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= -0.721 K(o=0.26,f=-0.6) USER MOD Set 1.2: A 85 THR OG1 : rot 67:sc= 0.981 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0882) USER MOD Single : A 76 LYS NZ :NH3+ -164:sc= -0.0149 (180deg=-0.221) USER MOD Single : A 82 GLN : amide:sc= -0.602 K(o=-0.6,f=0) USER MOD Single : A 83 GLN : amide:sc= -0.15 X(o=-0.15,f=-0.14) USER MOD Single : A 86 LYS NZ :NH3+ 170:sc= -0.0202 (180deg=-0.154) USER MOD Single : A 87 THR OG1 : rot 180:sc= 0 USER MOD Single : A 91 HIS : no HD1:sc= -1.41 K(o=-1.4,f=-2.3!) USER MOD Single : A 94 HIS : no HD1:sc=-0.00135 X(o=-0.0013,f=-0.0013) USER MOD Single : A 95 TYR OH : rot -150:sc= 1.33 USER MOD Single : A 96 MET CE :methyl -172:sc= 0 (180deg=-0.0292) USER MOD Single : A 98 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 99 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 60 13.185 -7.922 -5.853 1.00 0.00 N ATOM 2 CA ILE A 60 12.448 -6.805 -5.240 1.00 0.00 C ATOM 3 C ILE A 60 11.125 -7.319 -4.750 1.00 0.00 C ATOM 4 O ILE A 60 10.668 -8.340 -5.261 1.00 0.00 O ATOM 5 CB ILE A 60 12.244 -5.676 -6.244 1.00 0.00 C ATOM 6 CG1 ILE A 60 11.602 -6.061 -7.611 1.00 0.00 C ATOM 7 CG2 ILE A 60 13.578 -4.915 -6.379 1.00 0.00 C ATOM 8 CD1 ILE A 60 12.544 -6.599 -8.698 1.00 0.00 C ATOM 0 HA ILE A 60 13.022 -6.403 -4.405 1.00 0.00 H new ATOM 0 HB ILE A 60 11.469 -5.024 -5.840 1.00 0.00 H new ATOM 0 HG12 ILE A 60 10.835 -6.813 -7.425 1.00 0.00 H new ATOM 0 HG13 ILE A 60 11.096 -5.181 -8.007 1.00 0.00 H new ATOM 0 HG21 ILE A 60 13.461 -4.100 -7.093 1.00 0.00 H new ATOM 0 HG22 ILE A 60 13.865 -4.510 -5.409 1.00 0.00 H new ATOM 0 HG23 ILE A 60 14.352 -5.597 -6.731 1.00 0.00 H new ATOM 0 HD11 ILE A 60 11.970 -6.828 -9.596 1.00 0.00 H new ATOM 0 HD12 ILE A 60 13.298 -5.847 -8.931 1.00 0.00 H new ATOM 0 HD13 ILE A 60 13.033 -7.505 -8.340 1.00 0.00 H new ATOM 19 N PRO A 61 10.473 -6.680 -3.786 1.00 0.00 N ATOM 20 CA PRO A 61 9.165 -7.075 -3.348 1.00 0.00 C ATOM 21 C PRO A 61 8.174 -6.492 -4.314 1.00 0.00 C ATOM 22 O PRO A 61 8.522 -5.632 -5.124 1.00 0.00 O ATOM 23 CB PRO A 61 9.008 -6.430 -1.968 1.00 0.00 C ATOM 24 CG PRO A 61 9.938 -5.215 -2.002 1.00 0.00 C ATOM 25 CD PRO A 61 11.072 -5.680 -2.916 1.00 0.00 C ATOM 0 HA PRO A 61 9.017 -8.154 -3.301 1.00 0.00 H new ATOM 0 HB2 PRO A 61 7.975 -6.134 -1.784 1.00 0.00 H new ATOM 0 HB3 PRO A 61 9.288 -7.121 -1.173 1.00 0.00 H new ATOM 0 HG2 PRO A 61 9.436 -4.332 -2.398 1.00 0.00 H new ATOM 0 HG3 PRO A 61 10.301 -4.956 -1.007 1.00 0.00 H new ATOM 0 HD2 PRO A 61 11.479 -4.849 -3.492 1.00 0.00 H new ATOM 0 HD3 PRO A 61 11.895 -6.102 -2.339 1.00 0.00 H new ATOM 33 N LEU A 62 6.909 -6.946 -4.204 1.00 0.00 N ATOM 34 CA LEU A 62 5.830 -6.462 -5.014 1.00 0.00 C ATOM 35 C LEU A 62 5.320 -5.176 -4.447 1.00 0.00 C ATOM 36 O LEU A 62 5.705 -4.742 -3.362 1.00 0.00 O ATOM 37 CB LEU A 62 4.639 -7.438 -5.051 1.00 0.00 C ATOM 38 CG LEU A 62 4.924 -8.761 -5.787 1.00 0.00 C ATOM 39 CD1 LEU A 62 3.741 -9.724 -5.592 1.00 0.00 C ATOM 40 CD2 LEU A 62 5.209 -8.522 -7.281 1.00 0.00 C ATOM 0 H LEU A 62 6.630 -7.666 -3.537 1.00 0.00 H new ATOM 0 HA LEU A 62 6.226 -6.340 -6.022 1.00 0.00 H new ATOM 0 HB2 LEU A 62 4.337 -7.663 -4.028 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.794 -6.944 -5.531 1.00 0.00 H new ATOM 0 HG LEU A 62 5.820 -9.213 -5.361 1.00 0.00 H new ATOM 0 HD11 LEU A 62 3.944 -10.660 -6.113 1.00 0.00 H new ATOM 0 HD12 LEU A 62 3.605 -9.923 -4.529 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.834 -9.273 -5.996 1.00 0.00 H new ATOM 0 HD21 LEU A 62 5.406 -9.476 -7.771 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.344 -8.047 -7.745 1.00 0.00 H new ATOM 0 HD23 LEU A 62 6.079 -7.873 -7.386 1.00 0.00 H new ATOM 52 N SER A 63 4.413 -4.536 -5.203 1.00 0.00 N ATOM 53 CA SER A 63 3.827 -3.297 -4.802 1.00 0.00 C ATOM 54 C SER A 63 2.714 -3.116 -5.756 1.00 0.00 C ATOM 55 O SER A 63 2.780 -3.601 -6.885 1.00 0.00 O ATOM 56 CB SER A 63 4.800 -2.100 -4.956 1.00 0.00 C ATOM 57 OG SER A 63 4.168 -0.856 -4.693 1.00 0.00 O ATOM 0 H SER A 63 4.082 -4.882 -6.104 1.00 0.00 H new ATOM 0 HA SER A 63 3.536 -3.325 -3.752 1.00 0.00 H new ATOM 0 HB2 SER A 63 5.642 -2.229 -4.275 1.00 0.00 H new ATOM 0 HB3 SER A 63 5.206 -2.092 -5.967 1.00 0.00 H new ATOM 0 HG SER A 63 4.818 -0.130 -4.800 1.00 0.00 H new ATOM 63 N CYS A 64 1.655 -2.415 -5.303 1.00 0.00 N ATOM 64 CA CYS A 64 0.492 -2.223 -6.088 1.00 0.00 C ATOM 65 C CYS A 64 0.702 -1.029 -6.957 1.00 0.00 C ATOM 66 O CYS A 64 1.680 -0.295 -6.805 1.00 0.00 O ATOM 67 CB CYS A 64 -0.776 -2.137 -5.223 1.00 0.00 C ATOM 68 SG CYS A 64 -0.995 -0.587 -4.336 1.00 0.00 S ATOM 0 H CYS A 64 1.615 -1.981 -4.381 1.00 0.00 H new ATOM 0 HA CYS A 64 0.327 -3.089 -6.730 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -1.644 -2.297 -5.862 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.759 -2.952 -4.499 1.00 0.00 H new ATOM 73 N THR A 65 -0.210 -0.856 -7.934 1.00 0.00 N ATOM 74 CA THR A 65 0.056 -0.075 -9.110 1.00 0.00 C ATOM 75 C THR A 65 0.024 1.402 -8.864 1.00 0.00 C ATOM 76 O THR A 65 0.611 2.154 -9.638 1.00 0.00 O ATOM 77 CB THR A 65 -0.897 -0.377 -10.238 1.00 0.00 C ATOM 78 OG1 THR A 65 -2.222 -0.026 -9.868 1.00 0.00 O ATOM 79 CG2 THR A 65 -0.835 -1.879 -10.572 1.00 0.00 C ATOM 0 H THR A 65 -1.145 -1.263 -7.909 1.00 0.00 H new ATOM 0 HA THR A 65 1.067 -0.367 -9.393 1.00 0.00 H new ATOM 0 HB THR A 65 -0.609 0.206 -11.113 1.00 0.00 H new ATOM 0 HG1 THR A 65 -2.832 -0.225 -10.609 1.00 0.00 H new ATOM 0 HG21 THR A 65 -1.524 -2.099 -11.388 1.00 0.00 H new ATOM 0 HG22 THR A 65 0.179 -2.143 -10.872 1.00 0.00 H new ATOM 0 HG23 THR A 65 -1.116 -2.459 -9.693 1.00 0.00 H new ATOM 87 N ILE A 66 -0.657 1.853 -7.788 1.00 0.00 N ATOM 88 CA ILE A 66 -0.710 3.247 -7.458 1.00 0.00 C ATOM 89 C ILE A 66 0.333 3.545 -6.445 1.00 0.00 C ATOM 90 O ILE A 66 0.877 4.645 -6.451 1.00 0.00 O ATOM 91 CB ILE A 66 -1.991 3.774 -6.883 1.00 0.00 C ATOM 92 CG1 ILE A 66 -3.191 2.817 -7.005 1.00 0.00 C ATOM 93 CG2 ILE A 66 -2.244 5.134 -7.559 1.00 0.00 C ATOM 94 CD1 ILE A 66 -3.192 1.719 -5.942 1.00 0.00 C ATOM 0 H ILE A 66 -1.171 1.249 -7.147 1.00 0.00 H new ATOM 0 HA ILE A 66 -0.578 3.733 -8.425 1.00 0.00 H new ATOM 0 HB ILE A 66 -1.884 3.881 -5.804 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -4.115 3.390 -6.928 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -3.183 2.358 -7.993 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -3.169 5.565 -7.175 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -1.414 5.807 -7.344 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -2.328 4.995 -8.637 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -4.062 1.078 -6.082 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -2.284 1.123 -6.034 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -3.230 2.172 -4.951 1.00 0.00 H new ATOM 106 N CYS A 67 0.625 2.571 -5.552 1.00 0.00 N ATOM 107 CA CYS A 67 1.580 2.735 -4.483 1.00 0.00 C ATOM 108 C CYS A 67 2.978 2.873 -4.999 1.00 0.00 C ATOM 109 O CYS A 67 3.803 3.512 -4.355 1.00 0.00 O ATOM 110 CB CYS A 67 1.635 1.569 -3.474 1.00 0.00 C ATOM 111 SG CYS A 67 0.191 1.506 -2.370 1.00 0.00 S ATOM 0 H CYS A 67 0.189 1.649 -5.572 1.00 0.00 H new ATOM 0 HA CYS A 67 1.223 3.635 -3.983 1.00 0.00 H new ATOM 0 HB2 CYS A 67 1.708 0.628 -4.020 1.00 0.00 H new ATOM 0 HB3 CYS A 67 2.540 1.660 -2.873 1.00 0.00 H new ATOM 116 N ARG A 68 3.278 2.280 -6.175 1.00 0.00 N ATOM 117 CA ARG A 68 4.569 2.404 -6.784 1.00 0.00 C ATOM 118 C ARG A 68 4.727 3.754 -7.444 1.00 0.00 C ATOM 119 O ARG A 68 5.848 4.242 -7.578 1.00 0.00 O ATOM 120 CB ARG A 68 4.817 1.289 -7.818 1.00 0.00 C ATOM 121 CG ARG A 68 6.300 1.051 -8.125 1.00 0.00 C ATOM 122 CD ARG A 68 6.524 -0.192 -8.988 1.00 0.00 C ATOM 123 NE ARG A 68 7.994 -0.378 -9.146 1.00 0.00 N ATOM 124 CZ ARG A 68 8.491 -1.469 -9.799 1.00 0.00 C ATOM 125 NH1 ARG A 68 7.646 -2.402 -10.326 1.00 0.00 N ATOM 126 NH2 ARG A 68 9.842 -1.626 -9.928 1.00 0.00 N ATOM 0 H ARG A 68 2.619 1.711 -6.706 1.00 0.00 H new ATOM 0 HA ARG A 68 5.309 2.307 -5.989 1.00 0.00 H new ATOM 0 HB2 ARG A 68 4.378 0.361 -7.451 1.00 0.00 H new ATOM 0 HB3 ARG A 68 4.300 1.542 -8.743 1.00 0.00 H new ATOM 0 HG2 ARG A 68 6.707 1.923 -8.636 1.00 0.00 H new ATOM 0 HG3 ARG A 68 6.849 0.945 -7.190 1.00 0.00 H new ATOM 0 HD2 ARG A 68 6.076 -1.068 -8.519 1.00 0.00 H new ATOM 0 HD3 ARG A 68 6.047 -0.073 -9.961 1.00 0.00 H new ATOM 0 HE ARG A 68 8.635 0.317 -8.763 1.00 0.00 H new ATOM 0 HH11 ARG A 68 6.637 -2.286 -10.233 1.00 0.00 H new ATOM 0 HH12 ARG A 68 8.024 -3.215 -10.813 1.00 0.00 H new ATOM 0 HH21 ARG A 68 10.476 -0.929 -9.537 1.00 0.00 H new ATOM 0 HH22 ARG A 68 10.217 -2.440 -10.415 1.00 0.00 H new ATOM 140 N LYS A 69 3.603 4.382 -7.867 1.00 0.00 N ATOM 141 CA LYS A 69 3.627 5.657 -8.535 1.00 0.00 C ATOM 142 C LYS A 69 3.828 6.792 -7.579 1.00 0.00 C ATOM 143 O LYS A 69 4.565 7.721 -7.910 1.00 0.00 O ATOM 144 CB LYS A 69 2.356 5.973 -9.345 1.00 0.00 C ATOM 145 CG LYS A 69 2.136 5.038 -10.543 1.00 0.00 C ATOM 146 CD LYS A 69 3.169 5.214 -11.665 1.00 0.00 C ATOM 147 CE LYS A 69 2.887 4.319 -12.875 1.00 0.00 C ATOM 148 NZ LYS A 69 3.901 4.551 -13.927 1.00 0.00 N ATOM 0 H LYS A 69 2.666 3.999 -7.743 1.00 0.00 H new ATOM 0 HA LYS A 69 4.469 5.565 -9.221 1.00 0.00 H new ATOM 0 HB2 LYS A 69 1.491 5.912 -8.685 1.00 0.00 H new ATOM 0 HB3 LYS A 69 2.411 7.001 -9.704 1.00 0.00 H new ATOM 0 HG2 LYS A 69 2.163 4.005 -10.196 1.00 0.00 H new ATOM 0 HG3 LYS A 69 1.139 5.211 -10.949 1.00 0.00 H new ATOM 0 HD2 LYS A 69 3.179 6.256 -11.984 1.00 0.00 H new ATOM 0 HD3 LYS A 69 4.163 4.990 -11.277 1.00 0.00 H new ATOM 0 HE2 LYS A 69 2.898 3.272 -12.573 1.00 0.00 H new ATOM 0 HE3 LYS A 69 1.891 4.527 -13.