USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 249 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 LYS NZ :NH3+ 168:sc= 0.363 (180deg=-0.0359) USER MOD Set 1.2: A 17 THR OG1 : rot -160:sc= 0.845 USER MOD Single : A 1 GLY N :NH3+ -122:sc= 0.115 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -172:sc= 0.811 (180deg=0.724) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 101:sc= 1.02 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -122:sc= 1.23 USER MOD Single : A 28 SER OG : rot 180:sc= -1.23 USER MOD Single : A 29 SER OG : rot -158:sc= 0.686 USER MOD Single : A 32 GLN : amide:sc= 1.16 K(o=1.2,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.449 16.134 -4.247 1.00 0.63 N ATOM 2 CA GLY A 1 0.979 16.546 -2.906 1.00 0.54 C ATOM 3 C GLY A 1 0.162 17.727 -2.371 1.00 0.54 C ATOM 4 O GLY A 1 -0.861 18.073 -2.926 1.00 0.61 O ATOM 0 H1 GLY A 1 0.162 15.135 -4.215 1.00 0.63 H new ATOM 0 H2 GLY A 1 -0.373 16.723 -4.491 1.00 0.63 H new ATOM 0 H3 GLY A 1 1.190 16.258 -4.966 1.00 0.63 H new ATOM 0 HA2 GLY A 1 0.926 15.709 -2.210 1.00 0.54 H new ATOM 0 HA3 GLY A 1 2.029 16.825 -2.989 1.00 0.54 H new ATOM 10 N PHE A 2 0.609 18.358 -1.310 1.00 0.51 N ATOM 11 CA PHE A 2 -0.130 19.519 -0.756 1.00 0.56 C ATOM 12 C PHE A 2 0.839 20.348 0.068 1.00 0.57 C ATOM 13 O PHE A 2 1.045 21.514 -0.203 1.00 0.66 O ATOM 14 CB PHE A 2 -1.235 18.946 0.145 1.00 0.51 C ATOM 15 CG PHE A 2 -2.197 20.046 0.558 1.00 0.61 C ATOM 16 CD1 PHE A 2 -1.997 21.374 0.143 1.00 0.71 C ATOM 17 CD2 PHE A 2 -3.290 19.730 1.367 1.00 0.63 C ATOM 18 CE1 PHE A 2 -2.893 22.374 0.538 1.00 0.81 C ATOM 19 CE2 PHE A 2 -4.188 20.729 1.762 1.00 0.74 C ATOM 20 CZ PHE A 2 -3.990 22.051 1.346 1.00 0.81 C ATOM 0 H PHE A 2 1.461 18.110 -0.806 1.00 0.51 H new ATOM 0 HA PHE A 2 -0.560 20.148 -1.535 1.00 0.56 H new ATOM 0 HB2 PHE A 2 -1.775 18.160 -0.384 1.00 0.51 H new ATOM 0 HB3 PHE A 2 -0.792 18.489 1.030 1.00 0.51 H new ATOM 0 HD1 PHE A 2 -1.151 21.623 -0.481 1.00 0.71 H new ATOM 0 HD2 PHE A 2 -3.444 18.711 1.689 1.00 0.63 H new ATOM 0 HE1 PHE A 2 -2.738 23.394 0.220 1.00 0.81 H new ATOM 0 HE2 PHE A 2 -5.033 20.480 2.387 1.00 0.74 H new ATOM 0 HZ PHE A 2 -4.683 22.822 1.648 1.00 0.81 H new ATOM 30 N PHE A 3 1.424 19.770 1.092 1.00 0.51 N ATOM 31 CA PHE A 3 2.341 20.566 1.917 1.00 0.56 C ATOM 32 C PHE A 3 3.497 19.745 2.502 1.00 0.54 C ATOM 33 O PHE A 3 4.605 20.231 2.604 1.00 0.61 O ATOM 34 CB PHE A 3 1.444 21.093 3.018 1.00 0.59 C ATOM 35 CG PHE A 3 0.715 19.972 3.697 1.00 0.50 C ATOM 36 CD1 PHE A 3 -0.477 19.512 3.153 1.00 0.48 C ATOM 37 CD2 PHE A 3 1.233 19.394 4.853 1.00 0.49 C ATOM 38 CE1 PHE A 3 -1.163 18.469 3.758 1.00 0.42 C ATOM 39 CE2 PHE A 3 0.550 18.346 5.463 1.00 0.44 C ATOM 40 CZ PHE A 3 -0.653 17.881 4.910 1.00 0.39 C ATOM 0 H PHE A 3 1.299 18.798 1.376 1.00 0.51 H new ATOM 0 HA PHE A 3 2.835 21.344 1.335 1.00 0.56 H new ATOM 0 HB2 PHE A 3 2.041 21.639 3.749 1.00 0.59 H new ATOM 0 HB3 PHE A 3 0.726 21.799 2.601 1.00 0.59 H new ATOM 0 HD1 PHE A 3 -0.871 19.967 2.257 1.00 0.48 H new ATOM 0 HD2 PHE A 3 2.159 19.757 5.274 1.00 0.49 H new ATOM 0 HE1 PHE A 3 -2.091 18.114 3.335 1.00 0.42 H new ATOM 0 HE2 PHE A 3 0.945 17.892 6.360 1.00 0.44 H new ATOM 0 HZ PHE A 3 -1.183 17.066 5.380 1.00 0.39 H new ATOM 50 N ALA A 4 3.253 18.528 2.931 1.00 0.47 N ATOM 51 CA ALA A 4 4.357 17.738 3.556 1.00 0.50 C ATOM 52 C ALA