USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 294 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 8 GLN : amide:sc= -0.351 K(o=-0.35,f=-3.6!) USER MOD Single : A 22 THR OG1 : rot -10:sc= -0.0661 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 171:sc= -3.04 (180deg=-3.36!) USER MOD Single : A 30 SER OG : rot -33:sc= 0.109 USER MOD Single : A 35 SER OG : rot 66:sc= 1 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 64 N ILE A 6 1.733 6.279 10.217 1.00 0.00 N ATOM 65 CA ILE A 6 1.198 6.326 8.873 1.00 0.00 C ATOM 66 C ILE A 6 -0.008 7.254 8.788 1.00 0.00 C ATOM 67 O ILE A 6 -0.091 8.123 7.925 1.00 0.00 O ATOM 68 CB ILE A 6 0.744 4.934 8.502 1.00 0.00 C ATOM 69 CG1 ILE A 6 1.852 3.932 8.813 1.00 0.00 C ATOM 70 CG2 ILE A 6 0.410 4.911 7.029 1.00 0.00 C ATOM 71 CD1 ILE A 6 3.173 4.369 8.158 1.00 0.00 C ATOM 0 HA ILE A 6 1.972 6.696 8.201 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.140 4.660 9.079 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.984 3.850 9.892 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.569 2.944 8.450 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.080 3.911 6.746 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -0.386 5.627 6.825 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.295 5.178 6.451 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.952 3.643 8.390 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.042 4.427 7.078 1.00 0.00 H new ATOM 0 HD13 ILE A 6 3.463 5.347 8.541 1.00 0.00 H new ATOM 83 N TRP A 7 -0.939 7.059 9.704 1.00 0.00 N ATOM 84 CA TRP A 7 -2.131 7.866 9.747 1.00 0.00 C ATOM 85 C TRP A 7 -1.739 9.319 10.011 1.00 0.00 C ATOM 86 O TRP A 7 -2.309 10.246 9.438 1.00 0.00 O ATOM 87 CB TRP A 7 -3.065 7.309 10.837 1.00 0.00 C ATOM 88 CG TRP A 7 -3.981 8.384 11.287 1.00 0.00 C ATOM 89 CD1 TRP A 7 -3.806 9.080 12.418 1.00 0.00 C ATOM 90 CD2 TRP A 7 -5.162 8.924 10.637 1.00 0.00 C ATOM 91 NE1 TRP A 7 -4.812 10.023 12.521 1.00 0.00 N ATOM 92 CE2 TRP A 7 -5.678 9.963 11.444 1.00 0.00 C ATOM 93 CE3 TRP A 7 -5.831 8.614 9.441 1.00 0.00 C ATOM 94 CZ2 TRP A 7 -6.820 10.675 11.074 1.00 0.00 C ATOM 95 CZ3 TRP A 7 -6.977 9.327 9.065 1.00 0.00 C ATOM 96 CH2 TRP A 7 -7.470 10.354 9.878 1.00 0.00 C ATOM 0 H TRP A 7 -0.886 6.343 10.429 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.664 7.834 8.797 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -3.637 6.466 10.448 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.481 6.936 11.678 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -3.010 8.929 13.132 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -4.904 10.681 13.295 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.460 7.822 8.808 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -7.198 11.466 11.705 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -7.483 9.083 8.143 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -8.354 10.899 9.581 1.00 0.00 H new ATOM 107 N GLN A 8 -0.750 9.503 10.866 1.00 0.00 N ATOM 108 CA GLN A 8 -0.272 10.832 11.175 1.00 0.00 C ATOM 109 C GLN A 8 0.337 11.439 9.927 1.00 0.00 C ATOM 110 O GLN A 8 0.146 12.610 9.633 1.00 0.00 O ATOM 111 CB GLN A 8 0.767 10.742 12.289 1.00 0.00 C ATOM 112 CG GLN A 8 0.119 10.158 13.551 1.00 0.00 C ATOM 113 CD GLN A 8 -0.615 11.250 14.315 1.00 0.00 C ATOM 114 OE1 GLN A 8 -1.002 12.263 13.736 1.00 0.00 O ATOM 115 NE2 GLN A 8 -0.805 11.108 15.594 1.00 0.00 N ATOM 0 H GLN A 8 -0.266 8.751 11.356 1.00 0.00 H new ATOM 0 HA GLN A 8 -1.094 11.464 11.511 1.00 0.00 H new ATOM 0 HB2 GLN A 8 1.601 10.115 11.973 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.174 11.731 12.501 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -0.576 9.364 13.278 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.882 9.709 14.187 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.481 10.264 16.067 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -1.278 11.840 16.124 1.00 0.00 H new ATOM 124 N LEU A 9 1.040 10.610 9.182 1.00 0.00 N ATOM 125 CA LEU A 9 1.660 11.038 7.942 1.00 0.00 C ATOM 126 C LEU A 9 0.611 11.505 6.962 