USER MOD reduce.3.24.130724 H: found=0, std=0, add=408, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 406 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 20 HIS HD1 : A 20 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 45 HIS HD1 : A 45 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD NoAdj-H: A 48 HIS HD1 : A 48 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Set 1.1: A 13 LYS NZ :NH3+ -108:sc= -6.93! (180deg=-6.01!) USER MOD Set 1.2: A 16 HIS :FLIP no HE2:sc= -13.8! C(o=-22!,f=-21!) 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 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.301 K(o=-0.3,f=-2) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc=-0.00555 K(o=-0.0055,f=-1.3) USER MOD Single : A 33 LYS NZ :NH3+ -144:sc= 0.0577 (180deg=-1.74!) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -1.78! C(o=-1.8!,f=-1.5!) USER MOD Single : A 49 HIS : no HD1:sc= -2.71 X(o=-2.7,f=-2.4!) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 26:sc= 0.0552 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.229 -18.723 -1.970 1.00 0.00 N ATOM 2 CA GLY A 1 -4.012 -18.313 -2.646 1.00 0.00 C ATOM 3 C GLY A 1 -2.771 -18.926 -2.028 1.00 0.00 C ATOM 4 O GLY A 1 -2.743 -20.119 -1.727 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.049 -18.277 -2.430 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.323 -19.757 -2.022 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.189 -18.428 -0.973 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.070 -18.598 -3.696 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.931 -17.226 -2.615 1.00 0.00 H new ATOM 8 N SER A 2 -1.740 -18.108 -1.839 1.00 0.00 N ATOM 9 CA SER A 2 -0.488 -18.578 -1.258 1.00 0.00 C ATOM 10 C SER A 2 -0.293 -18.010 0.144 1.00 0.00 C ATOM 11 O SER A 2 -0.662 -16.868 0.420 1.00 0.00 O ATOM 12 CB SER A 2 0.692 -18.184 -2.149 1.00 0.00 C ATOM 13 OG SER A 2 1.927 -18.490 -1.525 1.00 0.00 O ATOM 0 H SER A 2 -1.747 -17.117 -2.080 1.00 0.00 H new ATOM 0 HA SER A 2 -0.534 -19.665 -1.188 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.623 -18.708 -3.102 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.646 -17.117 -2.368 1.00 0.00 H new ATOM 0 HG SER A 2 2.665 -18.230 -2.115 1.00 0.00 H new ATOM 19 N SER A 3 0.290 -18.815 1.026 1.00 0.00 N ATOM 20 CA SER A 3 0.532 -18.395 2.402 1.00 0.00 C ATOM 21 C SER A 3 1.953 -18.743 2.834 1.00 0.00 C ATOM 22 O SER A 3 2.675 -19.444 2.127 1.00 0.00 O ATOM 23 CB SER A 3 -0.477 -19.056 3.343 1.00 0.00 C ATOM 24 OG SER A 3 -0.572 -18.348 4.567 1.00 0.00 O ATOM 0 H SER A 3 0.604 -19.762 0.813 1.00 0.00 H new ATOM 0 HA SER A 3 0.411 -17.313 2.453 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.455 -19.093 2.864 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.177 -20.086 3.537 1.00 0.00 H new ATOM 0 HG SER A 3 -1.224 -18.789 5.150 1.00 0.00 H new ATOM 30 N GLY A 4 2.347 -18.248 4.004 1.00 0.00 N ATOM 31 CA GLY A 4 3.679 -18.517 4.512 1.00 0.00 C ATOM 32 C GLY A 4 3.926 -17.872 5.861 1.00 0.00 C ATOM 33 O GLY A 4 3.012 -17.753 6.677 1.00 0.00 O ATOM 0 H GLY A 4 1.767 -17.666 4.608 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.822 -19.594 4.596 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.417 -18.153 3.798 1.00 0.00 H new ATOM 37 N SER A 5 5.166 -17.456 6.099 1.00 0.00 N ATOM 38 CA SER A 5 5.532 -16.825 7.362 1.00 0.00 C ATOM 39 C SER A 5 5.702 -15.319 7.187 1.00 0.00 C ATOM 40 O SER A 5 5.647 -14.802 6.071 1.00 0.00 O ATOM 41 CB SER A 5 6.825 -17.435 7.906 1.00 0.00 C ATOM 42 OG SER A 5 7.878 -17.321 6.965 1.00 0.00 O ATOM 0 H SER A 5 5.934 -17.545 5.434 1.00 0.00 H new ATOM 0 HA SER A 5 4.727 -17.003 8.075 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.105 -16.934 8.833 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.662 -18.485 8.148 1.00 0.00 H new ATOM 0 HG SER A 5 8.694 -17.717 7.337 1.00 0.00 H new ATOM 48 N SER A 6 5.908 -14.620 8.299 1.00 0.00 N ATOM 49 CA SER A 6 6.082 -13.172 8.271 1.00 0.00 C ATOM 50 C SER A 6 7.185 -12.739 9.232 1.00 0.00 C ATOM 51 O SER A 6 7.289 -13.250 10.346 1.00 0.00 O ATOM 52 CB SER A 6 4.770 -12.473 8.633 1.00 0.00 C ATOM 53 OG SER A 6 3.895 -12.423 7.520 1.00 0.00 O ATOM 0 H SER A 6 5.958 -15.033 9.230 1.00 0.00 H new ATOM 0 HA SER A 6 6.372 -12.884 7.260 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.288 -13.001 9.455 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.977 -11.462 8.982 1.00 0.00 H new ATOM 0 HG SER A 6 3.063 -11.973 7.778 1.00 0.00 H new ATOM 59 N GLY A 7 8.007 -11.792 8.790 1.00 0.00 N ATOM 60 CA GLY A 7 9.092 -11.305 9.622 1.00 0.00 C ATOM 61 C GLY A 7 10.436 -11.879 9.217 1.00 0.00 C ATOM 62 O GLY A 7 10.924 -12.827 9.833 1.00 0.00 O ATOM 0 H GLY A 7 7.941 -11.354 7.871 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.132 -10.217 9.562 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.890 -11.560 10.663 1.00 0.00 H new ATOM 66 N SER A 8 11.034 -11.306 8.178 1.00 0.00 N ATOM 67 CA SER A 8 12.326 -11.770 7.688 1.00 0.00 C ATOM 68 C SER A 8 13.357 -10.646 7.728 1.00 0.00 C ATOM 69 O SER A 8 13.121 -9.535 7.252 1.00 0.00 O ATOM 70 CB SER A 8 12.192 -12.305 6.261 1.00 0.00 C ATOM 71 OG SER A 8 13.386 -12.944 5.842 1.00 0.00 O ATOM 0 H SER A 8 10.644 -10.519 7.659 1.00 0.00 H new ATOM 0 HA SER A 8 12.666 -12.575 8.339 1.00 0.00 H new ATOM 0 HB2 SER A 8 11.362 -13.009 6.210 1.00 0.00 H new ATOM 0 HB3 SER A 8 11.957 -11.485 5.582 1.00 0.00 H new ATOM 0 HG SER A 8 13.274 -13.279 4.928 1.00 0.00 H new ATOM 77 N PRO A 9 14.530 -10.940 8.309 1.00 0.00 N ATOM 78 CA PRO A 9 15.622 -9.969 8.425 1.00 0.00 C ATOM 79 C PRO A 9 16.259 -9.649 7.077 1.00 0.00 C ATOM 80 O PRO A 9 17.151 -8.807 6.986 1.00 0.00 O ATOM 81 CB PRO A 9 16.628 -10.673 9.338 1.00 0.00 C ATOM 82 CG PRO A 9 16.358 -12.126 9.149 1.00 0.00 C ATOM 83 CD PRO A 9 14.880 -12.244 8.898 1.00 0.00 C ATOM 0 HA PRO A 9 15.275 -9.010 8.810 1.00 0.00 H new ATOM 0 HB2 PRO A 9 17.653 -10.422 9.066 1.00 0.00 H new ATOM 0 HB3 PRO A 9 16.493 -10.377 10.378 1.00 0.00 H new ATOM 0 HG2 PRO A 9 16.929 -12.523 8.310 1.00 0.00 H new ATOM 0 HG3 PRO A 9 16.651 -12.695 10.031 1.00 0.00 H new ATOM 0 HD2 PRO A 9 14.652 -13.066 8.219 1.00 0.00 H new ATOM 0 HD3 PRO A 9 14.329 -12.430 9.820 1.00 0.00 H new ATOM 91 N GLU A 10 15.794 -10.327 6.032 1.00 0.00 N ATOM 92 CA GLU A 10 16.320 -10.115 4.689 1.00 0.00 C ATOM 93 C GLU A 10 15.222 -9.631 3.745 1.00 0.00 C ATOM 94 O GLU