USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 206 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.0572 X(o=-0.057,f=-0.0096) USER MOD Single : A 6 LYS NZ :NH3+ 164:sc= -0.101 (180deg=-0.449) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 13 HIS : no HD1:sc= -0.0529 X(o=-0.053,f=-0.22) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 21 ASN : amide:sc= 0.638 K(o=0.64,f=-0.019) USER MOD Single : A 22 HIS : no HD1:sc=-0.00534 X(o=-0.0053,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.324 X(o=-0.32,f=-0.088) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.096 0.756 0.064 1.00 75.15 N ATOM 2 CA GLY A 1 2.624 0.710 -1.287 1.00 71.33 C ATOM 3 C GLY A 1 2.251 -0.568 -2.012 1.00 62.32 C ATOM 4 O GLY A 1 3.122 -1.292 -2.498 1.00 53.10 O ATOM 0 H1 GLY A 1 2.378 1.649 0.517 1.00 75.15 H new ATOM 0 H2 GLY A 1 1.058 0.696 0.033 1.00 75.15 H new ATOM 0 H3 GLY A 1 2.473 -0.044 0.611 1.00 75.15 H new ATOM 0 HA2 GLY A 1 2.250 1.566 -1.849 1.00 71.33 H new ATOM 0 HA3 GLY A 1 3.710 0.801 -1.253 1.00 71.33 H new ATOM 8 N LEU A 2 0.955 -0.849 -2.085 1.00 12.22 N ATOM 9 CA LEU A 2 0.468 -2.050 -2.755 1.00 2.05 C ATOM 10 C LEU A 2 0.444 -1.858 -4.268 1.00 24.15 C ATOM 11 O LEU A 2 -0.315 -1.042 -4.788 1.00 2.34 O ATOM 12 CB LEU A 2 -0.932 -2.406 -2.252 1.00 71.11 C ATOM 13 CG LEU A 2 -1.491 -3.751 -2.718 1.00 44.03 C ATOM 14 CD1 LEU A 2 -0.502 -4.869 -2.426 1.00 74.51 C ATOM 15 CD2 LEU A 2 -2.830 -4.032 -2.052 1.00 65.21 C ATOM 0 H LEU A 2 0.222 -0.261 -1.688 1.00 12.22 H new ATOM 0 HA LEU A 2 1.150 -2.868 -2.522 1.00 2.05 H new ATOM 0 HB2 LEU A 2 -0.917 -2.399 -1.162 1.00 71.11 H new ATOM 0 HB3 LEU A 2 -1.620 -1.621 -2.566 1.00 71.11 H new ATOM 0 HG LEU A 2 -1.648 -3.705 -3.796 1.00 44.03 H new ATOM 0 HD11 LEU A 2 -0.916 -5.819 -2.764 1.00 74.51 H new ATOM 0 HD12 LEU A 2 0.433 -4.674 -2.951 1.00 74.51 H new ATOM 0 HD13 LEU A 2 -0.313 -4.917 -1.354 1.00 74.51 H new ATOM 0 HD21 LEU A 2 -3.213 -4.993 -2.396 1.00 65.21 H new ATOM 0 HD22 LEU A 2 -2.700 -4.059 -0.970 1.00 65.21 H new ATOM 0 HD23 LEU A 2 -3.538 -3.245 -2.313 1.00 65.21 H new ATOM 27 N ASN A 3 1.280 -2.618 -4.968 1.00 51.24 N ATOM 28 CA ASN A 3 1.354 -2.533 -6.422 1.00 55.55 C ATOM 29 C ASN A 3 -0.032 -2.671 -7.046 1.00 62.44 C ATOM 30 O ASN A 3 -0.341 -2.024 -8.046 1.00 52.11 O ATOM 31 CB ASN A 3 2.283 -3.617 -6.971 1.00 43.43 C ATOM 32 CG ASN A 3 3.713 -3.448 -6.495 1.00 1.42 C ATOM 33 OD1 ASN A 3 4.294 -4.358 -5.903 1.00 14.30 O ATOM 34 ND2 ASN A 3 4.288 -2.278 -6.751 1.00 74.12 N ATOM 0 H ASN A 3 1.915 -3.299 -4.552 1.00 51.24 H new ATOM 0 HA ASN A 3 1.755 -1.554 -6.684 1.00 55.55 H new ATOM 0 HB2 ASN A 3 1.915 -4.596 -6.666 1.00 43.43 H new ATOM 0 HB3 ASN A 3 2.260 -3.594 -8.061 1.00 43.43 H new ATOM 0 HD21 ASN A 3 5.249 -2.106 -6.454 1.00 74.12 H new ATOM 0 HD22 ASN A 3 3.769 -1.552 -7.245 1.00 74.12 H new ATOM 41 N ALA A 4 -0.862 -3.520 -6.449 1.00 