USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 188 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 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 160:sc= -0.0192 (180deg=-0.227) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.417 X(o=-0.42,f=-0.016) 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= -0.235 K(o=-0.24,f=-0.78) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) 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=-0.034) USER MOD ----------------------------------------------------------------- ATOM 29 N ASN A 3 1.430 3.196 -4.750 1.00 0.00 N ATOM 30 CA ASN A 3 0.364 4.111 -5.156 1.00 0.00 C ATOM 31 C ASN A 3 -0.716 4.244 -4.075 1.00 0.00 C ATOM 32 O ASN A 3 -1.431 5.227 -4.028 1.00 0.00 O ATOM 33 CB ASN A 3 -0.250 3.628 -6.477 1.00 0.00 C ATOM 34 CG ASN A 3 0.777 3.824 -7.597 1.00 0.00 C ATOM 35 OD1 ASN A 3 1.641 2.992 -7.837 1.00 0.00 O ATOM 36 ND2 ASN A 3 0.672 5.019 -8.194 1.00 0.00 N ATOM 0 HA ASN A 3 0.799 5.100 -5.297 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -0.531 2.577 -6.401 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -1.160 4.186 -6.697 1.00 0.00 H new ATOM 0 HD21 ASN A 3 1.346 5.293 -8.909 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -0.082 5.655 -7.933 1.00 0.00 H new ATOM 43 N ALA A 4 -0.809 3.207 -3.217 1.00 0.00 N ATOM 44 CA ALA A 4 -1.806 3.189 -2.144 1.00 0.00 C ATOM 45 C ALA A 4 -1.592 4.376 -1.197 1.00 0.00 C ATOM 46 O ALA A 4 -2.402 5.283 -1.108 1.00 0.00 O ATOM 47 CB ALA A 4 -1.744 1.867 -1.363 1.00 0.00 C ATOM 0 H ALA A 4 -0.209 2.383 -3.251 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.794 3.274 -2.596 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -2.493 1.877 -0.571 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.941 1.035 -2.039 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.753 1.750 -0.924 1.00 0.00 H new ATOM 53 N LEU A 5 -0.413 4.326 -0.538 1.00 0.00 N ATOM 54 CA LEU A 5 -0.082 5.375 0.421 1.00 0.00 C ATOM 55 C LEU A 5 -0.227 6.735 -0.250 1.00 0.00 C ATOM 56 O LEU A 5 -0.820 7.648 0.296 1.00 0.00 O ATOM 57 CB LEU A 5 1.327 5.179 1.010 1.00 0.00 C ATOM 58 CG LEU A 5 1.605 6.034 2.272 1.00 0.00 C ATOM 59 CD1 LEU A 5 2.687 5.373 3.134 1.00 0.00 C ATOM 60 CD2 LEU A 5 2.017 7.485 1.963 1.00 0.00 C ATOM 0 H LEU A 5 0.292 3.598 -0.652 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.777 5.320 1.259 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.463 4.127 1.259 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.066 5.424 0.247 1.00 0.00 H new ATOM 0 HG LEU A 5 0.659 6.082 2.812 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.872 5.984 4.017 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.352 4.382 3.442 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.607 5.282 2.556 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.194 8.019 2.896 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.929 7.485 1.366 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.220 7.979 1.408 1.00 0.00 H new ATOM 72 N LYS A 6 0.297 6.821 -1.485 1.00 0.00 N ATOM 73 CA LYS A 6 0.149 8.098 -2.170 1.00 0.00 C ATOM 74 C LYS A 6 -1.320 8.531 -2.369 1.00 0.00 C ATOM 75 O LYS A 6 -1.621 9.691 -2.188 1.00 0.00 O ATOM 76 CB LYS A 6 0.910 8.075 -3.498 1.00 0.00 C ATOM 77 CG LYS A 6 2.423 7.997 -3.281 1.00 0.00 C ATOM 78 CD LYS A 6 2.953 9.159 -2.420 1.00 0.00 C ATOM 79 CE LYS A 6 4.350 9.624 -2.830 1.00 0.00 C ATOM 80 NZ LYS A 6 4.307 10.282 -4.139 1.00 0.00 N1+ ATOM 0 H LYS A 6 0.787 6.082 -1.990 1.00 0.00 H new ATOM 0 HA LYS A 6 0.585 8.855 -1.518 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.583 7.221 -4.090 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.670 8.971 -4.071 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.670 7.050 -2.801 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.927 8.005 -4.247 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.262 9.999 -2.490 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.972 8.849 -1.375 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.745 10.313 -2.083 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.028 8.771 -2.