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+ -106:sc= 0.042 (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 180:sc= 0 USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 172:sc= 1.08 (180deg=1.04) 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=-0.028) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00958) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -173:sc= 0.982 (180deg=0.905) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 14.816 4.649 2.570 1.00 0.00 N ATOM 2 CA SER A 1 16.149 4.822 3.121 1.00 0.00 C ATOM 3 C SER A 1 16.056 5.309 4.569 1.00 0.00 C ATOM 4 O SER A 1 15.144 6.055 4.920 1.00 0.00 O ATOM 5 CB SER A 1 16.969 5.804 2.282 1.00 0.00 C ATOM 6 OG SER A 1 17.083 5.382 0.926 1.00 0.00 O ATOM 0 H1 SER A 1 14.597 3.635 2.504 1.00 0.00 H new ATOM 0 H2 SER A 1 14.121 5.113 3.189 1.00 0.00 H new ATOM 0 H3 SER A 1 14.774 5.075 1.622 1.00 0.00 H new ATOM 0 HA SER A 1 16.656 3.858 3.100 1.00 0.00 H new ATOM 0 HB2 SER A 1 16.502 6.788 2.317 1.00 0.00 H new ATOM 0 HB3 SER A 1 17.964 5.907 2.714 1.00 0.00 H new ATOM 0 HG SER A 1 17.612 6.036 0.423 1.00 0.00 H new ATOM 12 N MET A 2 17.016 4.868 5.370 1.00 0.00 N ATOM 13 CA MET A 2 17.039 5.228 6.777 1.00 0.00 C ATOM 14 C MET A 2 18.427 4.997 7.380 1.00 0.00 C ATOM 15 O MET A 2 19.095 4.020 7.049 1.00 0.00 O ATOM 16 CB MET A 2 16.008 4.390 7.536 1.00 0.00 C ATOM 17 CG MET A 2 15.849 4.888 8.974 1.00 0.00 C ATOM 18 SD MET A 2 14.524 4.004 9.782 1.00 0.00 S ATOM 19 CE MET A 2 14.544 4.808 11.377 1.00 0.00 C ATOM 0 H MET A 2 17.783 4.265 5.071 1.00 0.00 H new ATOM 0 HA MET A 2 16.796 6.287 6.865 1.00 0.00 H new ATOM 0 HB2 MET A 2 15.047 4.436 7.023 1.00 0.00 H new ATOM 0 HB3 MET A 2 16.316 3.345 7.541 1.00 0.00 H new ATOM 0 HG2 MET A 2 16.780 4.745 9.522 1.00 0.00 H new ATOM 0 HG3 MET A 2 15.638 5.957 8.976 1.00 0.00 H new ATOM 0 HE1 MET A 2 13.772 4.374 12.013 1.00 0.00 H new ATOM 0 HE2 MET A 2 15.519 4.668 11.843 1.00 0.00 H new ATOM 0 HE3 MET A 2 14.353 5.874 11.250 1.00 0.00 H new ATOM 29 N TRP A 3 18.818 5.914 8.252 1.00 0.00 N ATOM 30 CA TRP A 3 20.052 5.755 9.002 1.00 0.00 C ATOM 31 C TRP A 3 19.772 4.818 10.179 1.00 0.00 C ATOM 32 O TRP A 3 19.679 5.263 11.322 1.00 0.00 O ATOM 33 CB TRP A 3 20.609 7.112 9.437 1.00 0.00 C ATOM 34 CG TRP A 3 20.929 8.056 8.275 1.00 0.00 C ATOM 35 CD1 TRP A 3 22.054 8.120 7.551 1.00 0.00 C ATOM 36 CD2 TRP A 3 20.062 9.074 7.731 1.00 0.00 C ATOM 37 NE1 TRP A 3 21.976 9.100 6.583 1.00 0.00 N ATOM 38 CE2 TRP A 3 20.727 9.699 6.696 1.00 0.00 C ATOM 39 CE3 TRP A 3 18.760 9.453 8.101 1.00 0.00 C ATOM 40 CZ2 TRP A 3 20.169 10.741 5.946 1.00 0.00 C ATOM 41 CZ3 TRP A 3 18.216 10.495 7.341 1.00 0.00 C ATOM 42 CH2 TRP A 3 18.873 11.136 6.296 1.00 0.00 C ATOM 0 H TRP A 3 18.302 6.770 8.456 1.00 0.00 H new ATOM 0 HA TRP A 3 20.827 5.309 8.379 1.00 0.00 H new ATOM 0 HB2 TRP A 3 19.887 7.595 10.096 1.00 0.00 H new ATOM 0 HB3 TRP A 3 21.515 6.951 10.021 1.00 0.00 H new ATOM 0 HD1 TRP A 3 22.914 7.485 7.705 1.00 0.00 H new ATOM 0 HE1 TRP A 3 22.702 9.341 5.908 1.00 0.00 H new ATOM 0 HE3 TRP A 3 18.222 8.978 8.908 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 20.710 11.215 5.140 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 17.216 10.824 7.583 1.00 0.00 H new ATOM 0 HH2 TRP A 3 18.385 11.935 5.757 1.00 0.00 H new ATOM 53 N SER A 4 19.646 3.539 9.859 1.00 0.00 N ATOM 54 CA SER A 4 19.312 2.545 10.865 1.00 0.00 C ATOM 55 C SER A 4 