USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 258 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 SER N :NH3+ -93:sc= 0.079 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot -31:sc= 0.0318 USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 167:sc= 1.07 (180deg=0.935) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 9.007 -0.237 19.036 1.00 0.00 N ATOM 2 CA SER A 1 9.460 1.034 18.496 1.00 0.00 C ATOM 3 C SER A 1 10.823 0.859 17.823 1.00 0.00 C ATOM 4 O SER A 1 11.567 -0.064 18.151 1.00 0.00 O ATOM 5 CB SER A 1 9.541 2.099 19.591 1.00 0.00 C ATOM 6 OG SER A 1 8.283 2.309 20.226 1.00 0.00 O ATOM 0 H1 SER A 1 8.411 -0.720 18.334 1.00 0.00 H new ATOM 0 H2 SER A 1 9.830 -0.832 19.260 1.00 0.00 H new ATOM 0 H3 SER A 1 8.455 -0.070 19.901 1.00 0.00 H new ATOM 0 HA SER A 1 8.736 1.369 17.754 1.00 0.00 H new ATOM 0 HB2 SER A 1 10.277 1.797 20.336 1.00 0.00 H new ATOM 0 HB3 SER A 1 9.890 3.037 19.159 1.00 0.00 H new ATOM 0 HG SER A 1 8.377 2.995 20.920 1.00 0.00 H new ATOM 12 N MET A 2 11.109 1.760 16.895 1.00 0.00 N ATOM 13 CA MET A 2 12.366 1.715 16.169 1.00 0.00 C ATOM 14 C MET A 2 13.037 3.089 16.146 1.00 0.00 C ATOM 15 O MET A 2 12.415 4.093 16.490 1.00 0.00 O ATOM 16 CB MET A 2 12.111 1.247 14.734 1.00 0.00 C ATOM 17 CG MET A 2 11.560 -0.179 14.712 1.00 0.00 C ATOM 18 SD MET A 2 11.448 -0.765 13.030 1.00 0.00 S ATOM 19 CE MET A 2 10.791 -2.400 13.313 1.00 0.00 C ATOM 0 H MET A 2 10.491 2.526 16.629 1.00 0.00 H new ATOM 0 HA MET A 2 13.031 1.016 16.676 1.00 0.00 H new ATOM 0 HB2 MET A 2 11.405 1.921 14.248 1.00 0.00 H new ATOM 0 HB3 MET A 2 13.039 1.291 14.163 1.00 0.00 H new ATOM 0 HG2 MET A 2 12.207 -0.837 15.292 1.00 0.00 H new ATOM 0 HG3 MET A 2 10.576 -0.205 15.181 1.00 0.00 H new ATOM 0 HE1 MET A 2 10.659 -2.909 12.358 1.00 0.00 H new ATOM 0 HE2 MET A 2 11.484 -2.968 13.934 1.00 0.00 H new ATOM 0 HE3 MET A 2 9.829 -2.323 13.820 1.00 0.00 H new ATOM 29 N TRP A 3 14.298 3.090 15.738 1.00 0.00 N ATOM 30 CA TRP A 3 15.038 4.333 15.597 1.00 0.00 C ATOM 31 C TRP A 3 15.103 5.004 16.971 1.00 0.00 C ATOM 32 O TRP A 3 14.545 6.082 17.167 1.00 0.00 O ATOM 33 CB TRP A 3 14.410 5.226 14.525 1.00 0.00 C ATOM 34 CG TRP A 3 13.695 4.456 13.414 1.00 0.00 C ATOM 35 CD1 TRP A 3 12.452 4.644 12.947 1.00 0.00 C ATOM 36 CD2 TRP A 3 14.232 3.359 12.645 1.00 0.00 C ATOM 37 NE1 TRP A 3 12.152 3.754 11.937 1.00 0.00 N ATOM 38 CE2 TRP A 3 13.268 2.947 11.748 1.00 0.00 C ATOM 39 CE3 TRP A 3 15.491 2.736 12.706 1.00 0.00 C ATOM 40 CZ2 TRP A 3 13.462 1.897 10.842 1.00 0.00 C ATOM 41 CZ3 TRP A 3 15.669 1.687 11.795 1.00 0.00 C ATOM 42 CH2 TRP A 3 14.709 1.260 10.885 1.00 0.00 C ATOM 0 H TRP A 3 14.826 2.250 15.501 1.00 0.00 H new ATOM 0 HA TRP A 3 16.055 4.140 15.256 1.00 0.00 H new ATOM 0 HB2 TRP A 3 13.699 5.901 15.000 1.00 0.00 H new ATOM 0 HB3 TRP A 3 15.189 5.845 14.080 1.00 0.00 H new ATOM 0 HD1 TRP A 3 11.772 5.397 13.315 1.00 0.00 H new ATOM 0 HE1 TRP A 3 11.273 3.698 11.423 1.00 0.00 H new ATOM 0 HE3 TRP A 3 16.260 3.042 13.400 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 12.692 1.595 10.148 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 16.619 1.174 11.800 1.00 0.00 H new ATOM 0 HH2 TRP A 3 14.923 0.441 10.214 1.00 0.00 H new ATOM 53 N SER A 4 15.789 4.337 17.887 1.00 0.00 N ATOM 54 CA SER A 4 15.909 4.840 19.246 1.00 0.00 C ATOM 55 C SER A 4 17.064 5.838 19.334 1.00 0.00 C ATOM 56 O SER A 4 17.171 6.586 20.306 