USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 184 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 Set 1.1: A 5 CYS SG : rot 69:sc= 1.52 USER MOD Set 1.2: A 10 CYS SG : rot -130:sc= -0.367 USER MOD Set 1.3: A 19 HIS : no HE2:sc= -9.25! C(o=-17!,f=-14!) USER MOD Set 1.4: A 22 HIS : no HD1:sc= -8.63! C(o=-17!,f=-19!) USER MOD Set 1.5: A 23 CYS SG : rot 117:sc= -0.0278 USER MOD Single : A 1 ALA N :NH3+ -123:sc= -0.222 (180deg=-0.325) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -2.04 X(o=-2,f=-2.3!) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.941 4.457 5.337 1.00 0.00 N ATOM 2 CA ALA A 1 -1.357 3.075 5.691 1.00 0.00 C ATOM 3 C ALA A 1 -1.908 2.341 4.473 1.00 0.00 C ATOM 4 O ALA A 1 -1.780 2.811 3.342 1.00 0.00 O ATOM 5 CB ALA A 1 -2.395 3.105 6.802 1.00 0.00 C ATOM 0 H1 ALA A 1 0.061 4.592 5.583 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.070 4.608 4.316 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.522 5.140 5.864 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.478 2.536 6.044 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.691 2.086 7.051 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.971 3.586 7.684 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.269 3.665 6.469 1.00 0.00 H new ATOM 13 N VAL A 2 -2.522 1.186 4.710 1.00 0.00 N ATOM 14 CA VAL A 2 -3.092 0.389 3.631 1.00 0.00 C ATOM 15 C VAL A 2 -4.604 0.579 3.546 1.00 0.00 C ATOM 16 O VAL A 2 -5.205 0.377 2.490 1.00 0.00 O ATOM 17 CB VAL A 2 -2.777 -1.110 3.809 1.00 0.00 C ATOM 18 CG1 VAL A 2 -3.393 -1.642 5.094 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.262 -1.907 2.607 1.00 0.00 C ATOM 0 H VAL A 2 -2.637 0.782 5.639 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.634 0.737 2.705 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.695 -1.225 3.880 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -3.158 -2.701 5.199 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.988 -1.095 5.945 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.475 -1.512 5.060 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.030 -2.962 2.752 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.340 -1.784 2.500 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.764 -1.547 1.707 1.00 0.00 H new ATOM 29 N TYR A 3 -5.214 0.972 4.661 1.00 0.00 N ATOM 30 CA TYR A 3 -6.656 1.191 4.707 1.00 0.00 C ATOM 31 C TYR A 3 -7.084 2.209 3.653 1.00 0.00 C ATOM 32 O TYR A 3 -8.195 2.144 3.127 1.00 0.00 O ATOM 33 CB TYR A 3 -7.076 1.669 6.099 1.00 0.00 C ATOM 34 CG TYR A 3 -8.273 0.933 6.657 1.00 0.00 C ATOM 35 CD1 TYR A 3 -8.112 -0.225 7.409 1.00 0.00 C ATOM 36 CD2 TYR A 3 -9.564 1.393 6.431 1.00 0.00 C ATOM 37 CE1 TYR A 3 -9.204 -0.901 7.920 1.00 0.00 C ATOM 38 CE2 TYR A 3 -10.661 0.723 6.939 1.00 0.00 C ATOM 39 CZ TYR A 3 -10.475 -0.423 7.682 1.00 0.00 C ATOM 40 OH TYR A 3 -11.564 -1.093 8.190 1.00 0.00 O ATOM 0 H TYR A 3 -4.733 1.145 5.543 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.151 0.244 4.493 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -6.236 1.550 6.783 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.303 2.734 6.055 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.118 -0.603 7.597 