A 10 14.375 -10.410 3.310 1.00 0.00 O ATOM 95 CB GLU A 10 16.940 -11.405 4.149 1.00 0.00 C ATOM 96 CG GLU A 10 17.484 -11.275 2.736 1.00 0.00 C ATOM 97 CD GLU A 10 17.780 -12.619 2.099 1.00 0.00 C ATOM 98 OE1 GLU A 10 18.335 -13.495 2.795 1.00 0.00 O ATOM 99 OE2 GLU A 10 17.459 -12.794 0.906 1.00 0.00 O ATOM 0 H GLU A 10 15.055 -11.027 6.090 1.00 0.00 H new ATOM 0 HA GLU A 10 17.091 -9.347 4.746 1.00 0.00 H new ATOM 0 HB2 GLU A 10 17.747 -11.716 4.813 1.00 0.00 H new ATOM 0 HB3 GLU A 10 16.189 -12.195 4.169 1.00 0.00 H new ATOM 0 HG2 GLU A 10 16.763 -10.737 2.121 1.00 0.00 H new ATOM 0 HG3 GLU A 10 18.395 -10.678 2.755 1.00 0.00 H new ATOM 106 N GLY A 11 15.245 -8.339 3.433 1.00 0.00 N ATOM 107 CA GLY A 11 14.247 -7.773 2.544 1.00 0.00 C ATOM 108 C GLY A 11 13.900 -6.341 2.898 1.00 0.00 C ATOM 109 O GLY A 11 14.155 -5.893 4.016 1.00 0.00 O ATOM 0 H GLY A 11 15.937 -7.674 3.780 1.00 0.00 H new ATOM 0 HA2 GLY A 11 14.615 -7.811 1.519 1.00 0.00 H new ATOM 0 HA3 GLY A 11 13.344 -8.382 2.582 1.00 0.00 H new ATOM 113 N GLN A 12 13.320 -5.620 1.944 1.00 0.00 N ATOM 114 CA GLN A 12 12.940 -4.229 2.161 1.00 0.00 C ATOM 115 C GLN A 12 11.452 -4.114 2.476 1.00 0.00 C ATOM 116 O GLN A 12 10.610 -4.184 1.581 1.00 0.00 O ATOM 117 CB GLN A 12 13.280 -3.388 0.930 1.00 0.00 C ATOM 118 CG GLN A 12 14.771 -3.302 0.644 1.00 0.00 C ATOM 119 CD GLN A 12 15.262 -4.435 -0.235 1.00 0.00 C ATOM 120 OE1 GLN A 12 15.566 -5.525 0.249 1.00 0.00 O ATOM 121 NE2 GLN A 12 15.343 -4.182 -1.536 1.00 0.00 N ATOM 0 H GLN A 12 13.103 -5.976 1.013 1.00 0.00 H new ATOM 0 HA GLN A 12 13.503 -3.853 3.015 1.00 0.00 H new ATOM 0 HB2 GLN A 12 12.776 -3.811 0.061 1.00 0.00 H new ATOM 0 HB3 GLN A 12 12.886 -2.381 1.068 1.00 0.00 H new ATOM 0 HG2 GLN A 12 14.990 -2.350 0.160 1.00 0.00 H new ATOM 0 HG3 GLN A 12 15.319 -3.314 1.586 1.00 0.00 H new ATOM 0 HE21 GLN A 12 15.081 -3.264 -1.894 1.00 0.00 H new ATOM 0 HE22 GLN A 12 15.668 -4.906 -2.177 1.00 0.00 H new ATOM 130 N LYS A 13 11.135 -3.936 3.754 1.00 0.00 N ATOM 131 CA LYS A 13 9.749 -3.809 4.188 1.00 0.00 C ATOM 132 C LYS A 13 9.255 -2.376 4.021 1.00 0.00 C ATOM 133 O LYS A 13 9.703 -1.468 4.721 1.00 0.00 O ATOM 134 CB LYS A 13 9.610 -4.240 5.650 1.00 0.00 C ATOM 135 CG LYS A 13 9.810 -5.730 5.867 1.00 0.00 C ATOM 136 CD LYS A 13 8.573 -6.521 5.479 1.00 0.00 C ATOM 137 CE LYS A 13 8.680 -7.065 4.062 1.00 0.00 C ATOM 138 NZ LYS A 13 7.822 -6.306 3.110 1.00 0.00 N ATOM 0 H LYS A 13 11.820 -3.876 4.508 1.00 0.00 H new ATOM 0 HA LYS A 13 9.138 -4.460 3.563 1.00 0.00 H new ATOM 0 HB2 LYS A 13 10.336 -3.693 6.252 1.00 0.00 H new ATOM 0 HB3 LYS A 13 8.621 -3.959 6.010 1.00 0.00 H new ATOM 0 HG2 LYS A 13 10.661 -6.073 5.279 1.00 0.00 H new ATOM 0 HG3 LYS A 13 10.049 -5.917 6.914 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.434 -7.346 6.177 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.692 -5.884 5.560 1.00 0.00 H new ATOM 0 HE2 LYS A 13 9.718 -7.018 3.732 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.390 -8.116 4.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.009 -6.892 2.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.482 -5.436 3.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.375 -6.060 2.265 1.00 0.00 H new ATOM 152 N VAL A 14 8.328 -2.179 3.088 1.00 0.00 N ATOM 153 CA VAL A 14 7.771 -0.857 2.831 1.00 0.00 C ATOM 154 C VAL A 14 6.261 -0.925 2.634 1.00 0.00 C ATOM 155 O VAL A 14 5.780 -1.312 1.569 1.00 0.00 O ATOM 156 CB VAL A 14 8.411 -0.211 1.587 1.00 0.00 C ATOM 157 CG1 VAL A 14 8.373 -1.171 0.408 1.00 0.00 C ATOM 158 CG2 VAL A 14 7.709 1.095 1.245 1.00 0.00 C ATOM 0 H VAL A 14 7.947 -2.919 2.498 1.00 0.00 H new ATOM 0 HA VAL A 14 7.993 -0.245 3.705 1.00 0.00 H new ATOM 0 HB VAL A 14 9.455 0.011 1.810 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.829 -0.698 -0.461 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.924 -2.077 0.659 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.338 -1.427 0.180 1.00 0.00 H new ATOM 0 HG21 VAL A 14 8.174 1.538 0.364 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.656 0.900 1.041 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.794 1.784 2.085 1.00 0.00 H new ATOM 168 N ASP A 15 5.518 -0.547 3.668 1.00 0.00 N ATOM 169 CA ASP A 15 4.061 -0.564 3.610 1.00 0.00 C ATOM 170 C ASP A 15 3.557 -1.863 2.990 1.00 0.00 C ATOM 171 O ASP A 15 2.530 -1.882 2.310 1.00 0.00 O ATOM 172 CB ASP A 15 3.548 0.632 2.806 1.00 0.00 C ATOM 173 CG ASP A 15 3.670 1.937 3.567 1.00 0.00 C ATOM 174 OD1 ASP A 15 2.834 2.182 4.462 1.00 0.00 O ATOM 175 OD2 ASP A 15 4.601 2.715 3.268 1.00 0.00 O ATOM 0 H ASP A 15 5.901 -0.225 4.557 1.00 0.00 H new ATOM 0 HA ASP A 15 3.680 -0.497 4.629 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.107 0.705 1.873 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.504 0.466 2.540 1.00 0.00 H new ATOM 180 N HIS A 16 4.286 -2.948 3.228 1.00 0.00 N ATOM 181 CA HIS A 16 3.913 -4.253 2.693 1.00 0.00 C ATOM 182 C HIS A 16 2.741 -4.844 3.470 1.00 0.00 C ATOM 183 O HIS A 16 2.776 -4.928 4.698 1.00 0.00 O ATOM 184 CB HIS A 16 5.106 -5.208 2.741 1.00 0.00 C ATOM 185 CG HIS A 16 5.994 -5.119 1.538 1.00 0.00 C ATOM 186 ND1 HIS A 16 6.447 -6.080 0.700 1.00 0.00 N flip ATOM 187 CD2 HIS A 16 6.523 -3.932 1.079 1.00 0.00 C flip ATOM 188 CE1 HIS A 16 7.232 -5.462 -0.242 1.00 0.00 C flip ATOM 189 NE2 HIS A 16 7.261 -4.166 0.009 1.00 0.00 N flip ATOM 0 H HIS A 16 5.139 -2.950 3.788 1.00 0.00 H new ATOM 0 HA HIS A 16 3.607 -4.119 1.655 1.00 0.00 H new ATOM 0 HB2 HIS A 16 5.695 -4.996 3.633 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.739 -6.230 2.837 1.00 0.00 H new ATOM 0 HD1 HIS A 16 6.243 -7.078 0.757 1.00 0.00 H new ATOM 0 HD2 HIS A 16 6.360 -2.962 1.525 1.00 0.00 H new ATOM 0 HE1 HIS A 16 7.743 -5.956 -1.056 1.00 0.00 H new ATOM 198 N CYS A 17 1.703 -5.252 2.747 1.00 0.00 N ATOM 199 CA CYS A 17 0.520 -5.834 3.368 1.00 0.00 C ATOM 200 C CYS A 17 0.891 -7.049 4.214 1.00 0.00 C ATOM 201 O CYS A 17 1.513 -7.992 3.726 1.00 0.00 O ATOM 202 CB CYS A 17 -0.497 -6.237 2.298 1.00 0.00 C ATOM 203 SG CYS A 17 -2.093 -6.806 2.966 1.00 0.00 S ATOM 0 H CYS A 17 1.658 -5.190 1.730 1.00 0.00 H new ATOM 0 HA CYS A 17 0.075 -5.081 4.019 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.673 -5.386 1.641 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.068 -7.030 1.685 1.00 0.00 H new ATOM 208 N ALA A 18 0.505 -7.017 5.486 1.00 0.00 N ATOM 209 CA ALA A 