USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=6 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+ 139:sc= 0.0474 (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 -101:sc= 0.98 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+ 177:sc= 0 (180deg=-0.00593) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -172:sc= 0.973 (180deg=0.913) USER MOD Single : A 23 LYS NZ :NH3+ -166:sc= 0.769 (180deg=0.647) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 12.956 -0.044 10.049 1.00 0.00 N ATOM 2 CA SER A 1 13.035 1.215 9.328 1.00 0.00 C ATOM 3 C SER A 1 14.456 1.777 9.412 1.00 0.00 C ATOM 4 O SER A 1 15.137 1.605 10.423 1.00 0.00 O ATOM 5 CB SER A 1 12.030 2.228 9.876 1.00 0.00 C ATOM 6 OG SER A 1 10.691 1.747 9.801 1.00 0.00 O ATOM 0 H1 SER A 1 12.064 -0.084 10.582 1.00 0.00 H new ATOM 0 H2 SER A 1 12.991 -0.834 9.373 1.00 0.00 H new ATOM 0 H3 SER A 1 13.756 -0.117 10.709 1.00 0.00 H new ATOM 0 HA SER A 1 12.786 1.027 8.284 1.00 0.00 H new ATOM 0 HB2 SER A 1 12.275 2.457 10.913 1.00 0.00 H new ATOM 0 HB3 SER A 1 12.112 3.159 9.316 1.00 0.00 H new ATOM 0 HG SER A 1 10.080 2.423 10.162 1.00 0.00 H new ATOM 12 N MET A 2 14.862 2.439 8.338 1.00 0.00 N ATOM 13 CA MET A 2 16.195 3.013 8.273 1.00 0.00 C ATOM 14 C MET A 2 16.277 4.303 9.091 1.00 0.00 C ATOM 15 O MET A 2 15.255 4.923 9.384 1.00 0.00 O ATOM 16 CB MET A 2 16.551 3.310 6.815 1.00 0.00 C ATOM 17 CG MET A 2 16.692 2.016 6.010 1.00 0.00 C ATOM 18 SD MET A 2 17.228 2.385 4.348 1.00 0.00 S ATOM 19 CE MET A 2 17.304 0.734 3.673 1.00 0.00 C ATOM 0 H MET A 2 14.291 2.590 7.506 1.00 0.00 H new ATOM 0 HA MET A 2 16.901 2.295 8.691 1.00 0.00 H new ATOM 0 HB2 MET A 2 15.779 3.938 6.369 1.00 0.00 H new ATOM 0 HB3 MET A 2 17.484 3.873 6.772 1.00 0.00 H new ATOM 0 HG2 MET A 2 17.410 1.354 6.494 1.00 0.00 H new ATOM 0 HG3 MET A 2 15.739 1.488 5.985 1.00 0.00 H new ATOM 0 HE1 MET A 2 17.625 0.781 2.632 1.00 0.00 H new ATOM 0 HE2 MET A 2 18.015 0.139 4.246 1.00 0.00 H new ATOM 0 HE3 MET A 2 16.318 0.273 3.728 1.00 0.00 H new ATOM 29 N TRP A 3 17.502 4.670 9.438 1.00 0.00 N ATOM 30 CA TRP A 3 17.732 5.881 10.207 1.00 0.00 C ATOM 31 C TRP A 3 16.945 5.765 11.514 1.00 0.00 C ATOM 32 O TRP A 3 16.015 6.534 11.753 1.00 0.00 O ATOM 33 CB TRP A 3 17.363 7.124 9.395 1.00 0.00 C ATOM 34 CG TRP A 3 17.495 6.941 7.882 1.00 0.00 C ATOM 35 CD1 TRP A 3 16.581 7.198 6.937 1.00 0.00 C ATOM 36 CD2 TRP A 3 18.652 6.449 7.174 1.00 0.00 C ATOM 37 NE1 TRP A 3 17.060 6.908 5.676 1.00 0.00 N ATOM 38 CE2 TRP A 3 18.361 6.438 5.824 1.00 0.00 C ATOM 39 CE3 TRP A 3 19.903 6.027 7.656 1.00 0.00 C ATOM 40 CZ2 TRP A 3 19.269 6.014 4.848 1.00 0.00 C ATOM 41 CZ3 TRP A 3 20.800 5.606 6.667 1.00 0.00 C ATOM 42 CH2 TRP A 3 20.522 5.589 5.305 1.00 0.00 C ATOM 0 H TRP A 3 18.346 4.149 9.200 1.00 0.00 H new ATOM 0 HA TRP A 3 18.790 5.993 10.445 1.00 0.00 H new ATOM 0 HB2 TRP A 3 16.336 7.406 9.628 1.00 0.00 H new ATOM 0 HB3 TRP A 3 18.000 7.952 9.707 1.00 0.00 H new ATOM 0 HD1 TRP A 3 15.592 7.584 7.137 1.00 0.00 H new ATOM 0 HE1 TRP A 3 16.554 7.018 4.797 1.00 0.00 H new ATOM 0 HE3 TRP A 3 20.153 6.027 8.707 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 19.017 6.015 3.798 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 21.776 5.271 6.984 1.00 0.00 H new ATOM 0 HH2 TRP A 3 21.269 5.250 4.603 1.00 0.00 H new ATOM 53 N SER A 4 17.349 4.800 12.328 1.00 0.00 N ATOM 54 CA SER A 4 16.722 4.601 13.622 1.00 0.00 C ATOM 55 C