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 3.700 3.939 -14.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 3.870 5.547 -14.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 4.846 4.331 -13.553 1.00 0.00 H new ATOM 162 N ARG A 70 3.189 6.765 -6.380 1.00 0.00 N ATOM 163 CA ARG A 70 3.403 7.788 -5.402 1.00 0.00 C ATOM 164 C ARG A 70 4.721 7.552 -4.737 1.00 0.00 C ATOM 165 O ARG A 70 5.390 8.499 -4.325 1.00 0.00 O ATOM 166 CB ARG A 70 2.386 7.777 -4.250 1.00 0.00 C ATOM 167 CG ARG A 70 0.936 7.425 -4.607 1.00 0.00 C ATOM 168 CD ARG A 70 0.268 8.312 -5.660 1.00 0.00 C ATOM 169 NE ARG A 70 -1.187 7.992 -5.641 1.00 0.00 N ATOM 170 CZ ARG A 70 -2.075 8.736 -6.364 1.00 0.00 C ATOM 171 NH1 ARG A 70 -1.634 9.745 -7.170 1.00 0.00 N ATOM 172 NH2 ARG A 70 -3.411 8.463 -6.284 1.00 0.00 N ATOM 0 H ARG A 70 2.532 6.038 -6.098 1.00 0.00 H new ATOM 0 HA ARG A 70 3.328 8.728 -5.948 1.00 0.00 H new ATOM 0 HB2 ARG A 70 2.732 7.067 -3.499 1.00 0.00 H new ATOM 0 HB3 ARG A 70 2.391 8.762 -3.784 1.00 0.00 H new ATOM 0 HG2 ARG A 70 0.910 6.394 -4.960 1.00 0.00 H new ATOM 0 HG3 ARG A 70 0.339 7.465 -3.696 1.00 0.00 H new ATOM 0 HD2 ARG A 70 0.434 9.366 -5.437 1.00 0.00 H new ATOM 0 HD3 ARG A 70 0.691 8.124 -6.647 1.00 0.00 H new ATOM 0 HE ARG A 70 -1.524 7.208 -5.082 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -0.636 9.947 -7.235 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -2.302 10.297 -7.708 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -3.742 7.706 -5.686 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -4.078 9.016 -6.822 1.00 0.00 H new ATOM 186 N LYS A 71 5.082 6.254 -4.619 1.00 0.00 N ATOM 187 CA LYS A 71 6.247 5.733 -3.976 1.00 0.00 C ATOM 188 C LYS A 71 6.039 5.852 -2.505 1.00 0.00 C ATOM 189 O LYS A 71 6.741 6.569 -1.793 1.00 0.00 O ATOM 190 CB LYS A 71 7.596 6.304 -4.458 1.00 0.00 C ATOM 191 CG LYS A 71 8.811 5.434 -4.094 1.00 0.00 C ATOM 192 CD LYS A 71 8.736 4.004 -4.650 1.00 0.00 C ATOM 193 CE LYS A 71 10.072 3.263 -4.572 1.00 0.00 C ATOM 194 NZ LYS A 71 9.926 1.896 -5.121 1.00 0.00 N ATOM 0 H LYS A 71 4.503 5.511 -5.010 1.00 0.00 H new ATOM 0 HA LYS A 71 6.350 4.687 -4.264 1.00 0.00 H new ATOM 0 HB2 LYS A 71 7.561 6.426 -5.541 1.00 0.00 H new ATOM 0 HB3 LYS A 71 7.732 7.297 -4.030 1.00 0.00 H new ATOM 0 HG2 LYS A 71 9.715 5.913 -4.469 1.00 0.00 H new ATOM 0 HG3 LYS A 71 8.902 5.388 -3.009 1.00 0.00 H new ATOM 0 HD2 LYS A 71 7.983 3.444 -4.096 1.00 0.00 H new ATOM 0 HD3 LYS A 71 8.407 4.040 -5.688 1.00 0.00 H new ATOM 0 HE2 LYS A 71 10.833 3.809 -5.130 1.00 0.00 H new ATOM 0 HE3 LYS A 71 10.410 3.214 -3.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 10.838 1.400 -5.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 9.214 1.375 -4.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 9.623 1.951 -6.114 1.00 0.00 H new ATOM 208 N VAL A 72 5.020 5.104 -2.044 1.00 0.00 N ATOM 209 CA VAL A 72 4.669 4.947 -0.681 1.00 0.00 C ATOM 210 C VAL A 72 4.852 3.485 -0.489 1.00 0.00 C ATOM 211 O VAL A 72 4.993 2.745 -1.464 1.00 0.00 O ATOM 212 CB VAL A 72 3.235 5.336 -0.394 1.00 0.00 C ATOM 213 CG1 VAL A 72 3.163 6.872 -0.296 1.00 0.00 C ATOM 214 CG2 VAL A 72 2.258 4.775 -1.448 1.00 0.00 C ATOM 0 H VAL A 72 4.408 4.580 -2.669 1.00 0.00 H new ATOM 0 HA VAL A 72 5.261 5.580 -0.020 1.00 0.00 H new ATOM 0 HB VAL A 72 2.922 4.896 0.553 1.00 0.00 H new ATOM 0 HG11 VAL A 72 2.137 7.176 -0.089 1.00 0.00 H new ATOM 0 HG12 VAL A 72 3.812 7.216 0.509 1.00 0.00 H new ATOM 0 HG13 VAL A 72 3.489 7.312 -1.238 1.00 0.00 H new ATOM 0 HG21 VAL A 72 1.241 5.080 -1.200 1.00 0.00 H new ATOM 0 HG22 VAL A 72 2.523 5.161 -2.432 1.00 0.00 H new ATOM 0 HG23 VAL A 72 2.318 3.687 -1.457 1.00 0.00 H new ATOM 224 N LYS A 73 4.862 3.039 0.779 1.00 0.00 N ATOM 225 CA LYS A 73 5.064 1.652 1.069 1.00 0.00 C ATOM 226 C LYS A 73 3.767 0.936 0.918 1.00 0.00 C ATOM 227 O LYS A 73 2.803 1.197 1.639 1.00 0.00 O ATOM 228 CB LYS A 73 5.591 1.375 2.490 1.00 0.00 C ATOM 229 CG LYS A 73 7.127 1.341 2.587 1.00 0.00 C ATOM 230 CD LYS A 73 7.826 2.646 2.177 1.00 0.00 C ATOM 231 CE LYS A 73 9.347 2.602 2.360 1.00 0.00 C ATOM 232 NZ LYS A 73 9.947 1.576 1.478 1.00 0.00 N ATOM 0 H LYS A 73 4.731 3.632 1.598 1.00 0.00 H new ATOM 0 HA LYS A 73 5.823 1.303 0.369 1.00 0.00 H new ATOM 0 HB2 LYS A 73 5.211 2.142 3.165 1.00 0.00 H new ATOM 0 HB3 LYS A 73 5.193 0.421 2.835 1.00 0.00 H new ATOM 0 HG2 LYS A 73 7.407 1.102 3.613 1.00 0.00 H new ATOM 0 HG3 LYS A 73 7.499 0.532 1.958 1.00 0.00 H new ATOM 0 HD2 LYS A 73 7.599 2.859 1.133 1.00 0.00 H new ATOM 0 HD3 LYS A 73 7.420 3.468 2.766 1.00 0.00 H new ATOM 0 HE2 LYS A 73 9.775 3.579 2.134 1.00 0.00 H new ATOM 0 HE3 LYS A 73 9.588 2.381 3.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 10.984 1.651 1.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 9.657 0.630 1.