USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 112 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 33 SER OG : rot 151:sc= 1.21 USER MOD Set 1.2: A 34 CYS SG : rot -42:sc= 1.34 USER MOD Set 1.3: A 35 CYS SG : rot 174:sc= 0.0252 USER MOD Set 1.4: A 37 CYS SG : rot 180:sc= 0.0691 USER MOD Set 1.5: A 38 CYS SG : rot 120:sc= -0.198 USER MOD Set 1.6: A 42 CYS SG : rot 151:sc= -2.51! USER MOD Set 1.7: A 45 CYS SG : rot 180:sc= -2.11! USER MOD Set 1.8: A 49 CYS SG : rot 180:sc= 0 USER MOD Set 1.9: A 51 CYS SG : rot 70:sc= 0.464 USER MOD Set 1.10: A 64 CYS SG : rot -35:sc= 1.16 USER MOD Set 1.11: A 66 CYS SG : rot 180:sc= 0.147 USER MOD Set 1.12: A 67 CYS SG : rot 180:sc= -2.42 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -141:sc= 1.39 (180deg=0.331!) USER MOD Single : A 47 LYS NZ :NH3+ 155:sc= 0.435 (180deg=-0.837!) USER MOD Single : A 52 LYS NZ :NH3+ -153:sc= 0.023! (180deg=-2.01!) USER MOD Single : A 65 SER OG : rot 180:sc= -0.128 USER MOD Single : A 68 GLN : amide:sc= 1.1 K(o=1.1,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 33 6.089 -3.682 0.828 1.00 0.00 N ATOM 20 CA SER A 33 5.423 -4.108 -0.403 1.00 0.00 C ATOM 21 C SER A 33 5.872 -3.302 -1.628 1.00 0.00 C ATOM 22 O SER A 33 6.418 -3.857 -2.581 1.00 0.00 O ATOM 23 CB SER A 33 3.904 -4.045 -0.146 1.00 0.00 C ATOM 24 OG SER A 33 3.137 -3.450 -1.161 1.00 0.00 O ATOM 0 HA SER A 33 5.706 -5.131 -0.653 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.539 -5.060 0.012 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.734 -3.497 0.781 1.00 0.00 H new ATOM 0 HG SER A 33 2.240 -3.845 -1.168 1.00 0.00 H new ATOM 29 N CYS A 34 5.624 -1.993 -1.596 1.00 0.00 N ATOM 30 CA CYS A 34 5.911 -1.036 -2.669 1.00 0.00 C ATOM 31 C CYS A 34 5.596 0.370 -2.183 1.00 0.00 C ATOM 32 O CYS A 34 6.414 1.281 -2.268 1.00 0.00 O ATOM 33 CB CYS A 34 5.156 -1.377 -3.976 1.00 0.00 C ATOM 34 SG CYS A 34 3.461 -1.959 -3.677 1.00 0.00 S ATOM 0 H CYS A 34 5.197 -1.548 -0.783 1.00 0.00 H new ATOM 0 HA CYS A 34 6.971 -1.097 -2.915 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.125 -0.493 -4.614 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.708 -2.143 -4.520 1.00 0.00 H new ATOM 0 HG CYS A 34 3.455 -2.778 -2.667 1.00 0.00 H new ATOM 38 N CYS A 35 4.393 0.492 -1.639 1.00 0.00 N ATOM 39 CA CYS A 35 3.918 1.609 -0.856 1.00 0.00 C ATOM 40 C CYS A 35 4.226 1.426 0.642 1.00 0.00 C ATOM 41 O CYS A 35 4.783 0.409 1.047 1.00 0.00 O ATOM 42 CB CYS A 35 2.405 1.561 -0.950 1.00 0.00 C ATOM 43 SG CYS A 35 1.555 1.532 -2.532 1.00 0.00 S ATOM 0 H CYS A 35 3.684 -0.234 -1.743 1.00 0.00 H new ATOM 0 HA CYS A 35 4.383 2.525 -1.221 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.083 0.675 -0.403 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.028 2.426 -0.405 1.00 0.00 H new ATOM 0 HG CYS A 35 0.281 1.364 -2.337 1.00 0.00 H new ATOM 47 N SER A 36 3.670 2.339 1.452 1.00 0.00 N ATOM 48 