USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 371 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 ARG N :NH3+ -135:sc= -0.0271 (180deg=-0.485) USER MOD Single : A 2 SER OG : rot 160:sc= -0.161 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -67:sc= 1.27 USER MOD Single : A 21 CYS SG : rot 59:sc= 0.0792 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 41 GLN : amide:sc= -0.0468 K(o=-0.047,f=-0.8) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.637 10.638 12.081 1.00 0.00 N ATOM 2 CA ARG A 1 4.874 10.608 11.250 1.00 0.00 C ATOM 3 C ARG A 1 4.489 10.539 9.777 1.00 0.00 C ATOM 4 O ARG A 1 4.287 9.455 9.228 1.00 0.00 O ATOM 5 CB ARG A 1 5.710 9.383 11.629 1.00 0.00 C ATOM 6 CG ARG A 1 6.133 9.487 13.095 1.00 0.00 C ATOM 7 CD ARG A 1 7.049 8.313 13.447 1.00 0.00 C ATOM 8 NE ARG A 1 7.296 8.278 14.891 1.00 0.00 N ATOM 9 CZ ARG A 1 7.801 7.211 15.530 1.00 0.00 C ATOM 10 NH1 ARG A 1 8.122 6.106 14.901 1.00 0.00 N ATOM 11 NH2 ARG A 1 7.980 7.277 16.821 1.00 0.00 N ATOM 0 H1 ARG A 1 3.731 11.366 12.818 1.00 0.00 H new ATOM 0 H2 ARG A 1 2.819 10.860 11.478 1.00 0.00 H new ATOM 0 H3 ARG A 1 3.496 9.709 12.528 1.00 0.00 H new ATOM 0 HA ARG A 1 5.460 11.510 11.426 1.00 0.00 H new ATOM 0 HB2 ARG A 1 5.133 8.472 11.470 1.00 0.00 H new ATOM 0 HB3 ARG A 1 6.590 9.318 10.989 1.00 0.00 H new ATOM 0 HG2 ARG A 1 6.650 10.430 13.269 1.00 0.00 H new ATOM 0 HG3 ARG A 1 5.254 9.482 13.739 1.00 0.00 H new ATOM 0 HD2 ARG A 1 6.592 7.377 13.126 1.00 0.00 H new ATOM 0 HD3 ARG A 1 7.994 8.406 12.911 1.00 0.00 H new ATOM 0 HE ARG A 1 7.072 9.108 15.440 1.00 0.00 H new ATOM 0 HH11 ARG A 1 7.990 6.037 13.892 1.00 0.00 H new ATOM 0 HH12 ARG A 1 8.503 5.316 15.421 1.00 0.00 H new ATOM 0 HH21 ARG A 1 7.737 8.129 17.327 1.00 0.00 H new ATOM 0 HH22 ARG A 1 8.363 6.477 17.324 1.00 0.00 H new ATOM 25 N SER A 2 4.389 11.701 9.140 1.00 0.00 N ATOM 26 CA SER A 2 4.016 11.762 7.730 1.00 0.00 C ATOM 27 C SER A 2 4.977 10.933 6.883 1.00 0.00 C ATOM 28 O SER A 2 6.169 10.853 7.178 1.00 0.00 O ATOM 29 CB SER A 2 4.027 13.213 7.249 1.00 0.00 C ATOM 30 OG SER A 2 3.392 13.287 5.980 1.00 0.00 O ATOM 0 H SER A 2 4.560 12.608 9.574 1.00 0.00 H new ATOM 0 HA SER A 2 3.012 11.352 7.622 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.510 13.851 7.966 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.052 13.578 7.179 1.00 0.00 H new ATOM 0 HG SER A 2 3.107 14.209 5.810 1.00 0.00 H new ATOM 36 N LEU A 3 4.445 10.310 5.836 1.00 0.00 N ATOM 37 CA LEU A 3 5.257 9.474 4.955 1.00 0.00 C ATOM 38 C LEU A 3 6.435 10.240 4.344 1.00 0.00 C ATOM 39 O LEU A 3 7.434 9.632 3.960 1.00 0.00 O ATOM 40 CB LEU A 3 4.386 8.908 3.830 1.00 0.00 C ATOM 41 CG LEU A 3 3.218 8.111 4.418 1.00 0.00 C ATOM 42 CD1 LEU A 3 2.300 7.643 3.286 1.00 0.00 C ATOM 43 CD2 LEU A 3 3.752 6.888 5.167 1.00 0.00 C ATOM 0 H LEU A 3 3.460 10.367 5.577 1.00 0.00 H new ATOM 0 HA LEU A 3 5.665 8.668 5.564 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.006 9.720 3.210 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.985 8.267 3.184 1.00 0.00 H new ATOM 0 HG LEU A 3 2.662 8.746 5.107 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.468 7.075 3.703 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.915 8.509 2.748 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.863 7.010 2.599 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.918 6.324 5.584 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.310 6.254 4.478 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.409 7.214 5.974 1.00 0.00 H new ATOM 55 N LEU A 4 6.313 11.562 4.224 1.00 0.00 N ATOM 56 CA LEU A 4 7.377 12.367 3.622 1.00 0.00 C ATOM 57 C LEU A 4 8.713 12.209 4.356 1.00 0.00 C ATOM 58 O LEU A 4 9.774 12.391 3.760 1.00 0.00 O ATOM 59 CB LEU A 4 6.973 13.843 3.618 1.00 0.00 C ATOM 60 CG LEU A 4 5.913 14.084 2.541 1.00 0.00 C ATOM 61 CD1 LEU A 4 4.533 13.699 3.080 1.00 0.00 C ATOM 62 CD2 LEU A 4 5.909 15.564 2.153 1.00 0.00 C ATOM 0 H LEU A 4 5.499 12.094 4.531 1.00 0.00 H new ATOM 0 HA LEU A 4 7.514 12.009 2.602 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.583 14.126 4.596 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.846 14.468 3.430 1.00 0.00 H new ATOM 0 HG LEU A 4 6.143 13.475 1.667 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.781 13.872 2.310 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.532 12.645 3.358 1.00 0.00 H new ATOM 0 HD13 LEU A 4 4.302 14.306 3.956 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.154 15.737 1.386 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.680 16.169 3.030 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.890 15.841 1.766 1.00 0.00 H new ATOM 74 N GLU A 5 8.661 11.872 5.642 1.00 0.00 N ATOM 75 CA GLU A 5 9.881 11.718 6.438 1.00 0.00 C ATOM 76 C GLU A 5 10.482 10.310 6.347 1.00 0.00 C ATOM 77 O GLU A 5 11.648 10.112 6.693 1.00 0.00 O ATOM 78 CB GLU A 5 9.578 12.042 7.903 1.00 0.00 C ATOM 79 CG GLU A 5 9.139 13.507 8.022 1.00 0.00 C ATOM 80 CD GLU A 5 8.904 13.912 9.481 1.00 0.00 C ATOM 81 OE1 GLU A 5 8.887 