20.491 2.350 11.819 1.00 0.00 C ATOM 56 O SER A 4 21.643 2.566 11.443 1.00 0.00 O ATOM 57 CB SER A 4 18.928 1.214 10.216 1.00 0.00 C ATOM 58 OG SER A 4 17.849 1.359 9.297 1.00 0.00 O ATOM 0 H SER A 4 19.769 3.168 8.917 1.00 0.00 H new ATOM 0 HA SER A 4 18.452 2.905 11.430 1.00 0.00 H new ATOM 0 HB2 SER A 4 19.793 0.801 9.697 1.00 0.00 H new ATOM 0 HB3 SER A 4 18.650 0.500 10.991 1.00 0.00 H new ATOM 0 HG SER A 4 17.635 0.487 8.903 1.00 0.00 H new ATOM 64 N GLY A 5 20.166 1.943 13.036 1.00 0.00 N ATOM 65 CA GLY A 5 21.186 1.673 14.035 1.00 0.00 C ATOM 66 C GLY A 5 21.503 2.929 14.849 1.00 0.00 C ATOM 67 O GLY A 5 22.660 3.334 14.949 1.00 0.00 O ATOM 0 H GLY A 5 19.209 1.793 13.354 1.00 0.00 H new ATOM 0 HA2 GLY A 5 20.847 0.880 14.701 1.00 0.00 H new ATOM 0 HA3 GLY A 5 22.092 1.314 13.547 1.00 0.00 H new ATOM 71 N MET A 6 20.453 3.512 15.410 1.00 0.00 N ATOM 72 CA MET A 6 20.601 4.725 16.195 1.00 0.00 C ATOM 73 C MET A 6 21.449 5.760 15.451 1.00 0.00 C ATOM 74 O MET A 6 22.655 5.855 15.672 1.00 0.00 O ATOM 75 CB MET A 6 21.263 4.391 17.533 1.00 0.00 C ATOM 76 CG MET A 6 20.357 3.500 18.385 1.00 0.00 C ATOM 77 SD MET A 6 18.971 4.444 18.994 1.00 0.00 S ATOM 78 CE MET A 6 18.046 3.150 19.803 1.00 0.00 C ATOM 0 H MET A 6 19.496 3.166 15.336 1.00 0.00 H new ATOM 0 HA MET A 6 19.611 5.147 16.365 1.00 0.00 H new ATOM 0 HB2 MET A 6 22.213 3.887 17.357 1.00 0.00 H new ATOM 0 HB3 MET A 6 21.486 5.312 18.073 1.00 0.00 H new ATOM 0 HG2 MET A 6 20.001 2.657 17.793 1.00 0.00 H new ATOM 0 HG3 MET A 6 20.921 3.087 19.221 1.00 0.00 H new ATOM 0 HE1 MET A 6 17.141 3.570 20.242 1.00 0.00 H new ATOM 0 HE2 MET A 6 17.775 2.386 19.074 1.00 0.00 H new ATOM 0 HE3 MET A 6 18.656 2.703 20.588 1.00 0.00 H new ATOM 88 N TRP A 7 20.784 6.509 14.583 1.00 0.00 N ATOM 89 CA TRP A 7 21.453 7.557 13.831 1.00 0.00 C ATOM 90 C TRP A 7 22.219 8.434 14.824 1.00 0.00 C ATOM 91 O TRP A 7 23.361 8.815 14.568 1.00 0.00 O ATOM 92 CB TRP A 7 20.455 8.345 12.982 1.00 0.00 C ATOM 93 CG TRP A 7 21.108 9.278 11.960 1.00 0.00 C ATOM 94 CD1 TRP A 7 22.387 9.295 11.557 1.00 0.00 C ATOM 95 CD2 TRP A 7 20.459 10.335 11.223 1.00 0.00 C ATOM 96 NE1 TRP A 7 22.607 10.282 10.619 1.00 0.00 N ATOM 97 CE2 TRP A 7 21.399 10.935 10.408 1.00 0.00 C ATOM 98 CE3 TRP A 7 19.123 10.771 11.244 1.00 0.00 C ATOM 99 CZ2 TRP A 7 21.102 12.004 9.554 1.00 0.00 C ATOM 100 CZ3 TRP A 7 18.842 11.840 10.384 1.00 0.00 C ATOM 101 CH2 TRP A 7 19.776 12.454 9.558 1.00 0.00 C ATOM 0 H TRP A 7 19.788 6.411 14.384 1.00 0.00 H new ATOM 0 HA TRP A 7 22.163 7.131 13.122 1.00 0.00 H new ATOM 0 HB2 TRP A 7 19.807 7.643 12.456 1.00 0.00 H new ATOM 0 HB3 TRP A 7 19.818 8.934 13.642 1.00 0.00 H new ATOM 0 HD1 TRP A 7 23.148 8.621 11.921 1.00 0.00 H new ATOM 0 HE1 TRP A 7 23.495 10.494 10.163 1.00 0.00 H new ATOM 0 HE3 TRP A 7 18.372 10.317 11.874 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 21.855 12.457 8.926 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 17.829 12.213 10.361 1.00 0.00 H new ATOM 0 HH2 TRP A 7 19.480 13.275 8.922 1.00 0.00 H new ATOM 112 N ARG A 8 21.560 8.731 15.934 1.00 0.00 N ATOM 113 CA ARG A 8 22.059 9.739 16.854 1.00 0.00 C ATOM 114 C ARG A 8 23.398 9.299 17.448 1.00 0.00 C ATOM 115 O ARG A 8 24.298 10.118 17.632 1.00 0.00 O ATOM 116 CB ARG A 8 21.064 9.990 17.989 1.00 0.00 C ATOM 117 CG ARG A 8 19.802 10.683 17.468 1.00 0.00 C ATOM 118 CD ARG A 8 18.807 10.934 18.602 1.00 0.00 C ATOM 119 NE ARG A 8 17.589 