USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=5 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 Set 1.1: A 16 ASN : amide:sc= 0.592 K(o=1.3,f=-6.3!) USER MOD Set 1.2: A 20 LYS NZ :NH3+ 165:sc= 0.663 (180deg=0) USER MOD Single : A 1 SER N :NH3+ 127:sc= 0.0671 (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 -73:sc= 0.739 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+ -161:sc= 0.931 (180deg=0.689) USER MOD Single : A 19 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+ 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 37.218 -0.124 12.829 1.00 0.00 N ATOM 2 CA SER A 1 36.070 0.405 13.546 1.00 0.00 C ATOM 3 C SER A 1 35.424 1.533 12.740 1.00 0.00 C ATOM 4 O SER A 1 36.092 2.197 11.948 1.00 0.00 O ATOM 5 CB SER A 1 36.472 0.907 14.934 1.00 0.00 C ATOM 6 OG SER A 1 37.049 -0.124 15.728 1.00 0.00 O ATOM 0 H1 SER A 1 38.051 -0.115 13.452 1.00 0.00 H new ATOM 0 H2 SER A 1 37.021 -1.100 12.529 1.00 0.00 H new ATOM 0 H3 SER A 1 37.405 0.464 11.992 1.00 0.00 H new ATOM 0 HA SER A 1 35.347 -0.400 13.676 1.00 0.00 H new ATOM 0 HB2 SER A 1 37.183 1.726 14.831 1.00 0.00 H new ATOM 0 HB3 SER A 1 35.595 1.308 15.442 1.00 0.00 H new ATOM 0 HG SER A 1 37.294 0.237 16.606 1.00 0.00 H new ATOM 12 N MET A 2 34.132 1.717 12.968 1.00 0.00 N ATOM 13 CA MET A 2 33.385 2.746 12.265 1.00 0.00 C ATOM 14 C MET A 2 32.148 3.167 13.061 1.00 0.00 C ATOM 15 O MET A 2 31.554 2.353 13.768 1.00 0.00 O ATOM 16 CB MET A 2 32.957 2.220 10.894 1.00 0.00 C ATOM 17 CG MET A 2 32.466 3.359 9.999 1.00 0.00 C ATOM 18 SD MET A 2 32.201 2.759 8.338 1.00 0.00 S ATOM 19 CE MET A 2 31.748 4.283 7.527 1.00 0.00 C ATOM 0 H MET A 2 33.583 1.170 13.631 1.00 0.00 H new ATOM 0 HA MET A 2 34.029 3.617 12.144 1.00 0.00 H new ATOM 0 HB2 MET A 2 33.796 1.713 10.417 1.00 0.00 H new ATOM 0 HB3 MET A 2 32.165 1.481 11.015 1.00 0.00 H new ATOM 0 HG2 MET A 2 31.539 3.772 10.397 1.00 0.00 H new ATOM 0 HG3 MET A 2 33.198 4.167 9.990 1.00 0.00 H new ATOM 0 HE1 MET A 2 31.547 4.089 6.474 1.00 0.00 H new ATOM 0 HE2 MET A 2 30.855 4.694 7.997 1.00 0.00 H new ATOM 0 HE3 MET A 2 32.566 4.999 7.614 1.00 0.00 H new ATOM 29 N TRP A 3 31.796 4.436 12.919 1.00 0.00 N ATOM 30 CA TRP A 3 30.610 4.962 13.574 1.00 0.00 C ATOM 31 C TRP A 3 29.416 4.103 13.150 1.00 0.00 C ATOM 32 O TRP A 3 29.119 3.992 11.962 1.00 0.00 O ATOM 33 CB TRP A 3 30.421 6.446 13.259 1.00 0.00 C ATOM 34 CG TRP A 3 30.370 6.763 11.763 1.00 0.00 C ATOM 35 CD1 TRP A 3 29.306 6.733 10.949 1.00 0.00 C ATOM 36 CD2 TRP A 3 31.479 7.162 10.930 1.00 0.00 C ATOM 37 NE1 TRP A 3 29.647 7.082 9.659 1.00 0.00 N ATOM 38 CE2 TRP A 3 31.010 7.351 9.647 1.00 0.00 C ATOM 39 CE3 TRP A 3 32.834 7.357 11.251 1.00 0.00 C ATOM 40 CZ2 TRP A 3 31.829 7.744 8.581 1.00 0.00 C ATOM 41 CZ3 TRP A 3 33.640 7.749 10.175 1.00 0.00 C ATOM 42 CH2 TRP A 3 33.183 7.944 8.877 1.00 0.00 C ATOM 0 H TRP A 3 32.311 5.116 12.360 1.00 0.00 H new ATOM 0 HA TRP A 3 30.712 4.907 14.658 1.00 0.00 H new ATOM 0 HB2 TRP A 3 29.498 6.791 13.725 1.00 0.00 H new ATOM 0 HB3 TRP A 3 31.237 7.010 13.712 1.00 0.00 H new ATOM 0 HD1 TRP A 3 28.307 6.469 11.264 1.00 0.00 H new ATOM 0 HE1 TRP A 3 29.015 7.133 8.860 1.00 0.00 H new ATOM 0 HE3 TRP A 3 33.223 7.216 12.249 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 31.437 7.885 7.584 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 34.690 7.911 10.367 1.00 0.00 H new ATOM 0 HH2 TRP A 3 33.869 8.248 8.100 1.00 0.00 H new ATOM 53 N SER