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+ -100:sc= 0.0744 (180deg=0) USER MOD Single : A 1 SER OG : rot 96:sc= 0.959 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+ 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=-0.085) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -177:sc= 0.81 (180deg=0.802) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 14.236 1.783 6.666 1.00 0.00 N ATOM 2 CA SER A 1 15.038 2.952 6.986 1.00 0.00 C ATOM 3 C SER A 1 16.481 2.736 6.528 1.00 0.00 C ATOM 4 O SER A 1 16.915 1.600 6.339 1.00 0.00 O ATOM 5 CB SER A 1 14.996 3.254 8.485 1.00 0.00 C ATOM 6 OG SER A 1 15.422 2.141 9.267 1.00 0.00 O ATOM 0 H1 SER A 1 13.692 1.962 5.798 1.00 0.00 H new ATOM 0 H2 SER A 1 14.859 0.963 6.521 1.00 0.00 H new ATOM 0 H3 SER A 1 13.582 1.586 7.450 1.00 0.00 H new ATOM 0 HA SER A 1 14.620 3.810 6.458 1.00 0.00 H new ATOM 0 HB2 SER A 1 15.632 4.112 8.700 1.00 0.00 H new ATOM 0 HB3 SER A 1 13.981 3.530 8.771 1.00 0.00 H new ATOM 0 HG SER A 1 16.371 2.242 9.491 1.00 0.00 H new ATOM 12 N MET A 2 17.188 3.845 6.362 1.00 0.00 N ATOM 13 CA MET A 2 18.576 3.791 5.935 1.00 0.00 C ATOM 14 C MET A 2 19.486 3.349 7.083 1.00 0.00 C ATOM 15 O MET A 2 20.490 2.675 6.860 1.00 0.00 O ATOM 16 CB MET A 2 19.012 5.172 5.440 1.00 0.00 C ATOM 17 CG MET A 2 18.290 5.541 4.142 1.00 0.00 C ATOM 18 SD MET A 2 18.753 7.189 3.634 1.00 0.00 S ATOM 19 CE MET A 2 17.766 7.346 2.155 1.00 0.00 C ATOM 0 H MET A 2 16.825 4.786 6.516 1.00 0.00 H new ATOM 0 HA MET A 2 18.661 3.063 5.128 1.00 0.00 H new ATOM 0 HB2 MET A 2 18.800 5.920 6.204 1.00 0.00 H new ATOM 0 HB3 MET A 2 20.090 5.180 5.276 1.00 0.00 H new ATOM 0 HG2 MET A 2 18.543 4.826 3.359 1.00 0.00 H new ATOM 0 HG3 MET A 2 17.211 5.486 4.288 1.00 0.00 H new ATOM 0 HE1 MET A 2 17.935 8.325 1.707 1.00 0.00 H new ATOM 0 HE2 MET A 2 18.048 6.568 1.445 1.00 0.00 H new ATOM 0 HE3 MET A 2 16.711 7.241 2.409 1.00 0.00 H new ATOM 29 N TRP A 3 19.101 3.747 8.287 1.00 0.00 N ATOM 30 CA TRP A 3 19.932 3.507 9.455 1.00 0.00 C ATOM 31 C TRP A 3 19.308 2.358 10.250 1.00 0.00 C ATOM 32 O TRP A 3 18.107 2.107 10.147 1.00 0.00 O ATOM 33 CB TRP A 3 20.098 4.783 10.282 1.00 0.00 C ATOM 34 CG TRP A 3 20.478 6.015 9.456 1.00 0.00 C ATOM 35 CD1 TRP A 3 21.706 6.473 9.175 1.00 0.00 C ATOM 36 CD2 TRP A 3 19.568 6.931 8.812 1.00 0.00 C ATOM 37 NE1 TRP A 3 21.654 7.614 8.401 1.00 0.00 N ATOM 38 CE2 TRP A 3 20.314 7.901 8.172 1.00 0.00 C ATOM 39 CE3 TRP A 3 18.163 6.940 8.770 1.00 0.00 C ATOM 40 CZ2 TRP A 3 19.741 8.952 7.444 1.00 0.00 C ATOM 41 CZ3 TRP A 3 17.606 7.997 8.040 1.00 0.00 C ATOM 42 CH2 TRP A 3 18.342 8.982 7.390 1.00 0.00 C ATOM 0 H TRP A 3 18.225 4.234 8.479 1.00 0.00 H new ATOM 0 HA TRP A 3 20.941 3.219 9.158 1.00 0.00 H new ATOM 0 HB2 TRP A 3 19.166 4.985 10.810 1.00 0.00 H new ATOM 0 HB3 TRP A 3 20.864 4.616 11.040 1.00 0.00 H new ATOM 0 HD1 TRP A 3 22.621 6.008 9.512 1.00 0.00 H new ATOM 0 HE1 TRP A 3 22.453 8.149 8.060 1.00 0.00 H new ATOM 0 HE3 TRP A 3 17.561 6.191 9.262 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 20.346 9.699 6.951 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 16.529 8.051 7.977 1.00 0.00 H new ATOM 0 HH2 TRP A 3 17.837 9.766 6.846 1.00 0.00 H new ATOM 53 N SER A 4 20.150 1.690 11.024 1.00 0.00 N ATOM 54 CA SER A 4 19.686 0.611 11.879 1.00 0.00 C ATOM 55 C SER A 4 20.603 0.478 13.097 1.00 0.00 C ATOM 56 O SER A 4 21.816 0.643 12.986 1.00 0.00 O ATOM 