A 4 3.946 16.288 3.827 1.00 0.44 C ATOM 53 O ALA A 4 4.671 15.348 3.536 1.00 0.47 O ATOM 54 CB ALA A 4 4.570 18.455 4.885 1.00 0.56 C ATOM 0 H ALA A 4 2.351 18.055 2.876 1.00 0.47 H new ATOM 0 HA ALA A 4 5.238 17.685 2.916 1.00 0.50 H new ATOM 0 HB1 ALA A 4 5.366 17.961 5.441 1.00 0.56 H new ATOM 0 HB2 ALA A 4 4.847 19.492 4.698 1.00 0.56 H new ATOM 0 HB3 ALA A 4 3.649 18.425 5.466 1.00 0.56 H new ATOM 60 N LEU A 5 2.801 16.099 4.413 1.00 0.38 N ATOM 61 CA LEU A 5 2.347 14.731 4.733 1.00 0.34 C ATOM 62 C LEU A 5 1.074 14.391 3.970 1.00 0.24 C ATOM 63 O LEU A 5 0.600 13.281 4.062 1.00 0.23 O ATOM 64 CB LEU A 5 2.102 14.734 6.242 1.00 0.39 C ATOM 65 CG LEU A 5 0.766 15.403 6.535 1.00 0.35 C ATOM 66 CD1 LEU A 5 -0.321 14.337 6.647 1.00 0.34 C ATOM 67 CD2 LEU A 5 0.862 16.161 7.853 1.00 0.44 C ATOM 0 H LEU A 5 2.158 16.843 4.684 1.00 0.38 H new ATOM 0 HA LEU A 5 3.082 13.979 4.446 1.00 0.34 H new ATOM 0 HB2 LEU A 5 2.102 13.713 6.624 1.00 0.39 H new ATOM 0 HB3 LEU A 5 2.907 15.264 6.751 1.00 0.39 H new ATOM 0 HG LEU A 5 0.519 16.094 5.729 1.00 0.35 H new ATOM 0 HD11 LEU A 5 -1.278 14.814 6.857 1.00 0.34 H new ATOM 0 HD12 LEU A 5 -0.388 13.786 5.709 1.00 0.34 H new ATOM 0 HD13 LEU A 5 -0.074 13.649 7.455 1.00 0.34 H new ATOM 0 HD21 LEU A 5 -0.093 16.642 8.067 1.00 0.44 H new ATOM 0 HD22 LEU A 5 1.106 15.465 8.656 1.00 0.44 H new ATOM 0 HD23 LEU A 5 1.642 16.919 7.781 1.00 0.44 H new ATOM 79 N ILE A 6 0.510 15.315 3.215 1.00 0.24 N ATOM 80 CA ILE A 6 -0.735 14.967 2.450 1.00 0.21 C ATOM 81 C ILE A 6 -0.651 13.537 1.841 1.00 0.19 C ATOM 82 O ILE A 6 -1.624 12.809 1.910 1.00 0.20 O ATOM 83 CB ILE A 6 -0.901 16.051 1.369 1.00 0.29 C ATOM 84 CG1 ILE A 6 -1.914 15.582 0.305 1.00 0.33 C ATOM 85 CG2 ILE A 6 0.440 16.388 0.715 1.00 0.32 C ATOM 86 CD1 ILE A 6 -1.251 14.645 -0.716 1.00 0.35 C ATOM 0 H ILE A 6 0.849 16.270 3.098 1.00 0.24 H new ATOM 0 HA ILE A 6 -1.605 14.948 3.106 1.00 0.21 H new ATOM 0 HB ILE A 6 -1.277 16.956 1.846 1.00 0.29 H new ATOM 0 HG12 ILE A 6 -2.743 15.067 0.790 1.00 0.33 H new ATOM 0 HG13 ILE A 6 -2.333 16.447 -0.209 1.00 0.33 H new ATOM 0 HG21 ILE A 6 0.292 17.156 -0.044 1.00 0.32 H new ATOM 0 HG22 ILE A 6 1.132 16.755 1.473 1.00 0.32 H new ATOM 0 HG23 ILE A 6 0.853 15.493 0.250 1.00 0.32 H new ATOM 0 HD11 ILE A 6 -1.989 14.330 -1.454 1.00 0.35 H new ATOM 0 HD12 ILE A 6 -0.438 15.170 -1.217 1.00 0.35 H new ATOM 0 HD13 ILE A 6 -0.855 13.769 -0.202 1.00 0.35 H new ATOM 98 N PRO A 7 0.500 13.145 1.287 1.00 0.23 N ATOM 99 CA PRO A 7 0.619 11.770 0.721 1.00 0.27 C ATOM 100 C PRO A 7 0.622 10.706 1.837 1.00 0.28 C ATOM 101 O PRO A 7 0.421 9.536 1.576 1.00 0.33 O ATOM 102 CB PRO A 7 1.958 11.790 -0.014 1.00 0.35 C ATOM 103 CG PRO A 7 2.746 12.858 0.661 1.00 0.35 C ATOM 104 CD PRO A 7 1.762 13.896 1.121 1.00 0.28 C ATOM 0 HA PRO A 7 -0.217 11.514 0.070 1.00 0.27 H new ATOM 0 HB2 PRO A 7 2.461 10.825 0.053 1.00 0.35 H new ATOM 0 HB3 PRO A 7 1.824 12.007 -1.074 1.00 0.35 H new ATOM 0 HG2 PRO A 7 3.304 12.452 1.505 1.00 0.35 H new ATOM 0 HG3 PRO A 7 3.475 13.292 -0.023 1.00 0.35 H new ATOM 0 HD2 PRO A 7 2.077 14.358 2.057 1.00 0.28 H new ATOM 0 HD3 PRO A 7 1.656 14.697 0.390 1.00 0.28 H new ATOM 112 N LYS A 8 0.825 11.094 3.079 1.00 0.27 N ATOM 113 CA LYS A 8 0.808 10.088 4.186 1.00 0.31 C ATOM 114 C LYS A 8 -0.532 10.165 4.918 1.00 0.26 C ATOM 115 O LYS A 8 -1.029 9.177 5.423 1.00 