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 -163:sc= 0.51 USER MOD Set 1.2: A 34 CYS SG : rot 180:sc= -0.0933 USER MOD Set 1.3: A 35 CYS SG : rot 174:sc= 0.0174 USER MOD Set 1.4: A 37 CYS SG : rot 180:sc= 0.19 USER MOD Set 1.5: A 38 CYS SG : rot 180:sc= 0.00803 USER MOD Set 1.6: A 42 CYS SG : rot 180:sc= -2.58! USER MOD Set 1.7: A 45 CYS SG : rot 180:sc= -2.41! USER MOD Set 1.8: A 49 CYS SG : rot 180:sc= 0 USER MOD Set 1.9: A 51 CYS SG : rot 74:sc= 0.45 USER MOD Set 1.10: A 64 CYS SG : rot -48:sc= 0.951 USER MOD Set 1.11: A 66 CYS SG : rot 180:sc= 0.0899 USER MOD Set 1.12: A 67 CYS SG : rot 62:sc= -2.81! USER MOD Single : A 36 SER OG : rot 5:sc= 0.567 USER MOD Single : A 44 LYS NZ :NH3+ -167:sc= 1.22 (180deg=1.15) USER MOD Single : A 47 LYS NZ :NH3+ 156:sc= 0.434 (180deg=-0.37) USER MOD Single : A 52 LYS NZ :NH3+ -175:sc= 1.29 (180deg=1.2) USER MOD Single : A 65 SER OG : rot 32:sc= 0.931 USER MOD Single : A 68 GLN : amide:sc= 0.92 K(o=0.92,f=-0.049) USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 33 6.679 -3.819 1.123 1.00 0.00 N ATOM 20 CA SER A 33 5.642 -3.913 0.102 1.00 0.00 C ATOM 21 C SER A 33 6.044 -3.258 -1.220 1.00 0.00 C ATOM 22 O SER A 33 6.510 -3.929 -2.141 1.00 0.00 O ATOM 23 CB SER A 33 4.297 -3.454 0.702 1.00 0.00 C ATOM 24 OG SER A 33 3.988 -2.074 0.628 1.00 0.00 O ATOM 0 HA SER A 33 5.508 -4.954 -0.194 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.500 -4.005 0.203 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.279 -3.748 1.752 1.00 0.00 H new ATOM 0 HG SER A 33 3.264 -1.867 1.255 1.00 0.00 H new ATOM 29 N CYS A 34 5.866 -1.944 -1.289 1.00 0.00 N ATOM 30 CA CYS A 34 5.963 -1.127 -2.501 1.00 0.00 C ATOM 31 C CYS A 34 5.581 0.317 -2.195 1.00 0.00 C ATOM 32 O CYS A 34 6.247 1.251 -2.635 1.00 0.00 O ATOM 33 CB CYS A 34 5.108 -1.714 -3.644 1.00 0.00 C ATOM 34 SG CYS A 34 3.450 -2.147 -3.049 1.00 0.00 S ATOM 0 H CYS A 34 5.639 -1.389 -0.464 1.00 0.00 H new ATOM 0 HA CYS A 34 6.998 -1.138 -2.843 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.031 -0.990 -4.455 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.596 -2.599 -4.052 1.00 0.00 H new ATOM 0 HG CYS A 34 2.751 -2.636 -4.030 1.00 0.00 H new ATOM 38 N CYS A 35 4.508 0.461 -1.423 1.00 0.00 N ATOM 39 CA CYS A 35 4.058 1.693 -0.804 1.00 0.00 C ATOM 40 C CYS A 35 4.494 1.711 0.679 1.00 0.00 C ATOM 41 O CYS A 35 5.514 1.147 1.069 1.00 0.00 O ATOM 42 CB CYS A 35 2.531 1.666 -0.855 1.00 0.00 C ATOM 43 SG CYS A 35 1.618 1.481 -2.398 1.00 0.00 S ATOM 0 H CYS A 35 3.898 -0.327 -1.203 1.00 0.00 H new ATOM 0 HA CYS A 35 4.472 2.564 -1.312 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.211 0.852 -0.204 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.187 2.594 -0.398 1.00 0.00 H new ATOM 0 HG CYS A 35 0.351 1.351 -2.139 1.00 0.00 H new ATOM 47 N SER A 36 3.651 2.271 1.553 1.00 0.00 N ATOM 48 CA SER A 36 3.618 1.921 2.976 1.00 0.00 C ATOM 49 C SER A 36 2.192 1.705 3.541 1.00 0.00 C ATOM 50 O SER A 36 2.042 1.307 4.691 1.00 0.00 O ATOM 51 CB SER A 36 4.455 2.954 3.741 1.00 0.00 C ATOM 52 OG SER A 36 5.804 2.820 3.314 1.00 0.00 O ATOM 0 H SER A 36 2.969 2.983 1.291 1.00 0.00 H new ATOM 0 HA SER A 36 4.067 0.937 3.113 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.090 3.962 3.545 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.376 2.790 4.816 1.00 0.00 H new ATOM 0 HG SER A 36 5.855 2.159 2.592 1.00 0.00 H new ATOM 57 N CYS A 37 1.131 1.918 2.741 1.00 0.00 N ATOM 58 CA CYS A 37 -0.285 1.808 3.157 1.00 0.00 C ATOM 59 C CYS A 37 -0.859 0.374 3.162 1.00 0.00 C ATOM 60 O CYS A 37 -2.077 0.192 3.266 