USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 318 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 14 LYS NZ :NH3+ -149:sc= -0.357 (180deg=-1.24) USER MOD Set 1.2: A 16 ASN : amide:sc= -0.0964 K(o=-0.45,f=-3.1!) USER MOD Set 2.1: A 13 TYR OH : rot -113:sc= -0.191 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.0938 K(o=-0.097,f=-1.8) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.00285 USER MOD Single : A 11 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 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0857 K(o=-0.086,f=-2.7!) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.96 K(o=-0.96,f=-4.4) USER MOD Single : A 32 GLN : amide:sc= -2.24! C(o=-2.2!,f=-1.5!) USER MOD Single : A 33 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.339) USER MOD Single : A 36 THR OG1 : rot -116:sc= 1.07 USER MOD Single : A 39 LYS NZ :NH3+ -125:sc= 0 (180deg=-0.564) USER MOD Single : A 41 SER OG : rot -101:sc= 0.57 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -23.558 -19.991 -10.290 1.00 0.00 N ATOM 2 CA GLY A 1 -23.365 -19.448 -8.958 1.00 0.00 C ATOM 3 C GLY A 1 -22.190 -20.082 -8.239 1.00 0.00 C ATOM 4 O GLY A 1 -22.175 -21.290 -8.005 1.00 0.00 O ATOM 0 H1 GLY A 1 -24.372 -19.526 -10.740 1.00 0.00 H new ATOM 0 H2 GLY A 1 -22.705 -19.823 -10.860 1.00 0.00 H new ATOM 0 H3 GLY A 1 -23.736 -21.014 -10.226 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -23.207 -18.372 -9.027 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -24.271 -19.600 -8.372 1.00 0.00 H new ATOM 8 N SER A 2 -21.202 -19.264 -7.889 1.00 0.00 N ATOM 9 CA SER A 2 -20.015 -19.752 -7.198 1.00 0.00 C ATOM 10 C SER A 2 -20.026 -19.326 -5.733 1.00 0.00 C ATOM 11 O SER A 2 -19.387 -18.343 -5.356 1.00 0.00 O ATOM 12 CB SER A 2 -18.750 -19.232 -7.883 1.00 0.00 C ATOM 13 OG SER A 2 -18.341 -20.100 -8.926 1.00 0.00 O ATOM 0 H SER A 2 -21.201 -18.261 -8.073 1.00 0.00 H new ATOM 0 HA SER A 2 -20.021 -20.841 -7.242 1.00 0.00 H new ATOM 0 HB2 SER A 2 -18.934 -18.236 -8.286 1.00 0.00 H new ATOM 0 HB3 SER A 2 -17.949 -19.136 -7.150 1.00 0.00 H new ATOM 0 HG SER A 2 -17.532 -19.745 -9.349 1.00 0.00 H new ATOM 19 N SER A 3 -20.756 -20.072 -4.911 1.00 0.00 N ATOM 20 CA SER A 3 -20.855 -19.771 -3.488 1.00 0.00 C ATOM 21 C SER A 3 -20.825 -18.264 -3.249 1.00 0.00 C ATOM 22 O SER A 3 -20.170 -17.784 -2.325 1.00 0.00 O ATOM 23 CB SER A 3 -19.713 -20.443 -2.723 1.00 0.00 C ATOM 24 OG SER A 3 -19.902 -21.845 -2.653 1.00 0.00 O ATOM 0 H SER A 3 -21.288 -20.890 -5.206 1.00 0.00 H new ATOM 0 HA SER A 3 -21.806 -20.161 -3.124 1.00 0.00 H new ATOM 0 HB2 SER A 3 -18.764 -20.225 -3.214 1.00 0.00 H new ATOM 0 HB3 SER A 3 -19.653 -20.030 -1.716 1.00 0.00 H new ATOM 0 HG SER A 3 -19.158 -22.251 -2.161 1.00 0.00 H new ATOM 30 N GLY A 4 -21.540 -17.523 -4.090 1.00 0.00 N ATOM 31 CA GLY A 4 -21.583 -16.079 -3.954 1.00 0.00 C ATOM 32 C GLY A 4 -22.992 -15.530 -4.045 1.00 0.00 C ATOM 33 O GLY A 4 -23.220 -14.482 -4.651 1.00 0.00 O ATOM 0 H GLY A 4 -22.090 -17.897 -4.863 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -21.147 -15.794 -2.997 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -20.969 -15.625 -4.732 1.00 0.00 H new ATOM 37 N SER A 5 -23.942 -16.238 -3.443 1.00 0.00 N ATOM 38 CA SER A 5 -25.338 -15.818 -3.463 1.00 0.00 C ATOM 39 C SER A 5 -25.487 -14.401 -2.917 1.00 0.00 C ATOM 40 O SER A 5 -26.053 -13.527 -3.574 1.00 0.00 O ATOM 41 CB SER A 5 -26.196 -16.785 -2.645 1.00 0.00 C ATOM 42 OG SER A 5 -26.319 -18.036 -3.299 1.00 0.00 O ATOM 0 H SER A 5 -23.770 -17.106 -2.935 1.00 0.00 H new ATOM 0 HA SER A 5 -25.680 -15.828 -4.498 1.00 0.00 H new ATOM 0 HB2 SER A 5 -25.750 -16.928 -1.661 1.00 0.00 H new ATOM 0 HB3 SER A 5 -27.185 -16.355 -2.488 1.00 0.00 H new ATOM 0 HG SER A 5 -26.870 -18.637 -2.755 1.00 0.00 H new ATOM 48 N SER A 6 -24.975 -14.182 -1.710 1.00 0.00 N ATOM 49 CA SER A 6 -25.054 -12.873 -1.072 1.00 0.00 C ATOM 50 C SER A 6 -23.676 -12.410 -0.612 1.00 0.00 C ATOM 51 O SER A 6 -22.793 -13.223 -0.341 1.00 0.00 O ATOM 52 CB SER A 6 -26.013 -12.920 0.119 1.00 0.00 C ATOM 53 OG SER A 6 -25.398 -13.519 1.246 1.00 0.00 O ATOM 0 H SER A 6 -24.501 -14.894 -1.154 1.00 0.00 H new ATOM 0 HA SER A 6 -25.432 -12.160 -1.805 1.00 0.00 H new ATOM 0 HB2 SER A 6 -26.335 -11.909 0.371 1.00 0.00 H new ATOM 0 HB3 SER A 6 -26.907 -13.481 -0.152 1.00 0.00 H new ATOM 0 HG SER A 6 -26.031 -13.535 1.994 1.00 0.00 H new ATOM 59 N GLY A 7 -23.499 -11.094 -0.526 1.00 0.00 N ATOM 60 CA GLY A 7 -22.226 -10.544 -0.098 1.00 0.00 C ATOM 61 C GLY A 7 -22.078 -9.078 -0.457 1.00 0.00 C ATOM 62 O GLY A 7 -21.597 -8.279 0.347 1.00 0.00 O ATOM 0 H GLY A 7 -24.214 -10.400 -0.745 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -22.127 -10.663 0.981 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -21.416 -11.111 -0.557 1.00 0.00 H new ATOM 66 N THR A 8 -22.492 -8.723 -1.670 1.00 0.00 N ATOM 67 CA THR A 8 -22.400 -7.345 -2.135 1.00 0.00 C ATOM 68 C THR A 8 -22.678 -6.363 -1.003 1.00 