57 CB SER A 4 19.625 -0.712 11.114 1.00 0.00 C ATOM 58 OG SER A 4 19.073 -1.761 11.906 1.00 0.00 O ATOM 0 H SER A 4 21.152 1.875 11.077 1.00 0.00 H new ATOM 0 HA SER A 4 18.677 0.851 12.215 1.00 0.00 H new ATOM 0 HB2 SER A 4 19.024 -0.583 10.214 1.00 0.00 H new ATOM 0 HB3 SER A 4 20.628 -0.991 10.791 1.00 0.00 H new ATOM 0 HG SER A 4 19.049 -2.589 11.382 1.00 0.00 H new ATOM 64 N GLY A 5 19.985 0.182 14.232 1.00 0.00 N ATOM 65 CA GLY A 5 20.710 0.153 15.491 1.00 0.00 C ATOM 66 C GLY A 5 21.073 1.567 15.948 1.00 0.00 C ATOM 67 O GLY A 5 20.394 2.141 16.798 1.00 0.00 O ATOM 0 H GLY A 5 18.992 -0.039 14.306 1.00 0.00 H new ATOM 0 HA2 GLY A 5 20.102 -0.335 16.253 1.00 0.00 H new ATOM 0 HA3 GLY A 5 21.617 -0.441 15.379 1.00 0.00 H new ATOM 71 N MET A 6 22.142 2.087 15.364 1.00 0.00 N ATOM 72 CA MET A 6 22.598 3.427 15.695 1.00 0.00 C ATOM 73 C MET A 6 22.245 4.416 14.583 1.00 0.00 C ATOM 74 O MET A 6 22.227 4.056 13.408 1.00 0.00 O ATOM 75 CB MET A 6 24.115 3.413 15.903 1.00 0.00 C ATOM 76 CG MET A 6 24.502 2.471 17.045 1.00 0.00 C ATOM 77 SD MET A 6 26.248 2.615 17.388 1.00 0.00 S ATOM 78 CE MET A 6 26.434 1.315 18.597 1.00 0.00 C ATOM 0 H MET A 6 22.706 1.605 14.664 1.00 0.00 H new ATOM 0 HA MET A 6 22.099 3.745 16.611 1.00 0.00 H new ATOM 0 HB2 MET A 6 24.609 3.098 14.984 1.00 0.00 H new ATOM 0 HB3 MET A 6 24.465 4.421 16.124 1.00 0.00 H new ATOM 0 HG2 MET A 6 23.926 2.713 17.938 1.00 0.00 H new ATOM 0 HG3 MET A 6 24.259 1.443 16.778 1.00 0.00 H new ATOM 0 HE1 MET A 6 27.473 1.266 18.921 1.00 0.00 H new ATOM 0 HE2 MET A 6 25.795 1.522 19.456 1.00 0.00 H new ATOM 0 HE3 MET A 6 26.147 0.362 18.153 1.00 0.00 H new ATOM 88 N TRP A 7 21.972 5.646 14.995 1.00 0.00 N ATOM 89 CA TRP A 7 21.870 6.746 14.050 1.00 0.00 C ATOM 90 C TRP A 7 22.365 8.015 14.748 1.00 0.00 C ATOM 91 O TRP A 7 23.339 8.627 14.312 1.00 0.00 O ATOM 92 CB TRP A 7 20.444 6.876 13.513 1.00 0.00 C ATOM 93 CG TRP A 7 20.268 7.991 12.481 1.00 0.00 C ATOM 94 CD1 TRP A 7 21.221 8.678 11.837 1.00 0.00 C ATOM 95 CD2 TRP A 7 19.017 8.523 11.995 1.00 0.00 C ATOM 96 NE1 TRP A 7 20.679 9.611 10.976 1.00 0.00 N ATOM 97 CE2 TRP A 7 19.296 9.513 11.075 1.00 0.00 C ATOM 98 CE3 TRP A 7 17.694 8.181 12.323 1.00 0.00 C ATOM 99 CZ2 TRP A 7 18.304 10.241 10.407 1.00 0.00 C ATOM 100 CZ3 TRP A 7 16.713 8.917 11.646 1.00 0.00 C ATOM 101 CH2 TRP A 7 16.978 9.917 10.718 1.00 0.00 C ATOM 0 H TRP A 7 21.818 5.905 15.970 1.00 0.00 H new ATOM 0 HA TRP A 7 22.494 6.564 13.175 1.00 0.00 H new ATOM 0 HB2 TRP A 7 20.148 5.928 13.063 1.00 0.00 H new ATOM 0 HB3 TRP A 7 19.767 7.057 14.348 1.00 0.00 H new ATOM 0 HD1 TRP A 7 22.281 8.521 11.974 1.00 0.00 H new ATOM 0 HE1 TRP A 7 21.198 10.254 10.378 1.00 0.00 H new ATOM 0 HE3 TRP A 7 17.452 7.411 13.041 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 18.549 11.011 9.690 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 15.679 8.692 11.860 1.00 0.00 H new ATOM 0 HH2 TRP A 7 16.165 10.442 10.239 1.00 0.00 H new ATOM 112 N ARG A 8 21.670 8.373 15.818 1.00 0.00 N ATOM 113 CA ARG A 8 22.086 9.497 16.638 1.00 0.00 C ATOM 114 C ARG A 8 23.385 9.165 17.376 1.00 0.00 C ATOM 115 O ARG A 8 24.241 10.030 17.554 1.00 0.00 O ATOM 116 CB ARG A 8 21.007 9.864 17.659 1.00 0.00 C ATOM 117 CG ARG A 8 19.776 10.454 16.967 1.00 0.00 C ATOM 118 CD ARG A 8 18.708 10.846 17.991 1.00 0.00 C ATOM 119 NE ARG A 8 17.536 11.429 17.300 1.00 0.00 N ATOM 120 CZ ARG A 8 16.432 11.858 