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+ -101:sc= 0.1 (180deg=0) USER MOD Single : A 1 SER OG : rot -76:sc= 0.348 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) 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+ -169:sc= 1.03 (180deg=0.93) 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 18.456 3.253 5.021 1.00 0.00 N ATOM 2 CA SER A 1 18.599 4.387 5.918 1.00 0.00 C ATOM 3 C SER A 1 18.823 3.896 7.350 1.00 0.00 C ATOM 4 O SER A 1 18.469 2.767 7.685 1.00 0.00 O ATOM 5 CB SER A 1 17.372 5.298 5.854 1.00 0.00 C ATOM 6 OG SER A 1 17.482 6.405 6.745 1.00 0.00 O ATOM 0 H1 SER A 1 19.350 3.097 4.513 1.00 0.00 H new ATOM 0 H2 SER A 1 18.218 2.403 5.571 1.00 0.00 H new ATOM 0 H3 SER A 1 17.698 3.446 4.336 1.00 0.00 H new ATOM 0 HA SER A 1 19.465 4.968 5.600 1.00 0.00 H new ATOM 0 HB2 SER A 1 17.245 5.664 4.835 1.00 0.00 H new ATOM 0 HB3 SER A 1 16.480 4.722 6.100 1.00 0.00 H new ATOM 0 HG SER A 1 17.313 6.105 7.662 1.00 0.00 H new ATOM 12 N MET A 2 19.408 4.770 8.156 1.00 0.00 N ATOM 13 CA MET A 2 19.473 4.539 9.589 1.00 0.00 C ATOM 14 C MET A 2 18.165 4.947 10.270 1.00 0.00 C ATOM 15 O MET A 2 17.330 5.618 9.666 1.00 0.00 O ATOM 16 CB MET A 2 20.631 5.343 10.184 1.00 0.00 C ATOM 17 CG MET A 2 21.973 4.871 9.620 1.00 0.00 C ATOM 18 SD MET A 2 23.311 5.736 10.424 1.00 0.00 S ATOM 19 CE MET A 2 24.698 5.071 9.519 1.00 0.00 C ATOM 0 H MET A 2 19.841 5.639 7.844 1.00 0.00 H new ATOM 0 HA MET A 2 19.633 3.474 9.760 1.00 0.00 H new ATOM 0 HB2 MET A 2 20.493 6.402 9.966 1.00 0.00 H new ATOM 0 HB3 MET A 2 20.631 5.238 11.269 1.00 0.00 H new ATOM 0 HG2 MET A 2 22.082 3.797 9.769 1.00 0.00 H new ATOM 0 HG3 MET A 2 22.008 5.049 8.545 1.00 0.00 H new ATOM 0 HE1 MET A 2 25.622 5.509 9.896 1.00 0.00 H new ATOM 0 HE2 MET A 2 24.730 3.989 9.646 1.00 0.00 H new ATOM 0 HE3 MET A 2 24.590 5.309 8.461 1.00 0.00 H new ATOM 29 N TRP A 3 18.027 4.524 11.518 1.00 0.00 N ATOM 30 CA TRP A 3 16.814 4.793 12.270 1.00 0.00 C ATOM 31 C TRP A 3 17.204 5.544 13.545 1.00 0.00 C ATOM 32 O TRP A 3 18.357 5.495 13.971 1.00 0.00 O ATOM 33 CB TRP A 3 16.044 3.500 12.550 1.00 0.00 C ATOM 34 CG TRP A 3 16.768 2.538 13.495 1.00 0.00 C ATOM 35 CD1 TRP A 3 16.573 2.370 14.809 1.00 0.00 C ATOM 36 CD2 TRP A 3 17.815 1.611 13.140 1.00 0.00 C ATOM 37 NE1 TRP A 3 17.415 1.408 15.327 1.00 0.00 N ATOM 38 CE2 TRP A 3 18.194 0.931 14.280 1.00 0.00 C ATOM 39 CE3 TRP A 3 18.422 1.355 11.898 1.00 0.00 C ATOM 40 CZ2 TRP A 3 19.194 -0.049 14.291 1.00 0.00 C ATOM 41 CZ3 TRP A 3 19.420 0.373 11.926 1.00 0.00 C ATOM 42 CH2 TRP A 3 19.813 -0.321 13.065 1.00 0.00 C ATOM 0 H TRP A 3 18.736 3.996 12.027 1.00 0.00 H new ATOM 0 HA TRP A 3 16.133 5.418 11.692 1.00 0.00 H new ATOM 0 HB2 TRP A 3 15.074 3.752 12.978 1.00 0.00 H new ATOM 0 HB3 TRP A 3 15.853 2.991 11.605 1.00 0.00 H new ATOM 0 HD1 TRP A 3 15.847 2.919 15.391 1.00 0.00 H new ATOM 0 HE1 TRP A 3 17.458 1.103 16.299 1.00 0.00 H new ATOM 0 HE3 TRP A 3 18.141 1.875 10.994 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 19.473 -0.567 15.197 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 19.920 0.138 10.998 1.00 0.00 H new ATOM 0 HH2 TRP A 3 20.592 -1.066 13.004 1.00 0.00 H new ATOM 53 N SER A 4 16.220 6.222 14.117 1.00 0.00 N ATOM 54 CA SER A 4 16.478 7.112 15.238 1.00 0.00 C ATOM 55 C SER A 4 17.101 6.328 16.396 1.00 0.00 C ATOM 56 O SER A 4 16.860 5.130 16.539 1.00 0.00 O ATOM 57 CB SER A 4 15.195 7.806 