A 4 28.764 3.520 14.145 1.00 0.00 N ATOM 54 CA SER A 4 27.670 2.600 13.885 1.00 0.00 C ATOM 55 C SER A 4 26.758 2.511 15.109 1.00 0.00 C ATOM 56 O SER A 4 27.232 2.545 16.245 1.00 0.00 O ATOM 57 CB SER A 4 28.195 1.212 13.513 1.00 0.00 C ATOM 58 OG SER A 4 29.207 0.765 14.410 1.00 0.00 O ATOM 0 H SER A 4 28.972 3.667 15.133 1.00 0.00 H new ATOM 0 HA SER A 4 27.097 2.981 13.040 1.00 0.00 H new ATOM 0 HB2 SER A 4 27.370 0.500 13.514 1.00 0.00 H new ATOM 0 HB3 SER A 4 28.594 1.235 12.499 1.00 0.00 H new ATOM 0 HG SER A 4 30.034 1.264 14.245 1.00 0.00 H new ATOM 64 N GLY A 5 25.466 2.401 14.839 1.00 0.00 N ATOM 65 CA GLY A 5 24.476 2.395 15.903 1.00 0.00 C ATOM 66 C GLY A 5 23.057 2.458 15.332 1.00 0.00 C ATOM 67 O GLY A 5 22.405 1.428 15.166 1.00 0.00 O ATOM 0 H GLY A 5 25.081 2.315 13.898 1.00 0.00 H new ATOM 0 HA2 GLY A 5 24.590 1.494 16.505 1.00 0.00 H new ATOM 0 HA3 GLY A 5 24.643 3.244 16.565 1.00 0.00 H new ATOM 71 N MET A 6 22.621 3.676 15.048 1.00 0.00 N ATOM 72 CA MET A 6 21.291 3.887 14.503 1.00 0.00 C ATOM 73 C MET A 6 21.217 5.207 13.734 1.00 0.00 C ATOM 74 O MET A 6 20.917 5.217 12.540 1.00 0.00 O ATOM 75 CB MET A 6 20.270 3.902 15.643 1.00 0.00 C ATOM 76 CG MET A 6 18.845 4.026 15.099 1.00 0.00 C ATOM 77 SD MET A 6 17.671 3.951 16.441 1.00 0.00 S ATOM 78 CE MET A 6 16.146 4.123 15.530 1.00 0.00 C ATOM 0 H MET A 6 23.166 4.527 15.185 1.00 0.00 H new ATOM 0 HA MET A 6 21.067 3.073 13.813 1.00 0.00 H new ATOM 0 HB2 MET A 6 20.361 2.988 16.230 1.00 0.00 H new ATOM 0 HB3 MET A 6 20.481 4.734 16.314 1.00 0.00 H new ATOM 0 HG2 MET A 6 18.733 4.966 14.559 1.00 0.00 H new ATOM 0 HG3 MET A 6 18.648 3.225 14.387 1.00 0.00 H new ATOM 0 HE1 MET A 6 15.304 4.097 16.222 1.00 0.00 H new ATOM 0 HE2 MET A 6 16.147 5.073 14.995 1.00 0.00 H new ATOM 0 HE3 MET A 6 16.055 3.305 14.816 1.00 0.00 H new ATOM 88 N TRP A 7 21.495 6.288 14.447 1.00 0.00 N ATOM 89 CA TRP A 7 21.383 7.616 13.868 1.00 0.00 C ATOM 90 C TRP A 7 22.144 8.590 14.770 1.00 0.00 C ATOM 91 O TRP A 7 23.218 9.067 14.407 1.00 0.00 O ATOM 92 CB TRP A 7 19.917 8.005 13.670 1.00 0.00 C ATOM 93 CG TRP A 7 19.705 9.486 13.346 1.00 0.00 C ATOM 94 CD1 TRP A 7 20.491 10.294 12.624 1.00 0.00 C ATOM 95 CD2 TRP A 7 18.595 10.307 13.768 1.00 0.00 C ATOM 96 NE1 TRP A 7 19.973 11.571 12.549 1.00 0.00 N ATOM 97 CE2 TRP A 7 18.783 11.579 13.266 1.00 0.00 C ATOM 98 CE3 TRP A 7 17.469 9.986 14.547 1.00 0.00 C ATOM 99 CZ2 TRP A 7 17.887 12.631 13.489 1.00 0.00 C ATOM 100 CZ3 TRP A 7 16.583 11.049 14.760 1.00 0.00 C ATOM 101 CH2 TRP A 7 16.758 12.334 14.262 1.00 0.00 C ATOM 0 H TRP A 7 21.798 6.272 15.421 1.00 0.00 H new ATOM 0 HA TRP A 7 21.828 7.643 12.873 1.00 0.00 H new ATOM 0 HB2 TRP A 7 19.498 7.403 12.864 1.00 0.00 H new ATOM 0 HB3 TRP A 7 19.361 7.758 14.574 1.00 0.00 H new ATOM 0 HD1 TRP A 7 21.415 9.985 12.158 1.00 0.00 H new ATOM 0 HE1 TRP A 7 20.387 12.363 12.058 1.00 0.00 H new ATOM 0 HE3 TRP A 7 17.301 8.998 14.949 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 18.057 13.619 13.086 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 15.701 10.856 15.353 1.00 0.00 H new ATOM 0 HH2 TRP A 7 16.026 13.101 14.470 1.00 0.00 H new ATOM 112 N ARG A 8 21.557 8.857 15.926 1.00 0.00 N ATOM 113 CA ARG A 8 22.131 9.817 16.854 1.00 0.00 C ATOM 114 C ARG A 8 23.428 9.266 17.451 1.00 0.00 C ATOM 115 O ARG A 8 24.337 10.026 17.779 1.00 0.00 O ATOM 116 CB ARG A 8 21.155 10.143 17.986 1.00 0.00 C ATOM 117 CG ARG A 8 19.934 