USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 338 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 80 HIS : no HD1:sc= -2.06 K(o=-1.3,f=-0.098) USER MOD Set 1.2: A 85 THR OG1 : rot 62:sc= 0.795 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ 164:sc= -0.0359 (180deg=-0.515) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.223) USER MOD Single : A 82 GLN : amide:sc= -0.556 X(o=-0.56,f=-0.57) USER MOD Single : A 83 GLN : amide:sc=-0.00885 K(o=-0.0088,f=-3!) USER MOD Single : A 86 LYS NZ :NH3+ 169:sc=-0.00762 (180deg=-0.152) USER MOD Single : A 87 THR OG1 : rot 180:sc= 0 USER MOD Single : A 91 HIS : no HD1:sc= -3.44 K(o=-3.4,f=-4.1) USER MOD Single : A 94 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 95 TYR OH : rot 66:sc= 0.679 USER MOD Single : A 96 MET CE :methyl -123:sc= -0.0076 (180deg=-0.242) USER MOD Single : A 98 GLN : amide:sc= 0 K(o=0,f=-2!) USER MOD Single : A 99 THR OG1 : rot -18:sc= 0.273 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 60 4.849 -8.647 0.222 1.00 0.00 N ATOM 2 CA ILE A 60 6.043 -7.929 0.725 1.00 0.00 C ATOM 3 C ILE A 60 6.954 -7.525 -0.410 1.00 0.00 C ATOM 4 O ILE A 60 7.383 -6.370 -0.391 1.00 0.00 O ATOM 5 CB ILE A 60 6.716 -8.627 1.892 1.00 0.00 C ATOM 6 CG1 ILE A 60 5.787 -8.725 3.131 1.00 0.00 C ATOM 7 CG2 ILE A 60 8.031 -7.908 2.272 1.00 0.00 C ATOM 8 CD1 ILE A 60 4.843 -9.935 3.149 1.00 0.00 C ATOM 0 HA ILE A 60 5.710 -6.992 1.170 1.00 0.00 H new ATOM 0 HB ILE A 60 6.942 -9.643 1.568 1.00 0.00 H new ATOM 0 HG12 ILE A 60 6.406 -8.755 4.027 1.00 0.00 H new ATOM 0 HG13 ILE A 60 5.188 -7.816 3.188 1.00 0.00 H new ATOM 0 HG21 ILE A 60 8.498 -8.424 3.111 1.00 0.00 H new ATOM 0 HG22 ILE A 60 8.709 -7.915 1.419 1.00 0.00 H new ATOM 0 HG23 ILE A 60 7.814 -6.878 2.555 1.00 0.00 H new ATOM 0 HD11 ILE A 60 4.238 -9.911 4.055 1.00 0.00 H new ATOM 0 HD12 ILE A 60 4.191 -9.901 2.276 1.00 0.00 H new ATOM 0 HD13 ILE A 60 5.429 -10.854 3.129 1.00 0.00 H new ATOM 19 N PRO A 61 7.274 -8.346 -1.414 1.00 0.00 N ATOM 20 CA PRO A 61 7.984 -7.880 -2.576 1.00 0.00 C ATOM 21 C PRO A 61 7.063 -7.042 -3.415 1.00 0.00 C ATOM 22 O PRO A 61 7.543 -6.058 -3.978 1.00 0.00 O ATOM 23 CB PRO A 61 8.374 -9.144 -3.345 1.00 0.00 C ATOM 24 CG PRO A 61 8.430 -10.232 -2.277 1.00 0.00 C ATOM 25 CD PRO A 61 7.341 -9.796 -1.299 1.00 0.00 C ATOM 0 HA PRO A 61 8.853 -7.276 -2.317 1.00 0.00 H new ATOM 0 HB2 PRO A 61 7.642 -9.382 -4.117 1.00 0.00 H new ATOM 0 HB3 PRO A 61 9.336 -9.026 -3.843 1.00 0.00 H new ATOM 0 HG2 PRO A 61 8.229 -11.219 -2.693 1.00 0.00 H new ATOM 0 HG3 PRO A 61 9.408 -10.281 -1.799 1.00 0.00 H new ATOM 0 HD2 PRO A 61 6.384 -10.254 -1.548 1.00 0.00 H new ATOM 0 HD3 PRO A 61 7.584 -10.098 -0.280 1.00 0.00 H new ATOM 33 N LEU A 62 5.770 -7.424 -3.541 1.00 0.00 N ATOM 34 CA LEU A 62 4.881 -6.735 -4.432 1.00 0.00 C ATOM 35 C LEU A 62 4.349 -5.496 -3.803 1.00 0.00 C ATOM 36 O LEU A 62 4.247 -5.375 -2.582 1.00 0.00 O ATOM 37 CB LEU A 62 3.642 -7.535 -4.864 1.00 0.00 C ATOM 38 CG LEU A 62 3.926 -8.835 -5.637 1.00 0.00 C ATOM 39 CD1 LEU A 62 2.598 -9.381 -6.187 1.00 0.00 C ATOM 40 CD2 LEU A 62 4.954 -8.652 -6.768 1.00 0.00 C ATOM 0 H LEU A 62 5.347 -8.200 -3.032 1.00 0.00 H new ATOM 0 HA LEU A 62 5.504 -6.543 -5.305 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.063 -7.782 -3.974 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.016 -6.894 -5.485 1.00 0.00 H new ATOM 0 HG LEU A 62 4.372 -9.549 -4.945 1.00 0.00 H new ATOM 0 HD11 LEU A 62 2.784 -10.303 -6.738 1.00 0.00 H new ATOM 0 HD12 LEU A 62 1.917 -9.583 -5.360 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.150 -8.644 -6.854 1.00 0.00 H new ATOM 0 HD21 LEU A 62 5.111 -9.604 -7.275 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.582 -7.918 -7.482 1.00 0.00 H new ATOM 0 HD23 LEU A 62 5.898 -8.304 -6.349 1.00 0.00 H new ATOM 52 N SER A 63 3.984 -4.551 -4.684 1.00 0.00 N ATOM 53 CA SER A 63 3.435 -3.293 -4.292 1.00 0.00 C ATOM 54 C SER A 63 2.365 -3.015 -5.278 1.00 0.00 C ATOM 55 O SER A 63 2.365 -3.583 -6.372 1.00 0.00 O ATOM 56 CB SER A 63 4.458 -2.143 -4.360 1.00 0.00 C ATOM 57 OG SER A 63 5.034 -2.073 -5.656 1.00 0.00 O ATOM 0 H SER A 63 4.073 -4.664 -5.694 1.00 0.00 H new ATOM 0 HA SER A 63 3.092 -3.348 -3.259 1.00 0.00 H new ATOM 0 HB2 SER A 63 3.970 -1.198 -4.120 1.00 0.00 H new ATOM 0 HB3 SER A 63 5.239 -2.297 -3.615 1.00 0.00 H new ATOM 0 HG SER A 63 5.681 -1.338 -5.687 1.00 0.00 H new ATOM 63 N CYS A 64 1.416 -2.132 -4.891 1.00 0.00 N ATOM 64 CA CYS A 64 0.288 -1.839 -5.720 1.00 0.00 C ATOM 65 C CYS A 64 0.700 -0.781 -6.682 1.00 0.00 C ATOM 66 O CYS A 64 1.771 -0.194 -6.545 1.00 0.00 O ATOM 67 CB CYS A 64 -1.013 -1.462 -4.972 1.00 0.00 C ATOM 68 SG CYS A 64 -1.006 0.167 -4.176 1.00 0.00 S ATOM 0 H CYS A 64 1.434 -1.625 -4.006 1.00 0.00 H new ATOM 0 HA CYS A 64 0.012 -2.761 -6.232 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -1.842 -1.499 -5.678 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -1.208 -2.219 -4.212 1.00 0.00 H new ATOM 73 N THR A 65 -0.140 -0.543 -7.710 1.00 0.00 N ATOM 74 CA THR A 65 0.293 0.174 -8.876 1.00 0.00 C ATOM 75 C THR A 65 0.315 1.662 -8.668 1.00 0.00 C ATOM 76 O THR A 65 0.944 2.375 -9.449 1.00 0.00 O ATOM 77 CB THR A 65 -0.537 -0.129 -10.098 1.00 0.00 C ATOM 78 OG1 THR A 65 -1.875 0.303 -9.897 1.00 0.00 O ATOM 79 CG2 THR A 65 -0.522 -1.646 -10.376 1.00 0.00 C ATOM 0 H THR A 65 -1.114 -0.845 -7.735 1.00 0.00 H new ATOM 0 HA THR A 65 1.310 -0.178 -9.046 1.00 0.00 H new ATOM 0 HB THR A 65 -0.114 0.400 -10.952 1.00 0.00 H new ATOM 0 HG1 THR A 65 -2.407 0.104 -10.696 1.00 0.00 H new ATOM 0 HG21 THR A 65 -1.123 -1.860 -11.260 1.00 0.00 H new ATOM 0 HG22 THR A 65 0.503 -1.975 -10.546 1.00 0.00 H new ATOM 0 HG23 THR A 65 -0.936 -2.177 -9.519 1.00 0.00 H new ATOM 87 N ILE A 66 -0.361 2.161 -7.609 1.00 0.00 N ATOM 88 CA ILE A 66 -0.351 3.559 -7.293 1.00 0.00 C ATOM 89 C ILE A 66 0.735 3.828 -6.304 1.00 0.00 C ATOM 90 O ILE A 66 1.327 4.902 -6.328 1.00 0.00 O ATOM 91 CB ILE A 66 -1.615 4.149 -6.737 1.00 0.00 C ATOM 92 CG1 ILE A 66 -2.885 3.322 -7.028 1.00 0.00 C ATOM 93 CG2 ILE A 66 -1.721 5.581 -7.302 1.00 0.00 C ATOM 94 CD1 ILE A 66 -3.107 2.173 -6.048 1.00 0.00 C ATOM 0 H ILE A 66 -0.916 1.591 -6.971 1.00 0.00 H new ATOM 0 HA ILE A 66 -0.206 4.039 -8.261 1.00 0.00 H new ATOM 0 HB ILE A 66 -1.556 4.150 -5.649 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -3.752 3.982 -7.002 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -2.822 2.919 -8.039 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -2.628 6.055 -6.925 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -0.852 6.161 -6.990 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -1.758 5.541 -8.391 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -4.018 1.637 -6.316 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -2.259 1.490 -6.090 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -3.203 2.570 -5.037 1.00 0.00 H new ATOM 106 N CYS A 67 1.034 2.848 -5.417 1.00 0.00 N ATOM 107 CA CYS A 67 2.088 2.971 -4.439 1.00 0.00 C ATOM 108 C CYS A 67 3.437 2.909 -5.087 1.00 0.00 C ATOM 109 O CYS A 67 4.396 3.462 -4.561 1.00 0.00 O ATOM 110 CB CYS A 67 2.110 1.861 -3.368 1.00 0.00 C ATOM 111 SG CYS A 67 0.892 2.131 -2.044 1.00 0.00 S ATOM 0 H CYS A 67 0.538 1.958 -5.378 1.00 0.00 H new ATOM 0 HA CYS A 67 1.879 3.931 -3.967 1.00 0.00 H new ATOM 0 HB2 CYS A 67 1.915 0.900 -3.844 1.00 0.00 H new ATOM 0 HB3 CYS A 67 3.107 1.804 -2.931 1.00 0.00 H new ATOM 116 N ARG A 68 3.534 2.233 -6.250 1.00 0.00 N ATOM 117 CA ARG A 68 4.751 2.124 -6.996 1.00 0.00 C ATOM 118 C ARG A 68 4.957 3.384 -7.789 1.00 0.00 C ATOM 119 O ARG A 68 6.092 3.736 -8.114 1.00 0.00 O ATOM 120 CB ARG A 68 4.708 0.913 -7.950 1.00 0.00 C ATOM 121 CG ARG A 68 6.047 0.566 -8.612 1.00 0.00 C ATOM 122 CD ARG A 68 5.992 -0.774 -9.353 1.00 0.00 C ATOM 123 NE ARG A 68 7.322 -1.010 -9.994 1.00 0.00 N ATOM 124 CZ ARG A 68 8.338 -1.661 -9.350 1.00 0.00 C ATOM 125 NH1 ARG A 68 8.181 -2.125 -8.077 1.00 0.00 N ATOM 126 NH2 ARG A 68 9.530 -1.844 -9.994 1.00 0.00 N ATOM 0 H ARG A 68 2.746 1.751 -6.681 1.00 0.00 H new ATOM 0 HA ARG A 68 5.577 1.980 -6.299 1.00 0.00 H new ATOM 0 HB2 ARG A 68 4.358 0.043 -7.394 1.00 0.00 H new ATOM 0 HB3 ARG A 68 3.973 1.110 -8.731 1.00 0.00 H new ATOM 0 HG2 ARG A 68 6.321 1.356 -9.311 1.00 0.00 H new ATOM 0 HG3 ARG A 68 6.828 0.528 -7.852 1.00 0.00 H new ATOM 0 HD2 ARG A 68 5.756 -1.582 -8.660 1.00 0.00 H new ATOM 0 HD3 ARG A 68 5.204 -0.759 -10.106 1.00 0.00 H new ATOM 0 HE ARG A 68 7.477 -0.674 -10.944 1.00 0.00 H new ATOM 0 HH11 ARG A 68 7.295 -1.989 -7.590 1.00 0.00 H new ATOM 0 HH12 ARG A 68 8.949 -2.608 -7.612 1.00 0.00 H new ATOM 0 HH21 ARG A 68 9.655 -1.496 -10.945 1.00 0.00 H new ATOM 0 HH22 ARG A 68 10.295 -2.328 -9.524 1.00 0.00 H new ATOM 140 N LYS A 69 3.845 4.083 -8.116 1.00 0.00 N ATOM 141 CA LYS A 69 3.864 5.292 -8.888 1.00 0.00 C ATOM 142 C LYS A 69 4.415 6.433 -8.083 1.00 0.00 C ATOM 143 O LYS A 69 5.268 7.165 -8.584 1.00 0.00 O ATOM 144 CB LYS A 69 2.475 5.678 -9.425 1.00 0.00 C ATOM 145 CG LYS A 69 2.497 6.753 -10.522 1.00 0.00 C ATOM 146 CD LYS A 69 1.107 7.043 -11.110 1.00 0.00 C ATOM 147 CE LYS A 69 0.160 7.775 -10.152 1.00 0.00 C ATOM 148 NZ LYS A 69 0.712 9.100 -9.793 1.00 0.00 N ATOM 0 H LYS A 69 2.908 3.796 -7.834 1.00 0.00 H new ATOM 0 HA LYS A 69 4.511 5.094 -9.743 1.00 0.00 H new ATOM 0 HB2 LYS A 69 1.989 4.785 -9.818 1.00 0.00 H new ATOM 0 HB3 LYS A 69 1.864 6.034 -8.596 1.00 0.00 H new ATOM 0 HG2 LYS A 69 2.911 7.674 -10.111 1.00 0.00 H new ATOM 0 HG3 LYS A 69 3.164 6.433 -11.323 1.00 0.00 H new ATOM 0 HD2 LYS A 69 1.225 7.641 -12.014 1.00 0.00 H new ATOM 0 HD3 LYS A 69 0.647 6.101 -11.408 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -0.818 7.896 -10.619 1.00 0.00 H new ATOM 0 HE3 LYS A 69 0.012 7.179 -9.