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 -150:sc= 0.145 USER MOD Set 1.2: A 35 CYS SG : rot 180:sc= 0 USER MOD Set 1.3: A 37 CYS SG : rot 180:sc= 0.102 USER MOD Set 1.4: A 38 CYS SG : rot 105:sc= 0.012 USER MOD Set 1.5: A 42 CYS SG : rot -73:sc= -1.29! USER MOD Set 1.6: A 45 CYS SG : rot 180:sc= -2.01! USER MOD Set 1.7: A 49 CYS SG : rot -37:sc= 0.19 USER MOD Set 1.8: A 51 CYS SG : rot 67:sc= -1.24 USER MOD Set 1.9: A 64 CYS SG : rot 180:sc= -0.443 USER MOD Set 1.10: A 66 CYS SG : rot -160:sc= -1.4 USER MOD Set 1.11: A 67 CYS SG : rot 180:sc= -0.877 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 31:sc= 0.871 USER MOD Single : A 44 LYS NZ :NH3+ -171:sc= 1.12 (180deg=1.1) USER MOD Single : A 47 LYS NZ :NH3+ 173:sc= -0.0044 (180deg=-0.0755) USER MOD Single : A 52 LYS NZ :NH3+ 162:sc= 0.738 (180deg=-0.722!) USER MOD Single : A 63 LYS NZ :NH3+ -172:sc= 1.89 (180deg=1.66) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 33 3.614 -1.913 8.720 1.00 0.00 N ATOM 20 CA SER A 33 3.536 -0.448 8.698 1.00 0.00 C ATOM 21 C SER A 33 4.534 0.077 7.704 1.00 0.00 C ATOM 22 O SER A 33 5.139 1.130 7.882 1.00 0.00 O ATOM 23 CB SER A 33 4.011 0.022 10.050 1.00 0.00 C ATOM 24 OG SER A 33 3.445 1.264 10.416 1.00 0.00 O ATOM 0 HA SER A 33 2.526 -0.118 8.453 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.758 -0.726 10.802 1.00 0.00 H new ATOM 0 HB3 SER A 33 5.097 0.109 10.041 1.00 0.00 H new ATOM 0 HG SER A 33 3.779 1.529 11.298 1.00 0.00 H new ATOM 29 N CYS A 34 4.737 -0.743 6.685 1.00 0.00 N ATOM 30 CA CYS A 34 5.899 -0.664 5.854 1.00 0.00 C ATOM 31 C CYS A 34 6.062 0.665 5.093 1.00 0.00 C ATOM 32 O CYS A 34 7.111 0.897 4.496 1.00 0.00 O ATOM 33 CB CYS A 34 5.844 -1.840 4.849 1.00 0.00 C ATOM 34 SG CYS A 34 4.195 -1.881 4.101 1.00 0.00 S ATOM 0 H CYS A 34 4.087 -1.483 6.420 1.00 0.00 H new ATOM 0 HA CYS A 34 6.766 -0.720 6.512 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.606 -1.716 4.079 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.053 -2.782 5.356 1.00 0.00 H new ATOM 0 HG CYS A 34 3.892 -3.105 3.786 1.00 0.00 H new ATOM 38 N CYS A 35 5.011 1.487 5.089 1.00 0.00 N ATOM 39 CA CYS A 35 4.839 2.637 4.200 1.00 0.00 C ATOM 40 C CYS A 35 4.304 3.928 4.850 1.00 0.00 C ATOM 41 O CYS A 35 4.392 4.159 6.054 1.00 0.00 O ATOM 42 CB CYS A 35 3.874 2.128 3.122 1.00 0.00 C ATOM 43 SG CYS A 35 4.739 1.392 1.734 1.00 0.00 S ATOM 0 H CYS A 35 4.227 1.365 5.729 1.00 0.00 H new ATOM 0 HA CYS A 35 5.814 2.955 3.830 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.199 1.392 3.559 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.258 2.955 2.768 1.00 0.00 H new ATOM 0 HG CYS A 35 3.875 0.976 0.856 1.00 0.00 H new ATOM 47 N SER A 36 3.761 4.818 4.014 1.00 0.00 N ATOM 48 CA SER A 36 3.022 6.006 4.428 1.00 0.00 C ATOM 49 C SER A 36 1.848 6.293 3.471 1.00 0.00 C ATOM 50 O SER A 36 0.789 6.738 3.904 1.00 0.00 O ATOM 51 CB SER A 36 4.031 7.134 4.633 1.00 0.00 C ATOM 52 OG SER A 36 4.612 6.950 5.913 1.00 0.00 O ATOM 0 H SER A 36 3.828 4.725 3.000 1.00 0.00 H new ATOM 0 HA SER A 36 2.518 5.869 5.385 