SER A 4 17.659 3.819 14.544 1.00 0.00 C ATOM 56 O SER A 4 18.505 3.059 14.075 1.00 0.00 O ATOM 57 CB SER A 4 15.385 3.869 13.480 1.00 0.00 C ATOM 58 OG SER A 4 15.549 2.557 12.951 1.00 0.00 O ATOM 0 H SER A 4 18.104 4.148 12.115 1.00 0.00 H new ATOM 0 HA SER A 4 16.525 5.580 14.060 1.00 0.00 H new ATOM 0 HB2 SER A 4 14.899 3.809 14.454 1.00 0.00 H new ATOM 0 HB3 SER A 4 14.725 4.442 12.829 1.00 0.00 H new ATOM 0 HG SER A 4 15.328 2.559 11.996 1.00 0.00 H new ATOM 64 N GLY A 5 17.479 4.033 15.839 1.00 0.00 N ATOM 65 CA GLY A 5 18.314 3.376 16.830 1.00 0.00 C ATOM 66 C GLY A 5 19.759 3.871 16.744 1.00 0.00 C ATOM 67 O GLY A 5 20.089 4.929 17.279 1.00 0.00 O ATOM 0 H GLY A 5 16.767 4.653 16.225 1.00 0.00 H new ATOM 0 HA2 GLY A 5 17.919 3.567 17.828 1.00 0.00 H new ATOM 0 HA3 GLY A 5 18.286 2.297 16.677 1.00 0.00 H new ATOM 71 N MET A 6 20.581 3.084 16.067 1.00 0.00 N ATOM 72 CA MET A 6 21.960 3.474 15.825 1.00 0.00 C ATOM 73 C MET A 6 22.048 4.521 14.713 1.00 0.00 C ATOM 74 O MET A 6 22.378 4.195 13.573 1.00 0.00 O ATOM 75 CB MET A 6 22.778 2.242 15.431 1.00 0.00 C ATOM 76 CG MET A 6 24.278 2.537 15.488 1.00 0.00 C ATOM 77 SD MET A 6 24.825 2.596 17.186 1.00 0.00 S ATOM 78 CE MET A 6 26.526 3.082 16.947 1.00 0.00 C ATOM 0 H MET A 6 20.319 2.178 15.678 1.00 0.00 H new ATOM 0 HA MET A 6 22.360 3.910 16.741 1.00 0.00 H new ATOM 0 HB2 MET A 6 22.541 1.415 16.100 1.00 0.00 H new ATOM 0 HB3 MET A 6 22.504 1.926 14.424 1.00 0.00 H new ATOM 0 HG2 MET A 6 24.829 1.768 14.946 1.00 0.00 H new ATOM 0 HG3 MET A 6 24.489 3.487 14.996 1.00 0.00 H new ATOM 0 HE1 MET A 6 27.020 3.166 17.915 1.00 0.00 H new ATOM 0 HE2 MET A 6 27.037 2.332 16.343 1.00 0.00 H new ATOM 0 HE3 MET A 6 26.561 4.045 16.437 1.00 0.00 H new ATOM 88 N TRP A 7 21.744 5.757 15.083 1.00 0.00 N ATOM 89 CA TRP A 7 21.797 6.855 14.133 1.00 0.00 C ATOM 90 C TRP A 7 22.350 8.083 14.861 1.00 0.00 C ATOM 91 O TRP A 7 23.367 8.642 14.456 1.00 0.00 O ATOM 92 CB TRP A 7 20.424 7.102 13.504 1.00 0.00 C ATOM 93 CG TRP A 7 20.401 8.246 12.488 1.00 0.00 C ATOM 94 CD1 TRP A 7 21.425 8.741 11.780 1.00 0.00 C ATOM 95 CD2 TRP A 7 19.250 9.021 12.092 1.00 0.00 C ATOM 96 NE1 TRP A 7 21.021 9.774 10.961 1.00 0.00 N ATOM 97 CE2 TRP A 7 19.656 9.950 11.156 1.00 0.00 C ATOM 98 CE3 TRP A 7 17.910 8.940 12.510 1.00 0.00 C ATOM 99 CZ2 TRP A 7 18.784 10.869 10.560 1.00 0.00 C ATOM 100 CZ3 TRP A 7 17.052 9.865 11.905 1.00 0.00 C ATOM 101 CH2 TRP A 7 17.445 10.807 10.962 1.00 0.00 C ATOM 0 H TRP A 7 21.461 6.022 16.026 1.00 0.00 H new ATOM 0 HA TRP A 7 22.460 6.614 13.302 1.00 0.00 H new ATOM 0 HB2 TRP A 7 20.091 6.187 13.013 1.00 0.00 H new ATOM 0 HB3 TRP A 7 19.707 7.319 14.296 1.00 0.00 H new ATOM 0 HD1 TRP A 7 22.440 8.377 11.843 1.00 0.00 H new ATOM 0 HE1 TRP A 7 21.615 10.310 10.328 1.00 0.00 H new ATOM 0 HE3 TRP A 7 17.570 8.221 13.240 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 19.126 11.587 9.829 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 16.011 9.845 12.191 1.00 0.00 H new ATOM 0 HH2 TRP A 7 16.720 11.488 10.541 1.00 0.00 H new ATOM 112 N ARG A 8 21.654 8.465 15.921 1.00 0.00 N ATOM 113 CA ARG A 8 22.132 9.531 16.785 1.00 0.00 C ATOM 114 C ARG A 8 23.442 9.119 17.460 1.00 0.00 C ATOM 115 O ARG A 8 24.335 9.945 17.649 1.00 0.00 O ATOM 116 CB ARG A 8 21.100 9.875 17.860 1.00 0.00 C ATOM 117 CG ARG A 8 19.886 10.579 17.250 1.00 0.00 C ATOM 118 CD ARG A 8 18.862 10.939 18.326 1.00 0.00 C ATOM 119 NE ARG A 