17.928 1.00 0.00 C ATOM 121 NH1 ARG A 8 16.348 11.783 19.263 1.00 0.00 N ATOM 122 NH2 ARG A 8 15.412 12.361 17.219 1.00 0.00 N ATOM 0 H ARG A 8 20.822 7.904 16.136 1.00 0.00 H new ATOM 0 HA ARG A 8 22.248 10.348 15.976 1.00 0.00 H new ATOM 0 HB2 ARG A 8 20.721 8.978 18.225 1.00 0.00 H new ATOM 0 HB3 ARG A 8 21.407 10.583 18.374 1.00 0.00 H new ATOM 0 HG2 ARG A 8 20.066 11.329 16.385 1.00 0.00 H new ATOM 0 HG3 ARG A 8 19.364 9.727 16.267 1.00 0.00 H new ATOM 0 HD2 ARG A 8 18.404 9.971 18.565 1.00 0.00 H new ATOM 0 HD3 ARG A 8 19.118 11.566 18.700 1.00 0.00 H new ATOM 0 HE ARG A 8 17.570 11.509 16.284 1.00 0.00 H new ATOM 0 HH11 ARG A 8 17.124 11.399 19.802 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.508 12.110 19.740 1.00 0.00 H new ATOM 0 HH21 ARG A 8 15.476 12.417 16.203 1.00 0.00 H new ATOM 0 HH22 ARG A 8 14.572 12.688 17.696 1.00 0.00 H new ATOM 136 N ARG A 9 23.491 7.909 17.785 1.00 0.00 N ATOM 137 CA ARG A 9 24.701 7.431 18.431 1.00 0.00 C ATOM 138 C ARG A 9 25.822 7.267 17.402 1.00 0.00 C ATOM 139 O ARG A 9 27.001 7.342 17.745 1.00 0.00 O ATOM 140 CB ARG A 9 24.460 6.093 19.130 1.00 0.00 C ATOM 141 CG ARG A 9 23.524 6.261 20.329 1.00 0.00 C ATOM 142 CD ARG A 9 23.276 4.921 21.024 1.00 0.00 C ATOM 143 NE ARG A 9 22.349 5.105 22.163 1.00 0.00 N ATOM 144 CZ ARG A 9 21.913 4.108 22.945 1.00 0.00 C ATOM 145 NH1 ARG A 9 22.331 2.854 22.728 1.00 0.00 N ATOM 146 NH2 ARG A 9 21.061 4.367 23.946 1.00 0.00 N ATOM 0 H ARG A 9 22.758 7.208 17.681 1.00 0.00 H new ATOM 0 HA ARG A 9 24.993 8.170 19.177 1.00 0.00 H new ATOM 0 HB2 ARG A 9 24.029 5.383 18.425 1.00 0.00 H new ATOM 0 HB3 ARG A 9 25.411 5.676 19.462 1.00 0.00 H new ATOM 0 HG2 ARG A 9 23.958 6.967 21.037 1.00 0.00 H new ATOM 0 HG3 ARG A 9 22.576 6.684 19.998 1.00 0.00 H new ATOM 0 HD2 ARG A 9 22.857 4.207 20.315 1.00 0.00 H new ATOM 0 HD3 ARG A 9 24.220 4.505 21.376 1.00 0.00 H new ATOM 0 HE ARG A 9 22.022 6.050 22.365 1.00 0.00 H new ATOM 0 HH11 ARG A 9 22.981 2.658 21.967 1.00 0.00 H new ATOM 0 HH12 ARG A 9 21.999 2.095 23.324 1.00 0.00 H new ATOM 0 HH21 ARG A 9 20.745 5.322 24.112 1.00 0.00 H new ATOM 0 HH22 ARG A 9 20.729 3.609 24.542 1.00 0.00 H new ATOM 160 N LYS A 10 25.415 7.045 16.161 1.00 0.00 N ATOM 161 CA LYS A 10 26.367 6.937 15.069 1.00 0.00 C ATOM 162 C LYS A 10 26.923 8.324 14.743 1.00 0.00 C ATOM 163 O LYS A 10 28.108 8.469 14.448 1.00 0.00 O ATOM 164 CB LYS A 10 25.729 6.234 13.869 1.00 0.00 C ATOM 165 CG LYS A 10 26.676 5.185 13.282 1.00 0.00 C ATOM 166 CD LYS A 10 26.057 4.514 12.053 1.00 0.00 C ATOM 167 CE LYS A 10 27.011 3.478 11.456 1.00 0.00 C ATOM 168 NZ LYS A 10 26.394 2.824 10.280 1.00 0.00 N ATOM 0 H LYS A 10 24.438 6.937 15.887 1.00 0.00 H new ATOM 0 HA LYS A 10 27.212 6.315 15.362 1.00 0.00 H new ATOM 0 HB2 LYS A 10 24.797 5.758 14.175 1.00 0.00 H new ATOM 0 HB3 LYS A 10 25.476 6.969 13.105 1.00 0.00 H new ATOM 0 HG2 LYS A 10 27.620 5.655 13.007 1.00 0.00 H new ATOM 0 HG3 LYS A 10 26.903 4.432 14.037 1.00 0.00 H new ATOM 0 HD2 LYS A 10 25.119 4.033 12.331 1.00 0.00 H new ATOM 0 HD3 LYS A 10 25.819 5.269 11.304 1.00 0.00 H new ATOM 0 HE2 LYS A 10 27.944 3.960 11.164 1.00 0.00 H new ATOM 0 HE3 LYS A 10 27.260 2.729 12.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 27.054 2.123 9.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 25.516 2.348 10.