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.796 7.112 3.857 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.540 8.105 4.569 1.00 0.00 H new ATOM 0 HG SER A 36 4.631 5.994 6.129 1.00 0.00 H new ATOM 57 N CYS A 37 1.986 5.947 2.182 1.00 0.00 N ATOM 58 CA CYS A 37 0.934 5.858 1.191 1.00 0.00 C ATOM 59 C CYS A 37 -0.194 4.944 1.658 1.00 0.00 C ATOM 60 O CYS A 37 -1.312 5.035 1.161 1.00 0.00 O ATOM 61 CB CYS A 37 1.442 5.322 -0.178 1.00 0.00 C ATOM 62 SG CYS A 37 3.027 4.447 -0.278 1.00 0.00 S ATOM 0 H CYS A 37 2.898 5.709 1.792 1.00 0.00 H new ATOM 0 HA CYS A 37 0.572 6.878 1.063 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.676 4.651 -0.568 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.497 6.172 -0.858 1.00 0.00 H new ATOM 0 HG CYS A 37 3.249 4.090 -1.508 1.00 0.00 H new ATOM 66 N CYS A 38 0.129 3.966 2.499 1.00 0.00 N ATOM 67 CA CYS A 38 -0.753 2.850 2.736 1.00 0.00 C ATOM 68 C CYS A 38 -0.259 2.076 3.974 1.00 0.00 C ATOM 69 O CYS A 38 0.898 2.252 4.368 1.00 0.00 O ATOM 70 CB CYS A 38 -0.727 2.089 1.399 1.00 0.00 C ATOM 71 SG CYS A 38 0.867 1.277 1.224 1.00 0.00 S ATOM 0 H CYS A 38 1.002 3.933 3.026 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.786 3.093 2.986 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.531 1.353 1.368 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.893 2.777 0.570 1.00 0.00 H new ATOM 0 HG CYS A 38 0.732 0.003 1.445 1.00 0.00 H new ATOM 75 N PRO A 39 -1.124 1.293 4.637 1.00 0.00 N ATOM 76 CA PRO A 39 -0.838 0.717 5.944 1.00 0.00 C ATOM 77 C PRO A 39 -0.320 -0.718 5.931 1.00 0.00 C ATOM 78 O PRO A 39 -0.558 -1.497 5.013 1.00 0.00 O ATOM 79 CB PRO A 39 -2.211 0.629 6.614 1.00 0.00 C ATOM 80 CG PRO A 39 -3.122 0.303 5.441 1.00 0.00 C ATOM 81 CD PRO A 39 -2.534 1.137 4.324 1.00 0.00 C ATOM 0 HA PRO A 39 -0.072 1.329 6.419 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -2.241 -0.146 7.380 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -2.489 1.566 7.097 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.110 -0.760 5.202 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -4.158 0.572 5.646 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.667 0.646 3.360 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -3.028 2.106 4.260 1.00 0.00 H new ATOM 86 N ALA A 40 0.192 -1.112 7.096 1.00 0.00 N ATOM 87 CA ALA A 40 0.496 -2.471 7.534 1.00 0.00 C ATOM 88 C ALA A 40 -0.489 -3.589 7.132 1.00 0.00 C ATOM 89 O ALA A 40 -0.145 -4.764 7.243 1.00 0.00 O ATOM 90 CB ALA A 40 0.472 -2.382 9.065 1.00 0.00 C ATOM 0 H ALA A 40 0.424 -0.430 7.818 1.00 0.00 H new ATOM 0 HA ALA A 40 1.433 -2.759 7.058 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.691 -3.362 9.490 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.222 -1.666 9.400 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.514 -2.055 9.395 1.00 0.00 H new ATOM 96 N GLU A 41 -1.719 -3.251 6.737 1.00 0.00 N ATOM 97 CA GLU A 41 -2.820 -4.168 6.519 1.00 0.00 C ATOM 98 C GLU A 41 -2.893 -4.554 5.040 1.00 0.00 C ATOM 99 O GLU A 41 -3.403 -5.621 4.696 1.00 0.00 O ATOM 100 CB GLU A 41 -4.088 -3.445 6.992 1.00 0.00 