8 17.709 11.638 17.715 1.00 0.00 N ATOM 120 CZ ARG A 8 16.646 12.077 18.403 1.00 0.00 C ATOM 121 NH1 ARG A 8 16.583 11.895 19.729 1.00 0.00 N ATOM 122 NH2 ARG A 8 15.645 12.698 17.764 1.00 0.00 N ATOM 0 H ARG A 8 20.763 8.056 16.201 1.00 0.00 H new ATOM 0 HA ARG A 8 22.299 10.411 16.164 1.00 0.00 H new ATOM 0 HB2 ARG A 8 20.780 8.964 18.367 1.00 0.00 H new ATOM 0 HB3 ARG A 8 21.556 10.516 18.614 1.00 0.00 H new ATOM 0 HG2 ARG A 8 20.208 11.483 16.732 1.00 0.00 H new ATOM 0 HG3 ARG A 8 19.423 9.932 16.505 1.00 0.00 H new ATOM 0 HD2 ARG A 8 18.523 10.036 18.833 1.00 0.00 H new ATOM 0 HD3 ARG A 8 19.324 11.574 19.081 1.00 0.00 H new ATOM 0 HE ARG A 8 17.725 11.795 16.707 1.00 0.00 H new ATOM 0 HH11 ARG A 8 17.345 11.422 20.216 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.774 12.229 20.252 1.00 0.00 H new ATOM 0 HH21 ARG A 8 15.692 12.836 16.755 1.00 0.00 H new ATOM 0 HH22 ARG A 8 14.836 13.032 18.287 1.00 0.00 H new ATOM 136 N ARG A 9 23.517 7.842 17.805 1.00 0.00 N ATOM 137 CA ARG A 9 24.725 7.296 18.399 1.00 0.00 C ATOM 138 C ARG A 9 25.842 7.217 17.355 1.00 0.00 C ATOM 139 O ARG A 9 27.019 7.336 17.690 1.00 0.00 O ATOM 140 CB ARG A 9 24.475 5.901 18.975 1.00 0.00 C ATOM 141 CG ARG A 9 23.552 5.969 20.193 1.00 0.00 C ATOM 142 CD ARG A 9 23.303 4.574 20.771 1.00 0.00 C ATOM 143 NE ARG A 9 22.387 4.662 21.929 1.00 0.00 N ATOM 144 CZ ARG A 9 21.966 3.604 22.636 1.00 0.00 C ATOM 145 NH1 ARG A 9 22.383 2.372 22.312 1.00 0.00 N ATOM 146 NH2 ARG A 9 21.127 3.776 23.666 1.00 0.00 N ATOM 0 H ARG A 9 22.760 7.169 17.684 1.00 0.00 H new ATOM 0 HA ARG A 9 25.026 7.962 19.208 1.00 0.00 H new ATOM 0 HB2 ARG A 9 24.030 5.263 18.212 1.00 0.00 H new ATOM 0 HB3 ARG A 9 25.424 5.445 19.258 1.00 0.00 H new ATOM 0 HG2 ARG A 9 23.997 6.608 20.956 1.00 0.00 H new ATOM 0 HG3 ARG A 9 22.603 6.424 19.910 1.00 0.00 H new ATOM 0 HD2 ARG A 9 22.875 3.926 20.007 1.00 0.00 H new ATOM 0 HD3 ARG A 9 24.248 4.124 21.077 1.00 0.00 H new ATOM 0 HE ARG A 9 22.055 5.586 22.207 1.00 0.00 H new ATOM 0 HH11 ARG A 9 23.021 2.239 21.527 1.00 0.00 H new ATOM 0 HH12 ARG A 9 22.062 1.567 22.850 1.00 0.00 H new ATOM 0 HH21 ARG A 9 20.808 4.713 23.913 1.00 0.00 H new ATOM 0 HH22 ARG A 9 20.807 2.970 24.203 1.00 0.00 H new ATOM 160 N LYS A 10 25.432 7.016 16.112 1.00 0.00 N ATOM 161 CA LYS A 10 26.381 6.935 15.015 1.00 0.00 C ATOM 162 C LYS A 10 26.931 8.332 14.718 1.00 0.00 C ATOM 163 O LYS A 10 28.105 8.483 14.384 1.00 0.00 O ATOM 164 CB LYS A 10 25.742 6.256 13.803 1.00 0.00 C ATOM 165 CG LYS A 10 26.691 5.224 13.189 1.00 0.00 C ATOM 166 CD LYS A 10 26.063 4.565 11.958 1.00 0.00 C ATOM 167 CE LYS A 10 27.018 3.544 11.337 1.00 0.00 C ATOM 168 NZ LYS A 10 26.386 2.888 10.169 1.00 0.00 N ATOM 0 H LYS A 10 24.455 6.907 15.840 1.00 0.00 H new ATOM 0 HA LYS A 10 27.230 6.309 15.291 1.00 0.00 H new ATOM 0 HB2 LYS A 10 24.814 5.769 14.102 1.00 0.00 H new ATOM 0 HB3 LYS A 10 25.482 7.006 13.056 1.00 0.00 H new ATOM 0 HG2 LYS A 10 27.627 5.707 12.909 1.00 0.00 H new ATOM 0 HG3 LYS A 10 26.934 4.462 13.930 1.00 0.00 H new ATOM 0 HD2 LYS A 10 25.132 4.073 12.239 1.00 0.00 H new ATOM 0 HD3 LYS A 10 25.811 5.328 11.221 1.00 0.00 H new ATOM 0 HE2 LYS A 10 27.939 4.039 11.030 1.00 0.00 H new ATOM 0 HE3 LYS A 10 27.291 2.794 12.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 27.047 2.198 9.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 25.519 2.400 10.