13.049 10.347 1.00 0.00 O ATOM 82 OE2 GLU A 5 8.739 15.098 9.714 1.00 0.00 O ATOM 0 H GLU A 5 7.796 11.701 6.154 1.00 0.00 H new ATOM 0 HA GLU A 5 10.617 12.411 6.030 1.00 0.00 H new ATOM 0 HB2 GLU A 5 8.793 11.384 8.277 1.00 0.00 H new ATOM 0 HB3 GLU A 5 10.462 11.865 8.516 1.00 0.00 H new ATOM 0 HG2 GLU A 5 9.901 14.152 7.584 1.00 0.00 H new ATOM 0 HG3 GLU A 5 8.224 13.660 7.450 1.00 0.00 H new ATOM 89 N GLY A 6 9.703 9.334 5.887 1.00 0.00 N ATOM 90 CA GLY A 6 10.179 7.955 5.794 1.00 0.00 C ATOM 91 C GLY A 6 10.742 7.595 4.413 1.00 0.00 C ATOM 92 O GLY A 6 11.032 6.424 4.162 1.00 0.00 O ATOM 0 H GLY A 6 8.742 9.471 5.574 1.00 0.00 H new ATOM 0 HA2 GLY A 6 10.951 7.794 6.546 1.00 0.00 H new ATOM 0 HA3 GLY A 6 9.358 7.279 6.031 1.00 0.00 H new ATOM 96 N GLU A 7 10.903 8.574 3.521 1.00 0.00 N ATOM 97 CA GLU A 7 11.347 8.286 2.161 1.00 0.00 C ATOM 98 C GLU A 7 12.871 8.260 2.076 1.00 0.00 C ATOM 99 O GLU A 7 13.562 8.954 2.821 1.00 0.00 O ATOM 100 CB GLU A 7 10.803 9.343 1.199 1.00 0.00 C ATOM 101 CG GLU A 7 9.270 9.303 1.206 1.00 0.00 C ATOM 102 CD GLU A 7 8.669 10.284 0.193 1.00 0.00 C ATOM 103 OE1 GLU A 7 9.398 11.101 -0.351 1.00 0.00 O ATOM 104 OE2 GLU A 7 7.472 10.202 -0.024 1.00 0.00 O ATOM 0 H GLU A 7 10.734 9.561 3.715 1.00 0.00 H new ATOM 0 HA GLU A 7 10.966 7.304 1.882 1.00 0.00 H new ATOM 0 HB2 GLU A 7 11.153 10.332 1.494 1.00 0.00 H new ATOM 0 HB3 GLU A 7 11.177 9.160 0.192 1.00 0.00 H new ATOM 0 HG2 GLU A 7 8.932 8.292 0.977 1.00 0.00 H new ATOM 0 HG3 GLU A 7 8.905 9.543 2.205 1.00 0.00 H new ATOM 111 N ILE A 8 13.379 7.447 1.156 1.00 0.00 N ATOM 112 CA ILE A 8 14.819 7.282 0.984 1.00 0.00 C ATOM 113 C ILE A 8 15.409 8.450 0.178 1.00 0.00 C ATOM 114 O ILE A 8 14.751 8.931 -0.747 1.00 0.00 O ATOM 115 CB ILE A 8 15.102 5.947 0.281 1.00 0.00 C ATOM 116 CG1 ILE A 8 16.615 5.730 0.172 1.00 0.00 C ATOM 117 CG2 ILE A 8 14.483 5.942 -1.120 1.00 0.00 C ATOM 118 CD1 ILE A 8 16.899 4.328 -0.369 1.00 0.00 C ATOM 0 H ILE A 8 12.813 6.890 0.516 1.00 0.00 H new ATOM 0 HA ILE A 8 15.294 7.278 1.965 1.00 0.00 H new ATOM 0 HB ILE A 8 14.659 5.142 0.867 1.00 0.00 H new ATOM 0 HG12 ILE A 8 17.053 6.480 -0.487 1.00 0.00 H new ATOM 0 HG13 ILE A 8 17.081 5.854 1.150 1.00 0.00 H new ATOM 0 HG21 ILE A 8 14.692 4.989 -1.607 1.00 0.00 H new ATOM 0 HG22 ILE A 8 13.405 6.081 -1.042 1.00 0.00 H new ATOM 0 HG23 ILE A 8 14.911 6.752 -1.710 1.00 0.00 H new ATOM 0 HD11 ILE A 8 17.976 4.178 -0.445 1.00 0.00 H new ATOM 0 HD12 ILE A 8 16.476 3.585 0.307 1.00 0.00 H new ATOM 0 HD13 ILE A 8 16.448 4.220 -1.355 1.00 0.00 H new ATOM 130 N PRO A 9 16.602 8.924 0.485 1.00 0.00 N ATOM 131 CA PRO A 9 17.255 9.983 -0.348 1.00 0.00 C ATOM 132 C PRO A 9 17.586 9.455 -1.742 1.00 0.00 C ATOM 133 O PRO A 9 17.863 8.269 -1.914 1.00 0.00 O ATOM 134 CB PRO A 9 18.532 10.365 0.417 1.00 0.00 C ATOM 135 CG PRO A 9 18.392 9.770 1.776 1.00 0.00 C ATOM 136 CD PRO A 9 17.461 8.569 1.631 1.00 0.00 C ATOM 0 HA PRO A 9 16.602 10.842 -0.499 1.00 0.00 H new ATOM 0 HB2 PRO A 9 19.418 9.981 -0.088 1.00 0.00 H new ATOM 0 HB3 PRO A 9 18.643 11.448 0.475 1.00 0.00 H new ATOM 0 HG2 PRO A 9 19.362 9.463 2.167 1.00 0.00 H new ATOM 0 HG3 PRO A 9 17.981 10.497 2.477 1.00 0.00 H new ATOM 0 HD2 PRO A 9 18.019 7.651 1.444 1.00 0.00 H new ATOM 0 HD3 PRO A 9 16.874 8.406 2.535 1.00 0.00 H new ATOM 144 N PHE A 10 17.556 10.340 -2.735 1.00 0.00 N ATOM 145 CA PHE A 10 17.694 9.914 -4.125 1.00 0.00 C ATOM 146 C PHE A 10 18.981 9.104 -4.328 1.00 0.00 C ATOM 147 O PHE A 10 19.989 9.396 -3.682 1.00 0.00 O ATOM 148 CB PHE A 10 17.713 11.138 -5.042 1.00 0.00 C ATOM 149 CG PHE A 10 16.460 11.977 -4.945 1.00 0.00 C ATOM 150 CD1 PHE A 10 15.225 11.436 -5.320 1.00 0.00 C ATOM 151 CD2 PHE A 10 16.534 13.296 -4.480 1.00 0.00 C ATOM 152 CE1 PHE A 10 14.063 12.213 -5.229 1.00 0.00 C ATOM 153 CE2 PHE A 10 15.373 14.073 -4.389 1.00 0.00 C ATOM 154 CZ PHE A 10 14.138 13.531 -4.763 1.00 0.00 C ATOM 0 H PHE A 10 17.439 11.345 -2.606 1.00 0.00 H new ATOM 0 HA PHE A 10 16.843 9.280 -4.372 1.00 0.00 H new ATOM 0 HB2 PHE A 10 18.576 11.756 -4.794 1.00 0.00 H new ATOM 0 HB3 PHE A 10 17.843 10.809 -6.073 1.00 0.00 H new ATOM 0 HD1 PHE A 10 15.168 10.419 -5.680 1.00 0.00 H new ATOM 0 HD2 PHE A 10 17.487 13.714 -4.191 1.00 0.00 H new ATOM 0 HE1 PHE A 10 13.110 11.796 -5.518 1.00 0.00 H new ATOM 0 HE2 PHE A 10 15.430 15.090 -4.030 1.00 0.00 H new ATOM 0 HZ PHE A 10 13.242 14.130 -4.692 1.00 0.00 H new ATOM 164 N PRO A 11 18.987 8.106 -5.191 1.00 0.00 N ATOM 165 CA PRO A 11 20.195 7.233 -5.367 1.00 0.00 C ATOM 166 C PRO A 11 21.523 7.925 -5.737 1.00 0.00 C ATOM 167 O PRO A 11 22.566 7.374 -5.376 1.00 0.00 O ATOM 168 CB PRO A 11 19.807 6.251 -6.481 1.00 0.00 C ATOM 169 CG PRO A 11 18.323 6.294 -6.572 1.00 0.00 C ATOM 170 CD PRO A 11 17.901 7.681 -6.100 1.00 0.00 C ATOM 0 HA PRO A 11 20.420 6.787 -4.398 1.00 0.00 H new ATOM 0 HB2 PRO A 11 20.264 6.537 -7.429 1.00 0.00 H new ATOM 0 HB3 PRO A 11 20.154 5.244 -6.251 1.00 0.00 H new ATOM 0 HG2 PRO A 11 17.992 6.115 -7.595 1.00 0.00 H new ATOM 0 HG3 PRO A 11 17.874 