USER MOD reduce.3.24.130724 H: found=0, std=0, add=408, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 408 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 42 SER OG : rot 120:sc= 0.162 USER MOD Set 1.2: A 45 GLN : amide:sc= -14.7! K(o=-15!,f=-3.3) USER MOD Single : A 1 GLY N :NH3+ -125:sc= 0.0606 (180deg=-0.385) USER MOD Single : A 6 SER OG : rot -28:sc= 0.339 USER MOD Single : A 8 GLN : amide:sc= -0.194 X(o=-0.19,f=0.23) USER MOD Single : A 13 SER OG : rot 180:sc= -0.723 USER MOD Single : A 14 GLN : amide:sc= -3.43! C(o=-3.4!,f=-0.052!) USER MOD Single : A 18 THR OG1 : rot -148:sc= 0.843 USER MOD Single : A 19 LYS NZ :NH3+ -159:sc= -0.316 (180deg=-0.747) USER MOD Single : A 22 GLN : amide:sc= -1.24 K(o=-1.2,f=-0.43) USER MOD Single : A 24 GLN : amide:sc= -0.493 K(o=-0.49,f=-4.9!) USER MOD Single : A 26 ASN : amide:sc= -0.709 X(o=-0.71,f=-0.52) USER MOD Single : A 27 MET CE :methyl -118:sc= -0.424 (180deg=-2.87!) USER MOD Single : A 29 LYS NZ :NH3+ 168:sc= -0.0192 (180deg=-0.191) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -162:sc= -0.0653 (180deg=-0.41) USER MOD Single : A 48 GLN : amide:sc= -1.16! K(o=-1.2!,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.570 12.469 15.177 1.00 0.00 N ATOM 2 CA GLY A 1 -6.601 11.690 15.918 1.00 0.00 C ATOM 3 C GLY A 1 -5.992 10.631 16.818 1.00 0.00 C ATOM 4 O GLY A 1 -4.788 10.642 17.074 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.703 13.484 15.361 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.622 12.181 15.494 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.664 12.287 14.157 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.204 12.371 16.519 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.274 11.213 15.205 1.00 0.00 H new ATOM 10 N ARG A 2 -6.826 9.712 17.294 1.00 0.00 N ATOM 11 CA ARG A 2 -6.368 8.642 18.172 1.00 0.00 C ATOM 12 C ARG A 2 -6.964 7.302 17.751 1.00 0.00 C ATOM 13 O ARG A 2 -7.069 6.376 18.555 1.00 0.00 O ATOM 14 CB ARG A 2 -6.750 8.952 19.622 1.00 0.00 C ATOM 15 CG ARG A 2 -8.250 8.938 19.872 1.00 0.00 C ATOM 16 CD ARG A 2 -8.594 9.540 21.224 1.00 0.00 C ATOM 17 NE ARG A 2 -8.300 10.970 21.274 1.00 0.00 N ATOM 18 CZ ARG A 2 -8.565 11.742 22.324 1.00 0.00 C ATOM 19 NH1 ARG A 2 -9.121 11.224 23.411 1.00 0.00 N ATOM 20 NH2 ARG A 2 -8.272 13.034 22.288 1.00 0.00 N ATOM 0 H ARG A 2 -7.824 9.687 17.086 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.283 8.576 18.094 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.274 8.223 20.278 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.354 9.931 19.892 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -8.757 9.496 19.084 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -8.618 7.913 19.824 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -9.651 9.379 21.435 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -8.032 9.026 22.004 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.867 11.401 20.457 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -9.347 10.230 23.444 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -9.323 11.820 24.214 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -7.843 13.437 21.455 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.475 13.626 23.094 1.00 0.00 H new ATOM 34 N ARG A 3 -7.348 7.209 16.483 1.00 0.00 N ATOM 35 CA ARG A 3 -7.941 5.988 15.949 1.00 0.00 C ATOM 36 C ARG A 3 -7.008 5.331 14.939 1.00 0.00 C ATOM 37 O ARG A 3 -6.341 4.341 15.243 1.00 0.00 O ATOM 38 CB ARG A 3 -9.283 6.303 15.287 1.00 0.00 C ATOM 39 CG ARG A 3 -10.194 7.172 16.140 1.00 0.00 C ATOM 40 CD ARG A 3 -10.594 6.471 17.428 1.00 0.00 C ATOM 41 NE ARG A 3 -11.378 7.340 18.301 1.00 0.00 N ATOM 42 CZ ARG A 3 -11.715 7.025 19.549 1.00 0.00 C ATOM 43 NH1 ARG A 3 -11.337 5.865 20.068 1.00 0.00 N ATOM 44 NH2 ARG A 3 -12.427 7.871 20.279 1.00 0.00 N ATOM 0 H ARG A 3 -7.259 7.965 15.805 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.101 5.295 16.775 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -9.101 6.805 14.337 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -9.795 5.368 15.060 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.687 8.108 16.377 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -11.088 7.429 15.572 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -11.172 5.578 17.191 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -9.699 6.140 17.954 1.00 0.00 H new ATOM 0 HE ARG A 3 -11.685 8.240 17.933 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.787 5.212 19.510 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.597 5.626 21.025 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -12.718 8.766 19.884 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -12.684 7.628 21.236 1.00 0.00 H new ATOM 58 N ARG A 4 -6.971 5.890 13.735 1.00 0.00 N ATOM 59 CA ARG A 4 -6.122 5.372 12.674 1.00 0.00 C ATOM 60 C ARG A 4 -5.084 6.406 12.275 1.00 0.00 C ATOM 61 O ARG A 4 -4.165 6.118 11.509 1.00 0.00 O ATOM 62 CB ARG A 4 -6.962 4.968 11.460 1.00 0.00 C ATOM 63 CG ARG A 4 -7.983 3.882 11.760 1.00 0.00 C ATOM 64 CD ARG A 4 -7.338 2.677 12.427 1.00 0.00 C ATOM 65 NE ARG A 4 -6.194 2.174 11.668 1.00 0.00 N ATOM 66 CZ ARG A 4 -6.196 1.019 11.010 1.00 0.00 C ATOM 67 NH1 ARG A 4 -7.279 0.252 11.011 1.00 0.00 N ATOM 68 NH2 ARG A 4 -5.115 0.628 10.349 1.00 0.00 N ATOM 0 H ARG A 4 -7.523 6.706 13.470 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.608 4.487 13.048 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.481 5.848 11.079 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.298 4.622 10.668 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.762 4.283 12.408 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.467 3.571 10.834 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.014 2.950 13.432 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.078 1.884 12.535 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.347 2.741 11.642 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -8.113 0.548 11.518 