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -0.038 9.687 -9.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 1.481 8.980 -9.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 1.082 9.565 -10.647 1.00 0.00 H new ATOM 162 N ARG A 70 3.944 6.622 -6.820 1.00 0.00 N ATOM 163 CA ARG A 70 4.444 7.697 -6.002 1.00 0.00 C ATOM 164 C ARG A 70 5.777 7.320 -5.433 1.00 0.00 C ATOM 165 O ARG A 70 6.620 8.189 -5.212 1.00 0.00 O ATOM 166 CB ARG A 70 3.596 8.041 -4.762 1.00 0.00 C ATOM 167 CG ARG A 70 2.085 7.803 -4.887 1.00 0.00 C ATOM 168 CD ARG A 70 1.367 8.636 -5.950 1.00 0.00 C ATOM 169 NE ARG A 70 -0.094 8.390 -5.787 1.00 0.00 N ATOM 170 CZ ARG A 70 -1.024 9.242 -6.312 1.00 0.00 C ATOM 171 NH1 ARG A 70 -0.640 10.354 -7.005 1.00 0.00 N ATOM 172 NH2 ARG A 70 -2.353 8.972 -6.146 1.00 0.00 N ATOM 0 H ARG A 70 3.232 6.041 -6.377 1.00 0.00 H new ATOM 0 HA ARG A 70 4.452 8.550 -6.681 1.00 0.00 H new ATOM 0 HB2 ARG A 70 3.967 7.456 -3.920 1.00 0.00 H new ATOM 0 HB3 ARG A 70 3.758 9.090 -4.516 1.00 0.00 H new ATOM 0 HG2 ARG A 70 1.919 6.748 -5.105 1.00 0.00 H new ATOM 0 HG3 ARG A 70 1.623 8.005 -3.921 1.00 0.00 H new ATOM 0 HD2 ARG A 70 1.595 9.695 -5.828 1.00 0.00 H new ATOM 0 HD3 ARG A 70 1.696 8.352 -6.949 1.00 0.00 H new ATOM 0 HE ARG A 70 -0.407 7.567 -5.272 1.00 0.00 H new ATOM 0 HH11 ARG A 70 0.351 10.556 -7.136 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -1.344 10.982 -7.392 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -2.644 8.140 -5.633 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -3.054 9.603 -6.535 1.00 0.00 H new ATOM 186 N LYS A 71 5.953 6.003 -5.169 1.00 0.00 N ATOM 187 CA LYS A 71 7.070 5.406 -4.489 1.00 0.00 C ATOM 188 C LYS A 71 6.920 5.695 -3.032 1.00 0.00 C ATOM 189 O LYS A 71 7.530 6.605 -2.471 1.00 0.00 O ATOM 190 CB LYS A 71 8.480 5.755 -4.999 1.00 0.00 C ATOM 191 CG LYS A 71 9.545 4.779 -4.477 1.00 0.00 C ATOM 192 CD LYS A 71 10.679 5.481 -3.719 1.00 0.00 C ATOM 193 CE LYS A 71 11.739 4.505 -3.201 1.00 0.00 C ATOM 194 NZ LYS A 71 12.788 5.236 -2.460 1.00 0.00 N ATOM 0 H LYS A 71 5.262 5.308 -5.453 1.00 0.00 H new ATOM 0 HA LYS A 71 7.021 4.339 -4.708 1.00 0.00 H new ATOM 0 HB2 LYS A 71 8.483 5.744 -6.089 1.00 0.00 H new ATOM 0 HB3 LYS A 71 8.736 6.768 -4.690 1.00 0.00 H new ATOM 0 HG2 LYS A 71 9.071 4.051 -3.819 1.00 0.00 H new ATOM 0 HG3 LYS A 71 9.965 4.225 -5.316 1.00 0.00 H new ATOM 0 HD2 LYS A 71 11.153 6.210 -4.377 1.00 0.00 H new ATOM 0 HD3 LYS A 71 10.260 6.035 -2.879 1.00 0.00 H new ATOM 0 HE2 LYS A 71 11.274 3.763 -2.551 1.00 0.00 H new ATOM 0 HE3 LYS A 71 12.184 3.963 -4.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 13.501 4.563 -2.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 13.242 5.927 -3.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 12.360 5.733 -1.653 1.00 0.00 H new ATOM 208 N VAL A 72 6.062 4.877 -2.402 1.00 0.00 N ATOM 209 CA VAL A 72 5.767 4.889 -1.015 1.00 0.00 C ATOM 210 C VAL A 72 5.717 3.423 -0.781 1.00 0.00 C ATOM 211 O VAL A 72 5.545 2.667 -1.739 1.00 0.00 O ATOM 212 CB VAL A 72 4.422 5.502 -0.682 1.00 0.00 C ATOM 213 CG1 VAL A 72 4.614 7.009 -0.434 1.00 0.00 C ATOM 214 CG2 VAL A 72 3.372 5.225 -1.775 1.00 0.00 C ATOM 0 H VAL A 72 5.540 4.158 -2.903 1.00 0.00 H new ATOM 0 HA VAL A 72 6.471 5.472 -0.422 1.00 0.00 H new ATOM 0 HB VAL A 72 4.032 5.037 0.223 1.00 0.00 H new ATOM 0 HG11 VAL A 72 3.653 7.463 -0.193 1.00 0.00 H new ATOM 0 HG12 VAL A 72 5.304 7.156 0.397 1.00 0.00 H new ATOM 0 HG13 VAL A 72 5.022 7.476 -1.330 1.00 0.00 H new ATOM 0 HG21 VAL A 72 2.424 5.683 -1.493 1.00 0.00 H new ATOM 0 HG22 VAL A 72 3.712 5.646 -2.721 1.00 0.00 H new ATOM 0 HG23 VAL A 72 3.236 4.149 -1.885 1.00 0.00 H new ATOM 224 N LYS A 73 5.880 2.978 0.480 1.00 0.00 N ATOM 225 CA LYS A 73 5.860 1.567 0.718 1.00 0.00 C ATOM 226 C LYS A 73 4.447 1.091 0.799 1.00 0.00 C ATOM 227 O LYS A 73 3.621 1.632 1.535 1.00 0.00 O ATOM 228 CB LYS A 73 6.615 1.073 1.949 1.00 0.00 C ATOM 229 CG LYS A 73 7.226 -0.318 1.715 1.00 0.00 C ATOM 230 CD LYS A 73 7.670 -1.018 3.003 1.00 0.00 C ATOM 231 CE LYS A 73 8.251 -2.412 2.742 1.00 0.00 C ATOM 232 NZ LYS A 73 8.642 -3.053 4.015 1.00 0.00 N ATOM 0 H LYS A 73 6.020 3.566 1.302 1.00 0.00 H new ATOM 0 HA LYS A 73 6.396 1.146 -0.133 1.00 0.00 H new ATOM 0 HB2 LYS A 73 7.405 1.781 2.201 1.00 0.00 H new ATOM 0 HB3 LYS A 73 5.937 1.035 2.802 1.00 0.00 H new ATOM 0 HG2 LYS A 73 6.495 -0.945 1.204 1.00 0.00 H new ATOM 0 HG3 LYS A 73 8.084 -0.221 1.050 1.00 0.00 H new ATOM 0 HD2 LYS A 73 8.417 -0.405 3.507 1.00 0.00 H new ATOM 0 HD3 LYS A 73 6.819 -1.103 3.679 1.00 0.00 H new ATOM 0 HE2 LYS A 73 7.515 -3.029 2.228 1.00 0.00 H new ATOM 0 HE3 LYS A 73 9.117 -2.335 2.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 9.034 -3.997 3.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 9.360 -2.470 4.