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+ -108:sc= 0.0701 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 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 K(o=0,f=-1.1) 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+ -166:sc= 0.881 (180deg=0.743) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 11.822 7.862 13.568 1.00 0.00 N ATOM 2 CA SER A 1 12.015 9.148 14.217 1.00 0.00 C ATOM 3 C SER A 1 13.438 9.653 13.965 1.00 0.00 C ATOM 4 O SER A 1 14.359 8.859 13.779 1.00 0.00 O ATOM 5 CB SER A 1 11.744 9.054 15.720 1.00 0.00 C ATOM 6 OG SER A 1 10.402 8.664 15.996 1.00 0.00 O ATOM 0 H1 SER A 1 11.200 7.980 12.743 1.00 0.00 H new ATOM 0 H2 SER A 1 12.742 7.488 13.258 1.00 0.00 H new ATOM 0 H3 SER A 1 11.386 7.197 14.238 1.00 0.00 H new ATOM 0 HA SER A 1 11.304 9.856 13.791 1.00 0.00 H new ATOM 0 HB2 SER A 1 12.430 8.335 16.168 1.00 0.00 H new ATOM 0 HB3 SER A 1 11.944 10.019 16.186 1.00 0.00 H new ATOM 0 HG SER A 1 10.269 8.614 16.966 1.00 0.00 H new ATOM 12 N MET A 2 13.573 10.972 13.966 1.00 0.00 N ATOM 13 CA MET A 2 14.854 11.592 13.679 1.00 0.00 C ATOM 14 C MET A 2 15.815 11.440 14.861 1.00 0.00 C ATOM 15 O MET A 2 15.433 11.665 16.008 1.00 0.00 O ATOM 16 CB MET A 2 14.646 13.079 13.379 1.00 0.00 C ATOM 17 CG MET A 2 13.979 13.274 12.016 1.00 0.00 C ATOM 18 SD MET A 2 15.174 13.032 10.713 1.00 0.00 S ATOM 19 CE MET A 2 14.140 13.324 9.287 1.00 0.00 C ATOM 0 H MET A 2 12.816 11.627 14.161 1.00 0.00 H new ATOM 0 HA MET A 2 15.291 11.094 12.813 1.00 0.00 H new ATOM 0 HB2 MET A 2 14.029 13.528 14.157 1.00 0.00 H new ATOM 0 HB3 MET A 2 15.606 13.595 13.395 1.00 0.00 H new ATOM 0 HG2 MET A 2 13.155 12.570 11.901 1.00 0.00 H new ATOM 0 HG3 MET A 2 13.554 14.275 11.950 1.00 0.00 H new ATOM 0 HE1 MET A 2 14.733 13.212 8.379 1.00 0.00 H new ATOM 0 HE2 MET A 2 13.322 12.604 9.277 1.00 0.00 H new ATOM 0 HE3 MET A 2 13.733 14.334 9.333 1.00 0.00 H new ATOM 29 N TRP A 3 17.041 11.058 14.539 1.00 0.00 N ATOM 30 CA TRP A 3 18.078 10.940 15.551 1.00 0.00 C ATOM 31 C TRP A 3 17.585 9.965 16.622 1.00 0.00 C ATOM 32 O TRP A 3 17.549 10.304 17.804 1.00 0.00 O ATOM 33 CB TRP A 3 18.450 12.312 16.116 1.00 0.00 C ATOM 34 CG TRP A 3 18.215 13.470 15.144 1.00 0.00 C ATOM 35 CD1 TRP A 3 17.537 14.605 15.363 1.00 0.00 C ATOM 36 CD2 TRP A 3 18.689 13.561 13.784 1.00 0.00 C ATOM 37 NE1 TRP A 3 17.539 15.418 14.247 1.00 0.00 N ATOM 38 CE2 TRP A 3 18.261 14.762 13.257 1.00 0.00 C ATOM 39 CE3 TRP A 3 19.453 12.657 13.024 1.00 0.00 C ATOM 40 CZ2 TRP A 3 18.548 15.171 11.949 1.00 0.00 C ATOM 41 CZ3 TRP A 3 19.730 13.080 11.719 1.00 0.00 C ATOM 42 CH2 TRP A 3 19.308 14.286 11.174 1.00 0.00 C ATOM 0 H TRP A 3 17.341 10.826 13.592 1.00 0.00 H new ATOM 0 HA TRP A 3 18.997 10.545 15.118 1.00 0.00 H new ATOM 0 HB2 TRP A 3 17.871 12.489 17.023 1.00 0.00 H new ATOM 0 HB3 TRP A 3 19.501 12.302 16.405 1.00 0.00 H new ATOM 0 HD1 TRP A 3 17.050 14.853 16.295 1.00 0.00 H new ATOM 0 HE1 TRP A 3 17.093 16.332 14.164 1.00 0.00 H new ATOM 0 HE3 TRP A 3 19.798 11.712 13.416 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 18.202 16.117 11.559 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 20.313 12.422 11.091 1.00 0.00 H new ATOM 0 HH2 TRP A 3 19.565 14.540 10.156 1.00 0.00 H new ATOM 53 N SER A 4 17.216 8.776 16.170 1.00 0.00 N ATOM 54 CA SER A 4 16.739 7.746 17.077 1.00 0.00 C ATOM 55 C SER A 4 17.306 6.385 16.668 1.00 0.00 C ATOM 56 O SER A 4 