15.697 1.00 0.00 C ATOM 58 OG SER A 4 14.182 6.871 16.059 1.00 0.00 O ATOM 0 H SER A 4 15.244 6.174 13.826 1.00 0.00 H new ATOM 0 HA SER A 4 17.177 7.881 14.910 1.00 0.00 H new ATOM 0 HB2 SER A 4 15.416 8.449 16.549 1.00 0.00 H new ATOM 0 HB3 SER A 4 14.826 8.450 14.899 1.00 0.00 H new ATOM 0 HG SER A 4 13.380 7.354 16.348 1.00 0.00 H new ATOM 64 N GLY A 5 17.889 7.036 17.190 1.00 0.00 N ATOM 65 CA GLY A 5 18.636 6.400 18.262 1.00 0.00 C ATOM 66 C GLY A 5 19.968 5.847 17.750 1.00 0.00 C ATOM 67 O GLY A 5 21.033 6.328 18.136 1.00 0.00 O ATOM 0 H GLY A 5 18.027 8.044 17.113 1.00 0.00 H new ATOM 0 HA2 GLY A 5 18.820 7.120 19.059 1.00 0.00 H new ATOM 0 HA3 GLY A 5 18.044 5.592 18.693 1.00 0.00 H new ATOM 71 N MET A 6 19.865 4.845 16.890 1.00 0.00 N ATOM 72 CA MET A 6 21.042 4.293 16.240 1.00 0.00 C ATOM 73 C MET A 6 21.748 5.353 15.390 1.00 0.00 C ATOM 74 O MET A 6 22.975 5.399 15.344 1.00 0.00 O ATOM 75 CB MET A 6 20.630 3.117 15.351 1.00 0.00 C ATOM 76 CG MET A 6 21.854 2.452 14.719 1.00 0.00 C ATOM 77 SD MET A 6 22.081 3.050 13.052 1.00 0.00 S ATOM 78 CE MET A 6 23.311 1.893 12.473 1.00 0.00 C ATOM 0 H MET A 6 18.985 4.401 16.628 1.00 0.00 H new ATOM 0 HA MET A 6 21.734 3.953 17.011 1.00 0.00 H new ATOM 0 HB2 MET A 6 20.079 2.385 15.942 1.00 0.00 H new ATOM 0 HB3 MET A 6 19.957 3.467 14.568 1.00 0.00 H new ATOM 0 HG2 MET A 6 22.742 2.665 15.315 1.00 0.00 H new ATOM 0 HG3 MET A 6 21.727 1.369 14.712 1.00 0.00 H new ATOM 0 HE1 MET A 6 23.570 2.124 11.440 1.00 0.00 H new ATOM 0 HE2 MET A 6 24.203 1.968 13.096 1.00 0.00 H new ATOM 0 HE3 MET A 6 22.913 0.880 12.530 1.00 0.00 H new ATOM 88 N TRP A 7 20.940 6.177 14.739 1.00 0.00 N ATOM 89 CA TRP A 7 21.472 7.235 13.897 1.00 0.00 C ATOM 90 C TRP A 7 22.189 8.242 14.798 1.00 0.00 C ATOM 91 O TRP A 7 23.260 8.738 14.452 1.00 0.00 O ATOM 92 CB TRP A 7 20.365 7.871 13.053 1.00 0.00 C ATOM 93 CG TRP A 7 20.875 8.869 12.011 1.00 0.00 C ATOM 94 CD1 TRP A 7 22.129 9.032 11.567 1.00 0.00 C ATOM 95 CD2 TRP A 7 20.084 9.841 11.294 1.00 0.00 C ATOM 96 NE1 TRP A 7 22.205 10.033 10.621 1.00 0.00 N ATOM 97 CE2 TRP A 7 20.923 10.541 10.450 1.00 0.00 C ATOM 98 CE3 TRP A 7 18.708 10.120 11.356 1.00 0.00 C ATOM 99 CZ2 TRP A 7 20.479 11.566 9.605 1.00 0.00 C ATOM 100 CZ3 TRP A 7 18.280 11.147 10.506 1.00 0.00 C ATOM 101 CH2 TRP A 7 19.110 11.861 9.651 1.00 0.00 C ATOM 0 H TRP A 7 19.922 6.133 14.778 1.00 0.00 H new ATOM 0 HA TRP A 7 22.191 6.835 13.182 1.00 0.00 H new ATOM 0 HB2 TRP A 7 19.810 7.082 12.545 1.00 0.00 H new ATOM 0 HB3 TRP A 7 19.663 8.379 13.715 1.00 0.00 H new ATOM 0 HD1 TRP A 7 22.974 8.452 11.907 1.00 0.00 H new ATOM 0 HE1 TRP A 7 23.047 10.343 10.136 1.00 0.00 H new ATOM 0 HE3 TRP A 7 18.034 9.584 12.008 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 21.155 12.100 8.954 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 17.231 11.402 10.516 1.00 0.00 H new ATOM 0 HH2 TRP A 7 18.702 12.640 9.024 1.00 0.00 H new ATOM 112 N ARG A 8 21.570 8.513 15.939 1.00 0.00 N ATOM 113 CA ARG A 8 22.108 9.493 16.866 1.00 0.00 C ATOM 114 C ARG A 8 23.446 9.012 17.432 1.00 0.00 C ATOM 115 O ARG A 8 24.371 9.804 17.604 1.00 0.00 O ATOM 116 CB ARG A 8 21.137 9.748 18.021 1.00 0.00 C ATOM 117 CG ARG A 8 21.556 10.978 18.829 1.00 0.00 C ATOM 118 CD ARG A 8 20.528 11.297 19.916 1.00 0.00 C ATOM 119 NE ARG A 8 20.962 12.481 20.691 1.00 0.00 N ATOM 120 CZ ARG A 8 20.277 12.997 21.721 1.00 0.00 C ATOM 121 NH1 