USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=0 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0.467 K(o=0.47,f=-2.6!) 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= -0.0489 X(o=-0.049,f=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.109 X(o=-0.11,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.42 K(o=-0.42,f=-2!) USER MOD Single : A 21 ASN : amide:sc= -0.248 X(o=-0.25,f=0) USER MOD Single : A 22 HIS : no HD1:sc= -0.01 X(o=-0.01,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.0415 X(o=-0.041,f=-0.022) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.764 -0.585 -2.933 1.00 0.00 N1+ ATOM 2 CA GLY A 1 2.747 0.138 -2.127 1.00 0.00 C ATOM 3 C GLY A 1 2.817 1.620 -2.531 1.00 0.00 C ATOM 4 O GLY A 1 2.028 2.422 -2.059 1.00 0.00 O ATOM 0 H1 GLY A 1 1.739 -1.582 -2.638 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.824 -0.160 -2.798 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.029 -0.528 -3.937 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.485 0.058 -1.072 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.728 -0.321 -2.248 1.00 0.00 H new ATOM 10 N LEU A 2 3.752 1.945 -3.445 1.00 0.00 N ATOM 11 CA LEU A 2 4.017 3.356 -3.790 1.00 0.00 C ATOM 12 C LEU A 2 2.733 4.219 -3.970 1.00 0.00 C ATOM 13 O LEU A 2 2.426 5.139 -3.224 1.00 0.00 O ATOM 14 CB LEU A 2 4.889 3.380 -5.061 1.00 0.00 C ATOM 15 CG LEU A 2 5.150 4.774 -5.662 1.00 0.00 C ATOM 16 CD1 LEU A 2 5.816 5.724 -4.658 1.00 0.00 C ATOM 17 CD2 LEU A 2 6.008 4.642 -6.919 1.00 0.00 C ATOM 0 H LEU A 2 4.325 1.267 -3.948 1.00 0.00 H new ATOM 0 HA LEU A 2 4.538 3.815 -2.950 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.849 2.918 -4.830 1.00 0.00 H new ATOM 0 HB3 LEU A 2 4.411 2.760 -5.820 1.00 0.00 H new ATOM 0 HG LEU A 2 4.185 5.209 -5.921 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.980 6.694 -5.128 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.170 5.846 -3.789 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.773 5.308 -4.343 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.190 5.630 -7.341 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.959 4.176 -6.663 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.488 4.025 -7.652 1.00 0.00 H new ATOM 29 N ASN A 3 1.987 3.840 -5.014 1.00 0.00 N ATOM 30 CA ASN A 3 0.810 4.606 -5.421 1.00 0.00 C ATOM 31 C ASN A 3 -0.280 4.604 -4.331 1.00 0.00 C ATOM 32 O ASN A 3 -1.208 5.389 -4.373 1.00 0.00 O ATOM 33 CB ASN A 3 0.229 4.051 -6.743 1.00 0.00 C ATOM 34 CG ASN A 3 1.343 3.676 -7.739 1.00 0.00 C ATOM 35 OD1 ASN A 3 2.029 2.685 -7.535 1.00 0.00 O ATOM 36 ND2 ASN A 3 1.525 4.503 -8.774 1.00 0.00 N ATOM 0 H ASN A 3 2.177 3.016 -5.585 1.00 0.00 H new ATOM 0 HA ASN A 3 1.133 5.636 -5.574 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -0.382 3.173 -6.532 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -0.427 4.796 -7.194 1.00 0.00 H new ATOM 0 HD21 ASN A 3 2.270 4.322 -9.447 1.00 0.00 H new ATOM 0 HD22 ASN A 3 0.919 5.315 -8.891 1.00 0.00 H new ATOM 43 N ALA A 4 -0.154 3.664 -3.369 1.00 0.00 N ATOM 44 CA ALA A 4 -1.093 3.610 -2.256 1.00 0.00 C ATOM 45 C ALA A 4 -0.863 4.825 -1.352 1.00 0.00 C ATOM 46 O ALA A 4 -1.746 5.650 -1.159 1.00 0.00 O ATOM 47 CB ALA A 4 -0.935 2.300 -1.465 1.00 0.00 C ATOM 0 H ALA A 4 0.576 2.952 -3.350 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.112 3.634 -2.643 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.647 2.285 -0.640 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.124 