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.713 2.290 5.848 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -9.062 -1.799 8.503 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -11.658 1.095 6.755 1.00 0.00 H new ATOM 0 HH TYR A 3 -12.385 -0.625 7.933 1.00 0.00 H new ATOM 50 N TYR A 4 -6.192 3.146 3.348 1.00 0.00 N ATOM 51 CA TYR A 4 -6.473 4.177 2.354 1.00 0.00 C ATOM 52 C TYR A 4 -5.817 3.838 1.019 1.00 0.00 C ATOM 53 O TYR A 4 -5.504 4.727 0.228 1.00 0.00 O ATOM 54 CB TYR A 4 -5.981 5.538 2.848 1.00 0.00 C ATOM 55 CG TYR A 4 -6.962 6.245 3.756 1.00 0.00 C ATOM 56 CD1 TYR A 4 -8.126 6.808 3.250 1.00 0.00 C ATOM 57 CD2 TYR A 4 -6.724 6.348 5.121 1.00 0.00 C ATOM 58 CE1 TYR A 4 -9.025 7.455 4.076 1.00 0.00 C ATOM 59 CE2 TYR A 4 -7.617 6.993 5.955 1.00 0.00 C ATOM 60 CZ TYR A 4 -8.766 7.545 5.429 1.00 0.00 C ATOM 61 OH TYR A 4 -9.658 8.187 6.255 1.00 0.00 O ATOM 0 H TYR A 4 -5.268 3.213 3.775 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.552 4.221 2.207 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -5.039 5.403 3.380 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -5.773 6.174 1.987 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -8.332 6.739 2.192 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -5.826 5.917 5.537 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -9.925 7.888 3.665 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -7.416 7.065 7.014 1.00 0.00 H new ATOM 0 HH TYR A 4 -9.327 8.161 7.177 1.00 0.00 H new ATOM 71 N CYS A 5 -5.611 2.547 0.776 1.00 0.00 N ATOM 72 CA CYS A 5 -4.992 2.091 -0.464 1.00 0.00 C ATOM 73 C CYS A 5 -6.051 1.843 -1.535 1.00 0.00 C ATOM 74 O CYS A 5 -6.876 0.937 -1.410 1.00 0.00 O ATOM 75 CB CYS A 5 -4.184 0.813 -0.209 1.00 0.00 C ATOM 76 SG CYS A 5 -3.557 0.003 -1.719 1.00 0.00 S ATOM 0 H CYS A 5 -5.864 1.798 1.421 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.319 2.870 -0.822 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.339 1.054 0.436 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.809 0.105 0.335 1.00 0.00 H new ATOM 0 HG CYS A 5 -2.636 0.745 -2.259 1.00 0.00 H new ATOM 81 N ILE A 6 -6.020 2.653 -2.590 1.00 0.00 N ATOM 82 CA ILE A 6 -6.974 2.523 -3.685 1.00 0.00 C ATOM 83 C ILE A 6 -6.385 1.708 -4.833 1.00 0.00 C ATOM 84 O ILE A 6 -6.657 1.976 -6.003 1.00 0.00 O ATOM 85 CB ILE A 6 -7.412 3.902 -4.217 1.00 0.00 C ATOM 86 CG1 ILE A 6 -6.203 4.683 -4.740 1.00 0.00 C ATOM 87 CG2 ILE A 6 -8.129 4.686 -3.128 1.00 0.00 C ATOM 88 CD1 ILE A 6 -6.173 4.813 -6.247 1.00 0.00 C ATOM 0 H ILE A 6 -5.343 3.407 -2.709 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.846 2.005 -3.286 1.00 0.00 H new ATOM 0 HB ILE A 6 -8.105 3.752 -5.045 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.205 5.679 -4.298 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.290 4.189 -4.408 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.432 5.657 -3.519 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.011 4.134 -2.803 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.458 4.829 -2.281 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.290 5.377 -6.546 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.139 3.821 -6.697 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.068 