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+ -157:sc= 0.11 (180deg=0.00397) USER MOD Single : A 3 ASN : amide:sc= -0.308 K(o=-0.31,f=-2) USER MOD Single : A 6 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000195) 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 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.765 X(o=-0.77,f=-1.1) USER MOD Single : A 21 ASN : amide:sc= -1.05 K(o=-1,f=-0.19) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.752 6.349 -3.315 1.00 0.00 N1+ ATOM 2 CA GLY A 1 6.584 5.014 -2.783 1.00 0.00 C ATOM 3 C GLY A 1 5.358 4.454 -3.473 1.00 0.00 C ATOM 4 O GLY A 1 5.239 4.657 -4.671 1.00 0.00 O ATOM 0 H1 GLY A 1 7.743 6.645 -3.204 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.500 6.355 -4.324 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.134 7.008 -2.800 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.462 4.399 -2.982 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.450 5.037 -1.702 1.00 0.00 H new ATOM 10 N LEU A 2 4.494 3.801 -2.684 1.00 0.00 N ATOM 11 CA LEU A 2 3.415 3.010 -3.255 1.00 0.00 C ATOM 12 C LEU A 2 2.230 3.888 -3.690 1.00 0.00 C ATOM 13 O LEU A 2 1.958 4.964 -3.162 1.00 0.00 O ATOM 14 CB LEU A 2 2.925 1.974 -2.225 1.00 0.00 C ATOM 15 CG LEU A 2 3.897 0.802 -1.991 1.00 0.00 C ATOM 16 CD1 LEU A 2 5.073 1.162 -1.069 1.00 0.00 C ATOM 17 CD2 LEU A 2 3.138 -0.401 -1.416 1.00 0.00 C ATOM 0 H LEU A 2 4.526 3.809 -1.665 1.00 0.00 H new ATOM 0 HA LEU A 2 3.809 2.508 -4.138 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.748 2.479 -1.275 1.00 0.00 H new ATOM 0 HB3 LEU A 2 1.967 1.575 -2.557 1.00 0.00 H new ATOM 0 HG LEU A 2 4.323 0.553 -2.963 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.719 0.292 -0.946 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.644 1.979 -1.510 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.691 1.471 -0.096 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.832 -1.225 -1.253 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.678 -0.122 -0.468 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.364 -0.712 -2.117 1.00 0.00 H new ATOM 29 N ASN A 3 1.518 3.275 -4.655 1.00 0.00 N ATOM 30 CA ASN A 3 0.327 3.888 -5.240 1.00 0.00 C ATOM 31 C ASN A 3 -0.749 4.099 -4.162 1.00 0.00 C ATOM 32 O ASN A 3 -1.385 5.137 -4.098 1.00 0.00 O ATOM 33 CB ASN A 3 -0.256 3.055 -6.413 1.00 0.00 C ATOM 34 CG ASN A 3 0.817 2.576 -7.413 1.00 0.00 C ATOM 35 OD1 ASN A 3 1.944 3.040 -7.372 1.00 0.00 O ATOM 36 ND2 ASN A 3 0.405 1.629 -8.262 1.00 0.00 N ATOM 0 H ASN A 3 1.752 2.360 -5.040 1.00 0.00 H new ATOM 0 HA ASN A 3 0.634 4.852 -5.647 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -0.779 2.188 -6.009 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -0.995 3.655 -6.944 1.00 0.00 H new ATOM 0 HD21 ASN A 3 1.055 1.238 -8.944 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -0.559 1.297 -8.227 1.00 0.00 H new ATOM 43 N ALA A 4 -0.912 3.064 -3.309 1.00 0.00 N ATOM 44 CA ALA A 4 -1.888 3.138 -2.220 1.00 0.00 C ATOM 45 C ALA A 4 -1.637 4.366 -1.315 1.00 0.00 C ATOM 46 O ALA A 4 -2.437 5.291 -1.224 1.00 0.00 O ATOM 47 CB ALA A 4 -1.823 1.832 -1.414 1.00 0.00 C ATOM 0 H ALA A 4 -0.389 2.189 -3.357 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.886 3.260 -2.640 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -2.545 1.872 -0.598 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.058 0.990 -2.066 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.820 1.706 -1.005 1.00 0.00 