USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=17 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= 0.129 USER MOD Set 1.2: A 35 CYS SG : rot 170:sc= 0.0139 USER MOD Set 1.3: A 37 CYS SG : rot 40:sc= -0.812 USER MOD Set 1.4: A 38 CYS SG : rot 180:sc= -0.335 USER MOD Set 1.5: A 42 CYS SG : rot 171:sc= -0.102 USER MOD Set 1.6: A 45 CYS SG : rot 180:sc= -4.67! USER MOD Set 1.7: A 49 CYS SG : rot -36:sc= 0.22 USER MOD Set 1.8: A 51 CYS SG : rot 73:sc= -3.54! USER MOD Set 1.9: A 64 CYS SG : rot 180:sc= 0.0703 USER MOD Set 1.10: A 66 CYS SG : rot 180:sc= 0 USER MOD Set 1.11: A 67 CYS SG : rot 10:sc= -6.49! USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 23:sc= 0.631 USER MOD Single : A 44 LYS NZ :NH3+ 167:sc= 1.18 (180deg=1.13) USER MOD Single : A 47 LYS NZ :NH3+ -164:sc=-0.00339! (180deg=-0.464!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 1.01 (180deg=1.01) USER MOD Single : A 63 LYS NZ :NH3+ -174:sc= 1.42 (180deg=1.22) USER MOD Single : A 65 SER OG : rot 47:sc= 0.526 USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 33 3.713 -2.188 8.437 1.00 0.00 N ATOM 20 CA SER A 33 3.514 -0.736 8.452 1.00 0.00 C ATOM 21 C SER A 33 4.500 -0.145 7.477 1.00 0.00 C ATOM 22 O SER A 33 5.063 0.929 7.665 1.00 0.00 O ATOM 23 CB SER A 33 3.892 -0.276 9.841 1.00 0.00 C ATOM 24 OG SER A 33 3.133 0.838 10.266 1.00 0.00 O ATOM 0 HA SER A 33 2.495 -0.448 8.195 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.751 -1.097 10.544 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.951 -0.019 9.860 1.00 0.00 H new ATOM 0 HG SER A 33 3.411 1.098 11.169 1.00 0.00 H new ATOM 29 N CYS A 34 4.724 -0.940 6.444 1.00 0.00 N ATOM 30 CA CYS A 34 5.863 -0.882 5.578 1.00 0.00 C ATOM 31 C CYS A 34 6.065 0.415 4.777 1.00 0.00 C ATOM 32 O CYS A 34 7.021 0.515 4.011 1.00 0.00 O ATOM 33 CB CYS A 34 5.696 -2.053 4.580 1.00 0.00 C ATOM 34 SG CYS A 34 4.012 -1.995 3.878 1.00 0.00 S ATOM 0 H CYS A 34 4.073 -1.680 6.183 1.00 0.00 H new ATOM 0 HA CYS A 34 6.744 -0.935 6.218 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.438 -1.980 3.785 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.862 -3.005 5.084 1.00 0.00 H new ATOM 0 HG CYS A 34 4.084 -1.936 2.581 1.00 0.00 H new ATOM 38 N CYS A 35 5.143 1.362 4.924 1.00 0.00 N ATOM 39 CA CYS A 35 4.944 2.495 4.020 1.00 0.00 C ATOM 40 C CYS A 35 4.642 3.850 4.676 1.00 0.00 C ATOM 41 O CYS A 35 4.951 4.144 5.826 1.00 0.00 O ATOM 42 CB CYS A 35 3.757 2.041 3.144 1.00 0.00 C ATOM 43 SG CYS A 35 4.328 1.347 1.591 1.00 0.00 S ATOM 0 H CYS A 35 4.488 1.363 5.706 1.00 0.00 H new ATOM 0 HA CYS A 35 5.871 2.703 3.486 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.167 1.299 3.682 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.101 2.889 2.947 1.00 0.00 H new ATOM 0 HG CYS A 35 3.331 0.784 0.975 1.00 0.00 H new ATOM 47 N SER A 36 4.040 4.720 3.870 1.00 0.00 N ATOM 48 CA SER A 36 3.414 5.971 4.284 1.00 0.00 C ATOM 49 C SER A 36 2.121 6.178 3.474 1.00 0.00 C ATOM 50 O SER A 36 1.117 6.654 3.996 1.00 0.00 O ATOM 51 CB SER A 36 4.460 7.082 4.232 1.00 0.00 C ATOM 52 OG SER A 36 5.320 6.903 5.344 1.00 0.00 