USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 367 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+ -125:sc= 0.0726 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -142:sc= -0.903 (180deg=-2.76!) USER MOD Single : A 6 LYS NZ :NH3+ -166:sc=-0.00959 (180deg=-0.158) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.83 K(o=-0.83,f=-1.9!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0546) USER MOD Single : A 23 ASN : amide:sc= -0.0554 K(o=-0.055,f=-0.58) USER MOD Single : A 27 THR OG1 : rot -1:sc= -0.283 USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.874 USER MOD Single : A 29 HIS : no HE2:sc= -0.0718 X(o=-0.072,f=-0.3) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ -164:sc= -0.0123 (180deg=-0.201) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -32.821 7.706 5.227 1.00 0.00 N ATOM 2 CA GLY A 1 -31.488 8.336 5.438 1.00 0.00 C ATOM 3 C GLY A 1 -30.537 8.079 4.285 1.00 0.00 C ATOM 4 O GLY A 1 -30.942 7.575 3.236 1.00 0.00 O ATOM 0 H1 GLY A 1 -33.564 8.429 5.311 1.00 0.00 H new ATOM 0 H2 GLY A 1 -32.858 7.280 4.279 1.00 0.00 H new ATOM 0 H3 GLY A 1 -32.974 6.968 5.944 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -31.614 9.411 5.569 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -31.050 7.952 6.359 1.00 0.00 H new ATOM 10 N LYS A 2 -29.269 8.426 4.479 1.00 0.00 N ATOM 11 CA LYS A 2 -28.259 8.231 3.446 1.00 0.00 C ATOM 12 C LYS A 2 -27.433 6.977 3.721 1.00 0.00 C ATOM 13 O LYS A 2 -26.855 6.827 4.796 1.00 0.00 O ATOM 14 CB LYS A 2 -27.340 9.453 3.363 1.00 0.00 C ATOM 15 CG LYS A 2 -27.816 10.507 2.377 1.00 0.00 C ATOM 16 CD LYS A 2 -29.096 11.174 2.854 1.00 0.00 C ATOM 17 CE LYS A 2 -28.806 12.303 3.829 1.00 0.00 C ATOM 18 NZ LYS A 2 -28.476 11.791 5.189 1.00 0.00 N ATOM 0 H LYS A 2 -28.917 8.843 5.341 1.00 0.00 H new ATOM 0 HA LYS A 2 -28.771 8.105 2.492 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -27.258 9.904 4.352 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -26.340 9.126 3.078 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -27.039 11.260 2.244 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -27.985 10.047 1.403 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -29.645 11.564 1.997 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -29.737 10.434 3.333 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -27.975 12.901 3.455 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -29.672 12.962 3.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -28.893 12.418 5.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -28.861 10.831 5.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -27.443 11.766 5.310 1.00 0.00 H new ATOM 32 N ILE A 3 -27.387 6.078 2.742 1.00 0.00 N ATOM 33 CA ILE A 3 -26.642 4.841 2.870 1.00 0.00 C ATOM 34 C ILE A 3 -25.431 4.838 1.934 1.00 0.00 C ATOM 35 O ILE A 3 -25.551 4.510 0.756 1.00 0.00 O ATOM 36 CB ILE A 3 -27.547 3.632 2.556 1.00 0.00 C ATOM 37 CG1 ILE A 3 -28.596 3.454 3.656 1.00 0.00 C ATOM 38 CG2 ILE A 3 -26.723 2.370 2.391 1.00 0.00 C ATOM 39 CD1 ILE A 3 -29.904 2.883 3.157 1.00 0.00 C ATOM 0 H ILE A 3 -27.863 6.190 1.847 1.00 0.00 H new ATOM 0 HA ILE A 3 -26.290 4.764 3.899 1.00 0.00 H new ATOM 0 HB ILE A 3 -28.062 3.823 1.614 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -28.194 2.798 4.428 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -28.786 4.419 4.125 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -27.383 1.531 2.170 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -26.016 2.501 1.572 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -26.177 2.169 3.313 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -30.599 2.784 3.990 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -30.329 3.549 2.406 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -29.728 1.903 2.714 1.00 0.00 H new ATOM 51 N PRO A 4 -24.244 5.209 2.450 1.00 0.00 N ATOM 52 CA PRO A 4 -23.013 5.250 1.652 1.00 0.00 C ATOM 53 C PRO A 4 -22.620 3.879 1.110 1.00 0.00 C ATOM 54 O PRO A 4 -21.714 3.229 1.634 1.00 0.00 O ATOM 55 CB PRO A 4 -21.952 5.760 2.639 1.00 0.00 C ATOM 56 CG PRO A 4 -22.720 6.386 3.752 1.00 0.00 C ATOM 57 CD PRO A 4 -24.008 5.622 3.842 1.00 0.00 C ATOM 0 HA PRO A 4 -23.129 5.881 0.771 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -21.328 4.944 3.002 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -21.288 6.482 2.164 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -22.166 6.330 4.689 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -22.905 7.442 3.554 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -23.923 4.764 4.509 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -24.820 6.242 4.222 1.00 0.00 H new ATOM 65 N VAL A 5 -23.306 3.442 0.059 1.00 0.00 N ATOM 66 CA VAL A 5 -23.030 2.154 -0.551 1.00 0.00 C ATOM 67 C VAL A 5 -21.629 2.121 -1.148 1.00 0.00 C ATOM 68 O VAL A 5 -20.927 1.113 -1.059 1.00 0.00 O ATOM 69 CB VAL A 5 -24.054 1.825 -1.655 1.00 0.00 C ATOM 70 CG1 VAL A 5 -24.026 0.344 -1.968 1.00 0.00 C ATOM 71 CG2 VAL A 5 -25.453 2.266 -1.249 1.00 0.00 C ATOM 0 H VAL A 5 -24.059 3.966 -0.387 1.00 0.00 H new ATOM 0 HA VAL A 5 -23.105 1.406 0.238 1.00 0.00 H new ATOM 0 HB VAL A 5 -23.780 