11.588 18.072 1.00 0.00 N ATOM 120 CZ ARG A 8 16.535 11.936 18.823 1.00 0.00 C ATOM 121 NH1 ARG A 8 16.543 11.692 20.141 1.00 0.00 N ATOM 122 NH2 ARG A 8 15.476 12.527 18.257 1.00 0.00 N ATOM 0 H ARG A 8 20.684 8.291 16.217 1.00 0.00 H new ATOM 0 HA ARG A 8 22.193 10.663 16.292 1.00 0.00 H new ATOM 0 HB2 ARG A 8 20.796 9.044 18.459 1.00 0.00 H new ATOM 0 HB3 ARG A 8 21.531 10.606 18.757 1.00 0.00 H new ATOM 0 HG2 ARG A 8 20.070 11.629 16.998 1.00 0.00 H new ATOM 0 HG3 ARG A 8 19.335 10.067 16.700 1.00 0.00 H new ATOM 0 HD2 ARG A 8 18.544 9.991 19.081 1.00 0.00 H new ATOM 0 HD3 ARG A 8 19.264 11.563 19.366 1.00 0.00 H new ATOM 0 HE ARG A 8 17.550 11.786 17.072 1.00 0.00 H new ATOM 0 HH11 ARG A 8 17.351 11.242 20.571 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.741 11.956 20.713 1.00 0.00 H new ATOM 0 HH21 ARG A 8 15.471 12.713 17.254 1.00 0.00 H new ATOM 0 HH22 ARG A 8 14.674 12.792 18.829 1.00 0.00 H new ATOM 136 N ARG A 9 23.488 8.008 17.732 1.00 0.00 N ATOM 137 CA ARG A 9 24.696 7.453 18.318 1.00 0.00 C ATOM 138 C ARG A 9 25.798 7.346 17.263 1.00 0.00 C ATOM 139 O ARG A 9 26.982 7.422 17.587 1.00 0.00 O ATOM 140 CB ARG A 9 24.432 6.069 18.915 1.00 0.00 C ATOM 141 CG ARG A 9 23.541 6.165 20.154 1.00 0.00 C ATOM 142 CD ARG A 9 23.457 4.819 20.876 1.00 0.00 C ATOM 143 NE ARG A 9 22.624 4.947 22.091 1.00 0.00 N ATOM 144 CZ ARG A 9 22.462 3.973 22.998 1.00 0.00 C ATOM 145 NH1 ARG A 9 23.019 2.771 22.796 1.00 0.00 N ATOM 146 NH2 ARG A 9 21.744 4.202 24.106 1.00 0.00 N ATOM 0 H ARG A 9 22.744 7.330 17.567 1.00 0.00 H new ATOM 0 HA ARG A 9 25.017 8.124 19.115 1.00 0.00 H new ATOM 0 HB2 ARG A 9 23.956 5.433 18.169 1.00 0.00 H new ATOM 0 HB3 ARG A 9 25.378 5.597 19.179 1.00 0.00 H new ATOM 0 HG2 ARG A 9 23.936 6.921 20.832 1.00 0.00 H new ATOM 0 HG3 ARG A 9 22.542 6.488 19.863 1.00 0.00 H new ATOM 0 HD2 ARG A 9 23.032 4.067 20.212 1.00 0.00 H new ATOM 0 HD3 ARG A 9 24.457 4.478 21.145 1.00 0.00 H new ATOM 0 HE ARG A 9 22.142 5.832 22.249 1.00 0.00 H new ATOM 0 HH11 ARG A 9 23.566 2.598 21.953 1.00 0.00 H new ATOM 0 HH12 ARG A 9 22.896 2.030 23.486 1.00 0.00 H new ATOM 0 HH21 ARG A 9 21.321 5.117 24.259 1.00 0.00 H new ATOM 0 HH22 ARG A 9 21.621 3.461 24.796 1.00 0.00 H new ATOM 160 N LYS A 10 25.370 7.170 16.022 1.00 0.00 N ATOM 161 CA LYS A 10 26.301 7.134 14.907 1.00 0.00 C ATOM 162 C LYS A 10 26.872 8.536 14.680 1.00 0.00 C ATOM 163 O LYS A 10 28.040 8.684 14.322 1.00 0.00 O ATOM 164 CB LYS A 10 25.630 6.535 13.669 1.00 0.00 C ATOM 165 CG LYS A 10 25.708 5.007 13.688 1.00 0.00 C ATOM 166 CD LYS A 10 24.965 4.405 12.494 1.00 0.00 C ATOM 167 CE LYS A 10 25.170 2.890 12.428 1.00 0.00 C ATOM 168 NZ LYS A 10 24.491 2.326 11.240 1.00 0.00 N ATOM 0 H LYS A 10 24.390 7.051 15.764 1.00 0.00 H new ATOM 0 HA LYS A 10 27.143 6.479 15.133 1.00 0.00 H new ATOM 0 HB2 LYS A 10 24.587 6.849 13.629 1.00 0.00 H new ATOM 0 HB3 LYS A 10 26.113 6.916 12.769 1.00 0.00 H new ATOM 0 HG2 LYS A 10 26.751 4.692 13.668 1.00 0.00 H new ATOM 0 HG3 LYS A 10 25.279 4.629 14.616 1.00 0.00 H new ATOM 0 HD2 LYS A 10 23.901 4.629 12.573 1.00 0.00 H new ATOM 0 HD3 LYS A 10 25.320 4.864 11.571 1.00 0.00 H new ATOM 0 HE2 LYS A 10 26.235 2.663 12.387 1.00 0.00 H new ATOM 0 HE3 LYS A 10 24.779 2.424 13.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 24.751 1.324 11.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 23.461 2.406 11.