17.546 6.137 15.488 1.00 0.00 O ATOM 57 CB SER A 4 15.209 7.697 17.098 1.00 0.00 C ATOM 58 OG SER A 4 14.718 6.752 18.045 1.00 0.00 O ATOM 0 H SER A 4 17.238 8.503 15.188 1.00 0.00 H new ATOM 0 HA SER A 4 17.083 7.989 18.082 1.00 0.00 H new ATOM 0 HB2 SER A 4 14.818 8.686 17.337 1.00 0.00 H new ATOM 0 HB3 SER A 4 14.841 7.440 16.105 1.00 0.00 H new ATOM 0 HG SER A 4 13.738 6.752 18.029 1.00 0.00 H new ATOM 64 N GLY A 5 17.506 5.539 17.668 1.00 0.00 N ATOM 65 CA GLY A 5 18.126 4.245 17.442 1.00 0.00 C ATOM 66 C GLY A 5 19.605 4.402 17.079 1.00 0.00 C ATOM 67 O GLY A 5 20.276 5.306 17.573 1.00 0.00 O ATOM 0 H GLY A 5 17.249 5.725 18.637 1.00 0.00 H new ATOM 0 HA2 GLY A 5 18.031 3.631 18.337 1.00 0.00 H new ATOM 0 HA3 GLY A 5 17.604 3.723 16.640 1.00 0.00 H new ATOM 71 N MET A 6 20.069 3.507 16.220 1.00 0.00 N ATOM 72 CA MET A 6 21.422 3.600 15.699 1.00 0.00 C ATOM 73 C MET A 6 21.523 4.685 14.626 1.00 0.00 C ATOM 74 O MET A 6 21.632 4.383 13.440 1.00 0.00 O ATOM 75 CB MET A 6 21.834 2.252 15.102 1.00 0.00 C ATOM 76 CG MET A 6 21.966 1.187 16.193 1.00 0.00 C ATOM 77 SD MET A 6 22.517 -0.353 15.478 1.00 0.00 S ATOM 78 CE MET A 6 22.585 -1.368 16.945 1.00 0.00 C ATOM 0 H MET A 6 19.532 2.713 15.871 1.00 0.00 H new ATOM 0 HA MET A 6 22.089 3.863 16.520 1.00 0.00 H new ATOM 0 HB2 MET A 6 21.095 1.935 14.366 1.00 0.00 H new ATOM 0 HB3 MET A 6 22.782 2.358 14.575 1.00 0.00 H new ATOM 0 HG2 MET A 6 22.674 1.519 16.953 1.00 0.00 H new ATOM 0 HG3 MET A 6 21.007 1.044 16.691 1.00 0.00 H new ATOM 0 HE1 MET A 6 22.914 -2.372 16.678 1.00 0.00 H new ATOM 0 HE2 MET A 6 23.287 -0.933 17.656 1.00 0.00 H new ATOM 0 HE3 MET A 6 21.595 -1.419 17.398 1.00 0.00 H new ATOM 88 N TRP A 7 21.483 5.928 15.083 1.00 0.00 N ATOM 89 CA TRP A 7 21.541 7.061 14.175 1.00 0.00 C ATOM 90 C TRP A 7 22.190 8.231 14.919 1.00 0.00 C ATOM 91 O TRP A 7 23.214 8.756 14.485 1.00 0.00 O ATOM 92 CB TRP A 7 20.153 7.397 13.627 1.00 0.00 C ATOM 93 CG TRP A 7 20.170 8.354 12.433 1.00 0.00 C ATOM 94 CD1 TRP A 7 21.233 8.893 11.822 1.00 0.00 C ATOM 95 CD2 TRP A 7 19.020 8.867 11.727 1.00 0.00 C ATOM 96 NE1 TRP A 7 20.856 9.711 10.778 1.00 0.00 N ATOM 97 CE2 TRP A 7 19.467 9.695 10.717 1.00 0.00 C ATOM 98 CE3 TRP A 7 17.648 8.638 11.933 1.00 0.00 C ATOM 99 CZ2 TRP A 7 18.607 10.361 9.835 1.00 0.00 C ATOM 100 CZ3 TRP A 7 16.802 9.311 11.043 1.00 0.00 C ATOM 101 CH2 TRP A 7 17.237 10.148 10.022 1.00 0.00 C ATOM 0 H TRP A 7 21.411 6.175 16.070 1.00 0.00 H new ATOM 0 HA TRP A 7 22.148 6.824 13.302 1.00 0.00 H new ATOM 0 HB2 TRP A 7 19.657 6.473 13.332 1.00 0.00 H new ATOM 0 HB3 TRP A 7 19.556 7.838 14.425 1.00 0.00 H new ATOM 0 HD1 TRP A 7 22.257 8.710 12.111 1.00 0.00 H new ATOM 0 HE1 TRP A 7 21.481 10.232 10.163 1.00 0.00 H new ATOM 0 HE3 TRP A 7 17.276 7.994 12.716 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 18.981 11.004 9.053 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 15.737 9.170 11.158 1.00 0.00 H new ATOM 0 HH2 TRP A 7 16.520 10.632 9.375 1.00 0.00 H new ATOM 112 N ARG A 8 21.566 8.604 16.026 1.00 0.00 N ATOM 113 CA ARG A 8 22.134 9.618 16.899 1.00 0.00 C ATOM 114 C ARG A 8 23.463 9.134 17.480 1.00 0.00 C ATOM 115 O ARG A 8 24.394 9.920 17.647 1.00 0.00 O ATOM 116 CB ARG A 8 21.177 9.957 18.044 1.00 0.00 C ATOM 117 CG ARG A 8 21.629 11.220 18.780 1.00 0.00 C ATOM 118 CD ARG A 8 20.599 11.641 19.831 1.00 0.00 C ATOM 119 NE ARG A 8 21.042 12.882 20.504 1.00 0.00 N ATOM 120 