1.00 0.00 O ATOM 57 CB SER A 4 16.119 3.695 20.240 1.00 0.00 C ATOM 58 OG SER A 4 16.046 4.143 21.591 1.00 0.00 O ATOM 0 H SER A 4 16.268 3.453 17.716 1.00 0.00 H new ATOM 0 HA SER A 4 14.980 5.346 19.507 1.00 0.00 H new ATOM 0 HB2 SER A 4 15.366 2.926 20.072 1.00 0.00 H new ATOM 0 HB3 SER A 4 17.091 3.234 20.063 1.00 0.00 H new ATOM 0 HG SER A 4 16.361 5.069 21.646 1.00 0.00 H new ATOM 64 N GLY A 5 17.900 5.820 18.306 1.00 0.00 N ATOM 65 CA GLY A 5 18.999 6.765 18.219 1.00 0.00 C ATOM 66 C GLY A 5 19.639 6.736 16.828 1.00 0.00 C ATOM 67 O GLY A 5 20.861 6.767 16.704 1.00 0.00 O ATOM 0 H GLY A 5 17.838 5.165 17.526 1.00 0.00 H new ATOM 0 HA2 GLY A 5 18.637 7.770 18.436 1.00 0.00 H new ATOM 0 HA3 GLY A 5 19.749 6.527 18.973 1.00 0.00 H new ATOM 71 N MET A 6 18.782 6.677 15.820 1.00 0.00 N ATOM 72 CA MET A 6 19.247 6.628 14.444 1.00 0.00 C ATOM 73 C MET A 6 19.784 7.990 13.998 1.00 0.00 C ATOM 74 O MET A 6 19.132 9.014 14.197 1.00 0.00 O ATOM 75 CB MET A 6 18.095 6.209 13.529 1.00 0.00 C ATOM 76 CG MET A 6 18.581 6.011 12.092 1.00 0.00 C ATOM 77 SD MET A 6 17.258 5.360 11.085 1.00 0.00 S ATOM 78 CE MET A 6 18.064 5.336 9.492 1.00 0.00 C ATOM 0 H MET A 6 17.768 6.662 15.928 1.00 0.00 H new ATOM 0 HA MET A 6 20.056 5.900 14.380 1.00 0.00 H new ATOM 0 HB2 MET A 6 17.651 5.284 13.897 1.00 0.00 H new ATOM 0 HB3 MET A 6 17.313 6.969 13.551 1.00 0.00 H new ATOM 0 HG2 MET A 6 18.928 6.960 11.683 1.00 0.00 H new ATOM 0 HG3 MET A 6 19.430 5.328 12.077 1.00 0.00 H new ATOM 0 HE1 MET A 6 17.373 4.953 8.741 1.00 0.00 H new ATOM 0 HE2 MET A 6 18.369 6.347 9.223 1.00 0.00 H new ATOM 0 HE3 MET A 6 18.943 4.693 9.538 1.00 0.00 H new ATOM 88 N TRP A 7 20.968 7.957 13.403 1.00 0.00 N ATOM 89 CA TRP A 7 21.608 9.179 12.946 1.00 0.00 C ATOM 90 C TRP A 7 21.759 10.112 14.149 1.00 0.00 C ATOM 91 O TRP A 7 21.582 11.323 14.025 1.00 0.00 O ATOM 92 CB TRP A 7 20.827 9.810 11.793 1.00 0.00 C ATOM 93 CG TRP A 7 21.553 10.970 11.109 1.00 0.00 C ATOM 94 CD1 TRP A 7 22.873 11.202 11.058 1.00 0.00 C ATOM 95 CD2 TRP A 7 20.945 12.053 10.375 1.00 0.00 C ATOM 96 NE1 TRP A 7 23.157 12.350 10.348 1.00 0.00 N ATOM 97 CE2 TRP A 7 21.948 12.884 9.920 1.00 0.00 C ATOM 98 CE3 TRP A 7 19.592 12.322 10.105 1.00 0.00 C ATOM 99 CZ2 TRP A 7 21.704 14.039 9.166 1.00 0.00 C ATOM 100 CZ3 TRP A 7 19.365 13.479 9.351 1.00 0.00 C ATOM 101 CH2 TRP A 7 20.362 14.327 8.885 1.00 0.00 C ATOM 0 H TRP A 7 21.500 7.105 13.227 1.00 0.00 H new ATOM 0 HA TRP A 7 22.599 8.968 12.543 1.00 0.00 H new ATOM 0 HB2 TRP A 7 20.612 9.042 11.050 1.00 0.00 H new ATOM 0 HB3 TRP A 7 19.868 10.167 12.170 1.00 0.00 H new ATOM 0 HD1 TRP A 7 23.620 10.570 11.515 1.00 0.00 H new ATOM 0 HE1 TRP A 7 24.084 12.736 10.170 1.00 0.00 H new ATOM 0 HE3 TRP A 7 18.791 11.686 10.452 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 22.507 14.673 8.820 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 18.342 13.731 9.114 1.00 0.00 H new ATOM 0 HH2 TRP A 7 20.104 15.204 8.309 1.00 0.00 H new ATOM 112 N ARG A 8 22.086 9.514 15.285 1.00 0.00 N ATOM 113 CA ARG A 8 22.299 10.281 16.500 1.00 0.00 C ATOM 114 C ARG A 8 23.401 9.638 17.346 1.00 0.00 C ATOM 115 O ARG A 8 24.308 10.324 17.815 1.00 0.00 O ATOM 116 CB ARG A 8 21.017 10.370 17.328 1.00 0.00 C ATOM 117 CG ARG A 8 21.176 11.365 18.479 1.00 0.00 C ATOM 118 CD ARG A 8 19.839 11.602 19.188 1.00 0.00 C ATOM 119 NE ARG A 8 18.941 12.398 18.321 1.00 0.00 N ATOM 120 CZ ARG A 8 17.665 