USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=1 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+ -127:sc= 0.292 (180deg=0.0209) USER MOD Single : A 3 ASN : amide:sc= -1.71 K(o=-1.7,f=-3.8!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.055 X(o=-0.055,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.515 K(o=-0.52,f=-1.2!) USER MOD Single : A 21 ASN : amide:sc= -0.0423 X(o=-0.042,f=-0.14) USER MOD Single : A 22 HIS : no HD1:sc= -0.0269 X(o=-0.027,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.103 K(o=-0.1,f=-0.94) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.997 6.505 -2.414 1.00 0.00 N1+ ATOM 2 CA GLY A 1 6.033 5.071 -2.199 1.00 0.00 C ATOM 3 C GLY A 1 4.979 4.535 -3.127 1.00 0.00 C ATOM 4 O GLY A 1 4.711 5.189 -4.123 1.00 0.00 O ATOM 0 H1 GLY A 1 6.954 6.847 -2.635 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.360 6.721 -3.207 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.651 6.976 -1.554 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.015 4.658 -2.430 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.817 4.818 -1.161 1.00 0.00 H new ATOM 10 N LEU A 2 4.355 3.420 -2.731 1.00 0.00 N ATOM 11 CA LEU A 2 3.333 2.827 -3.579 1.00 0.00 C ATOM 12 C LEU A 2 2.168 3.793 -3.814 1.00 0.00 C ATOM 13 O LEU A 2 1.893 4.689 -3.020 1.00 0.00 O ATOM 14 CB LEU A 2 2.792 1.551 -2.917 1.00 0.00 C ATOM 15 CG LEU A 2 3.773 0.370 -2.983 1.00 0.00 C ATOM 16 CD1 LEU A 2 4.946 0.499 -1.998 1.00 0.00 C ATOM 17 CD2 LEU A 2 3.023 -0.943 -2.739 1.00 0.00 C ATOM 0 H LEU A 2 4.536 2.928 -1.856 1.00 0.00 H new ATOM 0 HA LEU A 2 3.791 2.595 -4.540 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.558 1.762 -1.874 1.00 0.00 H new ATOM 0 HB3 LEU A 2 1.858 1.266 -3.402 1.00 0.00 H new ATOM 0 HG LEU A 2 4.206 0.376 -3.983 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.600 -0.367 -2.096 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.509 1.406 -2.219 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.562 0.550 -0.979 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.724 -1.777 -2.787 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.556 -0.918 -1.754 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.255 -1.070 -3.502 1.00 0.00 H new ATOM 29 N ASN A 3 1.486 3.478 -4.939 1.00 0.00 N ATOM 30 CA ASN A 3 0.266 4.184 -5.330 1.00 0.00 C ATOM 31 C ASN A 3 -0.662 4.390 -4.116 1.00 0.00 C ATOM 32 O ASN A 3 -1.150 5.479 -3.896 1.00 0.00 O ATOM 33 CB ASN A 3 -0.454 3.498 -6.525 1.00 0.00 C ATOM 34 CG ASN A 3 -1.502 2.479 -6.063 1.00 0.00 C ATOM 35 OD1 ASN A 3 -2.483 2.872 -5.442 1.00 0.00 O ATOM 36 ND2 ASN A 3 -1.163 1.203 -6.287 1.00 0.00 N ATOM 0 H ASN A 3 1.767 2.740 -5.584 1.00 0.00 H new ATOM 0 HA ASN A 3 0.555 5.172 -5.688 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -0.935 4.257 -7.141 1.00 0.00 H new ATOM 0 HB3 ASN A 3 0.284 2.998 -7.153 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -1.747 0.449 -5.925 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -0.321 0.985 -6.819 1.00 0.00 H new ATOM 43 N ALA A 4 -0.838 3.279 -3.349 1.00 0.00 N ATOM 44 CA ALA A 4 -1.802 3.220 -2.258 1.00 0.00 C ATOM 45 C ALA A 4 -1.603 4.402 -1.307 1.00 0.00 C ATOM 46 O ALA A 4 -2.469 5.246 -1.113 1.00 0.00 O ATOM 47 CB ALA A 4 -1.642 1.883 -1.509 1.00 0.00 C ATOM 0 H ALA A 4 -0.312 2.416 -3.482 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.812 3.282 -2.663 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -2.362 1.835 -0.692 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.819 