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 176:sc= 0.764 USER MOD Set 1.2: A 34 CYS SG : rot 180:sc= -0.683 USER MOD Set 1.3: A 35 CYS SG : rot 153:sc= 0.0724 USER MOD Set 1.4: A 37 CYS SG : rot 180:sc= -0.351 USER MOD Set 1.5: A 38 CYS SG : rot 180:sc= 0.00159 USER MOD Set 1.6: A 42 CYS SG : rot 178:sc= -2.61! USER MOD Set 1.7: A 45 CYS SG : rot 180:sc= -2.69! USER MOD Set 1.8: A 49 CYS SG : rot 180:sc= -0.0954 USER MOD Set 1.9: A 51 CYS SG : rot 72:sc= 0.304 USER MOD Set 1.10: A 64 CYS SG : rot -43:sc= -0.607! USER MOD Set 1.11: A 66 CYS SG : rot 170:sc= 0.125 USER MOD Set 1.12: A 67 CYS SG : rot 51:sc= -2.51 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 172:sc= 1.3 (180deg=0.989) USER MOD Single : A 47 LYS NZ :NH3+ 150:sc= 0.258 (180deg=-0.945!) USER MOD Single : A 52 LYS NZ :NH3+ 163:sc= 0.464 (180deg=-1.6!) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= -0.0813 X(o=-0.081,f=-0.04) USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 33 6.789 -3.464 1.069 1.00 0.00 N ATOM 20 CA SER A 33 5.782 -3.615 0.034 1.00 0.00 C ATOM 21 C SER A 33 6.198 -3.105 -1.356 1.00 0.00 C ATOM 22 O SER A 33 6.480 -3.887 -2.262 1.00 0.00 O ATOM 23 CB SER A 33 4.507 -2.920 0.570 1.00 0.00 C ATOM 24 OG SER A 33 4.733 -1.522 0.680 1.00 0.00 O ATOM 0 HA SER A 33 5.614 -4.676 -0.152 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.668 -3.111 -0.100 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.238 -3.332 1.543 1.00 0.00 H new ATOM 0 HG SER A 33 3.905 -1.078 0.959 1.00 0.00 H new ATOM 29 N CYS A 34 6.149 -1.783 -1.514 1.00 0.00 N ATOM 30 CA CYS A 34 5.863 -1.040 -2.744 1.00 0.00 C ATOM 31 C CYS A 34 5.331 0.356 -2.385 1.00 0.00 C ATOM 32 O CYS A 34 5.776 1.338 -2.973 1.00 0.00 O ATOM 33 CB CYS A 34 4.887 -1.811 -3.658 1.00 0.00 C ATOM 34 SG CYS A 34 3.369 -2.252 -2.771 1.00 0.00 S ATOM 0 H CYS A 34 6.321 -1.155 -0.728 1.00 0.00 H new ATOM 0 HA CYS A 34 6.787 -0.924 -3.311 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.640 -1.201 -4.527 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.370 -2.715 -4.030 1.00 0.00 H new ATOM 0 HG CYS A 34 2.571 -2.897 -3.570 1.00 0.00 H new ATOM 38 N CYS A 35 4.446 0.446 -1.381 1.00 0.00 N ATOM 39 CA CYS A 35 3.979 1.704 -0.804 1.00 0.00 C ATOM 40 C CYS A 35 3.878 1.656 0.736 1.00 0.00 C ATOM 41 O CYS A 35 3.427 0.659 1.304 1.00 0.00 O ATOM 42 CB CYS A 35 2.552 2.035 -1.243 1.00 0.00 C ATOM 43 SG CYS A 35 1.700 1.491 -2.743 1.00 0.00 S ATOM 0 H CYS A 35 4.029 -0.375 -0.942 1.00 0.00 H new ATOM 0 HA CYS A 35 4.713 2.435 -1.145 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.917 1.708 -0.420 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.506 3.124 -1.268 1.00 0.00 H new ATOM 0 HG CYS A 35 0.418 1.465 -2.529 1.00 0.00 H new ATOM 47 N SER A 36 4.048 2.792 1.413 1.00 0.00 N ATOM 48 CA SER A 36 3.782 2.934 2.851 1.00 0.00 C ATOM 49 C SER A 36 2.290 2.884 