1.00 0.00 C ATOM 127 O LEU A 9 0.830 12.428 6.188 1.00 0.00 O ATOM 128 CB LEU A 9 2.473 9.917 7.297 1.00 0.00 C ATOM 129 CG LEU A 9 3.833 9.791 7.971 1.00 0.00 C ATOM 130 CD1 LEU A 9 4.537 8.582 7.377 1.00 0.00 C ATOM 131 CD2 LEU A 9 4.676 11.070 7.748 1.00 0.00 C ATOM 0 H LEU A 9 1.197 9.630 9.415 1.00 0.00 H new ATOM 0 HA LEU A 9 2.333 11.859 8.189 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.932 8.974 7.377 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.604 10.120 6.234 1.00 0.00 H new ATOM 0 HG LEU A 9 3.707 9.666 9.046 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.516 8.466 7.842 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.941 7.688 7.559 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.659 8.723 6.303 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.643 10.958 8.238 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.826 11.225 6.680 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.153 11.929 8.169 1.00 0.00 H new ATOM 143 N LEU A 10 -0.500 10.815 6.959 1.00 0.00 N ATOM 144 CA LEU A 10 -1.550 11.125 6.016 1.00 0.00 C ATOM 145 C LEU A 10 -2.062 12.544 6.250 1.00 0.00 C ATOM 146 O LEU A 10 -2.238 13.305 5.300 1.00 0.00 O ATOM 147 CB LEU A 10 -2.704 10.107 6.200 1.00 0.00 C ATOM 148 CG LEU A 10 -2.511 8.879 5.293 1.00 0.00 C ATOM 149 CD1 LEU A 10 -3.253 7.661 5.890 1.00 0.00 C ATOM 150 CD2 LEU A 10 -3.079 9.192 3.903 1.00 0.00 C ATOM 0 H LEU A 10 -0.703 10.041 7.592 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.162 11.061 5.000 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.750 9.790 7.242 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.656 10.586 5.970 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.449 8.646 5.218 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.112 6.796 5.242 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.854 7.442 6.881 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.317 7.886 5.968 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.947 8.327 3.253 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.141 9.423 3.988 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.554 10.048 3.480 1.00 0.00 H new ATOM 162 N ILE A 11 -2.256 12.917 7.494 1.00 0.00 N ATOM 163 CA ILE A 11 -2.698 14.268 7.784 1.00 0.00 C ATOM 164 C ILE A 11 -1.610 15.252 7.401 1.00 0.00 C ATOM 165 O ILE A 11 -1.874 16.278 6.787 1.00 0.00 O ATOM 166 CB ILE A 11 -2.984 14.397 9.277 1.00 0.00 C ATOM 167 CG1 ILE A 11 -4.210 13.524 9.649 1.00 0.00 C ATOM 168 CG2 ILE A 11 -3.256 15.868 9.631 1.00 0.00 C ATOM 169 CD1 ILE A 11 -3.928 12.787 10.953 1.00 0.00 C ATOM 0 H ILE A 11 -2.119 12.320 8.309 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.602 14.482 7.214 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.117 14.053 9.842 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.097 14.149 9.756 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.417 12.810 8.852 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.460 15.954 10.698 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.383 16.470 9.378 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.118 16.224 9.067 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.789 12.172 11.217 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.052 12.151 10.829 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.742 13.510 11.747 1.00 0.00 H new ATOM 181 N ILE A 12 -0.385 14.930 7.782 1.00 0.00 N ATOM 182 CA ILE A 12 0.726 15.798 7.487 1.00 0.00 C ATOM 183 C ILE A 12 0.969 15.876 5.979 1.00 0.00 C ATOM 184 O ILE A 12 1.123 16.962 5.428 1.00 0.00 O ATOM 185 CB ILE A 12 1.982 15.305 8.236 1.00 0.00 C ATOM 186 CG1 ILE A 12 1.996 15.809 9.701 1.00 0.00 C ATOM 187 CG2 ILE A 12 3.249 15.801 7.527 1.00 0.00 C ATOM 188 CD1 ILE A 12 0.609 15.719 10.354 1.00 0.00 C ATOM 0 H ILE A 12 -0.143 14.080 8.291 1.00 0.00 H new ATOM 0 HA ILE A 12 0.493 16.806 7.829 1.00 0.00 H new ATOM 0 HB ILE A 12 1.958 14.215 8.238 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.708 15.221 10.280 1.00 0.00 H new ATOM 0 HG13 ILE A 12 2.342 16.842 9.726 