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 7.807 -3.143 4.629 1.00 0.00 H new ATOM 246 N CYS A 74 4.176 0.024 0.023 1.00 0.00 N ATOM 247 CA CYS A 74 2.926 -0.677 0.021 1.00 0.00 C ATOM 248 C CYS A 74 2.874 -1.611 1.200 1.00 0.00 C ATOM 249 O CYS A 74 3.861 -1.793 1.911 1.00 0.00 O ATOM 250 CB CYS A 74 2.755 -1.476 -1.278 1.00 0.00 C ATOM 251 SG CYS A 74 1.045 -1.991 -1.593 1.00 0.00 S ATOM 0 H CYS A 74 4.855 -0.367 -0.630 1.00 0.00 H new ATOM 0 HA CYS A 74 2.117 0.050 0.090 1.00 0.00 H new ATOM 0 HB2 CYS A 74 3.104 -0.871 -2.115 1.00 0.00 H new ATOM 0 HB3 CYS A 74 3.390 -2.361 -1.237 1.00 0.00 H new ATOM 256 N ASP A 75 1.688 -2.210 1.441 1.00 0.00 N ATOM 257 CA ASP A 75 1.394 -2.840 2.698 1.00 0.00 C ATOM 258 C ASP A 75 1.066 -4.268 2.452 1.00 0.00 C ATOM 259 O ASP A 75 1.400 -5.124 3.271 1.00 0.00 O ATOM 260 CB ASP A 75 0.175 -2.224 3.408 1.00 0.00 C ATOM 261 CG ASP A 75 0.437 -0.739 3.608 1.00 0.00 C ATOM 262 OD1 ASP A 75 1.292 -0.398 4.468 1.00 0.00 O ATOM 263 OD2 ASP A 75 -0.207 0.076 2.895 1.00 0.00 O ATOM 0 H ASP A 75 0.929 -2.258 0.761 1.00 0.00 H new ATOM 0 HA ASP A 75 2.273 -2.707 3.328 1.00 0.00 H new ATOM 0 HB2 ASP A 75 -0.726 -2.374 2.813 1.00 0.00 H new ATOM 0 HB3 ASP A 75 0.008 -2.713 4.368 1.00 0.00 H new ATOM 268 N LYS A 76 0.383 -4.525 1.312 1.00 0.00 N ATOM 269 CA LYS A 76 -0.181 -5.779 0.920 1.00 0.00 C ATOM 270 C LYS A 76 -1.105 -6.354 1.949 1.00 0.00 C ATOM 271 O LYS A 76 -0.948 -7.500 2.373 1.00 0.00 O ATOM 272 CB LYS A 76 0.902 -6.765 0.483 1.00 0.00 C ATOM 273 CG LYS A 76 0.419 -7.777 -0.552 1.00 0.00 C ATOM 274 CD LYS A 76 1.633 -8.442 -1.188 1.00 0.00 C ATOM 275 CE LYS A 76 1.287 -9.543 -2.186 1.00 0.00 C ATOM 276 NZ LYS A 76 2.517 -10.243 -2.616 1.00 0.00 N ATOM 0 H LYS A 76 0.217 -3.797 0.617 1.00 0.00 H new ATOM 0 HA LYS A 76 -0.807 -5.583 0.050 1.00 0.00 H new ATOM 0 HB2 LYS A 76 1.744 -6.209 0.071 1.00 0.00 H new ATOM 0 HB3 LYS A 76 1.271 -7.300 1.358 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -0.218 -8.525 -0.080 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -0.182 -7.281 -1.314 1.00 0.00 H new ATOM 0 HD2 LYS A 76 2.228 -7.681 -1.694 1.00 0.00 H new ATOM 0 HD3 LYS A 76 2.258 -8.863 -0.400 1.00 0.00 H new ATOM 0 HE2 LYS A 76 0.595 -10.252 -1.732 1.00 0.00 H new ATOM 0 HE3 LYS A 76 0.781 -9.115 -3.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 2.334 -10.752 -3.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 3.277 -9.549 -2.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 2.805 -10.921 -1.882 1.00 0.00 H new ATOM 290 N LEU A 77 -2.110 -5.550 2.362 1.00 0.00 N ATOM 291 CA LEU A 77 -3.136 -6.042 3.234 1.00 0.00 C ATOM 292 C LEU A 77 -4.179 -6.529 2.301 1.00 0.00 C ATOM 293 O LEU A 77 -4.431 -5.886 1.289 1.00 0.00 O ATOM 294 CB LEU A 77 -3.845 -4.994 4.117 1.00 0.00 C ATOM 295 CG LEU A 77 -2.973 -4.136 5.050 1.00 0.00 C ATOM 296 CD1 LEU A 77 -3.837 -3.619 6.213 1.00 0.00 C ATOM 297 CD2 LEU A 77 -1.712 -4.838 5.572 1.00 0.00 C ATOM 0 H LEU A 77 -2.210 -4.571 2.095 1.00 0.00 H new ATOM 0 HA LEU A 77 -2.676 -6.755 3.918 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -4.397 -4.321 3.461 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -4.580 -5.515 4.730 1.00 0.00 H new ATOM 0 HG LEU A 77 -2.598 -3.306 4.451 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -3.225 -3.010 6.878 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -4.655 -3.016 5.819 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -4.244 -4.464 6.767 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -1.160 -4.158 6.221 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -1.997 -5.726 6.135 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -1.083 -5.128 4.731 1.00 0.00 H new ATOM 309 N ARG A 78 -4.817 -7.668 2.616 1.00 0.00 N ATOM 310 CA ARG A 78 -5.894 -8.144 1.795 1.00 0.00 C ATOM 311 C ARG A 78 -7.130 -7.492 2.349 1.00 0.00 C ATOM 312 O ARG A 78 -7.231 -7.415 3.572 1.00 0.00 O ATOM 313 CB ARG A 78 -6.082 -9.672 1.857 1.00 0.00 C ATOM 314 CG ARG A 78 -5.211 -10.457 0.857 1.00 0.00 C ATOM 315 CD ARG A 78 -3.699 -10.245 1.003 1.00 0.00 C ATOM 316 NE ARG A 78 -3.011 -11.183 0.070 1.00 0.00 N ATOM 317 CZ ARG A 78 -1.676 -11.437 0.192 1.00 0.00 C ATOM 318 NH1 ARG A 78 -0.946 -10.849 1.185 1.00 0.00 N ATOM 319 NH2 ARG A 78 -1.064 -12.285 -0.687 1.00 0.00 N ATOM 0 H ARG A 78 -4.597 -8.253 3.422 1.00 0.00 H new ATOM 0 HA ARG A 78 -5.688 -7.903 0.752 1.00 0.00 H new ATOM 0 HB2 ARG A 78 -5.854 -10.014 2.867 1.00 0.00 H new ATOM 0 HB3 ARG A 78 -7.130 -9.906 1.670 1.00 0.00 H new ATOM 0 HG2 ARG A 78 -5.425 -11.520 0.969 1.00 0.00 H new ATOM 0 HG3 ARG A 78 -5.505 -10.177 -0.155 1.00 0.00 H new ATOM 0 HD2 ARG A 78 -3.434 -9.213 0.770 1.00 0.00 H new ATOM 0 HD3 ARG A 78 -3.385 -10.431 2.030 1.00 0.00 H new ATOM 0 HE ARG A 78 -3.545 -11.641 -0.669 1.00 0.00 H new ATOM 0 HH11 ARG A 78 -1.398 -10.214 1.843 1.00 0.00 H new ATOM 