1.00 0.00 O ATOM 61 CB CYS A 37 -1.191 2.721 2.293 1.00 0.00 C ATOM 62 SG CYS A 37 -0.737 2.987 0.549 1.00 0.00 S ATOM 0 H CYS A 37 1.235 2.179 1.760 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.286 2.137 4.196 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.199 2.306 2.315 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.238 3.697 2.777 1.00 0.00 H new ATOM 0 HG CYS A 37 -1.608 3.772 -0.011 1.00 0.00 H new ATOM 66 N CYS A 38 -0.018 -0.639 2.992 1.00 0.00 N ATOM 67 CA CYS A 38 -0.402 -1.994 2.650 1.00 0.00 C ATOM 68 C CYS A 38 0.844 -2.888 2.772 1.00 0.00 C ATOM 69 O CYS A 38 1.963 -2.409 2.558 1.00 0.00 O ATOM 70 CB CYS A 38 -1.075 -1.966 1.294 1.00 0.00 C ATOM 71 SG CYS A 38 -0.147 -1.080 0.042 1.00 0.00 S ATOM 0 H CYS A 38 0.991 -0.529 3.094 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.138 -2.428 3.327 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.235 -2.990 0.957 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.058 -1.507 1.396 1.00 0.00 H new ATOM 0 HG CYS A 38 -0.798 -1.110 -1.083 1.00 0.00 H new ATOM 75 N PRO A 39 0.643 -4.143 3.208 1.00 0.00 N ATOM 76 CA PRO A 39 1.522 -4.843 4.138 1.00 0.00 C ATOM 77 C PRO A 39 2.919 -5.115 3.584 1.00 0.00 C ATOM 78 O PRO A 39 3.921 -4.643 4.115 1.00 0.00 O ATOM 79 CB PRO A 39 0.779 -6.143 4.494 1.00 0.00 C ATOM 80 CG PRO A 39 -0.241 -6.339 3.371 1.00 0.00 C ATOM 81 CD PRO A 39 -0.568 -4.913 2.968 1.00 0.00 C ATOM 0 HA PRO A 39 1.716 -4.224 5.014 1.00 0.00 H new ATOM 0 HB2 PRO A 39 1.467 -6.987 4.554 1.00 0.00 H new ATOM 0 HB3 PRO A 39 0.287 -6.063 5.464 1.00 0.00 H new ATOM 0 HG2 PRO A 39 0.175 -6.910 2.541 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.125 -6.876 3.715 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -0.862 -4.861 1.920 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -1.401 -4.523 3.553 1.00 0.00 H new ATOM 86 N ALA A 40 2.969 -5.936 2.538 1.00 0.00 N ATOM 87 CA ALA A 40 4.175 -6.525 1.962 1.00 0.00 C ATOM 88 C ALA A 40 3.845 -7.345 0.713 1.00 0.00 C ATOM 89 O ALA A 40 4.606 -7.343 -0.253 1.00 0.00 O ATOM 90 CB ALA A 40 4.933 -7.341 2.998 1.00 0.00 C ATOM 0 H ALA A 40 2.125 -6.223 2.043 1.00 0.00 H new ATOM 0 HA ALA A 40 4.833 -5.715 1.648 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.826 -7.768 2.542 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.222 -6.697 3.828 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.295 -8.144 3.367 1.00 0.00 H new ATOM 96 N GLU A 41 2.698 -8.022 0.734 1.00 0.00 N ATOM 97 CA GLU A 41 2.233 -8.923 -0.298 1.00 0.00 C ATOM 98 C GLU A 41 0.729 -8.740 -0.576 1.00 0.00 C ATOM 99 O GLU A 41 0.092 -9.678 -1.048 1.00 0.00 O ATOM 100 CB GLU A 41 2.612 -10.364 0.110 1.00 0.00 C ATOM 101 CG GLU A 41 2.511 -10.674 1.621 1.00 0.00 C ATOM 102 CD GLU A 41 1.213 -10.223 2.281 1.00 0.00 C ATOM 103 OE1 GLU A 41 1.170 -9.026 2.644 1.00 0.00 O ATOM 104 OE2 GLU A 41 0.304 -11.067 2.411 1.00 0.00 O ATOM 0 H GLU A 41 2.043 -7.948 1.512 1.00 0.00 H new ATOM 0 HA GLU A 41 2.720 -8.696 -1.246 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.967 -11.058 -0.430 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.634 -10.559 -0.216 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.621 -11.749 1.765 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.347 -10.197 2.132 1.00 0.00 H new ATOM 109 N CYS A 42 0.145 -7.539 -0.379 1.00 0.00 N ATOM 110 CA CYS A 42 -1.188 -7.273 -0.924 1.00 0.00 C ATOM 111 C CYS A 42 -1.351 -7.671 -2.403 1.00 0.00 C ATOM 112 O CYS A 42 -1.025 -6.926 -3.334 1.00 0.00 O ATOM 113 CB CYS A 42 -1.579 -5.811 -0.764 1.00 0.00 C ATOM 114 SG CYS A 