1.452 -2.123 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.079 2.233 -1.070 1.00 0.00 H new ATOM 53 N LEU A 5 0.390 4.868 -0.843 1.00 0.00 N ATOM 54 CA LEU A 5 0.750 5.942 0.071 1.00 0.00 C ATOM 55 C LEU A 5 0.477 7.276 -0.605 1.00 0.00 C ATOM 56 O LEU A 5 -0.141 8.148 -0.024 1.00 0.00 O ATOM 57 CB LEU A 5 2.207 5.843 0.562 1.00 0.00 C ATOM 58 CG LEU A 5 2.544 6.852 1.689 1.00 0.00 C ATOM 59 CD1 LEU A 5 3.606 6.286 2.637 1.00 0.00 C ATOM 60 CD2 LEU A 5 3.017 8.219 1.165 1.00 0.00 C ATOM 0 H LEU A 5 1.130 4.196 -1.046 1.00 0.00 H new ATOM 0 HA LEU A 5 0.134 5.853 0.966 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.394 4.831 0.922 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.879 6.011 -0.280 1.00 0.00 H new ATOM 0 HG LEU A 5 1.608 7.010 2.225 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.823 7.015 3.418 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.235 5.367 3.092 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.517 6.072 2.077 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.235 8.876 2.007 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.917 8.087 0.565 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.234 8.664 0.551 1.00 0.00 H new ATOM 72 N LYS A 6 0.916 7.384 -1.871 1.00 0.00 N ATOM 73 CA LYS A 6 0.654 8.643 -2.572 1.00 0.00 C ATOM 74 C LYS A 6 -0.862 8.973 -2.662 1.00 0.00 C ATOM 75 O LYS A 6 -1.255 10.083 -2.392 1.00 0.00 O ATOM 76 CB LYS A 6 1.338 8.635 -3.950 1.00 0.00 C ATOM 77 CG LYS A 6 2.870 8.460 -3.873 1.00 0.00 C ATOM 78 CD LYS A 6 3.633 9.631 -3.211 1.00 0.00 C ATOM 79 CE LYS A 6 3.680 10.956 -4.008 1.00 0.00 C ATOM 80 NZ LYS A 6 4.530 10.995 -5.206 1.00 0.00 N1+ ATOM 0 H LYS A 6 1.418 6.668 -2.396 1.00 0.00 H new ATOM 0 HA LYS A 6 1.090 9.451 -1.984 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.917 7.829 -4.551 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.112 9.569 -4.465 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.088 7.546 -3.320 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.255 8.321 -4.883 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.178 9.831 -2.241 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.657 9.309 -3.022 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.662 11.204 -4.309 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.014 11.744 -3.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.470 11.937 -5.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.516 10.799 -4.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.206 10.277 -5.885 1.00 0.00 H new ATOM 94 N LYS A 7 -1.655 7.942 -3.023 1.00 0.00 N ATOM 95 CA LYS A 7 -3.105 8.087 -3.202 1.00 0.00 C ATOM 96 C LYS A 7 -3.792 8.666 -1.950 1.00 0.00 C ATOM 97 O LYS A 7 -4.448 9.684 -2.016 1.00 0.00 O ATOM 98 CB LYS A 7 -3.688 6.714 -3.610 1.00 0.00 C ATOM 99 CG LYS A 7 -5.222 6.607 -3.707 1.00 0.00 C ATOM 100 CD LYS A 7 -5.695 5.239 -4.247 1.00 0.00 C ATOM 101 CE LYS A 7 -5.530 4.061 -3.261 1.00 0.00 C ATOM 102 NZ LYS A 7 -5.355 2.717 -3.872 1.00 0.00 N1+ ATOM 0 H LYS A 7 -1.308 6.998 -3.196 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.300 8.809 -3.995 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.267 6.441 -4.578 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.341 5.972 -2.891 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.656 6.773 -2.721 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.596 7.398 -4.357 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.746 5.318 -4.525 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.141 5.012 -5.158 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.668 4.264 -2.625 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.405 4.032 -2.