USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 357 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 MET CE :methyl -142:sc= 0 (180deg=-0.0363) USER MOD Single : A 1 MET N :NH3+ 162:sc= -0.47 (180deg=-1.08!) USER MOD Single : A 3 SER OG : rot -54:sc=7.86e-05 USER MOD Single : A 4 ASN : amide:sc= -2.15! K(o=-2.2!,f=-1.2) USER MOD Single : A 6 LYS NZ :NH3+ 147:sc= 0.883 (180deg=0.3) USER MOD Single : A 11 ASN : amide:sc= -4.83! C(o=-4.8!,f=-23!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.286 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -0.375 X(o=-0.38,f=-0.39) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= -1.94! C(o=-1.9!,f=-4.6!) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 7.543 -9.708 -1.445 1.00 0.00 N ATOM 2 CA MET A 1 6.868 -9.533 -2.763 1.00 0.00 C ATOM 3 C MET A 1 6.551 -10.901 -3.364 1.00 0.00 C ATOM 4 O MET A 1 6.942 -11.935 -2.821 1.00 0.00 O ATOM 5 CB MET A 1 7.783 -8.739 -3.703 1.00 0.00 C ATOM 6 CG MET A 1 9.078 -9.519 -3.951 1.00 0.00 C ATOM 7 SD MET A 1 10.439 -8.354 -4.210 1.00 0.00 S ATOM 8 CE MET A 1 10.785 -8.010 -2.467 1.00 0.00 C ATOM 0 H1 MET A 1 8.024 -8.825 -1.181 1.00 0.00 H new ATOM 0 H2 MET A 1 6.835 -9.946 -0.721 1.00 0.00 H new ATOM 0 H3 MET A 1 8.241 -10.476 -1.512 1.00 0.00 H new ATOM 0 HA MET A 1 5.936 -8.985 -2.627 1.00 0.00 H new ATOM 0 HB2 MET A 1 7.274 -8.552 -4.648 1.00 0.00 H new ATOM 0 HB3 MET A 1 8.012 -7.767 -3.267 1.00 0.00 H new ATOM 0 HG2 MET A 1 9.295 -10.166 -3.101 1.00 0.00 H new ATOM 0 HG3 MET A 1 8.966 -10.164 -4.822 1.00 0.00 H new ATOM 0 HE1 MET A 1 11.036 -6.956 -2.347 1.00 0.00 H new ATOM 0 HE2 MET A 1 9.905 -8.244 -1.868 1.00 0.00 H new ATOM 0 HE3 MET A 1 11.623 -8.622 -2.135 1.00 0.00 H new ATOM 20 N ILE A 2 5.835 -10.894 -4.487 1.00 0.00 N ATOM 21 CA ILE A 2 5.461 -12.135 -5.162 1.00 0.00 C ATOM 22 C ILE A 2 5.052 -11.853 -6.607 1.00 0.00 C ATOM 23 O ILE A 2 4.939 -12.771 -7.420 1.00 0.00 O ATOM 24 CB ILE A 2 4.303 -12.807 -4.408 1.00 0.00 C ATOM 25 CG1 ILE A 2 3.939 -14.139 -5.082 1.00 0.00 C ATOM 26 CG2 ILE A 2 3.080 -11.887 -4.418 1.00 0.00 C ATOM 27 CD1 ILE A 2 2.859 -14.853 -4.262 1.00 0.00 C ATOM 0 H ILE A 2 5.503 -10.046 -4.947 1.00 0.00 H new ATOM 0 HA ILE A 2 6.321 -12.805 -5.170 1.00 0.00 H new ATOM 0 HB ILE A 2 4.613 -12.995 -3.380 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.581 -13.959 -6.096 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.824 -14.770 -5.164 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.260 -12.366 -3.883 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.330 -10.944 -3.931 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.778 -11.695 -5.447 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.603 -15.797 -4.742 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.234 -15.047 -3.257 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.971 -14.223 -4.203 1.00 0.00 H new ATOM 39 N SER A 3 4.829 -10.575 -6.917 1.00 0.00 N ATOM 40 CA SER A 3 4.427 -10.173 -8.264 1.00 0.00 C ATOM 41 C SER A 3 2.996 -10.626 -8.548 1.00 0.00 C ATOM 42 O SER A 3 2.585 -10.731 -9.704 1.00 0.00 O ATOM 43 CB SER A 3 5.380 -10.771 -9.306 1.00 0.00 C ATOM 44 OG SER A 3 5.418 -9.927 -10.449 1.00 0.00 O ATOM 0 H SER A 3 4.920 -9.804 -6.256 1.00 0.00 H new ATOM 0 HA SER A 3 4.473 -9.086 -8.327 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.379 -10.875 -8.884 1.00 0.00 H new ATOM 0 HB3 SER A 3 5.047 -11.770 -9.589 1.00 0.00 H new ATOM 0 HG SER A 3 4.506 -9.773 -10.773 1.00 0.00 H new ATOM 50 N ASN A 4 2.249 -10.894 -7.480 1.00 0.00 N ATOM 51 CA ASN A 4 0.866 -11.339 -7.607 1.00 0.00 C ATOM 52 C ASN A 4 0.065 -10.945 -6.365 1.00 0.00 C ATOM 53 O ASN A 4 -0.678 -9.963 -6.384 1.00 0.00 O ATOM 54 CB ASN A 4 0.832 -12.862 -7.808 1.00 0.00 C ATOM 55 CG ASN A 4 -0.523 -13.432 -7.396 1.00 0.00 C ATOM 56 OD1 ASN A 4 -0.593 -14.542 -6.866 1.00 0.00 O ATOM 57 ND2 ASN A 4 -1.608 -12.739 -7.608 1.00 0.00 N ATOM 0 H ASN A 4 2.579 -10.811 -6.518 1.00 0.00 H new ATOM 0 HA ASN A 4 0.412 -10.856 -8.473 1.00 0.00 H new ATOM 0 HB2 ASN A 4 1.029 -13.100 -8.853 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.622 -13.329 -7.220 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -2.516 -13.116 -7.335 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -1.549 -11.820 -8.047 1.00 0.00 H new ATOM 64 N ALA A 5 0.221 -11.716 -5.286 1.00 0.00 N ATOM 65 CA ALA A 5 -0.493 -11.434 -4.042 1.00 0.00 C ATOM 66 C ALA A 5 -0.121 -10.053 -3.507 1.00 0.00 C ATOM 67 O ALA A 5 -0.839 -9.482 -2.685 1.00 0.00 O ATOM 68 CB ALA A 5 -0.162 -12.495 -2.989 1.00 0.00 C ATOM 0 H ALA A 5 0.830 -12.533 -5.250 1.00 0.00 H new ATOM 0 HA ALA A 5 -1.562 -11.455 -4.253 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.700 -12.273 -2.067 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.460 -13.477 -3.356 1.00 0.00 H new ATOM 0 HB3 ALA A 5 0.910 -12.491 -2.793 1.00 0.00 H new ATOM 74 N LYS A 6 1.001 -9.518 -3.988 1.00 0.00 N ATOM 75 CA LYS A 6 1.455 -8.201 -3.561 1.00 0.00 C ATOM 76 C LYS A 6 0.510 -7.128 -4.092 1.00 0.00 C ATOM 77 O LYS A 6 0.082 -6.244 -3.351 1.00 0.00 O ATOM 78 CB LYS A 6 2.873 -7.940 -4.077 1.00 0.00 C ATOM 79 