2.376 -2.555 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -24.753 0.123 -2.749 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -23.030 0.063 -2.310 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -24.275 -0.222 -1.070 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -26.157 2.023 -2.045 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -25.746 1.750 -0.335 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -25.459 3.342 -1.076 1.00 0.00 H new ATOM 81 N LYS A 6 -21.228 3.232 -1.754 1.00 0.00 N ATOM 82 CA LYS A 6 -19.908 3.336 -2.364 1.00 0.00 C ATOM 83 C LYS A 6 -18.814 3.160 -1.316 1.00 0.00 C ATOM 84 O LYS A 6 -17.749 2.615 -1.600 1.00 0.00 O ATOM 85 CB LYS A 6 -19.749 4.686 -3.065 1.00 0.00 C ATOM 86 CG LYS A 6 -20.204 4.676 -4.516 1.00 0.00 C ATOM 87 CD LYS A 6 -21.144 5.833 -4.817 1.00 0.00 C ATOM 88 CE LYS A 6 -22.514 5.610 -4.196 1.00 0.00 C ATOM 89 NZ LYS A 6 -23.267 4.526 -4.887 1.00 0.00 N ATOM 0 H LYS A 6 -21.798 4.074 -1.836 1.00 0.00 H new ATOM 0 HA LYS A 6 -19.812 2.541 -3.103 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -20.319 5.438 -2.520 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -18.702 4.987 -3.023 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -19.334 4.733 -5.171 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -20.705 3.733 -4.734 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -20.716 6.760 -4.435 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -21.246 5.950 -5.896 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -22.398 5.357 -3.142 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -23.088 6.536 -4.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -24.266 4.561 -4.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -23.197 4.656 -5.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -22.864 3.603 -4.627 1.00 0.00 H new ATOM 103 N ALA A 7 -19.091 3.622 -0.100 1.00 0.00 N ATOM 104 CA ALA A 7 -18.135 3.515 0.993 1.00 0.00 C ATOM 105 C ALA A 7 -17.835 2.053 1.308 1.00 0.00 C ATOM 106 O ALA A 7 -16.675 1.655 1.416 1.00 0.00 O ATOM 107 CB ALA A 7 -18.660 4.226 2.230 1.00 0.00 C ATOM 0 H ALA A 7 -19.970 4.074 0.151 1.00 0.00 H new ATOM 0 HA ALA A 7 -17.207 3.996 0.683 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -17.933 4.136 3.037 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -18.822 5.280 2.003 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -19.602 3.773 2.538 1.00 0.00 H new ATOM 113 N ILE A 8 -18.890 1.257 1.449 1.00 0.00 N ATOM 114 CA ILE A 8 -18.742 -0.163 1.747 1.00 0.00 C ATOM 115 C ILE A 8 -18.065 -0.891 0.595 1.00 0.00 C ATOM 116 O ILE A 8 -17.152 -1.692 0.799 1.00 0.00 O ATOM 117 CB ILE A 8 -20.105 -0.824 2.026 1.00 0.00 C ATOM 118 CG1 ILE A 8 -20.946 0.047 2.965 1.00 0.00 C ATOM 119 CG2 ILE A 8 -19.909 -2.212 2.618 1.00 0.00 C ATOM 120 CD1 ILE A 8 -22.344 0.303 2.450 1.00 0.00 C ATOM 0 H ILE A 8 -19.857 1.571 1.362 1.00 0.00 H new ATOM 0 HA ILE A 8 -18.122 -0.239 2.640 1.00 0.00 H new ATOM 0 HB ILE A 8 -20.640 -0.922 1.081 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -21.008 -0.437 3.940 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -20.441 1.001 3.114 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -20.881 -2.666 2.810 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -19.351 -2.832 1.916 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -19.354 -2.134 3.553 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -22.886 0.926 3.162 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -22.290 0.814 1.489 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -22.866 -0.646 2.327 1.00 0.00 H new ATOM 132 N LYS A 9 -18.522 -0.607 -0.618 1.00 0.00 N ATOM 133 CA LYS A 9 -17.963 -1.232 -1.811 1.00 0.00 C ATOM 134 C LYS A 9 -16.482 -0.905 -1.952 1.00 0.00 C ATOM 135 O LYS A 9 -15.660 -1.787 -2.204 1.00 0.00 O ATOM 136 CB LYS A 9 -18.721 -0.772 -3.058 1.00 0.00 C ATOM 137 CG LYS A 9 -20.089 -1.417 -3.210 1.00 0.00 C ATOM 138 CD LYS A 9 -19.982 -2.826 -3.768 1.00 0.00 C ATOM 139 CE LYS A 9 -19.788 -3.851 -2.663 1.00 0.00 C ATOM 140 NZ LYS A 9 -20.499 -5.125 -2.956 1.00 0.00 N ATOM 0 H LYS A 9 -19.278 0.052 -0.802 1.00 0.00 H new ATOM 0 HA LYS A 9 -18.070 -2.312 -1.709 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -18.841 0.311 -3.021 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -18.122 -0.997 -3.941 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -20.589 -1.445 -2.242 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -20.708 -0.809 -3.870 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -20.884 -3.064 -4.332 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -19.146 -2.879 -4.466 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -18.724 -4.050 -2.536 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -20.151 -3.441 -1.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -20.341 -5.797 -2.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -21.518 -4.940 -3.