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 24.784 2.851 10.391 1.00 0.00 H new ATOM 182 N LEU A 11 26.022 9.528 14.896 1.00 0.00 N ATOM 183 CA LEU A 11 26.441 10.914 14.768 1.00 0.00 C ATOM 184 C LEU A 11 27.376 11.269 15.926 1.00 0.00 C ATOM 185 O LEU A 11 28.319 12.040 15.753 1.00 0.00 O ATOM 186 CB LEU A 11 25.224 11.833 14.657 1.00 0.00 C ATOM 187 CG LEU A 11 24.466 11.786 13.329 1.00 0.00 C ATOM 188 CD1 LEU A 11 23.061 12.375 13.477 1.00 0.00 C ATOM 189 CD2 LEU A 11 25.261 12.475 12.218 1.00 0.00 C ATOM 0 H LEU A 11 25.045 9.400 15.159 1.00 0.00 H new ATOM 0 HA LEU A 11 27.005 11.058 13.847 1.00 0.00 H new ATOM 0 HB2 LEU A 11 24.529 11.581 15.458 1.00 0.00 H new ATOM 0 HB3 LEU A 11 25.551 12.858 14.830 1.00 0.00 H new ATOM 0 HG LEU A 11 24.349 10.741 13.041 1.00 0.00 H new ATOM 0 HD11 LEU A 11 22.544 12.329 12.518 1.00 0.00 H new ATOM 0 HD12 LEU A 11 22.503 11.803 14.218 1.00 0.00 H new ATOM 0 HD13 LEU A 11 23.134 13.413 13.800 1.00 0.00 H new ATOM 0 HD21 LEU A 11 24.699 12.427 11.285 1.00 0.00 H new ATOM 0 HD22 LEU A 11 25.432 13.518 12.486 1.00 0.00 H new ATOM 0 HD23 LEU A 11 26.219 11.972 12.091 1.00 0.00 H new ATOM 201 N LYS A 12 27.083 10.688 17.080 1.00 0.00 N ATOM 202 CA LYS A 12 27.923 10.883 18.250 1.00 0.00 C ATOM 203 C LYS A 12 29.293 10.250 18.000 1.00 0.00 C ATOM 204 O LYS A 12 30.320 10.821 18.364 1.00 0.00 O ATOM 205 CB LYS A 12 27.223 10.358 19.506 1.00 0.00 C ATOM 206 CG LYS A 12 28.031 10.687 20.762 1.00 0.00 C ATOM 207 CD LYS A 12 27.300 10.219 22.022 1.00 0.00 C ATOM 208 CE LYS A 12 28.116 10.534 23.277 1.00 0.00 C ATOM 209 NZ LYS A 12 27.400 10.075 24.489 1.00 0.00 N ATOM 0 H LYS A 12 26.276 10.082 17.230 1.00 0.00 H new ATOM 0 HA LYS A 12 28.090 11.946 18.426 1.00 0.00 H new ATOM 0 HB2 LYS A 12 26.229 10.798 19.583 1.00 0.00 H new ATOM 0 HB3 LYS A 12 27.089 9.279 19.428 1.00 0.00 H new ATOM 0 HG2 LYS A 12 29.009 10.209 20.706 1.00 0.00 H new ATOM 0 HG3 LYS A 12 28.205 11.762 20.816 1.00 0.00 H new ATOM 0 HD2 LYS A 12 26.327 10.706 22.085 1.00 0.00 H new ATOM 0 HD3 LYS A 12 27.116 9.146 21.963 1.00 0.00 H new ATOM 0 HE2 LYS A 12 29.090 10.048 23.217 1.00 0.00 H new ATOM 0 HE3 LYS A 12 28.299 11.607 23.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 27.967 10.296 25.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 26.481 10.558 24.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 27.248 9.048 24.434 1.00 0.00 H new ATOM 223 N LYS A 13 29.265 9.079 17.382 1.00 0.00 N ATOM 224 CA LYS A 13 30.492 8.364 17.077 1.00 0.00 C ATOM 225 C LYS A 13 31.304 9.164 16.056 1.00 0.00 C ATOM 226 O LYS A 13 32.524 9.263 16.168 1.00 0.00 O ATOM 227 CB LYS A 13 30.182 6.933 16.630 1.00 0.00 C ATOM 228 CG LYS A 13 31.469 6.134 16.417 1.00 0.00 C ATOM 229 CD LYS A 13 31.159 4.678 16.067 1.00 0.00 C ATOM 230 CE LYS A 13 32.446 3.879 15.852 1.00 0.00 C ATOM 231 NZ LYS A 13 32.133 2.469 15.528 1.00 0.00 N ATOM 0 H LYS A 13 28.411 8.607 17.084 1.00 0.00 H new ATOM 0 HA LYS A 13 31.108 8.268 17.971 1.00 0.00 H new ATOM 0 HB2 LYS A 13 29.564 6.440 17.380 1.00 0.00 H new ATOM 0 HB3 LYS A 13 29.606 6.954 15.705 1.00 0.00 H new ATOM 0 HG2 LYS A 13 32.054 6.587 15.617 1.00 0.00 H new ATOM 0 HG3 LYS A 13 32.079 6.173 17.320 1.00 0.00 H new ATOM 0 HD2 LYS A 13 30.575 4.224 16.868 1.00 0.00 H new ATOM 0 HD3 LYS A 13 30.548 4.639 15.165 1.00 0.00 H new ATOM 0 HE2 LYS A 13 33.026 4.324 15.044 1.00 0.00 H new ATOM 0 HE3 LYS A 13 33.063 3.924 16.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 33.018 1.941 15.