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 26.147 3.605 9.455 1.00 0.00 H new ATOM 182 N LEU A 11 26.056 9.318 14.849 1.00 0.00 N ATOM 183 CA LEU A 11 26.445 10.700 14.623 1.00 0.00 C ATOM 184 C LEU A 11 27.317 11.177 15.786 1.00 0.00 C ATOM 185 O LEU A 11 28.210 12.002 15.600 1.00 0.00 O ATOM 186 CB LEU A 11 25.211 11.572 14.382 1.00 0.00 C ATOM 187 CG LEU A 11 24.477 11.343 13.059 1.00 0.00 C ATOM 188 CD1 LEU A 11 23.047 11.884 13.126 1.00 0.00 C ATOM 189 CD2 LEU A 11 25.261 11.938 11.888 1.00 0.00 C ATOM 0 H LEU A 11 25.078 9.187 15.109 1.00 0.00 H new ATOM 0 HA LEU A 11 27.047 10.783 13.718 1.00 0.00 H new ATOM 0 HB2 LEU A 11 24.508 11.406 15.198 1.00 0.00 H new ATOM 0 HB3 LEU A 11 25.514 12.618 14.430 1.00 0.00 H new ATOM 0 HG LEU A 11 24.407 10.269 12.887 1.00 0.00 H new ATOM 0 HD11 LEU A 11 22.547 11.709 12.174 1.00 0.00 H new ATOM 0 HD12 LEU A 11 22.502 11.375 13.921 1.00 0.00 H new ATOM 0 HD13 LEU A 11 23.072 12.954 13.331 1.00 0.00 H new ATOM 0 HD21 LEU A 11 24.718 11.762 10.960 1.00 0.00 H new ATOM 0 HD22 LEU A 11 25.383 13.011 12.039 1.00 0.00 H new ATOM 0 HD23 LEU A 11 26.242 11.466 11.830 1.00 0.00 H new ATOM 201 N LYS A 12 27.028 10.635 16.961 1.00 0.00 N ATOM 202 CA LYS A 12 27.833 10.924 18.135 1.00 0.00 C ATOM 203 C LYS A 12 29.227 10.318 17.955 1.00 0.00 C ATOM 204 O LYS A 12 30.228 10.941 18.302 1.00 0.00 O ATOM 205 CB LYS A 12 27.118 10.452 19.403 1.00 0.00 C ATOM 206 CG LYS A 12 27.893 10.867 20.656 1.00 0.00 C ATOM 207 CD LYS A 12 27.144 10.458 21.926 1.00 0.00 C ATOM 208 CE LYS A 12 27.925 10.860 23.178 1.00 0.00 C ATOM 209 NZ LYS A 12 27.189 10.460 24.399 1.00 0.00 N ATOM 0 H LYS A 12 26.248 9.998 17.124 1.00 0.00 H new ATOM 0 HA LYS A 12 27.965 12.000 18.251 1.00 0.00 H new ATOM 0 HB2 LYS A 12 26.113 10.873 19.436 1.00 0.00 H new ATOM 0 HB3 LYS A 12 27.009 9.368 19.381 1.00 0.00 H new ATOM 0 HG2 LYS A 12 28.880 10.405 20.647 1.00 0.00 H new ATOM 0 HG3 LYS A 12 28.047 11.946 20.652 1.00 0.00 H new ATOM 0 HD2 LYS A 12 26.161 10.929 21.940 1.00 0.00 H new ATOM 0 HD3 LYS A 12 26.981 9.380 21.925 1.00 0.00 H new ATOM 0 HE2 LYS A 12 28.908 10.389 23.168 1.00 0.00 H new ATOM 0 HE3 LYS A 12 28.088 11.938 23.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 27.733 10.740 25.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 26.261 10.930 24.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 27.055 9.429 24.401 1.00 0.00 H new ATOM 223 N LYS A 13 29.246 9.110 17.410 1.00 0.00 N ATOM 224 CA LYS A 13 30.501 8.422 17.160 1.00 0.00 C ATOM 225 C LYS A 13 31.299 9.191 16.106 1.00 0.00 C ATOM 226 O LYS A 13 32.515 9.334 16.225 1.00 0.00 O ATOM 227 CB LYS A 13 30.246 6.959 16.791 1.00 0.00 C ATOM 228 CG LYS A 13 31.562 6.195 16.632 1.00 0.00 C ATOM 229 CD LYS A 13 31.305 4.714 16.348 1.00 0.00 C ATOM 230 CE LYS A 13 32.622 3.952 16.182 1.00 0.00 C ATOM 231 NZ LYS A 13 32.362 2.521 15.911 1.00 0.00 N ATOM 0 H LYS A 13 28.412 8.591 17.135 1.00 0.00 H new ATOM 0 HA LYS A 13 31.108 8.398 18.065 1.00 0.00 H new ATOM 0 HB2 LYS A 13 29.638 6.486 17.563 1.00 0.00 H new ATOM 0 HB3 LYS A 13 29.678 6.908 15.862 1.00 0.00 H new ATOM 0 HG2 LYS A 13 32.143 6.630 15.818 1.00 0.00 H new ATOM 0 HG3 LYS A 13 32.158 6.297 17.539 1.00 0.00 H new ATOM 0 HD2 LYS A 13 30.729 4.278 17.164 1.00 0.00 H new ATOM 0 HD3 LYS A 13 30.705 4.612 15.444 1.00 0.00 H new ATOM 0 HE2 LYS A 13 33.198 4.384 15.364 1.00 0.00 H new ATOM 0 HE3 LYS A 13 33.224 4.054 17.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 33.266 2.019 15.