12.678 18.618 1.00 0.00 C ATOM 121 NH1 ARG A 8 17.149 12.286 19.791 1.00 0.00 N ATOM 122 NH2 ARG A 8 16.906 13.348 17.742 1.00 0.00 N ATOM 0 H ARG A 8 22.209 8.507 15.389 1.00 0.00 H new ATOM 0 HA ARG A 8 22.599 11.287 16.208 1.00 0.00 H new ATOM 0 HB2 ARG A 8 20.188 10.676 16.690 1.00 0.00 H new ATOM 0 HB3 ARG A 8 20.767 9.386 17.725 1.00 0.00 H new ATOM 0 HG2 ARG A 8 21.908 10.987 19.193 1.00 0.00 H new ATOM 0 HG3 ARG A 8 21.562 12.310 18.097 1.00 0.00 H new ATOM 0 HD2 ARG A 8 19.372 10.647 19.430 1.00 0.00 H new ATOM 0 HD3 ARG A 8 20.005 12.124 20.130 1.00 0.00 H new ATOM 0 HE ARG A 8 19.317 12.755 17.443 1.00 0.00 H new ATOM 0 HH11 ARG A 8 17.728 11.775 20.457 1.00 0.00 H new ATOM 0 HH12 ARG A 8 16.178 12.499 20.017 1.00 0.00 H new ATOM 0 HH21 ARG A 8 17.299 13.645 16.849 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.934 13.561 17.968 1.00 0.00 H new ATOM 136 N ARG A 9 23.285 8.329 17.516 1.00 0.00 N ATOM 137 CA ARG A 9 24.388 7.542 18.038 1.00 0.00 C ATOM 138 C ARG A 9 25.561 7.556 17.056 1.00 0.00 C ATOM 139 O ARG A 9 26.715 7.412 17.459 1.00 0.00 O ATOM 140 CB ARG A 9 23.961 6.094 18.290 1.00 0.00 C ATOM 141 CG ARG A 9 23.126 5.983 19.568 1.00 0.00 C ATOM 142 CD ARG A 9 22.748 4.528 19.851 1.00 0.00 C ATOM 143 NE ARG A 9 22.163 4.412 21.205 1.00 0.00 N ATOM 144 CZ ARG A 9 21.870 3.247 21.799 1.00 0.00 C ATOM 145 NH1 ARG A 9 21.987 2.099 21.118 1.00 0.00 N ATOM 146 NH2 ARG A 9 21.460 3.230 23.075 1.00 0.00 N ATOM 0 H ARG A 9 22.443 7.794 17.301 1.00 0.00 H new ATOM 0 HA ARG A 9 24.695 7.988 18.984 1.00 0.00 H new ATOM 0 HB2 ARG A 9 23.383 5.728 17.441 1.00 0.00 H new ATOM 0 HB3 ARG A 9 24.844 5.460 18.372 1.00 0.00 H new ATOM 0 HG2 ARG A 9 23.688 6.387 20.410 1.00 0.00 H new ATOM 0 HG3 ARG A 9 22.222 6.585 19.470 1.00 0.00 H new ATOM 0 HD2 ARG A 9 22.034 4.178 19.106 1.00 0.00 H new ATOM 0 HD3 ARG A 9 23.630 3.892 19.771 1.00 0.00 H new ATOM 0 HE ARG A 9 21.971 5.272 21.718 1.00 0.00 H new ATOM 0 HH11 ARG A 9 22.299 2.112 20.147 1.00 0.00 H new ATOM 0 HH12 ARG A 9 21.764 1.213 21.571 1.00 0.00 H new ATOM 0 HH21 ARG A 9 21.371 4.104 23.594 1.00 0.00 H new ATOM 0 HH22 ARG A 9 21.237 2.343 23.527 1.00 0.00 H new ATOM 160 N LYS A 10 25.227 7.731 15.786 1.00 0.00 N ATOM 161 CA LYS A 10 26.243 7.878 14.758 1.00 0.00 C ATOM 162 C LYS A 10 26.991 9.195 14.972 1.00 0.00 C ATOM 163 O LYS A 10 28.178 9.297 14.662 1.00 0.00 O ATOM 164 CB LYS A 10 25.621 7.743 13.367 1.00 0.00 C ATOM 165 CG LYS A 10 26.476 6.847 12.468 1.00 0.00 C ATOM 166 CD LYS A 10 25.923 6.813 11.042 1.00 0.00 C ATOM 167 CE LYS A 10 26.763 5.897 10.150 1.00 0.00 C ATOM 168 NZ LYS A 10 26.226 5.881 8.772 1.00 0.00 N ATOM 0 H LYS A 10 24.267 7.774 15.445 1.00 0.00 H new ATOM 0 HA LYS A 10 26.979 7.077 14.832 1.00 0.00 H new ATOM 0 HB2 LYS A 10 24.617 7.327 13.452 1.00 0.00 H new ATOM 0 HB3 LYS A 10 25.519 8.729 12.913 1.00 0.00 H new ATOM 0 HG2 LYS A 10 27.503 7.213 12.455 1.00 0.00 H new ATOM 0 HG3 LYS A 10 26.503 5.836 12.876 1.00 0.00 H new ATOM 0 HD2 LYS A 10 24.890 6.465 11.057 1.00 0.00 H new ATOM 0 HD3 LYS A 10 25.914 7.821 10.628 1.00 0.00 H new ATOM 0 HE2 LYS A 10 27.798 6.239 10.139 1.00 0.00 H new ATOM 0 HE3 LYS A 10 26.766 4.886 10.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 26.808 5.254 8.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 25.246 5.533 8.