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -20.135 -5.530 -3.842 1.00 0.00 H new ATOM 154 N GLN A 10 -16.149 0.368 -1.780 1.00 0.00 N ATOM 155 CA GLN A 10 -14.766 0.814 -1.882 1.00 0.00 C ATOM 156 C GLN A 10 -13.933 0.245 -0.740 1.00 0.00 C ATOM 157 O GLN A 10 -12.746 -0.039 -0.904 1.00 0.00 O ATOM 158 CB GLN A 10 -14.698 2.342 -1.869 1.00 0.00 C ATOM 159 CG GLN A 10 -14.854 2.969 -3.246 1.00 0.00 C ATOM 160 CD GLN A 10 -15.292 4.418 -3.182 1.00 0.00 C ATOM 161 OE1 GLN A 10 -16.459 4.716 -2.926 1.00 0.00 O ATOM 162 NE2 GLN A 10 -14.356 5.331 -3.415 1.00 0.00 N ATOM 0 H GLN A 10 -16.817 1.109 -1.569 1.00 0.00 H new ATOM 0 HA GLN A 10 -14.358 0.450 -2.825 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -15.479 2.727 -1.213 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -13.743 2.652 -1.444 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -13.906 2.903 -3.780 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -15.584 2.398 -3.820 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -13.401 5.040 -3.623 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -14.592 6.323 -3.385 1.00 0.00 H new ATOM 171 N ALA A 11 -14.564 0.078 0.418 1.00 0.00 N ATOM 172 CA ALA A 11 -13.883 -0.465 1.587 1.00 0.00 C ATOM 173 C ALA A 11 -13.548 -1.936 1.384 1.00 0.00 C ATOM 174 O ALA A 11 -12.502 -2.413 1.827 1.00 0.00 O ATOM 175 CB ALA A 11 -14.741 -0.279 2.829 1.00 0.00 C ATOM 0 H ALA A 11 -15.545 0.311 0.571 1.00 0.00 H new ATOM 0 HA ALA A 11 -12.948 0.078 1.724 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -14.221 -0.689 3.695 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -14.927 0.783 2.987 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -15.690 -0.798 2.697 1.00 0.00 H new ATOM 181 N GLY A 12 -14.442 -2.651 0.709 1.00 0.00 N ATOM 182 CA GLY A 12 -14.221 -4.061 0.454 1.00 0.00 C ATOM 183 C GLY A 12 -13.028 -4.298 -0.450 1.00 0.00 C ATOM 184 O GLY A 12 -12.265 -5.244 -0.251 1.00 0.00 O ATOM 0 H GLY A 12 -15.315 -2.279 0.335 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -14.067 -4.580 1.400 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -15.113 -4.490 -0.003 1.00 0.00 H new ATOM 188 N LYS A 13 -12.863 -3.430 -1.444 1.00 0.00 N ATOM 189 CA LYS A 13 -11.753 -3.540 -2.378 1.00 0.00 C ATOM 190 C LYS A 13 -10.419 -3.378 -1.657 1.00 0.00 C ATOM 191 O LYS A 13 -9.457 -4.094 -1.937 1.00 0.00 O ATOM 192 CB LYS A 13 -11.887 -2.488 -3.483 1.00 0.00 C ATOM 193 CG LYS A 13 -11.843 -3.072 -4.887 1.00 0.00 C ATOM 194 CD LYS A 13 -13.197 -3.630 -5.298 1.00 0.00 C ATOM 195 CE LYS A 13 -13.059 -4.666 -6.400 1.00 0.00 C ATOM 196 NZ LYS A 13 -14.248 -4.684 -7.299 1.00 0.00 N ATOM 0 H LYS A 13 -13.486 -2.642 -1.621 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.781 -4.533 -2.827 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -12.827 -1.952 -3.351 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -11.085 -1.757 -3.377 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -11.535 -2.301 -5.594 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.093 -3.862 -4.931 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -13.684 -4.080 -4.433 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -13.839 -2.817 -5.639 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.164 -4.456 -6.986 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -12.925 -5.652 -5.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -14.114 -5.404 -8.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -15.099 -4.910 -6.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -14.362 -3.750 -7.743 1.00 0.00 H new ATOM 210 N VAL A 14 -10.371 -2.436 -0.720 1.00 0.00 N ATOM 211 CA VAL A 14 -9.163 -2.180 0.047 1.00 0.00 C ATOM 212 C VAL A 14 -8.715 -3.431 0.793 1.00 0.00 C ATOM 213 O VAL A 14 -7.527 -3.616 1.058 1.00 0.00 O ATOM 214 CB VAL A 14 -9.381 -1.042 1.062 1.00 0.00 C ATOM 215 CG1 VAL A 14 -8.049 -0.553 1.593 1.00 0.00 C ATOM 216 CG2 VAL A 14 -10.164 0.105 0.435 1.00 0.00 C ATOM 0 H VAL A 14 -11.159 -1.837 -0.475 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.389 -1.885 -0.661 1.00 0.00 H new ATOM 0 HB VAL A 14 -9.967 -1.431 1.894 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.216 0.251 2.309 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -7.529 -1.375 2.085 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.442 -0.183 0.767 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -10.304 0.895 1.172 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -9.612 0.499 -0.418 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -11.137 -0.258 0.102 1.00 0.00 H new ATOM 226 N ILE A 15 -9.674 -4.289 1.132 1.00 0.00 N ATOM 227 CA ILE A 15 -9.377 -5.524 1.845 1.00 0.00 C ATOM 228 C ILE A 15 -8.459 -6.422 1.023 1.00 0.00 C ATOM 229 O ILE A 15 -7.498 -6.989 1.544 1.00 0.00 O ATOM 230 CB ILE A 15 -10.666 -6.298 2.189 1.00 0.00 C ATOM 231 CG1 ILE A 15 -11.645 -5.392 2.939 1.00 0.00 C ATOM 232 CG2 ILE A 15 -10.341 -7.534 3.017 1.00 0.00 C ATOM 233 CD1 ILE A 15 -12.964 -6.062 3.262 1.00 0.00 C ATOM 0 H ILE A 15 -10.663 -4.150 0.924 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.874 -5.245 2.771 1.00 0.00 H new ATOM 0 HB ILE A 15 -11.135 -6.621 1.260 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -11.180 -5.058 3.866 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -11.836 -4.502 2.339 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -11.262 -8.068 