24.05 N ATOM 42 CA ALA A 4 -2.215 -3.742 -6.943 1.00 65.15 C ATOM 43 C ALA A 4 -3.060 -2.479 -6.816 1.00 21.42 C ATOM 44 O ALA A 4 -3.747 -2.082 -7.758 1.00 32.14 O ATOM 45 CB ALA A 4 -2.868 -4.895 -6.195 1.00 44.23 C ATOM 0 H ALA A 4 -0.621 -4.066 -5.622 1.00 24.05 H new ATOM 0 HA ALA A 4 -2.151 -4.000 -8.000 1.00 65.15 H new ATOM 0 HB1 ALA A 4 -3.878 -5.049 -6.575 1.00 44.23 H new ATOM 0 HB2 ALA A 4 -2.282 -5.802 -6.342 1.00 44.23 H new ATOM 0 HB3 ALA A 4 -2.912 -4.660 -5.131 1.00 44.23 H new ATOM 51 N LEU A 5 -3.006 -1.853 -5.646 1.00 3.33 N ATOM 52 CA LEU A 5 -3.767 -0.634 -5.394 1.00 75.24 C ATOM 53 C LEU A 5 -3.327 0.486 -6.331 1.00 53.12 C ATOM 54 O LEU A 5 -4.151 1.256 -6.827 1.00 21.51 O ATOM 55 CB LEU A 5 -3.598 -0.194 -3.939 1.00 64.13 C ATOM 56 CG LEU A 5 -4.372 -1.004 -2.898 1.00 41.55 C ATOM 57 CD1 LEU A 5 -3.903 -0.655 -1.494 1.00 60.04 C ATOM 58 CD2 LEU A 5 -5.868 -0.761 -3.039 1.00 4.22 C ATOM 0 H LEU A 5 -2.443 -2.169 -4.856 1.00 3.33 H new ATOM 0 HA LEU A 5 -4.819 -0.847 -5.582 1.00 75.24 H new ATOM 0 HB2 LEU A 5 -2.538 -0.237 -3.688 1.00 64.13 H new ATOM 0 HB3 LEU A 5 -3.903 0.849 -3.858 1.00 64.13 H new ATOM 0 HG LEU A 5 -4.178 -2.063 -3.071 1.00 41.55 H new ATOM 0 HD11 LEU A 5 -4.465 -1.241 -0.767 1.00 60.04 H new ATOM 0 HD12 LEU A 5 -2.841 -0.880 -1.399 1.00 60.04 H new ATOM 0 HD13 LEU A 5 -4.067 0.407 -1.309 1.00 60.04 H new ATOM 0 HD21 LEU A 5 -6.404 -1.345 -2.291 1.00 4.22 H new ATOM 0 HD22 LEU A 5 -6.080 0.298 -2.893 1.00 4.22 H new ATOM 0 HD23 LEU A 5 -6.193 -1.062 -4.035 1.00 4.22 H new ATOM 70 N LYS A 6 -2.023 0.571 -6.572 1.00 13.24 N ATOM 71 CA LYS A 6 -1.472 1.595 -7.452 1.00 33.31 C ATOM 72 C LYS A 6 -1.731 1.251 -8.915 1.00 72.32 C ATOM 73 O LYS A 6 -1.818 2.136 -9.766 1.00 41.41 O ATOM 74 CB LYS A 6 0.031 1.748 -7.211 1.00 63.23 C ATOM 75 CG LYS A 6 0.372 2.701 -6.079 1.00 22.54 C ATOM 76 CD LYS A 6 0.033 2.101 -4.724 1.00 72.23 C ATOM 77 CE LYS A 6 0.301 3.085 -3.596 1.00 24.31 C ATOM 78 NZ LYS A 6 -0.401 4.380 -3.810 1.00 74.14 N ATOM 0 H LYS A 6 -1.328 -0.058 -6.170 1.00 13.24 H new ATOM 0 HA LYS A 6 -1.968 2.539 -7.226 1.00 33.31 H new ATOM 0 HB2 LYS A 6 0.457 0.769 -6.991 1.00 63.23 H new ATOM 0 HB3 LYS A 6 0.503 2.102 -8.127 1.00 63.23 H new ATOM 0 HG2 LYS A 6 1.434 2.945 -6.115 1.00 22.54 H new ATOM 0 HG3 LYS A 6 -0.174 3.635 -6.211 1.00 22.54 H new ATOM 0 HD2 LYS A 6 -1.016 1.805 -4.708 1.00 72.23 H new ATOM 0 HD3 LYS A 6 0.622 1.197 -4.567 1.00 72.23 H new ATOM 0 HE2 LYS A 6 -0.021 2.649 -2.650 1.00 24.31 H new ATOM 0 HE3 LYS A 6 1.374 3.262 -3.516 1.00 24.31 H new ATOM 0 HZ1 LYS A 6 -0.422 4.915 -2.918 1.00 74.14 H new ATOM 0 HZ2 LYS A 6 0.102 4.932 -4.533 1.00 74.14 H new ATOM 0 HZ3 LYS A 6 -1.374 4.199 -4.128 1.00 74.14 H new ATOM 92 N LYS A 7 -1.855 -0.041 -9.202 1.00 15.24 N ATOM 93 CA LYS A 7 -2.108 -0.503 -10.561 1.00 44.44 C ATOM 94 C LYS A 7 -3.588 -0.386 -10.910 1.00 10.00 C