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.129 15.447 8.064 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.269 15.418 6.507 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.251 16.891 7.506 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.666 16.083 11.380 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.098 16.329 9.792 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.274 14.682 10.355 1.00 0.00 H new ATOM 200 N ALA A 13 0.993 14.721 5.328 1.00 0.00 N ATOM 201 CA ALA A 13 1.217 14.660 3.884 1.00 0.00 C ATOM 202 C ALA A 13 0.077 15.328 3.140 1.00 0.00 C ATOM 203 O ALA A 13 0.289 15.987 2.127 1.00 0.00 O ATOM 204 CB ALA A 13 1.364 13.200 3.440 1.00 0.00 C ATOM 0 H ALA A 13 0.861 13.813 5.773 1.00 0.00 H new ATOM 0 HA ALA A 13 2.137 15.195 3.648 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.531 13.162 2.363 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.211 12.747 3.954 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.455 12.652 3.686 1.00 0.00 H new ATOM 210 N VAL A 14 -1.134 15.164 3.633 1.00 0.00 N ATOM 211 CA VAL A 14 -2.267 15.773 2.973 1.00 0.00 C ATOM 212 C VAL A 14 -2.202 17.290 3.082 1.00 0.00 C ATOM 213 O VAL A 14 -2.427 17.970 2.108 1.00 0.00 O ATOM 214 CB VAL A 14 -3.572 15.244 3.581 1.00 0.00 C ATOM 215 CG1 VAL A 14 -4.757 16.095 3.104 1.00 0.00 C ATOM 216 CG2 VAL A 14 -3.788 13.775 3.157 1.00 0.00 C ATOM 0 H VAL A 14 -1.355 14.626 4.471 1.00 0.00 H new ATOM 0 HA VAL A 14 -2.239 15.510 1.916 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.504 15.302 4.667 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -5.679 15.712 3.541 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.611 17.129 3.415 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.824 16.049 2.017 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -4.716 13.404 3.591 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.846 13.715 2.070 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.954 13.168 3.510 1.00 0.00 H new ATOM 226 N ILE A 15 -1.884 17.805 4.256 1.00 0.00 N ATOM 227 CA ILE A 15 -1.806 19.250 4.463 1.00 0.00 C ATOM 228 C ILE A 15 -0.683 19.843 3.655 1.00 0.00 C ATOM 229 O ILE A 15 -0.816 20.912 3.065 1.00 0.00 O ATOM 230 CB ILE A 15 -1.606 19.547 5.944 1.00 0.00 C ATOM 231 CG1 ILE A 15 -2.864 19.119 6.677 1.00 0.00 C ATOM 232 CG2 ILE A 15 -1.377 21.050 6.172 1.00 0.00 C ATOM 233 CD1 ILE A 15 -2.613 19.131 8.185 1.00 0.00 C ATOM 0 H ILE A 15 -1.674 17.248 5.085 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.740 19.703 4.130 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.733 19.008 6.311 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.686 19.791 6.430 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.161 18.121 6.356 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.237 21.239 7.236 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.489 21.370 5.626 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.243 21.608 5.815 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.519 18.823 8.707 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -1.804 18.441 8.425 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -2.337 20.137 8.500 1.00 0.00 H new ATOM 245 N VAL A 16 0.431 19.162 3.671 1.00 0.00 N ATOM 246 CA VAL A 16 1.599 19.633 2.976 1.00 0.00 C ATOM 247 C VAL A 16 1.327 19.671 1.509 1.00 0.00 C ATOM 248 O VAL A 16 1.801 20.554 0.807 1.00 0.00 O ATOM 249 CB VAL A 16 2.835 18.772 3.347 1.00 0.00 C ATOM 250 CG1 VAL A 16 3.097 17.744 2.264 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.096 19.639 3.542 1.00 0.00 C ATOM 0 H VAL A 16 0.555 18.275 4.160 1.00 0.00 H new ATOM 0 HA VAL A 16 1.834 20.651 3.286 1.00 0.00 H new ATOM 0 HB VAL A 16 2.614 18.272 4.290 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.967 17.145 2.534 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.227 17.095 2.160 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.286 18.252 1.318 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.940 19.000 3.801 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.316 20.174 