3.258 1.00 0.00 C ATOM 50 O SER A 36 1.885 3.643 4.139 1.00 0.00 O ATOM 51 CB SER A 36 4.393 4.261 3.327 1.00 0.00 C ATOM 52 OG SER A 36 5.734 4.364 2.881 1.00 0.00 O ATOM 0 H SER A 36 4.378 3.652 0.976 1.00 0.00 H new ATOM 0 HA SER A 36 4.237 2.067 3.330 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.809 5.098 2.945 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.357 4.318 4.415 1.00 0.00 H new ATOM 0 HG SER A 36 6.116 5.213 3.187 1.00 0.00 H new ATOM 57 N CYS A 37 1.466 2.013 2.659 1.00 0.00 N ATOM 58 CA CYS A 37 0.036 1.893 3.003 1.00 0.00 C ATOM 59 C CYS A 37 -0.528 0.475 3.096 1.00 0.00 C ATOM 60 O CYS A 37 -1.707 0.312 3.399 1.00 0.00 O ATOM 61 CB CYS A 37 -0.861 2.789 2.125 1.00 0.00 C ATOM 62 SG CYS A 37 -0.374 3.064 0.388 1.00 0.00 S ATOM 0 H CYS A 37 1.767 1.372 1.925 1.00 0.00 H new ATOM 0 HA CYS A 37 0.010 2.260 4.029 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.863 2.359 2.125 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -0.932 3.763 2.608 1.00 0.00 H new ATOM 0 HG CYS A 37 -1.245 3.837 -0.190 1.00 0.00 H new ATOM 66 N CYS A 38 0.261 -0.555 2.834 1.00 0.00 N ATOM 67 CA CYS A 38 -0.249 -1.890 2.593 1.00 0.00 C ATOM 68 C CYS A 38 0.876 -2.884 2.907 1.00 0.00 C ATOM 69 O CYS A 38 2.046 -2.515 2.838 1.00 0.00 O ATOM 70 CB CYS A 38 -0.878 -1.886 1.209 1.00 0.00 C ATOM 71 SG CYS A 38 0.027 -1.009 -0.087 1.00 0.00 S ATOM 0 H CYS A 38 1.277 -0.485 2.783 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.058 -2.222 3.243 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.011 -2.920 0.892 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.872 -1.447 1.288 1.00 0.00 H new ATOM 0 HG CYS A 38 -0.628 -1.094 -1.207 1.00 0.00 H new ATOM 75 N PRO A 39 0.535 -4.093 3.383 1.00 0.00 N ATOM 76 CA PRO A 39 1.372 -4.858 4.303 1.00 0.00 C ATOM 77 C PRO A 39 2.750 -5.165 3.723 1.00 0.00 C ATOM 78 O PRO A 39 3.774 -4.967 4.373 1.00 0.00 O ATOM 79 CB PRO A 39 0.578 -6.142 4.591 1.00 0.00 C ATOM 80 CG PRO A 39 -0.421 -6.265 3.439 1.00 0.00 C ATOM 81 CD PRO A 39 -0.685 -4.813 3.060 1.00 0.00 C ATOM 0 HA PRO A 39 1.578 -4.292 5.211 1.00 0.00 H new ATOM 0 HB2 PRO A 39 1.236 -7.010 4.635 1.00 0.00 H new ATOM 0 HB3 PRO A 39 0.066 -6.081 5.551 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -0.007 -6.831 2.605 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.334 -6.774 3.749 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -0.924 -4.722 2.000 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -1.534 -4.412 3.614 1.00 0.00 H new ATOM 86 N ALA A 40 2.708 -5.696 2.503 1.00 0.00 N ATOM 87 CA ALA A 40 3.774 -6.219 1.664 1.00 0.00 C ATOM 88 C ALA A 40 3.216 -7.297 0.731 1.00 0.00 C ATOM 89 O ALA A 40 3.633 -7.406 -0.419 1.00 0.00 O ATOM 90 CB ALA A 40 4.949 -6.737 2.482 1.00 0.00 C ATOM 0 H ALA A 40 1.811 -5.778 2.024 1.00 0.00 H new ATOM 0 HA ALA A 40 4.164 -5.400 1.060 