10.896 17.455 1.00 0.00 C ATOM 118 CD ARG A 8 18.964 11.237 18.589 1.00 0.00 C ATOM 119 NE ARG A 8 19.535 12.305 19.439 1.00 0.00 N ATOM 120 CZ ARG A 8 18.973 12.744 20.573 1.00 0.00 C ATOM 121 NH1 ARG A 8 17.790 12.256 20.967 1.00 0.00 N ATOM 122 NH2 ARG A 8 19.595 13.672 21.314 1.00 0.00 N ATOM 0 H ARG A 8 20.689 8.425 16.242 1.00 0.00 H new ATOM 0 HA ARG A 8 22.341 10.731 16.298 1.00 0.00 H new ATOM 0 HB2 ARG A 8 20.835 9.221 18.473 1.00 0.00 H new ATOM 0 HB3 ARG A 8 21.658 10.745 18.743 1.00 0.00 H new ATOM 0 HG2 ARG A 8 20.255 11.812 16.958 1.00 0.00 H new ATOM 0 HG3 ARG A 8 19.425 10.289 16.706 1.00 0.00 H new ATOM 0 HD2 ARG A 8 18.009 11.561 18.176 1.00 0.00 H new ATOM 0 HD3 ARG A 8 18.767 10.349 19.190 1.00 0.00 H new ATOM 0 HE ARG A 8 20.412 12.734 19.143 1.00 0.00 H new ATOM 0 HH11 ARG A 8 17.316 11.550 20.404 1.00 0.00 H new ATOM 0 HH12 ARG A 8 17.362 12.590 21.831 1.00 0.00 H new ATOM 0 HH21 ARG A 8 20.496 14.044 21.014 1.00 0.00 H new ATOM 0 HH22 ARG A 8 19.167 14.006 22.177 1.00 0.00 H new ATOM 136 N ARG A 9 23.471 7.947 17.576 1.00 0.00 N ATOM 137 CA ARG A 9 24.679 7.278 18.026 1.00 0.00 C ATOM 138 C ARG A 9 25.766 7.364 16.953 1.00 0.00 C ATOM 139 O ARG A 9 26.951 7.456 17.271 1.00 0.00 O ATOM 140 CB ARG A 9 24.405 5.807 18.349 1.00 0.00 C ATOM 141 CG ARG A 9 23.510 5.673 19.583 1.00 0.00 C ATOM 142 CD ARG A 9 23.189 4.206 19.870 1.00 0.00 C ATOM 143 NE ARG A 9 22.315 4.102 21.061 1.00 0.00 N ATOM 144 CZ ARG A 9 21.868 2.944 21.565 1.00 0.00 C ATOM 145 NH1 ARG A 9 22.215 1.785 20.992 1.00 0.00 N ATOM 146 NH2 ARG A 9 21.072 2.947 22.644 1.00 0.00 N ATOM 0 H ARG A 9 22.689 7.325 17.373 1.00 0.00 H new ATOM 0 HA ARG A 9 25.019 7.781 18.932 1.00 0.00 H new ATOM 0 HB2 ARG A 9 23.927 5.327 17.495 1.00 0.00 H new ATOM 0 HB3 ARG A 9 25.348 5.287 18.521 1.00 0.00 H new ATOM 0 HG2 ARG A 9 24.006 6.116 20.446 1.00 0.00 H new ATOM 0 HG3 ARG A 9 22.585 6.228 19.428 1.00 0.00 H new ATOM 0 HD2 ARG A 9 22.697 3.757 19.007 1.00 0.00 H new ATOM 0 HD3 ARG A 9 24.111 3.649 20.036 1.00 0.00 H new ATOM 0 HE ARG A 9 22.036 4.966 21.526 1.00 0.00 H new ATOM 0 HH11 ARG A 9 22.820 1.783 20.171 1.00 0.00 H new ATOM 0 HH12 ARG A 9 21.874 0.904 21.376 1.00 0.00 H new ATOM 0 HH21 ARG A 9 20.807 3.830 23.080 1.00 0.00 H new ATOM 0 HH22 ARG A 9 20.731 2.066 23.029 1.00 0.00 H new ATOM 160 N LYS A 10 25.324 7.332 15.705 1.00 0.00 N ATOM 161 CA LYS A 10 26.241 7.446 14.583 1.00 0.00 C ATOM 162 C LYS A 10 26.859 8.846 14.577 1.00 0.00 C ATOM 163 O LYS A 10 28.058 8.998 14.350 1.00 0.00 O ATOM 164 CB LYS A 10 25.535 7.079 13.276 1.00 0.00 C ATOM 165 CG LYS A 10 25.559 5.567 13.047 1.00 0.00 C ATOM 166 CD LYS A 10 24.674 5.177 11.861 1.00 0.00 C ATOM 167 CE LYS A 10 25.370 5.486 10.533 1.00 0.00 C ATOM 168 NZ LYS A 10 24.548 5.015 9.396 1.00 0.00 N ATOM 0 H LYS A 10 24.343 7.229 15.445 1.00 0.00 H new ATOM 0 HA LYS A 10 27.061 6.735 14.686 1.00 0.00 H new ATOM 0 HB2 LYS A 10 24.503 7.430 13.305 1.00 0.00 H new ATOM 0 HB3 LYS A 10 26.021 7.585 12.441 1.00 0.00 H new ATOM 0 HG2 LYS A 10 26.583 5.240 12.865 1.00 0.00 H new ATOM 0 HG3 LYS A 10 25.216 5.054 13.945 1.00 0.00 H new ATOM 0 HD2 LYS A 10 24.437 4.114 11.913 1.00 0.00 H new ATOM 0 HD3 LYS A 10 23.729 5.717 11.915 1.00 0.00 H new ATOM 0 HE2 LYS A 10 25.541 6.559 10.446 1.00 0.00 H new ATOM 0 HE3 LYS A 10 26.347 5.004 10.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 25.034 5.232 8.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 24.406 3.988 9.