H new ATOM 53 N LEU A 5 -0.447 4.304 -0.677 1.00 0.00 N ATOM 54 CA LEU A 5 -0.059 5.381 0.228 1.00 0.00 C ATOM 55 C LEU A 5 -0.234 6.749 -0.442 1.00 0.00 C ATOM 56 O LEU A 5 -0.824 7.646 0.135 1.00 0.00 O ATOM 57 CB LEU A 5 1.368 5.174 0.764 1.00 0.00 C ATOM 58 CG LEU A 5 1.762 6.166 1.885 1.00 0.00 C ATOM 59 CD1 LEU A 5 2.750 5.519 2.859 1.00 0.00 C ATOM 60 CD2 LEU A 5 2.362 7.481 1.356 1.00 0.00 C ATOM 0 H LEU A 5 0.230 3.547 -0.772 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.725 5.357 1.090 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.460 4.156 1.143 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.074 5.272 -0.061 1.00 0.00 H new ATOM 0 HG LEU A 5 0.833 6.415 2.398 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.013 6.234 3.639 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.291 4.640 3.312 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.650 5.222 2.321 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.615 8.129 2.195 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.262 7.265 0.780 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.634 7.982 0.717 1.00 0.00 H new ATOM 72 N LYS A 6 0.270 6.877 -1.683 1.00 0.00 N ATOM 73 CA LYS A 6 0.098 8.167 -2.367 1.00 0.00 C ATOM 74 C LYS A 6 -1.404 8.576 -2.496 1.00 0.00 C ATOM 75 O LYS A 6 -1.783 9.713 -2.268 1.00 0.00 O ATOM 76 CB LYS A 6 0.818 8.132 -3.737 1.00 0.00 C ATOM 77 CG LYS A 6 1.993 9.122 -3.810 1.00 0.00 C ATOM 78 CD LYS A 6 3.230 8.697 -3.003 1.00 0.00 C ATOM 79 CE LYS A 6 4.136 9.895 -2.647 1.00 0.00 C ATOM 80 NZ LYS A 6 4.550 10.750 -3.773 1.00 0.00 N1+ ATOM 0 H LYS A 6 0.768 6.155 -2.203 1.00 0.00 H new ATOM 0 HA LYS A 6 0.559 8.943 -1.756 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.185 7.123 -3.925 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.102 8.363 -4.526 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.281 9.250 -4.854 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.656 10.095 -3.451 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.911 8.201 -2.087 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.803 7.969 -3.577 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.614 10.516 -1.918 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.032 9.514 -2.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.167 11.510 -3.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.067 10.178 -4.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.708 11.166 -4.221 1.00 0.00 H new ATOM 94 N LYS A 7 -2.178 7.534 -2.866 1.00 0.00 N ATOM 95 CA LYS A 7 -3.603 7.712 -3.123 1.00 0.00 C ATOM 96 C LYS A 7 -4.298 8.312 -1.895 1.00 0.00 C ATOM 97 O LYS A 7 -4.751 9.439 -1.937 1.00 0.00 O ATOM 98 CB LYS A 7 -4.214 6.380 -3.612 1.00 0.00 C ATOM 99 CG LYS A 7 -5.696 6.463 -4.015 1.00 0.00 C ATOM 100 CD LYS A 7 -6.660 5.999 -2.911 1.00 0.00 C ATOM 101 CE LYS A 7 -6.732 4.469 -2.782 1.00 0.00 C ATOM 102 NZ LYS A 7 -7.775 3.934 -3.656 1.00 0.00 N1+ ATOM 0 H LYS A 7 -1.838 6.580 -2.989 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.759 8.433 -3.926 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.638 6.024 -4.466 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.107 5.636 -2.823 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.934 7.492 -4.285 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.857 5.855 -4.905 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.344 6.424 -1.958 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.657 6.388 -3.119 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.769 4.030 -3.043 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.938 4.194 -1.