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 9.622 1.725 0.501 1.00 0.00 H new ATOM 246 N CYS A 74 3.765 -0.024 -0.033 1.00 0.00 N ATOM 247 CA CYS A 74 2.738 -1.004 -0.209 1.00 0.00 C ATOM 248 C CYS A 74 2.704 -1.944 0.962 1.00 0.00 C ATOM 249 O CYS A 74 3.683 -2.073 1.696 1.00 0.00 O ATOM 250 CB CYS A 74 3.009 -1.821 -1.466 1.00 0.00 C ATOM 251 SG CYS A 74 1.495 -2.596 -2.038 1.00 0.00 S ATOM 0 H CYS A 74 4.521 -0.118 -0.712 1.00 0.00 H new ATOM 0 HA CYS A 74 1.784 -0.483 -0.294 1.00 0.00 H new ATOM 0 HB2 CYS A 74 3.414 -1.177 -2.247 1.00 0.00 H new ATOM 0 HB3 CYS A 74 3.761 -2.583 -1.259 1.00 0.00 H new ATOM 256 N ASP A 75 1.548 -2.614 1.174 1.00 0.00 N ATOM 257 CA ASP A 75 1.260 -3.146 2.483 1.00 0.00 C ATOM 258 C ASP A 75 0.934 -4.582 2.354 1.00 0.00 C ATOM 259 O ASP A 75 1.360 -5.386 3.183 1.00 0.00 O ATOM 260 CB ASP A 75 0.076 -2.468 3.190 1.00 0.00 C ATOM 261 CG ASP A 75 0.459 -1.026 3.496 1.00 0.00 C ATOM 262 OD1 ASP A 75 1.386 -0.824 4.326 1.00 0.00 O ATOM 263 OD2 ASP A 75 -0.164 -0.107 2.904 1.00 0.00 O ATOM 0 H ASP A 75 0.833 -2.785 0.467 1.00 0.00 H new ATOM 0 HA ASP A 75 2.150 -2.964 3.085 1.00 0.00 H new ATOM 0 HB2 ASP A 75 -0.811 -2.498 2.557 1.00 0.00 H new ATOM 0 HB3 ASP A 75 -0.170 -2.998 4.110 1.00 0.00 H new ATOM 268 N LYS A 76 0.165 -4.910 1.291 1.00 0.00 N ATOM 269 CA LYS A 76 -0.288 -6.238 0.969 1.00 0.00 C ATOM 270 C LYS A 76 -1.277 -6.684 1.998 1.00 0.00 C ATOM 271 O LYS A 76 -1.227 -7.823 2.460 1.00 0.00 O ATOM 272 CB LYS A 76 0.781 -7.348 0.792 1.00 0.00 C ATOM 273 CG LYS A 76 1.773 -7.161 -0.370 1.00 0.00 C ATOM 274 CD LYS A 76 2.954 -6.233 -0.059 1.00 0.00 C ATOM 275 CE LYS A 76 4.040 -6.251 -1.133 1.00 0.00 C ATOM 276 NZ LYS A 76 4.702 -7.573 -1.205 1.00 0.00 N ATOM 0 H LYS A 76 -0.158 -4.212 0.621 1.00 0.00 H new ATOM 0 HA LYS A 76 -0.716 -6.124 -0.027 1.00 0.00 H new ATOM 0 HB2 LYS A 76 1.350 -7.426 1.718 1.00 0.00 H new ATOM 0 HB3 LYS A 76 0.267 -8.299 0.653 1.00 0.00 H new ATOM 0 HG2 LYS A 76 2.162 -8.137 -0.659 1.00 0.00 H new ATOM 0 HG3 LYS A 76 1.234 -6.765 -1.231 1.00 0.00 H new ATOM 0 HD2 LYS A 76 2.585 -5.214 0.057 1.00 0.00 H new ATOM 0 HD3 LYS A 76 3.393 -6.523 0.896 1.00 0.00 H new ATOM 0 HE2 LYS A 76 3.602 -6.008 -2.101 1.00 0.00 H new ATOM 0 HE3 LYS A 76 4.781 -5.482 -0.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 5.594 -7.486 -1.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 4.900 -7.915 -0.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 4.077 -8.248 -1.690 1.00 0.00 H new ATOM 290 N LEU A 77 -2.215 -5.785 2.368 1.00 0.00 N ATOM 291 CA LEU A 77 -3.311 -6.185 3.198 1.00 0.00 C ATOM 292 C LEU A 77 -4.326 -6.652 2.222 1.00 0.00 C ATOM 293 O LEU A 77 -4.588 -5.957 1.246 1.00 0.00 O ATOM 294 CB LEU A 77 -4.019 -5.074 3.997 1.00 0.00 C ATOM 295 CG LEU A 77 -3.173 -4.213 4.954 1.00 0.00 C ATOM 296 CD1 LEU A 77 -4.110 -3.586 6.002 1.00 0.00 C ATOM 297 CD2 LEU A 77 -2.013 -4.945 5.646 1.00 0.00 C ATOM 0 H LEU A 77 -2.214 -4.801 2.098 1.00 0.00 H new ATOM 0 HA LEU A 77 -2.923 -6.888 3.935 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -4.499 -4.405 3.283 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -4.813 -5.539 4.581 1.00 0.00 H new ATOM 0 HG LEU A 77 -2.687 -3.456 4.339 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -3.528 -2.972 6.689 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -4.853 -2.965 5.501 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -4.614 -4.376 6.559 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -1.481 -4.251 6.297 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -2.406 -5.770 6.240 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -1.327 -5.334 4.893 1.00 0.00 H new ATOM 309 N ARG A 78 -4.928 -7.830 2.464 1.00 0.00 N ATOM 310 CA ARG A 78 -6.004 -8.279 1.627 1.00 0.00 C ATOM 311 C ARG A 78 -7.234 -7.648 2.214 1.00 0.00 C ATOM 312 O ARG A 78 -7.365 -7.707 3.435 1.00 0.00 O ATOM 313 CB ARG A 78 -6.199 -9.807 1.626 1.00 0.00 C ATOM 314 CG ARG A 78 -5.356 -10.540 0.567 1.00 0.00 C ATOM 315 CD ARG A 78 -3.839 -10.398 0.733 1.00 0.00 C ATOM 316 NE ARG A 78 -3.191 -11.202 -0.341 1.00 0.00 N ATOM 317 CZ ARG A 78 -1.831 -11.297 -0.410 1.00 0.00 C ATOM 318 NH1 ARG A 78 -1.050 -10.679 0.522 1.00 0.00 N ATOM 319 NH2 ARG A 78 -1.252 -12.016 -1.415 1.00 0.00 N ATOM 0 H ARG A 78 -4.678 -8.463 3.223 1.00 0.00 H new ATOM 0 HA ARG A 78 -5.796 -8.004 0.593 1.00 0.00 H new ATOM 0 HB2 ARG A 78 -5.946 -10.197 2.612 1.00 0.00 H new ATOM 0 HB3 ARG A 78 -7.252 -10.029 1.456 1.00 0.00 H new ATOM 0 HG2 ARG A 78 -5.611 -11.599 0.591 1.00 0.00 H new ATOM 0 HG3 ARG A 78 -5.635 -10.167 -0.419 1.00 0.00 H new ATOM 0 HD2 ARG A 78 -3.542 -9.352 0.660 1.00 0.00 H new ATOM 0 HD3 ARG A 78 -3.527 -10.750 1.716 1.00 0.00 H new ATOM 0 HE ARG A 78 -3.768 -11.685 -1.030 1.00 0.00 H new ATOM 0 HH11 ARG A 78 -1.482 -10.143 1.275 1.00 0.00 H new ATOM 0 HH12 ARG A 78 -0.034 -10.753 0.466 1.00 0.00 H new