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.720 -7.117 1.811 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.359 -5.926 3.083 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.610 -7.539 3.138 1.00 0.00 H new ATOM 96 N GLU A 41 2.202 -8.027 1.208 1.00 0.00 N ATOM 97 CA GLU A 41 1.638 -9.180 0.539 1.00 0.00 C ATOM 98 C GLU A 41 0.308 -8.822 -0.131 1.00 0.00 C ATOM 99 O GLU A 41 -0.423 -9.724 -0.536 1.00 0.00 O ATOM 100 CB GLU A 41 1.450 -10.304 1.573 1.00 0.00 C ATOM 101 CG GLU A 41 2.662 -10.508 2.502 1.00 0.00 C ATOM 102 CD GLU A 41 3.977 -10.705 1.756 1.00 0.00 C ATOM 103 OE1 GLU A 41 4.050 -11.687 0.989 1.00 0.00 O ATOM 104 OE2 GLU A 41 4.881 -9.874 1.982 1.00 0.00 O ATOM 0 H GLU A 41 1.746 -7.817 2.096 1.00 0.00 H new ATOM 0 HA GLU A 41 2.315 -9.518 -0.246 1.00 0.00 H new ATOM 0 HB2 GLU A 41 0.573 -10.082 2.180 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.246 -11.237 1.048 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.754 -9.644 3.161 1.00 0.00 H new ATOM 0 HG3 GLU A 41 2.481 -11.375 3.137 1.00 0.00 H new ATOM 109 N CYS A 42 -0.067 -7.530 -0.219 1.00 0.00 N ATOM 110 CA CYS A 42 -1.333 -7.191 -0.854 1.00 0.00 C ATOM 111 C CYS A 42 -1.419 -7.611 -2.332 1.00 0.00 C ATOM 112 O CYS A 42 -1.139 -6.859 -3.270 1.00 0.00 O ATOM 113 CB CYS A 42 -1.686 -5.722 -0.704 1.00 0.00 C ATOM 114 SG CYS A 42 -0.294 -4.765 -1.212 1.00 0.00 S ATOM 0 H CYS A 42 0.473 -6.738 0.131 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.073 -7.779 -0.312 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.558 -5.477 -1.311 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.945 -5.497 0.331 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.586 -3.500 -1.135 1.00 0.00 H new ATOM 118 N GLU A 43 -2.040 -8.763 -2.503 1.00 0.00 N ATOM 119 CA GLU A 43 -2.568 -9.351 -3.734 1.00 0.00 C ATOM 120 C GLU A 43 -3.104 -8.278 -4.685 1.00 0.00 C ATOM 121 O GLU A 43 -3.027 -8.384 -5.908 1.00 0.00 O ATOM 122 CB GLU A 43 -3.769 -10.262 -3.410 1.00 0.00 C ATOM 123 CG GLU A 43 -3.676 -11.225 -2.215 1.00 0.00 C ATOM 124 CD GLU A 43 -5.057 -11.757 -1.855 1.00 0.00 C ATOM 125 OE1 GLU A 43 -5.900 -10.899 -1.496 1.00 0.00 O ATOM 126 OE2 GLU A 43 -5.261 -12.981 -1.970 1.00 0.00 O ATOM 0 H GLU A 43 -2.207 -9.377 -1.706 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.746 -9.899 -4.195 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.634 -9.619 -3.248 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.977 -10.859 -4.298 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.012 -12.054 -2.458 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.242 -10.710 -1.358 1.00 0.00 H new ATOM 131 N LYS A 44 -3.719 -7.255 -4.088 1.00 0.00 N ATOM 132 CA LYS A 44 -4.382 -6.205 -4.806 1.00 0.00 C ATOM 133 C LYS A 44 -3.346 -5.346 -5.520 1.00 0.00 C ATOM 134 O LYS A 44 -3.501 -5.099 -6.720 1.00 0.00 O ATOM 135 CB LYS A 44 -5.298 -5.422 -3.852 1.00 0.00 C