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.812 2.899 -3.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -8.694 4.340 -3.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.561 4.181 -4.643 1.00 0.00 H new ATOM 116 N VAL A 8 -4.344 7.517 -0.796 1.00 0.00 N ATOM 117 CA VAL A 8 -5.003 7.996 0.418 1.00 0.00 C ATOM 118 C VAL A 8 -4.510 9.408 0.790 1.00 0.00 C ATOM 119 O VAL A 8 -5.284 10.300 1.077 1.00 0.00 O ATOM 120 CB VAL A 8 -4.801 6.959 1.554 1.00 0.00 C ATOM 121 CG1 VAL A 8 -3.330 6.598 1.822 1.00 0.00 C ATOM 122 CG2 VAL A 8 -5.480 7.378 2.865 1.00 0.00 C ATOM 0 H VAL A 8 -3.946 6.580 -0.736 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.075 8.091 0.247 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.289 6.060 1.177 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.276 5.868 2.630 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.889 6.174 0.920 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -2.781 7.496 2.107 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -5.306 6.616 3.625 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -5.065 8.328 3.202 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -6.552 7.488 2.701 1.00 0.00 H new ATOM 132 N PHE A 9 -3.161 9.520 0.735 1.00 0.00 N ATOM 133 CA PHE A 9 -2.511 10.765 1.144 1.00 0.00 C ATOM 134 C PHE A 9 -3.115 11.976 0.409 1.00 0.00 C ATOM 135 O PHE A 9 -3.661 12.878 1.010 1.00 0.00 O ATOM 136 CB PHE A 9 -0.986 10.657 0.935 1.00 0.00 C ATOM 137 CG PHE A 9 -0.238 11.840 1.497 1.00 0.00 C ATOM 138 CD1 PHE A 9 -0.303 12.135 2.857 1.00 0.00 C ATOM 139 CD2 PHE A 9 0.528 12.661 0.669 1.00 0.00 C ATOM 140 CE1 PHE A 9 0.399 13.211 3.386 1.00 0.00 C ATOM 141 CE2 PHE A 9 1.232 13.737 1.196 1.00 0.00 C ATOM 142 CZ PHE A 9 1.172 14.008 2.556 1.00 0.00 C ATOM 0 H PHE A 9 -2.529 8.784 0.421 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.692 10.925 2.207 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.622 9.744 1.407 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.774 10.571 -0.131 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.906 11.520 3.508 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.574 12.459 -0.391 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.342 13.426 4.443 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.826 14.363 0.547 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.727 14.839 2.967 1.00 0.00 H new ATOM 152 N GLN A 10 -3.017 11.923 -0.925 1.00 0.00 N ATOM 153 CA GLN A 10 -3.546 12.997 -1.747 1.00 0.00 C ATOM 154 C GLN A 10 -5.079 13.043 -1.639 1.00 0.00 C ATOM 155 O GLN A 10 -5.659 14.083 -1.835 1.00 0.00 O ATOM 156 CB GLN A 10 -3.031 12.882 -3.201 1.00 0.00 C ATOM 157 CG GLN A 10 -1.488 12.975 -3.256 1.00 0.00 C ATOM 158 CD GLN A 10 -0.881 13.118 -4.666 1.00 0.00 C ATOM 159 OE1 GLN A 10 -0.512 12.125 -5.296 1.00 0.00 O ATOM 160 NE2 GLN A 10 -0.716 14.377 -5.079 1.00 0.00 N ATOM 0 H GLN A 10 -2.583 11.159 -1.443 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.180 13.954 -1.376 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.357 11.935 -3.631 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.468 13.675 -3.808 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -1.171 13.827 -2.655 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -1.071 12.083 -2.789 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -1.048 