C ATOM 101 CG GLU A 41 -5.349 -4.316 6.915 1.00 0.00 C ATOM 102 CD GLU A 41 -6.572 -3.568 7.426 1.00 0.00 C ATOM 103 OE1 GLU A 41 -6.912 -2.549 6.787 1.00 0.00 O ATOM 104 OE2 GLU A 41 -7.128 -4.018 8.451 1.00 0.00 O ATOM 0 H GLU A 41 -1.978 -2.281 6.554 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.695 -5.098 7.074 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -3.946 -3.113 8.021 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -4.235 -2.551 6.386 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -5.516 -4.627 5.884 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -5.203 -5.223 7.502 1.00 0.00 H new ATOM 109 N CYS A 42 -2.402 -3.686 4.139 1.00 0.00 N ATOM 110 CA CYS A 42 -2.645 -3.895 2.718 1.00 0.00 C ATOM 111 C CYS A 42 -2.044 -5.190 2.135 1.00 0.00 C ATOM 112 O CYS A 42 -0.898 -5.227 1.673 1.00 0.00 O ATOM 113 CB CYS A 42 -2.300 -2.676 1.851 1.00 0.00 C ATOM 114 SG CYS A 42 -0.611 -2.271 2.180 1.00 0.00 S ATOM 0 H CYS A 42 -1.851 -2.859 4.368 1.00 0.00 H new ATOM 0 HA CYS A 42 -3.726 -4.030 2.673 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.444 -2.901 0.794 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.952 -1.836 2.090 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.516 -1.732 3.359 1.00 0.00 H new ATOM 118 N GLU A 43 -2.899 -6.199 1.993 1.00 0.00 N ATOM 119 CA GLU A 43 -2.763 -7.450 1.233 1.00 0.00 C ATOM 120 C GLU A 43 -1.771 -7.409 0.055 1.00 0.00 C ATOM 121 O GLU A 43 -1.165 -8.411 -0.307 1.00 0.00 O ATOM 122 CB GLU A 43 -4.131 -7.738 0.590 1.00 0.00 C ATOM 123 CG GLU A 43 -5.395 -7.653 1.462 1.00 0.00 C ATOM 124 CD GLU A 43 -6.641 -7.718 0.587 1.00 0.00 C ATOM 125 OE1 GLU A 43 -6.860 -6.723 -0.142 1.00 0.00 O ATOM 126 OE2 GLU A 43 -7.323 -8.762 0.635 1.00 0.00 O ATOM 0 H GLU A 43 -3.806 -6.161 2.457 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.401 -8.190 1.947 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.257 -7.044 -0.241 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.091 -8.741 0.165 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.404 -8.471 2.183 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.390 -6.725 2.033 1.00 0.00 H new ATOM 131 N LYS A 44 -1.691 -6.252 -0.594 1.00 0.00 N ATOM 132 CA LYS A 44 -0.921 -5.920 -1.757 1.00 0.00 C ATOM 133 C LYS A 44 0.556 -5.889 -1.363 1.00 0.00 C ATOM 134 O LYS A 44 1.377 -6.618 -1.914 1.00 0.00 O ATOM 135 CB LYS A 44 -1.453 -4.558 -2.201 1.00 0.00 C ATOM 136 CG LYS A 44 -2.951 -4.688 -2.505 1.00 0.00 C ATOM 137 CD LYS A 44 -3.885 -4.091 -1.435 1.00 0.00 C ATOM 138 CE LYS A 44 -5.349 -4.488 -1.676 1.00 0.00 C ATOM 139 NZ LYS A 44 -5.906 -3.831 -2.876 1.00 0.00 N ATOM 0 H LYS A 44 -2.227 -5.447 -0.272 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.006 -6.635 -2.575 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.289 -3.816 -1.420 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.917 -4.213 -3.085 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.157 -4.201 -3.458 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.192 -5.744 -2.628 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.573 -4.432 -0.448 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.797 -3.005 -1.440 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.418 -5.570 -1.789 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.946 -4.220 -0.