ATOM 95 O LYS A 7 -3.953 -0.257 -12.079 1.00 24.12 O ATOM 96 CB LYS A 7 -1.647 -1.953 -10.723 1.00 35.21 C ATOM 97 CG LYS A 7 -0.192 -2.087 -11.136 1.00 71.23 C ATOM 98 CD LYS A 7 0.039 -3.338 -11.967 1.00 73.40 C ATOM 99 CE LYS A 7 1.491 -3.459 -12.402 1.00 3.33 C ATOM 100 NZ LYS A 7 1.864 -4.868 -12.707 1.00 1.22 N ATOM 0 H LYS A 7 -1.784 -0.787 -8.510 1.00 15.24 H new ATOM 0 HA LYS A 7 -1.542 0.130 -11.244 1.00 44.44 H new ATOM 0 HB2 LYS A 7 -1.799 -2.481 -9.781 1.00 35.21 H new ATOM 0 HB3 LYS A 7 -2.274 -2.443 -11.468 1.00 35.21 H new ATOM 0 HG2 LYS A 7 0.107 -1.209 -11.708 1.00 71.23 H new ATOM 0 HG3 LYS A 7 0.438 -2.118 -10.247 1.00 71.23 H new ATOM 0 HD2 LYS A 7 -0.243 -4.218 -11.388 1.00 73.40 H new ATOM 0 HD3 LYS A 7 -0.605 -3.316 -12.846 1.00 73.40 H new ATOM 0 HE2 LYS A 7 1.659 -2.840 -13.284 1.00 3.33 H new ATOM 0 HE3 LYS A 7 2.139 -3.074 -11.615 1.00 3.33 H new ATOM 0 HZ1 LYS A 7 2.861 -4.908 -13.000 1.00 1.22 H new ATOM 0 HZ2 LYS A 7 1.729 -5.454 -11.859 1.00 1.22 H new ATOM 0 HZ3 LYS A 7 1.263 -5.228 -13.476 1.00 1.22 H new ATOM 114 N VAL A 8 -4.437 -0.431 -9.888 1.00 52.43 N ATOM 115 CA VAL A 8 -5.878 -0.327 -10.087 1.00 20.33 C ATOM 116 C VAL A 8 -6.362 1.101 -9.863 1.00 75.12 C ATOM 117 O VAL A 8 -7.401 1.505 -10.387 1.00 63.12 O ATOM 118 CB VAL A 8 -6.644 -1.271 -9.141 1.00 61.40 C ATOM 119 CG1 VAL A 8 -6.205 -2.712 -9.354 1.00 71.21 C ATOM 120 CG2 VAL A 8 -6.442 -0.853 -7.693 1.00 12.35 C ATOM 0 H VAL A 8 -4.152 -0.539 -8.915 1.00 52.43 H new ATOM 0 HA VAL A 8 -6.077 -0.617 -11.119 1.00 20.33 H new ATOM 0 HB VAL A 8 -7.707 -1.202 -9.370 1.00 61.40 H new ATOM 0 HG11 VAL A 8 -6.757 -3.364 -8.677 1.00 71.21 H new ATOM 0 HG12 VAL A 8 -6.406 -3.005 -10.384 1.00 71.21 H new ATOM 0 HG13 VAL A 8 -5.137 -2.801 -9.153 1.00 71.21 H new ATOM 0 HG21 VAL A 8 -6.990 -1.531 -7.039 1.00 12.35 H new ATOM 0 HG22 VAL A 8 -5.381 -0.891 -7.448 1.00 12.35 H new ATOM 0 HG23 VAL A 8 -6.810 0.163 -7.553 1.00 12.35 H new ATOM 130 N PHE A 9 -5.603 1.862 -9.082 1.00 34.23 N ATOM 131 CA PHE A 9 -5.955 3.246 -8.788 1.00 12.12 C ATOM 132 C PHE A 9 -6.031 4.072 -10.069 1.00 34.32 C ATOM 133 O PHE A 9 -7.025 4.752 -10.322 1.00 51.11 O ATOM 134 CB PHE A 9 -4.933 3.862 -7.831 1.00 2.34 C ATOM 135 CG PHE A 9 -5.113 5.340 -7.631 1.00 33.01 C ATOM 136 CD1 PHE A 9 -4.499 6.247 -8.479 1.00 53.31 C ATOM 137 CD2 PHE A 9 -5.897 5.822 -6.594 1.00 63.34 C ATOM 138 CE1 PHE A 9 -4.664 7.608 -8.298 1.00 64.22 C ATOM 139 CE2 PHE A 9 -6.065 7.181 -6.409 1.00 20.11 C ATOM 140 CZ PHE A 9 -5.447 8.075 -7.261 1.00 43.01 C ATOM 0 H PHE A 9 -4.740 1.544 -8.641 1.00 34.23 H new ATOM 0 HA PHE A 9 -6.936 3.252 -8.314 1.00 12.12 H new ATOM 0 HB2 PHE A 9 -5.004 3.362 -6.865 1.00 2.34 H new ATOM 0 HB3 PHE A 9 -3.930 3.675 -8.214 1.00 2.34 H new ATOM 0 HD1 PHE A 9 -3.884 5.887 -9.291 1.00 53.31 H new ATOM 0 HD2 PHE A 9 -6.382 5.128 -5.924 1.00 63.34 H new ATOM 0 HE1 PHE A 9 -4.181 8.305 -8.967 1.00 64.22 H new ATOM 0 HE2 PHE A 9 -6.679 7.544 -5.598 1.00 20.11 H new ATOM 0 HZ PHE A 9 -5.576 9.137 -7.116 1.00 43.01 H new ATOM 150 N GLN A 10 -4.974 4.006 -10.872 1.00 33.12 N ATOM 151 CA GLN A 10 -4.921 4.748 -12.126 1.00 3.13 C ATOM 152 C GLN A 10 -6.159 4.475 -12.973 1.00 62.23 C ATOM 153 O GLN A 10 -6.929 5.378 -13.301 1.00 4.11 O ATOM 154 CB GLN A 10 -3.660 4.377 -12.909 1.00 10.53 C ATOM 155 CG GLN A 10 -2.541 5.398 -12.778 1.00 23.20 C ATOM 156 CD GLN A 10 -1.293 4.996 -13.539 1.00 61.04 C ATOM 157 OE1 GLN A 10 -1.222 3.905 -14.107 1.00 10.34 O ATOM 158 NE2 GLN A 10 -0.300 5.877 -13.556 1.00 42.32 N ATOM 0 H GLN A 10 -4.144 3.447 -10.677 1.00 33.12 H new ATOM 0 HA GLN A 10 -4.893 5.812 -11.889 1.00 3.13 H new ATOM 0 HB2 GLN A 10 -3.299 3.408 -12.563 1.00 10.53 H new ATOM 0 HB3 GLN A 10 -3.916 4.264 -13.962 1.00 10.53 H new ATOM 0 HG2 GLN A 10 -2.890 6.363 -13.144 1.00 23.20 H new ATOM 0 HG3 GLN A 10 -2.294 5.527 -11.724 1.00 23.20 H new ATOM 0 HE21 GLN A 10 -0.401 6.769 -13.072 1.00 42.32 H new ATOM 0 HE22 GLN A 10 0.564 5.662 -14.053 1.00 42.32 H new ATOM 167 N PRO A 11 -6.357 3.199 -13.338 1.00 41.44 N ATOM 168 CA PRO A 11 -7.500 2.778 -14.153 1.00 34.43 C ATOM 169 C PRO A 11 -8.819 2.867 -13.391 1.00 44.04 C ATOM 170 O PRO A 11 -8.832 2.944 -12.163 1.00 13.45 O ATOM 171 CB PRO A 11 -7.176 1.320 -14.491 1.00 54.44 C ATOM 172 CG PRO A 11 -6.282 0.866 -13.391 1.00 23.55 C ATOM 173 CD PRO A 11 -5.480 2.071 -12.984 1.00 21.22 C ATOM 0 HA PRO A 11 -7.633 3.414 -15.028 1.00 34.43 H new ATOM 0 HB2 PRO A 11 -8.081 0.715 -14.541 1.00 54.44 H new ATOM 0 HB3 PRO A 11 -6.684 1.238 -15.460 1.00 54.44 H new ATOM 0 HG2 PRO A 11 -6.861 0.481 -12.552 1.00 23.55 H new ATOM 0 HG3 PRO A 11 -5.631 0.059 -13.726 1.00 23.55 H new ATOM 0 HD2 PRO A 11 -5.250 2.060 -11.919 1.00 21.22 H new ATOM 0 HD3 PRO A 11 -4.529 2.119 -13.515 1.00 21.22 H new ATOM 181 N ILE A 12 -9.924 2.855 -14.128 1.00 51.54 N ATOM 182 CA ILE A 12 -11.247 2.934 -13.522 1.00 31.34 C ATOM 183 C ILE A 12 -11.743 1.553 -13.105 1.00 12.32 C ATOM 184 O ILE A 12 -12.886 1.396 -12.674 1.00 53.35 O ATOM 185 CB ILE A 12 -12.271 3.566 -14.483 1.00 2.12 C ATOM 186 CG1 ILE A 12 -11.653 4.767 -15.202 1.00 73.04 C ATOM 187 CG2 ILE A 12 -13.522 3.982 -13.725 1.00 14.35 C ATOM 188 CD1 ILE A 12 -11.255 4.475 -16.632 1.00 44.10 C ATOM 0 H ILE A 12 -9.929 2.791 -15.146 1.00 51.54 H new ATOM 0 HA ILE A 12 -11.152 3.566 -12.639 1.00 31.34 H new ATOM 0 HB ILE A 12 -12.553 2.824 -15.230 1.00 2.12 H new ATOM 0 HG12 ILE A 12 -12.365 5.592 -15.193 1.00 73.04 H new ATOM 0 HG13 ILE A 12 -10.774 5.099 -14.649 1.00 73.04 H new ATOM 0 HG21 ILE A 12 -14.236 4.427 -14.418 1.00 14.35 H new ATOM 0 HG22 ILE A 12 -13.970 3.107 -13.254 1.00 14.35 H new ATOM 0 HG23 ILE A 12 -13.258 4.711 -12.959 1.00 14.35 H new ATOM 0 HD11 ILE A 12 -10.824 5.371 -17.080 1.00 44.10 H new ATOM 0 HD12 ILE