ATOM 136 CG LYS A 44 -6.356 -6.275 -3.128 1.00 0.00 C ATOM 137 CD LYS A 44 -5.827 -6.873 -1.814 1.00 0.00 C ATOM 138 CE LYS A 44 -6.929 -7.476 -0.928 1.00 0.00 C ATOM 139 NZ LYS A 44 -7.413 -8.778 -1.432 1.00 0.00 N ATOM 0 H LYS A 44 -3.762 -7.146 -3.075 1.00 0.00 H new ATOM 0 HA LYS A 44 -5.031 -6.611 -5.582 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.680 -4.924 -3.105 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.806 -4.641 -4.418 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -7.232 -5.661 -2.918 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -6.681 -7.081 -3.786 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -5.094 -7.646 -2.045 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -5.306 -6.096 -1.254 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -6.547 -7.602 0.085 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -7.765 -6.779 -0.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -8.053 -9.205 -0.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -7.923 -8.636 -2.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.603 -9.411 -1.592 1.00 0.00 H new ATOM 149 N CYS A 45 -2.266 -4.961 -4.825 1.00 0.00 N ATOM 150 CA CYS A 45 -1.177 -4.237 -5.486 1.00 0.00 C ATOM 151 C CYS A 45 -0.398 -5.158 -6.401 1.00 0.00 C ATOM 152 O CYS A 45 0.072 -4.670 -7.425 1.00 0.00 O ATOM 153 CB CYS A 45 -0.191 -3.612 -4.500 1.00 0.00 C ATOM 154 SG CYS A 45 -0.514 -1.885 -4.035 1.00 0.00 S ATOM 0 H CYS A 45 -2.126 -5.134 -3.830 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.657 -3.439 -6.052 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.183 -4.216 -3.593 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.809 -3.670 -4.930 1.00 0.00 H new ATOM 0 HG CYS A 45 0.394 -1.484 -3.196 1.00 0.00 H new ATOM 158 N ALA A 46 -0.272 -6.443 -6.049 1.00 0.00 N ATOM 159 CA ALA A 46 0.593 -7.379 -6.779 1.00 0.00 C ATOM 160 C ALA A 46 0.348 -7.356 -8.299 1.00 0.00 C ATOM 161 O ALA A 46 1.253 -7.576 -9.098 1.00 0.00 O ATOM 162 CB ALA A 46 0.413 -8.787 -6.205 1.00 0.00 C ATOM 0 H ALA A 46 -0.762 -6.861 -5.258 1.00 0.00 H new ATOM 0 HA ALA A 46 1.626 -7.060 -6.641 1.00 0.00 H new ATOM 0 HB1 ALA A 46 1.054 -9.485 -6.745 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.685 -8.787 -5.149 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.628 -9.093 -6.312 1.00 0.00 H new ATOM 168 N LYS A 47 -0.896 -7.065 -8.677 1.00 0.00 N ATOM 169 CA LYS A 47 -1.335 -6.759 -10.029 1.00 0.00 C ATOM 170 C LYS A 47 -0.689 -5.500 -10.644 1.00 0.00 C ATOM 171 O LYS A 47 -0.288 -5.514 -11.805 1.00 0.00 O ATOM 172 CB LYS A 47 -2.835 -6.510 -9.953 1.00 0.00 C ATOM 173 CG LYS A 47 -3.595 -7.750 -9.469 1.00 0.00 C ATOM 174 CD LYS A 47 -5.082 -7.628 -9.804 1.00 0.00 C ATOM 175 CE LYS A 47 -5.900 -6.788 -8.808 1.00 0.00 C ATOM 176 NZ LYS A 47 -5.386 -5.411 -8.640 1.00 0.00 N ATOM 0 H LYS A 47 -1.664 -7.036 -8.007 