USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 124 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 34 CYS SG : rot 124:sc= 0.175 USER MOD Set 1.2: A 35 CYS SG : rot 170:sc= 0.0217 USER MOD Set 1.3: A 37 CYS SG : rot 45:sc= -0.932 USER MOD Set 1.4: A 38 CYS SG : rot 170:sc= -0.22 USER MOD Set 1.5: A 42 CYS SG : rot 171:sc= -0.045 USER MOD Set 1.6: A 45 CYS SG : rot 180:sc= -1.86! USER MOD Set 1.7: A 49 CYS SG : rot -44:sc= 0.0148 USER MOD Set 1.8: A 51 CYS SG : rot 69:sc= 0.12 USER MOD Set 1.9: A 64 CYS SG : rot -121:sc= 0.0339 USER MOD Set 1.10: A 66 CYS SG : rot -170:sc= -0.978 USER MOD Set 1.11: A 67 CYS SG : rot -50:sc= -4.07! USER MOD Set 2.1: A 63 LYS NZ :NH3+ -135:sc= 0.954 (180deg=0.571) USER MOD Set 2.2: A 65 SER OG : rot 180:sc= -0.222 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -171:sc= 0.89 (180deg=0.646) USER MOD Single : A 47 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.028) USER MOD Single : A 52 LYS NZ :NH3+ -176:sc= 1.18 (180deg=0.84) USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 33 4.117 -2.221 8.680 1.00 0.00 N ATOM 20 CA SER A 33 3.936 -0.767 8.747 1.00 0.00 C ATOM 21 C SER A 33 4.775 -0.162 7.653 1.00 0.00 C ATOM 22 O SER A 33 5.384 0.893 7.798 1.00 0.00 O ATOM 23 CB SER A 33 4.542 -0.331 10.060 1.00 0.00 C ATOM 24 OG SER A 33 3.941 0.846 10.559 1.00 0.00 O ATOM 0 HA SER A 33 2.890 -0.476 8.653 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.433 -1.131 10.792 1.00 0.00 H new ATOM 0 HB3 SER A 33 5.611 -0.163 9.927 1.00 0.00 H new ATOM 0 HG SER A 33 4.361 1.092 11.410 1.00 0.00 H new ATOM 29 N CYS A 34 4.835 -0.917 6.566 1.00 0.00 N ATOM 30 CA CYS A 34 5.895 -0.795 5.611 1.00 0.00 C ATOM 31 C CYS A 34 5.962 0.520 4.828 1.00 0.00 C ATOM 32 O CYS A 34 6.846 0.680 3.991 1.00 0.00 O ATOM 33 CB CYS A 34 5.764 -1.978 4.631 1.00 0.00 C ATOM 34 SG CYS A 34 4.060 -2.126 3.991 1.00 0.00 S ATOM 0 H CYS A 34 4.143 -1.629 6.333 1.00 0.00 H new ATOM 0 HA CYS A 34 6.824 -0.802 6.181 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.456 -1.843 3.800 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.047 -2.903 5.134 1.00 0.00 H new ATOM 0 HG CYS A 34 4.079 -2.084 2.692 1.00 0.00 H new ATOM 38 N CYS A 35 5.014 1.415 5.084 1.00 0.00 N ATOM 39 CA CYS A 35 4.719 2.561 4.227 1.00 0.00 C ATOM 40 C CYS A 35 4.270 3.839 4.937 1.00 0.00 C ATOM 41 O CYS A 35 4.273 3.944 6.158 1.00 0.00 O ATOM 42 CB CYS A 35 3.569 2.067 3.345 1.00 0.00 C ATOM 43 SG CYS A 35 4.193 1.317 1.846 1.00 0.00 S ATOM 0 H CYS A 35 4.416 1.364 5.909 1.00 0.00 H new ATOM 0 HA CYS A 35 5.633 2.855 3.712 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.968 1.344 3.896 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.914 2.901 3.094 1.00 0.00 H new ATOM 0 HG CYS A 35 3.221 0.720 1.222 1.00 0.00 H new ATOM 47 N SER A 36 3.845 4.796 4.101 1.00 0.00 N ATOM 48 CA SER A 36 3.116 6.002 4.492 1.00 0.00 C ATOM 49 C SER A 36 1.792 6.037 3.711 1.00 0.00 C ATOM 50 O SER A 36 0.725 6.257 4.274 1.00 0.00 O ATOM 51 CB SER A 36 3.953 7.264 4.236 1.00 0.00 C ATOM 52 OG SER A 36 3.941 8.111 5.369 1.00 0.00 O ATOM 0 H SER