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.254 2.005 -3.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.186 2.490 -4.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.503 2.715 -4.468 1.00 0.00 H new ATOM 116 N VAL A 8 -3.641 7.946 -0.823 1.00 0.00 N ATOM 117 CA VAL A 8 -4.326 8.398 0.399 1.00 0.00 C ATOM 118 C VAL A 8 -3.931 9.858 0.751 1.00 0.00 C ATOM 119 O VAL A 8 -4.734 10.726 1.065 1.00 0.00 O ATOM 120 CB VAL A 8 -4.001 7.377 1.520 1.00 0.00 C ATOM 121 CG1 VAL A 8 -2.498 7.116 1.732 1.00 0.00 C ATOM 122 CG2 VAL A 8 -4.640 7.748 2.858 1.00 0.00 C ATOM 0 H VAL A 8 -3.084 7.096 -0.733 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.407 8.427 0.260 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.442 6.450 1.153 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.364 6.390 2.534 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.063 6.725 0.812 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -2.001 8.048 2.000 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -4.379 6.999 3.606 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.274 8.723 3.178 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.723 7.787 2.745 1.00 0.00 H new ATOM 132 N PHE A 9 -2.584 9.996 0.609 1.00 0.00 N ATOM 133 CA PHE A 9 -1.914 11.245 0.923 1.00 0.00 C ATOM 134 C PHE A 9 -2.546 12.376 0.133 1.00 0.00 C ATOM 135 O PHE A 9 -3.011 13.331 0.719 1.00 0.00 O ATOM 136 CB PHE A 9 -0.396 11.189 0.668 1.00 0.00 C ATOM 137 CG PHE A 9 0.281 12.459 1.130 1.00 0.00 C ATOM 138 CD1 PHE A 9 0.505 12.688 2.485 1.00 0.00 C ATOM 139 CD2 PHE A 9 0.674 13.430 0.215 1.00 0.00 C ATOM 140 CE1 PHE A 9 1.113 13.863 2.919 1.00 0.00 C ATOM 141 CE2 PHE A 9 1.280 14.604 0.640 1.00 0.00 C ATOM 142 CZ PHE A 9 1.502 14.823 1.993 1.00 0.00 C ATOM 0 H PHE A 9 -1.965 9.254 0.281 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.041 11.424 1.991 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.032 10.334 1.191 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.208 11.039 -0.395 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.203 11.945 3.208 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.505 13.268 -0.839 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.282 14.028 3.973 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.579 15.348 -0.083 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.975 15.736 2.324 1.00 0.00 H new ATOM 152 N GLN A 10 -2.584 12.234 -1.200 1.00 0.00 N ATOM 153 CA GLN A 10 -3.209 13.260 -2.020 1.00 0.00 C ATOM 154 C GLN A 10 -4.716 13.332 -1.716 1.00 0.00 C ATOM 155 O GLN A 10 -5.293 14.393 -1.773 1.00 0.00 O ATOM 156 CB GLN A 10 -2.877 13.041 -3.515 1.00 0.00 C ATOM 157 CG GLN A 10 -3.421 11.722 -4.093 1.00 0.00 C ATOM 158 CD GLN A 10 -3.019 11.458 -5.554 1.00 0.00 C ATOM 159 OE1 GLN A 10 -1.890 11.102 -5.902 1.00 0.00 O ATOM 160 NE2 GLN A 10 -4.037 11.775 -6.365 1.00 0.00 N ATOM 0 H GLN A 10 -2.200 11.441 -1.713 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.799 14.239 -1.769 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.282 13.872 -4.092 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -1.795 13.062 -3.643 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.068 10.896 -3.476 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.509 11.730 -4.023 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -4.934 12.058 -5.971 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -3.915 11.733 -7.377 1.00 0.00 H new ATOM 169 N GLY A 11 -5.308 12.174 -1.369 1.00 0.00 N ATOM 170 CA GLY A 11 -6.742 12.092 -1.100 1.00 0.00 C ATOM 171 C GLY A 11 -7.204 13.047 0.013 1.00 0.00 C ATOM 172 O GLY A 11 -7.805 14.080 -0.235 1.00 0.00 O ATOM 0 H GLY A 11 -4.811 11.289 -1.271 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.290 12.318 -2.015 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.995 11.069 -0.821 1.00 0.00 H new ATOM 176 N ILE A 12 -6.908 12.680 1.273 1.00 0.00 N ATOM 177 CA ILE A 12 -7.394 13.497 2.377 1.00 0.00 C ATOM 178 C ILE A 12 -6.838 14.927 2.274 1.00 0.00 C ATOM 179 O ILE A 12 -7.491 15.883 2.667 1.00 0.00 O ATOM 180 CB ILE A 12 -7.112 12.848 3.759 1.00 0.00 C ATOM 181 CG1 ILE A 12 -5.676 13.035 4.300 1.00 0.00 C ATOM 182 CG2 ILE A 12 -7.549 11.377 3.795 1.00 0.00 C ATOM 183 CD1 ILE A 12 -4.584 12.334 3.488 1.00 0.00 C ATOM 0 H ILE A 12 -6.360 11.861 1.536 1.00 0.00 H new ATOM 0 HA ILE A 12 -8.479 13.557 2.296 1.00 0.00 H new ATOM 0 HB ILE A 12 -7.734 13.412 4.454 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.453 14.101 4.336 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -5.639 12.667 5.325 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.335 10.958 4.778 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.619 11.310 3.597 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.004 10.817 3.036 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -3.613 12.523 3.945 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -4.775 11.261 3.472 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -4.586 12.718 2.468 1.00 0.00 H new ATOM 195 N HIS A 13 -5.593 15.006 1.742 1.00 0.00 N ATOM 196 CA HIS A 13 -4.929 16.295 1.600 1.00 0.00 C ATOM 197 C HIS A 13 -5.770 17.230 0.709 1.00 0.00 C ATOM 198 O HIS A 13 -6.284 18.252 1.146 1.00 0.00 O ATOM 199 CB HIS A 13 -3.513 16.047 1.042 1.00 0.00 C ATOM 200 CG HIS A 13 -2.698 17.282 0.826 1.00 0.00 C ATOM 201 ND1 HIS A 13 -1.705 17.704 1.662 1.00 0.00 N ATOM 202 CD2 HIS A 13 -2.772 18.197 -0.247 1.00 0.00 C ATOM 203 CE1 HIS A 13 -1.205 18.811 1.109 1.00 0.00 C ATOM 204 NE2 HIS A 13 -1.828 19.137 -0.029 1.00 0.00 N ATOM 0 H HIS A 13 -5.052 14.205 1.416 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.834 16.797 2.563 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -2.977 15.391 1.728 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.599 15.515 0.094 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -3.454 18.153 -1.083 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -0.390 19.379 1.532 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -1.628 19.944 -0.620 1.00 0.00 H new ATOM 212 N GLU A 14 -5.860 16.796 -0.559 1.00 0.00 N ATOM 213 CA GLU A 14 -6.549 17.593 -1.560 1.00 0.00 C ATOM 214 C GLU A 14 -8.017 17.800 -1.160 1.00 0.00 C ATOM 215 O GLU A 14 -8.569 18.875 -1.313 1.00 0.00 O ATOM 216 CB GLU A 14 -6.364 16.966 -2.950 1.00 0.00 C ATOM 217 CG GLU A 14 -6.454 18.007 -4.081 1.00 0.00 C ATOM 218 CD GLU A 14 -5.772 17.501 -5.370 1.00 0.00 C ATOM 219 OE1 GLU A 14 -4.554 17.283 -5.358 1.00 0.00 O ATOM 220 OE2 GLU A 14 -6.467 17.336 -6.368 1.00 0.00 O1- ATOM 0 H GLU A 14 -5.471 15.917 -0.900 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.111 18.590 -1.614 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.395 16.468 -2.995 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.124 