USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 212 hydrogens (0 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 19 HIS HD1 : A 19 HIS ND1 : A 28 ZNZN :(H bumps) USER MOD Single : A 1 GLU N :NH3+ 132:sc=0.000779 (180deg=-0.0163) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.277 X(o=-0.28,f=-0.0094) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -3.34 X(o=-3.3,f=-3.5!) USER MOD Single : A 18 ASN : amide:sc= -0.337 X(o=-0.34,f=-0.081) USER MOD Single : A 20 MET CE :methyl 157:sc= -1.15 (180deg=-1.4) USER MOD Single : A 21 THR OG1 : rot 100:sc= 0.00637 USER MOD Single : A 22 HIS : no HD1:sc= -6.25! C(o=-6.3!,f=-9.4!) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -159:sc= -0.0774 (180deg=-0.471) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.096 -3.235 3.696 1.00 0.00 N ATOM 2 CA GLU A 1 1.888 -3.012 2.458 1.00 0.00 C ATOM 3 C GLU A 1 0.981 -2.791 1.255 1.00 0.00 C ATOM 4 O GLU A 1 -0.023 -3.482 1.081 1.00 0.00 O ATOM 5 CB GLU A 1 2.786 -4.229 2.227 1.00 0.00 C ATOM 6 CG GLU A 1 4.141 -4.122 2.907 1.00 0.00 C ATOM 7 CD GLU A 1 4.866 -5.452 2.974 1.00 0.00 C ATOM 8 OE1 GLU A 1 4.216 -6.467 3.302 1.00 0.00 O ATOM 9 OE2 GLU A 1 6.084 -5.479 2.698 1.00 0.00 O ATOM 0 H1 GLU A 1 1.464 -4.068 4.198 1.00 0.00 H new ATOM 0 H2 GLU A 1 1.170 -2.399 4.311 1.00 0.00 H new ATOM 0 H3 GLU A 1 0.099 -3.394 3.446 1.00 0.00 H new ATOM 0 HA GLU A 1 2.495 -2.115 2.579 1.00 0.00 H new ATOM 0 HB2 GLU A 1 2.276 -5.121 2.590 1.00 0.00 H new ATOM 0 HB3 GLU A 1 2.936 -4.362 1.156 1.00 0.00 H new ATOM 0 HG2 GLU A 1 4.758 -3.403 2.368 1.00 0.00 H new ATOM 0 HG3 GLU A 1 4.007 -3.734 3.917 1.00 0.00 H new ATOM 18 N VAL A 2 1.344 -1.817 0.431 1.00 0.00 N ATOM 19 CA VAL A 2 0.572 -1.489 -0.757 1.00 0.00 C ATOM 20 C VAL A 2 0.583 -2.639 -1.760 1.00 0.00 C ATOM 21 O VAL A 2 -0.378 -2.838 -2.503 1.00 0.00 O ATOM 22 CB VAL A 2 1.114 -0.213 -1.430 1.00 0.00 C ATOM 23 CG1 VAL A 2 2.488 -0.461 -2.037 1.00 0.00 C ATOM 24 CG2 VAL A 2 0.140 0.295 -2.482 1.00 0.00 C ATOM 0 H VAL A 2 2.173 -1.238 0.566 1.00 0.00 H new ATOM 0 HA VAL A 2 -0.455 -1.314 -0.437 1.00 0.00 H new ATOM 0 HB VAL A 2 1.219 0.556 -0.665 1.00 0.00 H new ATOM 0 HG11 VAL A 2 2.849 0.454 -2.506 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.182 -0.766 -1.254 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.418 -1.249 -2.786 1.00 0.00 H new ATOM 0 HG21 VAL A 2 0.542 1.196 -2.945 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -0.004 -0.471 -3.244 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.816 0.524 -2.012 1.00 0.00 H new ATOM 34 N ARG A 3 1.677 -3.392 -1.775 1.00 0.00 N ATOM 35 CA ARG A 3 1.814 -4.523 -2.685 1.00 0.00 C ATOM 36 C ARG A 3 0.832 -5.633 -2.326 1.00 0.00 C ATOM 37 O ARG A 3 0.418 -6.411 -3.186 1.00 0.00 O ATOM 38 CB ARG A 3 3.246 -5.062 -2.650 1.00 0.00 C ATOM 39 CG ARG A 3 3.626 -5.858 -3.887 1.00 0.00 C ATOM 40 CD ARG A 3 5.135 -5.955 -4.045 1.00 0.00 C ATOM 41 NE ARG A 3 5.540 -5.939 -5.449 1.00 0.00 N ATOM 42 CZ ARG A 3 6.775 -5.663 -5.861 1.00 0.00 C ATOM 43 NH1 ARG A 3 7.727 -5.378 -4.981 1.00 0.00 N ATOM 44 NH2 ARG A 3 7.059 -5.671 -7.156 1.00 0.00 N ATOM 0 H ARG A 3 2.482 -3.240 -1.167 1.00 0.00 H new