0.29 O ATOM 116 CB LYS A 8 1.951 10.479 5.118 1.00 0.38 C ATOM 117 CG LYS A 8 3.294 10.209 4.429 1.00 0.47 C ATOM 118 CD LYS A 8 3.918 11.534 3.975 1.00 0.47 C ATOM 119 CE LYS A 8 4.426 12.304 5.197 1.00 0.51 C ATOM 120 NZ LYS A 8 5.479 13.230 4.669 1.00 0.57 N ATOM 0 H LYS A 8 1.000 12.056 3.368 1.00 0.27 H new ATOM 0 HA LYS A 8 0.929 9.068 3.822 1.00 0.31 H new ATOM 0 HB2 LYS A 8 1.873 11.533 5.383 1.00 0.38 H new ATOM 0 HB3 LYS A 8 1.887 9.911 6.046 1.00 0.38 H new ATOM 0 HG2 LYS A 8 3.968 9.694 5.114 1.00 0.47 H new ATOM 0 HG3 LYS A 8 3.148 9.552 3.572 1.00 0.47 H new ATOM 0 HD2 LYS A 8 4.740 11.344 3.284 1.00 0.47 H new ATOM 0 HD3 LYS A 8 3.181 12.130 3.437 1.00 0.47 H new ATOM 0 HE2 LYS A 8 3.619 12.858 5.676 1.00 0.51 H new ATOM 0 HE3 LYS A 8 4.837 11.627 5.946 1.00 0.51 H new ATOM 0 HZ1 LYS A 8 5.966 13.691 5.464 1.00 0.57 H new ATOM 0 HZ2 LYS A 8 6.168 12.689 4.108 1.00 0.57 H new ATOM 0 HZ3 LYS A 8 5.035 13.954 4.068 1.00 0.57 H new ATOM 134 N ILE A 9 -1.136 11.330 4.949 1.00 0.22 N ATOM 135 CA ILE A 9 -2.463 11.469 5.615 1.00 0.21 C ATOM 136 C ILE A 9 -3.452 10.561 4.907 1.00 0.19 C ATOM 137 O ILE A 9 -4.354 10.014 5.514 1.00 0.23 O ATOM 138 CB ILE A 9 -2.845 12.951 5.475 1.00 0.23 C ATOM 139 CG1 ILE A 9 -3.514 13.431 6.768 1.00 0.31 C ATOM 140 CG2 ILE A 9 -3.806 13.166 4.298 1.00 0.25 C ATOM 141 CD1 ILE A 9 -4.619 12.451 7.176 1.00 0.34 C ATOM 0 H ILE A 9 -0.764 12.188 4.541 1.00 0.22 H new ATOM 0 HA ILE A 9 -2.452 11.183 6.667 1.00 0.21 H new ATOM 0 HB ILE A 9 -1.936 13.522 5.288 1.00 0.23 H new ATOM 0 HG12 ILE A 9 -2.773 13.510 7.564 1.00 0.31 H new ATOM 0 HG13 ILE A 9 -3.934 14.427 6.623 1.00 0.31 H new ATOM 0 HG21 ILE A 9 -4.059 14.224 4.223 1.00 0.25 H new ATOM 0 HG22 ILE A 9 -3.328 12.841 3.374 1.00 0.25 H new ATOM 0 HG23 ILE A 9 -4.715 12.586 4.460 1.00 0.25 H new ATOM 0 HD11 ILE A 9 -5.091 12.797 8.096 1.00 0.34 H new ATOM 0 HD12 ILE A 9 -5.366 12.394 6.384 1.00 0.34 H new ATOM 0 HD13 ILE A 9 -4.187 11.463 7.339 1.00 0.34 H new ATOM 153 N ILE A 10 -3.258 10.342 3.630 1.00 0.18 N ATOM 154 CA ILE A 10 -4.166 9.418 2.928 1.00 0.20 C ATOM 155 C ILE A 10 -3.676 7.981 3.140 1.00 0.22 C ATOM 156 O ILE A 10 -4.058 7.086 2.429 1.00 0.26 O ATOM 157 CB ILE A 10 -4.154 9.803 1.441 1.00 0.22 C ATOM 158 CG1 ILE A 10 -2.726 9.703 0.873 1.00 0.24 C ATOM 159 CG2 ILE A 10 -4.671 11.238 1.284 1.00 0.24 C ATOM 160 CD1 ILE A 10 -2.659 10.394 -0.493 1.00 0.26 C ATOM 0 H ILE A 10 -2.521 10.760 3.062 1.00 0.18 H new ATOM 0 HA ILE A 10 -5.185 9.482 3.310 1.00 0.20 H new ATOM 0 HB ILE A 10 -4.798 9.117 0.891 1.00 0.22 H new ATOM 0 HG12 ILE A 10 -2.019 10.167 1.560 1.00 0.24 H new ATOM 0 HG13 ILE A 10 -2.436 8.657 0.776 1.00 0.24 H new ATOM 0 HG21 ILE A 10 -4.664 11.514 0.230 1.00 0.24 H new ATOM 0 HG22 ILE A 10 -5.689 11.302 1.669 1.00 0.24 H new ATOM 0 HG23 ILE A 10 -4.029 11.919 1.842 1.00 0.24 H new ATOM 0 HD11 ILE A 10 -1.646 10.320 -0.889 1.00 0.26 H new ATOM 0 HD12 ILE A 10 -3.354 9.910 -1.180 1.00 0.26 H new ATOM 0 HD13 ILE A 10 -2.929 11.444 -0.383 1.00 0.26 H new ATOM 172 N SER A 11 -2.852 7.741 4.138 1.00 0.22 N ATOM 173 CA SER A 11 -2.377 6.345 4.386 1.00 0.27 C ATOM 174 C SER A 11 -3.592 5.409 4.440 1.00 0.30 C ATOM 175 O SER A 11 -3.592 4.323 3.887 1.00 0.36 O ATOM 176 CB SER A 11 -1.652 6.387 5.733 1.00 0.31 C ATOM 177 OG SER A 11 -1.492 5.059 6.218 1.00 0.41 O ATOM 0 H SER