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 31.598 2.043 16.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 31.563 2.431 14.659 1.00 0.00 H new ATOM 245 N LEU A 14 30.592 9.715 15.084 1.00 0.00 N ATOM 246 CA LEU A 14 31.226 10.531 14.062 1.00 0.00 C ATOM 247 C LEU A 14 31.921 11.722 14.725 1.00 0.00 C ATOM 248 O LEU A 14 33.104 11.963 14.492 1.00 0.00 O ATOM 249 CB LEU A 14 30.212 10.929 12.988 1.00 0.00 C ATOM 250 CG LEU A 14 30.770 11.705 11.793 1.00 0.00 C ATOM 251 CD1 LEU A 14 31.735 10.839 10.980 1.00 0.00 C ATOM 252 CD2 LEU A 14 29.641 12.268 10.929 1.00 0.00 C ATOM 0 H LEU A 14 29.582 9.613 14.982 1.00 0.00 H new ATOM 0 HA LEU A 14 31.996 9.961 13.543 1.00 0.00 H new ATOM 0 HB2 LEU A 14 29.732 10.024 12.616 1.00 0.00 H new ATOM 0 HB3 LEU A 14 29.434 11.532 13.456 1.00 0.00 H new ATOM 0 HG LEU A 14 31.339 12.554 12.173 1.00 0.00 H new ATOM 0 HD11 LEU A 14 32.117 11.414 10.137 1.00 0.00 H new ATOM 0 HD12 LEU A 14 32.566 10.527 11.613 1.00 0.00 H new ATOM 0 HD13 LEU A 14 31.210 9.958 10.610 1.00 0.00 H new ATOM 0 HD21 LEU A 14 30.065 12.815 10.087 1.00 0.00 H new ATOM 0 HD22 LEU A 14 29.025 11.449 10.557 1.00 0.00 H new ATOM 0 HD23 LEU A 14 29.027 12.942 11.527 1.00 0.00 H new ATOM 264 N ARG A 15 31.154 12.436 15.537 1.00 0.00 N ATOM 265 CA ARG A 15 31.690 13.575 16.262 1.00 0.00 C ATOM 266 C ARG A 15 32.956 13.174 17.022 1.00 0.00 C ATOM 267 O ARG A 15 34.007 13.790 16.853 1.00 0.00 O ATOM 268 CB ARG A 15 30.664 14.130 17.252 1.00 0.00 C ATOM 269 CG ARG A 15 29.878 15.289 16.635 1.00 0.00 C ATOM 270 CD ARG A 15 28.794 15.787 17.593 1.00 0.00 C ATOM 271 NE ARG A 15 28.038 16.897 16.969 1.00 0.00 N ATOM 272 CZ ARG A 15 27.017 17.534 17.558 1.00 0.00 C ATOM 273 NH1 ARG A 15 26.624 17.177 18.789 1.00 0.00 N ATOM 274 NH2 ARG A 15 26.387 18.527 16.915 1.00 0.00 N ATOM 0 H ARG A 15 30.166 12.247 15.708 1.00 0.00 H new ATOM 0 HA ARG A 15 31.930 14.348 15.532 1.00 0.00 H new ATOM 0 HB2 ARG A 15 29.977 13.338 17.551 1.00 0.00 H new ATOM 0 HB3 ARG A 15 31.171 14.470 18.155 1.00 0.00 H new ATOM 0 HG2 ARG A 15 30.558 16.106 16.393 1.00 0.00 H new ATOM 0 HG3 ARG A 15 29.421 14.966 15.699 1.00 0.00 H new ATOM 0 HD2 ARG A 15 28.117 14.971 17.845 1.00 0.00 H new ATOM 0 HD3 ARG A 15 29.248 16.124 18.525 1.00 0.00 H new ATOM 0 HE ARG A 15 28.312 17.195 16.033 1.00 0.00 H new ATOM 0 HH11 ARG A 15 27.102 16.420 19.278 1.00 0.00 H new ATOM 0 HH12 ARG A 15 25.847 17.662 19.237 1.00 0.00 H new ATOM 0 HH21 ARG A 15 26.685 18.797 15.978 1.00 0.00 H new ATOM 0 HH22 ARG A 15 25.610 19.012 17.363 1.00 0.00 H new ATOM 288 N ASN A 16 32.814 12.142 17.841 1.00 0.00 N ATOM 289 CA ASN A 16 33.913 11.696 18.680 1.00 0.00 C ATOM 290 C ASN A 16 35.139 11.427 17.806 1.00 0.00 C ATOM 291 O ASN A 16 36.241 11.872 18.122 1.00 0.00 O ATOM 292 CB ASN A 16 33.558 10.399 19.410 1.00 0.00 C ATOM 293 CG ASN A 16 34.627 10.041 20.444 1.00 0.00 C ATOM 294 OD1 ASN A 16 35.597 9.358 20.161 1.00 0.00 O ATOM 295 ND2 ASN A 16 34.396 10.539 21.655 1.00 0.00 N ATOM 0 H ASN A 16 31.954 11.602 17.941 1.00 0.00 H new ATOM 0 HA ASN A 16 34.117 12.477 19.412 1.00 0.00 H new ATOM 0 HB2 ASN A 16 32.592 10.508 19.903 1.00 0.00 H new ATOM 0 HB3 ASN A 16 33.458 9.588 18.689 1.00 0.00 H new ATOM 0 HD21 ASN A 16 35.051 10.357 22.415 1.00 0.00 H new ATOM 0 HD22 ASN A 16 33.563 11.104 21.824 1.00 0.00 H new ATOM 302 N ALA A 17 34.906 10.698 16.724 1.00 0.00 N ATOM 303 CA