USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 204 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+ -105:sc= 0.145 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.039 X(o=-0.039,f=-0.32) USER MOD Single : A 6 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.669) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.0625 X(o=-0.062,f=-0.0088) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -2.11 K(o=-2.1,f=-0.82) USER MOD Single : A 21 ASN : amide:sc= -0.154 X(o=-0.15,f=-0.0012) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.0533 K(o=-0.053,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.058 -0.341 -0.943 1.00 0.00 N1+ ATOM 2 CA GLY A 1 2.778 -0.080 -2.197 1.00 0.00 C ATOM 3 C GLY A 1 2.923 1.432 -2.443 1.00 0.00 C ATOM 4 O GLY A 1 2.350 2.204 -1.690 1.00 0.00 O ATOM 0 H1 GLY A 1 2.731 -0.654 -0.215 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.586 0.530 -0.626 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.347 -1.083 -1.099 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.764 -0.542 -2.158 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.244 -0.538 -3.030 1.00 0.00 H new ATOM 10 N LEU A 2 3.675 1.795 -3.512 1.00 0.00 N ATOM 11 CA LEU A 2 4.015 3.195 -3.826 1.00 0.00 C ATOM 12 C LEU A 2 2.759 4.054 -4.070 1.00 0.00 C ATOM 13 O LEU A 2 2.503 5.047 -3.414 1.00 0.00 O ATOM 14 CB LEU A 2 4.948 3.221 -5.061 1.00 0.00 C ATOM 15 CG LEU A 2 5.313 4.619 -5.611 1.00 0.00 C ATOM 16 CD1 LEU A 2 6.012 5.490 -4.562 1.00 0.00 C ATOM 17 CD2 LEU A 2 6.210 4.481 -6.847 1.00 0.00 C ATOM 0 H LEU A 2 4.059 1.123 -4.176 1.00 0.00 H new ATOM 0 HA LEU A 2 4.527 3.629 -2.967 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.871 2.702 -4.804 1.00 0.00 H new ATOM 0 HB3 LEU A 2 4.474 2.651 -5.860 1.00 0.00 H new ATOM 0 HG LEU A 2 4.380 5.113 -5.883 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.249 6.462 -4.995 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.353 5.626 -3.704 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.932 5.003 -4.239 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.461 5.471 -7.227 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.125 3.954 -6.576 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.683 3.920 -7.618 1.00 0.00 H new ATOM 29 N ASN A 3 1.991 3.575 -5.062 1.00 0.00 N ATOM 30 CA ASN A 3 0.833 4.344 -5.518 1.00 0.00 C ATOM 31 C ASN A 3 -0.229 4.457 -4.413 1.00 0.00 C ATOM 32 O ASN A 3 -1.040 5.363 -4.400 1.00 0.00 O ATOM 33 CB ASN A 3 0.218 3.699 -6.774 1.00 0.00 C ATOM 34 CG ASN A 3 1.290 3.481 -7.860 1.00 0.00 C ATOM 35 OD1 ASN A 3 2.251 4.207 -7.983 1.00 0.00 O ATOM 36 ND2 ASN A 3 1.114 2.371 -8.578 1.00 0.00 N ATOM 0 H ASN A 3 2.146 2.691 -5.546 1.00 0.00 H new ATOM 0 HA ASN A 3 1.177 5.348 -5.766 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -0.239 2.745 -6.511 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -0.576 4.336 -7.163 1.00 0.00 H new ATOM 0 HD21 ASN A 3 1.809 2.097 -9.272 1.00 0.00 H new ATOM 0 HD22 ASN A 3 0.284 1.796 -8.433 1.00 0.00 H new ATOM 43 N ALA A 4 -0.191 3.479 -3.482 1.00 0.00 N ATOM 44 CA ALA A 4 -1.091 3.529 -2.336 1.00 0.00 C ATOM 45 C ALA A 4 -0.824 4.792 -1.492 1.00 0.00 C ATOM 46 O ALA A 4 -1.673 5.653 -1.335 1.00 0.00 O ATOM 47 CB ALA A 4 -0.923 2.251 -1.500 1.00 0.00 C ATOM 0 H ALA A 4 0.436 2.675 -3.508 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.122 3.583 -2.686 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.595 2.286 -0.643 