A 11 -2.494 8.445 4.783 1.00 0.22 H new ATOM 0 HA SER A 11 -1.713 5.978 3.603 1.00 0.27 H new ATOM 0 HB2 SER A 11 -0.679 6.866 5.622 1.00 0.31 H new ATOM 0 HB3 SER A 11 -2.221 6.982 6.448 1.00 0.31 H new ATOM 0 HG SER A 11 -1.027 5.079 7.080 1.00 0.41 H new ATOM 183 N SER A 12 -4.645 5.850 5.074 1.00 0.31 N ATOM 184 CA SER A 12 -5.883 5.016 5.138 1.00 0.36 C ATOM 185 C SER A 12 -6.531 4.921 3.736 1.00 0.35 C ATOM 186 O SER A 12 -6.684 3.834 3.216 1.00 0.37 O ATOM 187 CB SER A 12 -6.796 5.725 6.142 1.00 0.38 C ATOM 188 OG SER A 12 -8.156 5.476 5.806 1.00 0.46 O ATOM 0 H SER A 12 -4.703 6.750 5.550 1.00 0.31 H new ATOM 0 HA SER A 12 -5.684 3.991 5.451 1.00 0.36 H new ATOM 0 HB2 SER A 12 -6.589 5.370 7.152 1.00 0.38 H new ATOM 0 HB3 SER A 12 -6.599 6.797 6.135 1.00 0.38 H new ATOM 0 HG SER A 12 -8.740 5.928 6.450 1.00 0.46 H new ATOM 194 N PRO A 13 -6.877 6.057 3.154 1.00 0.34 N ATOM 195 CA PRO A 13 -7.493 6.068 1.796 1.00 0.35 C ATOM 196 C PRO A 13 -6.440 5.988 0.667 1.00 0.32 C ATOM 197 O PRO A 13 -6.681 6.448 -0.433 1.00 0.37 O ATOM 198 CB PRO A 13 -8.209 7.415 1.750 1.00 0.36 C ATOM 199 CG PRO A 13 -7.475 8.296 2.715 1.00 0.33 C ATOM 200 CD PRO A 13 -6.750 7.412 3.700 1.00 0.32 C ATOM 0 HA PRO A 13 -8.145 5.209 1.639 1.00 0.35 H new ATOM 0 HB2 PRO A 13 -8.190 7.835 0.744 1.00 0.36 H new ATOM 0 HB3 PRO A 13 -9.257 7.312 2.033 1.00 0.36 H new ATOM 0 HG2 PRO A 13 -6.768 8.935 2.185 1.00 0.33 H new ATOM 0 HG3 PRO A 13 -8.171 8.954 3.235 1.00 0.33 H new ATOM 0 HD2 PRO A 13 -5.704 7.703 3.797 1.00 0.32 H new ATOM 0 HD3 PRO A 13 -7.193 7.481 4.694 1.00 0.32 H new ATOM 208 N LEU A 14 -5.281 5.424 0.915 1.00 0.29 N ATOM 209 CA LEU A 14 -4.233 5.354 -0.158 1.00 0.28 C ATOM 210 C LEU A 14 -3.211 4.245 0.134 1.00 0.28 C ATOM 211 O LEU A 14 -3.050 3.310 -0.631 1.00 0.30 O ATOM 212 CB LEU A 14 -3.550 6.724 -0.080 1.00 0.25 C ATOM 213 CG LEU A 14 -3.114 7.214 -1.456 1.00 0.28 C ATOM 214 CD1 LEU A 14 -2.072 6.261 -2.042 1.00 0.37 C ATOM 215 CD2 LEU A 14 -4.323 7.288 -2.391 1.00 0.40 C ATOM 0 H LEU A 14 -5.015 5.011 1.809 1.00 0.29 H new ATOM 0 HA LEU A 14 -4.656 5.130 -1.137 1.00 0.28 H new ATOM 0 HB2 LEU A 14 -4.234 7.447 0.364 1.00 0.25 H new ATOM 0 HB3 LEU A 14 -2.682 6.661 0.576 1.00 0.25 H new ATOM 0 HG LEU A 14 -2.677 8.207 -1.354 1.00 0.28 H new ATOM 0 HD11 LEU A 14 -1.765 6.617 -3.025 1.00 0.37 H new ATOM 0 HD12 LEU A 14 -1.204 6.221 -1.383 1.00 0.37 H new ATOM 0 HD13 LEU A 14 -2.503 5.264 -2.136 1.00 0.37 H new ATOM 0 HD21 LEU A 14 -4.003 7.639 -3.372 1.00 0.40 H new ATOM 0 HD22 LEU A 14 -4.770 6.298 -2.487 1.00 0.40 H new ATOM 0 HD23 LEU A 14 -5.059 7.980 -1.980 1.00 0.40 H new ATOM 227 N PHE A 15 -2.516 4.353 1.235 1.00 0.28 N ATOM 228 CA PHE A 15 -1.485 3.323 1.586 1.00 0.31 C ATOM 229 C PHE A 15 -2.115 1.944 1.725 1.00 0.33 C ATOM 230 O PHE A 15 -1.620 0.987 1.181 1.00 0.36 O ATOM 231 CB PHE A 15 -0.925 3.759 2.922 1.00 0.32 C ATOM 232 CG PHE A 15 0.380 4.492 2.723 1.00 0.39 C ATOM 233 CD1 PHE A 15 0.410 5.691 2.002 1.00 0.52 C ATOM 234 CD2 PHE A 15 1.561 3.971 3.262 1.00 0.64 C ATOM 235 CE1 PHE A 15 1.621 6.369 1.818 1.00 0.61 C ATOM 236 CE2 PHE A 15 2.773 4.650 3.079 1.00 0.76 C ATOM 237 CZ PHE A 15 2.803 5.848 2.358 1.00 0.66 C ATOM 0 H PHE A 15 -2.616 5.111 1.910 1.00 0.28 H new ATOM 0 HA PHE A 15 -0.721 3.250 0.812 1.00 0.31 H new ATOM 0 HB2 PHE A 15 -1.640 4.405 3.431 1.00 0.32 