CA SER A 36 3.545 2.232 2.909 1.00 0.00 C ATOM 49 C SER A 36 2.086 2.160 3.429 1.00 0.00 C ATOM 50 O SER A 36 1.886 2.279 4.635 1.00 0.00 O ATOM 51 CB SER A 36 4.279 3.417 3.560 1.00 0.00 C ATOM 52 OG SER A 36 5.634 3.452 3.149 1.00 0.00 O ATOM 0 H SER A 36 3.279 3.209 1.091 1.00 0.00 H new ATOM 0 HA SER A 36 3.997 1.281 3.190 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.787 4.351 3.287 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.225 3.333 4.645 1.00 0.00 H new ATOM 0 HG SER A 36 6.084 4.213 3.571 1.00 0.00 H new ATOM 57 N CYS A 37 1.057 1.989 2.574 1.00 0.00 N ATOM 58 CA CYS A 37 -0.375 1.914 2.975 1.00 0.00 C ATOM 59 C CYS A 37 -0.948 0.493 3.021 1.00 0.00 C ATOM 60 O CYS A 37 -2.162 0.301 3.125 1.00 0.00 O ATOM 61 CB CYS A 37 -1.288 2.821 2.119 1.00 0.00 C ATOM 62 SG CYS A 37 -0.776 3.081 0.397 1.00 0.00 S ATOM 0 H CYS A 37 1.193 1.897 1.567 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.371 2.288 3.999 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.291 2.393 2.117 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.358 3.794 2.606 1.00 0.00 H new ATOM 0 HG CYS A 37 -1.633 3.857 -0.198 1.00 0.00 H new ATOM 66 N CYS A 38 -0.093 -0.506 2.916 1.00 0.00 N ATOM 67 CA CYS A 38 -0.450 -1.874 2.633 1.00 0.00 C ATOM 68 C CYS A 38 0.813 -2.704 2.908 1.00 0.00 C ATOM 69 O CYS A 38 1.899 -2.127 2.964 1.00 0.00 O ATOM 70 CB CYS A 38 -1.056 -1.906 1.236 1.00 0.00 C ATOM 71 SG CYS A 38 -0.176 -0.997 -0.055 1.00 0.00 S ATOM 0 H CYS A 38 0.912 -0.376 3.031 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.224 -2.320 3.257 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.136 -2.947 0.924 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.071 -1.513 1.297 1.00 0.00 H new ATOM 0 HG CYS A 38 0.179 -1.818 -0.999 1.00 0.00 H new ATOM 75 N PRO A 39 0.680 -3.996 3.237 1.00 0.00 N ATOM 76 CA PRO A 39 1.621 -4.665 4.125 1.00 0.00 C ATOM 77 C PRO A 39 2.999 -4.911 3.497 1.00 0.00 C ATOM 78 O PRO A 39 4.023 -4.390 3.947 1.00 0.00 O ATOM 79 CB PRO A 39 0.913 -5.971 4.527 1.00 0.00 C ATOM 80 CG PRO A 39 -0.136 -6.221 3.439 1.00 0.00 C ATOM 81 CD PRO A 39 -0.494 -4.815 2.987 1.00 0.00 C ATOM 0 HA PRO A 39 1.857 -4.040 4.986 1.00 0.00 H new ATOM 0 HB2 PRO A 39 1.620 -6.798 4.587 1.00 0.00 H new ATOM 0 HB3 PRO A 39 0.446 -5.878 5.508 1.00 0.00 H new ATOM 0 HG2 PRO A 39 0.265 -6.819 2.621 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.003 -6.754 3.828 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -0.759 -4.802 1.930 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -1.356 -4.437 3.537 1.00 0.00 H new ATOM 86 N ALA A 40 3.011 -5.787 2.497 1.00 0.00 N ATOM 87 CA ALA A 40 4.181 -6.470 1.953 1.00 0.00 C ATOM 88 C ALA A 40 3.797 -7.405 0.801 1.00 0.00 C ATOM 89 O ALA A 40 4.533 -7.510 -0.177 1.00 0.00 O ATOM 90 CB ALA A 40 4.932 -7.203 3.047 1.00 0.00 C ATOM 0 H ALA A 40 2.153 -6.055 2.016 1.00 0.00 H new ATOM 0 