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.277 -0.634 10.505 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.280 1.214 10.345 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -5.118 -0.259 9.845 1.00 0.00 H new ATOM 82 N ARG A 5 -5.244 7.619 12.794 1.00 0.00 N ATOM 83 CA ARG A 5 -4.313 8.697 12.515 1.00 0.00 C ATOM 84 C ARG A 5 -3.048 8.550 13.346 1.00 0.00 C ATOM 85 O ARG A 5 -2.496 9.532 13.843 1.00 0.00 O ATOM 86 CB ARG A 5 -4.977 10.039 12.792 1.00 0.00 C ATOM 87 CG ARG A 5 -6.032 10.386 11.766 1.00 0.00 C ATOM 88 CD ARG A 5 -5.401 10.668 10.412 1.00 0.00 C ATOM 89 NE ARG A 5 -4.569 11.867 10.435 1.00 0.00 N ATOM 90 CZ ARG A 5 -4.182 12.519 9.342 1.00 0.00 C ATOM 91 NH1 ARG A 5 -4.561 12.094 8.144 1.00 0.00 N ATOM 92 NH2 ARG A 5 -3.417 13.597 9.447 1.00 0.00 N ATOM 0 H ARG A 5 -6.014 7.877 13.412 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.032 8.649 11.463 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.431 10.018 13.783 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.217 10.821 12.806 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.742 9.564 11.676 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.595 11.258 12.098 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -4.797 9.813 10.109 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -6.185 10.785 9.664 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.267 12.225 11.341 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -5.150 11.266 8.060 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.263 12.595 7.307 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.125 13.927 10.367 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.121 14.096 8.608 1.00 0.00 H new ATOM 106 N SER A 6 -2.597 7.312 13.489 1.00 0.00 N ATOM 107 CA SER A 6 -1.390 7.025 14.246 1.00 0.00 C ATOM 108 C SER A 6 -0.623 5.870 13.612 1.00 0.00 C ATOM 109 O SER A 6 0.498 5.557 14.013 1.00 0.00 O ATOM 110 CB SER A 6 -1.728 6.709 15.704 1.00 0.00 C ATOM 111 OG SER A 6 -0.553 6.584 16.485 1.00 0.00 O ATOM 0 H SER A 6 -3.050 6.490 13.090 1.00 0.00 H new ATOM 0 HA SER A 6 -0.756 7.911 14.227 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.358 7.498 16.114 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.302 5.784 15.755 1.00 0.00 H new ATOM 0 HG SER A 6 0.187 6.285 15.917 1.00 0.00 H new ATOM 117 N VAL A 7 -1.242 5.242 12.618 1.00 0.00 N ATOM 118 CA VAL A 7 -0.615 4.148 11.890 1.00 0.00 C ATOM 119 C VAL A 7 -1.062 4.156 10.432 1.00 0.00 C ATOM 120 O VAL A 7 -0.272 3.922 9.519 1.00 0.00 O ATOM 121 CB VAL A 7 -0.941 2.779 12.495 1.00 0.00 C ATOM 122 CG1 VAL A 7 -2.420 2.494 12.360 1.00 0.00 C ATOM 123 CG2 VAL A 7 -0.134 1.704 11.804 1.00 0.00 C ATOM 0 H VAL A 7 -2.182 5.474 12.298 1.00 0.00 H new ATOM 0 HA VAL A 7 0.461 4.306 11.960 1.00 0.00 H new ATOM 0 HB VAL A 7 -0.681 2.786 13.554 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.644 1.519 12.793 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.988 3.262 12.884 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.696 2.495 11.306 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.372 0.734 12.240 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.376 1.693 10.741 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.929 1.908 11.932 1.00 0.00 H new ATOM 133 N GLN A 8 -2.343 4.432 10.235 1.00 0.00 N ATOM 134 CA GLN A 8 -2.938 4.470 8.910 1.00 0.00 C ATOM 135 C GLN A 8 -3.157 5.912 8.495 1.00 0.00 C ATOM 136 O GLN A 8 -4.239 6.468 8.686 1.00 0.00 O ATOM 137 CB GLN A 8 -4.263 3.718 8.924 1.00 0.00 C ATOM 138 CG GLN A 8 -4.930 3.614 7.562 1.00 0.00 C ATOM 139 CD GLN A 8 -4.053 2.927 6.533 1.00 0.00 C ATOM 140 OE1 GLN A 8 -3.284 3.575 5.824 1.00 0.00 O ATOM 141 NE2 GLN A 8 -4.165 1.606 6.445 1.00 0.00 N ATOM 0 H GLN A 8 -2.998 4.636 10.990 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.269 3.993 8.194 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.095 2.713 9.312 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.944 4.216 9.614 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -5.866 3.064 7.661 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -5.183 4.613 7.209 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -4.815 1.108 7.052 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -3.601 1.090 5.770 1.00 0.00 H new ATOM 150 N TRP A 9 -2.125 6.514 7.929 1.00 0.00 N ATOM 151 CA TRP A 9 -2.201 7.906 7.526 1.00 0.00 C ATOM 152 C TRP A 9 -1.460 8.165 6.218 1.00 0.00 C ATOM 153 O TRP A 9 -1.663 9.180 5.552 1.00 0.00 O ATOM 154 CB TRP A 9 -1.641 8.784 8.650 1.00 0.00 C ATOM 155 CG TRP A 9 -0.762 8.076 9.644 1.00 0.00 C ATOM 156 CD1 TRP A 9 -0.865 8.162 10.985 1.00 0.00 C ATOM 157 CD2 TRP A 9 0.336 7.188 9.400 1.00 0.00 C ATOM 158 NE1 TRP A 9 0.110 7.434 11.594 1.00 0.00 N ATOM 159 CE2 TRP A 9 0.857 6.812 10.646 1.00 0.00 C ATOM 160 CE3 TRP A 9 0.927 6.682 8.264 1.00 0.00 C ATOM 161 CZ2 TRP A 9 1.946 5.954 10.775 1.00 0.00 C ATOM 162 CZ3 TRP A 9 1.986 5.831 8.383 1.00 0.00 C ATOM 163 CH2 TRP A 9 2.497 5.466 9.629 1.00 0.00 C ATOM 0 H TRP A 9 -1.230 6.063 7.739 1.00 0.00 H new ATOM 0 HA TRP A 9 -3.247 8.157 7.348 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -1.072 9.599 8.202 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -2.476 9.236 9.186 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -1.620 8.732 11.506 1.00 0.00 H new ATOM 0 HE1 TRP A 9 0.256 7.366 12.601 1.00 0.00 H new ATOM 0 HE3 TRP A 9 0.555 6.956 7.288 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 2.338 5.686 11.