ATOM 0 HA ARG A 3 1.588 -4.175 -3.693 1.00 0.00 H new ATOM 0 HB2 ARG A 3 3.937 -4.227 -2.539 1.00 0.00 H new ATOM 0 HB3 ARG A 3 3.366 -5.694 -1.770 1.00 0.00 H new ATOM 0 HG2 ARG A 3 3.201 -6.860 -3.821 1.00 0.00 H new ATOM 0 HG3 ARG A 3 3.196 -5.386 -4.771 1.00 0.00 H new ATOM 0 HD2 ARG A 3 5.609 -5.124 -3.521 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.491 -6.872 -3.575 1.00 0.00 H new ATOM 0 HE ARG A 3 4.835 -6.152 -6.155 1.00 0.00 H new ATOM 0 HH11 ARG A 3 7.514 -5.370 -3.984 1.00 0.00 H new ATOM 0 HH12 ARG A 3 8.672 -5.167 -5.302 1.00 0.00 H new ATOM 0 HH21 ARG A 3 6.331 -5.889 -7.836 1.00 0.00 H new ATOM 0 HH22 ARG A 3 8.006 -5.459 -7.472 1.00 0.00 H new ATOM 58 N ALA A 4 0.462 -5.703 -1.050 1.00 0.00 N ATOM 59 CA ALA A 4 -0.472 -6.720 -0.581 1.00 0.00 C ATOM 60 C ALA A 4 -1.901 -6.186 -0.512 1.00 0.00 C ATOM 61 O ALA A 4 -2.811 -6.887 -0.069 1.00 0.00 O ATOM 62 CB ALA A 4 -0.037 -7.245 0.779 1.00 0.00 C ATOM 0 H ALA A 4 0.795 -5.068 -0.324 1.00 0.00 H new ATOM 0 HA ALA A 4 -0.461 -7.538 -1.301 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.742 -8.004 1.119 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.957 -7.684 0.698 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.014 -6.424 1.496 1.00 0.00 H new ATOM 68 N CYS A 5 -2.098 -4.945 -0.952 1.00 0.00 N ATOM 69 CA CYS A 5 -3.420 -4.334 -0.935 1.00 0.00 C ATOM 70 C CYS A 5 -4.295 -4.898 -2.048 1.00 0.00 C ATOM 71 O CYS A 5 -3.793 -5.469 -3.017 1.00 0.00 O ATOM 72 CB CYS A 5 -3.316 -2.818 -1.094 1.00 0.00 C ATOM 73 SG CYS A 5 -4.836 -1.929 -0.639 1.00 0.00 S ATOM 0 H CYS A 5 -1.360 -4.347 -1.323 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.877 -4.565 0.027 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.494 -2.453 -0.479 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.066 -2.586 -2.129 1.00 0.00 H new ATOM 78 N SER A 6 -5.604 -4.725 -1.909 1.00 0.00 N ATOM 79 CA SER A 6 -6.548 -5.205 -2.907 1.00 0.00 C ATOM 80 C SER A 6 -7.347 -4.048 -3.502 1.00 0.00 C ATOM 81 O SER A 6 -8.414 -4.254 -4.081 1.00 0.00 O ATOM 82 CB SER A 6 -7.499 -6.232 -2.288 1.00 0.00 C ATOM 83 OG SER A 6 -7.957 -7.155 -3.261 1.00 0.00 O ATOM 0 H SER A 6 -6.035 -4.255 -1.113 1.00 0.00 H new ATOM 0 HA SER A 6 -5.981 -5.681 -3.707 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.990 -6.767 -1.486 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.350 -5.720 -1.839 1.00 0.00 H new ATOM 0 HG SER A 6 -8.562 -7.801 -2.840 1.00 0.00 H new ATOM 89 N LEU A 7 -6.830 -2.827 -3.355 1.00 0.00 N ATOM 90 CA LEU A 7 -7.509 -1.647 -3.882 1.00 0.00 C ATOM 91 C LEU A 7 -6.818 -1.128 -5.141 1.00 0.00 C ATOM 92 O LEU A 7 -5.592 -1.162 -5.245 1.00 0.00 O ATOM 93 CB LEU A 7 -7.554 -0.540 -2.827 1.00 0.00 C ATOM 94 CG LEU A 7 -8.338 -0.884 -1.558 1.00 0.00 C ATOM 95 CD1 LEU A 7 -7.596 -0.402 -0.318 1.00 0.00 C ATOM 96 CD2 LEU A 7 -9.733 -0.277 -1.615 1.00 0.00 C ATOM 0 H LEU A 7 -5.949 -2.632 -2.879 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.527 -1.939 -4.141 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.532 -0.285 -2.546 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.993 0.351 -3.276 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.434 -1.968 -1.498 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.171 -0.657 0.572 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.619 -0.883 -0.269 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.466 0.679 -0.369 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.278 -0.531 -0.706 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.655 0.807 -1.701 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -10.267 -0.672 -2.480 1.00 0.00 H new ATOM 108 N PRO A 8 -7.600 -0.633 -6.119 1.00 0.00 N ATOM 109 CA PRO A 8 -7.065 -0.101 -7.369 1.00 0.00 C ATOM 110 C PRO A 8 -6.693 1.376 -7.258 1.00 0.00 C ATOM 111 O PRO A 8 -7.012 2.175 -8.138 1.00 0.00 O ATOM 112 CB PRO A 8 -8.234 -0.287 -8.329 1.00 0.00 C ATOM 113 CG PRO A 8 -9.448 -0.106 -7.478 1.00 0.00 C ATOM 114 CD PRO A 8 -9.073 -0.551 -6.083 1.00 0.00 C ATOM 0 HA PRO A 8 -6.145 -0.598 -7.678 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -8.204 0.443 -9.138 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.216 -1.275 -8.790 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.769 0.936 -7.478 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -10.280 -0.696 -7.861 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.415 0.161 -5.331 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.521 -1.514 -5.837 1.00 0.00 H new ATOM 122 N HIS A 9 -6.023 1.730 -6.166 1.00 0.00 N ATOM 123 CA HIS A 9 -5.610 3.109 -5.931 1.00 0.00 C ATOM 124 C HIS A 9 -4.205 3.160 -5.347 1.00 0.00 C ATOM 125 O HIS A 9 -3.358 3.934 -5.792 1.00 0.00 O ATOM 126 CB HIS A 9 -6.580 3.796 -4.969 1.00 0.00 C ATOM 127 CG HIS A 9 -6.368 5.273 -4.864 1.00 0.00 C ATOM 128 ND1 HIS A 9 -7.258 6.201 -5.361 1.00 0.00 N ATOM 129 CD2 HIS A 9 -5.356 5.982 -4.311 1.00 0.00 C ATOM 130 CE1 HIS A 9 -6.802 7.418 -5.120 1.00 0.00 C ATOM 131 NE2 HIS A 9 -5.650 7.312 -4.483 1.00 0.00 N ATOM 0 H HIS A 9 -5.754 1.079 -5.428 1.00 0.00 H new ATOM 0 HA HIS A 9 -5.616 3.629 -6.889 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -7.602 3.606 -5.298 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.475 3.350 -3.980 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -4.481 5.577 -3.825 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -7.289 8.342 -5.397 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -5.072 8.092 -4.170 1.00 0.00 H new ATOM 140 N CYS A 10 -3.977 2.331 -4.339 1.00 0.00 N ATOM 141 CA CYS A 10 -2.686 2.270 -3.667 1.00 0.00 C ATOM 142 C CYS A 10 -1.603 1.750 -4.608 1.00 0.00 C ATOM 143 O CYS A 10 -0.431 2.102 -4.475 1.00 0.00 O ATOM 144 CB CYS A 10 -2.782 1.377 -2.428 1.00 0.00 C ATOM 145 SG CYS A 10 -4.331 1.575 -1.483 1.00 0.00 S ATOM 0 H CYS A 10 -4.674 1.687 -3.966 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.412 3.279 -3.360 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.688 0.336 -2.736 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.939 1.593 -1.772 1.00 0.00 H new ATOM 150 N ARG A 11 -2.002 0.915 -5.563 1.00 0.00 N ATOM 151 CA ARG A 11 -1.062 0.355 -6.526 1.00 0.00 C ATOM 152 C ARG A 11 -0.570 1.433 -7.486 1.00 0.00 C ATOM 153 O ARG A 11 -1.113 1.603 -8.577 1.00 0.00 O ATOM 154 CB ARG A 11 -1.719 -0.782 -7.311 1.00 