CG LYS A 6 3.315 -6.528 -3.677 1.00 0.00 C ATOM 80 CD LYS A 6 4.752 -6.286 -4.149 1.00 0.00 C ATOM 81 CE LYS A 6 5.116 -4.810 -3.957 1.00 0.00 C ATOM 82 NZ LYS A 6 6.320 -4.483 -4.773 1.00 0.00 N ATOM 0 H LYS A 6 1.607 -9.975 -4.669 1.00 0.00 H new ATOM 0 HA LYS A 6 1.461 -8.168 -2.472 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.562 -8.678 -3.665 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.902 -8.047 -5.161 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.647 -5.788 -4.118 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.252 -6.409 -2.595 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.441 -6.917 -3.587 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.852 -6.562 -5.199 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.280 -4.177 -4.254 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.311 -4.607 -2.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.258 -3.499 -5.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.175 -4.599 -4.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.369 -5.122 -5.592 1.00 0.00 H new ATOM 96 N ILE A 7 0.183 -7.223 -5.379 1.00 0.00 N ATOM 97 CA ILE A 7 -0.720 -6.265 -6.005 1.00 0.00 C ATOM 98 C ILE A 7 -2.039 -6.213 -5.242 1.00 0.00 C ATOM 99 O ILE A 7 -2.477 -5.144 -4.818 1.00 0.00 O ATOM 100 CB ILE A 7 -0.984 -6.664 -7.461 1.00 0.00 C ATOM 101 CG1 ILE A 7 0.346 -6.759 -8.217 1.00 0.00 C ATOM 102 CG2 ILE A 7 -1.877 -5.615 -8.132 1.00 0.00 C ATOM 103 CD1 ILE A 7 0.175 -7.662 -9.439 1.00 0.00 C ATOM 0 H ILE A 7 0.529 -7.951 -6.005 1.00 0.00 H new ATOM 0 HA ILE A 7 -0.254 -5.280 -5.983 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.485 -7.632 -7.482 1.00 0.00 H new ATOM 0 HG12 ILE A 7 0.671 -5.766 -8.528 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.121 -7.158 -7.562 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.062 -5.903 -9.167 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.825 -5.550 -7.599 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.380 -4.645 -8.109 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.121 -7.730 -9.977 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -0.131 -8.657 -9.116 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.587 -7.244 -10.097 1.00 0.00 H new ATOM 115 N ALA A 8 -2.656 -7.385 -5.072 1.00 0.00 N ATOM 116 CA ALA A 8 -3.924 -7.485 -4.359 1.00 0.00 C ATOM 117 C ALA A 8 -3.804 -6.894 -2.959 1.00 0.00 C ATOM 118 O ALA A 8 -4.750 -6.294 -2.450 1.00 0.00 O ATOM 119 CB ALA A 8 -4.355 -8.949 -4.264 1.00 0.00 C ATOM 0 H ALA A 8 -2.296 -8.274 -5.419 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.674 -6.921 -4.913 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.303 -9.015 -3.730 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.474 -9.359 -5.267 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.596 -9.518 -3.727 1.00 0.00 H new ATOM 125 N ARG A 9 -2.637 -7.055 -2.340 1.00 0.00 N ATOM 126 CA ARG A 9 -2.424 -6.513 -1.005 1.00 0.00 C ATOM 127 C ARG A 9 -2.515 -4.989 -1.036 1.00 0.00 C ATOM 128 O ARG A 9 -3.172 -4.382 -0.196 1.00 0.00 O ATOM 129 CB ARG A 9 -1.054 -6.935 -0.464 1.00 0.00 C ATOM 130 CG ARG A 9 -0.887 -6.403 0.965 1.00 0.00 C ATOM 131 CD ARG A 9 0.413 -6.937 1.568 1.00 0.00 C ATOM 132 NE ARG A 9 0.366 -6.836 3.025 1.00 0.00 N ATOM 133 CZ ARG A 9 1.326 -7.353 3.790 1.00 0.00 C ATOM 134 NH1 ARG A 9 2.342 -7.965 3.246 1.00 0.00 N ATOM 135 NH2 ARG A 9 1.250 -7.247 5.089 1.00 0.00 N ATOM 0 H ARG A 9 -1.837 -7.549 -2.736 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.199 -6.908 -0.348 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.966 -8.021 -0.472 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.262 -6.546 -1.104 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.875 -5.313 0.958 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.735 -6.708 1.578 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.561 -7.975 1.272 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.261 -6.371 1.183 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.420 -6.359 3.466 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.403 -8.049 2.231 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.075 -8.359 3.835 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.457 -6.769 5.516 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.984 -7.642 5.677 1.00 0.00 H new ATOM 149 N ILE A 10 -1.843 -4.384 -2.015 1.00 0.00 N ATOM 150 CA ILE A 10 -1.840 -2.931 -2.156 1.00 0.00 C ATOM 151 C ILE A 10 -3.265 -2.376 -2.153 1.00 0.00 C ATOM 152 O ILE A 10 -3.642 -1.629 -1.250 1.00 0.00 O ATOM 153 CB ILE A 10 -1.131 -2.531 -3.456 1.00 0.00 C ATOM 154 CG1 ILE A 10 0.345 -2.940 -3.384 1.00 0.00 C ATOM 155 CG2 ILE A 10 -1.228 -1.014 -3.654 1.00 0.00 C ATOM 156 CD1 ILE A 10 0.977 -2.840 -4.776 1.00 0.00 C ATOM 0 H ILE A 10 -1.295 -4.877 -2.720 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.304 -2.509 -1.306 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.610 -3.037 -4.294 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.877 -2.295 -2.685 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.432 -3.959 -3.007 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.723 -0.735 -4.579 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.276 -0.721 -3.710 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.754 -0.506 -2.814 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.026 -3.131 -4.721 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.451 -3.504 -5.463 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.904 -1.814 -5.136 1.00 0.00 H new ATOM 168 N ASN A 11 -4.049 -2.742 -3.168 1.00 0.00 N ATOM 169 CA ASN A 11 -5.430 -2.263 -3.263 1.00 0.00 C ATOM 170 C ASN A 11 -6.241 -2.703 -2.047 1.00 0.00 C ATOM 171 O ASN A 11 -7.071 -1.948 -1.539 1.00 0.00 O ATOM 172 CB ASN A 11 -6.099 -2.769 -4.553 1.00 0.00 C ATOM 173 CG ASN A 11 -5.844 -4.259 -4.749 1.00 0.00 C ATOM 174 OD1 ASN A 11 -4.784 -4.756 -4.398 1.00 0.00 O ATOM 175 ND2 ASN A 11 -6.760 -5.004 -5.306 1.00 0.00 N ATOM 0 H ASN A 11 -3.758 -3.359 -3.926 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.403 -1.174 -3.290 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -7.172 -2.582 -4.508 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.714 -2.214 -5.409 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.591 -6.000 -5.448 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -7.645 -4.590 -5.599 1.00 0.00 H new ATOM 182 N GLU A 12 -5.993 -3.924 -1.576 1.00 0.00 N ATOM 183 CA GLU A 12 -6.703 -4.441 -0.409 1.00 0.00 C ATOM 184 C GLU A 12 -6.422 -3.570 0.814 1.00 0.00 C ATOM 185 O GLU A 12 -7.347 -3.101 1.478 1.00 0.00 O ATOM 186 CB GLU A 12 -6.275 -5.884 -0.124 1.00 0.00 C ATOM 187 CG GLU A 12 -7.039 -6.418 1.091 1.00 0.00 C ATOM 188 CD GLU A 12 -6.886 -7.933 1.180 1.00 0.00 C ATOM 189 OE1 GLU A 12 -5.768 -8.386 1.372 1.00 0.00 O ATOM 190 OE2 GLU A 12 -7.887 -8.619 1.054 1.00 0.00 O ATOM 0 H GLU A 12 -5.313 -4.568 -1.980 1.00 0.00 H new ATOM 0 HA GLU A 12 -7.772 -4.421 -0.620 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -6.472 -6.511 -0.994 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -5.202 -5.925 0.062 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -6.662 -5.952 2.001 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.094 -6.155 1.012 1.00 0.00 H new ATOM 197 N LEU A 13 -5.137 -3.359 1.098 1.00 0.00 N ATOM 198 CA LEU A 13 -4.731 -2.542 2.239 1.00 0.00 C ATOM 199 C LEU A 13 -5.290 -1.130 2.107 1.00 0.00 C ATOM 200 O LEU A 13 -5.760 -0.549 3.084 1.00 0.00 O ATOM 201 CB LEU A 13 -3.200 -2.484 2.326 1.00 0.00 C ATOM 202 CG LEU A 13 -2.758 -2.511 3.794 1.00 0.00 C ATOM 203 CD1 LEU A 13 -1.233 -2.637 3.865 1.00 0.00 C ATOM 204 CD2 LEU A 13 -3.194 -1.218 4.492 1.00 0.00 C ATOM 0 H LEU A 13 -4.363 -3.741 0.555 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.127 -2.996 3.148 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.765 -3.328 1.791 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.834 -1.578 1.844 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.220 -3.363 4.292 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.918 -2.656 4.908 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.921 -3.559 3.374 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.774 -1.785 3.363 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.877 -1.243 5.535 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.736 -0.363 3.994 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.279 -1.127 4.444 1.00 0.00 H new ATOM 216 N ALA A 14 -5.242 -0.588 0.891 1.00 0.00 N ATOM 217 CA ALA A 14 -5.755 0.756 0.645 1.00 0.00 C ATOM 218 C ALA A 14 -7.205 0.856 1.107 1.00 0.00 C ATOM 219 O ALA A 14 -7.557 1.745 1.883 1.00 0.00 O ATOM 220 CB ALA A 14 -5.661 1.092 -0.845 1.00 0.00 C ATOM 0 H ALA A 14 -4.857 -1.054 0.069 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.152 1.469 1.208 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.047 2.097 -1.016 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.620 1.044 -1.164 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.250 0.375 -1.417 1.00 0.00 H new ATOM 226 N ALA A 15 -8.038 -0.071 0.634 1.00 0.00 N ATOM 227 CA ALA A 15 -9.448 -0.089 1.015 1.00 0.00 C ATOM 228 C ALA A 15 -9.587 -0.331 2.516 1.00 0.00 C ATOM 229 O ALA A 15 -10.439 0.264 3.178 1.00 0.00 O ATOM 230 CB ALA A 15 -10.181 -1.191 0.245 1.00 0.00 C ATOM 0 H ALA A 15 -7.763 -0.814 -0.009 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.889 0.877 0.770 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.232 -1.199 0.534 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.100 -1.002 -0.825 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.733 -2.157 0.478 1.00 0.00 H new ATOM 236 N LYS A 16 -8.733 -1.204 3.045 1.00 0.00 N ATOM 237 CA LYS A 16 -8.751 -1.515 4.470 1.00 0.00 C ATOM 238 C LYS A 16 -8.466 -0.255 5.273 1.00 0.00 C ATOM 239 O LYS A 16 -9.304 0.197 6.052 1.00 0.00 O ATOM 240 CB LYS A 16 -7.705 -2.589 4.793 1.00 0.00 C ATOM 241 CG LYS A 16 -8.056 -3.265 6.122 1.00 0.00 C ATOM 242 CD LYS A 16 -6.906 -4.181 6.552 1.00 0.00 C ATOM 243 CE LYS A 16 -7.253 -4.856 7.881 1.00 0.00 C ATOM 244 NZ LYS A 16 -6.126 -5.737 8.297 1.00 0.00 N ATOM 0 H LYS A 16 -8.024 -1.706 2.511 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.737 -1.896 4.736 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -7.671 -3.330 3.994 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.714 -2.139 4.853 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.240 -2.511 6.888 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.974 -3.843 6.016 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.724 -4.935 5.787 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.987 -3.603 6.655 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.442 -4.103 8.646 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.167 -5.441 7.