15.150 -4.503 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -0.258 14.565 -5.971 1.00 0.00 H new ATOM 169 N GLY A 11 -5.703 11.907 -1.295 1.00 0.00 N ATOM 170 CA GLY A 11 -7.153 11.874 -1.148 1.00 0.00 C ATOM 171 C GLY A 11 -7.633 12.819 -0.040 1.00 0.00 C ATOM 172 O GLY A 11 -8.148 13.901 -0.280 1.00 0.00 O ATOM 0 H GLY A 11 -5.232 11.020 -1.118 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.621 12.153 -2.092 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.473 10.857 -0.922 1.00 0.00 H new ATOM 176 N ILE A 12 -7.448 12.368 1.209 1.00 0.00 N ATOM 177 CA ILE A 12 -7.932 13.195 2.314 1.00 0.00 C ATOM 178 C ILE A 12 -7.297 14.595 2.276 1.00 0.00 C ATOM 179 O ILE A 12 -7.922 15.581 2.641 1.00 0.00 O ATOM 180 CB ILE A 12 -7.748 12.509 3.690 1.00 0.00 C ATOM 181 CG1 ILE A 12 -6.345 12.631 4.324 1.00 0.00 C ATOM 182 CG2 ILE A 12 -8.227 11.054 3.650 1.00 0.00 C ATOM 183 CD1 ILE A 12 -5.251 11.861 3.582 1.00 0.00 C ATOM 0 H ILE A 12 -6.996 11.491 1.467 1.00 0.00 H new ATOM 0 HA ILE A 12 -9.007 13.317 2.179 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.386 13.081 4.364 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -6.068 13.684 4.365 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -6.391 12.273 5.353 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.086 10.597 4.630 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -9.284 11.026 3.386 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.652 10.502 2.906 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -4.298 12.000 4.093 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -5.501 10.800 3.563 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -5.173 12.233 2.561 1.00 0.00 H new ATOM 195 N HIS A 13 -6.020 14.599 1.825 1.00 0.00 N ATOM 196 CA HIS A 13 -5.283 15.861 1.780 1.00 0.00 C ATOM 197 C HIS A 13 -5.983 16.861 0.852 1.00 0.00 C ATOM 198 O HIS A 13 -6.421 17.920 1.272 1.00 0.00 O ATOM 199 CB HIS A 13 -3.832 15.605 1.346 1.00 0.00 C ATOM 200 CG HIS A 13 -2.995 16.865 1.343 1.00 0.00 C ATOM 201 ND1 HIS A 13 -2.513 17.442 2.462 1.00 0.00 N ATOM 202 CD2 HIS A 13 -2.546 17.599 0.244 1.00 0.00 C ATOM 203 CE1 HIS A 13 -1.796 18.493 2.061 1.00 0.00 C ATOM 204 NE2 HIS A 13 -1.796 18.613 0.715 1.00 0.00 N ATOM 0 H HIS A 13 -5.507 13.778 1.503 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.264 16.300 2.777 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.380 14.874 2.016 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.827 15.168 0.348 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -2.761 17.392 -0.794 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -1.279 19.165 2.730 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -1.322 19.329 0.165 1.00 0.00 H new ATOM 212 N GLU A 14 -6.050 16.459 -0.425 1.00 0.00 N ATOM 213 CA GLU A 14 -6.617 17.342 -1.424 1.00 0.00 C ATOM 214 C GLU A 14 -8.081 17.662 -1.082 1.00 0.00 C ATOM 215 O GLU A 14 -8.521 18.791 -1.184 1.00 0.00 O ATOM 216 CB GLU A 14 -6.479 16.727 -2.815 1.00 0.00 C ATOM 217 CG GLU A 14 -6.499 17.807 -3.906 1.00 0.00 C ATOM 218 CD GLU A 14 -7.130 17.251 -5.176 1.00 0.00 C ATOM 219 OE1 GLU A 14 -8.297 16.881 -5.100 1.00 0.00 O ATOM 220 OE2 GLU A 14 -6.455 17.207 -6.198 1.00 0.00 O1- ATOM 0 H GLU A 14 -5.727 15.556 -0.772 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.066 18.283 -1.425 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.548 16.163 -2.875 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.291 16.020 -2.985 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -7.061 18.675 -3.560 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.484 18.146 -4.113 1.00 0.00 H new ATOM 227 N ALA A 15 -8.798 16.632 -0.586 1.00 0.00 N ATOM 228 CA ALA A 15 -10.179 16.836 -0.166 1.00 0.00 C ATOM 229 C ALA A 15 -10.289 17.981 0.848 1.00 0.00 C ATOM 230 O ALA A 15 -10.936 18.983 0.593 1.00 0.00 O ATOM 231 CB ALA A 15 -10.762 15.546 0.419 1.00 0.00 C ATOM 0 H ALA A 15 -8.447 15.681 -0.473 1.00 0.00 H new ATOM 0 HA ALA A 15 -10.757 17.111 -1.048 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.793 15.719 0.726 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.736 14.760 -0.336 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.173 15.239 1.283 1.00 0.00 H new ATOM 237 N ILE A 16 -9.629 17.789 2.010 1.00 0.00 N ATOM 238 CA ILE A 16 -9.669 18.832 3.036 1.00 0.00 C ATOM 239 C ILE A 16 -9.114 20.164 2.511 1.00 0.00 C ATOM 240 O ILE A 16 -9.467 21.226 2.994 1.00 0.00 O ATOM 241 CB ILE A 16 -8.939 18.425 4.338 1.00 0.00 C ATOM 242 CG1 ILE A 16 -7.409 18.330 4.152 1.00 0.00 C ATOM 243 CG2 ILE A 16 -9.563 17.149 4.923 1.00 0.00 C ATOM 244 CD1 ILE A 16 -6.611 17.964 5.398 1.00 0.00 C ATOM 0 H ILE A 16 -9.087 16.958 2.248 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.722 18.964 3.283 1.00 0.00 H new ATOM 0 HB ILE A 16 -9.081 19.219 5.071 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.201 17.589 3.380 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.047 19.288 3.780 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -9.039 16.875 5.839 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.615 17.328 5.146 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.478 16.338 4.200 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.550 17.926 5.152 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -6.778 18.715 6.170 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.934 16.989 5.764 1.00 0.00 H new ATOM 256 N LYS A 17 -8.182 20.072 1.552 1.00 0.00 N ATOM 257 CA LYS A 17 -7.584 21.272 0.989 1.00 0.00 C ATOM 258 C LYS A 17 -8.548 22.007 0.044 1.00 0.00 C ATOM 259 O LYS A 17 -8.534 23.222 0.029 1.00 0.00 O ATOM 260 CB LYS A 17 -6.245 20.948 0.299 1.00 0.00 C ATOM 261 CG LYS A 17 -5.070 20.684 1.264 1.00 0.00 C ATOM 262 CD LYS A 17 -4.624 21.951 2.015 1.00 0.00 C ATOM 263 CE LYS A 17 -5.255 22.086 3.411 1.00 0.00 C ATOM 264 NZ LYS A 17 -5.611 23.485 3.667 1.00 0.00 N1+ ATOM 0 H LYS A 17 -7.837 19.195 1.162 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.377 21.953 1.814 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.381 20.072 -0.335 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.980 21.777 -0.357 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.362 19.922 1.986 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.226 20.283 0.702 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.539 21.943 2.114 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.883 22.827 1.421 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.143 21.458 3.480 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.556 21.735 4.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.037 23.568 4.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.756 24.075 3.