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 23.625 5.494 9.413 1.00 0.00 H new ATOM 182 N LEU A 11 26.011 9.833 14.828 1.00 0.00 N ATOM 183 CA LEU A 11 26.458 11.216 14.848 1.00 0.00 C ATOM 184 C LEU A 11 27.411 11.421 16.027 1.00 0.00 C ATOM 185 O LEU A 11 28.376 12.178 15.926 1.00 0.00 O ATOM 186 CB LEU A 11 25.260 12.167 14.854 1.00 0.00 C ATOM 187 CG LEU A 11 24.338 12.092 13.635 1.00 0.00 C ATOM 188 CD1 LEU A 11 23.442 13.329 13.549 1.00 0.00 C ATOM 189 CD2 LEU A 11 25.145 11.878 12.352 1.00 0.00 C ATOM 0 H LEU A 11 25.018 9.703 15.019 1.00 0.00 H new ATOM 0 HA LEU A 11 27.016 11.449 13.941 1.00 0.00 H new ATOM 0 HB2 LEU A 11 24.667 11.967 15.746 1.00 0.00 H new ATOM 0 HB3 LEU A 11 25.632 13.188 14.941 1.00 0.00 H new ATOM 0 HG LEU A 11 23.683 11.228 13.753 1.00 0.00 H new ATOM 0 HD11 LEU A 11 22.797 13.251 12.674 1.00 0.00 H new ATOM 0 HD12 LEU A 11 22.829 13.397 14.447 1.00 0.00 H new ATOM 0 HD13 LEU A 11 24.062 14.222 13.464 1.00 0.00 H new ATOM 0 HD21 LEU A 11 24.467 11.828 11.500 1.00 0.00 H new ATOM 0 HD22 LEU A 11 25.839 12.708 12.216 1.00 0.00 H new ATOM 0 HD23 LEU A 11 25.705 10.946 12.425 1.00 0.00 H new ATOM 201 N LYS A 12 27.109 10.734 17.119 1.00 0.00 N ATOM 202 CA LYS A 12 27.908 10.855 18.326 1.00 0.00 C ATOM 203 C LYS A 12 29.296 10.263 18.076 1.00 0.00 C ATOM 204 O LYS A 12 30.305 10.857 18.453 1.00 0.00 O ATOM 205 CB LYS A 12 27.177 10.232 19.517 1.00 0.00 C ATOM 206 CG LYS A 12 27.969 10.431 20.811 1.00 0.00 C ATOM 207 CD LYS A 12 27.198 9.887 22.016 1.00 0.00 C ATOM 208 CE LYS A 12 27.994 10.078 23.308 1.00 0.00 C ATOM 209 NZ LYS A 12 27.233 9.558 24.466 1.00 0.00 N ATOM 0 H LYS A 12 26.321 10.091 17.193 1.00 0.00 H new ATOM 0 HA LYS A 12 28.052 11.904 18.584 1.00 0.00 H new ATOM 0 HB2 LYS A 12 26.189 10.682 19.618 1.00 0.00 H new ATOM 0 HB3 LYS A 12 27.026 9.167 19.339 1.00 0.00 H new ATOM 0 HG2 LYS A 12 28.932 9.926 20.733 1.00 0.00 H new ATOM 0 HG3 LYS A 12 28.175 11.491 20.956 1.00 0.00 H new ATOM 0 HD2 LYS A 12 26.238 10.396 22.098 1.00 0.00 H new ATOM 0 HD3 LYS A 12 26.986 8.828 21.869 1.00 0.00 H new ATOM 0 HE2 LYS A 12 28.951 9.562 23.232 1.00 0.00 H new ATOM 0 HE3 LYS A 12 28.213 11.136 23.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 27.787 9.695 25.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 26.331 10.069 24.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 27.046 8.544 24.331 1.00 0.00 H new ATOM 223 N LYS A 13 29.302 9.100 17.443 1.00 0.00 N ATOM 224 CA LYS A 13 30.542 8.375 17.220 1.00 0.00 C ATOM 225 C LYS A 13 31.351 9.083 16.131 1.00 0.00 C ATOM 226 O LYS A 13 32.581 9.079 16.164 1.00 0.00 O ATOM 227 CB LYS A 13 30.256 6.904 16.915 1.00 0.00 C ATOM 228 CG LYS A 13 29.793 6.164 18.171 1.00 0.00 C ATOM 229 CD LYS A 13 29.335 4.743 17.833 1.00 0.00 C ATOM 230 CE LYS A 13 28.900 3.993 19.095 1.00 0.00 C ATOM 231 NZ LYS A 13 28.635 2.570 18.785 1.00 0.00 N ATOM 0 H LYS A 13 28.468 8.641 17.077 1.00 0.00 H new ATOM 0 HA LYS A 13 31.152 8.376 18.123 1.00 0.00 H new ATOM 0 HB2 LYS A 13 29.490 6.831 16.143 1.00 0.00 H new ATOM 0 HB3 LYS A 13 31.154 6.430 16.519 1.00 0.00 H new ATOM 0 HG2 LYS A 13 30.607 6.125 18.895 1.00 0.00 H new ATOM 0 HG3 LYS A 13 28.975 6.712 18.639 1.00 0.00 H new ATOM 0 HD2 LYS A 13 28.507 4.782 17.125 1.00 0.00 H new ATOM 0 HD3 LYS A 13 30.146 4.202 17.345 1.00 0.00 H new ATOM 0 HE2 LYS A 13 29.677 4.067 19.856 1.00 0.00 H new ATOM 0 HE3 LYS A 13 28.004 4.455 19.