CZ ARG A 8 20.340 13.510 21.458 1.00 0.00 C ATOM 121 NH1 ARG A 8 19.165 13.010 21.864 1.00 0.00 N ATOM 122 NH2 ARG A 8 20.814 14.638 22.006 1.00 0.00 N ATOM 0 H ARG A 8 20.673 8.223 16.339 1.00 0.00 H new ATOM 0 HA ARG A 8 22.300 10.515 16.302 1.00 0.00 H new ATOM 0 HB2 ARG A 8 20.171 10.101 17.651 1.00 0.00 H new ATOM 0 HB3 ARG A 8 21.130 9.122 18.743 1.00 0.00 H new ATOM 0 HG2 ARG A 8 22.591 11.041 19.260 1.00 0.00 H new ATOM 0 HG3 ARG A 8 21.775 12.029 18.065 1.00 0.00 H new ATOM 0 HD2 ARG A 8 19.629 11.800 19.359 1.00 0.00 H new ATOM 0 HD3 ARG A 8 20.470 10.846 20.565 1.00 0.00 H new ATOM 0 HE ARG A 8 21.937 13.285 20.225 1.00 0.00 H new ATOM 0 HH11 ARG A 8 18.805 12.152 21.447 1.00 0.00 H new ATOM 0 HH12 ARG A 8 18.631 13.488 22.590 1.00 0.00 H new ATOM 0 HH21 ARG A 8 21.709 15.018 21.697 1.00 0.00 H new ATOM 0 HH22 ARG A 8 20.280 15.116 22.732 1.00 0.00 H new ATOM 136 N ARG A 9 23.509 7.843 17.774 1.00 0.00 N ATOM 137 CA ARG A 9 24.711 7.243 18.328 1.00 0.00 C ATOM 138 C ARG A 9 25.817 7.199 17.272 1.00 0.00 C ATOM 139 O ARG A 9 26.995 7.334 17.596 1.00 0.00 O ATOM 140 CB ARG A 9 24.437 5.825 18.830 1.00 0.00 C ATOM 141 CG ARG A 9 23.508 5.843 20.046 1.00 0.00 C ATOM 142 CD ARG A 9 23.349 4.440 20.636 1.00 0.00 C ATOM 143 NE ARG A 9 22.451 4.485 21.811 1.00 0.00 N ATOM 144 CZ ARG A 9 22.166 3.424 22.580 1.00 0.00 C ATOM 145 NH1 ARG A 9 22.692 2.226 22.289 1.00 0.00 N ATOM 146 NH2 ARG A 9 21.357 3.562 23.638 1.00 0.00 N ATOM 0 H ARG A 9 22.733 7.195 17.639 1.00 0.00 H new ATOM 0 HA ARG A 9 25.032 7.858 19.169 1.00 0.00 H new ATOM 0 HB2 ARG A 9 23.987 5.234 18.033 1.00 0.00 H new ATOM 0 HB3 ARG A 9 25.377 5.341 19.094 1.00 0.00 H new ATOM 0 HG2 ARG A 9 23.908 6.517 20.804 1.00 0.00 H new ATOM 0 HG3 ARG A 9 22.532 6.232 19.757 1.00 0.00 H new ATOM 0 HD2 ARG A 9 22.943 3.764 19.883 1.00 0.00 H new ATOM 0 HD3 ARG A 9 24.323 4.046 20.927 1.00 0.00 H new ATOM 0 HE ARG A 9 22.022 5.379 22.051 1.00 0.00 H new ATOM 0 HH11 ARG A 9 23.309 2.122 21.483 1.00 0.00 H new ATOM 0 HH12 ARG A 9 22.476 1.418 22.873 1.00 0.00 H new ATOM 0 HH21 ARG A 9 20.958 4.474 23.859 1.00 0.00 H new ATOM 0 HH22 ARG A 9 21.140 2.755 24.223 1.00 0.00 H new ATOM 160 N LYS A 10 25.398 7.008 16.030 1.00 0.00 N ATOM 161 CA LYS A 10 26.336 6.970 14.920 1.00 0.00 C ATOM 162 C LYS A 10 26.892 8.375 14.680 1.00 0.00 C ATOM 163 O LYS A 10 28.077 8.537 14.393 1.00 0.00 O ATOM 164 CB LYS A 10 25.681 6.348 13.686 1.00 0.00 C ATOM 165 CG LYS A 10 25.777 4.821 13.725 1.00 0.00 C ATOM 166 CD LYS A 10 25.185 4.203 12.457 1.00 0.00 C ATOM 167 CE LYS A 10 25.389 2.687 12.440 1.00 0.00 C ATOM 168 NZ LYS A 10 24.896 2.112 11.168 1.00 0.00 N ATOM 0 H LYS A 10 24.421 6.878 15.767 1.00 0.00 H new ATOM 0 HA LYS A 10 27.184 6.328 15.159 1.00 0.00 H new ATOM 0 HB2 LYS A 10 24.635 6.649 13.635 1.00 0.00 H new ATOM 0 HB3 LYS A 10 26.165 6.723 12.785 1.00 0.00 H new ATOM 0 HG2 LYS A 10 26.820 4.521 13.828 1.00 0.00 H new ATOM 0 HG3 LYS A 10 25.249 4.442 14.600 1.00 0.00 H new ATOM 0 HD2 LYS A 10 24.121 4.431 12.400 1.00 0.00 H new ATOM 0 HD3 LYS A 10 25.654 4.647 11.579 1.00 0.00 H new ATOM 0 HE2 LYS A 10 26.447 2.455 12.565 1.00 0.00 H new ATOM 0 HE3 LYS A 10 24.862 2.234 13.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 25.042 1.082 11.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 23.882 2.317 11.