A 36 4.008 4.746 3.095 1.00 0.00 H new ATOM 0 HA SER A 36 2.909 5.979 5.562 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.979 6.984 3.996 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.559 7.799 3.372 1.00 0.00 H new ATOM 0 HG SER A 36 4.481 8.908 5.187 1.00 0.00 H new ATOM 57 N CYS A 37 1.865 5.737 2.404 1.00 0.00 N ATOM 58 CA CYS A 37 0.741 5.474 1.510 1.00 0.00 C ATOM 59 C CYS A 37 -0.194 4.346 1.986 1.00 0.00 C ATOM 60 O CYS A 37 -1.294 4.220 1.450 1.00 0.00 O ATOM 61 CB CYS A 37 1.223 5.181 0.066 1.00 0.00 C ATOM 62 SG CYS A 37 2.823 4.423 -0.207 1.00 0.00 S ATOM 0 H CYS A 37 2.762 5.669 1.923 1.00 0.00 H new ATOM 0 HA CYS A 37 0.154 6.392 1.523 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.476 4.539 -0.401 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.215 6.126 -0.477 1.00 0.00 H new ATOM 0 HG CYS A 37 2.981 3.433 0.621 1.00 0.00 H new ATOM 66 N CYS A 38 0.255 3.506 2.922 1.00 0.00 N ATOM 67 CA CYS A 38 -0.393 2.264 3.313 1.00 0.00 C ATOM 68 C CYS A 38 -0.081 1.928 4.775 1.00 0.00 C ATOM 69 O CYS A 38 1.031 2.219 5.214 1.00 0.00 O ATOM 70 CB CYS A 38 0.238 1.121 2.513 1.00 0.00 C ATOM 71 SG CYS A 38 0.365 1.313 0.734 1.00 0.00 S ATOM 0 H CYS A 38 1.113 3.684 3.445 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.465 2.377 3.149 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.242 0.953 2.904 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.337 0.216 2.712 1.00 0.00 H new ATOM 0 HG CYS A 38 1.106 0.363 0.247 1.00 0.00 H new ATOM 75 N PRO A 39 -0.970 1.230 5.494 1.00 0.00 N ATOM 76 CA PRO A 39 -0.657 0.661 6.789 1.00 0.00 C ATOM 77 C PRO A 39 -0.130 -0.766 6.682 1.00 0.00 C ATOM 78 O PRO A 39 -0.298 -1.478 5.693 1.00 0.00 O ATOM 79 CB PRO A 39 -1.999 0.554 7.506 1.00 0.00 C ATOM 80 CG PRO A 39 -2.961 0.271 6.364 1.00 0.00 C ATOM 81 CD PRO A 39 -2.376 1.034 5.191 1.00 0.00 C ATOM 0 HA PRO A 39 0.095 1.275 7.284 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -2.001 -0.246 8.246 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -2.253 1.475 8.032 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.026 -0.796 6.153 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -3.969 0.612 6.598 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.500 0.476 4.263 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -2.882 1.990 5.058 1.00 0.00 H new ATOM 86 N ALA A 40 0.385 -1.221 7.818 1.00 0.00 N ATOM 87 CA ALA A 40 0.720 -2.593 8.138 1.00 0.00 C ATOM 88 C ALA A 40 -0.258 -3.696 7.691 1.00 0.00 C ATOM 89 O ALA A 40 0.191 -4.822 7.487 1.00 0.00 O ATOM 90 CB ALA A 40 0.851 -2.605 9.661 1.00 0.00 C ATOM 0 H ALA A 40 0.592 -0.590 8.592 1.00 0.00 H new ATOM 0 HA ALA A 40 1.620 -2.851 7.579 1.00 0.00 H new ATOM 0 HB1 ALA A 40 1.105 -3.611 9.996 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.636 -1.912 9.964 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.095 -2.301 10.110 1.00 0.00 H new ATOM 96 N GLU A 41 -1.562 -3.423 7.547 1.00 0.00 N ATOM 97 CA GLU A 41 -2.537 -4.445 7.179 1.00 0.00 C ATOM 98 C GLU A 41 -2.644 -4.591 5.658 1.00 0.00 C ATOM 99 O GLU A 41 -3.296 -5.515 