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.162 1.382 -2.113 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.107 2.177 -1.151 1.00 0.00 H new ATOM 53 N LEU A 5 0.432 4.818 -0.979 1.00 0.00 N ATOM 54 CA LEU A 5 0.812 5.928 -0.111 1.00 0.00 C ATOM 55 C LEU A 5 0.504 7.263 -0.787 1.00 0.00 C ATOM 56 O LEU A 5 -0.102 8.128 -0.188 1.00 0.00 O ATOM 57 CB LEU A 5 2.286 5.831 0.315 1.00 0.00 C ATOM 58 CG LEU A 5 2.650 6.764 1.495 1.00 0.00 C ATOM 59 CD1 LEU A 5 3.818 6.182 2.297 1.00 0.00 C ATOM 60 CD2 LEU A 5 2.998 8.198 1.060 1.00 0.00 C ATOM 0 H LEU A 5 1.154 4.118 -1.147 1.00 0.00 H new ATOM 0 HA LEU A 5 0.217 5.868 0.800 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.508 4.801 0.595 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.919 6.073 -0.538 1.00 0.00 H new ATOM 0 HG LEU A 5 1.755 6.824 2.114 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.061 6.850 3.123 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.538 5.205 2.691 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.688 6.076 1.648 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.243 8.795 1.938 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.854 8.176 0.386 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.144 8.640 0.547 1.00 0.00 H new ATOM 72 N LYS A 6 0.907 7.375 -2.067 1.00 0.00 N ATOM 73 CA LYS A 6 0.588 8.622 -2.764 1.00 0.00 C ATOM 74 C LYS A 6 -0.945 8.935 -2.757 1.00 0.00 C ATOM 75 O LYS A 6 -1.352 10.012 -2.398 1.00 0.00 O ATOM 76 CB LYS A 6 1.211 8.604 -4.175 1.00 0.00 C ATOM 77 CG LYS A 6 2.645 9.172 -4.204 1.00 0.00 C ATOM 78 CD LYS A 6 3.719 8.280 -3.557 1.00 0.00 C ATOM 79 CE LYS A 6 5.108 8.956 -3.484 1.00 0.00 C ATOM 80 NZ LYS A 6 5.790 9.198 -4.771 1.00 0.00 N1+ ATOM 0 H LYS A 6 1.416 6.672 -2.602 1.00 0.00 H new ATOM 0 HA LYS A 6 1.036 9.453 -2.220 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.223 7.580 -4.548 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.582 9.183 -4.852 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.925 9.355 -5.242 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.646 10.138 -3.699 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.400 8.010 -2.550 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.802 7.353 -4.124 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.996 9.912 -2.972 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.757 8.337 -2.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.820 9.176 -4.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.520 8.459 -5.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.512 10.129 -5.142 1.00 0.00 H new ATOM 94 N LYS A 7 -1.726 7.900 -3.138 1.00 0.00 N ATOM 95 CA LYS A 7 -3.184 8.005 -3.263 1.00 0.00 C ATOM 96 C LYS A 7 -3.840 8.609 -2.009 1.00 0.00 C ATOM 97 O LYS A 7 -4.481 9.630 -2.081 1.00 0.00 O ATOM 98 CB LYS A 7 -3.758 6.611 -3.610 1.00 0.00 C ATOM 99 CG LYS A 7 -5.290 6.543 -3.764 1.00 0.00 C ATOM 100 CD LYS A 7 -5.792 5.237 -4.409 1.00 0.00 C ATOM 101 CE LYS A 7 -5.788 4.013 -3.479 1.00 0.00 C ATOM 102 NZ LYS A 7 -5.999 2.730 -4.190 1.00 0.00 N1+ ATOM 0 H LYS A 7 -1.359 6.976 -3.365 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.419 8.698 -4.071 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.302 6.271 -4.540 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.457 5.910 -2.832 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.750 6.653 -2.782 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.623 7.387 -4.368 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.807 5.395 -4.773 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.173 5.017 -5.278 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.837 3.973 -2.948 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.568 4.135 -2.