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 28.049 2.154 19.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 28.134 2.500 17.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 29.536 2.054 18.724 1.00 0.00 H new ATOM 245 N LEU A 14 30.628 9.674 15.190 1.00 0.00 N ATOM 246 CA LEU A 14 31.259 10.471 14.152 1.00 0.00 C ATOM 247 C LEU A 14 31.968 11.666 14.792 1.00 0.00 C ATOM 248 O LEU A 14 33.147 11.904 14.534 1.00 0.00 O ATOM 249 CB LEU A 14 30.236 10.863 13.083 1.00 0.00 C ATOM 250 CG LEU A 14 30.772 11.691 11.913 1.00 0.00 C ATOM 251 CD1 LEU A 14 31.719 10.861 11.043 1.00 0.00 C ATOM 252 CD2 LEU A 14 29.627 12.297 11.100 1.00 0.00 C ATOM 0 H LEU A 14 29.612 9.617 15.125 1.00 0.00 H new ATOM 0 HA LEU A 14 32.021 9.888 13.634 1.00 0.00 H new ATOM 0 HB2 LEU A 14 29.790 9.952 12.683 1.00 0.00 H new ATOM 0 HB3 LEU A 14 29.435 11.425 13.563 1.00 0.00 H new ATOM 0 HG LEU A 14 31.352 12.521 12.318 1.00 0.00 H new ATOM 0 HD11 LEU A 14 32.086 11.473 10.219 1.00 0.00 H new ATOM 0 HD12 LEU A 14 32.561 10.520 11.645 1.00 0.00 H new ATOM 0 HD13 LEU A 14 31.185 9.998 10.645 1.00 0.00 H new ATOM 0 HD21 LEU A 14 30.036 12.880 10.275 1.00 0.00 H new ATOM 0 HD22 LEU A 14 28.999 11.499 10.704 1.00 0.00 H new ATOM 0 HD23 LEU A 14 29.029 12.945 11.741 1.00 0.00 H new ATOM 264 N ARG A 15 31.220 12.386 15.615 1.00 0.00 N ATOM 265 CA ARG A 15 31.783 13.503 16.354 1.00 0.00 C ATOM 266 C ARG A 15 33.046 13.066 17.099 1.00 0.00 C ATOM 267 O ARG A 15 34.108 13.664 16.932 1.00 0.00 O ATOM 268 CB ARG A 15 30.775 14.064 17.359 1.00 0.00 C ATOM 269 CG ARG A 15 30.025 15.262 16.774 1.00 0.00 C ATOM 270 CD ARG A 15 28.993 15.801 17.766 1.00 0.00 C ATOM 271 NE ARG A 15 28.306 16.980 17.193 1.00 0.00 N ATOM 272 CZ ARG A 15 27.377 17.697 17.839 1.00 0.00 C ATOM 273 NH1 ARG A 15 26.998 17.342 19.075 1.00 0.00 N ATOM 274 NH2 ARG A 15 26.829 18.768 17.252 1.00 0.00 N ATOM 0 H ARG A 15 30.229 12.218 15.786 1.00 0.00 H new ATOM 0 HA ARG A 15 32.033 14.282 15.634 1.00 0.00 H new ATOM 0 HB2 ARG A 15 30.064 13.287 17.638 1.00 0.00 H new ATOM 0 HB3 ARG A 15 31.293 14.364 18.270 1.00 0.00 H new ATOM 0 HG2 ARG A 15 30.734 16.049 16.518 1.00 0.00 H new ATOM 0 HG3 ARG A 15 29.527 14.968 15.850 1.00 0.00 H new ATOM 0 HD2 ARG A 15 28.265 15.025 18.003 1.00 0.00 H new ATOM 0 HD3 ARG A 15 29.483 16.074 18.700 1.00 0.00 H new ATOM 0 HE ARG A 15 28.556 17.265 16.246 1.00 0.00 H new ATOM 0 HH11 ARG A 15 27.417 16.527 19.522 1.00 0.00 H new ATOM 0 HH12 ARG A 15 26.291 17.887 19.568 1.00 0.00 H new ATOM 0 HH21 ARG A 15 27.119 19.039 16.312 1.00 0.00 H new ATOM 0 HH22 ARG A 15 26.122 19.313 17.745 1.00 0.00 H new ATOM 288 N ASN A 16 32.889 12.025 17.904 1.00 0.00 N ATOM 289 CA ASN A 16 33.979 11.557 18.743 1.00 0.00 C ATOM 290 C ASN A 16 35.202 11.270 17.870 1.00 0.00 C ATOM 291 O ASN A 16 36.314 11.679 18.200 1.00 0.00 O ATOM 292 CB ASN A 16 33.600 10.263 19.467 1.00 0.00 C ATOM 293 CG ASN A 16 34.675 9.866 20.479 1.00 0.00 C ATOM 294 OD1 ASN A 16 35.491 8.988 20.246 1.00 0.00 O ATOM 295 ND2 ASN A 16 34.633 10.559 21.613 1.00 0.00 N ATOM 0 H ASN A 16 32.023 11.493 17.993 1.00 0.00 H new ATOM 0 HA ASN A 16 34.195 12.332 19.479 1.00 0.00 H new ATOM 0 HB2 ASN A 16 32.646 10.394 19.977 1.00 0.00 H new ATOM 0 HB3 ASN A 16 33.466 9.462 18.741 1.00 0.00 H new ATOM 0 HD21 ASN A 16 35.310 10.369 22.352 1.00 0.00 H new ATOM 0 HD22 ASN A 16 33.924 11.281 21.744 1.00 0.00 H new ATOM 302 N ALA A 17 34.955 