18 0.795 -8.115 6.400 1.00 0.00 C ATOM 210 C ALA A 18 -0.077 -9.328 6.095 1.00 0.00 C ATOM 211 O ALA A 18 -0.017 -10.339 6.794 1.00 0.00 O ATOM 212 CB ALA A 18 0.597 -7.669 7.841 1.00 0.00 C ATOM 0 H ALA A 18 -0.009 -6.243 5.906 1.00 0.00 H new ATOM 0 HA ALA A 18 1.837 -8.405 6.261 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.817 -8.499 8.512 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.267 -6.838 8.060 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.435 -7.350 7.985 1.00 0.00 H new ATOM 218 N ARG A 19 -0.888 -9.220 5.047 1.00 0.00 N ATOM 219 CA ARG A 19 -1.774 -10.307 4.651 1.00 0.00 C ATOM 220 C ARG A 19 -1.352 -10.890 3.305 1.00 0.00 C ATOM 221 O ARG A 19 -1.421 -12.101 3.092 1.00 0.00 O ATOM 222 CB ARG A 19 -3.220 -9.813 4.574 1.00 0.00 C ATOM 223 CG ARG A 19 -4.185 -10.841 4.005 1.00 0.00 C ATOM 224 CD ARG A 19 -5.626 -10.366 4.106 1.00 0.00 C ATOM 225 NE ARG A 19 -6.573 -11.477 4.055 1.00 0.00 N ATOM 226 CZ ARG A 19 -6.945 -12.174 5.123 1.00 0.00 C ATOM 227 NH1 ARG A 19 -6.454 -11.876 6.318 1.00 0.00 N ATOM 228 NH2 ARG A 19 -7.812 -13.171 4.996 1.00 0.00 N ATOM 0 H ARG A 19 -0.949 -8.390 4.457 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.705 -11.091 5.405 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.552 -9.529 5.573 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.256 -8.914 3.959 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.937 -11.036 2.962 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.073 -11.783 4.541 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.762 -9.816 5.037 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.837 -9.672 3.292 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.970 -11.731 3.151 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.789 -11.110 6.419 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.742 -12.413 7.136 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.193 -13.402 4.078 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.098 -13.706 5.816 1.00 0.00 H new ATOM 242 N HIS A 20 -0.916 -10.020 2.400 1.00 0.00 N ATOM 243 CA HIS A 20 -0.483 -10.447 1.075 1.00 0.00 C ATOM 244 C HIS A 20 0.989 -10.114 0.850 1.00 0.00 C ATOM 245 O HIS A 20 1.672 -10.771 0.065 1.00 0.00 O ATOM 246 CB HIS A 20 -1.339 -9.783 -0.004 1.00 0.00 C ATOM 247 CG HIS A 20 -2.805 -10.051 0.145 1.00 0.00 C ATOM 248 ND1 HIS A 20 -3.700 -9.105 0.598 1.00 0.00 N ATOM 249 CD2 HIS A 20 -3.531 -11.166 -0.103 1.00 0.00 C ATOM 250 CE1 HIS A 20 -4.913 -9.627 0.624 1.00 0.00 C ATOM 251 NE2 HIS A 20 -4.838 -10.877 0.203 1.00 0.00 N ATOM 0 H HIS A 20 -0.853 -9.015 2.560 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.606 -11.528 1.011 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.170 -8.706 0.022 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -1.012 -10.134 -0.983 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -3.153 -12.108 -0.473 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.813 -9.118 0.936 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -5.623 -11.522 0.119 1.00 0.00 H new ATOM 259 N GLY A 21 1.471 -9.087 1.544 1.00 0.00 N ATOM 260 CA GLY A 21 2.859 -8.684 1.405 1.00 0.00 C ATOM 261 C GLY A 21 3.060 -7.675 0.292 1.00 0.00 C ATOM 262 O GLY A 21 4.111 -7.040 0.205 1.00 0.00 O ATOM 0 H GLY A 21 0.926 -8.527 2.199 1.00 0.00 H new ATOM 0 HA2 GLY A 21 3.206 -8.257 2.346 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.472 -9.564 1.209 1.00 0.00 H new ATOM 266 N GLU A 22 2.052 -7.528 -0.562 1.00 0.00 N ATOM 267 CA GLU A 22 2.126 -6.591 -1.676 1.00 0.00 C ATOM 268 C GLU A 22 2.270 -5.158 -1.173 1.00 0.00 C ATOM 269 O GLU A 22 1.636 -4.764 -0.193 1.00 0.00 O ATOM 270 CB GLU A 22 0.880 -6.711 -2.556 1.00 0.00 C ATOM 271 CG GLU A 22 0.999 -7.772 -3.637 1.00 0.00 C ATOM 272 CD GLU A 22 2.385 -7.828 -4.250 1.00 0.00 C ATOM 273 OE1 GLU A 22 2.887 -6.769 -4.681 1.00 0.00 O ATOM 274 OE2 GLU A 22 2.967 -8.932 -4.299 1.00 0.00 O ATOM 0 H GLU A 22 1.175 -8.046 -0.503 1.00 0.00 H new ATOM 0 HA GLU A 22 3.006 -6.840 -2.269 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.021 -6.941 -1.926 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.682 -5.747 -3.025 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.754 -8.746 -3.213 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.267 -7.571 -4.420 1.00 0.00 H new ATOM 281 N LYS A 23 3.110 -4.381 -1.849 1.00 0.00 N ATOM 282 CA LYS A 23 3.339 -2.991 -1.473 1.00 0.00 C ATOM 283 C LYS A 23 2.042 -2.190 -1.537 1.00 0.00 C ATOM 284 O LYS A 23 1.368 -2.162 -2.567 1.00 0.00 O ATOM 285 CB LYS A 23 4.388 -2.359 -2.390 1.00 0.00 C ATOM 286 CG LYS A 23 5.812 -2.521 -1.889 1.00 0.00 C ATOM 287 CD LYS A 23 6.707 -1.395 -2.378 1.00 0.00 C ATOM 288 CE LYS A 23 6.901 -1.452 -3.885 1.00 0.00 C ATOM 289 NZ LYS A 23 8.212 -0.877 -4.298 1.00 0.00 N ATOM 0 H LYS A 23 3.644 -4.691 -2.661 1.00 0.00 H new ATOM 0 HA LYS A 23 3.706 -2.974 -0.447 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.308 -2.805 -3.381 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.169 -1.297 -2.500 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.815 -2.542 -0.799 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.211 -3.477 -2.227 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.270 -0.435 -2.102 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.676 -1.458 -1.883 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.837 -2.487 -4.221 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.095 -0.907 -4.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.306 -0.935 -5.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.264 0.118 -4.