3.251 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -9.677 -8.187 2.451 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -9.851 -7.233 3.943 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -13.608 -5.361 3.793 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -13.451 -6.372 2.337 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -12.784 -6.936 3.888 1.00 0.00 H new ATOM 245 N GLY A 16 -8.758 -6.545 -0.267 1.00 0.00 N ATOM 246 CA GLY A 16 -7.947 -7.373 -1.139 1.00 0.00 C ATOM 247 C GLY A 16 -6.606 -6.741 -1.447 1.00 0.00 C ATOM 248 O GLY A 16 -5.565 -7.386 -1.320 1.00 0.00 O ATOM 0 H GLY A 16 -9.547 -6.086 -0.723 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.789 -8.345 -0.671 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -8.485 -7.552 -2.070 1.00 0.00 H new ATOM 252 N LYS A 17 -6.629 -5.473 -1.849 1.00 0.00 N ATOM 253 CA LYS A 17 -5.402 -4.755 -2.172 1.00 0.00 C ATOM 254 C LYS A 17 -4.452 -4.755 -0.980 1.00 0.00 C ATOM 255 O LYS A 17 -3.235 -4.827 -1.143 1.00 0.00 O ATOM 256 CB LYS A 17 -5.717 -3.317 -2.591 1.00 0.00 C ATOM 257 CG LYS A 17 -4.625 -2.677 -3.434 1.00 0.00 C ATOM 258 CD LYS A 17 -5.193 -1.626 -4.376 1.00 0.00 C ATOM 259 CE LYS A 17 -5.293 -2.149 -5.801 1.00 0.00 C ATOM 260 NZ LYS A 17 -6.112 -3.390 -5.881 1.00 0.00 N ATOM 0 H LYS A 17 -7.482 -4.924 -1.958 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.918 -5.265 -3.005 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.651 -3.307 -3.153 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.876 -2.713 -1.697 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.882 -2.219 -2.782 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.112 -3.446 -4.012 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.180 -1.321 -4.029 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.560 -0.739 -4.357 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.732 -1.382 -6.439 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.293 -2.349 -6.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.283 -3.629 -6.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.604 -4.172 -5.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.022 -3.237 -5.400 1.00 0.00 H new ATOM 274 N GLY A 18 -5.022 -4.686 0.216 1.00 0.00 N ATOM 275 CA GLY A 18 -4.213 -4.689 1.420 1.00 0.00 C ATOM 276 C GLY A 18 -3.558 -6.034 1.655 1.00 0.00 C ATOM 277 O GLY A 18 -2.416 -6.107 2.109 1.00 0.00 O ATOM 0 H GLY A 18 -6.028 -4.628 0.374 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.445 -3.919 1.344 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.836 -4.434 2.277 1.00 0.00 H new ATOM 281 N LEU A 19 -4.282 -7.103 1.337 1.00 0.00 N ATOM 282 CA LEU A 19 -3.759 -8.453 1.507 1.00 0.00 C ATOM 283 C LEU A 19 -2.608 -8.700 0.540 1.00 0.00 C ATOM 284 O LEU A 19 -1.591 -9.290 0.907 1.00 0.00 O ATOM 285 CB LEU A 19 -4.864 -9.486 1.282 1.00 0.00 C ATOM 286 CG LEU A 19 -4.564 -10.885 1.821 1.00 0.00 C ATOM 287 CD1 LEU A 19 -5.839 -11.562 2.295 1.00 0.00 C ATOM 288 CD2 LEU A 19 -3.875 -11.728 0.758 1.00 0.00 C ATOM 0 H LEU A 19 -5.229 -7.060 0.961 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.389 -8.554 2.527 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.780 -9.123 1.748 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.058 -9.560 0.212 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.892 -10.787 2.674 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -5.604 -12.556 2.675 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.293 -10.968 3.089 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.537 -11.648 1.462 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.669 -12.721 1.158 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.524 -11.816 -0.114 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.939 -11.252 0.467 1.00 0.00 H new ATOM 300 N ARG A 20 -2.772 -8.237 -0.695 1.00 0.00 N ATOM 301 CA ARG A 20 -1.741 -8.398 -1.712 1.00 0.00 C ATOM 302 C ARG A 20 -0.538 -7.515 -1.400 1.00 0.00 C ATOM 303 O ARG A 20 0.588 -7.822 -1.787 1.00 0.00 O ATOM 304 CB ARG A 20 -2.301 -8.059 -3.095 1.00 0.00 C ATOM 305 CG ARG A 20 -2.554 -9.281 -3.965 1.00 0.00 C ATOM 306 CD ARG A 20 -3.099 -8.894 -5.332 1.00 0.00 C ATOM 307 NE ARG A 20 -2.246 -9.373 -6.416 1.00 0.00 N ATOM 308 CZ ARG A 20 -2.648 -9.489 -7.681 1.00 0.00 C ATOM 309 NH1 ARG A 20 -3.888 -9.163 -8.020 1.00 0.00 N ATOM 310 NH2 ARG A 20 -1.807 -9.931 -8.606 1.00 0.00 N ATOM 0 H ARG A 20 -3.608 -7.748 -1.015 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.416 -9.438 -1.711 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.234 -7.509 -2.975 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.604 -7.396 -3.608 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -1.626 -9.839 -4.088 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.261 -9.944 -3.465 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.102 -9.304 -5.452 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.188 -7.809 -5.393 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.286 -9.634 -6.192 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.538 -8.822 -7.311 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -4.192 -9.253 -8.989 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -0.852 -10.182 -8.349 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -2.115 -10.020 -9.574 1.00 0.00 H new ATOM 324 N ALA A 21 -0.786 -6.414 -0.692 1.00 0.00 N ATOM 325 CA ALA A 21 0.275 -5.489 -0.323 1.00 0.00 C ATOM 326 C ALA A 21 1.156 -6.077 0.772 1.00 0.00 C ATOM 327 O ALA A 21 2.378 -5.941 0.741 1.00 0.00 O ATOM 328 CB ALA A 21 -0.314 -4.159 0.128 1.00 0.00 C ATOM 0 H ALA A 21 -1.713 -6.144 -0.364 1.00 0.00 H new ATOM 0 HA ALA A 21 0.896 -5.318 -1.202 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.492 -3.478 0.401 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.897 -3.725 -0.685 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.960 -4.321 0.991 1.00 0.00 H new ATOM 334 N ILE A 22 0.524 -6.736 1.737 1.00 0.00 N ATOM 335 CA ILE A 22 1.250 -7.353 2.841 1.00 0.00 C ATOM 336 C ILE A 22 2.180 -8.451 2.334 1.00 0.00 C ATOM 337 O ILE A 22 3.234 -8.702 2.916 1.00 0.00 O ATOM 338 CB ILE A 22 0.287 -7.945 3.889 1.00 0.00 C ATOM 339 CG1 ILE A 22 -0.698 -6.880 4.366 1.00 0.00 C ATOM 340 CG2 ILE A 22 1.063 -8.520 5.065 1.00 0.00 C ATOM 341 CD1 ILE A 22 -2.094 -7.412 4.615 1.00 0.00 C ATOM 0 H ILE A 22 -0.488 -6.857 1.777 1.00 0.00 H new ATOM 0 HA ILE A 22 1.841 -6.568 3.313 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.276 -8.754 3.423 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.320 -6.433 5.285 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.749 -6.085 3.622 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.366 -8.933 5.794 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.728 -9.308 4.712 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.652 -7.731 5.533 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.738 -6.600 4.951 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -2.493 -7.833 3.692 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -2.057 -8.187 5.381 1.00 0.00 H new ATOM 353 N ASN A 23 1.782 -9.102 1.246 1.00 0.00 N ATOM 354 CA ASN A 23 2.582 -10.170 0.660 1.00 0.00 C ATOM 355 C ASN A 23 3.801 -9.602 -0.059 1.00 0.00 C ATOM 356 O ASN A 23 4.914 -10.101 0.095 1.00 0.00 O ATOM 357 CB ASN A 23 1.737 -10.992 -0.316 1.00 0.00 C ATOM 358 CG ASN A 23 2.160 -12.446 -0.365 1.00 0.00 C ATOM 359 OD1 ASN A 23 2.394 -13.073 0.670 1.00 0.00 O ATOM 360 ND2 ASN A 23 2.264 -12.993 -1.572 1.00 0.00 N ATOM 0 H ASN A 23 0.910 -8.908 0.753 1.00 0.00 H new ATOM 0 HA ASN A 23 2.926 -10.818 1.466 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.688 -10.931 -0.024 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.816 -10.560 -1.314 1.00 0.00 H new ATOM 0 HD21 ASN A 23 2.547 -13.968 -1.667 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.061 -12.437 -2.403 1.00 0.00 H new ATOM 367 N ILE A 24 3.579 -8.550 -0.841 1.00 0.00 N ATOM 368 CA ILE A 24 4.658 -7.906 -1.582 1.00 0.00 C ATOM 369 C ILE A 24 5.512 -7.038 -0.664 1.00 0.00 C ATOM 370 O ILE A 24 6.700 -6.829 -0.917 1.00 0.00 O ATOM 371 CB ILE A 24 4.112 -7.036 -2.731 1.00 0.00 C ATOM 372 CG1 ILE A 24 3.093 -7.823 -3.557 1.00 0.00 C ATOM 373 CG2 ILE A 24 5.249 -6.544 -3.612 1.00 0.00 C ATOM 374 CD1 ILE A 24 2.207 -6.948 -4.416 1.00 0.00 C ATOM 0 H ILE A 24 2.662 -8.125 -0.978 1.00 0.00 H new ATOM 0 HA ILE A 24 5.272 -8.703 -2.001 1.00 0.00 H new ATOM 0 HB ILE A 24 3.611 -6.168 -2.301 1.00 0.00 H new ATOM 0 HG12 ILE A 24 3.623 -8.529 -4.197 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.468 -8.410 -2.884 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.846 -5.931 -4.418 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.940 -5.949 -3.015 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.777 -7.398 -4.035 1.00 0.00 H new ATOM 0 HD11 ILE A 24 1.509 -7.573 -4.974 1.00 0.00 H new ATOM 0 HD12 ILE A 24 1.650 -6.260 -3.781 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.823 -6.380 -5.113 1.00 0.00 H new ATOM 386 N ALA A 25 4.901 -6.534 0.405 1.00 0.00 N ATOM 387 CA ALA A 25 5.605 -5.690 1.363 1.00 0.00 C ATOM 388 C ALA A 25 6.848 -6.387 1.906 1.00 0.00 C ATOM 389 O ALA A 25 7.895 -5.762 2.079 1.00 0.00 O ATOM 390 CB ALA A 25 4.676 -5.300 2.503 1.00 0.00 C ATOM 0 H ALA A 25 3.919 -6.696 0.629 1.00 0.00 H new ATOM 0 HA ALA A 25 5.927 -4.787 0.844 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.214 -4.670 3.211 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.822 -4.752 2.105 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.325 -6.199 3.010 1.00 0.00 H new ATOM 396 N GLY A 26 6.728 -7.683 2.169 1.00 0.00 N ATOM 397 CA GLY A 26 7.850 -8.442 2.690 1.00 0.00 C ATOM 398 C GLY A 26 8.942 -8.638 1.659 1.00 0.00 C ATOM 399 O GLY A 26 10.127 -8.666 1.996 1.00 0.00 O ATOM 0 H GLY A 26 5.873 -8.222 2.031 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.262 -7.927 3.558 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.499 -9.415 3.033 1.00 0.00 H new ATOM 403 N THR A 27 8.546 -8.774 0.398 1.00 0.00 N ATOM 404 CA THR A 27 9.499 -8.966 -0.687 1.00 0.00 C ATOM 405 C THR A 27 10.211 -7.660 -1.021 1.00 0.00 C ATOM 406 O THR A 27 11.440 -7.608 -1.090 1.00 0.00 O ATOM 407 CB THR A 27 8.787 -9.503 -1.931 1.00 0.00 C ATOM 408 OG1 THR A 27 7.617 -8.754 -2.202 1.00 0.00 