10.568 16.773 1.00 0.00 N ATOM 303 CA ALA A 17 36.033 10.150 15.894 1.00 0.00 C ATOM 304 C ALA A 17 36.676 11.386 15.260 1.00 0.00 C ATOM 305 O ALA A 17 37.896 11.447 15.111 1.00 0.00 O ATOM 306 CB ALA A 17 35.491 9.175 14.848 1.00 0.00 C ATOM 0 H ALA A 17 34.024 10.279 16.474 1.00 0.00 H new ATOM 0 HA ALA A 17 36.806 9.627 16.457 1.00 0.00 H new ATOM 0 HB1 ALA A 17 36.300 8.862 14.189 1.00 0.00 H new ATOM 0 HB2 ALA A 17 35.071 8.302 15.347 1.00 0.00 H new ATOM 0 HB3 ALA A 17 34.714 9.666 14.261 1.00 0.00 H new ATOM 312 N LEU A 18 35.828 12.339 14.904 1.00 0.00 N ATOM 313 CA LEU A 18 36.285 13.523 14.197 1.00 0.00 C ATOM 314 C LEU A 18 37.190 14.343 15.119 1.00 0.00 C ATOM 315 O LEU A 18 38.191 14.902 14.675 1.00 0.00 O ATOM 316 CB LEU A 18 35.095 14.310 13.644 1.00 0.00 C ATOM 317 CG LEU A 18 35.434 15.613 12.916 1.00 0.00 C ATOM 318 CD1 LEU A 18 36.301 15.343 11.685 1.00 0.00 C ATOM 319 CD2 LEU A 18 34.163 16.388 12.562 1.00 0.00 C ATOM 0 H LEU A 18 34.826 12.315 15.092 1.00 0.00 H new ATOM 0 HA LEU A 18 36.882 13.243 13.329 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.546 13.666 12.958 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.423 14.542 14.470 1.00 0.00 H new ATOM 0 HG LEU A 18 36.018 16.240 13.590 1.00 0.00 H new ATOM 0 HD11 LEU A 18 36.528 16.285 11.186 1.00 0.00 H new ATOM 0 HD12 LEU A 18 37.230 14.863 11.992 1.00 0.00 H new ATOM 0 HD13 LEU A 18 35.764 14.689 10.998 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.431 17.310 12.046 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.534 15.778 11.913 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.618 16.629 13.475 1.00 0.00 H new ATOM 331 N LYS A 19 36.806 14.388 16.386 1.00 0.00 N ATOM 332 CA LYS A 19 37.552 15.156 17.368 1.00 0.00 C ATOM 333 C LYS A 19 38.922 14.508 17.582 1.00 0.00 C ATOM 334 O LYS A 19 39.925 15.204 17.731 1.00 0.00 O ATOM 335 CB LYS A 19 36.740 15.314 18.655 1.00 0.00 C ATOM 336 CG LYS A 19 37.450 16.244 19.641 1.00 0.00 C ATOM 337 CD LYS A 19 36.576 16.515 20.866 1.00 0.00 C ATOM 338 CE LYS A 19 37.307 17.402 21.876 1.00 0.00 C ATOM 339 NZ LYS A 19 36.420 17.728 23.016 1.00 0.00 N ATOM 0 H LYS A 19 35.987 13.905 16.755 1.00 0.00 H new ATOM 0 HA LYS A 19 37.730 16.168 17.004 1.00 0.00 H new ATOM 0 HB2 LYS A 19 35.753 15.713 18.420 1.00 0.00 H new ATOM 0 HB3 LYS A 19 36.588 14.338 19.115 1.00 0.00 H new ATOM 0 HG2 LYS A 19 38.393 15.796 19.955 1.00 0.00 H new ATOM 0 HG3 LYS A 19 37.693 17.185 19.148 1.00 0.00 H new ATOM 0 HD2 LYS A 19 35.649 16.998 20.556 1.00 0.00 H new ATOM 0 HD3 LYS A 19 36.301 15.571 21.337 1.00 0.00 H new ATOM 0 HE2 LYS A 19 38.201 16.893 22.237 1.00 0.00 H new ATOM 0 HE3 LYS A 19 37.638 18.320 21.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 36.931 18.330 23.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 35.580 18.233 22.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 36.125 16.850 23.489 1.00 0.00 H new ATOM 353 N LYS A 20 38.920 13.183 17.587 1.00 0.00 N ATOM 354 CA LYS A 20 40.151 12.434 17.778 1.00 0.00 C ATOM 355 C LYS A 20 41.078 12.673 16.584 1.00 0.00 C ATOM 356 O LYS A 20 42.294 12.769 16.749 1.00 0.00 O ATOM 357 CB LYS A 20 39.845 10.956 18.032 1.00 0.00 C ATOM 358 CG LYS A 20 39.331 10.740 19.456 1.00 0.00 C ATOM 359 CD LYS A 20 38.786 9.322 19.633 1.00 0.00 C ATOM 360 CE LYS A 20 38.491 9.027 21.105 1.00 0.00 C ATOM 361 NZ LYS A 20 37.841 7.705 21.250 1.00 0.00 N ATOM 0 H LYS A 20 38.086 12.609 17.462 1.00 0.00 H new ATOM 0 HA LYS A 20 40.676 12.784 18.666 1.00 0.00 H new ATOM 0 HB2 LYS A 20 39.101 10.607 17.316 1.00 0.00 H new ATOM 0 HB3 LYS A 20 40.745 10.362 17.872 1.00 0.00 H new ATOM 0 HG2 LYS A 20 40.138 10.915 20.168 1.00 0.00 H new ATOM 0 HG3 LYS A 20 38.548 11.465 19.677 1.00 0.00 H new ATOM 0 HD2 LYS A 20 37.876 9.202 19.045 1.00 0.00 H new ATOM 0 HD3 LYS A 20 39.509 8.601 19.252 1.00 0.00 H new ATOM 0 HE2 LYS A 20 39.418 9.048 21.679 1.00 0.00 H new ATOM 0 HE3 LYS A 20 37.845 9.803 21.