2.618 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.924 20.356 4.345 1.00 0.00 H new ATOM 261 N VAL A 17 0.613 18.707 1.019 1.00 0.00 N ATOM 262 CA VAL A 17 0.368 18.690 -0.380 1.00 0.00 C ATOM 263 C VAL A 17 -0.489 19.881 -0.813 1.00 0.00 C ATOM 264 O VAL A 17 -0.224 20.493 -1.848 1.00 0.00 O ATOM 265 CB VAL A 17 -0.298 17.360 -0.765 1.00 0.00 C ATOM 266 CG1 VAL A 17 -0.678 17.385 -2.224 1.00 0.00 C ATOM 267 CG2 VAL A 17 0.663 16.181 -0.538 1.00 0.00 C ATOM 0 H VAL A 17 0.201 17.942 1.554 1.00 0.00 H new ATOM 0 HA VAL A 17 1.320 18.777 -0.903 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.182 17.233 -0.141 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.150 16.440 -2.493 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.375 18.203 -2.404 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.216 17.530 -2.830 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.169 15.250 -0.817 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.555 16.316 -1.149 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.946 16.140 0.514 1.00 0.00 H new ATOM 277 N LEU A 18 -1.519 20.202 -0.055 1.00 0.00 N ATOM 278 CA LEU A 18 -2.385 21.309 -0.445 1.00 0.00 C ATOM 279 C LEU A 18 -1.633 22.642 -0.483 1.00 0.00 C ATOM 280 O LEU A 18 -1.777 23.426 -1.420 1.00 0.00 O ATOM 281 CB LEU A 18 -3.529 21.427 0.550 1.00 0.00 C ATOM 282 CG LEU A 18 -4.190 20.071 0.781 1.00 0.00 C ATOM 283 CD1 LEU A 18 -5.459 20.246 1.594 1.00 0.00 C ATOM 284 CD2 LEU A 18 -4.510 19.396 -0.555 1.00 0.00 C ATOM 0 H LEU A 18 -1.777 19.730 0.812 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.757 21.097 -1.448 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.155 21.820 1.496 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.267 22.138 0.179 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.498 19.435 1.333 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.925 19.274 1.755 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.215 20.695 2.557 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.150 20.895 1.055 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.981 18.430 -0.371 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.189 20.027 -1.128 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.588 19.249 -1.118 1.00 0.00 H new ATOM 296 N LEU A 19 -0.849 22.894 0.549 1.00 0.00 N ATOM 297 CA LEU A 19 -0.082 24.130 0.658 1.00 0.00 C ATOM 298 C LEU A 19 1.044 24.219 -0.363 1.00 0.00 C ATOM 299 O LEU A 19 1.334 25.298 -0.879 1.00 0.00 O ATOM 300 CB LEU A 19 0.457 24.299 2.065 1.00 0.00 C ATOM 301 CG LEU A 19 1.340 23.119 2.466 1.00 0.00 C ATOM 302 CD1 LEU A 19 2.793 23.280 1.926 1.00 0.00 C ATOM 303 CD2 LEU A 19 1.356 23.003 4.007 1.00 0.00 C ATOM 0 H LEU A 19 -0.723 22.254 1.333 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.769 24.947 0.438 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.031 25.224 2.128 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.373 24.390 2.766 1.00 0.00 H new ATOM 0 HG LEU A 19 0.927 22.211 2.026 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.392 22.422 2.231 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.772 23.340 0.838 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.233 24.191 2.331 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.984 22.163 4.302 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.754 23.922 4.437 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.341 22.842 4.370 1.00 0.00 H new ATOM 315 N PHE A 20 1.707 23.102 -0.635 1.00 0.00 N ATOM 316 CA PHE A 20 2.818 23.134 -1.573 1.00 0.00 C ATOM 317 C PHE A 20 2.278 23.424 -2.961 1.00 0.00 C ATOM 318 O PHE A 20 2.890 24.157 -3.740 1.00 0.00 O ATOM 319 CB PHE A 20 3.585 21.788 -1.556 1.00 0.00 C ATOM 320 CG PHE A 20 4.823 21.887 -0.685 1.00 0.00 C ATOM 321 CD1 PHE A 20 5.812 22.823 -0.998 1.00 0.00 C ATOM 322 CD2 PHE A 20 4.991 21.041 0.415 1.00 0.00 C ATOM 323 CE1 PHE A 20 6.963 22.919 -0.219 1.00 0.00 C ATOM 324 CE2 PHE A 20 6.152 21.138 1.198 1.00 0.00 C ATOM 325 CZ PHE A 20 7.138 22.079 0.879 1.00 0.00 C ATOM 0 H PHE A 20 1.502 22.188 -0.232 