O ATOM 409 CG2 THR A 27 8.382 -10.956 -1.808 1.00 0.00 C ATOM 0 H THR A 27 7.570 -8.755 0.103 1.00 0.00 H new ATOM 0 HA THR A 27 10.243 -9.693 -0.360 1.00 0.00 H new ATOM 0 HB THR A 27 9.512 -9.411 -2.740 1.00 0.00 H new ATOM 0 HG1 THR A 27 7.510 -8.057 -1.521 1.00 0.00 H new ATOM 0 HG21 THR A 27 7.883 -11.273 -2.723 1.00 0.00 H new ATOM 0 HG22 THR A 27 9.269 -11.569 -1.648 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.702 -11.074 -0.964 1.00 0.00 H new ATOM 417 N THR A 28 9.430 -6.603 -1.224 1.00 0.00 N ATOM 418 CA THR A 28 9.984 -5.293 -1.550 1.00 0.00 C ATOM 419 C THR A 28 10.946 -4.821 -0.462 1.00 0.00 C ATOM 420 O THR A 28 11.839 -4.013 -0.718 1.00 0.00 O ATOM 421 CB THR A 28 8.859 -4.271 -1.726 1.00 0.00 C ATOM 422 OG1 THR A 28 9.378 -3.017 -2.129 1.00 0.00 O ATOM 423 CG2 THR A 28 8.047 -4.052 -0.468 1.00 0.00 C ATOM 0 H THR A 28 8.412 -6.628 -1.168 1.00 0.00 H new ATOM 0 HA THR A 28 10.537 -5.383 -2.485 1.00 0.00 H new ATOM 0 HB THR A 28 8.205 -4.690 -2.491 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.643 -2.378 -2.237 1.00 0.00 H new ATOM 0 HG21 THR A 28 7.267 -3.316 -0.662 1.00 0.00 H new ATOM 0 HG22 THR A 28 7.590 -4.993 -0.161 1.00 0.00 H new ATOM 0 HG23 THR A 28 8.698 -3.689 0.327 1.00 0.00 H new ATOM 431 N HIS A 29 10.759 -5.328 0.752 1.00 0.00 N ATOM 432 CA HIS A 29 11.610 -4.954 1.875 1.00 0.00 C ATOM 433 C HIS A 29 12.996 -5.585 1.750 1.00 0.00 C ATOM 434 O HIS A 29 13.963 -5.097 2.338 1.00 0.00 O ATOM 435 CB HIS A 29 10.961 -5.377 3.195 1.00 0.00 C ATOM 436 CG HIS A 29 11.142 -4.378 4.294 1.00 0.00 C ATOM 437 ND1 HIS A 29 12.190 -3.483 4.335 1.00 0.00 N ATOM 438 CD2 HIS A 29 10.399 -4.133 5.401 1.00 0.00 C ATOM 439 CE1 HIS A 29 12.085 -2.732 5.416 1.00 0.00 C ATOM 440 NE2 HIS A 29 11.006 -3.105 6.077 1.00 0.00 N ATOM 0 H HIS A 29 10.026 -5.999 0.983 1.00 0.00 H new ATOM 0 HA HIS A 29 11.725 -3.870 1.863 1.00 0.00 H new ATOM 0 HB2 HIS A 29 9.895 -5.538 3.032 1.00 0.00 H new ATOM 0 HB3 HIS A 29 11.383 -6.332 3.509 1.00 0.00 H new ATOM 0 HD1 HIS A 29 12.932 -3.412 3.638 1.00 0.00 H new ATOM 0 HD2 HIS A 29 9.498 -4.650 5.696 1.00 0.00 H new ATOM 0 HE1 HIS A 29 12.766 -1.947 5.709 1.00 0.00 H new ATOM 449 N ASP A 30 13.087 -6.671 0.987 1.00 0.00 N ATOM 450 CA ASP A 30 14.355 -7.362 0.794 1.00 0.00 C ATOM 451 C ASP A 30 14.909 -7.118 -0.608 1.00 0.00 C ATOM 452 O ASP A 30 16.020 -6.614 -0.769 1.00 0.00 O ATOM 453 CB ASP A 30 14.177 -8.864 1.027 1.00 0.00 C ATOM 454 CG ASP A 30 15.223 -9.431 1.966 1.00 0.00 C ATOM 455 OD1 ASP A 30 15.178 -9.103 3.173 1.00 0.00 O ATOM 456 OD2 ASP A 30 16.086 -10.202 1.497 1.00 0.00 O ATOM 0 H ASP A 30 12.298 -7.090 0.494 1.00 0.00 H new ATOM 0 HA ASP A 30 15.067 -6.965 1.517 1.00 0.00 H new ATOM 0 HB2 ASP A 30 13.185 -9.050 1.438 1.00 0.00 H new ATOM 0 HB3 ASP A 30 14.229 -9.386 0.071 1.00 0.00 H new ATOM 461 N VAL A 31 14.129 -7.486 -1.620 1.00 0.00 N ATOM 462 CA VAL A 31 14.533 -7.318 -3.007 1.00 0.00 C ATOM 463 C VAL A 31 15.026 -5.903 -3.284 1.00 0.00 C ATOM 464 O VAL A 31 16.079 -5.707 -3.891 1.00 0.00 O ATOM 465 CB VAL A 31 13.375 -7.644 -3.968 1.00 0.00 C ATOM 466 CG1 VAL A 31 13.889 -7.748 -5.389 1.00 0.00 C ATOM 467 CG2 VAL A 31 12.672 -8.930 -3.554 1.00 0.00 C ATOM 0 H VAL A 31 13.207 -7.905 -1.501 1.00 0.00 H new ATOM 0 HA VAL A 31 15.353 -8.016 -3.178 1.00 0.00 H new ATOM 0 HB VAL A 31 12.647 -6.834 -3.919 1.00 0.00 H new ATOM 0 HG11 VAL A 31 13.061 -7.979 -6.059 1.00 0.00 H new ATOM 0 HG12 VAL A 31 14.341 -6.800 -5.683 1.00 0.00 H new ATOM 0 HG13 VAL A 31 14.636 -8.540 -5.449 1.00 0.00 H new ATOM 0 HG21 VAL A 31 11.858 -9.139 -4.248 1.00 0.00 H new ATOM 0 HG22 VAL A 31 13.384 -9.755 -3.570 1.00 0.00 H new ATOM 0 HG23 VAL A 31 12.270 -8.817 -2.547 1.00 0.00 H new ATOM 477 N VAL A 32 14.260 -4.919 -2.833 1.00 0.00 N ATOM 478 CA VAL A 32 14.619 -3.519 -3.028 1.00 0.00 C ATOM 479 C VAL A 32 15.875 -3.164 -2.240 1.00 0.00 C ATOM 480 O VAL A 32 16.650 -2.299 -2.645 1.00 0.00 O ATOM 481 CB VAL A 32 13.475 -2.575 -2.608 1.00 0.00 C ATOM 482 CG1 VAL A 32 13.808 -1.136 -2.973 1.00 0.00 C ATOM 483 CG2 VAL A 32 12.164 -3.003 -3.250 1.00 0.00 C ATOM 0 H VAL A 32 13.385 -5.064 -2.329 1.00 0.00 H new ATOM 0 HA VAL A 32 14.809 -3.387 -4.093 1.00 0.00 H new ATOM 0 HB VAL A 32 13.360 -2.635 -1.526 1.00 0.00 H new ATOM 0 HG11 VAL A 32 12.989 -0.485 -2.669 1.00 0.00 H new ATOM 0 HG12 VAL A 32 14.722 -0.833 -2.462 1.00 0.00 H new ATOM 0 HG13 VAL A 32 13.953 -1.058 -4.051 1.00 0.00 H new ATOM 0 HG21 VAL A 32 11.369 -2.324 -2.941 1.00 0.00 H new ATOM 0 HG22 VAL A 32 12.264 -2.975 -4.335 1.00 0.00 H new ATOM 0 HG23 VAL A 32 11.918 -4.017 -2.934 1.00 0.00 H new ATOM 493 N SER A 33 16.070 -3.839 -1.111 1.00 0.00 N ATOM 494 CA SER A 33 17.231 -3.596 -0.266 1.00 0.00 C ATOM 495 C SER A 33 18.502 -4.134 -0.917 1.00 0.00 C ATOM 496 O SER A 33 19.591 -3.598 -0.713 1.00 0.00 O ATOM 497 CB SER A 33 17.035 -4.245 1.105 1.00 0.00 C ATOM 498 OG SER A 33 17.555 -3.425 2.139 1.00 0.00 O ATOM 0 H SER A 33 15.438 -4.559 -0.761 1.00 0.00 H new ATOM 0 HA SER A 33 17.337 -2.518 -0.140 1.00 0.00 H new ATOM 0 HB2 SER A 33 15.974 -4.423 1.278 1.00 0.00 H new ATOM 0 HB3 SER A 33 17.529 -5.217 1.124 1.00 0.00 H new ATOM 0 HG