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 26.178 3.541 9.558 1.00 0.00 H new ATOM 182 N LEU A 11 26.040 9.311 14.807 1.00 0.00 N ATOM 183 CA LEU A 11 26.433 10.685 14.547 1.00 0.00 C ATOM 184 C LEU A 11 27.286 11.197 15.709 1.00 0.00 C ATOM 185 O LEU A 11 28.184 12.014 15.513 1.00 0.00 O ATOM 186 CB LEU A 11 25.203 11.548 14.258 1.00 0.00 C ATOM 187 CG LEU A 11 24.501 11.291 12.923 1.00 0.00 C ATOM 188 CD1 LEU A 11 23.059 11.799 12.956 1.00 0.00 C ATOM 189 CD2 LEU A 11 25.294 11.892 11.762 1.00 0.00 C ATOM 0 H LEU A 11 25.054 9.186 15.035 1.00 0.00 H new ATOM 0 HA LEU A 11 27.051 10.741 13.651 1.00 0.00 H new ATOM 0 HB2 LEU A 11 24.481 11.396 15.060 1.00 0.00 H new ATOM 0 HB3 LEU A 11 25.503 12.595 14.292 1.00 0.00 H new ATOM 0 HG LEU A 11 24.459 10.214 12.760 1.00 0.00 H new ATOM 0 HD11 LEU A 11 22.583 11.604 11.995 1.00 0.00 H new ATOM 0 HD12 LEU A 11 22.510 11.284 13.744 1.00 0.00 H new ATOM 0 HD13 LEU A 11 23.055 12.871 13.152 1.00 0.00 H new ATOM 0 HD21 LEU A 11 24.773 11.695 10.825 1.00 0.00 H new ATOM 0 HD22 LEU A 11 25.389 12.968 11.905 1.00 0.00 H new ATOM 0 HD23 LEU A 11 26.286 11.442 11.727 1.00 0.00 H new ATOM 201 N LYS A 12 26.972 10.696 16.896 1.00 0.00 N ATOM 202 CA LYS A 12 27.763 11.012 18.074 1.00 0.00 C ATOM 203 C LYS A 12 29.158 10.402 17.923 1.00 0.00 C ATOM 204 O LYS A 12 30.157 11.039 18.258 1.00 0.00 O ATOM 205 CB LYS A 12 27.033 10.570 19.343 1.00 0.00 C ATOM 206 CG LYS A 12 27.780 11.034 20.596 1.00 0.00 C ATOM 207 CD LYS A 12 27.019 10.643 21.864 1.00 0.00 C ATOM 208 CE LYS A 12 27.774 11.095 23.116 1.00 0.00 C ATOM 209 NZ LYS A 12 27.026 10.716 24.336 1.00 0.00 N ATOM 0 H LYS A 12 26.182 10.074 17.067 1.00 0.00 H new ATOM 0 HA LYS A 12 27.894 12.090 18.168 1.00 0.00 H new ATOM 0 HB2 LYS A 12 26.022 10.978 19.346 1.00 0.00 H new ATOM 0 HB3 LYS A 12 26.939 9.484 19.353 1.00 0.00 H new ATOM 0 HG2 LYS A 12 28.776 10.592 20.615 1.00 0.00 H new ATOM 0 HG3 LYS A 12 27.912 12.116 20.566 1.00 0.00 H new ATOM 0 HD2 LYS A 12 26.027 11.093 21.851 1.00 0.00 H new ATOM 0 HD3 LYS A 12 26.878 9.562 21.890 1.00 0.00 H new ATOM 0 HE2 LYS A 12 28.765 10.642 23.134 1.00 0.00 H new ATOM 0 HE3 LYS A 12 27.918 12.175 23.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 27.551 11.030 25.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 26.090 11.169 24.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 26.911 9.683 24.365 1.00 0.00 H new ATOM 223 N LYS A 13 29.184 9.177 17.422 1.00 0.00 N ATOM 224 CA LYS A 13 30.441 8.478 17.215 1.00 0.00 C ATOM 225 C LYS A 13 31.255 9.207 16.145 1.00 0.00 C ATOM 226 O LYS A 13 32.477 9.303 16.247 1.00 0.00 O ATOM 227 CB LYS A 13 30.188 7.004 16.896 1.00 0.00 C ATOM 228 CG LYS A 13 31.505 6.230 16.797 1.00 0.00 C ATOM 229 CD LYS A 13 31.249 4.737 16.584 1.00 0.00 C ATOM 230 CE LYS A 13 32.566 3.964 16.484 1.00 0.00 C ATOM 231 NZ LYS A 13 32.306 2.522 16.278 1.00 0.00 N ATOM 0 H LYS A 13 28.354 8.649 17.153 1.00 0.00 H new ATOM 0 HA LYS A 13 31.035 8.485 18.129 1.00 0.00 H new ATOM 0 HB2 LYS A 13 29.560 6.563 17.671 1.00 0.00 H new ATOM 0 HB3 LYS A 13 29.641 6.920 15.957 1.00 0.00 H new ATOM 0 HG2 LYS A 13 32.100 6.622 15.972 1.00 0.00 H new ATOM 0 HG3 LYS A 13 32.086 6.377 17.707 1.00 0.00 H new ATOM 0 HD2 LYS A 13 30.655 4.345 17.409 1.00 0.00 H new ATOM 0 HD3 LYS A 13 30.667 4.590 15.674 1.00 0.00 H new ATOM 0 HE2 LYS A 13 33.162 4.354 15.658 1.00 0.00 H new ATOM 0 HE3 LYS A 13 33.149 4.108 17.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 33.210 2.012 16.