1.00 0.00 H new ATOM 0 HA PHE A 20 3.518 23.918 -1.283 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.934 20.998 -1.183 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.870 21.513 -2.572 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.683 23.476 -1.849 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.230 20.315 0.662 1.00 0.00 H new ATOM 0 HE1 PHE A 20 7.722 23.646 -0.467 1.00 0.00 H new ATOM 0 HE2 PHE A 20 6.285 20.485 2.048 1.00 0.00 H new ATOM 0 HZ PHE A 20 8.031 22.154 1.482 1.00 0.00 H new ATOM 335 N GLY A 21 1.119 22.876 -3.247 1.00 0.00 N ATOM 336 CA GLY A 21 0.471 23.106 -4.540 1.00 0.00 C ATOM 337 C GLY A 21 0.674 21.921 -5.438 1.00 0.00 C ATOM 338 O GLY A 21 0.316 21.943 -6.613 1.00 0.00 O ATOM 0 H GLY A 21 0.599 22.269 -2.613 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -0.595 23.283 -4.395 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.882 24.001 -5.007 1.00 0.00 H new ATOM 342 N THR A 22 1.235 20.883 -4.861 1.00 0.00 N ATOM 343 CA THR A 22 1.463 19.656 -5.606 1.00 0.00 C ATOM 344 C THR A 22 2.292 19.890 -6.850 1.00 0.00 C ATOM 345 O THR A 22 2.274 19.082 -7.778 1.00 0.00 O ATOM 346 CB THR A 22 0.120 19.060 -5.991 1.00 0.00 C ATOM 347 OG1 THR A 22 -0.458 19.812 -7.044 1.00 0.00 O ATOM 348 CG2 THR A 22 -0.807 19.093 -4.771 1.00 0.00 C ATOM 0 H THR A 22 1.541 20.858 -3.888 1.00 0.00 H new ATOM 0 HA THR A 22 2.021 18.970 -4.969 1.00 0.00 H new ATOM 0 HB THR A 22 0.260 18.032 -6.325 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.057 20.635 -7.179 1.00 0.00 H new ATOM 0 HG21 THR A 22 -1.774 18.667 -5.037 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.365 18.511 -3.962 1.00 0.00 H new ATOM 0 HG23 THR A 22 -0.942 20.124 -4.445 1.00 0.00 H new ATOM 356 N LYS A 23 3.010 21.006 -6.878 1.00 0.00 N ATOM 357 CA LYS A 23 3.826 21.334 -8.038 1.00 0.00 C ATOM 358 C LYS A 23 5.253 20.806 -7.872 1.00 0.00 C ATOM 359 O LYS A 23 5.956 20.567 -8.855 1.00 0.00 O ATOM 360 CB LYS A 23 3.839 22.868 -8.253 1.00 0.00 C ATOM 361 CG LYS A 23 2.512 23.461 -7.778 1.00 0.00 C ATOM 362 CD LYS A 23 2.451 24.958 -8.105 1.00 0.00 C ATOM 363 CE LYS A 23 3.491 25.725 -7.278 1.00 0.00 C ATOM 364 NZ LYS A 23 3.181 27.180 -7.313 1.00 0.00 N ATOM 0 H LYS A 23 3.044 21.690 -6.122 1.00 0.00 H new ATOM 0 HA LYS A 23 3.391 20.854 -8.915 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.667 23.316 -7.704 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.995 23.097 -9.307 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.682 22.943 -8.258 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.403 23.312 -6.704 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.635 25.113 -9.168 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.453 25.343 -7.895 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.488 25.367 -6.249 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.490 25.546 -7.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.887 27.699 -6.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.205 27.517 -8.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.234 27.343 -6.915 1.00 0.00 H new ATOM 378 N LYS A 24 5.669 20.638 -6.622 1.00 0.00 N ATOM 379 CA LYS A 24 7.005 20.153 -6.311 1.00 0.00 C ATOM 380 C LYS A 24 7.047 18.641 -6.333 1.00 0.00 C ATOM 381 O LYS A 24 7.790 18.048 -7.086 1.00 0.00 O ATOM 382 CB LYS A 24 7.380 20.664 -4.911 1.00 0.00 C ATOM 383 CG LYS A 24 8.158 21.964 -5.014 1.00 0.00 C ATOM 384 CD LYS A 24 7.360 23.030 -5.779 1.00 0.00 C ATOM 385 CE LYS A 24 6.059 23.333 -5.035 1.00 0.00 C ATOM 386 NZ LYS A 24 5.580 24.693 -5.398 1.00 0.00 N ATOM 0 H LYS A 24 5.094 20.833 -5.803 1.00 0.00 H new ATOM 0 HA LYS A 24 7.711 20.518 -7.057 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.478 20.818 -4.319 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.978 19.915 -4.391 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.394 22.330 -4.015 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.107 21.784 -5.519 1.00 0.00 H new ATOM 0 HD2 LYS A 24 7.953 23.939 -5.880 1.00 0.00 H new ATOM 0 HD3 LYS A 24 7.140 22.679 -6.787 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.302 22.591 -5.289 1.00 0.00 H new ATOM 0 HE3 LYS A 24 6.221 23.269 -3.