5.519 -5.951 1.00 0.00 H new ATOM 0 HD2 PRO A 11 17.792 8.370 -6.938 1.00 0.00 H new ATOM 0 HD3 PRO A 11 16.941 7.650 -5.585 1.00 0.00 H new ATOM 178 N PRO A 12 21.564 9.049 -6.442 1.00 0.00 N ATOM 179 CA PRO A 12 22.878 9.673 -6.816 1.00 0.00 C ATOM 180 C PRO A 12 23.767 9.999 -5.615 1.00 0.00 C ATOM 181 O PRO A 12 24.993 9.994 -5.736 1.00 0.00 O ATOM 182 CB PRO A 12 22.502 10.956 -7.560 1.00 0.00 C ATOM 183 CG PRO A 12 21.123 10.722 -8.068 1.00 0.00 C ATOM 184 CD PRO A 12 20.451 9.802 -7.054 1.00 0.00 C ATOM 0 HA PRO A 12 23.467 8.978 -7.415 1.00 0.00 H new ATOM 0 HB2 PRO A 12 22.536 11.820 -6.897 1.00 0.00 H new ATOM 0 HB3 PRO A 12 23.195 11.154 -8.378 1.00 0.00 H new ATOM 0 HG2 PRO A 12 20.578 11.661 -8.164 1.00 0.00 H new ATOM 0 HG3 PRO A 12 21.144 10.264 -9.057 1.00 0.00 H new ATOM 0 HD2 PRO A 12 19.899 10.372 -6.306 1.00 0.00 H new ATOM 0 HD3 PRO A 12 19.738 9.134 -7.536 1.00 0.00 H new ATOM 192 N THR A 13 23.159 10.280 -4.465 1.00 0.00 N ATOM 193 CA THR A 13 23.938 10.596 -3.266 1.00 0.00 C ATOM 194 C THR A 13 24.884 9.455 -2.882 1.00 0.00 C ATOM 195 O THR A 13 25.964 9.685 -2.323 1.00 0.00 O ATOM 196 CB THR A 13 22.992 10.888 -2.100 1.00 0.00 C ATOM 197 OG1 THR A 13 22.051 11.877 -2.493 1.00 0.00 O ATOM 198 CG2 THR A 13 23.795 11.397 -0.902 1.00 0.00 C ATOM 0 H THR A 13 22.147 10.296 -4.336 1.00 0.00 H new ATOM 0 HA THR A 13 24.545 11.474 -3.487 1.00 0.00 H new ATOM 0 HB THR A 13 22.467 9.974 -1.821 1.00 0.00 H new ATOM 0 HG1 THR A 13 21.443 12.064 -1.748 1.00 0.00 H new ATOM 0 HG21 THR A 13 23.119 11.604 -0.072 1.00 0.00 H new ATOM 0 HG22 THR A 13 24.518 10.639 -0.600 1.00 0.00 H new ATOM 0 HG23 THR A 13 24.321 12.311 -1.178 1.00 0.00 H new ATOM 206 N SER A 14 24.493 8.221 -3.192 1.00 0.00 N ATOM 207 CA SER A 14 25.321 7.072 -2.851 1.00 0.00 C ATOM 208 C SER A 14 26.702 7.178 -3.495 1.00 0.00 C ATOM 209 O SER A 14 27.690 6.720 -2.918 1.00 0.00 O ATOM 210 CB SER A 14 24.642 5.783 -3.315 1.00 0.00 C ATOM 211 OG SER A 14 24.621 5.752 -4.736 1.00 0.00 O ATOM 0 H SER A 14 23.621 7.995 -3.671 1.00 0.00 H new ATOM 0 HA SER A 14 25.443 7.055 -1.768 1.00 0.00 H new ATOM 0 HB2 SER A 14 25.178 4.916 -2.928 1.00 0.00 H new ATOM 0 HB3 SER A 14 23.626 5.731 -2.923 1.00 0.00 H new ATOM 0 HG SER A 14 24.029 6.458 -5.070 1.00 0.00 H new ATOM 217 N ILE A 15 26.782 7.796 -4.677 1.00 0.00 N ATOM 218 CA ILE A 15 28.078 7.942 -5.335 1.00 0.00 C ATOM 219 C ILE A 15 29.042 8.727 -4.443 1.00 0.00 C ATOM 220 O ILE A 15 30.237 8.422 -4.394 1.00 0.00 O ATOM 221 CB ILE A 15 27.906 8.664 -6.680 1.00 0.00 C ATOM 222 CG1 ILE A 15 26.917 7.890 -7.557 1.00 0.00 C ATOM 223 CG2 ILE A 15 29.253 8.747 -7.406 1.00 0.00 C ATOM 224 CD1 ILE A 15 26.607 8.701 -8.817 1.00 0.00 C ATOM 0 H ILE A 15 25.990 8.191 -5.183 1.00 0.00 H new ATOM 0 HA ILE A 15 28.493 6.950 -5.512 1.00 0.00 H new ATOM 0 HB ILE A 15 27.529 9.670 -6.494 1.00 0.00 H new ATOM 0 HG12 ILE A 15 27.337 6.922 -7.829 1.00 0.00 H new ATOM 0 HG13 ILE A 15 25.999 7.695 -7.003 1.00 0.00 H new ATOM 0 HG21 ILE A 15 29.122 9.260 -8.359 1.00 0.00 H new ATOM 0 HG22 ILE A 15 29.964 9.299 -6.791 1.00 0.00 H new ATOM 0 HG23 ILE A 15 29.632 7.741 -7.585 1.00 0.00 H new ATOM 0 HD11 ILE A 15 25.903 8.150 -9.441 1.00 0.00 H new ATOM 0 HD12 ILE A 15 26.169 9.658 -8.535 1.00 0.00 H new ATOM 0 HD13 ILE A 15 27.528 8.873 -9.374 1.00 0.00 H new ATOM 236 N LEU A 16 28.523 9.711 -3.701 1.00 0.00 N ATOM 237 CA LEU A 16 29.361 10.421 -2.738 1.00 0.00 C ATOM 238 C LEU A 16 29.898 9.466 -1.676 1.00 0.00 C ATOM 239 O LEU A 16 31.054 9.574 -1.255 1.00 0.00 O ATOM 240 CB LEU A 16 28.556 11.536 -2.066 1.00 0.00 C ATOM 241 CG LEU A 16 28.018 12.504 -3.123 1.00 0.00 C ATOM 242 CD1 LEU A 16 27.132 13.552 -2.447 1.00 0.00 C ATOM 243 CD2 LEU A 16 29.182 13.209 -3.823 1.00 0.00 C ATOM 0 H LEU A 16 27.554 10.025 -3.747 1.00 0.00 H new ATOM 0 HA LEU A 16 30.205 10.854 -3.275 1.00 0.00 H new ATOM 0 HB2 LEU A 16 27.729 11.108 -1.499 1.00 0.00 H new ATOM 0 HB3 LEU A 16 29.185 12.073 -1.356 1.00 0.00 H new ATOM 0 HG LEU A 16 27.438 11.945 -3.858 1.00 0.00 H new ATOM 0 HD11 LEU A 16 26.748 14.243 -3.198 1.00 0.00 H new ATOM 0 HD12 LEU A 16 26.298 13.057 -1.949 1.00 0.00 H new ATOM 0 HD13 LEU A 16 27.718 14.104 -1.712 1.00 0.00 H new ATOM 0 HD21 LEU A 16 28.792 13.896 -4.574 1.00 0.00 H new ATOM 0 HD22 LEU A 16 29.765 13.766 -3.089 1.00 0.00 H new ATOM 0 HD23 LEU A 16 29.819 12.468 -4.305 1.00 0.00 H new ATOM 255 N LEU A 17 29.072 8.497 -1.273 1.00 0.00 N ATOM 256 CA LEU A 17 29.546 7.477 -0.340 1.00 0.00 C ATOM 257 C LEU A 17 30.715 6.694 -0.933 1.00 0.00 C ATOM 258 O LEU A 17 31.638 6.305 -0.216 1.00 0.00 O ATOM 259 CB LEU A 17 28.416 6.514 0.030 1.00 0.00 C ATOM 260 CG LEU A 17 28.879 5.609 1.173 1.00 0.00 C ATOM 261 CD1 LEU A 17 28.962 6.422 2.466 1.00 0.00 C ATOM 262 CD2 LEU A 17 27.878 4.466 1.355 1.00 0.00 C ATOM 0 H LEU A 17 28.101 8.399 -1.568 1.00 0.00 H new ATOM 0 HA LEU A 17 29.887 7.987 0.561 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.529 7.073 0.329 1.00 0.00 H new ATOM 0 HB3 LEU A 17 28.137 5.913 -0.835 1.00 0.00 H new ATOM 0 HG LEU A 17 29.861 5.200 0.937 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.292 5.777 3.281 1.00 0.00 H new ATOM 0 HD12 LEU A 17 29.674 7.238 2.338 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.980 6.831 2.702 1.00 0.00 H new ATOM 0 HD21 LEU A 17 28.207 3.820 2.169 1.00 0.00 H new ATOM 0 HD22 LEU A 17 26.896 4.876 1.591 1.00 0.00 H new ATOM 0 HD23 LEU A 17 27.817 3.886 0.434 1.00 0.00 H new ATOM 274 N LEU A 18 30.686 6.479 -2.251 1.00 0.00 N ATOM 275 CA LEU A 18 31.792 5.790 -2.909 1.00 0.00 C ATOM 276 C LEU A 18 33.099 6.555 -2.727 1.00 0.00 C ATOM 277 O LEU A 18 34.161 5.951 -2.569 1.00 0.00 O ATOM 278 CB LEU A 18 31.498 5.623 -4.402 1.00 0.00 C ATOM 279 CG LEU A 18 32.543 4.700 -5.032 1.00 0.00 C ATOM 280 CD1 LEU A 18 32.182 3.240 -4.745 1.00 0.00 C ATOM 281 CD2 LEU A 18 32.576 4.926 -6.545 1.00 0.00 C ATOM 0 H LEU A 18 29.927 6.765 -2.869 1.00 0.00 H new ATOM 0 HA LEU A 18 31.897 4.808 -2.449 1.00 0.00 H new ATOM 0 HB2 LEU A 18 30.500 5.208 -4.542 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.511 6.594 -4.896 1.00 0.00 H new ATOM 0 HG LEU A 18 33.522 4.921 -4.607 1.00 0.00 H new ATOM 0 HD11 LEU A 18 32.928 2.585 -5.195 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.158 3.076 -3.668 1.00 0.00 H new ATOM 0 HD13 LEU A 18 31.202 3.018 -5.168 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.320 4.269 -6.995 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.595 4.706 -6.967 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.836 5.964 -6.752 1.00 0.00 H new ATOM 293 N LEU A 19 33.020 7.888 -2.719 1.00 0.00 N ATOM 294 CA LEU A 19 34.203 8.691 -2.411 1.00 0.00 C ATOM 295 C LEU A 19 34.730 8.375 -1.011 1.00 0.00 C ATOM 296 O LEU A 19 35.942 8.339 -0.781 1.00 0.00 O ATOM 297 CB LEU A 19 33.871 10.183 -2.506 1.00 0.00 C ATOM 298 CG LEU A 19 33.333 10.508 -3.901 1.00 0.00 C ATOM 299 CD1 LEU A 19 32.893 11.973 -3.948 1.00 0.00 C ATOM 300 CD2 LEU A 19 34.434 10.282 -4.940 1.00 0.00 C ATOM 0 H LEU A 19 32.173 8.421 -2.917 1.00 0.00 H new ATOM 0 HA LEU A 19 34.975 8.443 -3.140 1.00 0.00 H new ATOM 0 HB2 LEU A 19 33.132 10.449 -1.750 1.00 0.00 H new ATOM 0 HB3 LEU A 19 34.762 10.777 -2.303 1.00 0.00 H new ATOM 0 HG LEU A 19 32.484 9.861 -4.120 1.00 0.00 H new ATOM 0 HD11 LEU A 19 32.509 12.206 -4.941 1.00 0.00 H new ATOM 0 HD12 LEU A 19 32.111 12.142 -3.208 1.00 0.00 H new ATOM 0 HD13 LEU A 19 33.745 12.616 -3.728 1.00 0.00 H new ATOM 0 HD21 LEU A 19 34.050 10.514 -5.933 1.00 0.00 H new ATOM 0 HD22 LEU A 19 35.282 10.930 -4.718 1.00 0.00 H new ATOM 0 HD23 LEU A 19 34.755 9.241 -4.909 1.00 0.00 H new ATOM 312 N ALA A 20 33.815 8.081 -0.086 1.00 0.00 N ATOM 313 CA ALA A 20 34.221 7.652 1.249 1.00 0.00 C ATOM 314 C ALA A 20 35.011 6.348 1.181 1.00 0.00 C ATOM 315 O ALA A 20 36.009 6.171 1.884 1.00 0.00 O ATOM 316 CB ALA A 20 32.987 7.459 2.132 1.00 0.00 C ATOM 0 H ALA A 20 32.807 8.131 -0.234 1.00 0.00 H new ATOM 0 HA ALA A 20 34.859 8.424 1.678 1.00 0.00 H new ATOM 0 HB1 ALA A 20 33.298 7.139 3.127 1.00 0.00 H new ATOM 0 HB2 ALA A 20 32.443 8.400 2.207 1.00 0.00 H new ATOM 0 HB3 ALA A 20 32.340 6.700 1.692 1.00 0.00 H new ATOM 322 N CYS A 21 34.580 5.446 0.303 1.00 0.00 N ATOM 323 CA CYS A 21 35.298 4.191 0.121 1.00 0.00 C ATOM 324 C CYS A 21 36.727 4.451 -0.347 1.00 0.00 C ATOM 325 O CYS A 21 37.660 3.768 0.078 1.00 0.00 O ATOM 326 CB CYS A 21 34.575 3.314 -0.904 1.00 0.00 C ATOM 327 SG CYS A 21 32.861 3.064 -0.382 1.00 0.00 S ATOM 0 H CYS A 21 33.753 5.558 -0.283 1.00 0.00 H new ATOM 0 HA CYS A 21 35.330 3.674 1.080 1.00 0.00 H new ATOM 0 HB2 CYS A 21 34.602 3.786 -1.886 1.00 0.00 H new ATOM 0 HB3 CYS A 21 35.081 2.353 -0.998 1.00 0.00 H new ATOM 0 HG CYS A 21 32.268 4.216 -0.274 1.00 0.00 H new ATOM 333 N ILE A 22 36.903 5.454 -1.207 1.00 0.00 N ATOM 334 CA ILE A 22 38.247 5.798 -1.663 1.00 0.00 C ATOM 335 C ILE A 22 39.132 6.182 -0.475 1.00 0.00 C ATOM 336 O ILE A 22 40.321 5.851 -0.448 1.00 0.00 O ATOM 337 CB ILE A 22 38.177 6.960 -2.664 1.00 0.00 C ATOM 338 CG1 ILE A 22 37.280 6.569 -3.841 1.00 0.00 C ATOM 339 CG2 ILE A 22 39.578 7.282 -3.198 1.00 0.00 C ATOM 340 CD1 ILE A 22 37.058 7.785 -4.744 1.00 0.00 C ATOM 0 H ILE A 22 36.153 6.028 -1.593 1.00 0.00 H new ATOM 0 HA ILE A 22 38.683 4.929 -2.155 1.00 0.00 H new ATOM 0 HB ILE A 22 37.770 7.835 -2.157 1.00 0.00 H new ATOM 0 HG12 ILE A 22 37.740 5.761 -4.409 1.00 0.00 H new ATOM 0 HG13 ILE A 22 36.324 6.196 -3.474 1.00 0.00 H new ATOM 0 HG21 ILE A 22 39.516 8.108 -3.907 1.00 0.00 H new ATOM 0 HG22 ILE A 22 40.228 7.563 -2.369 1.00 0.00 H new ATOM 0 HG23 ILE A 22 39.987 6.404 -3.698 1.00 0.00 H new ATOM 0 HD11 ILE A 22 36.419 7.505 -5.581 1.00 0.00 H new ATOM 0 HD12 ILE A 22 36.579 8.580 -4.172 1.00 0.00 H new ATOM 0 HD13 ILE A 22 38.018 8.138 -5.122 1.00 0.00 H new ATOM 352 N PHE A 23 38.549 6.846 0.527 1.00 0.00 N ATOM 353 CA PHE A 23 39.307 7.153 1.737 1.00 0.00 C ATOM 354 C PHE A 23 39.790 5.874 2.417 1.00 0.00 C ATOM 355 O PHE A 23 40.913 5.811 2.926 1.00 0.00 O ATOM 356 CB PHE A 23 38.446 7.956 