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.151 10.878 -4.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.285 9.562 -4.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.454 10.874 -4.202 1.00 0.00 H new ATOM 94 N LYS A 7 -2.163 7.548 -2.754 1.00 0.00 N ATOM 95 CA LYS A 7 -3.584 7.764 -3.049 1.00 0.00 C ATOM 96 C LYS A 7 -4.311 8.340 -1.825 1.00 0.00 C ATOM 97 O LYS A 7 -4.875 9.415 -1.870 1.00 0.00 O ATOM 98 CB LYS A 7 -4.255 6.440 -3.489 1.00 0.00 C ATOM 99 CG LYS A 7 -5.745 6.568 -3.887 1.00 0.00 C ATOM 100 CD LYS A 7 -6.569 5.269 -3.736 1.00 0.00 C ATOM 101 CE LYS A 7 -5.995 4.113 -4.567 1.00 0.00 C ATOM 102 NZ LYS A 7 -6.852 2.946 -4.870 1.00 0.00 N1+ ATOM 0 H LYS A 7 -1.868 6.578 -2.868 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.655 8.482 -3.866 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.701 6.032 -4.335 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.171 5.719 -2.676 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.204 7.346 -3.277 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.803 6.900 -4.924 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.597 4.979 -2.686 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.598 5.457 -4.042 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.658 4.528 -5.517 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.110 3.744 -4.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.315 2.259 -5.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.157 2.499 -3.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.688 3.258 -5.405 1.00 0.00 H new ATOM 116 N VAL A 8 -4.281 7.550 -0.734 1.00 0.00 N ATOM 117 CA VAL A 8 -4.973 7.990 0.475 1.00 0.00 C ATOM 118 C VAL A 8 -4.474 9.380 0.894 1.00 0.00 C ATOM 119 O VAL A 8 -5.252 10.260 1.216 1.00 0.00 O ATOM 120 CB VAL A 8 -4.813 6.942 1.596 1.00 0.00 C ATOM 121 CG1 VAL A 8 -3.351 6.599 1.909 1.00 0.00 C ATOM 122 CG2 VAL A 8 -5.539 7.352 2.885 1.00 0.00 C ATOM 0 H VAL A 8 -3.808 6.649 -0.670 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.040 8.079 0.272 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.282 6.041 1.201 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.314 5.857 2.706 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.872 6.197 1.016 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -2.826 7.500 2.228 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -5.397 6.582 3.643 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -5.133 8.297 3.246 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -6.604 7.468 2.682 1.00 0.00 H new ATOM 132 N PHE A 9 -3.130 9.516 0.814 1.00 0.00 N ATOM 133 CA PHE A 9 -2.512 10.778 1.202 1.00 0.00 C ATOM 134 C PHE A 9 -3.128 11.938 0.397 1.00 0.00 C ATOM 135 O PHE A 9 -3.621 12.912 0.945 1.00 0.00 O ATOM 136 CB PHE A 9 -0.984 10.679 1.007 1.00 0.00 C ATOM 137 CG PHE A 9 -0.257 11.904 1.498 1.00 0.00 C ATOM 138 CD1 PHE A 9 -0.142 13.026 0.683 1.00 0.00 C ATOM 139 CD2 PHE A 9 0.306 11.937 2.772 1.00 0.00 C ATOM 140 CE1 PHE A 9 0.502 14.167 1.136 1.00 0.00 C ATOM 141 CE2 PHE A 9 0.955 13.079 3.226 1.00 0.00 C ATOM 142 CZ PHE A 9 1.044 14.202 2.414 1.00 0.00 C ATOM 0 H PHE A 9 -2.486 8.792 0.496 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.703 10.982 2.256 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.610 9.803 1.536 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.765 10.531 -0.050 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.559 