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -6.931 -4.001 -2.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.726 -2.808 -2.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -5.453 -4.221 -3.727 1.00 0.00 H new ATOM 149 N CYS A 45 0.882 -5.063 -0.364 1.00 0.00 N ATOM 150 CA CYS A 45 2.225 -4.981 0.197 1.00 0.00 C ATOM 151 C CYS A 45 2.523 -6.225 1.022 1.00 0.00 C ATOM 152 O CYS A 45 3.662 -6.680 1.022 1.00 0.00 O ATOM 153 CB CYS A 45 2.362 -3.743 1.080 1.00 0.00 C ATOM 154 SG CYS A 45 2.941 -2.215 0.250 1.00 0.00 S ATOM 0 H CYS A 45 0.214 -4.431 0.077 1.00 0.00 H new ATOM 0 HA CYS A 45 2.936 -4.911 -0.626 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.393 -3.539 1.536 1.00 0.00 H new ATOM 0 HB3 CYS A 45 3.053 -3.975 1.890 1.00 0.00 H new ATOM 0 HG CYS A 45 3.007 -1.249 1.117 1.00 0.00 H new ATOM 158 N ALA A 46 1.516 -6.803 1.680 1.00 0.00 N ATOM 159 CA ALA A 46 1.678 -8.087 2.361 1.00 0.00 C ATOM 160 C ALA A 46 2.381 -9.146 1.487 1.00 0.00 C ATOM 161 O ALA A 46 3.012 -10.058 2.017 1.00 0.00 O ATOM 162 CB ALA A 46 0.323 -8.583 2.863 1.00 0.00 C ATOM 0 H ALA A 46 0.581 -6.402 1.755 1.00 0.00 H new ATOM 0 HA ALA A 46 2.336 -7.925 3.215 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.451 -9.540 3.369 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -0.095 -7.857 3.560 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.355 -8.707 2.018 1.00 0.00 H new ATOM 168 N LYS A 47 2.283 -9.030 0.154 1.00 0.00 N ATOM 169 CA LYS A 47 3.075 -9.814 -0.776 1.00 0.00 C ATOM 170 C LYS A 47 4.566 -9.443 -0.729 1.00 0.00 C ATOM 171 O LYS A 47 5.381 -10.297 -0.388 1.00 0.00 O ATOM 172 CB LYS A 47 2.525 -9.678 -2.197 1.00 0.00 C ATOM 173 CG LYS A 47 1.052 -10.087 -2.231 1.00 0.00 C ATOM 174 CD LYS A 47 0.439 -10.038 -3.639 1.00 0.00 C ATOM 175 CE LYS A 47 1.127 -10.957 -4.658 1.00 0.00 C ATOM 176 NZ LYS A 47 1.229 -12.346 -4.162 1.00 0.00 N ATOM 0 H LYS A 47 1.643 -8.380 -0.302 1.00 0.00 H new ATOM 0 HA LYS A 47 2.997 -10.857 -0.467 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.633 -8.649 -2.540 1.00 0.00 H new ATOM 0 HB3 LYS A 47 3.100 -10.304 -2.879 1.00 0.00 H new ATOM 0 HG2 LYS A 47 0.954 -11.098 -1.835 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.484 -9.430 -1.572 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -0.614 -10.311 -3.574 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.481 -9.012 -4.006 1.00 0.00 H new ATOM 0 HE2 LYS A 47 0.568 -10.945 -5.594 1.00 0.00 H new ATOM 0 HE3 LYS A 47 2.124 -10.575 -4.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 1.590 -12.960 -4.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 1.880 -12.378 -3.