5.176 1.00 0.00 O ATOM 100 CB GLU A 41 -3.881 -4.189 7.887 1.00 0.00 C ATOM 101 CG GLU A 41 -4.579 -2.853 7.576 1.00 0.00 C ATOM 102 CD GLU A 41 -5.215 -2.793 6.191 1.00 0.00 C ATOM 103 OE1 GLU A 41 -6.383 -3.221 6.090 1.00 0.00 O ATOM 104 OE2 GLU A 41 -4.525 -2.310 5.268 1.00 0.00 O ATOM 0 H GLU A 41 -1.963 -2.495 7.682 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.191 -5.416 7.533 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -4.563 -4.999 7.627 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -3.716 -4.245 8.963 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -5.349 -2.674 8.326 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -3.852 -2.046 7.666 1.00 0.00 H new ATOM 109 N CYS A 42 -1.970 -3.708 4.904 1.00 0.00 N ATOM 110 CA CYS A 42 -2.071 -3.640 3.457 1.00 0.00 C ATOM 111 C CYS A 42 -1.756 -4.953 2.705 1.00 0.00 C ATOM 112 O CYS A 42 -0.670 -5.125 2.152 1.00 0.00 O ATOM 113 CB CYS A 42 -1.226 -2.456 2.974 1.00 0.00 C ATOM 114 SG CYS A 42 -1.447 -2.276 1.189 1.00 0.00 S ATOM 0 H CYS A 42 -1.333 -3.016 5.299 1.00 0.00 H new ATOM 0 HA CYS A 42 -3.121 -3.482 3.209 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.528 -1.542 3.486 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.175 -2.621 3.210 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.895 -1.167 0.793 1.00 0.00 H new ATOM 118 N GLU A 43 -2.745 -5.838 2.578 1.00 0.00 N ATOM 119 CA GLU A 43 -2.782 -7.054 1.753 1.00 0.00 C ATOM 120 C GLU A 43 -1.870 -7.036 0.520 1.00 0.00 C ATOM 121 O GLU A 43 -1.188 -8.010 0.208 1.00 0.00 O ATOM 122 CB GLU A 43 -4.210 -7.240 1.217 1.00 0.00 C ATOM 123 CG GLU A 43 -5.369 -7.201 2.223 1.00 0.00 C ATOM 124 CD GLU A 43 -6.697 -7.204 1.478 1.00 0.00 C ATOM 125 OE1 GLU A 43 -6.879 -6.258 0.675 1.00 0.00 O ATOM 126 OE2 GLU A 43 -7.468 -8.167 1.660 1.00 0.00 O ATOM 0 H GLU A 43 -3.617 -5.715 3.092 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.438 -7.852 2.411 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.390 -6.466 0.471 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.250 -8.198 0.699 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.313 -8.061 2.890 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.293 -6.310 2.846 1.00 0.00 H new ATOM 131 N LYS A 44 -1.913 -5.941 -0.238 1.00 0.00 N ATOM 132 CA LYS A 44 -1.207 -5.805 -1.493 1.00 0.00 C ATOM 133 C LYS A 44 0.298 -5.815 -1.228 1.00 0.00 C ATOM 134 O LYS A 44 1.076 -6.465 -1.923 1.00 0.00 O ATOM 135 CB LYS A 44 -1.693 -4.508 -2.126 1.00 0.00 C ATOM 136 CG LYS A 44 -3.196 -4.637 -2.408 1.00 0.00 C ATOM 137 CD LYS A 44 -4.086 -3.773 -1.496 1.00 0.00 C ATOM 138 CE LYS A 44 -5.576 -3.834 -1.872 1.00 0.00 C ATOM 139 NZ LYS A 44 -6.224 -5.111 -1.499 1.00 0.00 N ATOM 0 H LYS A 44 -2.452 -5.113 0.016 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.402 -6.629 -2.179 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.504 -3.667 -1.459 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.150 -4.311 -3.050 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.384 -4.363 -3.446 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.487 -5.682 -2.297 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.964 -4.101 -0.464 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.748 -2.738 -1.544 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -6.100 -3.013 -1.384 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.678 -3.683 -2.