0.00 C ATOM 155 CG ARG A 11 -0.723 -1.702 -7.997 1.00 0.00 C ATOM 156 CD ARG A 11 -0.309 -2.850 -7.090 1.00 0.00 C ATOM 157 NE ARG A 11 0.698 -3.705 -7.713 1.00 0.00 N ATOM 158 CZ ARG A 11 1.221 -4.781 -7.130 1.00 0.00 C ATOM 159 NH1 ARG A 11 0.835 -5.138 -5.911 1.00 0.00 N ATOM 160 NH2 ARG A 11 2.132 -5.504 -7.768 1.00 0.00 N ATOM 0 H ARG A 11 -2.968 0.612 -5.690 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.207 -0.041 -5.978 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.337 -1.370 -6.633 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.385 -0.357 -8.062 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.163 -2.100 -8.911 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.159 -1.132 -8.290 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.084 -2.450 -6.155 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.186 -3.447 -6.838 1.00 0.00 H new ATOM 0 HE ARG A 11 1.019 -3.463 -8.650 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.134 -4.587 -5.416 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.239 -5.964 -5.469 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.432 -5.235 -8.705 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.533 -6.329 -7.321 1.00 0.00 H new ATOM 174 N THR A 12 0.460 2.163 -7.069 1.00 0.00 N ATOM 175 CA THR A 12 1.024 3.230 -7.888 1.00 0.00 C ATOM 176 C THR A 12 2.526 3.031 -8.085 1.00 0.00 C ATOM 177 O THR A 12 2.962 2.516 -9.115 1.00 0.00 O ATOM 178 CB THR A 12 0.751 4.589 -7.239 1.00 0.00 C ATOM 179 OG1 THR A 12 -0.642 4.817 -7.121 1.00 0.00 O ATOM 180 CG2 THR A 12 1.343 5.752 -8.007 1.00 0.00 C ATOM 0 H THR A 12 0.921 2.035 -6.168 1.00 0.00 H new ATOM 0 HA THR A 12 0.546 3.200 -8.867 1.00 0.00 H new ATOM 0 HB THR A 12 1.229 4.542 -6.260 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.796 5.690 -6.702 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.112 6.684 -7.491 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.424 5.632 -8.072 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.920 5.778 -9.011 1.00 0.00 H new ATOM 188 N MET A 13 3.311 3.440 -7.093 1.00 0.00 N ATOM 189 CA MET A 13 4.761 3.304 -7.158 1.00 0.00 C ATOM 190 C MET A 13 5.286 2.477 -5.987 1.00 0.00 C ATOM 191 O MET A 13 6.488 2.450 -5.731 1.00 0.00 O ATOM 192 CB MET A 13 5.423 4.683 -7.160 1.00 0.00 C ATOM 193 CG MET A 13 5.013 5.553 -8.337 1.00 0.00 C ATOM 194 SD MET A 13 5.943 5.178 -9.835 1.00 0.00 S ATOM 195 CE MET A 13 5.398 6.502 -10.912 1.00 0.00 C ATOM 0 H MET A 13 2.966 3.869 -6.234 1.00 0.00 H new ATOM 0 HA MET A 13 5.010 2.786 -8.084 1.00 0.00 H new ATOM 0 HB2 MET A 13 5.172 5.199 -6.233 1.00 0.00 H new ATOM 0 HB3 MET A 13 6.506 4.557 -7.172 1.00 0.00 H new ATOM 0 HG2 MET A 13 3.949 5.417 -8.531 1.00 0.00 H new ATOM 0 HG3 MET A 13 5.158 6.601 -8.077 1.00 0.00 H new ATOM 0 HE1 MET A 13 5.887 6.407 -11.881 1.00 0.00 H new ATOM 0 HE2 MET A 13 4.318 6.443 -11.043 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.657 7.463 -10.467 1.00 0.00 H new ATOM 205 N LYS A 14 4.373 1.804 -5.281 1.00 0.00 N ATOM 206 CA LYS A 14 4.728 0.969 -4.134 1.00 0.00 C ATOM 207 C LYS A 14 4.918 1.814 -2.872 1.00 0.00 C ATOM 208 O LYS A 14 5.551 1.377 -1.911 1.00 