ARG A 8 19.116 12.443 22.098 1.00 0.00 N ATOM 122 NH2 ARG A 8 20.752 14.067 22.372 1.00 0.00 N ATOM 0 H ARG A 8 20.702 8.071 16.241 1.00 0.00 H new ATOM 0 HA ARG A 8 22.256 10.423 16.316 1.00 0.00 H new ATOM 0 HB2 ARG A 8 20.130 9.892 17.629 1.00 0.00 H new ATOM 0 HB3 ARG A 8 21.104 8.875 18.672 1.00 0.00 H new ATOM 0 HG2 ARG A 8 22.530 10.803 19.285 1.00 0.00 H new ATOM 0 HG3 ARG A 8 21.665 11.835 18.164 1.00 0.00 H new ATOM 0 HD2 ARG A 8 19.554 11.485 19.463 1.00 0.00 H new ATOM 0 HD3 ARG A 8 20.411 10.440 20.580 1.00 0.00 H new ATOM 0 HE ARG A 8 21.837 12.932 20.425 1.00 0.00 H new ATOM 0 HH11 ARG A 8 18.754 11.629 21.601 1.00 0.00 H new ATOM 0 HH12 ARG A 8 18.594 12.835 22.882 1.00 0.00 H new ATOM 0 HH21 ARG A 8 21.635 14.489 22.084 1.00 0.00 H new ATOM 0 HH22 ARG A 8 20.231 14.460 23.156 1.00 0.00 H new ATOM 136 N ARG A 9 23.506 7.717 17.703 1.00 0.00 N ATOM 137 CA ARG A 9 24.726 7.115 18.213 1.00 0.00 C ATOM 138 C ARG A 9 25.825 7.162 17.149 1.00 0.00 C ATOM 139 O ARG A 9 26.993 7.374 17.468 1.00 0.00 O ATOM 140 CB ARG A 9 24.491 5.662 18.630 1.00 0.00 C ATOM 141 CG ARG A 9 23.737 5.588 19.959 1.00 0.00 C ATOM 142 CD ARG A 9 23.372 4.142 20.303 1.00 0.00 C ATOM 143 NE ARG A 9 22.671 4.094 21.606 1.00 0.00 N ATOM 144 CZ ARG A 9 22.203 2.970 22.165 1.00 0.00 C ATOM 145 NH1 ARG A 9 22.368 1.794 21.545 1.00 0.00 N ATOM 146 NH2 ARG A 9 21.569 3.022 23.345 1.00 0.00 N ATOM 0 H ARG A 9 22.729 7.067 17.579 1.00 0.00 H new ATOM 0 HA ARG A 9 25.037 7.686 19.088 1.00 0.00 H new ATOM 0 HB2 ARG A 9 23.923 5.145 17.856 1.00 0.00 H new ATOM 0 HB3 ARG A 9 25.447 5.147 18.721 1.00 0.00 H new ATOM 0 HG2 ARG A 9 24.352 6.011 20.754 1.00 0.00 H new ATOM 0 HG3 ARG A 9 22.831 6.192 19.901 1.00 0.00 H new ATOM 0 HD2 ARG A 9 22.736 3.723 19.523 1.00 0.00 H new ATOM 0 HD3 ARG A 9 24.273 3.530 20.343 1.00 0.00 H new ATOM 0 HE ARG A 9 22.536 4.971 22.109 1.00 0.00 H new ATOM 0 HH11 ARG A 9 22.850 1.754 20.647 1.00 0.00 H new ATOM 0 HH12 ARG A 9 22.012 0.938 21.971 1.00 0.00 H new ATOM 0 HH21 ARG A 9 21.443 3.917 23.817 1.00 0.00 H new ATOM 0 HH22 ARG A 9 21.213 2.166 23.771 1.00 0.00 H new ATOM 160 N LYS A 10 25.410 6.958 15.907 1.00 0.00 N ATOM 161 CA LYS A 10 26.338 7.011 14.791 1.00 0.00 C ATOM 162 C LYS A 10 26.892 8.432 14.660 1.00 0.00 C ATOM 163 O LYS A 10 28.088 8.618 14.445 1.00 0.00 O ATOM 164 CB LYS A 10 25.674 6.490 13.515 1.00 0.00 C ATOM 165 CG LYS A 10 25.770 4.966 13.429 1.00 0.00 C ATOM 166 CD LYS A 10 27.100 4.535 12.806 1.00 0.00 C ATOM 167 CE LYS A 10 27.159 3.016 12.633 1.00 0.00 C ATOM 168 NZ LYS A 10 28.427 2.616 11.983 1.00 0.00 N ATOM 0 H LYS A 10 24.444 6.756 15.650 1.00 0.00 H new ATOM 0 HA LYS A 10 27.188 6.352 14.972 1.00 0.00 H new ATOM 0 HB2 LYS A 10 24.627 6.793 13.496 1.00 0.00 H new ATOM 0 HB3 LYS A 10 26.152 6.938 12.644 1.00 0.00 H new ATOM 0 HG2 LYS A 10 25.675 4.535 14.426 1.00 0.00 H new ATOM 0 HG3 LYS A 10 24.943 4.579 12.834 1.00 0.00 H new ATOM 0 HD2 LYS A 10 27.226 5.020 11.838 1.00 0.00 H new ATOM 0 HD3 LYS A 10 27.925 4.865 13.437 1.00 0.00 H new ATOM 0 HE2 LYS A 10 27.073 2.530 13.605 1.00 0.00 H new ATOM 0 HE3 LYS A 10 26.314 2.680 12.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 28.450 1.582 11.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 28.494 3.065 11.