5.334 -6.585 1.00 0.00 H new ATOM 100 N LEU A 7 -5.575 0.714 -4.487 1.00 0.00 N ATOM 101 CA LEU A 7 -4.942 -0.142 -5.483 1.00 0.00 C ATOM 102 C LEU A 7 -4.958 -1.601 -5.032 1.00 0.00 C ATOM 103 O LEU A 7 -4.045 -2.054 -4.341 1.00 0.00 O ATOM 104 CB LEU A 7 -3.501 0.310 -5.728 1.00 0.00 C ATOM 105 CG LEU A 7 -2.918 -0.082 -7.087 1.00 0.00 C ATOM 106 CD1 LEU A 7 -1.824 0.892 -7.498 1.00 0.00 C ATOM 107 CD2 LEU A 7 -2.379 -1.505 -7.046 1.00 0.00 C ATOM 0 H LEU A 7 -5.341 0.481 -3.522 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.506 -0.059 -6.412 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.456 1.395 -5.630 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.868 -0.107 -4.945 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.715 -0.038 -7.830 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.420 0.598 -8.467 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.239 1.897 -7.568 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.027 0.879 -6.754 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.968 -1.767 -8.021 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.596 -1.576 -6.291 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.187 -2.193 -6.796 1.00 0.00 H new ATOM 119 N PRO A 8 -6.000 -2.360 -5.415 1.00 0.00 N ATOM 120 CA PRO A 8 -6.126 -3.773 -5.042 1.00 0.00 C ATOM 121 C PRO A 8 -5.199 -4.675 -5.852 1.00 0.00 C ATOM 122 O PRO A 8 -5.645 -5.636 -6.480 1.00 0.00 O ATOM 123 CB PRO A 8 -7.589 -4.084 -5.360 1.00 0.00 C ATOM 124 CG PRO A 8 -7.936 -3.157 -6.472 1.00 0.00 C ATOM 125 CD PRO A 8 -7.137 -1.901 -6.237 1.00 0.00 C ATOM 0 HA PRO A 8 -5.850 -3.950 -4.002 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.718 -5.125 -5.657 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.227 -3.919 -4.492 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.691 -3.599 -7.438 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.005 -2.943 -6.481 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.801 -1.459 -7.175 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.725 -1.143 -5.720 1.00 0.00 H new ATOM 133 N LYS A 9 -3.907 -4.359 -5.834 1.00 0.00 N ATOM 134 CA LYS A 9 -2.911 -5.138 -6.564 1.00 0.00 C ATOM 135 C LYS A 9 -1.539 -4.472 -6.484 1.00 0.00 C ATOM 136 O LYS A 9 -0.791 -4.452 -7.461 1.00 0.00 O ATOM 137 CB LYS A 9 -3.326 -5.305 -8.030 1.00 0.00 C ATOM 138 CG LYS A 9 -3.293 -6.746 -8.512 1.00 0.00 C ATOM 139 CD LYS A 9 -3.554 -6.840 -10.007 1.00 0.00 C ATOM 140 CE LYS A 9 -3.743 -8.282 -10.450 1.00 0.00 C ATOM 141 NZ LYS A 9 -3.214 -8.514 -11.822 1.00 0.00 N ATOM 0 H LYS A 9 -3.524 -3.566 -5.320 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.849 -6.123 -6.102 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.333 -4.910 -8.161 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.665 -4.706 -8.656 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.322 -7.185 -8.283 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.041 -7.328 -7.974 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.443 -6.261 -10.259 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.720 -6.397 -10.552 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.238 -8.947 -9.749 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.803 -8.535 -10.