0.00 C ATOM 69 O THR A 8 -23.828 -6.144 -0.626 1.00 0.00 O ATOM 70 CB THR A 8 -23.386 -7.075 -3.287 1.00 0.00 C ATOM 71 OG1 THR A 8 -23.238 -8.073 -4.303 1.00 0.00 O ATOM 72 CG2 THR A 8 -23.154 -5.696 -3.886 1.00 0.00 C ATOM 0 H THR A 8 -22.894 -9.371 -2.347 1.00 0.00 H new ATOM 0 HA THR A 8 -21.382 -7.200 -2.496 1.00 0.00 H new ATOM 0 HB THR A 8 -24.399 -7.114 -2.885 1.00 0.00 H new ATOM 0 HG1 THR A 8 -23.870 -7.895 -5.031 1.00 0.00 H new ATOM 0 HG21 THR A 8 -23.862 -5.528 -4.698 1.00 0.00 H new ATOM 0 HG22 THR A 8 -23.297 -4.937 -3.117 1.00 0.00 H new ATOM 0 HG23 THR A 8 -22.137 -5.634 -4.273 1.00 0.00 H new ATOM 80 N GLY A 9 -21.616 -5.773 -0.464 1.00 0.00 N ATOM 81 CA GLY A 9 -21.767 -4.820 0.620 1.00 0.00 C ATOM 82 C GLY A 9 -20.436 -4.401 1.214 1.00 0.00 C ATOM 83 O GLY A 9 -20.111 -3.215 1.247 1.00 0.00 O ATOM 0 H GLY A 9 -20.653 -5.938 -0.759 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -22.292 -3.938 0.253 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -22.388 -5.258 1.401 1.00 0.00 H new ATOM 87 N GLU A 10 -19.666 -5.377 1.685 1.00 0.00 N ATOM 88 CA GLU A 10 -18.365 -5.102 2.282 1.00 0.00 C ATOM 89 C GLU A 10 -17.237 -5.564 1.365 1.00 0.00 C ATOM 90 O GLU A 10 -16.654 -6.630 1.567 1.00 0.00 O ATOM 91 CB GLU A 10 -18.247 -5.792 3.643 1.00 0.00 C ATOM 92 CG GLU A 10 -16.996 -5.407 4.414 1.00 0.00 C ATOM 93 CD GLU A 10 -16.789 -6.259 5.652 1.00 0.00 C ATOM 94 OE1 GLU A 10 -17.216 -7.433 5.642 1.00 0.00 O ATOM 95 OE2 GLU A 10 -16.201 -5.752 6.630 1.00 0.00 O ATOM 0 H GLU A 10 -19.921 -6.364 1.665 1.00 0.00 H new ATOM 0 HA GLU A 10 -18.278 -4.024 2.421 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -19.123 -5.546 4.243 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -18.255 -6.872 3.495 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -16.128 -5.503 3.762 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -17.061 -4.359 4.706 1.00 0.00 H new ATOM 102 N LYS A 11 -16.933 -4.755 0.356 1.00 0.00 N ATOM 103 CA LYS A 11 -15.875 -5.079 -0.593 1.00 0.00 C ATOM 104 C LYS A 11 -14.556 -5.334 0.129 1.00 0.00 C ATOM 105 O LYS A 11 -13.949 -4.414 0.677 1.00 0.00 O ATOM 106 CB LYS A 11 -15.703 -3.943 -1.604 1.00 0.00 C ATOM 107 CG LYS A 11 -16.728 -3.966 -2.725 1.00 0.00 C ATOM 108 CD LYS A 11 -16.860 -2.604 -3.387 1.00 0.00 C ATOM 109 CE LYS A 11 -17.694 -1.653 -2.543 1.00 0.00 C ATOM 110 NZ LYS A 11 -18.236 -0.525 -3.350 1.00 0.00 N ATOM 0 H LYS A 11 -17.405 -3.869 0.174 1.00 0.00 H new ATOM 0 HA LYS A 11 -16.162 -5.988 -1.122 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -15.770 -2.989 -1.081 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -14.704 -4.000 -2.035 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -16.438 -4.707 -3.470 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -17.695 -4.274 -2.329 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -15.869 -2.178 -3.546 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -17.319 -2.718 -4.369 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -18.518 -2.201 -2.085 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -17.084 -1.258 -1.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -18.798 0.101 -2.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -17.450 0.013 -3.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -18.839 -0.900 -4.110 1.00 0.00 H new ATOM 124 N ARG A 12 -14.117 -6.589 0.124 1.00 0.00 N ATOM 125 CA ARG A 12 -12.870 -6.965 0.779 1.00 0.00 C ATOM 126 C ARG A 12 -11.667 -6.545 -0.061 1.00 0.00 C ATOM 127 O ARG A 12 -11.086 -7.356 -0.781 1.00 0.00 O ATOM 128 CB ARG A 12 -12.832 -8.474 1.024 1.00 0.00 C ATOM 129 CG ARG A 12 -13.270 -9.297 -0.177 1.00 0.00 C ATOM 130 CD ARG A 12 -12.604 -10.664 -0.188 1.00 0.00 C ATOM 131 NE ARG A 12 -13.232 -11.572 -1.144 1.00 0.00 N ATOM 132 CZ ARG A 12 -12.936 -11.596 -2.439 1.00 0.00 C ATOM 133 NH1 ARG A 12 -12.024 -10.767 -2.929 1.00 0.00 N ATOM 134 NH2 ARG A 12 -13.551 -12.451 -3.246 1.00 0.00 N ATOM 0 H ARG A 12 -14.607 -7.362 -0.326 1.00 0.00 H new ATOM 0 HA ARG A 12 -12.822 -6.447 1.737 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -11.818 -8.763 1.302 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -13.475 -8.712 1.871 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -14.353 -9.419 -0.161 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -13.023 -8.763 -1.095 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -11.548 -10.551 -0.435 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -12.653 -11.099 0.810 1.00 0.00 H new ATOM 0 HE ARG A 12 -13.937 -12.224 -0.799 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -11.548 -10.109 -2.311 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -11.798 -10.787 -3.924 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -14.252 -13.091 -2.872 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -13.323 -12.468 -4.240 1.00 0.00 H new ATOM 148 N TYR A 13 -11.300 -5.272 0.037 1.00 0.00 N ATOM 149 CA TYR A 13 -10.168 -4.743 -0.715 1.00 0.00 C ATOM 150 C TYR A 13 -8.872 -5.440 -0.312 1.00 0.00 C ATOM 151 O TYR A 13 -8.414 -5.315 0.824 1.00 0.00 O ATOM 152 CB TYR A 13 -10.041 -3.235 -0.492 1.00 0.00 C ATOM 153 CG TYR A 13 -11.356 -2.495 -0.588 1.00 0.00 C ATOM 154 CD1 TYR A 13 -11.899 -2.160 -1.821 1.00 0.00 C ATOM 155 CD2 TYR A 13 -12.056 -2.132 0.557 1.00 0.00 C ATOM 156 CE1 TYR A 13 -13.100 -1.484 -1.913 1.00 0.00 C ATOM 157 CE2 TYR A 13 -13.258 -1.457 0.475 1.00 0.00 C ATOM 158 CZ TYR A 13 -13.776 -1.135 -0.763 1.00 0.00 C ATOM 159 OH TYR A 13 -14.973 -0.462 -0.850 1.00 0.00 O ATOM 0 H TYR A 13 -11.770 -4.587 0.630 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.347 -4.933 -1.773 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.605 -3.057 0.491 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.349 -2.825 -1.227 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.373 -2.433 -2.724 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.653 -2.382 1.527 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.507 -1.230 -2.880 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.789 -1.183 1.374 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.867 0.443 -0.489 1.00 0.00 H new ATOM 169 N LYS A 14 -8.285 -6.173 -1.251 1.00 0.00 N ATOM 170 CA LYS A 14 -7.041 -6.889 -0.998 1.00 0.00 C ATOM 171 C LYS A 14 -5.835 -6.036 -1.378 1.00 0.00 C ATOM 172 O LYS A 14 -5.830 -5.378 -2.419 1.00 0.00 O ATOM 173 CB LYS A 14 -7.016 -8.204 -1.781 1.00 0.00 C ATOM 174 CG LYS A 14 -5.726 -8.988 -1.612 1.00 0.00 C ATOM 175 CD LYS A 14 -5.433 -9.847 -2.831 1.00 0.00 C ATOM 176 CE LYS A 14 -3.939 -10.070 -3.008 1.00 0.00 C ATOM 177 NZ LYS A 14 -3.238 -8.825 -3.429 1.00 0.00 N ATOM 0 H LYS A 14 -8.652 -6.287 -2.196 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.988 -7.108 0.069 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.853 -8.824 -1.460 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.165 -7.990 -2.839 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.899 -8.298 -1.444 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.797 -9.621 -0.728 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.936 -10.809 -2.730 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.839 -9.367 -3.722 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.512 -10.428 -2.071 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.774 -10.849 -3.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.419 -9.071 -4.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.891 -8.226 -3.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.913 -8.308 -2.587 1.00 0.00 H new ATOM 191 N CYS A 15 -4.813 -6.052 -0.528 1.00 0.00 N ATOM 192 CA CYS A 15 -3.601 -5.281 -0.775 1.00 0.00 C ATOM 193 C CYS A 15 -2.726 -5.964 -1.822 1.00 0.00 C ATOM 194 O CYS A 15 -2.176 -7.037 -1.581 1.00 0.00 O ATOM 195 CB CYS A 15 -2.814 -5.099 0.525 1.00 0.00 C ATOM 196 SG CYS A 15 -1.583 -3.757 0.467 1.00 0.00 S ATOM 0 H CYS A 15 -4.801 -6.591 0.338 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.893 -4.302 -1.155 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.514 -4.900 1.336 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.306 -6.033 0.764 1.00 0.00 H new ATOM 201 N ASN A 16 -2.601 -5.332 -2.984 1.00 0.00 N ATOM 202 CA ASN A 16 -1.793 -5.878 -4.068 1.00 0.00 C ATOM 203 C ASN A 16 -0.319 -5.924 -3.678 1.00 0.00 C ATOM 204 O ASN A 16 0.477 -6.622 -4.305 1.00 0.00 O ATOM 205 CB ASN A 16 -1.971 -5.041 -5.337 1.00 0.00 C ATOM 206 CG ASN A 16 -3.239 -5.393 -6.090 1.00 0.00 C ATOM 207 OD1 ASN A 16 -3.856 -6.428 -5.837 1.00 0.00 O ATOM 208 ND2 ASN A 16 -3.633 -4.532 -7.020 1.00 0.00 N ATOM 0 H ASN A 16 -3.049 -4.441 -3.199 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.131 -6.896 -4.262 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.991 -3.984 -5.072 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.111 -5.189 -5.990 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.479 -4.716 -7.559 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.090 -3.687 -7.195 1.00 0.00 H new ATOM 215 N GLU A 17 0.036 -5.176 -2.638 1.00 0.00 N ATOM 216 CA GLU A 17 1.414 -5.132 -2.165 1.00 0.00 C ATOM 217 C GLU A 17 1.761 -6.394 -1.380 1.00 0.00 C ATOM 218 O GLU A 17 2.557 -7.219 -1.829 1.00 0.00 O ATOM 219 CB GLU A 17 1.637 -3.896 -1.290 1.00 0.00 C ATOM 220 CG GLU A 17 1.815 -2.612 -2.083 1.00 0.00 C ATOM 221 CD GLU A 17 0.554 -2.202 -2.818 1.00 0.00 C ATOM 222 OE1 GLU A 17 -0.282 -1.497 -2.214 1.00 0.00 O ATOM 223 OE2 GLU A 17 0.402 -2.585 -3.997 1.00 0.00 O ATOM 0 H GLU A 17 -0.611 -4.593 -2.108 1.00 0.00 H new ATOM 0 HA GLU A 17 2.068 -5.075 -3.035 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.789 -3.781 -0.615 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.519 -4.055 -0.670 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.114 -1.811 -1.408 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.624 -2.742 -2.802 1.00 0.00 H new ATOM 230 N CYS A 18 1.158 -6.536 -0.205 1.00 0.00 N ATOM 231 CA CYS A 18 1.402 -7.696 0.645 1.00 0.00 C ATOM 232 C CYS A 18 0.400 -8.808 0.348 1.00 0.00 C ATOM 233 O CYS A 18 0.776 -9.966 0.174 1.00 0.00 O ATOM 234 CB CYS A 18 1.319 -7.300 2.120 1.00 0.00 C ATOM 235 SG CYS A 18 -0.147 -6.303 2.541 1.00 0.00 S ATOM 0 H CYS A 18 0.497 -5.862 0.181 1.00 0.00 H new ATOM 0 HA CYS A 18 2.404 -8.067 0.432 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.317 -8.204 2.728 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.215 -6.739 2.386 1.00 0.00 H new ATOM 240 N GLY A 19 -0.878 -8.446 0.291 1.00 0.00 N ATOM 241 CA GLY A 19 -1.914 -9.424 0.015 1.00 0.00 C ATOM 242 C GLY A 19 -2.915 -9.543 1.147 1.00 0.00 C ATOM 243 O GLY A 19 -3.640 -10.534 1.244 1.00 0.00 O ATOM 0 H GLY A 19 -1.214 -7.493 0.431 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.437 -9.147 -0.900 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.454 -10.396 -0.163 1.00 0.00 H new ATOM 247 N LYS A 20 -2.956 -8.532 2.008 1.00 0.00 N ATOM 248 CA LYS A 20 -3.875 -8.526 3.140 1.00 0.00 C ATOM 249 C LYS A 20 -5.250 -8.015 2.723 1.00 0.00 C ATOM 250 O LYS A 20 -5.493 -7.750 1.545 1.00 0.00 O ATOM 251 CB LYS A 20 -3.318 -7.659 4.271 1.00 0.00 C ATOM 252 CG LYS A 20 -2.450 -8.425 5.254 1.00 0.00 C ATOM 253 CD LYS A 20 -1.780 -7.493 6.250 1.00 0.00 C ATOM 254 CE LYS A 20 -2.641 -7.287 7.487 1.00 0.00 C ATOM 255 NZ LYS A 20 -1.817 -7.029 8.700 1.00 0.00 N ATOM 0 H LYS A 20 -2.363 -7.705 1.943 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.981 -9.551 3.495 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.734 -6.846 3.840 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.148 -7.203 4.811 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.060 -9.153 5.789 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.689 -8.985 4.710 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.814 -7.905 6.542 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.586 -6.531 5.776 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.318 -6.449 7.323 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.260 -8.169 7.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.441 -6.894 9.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.189 -7.840 8.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.245 -6.173 8.555 1.00 0.00 H new ATOM 269 N VAL A 21 -6.145 -7.877 3.695 1.00 0.00 N ATOM 270 CA VAL A 21 -7.495 -7.394 3.429 1.00 0.00 C ATOM 271 C VAL A 21 -7.959 -6.432 4.516 1.00 0.00 C ATOM 272 O VAL A 21 -7.512 -6.509 5.661 1.00 0.00 O ATOM 273 CB VAL A 21 -8.497 -8.559 3.327 1.00 0.00 C ATOM 274 CG1 VAL A 21 -8.463 -9.173 1.935 1.00 0.00 C ATOM 275 CG2 VAL A 21 -8.205 -9.608 4.389 1.00 0.00 C ATOM 0 H VAL A 21 -5.960 -8.093 4.675 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.461 -6.869 2.474 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.500 -8.169 3.501 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -9.177 -9.994 1.882 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.726 -8.415 1.197 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.461 -9.550 1.728 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.923 -10.424 4.302 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -7.196 -9.996 4.249 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -8.287 -9.157 5.378 1.00 0.00 H new ATOM 285 N PHE A 22 -8.860 -5.526 4.152 1.00 0.00 N ATOM 286 CA PHE A 22 -9.386 -4.547 5.097 1.00 0.00 C ATOM 287 C PHE A 22 -10.899 -4.413 4.955 1.00 0.00 C ATOM 288 O PHE A 22 -11.450 -4.588 3.868 1.00 0.00 O ATOM 289 CB PHE A 22 -8.719 -3.187 4.879 1.00 0.00 C ATOM 290 CG PHE A 22 -7.219 -3.244 4.906 1.00 0.00 C ATOM 291 CD1 PHE A 22 -6.517 -3.869 3.888 1.00 0.00 C ATOM 292 CD2 PHE A 22 -6.510 -2.672 5.950 1.00 0.00 C ATOM 293 CE1 PHE A 22 -5.136 -3.923 3.912 1.00 0.00 C ATOM 294 CE2 PHE A 22 -5.129 -2.722 5.979 1.00 0.00 C ATOM 295 CZ PHE A 22 -4.441 -3.348 4.958 1.00 0.00 C ATOM 0 H PHE A 22 -9.242 -5.449 3.209 1.00 0.00 H new ATOM 0 HA PHE A 22 -9.163 -4.896 6.105 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.042 -2.782 3.920 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.062 -2.495 5.648 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.055 -4.319 3.067 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.043 -2.181 6.751 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.601 -4.415 3.113 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.589 -2.272 6.799 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.362 -3.388 4.977 1.00 0.00 H new ATOM 305 N SER A 23 -11.566 -4.102 6.062 1.00 0.00 N ATOM 306 CA SER A 23 -13.016 -3.948 6.063 1.00 0.00 C ATOM 307 C SER A 23 -13.444 -2.819 5.130 1.00 0.00 C ATOM 308 O SER A 23 -14.455 -2.923 4.435 1.00 0.00 O ATOM 309 CB SER A 23 -13.519 -3.671 7.481 1.00 0.00 C ATOM 310 OG SER A 23 -13.172 -4.726 8.361 1.00 0.00 O ATOM 0 H SER A 23 -11.125 -3.952 6.970 1.00 0.00 H new ATOM 0 HA SER A 23 -13.456 -4.879 5.704 