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 29.229 2.920 12.571 1.00 0.00 H new ATOM 182 N LEU A 11 25.994 9.397 14.795 1.00 0.00 N ATOM 183 CA LEU A 11 26.371 10.793 14.662 1.00 0.00 C ATOM 184 C LEU A 11 27.292 11.181 15.820 1.00 0.00 C ATOM 185 O LEU A 11 28.238 11.946 15.637 1.00 0.00 O ATOM 186 CB LEU A 11 25.127 11.675 14.544 1.00 0.00 C ATOM 187 CG LEU A 11 24.369 11.593 13.217 1.00 0.00 C ATOM 188 CD1 LEU A 11 22.931 12.090 13.374 1.00 0.00 C ATOM 189 CD2 LEU A 11 25.117 12.344 12.112 1.00 0.00 C ATOM 0 H LEU A 11 25.006 9.239 14.995 1.00 0.00 H new ATOM 0 HA LEU A 11 26.933 10.949 13.741 1.00 0.00 H new ATOM 0 HB2 LEU A 11 24.441 11.410 15.348 1.00 0.00 H new ATOM 0 HB3 LEU A 11 25.424 12.711 14.706 1.00 0.00 H new ATOM 0 HG LEU A 11 24.316 10.546 12.918 1.00 0.00 H new ATOM 0 HD11 LEU A 11 22.415 12.021 12.416 1.00 0.00 H new ATOM 0 HD12 LEU A 11 22.412 11.476 14.110 1.00 0.00 H new ATOM 0 HD13 LEU A 11 22.939 13.128 13.707 1.00 0.00 H new ATOM 0 HD21 LEU A 11 24.558 12.271 11.179 1.00 0.00 H new ATOM 0 HD22 LEU A 11 25.221 13.393 12.391 1.00 0.00 H new ATOM 0 HD23 LEU A 11 26.105 11.904 11.978 1.00 0.00 H new ATOM 201 N LYS A 12 26.984 10.636 16.987 1.00 0.00 N ATOM 202 CA LYS A 12 27.769 10.919 18.177 1.00 0.00 C ATOM 203 C LYS A 12 29.189 10.382 17.986 1.00 0.00 C ATOM 204 O LYS A 12 30.162 11.064 18.301 1.00 0.00 O ATOM 205 CB LYS A 12 27.068 10.376 19.423 1.00 0.00 C ATOM 206 CG LYS A 12 27.847 10.736 20.690 1.00 0.00 C ATOM 207 CD LYS A 12 27.109 10.258 21.942 1.00 0.00 C ATOM 208 CE LYS A 12 27.899 10.596 23.208 1.00 0.00 C ATOM 209 NZ LYS A 12 27.176 10.124 24.411 1.00 0.00 N ATOM 0 H LYS A 12 26.201 9.999 17.135 1.00 0.00 H new ATOM 0 HA LYS A 12 27.853 11.995 18.331 1.00 0.00 H new ATOM 0 HB2 LYS A 12 26.059 10.784 19.484 1.00 0.00 H new ATOM 0 HB3 LYS A 12 26.970 9.293 19.347 1.00 0.00 H new ATOM 0 HG2 LYS A 12 28.838 10.284 20.653 1.00 0.00 H new ATOM 0 HG3 LYS A 12 27.991 11.815 20.738 1.00 0.00 H new ATOM 0 HD2 LYS A 12 26.125 10.724 21.988 1.00 0.00 H new ATOM 0 HD3 LYS A 12 26.950 9.181 21.885 1.00 0.00 H new ATOM 0 HE2 LYS A 12 28.885 10.133 23.163 1.00 0.00 H new ATOM 0 HE3 LYS A 12 28.056 11.673 23.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 27.725 10.361 25.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 26.245 10.586 24.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 27.049 9.093 24.357 1.00 0.00 H new ATOM 223 N LYS A 13 29.261 9.163 17.472 1.00 0.00 N ATOM 224 CA LYS A 13 30.543 8.505 17.284 1.00 0.00 C ATOM 225 C LYS A 13 31.331 9.232 16.193 1.00 0.00 C ATOM 226 O LYS A 13 32.552 9.348 16.277 1.00 0.00 O ATOM 227 CB LYS A 13 30.344 7.013 17.009 1.00 0.00 C ATOM 228 CG LYS A 13 31.686 6.281 16.954 1.00 0.00 C ATOM 229 CD LYS A 13 31.483 4.768 16.861 1.00 0.00 C ATOM 230 CE LYS A 13 32.826 4.036 16.814 1.00 0.00 C ATOM 231 NZ LYS A 13 32.617 2.572 16.763 1.00 0.00 N ATOM 0 H LYS A 13 28.453 8.614 17.180 1.00 0.00 H new ATOM 0 HA LYS A 13 31.137 8.561 18.196 1.00 0.00 H new ATOM 0 HB2 LYS A 13 29.719 6.576 17.788 1.00 0.00 H new ATOM 0 HB3 LYS A 13 29.815 6.881 16.065 1.00 0.00 H new ATOM 0 HG2 LYS A 13 32.258 6.628 16.094 1.00 0.00 H new ATOM 0 HG3 LYS A 13 32.271 6.519 17.843 1.00 0.00 H new ATOM 0 HD2 LYS A 13 30.906 4.422 17.718 1.00 0.00 H new ATOM 0 HD3 LYS A 13 30.903 4.529 15.969 1.00 0.00 H new ATOM 0 HE2 LYS A 13 33.392 4.359 15.941 1.00 0.00 H new ATOM 0 HE3 LYS A 13 33.419 4.294 17.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 33.538 2.091 16.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 32.095 2.266 17.