ATOM 0 HH21 ARG A 78 -1.835 -12.480 -2.111 1.00 0.00 H new ATOM 0 HH22 ARG A 78 -0.236 -12.089 -1.470 1.00 0.00 H new ATOM 333 N PRO A 79 -8.177 -7.060 1.496 1.00 0.00 N ATOM 334 CA PRO A 79 -8.263 -6.993 0.058 1.00 0.00 C ATOM 335 C PRO A 79 -7.378 -5.872 -0.432 1.00 0.00 C ATOM 336 O PRO A 79 -6.518 -6.140 -1.270 1.00 0.00 O ATOM 337 CB PRO A 79 -9.741 -6.696 -0.228 1.00 0.00 C ATOM 338 CG PRO A 79 -10.306 -6.121 1.077 1.00 0.00 C ATOM 339 CD PRO A 79 -9.442 -6.781 2.144 1.00 0.00 C ATOM 0 HA PRO A 79 -7.937 -7.906 -0.441 1.00 0.00 H new ATOM 0 HB2 PRO A 79 -9.847 -5.985 -1.048 1.00 0.00 H new ATOM 0 HB3 PRO A 79 -10.273 -7.601 -0.520 1.00 0.00 H new ATOM 0 HG2 PRO A 79 -10.225 -5.034 1.108 1.00 0.00 H new ATOM 0 HG3 PRO A 79 -11.361 -6.366 1.203 1.00 0.00 H new ATOM 0 HD2 PRO A 79 -9.307 -6.123 3.003 1.00 0.00 H new ATOM 0 HD3 PRO A 79 -9.905 -7.696 2.513 1.00 0.00 H new ATOM 347 N HIS A 80 -7.582 -4.630 0.056 1.00 0.00 N ATOM 348 CA HIS A 80 -6.856 -3.476 -0.397 1.00 0.00 C ATOM 349 C HIS A 80 -6.036 -2.988 0.750 1.00 0.00 C ATOM 350 O HIS A 80 -6.366 -3.252 1.906 1.00 0.00 O ATOM 351 CB HIS A 80 -7.758 -2.315 -0.864 1.00 0.00 C ATOM 352 CG HIS A 80 -9.141 -2.305 -0.308 1.00 0.00 C ATOM 353 ND1 HIS A 80 -10.196 -3.115 -0.668 1.00 0.00 N ATOM 354 CD2 HIS A 80 -9.652 -1.393 0.543 1.00 0.00 C ATOM 355 CE1 HIS A 80 -11.282 -2.660 0.008 1.00 0.00 C ATOM 356 NE2 HIS A 80 -11.000 -1.610 0.756 1.00 0.00 N ATOM 0 H HIS A 80 -8.267 -4.423 0.782 1.00 0.00 H new ATOM 0 HA HIS A 80 -6.261 -3.781 -1.258 1.00 0.00 H new ATOM 0 HB2 HIS A 80 -7.274 -1.375 -0.600 1.00 0.00 H new ATOM 0 HB3 HIS A 80 -7.824 -2.346 -1.952 1.00 0.00 H new ATOM 0 HD2 HIS A 80 -9.082 -0.597 0.999 1.00 0.00 H new ATOM 0 HE1 HIS A 80 -12.263 -3.106 -0.059 1.00 0.00 H new ATOM 0 HE2 HIS A 80 -11.633 -1.080 1.355 1.00 0.00 H new ATOM 364 N CYS A 81 -4.931 -2.266 0.431 1.00 0.00 N ATOM 365 CA CYS A 81 -3.956 -1.798 1.379 1.00 0.00 C ATOM 366 C CYS A 81 -4.460 -0.703 2.253 1.00 0.00 C ATOM 367 O CYS A 81 -5.539 -0.155 2.053 1.00 0.00 O ATOM 368 CB CYS A 81 -2.752 -1.126 0.698 1.00 0.00 C ATOM 369 SG CYS A 81 -2.212 -2.029 -0.750 1.00 0.00 S ATOM 0 H CYS A 81 -4.712 -1.999 -0.529 1.00 0.00 H new ATOM 0 HA CYS A 81 -3.706 -2.705 1.930 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -3.018 -0.108 0.412 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -1.928 -1.053 1.408 1.00 0.00 H new ATOM 374 N GLN A 82 -3.593 -0.324 3.215 1.00 0.00 N ATOM 375 CA GLN A 82 -3.791 0.796 4.101 1.00 0.00 C ATOM 376 C GLN A 82 -3.723 2.099 3.365 1.00 0.00 C ATOM 377 O GLN A 82 -4.325 3.077 3.805 1.00 0.00 O ATOM 378 CB GLN A 82 -2.712 0.877 5.194 1.00 0.00 C ATOM 379 CG GLN A 82 -2.714 -0.358 6.091 1.00 0.00 C ATOM 380 CD GLN A 82 -1.423 -0.408 6.901 1.00 0.00 C ATOM 381 OE1 GLN A 82 -1.007 0.568 7.534 1.00 0.00 O ATOM 382 NE2 GLN A 82 -0.784 -1.617 6.858 1.00 0.00 N ATOM 0 H GLN A 82 -2.716 -0.816 3.385 1.00 0.00 H new ATOM 0 HA GLN A 82 -4.775 0.634 4.541 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -1.732 0.986 4.729 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -2.877 1.767 5.802 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -3.574 -0.331 6.761 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -2.809 -1.259 5.485 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -1.181 -2.384 6.316 1.00 0.00 H new ATOM 0 HE22 GLN A 82 0.089 -1.751 7.368 1.00 0.00 H new ATOM 391 N GLN A 83 -2.976 2.140 2.240 1.00 0.00 N ATOM 392 CA GLN A 83 -2.893 3.283 1.396 1.00 0.00 C ATOM 393 C GLN A 83 -4.192 3.534 0.698 1.00 0.00 C ATOM 394 O GLN A 83 -4.791 4.583 0.905 1.00 0.00 O ATOM 395 CB GLN A 83 -1.750 3.221 0.418 1.00 0.00 C ATOM 396 CG GLN A 83 -0.354 3.079 1.046 1.00 0.00 C ATOM 397 CD GLN A 83 -0.044 4.284 1.936 1.00 0.00 C ATOM 398 OE1 GLN A 83 0.190 4.133 3.141 1.00 0.00 O ATOM 399 NE2 GLN A 83 -0.052 5.502 1.314 1.00 0.00 N ATOM 0 H GLN A 83 -2.417 1.351 1.915 1.00 0.00 H new ATOM 0 HA GLN A 83 -2.683 4.129 2.050 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -1.915 2.380 -0.255 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -1.766 4.124 -0.192 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -0.304 2.162 1.634 1.00 0.00 H new ATOM 0 HG3 GLN A 83 0.398 2.996 0.261 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -0.252 5.564 0.316 1.00 0.00 H new ATOM 0 HE22 GLN A 83 0.142 6.349 1.848 1.00 0.00 H new ATOM 408 N CYS A 84 -4.655 2.572 -0.138 1.00 0.00 N ATOM 409 CA CYS A 84 -5.846 2.582 -0.909 1.00 0.00 C ATOM 410 C CYS A 84 -7.145 2.599 -0.158 1.00 0.00 C ATOM 411 O CYS A 84 -8.162 2.960 -0.744 1.00 0.00 O ATOM 412 CB CYS A 84 -5.761 1.339 -1.799 1.00 0.00 C ATOM 413 SG CYS A 84 -4.128 1.382 -2.602 1.00 0.00 S ATOM 0 H CYS A 84 -4.131 1.708 -0.276 1.00 0.00 H new ATOM 0 HA CYS A 84 -5.880 3.527 -1.451 1.00 0.00 H new ATOM 0 HB2 CYS A 84 -5.878 0.431 -1.208 1.00 0.00 H new ATOM 0 HB3 CYS A 84 -6.558 1.340 -2.542 1.00 0.00 H new ATOM 418 N THR A 85 -7.159 2.240 1.147 1.00 0.00 N ATOM 419 CA THR A 85 -8.333 2.447 1.956 1.00 0.00 C ATOM 420 C THR A 85 -8.475 3.923 2.216 1.00 0.00 C ATOM 421 O THR A 85 -9.576 4.464 2.121 1.00 0.00 O ATOM 422 CB THR A 85 -8.306 1.730 3.294 1.00 0.00 C ATOM 423 OG1 THR A 85 -8.128 0.340 3.090 1.00 0.00 O ATOM 424 CG2 THR A 85 -9.628 1.921 4.064 1.00 0.00 C ATOM 0 H THR A 85 -6.372 1.813 1.636 1.00 0.00 H new ATOM 0 HA THR A 85 -9.172 2.033 1.397 1.00 0.00 H new ATOM 0 HB THR A 85 -7.484 2.153 3.871 1.00 0.00 H new ATOM 0 HG1 THR A 85 -7.232 0.174 2.730 1.00 0.00 H new ATOM 0 HG21 THR A 85 -9.573 1.394 5.017 1.00 0.00 H new ATOM 0 HG22 THR A 85 -9.793 2.983 4.245 1.00 0.00 H new ATOM 0 HG23 THR A 85 -10.453 1.521 3.475 1.00 0.00 H new ATOM 432 N LYS A 86 -7.354 4.590 2.569 1.00 0.00 N ATOM 433 CA LYS A 86 -7.346 5.955 2.997 1.00 0.00 C ATOM 434 C LYS A 86 -7.557 6.947 1.892 1.00 0.00 C ATOM 435 O LYS A 86 -8.217 7.957 2.129 1.00 0.00 O ATOM 436 CB LYS A 86 -6.079 6.333 3.747 1.00 0.00 C ATOM 437 CG LYS A 86 -5.988 5.688 5.137 1.00 0.00 C ATOM 438 CD LYS A 86 -4.664 5.969 5.868 1.00 0.00 C ATOM 439 CE LYS A 86 -4.445 7.438 6.252 1.00 0.00 C ATOM 440 NZ LYS A 86 -5.513 7.904 7.163 1.00 0.00 N ATOM 0 H LYS A 86 -6.428 4.163 2.555 1.00 0.00 H new ATOM 0 HA LYS A 86 -8.200 6.010 3.672 1.00 0.00 H new ATOM 0 HB2 LYS A 86 -5.212 6.035 3.157 1.00 0.00 H new ATOM 0 HB3 LYS A 86 -6.036 7.417 3.852 1.00 0.00 H new ATOM 0 HG2 LYS A 86 -6.814 6.050 5.750 1.00 0.00 H new ATOM 0 HG3 LYS A 86 -6.114 4.610 5.036 1.00 0.00 H new ATOM 0 HD2 LYS A 86 -4.628 5.362 6.772 1.00 0.00 H new ATOM 0 HD3 LYS A 86 -3.838 5.646 5.234 1.00 0.00 H new ATOM 0 HE2 LYS A 86 -3.474 7.553 6.733 1.00 0.00 H new ATOM 0 HE3 LYS A 86 -4.431 8.056 5.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 -5.261 8.838 7.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 -6.409 7.975 6.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 -5.621 7.228 7.946 1.00 0.00 H new ATOM 454 N THR A 87 -7.008 6.705 0.672 1.00 0.00 N ATOM 455 CA THR A 87 -7.222 7.628 -0.410 1.00 0.00 C ATOM 456 C THR A 87 -8.500 7.238 -1.091 1.00 0.00 C ATOM 457 O THR A 87 -9.218 8.102 -1.596 1.00 0.00 O ATOM 458 CB THR A 87 -6.064 7.778 -1.381 1.00 0.00 C ATOM 459 OG1 THR A 87 -6.443 8.592 -2.480 1.00 0.00 O ATOM 460 CG2 THR A 87 -5.541 6.427 -1.893 1.00 0.00 C ATOM 0 H THR A 87 -6.433 5.894 0.443 1.00 0.00 H new ATOM 0 HA THR A 87 -7.296 8.629 0.015 1.00 0.00 H new ATOM 0 HB THR A 87 -5.253 8.254 -0.830 1.00 0.00 H new ATOM 0 HG1 THR A 87 -5.687 8.681 -3.097 1.00 0.00 H new ATOM 0 HG21 THR A 87 -4.714 6.595 -2.583 1.00 0.00 H new ATOM 0 HG22 THR A 87 -5.195 5.828 -1.051 1.00 0.00 H new ATOM 0 HG23 THR A 87 -6.343 5.898 -2.409 1.00 0.00 H new ATOM 468 N GLY A 88 -8.829 5.926 -1.089 1.00 0.00 N ATOM 469 CA GLY A 88 -10.079 5.471 -1.618 1.00 0.00 C ATOM 470 C GLY A 88 -9.847 5.083 -3.033 1.00 0.00 C ATOM 471 O GLY A 88 -10.718 5.273 -3.882 1.00 0.00 O ATOM 0 H GLY A 88 -8.230 5.187 -0.722 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -10.453 4.623 -1.044 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -10.832 6.257 -1.554 1.00 0.00 H new ATOM 475 N VAL A 89 -8.649 4.511 -3.301 1.00 0.00 N ATOM 476 CA VAL A 89 -8.317 3.992 -4.595 1.00 0.00 C ATOM 477 C VAL A 89 -8.229 2.498 -4.466 1.00 0.00 C ATOM 478 O VAL A 89 -7.360 1.842 -5.034 1.00 0.00 O ATOM 479 CB VAL A 89 -7.069 4.590 -5.234 1.00 0.00 C ATOM 480 CG1 VAL A 89 -7.185 6.127 -5.241 1.00 0.00 C ATOM 481 CG2 VAL A 89 -5.765 4.076 -4.585 1.00 0.00 C ATOM 0 H VAL A 89 -7.906 4.410 -2.610 1.00 0.00 H new ATOM 0 HA VAL A 89 -9.104 4.285 -5.290 1.00 0.00 H new ATOM 0 HB VAL A 89 -7.007 4.253 -6.269 1.00 0.00 H new ATOM 0 HG11 VAL A 89 -6.294 6.557 -5.698 1.00 0.00 H new ATOM 0 HG12 VAL A 89 -8.064 6.423 -5.813 1.00 0.00 H new ATOM 0 HG13 VAL A 89 -7.279 6.489 -4.217 1.00 0.00 H new ATOM 0 HG21 VAL A 89 -4.908 4.534 -5.079 1.00 0.00 H new ATOM 0 HG22 VAL A 89 -5.757 4.338 -3.527 1.00 0.00 H new ATOM 0 HG23 VAL A 89 -5.708 2.993 -4.691 1.00 0.00 H new ATOM 491 N ALA A 90 -9.172 1.872 -3.731 1.00 0.00 N ATOM 492 CA ALA A 90 -9.136 0.446 -3.532 1.00 0.00 C ATOM 493 C ALA A 90 -9.452 -0.281 -4.811 1.00 0.00 C ATOM 494 O ALA A 90 -9.080 -1.437 -5.003 1.00 0.00 O ATOM 495 CB ALA A 90 -10.204 -0.050 -2.569 1.00 0.00 C ATOM 0 H ALA A 90 -9.953 2.345 -3.277 1.00 0.00 H new ATOM 0 HA ALA A 90 -8.133 0.252 -3.152 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -10.123 -1.132 -2.462 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -10.065 0.422 -1.596 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -11.190 0.204 -2.957 1.00 0.00 H new ATOM 501 N HIS A 91 -10.131 0.437 -5.729 1.00 0.00 N ATOM 502 CA HIS A 91 -10.426 0.034 -7.063 1.00 0.00 C ATOM 503 C HIS