1.057 -2.197 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.631 1.810 -1.107 1.00 0.00 H new ATOM 53 N LEU A 5 -0.371 4.389 -0.749 1.00 0.00 N ATOM 54 CA LEU A 5 0.000 5.442 0.179 1.00 0.00 C ATOM 55 C LEU A 5 -0.205 6.800 -0.488 1.00 0.00 C ATOM 56 O LEU A 5 -0.795 7.698 0.086 1.00 0.00 O ATOM 57 CB LEU A 5 1.445 5.269 0.683 1.00 0.00 C ATOM 58 CG LEU A 5 1.724 5.912 2.060 1.00 0.00 C ATOM 59 CD1 LEU A 5 1.544 7.438 2.093 1.00 0.00 C ATOM 60 CD2 LEU A 5 0.916 5.253 3.189 1.00 0.00 C ATOM 0 H LEU A 5 0.346 3.685 -0.925 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.643 5.381 1.057 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.671 4.204 0.741 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.126 5.701 -0.050 1.00 0.00 H new ATOM 0 HG LEU A 5 2.783 5.722 2.234 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.759 7.808 3.095 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.227 7.900 1.381 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.517 7.689 1.826 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.148 5.741 4.135 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.149 5.353 2.981 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.175 4.196 3.253 1.00 0.00 H new ATOM 72 N LYS A 6 0.270 6.934 -1.732 1.00 0.00 N ATOM 73 CA LYS A 6 0.081 8.224 -2.402 1.00 0.00 C ATOM 74 C LYS A 6 -1.411 8.652 -2.539 1.00 0.00 C ATOM 75 O LYS A 6 -1.737 9.814 -2.407 1.00 0.00 O ATOM 76 CB LYS A 6 0.800 8.185 -3.759 1.00 0.00 C ATOM 77 CG LYS A 6 2.327 8.077 -3.621 1.00 0.00 C ATOM 78 CD LYS A 6 2.990 9.271 -2.895 1.00 0.00 C ATOM 79 CE LYS A 6 2.737 10.629 -3.591 1.00 0.00 C ATOM 80 NZ LYS A 6 3.303 11.815 -2.928 1.00 0.00 N1+ ATOM 0 H LYS A 6 0.758 6.215 -2.267 1.00 0.00 H new ATOM 0 HA LYS A 6 0.523 8.996 -1.772 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.431 7.337 -4.336 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.553 9.085 -4.322 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.567 7.161 -3.081 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.764 7.984 -4.615 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.615 9.319 -1.873 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.064 9.098 -2.832 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.141 10.576 -4.602 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.660 10.770 -3.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.072 12.665 -3.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.901 11.904 -1.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.336 11.716 -2.861 1.00 0.00 H new ATOM 94 N LYS A 7 -2.239 7.636 -2.821 1.00 0.00 N ATOM 95 CA LYS A 7 -3.653 7.766 -3.155 1.00 0.00 C ATOM 96 C LYS A 7 -4.437 8.264 -1.954 1.00 0.00 C ATOM 97 O LYS A 7 -5.206 9.194 -2.049 1.00 0.00 O ATOM 98 CB LYS A 7 -4.209 6.403 -3.626 1.00 0.00 C ATOM 99 CG LYS A 7 -5.738 6.385 -3.827 1.00 0.00 C ATOM 100 CD LYS A 7 -6.542 5.759 -2.669 1.00 0.00 C ATOM 101 CE LYS A 7 -6.395 4.233 -2.603 1.00 0.00 C ATOM 102 NZ LYS A 7 -7.333 3.588 -1.682 1.00 0.00 N1+ ATOM 0 H LYS A 7 -1.924 6.666 -2.821 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.758 8.491 -3.962 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.726 6.130 -4.564 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.940 5.640 -2.895 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.082 7.409 -3.976 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.962 5.837 -4.742 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.210 6.193 -1.726 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.596 6.014 -2.784 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.539 3.820 -3.601 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.377 3.988 -2.