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 31.756 2.150 17.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 31.769 2.388 15.398 1.00 0.00 H new ATOM 245 N LEU A 14 30.545 9.705 15.142 1.00 0.00 N ATOM 246 CA LEU A 14 31.181 10.463 14.078 1.00 0.00 C ATOM 247 C LEU A 14 31.845 11.707 14.672 1.00 0.00 C ATOM 248 O LEU A 14 33.013 11.981 14.401 1.00 0.00 O ATOM 249 CB LEU A 14 30.176 10.773 12.968 1.00 0.00 C ATOM 250 CG LEU A 14 30.756 11.382 11.690 1.00 0.00 C ATOM 251 CD1 LEU A 14 31.626 10.369 10.945 1.00 0.00 C ATOM 252 CD2 LEU A 14 29.647 11.950 10.801 1.00 0.00 C ATOM 0 H LEU A 14 29.535 9.598 15.044 1.00 0.00 H new ATOM 0 HA LEU A 14 31.969 9.874 13.608 1.00 0.00 H new ATOM 0 HB2 LEU A 14 29.659 9.850 12.705 1.00 0.00 H new ATOM 0 HB3 LEU A 14 29.426 11.457 13.365 1.00 0.00 H new ATOM 0 HG LEU A 14 31.401 12.214 11.971 1.00 0.00 H new ATOM 0 HD11 LEU A 14 32.025 10.828 10.041 1.00 0.00 H new ATOM 0 HD12 LEU A 14 32.449 10.055 11.587 1.00 0.00 H new ATOM 0 HD13 LEU A 14 31.024 9.501 10.676 1.00 0.00 H new ATOM 0 HD21 LEU A 14 30.086 12.377 9.899 1.00 0.00 H new ATOM 0 HD22 LEU A 14 28.957 11.152 10.526 1.00 0.00 H new ATOM 0 HD23 LEU A 14 29.107 12.726 11.344 1.00 0.00 H new ATOM 264 N ARG A 15 31.071 12.429 15.470 1.00 0.00 N ATOM 265 CA ARG A 15 31.592 13.593 16.166 1.00 0.00 C ATOM 266 C ARG A 15 32.858 13.224 16.942 1.00 0.00 C ATOM 267 O ARG A 15 33.904 13.848 16.765 1.00 0.00 O ATOM 268 CB ARG A 15 30.556 14.164 17.136 1.00 0.00 C ATOM 269 CG ARG A 15 30.484 15.688 17.025 1.00 0.00 C ATOM 270 CD ARG A 15 29.523 16.269 18.064 1.00 0.00 C ATOM 271 NE ARG A 15 29.486 17.744 17.952 1.00 0.00 N ATOM 272 CZ ARG A 15 28.757 18.540 18.746 1.00 0.00 C ATOM 273 NH1 ARG A 15 27.981 18.006 19.698 1.00 0.00 N ATOM 274 NH2 ARG A 15 28.805 19.870 18.587 1.00 0.00 N ATOM 0 H ARG A 15 30.087 12.230 15.650 1.00 0.00 H new ATOM 0 HA ARG A 15 31.828 14.349 15.417 1.00 0.00 H new ATOM 0 HB2 ARG A 15 29.577 13.734 16.924 1.00 0.00 H new ATOM 0 HB3 ARG A 15 30.814 13.882 18.157 1.00 0.00 H new ATOM 0 HG2 ARG A 15 31.478 16.114 17.165 1.00 0.00 H new ATOM 0 HG3 ARG A 15 30.156 15.968 16.024 1.00 0.00 H new ATOM 0 HD2 ARG A 15 28.524 15.860 17.916 1.00 0.00 H new ATOM 0 HD3 ARG A 15 29.840 15.980 19.066 1.00 0.00 H new ATOM 0 HE ARG A 15 30.051 18.182 17.225 1.00 0.00 H new ATOM 0 HH11 ARG A 15 27.945 16.994 19.818 1.00 0.00 H new ATOM 0 HH12 ARG A 15 27.426 18.612 20.303 1.00 0.00 H new ATOM 0 HH21 ARG A 15 29.396 20.276 17.862 1.00 0.00 H new ATOM 0 HH22 ARG A 15 28.250 20.476 19.191 1.00 0.00 H new ATOM 288 N ASN A 16 32.724 12.211 17.786 1.00 0.00 N ATOM 289 CA ASN A 16 33.807 11.827 18.674 1.00 0.00 C ATOM 290 C ASN A 16 35.058 11.526 17.846 1.00 0.00 C ATOM 291 O ASN A 16 36.153 11.974 18.184 1.00 0.00 O ATOM 292 CB ASN A 16 33.450 10.568 19.467 1.00 0.00 C ATOM 293 CG ASN A 16 34.519 10.259 20.516 1.00 0.00 C ATOM 294 OD1 ASN A 16 35.433 9.480 20.300 1.00 0.00 O ATOM 295 ND2 ASN A 16 34.356 10.912 21.663 1.00 0.00 N ATOM 0 H ASN A 16 31.880 11.644 17.873 1.00 0.00 H new ATOM 0 HA ASN A 16 33.983 12.651 19.366 1.00 0.00 H new ATOM 0 HB2 ASN A 16 32.485 10.703 19.955 1.00 0.00 H new ATOM 0 HB3 ASN A 16 33.348 9.722 18.787 1.00 0.00 H new ATOM 0 HD21 ASN A 16 35.018 10.774 22.427 1.00 0.00 H new ATOM 0 HD22 ASN A 16 33.569 11.550 21.779 1.00 0.00 H new ATOM 302 N ALA A 17 34.854 10.770 16.777 1.00 0.00 N ATOM 303 CA ALA A 17 35.962 10.343 