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.983 -1.413 -3.850 1.00 0.00 H new ATOM 303 N LEU A 24 1.700 -1.537 -0.431 1.00 0.00 N ATOM 304 CA LEU A 24 0.485 -0.733 -0.363 1.00 0.00 C ATOM 305 C LEU A 24 0.696 0.630 -1.015 1.00 0.00 C ATOM 306 O LEU A 24 1.303 1.525 -0.425 1.00 0.00 O ATOM 307 CB LEU A 24 0.051 -0.553 1.093 1.00 0.00 C ATOM 308 CG LEU A 24 -0.212 -1.838 1.879 1.00 0.00 C ATOM 309 CD1 LEU A 24 -0.151 -1.570 3.375 1.00 0.00 C ATOM 310 CD2 LEU A 24 -1.559 -2.431 1.496 1.00 0.00 C ATOM 0 H LEU A 24 2.247 -1.549 0.430 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.300 -1.258 -0.908 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.822 0.016 1.613 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.856 0.051 1.109 1.00 0.00 H new ATOM 0 HG LEU A 24 0.565 -2.560 1.628 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.341 -2.496 3.918 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.837 -1.191 3.637 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.906 -0.831 3.643 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.729 -3.345 2.065 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.349 -1.713 1.717 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.566 -2.661 0.430 1.00 0.00 H new ATOM 322 N LEU A 25 0.190 0.781 -2.234 1.00 0.00 N ATOM 323 CA LEU A 25 0.321 2.036 -2.966 1.00 0.00 C ATOM 324 C LEU A 25 -1.048 2.647 -3.247 1.00 0.00 C ATOM 325 O LEU A 25 -1.151 3.717 -3.850 1.00 0.00 O ATOM 326 CB LEU A 25 1.069 1.807 -4.280 1.00 0.00 C ATOM 327 CG LEU A 25 2.401 1.062 -4.173 1.00 0.00 C ATOM 328 CD1 LEU A 25 2.878 0.622 -5.549 1.00 0.00 C ATOM 329 CD2 LEU A 25 3.447 1.936 -3.497 1.00 0.00 C ATOM 0 H LEU A 25 -0.315 0.050 -2.736 1.00 0.00 H new ATOM 0 HA LEU A 25 0.889 2.731 -2.348 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.417 1.251 -4.954 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.254 2.776 -4.743 1.00 0.00 H new ATOM 0 HG LEU A 25 2.251 0.172 -3.562 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.827 0.094 -5.454 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.137 -0.041 -5.996 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.012 1.497 -6.185 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.388 1.390 -3.429 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.595 2.844 -4.081 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.108 2.201 -2.495 1.00 0.00 H new ATOM 341 N LEU A 26 -2.098 1.963 -2.806 1.00 0.00 N ATOM 342 CA LEU A 26 -3.462 2.440 -3.008 1.00 0.00 C ATOM 343 C LEU A 26 -4.101 2.839 -1.682 1.00 0.00 C ATOM 344 O LEU A 26 -3.839 2.228 -0.645 1.00 0.00 O ATOM 345 CB LEU A 26 -4.305 1.360 -3.689 1.00 0.00 C ATOM 346 CG LEU A 26 -3.718 0.756 -4.965 1.00 0.00 C ATOM 347 CD1 LEU A 26 -4.373 -0.582 -5.273 1.00 0.00 C ATOM 348 CD2 LEU A 26 -3.884 1.715 -6.135 1.00 0.00 C ATOM 0 H LEU A 26 -2.031 1.076 -2.306 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.422 3.320 -3.650 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.474 0.555 -2.974 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.280 1.785 -3.927 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.653 0.588 -4.807 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.942 -0.997 -6.184 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.202 -1.270 -4.445 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.445 -0.439 -5.410 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -3.460 1.268 -7.035 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.944 1.915 -6.294 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.367 2.649 -5.916 1.00 0.00 H new ATOM 360 N PHE A 27 -4.943 3.866 -1.722 1.00 0.00 N ATOM 361 CA PHE A 27 -5.621 4.347 -0.524 1.00 0.00 C ATOM 362 C PHE A 27 -7.135 4.222 -0.669 1.00 0.00 C ATOM 363 O PHE A 27 -7.745 4.876 -1.516 1.00 0.00 O ATOM 364 CB PHE A 27 -5.242 5.803 -0.247 1.00 0.00 C ATOM 365 CG PHE A 27 -5.689 6.292 1.101 1.00 0.00 C ATOM 366 CD1 PHE A 27 -6.997 6.700 1.306 1.00 0.00 C ATOM 367 CD2 PHE A 27 -4.801 6.345 2.163 1.00 0.00 C ATOM 368 CE1 PHE A 27 -7.412 7.150 2.545 1.00 0.00 C ATOM 369 CE2 PHE A 27 -5.210 6.795 3.404 1.00 0.00 C ATOM 370 CZ PHE A 27 -6.516 7.199 3.595 1.00 0.00 C ATOM 0 H PHE A 27 -5.172 4.382 -2.572 1.00 0.00 H new ATOM 0 HA PHE A 27 -5.302 3.730 0.316 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -4.160 5.909 -0.323 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -5.679 6.437 -1.018 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -7.701 6.666 0.488 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -3.778 6.031 2.019 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -8.435 7.463 2.692 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -4.508 6.831 4.224 1.00 0.00 H new ATOM 0 HZ PHE A 27 -6.837 7.553 4.564 1.00 0.00 H new ATOM 380 N CYS A 28 -7.736 3.378 0.163 1.00 0.00 N ATOM 381 CA CYS A 28 -9.178 3.166 0.128 1.00 0.00 C ATOM 382 C CYS A 28 -9.914 4.323 0.796 1.00 0.00 C ATOM 383 O CYS A 28 -9.517 4.792 1.862 1.00 0.00 O ATOM 384 CB CYS A 28 -9.537 1.850 0.822 1.00 0.00 C ATOM 385 SG CYS A 28 -11.045 1.057 0.176 1.00 0.00 S ATOM 0 H CYS A 28 -7.246 2.830 0.870 1.00 0.00 H new ATOM 0 HA CYS A 28 -9.488 3.116 -0.916 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.702 1.157 0.718 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -9.666 2.037 1.888 1.00 0.00 H new ATOM 390 N GLN A 29 -10.989 4.778 0.160 1.00 0.00 N ATOM 391 CA GLN A 29 -11.781 5.881 0.692 1.00 0.00 C ATOM 392 C GLN A 29 -12.918 5.363 1.567 1.00 0.00 C ATOM 393 O GLN A 29 -13.236 5.951 2.600 1.00 0.00 O ATOM 394 CB GLN A 29 -12.345 6.729 -0.449 1.00 0.00 C ATOM 395 CG GLN A 29 -11.343 7.714 -1.028 1.00 0.00 C ATOM 396 CD GLN A 29 -11.273 9.007 -0.239 1.00 0.00 C ATOM 397 OE1 GLN A 29 -11.875 9.130 0.828 1.00 0.00 O ATOM 398 NE2 GLN A 29 -10.534 9.979 -0.761 1.00 0.00 N ATOM 0 H GLN A 29 -11.331 4.400 -0.724 1.00 0.00 H new ATOM 0 HA GLN A 29 -11.128 6.500 1.307 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.693 6.069 -1.243 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -13.214 7.278 -0.087 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.356 7.252 -1.049 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.613 7.937 -2.060 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.052 9.833 -1.648 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.448 10.872 -0.275 1.00 0.00 H new ATOM 407 N GLU A 30 -13.527 4.259 1.145 1.00 0.00 N ATOM 408 CA GLU A 30 -14.629 3.663 1.890 1.00 0.00 C ATOM 409 C GLU A 30 -14.186 3.268 3.295 1.00 0.00 C ATOM 410 O GLU A 30 -14.932 3.426 4.261 1.00 0.00 O ATOM 411 CB GLU A 30 -15.170 2.437 1.150 1.00 0.00 C ATOM 412 CG GLU A 30 -16.068 2.783 -0.026 1.00 0.00 C ATOM 413 CD GLU A 30 -17.356 3.459 0.402 1.00 0.00 C ATOM 414 OE1 GLU A 30 -18.145 2.825 1.132 1.00 0.00 O ATOM 415 OE2 GLU A 30 -17.573 4.624 0.006 1.00 0.00 O ATOM 0 H GLU A 30 -13.276 3.760 0.292 1.00 0.00 H new ATOM 0 HA GLU A 30 -15.421 4.407 1.974 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -14.331 1.840 0.792 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -15.727 1.816 1.852 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -15.528 3.438 -0.710 