13.008 -0.313 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.238 11.069 3.411 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.582 15.031 0.493 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.392 13.093 4.214 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.531 15.096 2.774 1.00 0.00 H new ATOM 152 N GLN A 10 -3.078 11.767 -0.935 1.00 0.00 N ATOM 153 CA GLN A 10 -3.539 12.853 -1.775 1.00 0.00 C ATOM 154 C GLN A 10 -5.055 13.030 -1.652 1.00 0.00 C ATOM 155 O GLN A 10 -5.543 14.114 -1.862 1.00 0.00 O ATOM 156 CB GLN A 10 -3.063 12.686 -3.228 1.00 0.00 C ATOM 157 CG GLN A 10 -3.617 11.457 -3.985 1.00 0.00 C ATOM 158 CD GLN A 10 -3.004 11.355 -5.397 1.00 0.00 C ATOM 159 OE1 GLN A 10 -2.314 10.400 -5.798 1.00 0.00 O ATOM 160 NE2 GLN A 10 -3.278 12.500 -6.045 1.00 0.00 N ATOM 0 H GLN A 10 -2.742 10.934 -1.419 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.087 13.779 -1.420 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.335 13.583 -3.784 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -1.975 12.628 -3.229 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.397 10.550 -3.423 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.702 11.530 -4.060 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -3.862 13.210 -5.602 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -2.902 12.659 -6.980 1.00 0.00 H new ATOM 169 N GLY A 11 -5.746 11.930 -1.297 1.00 0.00 N ATOM 170 CA GLY A 11 -7.192 11.942 -1.142 1.00 0.00 C ATOM 171 C GLY A 11 -7.622 12.905 -0.037 1.00 0.00 C ATOM 172 O GLY A 11 -8.069 14.012 -0.285 1.00 0.00 O ATOM 0 H GLY A 11 -5.314 11.024 -1.114 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.659 12.233 -2.083 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.544 10.937 -0.909 1.00 0.00 H new ATOM 176 N ILE A 12 -7.470 12.445 1.221 1.00 0.00 N ATOM 177 CA ILE A 12 -7.984 13.274 2.308 1.00 0.00 C ATOM 178 C ILE A 12 -7.338 14.669 2.277 1.00 0.00 C ATOM 179 O ILE A 12 -7.972 15.664 2.598 1.00 0.00 O ATOM 180 CB ILE A 12 -7.850 12.595 3.695 1.00 0.00 C ATOM 181 CG1 ILE A 12 -6.456 12.700 4.354 1.00 0.00 C ATOM 182 CG2 ILE A 12 -8.365 11.148 3.675 1.00 0.00 C ATOM 183 CD1 ILE A 12 -5.349 11.944 3.617 1.00 0.00 C ATOM 0 H ILE A 12 -7.027 11.567 1.491 1.00 0.00 H new ATOM 0 HA ILE A 12 -9.055 13.397 2.145 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.498 13.183 4.345 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -6.178 13.752 4.421 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -6.521 12.321 5.374 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.253 10.708 4.666 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -9.417 11.140 3.391 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.790 10.567 2.953 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -4.406 12.072 4.148 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -5.600 10.884 3.572 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -5.252 12.337 2.605 1.00 0.00 H new ATOM 195 N HIS A 13 -6.039 14.670 1.886 1.00 0.00 N ATOM 196 CA HIS A 13 -5.296 15.924 1.846 1.00 0.00 C ATOM 197 C HIS A 13 -5.964 16.910 0.883 1.00 0.00 C ATOM 198 O HIS A 13 -6.359 17.995 1.282 1.00 0.00 O ATOM 199 CB HIS A 13 -3.829 15.687 1.446 1.00 0.00 C ATOM 200 CG HIS A 13 -3.019 16.965 1.441 1.00 0.00 C ATOM 201 ND1 HIS A 13 -2.496 17.551 2.547 1.00 0.00 N ATOM 202 CD2 HIS A 13 -2.635 17.728 0.314 1.00 0.00 C ATOM 203 CE1 HIS A 13 -1.813 18.624 2.109 1.00 0.00 C ATOM 204 NE2 HIS A 13 -1.879 18.757 0.783 1.00 0.00 N ATOM 0 H HIS A 13 -5.513 13.842 1.606 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.305 16.354 2.847 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.377 14.976 2.138 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.794 15.234 0.455 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -2.892 