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.624 24.838 -5.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 6.225 25.406 -5.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.555 24.787 -6.433 1.00 0.00 H new ATOM 400 N LEU A 25 6.248 18.034 -5.488 1.00 0.00 N ATOM 401 CA LEU A 25 6.194 16.589 -5.389 1.00 0.00 C ATOM 402 C LEU A 25 6.208 15.978 -6.750 1.00 0.00 C ATOM 403 O LEU A 25 6.801 14.939 -6.997 1.00 0.00 O ATOM 404 CB LEU A 25 4.904 16.157 -4.728 1.00 0.00 C ATOM 405 CG LEU A 25 4.702 16.956 -3.414 1.00 0.00 C ATOM 406 CD1 LEU A 25 4.106 18.363 -3.652 1.00 0.00 C ATOM 407 CD2 LEU A 25 3.801 16.183 -2.463 1.00 0.00 C ATOM 0 H LEU A 25 5.618 18.522 -4.851 1.00 0.00 H new ATOM 0 HA LEU A 25 7.057 16.266 -4.807 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.064 16.326 -5.401 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.932 15.088 -4.515 1.00 0.00 H new ATOM 0 HG LEU A 25 5.691 17.088 -2.975 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.987 18.874 -2.697 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.776 18.939 -4.291 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.134 18.269 -4.136 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.667 16.754 -1.544 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.831 16.019 -2.933 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.258 15.222 -2.229 1.00 0.00 H new ATOM 463 N SER A 30 9.570 13.128 -8.856 1.00 0.00 N ATOM 464 CA SER A 30 9.906 12.393 -10.072 1.00 0.00 C ATOM 465 C SER A 30 11.340 11.887 -10.043 1.00 0.00 C ATOM 466 O SER A 30 11.619 10.763 -10.464 1.00 0.00 O ATOM 467 CB SER A 30 9.712 13.288 -11.299 1.00 0.00 C ATOM 468 OG SER A 30 10.543 14.437 -11.175 1.00 0.00 O ATOM 0 HA SER A 30 9.239 11.533 -10.130 1.00 0.00 H new ATOM 0 HB2 SER A 30 9.962 12.740 -12.207 1.00 0.00 H new ATOM 0 HB3 SER A 30 8.667 13.587 -11.385 1.00 0.00 H new ATOM 0 HG SER A 30 10.627 14.679 -10.229 1.00 0.00 H new ATOM 474 N ASP A 31 12.249 12.707 -9.541 1.00 0.00 N ATOM 475 CA ASP A 31 13.640 12.312 -9.457 1.00 0.00 C ATOM 476 C ASP A 31 13.820 11.354 -8.300 1.00 0.00 C ATOM 477 O ASP A 31 14.523 10.352 -8.406 1.00 0.00 O ATOM 478 CB ASP A 31 14.518 13.546 -9.267 1.00 0.00 C ATOM 479 CG ASP A 31 14.533 14.364 -10.554 1.00 0.00 C ATOM 480 OD1 ASP A 31 14.101 13.840 -11.568 1.00 0.00 O ATOM 481 OD2 ASP A 31 14.974 15.501 -10.509 1.00 0.00 O ATOM 0 H ASP A 31 12.048 13.643 -9.189 1.00 0.00 H new ATOM 0 HA ASP A 31 13.936 11.814 -10.381 1.00 0.00 H new ATOM 0 HB2 ASP A 31 14.139 14.151 -8.443 1.00 0.00 H new ATOM 0 HB3 ASP A 31 15.532 13.246 -9.002 1.00 0.00 H new ATOM 486 N LEU A 32 13.171 11.683 -7.195 1.00 0.00 N ATOM 487 CA LEU A 32 13.247 10.861 -6.001 1.00 0.00 C ATOM 488 C LEU A 32 12.583 9.514 -6.208 1.00 0.00 C ATOM 489 O LEU A 32 13.109 8.482 -5.809 1.00 0.00 O ATOM 490 CB LEU A 32 12.579 11.596 -4.833 1.00 0.00 C ATOM 491 CG LEU A 32 13.586 12.500 -4.137 1.00 0.00 C ATOM 492 CD1 LEU A 32 14.313 13.387 -5.158 1.00 0.00 C ATOM 493 CD2 LEU A 32 12.859 13.370 -3.109 1.00 0.00 C ATOM 0 H LEU A 32 12.586 12.513 -7.101 1.00 0.00 H new ATOM 0 HA LEU A 32 14.299 10.683 -5.777 1.00 0.00 H new ATOM 0 HB2 LEU A 32 11.740 12.188 -5.198 1.00 0.00 H new ATOM 0 HB3 LEU A 32 12.175 10.874 -4.123 1.00 0.00 H new ATOM 0 HG LEU A 32 14.329 11.882 -3.633 1.00 0.00 H new ATOM 0 HD11 LEU A 32 15.029 14.026 -4.641 1.00 0.00 H new ATOM 0 HD12 LEU A 32 14.840 12.759 -5.876 1.00 0.00 H new ATOM 0 HD13 LEU A 32 13.587 14.007 -5.684 1.00 0.00 H new ATOM 0 HD21 LEU A 32 13.578 14.019 -2.608 1.00 0.00 H new ATOM 0 HD22 LEU A 32 12.109 13.980 -3.613 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.372 12.732 -2.372 1.00 0.00 H new ATOM 505 N GLY A 33 11.424 9.521 -6.818 1.00 0.00 N ATOM 506 CA GLY A 33 10.727 8.279 -7.031 1.00 0.00 C ATOM 507 C GLY A 33 11.543 7.379 -7.934 1.00 0.00 C ATOM 508 O GLY A 33 11.700 6.191 -7.666 1.00 0.00 O ATOM 0 H GLY A 33 10.952 10.354 -7.169 