15.940 1.00 0.00 C ATOM 304 C ALA A 17 36.583 11.564 15.261 1.00 0.00 C ATOM 305 O ALA A 17 37.803 11.660 15.144 1.00 0.00 O ATOM 306 CB ALA A 17 35.469 9.302 14.933 1.00 0.00 C ATOM 0 H ALA A 17 33.938 10.442 16.471 1.00 0.00 H new ATOM 0 HA ALA A 17 36.739 9.871 16.542 1.00 0.00 H new ATOM 0 HB1 ALA A 17 36.300 8.981 14.305 1.00 0.00 H new ATOM 0 HB2 ALA A 17 35.065 8.442 15.467 1.00 0.00 H new ATOM 0 HB3 ALA A 17 34.690 9.740 14.309 1.00 0.00 H new ATOM 312 N LEU A 18 35.714 12.467 14.829 1.00 0.00 N ATOM 313 CA LEU A 18 36.158 13.645 14.104 1.00 0.00 C ATOM 314 C LEU A 18 37.021 14.511 15.024 1.00 0.00 C ATOM 315 O LEU A 18 38.027 15.070 14.591 1.00 0.00 O ATOM 316 CB LEU A 18 34.963 14.386 13.504 1.00 0.00 C ATOM 317 CG LEU A 18 35.285 15.671 12.738 1.00 0.00 C ATOM 318 CD1 LEU A 18 36.184 15.381 11.535 1.00 0.00 C ATOM 319 CD2 LEU A 18 34.004 16.405 12.333 1.00 0.00 C ATOM 0 H LEU A 18 34.705 12.406 14.967 1.00 0.00 H new ATOM 0 HA LEU A 18 36.783 13.358 13.258 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.441 13.707 12.831 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.271 14.631 14.310 1.00 0.00 H new ATOM 0 HG LEU A 18 35.839 16.334 13.402 1.00 0.00 H new ATOM 0 HD11 LEU A 18 36.398 16.311 11.008 1.00 0.00 H new ATOM 0 HD12 LEU A 18 37.118 14.935 11.878 1.00 0.00 H new ATOM 0 HD13 LEU A 18 35.678 14.690 10.861 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.262 17.314 11.790 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.401 15.760 11.694 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.435 16.664 13.226 1.00 0.00 H new ATOM 331 N LYS A 19 36.595 14.595 16.275 1.00 0.00 N ATOM 332 CA LYS A 19 37.295 15.413 17.251 1.00 0.00 C ATOM 333 C LYS A 19 38.680 14.817 17.511 1.00 0.00 C ATOM 334 O LYS A 19 39.648 15.550 17.704 1.00 0.00 O ATOM 335 CB LYS A 19 36.449 15.580 18.515 1.00 0.00 C ATOM 336 CG LYS A 19 37.118 16.544 19.498 1.00 0.00 C ATOM 337 CD LYS A 19 36.209 16.822 20.697 1.00 0.00 C ATOM 338 CE LYS A 19 36.882 17.776 21.686 1.00 0.00 C ATOM 339 NZ LYS A 19 35.994 18.036 22.841 1.00 0.00 N ATOM 0 H LYS A 19 35.773 14.110 16.636 1.00 0.00 H new ATOM 0 HA LYS A 19 37.450 16.420 16.864 1.00 0.00 H new ATOM 0 HB2 LYS A 19 35.460 15.954 18.249 1.00 0.00 H new ATOM 0 HB3 LYS A 19 36.305 14.610 18.992 1.00 0.00 H new ATOM 0 HG2 LYS A 19 38.062 16.121 19.843 1.00 0.00 H new ATOM 0 HG3 LYS A 19 37.354 17.480 18.991 1.00 0.00 H new ATOM 0 HD2 LYS A 19 35.269 17.253 20.353 1.00 0.00 H new ATOM 0 HD3 LYS A 19 35.966 15.885 21.198 1.00 0.00 H new ATOM 0 HE2 LYS A 19 37.822 17.347 22.032 1.00 0.00 H new ATOM 0 HE3 LYS A 19 37.124 18.715 21.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 36.466 18.685 23.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 35.107 18.465 22.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 35.784 17.140 23.326 1.00 0.00 H new ATOM 353 N LYS A 20 38.729 13.493 17.507 1.00 0.00 N ATOM 354 CA LYS A 20 39.977 12.790 17.750 1.00 0.00 C ATOM 355 C LYS A 20 40.917 13.004 16.563 1.00 0.00 C ATOM 356 O LYS A 20 42.134 13.060 16.733 1.00 0.00 O ATOM 357 CB LYS A 20 39.710 11.317 18.066 1.00 0.00 C ATOM 358 CG LYS A 20 39.145 11.152 19.478 1.00 0.00 C ATOM 359 CD LYS A 20 38.682 9.714 19.719 1.00 0.00 C ATOM 360 CE LYS A 20 39.873 8.755 19.761 1.00 0.00 C ATOM 361 NZ LYS A 20 39.457 7.434 20.283 1.00 0.00 N ATOM 0 H LYS A 20 37.925 12.889 17.339 1.00 0.00 H new ATOM 0 HA LYS A 20 40.477 13.195 18.630 1.00 0.00 H new ATOM 0 HB2 LYS A 20 39.008 10.907 17.340 1.00 0.00 H new ATOM 0 HB3 LYS A 20 40.635 10.748 17.972 1.00 0.00 H new ATOM 0 HG2 LYS A 20 39.905 11.421 20.211 1.00 0.00 H new ATOM 0 HG3 LYS A 20 38.308 11.836 19.621 1.00 0.00 H new ATOM 0 HD2 LYS A 20 38.132 9.658 20.658 1.00 0.00 H new ATOM 0 HD3 LYS A 20 37.995 9.412 18.929 1.00 0.00 H new ATOM 0 HE2 LYS A 20 40.292 8.642 18.761 1.00 0.00 H new ATOM 0 HE3 LYS A 20 40.660 9.170 20.