0.00 O ATOM 209 CB LYS A 14 5.986 0.133 -4.435 1.00 0.00 C ATOM 210 CG LYS A 14 7.274 0.681 -3.834 1.00 0.00 C ATOM 211 CD LYS A 14 8.491 0.262 -4.644 1.00 0.00 C ATOM 212 CE LYS A 14 9.771 0.392 -3.834 1.00 0.00 C ATOM 213 NZ LYS A 14 10.873 -0.433 -4.401 1.00 0.00 N ATOM 0 H LYS A 14 3.374 1.823 -5.488 1.00 0.00 H new ATOM 0 HA LYS A 14 3.902 0.282 -3.950 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.830 -0.880 -4.063 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.107 0.061 -5.516 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.222 1.769 -3.790 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.378 0.325 -2.809 1.00 0.00 H new ATOM 0 HD2 LYS A 14 8.372 -0.770 -4.975 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.562 0.878 -5.541 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.078 1.438 -3.805 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.582 0.087 -2.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.728 -0.317 -3.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.591 -1.434 -4.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.071 -0.125 -5.374 1.00 0.00 H new ATOM 227 N ASN A 15 4.357 3.021 -2.878 1.00 0.00 N ATOM 228 CA ASN A 15 4.458 3.915 -1.737 1.00 0.00 C ATOM 229 C ASN A 15 3.696 3.353 -0.541 1.00 0.00 C ATOM 230 O ASN A 15 2.605 3.818 -0.211 1.00 0.00 O ATOM 231 CB ASN A 15 3.913 5.295 -2.106 1.00 0.00 C ATOM 232 CG ASN A 15 2.574 5.224 -2.813 1.00 0.00 C ATOM 233 OD1 ASN A 15 1.563 4.852 -2.217 1.00 0.00 O ATOM 234 ND2 ASN A 15 2.560 5.581 -4.092 1.00 0.00 N ATOM 0 H ASN A 15 3.828 3.399 -3.664 1.00 0.00 H new ATOM 0 HA ASN A 15 5.509 4.007 -1.462 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.811 5.895 -1.202 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.631 5.806 -2.747 1.00 0.00 H new ATOM 0 HD21 ASN A 15 1.688 5.553 -4.620 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.422 5.883 -4.547 1.00 0.00 H new ATOM 241 N VAL A 16 4.278 2.345 0.101 1.00 0.00 N ATOM 242 CA VAL A 16 3.659 1.708 1.259 1.00 0.00 C ATOM 243 C VAL A 16 3.227 2.737 2.300 1.00 0.00 C ATOM 244 O VAL A 16 2.202 2.570 2.961 1.00 0.00 O ATOM 245 CB VAL A 16 4.613 0.698 1.920 1.00 0.00 C ATOM 246 CG1 VAL A 16 3.888 -0.099 2.994 1.00 0.00 C ATOM 247 CG2 VAL A 16 5.220 -0.227 0.876 1.00 0.00 C ATOM 0 H VAL A 16 5.181 1.950 -0.162 1.00 0.00 H new ATOM 0 HA VAL A 16 2.778 1.182 0.891 1.00 0.00 H new ATOM 0 HB VAL A 16 5.423 1.250 2.396 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.579 -0.808 3.450 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.509 0.580 3.758 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.056 -0.641 2.545 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.892 -0.934 1.363 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.425 -0.773 0.367 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.779 0.362 0.149 1.00 0.00 H new ATOM 257 N LEU A 17 4.014 3.798 2.443 1.00 0.00 N ATOM 258 CA LEU A 17 3.707 4.847 3.406 1.00 0.00 C ATOM 259 C LEU A 17 2.360 5.486 3.098 1.00 0.00 C ATOM 260 O LEU A 17 1.615 5.864 4.002 1.00 0.00 O ATOM 261 CB LEU A 17 4.806 5.910 3.401 1.00 0.00 C ATOM 262 CG LEU A 17 6.228 5.372 3.565 1.00 