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.360 -6.197 9.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.966 -6.463 7.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.264 -5.167 8.412 1.00 0.00 H new ATOM 258 N ALA A 17 -7.282 0.314 5.058 1.00 0.00 N ATOM 259 CA ALA A 17 -6.890 1.538 5.747 1.00 0.00 C ATOM 260 C ALA A 17 -7.892 2.645 5.458 1.00 0.00 C ATOM 261 O ALA A 17 -7.987 3.611 6.210 1.00 0.00 O ATOM 262 CB ALA A 17 -5.494 1.971 5.295 1.00 0.00 C ATOM 0 H ALA A 17 -6.581 -0.052 4.414 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.873 1.346 6.820 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.211 2.886 5.815 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -4.776 1.184 5.527 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.499 2.152 4.220 1.00 0.00 H new ATOM 268 N LYS A 18 -8.657 2.493 4.374 1.00 0.00 N ATOM 269 CA LYS A 18 -9.663 3.495 4.041 1.00 0.00 C ATOM 270 C LYS A 18 -10.659 3.578 5.189 1.00 0.00 C ATOM 271 O LYS A 18 -10.721 4.581 5.902 1.00 0.00 O ATOM 272 CB LYS A 18 -10.388 3.129 2.741 1.00 0.00 C ATOM 273 CG LYS A 18 -11.076 4.372 2.170 1.00 0.00 C ATOM 274 CD LYS A 18 -11.742 4.020 0.836 1.00 0.00 C ATOM 275 CE LYS A 18 -12.938 4.944 0.597 1.00 0.00 C ATOM 276 NZ LYS A 18 -13.493 4.694 -0.762 1.00 0.00 N ATOM 0 H LYS A 18 -8.600 1.705 3.728 1.00 0.00 H new ATOM 0 HA LYS A 18 -9.178 4.460 3.892 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -9.678 2.729 2.017 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.124 2.348 2.931 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.821 4.744 2.874 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.348 5.170 2.026 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.024 4.121 0.022 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.069 2.980 0.845 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -13.704 4.768 1.352 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.631 5.986 0.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -14.306 5.321 -0.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.761 4.883 -1.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -13.800 3.703 -0.835 1.00 0.00 H new ATOM 290 N ALA A 19 -11.408 2.495 5.385 1.00 0.00 N ATOM 291 CA ALA A 19 -12.368 2.432 6.480 1.00 0.00 C ATOM 292 C ALA A 19 -11.628 2.160 7.792 1.00 0.00 C ATOM 293 O ALA A 19 -12.219 2.198 8.871 1.00 0.00 O ATOM 294 CB ALA A 19 -13.390 1.321 6.216 1.00 0.00 C ATOM 0 H ALA A 19 -11.368 1.657 4.805 1.00 0.00 H new ATOM 0 HA ALA A 19 -12.894 3.384 6.553 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -14.104 1.280 7.039 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -13.920 1.527 5.286 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -12.874 0.364 6.135 1.00 0.00 H new ATOM 300 N GLY A 20 -10.325 1.889 7.675 1.00 0.00 N ATOM 301 CA GLY A 20 -9.484 1.611 8.837 1.00 0.00 C ATOM 302 C GLY A 20 -8.673 2.843 9.229 1.00 0.00 C ATOM 303 O GLY A 20 -7.827 2.781 10.123 1.00 0.00 O ATOM 0 H GLY A 20 -9.831 1.857 6.783 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -10.107 1.299 9.675 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.811 0.783 8.614 1.00 0.00 H new ATOM 307 N VAL A 21 -8.939 3.956 8.542 1.00 0.00 N ATOM 308 CA VAL A 21 -8.250 5.219 8.792 1.00 0.00 C ATOM 309 C VAL A 21 -6.837 5.176 8.234 1.00 0.00 C ATOM 310 O VAL A 21 -6.511 5.916 7.308 1.00 0.00 O ATOM 311 CB VAL A 21 -8.205 5.526 10.296 1.00 0.00 C ATOM 312 CG1 VAL A 21 -8.073 7.037 10.510 1.00 0.00 C ATOM 313 CG2 VAL A 21 -9.495 5.028 10.956 1.00 0.00 C ATOM 0 H VAL A 21 -9.636 4.005 7.799 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.806 6.010 8.289 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.348 5.022 10.743 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.041 7.252 11.578 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -7.155 7.392 10.041 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -8.928 7.544 10.063 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -9.465 5.245 12.024 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.351 5.532 10.507 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.588 3.952 10.807 1.00 0.00 H new ATOM 323 N ILE A 22 -6.027 4.294 8.822 1.00 0.00 N ATOM 324 CA ILE A 22 -4.616 4.086 8.445 1.00 0.00 C ATOM 325 C ILE A 22 -3.740 4.148 9.693 1.00 0.00 C ATOM 326 O ILE A 22 -3.942 4.999 10.560 1.00 0.00 O ATOM 327 CB ILE A 22 -4.112 5.128 7.427 1.00 0.00 C ATOM 328 CG1 ILE A 22 -2.680 4.775 6.993 1.00 0.00 C ATOM 329 CG2 ILE A 22 -4.114 6.526 8.059 1.00 0.00 C ATOM 330 CD1 ILE A 22 -2.721 3.724 5.881 1.00 0.00 C