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.176 2.560 -1.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.182 3.954 -0.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.308 3.791 -1.981 1.00 0.00 H new ATOM 116 N VAL A 8 -4.197 7.577 -0.819 1.00 0.00 N ATOM 117 CA VAL A 8 -4.843 8.018 0.407 1.00 0.00 C ATOM 118 C VAL A 8 -4.340 9.427 0.731 1.00 0.00 C ATOM 119 O VAL A 8 -5.112 10.323 1.006 1.00 0.00 O ATOM 120 CB VAL A 8 -4.617 6.997 1.551 1.00 0.00 C ATOM 121 CG1 VAL A 8 -3.144 6.657 1.817 1.00 0.00 C ATOM 122 CG2 VAL A 8 -5.291 7.425 2.861 1.00 0.00 C ATOM 0 H VAL A 8 -3.592 6.760 -0.736 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.925 8.067 0.281 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.093 6.088 1.184 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.078 5.936 2.632 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.701 6.229 0.918 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -2.605 7.564 2.090 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -5.102 6.675 3.629 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.885 8.384 3.182 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -6.365 7.520 2.703 1.00 0.00 H new ATOM 132 N PHE A 9 -2.996 9.546 0.654 1.00 0.00 N ATOM 133 CA PHE A 9 -2.356 10.802 1.005 1.00 0.00 C ATOM 134 C PHE A 9 -3.017 11.971 0.257 1.00 0.00 C ATOM 135 O PHE A 9 -3.583 12.857 0.862 1.00 0.00 O ATOM 136 CB PHE A 9 -0.846 10.678 0.733 1.00 0.00 C ATOM 137 CG PHE A 9 -0.081 11.883 1.197 1.00 0.00 C ATOM 138 CD1 PHE A 9 0.400 11.956 2.502 1.00 0.00 C ATOM 139 CD2 PHE A 9 0.144 12.946 0.328 1.00 0.00 C ATOM 140 CE1 PHE A 9 1.077 13.086 2.936 1.00 0.00 C ATOM 141 CE2 PHE A 9 0.829 14.072 0.759 1.00 0.00 C ATOM 142 CZ PHE A 9 1.288 14.148 2.067 1.00 0.00 C ATOM 0 H PHE A 9 -2.362 8.803 0.359 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.485 11.018 2.065 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.461 9.791 1.235 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.682 10.536 -0.335 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.245 11.129 3.179 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.217 12.894 -0.689 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.441 13.140 3.952 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.006 14.890 0.077 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.808 15.031 2.408 1.00 0.00 H new ATOM 152 N GLN A 10 -2.939 11.908 -1.080 1.00 0.00 N ATOM 153 CA GLN A 10 -3.559 12.941 -1.895 1.00 0.00 C ATOM 154 C GLN A 10 -5.086 12.906 -1.746 1.00 0.00 C ATOM 155 O GLN A 10 -5.713 13.909 -1.992 1.00 0.00 O ATOM 156 CB GLN A 10 -3.115 12.881 -3.376 1.00 0.00 C ATOM 157 CG GLN A 10 -1.673 13.401 -3.567 1.00 0.00 C ATOM 158 CD GLN A 10 -1.240 13.638 -5.033 1.00 0.00 C ATOM 159 OE1 GLN A 10 -0.567 12.777 -5.610 1.00 0.00 O ATOM 160 NE2 GLN A 10 -1.571 14.851 -5.533 1.00 0.00 N ATOM 0 H GLN A 10 -2.464 11.171 -1.601 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.208 13.903 -1.521 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.181 11.853 -3.733 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.798 13.474 -3.984 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -1.567 14.337 -3.019 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -0.985 