HA ALA A 40 4.851 -5.716 1.540 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.800 -7.705 2.619 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.261 -6.490 3.803 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.276 -7.942 3.507 1.00 0.00 H new ATOM 96 N GLU A 41 2.612 -8.016 0.882 1.00 0.00 N ATOM 97 CA GLU A 41 2.107 -8.966 -0.084 1.00 0.00 C ATOM 98 C GLU A 41 0.641 -8.703 -0.460 1.00 0.00 C ATOM 99 O GLU A 41 -0.013 -9.631 -0.933 1.00 0.00 O ATOM 100 CB GLU A 41 2.342 -10.388 0.465 1.00 0.00 C ATOM 101 CG GLU A 41 1.561 -10.731 1.754 1.00 0.00 C ATOM 102 CD GLU A 41 2.036 -9.986 2.994 1.00 0.00 C ATOM 103 OE1 GLU A 41 1.569 -8.836 3.165 1.00 0.00 O ATOM 104 OE2 GLU A 41 2.876 -10.550 3.723 1.00 0.00 O ATOM 0 H GLU A 41 1.964 -7.850 1.652 1.00 0.00 H new ATOM 0 HA GLU A 41 2.652 -8.853 -1.021 1.00 0.00 H new ATOM 0 HB2 GLU A 41 2.072 -11.108 -0.307 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.407 -10.514 0.660 1.00 0.00 H new ATOM 0 HG2 GLU A 41 0.506 -10.510 1.594 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.638 -11.803 1.937 1.00 0.00 H new ATOM 109 N CYS A 42 0.104 -7.471 -0.313 1.00 0.00 N ATOM 110 CA CYS A 42 -1.234 -7.179 -0.838 1.00 0.00 C ATOM 111 C CYS A 42 -1.459 -7.641 -2.290 1.00 0.00 C ATOM 112 O CYS A 42 -1.113 -6.964 -3.270 1.00 0.00 O ATOM 113 CB CYS A 42 -1.594 -5.704 -0.737 1.00 0.00 C ATOM 114 SG CYS A 42 -0.229 -4.733 -1.305 1.00 0.00 S ATOM 0 H CYS A 42 0.566 -6.689 0.151 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.892 -7.763 -0.194 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.481 -5.492 -1.335 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.835 -5.446 0.294 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.669 -3.616 -1.803 1.00 0.00 H new ATOM 118 N GLU A 43 -2.238 -8.705 -2.413 1.00 0.00 N ATOM 119 CA GLU A 43 -2.673 -9.341 -3.650 1.00 0.00 C ATOM 120 C GLU A 43 -3.206 -8.309 -4.642 1.00 0.00 C ATOM 121 O GLU A 43 -3.178 -8.489 -5.858 1.00 0.00 O ATOM 122 CB GLU A 43 -3.764 -10.379 -3.372 1.00 0.00 C ATOM 123 CG GLU A 43 -3.722 -10.958 -1.955 1.00 0.00 C ATOM 124 CD GLU A 43 -4.573 -10.152 -0.980 1.00 0.00 C ATOM 125 OE1 GLU A 43 -4.101 -9.086 -0.522 1.00 0.00 O ATOM 126 OE2 GLU A 43 -5.754 -10.487 -0.768 1.00 0.00 O ATOM 0 H GLU A 43 -2.610 -9.182 -1.592 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.804 -9.836 -4.084 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.739 -9.921 -3.538 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.668 -11.194 -4.090 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -4.073 -11.990 -1.975 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.691 -10.979 -1.603 1.00 0.00 H new ATOM 131 N LYS A 44 -3.747 -7.223 -4.088 1.00 0.00 N ATOM 132 CA LYS A 44 -4.405 -6.197 -4.842 1.00 0.00 C ATOM 133 C LYS A 44 -3.357 -5.356 -5.556 1.00 0.00 C ATOM 134 O LYS A 44 -3.506 -5.131 -6.761 1.00 0.00 O ATOM 135 CB