A 91 -9.204 -0.100 -7.884 1.00 0.00 C ATOM 504 O HIS A 91 -9.137 -0.971 -8.750 1.00 0.00 O ATOM 505 CB HIS A 91 -11.330 1.070 -7.736 1.00 0.00 C ATOM 506 CG HIS A 91 -10.789 2.385 -8.187 1.00 0.00 C ATOM 507 ND1 HIS A 91 -10.287 3.365 -7.362 1.00 0.00 N ATOM 508 CD2 HIS A 91 -10.966 2.977 -9.394 1.00 0.00 C ATOM 509 CE1 HIS A 91 -10.166 4.487 -8.114 1.00 0.00 C ATOM 510 NE2 HIS A 91 -10.570 4.301 -9.357 1.00 0.00 N ATOM 0 H HIS A 91 -10.497 1.365 -5.517 1.00 0.00 H new ATOM 0 HA HIS A 91 -10.920 -0.935 -6.998 1.00 0.00 H new ATOM 0 HB2 HIS A 91 -11.771 0.590 -8.610 1.00 0.00 H new ATOM 0 HB3 HIS A 91 -12.145 1.281 -7.043 1.00 0.00 H new ATOM 0 HD2 HIS A 91 -11.363 2.481 -10.267 1.00 0.00 H new ATOM 0 HE1 HIS A 91 -9.783 5.425 -7.739 1.00 0.00 H new ATOM 0 HE2 HIS A 91 -10.586 4.980 -10.118 1.00 0.00 H new ATOM 518 N LEU A 92 -8.198 0.769 -7.614 1.00 0.00 N ATOM 519 CA LEU A 92 -6.954 0.691 -8.340 1.00 0.00 C ATOM 520 C LEU A 92 -5.964 -0.146 -7.628 1.00 0.00 C ATOM 521 O LEU A 92 -4.800 -0.214 -8.021 1.00 0.00 O ATOM 522 CB LEU A 92 -6.290 2.051 -8.618 1.00 0.00 C ATOM 523 CG LEU A 92 -7.179 3.021 -9.411 1.00 0.00 C ATOM 524 CD1 LEU A 92 -6.386 4.251 -9.889 1.00 0.00 C ATOM 525 CD2 LEU A 92 -7.885 2.300 -10.571 1.00 0.00 C ATOM 0 H LEU A 92 -8.243 1.507 -6.912 1.00 0.00 H new ATOM 0 HA LEU A 92 -7.237 0.249 -9.295 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -6.019 2.514 -7.669 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -5.364 1.887 -9.169 1.00 0.00 H new ATOM 0 HG LEU A 92 -7.955 3.390 -8.740 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -7.046 4.915 -10.446 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -5.982 4.781 -9.027 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -5.568 3.929 -10.533 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -8.508 3.010 -11.116 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -7.139 1.879 -11.246 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -8.509 1.499 -10.175 1.00 0.00 H new ATOM 537 N CYS A 93 -6.423 -0.808 -6.561 1.00 0.00 N ATOM 538 CA CYS A 93 -5.537 -1.616 -5.773 1.00 0.00 C ATOM 539 C CYS A 93 -5.443 -2.988 -6.353 1.00 0.00 C ATOM 540 O CYS A 93 -6.339 -3.812 -6.172 1.00 0.00 O ATOM 541 CB CYS A 93 -5.939 -1.772 -4.305 1.00 0.00 C ATOM 542 SG CYS A 93 -4.603 -2.593 -3.410 1.00 0.00 S ATOM 0 H CYS A 93 -7.391 -0.791 -6.240 1.00 0.00 H new ATOM 0 HA CYS A 93 -4.586 -1.083 -5.798 1.00 0.00 H new ATOM 0 HB2 CYS A 93 -6.142 -0.796 -3.865 1.00 0.00 H new ATOM 0 HB3 CYS A 93 -6.857 -2.354 -4.226 1.00 0.00 H new ATOM 547 N HIS A 94 -4.325 -3.265 -7.057 1.00 0.00 N ATOM 548 CA HIS A 94 -4.027 -4.598 -7.490 1.00 0.00 C ATOM 549 C HIS A 94 -2.551 -4.706 -7.422 1.00 0.00 C ATOM 550 O HIS A 94 -1.852 -3.803 -7.869 1.00 0.00 O ATOM 551 CB HIS A 94 -4.402 -4.902 -8.948 1.00 0.00 C ATOM 552 CG HIS A 94 -5.870 -4.759 -9.218 1.00 0.00 C ATOM 553 ND1 HIS A 94 -6.827 -5.658 -8.801 1.00 0.00 N ATOM 554 CD2 HIS A 94 -6.549 -3.744 -9.819 1.00 0.00 C ATOM 555 CE1 HIS A 94 -8.028 -5.146 -9.170 1.00 0.00 C ATOM 556 NE2 HIS A 94 -7.909 -3.987 -9.791 1.00 0.00 N ATOM 0 H HIS A 94 -3.631 -2.567 -7.325 1.00 0.00 H new ATOM 0 HA HIS A 94 -4.594 -5.286 -6.863 1.00 0.00 H new ATOM 0 HB2 HIS A 94 -3.850 -4.231 -9.607 1.00 0.00 H new ATOM 0 HB3 HIS A 94 -4.090 -5.917 -9.193 1.00 0.00 H new ATOM 0 HD2 HIS A 94 -6.089 -2.870 -10.257 1.00 0.00 H new ATOM 0 HE1 HIS A 94 -8.974 -5.631 -8.978 1.00 0.00 H new ATOM 0 HE2 HIS A 94 -8.655 -3.401 -10.167 1.00 0.00 H new ATOM 564 N TYR A 95 -2.046 -5.823 -6.867 1.00 0.00 N ATOM 565 CA TYR A 95 -0.627 -6.016 -6.730 1.00 0.00 C ATOM 566 C TYR A 95 -0.192 -6.651 -8.005 1.00 0.00 C ATOM 567 O TYR A 95 -0.967 -7.372 -8.634 1.00 0.00 O ATOM 568 CB TYR A 95 -0.181 -6.905 -5.548 1.00 0.00 C ATOM 569 CG TYR A 95 -0.866 -6.438 -4.305 1.00 0.00 C ATOM 570 CD1 TYR A 95 -2.101 -6.986 -4.000 1.00 0.00 C ATOM 571 CD2 TYR A 95 -0.336 -5.472 -3.459 1.00 0.00 C ATOM 572 CE1 TYR A 95 -2.832 -6.533 -2.926 1.00 0.00 C ATOM 573 CE2 TYR A 95 -1.078 -5.010 -2.400 1.00 0.00 C ATOM 574 CZ TYR A 95 -2.327 -5.531 -2.135 1.00 0.00 C ATOM 575 OH TYR A 95 -3.095 -5.067 -1.053 1.00 0.00 O ATOM 0 H TYR A 95 -2.614 -6.593 -6.513 1.00 0.00 H new ATOM 0 HA TYR A 95 -0.174 -5.047 -6.522 1.00 0.00 H new ATOM 0 HB2 TYR A 95 -0.429 -7.948 -5.746 1.00 0.00 H new ATOM 0 HB3 TYR A 95 0.901 -6.853 -5.424 1.00 0.00 H new ATOM 0 HD1 TYR A 95 -2.496 -7.781 -4.615 1.00 0.00 H new ATOM 0 HD2 TYR A 95 0.657 -5.085 -3.634 1.00 0.00 H new ATOM 0 HE1 TYR A 95 -3.798 -6.963 -2.706 1.00 0.00 H new ATOM 0 HE2 TYR A 95 -0.679 -4.230 -1.768 1.00 0.00 H new ATOM 0 HH TYR A 95 -2.892 -4.123 -0.889 1.00 0.00 H new ATOM 585 N MET A 96 1.067 -6.373 -8.407 1.00 0.00 N ATOM 586 CA MET A 96 1.628 -6.875 -9.627 1.00 0.00 C ATOM 587 C MET A 96 1.842 -8.347 -9.496 1.00 0.00 C ATOM 588 O MET A 96 