ATOM 0 H ILE A 22 -6.332 3.691 9.586 1.00 0.00 H new ATOM 0 HA ILE A 22 -4.553 3.106 7.973 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.773 5.122 6.561 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -2.165 5.669 6.642 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.115 4.395 7.844 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.756 7.255 7.332 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.128 6.786 8.364 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.460 6.532 8.931 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -1.704 3.477 5.576 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.219 2.826 6.247 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.270 4.120 5.026 1.00 0.00 H new ATOM 342 N THR A 23 -2.765 3.248 9.772 1.00 0.00 N ATOM 343 CA THR A 23 -1.855 3.212 10.913 1.00 0.00 C ATOM 344 C THR A 23 -0.478 3.725 10.504 1.00 0.00 C ATOM 345 O THR A 23 -0.089 3.613 9.341 1.00 0.00 O ATOM 346 CB THR A 23 -1.736 1.781 11.452 1.00 0.00 C ATOM 347 OG1 THR A 23 -0.995 0.991 10.534 1.00 0.00 O ATOM 348 CG2 THR A 23 -3.131 1.178 11.631 1.00 0.00 C ATOM 0 H THR A 23 -2.585 2.537 9.064 1.00 0.00 H new ATOM 0 HA THR A 23 -2.256 3.854 11.697 1.00 0.00 H new ATOM 0 HB THR A 23 -1.225 1.800 12.415 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.917 0.077 10.878 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.042 0.161 12.014 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.701 1.783 12.336 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.646 1.160 10.670 1.00 0.00 H new ATOM 356 N GLU A 24 0.252 4.285 11.463 1.00 0.00 N ATOM 357 CA GLU A 24 1.588 4.812 11.191 1.00 0.00 C ATOM 358 C GLU A 24 2.433 3.769 10.465 1.00 0.00 C ATOM 359 O GLU A 24 3.099 4.074 9.475 1.00 0.00 O ATOM 360 CB GLU A 24 2.276 5.205 12.502 1.00 0.00 C ATOM 361 CG GLU A 24 1.641 6.485 13.057 1.00 0.00 C ATOM 362 CD GLU A 24 0.230 6.196 13.564 1.00 0.00 C ATOM 363 OE1 GLU A 24 0.107 5.456 14.528 1.00 0.00 O ATOM 364 OE2 GLU A 24 -0.707 6.716 12.981 1.00 0.00 O ATOM 0 H GLU A 24 -0.055 4.386 12.430 1.00 0.00 H new ATOM 0 HA GLU A 24 1.489 5.693 10.557 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.184 4.398 13.228 1.00 0.00 H new ATOM 0 HB3 GLU A 24 3.341 5.361 12.332 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.253 6.881 13.868 1.00 0.00 H new ATOM 0 HG3 GLU A 24 1.607 7.249 12.280 1.00 0.00 H new ATOM 371 N GLU A 25 2.392 2.538 10.969 1.00 0.00 N ATOM 372 CA GLU A 25 3.149 1.442 10.373 1.00 0.00 C ATOM 373 C GLU A 25 2.713 1.204 8.927 1.00 0.00 C ATOM 374 O GLU A 25 3.547 1.092 8.028 1.00 0.00 O ATOM 375 CB GLU A 25 2.944 0.157 11.185 1.00 0.00 C ATOM 376 CG GLU A 25 2.915 0.484 12.684 1.00 0.00 C ATOM 377 CD GLU A 25 3.105 -0.790 13.505 1.00 0.00 C ATOM 378 OE1 GLU A 25 2.495 -1.791 13.165 1.00 0.00 O ATOM 379 OE2 GLU A 25 3.857 -0.745 14.466 1.00 0.00 O ATOM 0 H GLU A 25 1.843 2.275 11.788 1.00 0.00 H new ATOM 0 HA GLU A 25 4.204 1.715 10.382 1.00 0.00 H new ATOM 0 HB2 GLU A 25 2.011 -0.324 10.891 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.747 -0.549 10.974 1.00 0.00 H new ATOM 0 HG2 GLU A 25 3.701 1.200 12.923 1.00 0.00 H new ATOM 0 HG3 GLU A 25 1.966 0.954 12.943 1.00 0.00 H new ATOM 386 N GLU A 26 1.398 1.120 8.716 1.00 0.00 N ATOM 387 CA GLU A 26 0.853 0.887 7.379 1.00 0.00 C ATOM 388 C GLU A 26 1.181 2.047 6.444 1.00 0.00 C ATOM 389 O GLU A 26 1.672 1.839 5.335 1.00 0.00 O ATOM 390 CB GLU A 26 -0.667 0.711 7.456 1.00 0.00 C ATOM 391 CG GLU A 26 -1.001 -0.679 8.013 1.00 0.00 C ATOM 392 CD GLU A 26 -2.501 -0.801 8.301 1.00 0.00 C ATOM 393 OE1 GLU A 26 -3.224 0.149 8.041 1.00 0.00 O ATOM 394 OE2 GLU A 26 -2.905 -1.847 8.782 1.00 0.00 O ATOM 0 H GLU A 26 0.695 1.209 9.450 1.00 0.00 H new ATOM 0 HA GLU A 26 1.309 -0.020 6.983 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.100 1.482 8.093 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -1.107 0.832 6.466 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -0.699 -1.445 7.298 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.435 -0.856 8.927 1.00 0.00 H new ATOM 401 N LYS A 27 0.900 3.266 6.896 1.00 0.00 N ATOM 402 CA LYS A 27 1.163 4.456 6.091 1.00 0.00 C ATOM 403 C LYS A 27 2.592 4.442 5.556 1.00 0.00 C ATOM 404 O LYS A 27 2.821 4.653 4.364 1.00 0.00 O ATOM 405 CB LYS A 27 0.940 5.713 6.935 1.00 0.00 C ATOM 406 CG LYS A 27 0.678 6.911 6.019 1.00 0.00 C ATOM 407 CD LYS A 27 0.490 8.172 6.865 1.00 0.00 C ATOM 408 CE LYS A 27 -0.113 9.283 6.003 1.00 0.00 C ATOM 409 NZ LYS A 27 0.183 10.606 6.623 1.00 0.00 N ATOM 0 H LYS A 27 0.492 3.456 7.811 1.00 0.00 H new ATOM 0 HA LYS A 27 0.476 4.459 5.245 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.095 5.566 7.607 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.814 5.904 7.558 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.512 7.044 5.330 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.210 6.731 5.413 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.163 7.960 7.712 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.448 8.494 7.274 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.300 9.241 4.995 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.190 9.144 5.