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 26.246 6.844 8.380 1.00 0.00 H new ATOM 182 N LEU A 11 26.267 10.172 15.501 1.00 0.00 N ATOM 183 CA LEU A 11 26.833 11.494 15.709 1.00 0.00 C ATOM 184 C LEU A 11 27.404 11.582 17.125 1.00 0.00 C ATOM 185 O LEU A 11 27.683 12.673 17.619 1.00 0.00 O ATOM 186 CB LEU A 11 25.796 12.574 15.395 1.00 0.00 C ATOM 187 CG LEU A 11 25.142 12.496 14.015 1.00 0.00 C ATOM 188 CD1 LEU A 11 24.038 13.547 13.870 1.00 0.00 C ATOM 189 CD2 LEU A 11 26.188 12.608 12.904 1.00 0.00 C ATOM 0 H LEU A 11 25.294 10.074 15.791 1.00 0.00 H new ATOM 0 HA LEU A 11 27.660 11.668 15.021 1.00 0.00 H new ATOM 0 HB2 LEU A 11 25.011 12.526 16.150 1.00 0.00 H new ATOM 0 HB3 LEU A 11 26.274 13.548 15.494 1.00 0.00 H new ATOM 0 HG LEU A 11 24.671 11.518 13.916 1.00 0.00 H new ATOM 0 HD11 LEU A 11 23.590 13.469 12.879 1.00 0.00 H new ATOM 0 HD12 LEU A 11 23.274 13.379 14.629 1.00 0.00 H new ATOM 0 HD13 LEU A 11 24.464 14.542 13.999 1.00 0.00 H new ATOM 0 HD21 LEU A 11 25.696 12.549 11.933 1.00 0.00 H new ATOM 0 HD22 LEU A 11 26.709 13.562 12.990 1.00 0.00 H new ATOM 0 HD23 LEU A 11 26.906 11.793 12.996 1.00 0.00 H new ATOM 201 N LYS A 12 27.562 10.419 17.739 1.00 0.00 N ATOM 202 CA LYS A 12 28.408 10.301 18.914 1.00 0.00 C ATOM 203 C LYS A 12 29.469 9.227 18.667 1.00 0.00 C ATOM 204 O LYS A 12 29.934 8.582 19.606 1.00 0.00 O ATOM 205 CB LYS A 12 27.560 10.052 20.163 1.00 0.00 C ATOM 206 CG LYS A 12 26.636 11.239 20.443 1.00 0.00 C ATOM 207 CD LYS A 12 25.836 11.019 21.729 1.00 0.00 C ATOM 208 CE LYS A 12 24.934 12.220 22.025 1.00 0.00 C ATOM 209 NZ LYS A 12 24.198 12.014 23.292 1.00 0.00 N ATOM 0 H LYS A 12 27.118 9.549 17.444 1.00 0.00 H new ATOM 0 HA LYS A 12 28.937 11.236 19.098 1.00 0.00 H new ATOM 0 HB2 LYS A 12 26.966 9.148 20.030 1.00 0.00 H new ATOM 0 HB3 LYS A 12 28.211 9.882 21.021 1.00 0.00 H new ATOM 0 HG2 LYS A 12 27.226 12.151 20.529 1.00 0.00 H new ATOM 0 HG3 LYS A 12 25.953 11.379 19.605 1.00 0.00 H new ATOM 0 HD2 LYS A 12 25.229 10.118 21.635 1.00 0.00 H new ATOM 0 HD3 LYS A 12 26.519 10.858 22.563 1.00 0.00 H new ATOM 0 HE2 LYS A 12 25.535 13.127 22.090 1.00 0.00 H new ATOM 0 HE3 LYS A 12 24.228 12.363 21.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 23.591 12.837 23.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 23.610 11.160 23.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 24.876 11.900 24.073 1.00 0.00 H new ATOM 223 N LYS A 13 29.820 9.067 17.400 1.00 0.00 N ATOM 224 CA LYS A 13 30.834 8.097 17.020 1.00 0.00 C ATOM 225 C LYS A 13 31.654 8.651 15.854 1.00 0.00 C ATOM 226 O LYS A 13 32.877 8.755 15.944 1.00 0.00 O ATOM 227 CB LYS A 13 30.192 6.739 16.730 1.00 0.00 C ATOM 228 CG LYS A 13 31.254 5.694 16.380 1.00 0.00 C ATOM 229 CD LYS A 13 30.625 4.311 16.200 1.00 0.00 C ATOM 230 CE LYS A 13 31.688 3.267 15.850 1.00 0.00 C ATOM 231 NZ LYS A 13 31.071 1.930 15.701 1.00 0.00 N ATOM 0 H LYS A 13 29.420 9.593 16.623 1.00 0.00 H new ATOM 0 HA LYS A 13 31.527 7.928 17.844 1.00 0.00 H new ATOM 0 HB2 LYS A 13 29.624 6.408 17.599 1.00 0.00 H new ATOM 0 HB3 LYS A 13 29.486 6.835 15.905 1.00 0.00 H new ATOM 0 HG2 LYS A 13 31.768 5.986 15.464 1.00 0.00 H new ATOM 0 HG3 LYS A 13 32.005 5.656 17.169 1.00 0.00 H new ATOM 0 HD2 LYS A 13 30.111 4.019 17.116 1.00 0.00 H new ATOM 0 HD3 LYS A 13 29.874 4.349 15.411 1.00 0.00 H new ATOM 0 HE2 LYS A 13 32.191 3.547 14.924 1.00 0.00 H new ATOM 0 HE3 LYS A 13 32.449 3.238 16.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 31.806 1.233 15.