17.532 -0.717 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -1.273 19.300 2.756 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -1.444 19.492 0.226 1.00 0.00 H new ATOM 212 N GLU A 14 -6.031 16.464 -0.387 1.00 0.00 N ATOM 213 CA GLU A 14 -6.600 17.346 -1.396 1.00 0.00 C ATOM 214 C GLU A 14 -8.034 17.697 -1.000 1.00 0.00 C ATOM 215 O GLU A 14 -8.366 18.866 -0.909 1.00 0.00 O ATOM 216 CB GLU A 14 -6.449 16.770 -2.811 1.00 0.00 C ATOM 217 CG GLU A 14 -6.510 17.851 -3.913 1.00 0.00 C ATOM 218 CD GLU A 14 -7.903 18.464 -4.107 1.00 0.00 C ATOM 219 OE1 GLU A 14 -8.888 17.826 -3.717 1.00 0.00 O ATOM 220 OE2 GLU A 14 -7.977 19.578 -4.627 1.00 0.00 O1- ATOM 0 H GLU A 14 -5.716 15.551 -0.716 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.041 18.281 -1.434 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.499 16.240 -2.882 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.237 16.037 -2.985 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.805 18.646 -3.668 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.182 17.413 -4.856 1.00 0.00 H new ATOM 227 N ALA A 15 -8.841 16.685 -0.645 1.00 0.00 N ATOM 228 CA ALA A 15 -10.225 16.920 -0.246 1.00 0.00 C ATOM 229 C ALA A 15 -10.358 18.074 0.766 1.00 0.00 C ATOM 230 O ALA A 15 -11.004 19.072 0.510 1.00 0.00 O ATOM 231 CB ALA A 15 -10.819 15.630 0.334 1.00 0.00 C ATOM 0 H ALA A 15 -8.556 15.706 -0.628 1.00 0.00 H new ATOM 0 HA ALA A 15 -10.780 17.216 -1.136 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.853 15.807 0.632 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.788 14.844 -0.420 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.239 15.321 1.204 1.00 0.00 H new ATOM 237 N ILE A 16 -9.715 17.873 1.942 1.00 0.00 N ATOM 238 CA ILE A 16 -9.767 18.910 2.973 1.00 0.00 C ATOM 239 C ILE A 16 -9.207 20.250 2.457 1.00 0.00 C ATOM 240 O ILE A 16 -9.595 21.316 2.902 1.00 0.00 O ATOM 241 CB ILE A 16 -9.063 18.489 4.285 1.00 0.00 C ATOM 242 CG1 ILE A 16 -7.529 18.399 4.136 1.00 0.00 C ATOM 243 CG2 ILE A 16 -9.701 17.210 4.851 1.00 0.00 C ATOM 244 CD1 ILE A 16 -6.774 18.016 5.405 1.00 0.00 C ATOM 0 H ILE A 16 -9.180 17.039 2.184 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.822 19.048 3.210 1.00 0.00 H new ATOM 0 HB ILE A 16 -9.221 19.278 5.020 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.298 17.669 3.361 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.157 19.362 3.788 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -9.194 16.928 5.774 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.756 17.390 5.057 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.606 16.404 4.124 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.705 17.980 5.195 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -6.967 18.757 6.181 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -7.110 17.037 5.747 1.00 0.00 H new ATOM 256 N LYS A 17 -8.228 20.157 1.547 1.00 0.00 N ATOM 257 CA LYS A 17 -7.646 21.357 0.975 1.00 0.00 C ATOM 258 C LYS A 17 -8.618 22.064 0.030 1.00 0.00 C ATOM 259 O LYS A 17 -8.658 23.280 0.017 1.00 0.00 O ATOM 260 CB LYS A 17 -6.310 21.023 0.290 1.00 0.00 C ATOM 261 CG LYS A 17 -5.143 20.784 1.259 1.00 0.00 C ATOM 262 CD LYS A 17 -4.684 22.089 1.915 1.00 0.00 C ATOM 263 CE LYS A 17 -5.350 22.305 3.272 1.00 0.00 C ATOM 264 NZ LYS A 17 -4.514 21.776 4.319 1.00 0.00 N1+ ATOM 0 H LYS A 17 -7.836 19.280 1.204 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.443 22.059 1.783 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.444 20.133 -0.325 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.046 21.839 -0.383 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.447 20.075 2.029 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.309 20.332 0.722 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.601 22.072 2.040 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.916 22.927 1.258 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.524 23.368 3.436 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.324 21.816 3.