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 0.289 -12.678 -3.865 1.00 0.00 H new ATOM 186 N ASP A 48 4.929 -8.208 -1.120 1.00 0.00 N ATOM 187 CA ASP A 48 6.338 -7.807 -1.228 1.00 0.00 C ATOM 188 C ASP A 48 6.535 -6.284 -1.194 1.00 0.00 C ATOM 189 O ASP A 48 7.306 -5.690 -1.946 1.00 0.00 O ATOM 190 CB ASP A 48 6.915 -8.462 -2.480 1.00 0.00 C ATOM 191 CG ASP A 48 8.403 -8.214 -2.655 1.00 0.00 C ATOM 192 OD1 ASP A 48 9.106 -8.017 -1.639 1.00 0.00 O ATOM 193 OD2 ASP A 48 8.854 -8.082 -3.814 1.00 0.00 O ATOM 0 H ASP A 48 4.265 -7.474 -1.365 1.00 0.00 H new ATOM 0 HA ASP A 48 6.885 -8.157 -0.353 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.735 -9.536 -2.436 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.385 -8.086 -3.355 1.00 0.00 H new ATOM 197 N CYS A 49 5.780 -5.658 -0.302 1.00 0.00 N ATOM 198 CA CYS A 49 5.713 -4.206 -0.109 1.00 0.00 C ATOM 199 C CYS A 49 5.625 -3.442 -1.470 1.00 0.00 C ATOM 200 O CYS A 49 6.375 -2.506 -1.724 1.00 0.00 O ATOM 201 CB CYS A 49 6.788 -3.757 0.928 1.00 0.00 C ATOM 202 SG CYS A 49 6.865 -1.961 1.111 1.00 0.00 S ATOM 0 H CYS A 49 5.169 -6.166 0.338 1.00 0.00 H new ATOM 0 HA CYS A 49 4.774 -3.910 0.358 1.00 0.00 H new ATOM 0 HB2 CYS A 49 6.566 -4.208 1.895 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.765 -4.130 0.619 1.00 0.00 H new ATOM 0 HG CYS A 49 6.687 -1.399 -0.047 1.00 0.00 H new ATOM 206 N VAL A 50 4.681 -3.829 -2.353 1.00 0.00 N ATOM 207 CA VAL A 50 4.494 -3.415 -3.769 1.00 0.00 C ATOM 208 C VAL A 50 5.230 -2.156 -4.264 1.00 0.00 C ATOM 209 O VAL A 50 5.728 -2.114 -5.387 1.00 0.00 O ATOM 210 CB VAL A 50 3.002 -3.213 -4.158 1.00 0.00 C ATOM 211 CG1 VAL A 50 1.935 -4.200 -3.706 1.00 0.00 C ATOM 212 CG2 VAL A 50 2.457 -1.935 -3.550 1.00 0.00 C ATOM 0 H VAL A 50 3.964 -4.499 -2.074 1.00 0.00 H new ATOM 0 HA VAL A 50 4.951 -4.275 -4.258 1.00 0.00 H new ATOM 0 HB VAL A 50 3.117 -3.286 -5.239 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.962 -3.881 -4.080 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.167 -5.191 -4.097 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.911 -4.236 -2.617 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.412 -1.813 -3.835 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.533 -1.987 -2.464 1.00 0.00 H new ATOM 0 HG23 VAL A 50 3.034 -1.084 -3.914 1.00 0.00 H new ATOM 222 N CYS A 51 5.185 -1.097 -3.459 1.00 0.00 N ATOM 223 CA CYS A 51 5.569 0.262 -3.773 1.00 0.00 C ATOM 224 C CYS A 51 7.088 0.427 -3.779 1.00 0.00 C ATOM 225 O CYS A 51 7.559 1.486 -4.181 1.00 0.00 O ATOM 226 CB CYS A 51 4.952 1.210 -2.731 1.00 0.00 C ATOM 227 SG CYS A 51 3.357 0.702 -1.975 1.00 0.00 S ATOM 0 H CYS A 51 4.852 -1.182 -2.498 1.00 0.00 H new ATOM 0 HA CYS A 51 5.202 0.503 -4.771 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.677 1.349 -1.929 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.808 2.182 -3.202 1.00 0.00 H new ATOM 0 HG CYS A 51 3.540 -0.360 -1.248 1.00 0.00 H new ATOM 231 N LYS A 52 7.840 -0.572 -3.297 1.00 0.00 N ATOM 232 CA LYS A 52 9.283 -0.478 -3.056 1.00 0.00 C ATOM 233 C LYS A 52 10.066 0.459 -3.958 1.00 0.00 C ATOM 234 O LYS A 52 10.893 1.225 -3.465 1.00 0.00 O ATOM 235 CB LYS A 52 9.955 -1.864 -3.082 1.00 0.00 C ATOM 236 CG LYS A 52 9.613 -2.763 -1.887 1.00 0.00 C ATOM 237 CD LYS A 