16.200 -3.104 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -7.500 18.233 -4.286 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.984 18.936 -3.760 1.00 0.00 H new ATOM 227 N ALA A 15 -8.611 16.751 -0.558 1.00 0.00 N ATOM 228 CA ALA A 15 -9.962 16.910 -0.030 1.00 0.00 C ATOM 229 C ALA A 15 -10.051 18.097 0.953 1.00 0.00 C ATOM 230 O ALA A 15 -10.687 19.099 0.666 1.00 0.00 O ATOM 231 CB ALA A 15 -10.446 15.602 0.610 1.00 0.00 C ATOM 0 H ALA A 15 -8.193 15.829 -0.433 1.00 0.00 H new ATOM 0 HA ALA A 15 -10.627 17.141 -0.862 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.455 15.739 0.999 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.450 14.810 -0.139 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.777 15.327 1.426 1.00 0.00 H new ATOM 237 N ILE A 16 -9.395 17.955 2.123 1.00 0.00 N ATOM 238 CA ILE A 16 -9.488 19.014 3.139 1.00 0.00 C ATOM 239 C ILE A 16 -9.074 20.401 2.591 1.00 0.00 C ATOM 240 O ILE A 16 -9.508 21.439 3.079 1.00 0.00 O ATOM 241 CB ILE A 16 -8.675 18.674 4.410 1.00 0.00 C ATOM 242 CG1 ILE A 16 -7.154 18.690 4.143 1.00 0.00 C ATOM 243 CG2 ILE A 16 -9.176 17.354 5.021 1.00 0.00 C ATOM 244 CD1 ILE A 16 -6.269 18.337 5.333 1.00 0.00 C ATOM 0 H ILE A 16 -8.819 17.153 2.378 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.541 19.068 3.414 1.00 0.00 H new ATOM 0 HB ILE A 16 -8.841 19.454 5.153 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -6.939 17.992 3.334 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -6.876 19.683 3.789 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -8.597 17.124 5.915 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.229 17.452 5.286 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.058 16.549 4.295 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.222 18.379 5.033 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -6.444 19.048 6.140 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.507 17.331 5.678 1.00 0.00 H new ATOM 256 N LYS A 17 -8.168 20.332 1.592 1.00 0.00 N ATOM 257 CA LYS A 17 -7.651 21.522 0.935 1.00 0.00 C ATOM 258 C LYS A 17 -8.686 22.152 -0.002 1.00 0.00 C ATOM 259 O LYS A 17 -8.763 23.362 -0.063 1.00 0.00 O ATOM 260 CB LYS A 17 -6.351 21.211 0.168 1.00 0.00 C ATOM 261 CG LYS A 17 -5.098 21.071 1.050 1.00 0.00 C ATOM 262 CD LYS A 17 -4.694 22.412 1.685 1.00 0.00 C ATOM 263 CE LYS A 17 -5.206 22.547 3.119 1.00 0.00 C ATOM 264 NZ LYS A 17 -4.188 22.154 4.073 1.00 0.00 N1+ ATOM 0 H LYS A 17 -7.787 19.457 1.232 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.428 22.247 1.718 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.489 20.286 -0.392 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.178 22.002 -0.561 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.286 20.339 1.835 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.272 20.689 0.450 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.608 22.503 1.678 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.086 23.231 1.082 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.506 23.578 3.306 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.093 21.927 3.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.560 22.255 5.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.920 21.163 3.