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 2.441 5.429 7.490 1.00 0.00 H new ATOM 0 HH2 TRP A 9 3.337 4.790 9.685 1.00 0.00 H new ATOM 174 N CYS A 10 -0.610 7.229 5.882 1.00 0.00 N ATOM 175 CA CYS A 10 0.222 7.282 4.695 1.00 0.00 C ATOM 176 C CYS A 10 0.496 5.853 4.278 1.00 0.00 C ATOM 177 O CYS A 10 0.615 5.525 3.099 1.00 0.00 O ATOM 178 CB CYS A 10 1.527 8.023 5.009 1.00 0.00 C ATOM 179 SG CYS A 10 2.733 8.053 3.642 1.00 0.00 S ATOM 0 H CYS A 10 -0.470 6.385 6.437 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.274 7.820 3.887 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.288 9.049 5.288 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.994 7.557 5.877 1.00 0.00 H new ATOM 184 N ALA A 11 0.606 5.028 5.316 1.00 0.00 N ATOM 185 CA ALA A 11 0.848 3.603 5.215 1.00 0.00 C ATOM 186 C ALA A 11 -0.207 2.925 4.346 1.00 0.00 C ATOM 187 O ALA A 11 -1.096 2.239 4.849 1.00 0.00 O ATOM 188 CB ALA A 11 0.845 3.020 6.623 1.00 0.00 C ATOM 0 H ALA A 11 0.525 5.350 6.280 1.00 0.00 H new ATOM 0 HA ALA A 11 1.813 3.427 4.739 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.026 1.946 6.573 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.629 3.492 7.214 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.122 3.204 7.091 1.00 0.00 H new ATOM 194 N VAL A 12 -0.095 3.125 3.041 1.00 0.00 N ATOM 195 CA VAL A 12 -1.039 2.546 2.092 1.00 0.00 C ATOM 196 C VAL A 12 -0.314 1.847 0.944 1.00 0.00 C ATOM 197 O VAL A 12 -0.940 1.169 0.131 1.00 0.00 O ATOM 198 CB VAL A 12 -1.985 3.622 1.516 1.00 0.00 C ATOM 199 CG1 VAL A 12 -3.140 2.982 0.761 1.00 0.00 C ATOM 200 CG2 VAL A 12 -2.503 4.527 2.624 1.00 0.00 C ATOM 0 H VAL A 12 0.642 3.685 2.613 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.628 1.811 2.640 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.418 4.231 0.812 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.792 3.761 0.365 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -2.749 2.383 -0.062 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.708 2.343 1.438 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.168 5.279 2.199 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.049 3.931 3.355 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.663 5.020 3.113 1.00 0.00 H new ATOM 210 N SER A 13 1.010 2.015 0.882 1.00 0.00 N ATOM 211 CA SER A 13 1.811 1.396 -0.168 1.00 0.00 C ATOM 212 C SER A 13 1.423 -0.066 -0.348 1.00 0.00 C ATOM 213 O SER A 13 1.788 -0.928 0.448 1.00 0.00 O ATOM 214 CB SER A 13 3.305 1.520 0.144 1.00 0.00 C ATOM 215 OG SER A 13 3.620 0.931 1.392 1.00 0.00 O ATOM 0 H SER A 13 1.545 2.574 1.547 1.00 0.00 H new ATOM 0 HA SER A 13 1.612 1.923 -1.101 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.884 1.039 -0.644 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.591 2.572 0.153 1.00 0.00 H new ATOM 0 HG SER A 13 4.580 1.023 1.564 1.00 0.00 H new ATOM 221 N GLN A 14 0.676 -0.327 -1.408 1.00 0.00 N ATOM 222 CA GLN A 14 0.201 -1.665 -1.718 1.00 0.00 C ATOM 223 C GLN A 14 1.344 -2.657 -1.947 1.00 0.00 C ATOM 224 O GLN A 14 1.241 -3.814 -1.547 1.00 0.00 O ATOM 225 CB GLN A 14 -0.706 -1.616 -2.944 1.00 0.00 C ATOM 226 CG GLN A 14 -1.756 -0.525 -2.853 1.00 0.00 C ATOM 227 CD GLN A 14 -1.327 0.761 -3.532 1.00 0.00 C ATOM 228 OE1 GLN A 14 -1.538 0.945 -4.731 1.00 0.00 O ATOM 229 NE2 GLN A 14 -0.726 1.662 -2.763 1.00 0.00 N ATOM 0 H GLN A 14 0.382 0.383 -2.078 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.359 -2.021 -0.853 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.098 -1.456 -3.834 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.200 -2.580 -3.064 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.682 -0.879 -3.307 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.973 -0.322 -1.804 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.572 1.467 -1.774 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.419 2.549 -3.162 1.00 0.00 H new ATOM 238 N PRO A 15 2.443 -2.240 -2.602 1.00 0.00 N ATOM 239 CA PRO A 15 3.568 -3.125 -2.863 1.00 0.00 C ATOM 240 C PRO A 15 4.640 -3.063 -1.779 1.00 0.00 C ATOM 241 O PRO A 15 5.832 -3.164 -2.070 1.00 0.00 O ATOM 242 CB PRO A 15 4.102 -2.581 -4.184 1.00 0.00 C ATOM 243 CG PRO A 15 3.818 -1.110 -4.140 1.00 0.00 C ATOM 244 CD PRO A 15 2.684 -0.898 -3.158 1.00 0.00 C ATOM 0 HA PRO A 15 3.276 -4.175 -2.888 1.00 0.00 H new ATOM 0 HB2 PRO A 15 5.170 -2.774 -4.288 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.609 -3.053 -5.034 1.00 0.00 H new ATOM 0 HG2 PRO A 15 4.704 -0.557 -3.829 1.00 0.00 H new ATOM 0 HG3 PRO A 15 3.544 -0.742 -5.129 1.00 0.00 H new ATOM 0 HD2 PRO A 15 2.957 -0.186 -2.379 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.796 -0.505 -3.652 1.00 0.00 H new ATOM 252 N GLU A 16 4.214 -2.901 -0.526 1.00 0.00 N ATOM 253 CA GLU A 16 5.150 -2.833 0.593 1.00 0.00 C ATOM 254 C GLU A 16 4.420 -2.818 1.934 1.00 0.00 C ATOM 255 O GLU A 16 4.619 -3.706 2.762 1.00 0.00 O ATOM 256 CB GLU A 16 6.041 -1.595 0.470 1.00 0.00 C ATOM 257 CG GLU A 16 7.080 -1.477 1.573 1.00 0.00 C ATOM 258 CD GLU A 16 7.994 -0.281 1.387 1.00 0.00 C ATOM 259 OE1 GLU A 16 7.631 0.822 1.845 1.00 0.00 O ATOM 260 OE2 GLU A 16 9.074 -0.449 0.781 1.00 0.00 O ATOM 0 H GLU A 16 3.232 -2.815 -0.263 1.00 0.00 H new ATOM 0 HA GLU A 16 5.772 -3.728 0.556 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.549 -1.618 -0.494 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.413 -0.704 0.478 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.575 -1.398 2.536 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.679 -2.387 1.601 1.00 0.00 H new ATOM 267 N ALA A 17 3.579 -1.807 2.146 1.00 0.00 N ATOM 268 CA ALA A 17 2.831 -1.698 3.394 1.00 0.00 C ATOM 269 C ALA A 17 2.005 -2.954 3.622 1.00 0.00 C ATOM 270 O ALA A 17 2.031 -3.540 4.704 1.00 0.00 O ATOM 271 CB ALA A 17 1.935 -0.466 3.379 1.00 0.00 C ATOM 0 H ALA A 17 3.400 -1.059 1.476 1.00 0.00 H new ATOM 0 HA ALA A 17 3.541 -1.592 4.214 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.386 -0.404 4.319 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.547 0.428 3.256 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.230 -0.539 2.551 1.00 0.00 H new ATOM 277 N THR A 18 1.272 -3.353 2.587 1.00 0.00 N ATOM 278 CA THR A 18 0.440 -4.545 2.644 1.00 0.00 C ATOM 279 C THR A 18 1.164 -5.703 3.281 1.00 0.00 C ATOM 280 O THR A 18 0.749 -6.175 4.313 1.00 0.00 O ATOM 281 CB THR A 18 -0.013 -5.020 1.264 1.00 0.00 C ATOM 282 OG1 THR A 18 1.123 -5.265 0.429 1.00 