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.046 -7.598 -10.663 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.031 -5.677 -9.278 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.205 -6.218 -10.936 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.182 -8.643 -9.938 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.466 -7.866 -8.393 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.182 -7.188 -10.796 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.512 -8.628 -9.854 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.935 -6.743 -9.146 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -5.903 -7.288 -7.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.174 -4.772 -8.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.688 -5.393 -7.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.935 -5.099 -9.523 1.00 0.00 H new ATOM 186 N ASP A 48 -0.777 -4.380 -9.917 1.00 0.00 N ATOM 187 CA ASP A 48 -1.049 -3.068 -10.501 1.00 0.00 C ATOM 188 C ASP A 48 -0.723 -1.843 -9.606 1.00 0.00 C ATOM 189 O ASP A 48 -0.939 -0.706 -10.013 1.00 0.00 O ATOM 190 CB ASP A 48 -2.535 -3.136 -10.926 1.00 0.00 C ATOM 191 CG ASP A 48 -3.063 -1.919 -11.656 1.00 0.00 C ATOM 192 OD1 ASP A 48 -2.442 -1.489 -12.652 1.00 0.00 O ATOM 193 OD2 ASP A 48 -4.119 -1.394 -11.234 1.00 0.00 O ATOM 0 H ASP A 48 -0.661 -4.362 -8.904 1.00 0.00 H new ATOM 0 HA ASP A 48 -0.375 -2.886 -11.338 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -2.672 -4.008 -11.565 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -3.142 -3.295 -10.035 1.00 0.00 H new ATOM 197 N CYS A 49 -0.217 -2.040 -8.386 1.00 0.00 N ATOM 198 CA CYS A 49 -0.129 -0.992 -7.344 1.00 0.00 C ATOM 199 C CYS A 49 -1.460 -0.208 -7.129 1.00 0.00 C ATOM 200 O CYS A 49 -1.503 1.022 -7.150 1.00 0.00 O ATOM 201 CB CYS A 49 1.154 -0.116 -7.473 1.00 0.00 C ATOM 202 SG CYS A 49 2.475 -0.445 -6.257 1.00 0.00 S ATOM 0 H CYS A 49 0.150 -2.942 -8.082 1.00 0.00 H new ATOM 0 HA CYS A 49 0.002 -1.513 -6.396 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.565 -0.255 -8.473 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.864 0.932 -7.390 1.00 0.00 H new ATOM 0 HG CYS A 49 3.479 0.350 -6.481 1.00 0.00 H new ATOM 206 N VAL A 50 -2.552 -0.934 -6.831 1.00 0.00 N ATOM 207 CA VAL A 50 -3.965 -0.516 -6.648 1.00 0.00 C ATOM 208 C VAL A 50 -4.260 0.884 -6.122 1.00 0.00 C ATOM 209 O VAL A 50 -5.323 1.438 -6.395 1.00 0.00 O ATOM 210 CB VAL A 50 -4.768 -1.533 -5.783 1.00 0.00 C ATOM 211 CG1 VAL A 50 -5.191 -2.646 -6.741 1.00 0.00 C ATOM 212 CG2 VAL A 50 -4.035 -1.998 -4.543 1.00 0.00 C ATOM 0 H VAL A 50 -2.462 -1.941 -6.696 1.00 0.00 H new ATOM 0 HA VAL A 50 -4.290 -0.495 -7.688 1.00 0.00 H new ATOM 0 HB VAL A 50 -5.649 -1.067 -5.341 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -5.762 -3.398 -6.196 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -5.808 -2.227 -7.536 