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.226 11.363 6.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.231 10.643 7.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.213 10.737 6.687 1.00 0.00 H new ATOM 423 N ALA A 28 3.550 4.185 6.445 1.00 0.00 N ATOM 424 CA ALA A 28 4.956 4.139 6.052 1.00 0.00 C ATOM 425 C ALA A 28 5.179 3.051 5.007 1.00 0.00 C ATOM 426 O ALA A 28 5.819 3.284 3.982 1.00 0.00 O ATOM 427 CB ALA A 28 5.833 3.870 7.277 1.00 0.00 C ATOM 0 H ALA A 28 3.380 4.007 7.435 1.00 0.00 H new ATOM 0 HA ALA A 28 5.229 5.102 5.621 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.880 3.837 6.975 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.691 4.666 8.008 1.00 0.00 H new ATOM 0 HB3 ALA A 28 5.554 2.915 7.722 1.00 0.00 H new ATOM 433 N GLU A 29 4.639 1.864 5.272 1.00 0.00 N ATOM 434 CA GLU A 29 4.774 0.744 4.346 1.00 0.00 C ATOM 435 C GLU A 29 4.192 1.108 2.984 1.00 0.00 C ATOM 436 O GLU A 29 4.880 1.051 1.965 1.00 0.00 O ATOM 437 CB GLU A 29 4.044 -0.484 4.905 1.00 0.00 C ATOM 438 CG GLU A 29 4.451 -1.734 4.117 1.00 0.00 C ATOM 439 CD GLU A 29 5.863 -2.162 4.508 1.00 0.00 C ATOM 440 OE1 GLU A 29 6.008 -2.763 5.559 1.00 0.00 O ATOM 441 OE2 GLU A 29 6.777 -1.878 3.750 1.00 0.00 O ATOM 0 H GLU A 29 4.106 1.654 6.116 1.00 0.00 H new ATOM 0 HA GLU A 29 5.833 0.515 4.228 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.286 -0.613 5.960 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.966 -0.338 4.841 1.00 0.00 H new ATOM 0 HG2 GLU A 29 3.749 -2.544 4.316 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.407 -1.530 3.047 1.00 0.00 H new ATOM 448 N GLN A 30 2.914 1.476 2.986 1.00 0.00 N ATOM 449 CA GLN A 30 2.210 1.849 1.762 1.00 0.00 C ATOM 450 C GLN A 30 3.013 2.850 0.930 1.00 0.00 C ATOM 451 O GLN A 30 2.950 2.831 -0.299 1.00 0.00 O ATOM 452 CB GLN A 30 0.850 2.458 2.118 1.00 0.00 C ATOM 453 CG GLN A 30 0.023 1.447 2.922 1.00 0.00 C ATOM 454 CD GLN A 30 -1.164 0.964 2.093 1.00 0.00 C ATOM 455 OE1 GLN A 30 -1.012 0.091 1.237 1.00 0.00 O ATOM 456 NE2 GLN A 30 -2.345 1.483 2.297 1.00 0.00 N ATOM 0 H GLN A 30 2.341 1.524 3.828 1.00 0.00 H new ATOM 0 HA GLN A 30 2.075 0.947 1.166 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.990 3.370 2.698 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.317 2.737 1.209 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.647 0.600 3.207 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.331 1.907 3.845 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.469 2.206 3.006 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.143 1.166 1.747 1.00 0.00 H new ATOM 465 N GLN A 31 3.759 3.724 1.603 1.00 0.00 N ATOM 466 CA GLN A 31 4.559 4.731 0.905 1.00 0.00 C ATOM 467 C GLN A 31 5.504 4.077 -0.100 1.00 0.00 C ATOM 468 O GLN A 31 5.495 4.416 -1.285 1.00 0.00 O ATOM 469 CB GLN A 31 5.371 5.548 1.916 1.00 0.00 C ATOM 470 CG GLN A 31 6.016 6.747 1.213 1.00 0.00 C ATOM 471 CD GLN A 31 6.833 7.559 2.213 1.00 0.00 C ATOM 472 OE1 GLN A 31 6.267 8.229 3.078 1.00 0.00 O ATOM 473 NE2 GLN A 31 8.136 7.542 2.146 1.00 0.00 N ATOM 0 H GLN A 31 3.827 3.757 2.620 1.00 0.00 H new ATOM 0 HA GLN A 31 3.879 5.390 0.365 1.00 0.00 H new ATOM 0 HB2 GLN A 31 4.724 5.892 2.723 1.00 0.00 H new ATOM 0 HB3 GLN A 31 6.140 4.923 2.369 1.00 0.00 H new ATOM 0 HG2 GLN A 31 6.657 6.402 0.402 1.00 0.00 H new ATOM 0 HG3 GLN A 31 5.245 7.375 0.765 1.00 0.00 H new ATOM 0 HE21 GLN A 31 8.603 6.987 1.429 1.00 0.00 H new ATOM 0 HE22 GLN A 31 8.688 8.084 2.811 1.00 0.00 H new ATOM 482 N LYS A 32 6.321 3.145 0.382 1.00 0.00 N ATOM 483 CA LYS A 32 7.276 2.453 -0.479 1.00 0.00 C ATOM 484 C LYS A 32 6.562 1.684 -1.587 1.00 0.00 C ATOM 485 O LYS A 32 6.858 1.864 -2.765 1.00 0.00 O ATOM 486 CB LYS A 32 8.122 1.484 0.353 1.00 0.00 C ATOM 487 CG LYS A 32 9.189 2.267 1.126 1.00 0.00 C ATOM 488 CD LYS A 32 10.047 1.295 1.942 1.00 0.00 C ATOM 489 CE LYS A 32 11.131 2.073 2.694 1.00 0.00 C ATOM 490 NZ LYS A 32 10.551 2.665 3.933 1.00 0.00 N ATOM 0 H LYS A 32 6.342 2.852 1.359 1.00 0.00 H new ATOM 0 HA LYS A 32 7.920 3.202 -0.939 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.486 0.934 1.047 1.00 0.00 H new ATOM 0 HB3 LYS A 32 8.596 0.748 -0.297 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.816 2.828 0.433 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.715 2.993 1.787 1.00 0.00 H new ATOM 0 HD2 LYS A 32 9.422 0.747 2.648 1.00 0.00 H new ATOM 0 HD3 LYS A 32 10.505 0.558 1.283 1.00 0.00 H new ATOM 0 HE2 LYS A 32 11.959 1.411 2.948 1.00 0.00 H new ATOM 0 HE3 LYS A 32 11.536 2.860 2.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 11.288 3.193 4.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.775 3.310 3.