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.985 1.947 -3.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.919 2.749 -4.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.242 2.592 -4.889 1.00 0.00 H new ATOM 116 N VAL A 8 -3.645 7.916 -0.869 1.00 0.00 N ATOM 117 CA VAL A 8 -4.274 8.383 0.374 1.00 0.00 C ATOM 118 C VAL A 8 -3.904 9.862 0.673 1.00 0.00 C ATOM 119 O VAL A 8 -4.732 10.697 0.997 1.00 0.00 O ATOM 120 CB VAL A 8 -3.896 7.384 1.506 1.00 0.00 C ATOM 121 CG1 VAL A 8 -2.386 7.132 1.657 1.00 0.00 C ATOM 122 CG2 VAL A 8 -4.486 7.759 2.870 1.00 0.00 C ATOM 0 H VAL A 8 -3.083 7.069 -0.786 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.360 8.392 0.286 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.352 6.453 1.170 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.215 6.424 2.468 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -1.991 6.722 0.728 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.881 8.071 1.882 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -4.183 7.021 3.613 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.121 8.743 3.166 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.574 7.781 2.802 1.00 0.00 H new ATOM 132 N PHE A 9 -2.569 10.058 0.521 1.00 0.00 N ATOM 133 CA PHE A 9 -1.952 11.329 0.881 1.00 0.00 C ATOM 134 C PHE A 9 -2.650 12.493 0.154 1.00 0.00 C ATOM 135 O PHE A 9 -3.216 13.389 0.752 1.00 0.00 O ATOM 136 CB PHE A 9 -0.448 11.265 0.549 1.00 0.00 C ATOM 137 CG PHE A 9 0.301 12.487 1.015 1.00 0.00 C ATOM 138 CD1 PHE A 9 0.450 12.752 2.374 1.00 0.00 C ATOM 139 CD2 PHE A 9 0.856 13.364 0.087 1.00 0.00 C ATOM 140 CE1 PHE A 9 1.153 13.873 2.805 1.00 0.00 C ATOM 141 CE2 PHE A 9 1.557 14.486 0.514 1.00 0.00 C ATOM 142 CZ PHE A 9 1.706 14.742 1.872 1.00 0.00 C ATOM 0 H PHE A 9 -1.923 9.358 0.158 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.065 11.509 1.950 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.015 10.379 1.013 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.322 11.155 -0.528 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.016 12.081 3.100 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.741 13.172 -0.970 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.268 14.067 3.861 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.987 15.161 -0.212 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.250 15.615 2.202 1.00 0.00 H new ATOM 152 N GLN A 10 -2.573 12.394 -1.187 1.00 0.00 N ATOM 153 CA GLN A 10 -3.262 13.341 -2.047 1.00 0.00 C ATOM 154 C GLN A 10 -4.765 13.358 -1.716 1.00 0.00 C ATOM 155 O GLN A 10 -5.358 14.409 -1.679 1.00 0.00 O ATOM 156 CB GLN A 10 -2.959 13.072 -3.544 1.00 0.00 C ATOM 157 CG GLN A 10 -1.466 13.273 -3.896 1.00 0.00 C ATOM 158 CD GLN A 10 -1.177 13.390 -5.416 1.00 0.00 C ATOM 159 OE1 GLN A 10 -0.839 12.425 -6.086 1.00 0.00 O ATOM 160 NE2 GLN A 10 -1.279 14.642 -5.889 1.00 0.00 N ATOM 0 H GLN A 10 -2.045 11.674 -1.681 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.884 14.344 -1.852 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.253 12.052 -3.792 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.566 13.737 -4.159 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -1.106 14.174 -3.400 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -0.894 