2.713 1.00 0.00 C ATOM 357 CG PHE A 23 39.209 8.444 3.923 1.00 0.00 C ATOM 358 CD1 PHE A 23 39.916 9.651 3.864 1.00 0.00 C ATOM 359 CD2 PHE A 23 39.209 7.688 5.101 1.00 0.00 C ATOM 360 CE1 PHE A 23 40.624 10.102 4.986 1.00 0.00 C ATOM 361 CE2 PHE A 23 39.917 8.138 6.221 1.00 0.00 C ATOM 362 CZ PHE A 23 40.624 9.345 6.165 1.00 0.00 C ATOM 0 H PHE A 23 37.583 7.172 0.525 1.00 0.00 H new ATOM 0 HA PHE A 23 40.175 7.746 1.448 1.00 0.00 H new ATOM 0 HB2 PHE A 23 38.021 8.813 2.191 1.00 0.00 H new ATOM 0 HB3 PHE A 23 37.611 7.338 3.044 1.00 0.00 H new ATOM 0 HD1 PHE A 23 39.916 10.234 2.955 1.00 0.00 H new ATOM 0 HD2 PHE A 23 38.663 6.757 5.146 1.00 0.00 H new ATOM 0 HE1 PHE A 23 41.170 11.033 4.942 1.00 0.00 H new ATOM 0 HE2 PHE A 23 39.918 7.554 7.129 1.00 0.00 H new ATOM 0 HZ PHE A 23 41.169 9.692 7.030 1.00 0.00 H new ATOM 372 N LEU A 24 38.955 4.832 2.386 1.00 0.00 N ATOM 373 CA LEU A 24 39.377 3.540 2.923 1.00 0.00 C ATOM 374 C LEU A 24 40.594 3.006 2.174 1.00 0.00 C ATOM 375 O LEU A 24 41.472 2.376 2.768 1.00 0.00 O ATOM 376 CB LEU A 24 38.238 2.517 2.845 1.00 0.00 C ATOM 377 CG LEU A 24 36.991 3.062 3.548 1.00 0.00 C ATOM 378 CD1 LEU A 24 35.839 2.069 3.378 1.00 0.00 C ATOM 379 CD2 LEU A 24 37.277 3.248 5.040 1.00 0.00 C ATOM 0 H LEU A 24 38.009 4.856 2.006 1.00 0.00 H new ATOM 0 HA LEU A 24 39.646 3.693 3.968 1.00 0.00 H new ATOM 0 HB2 LEU A 24 38.009 2.295 1.803 1.00 0.00 H new ATOM 0 HB3 LEU A 24 38.547 1.581 3.310 1.00 0.00 H new ATOM 0 HG LEU A 24 36.721 4.022 3.108 1.00 0.00 H new ATOM 0 HD11 LEU A 24 34.950 2.454 3.877 1.00 0.00 H new ATOM 0 HD12 LEU A 24 35.629 1.933 2.317 1.00 0.00 H new ATOM 0 HD13 LEU A 24 36.116 1.111 3.818 1.00 0.00 H new ATOM 0 HD21 LEU A 24 36.387 3.636 5.535 1.00 0.00 H new ATOM 0 HD22 LEU A 24 37.549 2.289 5.481 1.00 0.00 H new ATOM 0 HD23 LEU A 24 38.099 3.952 5.168 1.00 0.00 H new ATOM 391 N ILE A 25 40.663 3.278 0.869 1.00 0.00 N ATOM 392 CA ILE A 25 41.834 2.870 0.097 1.00 0.00 C ATOM 393 C ILE A 25 43.098 3.527 0.647 1.00 0.00 C ATOM 394 O ILE A 25 44.165 2.911 0.671 1.00 0.00 O ATOM 395 CB ILE A 25 41.667 3.243 -1.383 1.00 0.00 C ATOM 396 CG1 ILE A 25 40.336 2.711 -1.939 1.00 0.00 C ATOM 397 CG2 ILE A 25 42.825 2.652 -2.190 1.00 0.00 C ATOM 398 CD1 ILE A 25 40.240 1.187 -1.789 1.00 0.00 C ATOM 0 H ILE A 25 39.942 3.766 0.338 1.00 0.00 H new ATOM 0 HA ILE A 25 41.928 1.787 0.183 1.00 0.00 H new ATOM 0 HB ILE A 25 41.667 4.330 -1.466 1.00 0.00 H new ATOM 0 HG12 ILE A 25 39.505 3.183 -1.415 1.00 0.00 H new ATOM 0 HG13 ILE A 25 40.244 2.982 -2.991 1.00 0.00 H new ATOM 0 HG21 ILE A 25 42.708 2.916 -3.241 1.00 0.00 H new ATOM 0 HG22 ILE A 25 43.769 3.052 -1.818 1.00 0.00 H new ATOM 0 HG23 ILE A 25 42.824 1.567 -2.086 1.00 0.00 H new ATOM 0 HD11 ILE A 25 39.288 0.841 -2.191 1.00 0.00 H new ATOM 0 HD12 ILE A 25 41.057 0.715 -2.335 1.00 0.00 H new ATOM 0 HD13 ILE A 25 40.307 0.920 -0.734 1.00 0.00 H new ATOM 410 N LYS A 26 42.974 4.771 1.117 1.00 0.00 N ATOM 411 CA LYS A 26 44.115 5.428 1.748 1.00 0.00 C ATOM 412 C LYS A 26 44.591 4.642 2.967 1.00 0.00 C ATOM 413 O LYS A 26 45.794 4.544 3.224 1.00 0.00 O ATOM 414 CB LYS A 26 43.731 6.848 2.175 1.00 0.00 C ATOM 415 CG LYS A 26 44.971 7.583 2.687 1.00 0.00 C ATOM 416 CD LYS A 26 44.571 8.970 3.193 1.00 0.00 C ATOM 417 CE LYS A 26 45.825 9.765 3.560 1.00 0.00 C ATOM 418 NZ LYS A 26 46.244 9.420 4.948 1.00 0.00 N ATOM 0 H LYS A 26 42.120 5.328 1.074 1.00 0.00 H new ATOM 0 HA LYS A 26 44.926 5.471 1.021 1.00 0.00 H new ATOM 0 HB2 LYS A 26 43.298 7.387 1.332 1.00 0.00 H new ATOM 0 HB3 LYS A 26 42.970 6.811 2.955 1.00 0.00 H new ATOM 0 HG2 LYS A 26 45.439 7.013 3.489 1.00 0.00 H new ATOM 0 HG3 LYS A 26 45.708 7.674 1.889 1.00 0.00 H new ATOM 0 HD2 LYS A 26 44.005 9.498 2.426 1.00 0.00 H new ATOM 0 HD3 LYS A 26 43.920 8.877 4.062 1.00 0.00 H new ATOM 0 HE2 LYS A 26 46.629 9.540 2.859 1.00 0.00 H new ATOM 0 HE3 LYS A 26 45.626 10.834 3.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 47.097 9.961 5.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 45.478 9.656 5.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 46.450 8.402 5.006 1.00 0.00 H new ATOM 432 N ILE A 27 43.647 4.038 3.696 1.00 0.00 N ATOM 433 CA ILE A 27 44.025 3.168 4.808 1.00 0.00 C ATOM 434 C ILE A 27 44.854 1.983 4.315 1.00 0.00 C ATOM 435 O ILE A 27 45.796 1.552 4.981 1.00 0.00 O ATOM 436 CB ILE A 27 42.782 2.652 5.546 1.00 0.00 C ATOM 437 CG1 ILE A 27 41.867 3.817 5.959 1.00 0.00 C ATOM 438 CG2 ILE A 27 43.212 1.883 6.798 1.00 0.00 C ATOM 439 CD1 ILE A 27 42.605 4.847 6.827 1.00 0.00 C ATOM 0 H ILE A 27 42.643 4.132 3.541 1.00 0.00 H new ATOM 0 HA ILE A 27 44.627 3.759 5.498 1.00 0.00 H new ATOM 0 HB ILE A 27 42.231 1.995 4.873 1.00 0.00 H new ATOM 0 HG12 ILE A 27 41.478 4.307 5.066 1.00 0.00 H new ATOM 0 HG13 ILE A 27 41.010 3.428 6.508 1.00 0.00 H new ATOM 0 HG21 ILE A 27 42.329 1.517 7.321 1.00 0.00 H new ATOM 0 HG22 ILE A 27 43.839 1.039 6.509 1.00 0.00 H new ATOM 0 HG23 ILE A 27 43.775 2.545 7.456 1.00 0.00 H new ATOM 0 HD11 ILE A 27 41.922 5.652 