H new ATOM 0 HB3 PHE A 15 -0.769 2.890 3.561 1.00 0.32 H new ATOM 0 HD1 PHE A 15 -0.502 6.094 1.587 1.00 0.52 H new ATOM 0 HD2 PHE A 15 1.539 3.046 3.819 1.00 0.64 H new ATOM 0 HE1 PHE A 15 1.643 7.293 1.260 1.00 0.61 H new ATOM 0 HE2 PHE A 15 3.685 4.248 3.495 1.00 0.76 H new ATOM 0 HZ PHE A 15 3.737 6.371 2.218 1.00 0.66 H new ATOM 247 N LYS A 16 -3.207 1.832 2.445 1.00 0.34 N ATOM 248 CA LYS A 16 -3.871 0.495 2.603 1.00 0.37 C ATOM 249 C LYS A 16 -4.064 -0.178 1.236 1.00 0.37 C ATOM 250 O LYS A 16 -4.211 -1.380 1.140 1.00 0.38 O ATOM 251 CB LYS A 16 -5.219 0.792 3.275 1.00 0.38 C ATOM 252 CG LYS A 16 -6.362 0.801 2.244 1.00 0.38 C ATOM 253 CD LYS A 16 -6.142 1.944 1.249 1.00 0.36 C ATOM 254 CE LYS A 16 -7.481 2.523 0.794 1.00 0.38 C ATOM 255 NZ LYS A 16 -7.232 2.973 -0.612 1.00 0.38 N ATOM 0 H LYS A 16 -3.666 2.604 2.928 1.00 0.34 H new ATOM 0 HA LYS A 16 -3.272 -0.194 3.198 1.00 0.37 H new ATOM 0 HB2 LYS A 16 -5.421 0.042 4.040 1.00 0.38 H new ATOM 0 HB3 LYS A 16 -5.173 1.757 3.780 1.00 0.38 H new ATOM 0 HG2 LYS A 16 -6.398 -0.152 1.717 1.00 0.38 H new ATOM 0 HG3 LYS A 16 -7.320 0.923 2.749 1.00 0.38 H new ATOM 0 HD2 LYS A 16 -5.540 2.726 1.712 1.00 0.36 H new ATOM 0 HD3 LYS A 16 -5.584 1.580 0.386 1.00 0.36 H new ATOM 0 HE2 LYS A 16 -8.273 1.775 0.838 1.00 0.38 H new ATOM 0 HE3 LYS A 16 -7.791 3.353 1.428 1.00 0.38 H new ATOM 0 HZ1 LYS A 16 -8.138 3.195 -1.071 1.00 0.38 H new ATOM 0 HZ2 LYS A 16 -6.631 3.822 -0.604 1.00 0.38 H new ATOM 0 HZ3 LYS A 16 -6.753 2.215 -1.139 1.00 0.38 H new ATOM 269 N THR A 17 -4.042 0.591 0.178 1.00 0.36 N ATOM 270 CA THR A 17 -4.196 0.021 -1.179 1.00 0.36 C ATOM 271 C THR A 17 -2.823 -0.450 -1.604 1.00 0.36 C ATOM 272 O THR A 17 -2.648 -1.562 -2.059 1.00 0.39 O ATOM 273 CB THR A 17 -4.694 1.172 -2.049 1.00 0.34 C ATOM 274 OG1 THR A 17 -6.114 1.267 -1.937 1.00 0.37 O ATOM 275 CG2 THR A 17 -4.291 0.910 -3.496 1.00 0.36 C ATOM 0 H THR A 17 -3.922 1.604 0.205 1.00 0.36 H new ATOM 0 HA THR A 17 -4.890 -0.817 -1.246 1.00 0.36 H new ATOM 0 HB THR A 17 -4.252 2.112 -1.720 1.00 0.34 H new ATOM 0 HG1 THR A 17 -6.470 1.765 -2.702 1.00 0.37 H new ATOM 0 HG21 THR A 17 -4.643 1.727 -4.125 1.00 0.36 H new ATOM 0 HG22 THR A 17 -3.205 0.841 -3.564 1.00 0.36 H new ATOM 0 HG23 THR A 17 -4.736 -0.026 -3.834 1.00 0.36 H new ATOM 283 N LEU A 18 -1.829 0.366 -1.366 1.00 0.35 N ATOM 284 CA LEU A 18 -0.450 -0.070 -1.659 1.00 0.36 C ATOM 285 C LEU A 18 -0.143 -1.207 -0.692 1.00 0.38 C ATOM 286 O LEU A 18 0.626 -2.107 -0.981 1.00 0.40 O ATOM 287 CB LEU A 18 0.445 1.144 -1.397 1.00 0.37 C ATOM 288 CG LEU A 18 1.560 1.162 -2.443 1.00 0.40 C ATOM 289 CD1 LEU A 18 2.398 -0.112 -2.311 1.00 0.44 C ATOM 290 CD2 LEU A 18 0.937 1.211 -3.841 1.00 0.46 C ATOM 0 H LEU A 18 -1.920 1.307 -0.984 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.299 -0.418 -2.681 1.00 0.36 H new ATOM 0 HB2 LEU A 18 -0.139 2.063 -1.450 1.00 0.37 H new ATOM 0 HB3 LEU A 18 0.868 1.093 -0.394 1.00 0.37 H new ATOM 0 HG LEU A 18 2.193 2.036 -2.290 1.00 0.40 H new ATOM 0 HD11 LEU A 18 3.194 -0.103 -3.055 1.00 0.44 H new ATOM 0 HD12 LEU A 18 2.835 -0.159 -1.313 1.00 0.44 H new ATOM 0 HD13 LEU A 18 1.763 -0.983 -2.470 1.00 0.44 H new ATOM 0 HD21 LEU A 18 1.728 1.224 -4.591 1.00 0.46 H new ATOM 0 HD22 LEU A 18 0.309 0.333 -3.991 1.00 0.46 H new ATOM 0 HD23 LEU A 18 0.330 2.111 -3.938 1.00 0.46 H new ATOM 302 