A 12 -10.519 3.671 -16.648 1.00 44.10 H new ATOM 0 HD13 ILE A 12 -12.135 4.172 -17.200 1.00 44.10 H new ATOM 200 N HIS A 13 -10.875 0.555 -13.234 1.00 33.25 N ATOM 201 CA HIS A 13 -11.224 -0.813 -12.868 1.00 32.43 C ATOM 202 C HIS A 13 -11.733 -0.879 -11.431 1.00 2.32 C ATOM 203 O HIS A 13 -12.712 -1.565 -11.140 1.00 52.43 O ATOM 204 CB HIS A 13 -10.014 -1.733 -13.035 1.00 52.10 C ATOM 205 CG HIS A 13 -10.352 -3.189 -12.946 1.00 22.41 C ATOM 206 ND1 HIS A 13 -11.551 -3.712 -13.382 1.00 61.01 N ATOM 207 CD2 HIS A 13 -9.638 -4.236 -12.469 1.00 13.14 C ATOM 208 CE1 HIS A 13 -11.561 -5.017 -13.175 1.00 52.24 C ATOM 209 NE2 HIS A 13 -10.412 -5.360 -12.622 1.00 61.14 N ATOM 0 H HIS A 13 -9.925 0.668 -13.589 1.00 33.25 H new ATOM 0 HA HIS A 13 -12.020 -1.148 -13.533 1.00 32.43 H new ATOM 0 HB2 HIS A 13 -9.548 -1.535 -14.000 1.00 52.10 H new ATOM 0 HB3 HIS A 13 -9.276 -1.492 -12.269 1.00 52.10 H new ATOM 0 HD2 HIS A 13 -8.645 -4.195 -12.047 1.00 13.14 H new ATOM 0 HE1 HIS A 13 -12.371 -5.689 -13.417 1.00 52.24 H new ATOM 0 HE2 HIS A 13 -10.143 -6.306 -12.352 1.00 61.14 H new ATOM 217 N GLU A 14 -11.060 -0.161 -10.537 1.00 21.04 N ATOM 218 CA GLU A 14 -11.444 -0.140 -9.130 1.00 42.31 C ATOM 219 C GLU A 14 -12.906 0.267 -8.971 1.00 71.23 C ATOM 220 O GLU A 14 -13.665 -0.376 -8.246 1.00 43.11 O ATOM 221 CB GLU A 14 -10.548 0.823 -8.348 1.00 44.24 C ATOM 222 CG GLU A 14 -10.472 2.213 -8.957 1.00 4.53 C ATOM 223 CD GLU A 14 -9.415 3.080 -8.301 1.00 5.34 C ATOM 224 OE1 GLU A 14 -8.896 2.682 -7.237 1.00 33.03 O ATOM 225 OE2 GLU A 14 -9.106 4.158 -8.852 1.00 64.50 O ATOM 0 H GLU A 14 -10.247 0.413 -10.762 1.00 21.04 H new ATOM 0 HA GLU A 14 -11.319 -1.147 -8.731 1.00 42.31 H new ATOM 0 HB2 GLU A 14 -10.919 0.903 -7.326 1.00 44.24 H new ATOM 0 HB3 GLU A 14 -9.543 0.405 -8.290 1.00 44.24 H new ATOM 0 HG2 GLU A 14 -10.257 2.128 -10.022 1.00 4.53 H new ATOM 0 HG3 GLU A 14 -11.443 2.699 -8.866 1.00 4.53 H new ATOM 232 N ALA A 15 -13.294 1.339 -9.655 1.00 24.34 N ATOM 233 CA ALA A 15 -14.664 1.831 -9.591 1.00 72.31 C ATOM 234 C ALA A 15 -15.640 0.815 -10.175 1.00 61.40 C ATOM 235 O ALA A 15 -16.697 0.554 -9.600 1.00 30.10 O ATOM 236 CB ALA A 15 -14.782 3.160 -10.323 1.00 34.52 C ATOM 0 H ALA A 15 -12.678 1.883 -10.260 1.00 24.34 H new ATOM 0 HA ALA A 15 -14.921 1.982 -8.543 1.00 72.31 H new ATOM 0 HB1 ALA A 15 -15.811 3.516 -10.267 1.00 34.52 H new ATOM 0 HB2 ALA A 15 -14.119 3.891 -9.859 1.00 34.52 H new ATOM 0 HB3 ALA A 15 -14.500 3.026 -11.367 1.00 34.52 H new ATOM 242 N ILE A 16 -15.279 0.245 -11.320 1.00 23.22 N ATOM 243 CA ILE A 16 -16.123 -0.743 -11.980 1.00 42.05 C ATOM 244 C ILE A 16 -16.459 -1.895 -11.040 1.00 74.43 C ATOM 245 O ILE A 16 -17.621 -2.112 -10.696 1.00 15.51 O ATOM 246 CB ILE A 16 -15.446 -1.307 -13.244 1.00 12.21 C ATOM 247 CG1 ILE A 16 -15.309 -0.214 -14.306 1.00 70.22 C ATOM 248 CG2 ILE A 16 -16.239 -2.486 -13.788 1.00 51.31 C