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -4.305 -3.108 -7.176 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -4.659 -2.703 -3.994 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -3.104 -2.486 -4.832 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -3.813 -1.140 -3.908 1.00 0.00 H new ATOM 222 N CYS A 51 -3.354 1.428 -5.331 1.00 0.00 N ATOM 223 CA CYS A 51 -3.518 2.719 -4.676 1.00 0.00 C ATOM 224 C CYS A 51 -3.326 3.860 -5.673 1.00 0.00 C ATOM 225 O CYS A 51 -3.878 4.937 -5.489 1.00 0.00 O ATOM 226 CB CYS A 51 -2.521 2.825 -3.517 1.00 0.00 C ATOM 227 SG CYS A 51 -2.217 1.196 -2.784 1.00 0.00 S ATOM 0 H CYS A 51 -2.464 0.978 -5.119 1.00 0.00 H new ATOM 0 HA CYS A 51 -4.531 2.799 -4.282 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -1.583 3.249 -3.875 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -2.909 3.504 -2.758 1.00 0.00 H new ATOM 0 HG CYS A 51 -1.501 0.480 -3.599 1.00 0.00 H new ATOM 231 N LYS A 52 -2.460 3.656 -6.667 1.00 0.00 N ATOM 232 CA LYS A 52 -2.057 4.594 -7.730 1.00 0.00 C ATOM 233 C LYS A 52 -1.758 6.073 -7.402 1.00 0.00 C ATOM 234 O LYS A 52 -1.414 6.844 -8.294 1.00 0.00 O ATOM 235 CB LYS A 52 -2.953 4.405 -8.964 1.00 0.00 C ATOM 236 CG LYS A 52 -2.745 2.984 -9.493 1.00 0.00 C ATOM 237 CD LYS A 52 -3.458 2.729 -10.824 1.00 0.00 C ATOM 238 CE LYS A 52 -2.793 1.479 -11.401 1.00 0.00 C ATOM 239 NZ LYS A 52 -3.585 0.808 -12.444 1.00 0.00 N ATOM 0 H LYS A 52 -1.981 2.761 -6.762 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.031 4.287 -7.932 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.999 4.564 -8.702 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -2.702 5.137 -9.732 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.678 2.802 -9.619 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.105 2.270 -8.752 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -4.527 2.574 -10.675 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -3.350 3.579 -11.498 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -1.823 1.754 -11.816 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -2.605 0.774 -10.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -2.974 0.161 -12.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -4.355 0.268 -12.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -3.987 1.520 -13.087 1.00 0.00 H new ATOM 373 N CYS A 64 -4.244 1.251 3.849 1.00 0.00 N ATOM 374 CA CYS A 64 -5.205 1.802 2.888 1.00 0.00 C ATOM 375 C CYS A 64 -6.421 0.915 2.638 1.00 0.00 C ATOM 376 O CYS A 64 -6.386 -0.322 2.693 1.00 0.00 O ATOM 377 CB CYS A 64 -4.583 2.137 1.530 1.00 0.00 C ATOM 378 SG CYS A 64 -3.552 0.779 1.009 1.00 0.00 S ATOM 0 HA CYS A 64 -5.533 2.718 3.379 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -5.365 2.319 0.793 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -3.993 3.051 1.602 1.00 0.00 H new ATOM 0 HG CYS A 64 -2.845 0.360 2.016 1.00 0.00 