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 31.831 2.108 16.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 31.806 2.429 15.037 1.00 0.00 H new ATOM 245 N LEU A 14 30.582 9.668 15.098 1.00 0.00 N ATOM 246 CA LEU A 14 31.205 10.438 14.036 1.00 0.00 C ATOM 247 C LEU A 14 31.843 11.695 14.631 1.00 0.00 C ATOM 248 O LEU A 14 33.013 11.981 14.378 1.00 0.00 O ATOM 249 CB LEU A 14 30.196 10.729 12.923 1.00 0.00 C ATOM 250 CG LEU A 14 30.758 11.397 11.666 1.00 0.00 C ATOM 251 CD1 LEU A 14 31.704 10.454 10.920 1.00 0.00 C ATOM 252 CD2 LEU A 14 29.631 11.908 10.766 1.00 0.00 C ATOM 0 H LEU A 14 29.576 9.536 14.995 1.00 0.00 H new ATOM 0 HA LEU A 14 32.005 9.864 13.568 1.00 0.00 H new ATOM 0 HB2 LEU A 14 29.725 9.790 12.632 1.00 0.00 H new ATOM 0 HB3 LEU A 14 29.411 11.367 13.329 1.00 0.00 H new ATOM 0 HG LEU A 14 31.343 12.264 11.973 1.00 0.00 H new ATOM 0 HD11 LEU A 14 32.089 10.953 10.031 1.00 0.00 H new ATOM 0 HD12 LEU A 14 32.534 10.181 11.571 1.00 0.00 H new ATOM 0 HD13 LEU A 14 31.163 9.555 10.625 1.00 0.00 H new ATOM 0 HD21 LEU A 14 30.058 12.378 9.880 1.00 0.00 H new ATOM 0 HD22 LEU A 14 28.999 11.073 10.465 1.00 0.00 H new ATOM 0 HD23 LEU A 14 29.032 12.638 11.311 1.00 0.00 H new ATOM 264 N ARG A 15 31.047 12.414 15.408 1.00 0.00 N ATOM 265 CA ARG A 15 31.528 13.616 16.066 1.00 0.00 C ATOM 266 C ARG A 15 32.800 13.314 16.861 1.00 0.00 C ATOM 267 O ARG A 15 33.828 13.960 16.665 1.00 0.00 O ATOM 268 CB ARG A 15 30.470 14.190 17.010 1.00 0.00 C ATOM 269 CG ARG A 15 29.647 15.277 16.314 1.00 0.00 C ATOM 270 CD ARG A 15 28.548 15.807 17.237 1.00 0.00 C ATOM 271 NE ARG A 15 27.772 16.862 16.547 1.00 0.00 N ATOM 272 CZ ARG A 15 26.751 17.529 17.102 1.00 0.00 C ATOM 273 NH1 ARG A 15 26.368 17.246 18.355 1.00 0.00 N ATOM 274 NH2 ARG A 15 26.114 18.479 16.405 1.00 0.00 N ATOM 0 H ARG A 15 30.071 12.187 15.597 1.00 0.00 H new ATOM 0 HA ARG A 15 31.745 14.352 15.292 1.00 0.00 H new ATOM 0 HB2 ARG A 15 29.811 13.392 17.352 1.00 0.00 H new ATOM 0 HB3 ARG A 15 30.953 14.605 17.895 1.00 0.00 H new ATOM 0 HG2 ARG A 15 30.300 16.096 16.013 1.00 0.00 H new ATOM 0 HG3 ARG A 15 29.201 14.874 15.405 1.00 0.00 H new ATOM 0 HD2 ARG A 15 27.887 14.993 17.533 1.00 0.00 H new ATOM 0 HD3 ARG A 15 28.990 16.207 18.150 1.00 0.00 H new ATOM 0 HE ARG A 15 28.031 17.096 15.589 1.00 0.00 H new ATOM 0 HH11 ARG A 15 26.854 16.523 18.886 1.00 0.00 H new ATOM 0 HH12 ARG A 15 25.591 17.754 18.778 1.00 0.00 H new ATOM 0 HH21 ARG A 15 26.406 18.695 15.452 1.00 0.00 H new ATOM 0 HH22 ARG A 15 25.337 18.987 16.827 1.00 0.00 H new ATOM 288 N ASN A 16 32.688 12.330 17.742 1.00 0.00 N ATOM 289 CA ASN A 16 33.791 11.986 18.624 1.00 0.00 C ATOM 290 C ASN A 16 35.034 11.686 17.784 1.00 0.00 C ATOM 291 O ASN A 16 36.124 12.169 18.088 1.00 0.00 O ATOM 292 CB ASN A 16 33.467 10.740 19.450 1.00 0.00 C ATOM 293 CG ASN A 16 34.573 10.456 20.470 1.00 0.00 C ATOM 294 OD1 ASN A 16 35.451 9.637 20.258 1.00 0.00 O ATOM 295 ND2 ASN A 16 34.479 11.176 21.584 1.00 0.00 N ATOM 0 H ASN A 16 31.851 11.760 17.864 1.00 0.00 H new ATOM 0 HA ASN A 16 33.963 12.828 19.294 1.00 0.00 H new ATOM 0 HB2 ASN A 16 32.517 10.879 19.967 1.00 0.00 H new ATOM 0 HB3 ASN A 16 33.348 9.882 18.789 1.00 0.00 H new ATOM 0 HD21 ASN A 16 35.169 11.059 22.326 1.00 0.00 H new ATOM 0 HD22 ASN A 16 33.717 11.845 21.696 1.00 0.00 H new ATOM 302 N ALA A 17 34.830 10.891 16.744 1.00 0.00 N ATOM 303 