LYS A 44 -5.345 -5.388 -3.938 1.00 0.00 C ATOM 136 CG LYS A 44 -6.467 -6.200 -3.272 1.00 0.00 C ATOM 137 CD LYS A 44 -5.944 -6.981 -2.065 1.00 0.00 C ATOM 138 CE LYS A 44 -7.065 -7.531 -1.181 1.00 0.00 C ATOM 139 NZ LYS A 44 -6.504 -7.992 0.104 1.00 0.00 N ATOM 0 H LYS A 44 -3.731 -7.044 -3.084 1.00 0.00 H new ATOM 0 HA LYS A 44 -5.043 -6.631 -5.612 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.752 -4.910 -3.159 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.796 -4.591 -4.529 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -7.266 -5.529 -2.956 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -6.898 -6.891 -3.996 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -5.325 -7.807 -2.414 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -5.303 -6.332 -1.468 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -7.815 -6.759 -1.006 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -7.568 -8.356 -1.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -6.982 -8.868 0.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.486 -8.173 -0.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.649 -7.260 0.828 1.00 0.00 H new ATOM 149 N CYS A 45 -2.277 -4.964 -4.861 1.00 0.00 N ATOM 150 CA CYS A 45 -1.184 -4.267 -5.541 1.00 0.00 C ATOM 151 C CYS A 45 -0.423 -5.251 -6.416 1.00 0.00 C ATOM 152 O CYS A 45 0.014 -4.843 -7.489 1.00 0.00 O ATOM 153 CB CYS A 45 -0.217 -3.566 -4.578 1.00 0.00 C ATOM 154 SG CYS A 45 -0.594 -1.830 -4.114 1.00 0.00 S ATOM 0 H CYS A 45 -2.142 -5.113 -3.861 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.636 -3.483 -6.149 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.167 -4.156 -3.663 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.777 -3.587 -5.025 1.00 0.00 H new ATOM 0 HG CYS A 45 0.317 -1.392 -3.297 1.00 0.00 H new ATOM 158 N ALA A 46 -0.308 -6.518 -5.994 1.00 0.00 N ATOM 159 CA ALA A 46 0.510 -7.514 -6.696 1.00 0.00 C ATOM 160 C ALA A 46 0.215 -7.577 -8.206 1.00 0.00 C ATOM 161 O ALA A 46 1.096 -7.854 -9.016 1.00 0.00 O ATOM 162 CB ALA A 46 0.323 -8.881 -6.035 1.00 0.00 C ATOM 0 H ALA A 46 -0.776 -6.878 -5.162 1.00 0.00 H new ATOM 0 HA ALA A 46 1.553 -7.208 -6.612 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.930 -9.623 -6.555 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.633 -8.826 -4.991 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.727 -9.170 -6.087 1.00 0.00 H new ATOM 168 N LYS A 47 -1.037 -7.299 -8.571 1.00 0.00 N ATOM 169 CA LYS A 47 -1.483 -7.070 -9.937 1.00 0.00 C ATOM 170 C LYS A 47 -0.814 -5.866 -10.626 1.00 0.00 C ATOM 171 O LYS A 47 -0.339 -5.983 -11.754 1.00 0.00 O ATOM 172 CB LYS A 47 -2.983 -6.804 -9.889 1.00 0.00 C ATOM 173 CG LYS A 47 -3.738 -8.031 -9.365 1.00 0.00 C ATOM 174 CD LYS A 47 -5.233 -7.905 -9.656 1.00 0.00 C ATOM 175 CE LYS A 47 -6.016 -7.079 -8.622 1.00 0.00 C ATOM 176 NZ LYS A 47 -5.518 -5.692 -8.484 1.00 0.00 N ATOM 0 H LYS