12.437 -3.493 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -1.568 15.399 -5.270 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -1.068 14.836 -6.868 1.00 0.00 H new ATOM 169 N GLY A 11 -5.328 12.172 -1.432 1.00 0.00 N ATOM 170 CA GLY A 11 -6.743 12.070 -1.082 1.00 0.00 C ATOM 171 C GLY A 11 -7.167 13.058 0.021 1.00 0.00 C ATOM 172 O GLY A 11 -7.766 14.091 -0.226 1.00 0.00 O ATOM 0 H GLY A 11 -4.827 11.284 -1.439 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.345 12.249 -1.973 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.957 11.053 -0.752 1.00 0.00 H new ATOM 176 N ILE A 12 -6.845 12.701 1.279 1.00 0.00 N ATOM 177 CA ILE A 12 -7.314 13.506 2.394 1.00 0.00 C ATOM 178 C ILE A 12 -6.825 14.958 2.251 1.00 0.00 C ATOM 179 O ILE A 12 -7.533 15.890 2.589 1.00 0.00 O ATOM 180 CB ILE A 12 -6.965 12.863 3.765 1.00 0.00 C ATOM 181 CG1 ILE A 12 -5.519 13.069 4.268 1.00 0.00 C ATOM 182 CG2 ILE A 12 -7.355 11.380 3.804 1.00 0.00 C ATOM 183 CD1 ILE A 12 -4.461 12.323 3.455 1.00 0.00 C ATOM 0 H ILE A 12 -6.282 11.889 1.532 1.00 0.00 H new ATOM 0 HA ILE A 12 -8.403 13.536 2.366 1.00 0.00 H new ATOM 0 HB ILE A 12 -7.575 13.423 4.474 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.289 14.134 4.252 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -5.458 12.745 5.307 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.097 10.961 4.777 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.428 11.282 3.640 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -6.817 10.842 3.023 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -3.474 12.521 3.874 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -4.663 11.252 3.491 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -4.491 12.663 2.420 1.00 0.00 H new ATOM 195 N HIS A 13 -5.582 15.083 1.738 1.00 0.00 N ATOM 196 CA HIS A 13 -4.947 16.382 1.558 1.00 0.00 C ATOM 197 C HIS A 13 -5.800 17.280 0.645 1.00 0.00 C ATOM 198 O HIS A 13 -6.321 18.302 1.057 1.00 0.00 O ATOM 199 CB HIS A 13 -3.530 16.164 0.994 1.00 0.00 C ATOM 200 CG HIS A 13 -2.753 17.452 0.855 1.00 0.00 C ATOM 201 ND1 HIS A 13 -2.693 18.195 -0.274 1.00 0.00 N ATOM 202 CD2 HIS A 13 -1.953 18.064 1.830 1.00 0.00 C ATOM 203 CE1 HIS A 13 -1.879 19.227 0.008 1.00 0.00 C ATOM 204 NE2 HIS A 13 -1.421 19.175 1.274 1.00 0.00 N ATOM 0 H HIS A 13 -5.008 14.292 1.445 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.866 16.897 2.515 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -2.984 15.484 1.648 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.602 15.681 0.020 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -1.792 17.713 2.838 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -1.623 20.005 -0.696 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -0.796 19.843 1.724 1.00 0.00 H new ATOM 212 N GLU A 14 -5.892 16.828 -0.614 1.00 0.00 N ATOM 213 CA GLU A 14 -6.619 17.541 -1.659 1.00 0.00 C ATOM 214 C GLU A 14 -8.057 17.822 -1.196 1.00 0.00 C ATOM 215 O GLU A 14 -8.564 18.915 -1.334 1.00 0.00 O ATOM 216 CB GLU A 14 -6.588 16.761 -2.990 1.00 0.00 C ATOM 217 CG GLU A 14 -6.811 17.654 -4.225 1.00 0.00 C ATOM 218 CD GLU A 14 -7.112 16.795 -5.479 1.00 0.00 C ATOM 219 OE1 GLU A 14 -6.192 16.172 -6.021 1.00 0.00 O ATOM 220 OE2 GLU A 14 -8.268 16.757 -5.894 1.00 0.00 O1- ATOM 0 H GLU A 14 -5.463 15.958 -0.930 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.127 18.497 -1.841 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.627 16.256 -3.085 