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -16.305 1.873 -0.577 1.00 0.00 H new ATOM 422 N ASP A 31 -12.966 2.752 3.401 1.00 0.00 N ATOM 423 CA ASP A 31 -12.421 2.335 4.688 1.00 0.00 C ATOM 424 C ASP A 31 -11.386 3.336 5.191 1.00 0.00 C ATOM 425 O ASP A 31 -11.097 3.399 6.385 1.00 0.00 O ATOM 426 CB ASP A 31 -11.791 0.946 4.572 1.00 0.00 C ATOM 427 CG ASP A 31 -12.801 -0.118 4.191 1.00 0.00 C ATOM 428 OD1 ASP A 31 -13.419 -0.704 5.104 1.00 0.00 O ATOM 429 OD2 ASP A 31 -12.974 -0.366 2.979 1.00 0.00 O ATOM 0 H ASP A 31 -12.336 2.613 2.611 1.00 0.00 H new ATOM 0 HA ASP A 31 -13.240 2.296 5.406 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.996 0.972 3.826 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -11.328 0.680 5.522 1.00 0.00 H new ATOM 434 N GLY A 32 -10.829 4.117 4.270 1.00 0.00 N ATOM 435 CA GLY A 32 -9.832 5.104 4.639 1.00 0.00 C ATOM 436 C GLY A 32 -8.508 4.474 5.026 1.00 0.00 C ATOM 437 O GLY A 32 -7.770 5.017 5.848 1.00 0.00 O ATOM 0 H GLY A 32 -11.051 4.083 3.275 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.676 5.787 3.804 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.205 5.699 5.473 1.00 0.00 H new ATOM 441 N LYS A 33 -8.207 3.323 4.434 1.00 0.00 N ATOM 442 CA LYS A 33 -6.964 2.617 4.721 1.00 0.00 C ATOM 443 C LYS A 33 -6.289 2.158 3.433 1.00 0.00 C ATOM 444 O LYS A 33 -6.957 1.850 2.446 1.00 0.00 O ATOM 445 CB LYS A 33 -7.235 1.412 5.625 1.00 0.00 C ATOM 446 CG LYS A 33 -8.389 0.544 5.152 1.00 0.00 C ATOM 447 CD LYS A 33 -7.905 -0.592 4.266 1.00 0.00 C ATOM 448 CE LYS A 33 -7.205 -1.672 5.077 1.00 0.00 C ATOM 449 NZ LYS A 33 -5.732 -1.463 5.124 1.00 0.00 N ATOM 0 H LYS A 33 -8.807 2.859 3.752 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.294 3.306 5.235 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.333 0.802 5.684 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.447 1.766 6.634 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.915 0.135 6.014 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -9.104 1.156 4.603 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -8.752 -1.026 3.734 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -7.222 -0.201 3.512 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -7.603 -1.680 6.092 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.420 -2.649 4.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.250 -2.384 5.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.435 -0.899 4.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.481 -0.960 5.999 1.00 0.00 H new ATOM 463 N VAL A 34 -4.961 2.114 3.450 1.00 0.00 N ATOM 464 CA VAL A 34 -4.195 1.689 2.283 1.00 0.00 C ATOM 465 C VAL A 34 -4.317 0.186 2.064 1.00 0.00 C ATOM 466 O VAL A 34 -4.173 -0.602 2.999 1.00 0.00 O ATOM 467 CB VAL A 34 -2.707 2.058 2.425 1.00 0.00 C ATOM 468 CG1 VAL A 34 -2.468 3.495 1.989 1.00 0.00 C ATOM 469 CG2 VAL A 34 -2.238 1.842 3.856 1.00 0.00 C ATOM 0 H VAL A 34 -4.393 2.367 4.258 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.611 2.213 1.422 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.126 1.405 1.774 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.411 3.737 2.097 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.763 3.613 0.946 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -3.059 4.167 2.611 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.184 2.108 3.938 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.823 2.468 4.529 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.370 0.795 4.128 1.00 0.00 H new ATOM 479 N ILE A 35 -4.581 -0.206 0.822 1.00 0.00 N ATOM 480 CA ILE A 35 -4.720 -1.616 0.479 1.00 0.00 C ATOM 481 C ILE A 35 -3.903 -1.963 -0.761 1.00 0.00 C ATOM 482 O ILE A 35 -3.637 -1.105 -1.603 1.00 0.00 O ATOM 483 CB ILE A 35 -6.193 -1.992 0.231 1.00 0.00 C ATOM 484 CG1 ILE A 35 -6.733 -1.250 -0.993 1.00 0.00 C ATOM 485 CG2 ILE A 35 -7.033 -1.680 1.461 1.00 0.00 C ATOM 486 CD1 ILE A 35 -8.085 -1.748 -1.453 1.00 0.00 C ATOM 0 H ILE A 35 -4.703 0.433 0.036 1.00 0.00 H new ATOM 0 HA ILE A 35 -4.346 -2.186 1.329 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.252 -3.063 0.037 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.806 -0.187 -0.761 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -6.020 -1.349 -1.812 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.071 -1.951 1.271 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -6.659 -2.250 2.311 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.971 -0.615 1.683 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -8.406 -1.177 -2.324 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -8.014 -2.803 -1.717 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -8.811 -1.623 -0.650 1.00 0.00 H new ATOM 498 N CYS A 36 -3.509 -3.228 -0.868 1.00 0.00 N ATOM 499 CA CYS A 36 -2.723 -3.691 -2.005 1.00 0.00 C ATOM 500 C CYS A 36 -3.616 -4.357 -3.048 1.00 0.00 C ATOM 501 O CYS A 36 -4.821 -4.507 -2.843 1.00 0.00 O ATOM 502 CB CYS A 36 -1.644 -4.671 -1.541 1.00 0.00 C ATOM 503 SG CYS A 36 -2.295 -6.152 -0.704 1.00 0.00 S ATOM 0 H CYS A 36 -3.722 -3.951 -0.180 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.245 -2.824 -2.461 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.057 -4.983 -2.404 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.965 -4.153 -0.864 1.00 0.00 H new ATOM 508 N TRP A 37 -3.017 -4.753 -4.165 1.00 0.00 N ATOM 509 CA TRP A 37 -3.757 -5.403 -5.240 1.00 0.00 C ATOM 510 C TRP A 37 -4.646 -6.515 -4.694 1.00 0.00 C ATOM 511 O TRP A 37 -5.869 -6.476 -4.842 1.00 0.00 O ATOM 512 CB TRP A 37 -2.792 -5.971 -6.281 1.00 0.00 C ATOM 513 CG TRP A 37 -1.456 -5.292 -6.285 1.00 0.00 C ATOM 514 CD1 TRP A 37 -0.230 -5.894 -6.286 1.00 0.00 C ATOM 515 CD2 TRP A 37 -1.212 -3.881 -6.287 1.00 0.00 C ATOM 516 NE1 TRP A 37 0.761 -4.942 -6.288 1.00 0.00 N ATOM 517 CE2 TRP A 37 0.185 -3.700 -6.289 1.00 0.00 C ATOM 518 CE3 TRP A 37 -2.037 -2.753 -6.288 1.00 0.00 C ATOM 519 CZ2 TRP A 37 0.772 -2.437 -6.292 1.00 0.00 C ATOM 520 CZ3 TRP A 37 -1.454 -1.501 -6.290 1.00 0.00 C ATOM 521 CH2 TRP A 37 -0.061 -1.350 -6.293 1.00 0.00 C ATOM 0 H TRP A 37 -2.021 -4.635 -4.350 1.00 0.00 H new ATOM 0 HA TRP A 37 -4.392 -4.654 -5.714 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -2.650 -7.035 -6.092 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -3.241 -5.880 -7.270 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -0.064 -6.961 -6.285 1.00 0.00 H new ATOM 0 