12.687 -3.114 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -2.133 15.496 -4.977 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -1.258 15.121 -6.466 1.00 0.00 H new ATOM 169 N GLY A 11 -5.671 11.781 -1.308 1.00 0.00 N ATOM 170 CA GLY A 11 -7.116 11.773 -1.080 1.00 0.00 C ATOM 171 C GLY A 11 -7.551 12.794 -0.008 1.00 0.00 C ATOM 172 O GLY A 11 -8.043 13.868 -0.305 1.00 0.00 O ATOM 0 H GLY A 11 -5.189 10.904 -1.113 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.629 11.993 -2.016 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.427 10.774 -0.773 1.00 0.00 H new ATOM 176 N ILE A 12 -7.349 12.413 1.262 1.00 0.00 N ATOM 177 CA ILE A 12 -7.833 13.265 2.353 1.00 0.00 C ATOM 178 C ILE A 12 -7.242 14.690 2.263 1.00 0.00 C ATOM 179 O ILE A 12 -7.872 15.690 2.579 1.00 0.00 O ATOM 180 CB ILE A 12 -7.594 12.597 3.734 1.00 0.00 C ATOM 181 CG1 ILE A 12 -6.162 12.710 4.309 1.00 0.00 C ATOM 182 CG2 ILE A 12 -8.077 11.142 3.738 1.00 0.00 C ATOM 183 CD1 ILE A 12 -5.098 11.920 3.543 1.00 0.00 C ATOM 0 H ILE A 12 -6.874 11.557 1.550 1.00 0.00 H new ATOM 0 HA ILE A 12 -8.912 13.376 2.244 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.201 13.189 4.419 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.873 13.761 4.324 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -6.173 12.368 5.344 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.896 10.701 4.718 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -9.144 11.112 3.518 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.535 10.576 2.980 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -4.128 12.060 4.019 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -5.356 10.861 3.550 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -5.052 12.276 2.514 1.00 0.00 H new ATOM 195 N HIS A 13 -5.974 14.696 1.801 1.00 0.00 N ATOM 196 CA HIS A 13 -5.241 15.944 1.694 1.00 0.00 C ATOM 197 C HIS A 13 -5.932 16.886 0.708 1.00 0.00 C ATOM 198 O HIS A 13 -6.278 17.998 1.065 1.00 0.00 O ATOM 199 CB HIS A 13 -3.812 15.619 1.257 1.00 0.00 C ATOM 200 CG HIS A 13 -2.901 16.815 1.129 1.00 0.00 C ATOM 201 ND1 HIS A 13 -1.746 16.712 0.447 1.00 0.00 N ATOM 202 CD2 HIS A 13 -3.007 18.117 1.644 1.00 0.00 C ATOM 203 CE1 HIS A 13 -1.148 17.910 0.538 1.00 0.00 C ATOM 204 NE2 HIS A 13 -1.887 18.776 1.253 1.00 0.00 N ATOM 0 H HIS A 13 -5.460 13.866 1.507 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.216 16.456 2.656 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.377 14.924 1.975 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.849 15.104 0.297 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -3.819 18.515 2.234 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -0.193 18.148 0.093 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -1.650 19.746 1.462 1.00 0.00 H new ATOM 212 N GLU A 14 -6.076 16.400 -0.544 1.00 0.00 N ATOM 213 CA GLU A 14 -6.685 17.284 -1.532 1.00 0.00 C ATOM 214 C GLU A 14 -8.134 17.633 -1.119 1.00 0.00 C ATOM 215 O GLU A 14 -8.568 18.769 -1.212 1.00 0.00 O ATOM 216 CB GLU A 14 -6.602 16.642 -2.920 1.00 0.00 C ATOM 217 CG GLU A 14 -6.600 17.675 -4.059 1.00 0.00 C ATOM 218 CD GLU A 14 -7.115 17.010 -5.347 1.00 0.00 C ATOM 219 OE1 GLU A 14 -8.332 17.006 -5.525 1.00 0.00 O ATOM 220 OE2 GLU A 14 -6.293 16.503 -6.123 1.00 0.00 O1- ATOM 0 H GLU A 14 -5.800 15.473 -0.868 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.137 18.225 -1.577 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.696 16.039 -2.982 