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.094 -2.735 7.845 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.602 -3.545 7.468 1.00 0.00 H new ATOM 0 HG SER A 23 -13.503 -4.524 9.261 1.00 0.00 H new ATOM 316 N ARG A 24 -12.666 -1.742 5.120 1.00 0.00 N ATOM 317 CA ARG A 24 -12.964 -0.592 4.274 1.00 0.00 C ATOM 318 C ARG A 24 -11.746 -0.197 3.445 1.00 0.00 C ATOM 319 O ARG A 24 -10.608 -0.449 3.838 1.00 0.00 O ATOM 320 CB ARG A 24 -13.420 0.592 5.128 1.00 0.00 C ATOM 321 CG ARG A 24 -14.625 0.286 6.001 1.00 0.00 C ATOM 322 CD ARG A 24 -15.901 0.196 5.178 1.00 0.00 C ATOM 323 NE ARG A 24 -16.549 1.496 5.029 1.00 0.00 N ATOM 324 CZ ARG A 24 -17.385 2.007 5.926 1.00 0.00 C ATOM 325 NH1 ARG A 24 -17.671 1.332 7.031 1.00 0.00 N ATOM 326 NH2 ARG A 24 -17.935 3.197 5.720 1.00 0.00 N ATOM 0 H ARG A 24 -11.825 -1.641 5.688 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.769 -0.871 3.594 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.593 0.910 5.763 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.660 1.430 4.473 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.464 -0.654 6.529 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.733 1.062 6.759 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -15.669 -0.208 4.193 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -16.591 -0.501 5.654 1.00 0.00 H new ATOM 0 HE ARG A 24 -16.349 2.041 4.191 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -17.249 0.418 7.194 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -18.313 1.727 7.718 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -17.716 3.720 4.872 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -18.577 3.588 6.409 1.00 0.00 H new ATOM 340 N ASN A 25 -11.994 0.423 2.296 1.00 0.00 N ATOM 341 CA ASN A 25 -10.917 0.852 1.411 1.00 0.00 C ATOM 342 C ASN A 25 -10.115 1.986 2.040 1.00 0.00 C ATOM 343 O ASN A 25 -8.903 2.085 1.847 1.00 0.00 O ATOM 344 CB ASN A 25 -11.485 1.301 0.063 1.00 0.00 C ATOM 345 CG ASN A 25 -12.509 2.410 0.208 1.00 0.00 C ATOM 346 OD1 ASN A 25 -13.649 2.169 0.606 1.00 0.00 O ATOM 347 ND2 ASN A 25 -12.106 3.633 -0.116 1.00 0.00 N ATOM 0 H ASN A 25 -12.931 0.640 1.956 1.00 0.00 H new ATOM 0 HA ASN A 25 -10.251 0.004 1.253 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.671 1.643 -0.576 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -11.945 0.448 -0.437 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -12.751 4.419 -0.039 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -11.151 3.786 -0.441 1.00 0.00 H new ATOM 354 N SER A 26 -10.799 2.840 2.795 1.00 0.00 N ATOM 355 CA SER A 26 -10.152 3.970 3.451 1.00 0.00 C ATOM 356 C SER A 26 -9.070 3.491 4.415 1.00 0.00 C ATOM 357 O SER A 26 -8.169 4.247 4.777 1.00 0.00 O ATOM 358 CB SER A 26 -11.185 4.811 4.202 1.00 0.00 C ATOM 359 OG SER A 26 -10.653 6.077 4.554 1.00 0.00 O ATOM 0 H SER A 26 -11.802 2.771 2.968 1.00 0.00 H new ATOM 0 HA SER A 26 -9.683 4.585 2.683 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.071 4.945 3.581 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.503 4.284 5.101 1.00 0.00 H new ATOM 0 HG SER A 26 -11.333 6.596 5.032 1.00 0.00 H new ATOM 365 N GLN A 27 -9.169 2.231 4.826 1.00 0.00 N ATOM 366 CA GLN A 27 -8.200 1.651 5.749 1.00 0.00 C ATOM 367 C GLN A 27 -7.104 0.908 4.992 1.00 0.00 C ATOM 368 O GLN A 27 -6.050 0.598 5.549 1.00 0.00 O ATOM 369 CB GLN A 27 -8.898 0.701 6.723 1.00 0.00 C ATOM 370 CG GLN A 27 -9.814 1.406 7.710 1.00 0.00 C ATOM 371 CD GLN A 27 -9.065 1.969 8.902 1.00 0.00 C ATOM 372 OE1 GLN A 27 -7.916 2.395 8.783 1.00 0.00 O ATOM 373 NE2 GLN A 27 -9.714 1.974 10.061 1.00 0.00 N ATOM 0 H GLN A 27 -9.909 1.593 4.535 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.740 2.463 6.312 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.480 -0.025 6.155 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.143 0.142 7.276 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.338 2.214 7.200 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.572 0.706 8.060 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -10.666 1.611 10.114 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.261 2.341 10.898 1.00 0.00 H new ATOM 382 N LEU A 28 -7.360 0.624 3.719 1.00 0.00 N ATOM 383 CA LEU A 28 -6.395 -0.084 2.885 1.00 0.00 C ATOM 384 C LEU A 28 -5.485 0.898 2.153 1.00 0.00 C ATOM 385 O LEU A 28 -4.261 0.771 2.189 1.00 0.00 O ATOM 386 CB LEU A 28 -7.121 -0.974 1.875 1.00 0.00 C ATOM 387 CG LEU A 28 -6.335 -1.340 0.615 1.00 0.00 C ATOM 388 CD1 LEU A 28 -5.310 -2.422 0.920 1.00 0.00 C ATOM 389 CD2 LEU A 28 -7.278 -1.792 -0.489 1.00 0.00 C ATOM 0 H LEU A 28 -8.227 0.873 3.243 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.779 -0.708 3.533 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.413 -1.896 2.378 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.040 -0.471 1.573 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.804 -0.453 0.271 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.761 -2.669 0.012 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.615 -2.061 1.678 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.819 -3.312 1.289 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.701 -2.048 -1.378 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.837 -2.666 -0.155 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.972 -0.986 -0.727 1.00 0.00 H new ATOM 401 N SER A 29 -6.091 1.877 1.490 1.00 0.00 N ATOM 402 CA SER A 29 -5.336 2.880 0.748 1.00 0.00 C ATOM 403 C SER A 29 -4.243 3.492 1.619 1.00 0.00 C ATOM 404 O SER A 29 -3.119 3.701 1.166 1.00 0.00 O ATOM 405 CB SER A 29 -6.271 3.978 0.236 1.00 0.00 C ATOM 406 OG SER A 29 -5.556 4.952 -0.504 1.00 0.00 O ATOM 0 H SER A 29 -7.103 1.997 1.451 1.00 0.00 H new ATOM 0 HA SER A 29 -4.865 2.388 -0.103 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.046 3.537 -0.391 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.774 4.453 1.078 1.00 0.00 H new ATOM 0 HG SER A 29 -6.176 5.642 -0.821 1.00 0.00 H new ATOM 412 N GLN A 30 -4.584 3.776 2.872 1.00 0.00 N ATOM 413 CA GLN A 30 -3.633 4.364 3.807 1.00 0.00 C ATOM 414 C GLN A 30 -2.530 3.371 4.160 1.00 0.00 C ATOM 415 O GLN A 30 -1.471 3.754 4.657 1.00 0.00 O ATOM 416 CB GLN A 30 -4.351 4.820 5.078 1.00 0.00 C ATOM 417 CG GLN A 30 -4.883 3.673 5.921 1.00 0.00 C ATOM 418 CD GLN A 30 -3.874 3.178 6.938 1.00 0.00 C ATOM 419 OE1 GLN A 30 -3.264 2.123 6.762 1.00 0.00 O ATOM 420 NE2 GLN A 30 -3.691 3.940 8.011 1.00 0.00 N ATOM 0 H GLN A 30 -5.511 3.608 3.263 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.177 5.229 3.326 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.664 5.414 5.680 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.180 5.473 4.803 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.786 3.996 6.439 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.168 2.849 5.267 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.218 4.807 8.117 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.024 3.658 8.729 1.00 0.00 H new ATOM 429 N HIS A 31 -2.787 2.093 3.900 1.00 0.00 N ATOM 430 CA HIS A 31 -1.816 1.044 4.190 1.00 0.00 C ATOM 431 C HIS A 31 -0.947 0.756 2.969 1.00 0.00 C ATOM 432 O HIS A 31 0.248 0.490 3.097 1.00 0.00 O ATOM 433 CB HIS A 31 -2.530 -0.233 4.634 1.00 0.00 C ATOM 434 CG HIS A 31 -1.682 -1.463 4.526 1.00 0.00 C ATOM 435 ND1 HIS A 31 -0.686 -1.772 5.427 1.00 0.00 N ATOM 436 CD2 HIS A 31 -1.688 -2.464 3.615 1.00 0.00 C ATOM 437 CE1 HIS A 31 -0.114 -2.910 5.075 1.00 0.00 C ATOM 438 NE2 HIS A 31 -0.704 -3.350 3.978 1.00 0.00 N ATOM 0 H HIS A 31 -3.659 1.759 3.489 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.173 1.392 4.999 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.856 -0.116 5.668 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.427 -0.366 4.030 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.430 -1.210 6.239 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.344 -2.550 2.762 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.697 -3.397 5.595 1.00 0.00 H new ATOM 446 N GLN A 32 -1.555 0.809 1.789 1.00 0.00 N ATOM 447 CA GLN A 32 -0.836 0.552 0.547 1.00 0.00 C ATOM 448 C GLN A 32 0.326 1.525 0.379 1.00 0.00 C ATOM 449 O GLN A 32 1.195 1.331 -0.470 1.00 0.00 O ATOM 450 CB GLN A 32 -1.785 0.661 -0.648 1.00 0.00 C ATOM 451 CG GLN A 32 -2.677 -0.556 -0.830 1.00 0.00 C ATOM 452 CD GLN A 32 -3.371 -0.576 -2.178 1.00 0.00 C ATOM 453 OE1 GLN A 32 -2.976 0.135 -3.102 1.00 0.00 O ATOM 454 NE2 GLN A 32 -4.411 -1.392 -2.297 1.00 0.00 N ATOM 0 H GLN A 32 -2.544 1.028 1.667 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.434 -0.460 0.592 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.411 1.545 -0.525 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.198 0.810 -1.555 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.078 -1.460 -0.721 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.427 -0.573 -0.039 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.704 -1.964 -1.505 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.917 -1.447 -3.181 1.00 0.00 H new ATOM 463 N LYS A 33 0.334 2.574 1.195 1.00 0.00 N ATOM 464 CA LYS A 33 1.390 3.579 1.138 1.00 0.00 C ATOM 465 C LYS A 33 2.536 3.218 2.078 1.00 0.00 C ATOM 466 O LYS A 33 3.633 3.767 1.973 1.00 0.00 O ATOM 467 CB LYS A 33 0.831 4.956 1.504 1.00 0.00 C ATOM 468 CG LYS A 33 -0.031 4.950 2.754 1.00 0.00 C ATOM 469 CD LYS A 33 0.043 6.278 3.489 1.00 0.00 C ATOM 470 CE LYS A 33 -0.426 7.428 2.612 1.00 0.00 C ATOM 471 NZ LYS A 33 -1.889 7.668 2.748 1.00 0.00 N ATOM 0 H LYS A 33 -0.378 2.750 1.903 1.00 0.00 H new ATOM 0 HA LYS A 33 1.775 3.608 0.119 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.660 5.649 1.648 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.242 5.333 0.668 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.066 4.741 2.483 1.00 0.00 H new ATOM 0 HG3 LYS A 33 0.293 4.148 3.417 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.571 6.232 4.389 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.068 6.460 3.811 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.117 8.334 2.880 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.189 7.211 1.