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 30.612 1.658 16.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 30.362 1.958 14.941 1.00 0.00 H new ATOM 245 N LEU A 14 30.948 8.995 14.786 1.00 0.00 N ATOM 246 CA LEU A 14 31.574 9.662 13.658 1.00 0.00 C ATOM 247 C LEU A 14 32.088 11.033 14.103 1.00 0.00 C ATOM 248 O LEU A 14 33.228 11.395 13.818 1.00 0.00 O ATOM 249 CB LEU A 14 30.613 9.722 12.470 1.00 0.00 C ATOM 250 CG LEU A 14 31.228 10.125 11.129 1.00 0.00 C ATOM 251 CD1 LEU A 14 32.073 8.988 10.549 1.00 0.00 C ATOM 252 CD2 LEU A 14 30.151 10.595 10.149 1.00 0.00 C ATOM 0 H LEU A 14 29.948 8.824 14.679 1.00 0.00 H new ATOM 0 HA LEU A 14 32.437 9.094 13.311 1.00 0.00 H new ATOM 0 HB2 LEU A 14 30.148 8.743 12.354 1.00 0.00 H new ATOM 0 HB3 LEU A 14 29.816 10.427 12.708 1.00 0.00 H new ATOM 0 HG LEU A 14 31.896 10.969 11.301 1.00 0.00 H new ATOM 0 HD11 LEU A 14 32.499 9.301 9.596 1.00 0.00 H new ATOM 0 HD12 LEU A 14 32.877 8.742 11.242 1.00 0.00 H new ATOM 0 HD13 LEU A 14 31.445 8.110 10.396 1.00 0.00 H new ATOM 0 HD21 LEU A 14 30.616 10.875 9.204 1.00 0.00 H new ATOM 0 HD22 LEU A 14 29.438 9.788 9.977 1.00 0.00 H new ATOM 0 HD23 LEU A 14 29.630 11.457 10.567 1.00 0.00 H new ATOM 264 N ARG A 15 31.222 11.759 14.795 1.00 0.00 N ATOM 265 CA ARG A 15 31.595 13.054 15.337 1.00 0.00 C ATOM 266 C ARG A 15 32.786 12.910 16.286 1.00 0.00 C ATOM 267 O ARG A 15 33.805 13.577 16.115 1.00 0.00 O ATOM 268 CB ARG A 15 30.426 13.694 16.089 1.00 0.00 C ATOM 269 CG ARG A 15 30.278 15.170 15.719 1.00 0.00 C ATOM 270 CD ARG A 15 29.188 15.839 16.558 1.00 0.00 C ATOM 271 NE ARG A 15 29.071 17.268 16.190 1.00 0.00 N ATOM 272 CZ ARG A 15 28.242 18.133 16.791 1.00 0.00 C ATOM 273 NH1 ARG A 15 27.434 17.715 17.775 1.00 0.00 N ATOM 274 NH2 ARG A 15 28.221 19.417 16.407 1.00 0.00 N ATOM 0 H ARG A 15 30.263 11.474 14.993 1.00 0.00 H new ATOM 0 HA ARG A 15 31.869 13.697 14.500 1.00 0.00 H new ATOM 0 HB2 ARG A 15 29.504 13.163 15.855 1.00 0.00 H new ATOM 0 HB3 ARG A 15 30.584 13.599 17.163 1.00 0.00 H new ATOM 0 HG2 ARG A 15 31.227 15.684 15.873 1.00 0.00 H new ATOM 0 HG3 ARG A 15 30.034 15.261 14.661 1.00 0.00 H new ATOM 0 HD2 ARG A 15 28.235 15.335 16.399 1.00 0.00 H new ATOM 0 HD3 ARG A 15 29.425 15.746 17.618 1.00 0.00 H new ATOM 0 HE ARG A 15 29.658 17.616 15.432 1.00 0.00 H new ATOM 0 HH11 ARG A 15 27.450 16.738 18.067 1.00 0.00 H new ATOM 0 HH12 ARG A 15 26.804 18.374 18.232 1.00 0.00 H new ATOM 0 HH21 ARG A 15 28.836 19.735 15.658 1.00 0.00 H new ATOM 0 HH22 ARG A 15 27.590 20.076 16.864 1.00 0.00 H new ATOM 288 N ASN A 16 32.619 12.034 17.266 1.00 0.00 N ATOM 289 CA ASN A 16 33.641 11.841 18.281 1.00 0.00 C ATOM 290 C ASN A 16 34.975 11.532 17.601 1.00 0.00 C ATOM 291 O ASN A 16 36.006 12.101 17.960 1.00 0.00 O ATOM 292 CB ASN A 16 33.294 10.666 19.196 1.00 0.00 C ATOM 293 CG ASN A 16 34.290 10.558 20.352 1.00 0.00 C ATOM 294 OD1 ASN A 16 35.237 9.789 20.319 1.00 0.00 O ATOM 295 ND2 ASN A 16 34.025 11.369 21.372 1.00 0.00 N ATOM 0 H ASN A 16 31.791 11.450 17.379 1.00 0.00 H new ATOM 0 HA ASN A 16 33.704 12.753 18.874 1.00 0.00 H new ATOM 0 HB2 ASN A 16 32.286 10.793 19.591 1.00 0.00 H new ATOM 0 HB3 ASN A 16 33.297 9.740 18.621 1.00 0.00 H new ATOM 0 HD21 ASN A 16 34.632 11.372 22.192 1.00 0.00 H new ATOM 0 HD22 ASN A 16 33.215 11.988 21.334 1.00 0.00 H new ATOM 302 N ALA A 17 34.915 10.633 16.630 1.00 0.00 N ATOM 303 CA ALA A 17 36.119 10.175 15.956 1.00 