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.446 15.965 -3.052 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -7.231 18.524 -3.797 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.593 18.062 -4.213 1.00 0.00 H new ATOM 227 N ALA A 15 -8.835 16.616 -0.574 1.00 0.00 N ATOM 228 CA ALA A 15 -10.189 16.847 -0.079 1.00 0.00 C ATOM 229 C ALA A 15 -10.236 18.042 0.899 1.00 0.00 C ATOM 230 O ALA A 15 -10.765 19.100 0.588 1.00 0.00 O ATOM 231 CB ALA A 15 -10.738 15.569 0.566 1.00 0.00 C ATOM 0 H ALA A 15 -8.492 15.661 -0.472 1.00 0.00 H new ATOM 0 HA ALA A 15 -10.827 17.105 -0.925 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.748 15.751 0.932 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.759 14.768 -0.173 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.098 15.277 1.398 1.00 0.00 H new ATOM 237 N ILE A 16 -9.645 17.835 2.095 1.00 0.00 N ATOM 238 CA ILE A 16 -9.629 18.911 3.093 1.00 0.00 C ATOM 239 C ILE A 16 -9.107 20.243 2.500 1.00 0.00 C ATOM 240 O ILE A 16 -9.486 21.328 2.910 1.00 0.00 O ATOM 241 CB ILE A 16 -8.828 18.523 4.357 1.00 0.00 C ATOM 242 CG1 ILE A 16 -7.306 18.460 4.092 1.00 0.00 C ATOM 243 CG2 ILE A 16 -9.399 17.236 4.983 1.00 0.00 C ATOM 244 CD1 ILE A 16 -6.453 18.069 5.296 1.00 0.00 C ATOM 0 H ILE A 16 -9.191 16.967 2.381 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.665 19.063 3.394 1.00 0.00 H new ATOM 0 HB ILE A 16 -8.949 19.315 5.096 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.122 17.746 3.289 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -6.975 19.435 3.733 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -8.823 16.977 5.872 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.441 17.397 5.260 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.337 16.422 4.261 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.402 18.053 5.008 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -6.599 18.795 6.096 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.748 17.080 5.645 1.00 0.00 H new ATOM 256 N LYS A 17 -8.177 20.079 1.534 1.00 0.00 N ATOM 257 CA LYS A 17 -7.550 21.251 0.947 1.00 0.00 C ATOM 258 C LYS A 17 -8.492 21.982 -0.023 1.00 0.00 C ATOM 259 O LYS A 17 -8.421 23.200 -0.106 1.00 0.00 O ATOM 260 CB LYS A 17 -6.208 20.897 0.289 1.00 0.00 C ATOM 261 CG LYS A 17 -5.376 22.106 -0.193 1.00 0.00 C ATOM 262 CD LYS A 17 -4.901 23.084 0.911 1.00 0.00 C ATOM 263 CE LYS A 17 -5.929 24.186 1.246 1.00 0.00 C ATOM 264 NZ LYS A 17 -5.400 25.484 1.690 1.00 0.00 N1+ ATOM 0 H LYS A 17 -7.863 19.181 1.166 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.339 21.947 1.759 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.612 20.326 1.000 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.400 20.245 -0.563 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.499 21.732 -0.721 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.969 22.665 -0.916 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.680 22.518 1.816 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.970 23.552 0.593 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.543 24.356 0.361 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.590 23.806 2.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.189 26.133 1.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.841 25.353 2.