HE1 TRP A 37 1.763 -5.130 -6.289 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -3.112 -2.858 -6.287 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 1.846 -2.319 -6.293 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -2.083 -0.623 -6.289 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.364 -0.357 -6.296 1.00 0.00 H new ATOM 532 N LEU A 38 -4.027 -7.506 -4.061 1.00 0.00 N ATOM 533 CA LEU A 38 -4.763 -8.629 -3.492 1.00 0.00 C ATOM 534 C LEU A 38 -5.988 -8.144 -2.724 1.00 0.00 C ATOM 535 O LEU A 38 -7.070 -8.722 -2.832 1.00 0.00 O ATOM 536 CB LEU A 38 -3.856 -9.442 -2.567 1.00 0.00 C ATOM 537 CG LEU A 38 -2.863 -10.380 -3.254 1.00 0.00 C ATOM 538 CD1 LEU A 38 -3.586 -11.311 -4.215 1.00 0.00 C ATOM 539 CD2 LEU A 38 -1.794 -9.582 -3.986 1.00 0.00 C ATOM 0 H LEU A 38 -3.017 -7.554 -3.929 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.099 -9.264 -4.312 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.296 -8.749 -1.940 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -4.485 -10.035 -1.903 1.00 0.00 H new ATOM 0 HG LEU A 38 -2.376 -10.986 -2.489 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -2.863 -11.971 -4.695 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -4.314 -11.908 -3.665 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -4.100 -10.722 -4.975 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -1.096 -10.266 -4.469 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -2.264 -8.951 -4.740 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.255 -8.957 -3.274 1.00 0.00 H new ATOM 551 N CYS A 39 -5.812 -7.078 -1.952 1.00 0.00 N ATOM 552 CA CYS A 39 -6.903 -6.513 -1.167 1.00 0.00 C ATOM 553 C CYS A 39 -7.964 -5.896 -2.075 1.00 0.00 C ATOM 554 O CYS A 39 -9.130 -6.286 -2.035 1.00 0.00 O ATOM 555 CB CYS A 39 -6.369 -5.456 -0.198 1.00 0.00 C ATOM 556 SG CYS A 39 -5.476 -6.144 1.233 1.00 0.00 S ATOM 0 H CYS A 39 -4.923 -6.587 -1.853 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.362 -7.320 -0.596 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.703 -4.785 -0.740 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.203 -4.854 0.163 1.00 0.00 H new ATOM 561 N GLU A 40 -7.548 -4.933 -2.891 1.00 0.00 N ATOM 562 CA GLU A 40 -8.463 -4.262 -3.808 1.00 0.00 C ATOM 563 C GLU A 40 -9.309 -5.277 -4.571 1.00 0.00 C ATOM 564 O GLU A 40 -10.511 -5.087 -4.753 1.00 0.00 O ATOM 565 CB GLU A 40 -7.683 -3.388 -4.792 1.00 0.00 C ATOM 566 CG GLU A 40 -8.547 -2.786 -5.888 1.00 0.00 C ATOM 567 CD GLU A 40 -7.743 -1.977 -6.887 1.00 0.00 C ATOM 568 OE1 GLU A 40 -6.605 -2.384 -7.201 1.00 0.00 O ATOM 569 OE2 GLU A 40 -8.252 -0.937 -7.354 1.00 0.00 O ATOM 0 H GLU A 40 -6.585 -4.600 -2.936 1.00 0.00 H new ATOM 0 HA GLU A 40 -9.128 -3.630 -3.220 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.195 -2.583 -4.242 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.894 -3.985 -5.249 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -9.072 -3.585 -6.412 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -9.307 -2.148 -5.437 1.00 0.00 H new ATOM 576 N ARG A 41 -8.671 -6.355 -5.016 1.00 0.00 N ATOM 577 CA ARG A 41 -9.363 -7.399 -5.762 1.00 0.00 C ATOM 578 C ARG A 41 -10.170 -8.292 -4.824 1.00 0.00 C ATOM 579 O ARG A 41 -11.067 -9.015 -5.258 1.00 0.00 O ATOM 580 CB ARG A 41 -8.360 -8.243 -6.550 1.00 0.00 C ATOM 581 CG ARG A 41 -7.597 -9.240 -5.693 1.00 0.00 C ATOM 582 CD ARG A 41 -7.033 -10.378 -6.530 1.00 0.00 C ATOM 583 NE ARG A 41 -6.927 -11.618 -5.766 1.00 0.00 N ATOM 584 CZ ARG A 41 -6.959 -12.826 -6.319 1.00 0.00 C ATOM 585 NH1 ARG A 41 -7.093 -12.955 -7.631 1.00 0.00 N ATOM 586 NH2 ARG A 41 -6.857 -13.908 -5.557 1.00 0.00 N ATOM 0 H ARG A 41 -7.676 -6.528 -4.873 1.00 0.00 H new ATOM 0 HA ARG A 41 -10.049 -6.919 -6.459 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -8.890 -8.782 -7.335 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.648 -7.580 -7.043 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -6.784 -8.730 -5.176 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -8.259 -9.644 -4.927 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -7.672 -10.541 -7.398 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -6.049 -10.098 -6.906 1.00 0.00 H new ATOM 0 HE ARG A 41 -6.823 -11.553 -4.753 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -7.172 -12.126 -8.220 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -7.117 -13.884 -8.052 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -6.754 -13.812 -4.547 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -6.882 -14.835 -5.982 1.00 0.00 H new ATOM 600 N SER A 42 -9.845 -8.237 -3.536 1.00 0.00 N ATOM 601 CA SER A 42 -10.537 -9.044 -2.538 1.00 0.00 C ATOM 602 C SER A 42 -11.954 -8.527 -2.308 1.00 0.00 C ATOM 603 O SER A 42 -12.172 -7.323 -2.175 1.00 0.00 O ATOM 604 CB SER A 42 -9.760 -9.038 -1.220 1.00 0.00 C ATOM 605 OG SER A 42 -10.168 -10.107 -0.383 1.00 0.00 O ATOM 0 H SER A 42 -9.107 -7.642 -3.159 1.00 0.00 H new ATOM 0 HA SER A 42 -10.598 -10.066 -2.912 1.00 0.00 H new ATOM 0 HB2 SER A 42 -8.692 -9.118 -1.423 1.00 0.00 H new ATOM 0 HB3 SER A 42 -9.916 -8.089 -0.706 1.00 0.00 H new ATOM 0 HG SER A 42 -9.656 -10.082 0.452 1.00 0.00 H new ATOM 611 N GLN A 43 -12.912 -9.447 -2.264 1.00 0.00 N ATOM 612 CA GLN A 43 -14.308 -9.085 -2.051 1.00 0.00 C ATOM 613 C GLN A 43 -14.450 -8.132 -0.869 1.00 0.00 C ATOM 614 O GLN A 43 -15.460 -7.443 -0.733 1.00 0.00 O ATOM 615 CB GLN A 43 -15.152 -10.339 -1.815 1.00 0.00 C ATOM 616 CG GLN A 43 -15.358 -11.178 -3.066 1.00 0.00 C ATOM 617 CD GLN A 43 -14.103 -11.917 -3.486 1.00 0.00 C ATOM 618 OE1 GLN A 43 -13.783 -12.977 -2.948 1.00 0.00 O ATOM 619 NE2 GLN A 43 -13.383 -11.358 -4.452 1.00 0.00 N ATOM 0 H GLN A 43 -12.747 -10.448 -2.373 1.00 0.00 H new ATOM 0 HA GLN A 43 -14.666 -8.578 -2.947 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -14.672 -10.952 -1.052 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -16.125 -10.044 -1.422 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -16.157 -11.898 -2.888 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -15.685 -10.533 -3.882 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -13.686 -10.478 -4.870 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -12.527 -11.809 -4.776 1.00 0.00 H new ATOM 628 N GLU A 44 -13.430 -8.099 -0.017 1.00 0.00 N ATOM 629 CA GLU A 44 -13.442 -7.231 1.155 1.00 0.00 C ATOM 630 C GLU A 44 -13.319 -5.766 