0.00 O ATOM 283 CG2 THR A 18 -0.927 -4.009 0.611 1.00 0.00 C ATOM 0 H THR A 18 1.239 -2.862 1.693 1.00 0.00 H new ATOM 0 HA THR A 18 -0.424 -4.248 3.238 1.00 0.00 H new ATOM 0 HB THR A 18 -0.570 -5.948 1.393 1.00 0.00 H new ATOM 0 HG1 THR A 18 0.893 -5.067 -0.503 1.00 0.00 H new ATOM 0 HG21 THR A 18 -1.233 -4.375 -0.369 1.00 0.00 H new ATOM 0 HG22 THR A 18 -1.809 -3.860 1.234 1.00 0.00 H new ATOM 0 HG23 THR A 18 -0.399 -3.062 0.497 1.00 0.00 H new ATOM 291 N LYS A 19 2.241 -6.164 2.653 1.00 0.00 N ATOM 292 CA LYS A 19 2.992 -7.290 3.183 1.00 0.00 C ATOM 293 C LYS A 19 3.409 -7.012 4.621 1.00 0.00 C ATOM 294 O LYS A 19 3.166 -7.813 5.512 1.00 0.00 O ATOM 295 CB LYS A 19 4.198 -7.598 2.284 1.00 0.00 C ATOM 296 CG LYS A 19 5.510 -7.813 3.023 1.00 0.00 C ATOM 297 CD LYS A 19 6.319 -6.531 3.059 1.00 0.00 C ATOM 298 CE LYS A 19 6.776 -6.140 1.667 1.00 0.00 C ATOM 299 NZ LYS A 19 7.724 -4.990 1.692 1.00 0.00 N ATOM 0 H LYS A 19 2.609 -5.777 1.784 1.00 0.00 H new ATOM 0 HA LYS A 19 2.357 -8.176 3.190 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.977 -8.490 1.698 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.326 -6.777 1.578 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.310 -8.152 4.040 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.085 -8.599 2.533 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.718 -5.729 3.487 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.185 -6.661 3.707 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.256 -6.995 1.190 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.908 -5.881 1.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.737 -4.530 0.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.419 -4.304 2.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.679 -5.332 1.922 1.00 0.00 H new ATOM 313 N CYS A 20 3.984 -5.853 4.869 1.00 0.00 N ATOM 314 CA CYS A 20 4.404 -5.511 6.219 1.00 0.00 C ATOM 315 C CYS A 20 3.173 -5.356 7.125 1.00 0.00 C ATOM 316 O CYS A 20 3.266 -4.880 8.257 1.00 0.00 O ATOM 317 CB CYS A 20 5.217 -4.213 6.186 1.00 0.00 C ATOM 318 SG CYS A 20 5.939 -3.688 7.780 1.00 0.00 S ATOM 0 H CYS A 20 4.171 -5.138 4.166 1.00 0.00 H new ATOM 0 HA CYS A 20 5.029 -6.308 6.621 1.00 0.00 H new ATOM 0 HB2 CYS A 20 6.025 -4.330 5.464 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.574 -3.413 5.818 1.00 0.00 H new ATOM 323 N PHE A 21 2.021 -5.773 6.595 1.00 0.00 N ATOM 324 CA PHE A 21 0.739 -5.696 7.289 1.00 0.00 C ATOM 325 C PHE A 21 0.037 -7.058 7.257 1.00 0.00 C ATOM 326 O PHE A 21 -0.571 -7.486 8.238 1.00 0.00 O ATOM 327 CB PHE A 21 -0.135 -4.644 6.600 1.00 0.00 C ATOM 328 CG PHE A 21 -1.218 -4.092 7.471 1.00 0.00 C ATOM 329 CD1 PHE A 21 -2.262 -4.895 7.892 1.00 0.00 C ATOM 330 CD2 PHE A 21 -1.188 -2.769 7.869 1.00 0.00 C ATOM 331 CE1 PHE A 21 -3.260 -4.387 8.699 1.00 0.00 C ATOM 332 CE2 PHE A 21 -2.183 -2.253 8.676 1.00 0.00 C ATOM 333 CZ PHE A 21 -3.222 -3.064 9.092 1.00 0.00 C ATOM 0 H PHE A 21 1.954 -6.178 5.661 1.00 0.00 H new ATOM 0 HA PHE A 21 0.905 -5.416 8.329 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.499 -3.824 6.261 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.586 -5.086 5.712 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.297 -5.930 7.586 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -0.378 -2.132 7.546 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.070 -5.024 9.023 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.149 -1.218 8.981 1.00 0.00 H new ATOM 0 HZ PHE A 21 -4.002 -2.664 9.723 1.00 0.00 H new ATOM 343 N GLN A 22 0.137 -7.725 6.110 1.00 0.00 N ATOM 344 CA GLN A 22 -0.456 -9.034 5.896 1.00 0.00 C ATOM 345 C GLN A 22 0.594 -10.094 6.188 1.00 0.00 C ATOM 346 O GLN A 22 0.323 -11.087 6.857 1.00 0.00 O ATOM 347 CB GLN A 22 -0.957 -9.144 4.452 1.00 0.00 C ATOM 348 CG GLN A 22 -1.894 -8.017 4.046 1.00 0.00 C ATOM 349 CD GLN A 22 -2.410 -8.168 2.628 1.00 0.00 C ATOM 350 OE1 GLN A 22 -2.679 -7.179 1.945 1.00 0.00 O ATOM 351 NE2 GLN A 22 -2.558 -9.410 2.180 1.00 0.00 N ATOM 0 H GLN A 22 0.638 -7.365 5.298 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.307 -9.180 6.561 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.100 -9.153 3.778 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -1.472 -10.097 4.326 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.739 -7.986 4.734 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.372 -7.065 4.139 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.323 -10.200 2.780 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.907 -9.573 1.236 1.00 0.00 H new ATOM 360 N TRP A 23 1.793 -9.867 5.658 1.00 0.00 N ATOM 361 CA TRP A 23 2.926 -10.750 5.896 1.00 0.00 C ATOM 362 C TRP A 23 3.298 -10.666 7.372 1.00 0.00 C ATOM 363 O TRP A 23 3.864 -11.598 7.940 1.00 0.00 O ATOM 364 CB TRP A 23 4.102 -10.364 4.979 1.00 0.00 C ATOM 365 CG TRP A 23 5.463 -10.544 5.566 1.00 0.00 C ATOM 366 CD1 TRP A 23 6.326 -11.554 5.332 1.00 0.00 C ATOM 367 CD2 TRP A 23 6.121 -9.662 6.445 1.00 0.00 C ATOM 368 NE1 TRP A 23 7.483 -11.371 6.045 1.00 0.00 N ATOM 369 CE2 TRP A 23 7.382 -10.206 6.732 1.00 0.00 C ATOM 370 CE3 TRP A 23 5.757 -8.473 7.019 1.00 0.00 C ATOM 371 CZ2 TRP A 23 8.283 -9.580 7.575 1.00 0.00 C ATOM 372 CZ3 TRP A 23 6.638 -7.850 7.848 1.00 0.00 C ATOM 373 CH2 TRP A 23 7.895 -8.400 8.124 1.00 0.00 C ATOM 0 H TRP A 23 2.004 -9.071 5.056 1.00 0.00 H new ATOM 0 HA TRP A 23 2.667 -11.782 5.659 1.00 0.00 H new ATOM 0 HB2 TRP A 23 4.038 -10.957 4.067 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.986 -9.320 4.689 1.00 0.00 H new ATOM 0 HD1 TRP A 23 6.133 -12.389 4.675 1.00 0.00 H new ATOM 0 HE1 TRP A 23 8.283 -12.003 6.057 1.00 0.00 H new ATOM 0 HE3 TRP A 23 4.789 -8.038 6.818 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 9.251 -10.010 7.787 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 6.361 -6.910 8.303 1.00 0.00 H new ATOM 0 HH2 TRP A 23 8.569 -7.876 8.786 1.00 0.00 H new ATOM 384 N GLN A 24 2.974 -9.522 7.983 1.00 0.00 N ATOM 385 CA GLN A 