CA ALA A 17 35.938 10.433 15.922 1.00 0.00 C ATOM 304 C ALA A 17 36.565 11.631 15.207 1.00 0.00 C ATOM 305 O ALA A 17 37.784 11.708 15.069 1.00 0.00 O ATOM 306 CB ALA A 17 35.441 9.364 14.946 1.00 0.00 C ATOM 0 H ALA A 17 33.914 10.552 16.451 1.00 0.00 H new ATOM 0 HA ALA A 17 36.712 9.976 16.539 1.00 0.00 H new ATOM 0 HB1 ALA A 17 36.271 9.020 14.329 1.00 0.00 H new ATOM 0 HB2 ALA A 17 35.032 8.523 15.505 1.00 0.00 H new ATOM 0 HB3 ALA A 17 34.665 9.787 14.307 1.00 0.00 H new ATOM 312 N LEU A 18 35.701 12.536 14.769 1.00 0.00 N ATOM 313 CA LEU A 18 36.152 13.707 14.035 1.00 0.00 C ATOM 314 C LEU A 18 37.013 14.577 14.951 1.00 0.00 C ATOM 315 O LEU A 18 38.065 15.065 14.540 1.00 0.00 O ATOM 316 CB LEU A 18 34.960 14.447 13.424 1.00 0.00 C ATOM 317 CG LEU A 18 35.290 15.723 12.646 1.00 0.00 C ATOM 318 CD1 LEU A 18 36.202 15.419 11.456 1.00 0.00 C ATOM 319 CD2 LEU A 18 34.014 16.450 12.220 1.00 0.00 C ATOM 0 H LEU A 18 34.692 12.482 14.908 1.00 0.00 H new ATOM 0 HA LEU A 18 36.780 13.412 13.194 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.437 13.763 12.756 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.267 14.703 14.225 1.00 0.00 H new ATOM 0 HG LEU A 18 35.837 16.395 13.307 1.00 0.00 H new ATOM 0 HD11 LEU A 18 36.421 16.343 10.920 1.00 0.00 H new ATOM 0 HD12 LEU A 18 37.132 14.978 11.814 1.00 0.00 H new ATOM 0 HD13 LEU A 18 35.703 14.720 10.785 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.276 17.353 11.669 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.418 15.796 11.583 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.436 16.719 13.104 1.00 0.00 H new ATOM 331 N LYS A 19 36.534 14.748 16.174 1.00 0.00 N ATOM 332 CA LYS A 19 37.236 15.570 17.145 1.00 0.00 C ATOM 333 C LYS A 19 38.578 14.916 17.483 1.00 0.00 C ATOM 334 O LYS A 19 39.576 15.607 17.686 1.00 0.00 O ATOM 335 CB LYS A 19 36.353 15.828 18.367 1.00 0.00 C ATOM 336 CG LYS A 19 37.027 16.803 19.335 1.00 0.00 C ATOM 337 CD LYS A 19 36.091 17.167 20.489 1.00 0.00 C ATOM 338 CE LYS A 19 36.802 18.051 21.515 1.00 0.00 C ATOM 339 NZ LYS A 19 36.988 19.419 20.980 1.00 0.00 N ATOM 0 H LYS A 19 35.668 14.331 16.515 1.00 0.00 H new ATOM 0 HA LYS A 19 37.455 16.552 16.726 1.00 0.00 H new ATOM 0 HB2 LYS A 19 35.393 16.233 18.047 1.00 0.00 H new ATOM 0 HB3 LYS A 19 36.148 14.887 18.877 1.00 0.00 H new ATOM 0 HG2 LYS A 19 37.940 16.356 19.730 1.00 0.00 H new ATOM 0 HG3 LYS A 19 37.320 17.707 18.801 1.00 0.00 H new ATOM 0 HD2 LYS A 19 35.215 17.687 20.101 1.00 0.00 H new ATOM 0 HD3 LYS A 19 35.734 16.258 20.973 1.00 0.00 H new ATOM 0 HE2 LYS A 19 36.220 18.090 22.436 1.00 0.00 H new ATOM 0 HE3 LYS A 19 37.770 17.618 21.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 37.426 20.020 21.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 37.604 19.384 20.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 36.064 19.816 20.713 1.00 0.00 H new ATOM 353 N LYS A 20 38.559 13.593 17.536 1.00 0.00 N ATOM 354 CA LYS A 20 39.766 12.837 17.829 1.00 0.00 C ATOM 355 C LYS A 20 40.781 13.051 16.704 1.00 0.00 C ATOM 356 O LYS A 20 41.980 13.162 16.958 1.00 0.00 O ATOM 357 CB LYS A 20 39.429 11.366 18.083 1.00 0.00 C ATOM 358 CG LYS A 20 40.604 10.642 18.743 1.00 0.00 C ATOM 359 CD LYS A 20 40.307 9.149 18.901 1.00 0.00 C ATOM 360 CE LYS A 20 41.471 8.429 19.584 1.00 0.00 C ATOM 361 NZ LYS A 20 41.174 6.986 19.732 1.00 0.00 N ATOM 0 H LYS A 20 37.727 13.024 17.381 1.00 0.00 H new ATOM 0 HA LYS A 20 40.228 13.197 18.749 1.00 0.00 H new ATOM 0 HB2 LYS A 20 38.548 11.296 18.722 1.00 0.00 H new ATOM 0 HB3 LYS A 20 39.179 10.878 17.141 1.00 0.00 H new ATOM 0 HG2 LYS A 20 41.503 10.776 18.142 1.00 0.00 H new ATOM 0 HG3 LYS A 20 40.805 11.082 19.720 1.00 0.00 H new ATOM 0 HD2 LYS A 20 39.398 9.015 19.487 1.00 0.00 H new ATOM 0 HD3 LYS A 20 40.124 8.705 17.922 1.00 0.00 H new ATOM 0 HE2 LYS A 20 42.381 8.561 18.999 1.00 0.00 H new ATOM 0 HE3 LYS A 20 41.655 8.871 20.