0.00 C ATOM 263 CD1 LEU A 17 7.217 6.234 2.796 1.00 0.00 C ATOM 264 CD2 LEU A 17 6.606 5.308 5.037 1.00 0.00 C ATOM 0 H LEU A 17 4.867 3.953 1.905 1.00 0.00 H new ATOM 0 HA LEU A 17 3.656 4.396 4.397 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.750 6.465 2.464 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.608 6.620 4.204 1.00 0.00 H new ATOM 0 HG LEU A 17 6.264 4.362 3.156 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.223 5.836 2.925 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.957 6.229 1.737 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.180 7.256 3.174 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.621 4.923 5.136 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.553 6.307 5.470 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.915 4.648 5.562 1.00 0.00 H new ATOM 276 N ASN A 18 2.056 5.594 1.815 1.00 0.00 N ATOM 277 CA ASN A 18 0.798 6.178 1.369 1.00 0.00 C ATOM 278 C ASN A 18 -0.355 5.202 1.574 1.00 0.00 C ATOM 279 O ASN A 18 -1.491 5.607 1.822 1.00 0.00 O ATOM 280 CB ASN A 18 0.890 6.578 -0.105 1.00 0.00 C ATOM 281 CG ASN A 18 0.676 8.064 -0.317 1.00 0.00 C ATOM 282 OD1 ASN A 18 -0.029 8.477 -1.237 1.00 0.00 O ATOM 283 ND2 ASN A 18 1.288 8.877 0.537 1.00 0.00 N ATOM 0 H ASN A 18 2.666 5.283 1.059 1.00 0.00 H new ATOM 0 HA ASN A 18 0.607 7.069 1.967 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.868 6.296 -0.495 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.147 6.022 -0.676 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.182 9.887 0.444 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.863 8.491 1.286 1.00 0.00 H new ATOM 290 N HIS A 19 -0.053 3.914 1.461 1.00 0.00 N ATOM 291 CA HIS A 19 -1.061 2.875 1.625 1.00 0.00 C ATOM 292 C HIS A 19 -1.361 2.631 3.104 1.00 0.00 C ATOM 293 O HIS A 19 -2.500 2.772 3.546 1.00 0.00 O ATOM 294 CB HIS A 19 -0.599 1.580 0.940 1.00 0.00 C ATOM 295 CG HIS A 19 -1.215 0.331 1.500 1.00 0.00 C ATOM 296 ND1 HIS A 19 -2.494 -0.054 1.177 1.00 0.00 N ATOM 297 CD2 HIS A 19 -0.691 -0.571 2.366 1.00 0.00 C ATOM 298 CE1 HIS A 19 -2.718 -1.165 1.847 1.00 0.00 C ATOM 299 NE2 HIS A 19 -1.655 -1.522 2.580 1.00 0.00 N ATOM 0 H HIS A 19 0.883 3.564 1.256 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.984 3.210 1.151 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.833 1.642 -0.123 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.485 1.505 1.024 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.296 -0.545 2.803 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.644 -1.720 1.810 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.578 -2.343 3.181 1.00 0.00 H new ATOM 307 N MET A 20 -0.337 2.262 3.864 1.00 0.00 N ATOM 308 CA MET A 20 -0.504 1.997 5.290 1.00 0.00 C ATOM 309 C MET A 20 -1.129 3.190 6.010 1.00 0.00 C ATOM 310 O MET A 20 -1.711 3.041 7.084 1.00 0.00 O ATOM 311 CB MET A 20 0.843 1.651 5.926 1.00 0.00 C ATOM 312 CG MET A 20 0.720 0.874 7.227 1.00 0.00 C ATOM 313 SD MET A 20 2.014 1.294 8.411 1.00 0.00 S ATOM 314 CE MET A 20 1.950 -0.126 9.500 1.00 0.00 C ATOM 0 H MET A 20 0.615 2.139 3.519 1.00 0.00 H new ATOM 0 HA MET A 20 -1.180 1.148 5.393 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.430 