24 3.212 -9.316 9.405 1.00 0.00 C ATOM 386 C GLN A 24 2.273 -10.227 10.181 1.00 0.00 C ATOM 387 O GLN A 24 2.524 -10.586 11.332 1.00 0.00 O ATOM 388 CB GLN A 24 2.976 -7.848 9.781 1.00 0.00 C ATOM 389 CG GLN A 24 3.366 -7.508 11.211 1.00 0.00 C ATOM 390 CD GLN A 24 2.184 -7.502 12.162 1.00 0.00 C ATOM 391 OE1 GLN A 24 1.211 -8.230 11.969 1.00 0.00 O ATOM 392 NE2 GLN A 24 2.266 -6.674 13.197 1.00 0.00 N ATOM 0 H GLN A 24 2.546 -8.727 7.509 1.00 0.00 H new ATOM 0 HA GLN A 24 4.247 -9.556 9.650 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.542 -7.213 9.100 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.922 -7.611 9.636 1.00 0.00 H new ATOM 0 HG2 GLN A 24 4.104 -8.229 11.562 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.844 -6.529 11.228 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.092 -6.088 13.317 1.00 0.00 H new ATOM 0 HE22 GLN A 24 1.503 -6.624 13.872 1.00 0.00 H new ATOM 401 N ARG A 25 1.176 -10.583 9.519 1.00 0.00 N ATOM 402 CA ARG A 25 0.177 -11.485 10.073 1.00 0.00 C ATOM 403 C ARG A 25 0.528 -12.908 9.678 1.00 0.00 C ATOM 404 O ARG A 25 0.273 -13.856 10.419 1.00 0.00 O ATOM 405 CB ARG A 25 -1.209 -11.104 9.561 1.00 0.00 C ATOM 406 CG ARG A 25 -1.808 -9.916 10.289 1.00 0.00 C ATOM 407 CD ARG A 25 -3.320 -9.930 10.207 1.00 0.00 C ATOM 408 NE ARG A 25 -3.795 -9.850 8.828 1.00 0.00 N ATOM 409 CZ ARG A 25 -5.081 -9.867 8.485 1.00 0.00 C ATOM 410 NH1 ARG A 25 -6.019 -9.963 9.418 1.00 0.00 N ATOM 411 NH2 ARG A 25 -5.429 -9.787 7.208 1.00 0.00 N ATOM 0 H ARG A 25 0.956 -10.252 8.580 1.00 0.00 H new ATOM 0 HA ARG A 25 0.167 -11.409 11.160 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.146 -10.876 8.497 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.876 -11.960 9.665 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.498 -9.932 11.334 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.426 -8.991 9.857 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.699 -10.842 10.669 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.722 -9.093 10.778 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.101 -9.777 8.084 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.756 -10.024 10.402 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.004 -9.976 9.152 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.711 -9.712 6.487 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.415 -9.800 6.946 1.00 0.00 H new ATOM 425 N ASN A 26 1.119 -13.039 8.496 1.00 0.00 N ATOM 426 CA ASN A 26 1.569 -14.327 8.006 1.00 0.00 C ATOM 427 C ASN A 26 2.867 -14.651 8.716 1.00 0.00 C ATOM 428 O ASN A 26 3.410 -15.750 8.611 1.00 0.00 O ATOM 429 CB ASN A 26 1.786 -14.284 6.494 1.00 0.00 C ATOM 430 CG ASN A 26 0.544 -13.848 5.745 1.00 0.00 C ATOM 431 OD1 ASN A 26 -0.578 -14.163 6.140 1.00 0.00 O ATOM 432 ND2 ASN A 26 0.739 -13.110 4.659 1.00 0.00 N ATOM 0 H ASN A 26 1.296 -12.262 7.860 1.00 0.00 H new ATOM 0 HA ASN A 26 0.819 -15.092 8.205 1.00 0.00 H new ATOM 0 HB2 ASN A 26 2.603 -13.600 6.266 1.00 0.00 H new ATOM 0 HB3 ASN A 26 2.090 -15.271 6.145 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -0.059 -12.781 4.116 1.00 0.00 H new ATOM 0 HD22 ASN A 26 1.687 -12.872 4.367 1.00 0.00 H new ATOM 439 N MET A 27 3.356 -13.642 9.431 1.00 0.00 N ATOM 440 CA MET A 27 4.576 -13.747 10.208 1.00 0.00 C ATOM 441 C MET A 27 4.399 -14.805 11.287 1.00 0.00 C ATOM 442 O MET A 27 5.366 -15.338 11.831 1.00 0.00 O ATOM 443 CB MET A 27 4.888 -12.395 10.851 1.00 0.00 C ATOM 444 CG MET A 27 6.310 -11.914 10.631 1.00 0.00 C ATOM 445 SD MET A 27 6.845 -10.742 11.891 1.00 0.00 S ATOM 446 CE MET A 27 6.837 -11.780 13.350 1.00 0.00 C ATOM 0 H MET A 27 2.911 -12.726 9.485 1.00 0.00 H new ATOM 0 HA MET A 27 5.402 -14.033 9.557 1.00 0.00 H new ATOM 0 HB2 MET A 27 4.199 -11.649 10.455 1.00 0.00 H new ATOM 0 HB3 MET A 27 4.701 -12.464 11.923 1.00 0.00 H new ATOM 0 HG2 MET A 27 6.983 -12.771 10.627 1.00 0.00 H new ATOM 0 HG3 MET A 27 6.384 -11.446 9.649 1.00 0.00 H new ATOM 0 HE1 MET A 27 6.117 -11.390 14.070 1.00 0.00 H new ATOM 0 HE2 MET A 27 6.558 -12.796 13.072 1.00 0.00 H new ATOM 0 HE3 MET A 27 7.831 -11.786 13.798 1.00 0.00 H new ATOM 456 N ARG A 28 3.141 -15.095 11.588 1.00 0.00 N ATOM 457 CA ARG A 28 2.793 -16.082 12.595 1.00 0.00 C ATOM 458 C ARG A 28 2.943 -17.489 12.033 1.00 0.00 C ATOM 459 O ARG A 28 3.023 -18.465 12.780 1.00 0.00 O ATOM 460 CB ARG A 28 1.350 -15.858 13.058 1.00 0.00 C ATOM 461 CG ARG A 28 0.300 -16.384 12.086 1.00 0.00 C ATOM 462 CD ARG A 28 -0.274 -17.722 12.537 1.00 0.00 C ATOM 463 NE ARG A 28 0.481 -18.863 12.014 1.00 0.00 N ATOM 464 CZ ARG A 28 0.212 -20.127 12.327 1.00 0.00 C ATOM 465 NH1 ARG A 28 -0.787 -20.413 13.151 1.00 0.00 N ATOM 466 NH2 ARG A 28 0.942 -21.107 11.814 1.00 0.00 N ATOM 0 H ARG A 28 2.337 -14.653 11.142 1.00 0.00 H new ATOM 0 HA ARG A 28 3.467 -15.972 13.444 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.210 -16.341 14.025 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.189 -14.791 13.209 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.506 -15.656 11.994 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.744 -16.495 11.097 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.279 -17.763 13.626 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.311 -17.797 12.211 1.00 0.00 H new ATOM 0 HE ARG A 28 1.255 -18.678 11.375 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.352 -19.662 13.547 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.990 -21.384 13.389 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.711 -20.892 11.179 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.735 -22.076 12.054 1.00 0.00 H new ATOM 480 N LYS A 29 2.988 -17.580 10.708 1.00 0.00 N ATOM 481 CA LYS A 29 3.102 -18.865 10.031 1.00 0.00 C ATOM 482 C LYS A 29 4.549 -19.321 9.961 1.00 0.00 C ATOM 483 O LYS A 29 4.908 -20.370 10.497 1.00 0.00 O ATOM 484 CB LYS A 29 2.527 -18.772 8.618 1.00 0.00 C ATOM 485 CG LYS A 29 1.102 -18.245 8.571 1.00 0.00 C ATOM 486 CD LYS A 29 0.673 -17.923 7.147 1.00 0.00 C ATOM 487 CE LYS A 29 0.628 -19.170 6.273 1.00 0.00 C ATOM 488 NZ LYS A 29 -0.368 -20.161 6.766 1.00 0.00 N ATOM 0 H LYS A 29 2.947 -16.776 10.081 1.00 0.00 H new ATOM 0 HA LYS A 29 2.535 -19.596 10.607 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.165 -18.123 8.018 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.555 -19.760 8.158 1.00 0.00 H new ATOM 0 HG2 LYS A 29 0.425 -18.985 8.997 1.00 0.00 H new ATOM 0 HG3 LYS A 29 1.024 -17.349 9.187 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -0.311 -17.454 7.161 1.00 0.00 H new ATOM 0 HD3 LYS A 29 1.365 -17.200 6.714 1.00 0.00 H new ATOM 0 HE2 LYS A 29 0.382 -18.887 5.250 1.00 0.00 H new ATOM 0 HE3 LYS A 29 1.616 -19.631 6.