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.178 -5.150 -1.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.658 -5.906 -1.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.292 -5.176 -0.463 1.00 0.00 H new ATOM 149 N CYS A 45 0.683 -5.120 -0.162 1.00 0.00 N ATOM 150 CA CYS A 45 2.030 -5.019 0.352 1.00 0.00 C ATOM 151 C CYS A 45 2.407 -6.215 1.223 1.00 0.00 C ATOM 152 O CYS A 45 3.591 -6.548 1.339 1.00 0.00 O ATOM 153 CB CYS A 45 2.090 -3.743 1.178 1.00 0.00 C ATOM 154 SG CYS A 45 2.519 -2.295 0.192 1.00 0.00 S ATOM 0 H CYS A 45 0.017 -4.583 0.394 1.00 0.00 H new ATOM 0 HA CYS A 45 2.737 -5.003 -0.478 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.124 -3.579 1.656 1.00 0.00 H new ATOM 0 HB3 CYS A 45 2.824 -3.865 1.975 1.00 0.00 H new ATOM 0 HG CYS A 45 2.550 -1.244 0.956 1.00 0.00 H new ATOM 158 N ALA A 46 1.442 -6.854 1.879 1.00 0.00 N ATOM 159 CA ALA A 46 1.646 -8.130 2.558 1.00 0.00 C ATOM 160 C ALA A 46 2.338 -9.155 1.647 1.00 0.00 C ATOM 161 O ALA A 46 3.071 -10.011 2.134 1.00 0.00 O ATOM 162 CB ALA A 46 0.317 -8.655 3.105 1.00 0.00 C ATOM 0 H ALA A 46 0.489 -6.498 1.955 1.00 0.00 H new ATOM 0 HA ALA A 46 2.317 -7.966 3.401 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.482 -9.607 3.609 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -0.095 -7.936 3.813 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.384 -8.797 2.283 1.00 0.00 H new ATOM 168 N LYS A 47 2.145 -9.031 0.326 1.00 0.00 N ATOM 169 CA LYS A 47 2.873 -9.791 -0.674 1.00 0.00 C ATOM 170 C LYS A 47 4.369 -9.435 -0.676 1.00 0.00 C ATOM 171 O LYS A 47 5.182 -10.265 -0.280 1.00 0.00 O ATOM 172 CB LYS A 47 2.234 -9.583 -2.049 1.00 0.00 C ATOM 173 CG LYS A 47 0.757 -9.982 -2.012 1.00 0.00 C ATOM 174 CD LYS A 47 0.062 -9.806 -3.370 1.00 0.00 C ATOM 175 CE LYS A 47 0.708 -10.586 -4.524 1.00 0.00 C ATOM 176 NZ LYS A 47 0.867 -12.020 -4.201 1.00 0.00 N ATOM 0 H LYS A 47 1.464 -8.385 -0.074 1.00 0.00 H new ATOM 0 HA LYS A 47 2.809 -10.850 -0.423 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.329 -8.539 -2.348 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.760 -10.177 -2.796 1.00 0.00 H new ATOM 0 HG2 LYS A 47 0.674 -11.022 -1.698 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.241 -9.381 -1.264 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -0.978 -10.119 -3.275 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.054 -8.746 -3.625 1.00 0.00 H new ATOM 0 HE2 LYS A 47 0.096 -10.482 -5.420 1.00 0.00 H new ATOM 0 HE3 LYS A 47 1.683 -10.155 -4.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 1.195 -12.532 -5.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 1.564 -12.129 -3.