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 10.185 1.906 4.542 1.00 0.00 H new ATOM 504 N LEU A 33 5.630 0.817 -1.199 1.00 0.00 N ATOM 505 CA LEU A 33 4.888 0.013 -2.171 1.00 0.00 C ATOM 506 C LEU A 33 4.221 0.895 -3.228 1.00 0.00 C ATOM 507 O LEU A 33 4.147 0.523 -4.400 1.00 0.00 O ATOM 508 CB LEU A 33 3.819 -0.824 -1.456 1.00 0.00 C ATOM 509 CG LEU A 33 4.436 -1.553 -0.255 1.00 0.00 C ATOM 510 CD1 LEU A 33 3.420 -2.546 0.318 1.00 0.00 C ATOM 511 CD2 LEU A 33 5.693 -2.312 -0.697 1.00 0.00 C ATOM 0 H LEU A 33 5.371 0.653 -0.226 1.00 0.00 H new ATOM 0 HA LEU A 33 5.599 -0.646 -2.670 1.00 0.00 H new ATOM 0 HB2 LEU A 33 3.005 -0.180 -1.122 1.00 0.00 H new ATOM 0 HB3 LEU A 33 3.389 -1.547 -2.149 1.00 0.00 H new ATOM 0 HG LEU A 33 4.705 -0.822 0.508 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.859 -3.064 1.171 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.528 -2.009 0.639 1.00 0.00 H new ATOM 0 HD13 LEU A 33 3.150 -3.273 -0.448 1.00 0.00 H new ATOM 0 HD21 LEU A 33 6.127 -2.828 0.160 1.00 0.00 H new ATOM 0 HD22 LEU A 33 5.428 -3.041 -1.463 1.00 0.00 H new ATOM 0 HD23 LEU A 33 6.419 -1.608 -1.103 1.00 0.00 H new ATOM 523 N ARG A 34 3.730 2.056 -2.804 1.00 0.00 N ATOM 524 CA ARG A 34 3.059 2.977 -3.719 1.00 0.00 C ATOM 525 C ARG A 34 4.052 3.614 -4.688 1.00 0.00 C ATOM 526 O ARG A 34 3.924 3.466 -5.903 1.00 0.00 O ATOM 527 CB ARG A 34 2.344 4.071 -2.920 1.00 0.00 C ATOM 528 CG ARG A 34 1.438 4.884 -3.850 1.00 0.00 C ATOM 529 CD ARG A 34 0.735 5.981 -3.045 1.00 0.00 C ATOM 530 NE ARG A 34 -0.506 6.379 -3.703 1.00 0.00 N ATOM 531 CZ ARG A 34 -1.644 5.715 -3.506 1.00 0.00 C ATOM 532 NH1 ARG A 34 -1.674 4.677 -2.713 1.00 0.00 N ATOM 533 NH2 ARG A 34 -2.734 6.104 -4.109 1.00 0.00 N ATOM 0 H ARG A 34 3.783 2.381 -1.839 1.00 0.00 H new ATOM 0 HA ARG A 34 2.332 2.410 -4.300 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.753 3.623 -2.121 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.076 4.726 -2.446 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.027 5.328 -4.653 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.701 4.232 -4.318 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.521 5.622 -2.038 1.00 0.00 H new ATOM 0 HD3 ARG A 34 1.393 6.844 -2.943 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.502 7.185 -4.328 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.823 4.371 -2.241 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.548 4.173 -2.566 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -2.713 6.914 -4.729 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -3.607 5.598 -3.961 1.00 0.00 H new ATOM 547 N GLN A 35 5.033 4.330 -4.143 1.00 0.00 N ATOM 548 CA GLN A 35 6.035 4.997 -4.969 1.00 0.00 C ATOM 549 C GLN A 35 6.835 3.982 -5.789 1.00 0.00 C ATOM 550 O GLN A 35 7.299 4.290 -6.887 1.00 0.00 O ATOM 551 CB GLN A 35 6.975 5.826 -4.082 1.00 0.00 C ATOM 552 CG GLN A 35 7.975 4.911 -3.365 1.00 0.00 C ATOM 553 CD GLN A 35 9.228 4.718 -4.218 1.00 0.00 C ATOM 554 OE1 GLN A 35 9.430 5.426 -5.205 1.00 0.00 O ATOM 555 NE2 GLN A 35 10.089 3.794 -3.893 1.00 0.00 N ATOM 0 H GLN A 35 5.155 4.462 -3.139 1.00 0.00 H new ATOM 0 HA GLN A 35 5.522 5.661 -5.665 1.00 0.00 H new ATOM 0 HB2 GLN A 35 7.510 6.555 -4.690 1.00 0.00 H new ATOM 0 HB3 GLN A 35 6.394 6.386 -3.349 1.00 0.00 H new ATOM 0 HG2 GLN A 35 8.246 5.343 -2.402 1.00 0.00 H new ATOM 0 HG3 GLN A 35 7.513 3.945 -3.163 1.00 0.00 H new ATOM 0 HE21 GLN A 35 9.923 3.207 -3.076 1.00 0.00 H new ATOM 0 HE22 GLN A 35 10.929 3.658 -4.456 1.00 0.00 H new ATOM 564 N GLU A 36 6.986 2.774 -5.250 1.00 0.00 N ATOM 565 CA GLU A 36 7.726 1.722 -5.942 1.00 0.00 C ATOM 566 C GLU A 36 6.998 1.310 -7.218 1.00 0.00 C ATOM 567 O GLU A 36 7.609 1.191 -8.280 1.00 0.00 O ATOM 568 CB GLU A 36 7.893 0.507 -5.018 1.00 0.00 C ATOM 569 CG GLU A 36 8.397 -0.704 -5.818 1.00 0.00 C ATOM 570 CD GLU A 36 7.224 -1.432 -6.479 1.00 0.00 C ATOM 571 OE1 GLU A 36 6.271 -1.742 -5.781 1.00 0.00 O ATOM 572 OE2 GLU A 36 7.298 -1.668 -7.674 1.00 0.00 O ATOM 0 H GLU A 36 6.609 2.501 -4.343 1.00 0.00 H new ATOM 0 HA GLU A 36 8.710 2.106 -6.211 1.00 0.00 H new ATOM 0 HB2 GLU A 36 8.596 0.743 -4.219 1.00 0.00 H new ATOM 0 HB3 GLU A 36 6.941 0.268 -4.544 1.00 0.00 H new ATOM 0 HG2 GLU A 36 9.105 -0.376 -6.579 1.00 0.00 H new ATOM 0 HG3 GLU A 36 8.932 -1.387 -5.158 1.00 0.00 H new ATOM 579 N TYR A 37 5.688 1.089 -7.099 1.00 0.00 N ATOM 580 CA TYR A 37 4.876 0.684 -8.244 1.00 0.00 C ATOM 581 C TYR A 37 5.106 1.618 -9.429 1.00 0.00 C ATOM 582 O TYR A 37 5.158 1.174 -10.577 1.00 0.00 O ATOM 583 CB TYR A 37 3.392 0.694 -7.864 1.00 0.00 C ATOM 584 CG TYR A 37 2.568 0.214 -9.037 1.00 0.00 C ATOM 585 CD1 TYR A 37 2.559 -1.143 -9.379 1.00 0.00 C ATOM 586 CD2 TYR A 37 1.813 1.127 -9.785 1.00 0.00 C ATOM 587 CE1 TYR A 37 1.798 -1.588 -10.466 1.00 0.00 C ATOM 588 CE2 TYR A 37 1.052 0.683 -10.872 1.00 0.00 C ATOM 589 CZ TYR A 37 1.044 -0.675 -11.213 1.00 0.00 C ATOM 590 OH TYR A 37 0.295 -1.113 -12.286 1.00 0.00 O ATOM 0 H TYR A 37 5.170 1.183 -6.225 1.00 0.00 H new ATOM 0 HA TYR A 37 5.171 -0.325 -8.532 1.00 0.00 H new ATOM 0 HB2 TYR A 37 3.223 0.052 -7.000 1.00 0.00 H new ATOM 0 HB3 TYR A 37 3.086 1.700 -7.578 1.00 0.00 H new ATOM 0 HD1 TYR A 37 3.140 -1.848 -8.803 1.00 0.00 H new ATOM 0 HD2 TYR A 37 1.818 2.175 -9.522 1.00 0.00 H new ATOM 0 HE1 TYR A 37 1.792 -2.636 -10.729 1.00 0.00 H new ATOM 0 HE2 TYR A 37 0.471 1.388 -11.448 1.00 0.00 H new ATOM 0 HH TYR A 37 -0.168 -0.352 -12.694 1.00 0.00 H new ATOM 600 N LEU A 38 5.243 2.910 -9.143 1.00 0.00 N ATOM 601 CA LEU A 38 5.470 3.897 -10.195 1.00 0.00 C ATOM 602 