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.974 21.927 5.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.369 20.757 4.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.594 22.262 4.308 1.00 0.00 H new ATOM 278 N LEU A 18 -9.388 21.283 -0.727 1.00 0.00 N ATOM 279 CA LEU A 18 -10.288 21.858 -1.703 1.00 0.00 C ATOM 280 C LEU A 18 -11.459 22.513 -0.977 1.00 0.00 C ATOM 281 O LEU A 18 -11.818 23.653 -1.211 1.00 0.00 O ATOM 282 CB LEU A 18 -10.771 20.739 -2.629 1.00 0.00 C ATOM 283 CG LEU A 18 -11.692 21.248 -3.749 1.00 0.00 C ATOM 284 CD1 LEU A 18 -10.911 22.101 -4.753 1.00 0.00 C ATOM 285 CD2 LEU A 18 -12.373 20.080 -4.457 1.00 0.00 C ATOM 0 H LEU A 18 -9.401 20.264 -0.679 1.00 0.00 H new ATOM 0 HA LEU A 18 -9.785 22.620 -2.298 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -9.908 20.243 -3.072 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -11.302 19.991 -2.041 1.00 0.00 H new ATOM 0 HG LEU A 18 -12.461 21.874 -3.296 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -11.585 22.449 -5.536 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.476 22.959 -4.241 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -10.116 21.503 -5.198 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -13.021 20.461 -5.247 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -11.616 19.427 -4.892 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -12.969 19.517 -3.739 1.00 0.00 H new ATOM 297 N ILE A 19 -12.019 21.732 -0.037 1.00 0.00 N ATOM 298 CA ILE A 19 -13.109 22.309 0.736 1.00 0.00 C ATOM 299 C ILE A 19 -12.608 23.529 1.522 1.00 0.00 C ATOM 300 O ILE A 19 -13.234 24.570 1.506 1.00 0.00 O ATOM 301 CB ILE A 19 -13.782 21.265 1.645 1.00 0.00 C ATOM 302 CG1 ILE A 19 -15.056 21.822 2.302 1.00 0.00 C ATOM 303 CG2 ILE A 19 -12.817 20.715 2.695 1.00 0.00 C ATOM 304 CD1 ILE A 19 -15.872 20.746 3.026 1.00 0.00 C ATOM 0 H ILE A 19 -11.755 20.773 0.189 1.00 0.00 H new ATOM 0 HA ILE A 19 -13.881 22.648 0.045 1.00 0.00 H new ATOM 0 HB ILE A 19 -14.076 20.433 1.005 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -14.781 22.602 3.012 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -15.678 22.290 1.539 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -13.333 19.982 3.315 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -11.971 20.239 2.198 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -12.458 21.531 3.322 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -16.759 21.199 3.470 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -16.174 19.978 2.314 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -15.264 20.295 3.810 1.00 0.00 H new ATOM 316 N ASN A 20 -11.453 23.377 2.195 1.00 0.00 N ATOM 317 CA ASN A 20 -11.008 24.483 3.050 1.00 0.00 C ATOM 318 C ASN A 20 -10.694 25.723 2.221 1.00 0.00 C ATOM 319 O ASN A 20 -11.004 26.846 2.597 1.00 0.00 O ATOM 320 CB ASN A 20 -9.743 24.145 3.853 1.00 0.00 C ATOM 321 CG ASN A 20 -10.082 23.384 5.134 1.00 0.00 C ATOM 322 OD1 ASN A 20 -11.054 23.659 5.826 1.00 0.00 O ATOM 323 ND2 ASN A 20 -9.201 22.443 5.463 1.00 0.00 N ATOM 0 H ASN A 20 -10.848 22.556 2.168 1.00 0.00 H new ATOM 0 HA ASN A 20 -11.834 24.666 3.737 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.070 23.546 3.239 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.213 25.064 4.103 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -9.319 21.913 6.326 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -8.407 22.252 4.852 1.00 0.00 H new ATOM 330 N ASN A 21 -10.021 25.446 1.091 1.00 0.00 N ATOM 331 CA ASN