O ATOM 0 H SER A 36 3.972 4.564 2.864 1.00 0.00 H new ATOM 0 HA SER A 36 3.077 5.965 5.321 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.023 7.037 3.300 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.983 8.061 4.269 1.00 0.00 H new ATOM 0 HG SER A 36 5.281 5.970 5.641 1.00 0.00 H new ATOM 57 N CYS A 37 2.116 5.711 2.218 1.00 0.00 N ATOM 58 CA CYS A 37 0.957 5.518 1.365 1.00 0.00 C ATOM 59 C CYS A 37 0.015 4.397 1.848 1.00 0.00 C ATOM 60 O CYS A 37 -1.077 4.262 1.299 1.00 0.00 O ATOM 61 CB CYS A 37 1.364 5.273 -0.111 1.00 0.00 C ATOM 62 SG CYS A 37 2.926 4.450 -0.486 1.00 0.00 S ATOM 0 H CYS A 37 2.982 5.444 1.750 1.00 0.00 H new ATOM 0 HA CYS A 37 0.399 6.452 1.429 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.569 4.689 -0.575 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.379 6.242 -0.609 1.00 0.00 H new ATOM 0 HG CYS A 37 3.119 3.480 0.358 1.00 0.00 H new ATOM 66 N CYS A 38 0.439 3.570 2.810 1.00 0.00 N ATOM 67 CA CYS A 38 -0.242 2.332 3.179 1.00 0.00 C ATOM 68 C CYS A 38 -0.030 1.978 4.656 1.00 0.00 C ATOM 69 O CYS A 38 1.050 2.261 5.176 1.00 0.00 O ATOM 70 CB CYS A 38 0.381 1.183 2.388 1.00 0.00 C ATOM 71 SG CYS A 38 0.471 1.378 0.607 1.00 0.00 S ATOM 0 H CYS A 38 1.279 3.748 3.361 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.304 2.474 2.977 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.392 1.022 2.763 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.186 0.277 2.602 1.00 0.00 H new ATOM 0 HG CYS A 38 1.024 0.325 0.083 1.00 0.00 H new ATOM 75 N PRO A 39 -0.982 1.279 5.297 1.00 0.00 N ATOM 76 CA PRO A 39 -0.835 0.782 6.650 1.00 0.00 C ATOM 77 C PRO A 39 -0.361 -0.666 6.743 1.00 0.00 C ATOM 78 O PRO A 39 -0.343 -1.440 5.787 1.00 0.00 O ATOM 79 CB PRO A 39 -2.248 0.796 7.212 1.00 0.00 C ATOM 80 CG PRO A 39 -3.114 0.460 6.006 1.00 0.00 C ATOM 81 CD PRO A 39 -2.352 1.086 4.852 1.00 0.00 C ATOM 0 HA PRO A 39 -0.096 1.394 7.167 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -2.370 0.064 8.010 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -2.504 1.769 7.631 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.227 -0.617 5.878 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -4.117 0.877 6.101 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.384 0.440 3.974 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -2.801 2.037 4.565 1.00 0.00 H new ATOM 86 N ALA A 40 -0.094 -1.036 7.990 1.00 0.00 N ATOM 87 CA ALA A 40 0.155 -2.369 8.492 1.00 0.00 C ATOM 88 C ALA A 40 -0.682 -3.534 7.937 1.00 0.00 C ATOM 89 O ALA A 40 -0.127 -4.622 7.796 1.00 0.00 O ATOM 90 CB ALA A 40 0.114 -2.260 10.011 1.00 0.00 C ATOM 0 H ALA A 40 -0.043 -0.343 8.737 1.00 0.00 H new ATOM 0 HA ALA A 40 1.129 -2.678 8.113 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.296 -3.240 10.451 1.00 0.00 H new ATOM 0 HB2 ALA A 40 0.882 -1.563 10.347 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.866 -1.898 10.324 1.00 0.00 H new ATOM 96 N GLU A 41 -1.970 -3.368 7.605 1.00 0.00 N ATOM 97 CA GLU A 41 -2.793 -4.458 7.103 1.00 0.00 C ATOM 98 C GLU A 41 -2.842 -4.449 5.575 1.00 0.00 C ATOM 99 O GLU A 41 -3.605 -5.221 4.993 1.00 0.00 O ATOM 100 CB GLU A 41 -4.183 -4.447 7.766 1.00 0.00 C ATOM 101 CG GLU A 41 -5.200 -3.422 7.219 1.00 0.00 C ATOM 102 CD GLU A 41 -4.901 -1.965 7.536 1.00 0.00 C ATOM 103 OE1 GLU A 41 -3.912 -1.721 8.257 1.00 0.00 O ATOM 104 OE2 GLU A 41 -5.661 -1.118 7.024 1.00 0.00 O ATOM 0 H GLU A 41 -2.461 -2.477 7.679 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.334 -5.406 7.382 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -4.616 -5.443 7.667 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -4.051 -4.261 8.832 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -5.256 -3.535 6.136 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -6.185 -3.667 7.617 1.00 0.00 H new ATOM 109 N CYS A 42 -2.038 -3.598 4.911 1.00 0.00 N ATOM 110 CA CYS A 42 -2.005 -3.538 3.456 1.00 0.00 C ATOM 111 C CYS A 42 -1.664 -4.867 2.734 1.00 0.00 C ATOM 112 O CYS A 42 -0.574 -5.049 2.189 1.00 0.00 O ATOM 113 CB CYS A 42 -1.093 -2.391 3.005 1.00 0.00 C ATOM 114 SG CYS A 42 -1.371 -2.166 1.230 1.00 0.00 S ATOM 0 H CYS A 42 -1.404 -2.944 5.370 1.00 0.00 H new ATOM 0 HA CYS A 42 -3.032 -3.343 3.146 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.324 -1.476 3.551 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.048 -2.627 3.205 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.770 -1.085 0.830 1.00 0.00 H new ATOM 118 N GLU A 43 -2.635 -5.770 2.611 1.00 0.00 N ATOM 119 CA GLU A 43 -2.605 -7.016 1.882 1.00 0.00 C ATOM 120 C GLU A 43 -1.825 -7.000 0.562 1.00 0.00 C ATOM 121 O GLU A 43 -1.098 -7.950 0.255 1.00 0.00 O ATOM 122 CB GLU A 43 -4.079 -7.319 1.669 1.00 0.00 C ATOM 123 CG GLU A 43 -4.318 -8.792 1.415 1.00 0.00 C ATOM 124 CD GLU A 43 -4.005 -9.260 -0.003 1.00 0.00 C ATOM 125 OE1 GLU A 43 -3.986 -8.421 -0.934 1.00 0.00 O ATOM 126 OE2 GLU A 43 -3.600 -10.433 -0.159 1.00 0.00 O ATOM 0 H GLU A 43 -3.538 -5.626 3.063 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.061 -7.777 2.442 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.645 -7.005 2.546 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.451 -6.739 0.824 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.713 -9.369 2.114 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.361 -9.019 1.635 1.00 0.00 H new ATOM 131 N LYS A 44 -1.962 -5.942 -0.243 1.00 0.00 N ATOM 132 CA LYS A 44 -1.269 -5.840 -1.511 1.00 0.00 C ATOM 133 C LYS A 44 0.236 -5.856 -1.277 1.00 0.00 C ATOM 134 O LYS A 44 0.987 -6.538 -1.971 1.00 0.00 O ATOM 135 CB LYS A 44 -1.713 -4.539 -2.162 1.00 0.00 C ATOM 136 CG LYS A 44 -3.172 -4.679 -2.601 1.00 0.00 C ATOM 137 CD LYS A 44 -4.150 -3.764 -1.863 1.00 0.00 C ATOM 138 CE LYS A 44 -5.509 -3.763 -2.589 1.00 0.00 C ATOM 139 NZ LYS A 44 -6.335 -2.592 -2.224 1.00 0.00 N ATOM 0 H LYS A 44 -2.555 -5.141 -0.027 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.505 -6.681 -2.163 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.608 -3.711 -1.461 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.081 -4.312 -3.020 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.238 -4.473 -3.669 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.483 -5.714 -2.457 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.276 -4.104 -0.835 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.751 -2.751 -1.817 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.344 -3.768 -3.666 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -6.050 -4.677 -2.