0 HH12 ARG A 78 0.052 -11.045 1.269 1.00 0.00 H new ATOM 0 HH21 ARG A 78 -1.605 -12.726 -1.431 1.00 0.00 H new ATOM 0 HH22 ARG A 78 -0.066 -12.477 -0.599 1.00 0.00 H new ATOM 333 N PRO A 79 -8.111 -7.034 1.590 1.00 0.00 N ATOM 334 CA PRO A 79 -8.146 -6.977 0.152 1.00 0.00 C ATOM 335 C PRO A 79 -7.365 -5.765 -0.299 1.00 0.00 C ATOM 336 O PRO A 79 -6.434 -5.945 -1.081 1.00 0.00 O ATOM 337 CB PRO A 79 -9.635 -6.864 -0.196 1.00 0.00 C ATOM 338 CG PRO A 79 -10.315 -6.324 1.069 1.00 0.00 C ATOM 339 CD PRO A 79 -9.406 -6.807 2.197 1.00 0.00 C ATOM 0 HA PRO A 79 -7.701 -7.843 -0.338 1.00 0.00 H new ATOM 0 HB2 PRO A 79 -9.790 -6.193 -1.041 1.00 0.00 H new ATOM 0 HB3 PRO A 79 -10.046 -7.833 -0.479 1.00 0.00 H new ATOM 0 HG2 PRO A 79 -10.390 -5.237 1.051 1.00 0.00 H new ATOM 0 HG3 PRO A 79 -11.328 -6.711 1.176 1.00 0.00 H new ATOM 0 HD2 PRO A 79 -9.341 -6.064 2.992 1.00 0.00 H new ATOM 0 HD3 PRO A 79 -9.793 -7.721 2.647 1.00 0.00 H new ATOM 347 N HIS A 80 -7.733 -4.543 0.149 1.00 0.00 N ATOM 348 CA HIS A 80 -7.107 -3.324 -0.278 1.00 0.00 C ATOM 349 C HIS A 80 -6.061 -2.984 0.726 1.00 0.00 C ATOM 350 O HIS A 80 -6.117 -3.472 1.852 1.00 0.00 O ATOM 351 CB HIS A 80 -8.094 -2.150 -0.310 1.00 0.00 C ATOM 352 CG HIS A 80 -9.533 -2.576 -0.255 1.00 0.00 C ATOM 353 ND1 HIS A 80 -10.422 -2.106 0.687 1.00 0.00 N ATOM 354 CD2 HIS A 80 -10.260 -3.381 -1.080 1.00 0.00 C ATOM 355 CE1 HIS A 80 -11.631 -2.647 0.388 1.00 0.00 C ATOM 356 NE2 HIS A 80 -11.583 -3.426 -0.677 1.00 0.00 N ATOM 0 H HIS A 80 -8.484 -4.401 0.824 1.00 0.00 H new ATOM 0 HA HIS A 80 -6.709 -3.476 -1.281 1.00 0.00 H new ATOM 0 HB2 HIS A 80 -7.887 -1.488 0.531 1.00 0.00 H new ATOM 0 HB3 HIS A 80 -7.929 -1.571 -1.219 1.00 0.00 H new ATOM 0 HD2 HIS A 80 -9.859 -3.911 -1.931 1.00 0.00 H new ATOM 0 HE1 HIS A 80 -12.530 -2.461 0.957 1.00 0.00 H new ATOM 0 HE2 HIS A 80 -12.349 -3.945 -1.106 1.00 0.00 H new ATOM 364 N CYS A 81 -5.084 -2.127 0.339 1.00 0.00 N ATOM 365 CA CYS A 81 -3.958 -1.860 1.202 1.00 0.00 C ATOM 366 C CYS A 81 -4.312 -0.626 1.962 1.00 0.00 C ATOM 367 O CYS A 81 -5.302 0.020 1.632 1.00 0.00 O ATOM 368 CB CYS A 81 -2.622 -1.669 0.447 1.00 0.00 C ATOM 369 SG CYS A 81 -2.312 0.023 -0.125 1.00 0.00 S ATOM 0 H CYS A 81 -5.071 -1.629 -0.551 1.00 0.00 H new ATOM 0 HA CYS A 81 -3.786 -2.720 1.849 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -1.804 -1.973 1.100 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -2.608 -2.338 -0.414 1.00 0.00 H new ATOM 374 N GLN A 82 -3.513 -0.275 2.999 1.00 0.00 N ATOM 375 CA GLN A 82 -3.813 0.784 3.939 1.00 0.00 C ATOM 376 C GLN A 82 -3.893 2.157 3.342 1.00 0.00 C ATOM 377 O GLN A 82 -4.564 3.019 3.905 1.00 0.00 O ATOM 378 CB GLN A 82 -2.769 0.908 5.061 1.00 0.00 C ATOM 379 CG GLN A 82 -2.621 -0.382 5.862 1.00 0.00 C ATOM 380 CD GLN A 82 -1.437 -0.268 6.818 1.00 0.00 C ATOM 381 OE1 GLN A 82 -1.040 0.823 7.244 1.00 0.00 O ATOM 382 NE2 GLN A 82 -0.863 -1.465 7.147 1.00 0.00 N ATOM 0 H GLN A 82 -2.627 -0.743 3.192 1.00 0.00 H new ATOM 0 HA GLN A 82 -4.789 0.474 4.312 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -1.805 1.177 4.629 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -3.055 1.718 5.732 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -3.535 -0.579 6.423 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -2.474 -1.225 5.186 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -1.237 -2.333 6.762 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -0.061 -1.490 7.777 1.00 0.00 H new ATOM 391 N GLN A 83 -3.204 2.386 2.204 1.00 0.00 N ATOM 392 CA GLN A 83 -3.284 3.625 1.491 1.00 0.00 C ATOM 393 C GLN A 83 -4.642 3.756 0.870 1.00 0.00 C ATOM 394 O GLN A 83 -5.353 4.714 1.167 1.00 0.00 O ATOM 395 CB GLN A 83 -2.182 3.779 0.424 1.00 0.00 C ATOM 396 CG GLN A 83 -2.154 5.158 -0.244 1.00 0.00 C ATOM 397 CD GLN A 83 -0.793 5.314 -0.919 1.00 0.00 C ATOM 398 OE1 GLN A 83 0.232 5.439 -0.237 1.00 0.00 O ATOM 399 NE2 GLN A 83 -0.793 5.300 -2.285 1.00 0.00 N ATOM 0 H GLN A 83 -2.583 1.700 1.774 1.00 0.00 H new ATOM 0 HA GLN A 83 -3.124 4.428 2.211 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -1.213 3.590 0.886 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -2.323 3.017 -0.343 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -2.957 5.246 -0.976 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -2.308 5.945 0.494 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -1.671 5.194 -2.794 1.00 0.00 H new ATOM 0 HE22 GLN A 83 0.085 5.396 -2.796 1.00 0.00 H new ATOM 408 N CYS A 84 -5.055 2.813 -0.012 1.00 0.00 N ATOM 409 CA CYS A 84 -6.254 2.931 -0.732 1.00 0.00 C ATOM 410 C CYS A 84 -7.498 2.444 -0.056 1.00 0.00 C ATOM 411 O CYS A 84 -8.571 2.511 -0.650 1.00 0.00 O ATOM 412 CB CYS A 84 -6.016 2.224 -2.028 1.00 0.00 C ATOM 413 SG CYS A 84 -4.257 2.351 -2.545 1.00 0.00 S ATOM 0 H CYS A 84 -4.531 1.961 -0.213 1.00 0.00 H new ATOM 0 HA CYS