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 25.417 2.532 10.372 1.00 0.00 H new ATOM 182 N LEU A 11 26.010 9.356 14.806 1.00 0.00 N ATOM 183 CA LEU A 11 26.395 10.741 14.596 1.00 0.00 C ATOM 184 C LEU A 11 27.286 11.198 15.753 1.00 0.00 C ATOM 185 O LEU A 11 28.190 12.009 15.561 1.00 0.00 O ATOM 186 CB LEU A 11 25.157 11.616 14.390 1.00 0.00 C ATOM 187 CG LEU A 11 24.411 11.422 13.068 1.00 0.00 C ATOM 188 CD1 LEU A 11 22.970 11.924 13.173 1.00 0.00 C ATOM 189 CD2 LEU A 11 25.165 12.080 11.910 1.00 0.00 C ATOM 0 H LEU A 11 25.029 9.219 15.051 1.00 0.00 H new ATOM 0 HA LEU A 11 26.982 10.840 13.683 1.00 0.00 H new ATOM 0 HB2 LEU A 11 24.462 11.426 15.208 1.00 0.00 H new ATOM 0 HB3 LEU A 11 25.458 12.661 14.464 1.00 0.00 H new ATOM 0 HG LEU A 11 24.365 10.354 12.856 1.00 0.00 H new ATOM 0 HD11 LEU A 11 22.462 11.774 12.220 1.00 0.00 H new ATOM 0 HD12 LEU A 11 22.448 11.370 13.953 1.00 0.00 H new ATOM 0 HD13 LEU A 11 22.972 12.986 13.421 1.00 0.00 H new ATOM 0 HD21 LEU A 11 24.613 11.927 10.983 1.00 0.00 H new ATOM 0 HD22 LEU A 11 25.264 13.149 12.101 1.00 0.00 H new ATOM 0 HD23 LEU A 11 26.155 11.634 11.820 1.00 0.00 H new ATOM 201 N LYS A 12 26.998 10.658 16.928 1.00 0.00 N ATOM 202 CA LYS A 12 27.808 10.944 18.101 1.00 0.00 C ATOM 203 C LYS A 12 29.202 10.344 17.913 1.00 0.00 C ATOM 204 O LYS A 12 30.204 10.976 18.247 1.00 0.00 O ATOM 205 CB LYS A 12 27.099 10.467 19.370 1.00 0.00 C ATOM 206 CG LYS A 12 27.897 10.846 20.619 1.00 0.00 C ATOM 207 CD LYS A 12 27.152 10.435 21.891 1.00 0.00 C ATOM 208 CE LYS A 12 27.964 10.787 23.140 1.00 0.00 C ATOM 209 NZ LYS A 12 27.235 10.380 24.362 1.00 0.00 N ATOM 0 H LYS A 12 26.216 10.024 17.093 1.00 0.00 H new ATOM 0 HA LYS A 12 27.938 12.020 18.221 1.00 0.00 H new ATOM 0 HB2 LYS A 12 26.104 10.908 19.422 1.00 0.00 H new ATOM 0 HB3 LYS A 12 26.967 9.386 19.333 1.00 0.00 H new ATOM 0 HG2 LYS A 12 28.873 10.362 20.592 1.00 0.00 H new ATOM 0 HG3 LYS A 12 28.075 11.921 20.629 1.00 0.00 H new ATOM 0 HD2 LYS A 12 26.185 10.936 21.928 1.00 0.00 H new ATOM 0 HD3 LYS A 12 26.955 9.363 21.871 1.00 0.00 H new ATOM 0 HE2 LYS A 12 28.933 10.289 23.104 1.00 0.00 H new ATOM 0 HE3 LYS A 12 28.158 11.859 23.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 27.799 10.626 25.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 26.321 10.875 24.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 27.072 9.353 24.343 1.00 0.00 H new ATOM 223 N LYS A 13 29.222 9.133 17.378 1.00 0.00 N ATOM 224 CA LYS A 13 30.479 8.449 17.122 1.00 0.00 C ATOM 225 C LYS A 13 31.273 9.227 16.071 1.00 0.00 C ATOM 226 O LYS A 13 32.493 9.350 16.176 1.00 0.00 O ATOM 227 CB LYS A 13 30.227 6.988 16.745 1.00 0.00 C ATOM 228 CG LYS A 13 31.545 6.232 16.564 1.00 0.00 C ATOM 229 CD LYS A 13 31.293 4.749 16.285 1.00 0.00 C ATOM 230 CE LYS A 13 32.611 3.995 16.096 1.00 0.00 C ATOM 231 NZ LYS A 13 32.354 2.562 15.832 1.00 0.00 N ATOM 0 H LYS A 13 28.389 8.607 17.114 1.00 0.00 H new ATOM 0 HA LYS A 13 31.088 8.420 18.026 1.00 0.00 H new ATOM 0 HB2 LYS A 13 29.631 6.506 17.520 1.00 0.00 H new ATOM 0 HB3 LYS A 13 29.648 6.942 15.823 1.00 0.00 H new ATOM 0 HG2 LYS A 13 32.109 6.670 15.741 1.00 0.00 H new ATOM 0 HG3 LYS A 13 32.155 6.338 17.461 1.00 0.00 H new ATOM 0 HD2 LYS A 13 30.734 4.310 17.111 1.00 0.00 H new ATOM 0 HD3 LYS A 13 30.678 4.643 15.392 1.00 0.00 H new ATOM 0 HE2 LYS A 13 33.170 4.429 15.267 1.00 0.00 H new ATOM 0 HE3 LYS A 13 33.229 4.102 16.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 33.259 2.065 15.