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.125 8.604 2.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.411 6.936 2.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.155 7.631 3.753 1.00 0.00 H new ATOM 485 N ILE A 34 2.274 2.291 2.994 1.00 0.00 N ATOM 486 CA ILE A 34 3.285 1.856 3.950 1.00 0.00 C ATOM 487 C ILE A 34 4.404 1.088 3.254 1.00 0.00 C ATOM 488 O ILE A 34 5.531 1.031 3.747 1.00 0.00 O ATOM 489 CB ILE A 34 2.674 0.967 5.049 1.00 0.00 C ATOM 490 CG1 ILE A 34 2.436 -0.448 4.517 1.00 0.00 C ATOM 491 CG2 ILE A 34 1.375 1.572 5.559 1.00 0.00 C ATOM 492 CD1 ILE A 34 3.614 -1.375 4.717 1.00 0.00 C ATOM 0 H ILE A 34 1.371 1.827 3.094 1.00 0.00 H new ATOM 0 HA ILE A 34 3.695 2.756 4.408 1.00 0.00 H new ATOM 0 HB ILE A 34 3.376 0.909 5.881 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.563 -0.872 5.013 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.204 -0.393 3.453 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.956 0.932 6.335 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.572 2.561 5.972 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.665 1.657 4.736 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.374 -2.360 4.316 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.485 -0.974 4.198 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.833 -1.460 5.781 1.00 0.00 H new ATOM 504 N HIS A 35 4.086 0.500 2.105 1.00 0.00 N ATOM 505 CA HIS A 35 5.066 -0.262 1.340 1.00 0.00 C ATOM 506 C HIS A 35 6.050 0.669 0.637 1.00 0.00 C ATOM 507 O HIS A 35 7.186 0.289 0.353 1.00 0.00 O ATOM 508 CB HIS A 35 4.363 -1.150 0.313 1.00 0.00 C ATOM 509 CG HIS A 35 3.359 -2.084 0.916 1.00 0.00 C ATOM 510 ND1 HIS A 35 3.711 -3.227 1.601 1.00 0.00 N ATOM 511 CD2 HIS A 35 2.006 -2.037 0.935 1.00 0.00 C ATOM 512 CE1 HIS A 35 2.618 -3.844 2.014 1.00 0.00 C ATOM 513 NE2 HIS A 35 1.570 -3.142 1.623 1.00 0.00 N ATOM 0 H HIS A 35 3.158 0.537 1.684 1.00 0.00 H new ATOM 0 HA HIS A 35 5.622 -0.892 2.034 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.864 -0.517 -0.421 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.111 -1.732 -0.225 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.666 -3.547 1.764 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.385 -1.273 0.491 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.587 -4.766 2.576 1.00 0.00 H new ATOM 521 N THR A 36 5.605 1.890 0.358 1.00 0.00 N ATOM 522 CA THR A 36 6.445 2.874 -0.314 1.00 0.00 C ATOM 523 C THR A 36 7.864 2.857 0.243 1.00 0.00 C ATOM 524 O THR A 36 8.837 2.918 -0.508 1.00 0.00 O ATOM 525 CB THR A 36 5.867 4.295 -0.173 1.00 0.00 C ATOM 526 OG1 THR A 36 5.793 4.659 1.210 1.00 0.00 O ATOM 527 CG2 THR A 36 4.484 4.381 -0.800 1.00 0.00 C ATOM 0 H THR A 36 4.668 2.221 0.587 1.00 0.00 H new ATOM 0 HA THR A 36 6.469 2.602 -1.369 1.00 0.00 H new ATOM 0 HB THR A 36 6.529 4.986 -0.695 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.855 4.787 1.465 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.096 5.394 -0.688 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.549 4.132 -1.859 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.815 3.679 -0.303 1.00 0.00 H new ATOM 535 N GLY A 37 7.975 2.774 1.566 1.00 0.00 N ATOM 536 CA GLY A 37 9.280 2.750 2.200 1.00 0.00 C ATOM 537 C GLY A 37 10.095 3.991 1.896 1.00 0.00 C ATOM 538 O GLY A 37 10.688 4.103 0.823 1.00 0.00 O ATOM 0 H GLY A 37 7.185 2.723 2.209 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.155 2.657 3.279 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.827 1.869 1.865 1.00 0.00 H new ATOM 542 N GLU A 38 10.125 4.925 2.841 1.00 0.00 N ATOM 543 CA GLU A 38 10.872 6.164 2.667 1.00 0.00 C ATOM 544 C GLU A 38 12.054 6.228 3.630 1.00 0.00 C ATOM 545 O GLU A 38 12.056 7.013 4.578 1.00 0.00 O ATOM 546 CB GLU A 38 9.958 7.372 2.884 1.00 0.00 C ATOM 547 CG GLU A 38 9.047 7.236 4.093 1.00 0.00 C ATOM 548 CD GLU A 38 7.914 6.255 3.862 1.00 0.00 C ATOM 549 OE1 GLU A 38 7.292 6.309 2.781 1.00 0.00 O ATOM 550 OE2 GLU A 38 7.651 5.432 4.764 1.00 0.00 O ATOM 0 H GLU A 38 9.640 4.847 3.735 1.00 0.00 H new ATOM 0 HA GLU A 38 11.255 6.186 1.647 1.00 0.00 H new ATOM 0 HB2 GLU A 38 10.572 8.265 3.001 1.00 0.00 H new ATOM 0 HB3 GLU A 38 9.347 7.519 1.994 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.635 6.911 4.951 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.632 8.213 4.342 1.00 0.00 H new ATOM 557 N LYS A 39 13.058 5.394 3.380 1.00 0.00 N ATOM 558 CA LYS A 39 14.247 5.354 4.223 1.00 0.00 C ATOM 559 C LYS A 39 15.232 6.449 3.827 1.00 0.00 C ATOM 560 O LYS A 39 15.331 6.838 2.663 1.00 0.00 O ATOM 561 CB LYS A 39 14.923 3.985 4.122 1.00 0.00 C ATOM 562 CG LYS A 39 14.054 2.839 4.612 1.00 0.00 C ATOM 563 CD LYS A 39 14.702 1.492 4.342 1.00 0.00 C ATOM 564 CE LYS A 39 15.620 1.076 5.481 1.00 0.00 C ATOM 565 NZ LYS A 39 17.013 1.560 5.276 1.00 0.00 N ATOM 0 H LYS A 39 13.072 4.737 2.600 1.00 0.00 H new ATOM 0 HA LYS A 39 13.937 5.524 5.254 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.200 3.802 3.084 1.00 0.00 H new ATOM 0 HB3 LYS A 39 15.847 4.002 4.700 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.874 2.949 5.681 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.083 2.882 4.119 1.00 0.00 H new ATOM 0 HD2 LYS A 39 13.929 0.737 4.202 1.00 0.00 H new ATOM 0 HD3 LYS A 39 15.271 1.541 3.414 1.00 0.00 H new ATOM 0 HE2 LYS A 39 15.234 1.470 6.421 1.00 0.00 H new ATOM 0 HE3 LYS A 39 15.622 -0.011 5.