7.096 1.00 0.00 H new ATOM 0 HD12 ILE A 27 42.971 4.364 7.733 1.00 0.00 H new ATOM 0 HD13 ILE A 27 43.447 5.257 6.269 1.00 0.00 H new ATOM 451 N LEU A 28 44.521 1.476 3.126 1.00 0.00 N ATOM 452 CA LEU A 28 45.309 0.395 2.536 1.00 0.00 C ATOM 453 C LEU A 28 46.758 0.821 2.307 1.00 0.00 C ATOM 454 O LEU A 28 47.675 0.006 2.412 1.00 0.00 O ATOM 455 CB LEU A 28 44.692 -0.051 1.207 1.00 0.00 C ATOM 456 CG LEU A 28 45.382 -1.331 0.729 1.00 0.00 C ATOM 457 CD1 LEU A 28 44.944 -2.503 1.609 1.00 0.00 C ATOM 458 CD2 LEU A 28 44.987 -1.609 -0.722 1.00 0.00 C ATOM 0 H LEU A 28 43.729 1.789 2.564 1.00 0.00 H new ATOM 0 HA LEU A 28 45.301 -0.438 3.239 1.00 0.00 H new ATOM 0 HB2 LEU A 28 43.623 -0.225 1.330 1.00 0.00 H new ATOM 0 HB3 LEU A 28 44.803 0.735 0.460 1.00 0.00 H new ATOM 0 HG LEU A 28 46.463 -1.210 0.796 1.00 0.00 H new ATOM 0 HD11 LEU A 28 45.434 -3.416 1.270 1.00 0.00 H new ATOM 0 HD12 LEU A 28 45.222 -2.305 2.644 1.00 0.00 H new ATOM 0 HD13 LEU A 28 43.863 -2.625 1.541 1.00 0.00 H new ATOM 0 HD21 LEU A 28 45.477 -2.520 -1.064 1.00 0.00 H new ATOM 0 HD22 LEU A 28 43.906 -1.732 -0.788 1.00 0.00 H new ATOM 0 HD23 LEU A 28 45.296 -0.773 -1.350 1.00 0.00 H new ATOM 470 N ALA A 29 46.960 2.101 1.993 1.00 0.00 N ATOM 471 CA ALA A 29 48.312 2.626 1.837 1.00 0.00 C ATOM 472 C ALA A 29 49.090 2.528 3.144 1.00 0.00 C ATOM 473 O ALA A 29 50.273 2.178 3.155 1.00 0.00 O ATOM 474 CB ALA A 29 48.256 4.085 1.383 1.00 0.00 C ATOM 0 H ALA A 29 46.216 2.782 1.844 1.00 0.00 H new ATOM 0 HA ALA A 29 48.824 2.028 1.083 1.00 0.00 H new ATOM 0 HB1 ALA A 29 49.269 4.470 1.269 1.00 0.00 H new ATOM 0 HB2 ALA A 29 47.734 4.149 0.428 1.00 0.00 H new ATOM 0 HB3 ALA A 29 47.725 4.678 2.128 1.00 0.00 H new ATOM 480 N ALA A 30 48.408 2.810 4.254 1.00 0.00 N ATOM 481 CA ALA A 30 49.044 2.674 5.562 1.00 0.00 C ATOM 482 C ALA A 30 49.488 1.232 5.794 1.00 0.00 C ATOM 483 O ALA A 30 50.573 0.979 6.324 1.00 0.00 O ATOM 484 CB ALA A 30 48.069 3.095 6.663 1.00 0.00 C ATOM 0 H ALA A 30 47.439 3.126 4.275 1.00 0.00 H new ATOM 0 HA ALA A 30 49.921 3.321 5.589 1.00 0.00 H new ATOM 0 HB1 ALA A 30 48.551 2.991 7.635 1.00 0.00 H new ATOM 0 HB2 ALA A 30 47.777 4.134 6.512 1.00 0.00 H new ATOM 0 HB3 ALA A 30 47.183 2.460 6.627 1.00 0.00 H new ATOM 490 N SER A 31 48.665 0.285 5.351 1.00 0.00 N ATOM 491 CA SER A 31 49.041 -1.122 5.428 1.00 0.00 C ATOM 492 C SER A 31 50.318 -1.391 4.634 1.00 0.00 C ATOM 493 O SER A 31 51.150 -2.205 5.041 1.00 0.00 O ATOM 494 CB SER A 31 47.908 -1.995 4.886 1.00 0.00 C ATOM 495 OG SER A 31 46.703 -1.671 5.567 1.00 0.00 O ATOM 0 H SER A 31 47.748 0.463 4.941 1.00 0.00 H new ATOM 0 HA SER A 31 49.224 -1.368 6.474 1.00 0.00 H new ATOM 0 HB2 SER A 31 47.789 -1.834 3.815 1.00 0.00 H new ATOM 0 HB3 SER A 31 48.147 -3.049 5.025 1.00 0.00 H new ATOM 0 HG SER A 31 45.973 -2.226 5.222 1.00 0.00 H new ATOM 501 N ALA A 32 50.493 -0.683 3.516 1.00 0.00 N ATOM 502 CA ALA A 32 51.689 -0.872 2.705 1.00 0.00 C ATOM 503 C ALA A 32 52.936 -0.515 3.506 1.00 0.00 C ATOM 504 O ALA A 32 53.942 -1.226 3.460 1.00 0.00 O ATOM 505 CB ALA A 32 51.617 0.003 1.452 1.00 0.00 C ATOM 0 H ALA A 32 49.835 0.011 3.160 1.00 0.00 H new ATOM 0 HA ALA A 32 51.745 -1.920 2.411 1.00 0.00 H new ATOM 0 HB1 ALA A 32 52.515 -0.145 0.853 1.00 0.00 H new ATOM 0 HB2 ALA A 32 50.740 -0.272 0.866 1.00 0.00 H new ATOM 0 HB3 ALA A 32 51.544 1.051 1.744 1.00 0.00 H new ATOM 511 N LEU A 33 52.857 0.578 4.268 1.00 0.00 N ATOM 512 CA LEU A 33 53.983 0.963 5.111 1.00 0.00 C ATOM 513 C LEU A 33 54.313 -0.141 6.114 1.00 0.00 C ATOM 514 O LEU A 33 55.485 -0.392 6.407 1.00 0.00 O ATOM 515 CB LEU A 33 53.649 2.254 5.863 1.00 0.00 C ATOM 516 CG LEU A 33 54.877 2.740 6.638 1.00 0.00 C ATOM 517 CD1 LEU A 33 55.914 3.293 5.661 1.00 0.00 C ATOM 518 CD2 LEU A 33 54.456 3.844 7.611 1.00 0.00 C ATOM 0 H LEU A 33 52.047 1.196 4.317 1.00 0.00 H new ATOM 0 HA LEU A 33 54.851 1.124 4.472 1.00 0.00 H new ATOM 0 HB2 LEU A 33 53.325 3.021 5.160 1.00 0.00 H new ATOM 0 HB3 LEU A 33 52.820 2.081 6.550 1.00 0.00 H new ATOM 0 HG LEU A 33 55.310 1.907 7.192 1.00 0.00 H new ATOM 0 HD11 LEU A 33 56.787 3.638 6.214 1.00 0.00 H new ATOM 0 HD12 LEU A 33 56.212 2.509 4.965 1.00 0.00 H new ATOM 0 HD13 LEU A 33 55.483 4.126 5.106 1.00 0.00 H new ATOM 0 HD21 LEU A 33 55.328 4.193 8.165 1.00 0.00 H new ATOM 0 HD22 LEU A 33 54.024 4.675 7.053 1.00 0.00 H new ATOM 0 HD23 LEU A 33 53.716 3.451 8.309 1.00 0.00 H new ATOM 530 N TRP A 34 53.283 -0.824 6.615 1.00 0.00 N ATOM 531 CA TRP A 34 53.519 -1.973 7.488 1.00 0.00 C ATOM 532 C TRP A 34 54.332 -3.054 6.775 1.00 0.00 C ATOM 533 O TRP A 34 55.149 -3.739 7.393 1.00 0.00 O ATOM 534 CB TRP A 34 52.185 -2.557 7.959 1.00 0.00 C ATOM 535 CG TRP A 34 52.331 -3.554 9.062 1.00 0.00 C ATOM 536 CD1 TRP A 34 52.126 -4.885 8.937 1.00 0.00 C ATOM 537 CD2 TRP A 34 52.708 -3.327 10.452 1.00 0.00 C ATOM 538 NE1 TRP A 34 52.352 -5.490 10.159 1.00 0.00 N ATOM 539 CE2 TRP A 34 52.713 -4.573 11.126 1.00 0.00 C ATOM 540 CE3 TRP A 34 53.042 -2.175 11.186 1.00 0.00 C ATOM 541 CZ2 TRP A 34 53.040 -4.671 