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 31.840 2.148 16.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 31.783 2.465 14.968 1.00 0.00 H new ATOM 245 N LEU A 14 30.551 9.733 15.083 1.00 0.00 N ATOM 246 CA LEU A 14 31.169 10.516 14.028 1.00 0.00 C ATOM 247 C LEU A 14 31.834 11.751 14.638 1.00 0.00 C ATOM 248 O LEU A 14 33.000 12.032 14.365 1.00 0.00 O ATOM 249 CB LEU A 14 30.150 10.843 12.935 1.00 0.00 C ATOM 250 CG LEU A 14 30.709 11.498 11.670 1.00 0.00 C ATOM 251 CD1 LEU A 14 31.597 10.523 10.895 1.00 0.00 C ATOM 252 CD2 LEU A 14 29.583 12.063 10.802 1.00 0.00 C ATOM 0 H LEU A 14 29.542 9.616 14.991 1.00 0.00 H new ATOM 0 HA LEU A 14 31.954 9.940 13.537 1.00 0.00 H new ATOM 0 HB2 LEU A 14 29.645 9.920 12.649 1.00 0.00 H new ATOM 0 HB3 LEU A 14 29.393 11.503 13.358 1.00 0.00 H new ATOM 0 HG LEU A 14 31.337 12.337 11.968 1.00 0.00 H new ATOM 0 HD11 LEU A 14 31.981 11.013 10.001 1.00 0.00 H new ATOM 0 HD12 LEU A 14 32.430 10.211 11.524 1.00 0.00 H new ATOM 0 HD13 LEU A 14 31.013 9.649 10.607 1.00 0.00 H new ATOM 0 HD21 LEU A 14 30.007 12.523 9.910 1.00 0.00 H new ATOM 0 HD22 LEU A 14 28.910 11.257 10.510 1.00 0.00 H new ATOM 0 HD23 LEU A 14 29.029 12.812 11.367 1.00 0.00 H new ATOM 264 N ARG A 15 31.065 12.456 15.454 1.00 0.00 N ATOM 265 CA ARG A 15 31.581 13.622 16.150 1.00 0.00 C ATOM 266 C ARG A 15 32.855 13.262 16.917 1.00 0.00 C ATOM 267 O ARG A 15 33.893 13.895 16.733 1.00 0.00 O ATOM 268 CB ARG A 15 30.547 14.183 17.128 1.00 0.00 C ATOM 269 CG ARG A 15 30.461 15.707 17.021 1.00 0.00 C ATOM 270 CD ARG A 15 29.510 16.279 18.074 1.00 0.00 C ATOM 271 NE ARG A 15 29.456 17.753 17.961 1.00 0.00 N ATOM 272 CZ ARG A 15 28.733 18.542 18.767 1.00 0.00 C ATOM 273 NH1 ARG A 15 27.981 18.002 19.735 1.00 0.00 N ATOM 274 NH2 ARG A 15 28.762 19.872 18.606 1.00 0.00 N ATOM 0 H ARG A 15 30.087 12.242 15.649 1.00 0.00 H new ATOM 0 HA ARG A 15 31.806 14.382 15.401 1.00 0.00 H new ATOM 0 HB2 ARG A 15 29.571 13.745 16.921 1.00 0.00 H new ATOM 0 HB3 ARG A 15 30.814 13.901 18.146 1.00 0.00 H new ATOM 0 HG2 ARG A 15 31.453 16.140 17.148 1.00 0.00 H new ATOM 0 HG3 ARG A 15 30.117 15.986 16.025 1.00 0.00 H new ATOM 0 HD2 ARG A 15 28.513 15.859 17.941 1.00 0.00 H new ATOM 0 HD3 ARG A 15 29.845 15.995 19.071 1.00 0.00 H new ATOM 0 HE ARG A 15 30.003 18.196 17.223 1.00 0.00 H new ATOM 0 HH11 ARG A 15 27.959 16.990 19.859 1.00 0.00 H new ATOM 0 HH12 ARG A 15 27.431 18.603 20.348 1.00 0.00 H new ATOM 0 HH21 ARG A 15 29.335 20.284 17.869 1.00 0.00 H new ATOM 0 HH22 ARG A 15 28.211 20.472 19.220 1.00 0.00 H new ATOM 288 N ASN A 16 32.733 12.246 17.758 1.00 0.00 N ATOM 289 CA ASN A 16 33.823 11.874 18.644 1.00 0.00 C ATOM 290 C ASN A 16 35.067 11.560 17.811 1.00 0.00 C ATOM 291 O ASN A 16 36.171 11.983 18.153 1.00 0.00 O ATOM 292 CB ASN A 16 33.472 10.626 19.456 1.00 0.00 C ATOM 293 CG ASN A 16 34.520 10.363 20.539 1.00 0.00 C ATOM 294 OD1 ASN A 16 35.279 11.234 20.930 1.00 0.00 O ATOM 295 ND2 ASN A 16 34.518 9.116 21.001 1.00 0.00 N ATOM 0 H ASN A 16 31.896 11.669 17.845 1.00 0.00 H new ATOM 0 HA ASN A 16 34.004 12.707 19.323 1.00 0.00 H new ATOM 0 HB2 ASN A 16 32.492 10.751 19.916 1.00 0.00 H new ATOM 0 HB3 ASN A 16 33.405 9.763 18.793 1.00 0.00 H new ATOM 0 HD21 ASN A 16 35.179 8.840 21.727 1.00 0.00 H new ATOM 0 HD22 ASN A 16 33.855 8.436 20.630 1.00 0.00 H new ATOM 302 N ALA A 17 34.848 10.822 16.732 1.00 0.00 N ATOM 303 CA ALA A 17 35.947 