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.362 -9.509 -12.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.713 -7.898 -12.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.197 -8.297 -11.843 1.00 0.00 H new ATOM 155 N CYS A 10 -1.218 -3.925 -5.316 1.00 0.00 N ATOM 156 CA CYS A 10 0.062 -3.257 -5.113 1.00 0.00 C ATOM 157 C CYS A 10 0.988 -4.101 -4.242 1.00 0.00 C ATOM 158 O CYS A 10 2.187 -4.192 -4.499 1.00 0.00 O ATOM 159 CB CYS A 10 -0.153 -1.879 -4.476 1.00 0.00 C ATOM 160 SG CYS A 10 -0.667 -1.932 -2.727 1.00 0.00 S ATOM 0 H CYS A 10 -1.826 -3.931 -4.497 1.00 0.00 H new ATOM 0 HA CYS A 10 0.535 -3.128 -6.087 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.772 -1.308 -4.553 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.909 -1.341 -5.048 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.713 -1.179 -2.559 1.00 0.00 H new ATOM 165 N ALA A 11 0.421 -4.716 -3.209 1.00 0.00 N ATOM 166 CA ALA A 11 1.193 -5.552 -2.299 1.00 0.00 C ATOM 167 C ALA A 11 0.914 -7.032 -2.541 1.00 0.00 C ATOM 168 O ALA A 11 0.184 -7.393 -3.463 1.00 0.00 O ATOM 169 CB ALA A 11 0.885 -5.184 -0.855 1.00 0.00 C ATOM 0 H ALA A 11 -0.571 -4.651 -2.982 1.00 0.00 H new ATOM 0 HA ALA A 11 2.251 -5.373 -2.491 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.469 -5.816 -0.186 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.142 -4.139 -0.683 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.177 -5.333 -0.660 1.00 0.00 H new ATOM 175 N ALA A 12 1.499 -7.885 -1.705 1.00 0.00 N ATOM 176 CA ALA A 12 1.314 -9.325 -1.828 1.00 0.00 C ATOM 177 C ALA A 12 0.625 -9.900 -0.595 1.00 0.00 C ATOM 178 O ALA A 12 -0.211 -10.797 -0.700 1.00 0.00 O ATOM 179 CB ALA A 12 2.652 -10.011 -2.055 1.00 0.00 C ATOM 0 H ALA A 12 2.105 -7.602 -0.935 1.00 0.00 H new ATOM 0 HA ALA A 12 0.672 -9.510 -2.689 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.499 -11.086 -2.145 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.105 -9.631 -2.971 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.313 -9.808 -1.212 1.00 0.00 H new ATOM 185 N ALA A 13 0.982 -9.377 0.574 1.00 0.00 N ATOM 186 CA ALA A 13 0.397 -9.840 1.828 1.00 0.00 C ATOM 187 C ALA A 13 -0.285 -8.699 2.574 1.00 0.00 C ATOM 188 O ALA A 13 -0.363 -8.707 3.802 1.00 0.00 O ATOM 189 CB ALA A 13 1.466 -10.479 2.701 1.00 0.00 C ATOM 0 H ALA A 13 1.672 -8.634 0.679 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.362 -10.586 1.592 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.018 -10.821 3.634 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.904 -11.328 2.177 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.243 -9.747 2.919 1.00 0.00 H new ATOM 195 N ALA A 14 -0.780 -7.719 1.825 1.00 0.00 N ATOM 196 CA ALA A 14 -1.458 -6.571 2.416 1.00 0.00 C ATOM 197 C ALA A 14 -0.543 -5.836 3.394 1.00 0.00 C ATOM 198 O ALA A 14 -0.923 -5.567 4.533 1.00 0.00 O ATOM 199 CB ALA A 14 -2.734 -7.017 3.114 1.00 0.00 C ATOM 0 H ALA A 14 -0.724 -7.697 0.807 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.718 -5.879 1.615 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.231 -6.151 3.551 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.398 -7.490 2.391 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.488 -7.730 3.901 1.00 0.00 H new ATOM 205 N ASN A 15 0.663 -5.514 2.938 1.00 0.00 N ATOM 206 CA ASN A 15 1.630 -4.811 3.772 1.00 0.00 C ATOM 207 C ASN A 15 1.326 -3.321 3.813 1.00 0.00 C ATOM 208 O ASN A 15 0.880 -2.736 2.827 1.00 0.00 O ATOM 209 CB ASN A 15 3.048 -5.044 3.252 1.00 0.00 C ATOM 210 CG ASN A 15 3.174 -4.763 1.767 1.00 0.00 C ATOM 211 OD1 ASN A 15 2.794 -3.694 1.290 1.00 0.00 O ATOM 212 ND2 ASN A 15 3.711 -5.727 1.027 1.00 0.00 N ATOM 0 H ASN A 15 0.993 -5.728 1.997 1.00 0.00 H new ATOM 0 HA ASN A 15 1.556 -5.206 4.785 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.742 -4.406 3.800 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.339 -6.076 3.450 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.822 -5.596 0.022 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.012 -6.598 1.464 1.00 0.00 H new ATOM 219 N VAL A 16 1.560 -2.721 4.971 1.00 0.00 N ATOM 220 CA VAL A 16 1.304 -1.304 5.167 1.00 0.00 C ATOM 221 C VAL A 16 2.589 -0.486 5.068 1.00 0.00 C ATOM 222 O VAL A 16 2.622 0.568 4.434 1.00 0.00 O ATOM 223 CB VAL A 16 0.617 -1.067 6.530 1.00 0.00 C ATOM 224 CG1 VAL A 16 1.631 -0.827 7.644 1.00 0.00 C ATOM 225 CG2 VAL A 16 -0.374 0.084 6.440 1.00 0.00 C ATOM 0 H VAL A 16 1.929 -3.198 5.793 1.00 0.00 H new ATOM 0 HA VAL A 16 0.637 -0.971 4.372 1.00 0.00 H new ATOM 0 HB VAL A 16 0.070 -1.975 6.782 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.106 -0.665 8.585 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.282 -1.696 7.737 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.231 0.052 7.407 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.847 0.234 7.411 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.150 0.994 6.147 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -1.137 -0.150 5.697 1.00 0.00 H new ATOM 235 N ALA A 17 3.643 -0.982 5.703 1.00 0.00 N ATOM 236 CA ALA A 17 4.933 -0.301 5.695 1.00 0.00 C ATOM 237 C ALA A 17 5.614 -0.418 4.334 1.00 0.00 C ATOM 238 O ALA A 17 6.471 0.396 3.990 1.00 0.00 O ATOM 239 CB ALA A 17 5.832 -0.865 6.784 1.00 0.00 C ATOM 0 H ALA A 17 3.631 -1.855 6.231 1.00 0.00 H new ATOM 0 HA ALA A 17 4.756 0.756 5.892 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.792 -0.348 6.767 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.360 -0.722 7.756 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.990 -1.929 6.610 1.00 0.00 H new ATOM 245 N ALA A 18 5.230 -1.431 3.564 1.00 0.00 N ATOM 246 CA ALA A 18 5.812 -1.647 2.244 1.00 0.00 C ATOM 247 C ALA A 18 4.822 -1.314 1.128 1.00 0.00 C ATOM 248 O ALA A 18 5.072 -1.616 -0.039 1.00 0.00 O ATOM 249 CB ALA A 18 6.291 -3.084 2.111 1.00 0.00 C ATOM 0 H ALA A 18 4.520 -2.114 3.830 1.00 0.00 H new ATOM 0 HA ALA A 18 6.663 -0.973 2.142 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.723 -3.233 1.122 1.00 0.00 H new ATOM 0 HB2 ALA A 18 7.045 -3.288 2.871 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.448 -3.762 2.245 1.00 0.00 H new ATOM 255 N HIS A 19 3.701 -0.692 1.484 1.00 0.00 N ATOM 256 CA HIS A 19 2.691 -0.329 0.499 1.00 0.00 C ATOM 257 C HIS A 19 2.897 1.107 0.009 1.00 0.00 C ATOM 258 O HIS A 19 3.032 1.350 -1.186 1.00 0.00 O ATOM 259 CB HIS A 19 1.281 -0.510 1.090 1.00 0.00 C ATOM 260 CG HIS