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.133 -2.510 -2.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -6.699 -2.712 -1.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -5.755 -1.730 -2.271 1.00 0.00 H new ATOM 149 N CYS A 45 0.643 -5.119 -0.248 1.00 0.00 N ATOM 150 CA CYS A 45 2.011 -4.982 0.180 1.00 0.00 C ATOM 151 C CYS A 45 2.468 -6.217 0.950 1.00 0.00 C ATOM 152 O CYS A 45 3.546 -6.724 0.673 1.00 0.00 O ATOM 153 CB CYS A 45 2.089 -3.732 1.046 1.00 0.00 C ATOM 154 SG CYS A 45 2.556 -2.275 0.088 1.00 0.00 S ATOM 0 H CYS A 45 -0.007 -4.583 0.327 1.00 0.00 H new ATOM 0 HA CYS A 45 2.675 -4.889 -0.680 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.123 -3.559 1.521 1.00 0.00 H new ATOM 0 HB3 CYS A 45 2.814 -3.889 1.845 1.00 0.00 H new ATOM 0 HG CYS A 45 2.606 -1.238 0.871 1.00 0.00 H new ATOM 158 N ALA A 46 1.666 -6.718 1.888 1.00 0.00 N ATOM 159 CA ALA A 46 1.985 -7.883 2.725 1.00 0.00 C ATOM 160 C ALA A 46 2.737 -9.022 2.000 1.00 0.00 C ATOM 161 O ALA A 46 3.535 -9.731 2.609 1.00 0.00 O ATOM 162 CB ALA A 46 0.688 -8.403 3.347 1.00 0.00 C ATOM 0 H ALA A 46 0.751 -6.317 2.096 1.00 0.00 H new ATOM 0 HA ALA A 46 2.683 -7.540 3.488 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.906 -9.269 3.972 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.237 -7.620 3.956 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.005 -8.692 2.556 1.00 0.00 H new ATOM 168 N LYS A 47 2.472 -9.197 0.703 1.00 0.00 N ATOM 169 CA LYS A 47 3.149 -10.114 -0.200 1.00 0.00 C ATOM 170 C LYS A 47 4.626 -9.757 -0.476 1.00 0.00 C ATOM 171 O LYS A 47 5.475 -10.636 -0.354 1.00 0.00 O ATOM 172 CB LYS A 47 2.309 -10.195 -1.483 1.00 0.00 C ATOM 173 CG LYS A 47 0.918 -10.736 -1.123 1.00 0.00 C ATOM 174 CD LYS A 47 0.053 -11.081 -2.349 1.00 0.00 C ATOM 175 CE LYS A 47 -0.852 -9.929 -2.809 1.00 0.00 C ATOM 176 NZ LYS A 47 -1.803 -9.545 -1.747 1.00 0.00 N ATOM 0 H LYS A 47 1.736 -8.669 0.234 1.00 0.00 H new ATOM 0 HA LYS A 47 3.217 -11.092 0.276 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.225 -9.210 -1.943 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.792 -10.847 -2.211 1.00 0.00 H new ATOM 0 HG2 LYS A 47 1.033 -11.628 -0.507 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.395 -9.996 -0.517 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.705 -11.370 -3.173 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -0.566 -11.946 -2.114 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -0.241 -9.069 -3.083 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -1.401 -10.228 -3.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -2.567 -8.970 -2.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -2.207 -10.401 -1.