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.355 15.986 -2.967 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -7.639 18.338 -4.040 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.926 18.266 -4.402 1.00 0.00 H new ATOM 227 N ALA A 15 -8.660 16.797 -0.562 1.00 0.00 N ATOM 228 CA ALA A 15 -9.995 16.948 0.001 1.00 0.00 C ATOM 229 C ALA A 15 -10.053 18.163 0.955 1.00 0.00 C ATOM 230 O ALA A 15 -10.654 19.186 0.672 1.00 0.00 O ATOM 231 CB ALA A 15 -10.415 15.645 0.702 1.00 0.00 C ATOM 0 H ALA A 15 -8.244 15.875 -0.434 1.00 0.00 H new ATOM 0 HA ALA A 15 -10.705 17.141 -0.803 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.414 15.763 1.121 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.419 14.828 -0.020 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.710 15.419 1.502 1.00 0.00 H new ATOM 237 N ILE A 16 -9.375 17.980 2.114 1.00 0.00 N ATOM 238 CA ILE A 16 -9.369 19.028 3.137 1.00 0.00 C ATOM 239 C ILE A 16 -8.977 20.397 2.550 1.00 0.00 C ATOM 240 O ILE A 16 -9.406 21.429 3.029 1.00 0.00 O ATOM 241 CB ILE A 16 -8.487 18.694 4.365 1.00 0.00 C ATOM 242 CG1 ILE A 16 -6.983 18.700 4.022 1.00 0.00 C ATOM 243 CG2 ILE A 16 -8.963 17.393 5.035 1.00 0.00 C ATOM 244 CD1 ILE A 16 -6.038 18.382 5.180 1.00 0.00 C ATOM 0 H ILE A 16 -8.844 17.142 2.350 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.397 19.081 3.496 1.00 0.00 H new ATOM 0 HB ILE A 16 -8.609 19.488 5.101 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -6.808 17.977 3.225 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -6.724 19.681 3.625 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -8.331 17.175 5.896 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -9.996 17.510 5.363 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -8.900 16.572 4.321 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.007 18.414 4.827 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -6.173 19.118 5.973 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.259 17.387 5.567 1.00 0.00 H new ATOM 256 N LYS A 17 -8.123 20.342 1.514 1.00 0.00 N ATOM 257 CA LYS A 17 -7.622 21.531 0.852 1.00 0.00 C ATOM 258 C LYS A 17 -8.713 22.209 0.021 1.00 0.00 C ATOM 259 O LYS A 17 -8.892 23.405 0.130 1.00 0.00 O ATOM 260 CB LYS A 17 -6.396 21.211 -0.026 1.00 0.00 C ATOM 261 CG LYS A 17 -5.085 20.982 0.743 1.00 0.00 C ATOM 262 CD LYS A 17 -4.465 22.265 1.304 1.00 0.00 C ATOM 263 CE LYS A 17 -5.011 22.586 2.696 1.00 0.00 C ATOM 264 NZ LYS A 17 -4.037 23.252 3.540 1.00 0.00 N1+ ATOM 0 H LYS A 17 -7.769 19.469 1.122 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.309 22.225 1.632 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.613 20.320 -0.616 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.248 22.031 -0.729 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.273 20.291 1.565 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.365 20.501 0.080 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.382 22.156 1.353 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.672 23.096 0.630 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.894 23.218 2.599 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.332 21.662 3.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.459 23.446 4.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.204 22.640 3.