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 32.070 2.329 15.912 1.00 0.00 H new ATOM 245 N LEU A 14 30.599 9.702 15.193 1.00 0.00 N ATOM 246 CA LEU A 14 31.207 10.456 14.110 1.00 0.00 C ATOM 247 C LEU A 14 31.861 11.717 14.677 1.00 0.00 C ATOM 248 O LEU A 14 33.028 11.993 14.402 1.00 0.00 O ATOM 249 CB LEU A 14 30.182 10.736 13.010 1.00 0.00 C ATOM 250 CG LEU A 14 30.720 11.417 11.750 1.00 0.00 C ATOM 251 CD1 LEU A 14 31.705 10.509 11.013 1.00 0.00 C ATOM 252 CD2 LEU A 14 29.574 11.875 10.844 1.00 0.00 C ATOM 0 H LEU A 14 29.590 9.575 15.110 1.00 0.00 H new ATOM 0 HA LEU A 14 31.996 9.873 13.636 1.00 0.00 H new ATOM 0 HB2 LEU A 14 29.722 9.791 12.720 1.00 0.00 H new ATOM 0 HB3 LEU A 14 29.392 11.360 13.427 1.00 0.00 H new ATOM 0 HG LEU A 14 31.270 12.309 12.052 1.00 0.00 H new ATOM 0 HD11 LEU A 14 32.072 11.018 10.122 1.00 0.00 H new ATOM 0 HD12 LEU A 14 32.544 10.275 11.668 1.00 0.00 H new ATOM 0 HD13 LEU A 14 31.202 9.586 10.723 1.00 0.00 H new ATOM 0 HD21 LEU A 14 29.983 12.356 9.955 1.00 0.00 H new ATOM 0 HD22 LEU A 14 28.977 11.012 10.548 1.00 0.00 H new ATOM 0 HD23 LEU A 14 28.945 12.583 11.383 1.00 0.00 H new ATOM 264 N ARG A 15 31.081 12.449 15.458 1.00 0.00 N ATOM 265 CA ARG A 15 31.589 13.640 16.118 1.00 0.00 C ATOM 266 C ARG A 15 32.857 13.310 16.908 1.00 0.00 C ATOM 267 O ARG A 15 33.896 13.940 16.714 1.00 0.00 O ATOM 268 CB ARG A 15 30.545 14.233 17.067 1.00 0.00 C ATOM 269 CG ARG A 15 30.456 15.751 16.906 1.00 0.00 C ATOM 270 CD ARG A 15 29.494 16.356 17.931 1.00 0.00 C ATOM 271 NE ARG A 15 29.437 17.826 17.766 1.00 0.00 N ATOM 272 CZ ARG A 15 28.694 18.639 18.528 1.00 0.00 C ATOM 273 NH1 ARG A 15 27.932 18.129 19.506 1.00 0.00 N ATOM 274 NH2 ARG A 15 28.713 19.962 18.314 1.00 0.00 N ATOM 0 H ARG A 15 30.101 12.241 15.649 1.00 0.00 H new ATOM 0 HA ARG A 15 31.819 14.374 15.345 1.00 0.00 H new ATOM 0 HB2 ARG A 15 29.571 13.785 16.868 1.00 0.00 H new ATOM 0 HB3 ARG A 15 30.804 13.988 18.097 1.00 0.00 H new ATOM 0 HG2 ARG A 15 31.446 16.192 17.027 1.00 0.00 H new ATOM 0 HG3 ARG A 15 30.119 15.994 15.898 1.00 0.00 H new ATOM 0 HD2 ARG A 15 28.499 15.929 17.805 1.00 0.00 H new ATOM 0 HD3 ARG A 15 29.822 16.108 18.940 1.00 0.00 H new ATOM 0 HE ARG A 15 29.999 18.246 17.026 1.00 0.00 H new ATOM 0 HH11 ARG A 15 27.918 17.122 19.669 1.00 0.00 H new ATOM 0 HH12 ARG A 15 27.366 18.748 20.087 1.00 0.00 H new ATOM 0 HH21 ARG A 15 29.294 20.350 17.570 1.00 0.00 H new ATOM 0 HH22 ARG A 15 28.147 20.581 18.895 1.00 0.00 H new ATOM 288 N ASN A 16 32.730 12.323 17.783 1.00 0.00 N ATOM 289 CA ASN A 16 33.818 11.975 18.682 1.00 0.00 C ATOM 290 C ASN A 16 35.072 11.666 17.862 1.00 0.00 C ATOM 291 O ASN A 16 36.161 12.137 18.185 1.00 0.00 O ATOM 292 CB ASN A 16 33.474 10.735 19.508 1.00 0.00 C ATOM 293 CG ASN A 16 34.558 10.452 20.551 1.00 0.00 C ATOM 294 OD1 ASN A 16 35.430 9.619 20.367 1.00 0.00 O ATOM 295 ND2 ASN A 16 34.455 11.191 21.651 1.00 0.00 N ATOM 0 H ASN A 16 31.891 11.753 17.889 1.00 0.00 H new ATOM 0 HA ASN A 16 33.986 12.818 19.352 1.00 0.00 H new ATOM 0 HB2 ASN A 16 32.515 10.880 20.005 1.00 0.00 H new ATOM 0 HB3 ASN A 16 33.365 9.874 18.849 1.00 0.00 H new ATOM 0 HD21 ASN A 16 35.131 11.078 22.406 1.00 0.00 H new ATOM 0 HD22 ASN A 16 33.700 11.871 21.740 1.00 0.00 H new ATOM 302 N ALA A 17 34.876 10.875 16.816 1.00 0.00 N ATOM 303 CA ALA A 17 35.990 10.422 16.002 1.00 0.00 C ATOM 304 C ALA