0.00 C ATOM 304 C ALA A 17 36.744 11.342 15.189 1.00 0.00 C ATOM 305 O ALA A 17 37.959 11.528 15.217 1.00 0.00 O ATOM 306 CB ALA A 17 35.777 8.995 15.046 1.00 0.00 C ATOM 0 H ALA A 17 34.051 10.209 16.293 1.00 0.00 H new ATOM 0 HA ALA A 17 36.855 9.825 16.680 1.00 0.00 H new ATOM 0 HB1 ALA A 17 36.680 8.652 14.541 1.00 0.00 H new ATOM 0 HB2 ALA A 17 35.364 8.182 15.644 1.00 0.00 H new ATOM 0 HB3 ALA A 17 35.043 9.309 14.304 1.00 0.00 H new ATOM 312 N LEU A 18 35.884 12.098 14.523 1.00 0.00 N ATOM 313 CA LEU A 18 36.340 13.219 13.719 1.00 0.00 C ATOM 314 C LEU A 18 37.053 14.230 14.620 1.00 0.00 C ATOM 315 O LEU A 18 38.105 14.755 14.258 1.00 0.00 O ATOM 316 CB LEU A 18 35.177 13.818 12.925 1.00 0.00 C ATOM 317 CG LEU A 18 35.506 15.052 12.081 1.00 0.00 C ATOM 318 CD1 LEU A 18 36.560 14.726 11.022 1.00 0.00 C ATOM 319 CD2 LEU A 18 34.239 15.647 11.464 1.00 0.00 C ATOM 0 H LEU A 18 34.874 11.956 14.524 1.00 0.00 H new ATOM 0 HA LEU A 18 37.064 12.885 12.976 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.778 13.047 12.266 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.383 14.082 13.624 1.00 0.00 H new ATOM 0 HG LEU A 18 35.932 15.811 12.737 1.00 0.00 H new ATOM 0 HD11 LEU A 18 36.776 15.620 10.436 1.00 0.00 H new ATOM 0 HD12 LEU A 18 37.472 14.383 11.510 1.00 0.00 H new ATOM 0 HD13 LEU A 18 36.184 13.943 10.364 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.500 16.522 10.869 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.762 14.904 10.825 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.551 15.939 12.257 1.00 0.00 H new ATOM 331 N LYS A 19 36.454 14.471 15.776 1.00 0.00 N ATOM 332 CA LYS A 19 36.988 15.449 16.708 1.00 0.00 C ATOM 333 C LYS A 19 38.329 14.950 17.250 1.00 0.00 C ATOM 334 O LYS A 19 39.249 15.739 17.462 1.00 0.00 O ATOM 335 CB LYS A 19 35.963 15.767 17.799 1.00 0.00 C ATOM 336 CG LYS A 19 36.451 16.910 18.692 1.00 0.00 C ATOM 337 CD LYS A 19 35.375 17.313 19.702 1.00 0.00 C ATOM 338 CE LYS A 19 35.856 18.466 20.585 1.00 0.00 C ATOM 339 NZ LYS A 19 34.806 18.847 21.556 1.00 0.00 N ATOM 0 H LYS A 19 35.602 14.005 16.089 1.00 0.00 H new ATOM 0 HA LYS A 19 37.180 16.394 16.200 1.00 0.00 H new ATOM 0 HB2 LYS A 19 35.012 16.039 17.341 1.00 0.00 H new ATOM 0 HB3 LYS A 19 35.783 14.879 18.405 1.00 0.00 H new ATOM 0 HG2 LYS A 19 37.354 16.604 19.220 1.00 0.00 H new ATOM 0 HG3 LYS A 19 36.717 17.769 18.076 1.00 0.00 H new ATOM 0 HD2 LYS A 19 34.468 17.608 19.174 1.00 0.00 H new ATOM 0 HD3 LYS A 19 35.117 16.457 20.325 1.00 0.00 H new ATOM 0 HE2 LYS A 19 36.761 18.172 21.116 1.00 0.00 H new ATOM 0 HE3 LYS A 19 36.115 19.324 19.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 35.148 19.631 22.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 33.952 19.147 21.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 34.579 18.031 22.160 1.00 0.00 H new ATOM 353 N LYS A 20 38.398 13.644 17.460 1.00 0.00 N ATOM 354 CA LYS A 20 39.619 13.026 17.947 1.00 0.00 C ATOM 355 C LYS A 20 40.721 13.189 16.899 1.00 0.00 C ATOM 356 O LYS A 20 41.887 13.374 17.242 1.00 0.00 O ATOM 357 CB LYS A 20 39.361 11.573 18.349 1.00 0.00 C ATOM 358 CG LYS A 20 40.515 11.025 19.193 1.00 0.00 C ATOM 359 CD LYS A 20 40.260 9.569 19.590 1.00 0.00 C ATOM 360 CE LYS A 20 41.404 9.027 20.450 1.00 0.00 C ATOM 361 NZ LYS A 20 41.119 7.640 20.878 1.00 0.00 N ATOM 0 H LYS A 20 37.627 12.996 17.301 1.00 0.00 H new ATOM 0 HA LYS A 20 39.964 13.525 18.852 1.00 0.00 H new ATOM 0 HB2 LYS A 20 38.430 11.507 18.913 1.00 0.00 H new ATOM 0 HB3 LYS A 20 39.236 10.961 17.456 1.00 0.00 H new ATOM 0 HG2 LYS A 20 41.446 11.095 18.631 1.00 0.00 H new ATOM 0 HG3 LYS A 20 40.637 11.634 20.089 1.00 0.00 H new ATOM 0 HD2 LYS A 20 39.321 9.497 20.140 1.00 0.00 H new ATOM 0 HD3 LYS A 20 40.152 8.957 18.694 1.00 0.00 H new ATOM 0 HE2 LYS A 20 42.336 9.055 19.885 1.00 0.00 H new ATOM 0 HE3 LYS A 20 41.542 9.663 21.