ALA A 17 35.997 10.246 15.876 1.00 0.00 C ATOM 304 C ALA A 17 36.628 11.453 15.178 1.00 0.00 C ATOM 305 O ALA A 17 37.837 11.484 14.956 1.00 0.00 O ATOM 306 CB ALA A 17 35.475 9.206 14.885 1.00 0.00 C ATOM 0 H ALA A 17 33.978 10.409 16.415 1.00 0.00 H new ATOM 0 HA ALA A 17 36.774 9.767 16.472 1.00 0.00 H new ATOM 0 HB1 ALA A 17 36.293 8.867 14.249 1.00 0.00 H new ATOM 0 HB2 ALA A 17 35.064 8.357 15.431 1.00 0.00 H new ATOM 0 HB3 ALA A 17 34.695 9.651 14.267 1.00 0.00 H new ATOM 312 N LEU A 18 35.780 12.417 14.852 1.00 0.00 N ATOM 313 CA LEU A 18 36.223 13.583 14.107 1.00 0.00 C ATOM 314 C LEU A 18 37.128 14.439 14.998 1.00 0.00 C ATOM 315 O LEU A 18 38.124 14.989 14.530 1.00 0.00 O ATOM 316 CB LEU A 18 35.025 14.343 13.537 1.00 0.00 C ATOM 317 CG LEU A 18 35.353 15.565 12.677 1.00 0.00 C ATOM 318 CD1 LEU A 18 36.096 15.156 11.403 1.00 0.00 C ATOM 319 CD2 LEU A 18 34.090 16.373 12.368 1.00 0.00 C ATOM 0 H LEU A 18 34.788 12.415 15.090 1.00 0.00 H new ATOM 0 HA LEU A 18 36.817 13.280 13.245 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.432 13.651 12.939 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.396 14.666 14.367 1.00 0.00 H new ATOM 0 HG LEU A 18 36.020 16.213 13.245 1.00 0.00 H new ATOM 0 HD11 LEU A 18 36.317 16.043 10.810 1.00 0.00 H new ATOM 0 HD12 LEU A 18 37.027 14.656 11.669 1.00 0.00 H new ATOM 0 HD13 LEU A 18 35.473 14.476 10.821 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.351 17.236 11.756 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.380 15.746 11.828 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.638 16.713 13.300 1.00 0.00 H new ATOM 331 N LYS A 19 36.748 14.524 16.264 1.00 0.00 N ATOM 332 CA LYS A 19 37.540 15.258 17.235 1.00 0.00 C ATOM 333 C LYS A 19 38.869 14.534 17.457 1.00 0.00 C ATOM 334 O LYS A 19 39.907 15.170 17.625 1.00 0.00 O ATOM 335 CB LYS A 19 36.740 15.482 18.519 1.00 0.00 C ATOM 336 CG LYS A 19 37.499 16.392 19.487 1.00 0.00 C ATOM 337 CD LYS A 19 36.687 16.637 20.760 1.00 0.00 C ATOM 338 CE LYS A 19 35.578 17.662 20.514 1.00 0.00 C ATOM 339 NZ LYS A 19 34.906 18.014 21.785 1.00 0.00 N ATOM 0 H LYS A 19 35.902 14.096 16.640 1.00 0.00 H new ATOM 0 HA LYS A 19 37.778 16.252 16.857 1.00 0.00 H new ATOM 0 HB2 LYS A 19 35.775 15.927 18.277 1.00 0.00 H new ATOM 0 HB3 LYS A 19 36.538 14.524 18.998 1.00 0.00 H new ATOM 0 HG2 LYS A 19 38.456 15.938 19.744 1.00 0.00 H new ATOM 0 HG3 LYS A 19 37.717 17.343 19.002 1.00 0.00 H new ATOM 0 HD2 LYS A 19 36.251 15.699 21.103 1.00 0.00 H new ATOM 0 HD3 LYS A 19 37.345 16.991 21.553 1.00 0.00 H new ATOM 0 HE2 LYS A 19 35.998 18.558 20.057 1.00 0.00 H new ATOM 0 HE3 LYS A 19 34.850 17.257 19.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 34.156 18.711 21.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 34.488 17.159 22.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 35.601 18.420 22.444 1.00 0.00 H new ATOM 353 N LYS A 20 38.793 13.211 17.451 1.00 0.00 N ATOM 354 CA LYS A 20 39.980 12.392 17.629 1.00 0.00 C ATOM 355 C LYS A 20 40.960 12.668 16.487 1.00 0.00 C ATOM 356 O LYS A 20 42.173 12.675 16.693 1.00 0.00 O ATOM 357 CB LYS A 20 39.597 10.917 17.769 1.00 0.00 C ATOM 358 CG LYS A 20 40.767 10.097 18.317 1.00 0.00 C ATOM 359 CD LYS A 20 40.425 8.607 18.348 1.00 0.00 C ATOM 360 CE LYS A 20 41.552 7.799 18.996 1.00 0.00 C ATOM 361 NZ LYS A 20 42.714 7.709 18.085 1.00 0.00 N ATOM 0 H LYS A 20 37.928 12.686 17.326 1.00 0.00 H new ATOM 0 HA LYS A 20 40.489 12.654 18.557 1.00 0.00 H new ATOM 0 HB2 LYS A 20 38.739 10.822 18.434 1.00 0.00 H new ATOM 0 HB3 LYS A 20 39.294 10.522 16.799 1.00 0.00 H new ATOM 0 HG2 LYS A 20 41.650 10.258 17.699 1.00 0.00 H new ATOM 0 HG3 LYS A 20 41.015 10.438 19.322 1.00 0.00 H new ATOM 0 HD2 LYS A 20 39.499 8.454 18.902 1.00 0.00 H new ATOM 0 HD3 LYS A 20 40.253 8.249 17.333 1.00 0.00 H new ATOM 0 HE2 LYS A 20 41.852 8.269 19.933 1.00 0.00 H new ATOM 0 HE3 LYS A 20 41.196 6.798 19.