12.481 1.00 0.00 C ATOM 542 CZ3 TRP A 34 53.370 -2.270 12.547 1.00 0.00 C ATOM 543 CH2 TRP A 34 53.369 -3.513 13.194 1.00 0.00 C ATOM 0 H TRP A 34 52.302 -0.609 6.437 1.00 0.00 H new ATOM 0 HA TRP A 34 54.091 -1.628 8.350 1.00 0.00 H new ATOM 0 HB2 TRP A 34 51.540 -1.745 8.296 1.00 0.00 H new ATOM 0 HB3 TRP A 34 51.686 -3.031 7.114 1.00 0.00 H new ATOM 0 HD1 TRP A 34 51.833 -5.393 8.030 1.00 0.00 H new ATOM 0 HE1 TRP A 34 52.263 -6.492 10.326 1.00 0.00 H new ATOM 0 HE3 TRP A 34 53.046 -1.211 10.699 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 53.039 -5.632 12.974 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 53.625 -1.378 13.100 1.00 0.00 H new ATOM 0 HH2 TRP A 34 53.622 -3.577 14.242 1.00 0.00 H new ATOM 554 N ALA A 35 54.140 -3.178 5.462 1.00 0.00 N ATOM 555 CA ALA A 35 54.956 -4.093 4.670 1.00 0.00 C ATOM 556 C ALA A 35 56.426 -3.681 4.694 1.00 0.00 C ATOM 557 O ALA A 35 57.320 -4.526 4.768 1.00 0.00 O ATOM 558 CB ALA A 35 54.457 -4.116 3.224 1.00 0.00 C ATOM 0 H ALA A 35 53.437 -2.664 4.932 1.00 0.00 H new ATOM 0 HA ALA A 35 54.869 -5.088 5.107 1.00 0.00 H new ATOM 0 HB1 ALA A 35 55.070 -4.801 2.638 1.00 0.00 H new ATOM 0 HB2 ALA A 35 53.419 -4.449 3.202 1.00 0.00 H new ATOM 0 HB3 ALA A 35 54.525 -3.114 2.800 1.00 0.00 H new ATOM 564 N ALA A 36 56.668 -2.373 4.664 1.00 0.00 N ATOM 565 CA ALA A 36 58.038 -1.877 4.706 1.00 0.00 C ATOM 566 C ALA A 36 58.731 -2.321 5.990 1.00 0.00 C ATOM 567 O ALA A 36 59.912 -2.662 5.979 1.00 0.00 O ATOM 568 CB ALA A 36 58.043 -0.350 4.623 1.00 0.00 C ATOM 0 H ALA A 36 55.949 -1.651 4.612 1.00 0.00 H new ATOM 0 HA ALA A 36 58.579 -2.289 3.854 1.00 0.00 H new ATOM 0 HB1 ALA A 36 59.070 0.013 4.655 1.00 0.00 H new ATOM 0 HB2 ALA A 36 57.576 -0.035 3.690 1.00 0.00 H new ATOM 0 HB3 ALA A 36 57.486 0.062 5.465 1.00 0.00 H new ATOM 574 N ALA A 37 57.990 -2.317 7.097 1.00 0.00 N ATOM 575 CA ALA A 37 58.533 -2.803 8.362 1.00 0.00 C ATOM 576 C ALA A 37 58.869 -4.292 8.302 1.00 0.00 C ATOM 577 O ALA A 37 59.877 -4.729 8.872 1.00 0.00 O ATOM 578 CB ALA A 37 57.529 -2.550 9.487 1.00 0.00 C ATOM 0 H ALA A 37 57.026 -1.987 7.144 1.00 0.00 H new ATOM 0 HA ALA A 37 59.457 -2.259 8.556 1.00 0.00 H new ATOM 0 HB1 ALA A 37 57.939 -2.914 10.429 1.00 0.00 H new ATOM 0 HB2 ALA A 37 57.333 -1.481 9.566 1.00 0.00 H new ATOM 0 HB3 ALA A 37 56.599 -3.074 9.269 1.00 0.00 H new ATOM 584 N TRP A 38 58.004 -5.059 7.633 1.00 0.00 N ATOM 585 CA TRP A 38 58.233 -6.494 7.458 1.00 0.00 C ATOM 586 C TRP A 38 59.553 -6.792 6.748 1.00 0.00 C ATOM 587 O TRP A 38 60.146 -7.850 6.965 1.00 0.00 O ATOM 588 CB TRP A 38 57.071 -7.123 6.680 1.00 0.00 C ATOM 589 CG TRP A 38 55.897 -7.474 7.538 1.00 0.00 C ATOM 590 CD1 TRP A 38 54.697 -6.853 7.508 1.00 0.00 C ATOM 591 CD2 TRP A 38 55.792 -8.521 8.547 1.00 0.00 C ATOM 592 NE1 TRP A 38 53.860 -7.453 8.432 1.00 0.00 N ATOM 593 CE2 TRP A 38 54.488 -8.484 9.099 1.00 0.00 C ATOM 594 CE3 TRP A 38 56.690 -9.488 9.033 1.00 0.00 C ATOM 595 CZ2 TRP A 38 54.092 -9.377 10.098 1.00 0.00 C ATOM 596 CZ3 TRP A 38 56.294 -10.385 10.035 1.00 0.00 C ATOM 597 CH2 TRP A 38 54.999 -10.331 10.567 1.00 0.00 C ATOM 0 H TRP A 38 57.145 -4.713 7.207 1.00 0.00 H new ATOM 0 HA TRP A 38 58.292 -6.932 8.454 1.00 0.00 H new ATOM 0 HB2 TRP A 38 56.748 -6.431 5.902 1.00 0.00 H new ATOM 0 HB3 TRP A 38 57.426 -8.023 6.178 1.00 0.00 H new ATOM 0 HD1 TRP A 38 54.434 -6.024 6.868 1.00 0.00 H new ATOM 0 HE1 TRP A 38 52.895 -7.167 8.600 1.00 0.00 H new ATOM 0 HE3 TRP A 38 57.691 -9.540 8.632 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 53.093 -9.330 10.505 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 56.993 -11.123 10.400 1.00 0.00 H new ATOM 0 HH2 TRP A 38 54.702 -11.026 11.339 1.00 0.00 H new ATOM 608 N HIS A 39 60.012 -5.868 5.905 1.00 0.00 N ATOM 609 CA HIS A 39 61.344 -5.993 5.325 1.00 0.00 C ATOM 610 C HIS A 39 62.366 -5.552 6.361 1.00 0.00 C ATOM 611 O HIS A 39 63.202 -6.338 6.805 1.00 0.00 O ATOM 612 CB HIS A 39 61.461 -5.121 4.074 1.00 0.00 C ATOM 613 CG HIS A 39 62.809 -5.201 3.412 1.00 0.00 C ATOM 614 ND1 HIS A 39 63.831 -4.312 3.705 1.00 0.00 N ATOM 615 CD2 HIS A 39 63.319 -6.059 2.466 1.00 0.00 C ATOM 616 CE1 HIS A 39 64.891 -4.650 2.951 1.00 0.00 C ATOM 617 NE2 HIS A 39 64.635 -5.708 2.178 1.00 0.00 N ATOM 0 H HIS A 39 59.491 -5.041 5.614 1.00 0.00 H new ATOM 0 HA HIS A 39 61.525 -7.029 5.039 1.00 0.00 H new ATOM 0 HB2 HIS A 39 60.695 -5.421 3.359 1.00 0.00 H new ATOM 0 HB3 HIS A 39 61.258 -4.084 4.343 1.00 0.00 H new ATOM 0 HD2 HIS A 39 62.781 -6.880 2.015 1.00 0.00 H new ATOM 0 HE1 HIS A 39 65.836 -4.128 2.968 1.00 0.00 H new ATOM 0 HE2 HIS A 39 65.267 -6.161 1.519 1.00 0.00 H new ATOM 625 N GLY A 40 62.282 -4.284 6.741 1.00 0.00 N ATOM 626 CA GLY A 40 62.973 -3.808 7.928 1.00 0.00 C ATOM 627 C GLY A 40 62.116 -2.782 8.662 1.00 0.00 C ATOM 628 O GLY A 40 61.718 -1.771 8.087 1.00 0.00 O ATOM 0 H GLY A 40 61.745 -3.571 6.247 1.00 0.00 H new ATOM 0 HA2 GLY A 40 63.195 -4.646 8.589 1.00 0.00 H new ATOM 0 HA3 GLY A 40 63.927 -3.362 7.648 1.00 0.00 H new ATOM 632 N GLN