A 84 -6.474 3.992 -0.850 1.00 0.00 H new ATOM 0 HB2 CYS A 84 -6.293 1.175 -1.928 1.00 0.00 H new ATOM 0 HB3 CYS A 84 -6.656 2.651 -2.800 1.00 0.00 H new ATOM 418 N THR A 85 -7.416 1.996 1.213 1.00 0.00 N ATOM 419 CA THR A 85 -8.606 1.844 2.001 1.00 0.00 C ATOM 420 C THR A 85 -8.992 3.238 2.409 1.00 0.00 C ATOM 421 O THR A 85 -10.171 3.588 2.419 1.00 0.00 O ATOM 422 CB THR A 85 -8.429 0.997 3.245 1.00 0.00 C ATOM 423 OG1 THR A 85 -7.881 -0.263 2.893 1.00 0.00 O ATOM 424 CG2 THR A 85 -9.783 0.744 3.938 1.00 0.00 C ATOM 0 H THR A 85 -6.548 1.744 1.686 1.00 0.00 H new ATOM 0 HA THR A 85 -9.359 1.326 1.407 1.00 0.00 H new ATOM 0 HB THR A 85 -7.765 1.535 3.921 1.00 0.00 H new ATOM 0 HG1 THR A 85 -6.994 -0.135 2.496 1.00 0.00 H new ATOM 0 HG21 THR A 85 -9.628 0.134 4.828 1.00 0.00 H new ATOM 0 HG22 THR A 85 -10.229 1.697 4.224 1.00 0.00 H new ATOM 0 HG23 THR A 85 -10.451 0.222 3.252 1.00 0.00 H new ATOM 432 N LYS A 86 -7.972 4.058 2.757 1.00 0.00 N ATOM 433 CA LYS A 86 -8.151 5.391 3.235 1.00 0.00 C ATOM 434 C LYS A 86 -8.549 6.379 2.174 1.00 0.00 C ATOM 435 O LYS A 86 -9.406 7.215 2.461 1.00 0.00 O ATOM 436 CB LYS A 86 -6.933 5.928 3.974 1.00 0.00 C ATOM 437 CG LYS A 86 -6.687 5.248 5.330 1.00 0.00 C ATOM 438 CD LYS A 86 -5.374 5.679 6.008 1.00 0.00 C ATOM 439 CE LYS A 86 -5.341 7.143 6.465 1.00 0.00 C ATOM 440 NZ LYS A 86 -6.394 7.398 7.472 1.00 0.00 N ATOM 0 H LYS A 86 -6.993 3.777 2.701 1.00 0.00 H new ATOM 0 HA LYS A 86 -8.982 5.295 3.934 1.00 0.00 H new ATOM 0 HB2 LYS A 86 -6.051 5.798 3.347 1.00 0.00 H new ATOM 0 HB3 LYS A 86 -7.057 6.999 4.131 1.00 0.00 H new ATOM 0 HG2 LYS A 86 -7.520 5.473 5.996 1.00 0.00 H new ATOM 0 HG3 LYS A 86 -6.675 4.167 5.188 1.00 0.00 H new ATOM 0 HD2 LYS A 86 -5.200 5.038 6.872 1.00 0.00 H new ATOM 0 HD3 LYS A 86 -4.550 5.510 5.315 1.00 0.00 H new ATOM 0 HE2 LYS A 86 -4.363 7.376 6.886 1.00 0.00 H new ATOM 0 HE3 LYS A 86 -5.483 7.801 5.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 -6.242 8.331 7.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 -7.327 7.378 7.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 -6.355 6.665 8.208 1.00 0.00 H new ATOM 454 N THR A 87 -7.961 6.342 0.941 1.00 0.00 N ATOM 455 CA THR A 87 -8.326 7.323 -0.045 1.00 0.00 C ATOM 456 C THR A 87 -9.436 6.740 -0.866 1.00 0.00 C ATOM 457 O THR A 87 -10.225 7.479 -1.454 1.00 0.00 O ATOM 458 CB THR A 87 -7.177 7.883 -0.866 1.00 0.00 C ATOM 459 OG1 THR A 87 -7.664 8.648 -1.959 1.00 0.00 O ATOM 460 CG2 THR A 87 -6.227 6.788 -1.379 1.00 0.00 C ATOM 0 H THR A 87 -7.263 5.660 0.644 1.00 0.00 H new ATOM 0 HA THR A 87 -8.670 8.220 0.469 1.00 0.00 H new ATOM 0 HB THR A 87 -6.605 8.527 -0.198 1.00 0.00 H new ATOM 0 HG1 THR A 87 -6.908 9.001 -2.474 1.00 0.00 H new ATOM 0 HG21 THR A 87 -5.425 7.245 -1.959 1.00 0.00 H new ATOM 0 HG22 THR A 87 -5.801 6.250 -0.532 1.00 0.00 H new ATOM 0 HG23 THR A 87 -6.780 6.092 -2.010 1.00 0.00 H new ATOM 468 N GLY A 88 -9.561 5.391 -0.876 1.00 0.00 N ATOM 469 CA GLY A 88 -10.720 4.772 -1.441 1.00 0.00 C ATOM 470 C GLY A 88 -10.404 4.459 -2.854 1.00 0.00 C ATOM 471 O GLY A 88 -11.239 4.667 -3.733 1.00 0.00 O ATOM 0 H GLY A 88 -8.869 4.744 -0.498 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -10.977 3.865 -0.894 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -11.581 5.437 -1.377 1.00 0.00 H new ATOM 475 N VAL A 89 -9.169 3.940 -3.088 1.00 0.00 N ATOM 476 CA VAL A 89 -8.771 3.467 -4.384 1.00 0.00 C ATOM 477 C VAL A 89 -8.540 2.079 -4.292 1.00 0.00 C ATOM 478 O VAL A 89 -7.481 1.614 -4.689 1.00 0.00 O ATOM 479 CB VAL A 89 -7.604 4.054 -5.151 1.00 0.00 C ATOM 480 CG1 VAL A 89 -7.904 5.481 -4.922 1.00 0.00 C ATOM 481 CG2 VAL A 89 -6.115 4.021 -4.779 1.00 0.00 C ATOM 0 H VAL A 89 -8.448 3.851 -2.372 1.00 0.00 H new ATOM 0 HA VAL A 89 -9.617 3.811 -4.978 1.00 0.00 H new ATOM 0 HB VAL A 89 -7.600 3.482 -6.079 1.00 0.00 H new ATOM 0 HG11 VAL A 89 -7.149 6.095 -5.413 1.00 0.00 H new ATOM 0 HG12 VAL A 89 -8.886 5.717 -5.332 1.00 0.00 H new ATOM 0 HG13 VAL A 89 -7.898 5.687 -3.852 1.00 0.00 H new ATOM 0 HG21 VAL A 89 -5.537 4.536 -5.546 1.00 0.00 H new ATOM 0 HG22 VAL A 89 -5.969 4.518 -3.820 1.00 0.00 H new ATOM 0 HG23 VAL A 89 -5.781 2.986 -4.707 1.00 0.00 H new ATOM 491 N ALA A 90 -9.537 1.350 -3.807 1.00 0.00 N ATOM 492 CA ALA A 90 -9.277 -0.024 -3.790 1.00 0.00 C ATOM 493 C ALA A 90 -9.412 -0.460 -5.251 1.00 0.00 C ATOM 494 O ALA A 90 -8.781 -1.430 -5.666 1.00 0.00 O ATOM 495 CB ALA A 90 -10.302 -0.832 -3.009 1.00 0.00 C ATOM 0 H ALA A 90 -10.439 1.673 -3.458 1.00 0.00 H new ATOM 0 HA ALA A 90 -8.306 -0.195 -3.326 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -10.034 -1.888 -3.041 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -10.320 -0.493 -1.973 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -11.288 -0.695 -3.453 1.00 0.00 H new ATOM 501 N HIS A 91 -10.178 0.346 -6.057 1.00 0.00 N ATOM 502 