1.067 5.218 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.394 2.572 6.114 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.254 1.072 7.674 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.761 -0.194 7.013 1.00 0.00 H new ATOM 0 HE1 MET A 20 2.905 -0.234 10.014 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.157 0.014 10.234 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.749 -1.024 8.916 1.00 0.00 H new ATOM 324 N THR A 21 -1.000 4.373 5.418 1.00 0.00 N ATOM 325 CA THR A 21 -1.549 5.586 6.010 1.00 0.00 C ATOM 326 C THR A 21 -3.079 5.589 5.954 1.00 0.00 C ATOM 327 O THR A 21 -3.729 6.336 6.686 1.00 0.00 O ATOM 328 CB THR A 21 -0.971 6.822 5.300 1.00 0.00 C ATOM 329 OG1 THR A 21 0.004 7.450 6.113 1.00 0.00 O ATOM 330 CG2 THR A 21 -2.003 7.874 4.940 1.00 0.00 C ATOM 0 H THR A 21 -0.520 4.517 4.529 1.00 0.00 H new ATOM 0 HA THR A 21 -1.262 5.617 7.061 1.00 0.00 H new ATOM 0 HB THR A 21 -0.545 6.436 4.374 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.899 7.188 5.812 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.512 8.711 4.443 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.746 7.441 4.271 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.494 8.228 5.847 1.00 0.00 H new ATOM 338 N HIS A 22 -3.650 4.764 5.079 1.00 0.00 N ATOM 339 CA HIS A 22 -5.105 4.699 4.939 1.00 0.00 C ATOM 340 C HIS A 22 -5.620 3.264 4.918 1.00 0.00 C ATOM 341 O HIS A 22 -6.830 3.036 4.935 1.00 0.00 O ATOM 342 CB HIS A 22 -5.548 5.412 3.659 1.00 0.00 C ATOM 343 CG HIS A 22 -4.994 4.815 2.395 1.00 0.00 C ATOM 344 ND1 HIS A 22 -4.776 5.560 1.256 1.00 0.00 N ATOM 345 CD2 HIS A 22 -4.609 3.546 2.085 1.00 0.00 C ATOM 346 CE1 HIS A 22 -4.286 4.782 0.309 1.00 0.00 C ATOM 347 NE2 HIS A 22 -4.172 3.558 0.787 1.00 0.00 N ATOM 0 H HIS A 22 -3.135 4.137 4.462 1.00 0.00 H new ATOM 0 HA HIS A 22 -5.529 5.197 5.811 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.637 5.397 3.607 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -5.246 6.458 3.716 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.642 2.689 2.741 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.022 5.095 -0.690 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -3.816 2.752 0.274 1.00 0.00 H new ATOM 356 N CYS A 23 -4.713 2.300 4.848 1.00 0.00 N ATOM 357 CA CYS A 23 -5.093 0.910 4.786 1.00 0.00 C ATOM 358 C CYS A 23 -4.596 0.146 6.010 1.00 0.00 C ATOM 359 O CYS A 23 -4.075 0.739 6.955 1.00 0.00 O ATOM 360 CB CYS A 23 -4.509 0.319 3.515 1.00 0.00 C ATOM 361 SG CYS A 23 -5.653 0.309 2.092 1.00 0.00 S ATOM 0 H CYS A 23 -3.706 2.464 4.833 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.180 0.828 4.777 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.616 0.882 3.244 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.191 -0.704 3.717 1.00 0.00 H new ATOM 366 N GLN A 24 -4.760 -1.172 5.985 1.00 0.00 N ATOM 367 CA GLN A 24 -4.328 -2.018 7.092 1.00 0.00 C ATOM 368 C GLN A 24 -3.546 -3.224 6.583 1.00 0.00 C ATOM 369 O GLN A 24 -3.352 -3.384 5.378 1.00 0.00 O ATOM 370 CB GLN A 24 -5.536 -2.485 7.906 1.00 0.00 C ATOM 371 CG GLN A 24 -5.949 -1.511 8.997 1.00 0.00 C ATOM 372 CD GLN A 24 -7.014 -2.079 9.913 1.00 0.00 C ATOM 373 OE1 GLN A 24 -6.744 -2.965 10.725 1.00 0.00 O ATOM 374 NE2 GLN A 24 -8.235 -1.572 9.788 1.00 0.00 N ATOM 0 H GLN A 24 -5.189 -1.678 5.210 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.673 -1.428 7.733 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.379 -2.641 7.233 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.307 -3.449 8.359 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.074 -1.240 9.588 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.320 -0.594 8.539 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.415 -0.839 9.102 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.993 -1.916 10.378 1.00 0.00 H new ATOM 383 N ALA A 25 -3.098 -4.067 7.513 1.00 0.00 N ATOM 384 CA ALA A 25 -2.332 -5.268 7.177 1.00 0.00 C ATOM 385 C ALA A 25 -0.852 -4.945 7.007 1.00 0.00 C ATOM 386 O ALA A 25 -0.492 -3.868 6.531 1.00 0.00 O ATOM 387 CB ALA A 25 -2.879 -5.936 5.921 1.00 0.00 C ATOM 0 H ALA A 25 -3.254 -3.939 8.513 1.00 0.00 H new ATOM 0 HA ALA A 25 -2.436 -5.967 8.007 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.290 -6.825 5.696 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.919 -6.221 6.084 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.820 -5.240 5.084 1.00 0.00 H new ATOM 393 N GLY A 26 0.003 -5.884 7.400 1.00 0.00 N ATOM 394 CA GLY A 26 1.435 -5.680 7.282 1.00 0.00 C ATOM 395 C GLY A 26 2.033 -5.041 8.520 1.00 0.00 C ATOM 396 O GLY A 26 2.925 -4.199 8.423 1.00 0.00 O ATOM 0 H GLY A 26 -0.270 -6.782 7.798 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.922 -6.638 7.100 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.639 -5.049 6.417 1.00 0.00 H new ATOM 400 N LYS A 27 1.540 -5.442 9.687 1.00 0.00 N ATOM 401 CA LYS A 27 2.031 -4.902 10.950 1.00 0.00 C ATOM 402 C LYS A 27 1.813 -3.394 11.019 1.00 0.00 C ATOM 403 O LYS A 27 0.812 -2.970 11.633 1.00 0.00 O ATOM 404 CB LYS A 27 3.517 -5.223 11.122 1.00 0.00 C ATOM 405 CG LYS A 27 3.777 -6.552 11.812 1.00 0.00 C ATOM 406 CD LYS A 27 3.687 -7.714 10.836 1.00 0.00 C ATOM 407 CE LYS A 27 4.185 -9.006 11.462 1.00 0.00 C ATOM 408 NZ LYS A 27 5.624 -8.924 11.837 1.00 0.00 N ATOM 409 OXT LYS A 27 2.646 -2.651 10.460 1.00 1.00 O ATOM 0 H LYS A 27 0.801 -6.139 9.785 1.00 0.00 H new ATOM 0 HA LYS A 27 1.469 -5.369 11.759 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.994 -5.233 10.142 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.988 -4.426 11.698 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.765 -6.537 12.271 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.054 -6.694 12.615 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.654 -7.840 10.512 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.275 -7.489 9.946 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.592 -9.232 12.348 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.039 -9.828 10.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.016 -9.884 11.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.144 -8.399 11.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.718 -8.432 12.748 1.00 0.00 H new TER 423 LYS A 27 HETATM 424 ZN ZN A 28 -4.263 0.088 0.267 1.00 1.00 ZN