SER A 33 17.415 -3.862 3.005 1.00 0.00 H new ATOM 504 N PHE A 34 18.357 -5.195 -1.705 1.00 0.00 N ATOM 505 CA PHE A 34 19.491 -5.804 -2.386 1.00 0.00 C ATOM 506 C PHE A 34 19.872 -5.006 -3.631 1.00 0.00 C ATOM 507 O PHE A 34 21.052 -4.851 -3.944 1.00 0.00 O ATOM 508 CB PHE A 34 19.168 -7.249 -2.774 1.00 0.00 C ATOM 509 CG PHE A 34 20.357 -8.165 -2.722 1.00 0.00 C ATOM 510 CD1 PHE A 34 21.304 -8.148 -3.732 1.00 0.00 C ATOM 511 CD2 PHE A 34 20.526 -9.044 -1.664 1.00 0.00 C ATOM 512 CE1 PHE A 34 22.400 -8.989 -3.688 1.00 0.00 C ATOM 513 CE2 PHE A 34 21.618 -9.888 -1.615 1.00 0.00 C ATOM 514 CZ PHE A 34 22.557 -9.861 -2.628 1.00 0.00 C ATOM 0 H PHE A 34 17.463 -5.651 -1.887 1.00 0.00 H new ATOM 0 HA PHE A 34 20.337 -5.800 -1.699 1.00 0.00 H new ATOM 0 HB2 PHE A 34 18.396 -7.632 -2.107 1.00 0.00 H new ATOM 0 HB3 PHE A 34 18.754 -7.262 -3.782 1.00 0.00 H new ATOM 0 HD1 PHE A 34 21.185 -7.470 -4.564 1.00 0.00 H new ATOM 0 HD2 PHE A 34 19.796 -9.069 -0.869 1.00 0.00 H new ATOM 0 HE1 PHE A 34 23.133 -8.964 -4.481 1.00 0.00 H new ATOM 0 HE2 PHE A 34 21.738 -10.569 -0.785 1.00 0.00 H new ATOM 0 HZ PHE A 34 23.412 -10.520 -2.591 1.00 0.00 H new ATOM 524 N PHE A 35 18.866 -4.505 -4.338 1.00 0.00 N ATOM 525 CA PHE A 35 19.094 -3.727 -5.549 1.00 0.00 C ATOM 526 C PHE A 35 19.343 -2.258 -5.215 1.00 0.00 C ATOM 527 O PHE A 35 20.251 -1.632 -5.758 1.00 0.00 O ATOM 528 CB PHE A 35 17.899 -3.851 -6.495 1.00 0.00 C ATOM 529 CG PHE A 35 18.277 -3.802 -7.948 1.00 0.00 C ATOM 530 CD1 PHE A 35 18.601 -2.598 -8.552 1.00 0.00 C ATOM 531 CD2 PHE A 35 18.306 -4.961 -8.708 1.00 0.00 C ATOM 532 CE1 PHE A 35 18.948 -2.551 -9.890 1.00 0.00 C ATOM 533 CE2 PHE A 35 18.653 -4.919 -10.046 1.00 0.00 C ATOM 534 CZ PHE A 35 18.975 -3.713 -10.636 1.00 0.00 C ATOM 0 H PHE A 35 17.883 -4.624 -4.093 1.00 0.00 H new ATOM 0 HA PHE A 35 19.981 -4.124 -6.042 1.00 0.00 H new ATOM 0 HB2 PHE A 35 17.382 -4.789 -6.294 1.00 0.00 H new ATOM 0 HB3 PHE A 35 17.194 -3.047 -6.284 1.00 0.00 H new ATOM 0 HD1 PHE A 35 18.582 -1.687 -7.972 1.00 0.00 H new ATOM 0 HD2 PHE A 35 18.055 -5.907 -8.250 1.00 0.00 H new ATOM 0 HE1 PHE A 35 19.198 -1.607 -10.351 1.00 0.00 H new ATOM 0 HE2 PHE A 35 18.672 -5.828 -10.629 1.00 0.00 H new ATOM 0 HZ PHE A 35 19.248 -3.678 -11.680 1.00 0.00 H new ATOM 544 N ARG A 36 18.529 -1.715 -4.315 1.00 0.00 N ATOM 545 CA ARG A 36 18.660 -0.323 -3.907 1.00 0.00 C ATOM 546 C ARG A 36 18.455 0.615 -5.095 1.00 0.00 C ATOM 547 O ARG A 36 19.417 1.020 -5.747 1.00 0.00 O ATOM 548 CB ARG A 36 20.036 -0.080 -3.281 1.00 0.00 C ATOM 549 CG ARG A 36 20.204 1.317 -2.705 1.00 0.00 C ATOM 550 CD ARG A 36 19.185 1.594 -1.612 1.00 0.00 C ATOM 551 NE ARG A 36 19.321 0.670 -0.488 1.00 0.00 N ATOM 552 CZ ARG A 36 18.367 0.453 0.413 1.00 0.00 C ATOM 553 NH1 ARG A 36 17.205 1.090 0.327 1.00 0.00 N ATOM 554 NH2 ARG A 36 18.572 -0.404 1.404 1.00 0.00 N ATOM 0 H ARG A 36 17.771 -2.219 -3.855 1.00 0.00 H new ATOM 0 HA ARG A 36 17.889 -0.114 -3.165 1.00 0.00 H new ATOM 0 HB2 ARG A 36 20.201 -0.812 -2.491 1.00 0.00 H new ATOM 0 HB3 ARG A 36 20.804 -0.248 -4.036 1.00 0.00 H new ATOM 0 HG2 ARG A 36 21.211 1.427 -2.302 1.00 0.00 H new ATOM 0 HG3 ARG A 36 20.096 2.055 -3.500 1.00 0.00 H new ATOM 0 HD2 ARG A 36 19.305 2.617 -1.256 1.00 0.00 H new ATOM 0 HD3 ARG A 36 18.180 1.516 -2.026 1.00 0.00 H new ATOM 0 HE ARG A 36 20.200 0.161 -0.389 1.00 0.00 H new ATOM 0 HH11 ARG A 36 17.040 1.750 -0.433 1.00 0.00 H new ATOM 0 HH12 ARG A 36 16.477 0.919 1.021 1.00 0.00 H new ATOM 0 HH21 ARG A 36 19.462 -0.897 1.476 1.00 0.00 H new ATOM 0 HH22 ARG A 36 17.840 -0.570 2.095 1.00 0.00 H new ATOM 568 N PRO A 37 17.193 0.972 -5.391 1.00 0.00 N ATOM 569 CA PRO A 37 16.868 1.865 -6.506 1.00 0.00 C ATOM 570 C PRO A 37 17.282 3.309 -6.235 1.00 0.00 C ATOM 571 O PRO A 37 17.473 4.093 -7.165 1.00 0.00 O ATOM 572 CB PRO A 37 15.345 1.756 -6.614 1.00 0.00 C ATOM 573 CG PRO A 37 14.896 1.388 -5.244 1.00 0.00 C ATOM 574 CD PRO A 37 15.987 0.532 -4.663 1.00 0.00 C ATOM 0 HA PRO A 37 17.395 1.586 -7.418 1.00 0.00 H new ATOM 0 HB2 PRO A 37 14.902 2.698 -6.936 1.00 0.00 H new ATOM 0 HB3 PRO A 37 15.053 1.000 -7.343 1.00 0.00 H new ATOM 0 HG2 PRO A 37 14.733 2.277 -4.635 1.00 0.00 H new ATOM 0 HG3 PRO A 37 13.951 0.846 -5.276 1.00 0.00 H new ATOM 0 HD2 PRO A 37 16.088 0.685 -3.589 1.00 0.00 H new ATOM 0 HD3 PRO A 37 15.790 -0.529 -4.817 1.00 0.00 H new ATOM 582 N LYS A 38 17.420 3.652 -4.958 1.00 0.00 N ATOM 583 CA LYS A 38 17.811 5.003 -4.566 1.00 0.00 C ATOM 584 C LYS A 38 16.738 6.014 -4.959 1.00 0.00 C ATOM 585 O LYS A 38 17.038 7.176 -5.236 1.00 0.00 O ATOM 586 CB LYS A 38 19.149 5.377 -5.209 1.00 0.00 C ATOM 587 CG LYS A 38 20.287 5.503 -4.212 1.00 0.00 C ATOM 588 CD LYS A 38 20.657 6.958 -3.963 1.00 0.00 C ATOM 589 CE LYS A 38 22.065 7.088 -3.406 1.00 0.00 C ATOM 590 NZ LYS A 38 22.764 8.291 -3.937 1.00 0.00 N ATOM 0 H LYS A 38 17.267 3.014 -4.177 1.00 0.00 H new ATOM 0 HA LYS A 38 17.922 5.024 -3.482 1.00 0.00 H new ATOM 0 HB2 LYS A 38 19.409 4.623 -5.952 1.00 0.00 H new ATOM 0 HB3 LYS A 38 19.036 6.322 -5.740 1.00 0.00 H new ATOM 0 HG2 LYS A 38 20.000 5.034 -3.271 1.00 0.00 H new ATOM 0 HG3 LYS A 38 21.158 4.964 -4.584 1.00 0.00 H new ATOM 0 HD2 LYS A 38 20.580 7.518 -4.895 1.00 0.00 H new ATOM 0 HD3 LYS A 38 19.946 7.401 -3.265 1.00 0.00 H new ATOM 0 HE2 LYS A 38 22.021 7.144 -2.318 1.00 0.00 H new ATOM 0 HE3 LYS A 38 22.638 6.195 -3.