ATOM 249 CD1 ILE A 16 -14.358 -0.576 -15.426 1.00 13.22 C ATOM 0 H ILE A 16 -14.408 0.451 -11.809 1.00 23.22 H new ATOM 0 HA ILE A 16 -17.042 -0.232 -12.267 1.00 42.05 H new ATOM 0 HB ILE A 16 -14.448 -1.657 -12.979 1.00 12.21 H new ATOM 0 HG12 ILE A 16 -16.292 -0.004 -14.728 1.00 70.22 H new ATOM 0 HG13 ILE A 16 -14.964 0.703 -13.829 1.00 70.22 H new ATOM 0 HG21 ILE A 16 -15.748 -2.874 -14.681 1.00 51.31 H new ATOM 0 HG22 ILE A 16 -16.290 -3.270 -13.032 1.00 51.31 H new ATOM 0 HG23 ILE A 16 -17.248 -2.160 -14.041 1.00 51.31 H new ATOM 0 HD11 ILE A 16 -14.310 0.244 -16.142 1.00 13.22 H new ATOM 0 HD12 ILE A 16 -13.365 -0.758 -15.015 1.00 13.22 H new ATOM 0 HD13 ILE A 16 -14.713 -1.476 -15.928 1.00 13.22 H new ATOM 261 N LYS A 17 -15.434 -2.633 -10.626 1.00 54.35 N ATOM 262 CA LYS A 17 -15.619 -3.762 -9.723 1.00 31.10 C ATOM 263 C LYS A 17 -16.283 -3.317 -8.424 1.00 52.21 C ATOM 264 O LYS A 17 -17.097 -4.042 -7.850 1.00 64.32 O ATOM 265 CB LYS A 17 -14.273 -4.424 -9.419 1.00 71.02 C ATOM 266 CG LYS A 17 -13.250 -3.475 -8.819 1.00 73.00 C ATOM 267 CD LYS A 17 -13.295 -3.495 -7.300 1.00 64.23 C ATOM 268 CE LYS A 17 -12.303 -4.496 -6.727 1.00 73.41 C ATOM 269 NZ LYS A 17 -11.851 -4.110 -5.362 1.00 10.40 N ATOM 0 H LYS A 17 -14.466 -2.469 -10.902 1.00 54.35 H new ATOM 0 HA LYS A 17 -16.270 -4.485 -10.214 1.00 31.10 H new ATOM 0 HB2 LYS A 17 -14.433 -5.254 -8.731 1.00 71.02 H new ATOM 0 HB3 LYS A 17 -13.869 -4.846 -10.339 1.00 71.02 H new ATOM 0 HG2 LYS A 17 -12.252 -3.753 -9.158 1.00 73.00 H new ATOM 0 HG3 LYS A 17 -13.438 -2.463 -9.176 1.00 73.00 H new ATOM 0 HD2 LYS A 17 -13.073 -2.500 -6.915 1.00 64.23 H new ATOM 0 HD3 LYS A 17 -14.302 -3.748 -6.968 1.00 64.23 H new ATOM 0 HE2 LYS A 17 -12.763 -5.483 -6.691 1.00 73.41 H new ATOM 0 HE3 LYS A 17 -11.439 -4.570 -7.388 1.00 73.41 H new ATOM 0 HZ1 LYS A 17 -11.176 -4.817 -5.007 1.00 10.40 H new ATOM 0 HZ2 LYS A 17 -11.389 -3.179 -5.400 1.00 10.40 H new ATOM 0 HZ3 LYS A 17 -12.672 -4.064 -4.725 1.00 10.40 H new ATOM 283 N LEU A 18 -15.933 -2.120 -7.966 1.00 71.00 N ATOM 284 CA LEU A 18 -16.497 -1.577 -6.735 1.00 2.00 C ATOM 285 C LEU A 18 -18.021 -1.566 -6.792 1.00 60.14 C ATOM 286 O LEU A 18 -18.685 -2.276 -6.036 1.00 53.44 O ATOM 287 CB LEU A 18 -15.974 -0.160 -6.493 1.00 51.11 C ATOM 288 CG LEU A 18 -14.752 -0.042 -5.582 1.00 44.22 C ATOM 289 CD1 LEU A 18 -14.170 1.362 -5.649 1.00 21.22 C ATOM 290 CD2 LEU A 18 -15.117 -0.402 -4.150 1.00 30.23 C ATOM 0 H LEU A 18 -15.262 -1.507 -8.428 1.00 71.00 H new ATOM 0 HA LEU A 18 -16.188 -2.218 -5.909 1.00 2.00 H new ATOM 0 HB2 LEU A 18 -15.728 0.284 -7.457 1.00 51.11 H new ATOM 0 HB3 LEU A 18 -16.780 0.435 -6.065 1.00 51.11 H new ATOM 0 HG LEU A 18 -13.995 -0.744 -5.930 1.00 44.22 H new ATOM 0 HD11 LEU A 18 -13.301 1.427 -4.994 1.00 21.22 H new ATOM 0 HD12 LEU A 18 -13.870 1.583 -6.673 1.00 21.22 H new ATOM 0 HD13 LEU A 18 -14.921 2.083 -5.328 