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.547 7.784 -6.076 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.752 8.471 -7.479 1.00 0.00 H new ATOM 512 N ALA A 34 12.080 7.964 -8.993 1.00 0.00 N ATOM 513 CA ALA A 34 12.904 7.218 -9.928 1.00 0.00 C ATOM 514 C ALA A 34 14.259 6.877 -9.321 1.00 0.00 C ATOM 515 O ALA A 34 14.784 5.787 -9.536 1.00 0.00 O ATOM 516 CB ALA A 34 13.103 8.008 -11.214 1.00 0.00 C ATOM 0 H ALA A 34 11.960 8.950 -9.225 1.00 0.00 H new ATOM 0 HA ALA A 34 12.383 6.288 -10.155 1.00 0.00 H new ATOM 0 HB1 ALA A 34 13.723 7.433 -11.902 1.00 0.00 H new ATOM 0 HB2 ALA A 34 12.135 8.203 -11.675 1.00 0.00 H new ATOM 0 HB3 ALA A 34 13.594 8.954 -10.987 1.00 0.00 H new ATOM 522 N SER A 35 14.837 7.821 -8.581 1.00 0.00 N ATOM 523 CA SER A 35 16.152 7.596 -7.986 1.00 0.00 C ATOM 524 C SER A 35 16.097 6.456 -6.990 1.00 0.00 C ATOM 525 O SER A 35 16.997 5.618 -6.941 1.00 0.00 O ATOM 526 CB SER A 35 16.642 8.872 -7.298 1.00 0.00 C ATOM 527 OG SER A 35 16.894 9.867 -8.283 1.00 0.00 O ATOM 0 H SER A 35 14.425 8.732 -8.382 1.00 0.00 H new ATOM 0 HA SER A 35 16.851 7.329 -8.779 1.00 0.00 H new ATOM 0 HB2 SER A 35 15.895 9.227 -6.588 1.00 0.00 H new ATOM 0 HB3 SER A 35 17.549 8.668 -6.730 1.00 0.00 H new ATOM 0 HG SER A 35 16.052 10.119 -8.716 1.00 0.00 H new ATOM 533 N ILE A 36 15.032 6.419 -6.219 1.00 0.00 N ATOM 534 CA ILE A 36 14.848 5.371 -5.241 1.00 0.00 C ATOM 535 C ILE A 36 14.584 4.060 -5.934 1.00 0.00 C ATOM 536 O ILE A 36 15.048 3.011 -5.497 1.00 0.00 O ATOM 537 CB ILE A 36 13.711 5.748 -4.271 1.00 0.00 C ATOM 538 CG1 ILE A 36 14.288 6.543 -3.093 1.00 0.00 C ATOM 539 CG2 ILE A 36 13.011 4.493 -3.729 1.00 0.00 C ATOM 540 CD1 ILE A 36 15.240 7.645 -3.573 1.00 0.00 C ATOM 0 H ILE A 36 14.278 7.106 -6.251 1.00 0.00 H new ATOM 0 HA ILE A 36 15.758 5.256 -4.653 1.00 0.00 H new ATOM 0 HB ILE A 36 12.983 6.349 -4.815 1.00 0.00 H new ATOM 0 HG12 ILE A 36 13.475 6.987 -2.519 1.00 0.00 H new ATOM 0 HG13 ILE A 36 14.820 5.868 -2.422 1.00 0.00 H new ATOM 0 HG21 ILE A 36 12.213 4.787 -3.047 1.00 0.00 H new ATOM 0 HG22 ILE A 36 12.589 3.925 -4.558 1.00 0.00 H new ATOM 0 HG23 ILE A 36 13.734 3.875 -3.197 1.00 0.00 H new ATOM 0 HD11 ILE A 36 15.631 8.189 -2.713 1.00 0.00 H new ATOM 0 HD12 ILE A 36 16.066 7.197 -4.125 1.00 0.00 H new ATOM 0 HD13 ILE A 36 14.701 8.334 -4.223 1.00 0.00 H new ATOM 552 N LYS A 37 13.818 4.116 -6.997 1.00 0.00 N ATOM 553 CA LYS A 37 13.492 2.907 -7.692 1.00 0.00 C ATOM 554 C LYS A 37 14.783 2.255 -8.163 1.00 0.00 C ATOM 555 O LYS A 37 14.983 1.055 -7.994 1.00 0.00 O ATOM 556 CB LYS A 37 12.576 3.226 -8.901 1.00 0.00 C ATOM 557 CG LYS A 37 11.422 2.244 -8.952 1.00 0.00 C ATOM 558 CD LYS A 37 10.452 2.637 -10.068 1.00 0.00 C ATOM 559 CE LYS A 37 9.280 1.654 -10.092 1.00 0.00 C ATOM 560 NZ LYS A 37 8.342 2.030 -11.185 1.00 0.00 N ATOM 0 H LYS A 37 13.419 4.969 -7.389 1.00 0.00 H new ATOM 0 HA LYS A 37 12.959 2.225 -7.029 1.00 0.00 H new ATOM 0 HB2 LYS A 37 12.195 4.244 -8.820 1.00 0.00 H new ATOM 0 HB3 LYS A 37 13.150 3.173 -9.826 1.00 0.00 H new ATOM 0 HG2 LYS A 37 11.799 1.236 -9.124 1.00 0.00 H new ATOM 0 HG3 LYS A 37 10.902 2.231 -7.994 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.087 3.651 -9.907 1.00 0.00 H new ATOM 0 HD3 LYS A 37 10.965 2.632 -11.030 1.00 0.00 H new ATOM 0 HE2 LYS A 37 9.646 0.639 -10.245 1.00 0.00 H new ATOM 0 HE3 LYS A 37 8.762 1.665 -9.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 7.544 1.363 -11.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 7.984 2.993 -11.