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.795 25.885 0.945 1.00 0.00 H new ATOM 278 N LEU A 18 -9.366 21.245 -0.724 1.00 0.00 N ATOM 279 CA LEU A 18 -10.310 21.879 -1.628 1.00 0.00 C ATOM 280 C LEU A 18 -11.438 22.484 -0.799 1.00 0.00 C ATOM 281 O LEU A 18 -11.746 23.661 -0.904 1.00 0.00 O ATOM 282 CB LEU A 18 -10.861 20.863 -2.646 1.00 0.00 C ATOM 283 CG LEU A 18 -9.873 20.440 -3.753 1.00 0.00 C ATOM 284 CD1 LEU A 18 -10.579 19.528 -4.769 1.00 0.00 C ATOM 285 CD2 LEU A 18 -9.226 21.639 -4.466 1.00 0.00 C ATOM 0 H LEU A 18 -9.432 20.228 -0.678 1.00 0.00 H new ATOM 0 HA LEU A 18 -9.808 22.663 -2.194 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -11.182 19.971 -2.108 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -11.748 21.288 -3.116 1.00 0.00 H new ATOM 0 HG LEU A 18 -9.065 19.892 -3.268 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -9.874 19.235 -5.546 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.951 18.638 -4.262 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -11.414 20.064 -5.220 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.541 21.279 -5.234 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -10.002 22.249 -4.929 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.676 22.240 -3.742 1.00 0.00 H new ATOM 297 N ILE A 19 -12.034 21.640 0.068 1.00 0.00 N ATOM 298 CA ILE A 19 -13.091 22.209 0.905 1.00 0.00 C ATOM 299 C ILE A 19 -12.562 23.424 1.688 1.00 0.00 C ATOM 300 O ILE A 19 -13.222 24.443 1.781 1.00 0.00 O ATOM 301 CB ILE A 19 -13.742 21.166 1.837 1.00 0.00 C ATOM 302 CG1 ILE A 19 -14.977 21.717 2.583 1.00 0.00 C ATOM 303 CG2 ILE A 19 -12.742 20.598 2.843 1.00 0.00 C ATOM 304 CD1 ILE A 19 -16.126 22.097 1.644 1.00 0.00 C ATOM 0 H ILE A 19 -11.823 20.651 0.198 1.00 0.00 H new ATOM 0 HA ILE A 19 -13.884 22.548 0.239 1.00 0.00 H new ATOM 0 HB ILE A 19 -14.079 20.362 1.183 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -15.329 20.969 3.293 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -14.684 22.593 3.162 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -13.241 19.868 3.480 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -11.924 20.115 2.309 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -12.347 21.406 3.459 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -16.963 22.477 2.229 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -15.789 22.867 0.950 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -16.444 21.218 1.084 1.00 0.00 H new ATOM 316 N ASN A 20 -11.333 23.302 2.211 1.00 0.00 N ATOM 317 CA ASN A 20 -10.817 24.438 2.970 1.00 0.00 C ATOM 318 C ASN A 20 -10.486 25.604 2.052 1.00 0.00 C ATOM 319 O ASN A 20 -10.680 26.747 2.425 1.00 0.00 O ATOM 320 CB ASN A 20 -9.561 24.122 3.788 1.00 0.00 C ATOM 321 CG ASN A 20 -9.925 23.356 5.055 1.00 0.00 C ATOM 322 OD1 ASN A 20 -10.934 23.604 5.699 1.00 0.00 O ATOM 323 ND2 ASN A 20 -9.012 22.456 5.406 1.00 0.00 N ATOM 0 H ASN A 20 -10.720 22.491 2.131 1.00 0.00 H new ATOM 0 HA ASN A 20 -11.620 24.693 3.662 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -8.868 23.533 3.187 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.049 25.048 4.051 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -9.130 21.918 6.265 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -8.194 22.303 4.817 1.00 0.00 H new ATOM 330 N ASN A 21 -9.941 25.315 0.860 1.00 0.00 N ATOM 331 CA ASN A 21 -9.627 26.465 0.008 1.00 0.00 C ATOM 332 C ASN A 21 -10.907 27.119 -0.550 1.00 0.00 C ATOM 333 O ASN A 21 -10.928 28.309 -0.799 1.00 0.00 O ATOM 334 CB ASN A 21 -8.653 26.094 -1.120 1.00 0.00 C ATOM 335 CG ASN A 21 -8.433 27.297 -2.053 1.00 0.00 C ATOM 336 OD1 ASN A 21 -9.139 27.491 -3.024 1.00 0.00 