A 21 -9.620 26.564 0.257 1.00 0.00 C ATOM 332 C ASN A 21 -10.859 27.213 -0.360 1.00 0.00 C ATOM 333 O ASN A 21 -10.961 28.421 -0.383 1.00 0.00 O ATOM 334 CB ASN A 21 -8.604 26.149 -0.811 1.00 0.00 C ATOM 335 CG ASN A 21 -8.171 27.378 -1.618 1.00 0.00 C ATOM 336 OD1 ASN A 21 -8.608 27.606 -2.728 1.00 0.00 O ATOM 337 ND2 ASN A 21 -7.264 28.156 -1.025 1.00 0.00 N ATOM 0 H ASN A 21 -9.762 24.517 0.759 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.116 27.299 0.884 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.736 25.687 -0.341 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.043 25.403 -1.474 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.909 28.982 -1.506 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.926 27.924 -0.091 1.00 0.00 H new ATOM 344 N HIS A 22 -11.795 26.355 -0.799 1.00 0.00 N ATOM 345 CA HIS A 22 -13.027 26.808 -1.443 1.00 0.00 C ATOM 346 C HIS A 22 -13.833 27.701 -0.485 1.00 0.00 C ATOM 347 O HIS A 22 -14.202 28.819 -0.798 1.00 0.00 O ATOM 348 CB HIS A 22 -13.864 25.596 -1.918 1.00 0.00 C ATOM 349 CG HIS A 22 -15.196 26.012 -2.506 1.00 0.00 C ATOM 350 ND1 HIS A 22 -16.378 25.892 -1.855 1.00 0.00 N ATOM 351 CD2 HIS A 22 -15.449 26.568 -3.779 1.00 0.00 C ATOM 352 CE1 HIS A 22 -17.316 26.359 -2.699 1.00 0.00 C ATOM 353 NE2 HIS A 22 -16.789 26.774 -3.857 1.00 0.00 N ATOM 0 H HIS A 22 -11.716 25.341 -0.716 1.00 0.00 H new ATOM 0 HA HIS A 22 -12.769 27.402 -2.320 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -13.299 25.037 -2.664 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -14.035 24.923 -1.077 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -14.718 26.787 -4.543 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -18.371 26.395 -2.469 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -17.297 27.170 -4.648 1.00 0.00 H new ATOM 361 N VAL A 23 -14.095 27.158 0.714 1.00 0.00 N ATOM 362 CA VAL A 23 -14.936 27.871 1.668 1.00 0.00 C ATOM 363 C VAL A 23 -14.232 29.085 2.316 1.00 0.00 C ATOM 364 O VAL A 23 -14.859 29.812 3.067 1.00 0.00 O ATOM 365 CB VAL A 23 -15.416 26.917 2.785 1.00 0.00 C ATOM 366 CG1 VAL A 23 -16.150 25.686 2.229 1.00 0.00 C ATOM 367 CG2 VAL A 23 -14.281 26.510 3.742 1.00 0.00 C ATOM 0 H VAL A 23 -13.745 26.254 1.033 1.00 0.00 H new ATOM 0 HA VAL A 23 -15.783 28.248 1.095 1.00 0.00 H new ATOM 0 HB VAL A 23 -16.139 27.484 3.371 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -16.467 25.048 3.054 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -17.024 26.008 1.663 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -15.480 25.128 1.575 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -14.673 25.840 4.507 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -13.497 26.001 3.181 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -13.868 27.400 4.216 1.00 0.00 H new ATOM 377 N GLN A 24 -12.912 29.236 2.077 1.00 0.00 N ATOM 378 CA GLN A 24 -12.153 30.267 2.792 1.00 0.00 C ATOM 379 C GLN A 24 -12.588 31.690 2.339 1.00 0.00 C ATOM 380 CB GLN A 24 -10.639 29.994 2.628 1.00 0.00 C ATOM 381 CG GLN A 24 -9.723 31.146 3.090 1.00 0.00 C ATOM 382 CD GLN A 24 -8.244 30.764 3.010 1.00 0.00 C ATOM 383 OE1 GLN A 24 -7.811 29.734 3.509 1.00 0.00 O ATOM 384 NE2 GLN A 24 -7.469 31.627 2.345 1.00 0.00 N ATOM 0 H GLN A 24 -12.371 28.676 1.418 1.00 0.00 H new ATOM 0 HA GLN A 24 -12.372 30.224 3.859 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.382 29.096 3.190 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.433 29.783 1.579 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.905 32.025 2.472 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.973 31.420 4.115 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.874 32.473 1.946 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -6.472 31.439 2.237 1.00 0.00 H new