C LEU A 38 6.714 3.532 -10.998 1.00 0.00 C ATOM 603 O LEU A 38 6.640 3.303 -12.206 1.00 0.00 O ATOM 604 CB LEU A 38 5.647 5.292 -9.584 1.00 0.00 C ATOM 605 CG LEU A 38 4.526 5.569 -8.575 1.00 0.00 C ATOM 606 CD1 LEU A 38 4.643 7.009 -8.069 1.00 0.00 C ATOM 607 CD2 LEU A 38 3.162 5.372 -9.248 1.00 0.00 C ATOM 0 H LEU A 38 5.201 3.296 -8.200 1.00 0.00 H new ATOM 0 HA LEU A 38 4.604 3.903 -10.857 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.617 5.362 -9.091 1.00 0.00 H new ATOM 0 HB3 LEU A 38 5.634 6.047 -10.370 1.00 0.00 H new ATOM 0 HG LEU A 38 4.616 4.878 -7.737 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.847 7.208 -7.351 1.00 0.00 H new ATOM 0 HD12 LEU A 38 5.610 7.147 -7.586 1.00 0.00 H new ATOM 0 HD13 LEU A 38 4.555 7.698 -8.909 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.369 5.570 -8.527 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.068 6.060 -10.089 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.078 4.346 -9.607 1.00 0.00 H new ATOM 619 N LYS A 39 7.853 3.474 -10.313 1.00 0.00 N ATOM 620 CA LYS A 39 9.112 3.129 -10.962 1.00 0.00 C ATOM 621 C LYS A 39 9.080 1.681 -11.447 1.00 0.00 C ATOM 622 O LYS A 39 9.913 1.266 -12.255 1.00 0.00 O ATOM 623 CB LYS A 39 10.274 3.320 -9.979 1.00 0.00 C ATOM 624 CG LYS A 39 10.620 4.811 -9.861 1.00 0.00 C ATOM 625 CD LYS A 39 9.439 5.575 -9.251 1.00 0.00 C ATOM 626 CE LYS A 39 9.906 6.948 -8.761 1.00 0.00 C ATOM 627 NZ LYS A 39 8.810 7.942 -8.941 1.00 0.00 N ATOM 0 H LYS A 39 7.929 3.661 -9.313 1.00 0.00 H new ATOM 0 HA LYS A 39 9.254 3.785 -11.821 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.003 2.922 -9.001 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.146 2.762 -10.320 1.00 0.00 H new ATOM 0 HG2 LYS A 39 11.507 4.939 -9.240 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.858 5.217 -10.844 1.00 0.00 H new ATOM 0 HD2 LYS A 39 8.649 5.693 -9.992 1.00 0.00 H new ATOM 0 HD3 LYS A 39 9.016 5.007 -8.422 1.00 0.00 H new ATOM 0 HE2 LYS A 39 10.192 6.893 -7.711 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.790 7.262 -9.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 9.129 8.874 -8.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 8.558 8.002 -9.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 7.978 7.644 -8.393 1.00 0.00 H new ATOM 641 N GLY A 40 8.106 0.918 -10.948 1.00 0.00 N ATOM 642 CA GLY A 40 7.962 -0.483 -11.331 1.00 0.00 C ATOM 643 C GLY A 40 7.029 -0.637 -12.531 1.00 0.00 C ATOM 644 O GLY A 40 6.915 -1.723 -13.099 1.00 0.00 O ATOM 0 H GLY A 40 7.409 1.247 -10.280 1.00 0.00 H new ATOM 0 HA2 GLY A 40 8.940 -0.899 -11.572 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.572 -1.054 -10.489 1.00 0.00 H new ATOM 648 N PHE A 41 6.363 0.454 -12.910 1.00 0.00 N ATOM 649 CA PHE A 41 5.443 0.422 -14.044 1.00 0.00 C ATOM 650 C PHE A 41 6.191 0.070 -15.327 1.00 0.00 C ATOM 651 O PHE A 41 7.103 0.787 -15.741 1.00 0.00 O ATOM 652 CB PHE A 41 4.758 1.784 -14.204 1.00 0.00 C ATOM 653 CG PHE A 41 3.765 1.723 -15.344 1.00 0.00 C ATOM 654 CD1 PHE A 41 2.443 1.328 -15.103 1.00 0.00 C ATOM 655 CD2 PHE A 41 4.166 2.064 -16.643 1.00 0.00 C ATOM 656 CE1 PHE A 41 1.525 1.272 -16.158 1.00 0.00 C ATOM 657 CE2 PHE A 41 3.248 2.007 -17.697 1.00 0.00 C ATOM 658 CZ PHE A 41 1.928 1.612 -17.455 1.00 0.00 C ATOM 0 H PHE A 41 6.443 1.362 -12.453 1.00 0.00 H new ATOM 0 HA PHE A 41 4.688 -0.341 -13.855 1.00 0.00 H new ATOM 0 HB2 PHE A 41 4.249 2.057 -13.280 1.00 0.00 H new ATOM 0 HB3 PHE A 41 5.503 2.556 -14.398 1.00 0.00 H new ATOM 0 HD1 PHE A 41 2.132 1.066 -14.102 1.00 0.00 H new ATOM 0 HD2 PHE A 41 5.184 2.371 -16.830 1.00 0.00 H new ATOM 0 HE1 PHE A 41 0.506 0.967 -15.972 1.00 0.00 H new ATOM 0 HE2 PHE A 41 3.558 2.268 -18.698 1.00 0.00 H new ATOM 0 HZ PHE A 41 1.219 1.569 -18.269 1.00 0.00 H new ATOM 668 N ARG A 42 5.798 -1.040 -15.948 1.00 0.00 N ATOM 669 CA ARG A 42 6.435 -1.488 -17.184 1.00 0.00 C ATOM 670 C ARG A 42 5.382 -1.904 -18.206 1.00 0.00 C ATOM 671 O ARG A 42 4.465 -2.664 -17.891 1.00 0.00 O ATOM 672 CB ARG A 42 7.363 -2.672 -16.891 1.00 0.00 C ATOM 673 CG ARG A 42 8.624 -2.174 -16.172 1.00 0.00 C ATOM 674 CD ARG A 42 9.189 -3.286 -15.282 1.00 0.00 C ATOM 675 NE ARG A 42 9.390 -4.506 -16.060 1.00 0.00 N ATOM 676 CZ ARG A 42 9.952 -5.587 -15.523 1.00 0.00 C ATOM 677 NH1 ARG A 42 10.340 -5.576 -14.277 1.00 0.00 N ATOM 678 NH2 ARG A 42 10.114 -6.662 -16.245 1.00 0.00 N ATOM 0 H ARG A 42 5.045 -1.643 -15.617 1.00 0.00 H new ATOM 0 HA ARG A 42 7.017 -0.663 -17.594 1.00 0.00 H new ATOM 0 HB2 ARG A 42 6.847 -3.407 -16.274 1.00 0.00 H new ATOM 0 HB3 ARG A 42 7.636 -3.172 -17.821 1.00 0.00 H new ATOM 0 HG2 ARG A 42 9.372 -1.865 -16.902 1.00 0.00 H new ATOM 0 HG3 ARG A 42 8.387 -1.298 -15.568 1.00 0.00 H new ATOM 0 HD2 ARG A 42 10.135 -2.966 -14.845 1.00 0.00 H new ATOM 0 HD3 ARG A 42 8.506 -3.482 -14.456 1.00 0.00 H new ATOM 0 HE ARG A 42 9.093 -4.530 -17.036 1.00 0.00 H new ATOM 0 HH11 ARG A 42 10.213 -4.737 -13.711 1.00 0.00 H new ATOM 0 HH12 ARG A 42 10.770 -6.406 -13.869 1.00 0.00 H new ATOM 0 HH21 ARG A 42 9.810 -6.673 -17.219 1.00 0.00 H new ATOM 0 HH22 ARG A 42 10.544 -7.491 -15.836 1.00 0.00 H new TER 692 ARG A 42