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -0.515 -20.894 6.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -0.016 -20.602 7.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -1.270 -19.680 6.960 1.00 0.00 H new ATOM 502 N VAL A 30 5.377 -18.527 9.297 1.00 0.00 N ATOM 503 CA VAL A 30 6.782 -18.863 9.142 1.00 0.00 C ATOM 504 C VAL A 30 7.687 -17.673 9.397 1.00 0.00 C ATOM 505 O VAL A 30 8.301 -17.576 10.461 1.00 0.00 O ATOM 506 CB VAL A 30 7.068 -19.415 7.748 1.00 0.00 C ATOM 507 CG1 VAL A 30 7.294 -20.908 7.833 1.00 0.00 C ATOM 508 CG2 VAL A 30 5.933 -19.090 6.789 1.00 0.00 C ATOM 0 H VAL A 30 5.100 -17.649 8.859 1.00 0.00 H new ATOM 0 HA VAL A 30 6.996 -19.628 9.888 1.00 0.00 H new ATOM 0 HB VAL A 30 7.969 -18.942 7.358 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.498 -21.302 6.838 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.144 -21.111 8.485 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.403 -21.388 8.238 1.00 0.00 H new ATOM 0 HG21 VAL A 30 6.162 -19.495 5.803 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.008 -19.533 7.157 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.814 -18.009 6.719 1.00 0.00 H new ATOM 518 N ARG A 31 7.787 -16.776 8.413 1.00 0.00 N ATOM 519 CA ARG A 31 8.618 -15.589 8.562 1.00 0.00 C ATOM 520 C ARG A 31 8.379 -15.011 9.940 1.00 0.00 C ATOM 521 O ARG A 31 7.242 -14.735 10.296 1.00 0.00 O ATOM 522 CB ARG A 31 8.273 -14.549 7.497 1.00 0.00 C ATOM 523 CG ARG A 31 8.615 -14.982 6.083 1.00 0.00 C ATOM 524 CD ARG A 31 10.101 -15.260 5.922 1.00 0.00 C ATOM 525 NE ARG A 31 10.913 -14.080 6.211 1.00 0.00 N ATOM 526 CZ ARG A 31 12.242 -14.079 6.203 1.00 0.00 C ATOM 527 NH1 ARG A 31 12.909 -15.190 5.921 1.00 0.00 N ATOM 528 NH2 ARG A 31 12.908 -12.965 6.479 1.00 0.00 N ATOM 0 H ARG A 31 7.307 -16.851 7.516 1.00 0.00 H new ATOM 0 HA ARG A 31 9.666 -15.861 8.440 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.207 -14.327 7.551 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.803 -13.623 7.722 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.048 -15.878 5.830 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.312 -14.205 5.381 1.00 0.00 H new ATOM 0 HD2 ARG A 31 10.392 -16.072 6.588 1.00 0.00 H new ATOM 0 HD3 ARG A 31 10.299 -15.596 4.904 1.00 0.00 H new ATOM 0 HE ARG A 31 10.433 -13.208 6.431 1.00 0.00 H new ATOM 0 HH11 ARG A 31 12.402 -16.049 5.709 1.00 0.00 H new ATOM 0 HH12 ARG A 31 13.929 -15.185 5.916 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.400 -12.108 6.698 1.00 0.00 H new ATOM 0 HH22 ARG A 31 13.928 -12.966 6.473 1.00 0.00 H new ATOM 542 N GLY A 32 9.428 -14.849 10.733 1.00 0.00 N ATOM 543 CA GLY A 32 9.219 -14.330 12.067 1.00 0.00 C ATOM 544 C GLY A 32 10.052 -13.107 12.436 1.00 0.00 C ATOM 545 O GLY A 32 10.602 -13.063 13.536 1.00 0.00 O ATOM 0 H GLY A 32 10.395 -15.061 10.486 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.165 -14.076 12.178 1.00 0.00 H new ATOM 0 HA3 GLY A 32 9.433 -15.123 12.784 1.00 0.00 H new ATOM 549 N PRO A 33 10.178 -12.091 11.555 1.00 0.00 N ATOM 550 CA PRO A 33 10.923 -10.875 11.852 1.00 0.00 C ATOM 551 C PRO A 33 10.012 -9.775 12.414 1.00 0.00 C ATOM 552 O PRO A 33 9.333 -9.096 11.646 1.00 0.00 O ATOM 553 CB PRO A 33 11.473 -10.460 10.475 1.00 0.00 C ATOM 554 CG PRO A 33 10.791 -11.346 9.468 1.00 0.00 C ATOM 555 CD PRO A 33 9.668 -12.036 10.187 1.00 0.00 C ATOM 0 HA PRO A 33 11.694 -11.031 12.607 1.00 0.00 H new ATOM 0 HB2 PRO A 33 11.265 -9.409 10.273 1.00 0.00 H new ATOM 0 HB3 PRO A 33 12.555 -10.585 10.434 1.00 0.00 H new ATOM 0 HG2 PRO A 33 10.412 -10.759 8.631 1.00 0.00 H new ATOM 0 HG3 PRO A 33 11.491 -12.073 9.056 1.00 0.00 H new ATOM 0 HD2 PRO A 33 8.735 -11.476 10.121 1.00 0.00 H new ATOM 0 HD3 PRO A 33 9.473 -13.029 9.783 1.00 0.00 H new ATOM 563 N PRO A 34 9.981 -9.586 13.758 1.00 0.00 N ATOM 564 CA PRO A 34 9.149 -8.571 14.412 1.00 0.00 C ATOM 565 C PRO A 34 8.991 -7.318 13.558 1.00 0.00 C ATOM 566 O PRO A 34 9.981 -6.757 13.085 1.00 0.00 O ATOM 567 CB PRO A 34 9.919 -8.256 15.702 1.00 0.00 C ATOM 568 CG PRO A 34 10.972 -9.319 15.846 1.00 0.00 C ATOM 569 CD PRO A 34 10.754 -10.333 14.751 1.00 0.00 C ATOM 0 HA PRO A 34 8.132 -8.924 14.587 1.00 0.00 H new ATOM 0 HB2 PRO A 34 10.373 -7.266 15.650 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.249 -8.255 16.562 1.00 0.00 H new ATOM 0 HG2 PRO A 34 11.968 -8.883 15.770 1.00 0.00 H new ATOM 0 HG3 PRO A 34 10.905 -9.793 16.825 1.00 0.00 H new ATOM 0 HD2 PRO A 34 11.698 -10.692 14.340 1.00 0.00 H new ATOM 0 HD3 PRO A 34 10.210 -11.206 15.112 1.00 0.00 H new ATOM 577 N VAL A 35 7.748 -6.873 13.359 1.00 0.00 N ATOM 578 CA VAL A 35 7.499 -5.713 12.524 1.00 0.00 C ATOM 579 C VAL A 35 6.320 -4.866 12.969 1.00 0.00 C ATOM 580 O VAL A 35 5.266 -5.365 13.363 1.00 0.00 O ATOM 581 CB VAL A 35 7.242 -6.131 11.077 1.00 0.00 C ATOM 582 CG1 VAL A 35 8.503 -5.953 10.246 1.00 0.00 C ATOM 583 CG2 VAL A 35 6.739 -7.564 11.034 1.00 0.00 C ATOM 0 H VAL A 35 6.913 -7.297 13.762 1.00 0.00 H new ATOM 0 HA VAL A 35 8.403 -5.111 12.616 1.00 0.00 H new ATOM 0 HB VAL A 35 6.471 -5.492 10.646 1.00 0.00 H new ATOM 0 HG11 VAL A 35 8.306 -6.254 9.217 1.00 0.00 H new ATOM 0 HG12 VAL A 35 8.807 -4.906 10.266 1.00 0.00 H new ATOM 0 HG13 VAL A 35 9.301 -6.570 10.659 