0.748 1.00 0.00 C ATOM 631 O GLU A 44 -13.999 -4.898 1.296 1.00 0.00 O ATOM 632 CB GLU A 44 -12.304 -7.605 2.107 1.00 0.00 C ATOM 633 CG GLU A 44 -12.328 -9.061 2.542 1.00 0.00 C ATOM 634 CD GLU A 44 -13.327 -9.321 3.653 1.00 0.00 C ATOM 635 OE1 GLU A 44 -12.942 -9.210 4.835 1.00 0.00 O ATOM 636 OE2 GLU A 44 -14.494 -9.635 3.338 1.00 0.00 O ATOM 0 H GLU A 44 -12.586 -8.663 -0.116 1.00 0.00 H new ATOM 0 HA GLU A 44 -14.394 -7.369 1.667 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -11.351 -7.395 1.621 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -12.357 -6.970 2.991 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -12.572 -9.689 1.685 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -11.333 -9.353 2.878 1.00 0.00 H new ATOM 643 N HIS A 45 -12.445 -5.497 -0.217 1.00 0.00 N ATOM 644 CA HIS A 45 -12.231 -4.137 -0.699 1.00 0.00 C ATOM 645 C HIS A 45 -12.597 -4.020 -2.175 1.00 0.00 C ATOM 646 O HIS A 45 -12.193 -3.074 -2.851 1.00 0.00 O ATOM 647 CB HIS A 45 -10.775 -3.722 -0.488 1.00 0.00 C ATOM 648 CG HIS A 45 -10.434 -3.438 0.942 1.00 0.00 C ATOM 649 ND1 HIS A 45 -10.921 -2.345 1.629 1.00 0.00 N ATOM 650 CD2 HIS A 45 -9.651 -4.112 1.817 1.00 0.00 C ATOM 651 CE1 HIS A 45 -10.450 -2.359 2.864 1.00 0.00 C ATOM 652 NE2 HIS A 45 -9.677 -3.421 3.003 1.00 0.00 N ATOM 0 H HIS A 45 -11.873 -6.203 -0.681 1.00 0.00 H new ATOM 0 HA HIS A 45 -12.877 -3.470 -0.129 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -10.123 -4.513 -0.858 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -10.569 -2.834 -1.085 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -9.107 -5.024 1.619 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -10.661 -1.627 3.629 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -9.180 -3.685 3.854 1.00 0.00 H new ATOM 660 N ARG A 46 -13.364 -4.986 -2.668 1.00 0.00 N ATOM 661 CA ARG A 46 -13.783 -4.992 -4.065 1.00 0.00 C ATOM 662 C ARG A 46 -14.789 -3.877 -4.335 1.00 0.00 C ATOM 663 O ARG A 46 -15.679 -3.620 -3.525 1.00 0.00 O ATOM 664 CB ARG A 46 -14.395 -6.346 -4.430 1.00 0.00 C ATOM 665 CG ARG A 46 -15.832 -6.510 -3.964 1.00 0.00 C ATOM 666 CD ARG A 46 -16.521 -7.664 -4.675 1.00 0.00 C ATOM 667 NE ARG A 46 -17.975 -7.581 -4.574 1.00 0.00 N ATOM 668 CZ ARG A 46 -18.685 -8.215 -3.647 1.00 0.00 C ATOM 669 NH1 ARG A 46 -18.077 -8.975 -2.747 1.00 0.00 N ATOM 670 NH2 ARG A 46 -20.005 -8.089 -3.620 1.00 0.00 N ATOM 0 H ARG A 46 -13.708 -5.775 -2.121 1.00 0.00 H new ATOM 0 HA ARG A 46 -12.902 -4.821 -4.684 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -14.356 -6.473 -5.512 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -13.788 -7.139 -3.994 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -15.849 -6.682 -2.888 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -16.383 -5.587 -4.148 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -16.231 -7.667 -5.726 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -16.181 -8.607 -4.247 1.00 0.00 H new ATOM 0 HE ARG A 46 -18.473 -7.005 -5.252 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -17.062 -9.074 -2.765 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -18.624 -9.461 -2.036 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -20.476 -7.505 -4.311 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -20.549 -8.576 -2.908 1.00 0.00 H new ATOM 684 N GLY A 47 -14.640 -3.217 -5.480 1.00 0.00 N ATOM 685 CA GLY A 47 -15.542 -2.138 -5.836 1.00 0.00 C ATOM 686 C GLY A 47 -15.169 -0.827 -5.171 1.00 0.00 C ATOM 687 O GLY A 47 -15.519 0.247 -5.661 1.00 0.00 O ATOM 0 H GLY A 47 -13.911 -3.411 -6.167 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -15.538 -2.007 -6.918 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -16.559 -2.410 -5.552 1.00 0.00 H new ATOM 691 N HIS A 48 -14.458 -0.915 -4.051 1.00 0.00 N ATOM 692 CA HIS A 48 -14.039 0.273 -3.317 1.00 0.00 C ATOM 693 C HIS A 48 -13.103 1.132 -4.163 1.00 0.00 C ATOM 694 O HIS A 48 -12.203 0.618 -4.827 1.00 0.00 O ATOM 695 CB HIS A 48 -13.345 -0.125 -2.014 1.00 0.00 C ATOM 696 CG HIS A 48 -14.174 -1.019 -1.144 1.00 0.00 C ATOM 697 ND1 HIS A 48 -13.785 -1.410 0.120 1.00 0.00 N ATOM 698 CD2 HIS A 48 -15.378 -1.597 -1.360 1.00 0.00 C ATOM 699 CE1 HIS A 48 -14.713 -2.192 0.642 1.00 0.00 C ATOM 700 NE2 HIS A 48 -15.691 -2.321 -0.236 1.00 0.00 N ATOM 0 H HIS A 48 -14.160 -1.796 -3.633 1.00 0.00 H new ATOM 0 HA HIS A 48 -14.929 0.858 -3.083 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -12.408 -0.629 -2.250 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -13.091 0.777 -1.457 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -15.981 -1.506 -2.251 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -14.678 -2.648 1.620 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -16.541 -2.869 -0.101 1.00 0.00 H new ATOM 708 N HIS A 49 -13.324 2.443 -4.134 1.00 0.00 N ATOM 709 CA HIS A 49 -12.501 3.373 -4.899 1.00 0.00 C ATOM 710 C HIS A 49 -11.199 3.678 -4.163 1.00 0.00 C ATOM 711 O HIS A 49 -11.211 4.198 -3.047 1.00 0.00 O ATOM 712 CB HIS A 49 -13.268 4.670 -5.160 1.00 0.00 C ATOM 713 CG HIS A 49 -12.674 5.508 -6.250 1.00 0.00 C ATOM 714 ND1 HIS A 49 -13.396 6.446 -6.957 1.00 0.00 N ATOM 715 CD2 HIS A 49 -11.417 5.547 -6.752 1.00 0.00 C ATOM 716 CE1 HIS A 49 -12.610 7.024 -7.848 1.00 0.00 C ATOM 717 NE2 HIS A 49 -11.404 6.496 -7.743 1.00 0.00 N ATOM 0 H HIS A 49 -14.065 2.884 -3.590 1.00 0.00 H new ATOM 0 HA HIS A 49 -12.258 2.905 -5.853 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -14.298 4.427 -5.420 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -13.301 5.254 -4.241 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -10.580 4.944 -6.432 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -12.904 7.796 -8.543 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -10.594 6.752 -8.307 1.00 0.00 H new ATOM 726 N THR A 50 -10.077 3.350 -4.795 1.00 0.00 N ATOM 727 CA THR A 50 -8.767 3.587 -4.200 1.00 0.00 C ATOM 728 C THR A 50 -7.936 4.533 -5.060 1.00 0.00 C ATOM 729 O THR A 50 -8.071 4.557 -6.283 1.00 0.00 O ATOM 730 CB THR A 50 -7.992 2.270 -4.008 1.00 0.00 C ATOM 731 OG1 THR A 50 -7.676 1.697 -5.281 1.00 0.00 O ATOM 732 CG2 THR A 50 -8.803 1.279 -3.187 1.00 0.00 C ATOM 0 H THR A 50 -10.049 2.919 -5.719 1.00 0.00 H new ATOM 0 HA THR A 50 -8.939 4.044 -3.225 1.00 0.00 H new ATOM 0 HB THR A 50 -7.070 2.492 -3.472 1.00 0.00 H new ATOM 0 HG1 THR A 50 -7.182 0.861 -5.150 1.00 0.00 H new ATOM 