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 41.905 7.288 21.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 40.241 7.622 21.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 41.010 7.034 20.040 1.00 0.00 H new ATOM 375 N LYS A 21 40.311 13.113 15.640 1.00 0.00 N ATOM 376 CA LYS A 21 41.254 13.213 14.539 1.00 0.00 C ATOM 377 C LYS A 21 41.760 14.653 14.436 1.00 0.00 C ATOM 378 O LYS A 21 42.947 14.884 14.206 1.00 0.00 O ATOM 379 CB LYS A 21 40.627 12.688 13.247 1.00 0.00 C ATOM 380 CG LYS A 21 41.216 11.328 12.864 1.00 0.00 C ATOM 381 CD LYS A 21 40.771 10.243 13.845 1.00 0.00 C ATOM 382 CE LYS A 21 41.459 8.911 13.537 1.00 0.00 C ATOM 383 NZ LYS A 21 41.080 7.888 14.537 1.00 0.00 N ATOM 0 H LYS A 21 39.339 12.983 15.359 1.00 0.00 H new ATOM 0 HA LYS A 21 42.123 12.582 14.723 1.00 0.00 H new ATOM 0 HB2 LYS A 21 39.548 12.599 13.373 1.00 0.00 H new ATOM 0 HB3 LYS A 21 40.796 13.402 12.441 1.00 0.00 H new ATOM 0 HG2 LYS A 21 40.901 11.062 11.855 1.00 0.00 H new ATOM 0 HG3 LYS A 21 42.304 11.389 12.853 1.00 0.00 H new ATOM 0 HD2 LYS A 21 41.005 10.551 14.864 1.00 0.00 H new ATOM 0 HD3 LYS A 21 39.689 10.119 13.790 1.00 0.00 H new ATOM 0 HE2 LYS A 21 41.180 8.573 12.539 1.00 0.00 H new ATOM 0 HE3 LYS A 21 42.541 9.045 13.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 41.370 6.948 14.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 41.554 8.093 15.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 40.049 7.903 14.676 1.00 0.00 H new ATOM 397 N LEU A 22 40.835 15.586 14.611 1.00 0.00 N ATOM 398 CA LEU A 22 41.160 16.996 14.479 1.00 0.00 C ATOM 399 C LEU A 22 42.052 17.421 15.647 1.00 0.00 C ATOM 400 O LEU A 22 42.983 18.205 15.469 1.00 0.00 O ATOM 401 CB LEU A 22 39.883 17.829 14.346 1.00 0.00 C ATOM 402 CG LEU A 22 39.100 17.653 13.044 1.00 0.00 C ATOM 403 CD1 LEU A 22 37.668 18.169 13.191 1.00 0.00 C ATOM 404 CD2 LEU A 22 39.830 18.311 11.872 1.00 0.00 C ATOM 0 H LEU A 22 39.861 15.393 14.843 1.00 0.00 H new ATOM 0 HA LEU A 22 41.726 17.173 13.564 1.00 0.00 H new ATOM 0 HB2 LEU A 22 39.224 17.583 15.179 1.00 0.00 H new ATOM 0 HB3 LEU A 22 40.147 18.882 14.448 1.00 0.00 H new ATOM 0 HG LEU A 22 39.036 16.587 12.825 1.00 0.00 H new ATOM 0 HD11 LEU A 22 37.134 18.032 12.251 1.00 0.00 H new ATOM 0 HD12 LEU A 22 37.161 17.615 13.981 1.00 0.00 H new ATOM 0 HD13 LEU A 22 37.687 19.229 13.446 1.00 0.00 H new ATOM 0 HD21 LEU A 22 39.252 18.171 10.959 1.00 0.00 H new ATOM 0 HD22 LEU A 22 39.946 19.377 12.068 1.00 0.00 H new ATOM 0 HD23 LEU A 22 40.813 17.855 11.753 1.00 0.00 H new ATOM 416 N LYS A 23 41.737 16.885 16.817 1.00 0.00 N ATOM 417 CA LYS A 23 42.399 17.310 18.038 1.00 0.00 C ATOM 418 C LYS A 23 43.722 16.555 18.186 1.00 0.00 C ATOM 419 O LYS A 23 44.793 17.158 18.143 1.00 0.00 O ATOM 420 CB LYS A 23 41.464 17.152 19.239 1.00 0.00 C ATOM 421 CG LYS A 23 42.122 17.672 20.518 1.00 0.00 C ATOM 422 CD LYS A 23 41.171 17.552 21.712 1.00 0.00 C ATOM 423 CE LYS A 23 