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.293 23.806 2.951 1.00 0.00 H new ATOM 278 N LEU A 18 -9.346 21.259 -0.724 1.00 0.00 N ATOM 279 CA LEU A 18 -10.250 21.910 -1.663 1.00 0.00 C ATOM 280 C LEU A 18 -11.414 22.518 -0.882 1.00 0.00 C ATOM 281 O LEU A 18 -11.741 23.684 -1.029 1.00 0.00 O ATOM 282 CB LEU A 18 -10.745 20.905 -2.718 1.00 0.00 C ATOM 283 CG LEU A 18 -9.689 20.509 -3.768 1.00 0.00 C ATOM 284 CD1 LEU A 18 -10.278 19.491 -4.755 1.00 0.00 C ATOM 285 CD2 LEU A 18 -9.125 21.722 -4.528 1.00 0.00 C ATOM 0 H LEU A 18 -9.383 20.240 -0.714 1.00 0.00 H new ATOM 0 HA LEU A 18 -9.726 22.704 -2.195 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -11.089 20.004 -2.210 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -11.607 21.331 -3.231 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.857 20.056 -3.229 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -9.522 19.219 -5.492 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.594 18.599 -4.213 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -11.137 19.931 -5.262 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.386 21.385 -5.255 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -9.935 22.235 -5.046 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.654 22.407 -3.823 1.00 0.00 H new ATOM 297 N ILE A 19 -11.991 21.663 -0.004 1.00 0.00 N ATOM 298 CA ILE A 19 -13.092 22.215 0.792 1.00 0.00 C ATOM 299 C ILE A 19 -12.620 23.453 1.576 1.00 0.00 C ATOM 300 O ILE A 19 -13.271 24.482 1.580 1.00 0.00 O ATOM 301 CB ILE A 19 -13.751 21.172 1.722 1.00 0.00 C ATOM 302 CG1 ILE A 19 -15.023 21.705 2.420 1.00 0.00 C ATOM 303 CG2 ILE A 19 -12.770 20.650 2.775 1.00 0.00 C ATOM 304 CD1 ILE A 19 -16.160 22.066 1.457 1.00 0.00 C ATOM 0 H ILE A 19 -11.741 20.687 0.158 1.00 0.00 H new ATOM 0 HA ILE A 19 -13.869 22.520 0.091 1.00 0.00 H new ATOM 0 HB ILE A 19 -14.047 20.350 1.071 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -15.381 20.953 3.123 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -14.762 22.588 3.004 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -13.272 19.919 3.409 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -11.921 20.179 2.280 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -12.418 21.480 3.387 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -17.016 22.432 2.025 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -15.822 22.842 0.770 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -16.452 21.182 0.891 1.00 0.00 H new ATOM 316 N ASN A 20 -11.436 23.322 2.209 1.00 0.00 N ATOM 317 CA ASN A 20 -10.945 24.443 3.011 1.00 0.00 C ATOM 318 C ASN A 20 -10.643 25.651 2.120 1.00 0.00 C ATOM 319 O ASN A 20 -10.960 26.773 2.459 1.00 0.00 O ATOM 320 CB ASN A 20 -9.680 24.096 3.819 1.00 0.00 C ATOM 321 CG ASN A 20 -10.018 23.298 5.088 1.00 0.00 C ATOM 322 OD1 ASN A 20 -11.005 23.548 5.760 1.00 0.00 O ATOM 323 ND2 ASN A 20 -9.114 22.373 5.417 1.00 0.00 N ATOM 0 H ASN A 20 -10.836 22.497 2.181 1.00 0.00 H new ATOM 0 HA ASN A 20 -11.741 24.679 3.717 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -8.998 23.518 3.196 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.160 25.014 4.094 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -9.229 21.829 6.272 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -8.308 22.210 4.813 1.00 0.00 H new ATOM 330 N ASN A 21 -9.995 25.375 0.981 1.00 0.00 N ATOM 331 CA ASN A 21 -9.618 26.494 0.117 1.00 0.00 C ATOM 332 C ASN A 21 -10.859 27.118 -0.544 1.00 0.00 C ATOM 333 O ASN A 21 -10.847 28.267 -0.938 1.00 0.00 O ATOM 334 CB ASN A 21 -8.606 26.045 -0.956 1.00 0.00 C ATOM 335 CG ASN A 21 -8.068 27.264 -1.728 1.00 0.00 C ATOM 336 OD1 ASN A 21 -7.043 27.822 -1.368 1.00 0.00 O ATOM 337 ND2 