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 23.721 8.343 -3.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 22.829 8.226 -4.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 22.231 9.145 -3.677 1.00 0.00 H new ATOM 604 N LYS A 39 15.485 5.569 -4.974 1.00 0.00 N ATOM 605 CA LYS A 39 14.369 6.436 -5.328 1.00 0.00 C ATOM 606 C LYS A 39 13.225 6.283 -4.328 1.00 0.00 C ATOM 607 O LYS A 39 12.136 5.827 -4.677 1.00 0.00 O ATOM 608 CB LYS A 39 13.880 6.121 -6.745 1.00 0.00 C ATOM 609 CG LYS A 39 14.434 7.060 -7.803 1.00 0.00 C ATOM 610 CD LYS A 39 15.692 6.499 -8.444 1.00 0.00 C ATOM 611 CE LYS A 39 16.678 7.601 -8.794 1.00 0.00 C ATOM 612 NZ LYS A 39 17.950 7.055 -9.345 1.00 0.00 N ATOM 0 H LYS A 39 15.218 4.612 -4.745 1.00 0.00 H new ATOM 0 HA LYS A 39 14.716 7.469 -5.297 1.00 0.00 H new ATOM 0 HB2 LYS A 39 14.159 5.098 -6.997 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.791 6.168 -6.763 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.679 7.231 -8.570 1.00 0.00 H new ATOM 0 HG3 LYS A 39 14.655 8.028 -7.352 1.00 0.00 H new ATOM 0 HD2 LYS A 39 16.163 5.790 -7.763 1.00 0.00 H new ATOM 0 HD3 LYS A 39 15.427 5.947 -9.346 1.00 0.00 H new ATOM 0 HE2 LYS A 39 16.226 8.274 -9.523 1.00 0.00 H new ATOM 0 HE3 LYS A 39 16.892 8.192 -7.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 18.595 7.839 -9.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 18.395 6.433 -8.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 17.749 6.512 -10.209 1.00 0.00 H new ATOM 626 N LYS A 40 13.483 6.667 -3.083 1.00 0.00 N ATOM 627 CA LYS A 40 12.475 6.575 -2.031 1.00 0.00 C ATOM 628 C LYS A 40 11.624 7.839 -1.979 1.00 0.00 C ATOM 629 O LYS A 40 12.092 8.926 -2.317 1.00 0.00 O ATOM 630 CB LYS A 40 13.146 6.339 -0.676 1.00 0.00 C ATOM 631 CG LYS A 40 12.288 5.549 0.299 1.00 0.00 C ATOM 632 CD LYS A 40 13.073 5.159 1.540 1.00 0.00 C ATOM 633 CE LYS A 40 14.039 4.020 1.254 1.00 0.00 C ATOM 634 NZ LYS A 40 13.327 2.735 1.012 1.00 0.00 N ATOM 0 H LYS A 40 14.380 7.045 -2.777 1.00 0.00 H new ATOM 0 HA LYS A 40 11.823 5.732 -2.258 1.00 0.00 H new ATOM 0 HB2 LYS A 40 14.085 5.809 -0.833 1.00 0.00 H new ATOM 0 HB3 LYS A 40 13.394 7.302 -0.230 1.00 0.00 H new ATOM 0 HG2 LYS A 40 11.421 6.144 0.587 1.00 0.00 H new ATOM 0 HG3 LYS A 40 11.910 4.652 -0.191 1.00 0.00 H new ATOM 0 HD2 LYS A 40 13.626 6.023 1.908 1.00 0.00 H new ATOM 0 HD3 LYS A 40 12.383 4.862 2.330 1.00 0.00 H new ATOM 0 HE2 LYS A 40 14.645 4.269 0.383 1.00 0.00 H new ATOM 0 HE3 LYS A 40 14.722 3.904 2.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 13.999 1.945 1.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 12.572 2.618 1.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 12.911 2.743 0.059 1.00 0.00 H new ATOM 648 N LYS A 41 10.375 7.689 -1.551 1.00 0.00 N ATOM 649 CA LYS A 41 9.457 8.819 -1.453 1.00 0.00 C ATOM 650 C LYS A 41 9.188 9.418 -2.829 1.00 0.00 C ATOM 651 O LYS A 41 10.086 9.512 -3.667 1.00 0.00 O ATOM 652 CB LYS A 41 10.027 9.888 -0.514 1.00 0.00 C ATOM 653 CG LYS A 41 9.108 10.228 0.646 1.00 0.00 C ATOM 654 CD LYS A 41 8.181 11.383 0.303 1.00 0.00 C ATOM 655 CE LYS A 41 7.231 11.694 1.449 1.00 0.00 C ATOM 656 NZ LYS A 41 6.997 13.157 1.592 1.00 0.00 N ATOM 0 H LYS A 41 9.974 6.795 -1.266 1.00 0.00 H new ATOM 0 HA LYS A 41 8.513 8.457 -1.044 1.00 0.00 H new ATOM 0 HB2 LYS A 41 10.983 9.542 -0.121 1.00 0.00 H new ATOM 0 HB3 LYS A 41 10.227 10.794 -1.086 1.00 0.00 H new ATOM 0 HG2 LYS A 41 8.516 9.352 0.912 1.00 0.00 H new ATOM 0 HG3 LYS A 41 9.705 10.487 1.521 1.00 0.00 H new ATOM 0 HD2 LYS A 41 8.772 12.268 0.069 1.00 0.00 H new ATOM 0 HD3 LYS A 41 7.607 11.137 -0.590 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.280 11.189 1.280 1.00 0.00 H new ATOM 0 HE3 LYS A 41 7.641 11.299 2.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 6.344 13.328 2.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 7.901 13.637 1.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 6.582 13.530 0.714 1.00 0.00 H new ATOM 670 N HIS A 42 7.943 9.826 -3.058 1.00 0.00 N ATOM 671 CA HIS A 42 7.554 10.417 -4.333 1.00 0.00 C ATOM 672 C HIS A 42 7.712 11.934 -4.301 1.00 0.00 C ATOM 673 O HIS A 42 7.367 12.586 -5.309 1.00 0.00 O ATOM 674 CB HIS A 42 6.107 10.052 -4.668 1.00 0.00 C ATOM 675 CG HIS A 42 5.965 8.706 -5.310 1.00 0.00 C ATOM 676 ND1 HIS A 42 5.531 7.590 -4.627 1.00 0.00 N ATOM 677 CD2 HIS A 42 6.199 8.300 -6.580 1.00 0.00 C ATOM 678 CE1 HIS A 42 5.505 6.555 -5.449 1.00 0.00 C ATOM 679 NE2 HIS A 42 5.905 6.959 -6.640 1.00 0.00 N ATOM 680 OXT HIS A 42 8.179 12.458 -3.265 1.00 0.00 O ATOM 0 H HIS A 42 7.187 9.758 -2.377 1.00 0.00 H new ATOM 0 HA HIS A 42 8.211 10.017 -5.105 1.00 0.00 H new ATOM 0 HB2 HIS A 42 5.514 10.074 -3.754 1.00 0.00 H new ATOM 0 HB3 HIS A 42 5.694 10.809 -5.335 1.00 0.00 H new ATOM 0 HD2 HIS A 42 6.551 8.916 -7.395 1.00 0.00 H new ATOM 0 HE1 HIS A 42 5.207 5.550 -5.190 1.00 0.00 H new ATOM 0 HE2 HIS A 42 5.983 6.371 -7.470 1.00 0.00 H new TER 689 HIS A 42