N LEU A 19 -0.804 -1.200 0.445 1.00 0.39 N ATOM 303 CA LEU A 19 -0.614 -2.306 1.413 1.00 0.41 C ATOM 304 C LEU A 19 -1.390 -3.504 0.884 1.00 0.41 C ATOM 305 O LEU A 19 -0.887 -4.608 0.836 1.00 0.43 O ATOM 306 CB LEU A 19 -1.196 -1.829 2.739 1.00 0.42 C ATOM 307 CG LEU A 19 -0.327 -0.715 3.331 1.00 0.43 C ATOM 308 CD1 LEU A 19 -1.063 -0.060 4.499 1.00 0.46 C ATOM 309 CD2 LEU A 19 0.990 -1.303 3.839 1.00 0.50 C ATOM 0 H LEU A 19 -1.461 -0.476 0.734 1.00 0.39 H new ATOM 0 HA LEU A 19 0.431 -2.585 1.547 1.00 0.41 H new ATOM 0 HB2 LEU A 19 -2.212 -1.465 2.588 1.00 0.42 H new ATOM 0 HB3 LEU A 19 -1.256 -2.663 3.438 1.00 0.42 H new ATOM 0 HG LEU A 19 -0.123 0.027 2.559 1.00 0.43 H new ATOM 0 HD11 LEU A 19 -0.445 0.733 4.920 1.00 0.46 H new ATOM 0 HD12 LEU A 19 -2.003 0.363 4.145 1.00 0.46 H new ATOM 0 HD13 LEU A 19 -1.267 -0.807 5.266 1.00 0.46 H new ATOM 0 HD21 LEU A 19 1.605 -0.508 4.259 1.00 0.50 H new ATOM 0 HD22 LEU A 19 0.784 -2.047 4.608 1.00 0.50 H new ATOM 0 HD23 LEU A 19 1.521 -1.774 3.012 1.00 0.50 H new ATOM 321 N SER A 20 -2.603 -3.278 0.419 1.00 0.40 N ATOM 322 CA SER A 20 -3.377 -4.401 -0.177 1.00 0.40 C ATOM 323 C SER A 20 -2.568 -4.917 -1.364 1.00 0.40 C ATOM 324 O SER A 20 -2.522 -6.103 -1.636 1.00 0.39 O ATOM 325 CB SER A 20 -4.705 -3.799 -0.639 1.00 0.41 C ATOM 326 OG SER A 20 -5.439 -3.354 0.496 1.00 0.41 O ATOM 0 H SER A 20 -3.077 -2.375 0.430 1.00 0.40 H new ATOM 0 HA SER A 20 -3.562 -5.224 0.513 1.00 0.40 H new ATOM 0 HB2 SER A 20 -4.523 -2.966 -1.318 1.00 0.41 H new ATOM 0 HB3 SER A 20 -5.281 -4.541 -1.191 1.00 0.41 H new ATOM 0 HG SER A 20 -5.346 -2.383 0.586 1.00 0.41 H new ATOM 332 N ALA A 21 -1.886 -4.018 -2.049 1.00 0.41 N ATOM 333 CA ALA A 21 -1.038 -4.435 -3.187 1.00 0.41 C ATOM 334 C ALA A 21 0.064 -5.347 -2.675 1.00 0.38 C ATOM 335 O ALA A 21 0.343 -6.395 -3.230 1.00 0.36 O ATOM 336 CB ALA A 21 -0.453 -3.138 -3.738 1.00 0.45 C ATOM 0 H ALA A 21 -1.890 -3.016 -1.857 1.00 0.41 H new ATOM 0 HA ALA A 21 -1.588 -4.981 -3.953 1.00 0.41 H new ATOM 0 HB1 ALA A 21 0.191 -3.362 -4.588 1.00 0.45 H new ATOM 0 HB2 ALA A 21 -1.262 -2.481 -4.058 1.00 0.45 H new ATOM 0 HB3 ALA A 21 0.130 -2.643 -2.961 1.00 0.45 H new ATOM 342 N VAL A 22 0.664 -4.964 -1.589 1.00 0.39 N ATOM 343 CA VAL A 22 1.729 -5.800 -0.981 1.00 0.39 C ATOM 344 C VAL A 22 1.095 -7.048 -0.386 1.00 0.34 C ATOM 345 O VAL A 22 1.613 -8.140 -0.506 1.00 0.32 O ATOM 346 CB VAL A 22 2.317 -4.894 0.080 1.00 0.43 C ATOM 347 CG1 VAL A 22 2.012 -5.432 1.485 1.00 0.44 C ATOM 348 CG2 VAL A 22 3.822 -4.814 -0.129 1.00 0.49 C ATOM 0 H VAL A 22 0.460 -4.098 -1.091 1.00 0.39 H new ATOM 0 HA VAL A 22 2.491 -6.149 -1.678 1.00 0.39 H new ATOM 0 HB VAL A 22 1.872 -3.903 -0.005 1.00 0.43 H new ATOM 0 HG11 VAL A 22 2.444 -4.765 2.232 1.00 0.44 H new ATOM 0 HG12 VAL A 22 0.933 -5.486 1.628 1.00 0.44 H new ATOM 0 HG13 VAL A 22 2.443 -6.427 1.595 1.00 0.44 H new ATOM 0 HG21 VAL A 22 4.260 -4.164 0.628 1.00 0.49 H new ATOM 0 HG22 VAL A 22 4.254 -5.811 -0.046 1.00 0.49 H new ATOM 0 HG23 VAL A 22 4.031 -4.409 -1.119 1.00 0.49 H new ATOM 358 N GLY A 23 -0.058 -6.893 0.211 1.00 0.33 N ATOM 359 CA GLY A 23 -0.777 -8.071 0.773 1.00 0.30 C ATOM 360 C GLY A 23 -1.010 -9.060 -0.369 1.00 0.26 C ATOM 361 O GLY A 23 -1.196 -10.234 -0.160 1.00 0.25 O ATOM 0 H GLY A 23 -0.533 -5.998 0.333 1.00 0.33 H new ATOM 0 HA2 GLY A 23 -0.191 -8.534 1.567 