A 47 -1.795 -7.225 -7.892 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.214 -7.954 -10.515 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.184 -5.946 -9.247 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.343 -6.548 -10.885 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.345 -8.934 -9.833 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.578 -8.133 -8.292 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.362 -7.451 -10.638 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.666 -8.904 -9.707 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.067 -7.054 -8.908 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -5.961 -7.576 -7.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.284 -5.082 -8.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.725 -5.673 -7.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -5.195 -5.345 -9.410 1.00 0.00 H new ATOM 186 N ASP A 48 -0.934 -4.688 -10.001 1.00 0.00 N ATOM 187 CA ASP A 48 -1.022 -3.401 -10.695 1.00 0.00 C ATOM 188 C ASP A 48 -0.987 -2.175 -9.733 1.00 0.00 C ATOM 189 O ASP A 48 -1.474 -1.087 -10.058 1.00 0.00 O ATOM 190 CB ASP A 48 -2.299 -3.489 -11.560 1.00 0.00 C ATOM 191 CG ASP A 48 -2.600 -2.229 -12.336 1.00 0.00 C ATOM 192 OD1 ASP A 48 -1.677 -1.641 -12.931 1.00 0.00 O ATOM 193 OD2 ASP A 48 -3.734 -1.719 -12.208 1.00 0.00 O ATOM 0 H ASP A 48 -0.973 -4.603 -8.985 1.00 0.00 H new ATOM 0 HA ASP A 48 -0.146 -3.226 -11.320 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -2.196 -4.319 -12.259 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -3.148 -3.719 -10.916 1.00 0.00 H new ATOM 197 N CYS A 49 -0.411 -2.325 -8.529 1.00 0.00 N ATOM 198 CA CYS A 49 -0.253 -1.255 -7.531 1.00 0.00 C ATOM 199 C CYS A 49 -1.535 -0.416 -7.312 1.00 0.00 C ATOM 200 O CYS A 49 -1.543 0.804 -7.436 1.00 0.00 O ATOM 201 CB CYS A 49 1.062 -0.496 -7.814 1.00 0.00 C ATOM 202 SG CYS A 49 1.725 0.487 -6.421 1.00 0.00 S ATOM 0 H CYS A 49 -0.032 -3.218 -8.215 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.136 -1.680 -6.534 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.819 -1.219 -8.118 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.900 0.171 -8.661 1.00 0.00 H new ATOM 0 HG CYS A 49 2.828 1.070 -6.787 1.00 0.00 H new ATOM 206 N VAL A 50 -2.630 -1.097 -6.942 1.00 0.00 N ATOM 207 CA VAL A 50 -4.020 -0.629 -6.777 1.00 0.00 C ATOM 208 C VAL A 50 -4.251 0.802 -6.301 1.00 0.00 C ATOM 209 O VAL A 50 -5.255 1.415 -6.654 1.00 0.00 O ATOM 210 CB VAL A 50 -4.850 -1.602 -5.891 1.00 0.00 C ATOM 211 CG1 VAL A 50 -5.332 -2.705 -6.835 1.00 0.00 C ATOM 212 CG2 VAL A 50 -4.132 -2.056 -4.636 1.00 0.00 C ATOM 0 H VAL A 50 -2.559 -2.092 -6.728 1.00 0.00 H new ATOM 0 HA VAL A 50 -4.365 -0.623 -7.811 1.00 0.00 H new ATOM 0 HB VAL A 50 -5.713 -1.109 -5.444 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -5.926 -3.428 -6.276 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -5.943 -2.267 -7.624 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -4.472 -3.207 -7.278 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -4.776 -2.731 -4.073 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -3.213 -2.575 -4.910 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -3.890 -1.189 -4.022 1.00 0.00 H new ATOM 222 N CYS A 51 -3.356 1.312 -5.474 1.00 0.00 N ATOM 223 CA CYS A 51 -3.486 2.644 -4.883 1.00 0.00 C ATOM 224 C CYS A 51 -3.119 3.739 -5.886 1.00 0.00 C ATOM 225 O CYS A 51 -3.595 4.862 -5.786 1.00 0.00 O ATOM 226 CB CYS A 51 -2.616 2.737 -3.628 1.00 0.00 C ATOM 227 SG CYS A 51 -2.380 1.124 -2.839 1.00 0.00 S ATOM 0 H CYS A 51 -2.512 0.816 -5.188 1.00 0.00 H new ATOM 0 HA CYS A 51 -4.528 2.799 -4.605 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -1.645 3.156 -3.891 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -3.078 3.423 -2.918 1.00 0.00 H new ATOM 0 HG CYS A 51 -1.620 0.382 -3.588 1.00 0.00 H new ATOM 231 N LYS A 52 -2.214 3.403 -6.802 1.00 0.00 N ATOM 232 CA LYS A 52 -1.632 4.263 -7.830 1.00 0.00 C ATOM 233 C LYS A 52 -1.249 5.679 -7.362 1.00 0.00 C ATOM 234 O LYS A 52 -1.301 6.626 -8.144 1.00 0.00 O ATOM 235 CB LYS A 52 -2.526 4.259 -9.074 1.00 0.00 C ATOM 236 CG LYS A 52 -2.718 2.830 -9.597 1.00 0.00 C ATOM 237 CD LYS A 52 -3.454 2.887 -10.940 1.00 0.00 C ATOM 238 CE LYS A 52 -3.834 1.495 -11.452 1.00 0.00 C ATOM 239 NZ LYS A 52 -2.660 0.645 -11.732 1.00 0.00 N ATOM 0 H LYS A 52 -1.841 2.455 -6.849 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.665 3.830 -8.088 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.495 4.697 -8.834 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -2.080 4.879 -9.851 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.752 2.340 -9.717 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.288 2.240 -8.880 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -4.355 3.491 -10.833 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.823 3.383 -11.677 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -4.465 1.002 -10.713 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -4.427 1.597 -12.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -2.903 -0.053 -12.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.874 1.238 -12.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.374 0.150 -10.863 1.00 0.00 H new ATOM 373 N CYS A 64 -4.375 1.839 3.620 1.00 0.00 N ATOM 374 CA CYS A 64 -5.387 2.358 2.692 1.00 0.00 C ATOM 375 C CYS A 64 -6.763 1.737 2.984 1.00 0.00 C ATOM 376 O CYS A 64 -7.441 2.074 3.950 1.00 0.00 O ATOM 377 CB CYS A 64 -4.963 2.198 1.206 1.00 0.00 C ATOM 378 SG CYS A 64 -4.098 0.658 0.851 1.00 0.00 S ATOM 0 HA CYS A 64 -5.471 3.432 2.860 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -5.851 2.257 0.577 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -4.321 3.035 0.930 1.00 0.00 H new ATOM 0 HG CYS A 64 -3.367 0.325 