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -0.047 -12.410 -3.894 1.00 0.00 H new ATOM 186 N ASP A 48 4.725 -8.220 -1.121 1.00 0.00 N ATOM 187 CA ASP A 48 6.115 -7.756 -1.130 1.00 0.00 C ATOM 188 C ASP A 48 6.178 -6.243 -1.292 1.00 0.00 C ATOM 189 O ASP A 48 6.761 -5.702 -2.228 1.00 0.00 O ATOM 190 CB ASP A 48 6.920 -8.505 -2.189 1.00 0.00 C ATOM 191 CG ASP A 48 8.355 -8.007 -2.317 1.00 0.00 C ATOM 192 OD1 ASP A 48 8.972 -7.656 -1.285 1.00 0.00 O ATOM 193 OD2 ASP A 48 8.852 -7.891 -3.459 1.00 0.00 O ATOM 0 H ASP A 48 4.059 -7.537 -1.482 1.00 0.00 H new ATOM 0 HA ASP A 48 6.575 -7.982 -0.168 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.931 -9.567 -1.943 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.421 -8.406 -3.153 1.00 0.00 H new ATOM 197 N CYS A 49 5.509 -5.577 -0.355 1.00 0.00 N ATOM 198 CA CYS A 49 5.444 -4.114 -0.242 1.00 0.00 C ATOM 199 C CYS A 49 5.392 -3.422 -1.632 1.00 0.00 C ATOM 200 O CYS A 49 6.228 -2.584 -1.939 1.00 0.00 O ATOM 201 CB CYS A 49 6.558 -3.599 0.714 1.00 0.00 C ATOM 202 SG CYS A 49 6.471 -1.798 0.840 1.00 0.00 S ATOM 0 H CYS A 49 4.977 -6.053 0.374 1.00 0.00 H new ATOM 0 HA CYS A 49 4.500 -3.829 0.222 1.00 0.00 H new ATOM 0 HB2 CYS A 49 6.440 -4.048 1.700 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.537 -3.900 0.342 1.00 0.00 H new ATOM 0 HG CYS A 49 6.301 -1.288 -0.344 1.00 0.00 H new ATOM 206 N VAL A 50 4.408 -3.745 -2.485 1.00 0.00 N ATOM 207 CA VAL A 50 4.330 -3.379 -3.920 1.00 0.00 C ATOM 208 C VAL A 50 5.045 -2.102 -4.406 1.00 0.00 C ATOM 209 O VAL A 50 5.490 -2.038 -5.550 1.00 0.00 O ATOM 210 CB VAL A 50 2.868 -3.274 -4.422 1.00 0.00 C ATOM 211 CG1 VAL A 50 1.812 -4.300 -4.007 1.00 0.00 C ATOM 212 CG2 VAL A 50 2.245 -2.019 -3.852 1.00 0.00 C ATOM 0 H VAL A 50 3.603 -4.295 -2.185 1.00 0.00 H new ATOM 0 HA VAL A 50 4.882 -4.218 -4.344 1.00 0.00 H new ATOM 0 HB VAL A 50 3.043 -3.374 -5.493 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.857 -4.045 -4.466 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.120 -5.292 -4.336 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.706 -4.294 -2.922 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.215 -1.934 -4.199 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.258 -2.068 -2.763 1.00 0.00 H new ATOM 0 HG23 VAL A 50 2.812 -1.149 -4.183 1.00 0.00 H new ATOM 222 N CYS A 51 5.036 -1.054 -3.584 1.00 0.00 N ATOM 223 CA CYS A 51 5.450 0.298 -3.888 1.00 0.00 C ATOM 224 C CYS A 51 6.974 0.350 -3.945 1.00 0.00 C ATOM 225 O CYS A 51 7.514 1.081 -4.764 1.00 0.00 O ATOM 226 CB CYS A 51 4.937 1.241 -2.777 1.00 0.00 C ATOM 227 SG CYS A 51 3.304 0.794 -2.077 1.00 0.00 S ATOM 0 H CYS A 51 4.714 -1.143 -2.620 1.00 0.00 H new ATOM 0 HA CYS A 51 5.040 0.611 -4.848 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.669 1.259 -1.970 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.879 2.253 -3.178 1.00 0.00 H new ATOM 0 HG CYS A 51 3.412 -0.306 -1.393 1.00 0.00 H new ATOM 231 N LYS A 52 7.611 -0.427 -3.057 1.00 0.00 N ATOM 232 CA LYS A 52 9.013 -0.471 -2.627 1.00 0.00 C ATOM 233 C LYS A 52 9.922 0.730 -2.817 1.00 0.00 C ATOM 234 O LYS A 52 10.610 1.109 -1.868 1.00 0.00 O ATOM 235 CB LYS A 52 9.691 -1.801 -2.985 1.00 0.00 C ATOM 236 CG LYS A 52 