1.00 0.00 H new ATOM 0 HG21 VAL A 35 6.558 -7.855 9.999 1.00 0.00 H new ATOM 0 HG22 VAL A 35 7.487 -8.225 11.472 1.00 0.00 H new ATOM 0 HG23 VAL A 35 5.811 -7.641 11.600 1.00 0.00 H new ATOM 593 N SER A 36 6.543 -3.571 12.889 1.00 0.00 N ATOM 594 CA SER A 36 5.546 -2.558 13.196 1.00 0.00 C ATOM 595 C SER A 36 5.802 -1.364 12.283 1.00 0.00 C ATOM 596 O SER A 36 5.761 -0.215 12.716 1.00 0.00 O ATOM 597 CB SER A 36 5.631 -2.140 14.665 1.00 0.00 C ATOM 598 OG SER A 36 5.368 -3.236 15.523 1.00 0.00 O ATOM 0 H SER A 36 7.441 -3.181 12.603 1.00 0.00 H new ATOM 0 HA SER A 36 4.544 -2.954 13.030 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.623 -1.739 14.875 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.916 -1.341 14.861 1.00 0.00 H new ATOM 0 HG SER A 36 5.430 -2.943 16.456 1.00 0.00 H new ATOM 604 N CYS A 37 6.069 -1.658 11.007 1.00 0.00 N ATOM 605 CA CYS A 37 6.410 -0.625 10.033 1.00 0.00 C ATOM 606 C CYS A 37 5.203 0.052 9.385 1.00 0.00 C ATOM 607 O CYS A 37 5.357 0.788 8.409 1.00 0.00 O ATOM 608 CB CYS A 37 7.326 -1.200 8.953 1.00 0.00 C ATOM 609 SG CYS A 37 6.462 -1.743 7.436 1.00 0.00 S ATOM 0 H CYS A 37 6.055 -2.605 10.627 1.00 0.00 H new ATOM 0 HA CYS A 37 6.925 0.153 10.596 1.00 0.00 H new ATOM 0 HB2 CYS A 37 8.067 -0.447 8.684 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.870 -2.048 9.369 1.00 0.00 H new ATOM 614 N ILE A 38 4.011 -0.181 9.906 1.00 0.00 N ATOM 615 CA ILE A 38 2.822 0.459 9.354 1.00 0.00 C ATOM 616 C ILE A 38 2.566 1.757 10.077 1.00 0.00 C ATOM 617 O ILE A 38 1.959 2.677 9.535 1.00 0.00 O ATOM 618 CB ILE A 38 1.585 -0.446 9.445 1.00 0.00 C ATOM 619 CG1 ILE A 38 1.911 -1.843 8.904 1.00 0.00 C ATOM 620 CG2 ILE A 38 0.419 0.173 8.690 1.00 0.00 C ATOM 621 CD1 ILE A 38 2.338 -1.854 7.450 1.00 0.00 C ATOM 0 H ILE A 38 3.838 -0.799 10.699 1.00 0.00 H new ATOM 0 HA ILE A 38 3.007 0.652 8.297 1.00 0.00 H new ATOM 0 HB ILE A 38 1.295 -0.544 10.491 1.00 0.00 H new ATOM 0 HG12 ILE A 38 2.705 -2.280 9.509 1.00 0.00 H new ATOM 0 HG13 ILE A 38 1.035 -2.481 9.020 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.450 -0.480 8.764 1.00 0.00 H new ATOM 0 HG22 ILE A 38 0.180 1.145 9.122 1.00 0.00 H new ATOM 0 HG23 ILE A 38 0.690 0.299 7.642 1.00 0.00 H new ATOM 0 HD11 ILE A 38 2.551 -2.877 7.141 1.00 0.00 H new ATOM 0 HD12 ILE A 38 1.537 -1.448 6.832 1.00 0.00 H new ATOM 0 HD13 ILE A 38 3.234 -1.245 7.329 1.00 0.00 H new ATOM 633 N LYS A 39 3.032 1.818 11.309 1.00 0.00 N ATOM 634 CA LYS A 39 2.918 3.021 12.104 1.00 0.00 C ATOM 635 C LYS A 39 4.152 3.866 11.823 1.00 0.00 C ATOM 636 O LYS A 39 4.464 4.825 12.528 1.00 0.00 O ATOM 637 CB LYS A 39 2.776 2.690 13.597 1.00 0.00 C ATOM 638 CG LYS A 39 3.486 1.409 14.022 1.00 0.00 C ATOM 639 CD LYS A 39 2.689 0.158 13.659 1.00 0.00 C ATOM 640 CE LYS A 39 1.407 0.054 14.473 1.00 0.00 C ATOM 641 NZ LYS A 39 1.682 -0.015 15.935 1.00 0.00 N ATOM 0 H LYS A 39 3.496 1.042 11.782 1.00 0.00 H new ATOM 0 HA LYS A 39 2.019 3.576 11.836 1.00 0.00 H new ATOM 0 HB2 LYS A 39 3.170 3.522 14.181 1.00 0.00 H new ATOM 0 HB3 LYS A 39 1.717 2.603 13.840 1.00 0.00 H new ATOM 0 HG2 LYS A 39 4.466 1.364 13.546 1.00 0.00 H new ATOM 0 HG3 LYS A 39 3.655 1.430 15.099 1.00 0.00 H new ATOM 0 HD2 LYS A 39 2.446 0.177 12.597 1.00 0.00 H new ATOM 0 HD3 LYS A 39 3.302 -0.727 13.830 1.00 0.00 H new ATOM 0 HE2 LYS A 39 0.773 0.915 14.263 1.00 0.00 H new ATOM 0 HE3 LYS A 39 0.853 -0.833 14.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 0.845 -0.385 16.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 2.491 -0.645 16.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 1.902 0.937 16.292 1.00 0.00 H new ATOM 655 N ARG A 40 4.841 3.460 10.754 1.00 0.00 N ATOM 656 CA ARG A 40 6.049 4.110 10.270 1.00 0.00 C ATOM 657 C ARG A 40 5.765 4.902 9.009 1.00 0.00 C ATOM 658 O ARG A 40 5.202 4.360 8.058 1.00 0.00 O ATOM 659 CB ARG A 40 7.074 3.051 9.894 1.00 0.00 C ATOM 660 CG ARG A 40 7.776 2.361 11.053 1.00 0.00 C ATOM 661 CD ARG A 40 7.006 2.449 12.365 1.00 0.00 C ATOM 662 NE ARG A 40 7.677 1.722 13.441 1.00 0.00 N ATOM 663 CZ ARG A 40 7.304 1.781 14.716 1.00 0.00 C ATOM 664 NH1 ARG A 40 6.268 2.528 15.074 1.00 0.00 N ATOM 665 NH2 ARG A 40 7.967 1.092 15.634 1.00 0.00 N ATOM 0 H ARG A 40 4.565 2.654 10.193 1.00 0.00 H new ATOM 0 HA ARG A 40 6.413 4.767 11.060 1.00 0.00 H new ATOM 0 HB2 ARG A 40 6.577 2.291 9.292 1.00 0.00 H new ATOM 0 HB3 ARG A 40 7.831 3.515 9.261 1.00 0.00 H new ATOM 0 HG2 ARG A 40 7.932 1.312 10.801 1.00 0.00 H new ATOM 0 HG3 ARG A 40 8.762 2.806 11.188 1.00 0.00 H new ATOM 0 HD2 ARG A 40 6.892 3.495 12.650 1.00 0.00 H new ATOM 0 HD3 ARG A 40 6.003 2.046 12.225 1.00 0.00 H new ATOM 0 HE ARG A 40 8.477 1.136 13.200 1.00 0.00 H new ATOM 0 HH11 ARG A 40 5.755 3.059 14.370 1.00 0.00 H new ATOM 0 HH12 ARG A 40 5.984 2.571 16.053 1.00 0.00 H new ATOM 0 HH21 ARG A 40 8.764 0.516 15.363 1.00 0.00 H new ATOM 0 HH22 ARG A 40 7.680 1.138 16.612 1.00 0.00 H new ATOM 679 N ASP A 41 6.140 6.171 8.979 1.00 0.00 N ATOM 680 CA ASP A 41 5.914 6.942 7.782 1.00 0.00 C ATOM 681 C ASP A 41 6.962 8.023 7.565 1.00 0.00 C ATOM 682 O ASP A 41 6.819 8.856 6.670 1.00 0.00 O ATOM 683 CB ASP A 41 4.521 7.518 7.811 1.00 0.00 C ATOM 684 CG ASP A 41 4.471 8.958 8.284 1.00 0.00 C ATOM 685 OD1 ASP A 41 4.496 9.181 9.512 1.00 0.00 O ATOM 686 OD2 ASP A 41 4.409 9.864 7.426 1.00 0.00 O ATOM 0 H ASP A 41 6.588 6.671 9.747 1.00 0.00 H new ATOM 0 HA ASP A 41 6.008 6.269 6.930 1.00 0.00 H new ATOM 0 HB2 ASP A 41 4.090 7.457 6.811 1.00 0.00 H new ATOM 0 HB3 ASP A 41 3.898 6.908 8.464 1.00 0.00 H new ATOM 691 N SER A 42 8.008 8.015 8.383 1.00 0.00 N ATOM 692 CA SER A 42 9.077 8.990 8.243 1.00 0.00 C ATOM 693 C SER A 42 9.560 9.015 6.796 1.00 0.00 C ATOM 694 O SER A 42 9.253 8.105 6.028 1.00 0.00 O ATOM 695 CB SER A 42 10.236 8.643 9.181 1.00 0.00 C ATOM 696 OG SER A 42 9.843 8.743 10.539 1.00 0.00 O ATOM 0 H SER A 42 8.136 7.348 9.144 1.00 0.00 H new ATOM 0 HA SER A 42 8.698 9.976 8.511 1.00 0.00 H new ATOM 0 HB2 SER A 42 10.585 