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.749 24.148 3.097 1.00 0.00 H new ATOM 278 N LEU A 18 -9.402 21.414 -0.808 1.00 0.00 N ATOM 279 CA LEU A 18 -10.452 21.968 -1.648 1.00 0.00 C ATOM 280 C LEU A 18 -11.545 22.545 -0.741 1.00 0.00 C ATOM 281 O LEU A 18 -11.917 23.703 -0.825 1.00 0.00 O ATOM 282 CB LEU A 18 -11.007 20.884 -2.598 1.00 0.00 C ATOM 283 CG LEU A 18 -10.044 20.449 -3.725 1.00 0.00 C ATOM 284 CD1 LEU A 18 -10.696 19.387 -4.624 1.00 0.00 C ATOM 285 CD2 LEU A 18 -9.535 21.630 -4.564 1.00 0.00 C ATOM 0 H LEU A 18 -9.251 20.410 -0.909 1.00 0.00 H new ATOM 0 HA LEU A 18 -10.056 22.767 -2.275 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -11.272 20.007 -2.008 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -11.927 21.255 -3.050 1.00 0.00 H new ATOM 0 HG LEU A 18 -9.173 20.012 -3.236 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -9.998 19.097 -5.410 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.953 18.513 -4.026 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -11.600 19.797 -5.075 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.863 21.262 -5.339 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -10.381 22.138 -5.028 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -9.000 22.329 -3.921 1.00 0.00 H new ATOM 297 N ILE A 19 -12.004 21.672 0.181 1.00 0.00 N ATOM 298 CA ILE A 19 -13.038 22.180 1.082 1.00 0.00 C ATOM 299 C ILE A 19 -12.534 23.427 1.836 1.00 0.00 C ATOM 300 O ILE A 19 -13.257 24.386 2.008 1.00 0.00 O ATOM 301 CB ILE A 19 -13.582 21.108 2.053 1.00 0.00 C ATOM 302 CG1 ILE A 19 -14.796 21.605 2.862 1.00 0.00 C ATOM 303 CG2 ILE A 19 -12.502 20.603 3.008 1.00 0.00 C ATOM 304 CD1 ILE A 19 -16.008 21.947 1.992 1.00 0.00 C ATOM 0 H ILE A 19 -11.706 20.705 0.312 1.00 0.00 H new ATOM 0 HA ILE A 19 -13.885 22.469 0.459 1.00 0.00 H new ATOM 0 HB ILE A 19 -13.909 20.281 1.423 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -15.081 20.839 3.583 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -14.507 22.488 3.432 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -12.927 19.851 3.673 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -11.687 20.161 2.435 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -12.120 21.436 3.599 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -16.826 22.290 2.626 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -15.740 22.735 1.288 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -16.323 21.060 1.442 1.00 0.00 H new ATOM 316 N ASN A 20 -11.250 23.383 2.259 1.00 0.00 N ATOM 317 CA ASN A 20 -10.691 24.531 2.981 1.00 0.00 C ATOM 318 C ASN A 20 -10.785 25.785 2.112 1.00 0.00 C ATOM 319 O ASN A 20 -11.252 26.817 2.547 1.00 0.00 O ATOM 320 CB ASN A 20 -9.205 24.331 3.387 1.00 0.00 C ATOM 321 CG ASN A 20 -8.964 23.647 4.748 1.00 0.00 C ATOM 322 OD1 ASN A 20 -7.919 23.803 5.367 1.00 0.00 O ATOM 323 ND2 ASN A 20 -10.003 22.923 5.182 1.00 0.00 N ATOM 0 H ASN A 20 -10.612 22.600 2.118 1.00 0.00 H new ATOM 0 HA ASN A 20 -11.278 24.635 3.894 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -8.714 23.741 2.614 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -8.718 25.306 3.401 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -9.956 22.455 6.087 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -10.842 22.840 4.608 1.00 0.00 H new ATOM 330 N ASN A 21 -10.297 25.648 0.873 1.00 0.00 N ATOM 331 CA ASN A 21 -10.217 26.837 0.038 1.00 0.00 C ATOM 332 C ASN A 21 -11.607 27.271 -0.465 1.00 0.00 C ATOM 333 O ASN A 21 -11.821 28.432 -0.726 1.00 0.00 O ATOM 334 CB ASN A 21 -9.234 26.605 -1.115 1.00 0.00 C ATOM 335 CG ASN A 21 -9.140 27.819 -2.048 1.00 0.00 C ATOM 336 OD1 ASN A 21 -9.263 27.704 -3.240 1.00 0.00 O