9.442 -2.808 -1.848 1.00 0.00 C ATOM 237 CD LYS A 52 9.427 -4.281 -2.279 1.00 0.00 C ATOM 238 CE LYS A 52 10.807 -4.862 -2.596 1.00 0.00 C ATOM 239 NZ LYS A 52 10.734 -6.337 -2.670 1.00 0.00 N ATOM 0 H LYS A 52 7.077 -1.137 -2.556 1.00 0.00 H new ATOM 0 HA LYS A 52 8.873 -0.396 -1.549 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.293 -2.186 -3.924 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.761 -1.652 -3.129 1.00 0.00 H new ATOM 0 HG2 LYS A 52 10.213 -2.675 -1.089 1.00 0.00 H new ATOM 0 HG3 LYS A 52 8.488 -2.573 -1.377 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.970 -4.874 -1.487 1.00 0.00 H new ATOM 0 HD3 LYS A 52 8.793 -4.383 -3.160 1.00 0.00 H new ATOM 0 HE2 LYS A 52 11.170 -4.460 -3.542 1.00 0.00 H new ATOM 0 HE3 LYS A 52 11.521 -4.564 -1.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 11.688 -6.725 -2.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 10.343 -6.710 -1.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 10.120 -6.615 -3.462 1.00 0.00 H new ATOM 332 N ALA A 61 3.054 10.591 0.566 1.00 0.00 N ATOM 333 CA ALA A 61 1.857 11.410 0.379 1.00 0.00 C ATOM 334 C ALA A 61 0.517 10.797 0.792 1.00 0.00 C ATOM 335 O ALA A 61 -0.518 11.167 0.247 1.00 0.00 O ATOM 336 CB ALA A 61 1.813 11.850 -1.087 1.00 0.00 C ATOM 0 HA ALA A 61 1.963 12.244 1.072 1.00 0.00 H new ATOM 0 HB1 ALA A 61 0.928 12.464 -1.256 1.00 0.00 H new ATOM 0 HB2 ALA A 61 2.707 12.429 -1.320 1.00 0.00 H new ATOM 0 HB3 ALA A 61 1.773 10.971 -1.730 1.00 0.00 H new ATOM 342 N GLU A 62 0.523 9.870 1.747 1.00 0.00 N ATOM 343 CA GLU A 62 -0.662 9.402 2.453 1.00 0.00 C ATOM 344 C GLU A 62 -1.588 8.539 1.580 1.00 0.00 C ATOM 345 O GLU A 62 -2.670 8.142 2.004 1.00 0.00 O ATOM 346 CB GLU A 62 -1.356 10.612 3.109 1.00 0.00 C ATOM 347 CG GLU A 62 -0.392 11.703 3.578 1.00 0.00 C ATOM 348 CD GLU A 62 -0.992 12.623 4.635 1.00 0.00 C ATOM 349 OE1 GLU A 62 -1.115 12.159 5.788 1.00 0.00 O ATOM 350 OE2 GLU A 62 -1.318 13.772 4.265 1.00 0.00 O ATOM 0 H GLU A 62 1.379 9.412 2.058 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.361 8.715 3.244 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -2.059 11.044 2.397 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -1.939 10.265 3.962 1.00 0.00 H new ATOM 0 HG2 GLU A 62 0.507 11.236 3.981 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -0.084 12.300 2.719 1.00 0.00 H new ATOM 355 N LYS A 63 -1.128 8.224 0.364 1.00 0.00 N ATOM 356 CA LYS A 63 -1.759 7.345 -0.604 1.00 0.00 C ATOM 357 C LYS A 63 -0.744 7.021 -1.699 1.00 0.00 C ATOM 358 O LYS A 63 0.203 7.785 -1.897 1.00 0.00 O ATOM 359 CB LYS A 63 -3.008 8.027 -1.192 1.00 0.00 C ATOM 360 CG LYS A 63 -2.741 9.442 -1.751 1.00 0.00 C ATOM 361 CD LYS A 63 -2.228 9.514 -3.205 1.00 0.00 C ATOM 362 CE LYS A 63 -3.222 9.033 -4.275 1.00 0.00 C ATOM 363 NZ LYS A 63 -2.532 8.237 -5.314 1.00 0.00 N ATOM 0 H LYS A 63 -0.248 8.605 0.016 1.00 0.00 H new ATOM 0 HA LYS A 63 -2.078 6.419 -0.126 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -3.411 7.402 -1.989 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -3.774 8.090 -0.419 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -3.665 10.017 -1.685 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -2.013 9.934 -1.106 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -1.953 10.545 -3.425 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -1.319 8.918 -3.282 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -4.002 8.432 -3.809 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -3.712 9.891 -4.