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 17.670 0.755 5.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 17.088 2.016 4.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 17.255 2.247 6.018 1.00 0.00 H new ATOM 579 N PRO A 40 15.981 6.959 4.816 1.00 0.00 N ATOM 580 CA PRO A 40 16.973 8.015 4.595 1.00 0.00 C ATOM 581 C PRO A 40 18.179 7.520 3.805 1.00 0.00 C ATOM 582 O PRO A 40 18.259 6.345 3.446 1.00 0.00 O ATOM 583 CB PRO A 40 17.389 8.414 6.013 1.00 0.00 C ATOM 584 CG PRO A 40 17.119 7.206 6.841 1.00 0.00 C ATOM 585 CD PRO A 40 15.916 6.544 6.228 1.00 0.00 C ATOM 0 HA PRO A 40 16.567 8.839 4.008 1.00 0.00 H new ATOM 0 HB2 PRO A 40 18.442 8.694 6.053 1.00 0.00 H new ATOM 0 HB3 PRO A 40 16.817 9.272 6.367 1.00 0.00 H new ATOM 0 HG2 PRO A 40 17.977 6.533 6.841 1.00 0.00 H new ATOM 0 HG3 PRO A 40 16.928 7.479 7.879 1.00 0.00 H new ATOM 0 HD2 PRO A 40 15.958 5.460 6.331 1.00 0.00 H new ATOM 0 HD3 PRO A 40 14.991 6.873 6.702 1.00 0.00 H new ATOM 593 N SER A 41 19.117 8.424 3.537 1.00 0.00 N ATOM 594 CA SER A 41 20.318 8.079 2.786 1.00 0.00 C ATOM 595 C SER A 41 21.367 7.451 3.698 1.00 0.00 C ATOM 596 O SER A 41 21.557 7.882 4.835 1.00 0.00 O ATOM 597 CB SER A 41 20.896 9.323 2.107 1.00 0.00 C ATOM 598 OG SER A 41 21.638 8.975 0.952 1.00 0.00 O ATOM 0 H SER A 41 19.068 9.400 3.829 1.00 0.00 H new ATOM 0 HA SER A 41 20.042 7.352 2.022 1.00 0.00 H new ATOM 0 HB2 SER A 41 20.087 10.000 1.833 1.00 0.00 H new ATOM 0 HB3 SER A 41 21.537 9.859 2.807 1.00 0.00 H new ATOM 0 HG SER A 41 22.595 8.995 1.160 1.00 0.00 H new ATOM 604 N GLY A 42 22.048 6.427 3.190 1.00 0.00 N ATOM 605 CA GLY A 42 23.069 5.755 3.972 1.00 0.00 C ATOM 606 C GLY A 42 24.464 5.987 3.425 1.00 0.00 C ATOM 607 O GLY A 42 25.227 6.805 3.940 1.00 0.00 O ATOM 0 H GLY A 42 21.910 6.052 2.252 1.00 0.00 H new ATOM 0 HA2 GLY A 42 23.023 6.107 5.003 1.00 0.00 H new ATOM 0 HA3 GLY A 42 22.863 4.685 3.991 1.00 0.00 H new ATOM 611 N PRO A 43 24.815 5.255 2.358 1.00 0.00 N ATOM 612 CA PRO A 43 26.129 5.367 1.719 1.00 0.00 C ATOM 613 C PRO A 43 26.308 6.695 0.990 1.00 0.00 C ATOM 614 O PRO A 43 27.427 7.082 0.651 1.00 0.00 O ATOM 615 CB PRO A 43 26.140 4.205 0.723 1.00 0.00 C ATOM 616 CG PRO A 43 24.703 3.947 0.426 1.00 0.00 C ATOM 617 CD PRO A 43 23.956 4.262 1.692 1.00 0.00 C ATOM 0 HA PRO A 43 26.940 5.330 2.446 1.00 0.00 H new ATOM 0 HB2 PRO A 43 26.691 4.464 -0.181 1.00 0.00 H new ATOM 0 HB3 PRO A 43 26.621 3.324 1.148 1.00 0.00 H new ATOM 0 HG2 PRO A 43 24.356 4.572 -0.397 1.00 0.00 H new ATOM 0 HG3 PRO A 43 24.546 2.910 0.128 1.00 0.00 H new ATOM 0 HD2 PRO A 43 22.964 4.664 1.484 1.00 0.00 H new ATOM 0 HD3 PRO A 43 23.817 3.374 2.308 1.00 0.00 H new ATOM 625 N SER A 44 25.200 7.388 0.752 1.00 0.00 N ATOM 626 CA SER A 44 25.234 8.671 0.060 1.00 0.00 C ATOM 627 C SER A 44 24.894 9.812 1.014 1.00 0.00 C ATOM 628 O SER A 44 24.115 9.641 1.951 1.00 0.00 O ATOM 629 CB SER A 44 24.256 8.666 -1.117 1.00 0.00 C ATOM 630 OG SER A 44 24.237 9.924 -1.769 1.00 0.00 O ATOM 0 H SER A 44 24.267 7.083 1.028 1.00 0.00 H new ATOM 0 HA SER A 44 26.245 8.825 -0.318 1.00 0.00 H new ATOM 0 HB2 SER A 44 24.540 7.889 -1.827 1.00 0.00 H new ATOM 0 HB3 SER A 44 23.255 8.422 -0.761 1.00 0.00 H new ATOM 0 HG SER A 44 23.606 9.895 -2.518 1.00 0.00 H new ATOM 636 N SER A 45 25.485 10.977 0.767 1.00 0.00 N ATOM 637 CA SER A 45 25.249 12.146 1.606 1.00 0.00 C ATOM 638 C SER A 45 24.017 12.913 1.134 1.00 0.00 C ATOM 639 O SER A 45 24.119 13.840 0.331 1.00 0.00 O ATOM 640 CB SER A 45 26.472 13.065 1.592 1.00 0.00 C ATOM 641 OG SER A 45 27.491 12.571 2.443 1.00 0.00 O ATOM 0 H SER A 45 26.130 11.136 -0.007 1.00 0.00 H new ATOM 0 HA SER A 45 25.073 11.802 2.625 1.00 0.00 H new ATOM 0 HB2 SER A 45 26.854 13.152 0.575 1.00 0.00 H new ATOM 0 HB3 SER A 45 26.182 14.066 1.910 1.00 0.00 H new ATOM 0 HG SER A 45 28.262 13.175 2.415 1.00 0.00 H new ATOM 647 N GLY A 46 22.853 12.519 1.640 1.00 0.00 N ATOM 648 CA GLY A 46 21.617 13.178 1.260 1.00 0.00 C ATOM 649 C GLY A 46 20.938 13.857 2.433 1.00 0.00 C ATOM 650 O GLY A 46 20.879 15.085 2.462 1.00 0.00 O ATOM 0 H GLY A 46 22.744 11.755 2.307 1.00 0.00 H new ATOM 0 HA2 GLY A 46 21.826 13.918 0.487 1.00 0.00 H new ATOM 0 HA3 GLY A 46 20.937 12.446 0.825 1.00 0.00 H new TER 654 GLY A 46 HETATM 655 ZN ZN A 201 -0.118 -4.139 2.136 1.00 0.00 ZN