A 19 0.368 0.661 0.877 1.00 0.00 C ATOM 261 ND1 HIS A 19 -0.448 0.757 -0.228 1.00 0.00 N ATOM 262 CD2 HIS A 19 0.210 1.772 1.637 1.00 0.00 C ATOM 263 CE1 HIS A 19 -1.065 1.914 -0.121 1.00 0.00 C ATOM 264 NE2 HIS A 19 -0.703 2.566 0.994 1.00 0.00 N ATOM 0 H HIS A 19 3.471 -0.431 2.443 1.00 0.00 H new ATOM 0 HA HIS A 19 2.793 -0.992 -0.360 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.825 -1.396 0.648 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.369 -0.697 2.160 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -0.553 0.072 -0.976 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.708 1.990 2.570 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.775 2.292 -0.842 1.00 0.00 H new ATOM 272 N THR A 20 2.915 2.056 0.939 1.00 0.00 N ATOM 273 CA THR A 20 3.096 3.466 0.594 1.00 0.00 C ATOM 274 C THR A 20 4.235 3.664 -0.407 1.00 0.00 C ATOM 275 O THR A 20 4.239 4.629 -1.172 1.00 0.00 O ATOM 276 CB THR A 20 3.363 4.290 1.855 1.00 0.00 C ATOM 277 OG1 THR A 20 3.485 5.665 1.539 1.00 0.00 O ATOM 278 CG2 THR A 20 4.622 3.873 2.585 1.00 0.00 C ATOM 0 H THR A 20 2.807 1.877 1.937 1.00 0.00 H new ATOM 0 HA THR A 20 2.174 3.809 0.124 1.00 0.00 H new ATOM 0 HB THR A 20 2.507 4.109 2.506 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.654 6.175 2.358 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.753 4.496 3.469 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.539 2.829 2.886 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.482 3.993 1.926 1.00 0.00 H new ATOM 286 N THR A 21 5.199 2.748 -0.396 1.00 0.00 N ATOM 287 CA THR A 21 6.342 2.824 -1.301 1.00 0.00 C ATOM 288 C THR A 21 5.896 3.040 -2.747 1.00 0.00 C ATOM 289 O THR A 21 6.511 3.804 -3.491 1.00 0.00 O ATOM 290 CB THR A 21 7.177 1.546 -1.199 1.00 0.00 C ATOM 291 OG1 THR A 21 8.430 1.711 -1.838 1.00 0.00 O ATOM 292 CG2 THR A 21 6.506 0.334 -1.812 1.00 0.00 C ATOM 0 H THR A 21 5.212 1.943 0.231 1.00 0.00 H new ATOM 0 HA THR A 21 6.949 3.679 -1.004 1.00 0.00 H new ATOM 0 HB THR A 21 7.297 1.370 -0.130 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.949 0.883 -1.760 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.155 -0.535 -1.703 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.560 0.146 -1.304 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.320 0.518 -2.870 1.00 0.00 H new ATOM 300 N HIS A 22 4.826 2.355 -3.138 1.00 0.00 N ATOM 301 CA HIS A 22 4.300 2.466 -4.497 1.00 0.00 C ATOM 302 C HIS A 22 3.035 3.309 -4.532 1.00 0.00 C ATOM 303 O HIS A 22 2.761 4.001 -5.513 1.00 0.00 O ATOM 304 CB HIS A 22 4.000 1.080 -5.073 1.00 0.00 C ATOM 305 CG HIS A 22 3.383 0.133 -4.087 1.00 0.00 C ATOM 306 ND1 HIS A 22 3.944 -1.085 -3.773 1.00 0.00 N ATOM 307 CD2 HIS A 22 2.251 0.226 -3.338 1.00 0.00 C ATOM 308 CE1 HIS A 22 3.193 -1.697 -2.878 1.00 0.00 C ATOM 309 NE2 HIS A 22 2.161 -0.924 -2.594 1.00 0.00 N ATOM 0 H HIS A 22 4.306 1.718 -2.535 1.00 0.00 H new ATOM 0 HA HIS A 22 5.063 2.954 -5.103 1.00 0.00 H new ATOM 0 HB2 HIS A 22 3.330 1.189 -5.926 1.00 0.00 H new ATOM 0 HB3 HIS A 22 4.926 0.645 -5.449 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.554 1.051 -3.330 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.389 -2.668 -2.449 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.419 -1.145 -1.930 1.00 0.00 H new ATOM 318 N CYS A 23 2.261 3.227 -3.464 1.00 0.00 N ATOM 319 CA CYS A 23 1.015 3.955 -3.362 1.00 0.00 C ATOM 320 C CYS A 23 1.233 5.342 -2.766 1.00 0.00 C ATOM 321 O CYS A 23 2.350 5.700 -2.393 1.00 0.00 O ATOM 322 CB CYS A 23 0.054 3.152 -2.498 1.00 0.00 C ATOM 323 SG CYS A 23 -0.937 1.924 -3.413 1.00 0.00 S ATOM 0 H CYS A 23 2.480 2.656 -2.648 1.00 0.00 H new ATOM 0 HA CYS A 23 0.597 4.092 -4.359 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.624 2.637 -1.724 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.622 3.841 -1.991 1.00 0.00 H new ATOM 0 HG CYS A 23 -0.648 0.730 -2.988 1.00 0.00 H new ATOM 328 N PHE A 24 0.157 6.119 -2.678 1.00 0.00 N ATOM 329 CA PHE A 24 0.231 7.467 -2.126 1.00 0.00 C ATOM 330 C PHE A 24 -1.019 7.790 -1.314 1.00 0.00 C ATOM 331 O PHE A 24 -1.471 8.935 -1.281 1.00 0.00 O ATOM 332 CB PHE A 24 0.404 8.491 -3.249 1.00 0.00 C ATOM 333 CG PHE A 24 -0.736 8.509 -4.227 1.00 0.00 C ATOM 334 CD1 PHE A 24 -0.797 7.585 -5.257 1.00 0.00 C ATOM 335 CD2 PHE A 24 -1.748 9.450 -4.115 1.00 0.00 C ATOM 336 CE1 PHE A 24 -1.845 7.599 -6.159 1.00 0.00 C ATOM 337 CE2 PHE A 24 -2.798 9.469 -5.013 1.00 0.00 C ATOM 338 CZ PHE A 24 -2.847 8.542 -6.036 1.00 0.00 C ATOM 0 H PHE A 24 -0.775 5.838 -2.982 1.00 0.00 H new ATOM 0 HA PHE A 24 1.095 7.516 -1.464 1.00 0.00 H new ATOM 0 HB2 PHE A 24 0.512 9.483 -2.811 1.00 0.00 H new ATOM 0 HB3 PHE A 24 1.329 8.277 -3.785 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.017 6.845 -5.357 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -1.715 10.177 -3.317 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.880 6.874 -6.958 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.580 10.208 -4.915 1.00 0.00 H new ATOM 0 HZ PHE A 24 -3.667 8.554 -6.738 1.00 0.00 H new ATOM 348 N LYS A 25 -1.573 6.775 -0.660 1.00 0.00 N ATOM 349 CA LYS A 25 -2.771 6.951 0.152 1.00 0.00 C ATOM 350 C LYS A 25 -3.937 7.445 -0.697 1.00 0.00 C ATOM 351 O LYS A 25 -4.683 6.596 -1.228 1.00 0.00 O ATOM 352 CB LYS A 25 -2.500 7.937 1.290 1.00 0.00 C ATOM 353 CG LYS A 25 -1.507 7.421 2.320 1.00 0.00 C ATOM 354 CD LYS A 25 -1.605 8.195 3.624 1.00 0.00 C ATOM 355 CE LYS A 25 -0.564 7.729 4.628 1.00 0.00 C ATOM 356 NZ LYS A 25 0.640 8.608 4.630 1.00 0.00 N ATOM 357 OXT LYS A 25 -4.095 8.678 -0.824 1.00 1.00 O ATOM 0 H LYS A 25 -1.211 5.821 -0.676 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.038 5.983 0.575 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -2.123 8.869 0.870 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.441 8.170 1.789 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.693 6.364 2.508 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.495 7.501 1.923 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.472 9.259 3.428 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.602 8.071 4.048 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.003 7.713 5.625 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.267 6.707 4.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.326 8.256 5.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.075 8.604 3.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.361 9.579 4.878 1.00 0.00 H new