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -1.306 -8.993 -1.019 1.00 0.00 H new ATOM 186 N ASP A 48 4.918 -8.498 -0.843 1.00 0.00 N ATOM 187 CA ASP A 48 6.263 -7.953 -1.114 1.00 0.00 C ATOM 188 C ASP A 48 6.233 -6.442 -1.398 1.00 0.00 C ATOM 189 O ASP A 48 6.674 -5.950 -2.432 1.00 0.00 O ATOM 190 CB ASP A 48 6.974 -8.730 -2.223 1.00 0.00 C ATOM 191 CG ASP A 48 8.372 -8.203 -2.518 1.00 0.00 C ATOM 192 OD1 ASP A 48 9.106 -7.867 -1.560 1.00 0.00 O ATOM 193 OD2 ASP A 48 8.734 -8.062 -3.707 1.00 0.00 O ATOM 0 H ASP A 48 4.188 -7.796 -0.965 1.00 0.00 H new ATOM 0 HA ASP A 48 6.847 -8.085 -0.203 1.00 0.00 H new ATOM 0 HB2 ASP A 48 7.040 -9.780 -1.938 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.375 -8.684 -3.133 1.00 0.00 H new ATOM 197 N CYS A 49 5.675 -5.721 -0.434 1.00 0.00 N ATOM 198 CA CYS A 49 5.521 -4.262 -0.345 1.00 0.00 C ATOM 199 C CYS A 49 5.401 -3.542 -1.726 1.00 0.00 C ATOM 200 O CYS A 49 6.039 -2.524 -1.956 1.00 0.00 O ATOM 201 CB CYS A 49 6.572 -3.703 0.660 1.00 0.00 C ATOM 202 SG CYS A 49 6.520 -1.898 0.781 1.00 0.00 S ATOM 0 H CYS A 49 5.279 -6.180 0.386 1.00 0.00 H new ATOM 0 HA CYS A 49 4.543 -4.021 0.072 1.00 0.00 H new ATOM 0 HB2 CYS A 49 6.395 -4.136 1.645 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.569 -4.015 0.350 1.00 0.00 H new ATOM 0 HG CYS A 49 6.263 -1.392 -0.388 1.00 0.00 H new ATOM 206 N VAL A 50 4.544 -4.010 -2.646 1.00 0.00 N ATOM 207 CA VAL A 50 4.304 -3.518 -4.030 1.00 0.00 C ATOM 208 C VAL A 50 5.093 -2.302 -4.553 1.00 0.00 C ATOM 209 O VAL A 50 5.681 -2.342 -5.631 1.00 0.00 O ATOM 210 CB VAL A 50 2.821 -3.139 -4.257 1.00 0.00 C ATOM 211 CG1 VAL A 50 1.708 -4.166 -4.461 1.00 0.00 C ATOM 212 CG2 VAL A 50 2.353 -2.275 -3.102 1.00 0.00 C ATOM 0 H VAL A 50 3.947 -4.809 -2.433 1.00 0.00 H new ATOM 0 HA VAL A 50 4.657 -4.390 -4.580 1.00 0.00 H new ATOM 0 HB VAL A 50 2.921 -2.695 -5.247 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.758 -3.650 -4.599 1.00 0.00 H new ATOM 0 HG12 VAL A 50 1.926 -4.768 -5.343 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.645 -4.813 -3.586 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.308 -2.002 -3.252 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.453 -2.830 -2.169 1.00 0.00 H new ATOM 0 HG23 VAL A 50 2.961 -1.372 -3.054 1.00 0.00 H new ATOM 222 N CYS A 51 4.963 -1.185 -3.842 1.00 0.00 N ATOM 223 CA CYS A 51 5.426 0.148 -4.166 1.00 0.00 C ATOM 224 C CYS A 51 6.953 0.142 -4.225 1.00 0.00 C ATOM 225 O CYS A 51 7.531 0.824 -5.062 1.00 0.00 O ATOM 226 CB CYS A 51 4.952 1.126 -3.062 1.00 0.00 C ATOM 227 SG CYS A 51 3.307 0.784 -2.318 1.00 0.00 S ATOM 0 H CYS A 51 4.485 -1.199 -2.941 1.00 0.00 H new ATOM 0 HA CYS A 51 5.025 0.463 -5.130 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.694 1.126 -2.264 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.935 2.132 -3.481 1.00 0.00 H new ATOM 0 HG CYS A 51 3.388 -0.260 -1.548 1.00 0.00 H new ATOM 231 N LYS A 52 7.549 -0.639 -3.312 1.00 0.00 N ATOM 232 CA LYS A 52 8.937 -0.757 -2.858 1.00 0.00 C ATOM 233 C LYS A 52 9.919 0.393 -2.998 1.00 0.00 C ATOM 234 O LYS A 52 10.645 0.666 -2.042 1.00 0.00 O ATOM 235 CB LYS A 52 9.552 -2.111 -3.234 1.00 0.00 C ATOM 236 CG LYS A 52 9.293 -3.116 -2.102 1.00 0.00 C ATOM 237 CD LYS A 52 9.338 -4.582 -2.544 1.00 0.00 C ATOM 238 CE LYS A 52 10.723 -5.071 -2.966 1.00 0.00 C ATOM 239 NZ LYS A 52 10.714 -6.544 -3.098 1.00 0.00 N ATOM 0 H LYS A 52 6.972 -1.305 -2.798 1.00 0.00 H new ATOM 0 HA LYS A 52 8.771 -0.682 -1.783 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.118 -2.475 -4.165 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.624 -2.003 -3.402 1.00 0.00 H new ATOM 0 HG2 LYS A 52 10.033 -2.962 -1.317 1.00 0.00 H new ATOM 0 HG3 LYS A 52 8.316 -2.910 -1.664 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.979 -5.207 -1.726 1.00 0.00 H new ATOM 0 HD3 LYS A 52 8.648 -4.719 -3.377 1.00 0.00 H new ATOM 0 HE2 LYS A 52 11.008 -4.613 -3.913 1.00 0.00 H new ATOM 0 HE3 LYS A 52 11.466 -4.767 -2.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 11.658 -6.873 -3.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 10.461 -6.973 -2.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 10.017 -6.824 -3.817 1.00 0.00 H new ATOM 332 N ALA A 61 3.095 10.314 1.175 1.00 0.00 N ATOM 333 CA ALA A 61 1.950 11.033 0.626 1.00 0.00 C ATOM 334 C ALA A 61 0.594 10.408 0.939 1.00 0.00 C ATOM 335 O ALA A 61 -0.381 10.615 0.205 1.00 0.00 O ATOM 336 CB ALA A 61 2.156 11.247 -0.877 1.00 0.00 C ATOM 0 HA ALA A 61 1.912 11.998 1.132 1.00 0.00 H new ATOM 0 HB1 ALA A 61 1.301 11.784 -1.289 1.00 0.00 H new ATOM 0 HB2 ALA A 61 3.063 11.829 -1.041 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.250 10.281 -1.373 1.00 0.00 H new ATOM 342 N GLU A 62 0.501 9.678 2.057 1.00 0.00 N ATOM 343 CA GLU A 62 -0.765 9.260 2.661 1.00 0.00 C ATOM 344 C GLU A 62 -1.506 8.146 1.893 1.00 0.00 C ATOM 345 O GLU A 62 -2.374 7.479 2.447 1.00 0.00 O ATOM 346 CB GLU A 62 -1.687 10.479 2.913 1.00 0.00 C ATOM 347 CG GLU A 62 -1.116 11.900 2.938 1.00 0.00 C ATOM 348 CD GLU A 62 -2.210 12.953 3.025 1.00 0.00 C ATOM 349 OE1 GLU A 62 -2.704 13.297 1.923 1.00 0.00 O ATOM 350 OE2 GLU A 62 -2.539 13.367 4.153 1.00 0.00 O ATOM 0 H GLU A 62 1.319 9.357 2.575 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.496 8.812 3.617 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -2.462 10.458 2.147 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -2.181 10.315 3.871 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -0.443 12.005 3.789 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -0.522 12.068 2.040 1.00 0.00 H new ATOM 355 N LYS A 63 -1.197 7.991 0.601 1.00 0.00 N ATOM 356 CA LYS A 63 -1.883 7.157 -0.374 1.00 0.00 C ATOM 357 C LYS A 63 -0.968 6.980 -1.591 1.00 0.00 C ATOM 358 O LYS A 63 -0.201 7.886 -1.914 1.00 0.00 O ATOM 359 CB LYS A 63 -3.203 7.850 -0.793 1.00 0.00 C ATOM 360 CG LYS A 63 -2.957 9.368 -0.873 1.00 0.00 C ATOM 361 CD LYS A 63 -4.073 10.301 -1.338 1.00 0.00 C ATOM 362 CE LYS A 63 -3.972 11.618 -0.536 1.00 0.00 C ATOM 363 NZ LYS A 63 -2.590 12.162 -0.422 1.00 0.00 N ATOM 0 H LYS A 63 -0.405 8.482 0.187 1.00 0.00 H new ATOM 0 HA LYS A 63 -2.116 6.181 0.051 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -3.540 7.470 -1.757 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -3.990 7.632 -0.072 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -2.651 9.699 0.119 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -2.107 9.524 -1.537 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -3.982 10.499 -2.406 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -5.046 9.836 -1.182 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -4.607 12.367 -1.009 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -4.368 11.451 0.