2.191 -8.839 -8.425 1.00 0.00 O ATOM 589 CB MET A 96 2.930 -6.182 -9.999 1.00 0.00 C ATOM 590 CG MET A 96 2.746 -4.678 -10.246 1.00 0.00 C ATOM 591 SD MET A 96 4.306 -3.771 -10.425 1.00 0.00 S ATOM 592 CE MET A 96 3.498 -2.144 -10.409 1.00 0.00 C ATOM 0 H MET A 96 1.707 -5.787 -7.872 1.00 0.00 H new ATOM 0 HA MET A 96 0.923 -6.666 -10.432 1.00 0.00 H new ATOM 0 HB2 MET A 96 3.657 -6.329 -9.201 1.00 0.00 H new ATOM 0 HB3 MET A 96 3.342 -6.646 -10.895 1.00 0.00 H new ATOM 0 HG2 MET A 96 2.149 -4.537 -11.147 1.00 0.00 H new ATOM 0 HG3 MET A 96 2.180 -4.250 -9.419 1.00 0.00 H new ATOM 0 HE1 MET A 96 4.229 -1.372 -10.649 1.00 0.00 H new ATOM 0 HE2 MET A 96 2.697 -2.128 -11.148 1.00 0.00 H new ATOM 0 HE3 MET A 96 3.082 -1.954 -9.420 1.00 0.00 H new ATOM 602 N GLU A 97 1.586 -9.084 -10.595 1.00 0.00 N ATOM 603 CA GLU A 97 1.518 -10.514 -10.524 1.00 0.00 C ATOM 604 C GLU A 97 2.902 -11.068 -10.607 1.00 0.00 C ATOM 605 O GLU A 97 3.784 -10.495 -11.246 1.00 0.00 O ATOM 606 CB GLU A 97 0.669 -11.188 -11.620 1.00 0.00 C ATOM 607 CG GLU A 97 -0.812 -10.768 -11.651 1.00 0.00 C ATOM 608 CD GLU A 97 -0.973 -9.397 -12.298 1.00 0.00 C ATOM 609 OE1 GLU A 97 -0.573 -9.247 -13.483 1.00 0.00 O ATOM 610 OE2 GLU A 97 -1.505 -8.481 -11.615 1.00 0.00 O ATOM 0 H GLU A 97 1.427 -8.695 -11.524 1.00 0.00 H new ATOM 0 HA GLU A 97 1.026 -10.734 -9.576 1.00 0.00 H new ATOM 0 HB2 GLU A 97 1.114 -10.966 -12.590 1.00 0.00 H new ATOM 0 HB3 GLU A 97 0.721 -12.268 -11.485 1.00 0.00 H new ATOM 0 HG2 GLU A 97 -1.392 -11.506 -12.204 1.00 0.00 H new ATOM 0 HG3 GLU A 97 -1.209 -10.745 -10.636 1.00 0.00 H new ATOM 617 N GLN A 98 3.098 -12.220 -9.934 1.00 0.00 N ATOM 618 CA GLN A 98 4.391 -12.812 -9.758 1.00 0.00 C ATOM 619 C GLN A 98 4.521 -13.984 -10.687 1.00 0.00 C ATOM 620 O GLN A 98 5.531 -14.687 -10.669 1.00 0.00 O ATOM 621 CB GLN A 98 4.588 -13.270 -8.297 1.00 0.00 C ATOM 622 CG GLN A 98 6.051 -13.395 -7.854 1.00 0.00 C ATOM 623 CD GLN A 98 6.054 -13.735 -6.365 1.00 0.00 C ATOM 624 OE1 GLN A 98 5.758 -12.887 -5.515 1.00 0.00 O ATOM 625 NE2 GLN A 98 6.400 -15.023 -6.060 1.00 0.00 N ATOM 0 H GLN A 98 2.341 -12.751 -9.503 1.00 0.00 H new ATOM 0 HA GLN A 98 5.158 -12.072 -9.986 1.00 0.00 H new ATOM 0 HB2 GLN A 98 4.083 -12.564 -7.638 1.00 0.00 H new ATOM 0 HB3 GLN A 98 4.099 -14.235 -8.165 1.00 0.00 H new ATOM 0 HG2 GLN A 98 6.559 -14.172 -8.425 1.00 0.00 H new ATOM 0 HG3 GLN A 98 6.587 -12.463 -8.035 1.00 0.00 H new ATOM 0 HE21 GLN A 98 6.634 -15.678 -6.806 1.00 0.00 H new ATOM 0 HE22 GLN A 98 6.423 -15.328 -5.087 1.00 0.00 H new ATOM 634 N THR A 99 3.489 -14.218 -11.533 1.00 0.00 N ATOM 635 CA THR A 99 3.508 -15.300 -12.478 1.00 0.00 C ATOM 636 C THR A 99 4.363 -14.916 -13.650 1.00 0.00 C ATOM 637 O THR A 99 5.147 -15.733 -14.134 1.00 0.00 O ATOM 638 CB THR A 99 2.138 -15.791 -12.909 1.00 0.00 C ATOM 639 OG1 THR A 99 2.274 -16.855 -13.838 1.00 0.00 O ATOM 640 CG2 THR A 99 1.258 -14.680 -13.520 1.00 0.00 C ATOM 0 H THR A 99 2.640 -13.654 -11.560 1.00 0.00 H new ATOM 0 HA THR A 99 3.942 -16.160 -11.967 1.00 0.00 H new ATOM 0 HB THR A 99 1.634 -16.137 -12.007 1.00 0.00 H new ATOM 0 HG1 THR A 99 1.386 -17.167 -14.110 1.00 0.00 H new ATOM 0 HG21 THR A 99 0.293 -15.097 -13.807 1.00 0.00 H new ATOM 0 HG22 THR A 99 1.108 -13.889 -12.785 1.00 0.00 H new ATOM 0 HG23 THR A 99 1.751 -14.268 -14.400 1.00 0.00 H new ATOM 648 N TRP A 100 4.255 -13.653 -14.116 1.00 0.00 N ATOM 649 CA TRP A 100 5.141 -13.160 -15.128 1.00 0.00 C ATOM 650 C TRP A 100 6.421 -12.732 -14.418 1.00 0.00 C ATOM 651 O TRP A 100 6.318 -12.110 -13.328 1.00 0.00 O ATOM 652 CB TRP A 100 4.580 -11.985 -15.959 1.00 0.00 C ATOM 653 CG TRP A 100 4.086 -10.793 -15.167 1.00 0.00 C ATOM 654 CD1 TRP A 100 2.828 -10.549 -14.702 1.00 0.00 C ATOM 655 CD2 TRP A 100 4.879 -9.644 -14.816 1.00 0.00 C ATOM 656 NE1 TRP A 100 2.789 -9.332 -14.069 1.00 0.00 N ATOM 657 CE2 TRP A 100 4.043 -8.766 -14.127 1.00 0.00 C ATOM 658 CE3 TRP A 100 6.191 -9.343 -15.049 1.00 0.00 C ATOM 659 CZ2 TRP A 100 4.510 -7.575 -13.650 1.00 0.00 C ATOM 660 CZ3 TRP A 100 6.664 -8.143 -14.561 1.00 0.00 C ATOM 661 CH2 TRP A 100 5.838 -7.274 -13.871 1.00 0.00 C ATOM 0 H TRP A 100 3.560 -12.980 -13.794 1.00 0.00 H new ATOM 0 HA TRP A 100 5.304 -13.957 -15.853 1.00 0.00 H new ATOM 0 HB2 TRP A 100 5.357 -11.645 -16.643 1.00 0.00 H new ATOM 0 HB3 TRP A 100 3.758 -12.357 -16.570 1.00 0.00 H new ATOM 0 HD1 TRP A 100 1.986 -11.216 -14.815 1.00 0.00 H new ATOM 0 HE1 TRP A 100 1.968 -8.916 -13.629 1.00 0.00 H new ATOM 0 HE3 TRP A 100 6.833 -10.019 -15.594 1.00 0.00 H new ATOM 0 HZ2 TRP A 100 3.863 -6.893 -13.119 1.00 0.00 H new ATOM 0 HZ3 TRP A 100 7.698 -7.877 -14.720 1.00 0.00 H new ATOM 0 HH2 TRP A 100 6.240 -6.343 -13.499 1.00 0.00 H new TER 672 TRP A 100 HETATM 673 ZN ZN A 127 -0.334 -0.900 -1.951 1.00 0.00 ZN HETATM 674 ZN ZN A 128 -2.957 -0.818 -2.802 1.00 0.00 ZN