A 17 36.605 11.619 15.274 1.00 0.00 C ATOM 305 O ALA A 17 37.825 11.715 15.149 1.00 0.00 O ATOM 306 CB ALA A 17 35.510 9.337 15.036 1.00 0.00 C ATOM 0 H ALA A 17 33.962 10.537 16.514 1.00 0.00 H new ATOM 0 HA ALA A 17 36.767 9.981 16.627 1.00 0.00 H new ATOM 0 HB1 ALA A 17 36.347 8.997 14.425 1.00 0.00 H new ATOM 0 HB2 ALA A 17 35.110 8.496 15.603 1.00 0.00 H new ATOM 0 HB3 ALA A 17 34.731 9.743 14.391 1.00 0.00 H new ATOM 312 N LEU A 18 35.732 12.503 14.815 1.00 0.00 N ATOM 313 CA LEU A 18 36.169 13.663 14.057 1.00 0.00 C ATOM 314 C LEU A 18 37.015 14.565 14.959 1.00 0.00 C ATOM 315 O LEU A 18 38.030 15.107 14.525 1.00 0.00 O ATOM 316 CB LEU A 18 34.971 14.374 13.426 1.00 0.00 C ATOM 317 CG LEU A 18 35.289 15.635 12.618 1.00 0.00 C ATOM 318 CD1 LEU A 18 36.186 15.310 11.423 1.00 0.00 C ATOM 319 CD2 LEU A 18 34.005 16.351 12.194 1.00 0.00 C ATOM 0 H LEU A 18 34.723 12.439 14.953 1.00 0.00 H new ATOM 0 HA LEU A 18 36.803 13.358 13.224 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.457 13.668 12.773 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.273 14.641 14.219 1.00 0.00 H new ATOM 0 HG LEU A 18 35.844 16.320 13.258 1.00 0.00 H new ATOM 0 HD11 LEU A 18 36.396 16.223 10.867 1.00 0.00 H new ATOM 0 HD12 LEU A 18 37.122 14.878 11.777 1.00 0.00 H new ATOM 0 HD13 LEU A 18 35.680 14.597 10.772 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.258 17.243 11.622 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.403 15.683 11.578 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.438 16.637 13.080 1.00 0.00 H new ATOM 331 N LYS A 19 36.563 14.700 16.198 1.00 0.00 N ATOM 332 CA LYS A 19 37.236 15.568 17.149 1.00 0.00 C ATOM 333 C LYS A 19 38.588 14.956 17.523 1.00 0.00 C ATOM 334 O LYS A 19 39.562 15.677 17.732 1.00 0.00 O ATOM 335 CB LYS A 19 36.333 15.845 18.352 1.00 0.00 C ATOM 336 CG LYS A 19 36.966 16.879 19.286 1.00 0.00 C ATOM 337 CD LYS A 19 36.015 17.243 20.427 1.00 0.00 C ATOM 338 CE LYS A 19 36.650 18.271 21.365 1.00 0.00 C ATOM 339 NZ LYS A 19 35.718 18.619 22.461 1.00 0.00 N ATOM 0 H LYS A 19 35.739 14.223 16.564 1.00 0.00 H new ATOM 0 HA LYS A 19 37.439 16.541 16.701 1.00 0.00 H new ATOM 0 HB2 LYS A 19 35.363 16.206 18.008 1.00 0.00 H new ATOM 0 HB3 LYS A 19 36.153 14.919 18.898 1.00 0.00 H new ATOM 0 HG2 LYS A 19 37.896 16.484 19.695 1.00 0.00 H new ATOM 0 HG3 LYS A 19 37.222 17.776 18.721 1.00 0.00 H new ATOM 0 HD2 LYS A 19 35.087 17.643 20.018 1.00 0.00 H new ATOM 0 HD3 LYS A 19 35.755 16.346 20.988 1.00 0.00 H new ATOM 0 HE2 LYS A 19 37.575 17.871 21.780 1.00 0.00 H new ATOM 0 HE3 LYS A 19 36.914 19.168 20.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 36.165 19.318 23.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 34.846 19.021 22.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 35.487 17.763 23.005 1.00 0.00 H new ATOM 353 N LYS A 20 38.603 13.634 17.595 1.00 0.00 N ATOM 354 CA LYS A 20 39.823 12.917 17.928 1.00 0.00 C ATOM 355 C LYS A 20 40.826 13.065 16.782 1.00 0.00 C ATOM 356 O LYS A 20 42.025 13.201 17.016 1.00 0.00 O ATOM 357 CB LYS A 20 39.509 11.463 18.286 1.00 0.00 C ATOM 358 CG LYS A 20 40.699 10.800 18.984 1.00 0.00 C ATOM 359 CD LYS A 20 40.431 9.315 19.232 1.00 0.00 C ATOM 360 CE LYS A 20 41.607 8.660 19.959 1.00 0.00 C ATOM 361 NZ LYS A 20 41.324 7.231 20.222 1.00 0.00 N ATOM 0 H LYS A 20 37.791 13.040 17.429 1.00 0.00 H new ATOM 0 HA LYS A 20 40.287 13.347 18.816 1.00 0.00 H new ATOM 0 HB2 LYS A 20 38.635 11.426 18.936 1.00 0.00 H new ATOM 0 HB3 LYS A 20 39.258 10.908 17.382 1.00 0.00 H new ATOM 0 HG2 LYS A 20 41.594 10.914 18.372 1.00 0.00 H new ATOM 0 HG3 LYS A 20 40.895 11.301 19.932 1.00 0.00 H new ATOM 0 HD2 LYS A 20 39.523 9.199 19.824 1.00 0.00 H new ATOM 0 HD3 LYS A 20 40.259 8.809 18.282 1.00 0.00 H new ATOM 0 HE2 LYS A 20 42.511 8.753 19.357 1.00 0.00 H new ATOM 0 HE3 LYS A 20 41.795 9.178 20.