52 10.425 -4.066 -1.880 1.00 0.00 C ATOM 238 CE LYS A 52 10.159 -4.888 -3.150 1.00 0.00 C ATOM 239 NZ LYS A 52 10.521 -6.307 -2.965 1.00 0.00 N ATOM 0 H LYS A 52 7.453 -1.485 -3.060 1.00 0.00 H new ATOM 0 HA LYS A 52 9.324 -0.034 -2.062 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.666 -2.376 -4.000 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.036 -1.728 -3.120 1.00 0.00 H new ATOM 0 HG2 LYS A 52 9.799 -2.218 -0.962 1.00 0.00 H new ATOM 0 HG3 LYS A 52 8.550 -3.001 -1.908 1.00 0.00 H new ATOM 0 HD2 LYS A 52 11.488 -3.836 -1.808 1.00 0.00 H new ATOM 0 HD3 LYS A 52 10.166 -4.655 -1.000 1.00 0.00 H new ATOM 0 HE2 LYS A 52 9.105 -4.813 -3.419 1.00 0.00 H new ATOM 0 HE3 LYS A 52 10.730 -4.472 -3.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 10.061 -6.881 -3.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 11.553 -6.414 -3.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 10.204 -6.627 -2.027 1.00 0.00 H new ATOM 332 N ALA A 61 3.423 10.530 0.856 1.00 0.00 N ATOM 333 CA ALA A 61 2.271 11.300 0.401 1.00 0.00 C ATOM 334 C ALA A 61 0.893 10.661 0.540 1.00 0.00 C ATOM 335 O ALA A 61 0.044 10.843 -0.339 1.00 0.00 O ATOM 336 CB ALA A 61 2.512 11.706 -1.053 1.00 0.00 C ATOM 0 HA ALA A 61 2.216 12.148 1.083 1.00 0.00 H new ATOM 0 HB1 ALA A 61 1.662 12.284 -1.415 1.00 0.00 H new ATOM 0 HB2 ALA A 61 3.416 12.312 -1.117 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.630 10.812 -1.666 1.00 0.00 H new ATOM 342 N GLU A 62 0.631 9.978 1.656 1.00 0.00 N ATOM 343 CA GLU A 62 -0.714 9.616 2.091 1.00 0.00 C ATOM 344 C GLU A 62 -1.429 8.557 1.238 1.00 0.00 C ATOM 345 O GLU A 62 -2.449 8.027 1.670 1.00 0.00 O ATOM 346 CB GLU A 62 -1.602 10.879 2.212 1.00 0.00 C ATOM 347 CG GLU A 62 -0.980 12.278 2.279 1.00 0.00 C ATOM 348 CD GLU A 62 -2.028 13.365 2.087 1.00 0.00 C ATOM 349 OE1 GLU A 62 -2.490 13.467 0.924 1.00 0.00 O ATOM 350 OE2 GLU A 62 -2.342 14.059 3.073 1.00 0.00 O ATOM 0 H GLU A 62 1.361 9.657 2.291 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.567 9.146 3.064 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -2.283 10.873 1.361 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -2.210 10.757 3.108 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -0.487 12.412 3.242 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -0.212 12.373 1.512 1.00 0.00 H new ATOM 355 N LYS A 63 -0.960 8.306 0.007 1.00 0.00 N ATOM 356 CA LYS A 63 -1.679 7.494 -0.960 1.00 0.00 C ATOM 357 C LYS A 63 -0.780 7.008 -2.100 1.00 0.00 C ATOM 358 O LYS A 63 0.094 7.738 -2.564 1.00 0.00 O ATOM 359 CB LYS A 63 -2.873 8.310 -1.511 1.00 0.00 C ATOM 360 CG LYS A 63 -2.412 9.761 -1.729 1.00 0.00 C ATOM 361 CD LYS A 63 -3.395 10.756 -2.336 1.00 0.00 C ATOM 362 CE LYS A 63 -2.661 12.098 -2.560 1.00 0.00 C ATOM 363 NZ LYS A 63 -1.843 12.542 -1.397 1.00 0.00 N ATOM 0 H LYS A 63 -0.070 8.665 -0.337 1.00 0.00 H new ATOM 0 HA LYS A 63 -2.040 6.599 -0.453 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -3.226 7.880 -2.448 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -3.708 8.279 -0.811 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -2.095 10.156 -0.764 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -1.530 9.735 -2.368 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -3.784 10.375 -3.280 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -4.249 10.897 -1.673 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -2.014 12.005 -3.432 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -3.397 12.869 -2.