O ATOM 337 ND2 ASN A 21 -7.467 28.146 -1.694 1.00 0.00 N ATOM 0 H ASN A 21 -9.726 24.388 0.492 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.126 27.201 0.637 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.701 25.774 -0.697 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.048 25.252 -1.688 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.301 28.991 -2.241 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.895 27.950 -0.873 1.00 0.00 H new ATOM 344 N HIS A 22 -11.952 26.308 -0.701 1.00 0.00 N ATOM 345 CA HIS A 22 -13.195 26.734 -1.315 1.00 0.00 C ATOM 346 C HIS A 22 -13.944 27.618 -0.310 1.00 0.00 C ATOM 347 O HIS A 22 -14.308 28.750 -0.572 1.00 0.00 O ATOM 348 CB HIS A 22 -13.990 25.467 -1.710 1.00 0.00 C ATOM 349 CG HIS A 22 -15.337 25.814 -2.312 1.00 0.00 C ATOM 350 ND1 HIS A 22 -16.486 25.118 -2.116 1.00 0.00 N ATOM 351 CD2 HIS A 22 -15.625 26.897 -3.158 1.00 0.00 C ATOM 352 CE1 HIS A 22 -17.432 25.767 -2.814 1.00 0.00 C ATOM 353 NE2 HIS A 22 -16.940 26.842 -3.452 1.00 0.00 N ATOM 0 H HIS A 22 -11.954 25.334 -0.398 1.00 0.00 H new ATOM 0 HA HIS A 22 -13.036 27.323 -2.218 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -13.411 24.883 -2.426 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -14.135 24.840 -0.830 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -14.922 27.638 -3.509 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -18.467 25.461 -2.857 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -17.460 27.490 -4.044 1.00 0.00 H new ATOM 361 N VAL A 23 -14.115 27.021 0.881 1.00 0.00 N ATOM 362 CA VAL A 23 -14.863 27.750 1.900 1.00 0.00 C ATOM 363 C VAL A 23 -14.049 28.928 2.467 1.00 0.00 C ATOM 364 O VAL A 23 -14.585 29.756 3.180 1.00 0.00 O ATOM 365 CB VAL A 23 -15.297 26.821 3.052 1.00 0.00 C ATOM 366 CG1 VAL A 23 -16.074 25.597 2.542 1.00 0.00 C ATOM 367 CG2 VAL A 23 -14.118 26.429 3.959 1.00 0.00 C ATOM 0 H VAL A 23 -13.770 26.098 1.146 1.00 0.00 H new ATOM 0 HA VAL A 23 -15.754 28.145 1.411 1.00 0.00 H new ATOM 0 HB VAL A 23 -15.987 27.392 3.674 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -16.360 24.970 3.386 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -16.969 25.928 2.016 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -15.444 25.024 1.862 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -14.473 25.775 4.755 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -13.364 25.907 3.370 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -13.681 27.327 4.395 1.00 0.00 H new ATOM 377 N GLN A 24 -12.739 28.965 2.178 1.00 0.00 N ATOM 378 CA GLN A 24 -11.961 30.118 2.605 1.00 0.00 C ATOM 379 C GLN A 24 -12.403 31.367 1.829 1.00 0.00 C ATOM 380 CB GLN A 24 -10.470 29.772 2.447 1.00 0.00 C ATOM 381 CG GLN A 24 -9.885 29.169 3.732 1.00 0.00 C ATOM 382 CD GLN A 24 -9.585 30.286 4.730 1.00 0.00 C ATOM 383 OE1 GLN A 24 -9.072 31.332 4.370 1.00 0.00 O ATOM 384 NE2 GLN A 24 -9.913 30.011 5.995 1.00 0.00 N ATOM 0 H GLN A 24 -12.223 28.243 1.674 1.00 0.00 H new ATOM 0 HA GLN A 24 -12.132 30.355 3.655 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.346 29.067 1.625 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.914 30.671 2.182 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -10.589 28.459 4.166 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.974 28.616 3.504 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.340 29.114 6.228 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.736 30.697 6.728 1.00 0.00 H new TER 393 GLN A 24