10.384 15.889 1.00 0.00 C ATOM 304 C ALA A 17 36.577 11.601 15.206 1.00 0.00 C ATOM 305 O ALA A 17 37.798 11.684 15.082 1.00 0.00 O ATOM 306 CB ALA A 17 35.438 9.350 14.883 1.00 0.00 C ATOM 0 H ALA A 17 33.925 10.517 16.423 1.00 0.00 H new ATOM 0 HA ALA A 17 36.721 9.904 16.487 1.00 0.00 H new ATOM 0 HB1 ALA A 17 36.263 9.021 14.250 1.00 0.00 H new ATOM 0 HB2 ALA A 17 35.027 8.494 15.418 1.00 0.00 H new ATOM 0 HB3 ALA A 17 34.661 9.797 14.263 1.00 0.00 H new ATOM 312 N LEU A 18 35.715 12.513 14.782 1.00 0.00 N ATOM 313 CA LEU A 18 36.170 13.707 14.090 1.00 0.00 C ATOM 314 C LEU A 18 37.031 14.544 15.038 1.00 0.00 C ATOM 315 O LEU A 18 38.049 15.100 14.628 1.00 0.00 O ATOM 316 CB LEU A 18 34.982 14.471 13.503 1.00 0.00 C ATOM 317 CG LEU A 18 35.316 15.772 12.769 1.00 0.00 C ATOM 318 CD1 LEU A 18 36.209 15.504 11.556 1.00 0.00 C ATOM 319 CD2 LEU A 18 34.043 16.529 12.388 1.00 0.00 C ATOM 0 H LEU A 18 34.704 12.449 14.904 1.00 0.00 H new ATOM 0 HA LEU A 18 36.798 13.439 13.241 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.458 13.812 12.811 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.288 14.701 14.312 1.00 0.00 H new ATOM 0 HG LEU A 18 35.880 16.412 13.448 1.00 0.00 H new ATOM 0 HD11 LEU A 18 36.431 16.445 11.053 1.00 0.00 H new ATOM 0 HD12 LEU A 18 37.139 15.040 11.884 1.00 0.00 H new ATOM 0 HD13 LEU A 18 35.694 14.836 10.866 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.309 17.449 11.868 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.431 15.907 11.735 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.480 16.771 13.289 1.00 0.00 H new ATOM 331 N LYS A 19 36.591 14.608 16.286 1.00 0.00 N ATOM 332 CA LYS A 19 37.300 15.383 17.291 1.00 0.00 C ATOM 333 C LYS A 19 38.664 14.742 17.553 1.00 0.00 C ATOM 334 O LYS A 19 39.673 15.441 17.652 1.00 0.00 O ATOM 335 CB LYS A 19 36.443 15.541 18.548 1.00 0.00 C ATOM 336 CG LYS A 19 37.155 16.402 19.592 1.00 0.00 C ATOM 337 CD LYS A 19 36.251 16.660 20.800 1.00 0.00 C ATOM 338 CE LYS A 19 36.971 17.503 21.853 1.00 0.00 C ATOM 339 NZ LYS A 19 36.093 17.729 23.024 1.00 0.00 N ATOM 0 H LYS A 19 35.752 14.136 16.624 1.00 0.00 H new ATOM 0 HA LYS A 19 37.486 16.395 16.931 1.00 0.00 H new ATOM 0 HB2 LYS A 19 35.488 15.996 18.286 1.00 0.00 H new ATOM 0 HB3 LYS A 19 36.224 14.560 18.969 1.00 0.00 H new ATOM 0 HG2 LYS A 19 38.069 15.904 19.917 1.00 0.00 H new ATOM 0 HG3 LYS A 19 37.451 17.351 19.145 1.00 0.00 H new ATOM 0 HD2 LYS A 19 35.344 17.171 20.477 1.00 0.00 H new ATOM 0 HD3 LYS A 19 35.943 15.710 21.238 1.00 0.00 H new ATOM 0 HE2 LYS A 19 37.885 17.000 22.168 1.00 0.00 H new ATOM 0 HE3 LYS A 19 37.266 18.460 21.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 36.597 18.303 23.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 35.233 18.229 22.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 35.832 16.814 23.444 1.00 0.00 H new ATOM 353 N LYS A 20 38.653 13.422 17.659 1.00 0.00 N ATOM 354 CA LYS A 20 39.871 12.683 17.942 1.00 0.00 C ATOM 355 C LYS A 20 40.880 12.923 16.819 1.00 0.00 C ATOM 356 O LYS A 20 42.077 13.055 17.071 1.00 0.00 O ATOM 357 CB LYS A 20 39.557 11.205 18.182 1.00 0.00 C ATOM 358 CG LYS A 20 40.745 10.491 18.833 1.00 0.00 C ATOM 359 CD LYS A 20 40.485 8.987 18.946 1.00 0.00 C ATOM 360 CE LYS A 20 41.705 8.262 19.517 1.00 0.00 C ATOM 361 NZ LYS A 20 41.417 6.821 19.692 1.00 0.00 N ATOM 0 H LYS A 20 37.819 12.844 17.554 1.00 0.00 H new ATOM 0 HA LYS A 20 40.329 13.041 18.864 1.00 0.00 H new ATOM 0 HB2 LYS A 20 38.679 11.115 18.822 1.00 0.00 H new ATOM 0 HB3 LYS A 20 39.312 10.723 17.235 1.00 0.00 H new ATOM 0 HG2 LYS A 20 41.646 10.665 18.244 1.00 0.00 H new ATOM 0 HG3 LYS A 20 40.926 10.908 19.824 1.00 0.00 H new ATOM 0 HD2 LYS A 20 39.620 8.811 19.586 1.00 0.00 H new ATOM 0 HD3 LYS A 20 40.243 8.581 17.964 1.00 0.00 H new ATOM 0 HE2 LYS A 20 42.557 8.390 18.849 1.00 0.00 H new ATOM 0 HE3 LYS A 20 41.982 8.702 20.