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 43.457 7.129 18.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 42.419 7.271 17.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 43.084 8.663 17.899 1.00 0.00 H new ATOM 375 N LYS A 21 40.398 12.888 15.307 1.00 0.00 N ATOM 376 CA LYS A 21 41.209 13.122 14.125 1.00 0.00 C ATOM 377 C LYS A 21 41.817 14.524 14.197 1.00 0.00 C ATOM 378 O LYS A 21 43.031 14.684 14.088 1.00 0.00 O ATOM 379 CB LYS A 21 40.391 12.871 12.856 1.00 0.00 C ATOM 380 CG LYS A 21 40.175 11.373 12.630 1.00 0.00 C ATOM 381 CD LYS A 21 39.203 11.127 11.475 1.00 0.00 C ATOM 382 CE LYS A 21 39.009 9.629 11.230 1.00 0.00 C ATOM 383 NZ LYS A 21 38.111 9.405 10.076 1.00 0.00 N ATOM 0 H LYS A 21 39.391 12.909 15.145 1.00 0.00 H new ATOM 0 HA LYS A 21 42.039 12.416 14.087 1.00 0.00 H new ATOM 0 HB2 LYS A 21 39.427 13.373 12.935 1.00 0.00 H new ATOM 0 HB3 LYS A 21 40.905 13.302 11.997 1.00 0.00 H new ATOM 0 HG2 LYS A 21 41.130 10.893 12.415 1.00 0.00 H new ATOM 0 HG3 LYS A 21 39.786 10.917 13.540 1.00 0.00 H new ATOM 0 HD2 LYS A 21 38.242 11.590 11.699 1.00 0.00 H new ATOM 0 HD3 LYS A 21 39.582 11.601 10.569 1.00 0.00 H new ATOM 0 HE2 LYS A 21 39.974 9.157 11.045 1.00 0.00 H new ATOM 0 HE3 LYS A 21 38.590 9.160 12.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 37.990 8.383 9.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 37.185 9.839 10.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 38.526 9.835 9.225 1.00 0.00 H new ATOM 397 N LEU A 22 40.943 15.504 14.381 1.00 0.00 N ATOM 398 CA LEU A 22 41.327 16.893 14.196 1.00 0.00 C ATOM 399 C LEU A 22 42.118 17.366 15.417 1.00 0.00 C ATOM 400 O LEU A 22 43.234 17.867 15.282 1.00 0.00 O ATOM 401 CB LEU A 22 40.099 17.751 13.888 1.00 0.00 C ATOM 402 CG LEU A 22 39.352 17.414 12.597 1.00 0.00 C ATOM 403 CD1 LEU A 22 38.091 18.270 12.453 1.00 0.00 C ATOM 404 CD2 LEU A 22 40.271 17.542 11.381 1.00 0.00 C ATOM 0 H LEU A 22 39.971 15.363 14.656 1.00 0.00 H new ATOM 0 HA LEU A 22 41.984 16.995 13.332 1.00 0.00 H new ATOM 0 HB2 LEU A 22 39.402 17.664 14.721 1.00 0.00 H new ATOM 0 HB3 LEU A 22 40.412 18.794 13.842 1.00 0.00 H new ATOM 0 HG LEU A 22 39.032 16.373 12.651 1.00 0.00 H new ATOM 0 HD11 LEU A 22 37.579 18.010 11.527 1.00 0.00 H new ATOM 0 HD12 LEU A 22 37.428 18.086 13.298 1.00 0.00 H new ATOM 0 HD13 LEU A 22 38.367 19.324 12.431 1.00 0.00 H new ATOM 0 HD21 LEU A 22 39.714 17.297 10.477 1.00 0.00 H new ATOM 0 HD22 LEU A 22 40.643 18.564 11.312 1.00 0.00 H new ATOM 0 HD23 LEU A 22 41.112 16.856 11.487 1.00 0.00 H new ATOM 416 N LYS A 23 41.510 17.191 16.580 1.00 0.00 N ATOM 417 CA LYS A 23 42.076 17.723 17.808 1.00 0.00 C ATOM 418 C LYS A 23 43.155 16.768 18.323 1.00 0.00 C ATOM 419 O LYS A 23 44.247 17.198 18.691 1.00 0.00 O ATOM 420 CB LYS A 23 40.972 18.010 18.828 1.00 0.00 C ATOM 421 CG LYS A 23 41.487 18.904 19.957 1.00 0.00 C ATOM 422 CD LYS A 23 40.434 19.058 21.057 1.00 0.00 C ATOM 423 CE