0 HG21 THR A 50 -8.235 0.357 -3.065 1.00 0.00 H new ATOM 0 HG22 THR A 50 -9.016 1.706 -2.207 1.00 0.00 H new ATOM 0 HG23 THR A 50 -9.740 1.063 -3.700 1.00 0.00 H new ATOM 740 N PHE A 51 -7.075 5.310 -4.412 1.00 0.00 N ATOM 741 CA PHE A 51 -6.221 6.259 -5.118 1.00 0.00 C ATOM 742 C PHE A 51 -4.756 6.055 -4.742 1.00 0.00 C ATOM 743 O PHE A 51 -4.424 5.670 -3.621 1.00 0.00 O ATOM 744 CB PHE A 51 -6.646 7.694 -4.801 1.00 0.00 C ATOM 745 CG PHE A 51 -8.105 7.955 -5.045 1.00 0.00 C ATOM 746 CD1 PHE A 51 -9.070 7.380 -4.233 1.00 0.00 C ATOM 747 CD2 PHE A 51 -8.512 8.773 -6.086 1.00 0.00 C ATOM 748 CE1 PHE A 51 -10.413 7.618 -4.454 1.00 0.00 C ATOM 749 CE2 PHE A 51 -9.853 9.015 -6.311 1.00 0.00 C ATOM 750 CZ PHE A 51 -10.805 8.436 -5.495 1.00 0.00 C ATOM 0 H PHE A 51 -6.950 5.302 -3.400 1.00 0.00 H new ATOM 0 HA PHE A 51 -6.331 6.083 -6.188 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -6.416 7.911 -3.758 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -6.056 8.381 -5.407 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -8.769 6.738 -3.418 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -7.772 9.227 -6.729 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -11.155 7.165 -3.813 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -10.157 9.657 -7.125 1.00 0.00 H new ATOM 0 HZ PHE A 51 -11.854 8.623 -5.671 1.00 0.00 H new ATOM 760 N PRO A 52 -3.857 6.321 -5.702 1.00 0.00 N ATOM 761 CA PRO A 52 -2.413 6.174 -5.496 1.00 0.00 C ATOM 762 C PRO A 52 -1.853 7.226 -4.545 1.00 0.00 C ATOM 763 O PRO A 52 -1.275 8.224 -4.976 1.00 0.00 O ATOM 764 CB PRO A 52 -1.834 6.361 -6.900 1.00 0.00 C ATOM 765 CG PRO A 52 -2.844 7.186 -7.620 1.00 0.00 C ATOM 766 CD PRO A 52 -4.181 6.784 -7.061 1.00 0.00 C ATOM 0 HA PRO A 52 -2.162 5.216 -5.040 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -0.866 6.861 -6.866 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.680 5.402 -7.396 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -2.661 8.249 -7.466 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -2.800 7.007 -8.694 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -4.878 7.622 -7.045 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -4.644 5.996 -7.654 1.00 0.00 H new ATOM 774 N THR A 53 -2.029 6.997 -3.247 1.00 0.00 N ATOM 775 CA THR A 53 -1.542 7.926 -2.234 1.00 0.00 C ATOM 776 C THR A 53 -0.020 8.013 -2.255 1.00 0.00 C ATOM 777 O THR A 53 0.553 9.082 -2.043 1.00 0.00 O ATOM 778 CB THR A 53 -2.002 7.511 -0.824 1.00 0.00 C ATOM 779 OG1 THR A 53 -1.517 8.447 0.145 1.00 0.00 O ATOM 780 CG2 THR A 53 -1.504 6.115 -0.481 1.00 0.00 C ATOM 0 H THR A 53 -2.505 6.176 -2.873 1.00 0.00 H new ATOM 0 HA THR A 53 -1.963 8.903 -2.472 1.00 0.00 H new ATOM 0 HB THR A 53 -3.092 7.505 -0.809 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.815 8.177 1.039 1.00 0.00 H new ATOM 0 HG21 THR A 53 -1.841 5.844 0.519 1.00 0.00 H new ATOM 0 HG22 THR A 53 -1.899 5.400 -1.203 1.00 0.00 H new ATOM 0 HG23 THR A 53 -0.415 6.099 -0.513 1.00 0.00 H new ATOM 788 N SER A 54 0.630 6.882 -2.511 1.00 0.00 N ATOM 789 CA SER A 54 2.086 6.831 -2.556 1.00 0.00 C ATOM 790 C SER A 54 2.562 5.833 -3.608 1.00 0.00 C ATOM 791 O SER A 54 2.343 4.629 -3.482 1.00 0.00 O ATOM 792 CB SER A 54 2.647 6.449 -1.185 1.00 0.00 C ATOM 793 OG SER A 54 2.785 7.590 -0.356 1.00 0.00 O ATOM 0 H SER A 54 0.171 5.989 -2.690 1.00 0.00 H new ATOM 0 HA SER A 54 2.451 7.822 -2.827 1.00 0.00 H new ATOM 0 HB2 SER A 54 1.987 5.726 -0.707 1.00 0.00 H new ATOM 0 HB3 SER A 54 3.616 5.964 -1.307 1.00 0.00 H new ATOM 0 HG SER A 54 2.146 8.278 -0.637 1.00 0.00 H new ATOM 799 N GLY A 55 3.216 6.345 -4.647 1.00 0.00 N ATOM 800 CA GLY A 55 3.713 5.486 -5.706 1.00 0.00 C ATOM 801 C GLY A 55 4.792 6.154 -6.535 1.00 0.00 C ATOM 802 O GLY A 55 4.795 7.371 -6.725 1.00 0.00 O ATOM 0 H GLY A 55 3.410 7.338 -4.774 1.00 0.00 H new ATOM 0 HA2 GLY A 55 4.109 4.569 -5.270 1.00 0.00 H new ATOM 0 HA3 GLY A 55 2.886 5.199 -6.355 1.00 0.00 H new ATOM 806 N PRO A 56 5.736 5.349 -7.045 1.00 0.00 N ATOM 807 CA PRO A 56 6.843 5.848 -7.866 1.00 0.00 C ATOM 808 C PRO A 56 6.378 6.331 -9.235 1.00 0.00 C ATOM 809 O PRO A 56 6.711 7.438 -9.659 1.00 0.00 O ATOM 810 CB PRO A 56 7.755 4.626 -8.011 1.00 0.00 C ATOM 811 CG PRO A 56 6.850 3.456 -7.838 1.00 0.00 C ATOM 812 CD PRO A 56 5.794 3.889 -6.859 1.00 0.00 C ATOM 0 HA PRO A 56 7.331 6.710 -7.412 1.00 0.00 H new ATOM 0 HB2 PRO A 56 8.242 4.609 -8.986 1.00 0.00 H new ATOM 0 HB3 PRO A 56 8.545 4.630 -7.260 1.00 0.00 H new ATOM 0 HG2 PRO A 56 6.404 3.164 -8.789 1.00 0.00 H new ATOM 0 HG3 PRO A 56 7.398 2.591 -7.464 1.00 0.00 H new ATOM 0 HD2 PRO A 56 4.834 3.418 -7.069 1.00 0.00 H new ATOM 0 HD3 PRO A 56 6.061 3.624 -5.836 1.00 0.00 H new ATOM 820 N SER A 57 5.607 5.495 -9.922 1.00 0.00 N ATOM 821 CA SER A 57 5.099 5.836 -11.245 1.00 0.00 C ATOM 822 C SER A 57 3.586 6.037 -11.212 1.00 0.00 C ATOM 823 O SER A 57 2.864 5.284 -10.559 1.00 0.00 O ATOM 824 CB SER A 57 5.457 4.740 -12.251 1.00 0.00 C ATOM 825 OG SER A 57 6.811 4.842 -12.654 1.00 0.00 O ATOM 0 H SER A 57 5.320 4.576 -9.584 1.00 0.00 H new ATOM 0 HA SER A 57 5.566 6.771 -11.555 1.00 0.00 H new ATOM 0 HB2 SER A 57 5.279 3.761 -11.806 1.00 0.00 H new ATOM 0 HB3 SER A 57 4.808 4.816 -13.123 1.00 0.00 H new ATOM 0 HG SER A 57 7.016 4.130 -13.295 1.00 0.00 H new ATOM 831 N SER A 58 3.115 7.058 -11.920 1.00 0.00 N ATOM 832 CA SER A 58 1.689 7.361 -11.969 1.00 0.00 C ATOM 833 C SER A 58 0.967 6.422 -12.930 1.00 0.00 C ATOM 834 O SER A 58 -0.093 5.884 -12.612 1.00 0.00 O ATOM 835 CB SER A 58 1.470 8.813 -12.396 1.00 0.00 C ATOM 836 OG SER A 58 1.644 9.698 -11.303 1.00 0.00 O ATOM 0 H SER A 58 3.699 7.690 -12.468 1.00 0.00 H new ATOM 0 HA SER A 58 1.277 7.217 -10.970 1.00 0.00 H new ATOM 0 HB2 SER A 58 2.169 9.071 -13.191 1.00 0.00 H new ATOM 0 HB3 SER A 58 0.466 8.928 -12.805 1.00 0.00 H new ATOM 0 HG SER A 58 1.500 10.620 -11.603 1.00 0.00 H new ATOM 842 N GLY A 59 1.550 6.229 -14.110 1.00 0.00 N ATOM 843 CA GLY A 59 0.949 5.355 -15.101 1.00 0.00 C ATOM 844 C GLY A 59 1.966 4.450 -15.768 1.00 0.00 C ATOM 845 O GLY A 59 3.159 4.741 -15.705 1.00 0.00 O ATOM 0 H GLY A 59 2.428 6.662 -14.397 1.00 0.00 H new ATOM 0 HA2 GLY A 59 0.181 4.745 -14.625 1.00 0.00 H new ATOM 0 HA3 GLY A 59 0.452 5.959 -15.860 1.00 0.00 H new TER 849 GLY A 59 HETATM 850 ZN ZN A 201 -3.378 -7.135 1.049 1.00 0.00 ZN HETATM 851 ZN ZN A 401 -12.126 -0.711 1.122 1.00 0.00 ZN