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 37.877 7.408 22.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 36.849 7.770 20.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 38.339 7.007 20.662 1.00 0.00 H new ATOM 375 N LYS A 21 40.469 12.764 15.411 1.00 0.00 N ATOM 376 CA LYS A 21 41.232 12.870 14.179 1.00 0.00 C ATOM 377 C LYS A 21 41.735 14.306 14.017 1.00 0.00 C ATOM 378 O LYS A 21 42.861 14.527 13.575 1.00 0.00 O ATOM 379 CB LYS A 21 40.405 12.371 12.993 1.00 0.00 C ATOM 380 CG LYS A 21 40.228 10.851 13.048 1.00 0.00 C ATOM 381 CD LYS A 21 41.410 10.137 12.390 1.00 0.00 C ATOM 382 CE LYS A 21 41.250 8.619 12.476 1.00 0.00 C ATOM 383 NZ LYS A 21 42.414 7.940 11.865 1.00 0.00 N ATOM 0 H LYS A 21 39.456 12.767 15.288 1.00 0.00 H new ATOM 0 HA LYS A 21 42.111 12.227 14.219 1.00 0.00 H new ATOM 0 HB2 LYS A 21 39.428 12.855 12.997 1.00 0.00 H new ATOM 0 HB3 LYS A 21 40.895 12.650 12.060 1.00 0.00 H new ATOM 0 HG2 LYS A 21 40.136 10.529 14.085 1.00 0.00 H new ATOM 0 HG3 LYS A 21 39.303 10.571 12.544 1.00 0.00 H new ATOM 0 HD2 LYS A 21 41.487 10.440 11.346 1.00 0.00 H new ATOM 0 HD3 LYS A 21 42.338 10.437 12.878 1.00 0.00 H new ATOM 0 HE2 LYS A 21 41.151 8.316 13.518 1.00 0.00 H new ATOM 0 HE3 LYS A 21 40.335 8.314 11.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 42.289 6.910 11.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 42.491 8.215 10.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 43.281 8.217 12.368 1.00 0.00 H new ATOM 397 N LEU A 22 40.875 15.244 14.384 1.00 0.00 N ATOM 398 CA LEU A 22 41.110 16.642 14.062 1.00 0.00 C ATOM 399 C LEU A 22 41.907 17.293 15.194 1.00 0.00 C ATOM 400 O LEU A 22 43.045 17.714 14.993 1.00 0.00 O ATOM 401 CB LEU A 22 39.790 17.350 13.753 1.00 0.00 C ATOM 402 CG LEU A 22 39.893 18.832 13.385 1.00 0.00 C ATOM 403 CD1 LEU A 22 40.613 19.016 12.047 1.00 0.00 C ATOM 404 CD2 LEU A 22 38.515 19.496 13.390 1.00 0.00 C ATOM 0 H LEU A 22 40.014 15.064 14.901 1.00 0.00 H new ATOM 0 HA LEU A 22 41.711 16.729 13.157 1.00 0.00 H new ATOM 0 HB2 LEU A 22 39.303 16.825 12.931 1.00 0.00 H new ATOM 0 HB3 LEU A 22 39.138 17.256 14.622 1.00 0.00 H new ATOM 0 HG LEU A 22 40.493 19.331 14.145 1.00 0.00 H new ATOM 0 HD11 LEU A 22 40.673 20.078 11.809 1.00 0.00 H new ATOM 0 HD12 LEU A 22 41.619 18.602 12.115 1.00 0.00 H new ATOM 0 HD13 LEU A 22 40.061 18.499 11.262 1.00 0.00 H new ATOM 0 HD21 LEU A 22 38.617 20.548 13.125 1.00 0.00 H new ATOM 0 HD22 LEU A 22 37.870 19.000 12.665 1.00 0.00 H new ATOM 0 HD23 LEU A 22 38.075 19.413 14.384 1.00 0.00 H new ATOM 416 N LYS A 23 41.277 17.359 16.358 1.00 0.00 N ATOM 417 CA LYS A 23 41.819 18.136 17.460 1.00 0.00 C ATOM 418 C LYS A 23 42.829 17.284 18.230 1.00 0.00 C ATOM 419 O LYS A 23 43.780 17.810 18.805 1.00 0.00 O ATOM 420 CB LYS A 23 40.690 18.690 18.330 1.00 0.00 C ATOM 421 CG LYS A 23 39.744 19.568 17.509 1.00 0.00 C ATOM 422 CD LYS A 23 38.811 20.369 18.418 1.00 0.00 C