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 8.841 1.998 -12.097 1.00 0.00 H new ATOM 574 N GLY A 38 15.666 3.059 -8.719 1.00 0.00 N ATOM 575 CA GLY A 38 16.942 2.553 -9.177 1.00 0.00 C ATOM 576 C GLY A 38 17.771 2.054 -7.995 1.00 0.00 C ATOM 577 O GLY A 38 18.501 1.068 -8.107 1.00 0.00 O ATOM 0 H GLY A 38 15.525 4.059 -8.864 1.00 0.00 H new ATOM 0 HA2 GLY A 38 16.785 1.742 -9.888 1.00 0.00 H new ATOM 0 HA3 GLY A 38 17.484 3.338 -9.704 1.00 0.00 H new ATOM 581 N PHE A 39 17.663 2.753 -6.862 1.00 0.00 N ATOM 582 CA PHE A 39 18.421 2.382 -5.671 1.00 0.00 C ATOM 583 C PHE A 39 17.894 1.107 -5.048 1.00 0.00 C ATOM 584 O PHE A 39 18.646 0.157 -4.838 1.00 0.00 O ATOM 585 CB PHE A 39 18.368 3.506 -4.640 1.00 0.00 C ATOM 586 CG PHE A 39 19.041 3.074 -3.355 1.00 0.00 C ATOM 587 CD1 PHE A 39 20.436 3.073 -3.256 1.00 0.00 C ATOM 588 CD2 PHE A 39 18.260 2.679 -2.262 1.00 0.00 C ATOM 589 CE1 PHE A 39 21.052 2.676 -2.063 1.00 0.00 C ATOM 590 CE2 PHE A 39 18.874 2.283 -1.070 1.00 0.00 C ATOM 591 CZ PHE A 39 20.269 2.282 -0.968 1.00 0.00 C ATOM 0 H PHE A 39 17.064 3.570 -6.747 1.00 0.00 H new ATOM 0 HA PHE A 39 19.452 2.212 -5.981 1.00 0.00 H new ATOM 0 HB2 PHE A 39 18.860 4.394 -5.035 1.00 0.00 H new ATOM 0 HB3 PHE A 39 17.331 3.778 -4.442 1.00 0.00 H new ATOM 0 HD1 PHE A 39 21.038 3.378 -4.099 1.00 0.00 H new ATOM 0 HD2 PHE A 39 17.183 2.680 -2.340 1.00 0.00 H new ATOM 0 HE1 PHE A 39 22.129 2.673 -1.986 1.00 0.00 H new ATOM 0 HE2 PHE A 39 18.271 1.978 -0.228 1.00 0.00 H new ATOM 0 HZ PHE A 39 20.743 1.978 -0.046 1.00 0.00 H new ATOM 601 N LYS A 40 16.608 1.077 -4.753 1.00 0.00 N ATOM 602 CA LYS A 40 16.037 -0.115 -4.156 1.00 0.00 C ATOM 603 C LYS A 40 16.119 -1.277 -5.135 1.00 0.00 C ATOM 604 O LYS A 40 16.405 -2.409 -4.750 1.00 0.00 O ATOM 605 CB LYS A 40 14.593 0.148 -3.731 1.00 0.00 C ATOM 606 CG LYS A 40 13.728 0.192 -4.970 1.00 0.00 C ATOM 607 CD LYS A 40 12.344 0.747 -4.632 1.00 0.00 C ATOM 608 CE LYS A 40 11.621 -0.209 -3.680 1.00 0.00 C ATOM 609 NZ LYS A 40 10.167 0.106 -3.675 1.00 0.00 N ATOM 0 H LYS A 40 15.953 1.843 -4.912 1.00 0.00 H new ATOM 0 HA LYS A 40 16.607 -0.379 -3.265 1.00 0.00 H new ATOM 0 HB2 LYS A 40 14.248 -0.635 -3.056 1.00 0.00 H new ATOM 0 HB3 LYS A 40 14.524 1.090 -3.187 1.00 0.00 H new ATOM 0 HG2 LYS A 40 14.201 0.814 -5.730 1.00 0.00 H new ATOM 0 HG3 LYS A 40 13.633 -0.809 -5.391 1.00 0.00 H new ATOM 0 HD2 LYS A 40 12.439 1.731 -4.172 1.00 0.00 H new ATOM 0 HD3 LYS A 40 11.761 0.877 -5.544 1.00 0.00 H new ATOM 0 HE2 LYS A 40 11.780 -1.241 -3.993 1.00 0.00 H new ATOM 0 HE3 LYS A 40 12.028 -0.115 -2.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 9.674 -0.542 -3.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 10.025 1.086 -3.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 9.784 -0.005 -4.636 1.00 0.00 H new ATOM 623 N LYS A 41 15.866 -0.983 -6.405 1.00 0.00 N ATOM 624 CA LYS A 41 15.917 -2.013 -7.425 1.00 0.00 C ATOM 625 C LYS A 41 17.321 -2.588 -7.540 1.00 0.00 C ATOM 626 O LYS A 41 17.496 -3.785 -7.758 1.00 0.00 O ATOM 627 CB LYS A 41 15.459 -1.472 -8.782 1.00 0.00 C ATOM 628 CG LYS A 41 15.433 -2.607 -9.810 1.00 0.00 C ATOM 629 CD LYS A 41 14.906 -2.073 -11.144 1.00 0.00 C ATOM 630 CE LYS A 41 14.863 -3.206 -12.170 1.00 0.00 C ATOM 631 NZ LYS A 41 14.325 -2.682 -13.457 1.00 0.00 N ATOM 0 H LYS A 41 15.627 -0.052 -6.746 1.00 0.00 H new ATOM 0 HA LYS A 41 15.235 -2.808 -7.125 1.00 0.00 H new ATOM 0 HB2 LYS A 41 14.468 -1.028 -8.691 1.00 0.00 H new ATOM 0 HB3 LYS A 41 16.132 -0.682 -9.115 1.00 0.00 H new ATOM 0 HG2 LYS A 41 16.434 -3.018 -9.940 1.00 0.00 H new ATOM 0 HG3 LYS A 41 14.799 -3.420 -9.455 1.00 0.00 H new ATOM 0 HD2 LYS A 41 13.909 -1.652 -11.010 1.00 0.00 H new ATOM 0 HD3 LYS A 41 15.547 -1.268 -11.503 1.00 0.00 H new ATOM 0 HE2 LYS A 41 15.862 -3.615 -12.320 1.00 0.00 H new ATOM 0 HE3 LYS A 41 14.237 -4.020 -11.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 14.294 -3.449 -14.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 13.365 -2.311 -13.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 14.940 -1.919 -13.806 1.00 0.00 H new ATOM 645 N ALA A 42 18.317 -1.728 -7.385 1.00 0.00 N ATOM 646 CA ALA A 42 19.700 -2.168 -7.469 1.00 0.00 C ATOM 647 C ALA A 42 20.035 -3.097 -6.305 1.00 0.00 C ATOM 648 O ALA A 42 20.796 -4.053 -6.463 1.00 0.00 O ATOM 649 CB ALA A 42 20.630 -0.954 -7.450 1.00 0.00 C ATOM 0 H ALA A 42 18.195 -0.732 -7.202 1.00 0.00 H new ATOM 0 HA ALA A 42 19.839 -2.715 -8.402 1.00 0.00 H new ATOM 0 HB1 ALA A 42 21.666 -1.288 -7.513 1.00 0.00 H new ATOM 0 HB2 ALA A 42 20.404 -0.309 -8.299 1.00 0.00 H new ATOM 0 HB3 ALA A 42 20.484 -0.398 -6.524 1.00 0.00 H new