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 40.277 6.795 20.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 39.079 7.545 21.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 38.722 7.033 19.666 1.00 0.00 H new ATOM 375 N LYS A 21 40.318 13.117 15.386 1.00 0.00 N ATOM 376 CA LYS A 21 41.086 13.332 14.172 1.00 0.00 C ATOM 377 C LYS A 21 41.656 14.751 14.179 1.00 0.00 C ATOM 378 O LYS A 21 42.807 14.964 13.800 1.00 0.00 O ATOM 379 CB LYS A 21 40.238 13.016 12.939 1.00 0.00 C ATOM 380 CG LYS A 21 40.080 11.505 12.754 1.00 0.00 C ATOM 381 CD LYS A 21 39.104 11.190 11.619 1.00 0.00 C ATOM 382 CE LYS A 21 38.964 9.680 11.420 1.00 0.00 C ATOM 383 NZ LYS A 21 38.101 9.389 10.253 1.00 0.00 N ATOM 0 H LYS A 21 39.309 13.064 15.248 1.00 0.00 H new ATOM 0 HA LYS A 21 41.934 12.648 14.131 1.00 0.00 H new ATOM 0 HB2 LYS A 21 39.256 13.478 13.041 1.00 0.00 H new ATOM 0 HB3 LYS A 21 40.703 13.448 12.053 1.00 0.00 H new ATOM 0 HG2 LYS A 21 41.050 11.058 12.538 1.00 0.00 H new ATOM 0 HG3 LYS A 21 39.722 11.057 13.681 1.00 0.00 H new ATOM 0 HD2 LYS A 21 38.129 11.623 11.842 1.00 0.00 H new ATOM 0 HD3 LYS A 21 39.454 11.651 10.695 1.00 0.00 H new ATOM 0 HE2 LYS A 21 39.948 9.234 11.273 1.00 0.00 H new ATOM 0 HE3 LYS A 21 38.539 9.227 12.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 38.016 8.360 10.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 37.158 9.798 10.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 38.522 9.805 9.398 1.00 0.00 H new ATOM 397 N LEU A 22 40.824 15.687 14.614 1.00 0.00 N ATOM 398 CA LEU A 22 41.218 17.085 14.642 1.00 0.00 C ATOM 399 C LEU A 22 42.268 17.293 15.735 1.00 0.00 C ATOM 400 O LEU A 22 43.188 18.093 15.574 1.00 0.00 O ATOM 401 CB LEU A 22 39.990 17.986 14.790 1.00 0.00 C ATOM 402 CG LEU A 22 39.041 18.028 13.590 1.00 0.00 C ATOM 403 CD1 LEU A 22 37.673 18.579 13.993 1.00 0.00 C ATOM 404 CD2 LEU A 22 39.658 18.816 12.431 1.00 0.00 C ATOM 0 H LEU A 22 39.878 15.504 14.950 1.00 0.00 H new ATOM 0 HA LEU A 22 41.680 17.369 13.697 1.00 0.00 H new ATOM 0 HB2 LEU A 22 39.426 17.658 15.663 1.00 0.00 H new ATOM 0 HB3 LEU A 22 40.331 19.001 14.994 1.00 0.00 H new ATOM 0 HG LEU A 22 38.887 17.007 13.240 1.00 0.00 H new ATOM 0 HD11 LEU A 22 37.018 18.598 13.122 1.00 0.00 H new ATOM 0 HD12 LEU A 22 37.236 17.942 14.762 1.00 0.00 H new ATOM 0 HD13 LEU A 22 37.789 19.590 14.383 1.00 0.00 H new ATOM 0 HD21 LEU A 22 38.964 18.831 11.591 1.00 0.00 H new ATOM 0 HD22 LEU A 22 39.860 19.838 12.753 1.00 0.00 H new ATOM 0 HD23 LEU A 22 40.590 18.341 12.123 1.00 0.00 H new ATOM 416 N LYS A 23 42.096 16.558 16.824 1.00 0.00 N ATOM 417 CA LYS A 23 43.024 16.642 17.938 1.00 0.00 C ATOM 418 C LYS A 23 44.331 15.940 17.562 1.00 0.00 C ATOM 419 O LYS A 23 45.413 16.400 17.922 1.00 0.00 O ATOM 420 CB LYS A 23 42.380 16.097 19.214 1.00 0.00 C ATOM 421 CG LYS A 23 43.381 16.083 20.372 1.00 0.00 C ATOM 422 CD LYS A 23 42.690 15.728 21.690 1.00 0.00 C ATOM 