1.00 21.22 H new ATOM 0 HD21 LEU A 18 -14.235 -0.312 -3.516 1.00 30.23 H new ATOM 0 HD22 LEU A 18 -15.892 0.275 -3.791 1.00 30.23 H new ATOM 0 HD23 LEU A 18 -15.486 -1.427 -4.115 1.00 30.23 H new ATOM 302 N ILE A 19 -18.568 -0.759 -7.695 1.00 11.22 N ATOM 303 CA ILE A 19 -20.014 -0.659 -7.853 1.00 4.31 C ATOM 304 C ILE A 19 -20.611 -1.988 -8.300 1.00 71.42 C ATOM 305 O ILE A 19 -21.769 -2.288 -8.012 1.00 22.50 O ATOM 306 CB ILE A 19 -20.394 0.431 -8.872 1.00 54.23 C ATOM 307 CG1 ILE A 19 -19.807 1.780 -8.452 1.00 53.35 C ATOM 308 CG2 ILE A 19 -21.907 0.525 -9.008 1.00 22.52 C ATOM 309 CD1 ILE A 19 -19.866 2.830 -9.540 1.00 73.23 C ATOM 0 H ILE A 19 -18.032 -0.165 -8.328 1.00 11.22 H new ATOM 0 HA ILE A 19 -20.421 -0.391 -6.878 1.00 4.31 H new ATOM 0 HB ILE A 19 -19.977 0.161 -9.842 1.00 54.23 H new ATOM 0 HG12 ILE A 19 -20.345 2.145 -7.577 1.00 53.35 H new ATOM 0 HG13 ILE A 19 -18.769 1.638 -8.152 1.00 53.35 H new ATOM 0 HG21 ILE A 19 -22.160 1.300 -9.732 1.00 22.52 H new ATOM 0 HG22 ILE A 19 -22.302 -0.432 -9.348 1.00 22.52 H new ATOM 0 HG23 ILE A 19 -22.344 0.775 -8.041 1.00 22.52 H new ATOM 0 HD11 ILE A 19 -19.433 3.760 -9.172 1.00 73.23 H new ATOM 0 HD12 ILE A 19 -19.304 2.486 -10.408 1.00 73.23 H new ATOM 0 HD13 ILE A 19 -20.904 3.001 -9.825 1.00 73.23 H new ATOM 321 N ASN A 20 -19.812 -2.783 -9.005 1.00 41.32 N ATOM 322 CA ASN A 20 -20.261 -4.082 -9.492 1.00 33.14 C ATOM 323 C ASN A 20 -20.561 -5.024 -8.330 1.00 22.15 C ATOM 324 O ASN A 20 -21.598 -5.685 -8.304 1.00 52.25 O ATOM 325 CB ASN A 20 -19.202 -4.702 -10.405 1.00 51.03 C ATOM 326 CG ASN A 20 -19.489 -6.158 -10.718 1.00 41.11 C ATOM 327 OD1 ASN A 20 -20.626 -6.529 -11.011 1.00 24.33 O ATOM 328 ND2 ASN A 20 -18.456 -6.990 -10.657 1.00 72.51 N ATOM 0 H ASN A 20 -18.850 -2.550 -9.252 1.00 41.32 H new ATOM 0 HA ASN A 20 -21.178 -3.931 -10.061 1.00 33.14 H new ATOM 0 HB2 ASN A 20 -19.152 -4.136 -11.335 1.00 51.03 H new ATOM 0 HB3 ASN A 20 -18.224 -4.621 -9.930 1.00 51.03 H new ATOM 0 HD21 ASN A 20 -18.587 -7.981 -10.857 1.00 72.51 H new ATOM 0 HD22 ASN A 20 -17.531 -6.638 -10.410 1.00 72.51 H new ATOM 335 N ASN A 21 -19.644 -5.079 -7.368 1.00 75.34 N ATOM 336 CA ASN A 21 -19.810 -5.940 -6.203 1.00 32.21 C ATOM 337 C ASN A 21 -20.632 -5.242 -5.123 1.00 63.13 C ATOM 338 O ASN A 21 -21.160 -5.886 -4.216 1.00 71.04 O ATOM 339 CB ASN A 21 -18.445 -6.342 -5.641 1.00 41.50 C ATOM 340 CG ASN A 21 -17.698 -7.289 -6.559 1.00 64.23 C ATOM 341 OD1 ASN A 21 -17.497 -8.459 -6.232 1.00 73.14 O ATOM 342 ND2 ASN A 21 -17.281 -6.787 -7.716 1.00 0.43 N ATOM 0 H ASN A 21 -18.779 -4.538 -7.373 1.00 75.34 H new ATOM 0 HA ASN A 21 -20.344 -6.837 -6.518 1.00 32.21 H new ATOM 0 HB2 ASN A 21 -17.844 -5.447 -5.480 1.00 41.50 H new ATOM 0 HB3 ASN A 21 -18.581 -6.815 -4.668 1.00 41.50 H new ATOM 0 HD21 ASN A 21 -16.772 -7.377 -8.374 1.00 0.43 H new ATOM 0 HD22 ASN A 21 -17.470 -5.811 -7.946 1.00 0.43 