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 42.256 6.344 20.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 40.618 6.704 20.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 41.175 6.401 18.772 1.00 0.00 H new ATOM 375 N LYS A 21 40.362 12.972 15.601 1.00 0.00 N ATOM 376 CA LYS A 21 41.211 13.125 14.431 1.00 0.00 C ATOM 377 C LYS A 21 41.680 14.578 14.333 1.00 0.00 C ATOM 378 O LYS A 21 42.802 14.845 13.906 1.00 0.00 O ATOM 379 CB LYS A 21 40.490 12.626 13.177 1.00 0.00 C ATOM 380 CG LYS A 21 40.384 11.100 13.176 1.00 0.00 C ATOM 381 CD LYS A 21 39.554 10.609 11.989 1.00 0.00 C ATOM 382 CE LYS A 21 39.477 9.080 11.969 1.00 0.00 C ATOM 383 NZ LYS A 21 38.738 8.615 10.774 1.00 0.00 N ATOM 0 H LYS A 21 39.364 12.908 15.398 1.00 0.00 H new ATOM 0 HA LYS A 21 42.104 12.507 14.525 1.00 0.00 H new ATOM 0 HB2 LYS A 21 39.493 13.063 13.128 1.00 0.00 H new ATOM 0 HB3 LYS A 21 41.027 12.957 12.288 1.00 0.00 H new ATOM 0 HG2 LYS A 21 41.381 10.663 13.133 1.00 0.00 H new ATOM 0 HG3 LYS A 21 39.928 10.763 14.107 1.00 0.00 H new ATOM 0 HD2 LYS A 21 38.549 11.027 12.046 1.00 0.00 H new ATOM 0 HD3 LYS A 21 39.996 10.967 11.059 1.00 0.00 H new ATOM 0 HE2 LYS A 21 40.482 8.659 11.969 1.00 0.00 H new ATOM 0 HE3 LYS A 21 38.982 8.723 12.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 38.695 7.576 10.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 37.773 9.002 10.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 39.227 8.940 9.915 1.00 0.00 H new ATOM 397 N LEU A 22 40.796 15.480 14.737 1.00 0.00 N ATOM 398 CA LEU A 22 41.074 16.902 14.624 1.00 0.00 C ATOM 399 C LEU A 22 42.185 17.279 15.606 1.00 0.00 C ATOM 400 O LEU A 22 43.094 18.032 15.260 1.00 0.00 O ATOM 401 CB LEU A 22 39.790 17.715 14.807 1.00 0.00 C ATOM 402 CG LEU A 22 39.941 19.235 14.717 1.00 0.00 C ATOM 403 CD1 LEU A 22 40.353 19.662 13.307 1.00 0.00 C ATOM 404 CD2 LEU A 22 38.664 19.940 15.180 1.00 0.00 C ATOM 0 H LEU A 22 39.888 15.253 15.143 1.00 0.00 H new ATOM 0 HA LEU A 22 41.436 17.141 13.624 1.00 0.00 H new ATOM 0 HB2 LEU A 22 39.071 17.396 14.053 1.00 0.00 H new ATOM 0 HB3 LEU A 22 39.363 17.469 15.779 1.00 0.00 H new ATOM 0 HG LEU A 22 40.741 19.540 15.392 1.00 0.00 H new ATOM 0 HD11 LEU A 22 40.453 20.747 13.270 1.00 0.00 H new ATOM 0 HD12 LEU A 22 41.307 19.200 13.051 1.00 0.00 H new ATOM 0 HD13 LEU A 22 39.593 19.344 12.594 1.00 0.00 H new ATOM 0 HD21 LEU A 22 38.797 21.019 15.106 1.00 0.00 H new ATOM 0 HD22 LEU A 22 37.830 19.633 14.549 1.00 0.00 H new ATOM 0 HD23 LEU A 22 38.454 19.670 16.215 1.00 0.00 H new ATOM 416 N LYS A 23 42.076 16.739 16.810 1.00 0.00 N ATOM 417 CA LYS A 23 43.096 16.954 17.822 1.00 0.00 C ATOM 418 C LYS A 23 44.349 16.156 17.454 1.00 0.00 C ATOM 419 O LYS A 23 45.468 16.636 17.628 1.00 0.00 O ATOM 420 CB LYS A 23 42.548 16.628 19.213 1.00 0.00 C ATOM 421 CG LYS A 23 43.612 16.857 20.289 1.00 0.00 C ATOM 422 CD LYS A 23 43.028 16.656 21.689 1.00 0.00 C ATOM 