423 CE LYS A 23 43.718 15.425 22.782 1.00 0.00 C ATOM 424 NZ LYS A 23 43.039 15.038 24.039 1.00 0.00 N ATOM 0 H LYS A 23 41.327 15.901 16.958 1.00 0.00 H new ATOM 0 HA LYS A 23 43.270 17.682 18.151 1.00 0.00 H new ATOM 0 HB2 LYS A 23 41.519 16.709 19.481 1.00 0.00 H new ATOM 0 HB3 LYS A 23 42.010 15.087 19.036 1.00 0.00 H new ATOM 0 HG2 LYS A 23 44.171 15.361 20.166 1.00 0.00 H new ATOM 0 HG3 LYS A 23 43.856 17.060 20.458 1.00 0.00 H new ATOM 0 HD2 LYS A 23 42.052 16.554 22.005 1.00 0.00 H new ATOM 0 HD3 LYS A 23 42.043 14.863 21.544 1.00 0.00 H new ATOM 0 HE2 LYS A 23 44.378 14.621 22.456 1.00 0.00 H new ATOM 0 HE3 LYS A 23 44.344 16.301 22.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 43.748 14.885 24.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 42.389 15.796 24.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 42.502 14.161 23.887 1.00 0.00 H new ATOM 438 N GLY A 24 44.187 14.837 16.842 1.00 0.00 N ATOM 439 CA GLY A 24 45.306 13.939 16.616 1.00 0.00 C ATOM 440 C GLY A 24 45.534 13.031 17.826 1.00 0.00 C ATOM 441 O GLY A 24 46.674 12.755 18.194 1.00 0.00 O ATOM 0 H GLY A 24 43.312 14.545 16.407 1.00 0.00 H new ATOM 0 HA2 GLY A 24 45.116 13.331 15.731 1.00 0.00 H new ATOM 0 HA3 GLY A 24 46.207 14.519 16.417 1.00 0.00 H new ATOM 445 N GLU A 25 44.429 12.592 18.412 1.00 0.00 N ATOM 446 CA GLU A 25 44.489 11.840 19.654 1.00 0.00 C ATOM 447 C GLU A 25 44.923 10.398 19.382 1.00 0.00 C ATOM 448 O GLU A 25 45.934 9.939 19.912 1.00 0.00 O ATOM 449 CB GLU A 25 43.146 11.880 20.384 1.00 0.00 C ATOM 450 CG GLU A 25 43.268 11.291 21.791 1.00 0.00 C ATOM 451 CD GLU A 25 41.968 11.473 22.577 1.00 0.00 C ATOM 452 OE1 GLU A 25 41.766 12.596 23.087 1.00 0.00 O ATOM 453 OE2 GLU A 25 41.206 10.485 22.651 1.00 0.00 O ATOM 0 H GLU A 25 43.488 12.743 18.050 1.00 0.00 H new ATOM 0 HA GLU A 25 45.232 12.305 20.302 1.00 0.00 H new ATOM 0 HB2 GLU A 25 42.793 12.909 20.446 1.00 0.00 H new ATOM 0 HB3 GLU A 25 42.402 11.322 19.815 1.00 0.00 H new ATOM 0 HG2 GLU A 25 43.512 10.231 21.725 1.00 0.00 H new ATOM 0 HG3 GLU A 25 44.088 11.774 22.321 1.00 0.00 H new ATOM 460 N LYS A 26 44.137 9.724 18.555 1.00 0.00 N ATOM 461 CA LYS A 26 44.395 8.327 18.250 1.00 0.00 C ATOM 462 C LYS A 26 43.588 7.922 17.015 1.00 0.00 C ATOM 463 O LYS A 26 42.386 7.814 17.092 1.00 0.00 O ATOM 464 CB LYS A 26 44.125 7.452 19.476 1.00 0.00 C ATOM 465 CG LYS A 26 44.555 6.006 19.223 1.00 0.00 C ATOM 466 CD LYS A 26 44.460 5.174 20.503 1.00 0.00 C ATOM 467 CE LYS A 26 44.897 3.729 20.251 1.00 0.00 C ATOM 468 NZ LYS A 26 44.826 2.941 21.503 1.00 0.00 N ATOM 469 OXT LYS A 26 44.301 7.722 15.956 1.00 0.00 O ATOM 0 H LYS A 26 43.322 10.119 18.087 1.00 0.00 H new ATOM 0 HA LYS A 26 45.447 8.178 18.007 1.00 0.00 H new ATOM 0 HB2 LYS A 26 44.663 7.850 20.337 1.00 0.00 H new ATOM 0 HB3 LYS A 26 43.063 7.482 19.722 1.00 0.00 H new ATOM 0 HG2 LYS A 26 43.925 5.565 18.451 1.00 0.00 H new ATOM 0 HG3 LYS A 26 45.578 5.987 18.848 1.00 0.00 H new ATOM 0 HD2 LYS A 26 45.087 5.618 21.277 1.00 0.00 H new ATOM 0 HD3 LYS A 26 43.436 5.188 20.875 1.00 0.00 H new ATOM 0 HE2 LYS A 26 44.258 3.276 19.493 1.00 0.00 H new ATOM 0 HE3 LYS A 26 45.915 3.713 19.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 45.126 1.963 21.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 45.454 3.365 22.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 43.849 2.941 21.858 1.00 0.00 H new TER 483 LYS A 26