H new ATOM 349 N HIS A 22 -20.735 -3.921 -5.228 1.00 13.01 N ATOM 350 CA HIS A 22 -21.494 -3.135 -4.261 1.00 44.23 C ATOM 351 C HIS A 22 -22.982 -3.150 -4.597 1.00 1.22 C ATOM 352 O HIS A 22 -23.830 -3.158 -3.704 1.00 40.04 O ATOM 353 CB HIS A 22 -20.981 -1.695 -4.229 1.00 2.21 C ATOM 354 CG HIS A 22 -21.627 -0.852 -3.173 1.00 33.33 C ATOM 355 ND1 HIS A 22 -21.111 -0.712 -1.902 1.00 14.23 N ATOM 356 CD2 HIS A 22 -22.754 -0.102 -3.205 1.00 24.30 C ATOM 357 CE1 HIS A 22 -21.893 0.087 -1.197 1.00 72.33 C ATOM 358 NE2 HIS A 22 -22.897 0.471 -1.965 1.00 61.23 N ATOM 0 H HIS A 22 -20.303 -3.373 -5.972 1.00 13.01 H new ATOM 0 HA HIS A 22 -21.357 -3.584 -3.277 1.00 44.23 H new ATOM 0 HB2 HIS A 22 -19.903 -1.706 -4.065 1.00 2.21 H new ATOM 0 HB3 HIS A 22 -21.151 -1.236 -5.203 1.00 2.21 H new ATOM 0 HD2 HIS A 22 -23.417 0.022 -4.048 1.00 24.30 H new ATOM 0 HE1 HIS A 22 -21.738 0.377 -0.168 1.00 72.33 H new ATOM 0 HE2 HIS A 22 -23.655 1.092 -1.683 1.00 61.23 H new ATOM 366 N VAL A 23 -23.292 -3.153 -5.889 1.00 53.44 N ATOM 367 CA VAL A 23 -24.678 -3.167 -6.343 1.00 1.21 C ATOM 368 C VAL A 23 -25.442 -4.340 -5.739 1.00 1.44 C ATOM 369 O VAL A 23 -26.662 -4.287 -5.589 1.00 52.53 O ATOM 370 CB VAL A 23 -24.765 -3.248 -7.878 1.00 71.15 C ATOM 371 CG1 VAL A 23 -24.283 -4.604 -8.370 1.00 23.42 C ATOM 372 CG2 VAL A 23 -26.187 -2.977 -8.346 1.00 71.40 C ATOM 0 H VAL A 23 -22.602 -3.146 -6.640 1.00 53.44 H new ATOM 0 HA VAL A 23 -25.130 -2.233 -6.010 1.00 1.21 H new ATOM 0 HB VAL A 23 -24.115 -2.483 -8.302 1.00 71.15 H new ATOM 0 HG11 VAL A 23 -24.352 -4.642 -9.457 1.00 23.42 H new ATOM 0 HG12 VAL A 23 -23.247 -4.754 -8.067 1.00 23.42 H new ATOM 0 HG13 VAL A 23 -24.904 -5.389 -7.939 1.00 23.42 H new ATOM 0 HG21 VAL A 23 -26.230 -3.038 -9.433 1.00 71.40 H new ATOM 0 HG22 VAL A 23 -26.860 -3.718 -7.914 1.00 71.40 H new ATOM 0 HG23 VAL A 23 -26.491 -1.980 -8.026 1.00 71.40 H new ATOM 382 N GLN A 24 -24.715 -5.397 -5.393 1.00 22.13 N ATOM 383 CA GLN A 24 -25.325 -6.584 -4.804 1.00 42.45 C ATOM 384 C GLN A 24 -25.043 -6.655 -3.307 1.00 74.13 C ATOM 385 O GLN A 24 -24.112 -6.022 -2.809 1.00 64.21 O ATOM 386 CB GLN A 24 -24.804 -7.846 -5.494 1.00 51.21 C ATOM 387 CG GLN A 24 -23.384 -8.215 -5.096 1.00 33.13 C ATOM 388 CD GLN A 24 -22.617 -8.881 -6.221 1.00 31.54 C ATOM 389 OE1 GLN A 24 -22.282 -10.064 -6.144 1.00 10.13 O ATOM 390 NE2 GLN A 24 -22.334 -8.125 -7.274 1.00 54.44 N ATOM 0 H GLN A 24 -23.703 -5.456 -5.510 1.00 22.13 H new ATOM 0 HA GLN A 24 -26.403 -6.518 -4.949 1.00 42.45 H new ATOM 0 HB2 GLN A 24 -25.467 -8.679 -5.258 1.00 51.21 H new ATOM 0 HB3 GLN A 24 -24.844 -7.703 -6.574 1.00 51.21 H new ATOM 0 HG2 GLN A 24 -22.853 -7.316 -4.782 1.00 33.13 H new ATOM 0 HG3 GLN A 24 -23.414 -8.884 -4.236 1.00 33.13 H new ATOM 0 HE21 GLN A 24 -22.631 -7.149 -7.296 1.00 54.44 H new ATOM 0 HE22 GLN A 24 -21.820 -8.519 -8.062 1.00 54.44 H new TER 399 GLN A 24