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -2.593 12.986 0.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -1.960 11.430 -0.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -2.252 12.450 -1.362 1.00 0.00 H new ATOM 373 N CYS A 64 -1.028 5.819 -2.250 1.00 0.00 N ATOM 374 CA CYS A 64 -0.390 5.566 -3.544 1.00 0.00 C ATOM 375 C CYS A 64 -1.471 5.229 -4.581 1.00 0.00 C ATOM 376 O CYS A 64 -2.660 5.193 -4.258 1.00 0.00 O ATOM 377 CB CYS A 64 0.669 4.452 -3.403 1.00 0.00 C ATOM 378 SG CYS A 64 -0.148 2.840 -3.386 1.00 0.00 S ATOM 0 H CYS A 64 -1.534 5.010 -1.889 1.00 0.00 H new ATOM 0 HA CYS A 64 0.135 6.456 -3.891 1.00 0.00 H new ATOM 0 HB2 CYS A 64 1.378 4.503 -4.229 1.00 0.00 H new ATOM 0 HB3 CYS A 64 1.239 4.592 -2.485 1.00 0.00 H new ATOM 0 HG CYS A 64 0.745 1.902 -3.269 1.00 0.00 H new ATOM 382 N SER A 65 -1.071 4.908 -5.811 1.00 0.00 N ATOM 383 CA SER A 65 -1.984 4.476 -6.857 1.00 0.00 C ATOM 384 C SER A 65 -1.460 3.207 -7.499 1.00 0.00 C ATOM 385 O SER A 65 -1.171 3.161 -8.695 1.00 0.00 O ATOM 386 CB SER A 65 -2.212 5.609 -7.860 1.00 0.00 C ATOM 387 OG SER A 65 -1.022 5.862 -8.581 1.00 0.00 O ATOM 0 H SER A 65 -0.096 4.942 -6.107 1.00 0.00 H new ATOM 0 HA SER A 65 -2.959 4.239 -6.432 1.00 0.00 H new ATOM 0 HB2 SER A 65 -3.014 5.341 -8.548 1.00 0.00 H new ATOM 0 HB3 SER A 65 -2.529 6.511 -7.337 1.00 0.00 H new ATOM 0 HG SER A 65 -0.636 5.014 -8.884 1.00 0.00 H new ATOM 392 N CYS A 66 -1.350 2.177 -6.658 1.00 0.00 N ATOM 393 CA CYS A 66 -1.091 0.815 -7.094 1.00 0.00 C ATOM 394 C CYS A 66 -1.929 -0.182 -6.281 1.00 0.00 C ATOM 395 O CYS A 66 -2.831 -0.829 -6.803 1.00 0.00 O ATOM 396 CB CYS A 66 0.421 0.573 -7.298 1.00 0.00 C ATOM 397 SG CYS A 66 1.487 0.056 -5.912 1.00 0.00 S ATOM 0 H CYS A 66 -1.440 2.272 -5.646 1.00 0.00 H new ATOM 0 HA CYS A 66 -1.459 0.625 -8.102 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.521 -0.184 -8.076 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.841 1.497 -7.696 1.00 0.00 H new ATOM 0 HG CYS A 66 2.709 -0.084 -6.333 1.00 0.00 H new ATOM 401 N CYS A 67 -1.789 -0.143 -4.960 1.00 0.00 N ATOM 402 CA CYS A 67 -2.612 -0.849 -3.969 1.00 0.00 C ATOM 403 C CYS A 67 -4.101 -0.480 -3.932 1.00 0.00 C ATOM 404 O CYS A 67 -4.735 -0.678 -2.895 1.00 0.00 O ATOM 405 CB CYS A 67 -2.034 -0.549 -2.584 1.00 0.00 C ATOM 406 SG CYS A 67 -0.345 -1.083 -2.483 1.00 0.00 S ATOM 0 H CYS A 67 -1.056 0.414 -4.521 1.00 0.00 H new ATOM 0 HA CYS A 67 -2.575 -1.899 -4.260 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -2.096 0.520 -2.382 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -2.626 -1.052 -1.820 1.00 0.00 H new ATOM 0 HG CYS A 67 0.077 -1.414 -3.667 1.00 0.00 H new