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.352 22.762 3.959 1.00 0.00 H new ATOM 278 N LEU A 18 -9.464 21.338 -0.719 1.00 0.00 N ATOM 279 CA LEU A 18 -10.457 21.900 -1.624 1.00 0.00 C ATOM 280 C LEU A 18 -11.631 22.455 -0.809 1.00 0.00 C ATOM 281 O LEU A 18 -12.085 23.574 -0.998 1.00 0.00 O ATOM 282 CB LEU A 18 -10.934 20.824 -2.616 1.00 0.00 C ATOM 283 CG LEU A 18 -9.921 20.479 -3.728 1.00 0.00 C ATOM 284 CD1 LEU A 18 -10.493 19.377 -4.630 1.00 0.00 C ATOM 285 CD2 LEU A 18 -9.522 21.707 -4.565 1.00 0.00 C ATOM 0 H LEU A 18 -9.426 20.319 -0.691 1.00 0.00 H new ATOM 0 HA LEU A 18 -10.013 22.714 -2.197 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -11.168 19.915 -2.061 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -11.861 21.162 -3.079 1.00 0.00 H new ATOM 0 HG LEU A 18 -9.013 20.121 -3.243 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -9.773 19.138 -5.413 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.691 18.486 -4.035 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -11.421 19.724 -5.084 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.808 21.408 -5.332 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -10.409 22.128 -5.039 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -9.066 22.456 -3.918 1.00 0.00 H new ATOM 297 N ILE A 19 -12.102 21.620 0.135 1.00 0.00 N ATOM 298 CA ILE A 19 -13.191 22.123 0.959 1.00 0.00 C ATOM 299 C ILE A 19 -12.740 23.388 1.699 1.00 0.00 C ATOM 300 O ILE A 19 -13.431 24.385 1.700 1.00 0.00 O ATOM 301 CB ILE A 19 -13.742 21.048 1.907 1.00 0.00 C ATOM 302 CG1 ILE A 19 -14.998 21.546 2.639 1.00 0.00 C ATOM 303 CG2 ILE A 19 -12.689 20.554 2.901 1.00 0.00 C ATOM 304 CD1 ILE A 19 -15.840 20.401 3.200 1.00 0.00 C ATOM 0 H ILE A 19 -11.774 20.674 0.330 1.00 0.00 H new ATOM 0 HA ILE A 19 -14.024 22.392 0.309 1.00 0.00 H new ATOM 0 HB ILE A 19 -14.021 20.195 1.288 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -14.702 22.208 3.453 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -15.605 22.137 1.953 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -13.128 19.795 3.549 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -11.848 20.124 2.357 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -12.340 21.390 3.507 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -16.715 20.807 3.707 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -16.162 19.753 2.385 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -15.245 19.825 3.909 1.00 0.00 H new ATOM 316 N ASN A 20 -11.531 23.333 2.279 1.00 0.00 N ATOM 317 CA ASN A 20 -11.095 24.509 3.036 1.00 0.00 C ATOM 318 C ASN A 20 -10.900 25.692 2.101 1.00 0.00 C ATOM 319 O ASN A 20 -11.297 26.807 2.390 1.00 0.00 O ATOM 320 CB ASN A 20 -9.786 24.282 3.802 1.00 0.00 C ATOM 321 CG ASN A 20 -10.061 23.537 5.106 1.00 0.00 C ATOM 322 OD1 ASN A 20 -11.120 23.632 5.704 1.00 0.00 O ATOM 323 ND2 ASN A 20 -9.023 22.834 5.554 1.00 0.00 N ATOM 0 H ASN A 20 -10.881 22.547 2.244 1.00 0.00 H new ATOM 0 HA ASN A 20 -11.882 24.708 3.763 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.091 23.710 3.187 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.310 25.239 4.015 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -9.089 22.338 6.443 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -8.162 22.792 5.009 1.00 0.00 H new ATOM 330 N ASN A 21 -10.266 25.400 0.961 1.00 0.00 N ATOM 331 CA ASN A 21 -9.968 26.505 0.066 1.00 0.00 C ATOM 332 C ASN A 21 -11.257 27.085 -0.521 1.00 0.00 C ATOM 333 O ASN A 21 -11.308 28.247 -0.860 1.00 0.00 O ATOM 334 CB ASN A 21 -9.012 26.079 -1.057 1.00 0.00 C ATOM 335 CG ASN A 21 -8.533 27.326 -1.799 1.00 0.00 C ATOM 336 OD1 ASN A 21 -7.591 27.969 -1.368 1.00 0.00 O ATOM 337 ND2 