CA HIS A 91 -10.360 0.254 -7.472 1.00 0.00 C ATOM 503 C HIS A 91 -9.048 0.353 -8.149 1.00 0.00 C ATOM 504 O HIS A 91 -8.782 -0.467 -9.028 1.00 0.00 O ATOM 505 CB HIS A 91 -11.279 1.344 -8.078 1.00 0.00 C ATOM 506 CG HIS A 91 -10.908 2.777 -7.926 1.00 0.00 C ATOM 507 ND1 HIS A 91 -10.189 3.595 -8.769 1.00 0.00 N ATOM 508 CD2 HIS A 91 -11.201 3.531 -6.864 1.00 0.00 C ATOM 509 CE1 HIS A 91 -10.066 4.790 -8.132 1.00 0.00 C ATOM 510 NE2 HIS A 91 -10.689 4.801 -6.977 1.00 0.00 N ATOM 0 H HIS A 91 -10.708 1.124 -5.663 1.00 0.00 H new ATOM 0 HA HIS A 91 -10.845 -0.708 -7.635 1.00 0.00 H new ATOM 0 HB2 HIS A 91 -11.369 1.140 -9.145 1.00 0.00 H new ATOM 0 HB3 HIS A 91 -12.271 1.215 -7.644 1.00 0.00 H new ATOM 0 HD2 HIS A 91 -11.773 3.184 -6.016 1.00 0.00 H new ATOM 0 HE1 HIS A 91 -9.519 5.632 -8.530 1.00 0.00 H new ATOM 0 HE2 HIS A 91 -10.774 5.573 -6.316 1.00 0.00 H new ATOM 518 N LEU A 92 -8.186 1.333 -7.748 1.00 0.00 N ATOM 519 CA LEU A 92 -6.869 1.298 -8.369 1.00 0.00 C ATOM 520 C LEU A 92 -5.921 0.328 -7.778 1.00 0.00 C ATOM 521 O LEU A 92 -4.880 0.020 -8.359 1.00 0.00 O ATOM 522 CB LEU A 92 -6.084 2.600 -8.362 1.00 0.00 C ATOM 523 CG LEU A 92 -6.788 3.695 -9.147 1.00 0.00 C ATOM 524 CD1 LEU A 92 -6.912 4.937 -8.287 1.00 0.00 C ATOM 525 CD2 LEU A 92 -6.119 3.965 -10.495 1.00 0.00 C ATOM 0 H LEU A 92 -8.366 2.074 -7.070 1.00 0.00 H new ATOM 0 HA LEU A 92 -7.176 1.025 -9.378 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -5.937 2.929 -7.333 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -5.095 2.429 -8.786 1.00 0.00 H new ATOM 0 HG LEU A 92 -7.794 3.356 -9.395 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -7.417 5.721 -8.851 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -7.490 4.704 -7.393 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -5.919 5.280 -7.998 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -6.659 4.755 -11.017 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -5.087 4.277 -10.333 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -6.133 3.056 -11.097 1.00 0.00 H new ATOM 537 N CYS A 93 -6.266 -0.120 -6.581 1.00 0.00 N ATOM 538 CA CYS A 93 -5.348 -0.859 -5.744 1.00 0.00 C ATOM 539 C CYS A 93 -5.287 -2.292 -6.122 1.00 0.00 C ATOM 540 O CYS A 93 -6.167 -3.080 -5.777 1.00 0.00 O ATOM 541 CB CYS A 93 -5.628 -0.782 -4.234 1.00 0.00 C ATOM 542 SG CYS A 93 -4.372 -1.628 -3.256 1.00 0.00 S ATOM 0 H CYS A 93 -7.188 0.020 -6.168 1.00 0.00 H new ATOM 0 HA CYS A 93 -4.395 -0.362 -5.926 1.00 0.00 H new ATOM 0 HB2 CYS A 93 -5.678 0.263 -3.930 1.00 0.00 H new ATOM 0 HB3 CYS A 93 -6.603 -1.222 -4.026 1.00 0.00 H new ATOM 547 N HIS A 94 -4.199 -2.656 -6.830 1.00 0.00 N ATOM 548 CA HIS A 94 -3.922 -4.033 -7.087 1.00 0.00 C ATOM 549 C HIS A 94 -2.454 -4.181 -7.136 1.00 0.00 C ATOM 550 O HIS A 94 -1.775 -3.415 -7.809 1.00 0.00 O ATOM 551 CB HIS A 94 -4.383 -4.537 -8.457 1.00 0.00 C ATOM 552 CG HIS A 94 -5.874 -4.610 -8.573 1.00 0.00 C ATOM 553 ND1 HIS A 94 -6.655 -5.546 -7.932 1.00 0.00 N ATOM 554 CD2 HIS A 94 -6.740 -3.769 -9.200 1.00 0.00 C ATOM 555 CE1 HIS A 94 -7.946 -5.231 -8.209 1.00 0.00 C ATOM 556 NE2 HIS A 94 -8.048 -4.159 -8.973 1.00 0.00 N ATOM 0 H HIS A 94 -3.520 -2.002 -7.219 1.00 0.00 H new ATOM 0 HA HIS A 94 -4.442 -4.590 -6.308 1.00 0.00 H new ATOM 0 HB2 HIS A 94 -3.994 -3.877 -9.232 1.00 0.00 H new ATOM 0 HB3 HIS A 94 -3.960 -5.525 -8.638 1.00 0.00 H new ATOM 0 HD2 HIS A 94 -6.447 -2.915 -9.793 1.00 0.00 H new ATOM 0 HE1 HIS A 94 -8.793 -5.793 -7.846 1.00 0.00 H new ATOM 0 HE2 HIS A 94 -8.900 -3.717 -9.318 1.00 0.00 H new ATOM 564 N TYR A 95 -1.939 -5.207 -6.446 1.00 0.00 N ATOM 565 CA TYR A 95 -0.581 -5.612 -6.565 1.00 0.00 C ATOM 566 C TYR A 95 -0.610 -6.714 -7.558 1.00 0.00 C ATOM 567 O TYR A 95 -1.581 -7.462 -7.649 1.00 0.00 O ATOM 568 CB TYR A 95 0.055 -6.172 -5.282 1.00 0.00 C ATOM 569 CG TYR A 95 -0.818 -5.926 -4.087 1.00 0.00 C ATOM 570 CD1 TYR A 95 -1.941 -6.704 -3.840 1.00 0.00 C ATOM 571 CD2 TYR A 95 -0.529 -4.879 -3.221 1.00 0.00 C ATOM 572 CE1 TYR A 95 -2.833 -6.351 -2.845 1.00 0.00 C ATOM 573 CE2 TYR A 95 -1.433 -4.517 -2.254 1.00 0.00 C ATOM 574 CZ TYR A 95 -2.595 -5.228 -2.086 1.00 0.00 C ATOM 575 OH TYR A 95 -3.531 -4.795 -1.134 1.00 0.00 O ATOM 0 H TYR A 95 -2.481 -5.769 -5.789 1.00 0.00 H new ATOM 0 HA TYR A 95 0.015 -4.738 -6.829 1.00 0.00 H new ATOM 0 HB2 TYR A 95 0.226 -7.243 -5.396 1.00 0.00 H new ATOM 0 HB3 TYR A 95 1.029 -5.709 -5.125 1.00 0.00 H new ATOM 0 HD1 TYR A 95 -2.119 -7.591 -4.429 1.00 0.00 H new ATOM 0 HD2 TYR A 95 0.408 -4.349 -3.309 1.00 0.00 H new ATOM 0 HE1 TYR A 95 -3.711 -6.953 -2.664 1.00 0.00 H new ATOM 0 HE2 TYR A 95 -1.229 -3.666 -1.621 1.00 0.00 H new ATOM 0 HH TYR A 95 -3.595 -5.456 -0.414 1.00 0.00 H new ATOM 585 N MET A 96 0.474 -6.811 -8.338 1.00 0.00 N ATOM 586 CA MET A 96 0.493 -7.686 -9.475 1.00 0.00 C ATOM 587 C MET A 96 1.910 -7.977 -9.844 1.00 0.00 