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -1.493 13.506 -1.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -2.428 12.533 -0.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -1.036 11.897 -1.274 1.00 0.00 H new ATOM 373 N CYS A 64 -1.009 5.769 -2.548 1.00 0.00 N ATOM 374 CA CYS A 64 -0.408 5.163 -3.737 1.00 0.00 C ATOM 375 C CYS A 64 -1.495 4.481 -4.581 1.00 0.00 C ATOM 376 O CYS A 64 -2.607 4.286 -4.092 1.00 0.00 O ATOM 377 CB CYS A 64 0.654 4.166 -3.275 1.00 0.00 C ATOM 378 SG CYS A 64 -0.128 2.793 -2.434 1.00 0.00 S ATOM 0 H CYS A 64 -1.647 5.134 -2.069 1.00 0.00 H new ATOM 0 HA CYS A 64 0.062 5.920 -4.364 1.00 0.00 H new ATOM 0 HB2 CYS A 64 1.223 3.804 -4.131 1.00 0.00 H new ATOM 0 HB3 CYS A 64 1.362 4.658 -2.608 1.00 0.00 H new ATOM 0 HG CYS A 64 0.780 1.948 -2.046 1.00 0.00 H new ATOM 382 N SER A 65 -1.181 4.050 -5.808 1.00 0.00 N ATOM 383 CA SER A 65 -2.184 3.598 -6.773 1.00 0.00 C ATOM 384 C SER A 65 -1.914 2.173 -7.237 1.00 0.00 C ATOM 385 O SER A 65 -2.089 1.847 -8.409 1.00 0.00 O ATOM 386 CB SER A 65 -2.267 4.582 -7.948 1.00 0.00 C ATOM 387 OG SER A 65 -2.542 5.884 -7.464 1.00 0.00 O ATOM 0 H SER A 65 -0.224 4.006 -6.158 1.00 0.00 H new ATOM 0 HA SER A 65 -3.156 3.581 -6.279 1.00 0.00 H new ATOM 0 HB2 SER A 65 -1.329 4.581 -8.502 1.00 0.00 H new ATOM 0 HB3 SER A 65 -3.047 4.269 -8.642 1.00 0.00 H new ATOM 0 HG SER A 65 -2.592 6.509 -8.217 1.00 0.00 H new ATOM 392 N CYS A 66 -1.505 1.336 -6.282 1.00 0.00 N ATOM 393 CA CYS A 66 -1.433 -0.113 -6.431 1.00 0.00 C ATOM 394 C CYS A 66 -2.335 -0.764 -5.392 1.00 0.00 C ATOM 395 O CYS A 66 -3.250 -1.522 -5.693 1.00 0.00 O ATOM 396 CB CYS A 66 0.008 -0.653 -6.362 1.00 0.00 C ATOM 397 SG CYS A 66 1.162 0.378 -5.417 1.00 0.00 S ATOM 0 H CYS A 66 -1.208 1.658 -5.361 1.00 0.00 H new ATOM 0 HA CYS A 66 -1.786 -0.372 -7.429 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -0.013 -1.649 -5.920 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.389 -0.763 -7.377 1.00 0.00 H new ATOM 0 HG CYS A 66 2.382 0.088 -5.758 1.00 0.00 H new ATOM 401 N CYS A 67 -2.046 -0.435 -4.139 1.00 0.00 N ATOM 402 CA CYS A 67 -2.755 -0.953 -2.985 1.00 0.00 C ATOM 403 C CYS A 67 -4.221 -0.506 -2.904 1.00 0.00 C ATOM 404 O CYS A 67 -5.122 -1.344 -2.822 1.00 0.00 O ATOM 405 CB CYS A 67 -1.986 -0.581 -1.723 1.00 0.00 C ATOM 406 SG CYS A 67 -0.299 -1.164 -1.810 1.00 0.00 S ATOM 0 H CYS A 67 -1.296 0.213 -3.896 1.00 0.00 H new ATOM 0 HA CYS A 67 -2.802 -2.037 -3.088 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -1.995 0.501 -1.592 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -2.479 -1.011 -0.851 1.00 0.00 H new ATOM 0 HG CYS A 67 0.332 -0.831 -0.723 1.00 0.00 H new