H new ATOM 382 N SER A 65 -7.513 1.589 2.308 1.00 0.00 N ATOM 383 CA SER A 65 -8.847 1.019 2.269 1.00 0.00 C ATOM 384 C SER A 65 -9.122 0.187 1.013 1.00 0.00 C ATOM 385 O SER A 65 -10.133 -0.507 0.962 1.00 0.00 O ATOM 386 CB SER A 65 -9.865 2.157 2.417 1.00 0.00 C ATOM 387 OG SER A 65 -9.528 3.004 3.505 1.00 0.00 O ATOM 0 H SER A 65 -7.492 2.576 2.053 1.00 0.00 H new ATOM 0 HA SER A 65 -8.937 0.316 3.097 1.00 0.00 H new ATOM 0 HB2 SER A 65 -9.901 2.739 1.496 1.00 0.00 H new ATOM 0 HB3 SER A 65 -10.861 1.741 2.570 1.00 0.00 H new ATOM 0 HG SER A 65 -10.191 3.722 3.578 1.00 0.00 H new ATOM 392 N CYS A 66 -8.232 0.239 0.012 1.00 0.00 N ATOM 393 CA CYS A 66 -8.313 -0.660 -1.150 1.00 0.00 C ATOM 394 C CYS A 66 -7.732 -2.021 -0.827 1.00 0.00 C ATOM 395 O CYS A 66 -8.367 -3.051 -1.044 1.00 0.00 O ATOM 396 CB CYS A 66 -7.653 -0.088 -2.413 1.00 0.00 C ATOM 397 SG CYS A 66 -6.181 0.922 -2.111 1.00 0.00 S ATOM 0 H CYS A 66 -7.449 0.892 -0.017 1.00 0.00 H new ATOM 0 HA CYS A 66 -9.375 -0.764 -1.371 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -7.381 -0.914 -3.069 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -8.387 0.515 -2.948 1.00 0.00 H new ATOM 0 HG CYS A 66 -5.587 1.172 -3.240 1.00 0.00 H new ATOM 401 N CYS A 67 -6.486 -2.030 -0.370 1.00 0.00 N ATOM 402 CA CYS A 67 -5.802 -3.289 -0.167 1.00 0.00 C ATOM 403 C CYS A 67 -6.356 -4.090 1.008 1.00 0.00 C ATOM 404 O CYS A 67 -6.511 -5.305 0.917 1.00 0.00 O ATOM 405 CB CYS A 67 -4.315 -3.050 0.001 1.00 0.00 C ATOM 406 SG CYS A 67 -3.622 -2.345 -1.488 1.00 0.00 S ATOM 0 H CYS A 67 -5.943 -1.198 -0.139 1.00 0.00 H new ATOM 0 HA CYS A 67 -5.977 -3.893 -1.057 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -4.141 -2.380 0.843 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -3.814 -3.990 0.233 1.00 0.00 H new ATOM 0 HG CYS A 67 -4.329 -1.316 -1.851 1.00 0.00 H new ATOM 410 N GLN A 68 -6.571 -3.441 2.148 1.00 0.00 N ATOM 411 CA GLN A 68 -6.917 -4.186 3.359 1.00 0.00 C ATOM 412 C GLN A 68 -8.179 -5.041 3.174 1.00 0.00 C ATOM 413 O GLN A 68 -8.701 -5.613 4.133 1.00 0.00 O ATOM 414 CB GLN A 68 -6.990 -3.248 4.565 1.00 0.00 C ATOM 415 CG GLN A 68 -8.290 -2.431 4.630 1.00 0.00 C ATOM 416 CD GLN A 68 -8.154 -1.286 5.621 1.00 0.00 C ATOM 417 OE1 GLN A 68 -8.810 -1.229 6.653 1.00 0.00 O ATOM 418 NE2 GLN A 68 -7.262 -0.372 5.296 1.00 0.00 N ATOM 0 H GLN A 68 -6.515 -2.429 2.262 1.00 0.00 H new ATOM 0 HA GLN A 68 -6.118 -4.900 3.560 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -6.894 -3.835 5.478 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -6.142 -2.564 4.535 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -8.528 -2.037 3.642 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -9.117 -3.077 4.924 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -6.737 -0.458 4.426 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -7.097 0.422 5.915 1.00 0.00 H new