ASN A 21 -8.869 27.729 -2.691 1.00 0.00 N ATOM 0 H ASN A 21 -9.735 24.445 0.652 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.143 27.251 0.740 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.780 25.511 -0.486 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.083 25.350 -1.647 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.637 28.598 -3.172 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -9.712 27.215 -2.945 1.00 0.00 H new ATOM 344 N HIS A 22 -11.916 26.319 -0.681 1.00 0.00 N ATOM 345 CA HIS A 22 -13.114 26.785 -1.369 1.00 0.00 C ATOM 346 C HIS A 22 -13.943 27.667 -0.424 1.00 0.00 C ATOM 347 O HIS A 22 -14.496 28.677 -0.813 1.00 0.00 O ATOM 348 CB HIS A 22 -13.897 25.552 -1.848 1.00 0.00 C ATOM 349 CG HIS A 22 -15.196 25.942 -2.520 1.00 0.00 C ATOM 350 ND1 HIS A 22 -16.410 25.517 -2.106 1.00 0.00 N ATOM 351 CD2 HIS A 22 -15.387 26.759 -3.638 1.00 0.00 C ATOM 352 CE1 HIS A 22 -17.298 26.055 -2.941 1.00 0.00 C ATOM 353 NE2 HIS A 22 -16.711 26.818 -3.891 1.00 0.00 N ATOM 0 H HIS A 22 -11.966 25.362 -0.331 1.00 0.00 H new ATOM 0 HA HIS A 22 -12.860 27.396 -2.235 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -13.284 24.979 -2.544 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -14.107 24.902 -0.999 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -14.611 27.256 -4.201 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -18.364 25.900 -2.868 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -17.173 27.331 -4.642 1.00 0.00 H new ATOM 361 N VAL A 23 -14.001 27.200 0.834 1.00 0.00 N ATOM 362 CA VAL A 23 -14.826 27.913 1.804 1.00 0.00 C ATOM 363 C VAL A 23 -14.072 29.083 2.480 1.00 0.00 C ATOM 364 O VAL A 23 -14.598 29.648 3.426 1.00 0.00 O ATOM 365 CB VAL A 23 -15.305 26.940 2.909 1.00 0.00 C ATOM 366 CG1 VAL A 23 -16.076 25.733 2.350 1.00 0.00 C ATOM 367 CG2 VAL A 23 -14.153 26.495 3.829 1.00 0.00 C ATOM 0 H VAL A 23 -13.513 26.376 1.184 1.00 0.00 H new ATOM 0 HA VAL A 23 -15.671 28.323 1.251 1.00 0.00 H new ATOM 0 HB VAL A 23 -16.010 27.505 3.518 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -16.386 25.087 3.171 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -16.957 26.082 1.811 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -15.433 25.173 1.671 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -14.536 25.814 4.588 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -13.391 25.988 3.238 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -13.716 27.368 4.313 1.00 0.00 H new ATOM 377 N GLN A 24 -12.814 29.324 2.053 1.00 0.00 N ATOM 378 CA GLN A 24 -11.977 30.328 2.705 1.00 0.00 C ATOM 379 C GLN A 24 -12.205 31.722 2.062 1.00 0.00 C ATOM 380 CB GLN A 24 -10.492 29.899 2.669 1.00 0.00 C ATOM 381 CG GLN A 24 -9.557 31.055 3.076 1.00 0.00 C ATOM 382 CD GLN A 24 -8.102 30.668 3.334 1.00 0.00 C ATOM 383 OE1 GLN A 24 -7.755 29.545 3.686 1.00 0.00 O ATOM 384 NE2 GLN A 24 -7.249 31.674 3.126 1.00 0.00 N ATOM 0 H GLN A 24 -12.370 28.841 1.272 1.00 0.00 H new ATOM 0 HA GLN A 24 -12.262 30.407 3.754 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.340 29.054 3.341 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.235 29.559 1.666 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.579 31.810 2.290 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.956 31.521 3.977 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.598 32.587 2.834 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -6.248 31.530 3.259 1.00 0.00 H new TER 393 GLN A 24