41.839 18.044 22.996 1.00 0.00 C ATOM 424 NZ LYS A 23 40.916 17.909 24.145 1.00 0.00 N ATOM 0 H LYS A 23 41.031 16.160 16.945 1.00 0.00 H new ATOM 0 HA LYS A 23 42.641 18.372 17.989 1.00 0.00 H new ATOM 0 HB2 LYS A 23 40.537 17.695 19.056 1.00 0.00 H new ATOM 0 HB3 LYS A 23 41.200 16.102 19.363 1.00 0.00 H new ATOM 0 HG2 LYS A 23 43.034 17.109 20.717 1.00 0.00 H new ATOM 0 HG3 LYS A 23 42.413 18.714 20.384 1.00 0.00 H new ATOM 0 HD2 LYS A 23 40.268 18.132 21.522 1.00 0.00 H new ATOM 0 HD3 LYS A 23 40.863 16.514 21.833 1.00 0.00 H new ATOM 0 HE2 LYS A 23 42.748 17.472 23.183 1.00 0.00 H new ATOM 0 HE3 LYS A 23 42.137 19.086 22.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 41.385 18.248 25.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 40.061 18.474 23.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 40.652 16.910 24.263 1.00 0.00 H new ATOM 438 N GLY A 24 43.603 15.246 18.357 1.00 0.00 N ATOM 439 CA GLY A 24 44.731 14.444 18.801 1.00 0.00 C ATOM 440 C GLY A 24 45.407 13.747 17.619 1.00 0.00 C ATOM 441 O GLY A 24 46.573 14.007 17.325 1.00 0.00 O ATOM 0 H GLY A 24 42.743 14.721 18.196 1.00 0.00 H new ATOM 0 HA2 GLY A 24 45.453 15.079 19.315 1.00 0.00 H new ATOM 0 HA3 GLY A 24 44.391 13.699 19.521 1.00 0.00 H new ATOM 445 N GLU A 25 44.646 12.876 16.973 1.00 0.00 N ATOM 446 CA GLU A 25 45.216 11.972 15.988 1.00 0.00 C ATOM 447 C GLU A 25 45.284 12.651 14.620 1.00 0.00 C ATOM 448 O GLU A 25 44.603 12.237 13.683 1.00 0.00 O ATOM 449 CB GLU A 25 44.418 10.668 15.915 1.00 0.00 C ATOM 450 CG GLU A 25 44.398 9.960 17.271 1.00 0.00 C ATOM 451 CD GLU A 25 43.706 8.599 17.169 1.00 0.00 C ATOM 452 OE1 GLU A 25 42.479 8.602 16.928 1.00 0.00 O ATOM 453 OE2 GLU A 25 44.420 7.586 17.334 1.00 0.00 O ATOM 0 H GLU A 25 43.640 12.777 17.112 1.00 0.00 H new ATOM 0 HA GLU A 25 46.231 11.722 16.297 1.00 0.00 H new ATOM 0 HB2 GLU A 25 43.397 10.880 15.596 1.00 0.00 H new ATOM 0 HB3 GLU A 25 44.857 10.011 15.164 1.00 0.00 H new ATOM 0 HG2 GLU A 25 45.418 9.827 17.631 1.00 0.00 H new ATOM 0 HG3 GLU A 25 43.880 10.581 18.002 1.00 0.00 H new ATOM 460 N LYS A 26 46.111 13.683 14.548 1.00 0.00 N ATOM 461 CA LYS A 26 46.303 14.403 13.299 1.00 0.00 C ATOM 462 C LYS A 26 46.957 13.472 12.275 1.00 0.00 C ATOM 463 O LYS A 26 46.452 13.327 11.187 1.00 0.00 O ATOM 464 CB LYS A 26 47.083 15.696 13.541 1.00 0.00 C ATOM 465 CG LYS A 26 46.234 16.714 14.306 1.00 0.00 C ATOM 466 CD LYS A 26 47.025 17.995 14.577 1.00 0.00 C ATOM 467 CE LYS A 26 46.146 19.048 15.255 1.00 0.00 C ATOM 468 NZ LYS A 26 46.929 20.274 15.533 1.00 0.00 N ATOM 469 OXT LYS A 26 48.041 12.903 12.690 1.00 0.00 O ATOM 0 H LYS A 26 46.656 14.038 15.333 1.00 0.00 H new ATOM 0 HA LYS A 26 45.343 14.710 12.884 1.00 0.00 H new ATOM 0 HB2 LYS A 26 47.990 15.478 14.104 1.00 0.00 H new ATOM 0 HB3 LYS A 26 47.395 16.121 12.587 1.00 0.00 H new ATOM 0 HG2 LYS A 26 45.338 16.950 13.732 1.00 0.00 H new ATOM 0 HG3 LYS A 26 45.903 16.281 15.250 1.00 0.00 H new ATOM 0 HD2 LYS A 26 47.883 17.770 15.210 1.00 0.00 H new ATOM 0 HD3 LYS A 26 47.416 18.391 13.640 1.00 0.00 H new ATOM 0 HE2 LYS A 26 45.297 19.289 14.615 1.00 0.00 H new ATOM 0 HE3 LYS A 26 45.741 18.649 16.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 46.318 20.979 15.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 47.725 20.043 16.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 47.294 20.663 14.640 1.00 0.00 H new TER 483 LYS A 26