7.631 8.974 1.00 0.00 H new ATOM 0 HB3 SER A 42 11.074 9.314 8.992 1.00 0.00 H new ATOM 0 HG SER A 42 9.952 7.873 10.976 1.00 0.00 H new ATOM 702 N PRO A 43 10.313 10.052 6.393 1.00 0.00 N ATOM 703 CA PRO A 43 10.830 10.159 5.026 1.00 0.00 C ATOM 704 C PRO A 43 11.575 8.899 4.582 1.00 0.00 C ATOM 705 O PRO A 43 11.978 8.781 3.425 1.00 0.00 O ATOM 706 CB PRO A 43 11.789 11.360 5.086 1.00 0.00 C ATOM 707 CG PRO A 43 11.967 11.663 6.538 1.00 0.00 C ATOM 708 CD PRO A 43 10.710 11.201 7.215 1.00 0.00 C ATOM 0 HA PRO A 43 10.025 10.282 4.302 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.743 11.123 4.616 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.376 12.218 4.555 1.00 0.00 H new ATOM 0 HG2 PRO A 43 12.839 11.147 6.940 1.00 0.00 H new ATOM 0 HG3 PRO A 43 12.126 12.729 6.697 1.00 0.00 H new ATOM 0 HD2 PRO A 43 10.888 10.916 8.252 1.00 0.00 H new ATOM 0 HD3 PRO A 43 9.945 11.977 7.225 1.00 0.00 H new ATOM 716 N ILE A 44 11.751 7.961 5.511 1.00 0.00 N ATOM 717 CA ILE A 44 12.436 6.708 5.220 1.00 0.00 C ATOM 718 C ILE A 44 11.617 5.528 5.736 1.00 0.00 C ATOM 719 O ILE A 44 12.165 4.547 6.243 1.00 0.00 O ATOM 720 CB ILE A 44 13.837 6.668 5.865 1.00 0.00 C ATOM 721 CG1 ILE A 44 14.511 8.039 5.771 1.00 0.00 C ATOM 722 CG2 ILE A 44 14.698 5.604 5.198 1.00 0.00 C ATOM 723 CD1 ILE A 44 15.753 8.162 6.625 1.00 0.00 C ATOM 0 H ILE A 44 11.427 8.048 6.474 1.00 0.00 H new ATOM 0 HA ILE A 44 12.548 6.639 4.138 1.00 0.00 H new ATOM 0 HB ILE A 44 13.725 6.412 6.919 1.00 0.00 H new ATOM 0 HG12 ILE A 44 14.774 8.235 4.731 1.00 0.00 H new ATOM 0 HG13 ILE A 44 13.797 8.807 6.069 1.00 0.00 H new ATOM 0 HG21 ILE A 44 15.683 5.588 5.664 1.00 0.00 H new ATOM 0 HG22 ILE A 44 14.226 4.628 5.314 1.00 0.00 H new ATOM 0 HG23 ILE A 44 14.802 5.833 4.137 1.00 0.00 H new ATOM 0 HD11 ILE A 44 16.177 9.159 6.509 1.00 0.00 H new ATOM 0 HD12 ILE A 44 15.493 7.998 7.671 1.00 0.00 H new ATOM 0 HD13 ILE A 44 16.485 7.417 6.312 1.00 0.00 H new ATOM 735 N GLN A 45 10.297 5.628 5.605 1.00 0.00 N ATOM 736 CA GLN A 45 9.402 4.577 6.072 1.00 0.00 C ATOM 737 C GLN A 45 8.224 4.373 5.120 1.00 0.00 C ATOM 738 O GLN A 45 8.121 3.334 4.469 1.00 0.00 O ATOM 739 CB GLN A 45 8.903 4.910 7.479 1.00 0.00 C ATOM 740 CG GLN A 45 9.948 4.660 8.557 1.00 0.00 C ATOM 741 CD GLN A 45 9.717 5.470 9.813 1.00 0.00 C ATOM 742 OE1 GLN A 45 10.667 5.870 10.485 1.00 0.00 O ATOM 743 NE2 GLN A 45 8.459 5.702 10.153 1.00 0.00 N ATOM 0 H GLN A 45 9.825 6.426 5.180 1.00 0.00 H new ATOM 0 HA GLN A 45 9.962 3.642 6.099 1.00 0.00 H new ATOM 0 HB2 GLN A 45 8.598 5.956 7.512 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.017 4.313 7.695 1.00 0.00 H new ATOM 0 HG2 GLN A 45 9.951 3.600 8.812 1.00 0.00 H new ATOM 0 HG3 GLN A 45 10.935 4.895 8.158 1.00 0.00 H new ATOM 0 HE21 GLN A 45 7.700 5.353 9.568 1.00 0.00 H new ATOM 0 HE22 GLN A 45 8.249 6.230 11.000 1.00 0.00 H new ATOM 752 N CYS A 46 7.335 5.362 5.042 1.00 0.00 N ATOM 753 CA CYS A 46 6.173 5.263 4.161 1.00 0.00 C ATOM 754 C CYS A 46 6.612 5.098 2.711 1.00 0.00 C ATOM 755 O CYS A 46 5.965 4.402 1.931 1.00 0.00 O ATOM 756 CB CYS A 46 5.280 6.498 4.282 1.00 0.00 C ATOM 757 SG CYS A 46 3.575 6.209 3.702 1.00 0.00 S ATOM 0 H CYS A 46 7.395 6.232 5.572 1.00 0.00 H new ATOM 0 HA CYS A 46 5.603 4.386 4.469 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.253 6.819 5.323 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.719 7.314 3.708 1.00 0.00 H new ATOM 762 N ILE A 47 7.718 5.746 2.362 1.00 0.00 N ATOM 763 CA ILE A 47 8.248 5.683 1.006 1.00 0.00 C ATOM 764 C ILE A 47 9.744 5.382 1.020 1.00 0.00 C ATOM 765 O ILE A 47 10.521 6.077 1.672 1.00 0.00 O ATOM 766 CB ILE A 47 8.007 7.006 0.255 1.00 0.00 C ATOM 767 CG1 ILE A 47 6.521 7.368 0.285 1.00 0.00 C ATOM 768 CG2 ILE A 47 8.504 6.900 -1.181 1.00 0.00 C ATOM 769 CD1 ILE A 47 6.232 8.789 -0.150 1.00 0.00 C ATOM 0 H ILE A 47 8.266 6.322 3.001 1.00 0.00 H new ATOM 0 HA ILE A 47 7.723 4.879 0.490 1.00 0.00 H new ATOM 0 HB ILE A 47 8.566 7.798 0.753 1.00 0.00 H new ATOM 0 HG12 ILE A 47 5.976 6.681 -0.362 1.00 0.00 H new ATOM 0 HG13 ILE A 47 6.141 7.223 1.296 1.00 0.00 H new ATOM 0 HG21 ILE A 47 8.326 7.843 -1.698 1.00 0.00 H new ATOM 0 HG22 ILE A 47 9.572 6.682 -1.181 1.00 0.00 H new ATOM 0 HG23 ILE A 47 7.970 6.099 -1.693 1.00 0.00 H new ATOM 0 HD11 ILE A 47 5.159 8.973 -0.103 1.00 0.00 H new ATOM 0 HD12 ILE A 47 6.749 9.484 0.512 1.00 0.00 H new ATOM 0 HD13 ILE A 47 6.581 8.935 -1.172 1.00 0.00 H new ATOM 781 N GLN A 48 10.140 4.340 0.293 1.00 0.00 N ATOM 782 CA GLN A 48 11.542 3.948 0.222 1.00 0.00 C ATOM 783 C GLN A 48 12.366 5.011 -0.498 1.00 0.00 C ATOM 784 O GLN A 48 11.860 5.714 -1.375 1.00 0.00 O ATOM 785 CB GLN A 48 11.682 2.603 -0.495 1.00 0.00 C ATOM 786 CG GLN A 48 11.257 2.643 -1.954 1.00 0.00 C ATOM 787 CD GLN A 48 11.342 1.287 -2.629 1.00 0.00 C ATOM 788 OE1 GLN A 48 11.602 1.191 -3.828 1.00 0.00 O ATOM 789 NE2 GLN A 48 11.113 0.227 -1.861 1.00 0.00 N ATOM 0 H GLN A 48 9.510 3.754 -0.254 1.00 0.00 H new ATOM 0 HA GLN A 48 11.919 3.849 1.240 1.00 0.00 H new ATOM 0 HB2 GLN A 48 12.720 2.276 -0.437 1.00 0.00 H new ATOM 0 HB3 GLN A 48 11.083 1.858 0.029 1.00 0.00 H new ATOM 0 HG2 GLN A 48 10.234 3.013 -2.019 1.00 0.00 H new ATOM 0 HG3 GLN A 48 11.887 3.352 -2.492 1.00 0.00 H new ATOM 0 HE21 GLN A 48 10.901 0.351 -0.871 1.00 0.00 H new ATOM 0 HE22 GLN A 48 11.149 -0.710 -2.261 1.00 0.00 H new ATOM 798 N ALA A 49 13.636 5.124 -0.122 1.00 0.00 N ATOM 799 CA ALA A 49 14.530 6.101 -0.734 1.00 0.00 C ATOM 800 C ALA A 49 15.633 5.413 -1.531 1.00 0.00 C ATOM 801 O ALA A 49 16.662 5.048 -0.924 1.00 0.00 O ATOM 802 CB ALA A 49 15.131 7.006 0.332 1.00 0.00 C ATOM 803 OXT ALA A 49 15.459 5.246 -2.757 1.00 0.00 O ATOM 0 H ALA A 49 14.069 4.552 0.603 1.00 0.00 H new ATOM 0 HA ALA A 49 13.946 6.709 -1.424 1.00 0.00 H new ATOM 0 HB1 ALA A 49 15.796 7.730 -0.138 1.00 0.00 H new ATOM 0 HB2 ALA A 49 14.332 7.533 0.855 1.00 0.00 H new ATOM 0 HB3 ALA A 49 15.695 6.404 1.044 1.00 0.00 H new TER 809 ALA A 49