423 CE LYS A 23 44.129 16.688 22.752 1.00 0.00 C ATOM 424 NZ LYS A 23 43.584 16.305 24.074 1.00 0.00 N ATOM 0 H LYS A 23 41.297 16.153 17.108 1.00 0.00 H new ATOM 0 HA LYS A 23 43.384 18.005 17.855 1.00 0.00 H new ATOM 0 HB2 LYS A 23 41.677 17.250 19.420 1.00 0.00 H new ATOM 0 HB3 LYS A 23 42.213 15.591 19.242 1.00 0.00 H new ATOM 0 HG2 LYS A 23 44.443 16.169 20.136 1.00 0.00 H new ATOM 0 HG3 LYS A 23 44.013 17.867 20.200 1.00 0.00 H new ATOM 0 HD2 LYS A 23 42.295 17.435 21.896 1.00 0.00 H new ATOM 0 HD3 LYS A 23 42.502 15.703 21.734 1.00 0.00 H new ATOM 0 HE2 LYS A 23 44.933 16.007 22.472 1.00 0.00 H new ATOM 0 HE3 LYS A 23 44.562 17.687 22.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 44.267 16.556 24.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 42.690 16.810 24.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 43.411 15.280 24.094 1.00 0.00 H new ATOM 438 N GLY A 24 44.120 14.952 16.952 1.00 0.00 N ATOM 439 CA GLY A 24 45.214 14.103 16.512 1.00 0.00 C ATOM 440 C GLY A 24 45.748 13.254 17.667 1.00 0.00 C ATOM 441 O GLY A 24 46.954 13.208 17.903 1.00 0.00 O ATOM 0 H GLY A 24 43.192 14.544 16.840 1.00 0.00 H new ATOM 0 HA2 GLY A 24 44.873 13.453 15.706 1.00 0.00 H new ATOM 0 HA3 GLY A 24 46.017 14.719 16.107 1.00 0.00 H new ATOM 445 N GLU A 25 44.823 12.603 18.357 1.00 0.00 N ATOM 446 CA GLU A 25 45.189 11.720 19.453 1.00 0.00 C ATOM 447 C GLU A 25 45.480 10.313 18.927 1.00 0.00 C ATOM 448 O GLU A 25 44.971 9.921 17.878 1.00 0.00 O ATOM 449 CB GLU A 25 44.095 11.691 20.522 1.00 0.00 C ATOM 450 CG GLU A 25 43.840 13.090 21.084 1.00 0.00 C ATOM 451 CD GLU A 25 42.939 13.028 22.320 1.00 0.00 C ATOM 452 OE1 GLU A 25 41.829 12.471 22.185 1.00 0.00 O ATOM 453 OE2 GLU A 25 43.381 13.541 23.371 1.00 0.00 O ATOM 0 H GLU A 25 43.821 12.669 18.179 1.00 0.00 H new ATOM 0 HA GLU A 25 46.096 12.107 19.918 1.00 0.00 H new ATOM 0 HB2 GLU A 25 43.174 11.294 20.094 1.00 0.00 H new ATOM 0 HB3 GLU A 25 44.388 11.019 21.329 1.00 0.00 H new ATOM 0 HG2 GLU A 25 44.788 13.560 21.344 1.00 0.00 H new ATOM 0 HG3 GLU A 25 43.374 13.713 20.321 1.00 0.00 H new ATOM 460 N LYS A 26 46.298 9.593 19.680 1.00 0.00 N ATOM 461 CA LYS A 26 46.646 8.230 19.314 1.00 0.00 C ATOM 462 C LYS A 26 45.392 7.353 19.380 1.00 0.00 C ATOM 463 O LYS A 26 44.651 7.435 20.330 1.00 0.00 O ATOM 464 CB LYS A 26 47.797 7.720 20.182 1.00 0.00 C ATOM 465 CG LYS A 26 49.100 8.451 19.850 1.00 0.00 C ATOM 466 CD LYS A 26 50.252 7.944 20.720 1.00 0.00 C ATOM 467 CE LYS A 26 51.553 8.677 20.388 1.00 0.00 C ATOM 468 NZ LYS A 26 52.659 8.176 21.235 1.00 0.00 N ATOM 469 OXT LYS A 26 45.237 6.572 18.362 1.00 0.00 O ATOM 0 H LYS A 26 46.730 9.927 20.542 1.00 0.00 H new ATOM 0 HA LYS A 26 47.010 8.192 18.287 1.00 0.00 H new ATOM 0 HB2 LYS A 26 47.554 7.863 21.235 1.00 0.00 H new ATOM 0 HB3 LYS A 26 47.927 6.649 20.027 1.00 0.00 H new ATOM 0 HG2 LYS A 26 49.344 8.306 18.798 1.00 0.00 H new ATOM 0 HG3 LYS A 26 48.969 9.522 20.003 1.00 0.00 H new ATOM 0 HD2 LYS A 26 50.008 8.087 21.773 1.00 0.00 H new ATOM 0 HD3 LYS A 26 50.384 6.873 20.567 1.00 0.00 H new ATOM 0 HE2 LYS A 26 51.799 8.535 19.336 1.00 0.00 H new ATOM 0 HE3 LYS A 26 51.424 9.748 20.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 53.535 8.683 20.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 52.428 8.334 22.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 52.792 7.158 21.066 1.00 0.00 H new TER 483 LYS A 26