1.00 0.30 H new ATOM 0 HA3 GLY A 23 -1.726 -7.766 1.214 1.00 0.30 H new ATOM 365 N SER A 24 -0.958 -8.586 -1.587 1.00 0.28 N ATOM 366 CA SER A 24 -1.139 -9.494 -2.764 1.00 0.27 C ATOM 367 C SER A 24 0.233 -9.902 -3.320 1.00 0.26 C ATOM 368 O SER A 24 0.372 -10.899 -3.992 1.00 0.24 O ATOM 369 CB SER A 24 -1.910 -8.671 -3.797 1.00 0.35 C ATOM 370 OG SER A 24 -2.487 -9.546 -4.763 1.00 0.48 O ATOM 0 H SER A 24 -0.798 -7.606 -1.820 1.00 0.28 H new ATOM 0 HA SER A 24 -1.670 -10.409 -2.502 1.00 0.27 H new ATOM 0 HB2 SER A 24 -2.690 -8.088 -3.306 1.00 0.35 H new ATOM 0 HB3 SER A 24 -1.242 -7.962 -4.285 1.00 0.35 H new ATOM 0 HG SER A 24 -2.983 -9.021 -5.425 1.00 0.48 H new ATOM 376 N ALA A 25 1.252 -9.147 -3.017 1.00 0.31 N ATOM 377 CA ALA A 25 2.625 -9.492 -3.504 1.00 0.36 C ATOM 378 C ALA A 25 3.362 -10.294 -2.427 1.00 0.36 C ATOM 379 O ALA A 25 4.302 -11.018 -2.699 1.00 0.42 O ATOM 380 CB ALA A 25 3.310 -8.145 -3.749 1.00 0.46 C ATOM 0 H ALA A 25 1.196 -8.301 -2.450 1.00 0.31 H new ATOM 0 HA ALA A 25 2.613 -10.102 -4.407 1.00 0.36 H new ATOM 0 HB1 ALA A 25 4.325 -8.313 -4.109 1.00 0.46 H new ATOM 0 HB2 ALA A 25 2.749 -7.582 -4.495 1.00 0.46 H new ATOM 0 HB3 ALA A 25 3.344 -7.580 -2.818 1.00 0.46 H new ATOM 386 N LEU A 26 2.915 -10.179 -1.207 1.00 0.32 N ATOM 387 CA LEU A 26 3.537 -10.929 -0.082 1.00 0.36 C ATOM 388 C LEU A 26 2.657 -12.133 0.268 1.00 0.33 C ATOM 389 O LEU A 26 3.139 -13.182 0.643 1.00 0.40 O ATOM 390 CB LEU A 26 3.568 -9.923 1.073 1.00 0.39 C ATOM 391 CG LEU A 26 4.689 -10.291 2.047 1.00 0.50 C ATOM 392 CD1 LEU A 26 5.729 -9.173 2.075 1.00 0.73 C ATOM 393 CD2 LEU A 26 4.107 -10.472 3.447 1.00 0.66 C ATOM 0 H LEU A 26 2.130 -9.585 -0.939 1.00 0.32 H new ATOM 0 HA LEU A 26 4.531 -11.312 -0.314 1.00 0.36 H new ATOM 0 HB2 LEU A 26 3.725 -8.916 0.687 1.00 0.39 H new ATOM 0 HB3 LEU A 26 2.609 -9.920 1.591 1.00 0.39 H new ATOM 0 HG LEU A 26 5.159 -11.219 1.723 1.00 0.50 H new ATOM 0 HD11 LEU A 26 6.527 -9.436 2.769 1.00 0.73 H new ATOM 0 HD12 LEU A 26 6.146 -9.039 1.077 1.00 0.73 H new ATOM 0 HD13 LEU A 26 5.257 -8.245 2.399 1.00 0.73 H new ATOM 0 HD21 LEU A 26 4.905 -10.734 4.142 1.00 0.66 H new ATOM 0 HD22 LEU A 26 3.637 -9.543 3.769 1.00 0.66 H new ATOM 0 HD23 LEU A 26 3.363 -11.269 3.432 1.00 0.66 H new ATOM 405 N SER A 27 1.362 -11.978 0.141 1.00 0.25 N ATOM 406 CA SER A 27 0.422 -13.094 0.457 1.00 0.26 C ATOM 407 C SER A 27 -0.066 -13.788 -0.827 1.00 0.24 C ATOM 408 O SER A 27 -0.511 -14.917 -0.793 1.00 0.35 O ATOM 409 CB SER A 27 -0.739 -12.406 1.162 1.00 0.27 C ATOM 410 OG SER A 27 -1.095 -13.143 2.328 1.00 0.37 O ATOM 0 H SER A 27 0.913 -11.117 -0.171 1.00 0.25 H new ATOM 0 HA SER A 27 0.889 -13.871 1.062 1.00 0.26 H new ATOM 0 HB2 SER A 27 -0.460 -11.388 1.434 1.00 0.27 H new ATOM 0 HB3 SER A 27 -1.594 -12.334 0.490 1.00 0.27 H new ATOM 0 HG SER A 27 -2.038 -13.404 2.275 1.00 0.37 H new ATOM 416 N SER A 28 0.003 -13.125 -1.959 1.00 0.18 N ATOM 417 CA SER A 28 -0.473 -13.761 -3.229 1.00 0.20 C ATOM 418 C SER A 28 0.701 -14.009 -4.194 1.00 0.28 C ATOM 419 O SER A 28 0.588 -13.824 -5.391 1.00 0.47 O ATOM 420 CB SER A 28 -1.462 -12.755 -3.813 1.00 0.25 C ATOM 421 OG SER A 28 -2.666 -13.427 -4.166 1.00 0.37 O ATOM 0 H SER A 28 0.366 -12.177 -2.057 1.00 0.18 H new ATOM 0 HA SER A 28 -0.930 -14.736 -3.058 1.00 0.20 H new ATOM 0 HB2 SER A 28 -1.670 -11.969 -3.087 1.00 0.25 H