1.873 1.00 0.00 H new ATOM 382 N SER A 65 -7.212 0.829 2.126 1.00 0.00 N ATOM 383 CA SER A 65 -8.624 0.486 1.993 1.00 0.00 C ATOM 384 C SER A 65 -8.809 -0.574 0.915 1.00 0.00 C ATOM 385 O SER A 65 -9.413 -1.616 1.159 1.00 0.00 O ATOM 386 CB SER A 65 -9.420 1.748 1.628 1.00 0.00 C ATOM 387 OG SER A 65 -8.842 2.347 0.478 1.00 0.00 O ATOM 0 H SER A 65 -6.602 0.306 1.498 1.00 0.00 H new ATOM 0 HA SER A 65 -8.988 0.086 2.940 1.00 0.00 H new ATOM 0 HB2 SER A 65 -10.462 1.492 1.435 1.00 0.00 H new ATOM 0 HB3 SER A 65 -9.413 2.451 2.461 1.00 0.00 H new ATOM 0 HG SER A 65 -9.347 3.152 0.240 1.00 0.00 H new ATOM 392 N CYS A 66 -8.236 -0.315 -0.267 1.00 0.00 N ATOM 393 CA CYS A 66 -8.356 -1.201 -1.430 1.00 0.00 C ATOM 394 C CYS A 66 -7.679 -2.522 -1.143 1.00 0.00 C ATOM 395 O CYS A 66 -8.193 -3.596 -1.440 1.00 0.00 O ATOM 396 CB CYS A 66 -7.795 -0.585 -2.725 1.00 0.00 C ATOM 397 SG CYS A 66 -6.368 0.525 -2.544 1.00 0.00 S ATOM 0 H CYS A 66 -7.674 0.518 -0.443 1.00 0.00 H new ATOM 0 HA CYS A 66 -9.422 -1.356 -1.599 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -7.512 -1.397 -3.394 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -8.597 -0.033 -3.215 1.00 0.00 H new ATOM 0 HG CYS A 66 -6.007 0.962 -3.714 1.00 0.00 H new ATOM 401 N CYS A 67 -6.488 -2.412 -0.571 1.00 0.00 N ATOM 402 CA CYS A 67 -5.714 -3.582 -0.250 1.00 0.00 C ATOM 403 C CYS A 67 -6.246 -4.327 0.970 1.00 0.00 C ATOM 404 O CYS A 67 -6.339 -5.555 0.978 1.00 0.00 O ATOM 405 CB CYS A 67 -4.272 -3.169 -0.080 1.00 0.00 C ATOM 406 SG CYS A 67 -3.657 -2.495 -1.602 1.00 0.00 S ATOM 0 H CYS A 67 -6.047 -1.526 -0.325 1.00 0.00 H new ATOM 0 HA CYS A 67 -5.796 -4.294 -1.071 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -4.187 -2.430 0.716 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -3.671 -4.028 0.217 1.00 0.00 H new ATOM 0 HG CYS A 67 -2.416 -2.139 -1.449 1.00 0.00 H new ATOM 410 N GLN A 68 -6.577 -3.570 2.010 1.00 0.00 N ATOM 411 CA GLN A 68 -7.269 -4.107 3.172 1.00 0.00 C ATOM 412 C GLN A 68 -8.766 -4.279 2.884 1.00 0.00 C ATOM 413 O GLN A 68 -9.441 -5.074 3.538 1.00 0.00 O ATOM 414 CB GLN A 68 -6.988 -3.259 4.419 1.00 0.00 C ATOM 415 CG GLN A 68 -7.555 -1.831 4.394 1.00 0.00 C ATOM 416 CD GLN A 68 -7.589 -1.179 5.779 1.00 0.00 C ATOM 417 OE1 GLN A 68 -7.459 -1.840 6.801 1.00 0.00 O ATOM 418 NE2 GLN A 68 -7.782 0.129 5.860 1.00 0.00 N ATOM 0 H GLN A 68 -6.374 -2.572 2.070 1.00 0.00 H new ATOM 0 HA GLN A 68 -6.879 -5.102 3.385 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -7.395 -3.777 5.288 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -5.909 -3.200 4.560 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -6.952 -1.218 3.724 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -8.565 -1.853 3.984 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -7.891 0.682 5.010 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -7.822 0.583 6.772 1.00 0.00 H new