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 42.133 6.802 20.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 40.473 7.149 20.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 41.167 6.737 19.321 1.00 0.00 H new ATOM 375 N LYS A 21 40.296 13.034 15.567 1.00 0.00 N ATOM 376 CA LYS A 21 41.133 13.135 14.383 1.00 0.00 C ATOM 377 C LYS A 21 41.609 14.580 14.223 1.00 0.00 C ATOM 378 O LYS A 21 42.694 14.825 13.697 1.00 0.00 O ATOM 379 CB LYS A 21 40.396 12.590 13.159 1.00 0.00 C ATOM 380 CG LYS A 21 40.274 11.067 13.225 1.00 0.00 C ATOM 381 CD LYS A 21 41.523 10.391 12.655 1.00 0.00 C ATOM 382 CE LYS A 21 41.392 8.867 12.700 1.00 0.00 C ATOM 383 NZ LYS A 21 42.590 8.226 12.114 1.00 0.00 N ATOM 0 H LYS A 21 39.298 12.940 15.377 1.00 0.00 H new ATOM 0 HA LYS A 21 42.024 12.516 14.491 1.00 0.00 H new ATOM 0 HB2 LYS A 21 39.403 13.036 13.100 1.00 0.00 H new ATOM 0 HB3 LYS A 21 40.928 12.877 12.252 1.00 0.00 H new ATOM 0 HG2 LYS A 21 40.127 10.755 14.259 1.00 0.00 H new ATOM 0 HG3 LYS A 21 39.395 10.745 12.667 1.00 0.00 H new ATOM 0 HD2 LYS A 21 41.679 10.716 11.626 1.00 0.00 H new ATOM 0 HD3 LYS A 21 42.400 10.701 13.223 1.00 0.00 H new ATOM 0 HE2 LYS A 21 41.264 8.537 13.731 1.00 0.00 H new ATOM 0 HE3 LYS A 21 40.502 8.556 12.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 42.410 7.210 11.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 42.803 8.663 11.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 43.400 8.353 12.754 1.00 0.00 H new ATOM 397 N LEU A 22 40.775 15.500 14.684 1.00 0.00 N ATOM 398 CA LEU A 22 41.133 16.907 14.677 1.00 0.00 C ATOM 399 C LEU A 22 42.241 17.152 15.704 1.00 0.00 C ATOM 400 O LEU A 22 43.148 17.948 15.466 1.00 0.00 O ATOM 401 CB LEU A 22 39.894 17.778 14.890 1.00 0.00 C ATOM 402 CG LEU A 22 40.120 19.291 14.848 1.00 0.00 C ATOM 403 CD1 LEU A 22 40.521 19.746 13.444 1.00 0.00 C ATOM 404 CD2 LEU A 22 38.894 20.044 15.367 1.00 0.00 C ATOM 0 H LEU A 22 39.851 15.298 15.065 1.00 0.00 H new ATOM 0 HA LEU A 22 41.531 17.193 13.703 1.00 0.00 H new ATOM 0 HB2 LEU A 22 39.158 17.520 14.129 1.00 0.00 H new ATOM 0 HB3 LEU A 22 39.457 17.523 15.855 1.00 0.00 H new ATOM 0 HG LEU A 22 40.949 19.531 15.513 1.00 0.00 H new ATOM 0 HD11 LEU A 22 40.676 20.825 13.441 1.00 0.00 H new ATOM 0 HD12 LEU A 22 41.444 19.247 13.149 1.00 0.00 H new ATOM 0 HD13 LEU A 22 39.730 19.491 12.739 1.00 0.00 H new ATOM 0 HD21 LEU A 22 39.082 21.117 15.326 1.00 0.00 H new ATOM 0 HD22 LEU A 22 38.030 19.803 14.748 1.00 0.00 H new ATOM 0 HD23 LEU A 22 38.695 19.749 16.397 1.00 0.00 H new ATOM 416 N LYS A 23 42.130 16.452 16.824 1.00 0.00 N ATOM 417 CA LYS A 23 43.166 16.500 17.841 1.00 0.00 C ATOM 418 C LYS A 23 44.437 15.843 17.300 1.00 0.00 C ATOM 419 O LYS A 23 45.545 16.271 17.619 1.00 0.00 O ATOM 420 CB LYS A 23 42.663 15.882 19.148 1.00 0.00 C ATOM 421 CG LYS A 23 43.721 15.989 20.248 1.00 0.00 C ATOM 422 CD LYS A 23 43.160 15.528 21.594 1.00 0.00 C ATOM 423 CE LYS A 23 44.232 