new ATOM 0 HB3 SER A 28 -1.031 -12.272 -4.690 1.00 0.25 H new ATOM 0 HG SER A 28 -3.303 -12.783 -4.540 1.00 0.37 H new ATOM 427 N SER A 29 1.828 -14.432 -3.676 1.00 0.28 N ATOM 428 CA SER A 29 3.019 -14.700 -4.551 1.00 0.41 C ATOM 429 C SER A 29 3.741 -15.979 -4.104 1.00 0.53 C ATOM 430 O SER A 29 4.044 -16.845 -4.905 1.00 0.62 O ATOM 431 CB SER A 29 3.926 -13.481 -4.376 1.00 0.48 C ATOM 432 OG SER A 29 4.345 -13.393 -3.016 1.00 0.47 O ATOM 0 H SER A 29 1.978 -14.605 -2.682 1.00 0.28 H new ATOM 0 HA SER A 29 2.734 -14.850 -5.592 1.00 0.41 H new ATOM 0 HB2 SER A 29 4.794 -13.563 -5.031 1.00 0.48 H new ATOM 0 HB3 SER A 29 3.394 -12.574 -4.663 1.00 0.48 H new ATOM 0 HG SER A 29 4.620 -12.474 -2.817 1.00 0.47 H new ATOM 438 N GLY A 30 4.007 -16.109 -2.828 1.00 0.59 N ATOM 439 CA GLY A 30 4.698 -17.334 -2.314 1.00 0.76 C ATOM 440 C GLY A 30 3.671 -18.223 -1.615 1.00 0.78 C ATOM 441 O GLY A 30 3.822 -18.577 -0.461 1.00 0.89 O ATOM 0 H GLY A 30 3.774 -15.416 -2.116 1.00 0.59 H new ATOM 0 HA2 GLY A 30 5.168 -17.875 -3.136 1.00 0.76 H new ATOM 0 HA3 GLY A 30 5.491 -17.056 -1.620 1.00 0.76 H new ATOM 445 N GLY A 31 2.617 -18.566 -2.310 1.00 0.72 N ATOM 446 CA GLY A 31 1.542 -19.412 -1.708 1.00 0.79 C ATOM 447 C GLY A 31 0.256 -18.589 -1.649 1.00 0.68 C ATOM 448 O GLY A 31 -0.285 -18.345 -0.590 1.00 0.71 O ATOM 0 H GLY A 31 2.453 -18.293 -3.279 1.00 0.72 H new ATOM 0 HA2 GLY A 31 1.389 -20.312 -2.304 1.00 0.79 H new ATOM 0 HA3 GLY A 31 1.830 -19.737 -0.708 1.00 0.79 H new ATOM 452 N GLN A 32 -0.219 -18.145 -2.788 1.00 0.59 N ATOM 453 CA GLN A 32 -1.463 -17.310 -2.832 1.00 0.53 C ATOM 454 C GLN A 32 -2.614 -17.983 -2.063 1.00 0.65 C ATOM 455 O GLN A 32 -2.829 -19.175 -2.170 1.00 0.77 O ATOM 456 CB GLN A 32 -1.804 -17.197 -4.325 1.00 0.50 C ATOM 457 CG GLN A 32 -3.107 -16.405 -4.511 1.00 0.51 C ATOM 458 CD GLN A 32 -4.090 -17.213 -5.367 1.00 0.63 C ATOM 459 OE1 GLN A 32 -3.854 -17.441 -6.536 1.00 0.65 O ATOM 460 NE2 GLN A 32 -5.191 -17.655 -4.835 1.00 0.76 N ATOM 0 H GLN A 32 0.205 -18.327 -3.698 1.00 0.59 H new ATOM 0 HA GLN A 32 -1.315 -16.337 -2.364 1.00 0.53 H new ATOM 0 HB2 GLN A 32 -0.990 -16.703 -4.855 1.00 0.50 H new ATOM 0 HB3 GLN A 32 -1.909 -18.192 -4.758 1.00 0.50 H new ATOM 0 HG2 GLN A 32 -3.551 -16.186 -3.540 1.00 0.51 H new ATOM 0 HG3 GLN A 32 -2.896 -15.448 -4.989 1.00 0.51 H new ATOM 0 HE21 GLN A 32 -5.395 -17.467 -3.853 1.00 0.76 H new ATOM 0 HE22 GLN A 32 -5.851 -18.190 -5.399 1.00 0.76 H new ATOM 469 N GLU A 33 -3.352 -17.217 -1.299 1.00 0.66 N ATOM 470 CA GLU A 33 -4.498 -17.792 -0.523 1.00 0.81 C ATOM 471 C GLU A 33 -5.727 -17.969 -1.430 1.00 0.88 C ATOM 472 O GLU A 33 -5.929 -17.135 -2.304 1.00 0.84 O ATOM 473 CB GLU A 33 -4.791 -16.766 0.577 1.00 0.81 C ATOM 474 CG GLU A 33 -3.752 -16.898 1.699 1.00 0.83 C ATOM 475 CD GLU A 33 -3.702 -15.604 2.512 1.00 0.83 C ATOM 476 OE1 GLU A 33 -3.083 -14.657 2.046 1.00 0.70 O ATOM 477 OE2 GLU A 33 -4.277 -15.581 3.587 1.00 1.02 O ATOM 478 OXT GLU A 33 -6.445 -18.938 -1.238 1.00 1.03 O ATOM 0 H GLU A 33 -3.211 -16.214 -1.178 1.00 0.66 H new ATOM 0 HA GLU A 33 -4.261 -18.775 -0.115 1.00 0.81 H new ATOM 0 HB2 GLU A 33 -4.767 -15.758 0.163 1.00 0.81 H new ATOM 0 HB3 GLU A 33 -5.793 -16.923 0.976 1.00 0.81 H new ATOM 0 HG2 GLU A 33 -4.008 -17.736 2.347 1.00 0.83 H new ATOM 0 HG3 GLU A 33 -2.770 -17.110 1.275 1.00 0.83 H new TER 485 GLU A 33