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 41.975 6.513 20.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 40.317 6.865 20.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 41.021 6.565 18.793 1.00 0.00 H new ATOM 375 N LYS A 21 40.265 13.101 15.485 1.00 0.00 N ATOM 376 CA LYS A 21 41.118 13.229 14.315 1.00 0.00 C ATOM 377 C LYS A 21 41.677 14.652 14.251 1.00 0.00 C ATOM 378 O LYS A 21 42.814 14.857 13.830 1.00 0.00 O ATOM 379 CB LYS A 21 40.363 12.807 13.053 1.00 0.00 C ATOM 380 CG LYS A 21 40.185 11.289 13.002 1.00 0.00 C ATOM 381 CD LYS A 21 41.408 10.615 12.376 1.00 0.00 C ATOM 382 CE LYS A 21 41.240 9.094 12.345 1.00 0.00 C ATOM 383 NZ LYS A 21 42.416 8.456 11.711 1.00 0.00 N ATOM 0 H LYS A 21 39.267 13.055 15.282 1.00 0.00 H new ATOM 0 HA LYS A 21 41.971 12.554 14.389 1.00 0.00 H new ATOM 0 HB2 LYS A 21 39.387 13.292 13.030 1.00 0.00 H new ATOM 0 HB3 LYS A 21 40.907 13.143 12.170 1.00 0.00 H new ATOM 0 HG2 LYS A 21 40.028 10.903 14.009 1.00 0.00 H new ATOM 0 HG3 LYS A 21 39.294 11.043 12.424 1.00 0.00 H new ATOM 0 HD2 LYS A 21 41.555 10.989 11.363 1.00 0.00 H new ATOM 0 HD3 LYS A 21 42.301 10.874 12.944 1.00 0.00 H new ATOM 0 HE2 LYS A 21 41.116 8.715 13.359 1.00 0.00 H new ATOM 0 HE3 LYS A 21 40.336 8.833 11.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 42.229 7.442 11.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 42.598 8.902 10.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 43.248 8.576 12.323 1.00 0.00 H new ATOM 397 N LEU A 22 40.852 15.598 14.676 1.00 0.00 N ATOM 398 CA LEU A 22 41.261 16.992 14.700 1.00 0.00 C ATOM 399 C LEU A 22 42.301 17.194 15.804 1.00 0.00 C ATOM 400 O LEU A 22 43.200 18.023 15.671 1.00 0.00 O ATOM 401 CB LEU A 22 40.041 17.906 14.830 1.00 0.00 C ATOM 402 CG LEU A 22 39.135 17.994 13.600 1.00 0.00 C ATOM 403 CD1 LEU A 22 37.765 18.570 13.967 1.00 0.00 C ATOM 404 CD2 LEU A 22 39.809 18.788 12.479 1.00 0.00 C ATOM 0 H LEU A 22 39.902 15.426 15.006 1.00 0.00 H new ATOM 0 HA LEU A 22 41.737 17.266 13.758 1.00 0.00 H new ATOM 0 HB2 LEU A 22 39.443 17.562 15.674 1.00 0.00 H new ATOM 0 HB3 LEU A 22 40.388 18.910 15.074 1.00 0.00 H new ATOM 0 HG LEU A 22 38.969 16.984 13.225 1.00 0.00 H new ATOM 0 HD11 LEU A 22 37.141 18.622 13.075 1.00 0.00 H new ATOM 0 HD12 LEU A 22 37.287 17.928 14.707 1.00 0.00 H new ATOM 0 HD13 LEU A 22 37.890 19.571 14.381 1.00 0.00 H new ATOM 0 HD21 LEU A 22 39.144 18.836 11.616 1.00 0.00 H new ATOM 0 HD22 LEU A 22 40.024 19.798 12.827 1.00 0.00 H new ATOM 0 HD23 LEU A 22 40.739 18.297 12.194 1.00 0.00 H new ATOM 416 N LYS A 23 42.144 16.424 16.870 1.00 0.00 N ATOM 417 CA LYS A 23 43.117 16.431 17.949 1.00 0.00 C ATOM 418 C LYS A 23 44.419 15.793 17.459 1.00 0.00 C ATOM 419 O LYS A 23 45.507 16.243 17.814 1.00 0.00 O ATOM 420 CB LYS A 23 42.538 15.763 19.197 1.00 0.00 C ATOM 421 CG LYS A 23 43.441 15.993 20.411 1.00 0.00 C ATOM 422 CD LYS A 23 42.943 15.203 21.623 1.00 0.00 C ATOM 423 