ASN A 21 -9.290 27.730 -2.825 1.00 0.00 N ATOM 0 H ASN A 21 -9.969 24.473 0.656 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.470 27.278 0.651 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -8.162 25.537 -0.643 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.517 25.402 -1.745 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -9.091 28.617 -3.288 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -10.067 27.151 -3.145 1.00 0.00 H new ATOM 344 N HIS A 22 -12.275 26.225 -0.630 1.00 0.00 N ATOM 345 CA HIS A 22 -13.536 26.615 -1.252 1.00 0.00 C ATOM 346 C HIS A 22 -14.352 27.480 -0.277 1.00 0.00 C ATOM 347 O HIS A 22 -14.788 28.573 -0.588 1.00 0.00 O ATOM 348 CB HIS A 22 -14.288 25.335 -1.664 1.00 0.00 C ATOM 349 CG HIS A 22 -15.600 25.637 -2.358 1.00 0.00 C ATOM 350 ND1 HIS A 22 -16.752 24.969 -2.127 1.00 0.00 N ATOM 351 CD2 HIS A 22 -15.845 26.609 -3.343 1.00 0.00 C ATOM 352 CE1 HIS A 22 -17.665 25.517 -2.943 1.00 0.00 C ATOM 353 NE2 HIS A 22 -17.151 26.510 -3.690 1.00 0.00 N ATOM 0 H HIS A 22 -12.247 25.261 -0.297 1.00 0.00 H new ATOM 0 HA HIS A 22 -13.362 27.217 -2.144 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -13.657 24.743 -2.327 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -14.479 24.728 -0.779 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -15.126 27.306 -3.748 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -18.695 25.197 -2.994 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -17.645 27.076 -4.380 1.00 0.00 H new ATOM 361 N VAL A 23 -14.519 26.921 0.930 1.00 0.00 N ATOM 362 CA VAL A 23 -15.345 27.597 1.925 1.00 0.00 C ATOM 363 C VAL A 23 -14.687 28.880 2.469 1.00 0.00 C ATOM 364 O VAL A 23 -15.321 29.637 3.183 1.00 0.00 O ATOM 365 CB VAL A 23 -15.656 26.650 3.104 1.00 0.00 C ATOM 366 CG1 VAL A 23 -16.344 25.358 2.636 1.00 0.00 C ATOM 367 CG2 VAL A 23 -14.416 26.350 3.965 1.00 0.00 C ATOM 0 H VAL A 23 -14.108 26.036 1.229 1.00 0.00 H new ATOM 0 HA VAL A 23 -16.267 27.881 1.418 1.00 0.00 H new ATOM 0 HB VAL A 23 -16.360 27.181 3.744 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -16.545 24.720 3.497 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -17.283 25.605 2.140 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -15.693 24.831 1.938 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -14.692 25.680 4.779 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -13.651 25.877 3.349 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -14.026 27.280 4.377 1.00 0.00 H new ATOM 377 N GLN A 24 -13.388 29.055 2.168 1.00 0.00 N ATOM 378 CA GLN A 24 -12.625 30.164 2.728 1.00 0.00 C ATOM 379 C GLN A 24 -13.105 31.526 2.152 1.00 0.00 C ATOM 380 CB GLN A 24 -11.125 29.866 2.493 1.00 0.00 C ATOM 381 CG GLN A 24 -10.155 31.012 2.819 1.00 0.00 C ATOM 382 CD GLN A 24 -10.420 31.550 4.221 1.00 0.00 C ATOM 383 OE1 GLN A 24 -10.095 30.896 5.203 1.00 0.00 O ATOM 384 NE2 GLN A 24 -11.006 32.748 4.248 1.00 0.00 N ATOM 0 H GLN A 24 -12.857 28.445 1.546 1.00 0.00 H new ATOM 0 HA GLN A 24 -12.788 30.255 3.802 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.848 28.999 3.093 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.989 29.587 1.448 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.127 30.658 2.747 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.269 31.812 2.088 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.242 33.220 3.375 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.219 33.192 5.141 1.00 0.00 H new TER 393 GLN A 24