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -2.858 8.537 -6.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -1.505 8.385 -5.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -2.747 7.229 -5.179 1.00 0.00 H new ATOM 373 N CYS A 64 -0.912 5.887 -2.386 1.00 0.00 N ATOM 374 CA CYS A 64 -0.147 5.537 -3.583 1.00 0.00 C ATOM 375 C CYS A 64 -1.103 5.250 -4.750 1.00 0.00 C ATOM 376 O CYS A 64 -2.260 5.681 -4.686 1.00 0.00 O ATOM 377 CB CYS A 64 0.788 4.376 -3.247 1.00 0.00 C ATOM 378 SG CYS A 64 -0.149 2.897 -2.891 1.00 0.00 S ATOM 0 H CYS A 64 -1.594 5.177 -2.121 1.00 0.00 H new ATOM 0 HA CYS A 64 0.479 6.367 -3.909 1.00 0.00 H new ATOM 0 HB2 CYS A 64 1.464 4.193 -4.082 1.00 0.00 H new ATOM 0 HB3 CYS A 64 1.406 4.637 -2.388 1.00 0.00 H new ATOM 0 HG CYS A 64 0.134 2.482 -1.692 1.00 0.00 H new ATOM 382 N SER A 65 -0.670 4.524 -5.787 1.00 0.00 N ATOM 383 CA SER A 65 -1.531 4.184 -6.920 1.00 0.00 C ATOM 384 C SER A 65 -1.193 2.823 -7.526 1.00 0.00 C ATOM 385 O SER A 65 -1.107 2.679 -8.743 1.00 0.00 O ATOM 386 CB SER A 65 -1.513 5.292 -7.990 1.00 0.00 C ATOM 387 OG SER A 65 -1.808 6.568 -7.450 1.00 0.00 O ATOM 0 H SER A 65 0.280 4.159 -5.862 1.00 0.00 H new ATOM 0 HA SER A 65 -2.546 4.109 -6.529 1.00 0.00 H new ATOM 0 HB2 SER A 65 -0.532 5.319 -8.465 1.00 0.00 H new ATOM 0 HB3 SER A 65 -2.238 5.053 -8.769 1.00 0.00 H new ATOM 0 HG SER A 65 -1.784 7.239 -8.164 1.00 0.00 H new ATOM 392 N CYS A 66 -1.036 1.820 -6.656 1.00 0.00 N ATOM 393 CA CYS A 66 -0.973 0.407 -7.036 1.00 0.00 C ATOM 394 C CYS A 66 -1.969 -0.383 -6.201 1.00 0.00 C ATOM 395 O CYS A 66 -2.913 -0.981 -6.699 1.00 0.00 O ATOM 396 CB CYS A 66 0.446 -0.184 -6.944 1.00 0.00 C ATOM 397 SG CYS A 66 1.573 0.627 -5.775 1.00 0.00 S ATOM 0 H CYS A 66 -0.948 1.971 -5.651 1.00 0.00 H new ATOM 0 HA CYS A 66 -1.244 0.332 -8.089 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.363 -1.235 -6.668 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.897 -0.150 -7.936 1.00 0.00 H new ATOM 0 HG CYS A 66 2.778 0.172 -5.948 1.00 0.00 H new ATOM 401 N CYS A 67 -1.754 -0.318 -4.895 1.00 0.00 N ATOM 402 CA CYS A 67 -2.563 -0.958 -3.873 1.00 0.00 C ATOM 403 C CYS A 67 -4.045 -0.609 -3.970 1.00 0.00 C ATOM 404 O CYS A 67 -4.907 -1.438 -3.683 1.00 0.00 O ATOM 405 CB CYS A 67 -1.986 -0.550 -2.522 1.00 0.00 C ATOM 406 SG CYS A 67 -0.284 -1.083 -2.456 1.00 0.00 S ATOM 0 H CYS A 67 -0.973 0.208 -4.503 1.00 0.00 H new ATOM 0 HA CYS A 67 -2.522 -2.039 -4.010 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -2.051 0.530 -2.392 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -2.558 -1.004 -1.712 1.00 0.00 H new ATOM 0 HG CYS A 67 -0.208 -2.335 -2.799 1.00 0.00 H new