CE LYS A 23 43.779 15.518 22.864 1.00 0.00 C ATOM 424 NZ LYS A 23 43.450 14.582 23.963 1.00 0.00 N ATOM 0 H LYS A 23 41.357 15.790 17.010 1.00 0.00 H new ATOM 0 HA LYS A 23 43.352 17.454 18.243 1.00 0.00 H new ATOM 0 HB2 LYS A 23 41.543 16.161 19.399 1.00 0.00 H new ATOM 0 HB3 LYS A 23 42.424 14.693 19.022 1.00 0.00 H new ATOM 0 HG2 LYS A 23 44.461 15.693 20.172 1.00 0.00 H new ATOM 0 HG3 LYS A 23 43.469 17.056 20.652 1.00 0.00 H new ATOM 0 HD2 LYS A 23 41.897 15.444 21.814 1.00 0.00 H new ATOM 0 HD3 LYS A 23 42.990 14.135 21.410 1.00 0.00 H new ATOM 0 HE2 LYS A 23 44.840 15.446 22.623 1.00 0.00 H new ATOM 0 HE3 LYS A 23 43.593 16.543 23.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 43.839 14.945 24.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 42.417 14.493 24.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 43.863 13.649 23.760 1.00 0.00 H new ATOM 438 N GLY A 24 44.265 14.755 16.650 1.00 0.00 N ATOM 439 CA GLY A 24 45.414 14.059 16.096 1.00 0.00 C ATOM 440 C GLY A 24 45.712 12.781 16.882 1.00 0.00 C ATOM 441 O GLY A 24 46.862 12.351 16.962 1.00 0.00 O ATOM 0 H GLY A 24 43.361 14.379 16.365 1.00 0.00 H new ATOM 0 HA2 GLY A 24 45.225 13.812 15.051 1.00 0.00 H new ATOM 0 HA3 GLY A 24 46.285 14.714 16.116 1.00 0.00 H new ATOM 445 N GLU A 25 44.656 12.209 17.442 1.00 0.00 N ATOM 446 CA GLU A 25 44.754 10.897 18.058 1.00 0.00 C ATOM 447 C GLU A 25 45.885 10.877 19.089 1.00 0.00 C ATOM 448 O GLU A 25 46.925 10.262 18.863 1.00 0.00 O ATOM 449 CB GLU A 25 44.958 9.809 17.001 1.00 0.00 C ATOM 450 CG GLU A 25 43.773 9.756 16.034 1.00 0.00 C ATOM 451 CD GLU A 25 43.986 8.682 14.966 1.00 0.00 C ATOM 452 OE1 GLU A 25 43.891 7.490 15.332 1.00 0.00 O ATOM 453 OE2 GLU A 25 44.237 9.076 13.807 1.00 0.00 O ATOM 0 H GLU A 25 43.728 12.631 17.482 1.00 0.00 H new ATOM 0 HA GLU A 25 43.816 10.688 18.572 1.00 0.00 H new ATOM 0 HB2 GLU A 25 45.876 10.003 16.447 1.00 0.00 H new ATOM 0 HB3 GLU A 25 45.078 8.841 17.488 1.00 0.00 H new ATOM 0 HG2 GLU A 25 42.857 9.548 16.587 1.00 0.00 H new ATOM 0 HG3 GLU A 25 43.644 10.728 15.557 1.00 0.00 H new ATOM 460 N LYS A 26 45.642 11.559 20.198 1.00 0.00 N ATOM 461 CA LYS A 26 46.676 11.750 21.201 1.00 0.00 C ATOM 462 C LYS A 26 46.034 12.226 22.506 1.00 0.00 C ATOM 463 O LYS A 26 44.907 12.659 22.498 1.00 0.00 O ATOM 464 CB LYS A 26 47.765 12.688 20.674 1.00 0.00 C ATOM 465 CG LYS A 26 47.190 14.069 20.351 1.00 0.00 C ATOM 466 CD LYS A 26 48.195 14.910 19.561 1.00 0.00 C ATOM 467 CE LYS A 26 49.384 15.308 20.436 1.00 0.00 C ATOM 468 NZ LYS A 26 50.250 16.275 19.726 1.00 0.00 N ATOM 469 OXT LYS A 26 46.796 12.113 23.545 1.00 0.00 O ATOM 0 H LYS A 26 44.744 11.986 20.424 1.00 0.00 H new ATOM 0 HA LYS A 26 47.176 10.806 21.417 1.00 0.00 H new ATOM 0 HB2 LYS A 26 48.557 12.785 21.416 1.00 0.00 H new ATOM 0 HB3 LYS A 26 48.217 12.260 19.779 1.00 0.00 H new ATOM 0 HG2 LYS A 26 46.271 13.959 19.776 1.00 0.00 H new ATOM 0 HG3 LYS A 26 46.928 14.583 21.276 1.00 0.00 H new ATOM 0 HD2 LYS A 26 48.547 14.346 18.697 1.00 0.00 H new ATOM 0 HD3 LYS A 26 47.704 15.805 19.179 1.00 0.00 H new ATOM 0 HE2 LYS A 26 49.027 15.747 21.368 1.00 0.00 H new ATOM 0 HE3 LYS A 26 49.960 14.422 20.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 51.052 16.534 20.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 50.606 15.844 18.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 49.701 17.128 19.494 1.00 0.00 H new TER 483 LYS A 26