C ATOM 588 O MET A 96 2.826 -7.306 -9.368 1.00 0.00 O ATOM 589 CB MET A 96 -0.212 -7.071 -10.709 1.00 0.00 C ATOM 590 CG MET A 96 0.319 -5.687 -11.135 1.00 0.00 C ATOM 591 SD MET A 96 -0.583 -4.963 -12.538 1.00 0.00 S ATOM 592 CE MET A 96 0.121 -6.036 -13.826 1.00 0.00 C ATOM 0 H MET A 96 1.337 -6.289 -8.188 1.00 0.00 H new ATOM 0 HA MET A 96 -0.043 -8.592 -9.194 1.00 0.00 H new ATOM 0 HB2 MET A 96 -0.109 -7.758 -11.549 1.00 0.00 H new ATOM 0 HB3 MET A 96 -1.278 -6.986 -10.496 1.00 0.00 H new ATOM 0 HG2 MET A 96 0.259 -5.007 -10.285 1.00 0.00 H new ATOM 0 HG3 MET A 96 1.373 -5.777 -11.398 1.00 0.00 H new ATOM 0 HE1 MET A 96 0.596 -5.422 -14.591 1.00 0.00 H new ATOM 0 HE2 MET A 96 0.862 -6.700 -13.381 1.00 0.00 H new ATOM 0 HE3 MET A 96 -0.673 -6.630 -14.279 1.00 0.00 H new ATOM 602 N GLU A 97 2.074 -8.976 -10.747 1.00 0.00 N ATOM 603 CA GLU A 97 3.293 -9.319 -11.436 1.00 0.00 C ATOM 604 C GLU A 97 4.295 -9.912 -10.494 1.00 0.00 C ATOM 605 O GLU A 97 5.159 -9.216 -9.963 1.00 0.00 O ATOM 606 CB GLU A 97 3.916 -8.136 -12.222 1.00 0.00 C ATOM 607 CG GLU A 97 4.957 -8.534 -13.282 1.00 0.00 C ATOM 608 CD GLU A 97 4.281 -9.312 -14.405 1.00 0.00 C ATOM 609 OE1 GLU A 97 3.330 -8.762 -15.023 1.00 0.00 O ATOM 610 OE2 GLU A 97 4.719 -10.463 -14.665 1.00 0.00 O ATOM 0 H GLU A 97 1.300 -9.585 -11.012 1.00 0.00 H new ATOM 0 HA GLU A 97 3.014 -10.067 -12.178 1.00 0.00 H new ATOM 0 HB2 GLU A 97 3.114 -7.583 -12.712 1.00 0.00 H new ATOM 0 HB3 GLU A 97 4.385 -7.455 -11.512 1.00 0.00 H new ATOM 0 HG2 GLU A 97 5.439 -7.643 -13.684 1.00 0.00 H new ATOM 0 HG3 GLU A 97 5.739 -9.141 -12.826 1.00 0.00 H new ATOM 617 N GLN A 98 4.202 -11.243 -10.294 1.00 0.00 N ATOM 618 CA GLN A 98 5.118 -11.969 -9.459 1.00 0.00 C ATOM 619 C GLN A 98 5.595 -13.138 -10.254 1.00 0.00 C ATOM 620 O GLN A 98 6.348 -13.976 -9.759 1.00 0.00 O ATOM 621 CB GLN A 98 4.481 -12.491 -8.153 1.00 0.00 C ATOM 622 CG GLN A 98 3.156 -13.241 -8.342 1.00 0.00 C ATOM 623 CD GLN A 98 2.660 -13.661 -6.960 1.00 0.00 C ATOM 624 OE1 GLN A 98 2.289 -12.825 -6.128 1.00 0.00 O ATOM 625 NE2 GLN A 98 2.660 -15.008 -6.724 1.00 0.00 N ATOM 0 H GLN A 98 3.480 -11.825 -10.718 1.00 0.00 H new ATOM 0 HA GLN A 98 5.920 -11.292 -9.164 1.00 0.00 H new ATOM 0 HB2 GLN A 98 5.191 -13.154 -7.658 1.00 0.00 H new ATOM 0 HB3 GLN A 98 4.313 -11.647 -7.484 1.00 0.00 H new ATOM 0 HG2 GLN A 98 2.422 -12.603 -8.834 1.00 0.00 H new ATOM 0 HG3 GLN A 98 3.298 -14.114 -8.979 1.00 0.00 H new ATOM 0 HE21 GLN A 98 2.977 -15.653 -7.448 1.00 0.00 H new ATOM 0 HE22 GLN A 98 2.343 -15.368 -5.824 1.00 0.00 H new ATOM 634 N THR A 99 5.143 -13.209 -11.523 1.00 0.00 N ATOM 635 CA THR A 99 5.377 -14.341 -12.373 1.00 0.00 C ATOM 636 C THR A 99 6.572 -14.069 -13.242 1.00 0.00 C ATOM 637 O THR A 99 7.123 -14.980 -13.862 1.00 0.00 O ATOM 638 CB THR A 99 4.148 -14.696 -13.186 1.00 0.00 C ATOM 639 OG1 THR A 99 4.385 -15.835 -13.999 1.00 0.00 O ATOM 640 CG2 THR A 99 3.672 -13.512 -14.053 1.00 0.00 C ATOM 0 H THR A 99 4.604 -12.465 -11.967 1.00 0.00 H new ATOM 0 HA THR A 99 5.589 -15.213 -11.754 1.00 0.00 H new ATOM 0 HB THR A 99 3.355 -14.932 -12.477 1.00 0.00 H new ATOM 0 HG1 THR A 99 5.350 -15.983 -14.082 1.00 0.00 H new ATOM 0 HG21 THR A 99 2.789 -13.808 -14.620 1.00 0.00 H new ATOM 0 HG22 THR A 99 3.424 -12.667 -13.411 1.00 0.00 H new ATOM 0 HG23 THR A 99 4.466 -13.223 -14.742 1.00 0.00 H new ATOM 648 N TRP A 100 7.012 -12.794 -13.295 1.00 0.00 N ATOM 649 CA TRP A 100 8.169 -12.420 -14.059 1.00 0.00 C ATOM 650 C TRP A 100 9.421 -13.024 -13.427 1.00 0.00 C ATOM 651 O TRP A 100 9.522 -13.026 -12.171 1.00 0.00 O ATOM 652 CB TRP A 100 8.370 -10.895 -14.178 1.00 0.00 C ATOM 653 CG TRP A 100 8.720 -10.196 -12.880 1.00 0.00 C ATOM 654 CD1 TRP A 100 7.986 -10.101 -11.734 1.00 0.00 C ATOM 655 CD2 TRP A 100 9.949 -9.494 -12.632 1.00 0.00 C ATOM 656 NE1 TRP A 100 8.664 -9.365 -10.799 1.00 0.00 N ATOM 657 CE2 TRP A 100 9.877 -8.989 -11.334 1.00 0.00 C ATOM 658 CE3 TRP A 100 11.049 -9.287 -13.417 1.00 0.00 C ATOM 659 CZ2 TRP A 100 10.903 -8.263 -10.802 1.00 0.00 C ATOM 660 CZ3 TRP A 100 12.087 -8.558 -12.877 1.00 0.00 C ATOM 661 CH2 TRP A 100 12.015 -8.053 -11.591 1.00 0.00 C ATOM 0 H TRP A 100 6.564 -12.019 -12.806 1.00 0.00 H new ATOM 0 HA TRP A 100 8.002 -12.805 -15.065 1.00 0.00 H new ATOM 0 HB2 TRP A 100 9.161 -10.703 -14.903 1.00 0.00 H new ATOM 0 HB3 TRP A 100 7.457 -10.453 -14.578 1.00 0.00 H new ATOM 0 HD1 TRP A 100 7.011 -10.542 -11.586 1.00 0.00 H new ATOM 0 HE1 TRP A 100 8.328 -9.134 -9.864 1.00 0.00 H new ATOM 0 HE3 TRP A 100 11.103 -9.680 -14.422 1.00 0.00 H new ATOM 0 HZ2 TRP A 100 10.846 -7.867 -9.799 1.00 0.00 H new ATOM 0 HZ3 TRP A 100 12.972 -8.378 -13.469 1.00 0.00 H new ATOM 0 HH2 TRP A 100 12.844 -7.484 -11.198 1.00 0.00 H new TER 672 TRP A 100 HETATM 673 ZN ZN A 127 -0.418 0.024 -1.755 1.00 0.00 ZN HETATM 674 ZN ZN A 128 -2.898 0.250 -2.540 1.00 0.00 ZN