15.588 22.685 1.00 0.00 C ATOM 424 NZ LYS A 23 43.647 15.267 24.005 1.00 0.00 N ATOM 0 H LYS A 23 41.339 15.849 17.049 1.00 0.00 H new ATOM 0 HA LYS A 23 43.418 17.533 18.080 1.00 0.00 H new ATOM 0 HB2 LYS A 23 41.751 16.387 19.466 1.00 0.00 H new ATOM 0 HB3 LYS A 23 42.408 14.835 18.985 1.00 0.00 H new ATOM 0 HG2 LYS A 23 44.588 15.383 19.984 1.00 0.00 H new ATOM 0 HG3 LYS A 23 44.065 17.020 20.327 1.00 0.00 H new ATOM 0 HD2 LYS A 23 42.315 16.157 21.874 1.00 0.00 H new ATOM 0 HD3 LYS A 23 42.783 14.509 21.505 1.00 0.00 H new ATOM 0 HE2 LYS A 23 45.033 14.885 22.455 1.00 0.00 H new ATOM 0 HE3 LYS A 23 44.678 16.582 22.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 44.388 15.312 24.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 42.899 15.953 24.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 43.243 14.309 23.982 1.00 0.00 H new ATOM 438 N GLY A 24 44.235 14.813 16.491 1.00 0.00 N ATOM 439 CA GLY A 24 45.349 14.112 15.877 1.00 0.00 C ATOM 440 C GLY A 24 45.709 12.854 16.670 1.00 0.00 C ATOM 441 O GLY A 24 46.830 12.355 16.574 1.00 0.00 O ATOM 0 H GLY A 24 43.315 14.447 16.247 1.00 0.00 H new ATOM 0 HA2 GLY A 24 45.092 13.840 14.853 1.00 0.00 H new ATOM 0 HA3 GLY A 24 46.214 14.773 15.824 1.00 0.00 H new ATOM 445 N GLU A 25 44.738 12.377 17.435 1.00 0.00 N ATOM 446 CA GLU A 25 44.923 11.160 18.206 1.00 0.00 C ATOM 447 C GLU A 25 46.132 11.297 19.134 1.00 0.00 C ATOM 448 O GLU A 25 46.796 10.309 19.444 1.00 0.00 O ATOM 449 CB GLU A 25 45.071 9.946 17.287 1.00 0.00 C ATOM 450 CG GLU A 25 43.871 9.819 16.347 1.00 0.00 C ATOM 451 CD GLU A 25 44.039 8.630 15.400 1.00 0.00 C ATOM 452 OE1 GLU A 25 43.835 7.491 15.876 1.00 0.00 O ATOM 453 OE2 GLU A 25 44.369 8.884 14.221 1.00 0.00 O ATOM 0 H GLU A 25 43.821 12.812 17.537 1.00 0.00 H new ATOM 0 HA GLU A 25 44.036 11.004 18.819 1.00 0.00 H new ATOM 0 HB2 GLU A 25 45.987 10.037 16.703 1.00 0.00 H new ATOM 0 HB3 GLU A 25 45.165 9.041 17.887 1.00 0.00 H new ATOM 0 HG2 GLU A 25 42.959 9.697 16.931 1.00 0.00 H new ATOM 0 HG3 GLU A 25 43.759 10.736 15.769 1.00 0.00 H new ATOM 460 N LYS A 26 46.380 12.530 19.551 1.00 0.00 N ATOM 461 CA LYS A 26 47.488 12.807 20.450 1.00 0.00 C ATOM 462 C LYS A 26 47.226 12.128 21.796 1.00 0.00 C ATOM 463 O LYS A 26 46.117 12.151 22.276 1.00 0.00 O ATOM 464 CB LYS A 26 47.726 14.314 20.558 1.00 0.00 C ATOM 465 CG LYS A 26 48.267 14.878 19.243 1.00 0.00 C ATOM 466 CD LYS A 26 48.440 16.396 19.328 1.00 0.00 C ATOM 467 CE LYS A 26 49.004 16.958 18.022 1.00 0.00 C ATOM 468 NZ LYS A 26 49.126 18.430 18.099 1.00 0.00 N ATOM 469 OXT LYS A 26 48.267 11.566 22.319 1.00 0.00 O ATOM 0 H LYS A 26 45.833 13.348 19.283 1.00 0.00 H new ATOM 0 HA LYS A 26 48.414 12.389 20.055 1.00 0.00 H new ATOM 0 HB2 LYS A 26 46.794 14.816 20.817 1.00 0.00 H new ATOM 0 HB3 LYS A 26 48.432 14.518 21.363 1.00 0.00 H new ATOM 0 HG2 LYS A 26 49.224 14.412 19.010 1.00 0.00 H new ATOM 0 HG3 LYS A 26 47.585 14.631 18.429 1.00 0.00 H new ATOM 0 HD2 LYS A 26 47.479 16.863 19.544 1.00 0.00 H new ATOM 0 HD3 LYS A 26 49.108 16.644 20.153 1.00 0.00 H new ATOM 0 HE2 LYS A 26 49.980 16.517 17.821 1.00 0.00 H new ATOM 0 HE3 LYS A 26 48.354 16.684 17.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 49.510 18.794 17.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 48.189 18.848 18.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 49.765 18.685 18.879 1.00 0.00 H new TER 483 LYS A 26