ATOM 423 CE LYS A 23 37.862 21.245 17.597 1.00 0.00 C ATOM 424 NZ LYS A 23 37.026 22.081 18.487 1.00 0.00 N ATOM 0 H LYS A 23 40.396 16.887 16.562 1.00 0.00 H new ATOM 0 HA LYS A 23 42.357 19.007 17.085 1.00 0.00 H new ATOM 0 HB2 LYS A 23 40.132 17.866 18.776 1.00 0.00 H new ATOM 0 HB3 LYS A 23 41.111 19.271 19.151 1.00 0.00 H new ATOM 0 HG2 LYS A 23 40.324 20.249 16.886 1.00 0.00 H new ATOM 0 HG3 LYS A 23 39.155 18.944 16.837 1.00 0.00 H new ATOM 0 HD2 LYS A 23 38.233 19.688 19.043 1.00 0.00 H new ATOM 0 HD3 LYS A 23 39.400 20.995 19.089 1.00 0.00 H new ATOM 0 HE2 LYS A 23 38.436 21.882 16.924 1.00 0.00 H new ATOM 0 HE3 LYS A 23 37.225 20.617 16.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 36.388 22.669 17.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 36.464 21.468 19.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 37.638 22.694 19.063 1.00 0.00 H new ATOM 438 N GLY A 24 42.587 15.981 18.219 1.00 0.00 N ATOM 439 CA GLY A 24 43.355 15.070 19.050 1.00 0.00 C ATOM 440 C GLY A 24 42.924 15.168 20.514 1.00 0.00 C ATOM 441 O GLY A 24 43.765 15.259 21.408 1.00 0.00 O ATOM 0 H GLY A 24 41.870 15.535 17.647 1.00 0.00 H new ATOM 0 HA2 GLY A 24 43.221 14.048 18.695 1.00 0.00 H new ATOM 0 HA3 GLY A 24 44.417 15.301 18.964 1.00 0.00 H new ATOM 445 N GLU A 25 41.615 15.144 20.715 1.00 0.00 N ATOM 446 CA GLU A 25 41.061 15.265 22.053 1.00 0.00 C ATOM 447 C GLU A 25 41.591 16.528 22.735 1.00 0.00 C ATOM 448 O GLU A 25 42.450 16.451 23.612 1.00 0.00 O ATOM 449 CB GLU A 25 41.368 14.021 22.889 1.00 0.00 C ATOM 450 CG GLU A 25 40.830 12.759 22.211 1.00 0.00 C ATOM 451 CD GLU A 25 40.977 11.541 23.126 1.00 0.00 C ATOM 452 OE1 GLU A 25 42.058 10.916 23.069 1.00 0.00 O ATOM 453 OE2 GLU A 25 40.005 11.262 23.860 1.00 0.00 O ATOM 0 H GLU A 25 40.922 15.043 19.974 1.00 0.00 H new ATOM 0 HA GLU A 25 39.977 15.348 21.970 1.00 0.00 H new ATOM 0 HB2 GLU A 25 42.445 13.931 23.032 1.00 0.00 H new ATOM 0 HB3 GLU A 25 40.923 14.124 23.879 1.00 0.00 H new ATOM 0 HG2 GLU A 25 39.781 12.900 21.952 1.00 0.00 H new ATOM 0 HG3 GLU A 25 41.367 12.585 21.279 1.00 0.00 H new ATOM 460 N LYS A 26 41.056 17.663 22.307 1.00 0.00 N ATOM 461 CA LYS A 26 41.544 18.946 22.782 1.00 0.00 C ATOM 462 C LYS A 26 40.525 20.034 22.434 1.00 0.00 C ATOM 463 O LYS A 26 39.865 19.938 21.426 1.00 0.00 O ATOM 464 CB LYS A 26 42.946 19.221 22.238 1.00 0.00 C ATOM 465 CG LYS A 26 43.527 20.503 22.840 1.00 0.00 C ATOM 466 CD LYS A 26 44.986 20.693 22.423 1.00 0.00 C ATOM 467 CE LYS A 26 45.561 21.983 23.010 1.00 0.00 C ATOM 468 NZ LYS A 26 46.974 22.153 22.606 1.00 0.00 N ATOM 469 OXT LYS A 26 40.464 20.999 23.291 1.00 0.00 O ATOM 0 H LYS A 26 40.289 17.720 21.636 1.00 0.00 H new ATOM 0 HA LYS A 26 41.645 18.937 23.867 1.00 0.00 H new ATOM 0 HB2 LYS A 26 43.600 18.379 22.466 1.00 0.00 H new ATOM 0 HB3 LYS A 26 42.908 19.310 21.152 1.00 0.00 H new ATOM 0 HG2 LYS A 26 42.938 21.361 22.515 1.00 0.00 H new ATOM 0 HG3 LYS A 26 43.458 20.462 23.927 1.00 0.00 H new ATOM 0 HD2 LYS A 26 45.578 19.841 22.759 1.00 0.00 H new ATOM 0 HD3 LYS A 26 45.056 20.721 21.336 1.00 0.00 H new ATOM 0 HE2 LYS A 26 44.975 22.837 22.670 1.00 0.00 H new ATOM 0 HE3 LYS A 26 45.488 21.959 24.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 47.348 23.034 23.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 47.533 21.347 22.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 47.036 22.198 21.569 1.00 0.00 H new TER 483 LYS A 26