LYS A 23 40.829 20.160 22.043 1.00 0.00 C ATOM 424 NZ LYS A 23 42.111 19.828 22.704 1.00 0.00 N ATOM 0 H LYS A 23 40.631 16.688 16.699 1.00 0.00 H new ATOM 0 HA LYS A 23 42.560 18.681 17.619 1.00 0.00 H new ATOM 0 HB2 LYS A 23 40.130 18.493 18.332 1.00 0.00 H new ATOM 0 HB3 LYS A 23 40.602 17.072 19.242 1.00 0.00 H new ATOM 0 HG2 LYS A 23 42.398 18.477 20.377 1.00 0.00 H new ATOM 0 HG3 LYS A 23 41.749 19.884 19.559 1.00 0.00 H new ATOM 0 HD2 LYS A 23 39.468 19.294 20.610 1.00 0.00 H new ATOM 0 HD3 LYS A 23 40.317 18.114 21.589 1.00 0.00 H new ATOM 0 HE2 LYS A 23 40.919 21.111 21.518 1.00 0.00 H new ATOM 0 HE3 LYS A 23 40.047 20.283 22.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 42.306 20.523 23.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 42.051 18.877 23.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 42.879 19.850 22.003 1.00 0.00 H new ATOM 438 N GLY A 24 42.811 15.488 18.333 1.00 0.00 N ATOM 439 CA GLY A 24 43.703 14.477 18.875 1.00 0.00 C ATOM 440 C GLY A 24 42.939 13.488 19.758 1.00 0.00 C ATOM 441 O GLY A 24 43.066 12.276 19.591 1.00 0.00 O ATOM 0 H GLY A 24 41.927 15.128 17.974 1.00 0.00 H new ATOM 0 HA2 GLY A 24 44.190 13.941 18.060 1.00 0.00 H new ATOM 0 HA3 GLY A 24 44.491 14.956 19.457 1.00 0.00 H new ATOM 445 N GLU A 25 42.165 14.042 20.679 1.00 0.00 N ATOM 446 CA GLU A 25 41.379 13.224 21.586 1.00 0.00 C ATOM 447 C GLU A 25 40.254 14.053 22.210 1.00 0.00 C ATOM 448 O GLU A 25 39.077 13.746 22.028 1.00 0.00 O ATOM 449 CB GLU A 25 42.263 12.600 22.668 1.00 0.00 C ATOM 450 CG GLU A 25 41.460 11.639 23.546 1.00 0.00 C ATOM 451 CD GLU A 25 42.369 10.921 24.547 1.00 0.00 C ATOM 452 OE1 GLU A 25 43.090 11.638 25.274 1.00 0.00 O ATOM 453 OE2 GLU A 25 42.321 9.673 24.561 1.00 0.00 O ATOM 0 H GLU A 25 42.065 15.048 20.817 1.00 0.00 H new ATOM 0 HA GLU A 25 40.931 12.411 21.014 1.00 0.00 H new ATOM 0 HB2 GLU A 25 43.092 12.066 22.202 1.00 0.00 H new ATOM 0 HB3 GLU A 25 42.697 13.386 23.286 1.00 0.00 H new ATOM 0 HG2 GLU A 25 40.687 12.190 24.082 1.00 0.00 H new ATOM 0 HG3 GLU A 25 40.953 10.906 22.919 1.00 0.00 H new ATOM 460 N LYS A 26 40.656 15.088 22.934 1.00 0.00 N ATOM 461 CA LYS A 26 39.720 15.835 23.757 1.00 0.00 C ATOM 462 C LYS A 26 40.356 17.164 24.167 1.00 0.00 C ATOM 463 O LYS A 26 39.681 18.015 24.695 1.00 0.00 O ATOM 464 CB LYS A 26 39.252 14.985 24.941 1.00 0.00 C ATOM 465 CG LYS A 26 40.415 14.669 25.883 1.00 0.00 C ATOM 466 CD LYS A 26 40.001 13.644 26.940 1.00 0.00 C ATOM 467 CE LYS A 26 41.149 13.366 27.912 1.00 0.00 C ATOM 468 NZ LYS A 26 40.765 12.311 28.878 1.00 0.00 N ATOM 469 OXT LYS A 26 41.618 17.256 23.899 1.00 0.00 O ATOM 0 H LYS A 26 41.618 15.427 22.967 1.00 0.00 H new ATOM 0 HA LYS A 26 38.820 16.074 23.190 1.00 0.00 H new ATOM 0 HB2 LYS A 26 38.471 15.514 25.487 1.00 0.00 H new ATOM 0 HB3 LYS A 26 38.813 14.057 24.576 1.00 0.00 H new ATOM 0 HG2 LYS A 26 41.258 14.285 25.309 1.00 0.00 H new ATOM 0 HG3 LYS A 26 40.752 15.584 26.371 1.00 0.00 H new ATOM 0 HD2 LYS A 26 39.135 14.013 27.490 1.00 0.00 H new ATOM 0 HD3 LYS A 26 39.699 12.717 26.454 1.00 0.00 H new ATOM 0 HE2 LYS A 26 42.035 13.056 27.358 1.00 0.00 H new ATOM 0 HE3 LYS A 26 41.410 14.279 28.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 41.555 12.134 29.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 39.932 12.621 29.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 40.538 11.436 28.364 1.00 0.00 H new TER 483 LYS A 26