A 41 61.834 -3.042 9.933 1.00 0.00 N ATOM 633 CA GLN A 41 61.267 -2.017 10.806 1.00 0.00 C ATOM 634 C GLN A 41 62.147 -0.766 10.821 1.00 0.00 C ATOM 635 O GLN A 41 63.372 -0.860 10.737 1.00 0.00 O ATOM 636 CB GLN A 41 61.091 -2.583 12.221 1.00 0.00 C ATOM 637 CG GLN A 41 62.454 -2.916 12.843 1.00 0.00 C ATOM 638 CD GLN A 41 62.259 -3.740 14.111 1.00 0.00 C ATOM 639 OE1 GLN A 41 61.417 -4.637 14.147 1.00 0.00 O ATOM 640 NE2 GLN A 41 62.993 -3.488 15.160 1.00 0.00 N ATOM 0 H GLN A 41 61.986 -3.946 10.381 1.00 0.00 H new ATOM 0 HA GLN A 41 60.290 -1.726 10.421 1.00 0.00 H new ATOM 0 HB2 GLN A 41 60.567 -1.859 12.845 1.00 0.00 H new ATOM 0 HB3 GLN A 41 60.473 -3.480 12.185 1.00 0.00 H new ATOM 0 HG2 GLN A 41 63.064 -3.470 12.129 1.00 0.00 H new ATOM 0 HG3 GLN A 41 62.992 -1.997 13.075 1.00 0.00 H new ATOM 0 HE21 GLN A 41 63.690 -2.744 15.128 1.00 0.00 H new ATOM 0 HE22 GLN A 41 62.870 -4.035 16.012 1.00 0.00 H new ATOM 649 N LYS A 42 61.516 0.404 10.931 1.00 0.00 N ATOM 650 CA LYS A 42 62.222 1.684 10.831 1.00 0.00 C ATOM 651 C LYS A 42 63.226 1.708 9.659 1.00 0.00 C ATOM 652 O LYS A 42 64.419 1.946 9.862 1.00 0.00 O ATOM 653 CB LYS A 42 62.933 1.971 12.159 1.00 0.00 C ATOM 654 CG LYS A 42 61.900 2.336 13.226 1.00 0.00 C ATOM 655 CD LYS A 42 62.544 2.257 14.612 1.00 0.00 C ATOM 656 CE LYS A 42 61.760 3.132 15.592 1.00 0.00 C ATOM 657 NZ LYS A 42 62.510 3.236 16.875 1.00 0.00 N ATOM 0 H LYS A 42 60.512 0.492 11.090 1.00 0.00 H new ATOM 0 HA LYS A 42 61.487 2.463 10.628 1.00 0.00 H new ATOM 0 HB2 LYS A 42 63.503 1.097 12.474 1.00 0.00 H new ATOM 0 HB3 LYS A 42 63.645 2.787 12.033 1.00 0.00 H new ATOM 0 HG2 LYS A 42 61.518 3.341 13.048 1.00 0.00 H new ATOM 0 HG3 LYS A 42 61.049 1.657 13.170 1.00 0.00 H new ATOM 0 HD2 LYS A 42 62.556 1.224 14.960 1.00 0.00 H new ATOM 0 HD3 LYS A 42 63.581 2.589 14.562 1.00 0.00 H new ATOM 0 HE2 LYS A 42 61.606 4.124 15.167 1.00 0.00 H new ATOM 0 HE3 LYS A 42 60.773 2.704 15.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 61.977 3.831 17.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 62.635 2.287 17.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 63.442 3.663 16.699 1.00 0.00 H new ATOM 671 N PRO A 43 62.775 1.471 8.438 1.00 0.00 N ATOM 672 CA PRO A 43 63.711 1.376 7.274 1.00 0.00 C ATOM 673 C PRO A 43 64.580 2.623 7.131 1.00 0.00 C ATOM 674 O PRO A 43 64.132 3.738 7.401 1.00 0.00 O ATOM 675 CB PRO A 43 62.811 1.198 6.041 1.00 0.00 C ATOM 676 CG PRO A 43 61.445 0.877 6.544 1.00 0.00 C ATOM 677 CD PRO A 43 61.370 1.322 8.003 1.00 0.00 C ATOM 0 HA PRO A 43 64.407 0.547 7.402 1.00 0.00 H new ATOM 0 HB2 PRO A 43 62.797 2.106 5.439 1.00 0.00 H new ATOM 0 HB3 PRO A 43 63.185 0.398 5.402 1.00 0.00 H new ATOM 0 HG2 PRO A 43 60.689 1.389 5.949 1.00 0.00 H new ATOM 0 HG3 PRO A 43 61.248 -0.192 6.460 1.00 0.00 H new ATOM 0 HD2 PRO A 43 60.826 2.262 8.100 1.00 0.00 H new ATOM 0 HD3 PRO A 43 60.846 0.586 8.612 1.00 0.00 H new ATOM 685 N GLY A 44 65.823 2.425 6.706 1.00 0.00 N ATOM 686 CA GLY A 44 66.711 3.547 6.422 1.00 0.00 C ATOM 687 C GLY A 44 66.095 4.456 5.365 1.00 0.00 C ATOM 688 O GLY A 44 65.406 3.986 4.460 1.00 0.00 O ATOM 0 H GLY A 44 66.237 1.505 6.551 1.00 0.00 H new ATOM 0 HA2 GLY A 44 66.896 4.113 7.335 1.00 0.00 H new ATOM 0 HA3 GLY A 44 67.676 3.177 6.075 1.00 0.00 H new ATOM 692 N THR A 45 66.342 5.757 5.481 1.00 0.00 N ATOM 693 CA THR A 45 65.794 6.714 4.524 1.00 0.00 C ATOM 694 C THR A 45 66.222 6.359 3.103 1.00 0.00 C ATOM 695 O THR A 45 67.339 5.889 2.880 1.00 0.00 O ATOM 696 CB THR A 45 66.272 8.127 4.866 1.00 0.00 C ATOM 697 OG1 THR A 45 65.964 8.413 6.223 1.00 0.00 O ATOM 698 CG2 THR A 45 65.571 9.139 3.957 1.00 0.00 C ATOM 0 H THR A 45 66.912 6.170 6.219 1.00 0.00 H new ATOM 0 HA THR A 45 64.706 6.674 4.583 1.00 0.00 H new ATOM 0 HB THR A 45 67.350 8.193 4.716 1.00 0.00 H new ATOM 0 HG1 THR A 45 66.271 9.317 6.445 1.00 0.00 H new ATOM 0 HG21 THR A 45 65.912 10.145 4.201 1.00 0.00 H new ATOM 0 HG22 THR A 45 65.808 8.918 2.916 1.00 0.00 H new ATOM 0 HG23 THR A 45 64.493 9.075 4.105 1.00 0.00 H new ATOM 706 N HIS A 46 65.329 6.586 2.146 1.00 0.00 N ATOM 707 CA HIS A 46 65.623 6.277 0.751 1.00 0.00 C ATOM 708 C HIS A 46 66.719 7.193 0.219 1.00 0.00 C ATOM 709 O HIS A 46 67.660 6.681 -0.367 1.00 0.00 O ATOM 710 CB HIS A 46 64.361 6.439 -0.098 1.00 0.00 C ATOM 711 CG HIS A 46 63.207 5.598 0.374 1.00 0.00 C ATOM 712 ND1 HIS A 46 63.199 4.217 0.249 1.00 0.00 N ATOM 713 CD2 HIS A 46 62.016 5.926 0.974 1.00 0.00 C ATOM 714 CE1 HIS A 46 62.039 3.770 0.761 1.00 0.00 C ATOM 715 NE2 HIS A 46 61.280 4.770 1.217 1.00 0.00 N ATOM 716 OXT HIS A 46 66.603 8.393 0.403 1.00 0.00 O ATOM 0 H HIS A 46 64.402 6.980 2.308 1.00 0.00 H new ATOM 0 HA HIS A 46 65.969 5.245 0.692 1.00 0.00 H new ATOM 0 HB2 HIS A 46 64.062 7.487 -0.093 1.00 0.00 H new ATOM 0 HB3 HIS A 46 64.592 6.178 -1.131 1.00 0.00 H new ATOM 0 HD2 HIS A 46 61.699 6.929 1.220 1.00 0.00 H new ATOM 0 HE1 HIS A 46 61.755 2.729 0.799 1.00 0.00 H new ATOM 0 HE2 HIS A 46 60.359 4.701 1.650 1.00 0.00 H new TER 724 HIS A 46