1.00 0.00 H new ATOM 0 HA ASN A 15 4.665 -2.565 -5.900 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.182 -1.366 -4.591 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.307 -0.503 -5.620 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.172 -2.394 -7.251 1.00 0.00 H new ATOM 0 HD22 ASN A 15 0.360 -2.015 -5.536 1.00 0.00 H new HETATM 220 N HYP A 16 6.007 -2.327 -3.718 1.00 0.00 N HETATM 221 CA HYP A 16 6.820 -1.910 -2.578 1.00 0.00 C HETATM 222 C HYP A 16 7.263 -0.454 -2.655 1.00 0.00 C HETATM 223 O HYP A 16 7.793 -0.007 -3.670 1.00 0.00 O HETATM 224 CB HYP A 16 8.031 -2.830 -2.666 1.00 0.00 C HETATM 225 CG HYP A 16 7.504 -4.080 -3.281 1.00 0.00 C HETATM 226 CD HYP A 16 6.297 -3.718 -4.107 1.00 0.00 C HETATM 227 OD1 HYP A 16 7.105 -5.002 -2.289 1.00 0.00 O HETATM 0 HD23 HYP A 16 5.455 -4.376 -3.894 1.00 0.00 H new HETATM 0 HD22 HYP A 16 6.504 -3.800 -5.174 1.00 0.00 H new HETATM 0 HG HYP A 16 8.285 -4.537 -3.888 1.00 0.00 H new HETATM 0 HD1 HYP A 16 6.286 -4.683 -1.856 1.00 0.00 H new HETATM 0 HB3 HYP A 16 8.821 -2.390 -3.275 1.00 0.00 H new HETATM 0 HB2 HYP A 16 8.457 -3.021 -1.681 1.00 0.00 H new HETATM 0 HA HYP A 16 6.263 -1.980 -1.643 1.00 0.00 H new ATOM 235 N HIS A 17 7.059 0.260 -1.552 1.00 0.00 N ATOM 236 CA HIS A 17 7.438 1.666 -1.422 1.00 0.00 C ATOM 237 C HIS A 17 6.795 2.530 -2.500 1.00 0.00 C ATOM 238 O HIS A 17 7.308 3.586 -2.859 1.00 0.00 O ATOM 239 CB HIS A 17 8.966 1.803 -1.441 1.00 0.00 C ATOM 240 CG HIS A 17 9.485 3.144 -0.996 1.00 0.00 C ATOM 241 ND1 HIS A 17 10.804 3.524 -1.140 1.00 0.00 N ATOM 242 CD2 HIS A 17 8.861 4.188 -0.392 1.00 0.00 C ATOM 243 CE1 HIS A 17 10.968 4.737 -0.645 1.00 0.00 C ATOM 244 NE2 HIS A 17 9.807 5.162 -0.186 1.00 0.00 N ATOM 0 H HIS A 17 6.622 -0.124 -0.714 1.00 0.00 H new ATOM 0 HA HIS A 17 7.065 2.028 -0.464 1.00 0.00 H new ATOM 0 HB2 HIS A 17 9.394 1.032 -0.800 1.00 0.00 H new ATOM 0 HB3 HIS A 17 9.322 1.609 -2.453 1.00 0.00 H new ATOM 0 HD2 HIS A 17 7.816 4.242 -0.124 1.00 0.00 H new ATOM 0 HE1 HIS A 17 11.896 5.288 -0.620 1.00 0.00 H new ATOM 0 HE2 HIS A 17 9.639 6.068 0.251 1.00 0.00 H new ATOM 252 N VAL A 18 5.647 2.098 -2.976 1.00 0.00 N ATOM 253 CA VAL A 18 4.915 2.858 -3.962 1.00 0.00 C ATOM 254 C VAL A 18 4.167 3.981 -3.251 1.00 0.00 C ATOM 255 O VAL A 18 4.044 5.095 -3.755 1.00 0.00 O ATOM 256 CB VAL A 18 3.949 1.957 -4.757 1.00 0.00 C ATOM 257 CG1 VAL A 18 2.729 2.731 -5.214 1.00 0.00 C ATOM 258 CG2 VAL A 18 4.671 1.349 -5.951 1.00 0.00 C ATOM 0 H VAL A 18 5.202 1.224 -2.695 1.00 0.00 H new ATOM 0 HA VAL A 18 5.611 3.285 -4.684 1.00 0.00 H new ATOM 0 HB VAL A 18 3.609 1.156 -4.100 1.00 0.00 H new ATOM 0 HG11 VAL A 18 2.066 2.069 -5.772 1.00 0.00 H new ATOM 0 HG12 VAL A 18 2.201 3.125 -4.345 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.041 3.556 -5.854 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.982 0.714 -6.508 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.035 2.145 -6.600 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.513 0.752 -5.601 1.00 0.00 H new ATOM 268 N CYS A 19 3.702 3.671 -2.051 1.00 0.00 N ATOM 269 CA CYS A 19 2.993 4.639 -1.228 1.00 0.00 C ATOM 270 C CYS A 19 3.979 5.407 -0.355 1.00 0.00 C ATOM 271 O CYS A 19 5.079 4.918 -0.073 1.00 0.00 O ATOM 272 CB CYS A 19 1.960 3.929 -0.354 1.00 0.00 C ATOM 273 SG CYS A 19 1.099 5.021 0.823 1.00 0.00 S ATOM 0 H CYS A 19 3.804 2.751 -1.623 1.00 0.00 H new ATOM 0 HA CYS A 19 2.477 5.344 -1.880 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.221 3.454 -0.999 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.456 3.134 0.202 1.00 0.00 H new TER 278 CYS A 19