ATOM 337 ND2 ASN A 21 -8.936 28.996 -1.451 1.00 0.00 N ATOM 0 H ASN A 21 -9.971 24.778 0.451 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.838 27.660 0.643 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -8.247 26.383 -0.710 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.547 25.732 -1.688 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.878 29.848 -2.009 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.838 29.043 -0.437 1.00 0.00 H new ATOM 344 N HIS A 22 -12.516 26.296 -0.565 1.00 0.00 N ATOM 345 CA HIS A 22 -13.854 26.481 -1.118 1.00 0.00 C ATOM 346 C HIS A 22 -14.704 27.326 -0.163 1.00 0.00 C ATOM 347 O HIS A 22 -15.402 28.247 -0.548 1.00 0.00 O ATOM 348 CB HIS A 22 -14.473 25.082 -1.315 1.00 0.00 C ATOM 349 CG HIS A 22 -15.919 25.124 -1.763 1.00 0.00 C ATOM 350 ND1 HIS A 22 -16.915 24.449 -1.140 1.00 0.00 N ATOM 351 CD2 HIS A 22 -16.470 25.800 -2.863 1.00 0.00 C ATOM 352 CE1 HIS A 22 -18.034 24.705 -1.843 1.00 0.00 C ATOM 353 NE2 HIS A 22 -17.793 25.516 -2.885 1.00 0.00 N ATOM 0 H HIS A 22 -12.336 25.340 -0.257 1.00 0.00 H new ATOM 0 HA HIS A 22 -13.811 27.007 -2.072 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -13.887 24.534 -2.053 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -14.406 24.528 -0.379 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -15.938 26.429 -3.561 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -19.007 24.306 -1.598 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -18.476 25.853 -3.563 1.00 0.00 H new ATOM 361 N VAL A 23 -14.588 26.919 1.118 1.00 0.00 N ATOM 362 CA VAL A 23 -15.351 27.641 2.128 1.00 0.00 C ATOM 363 C VAL A 23 -14.676 28.979 2.471 1.00 0.00 C ATOM 364 O VAL A 23 -15.328 29.930 2.857 1.00 0.00 O ATOM 365 CB VAL A 23 -15.564 26.766 3.379 1.00 0.00 C ATOM 366 CG1 VAL A 23 -16.264 25.446 3.018 1.00 0.00 C ATOM 367 CG2 VAL A 23 -14.274 26.520 4.180 1.00 0.00 C ATOM 0 H VAL A 23 -14.012 26.147 1.452 1.00 0.00 H new ATOM 0 HA VAL A 23 -16.335 27.871 1.720 1.00 0.00 H new ATOM 0 HB VAL A 23 -16.220 27.333 4.040 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -16.401 24.849 3.919 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -17.236 25.659 2.572 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -15.652 24.893 2.306 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -14.497 25.897 5.046 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -13.544 26.014 3.548 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -13.866 27.474 4.514 1.00 0.00 H new ATOM 377 N GLN A 24 -13.329 28.976 2.342 1.00 0.00 N ATOM 378 CA GLN A 24 -12.548 30.182 2.601 1.00 0.00 C ATOM 379 C GLN A 24 -12.893 31.260 1.579 1.00 0.00 C ATOM 380 CB GLN A 24 -11.054 29.819 2.562 1.00 0.00 C ATOM 381 CG GLN A 24 -10.518 29.281 3.904 1.00 0.00 C ATOM 382 CD GLN A 24 -10.230 30.471 4.830 1.00 0.00 C ATOM 383 OE1 GLN A 24 -10.558 31.591 4.526 1.00 0.00 O ATOM 384 NE2 GLN A 24 -9.579 30.176 5.965 1.00 0.00 N ATOM 0 H GLN A 24 -12.780 28.163 2.065 1.00 0.00 H new ATOM 0 HA GLN A 24 -12.785 30.583 3.586 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.890 29.070 1.787 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.481 30.702 2.278 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.248 28.613 4.362 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.611 28.699 3.743 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.326 29.210 6.171 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.337 30.918 6.622 1.00 0.00 H new TER 393 GLN A 24