42 -0.202 -4.806 -1.236 1.00 0.00 S ATOM 0 H CYS A 42 0.565 -6.766 0.137 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.854 -7.906 -0.337 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.446 -5.581 -1.384 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.862 -5.605 0.268 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.517 -3.551 -1.108 1.00 0.00 H new ATOM 118 N GLU A 43 -2.053 -8.780 -2.592 1.00 0.00 N ATOM 119 CA GLU A 43 -2.515 -9.356 -3.857 1.00 0.00 C ATOM 120 C GLU A 43 -2.964 -8.268 -4.835 1.00 0.00 C ATOM 121 O GLU A 43 -2.825 -8.369 -6.053 1.00 0.00 O ATOM 122 CB GLU A 43 -3.746 -10.254 -3.628 1.00 0.00 C ATOM 123 CG GLU A 43 -3.759 -11.211 -2.425 1.00 0.00 C ATOM 124 CD GLU A 43 -5.166 -11.745 -2.192 1.00 0.00 C ATOM 125 OE1 GLU A 43 -6.028 -10.894 -1.869 1.00 0.00 O ATOM 126 OE2 GLU A 43 -5.367 -12.962 -2.372 1.00 0.00 O ATOM 0 H GLU A 43 -2.341 -9.352 -1.798 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.674 -9.920 -4.261 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.616 -9.603 -3.540 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.887 -10.854 -4.527 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.073 -12.039 -2.603 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.407 -10.691 -1.534 1.00 0.00 H new ATOM 131 N LYS A 44 -3.581 -7.233 -4.265 1.00 0.00 N ATOM 132 CA LYS A 44 -4.205 -6.177 -5.006 1.00 0.00 C ATOM 133 C LYS A 44 -3.116 -5.322 -5.651 1.00 0.00 C ATOM 134 O LYS A 44 -3.146 -5.077 -6.858 1.00 0.00 O ATOM 135 CB LYS A 44 -5.136 -5.399 -4.063 1.00 0.00 C ATOM 136 CG LYS A 44 -6.204 -6.250 -3.346 1.00 0.00 C ATOM 137 CD LYS A 44 -5.689 -6.914 -2.054 1.00 0.00 C ATOM 138 CE LYS A 44 -6.814 -7.443 -1.152 1.00 0.00 C ATOM 139 NZ LYS A 44 -7.413 -8.689 -1.671 1.00 0.00 N ATOM 0 H LYS A 44 -3.653 -7.118 -3.254 1.00 0.00 H new ATOM 0 HA LYS A 44 -4.827 -6.554 -5.818 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.528 -4.898 -3.310 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.639 -4.620 -4.636 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -7.060 -5.619 -3.106 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -6.559 -7.023 -4.027 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -5.026 -7.738 -2.317 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -5.094 -6.192 -1.495 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -6.420 -7.622 -0.152 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -7.589 -6.682 -1.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -8.298 -8.887 -1.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -7.614 -8.581 -2.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.749 -9.478 -1.531 1.00 0.00 H new ATOM 149 N CYS A 45 -2.090 -4.946 -4.876 1.00 0.00 N ATOM 150 CA CYS A 45 -0.970 -4.245 -5.500 1.00 0.00 C ATOM 151 C CYS A 45 -0.185 -5.209 -6.382 1.00 0.00 C ATOM 152 O CYS A 45 0.324 -4.774 -7.411 1.00 0.00 O ATOM 153 CB CYS A 45 -0.052 -3.572 -4.483 1.00 0.00 C ATOM 154 SG CYS A 45 -0.493 -1.863 -3.998 1.00 0.00 S ATOM 0 H CYS A 45 -2.014 -5.105 -3.871 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.387 -3.446 -6.113 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.028 -4.187 -3.584 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.959 -3.562 -4.889 1.00 0.00 H new ATOM 0 HG CYS A 45 0.369 -1.422 -3.131 1.00 0.00 H new ATOM 158 N ALA A 46 -0.132 -6.496 -6.018 1.00 0.00 N ATOM 159 CA ALA A 46 0.581 -7.490 -6.819 1.00 0.00 C ATOM 160 C ALA A 46 0.093 -7.516 -8.277 1.00 0.00 C ATOM 161 O ALA A 46 0.879 -7.758 -9.190 1.00 0.00 O ATOM 162 CB ALA A 46 0.498 -8.869 -6.160 1.00 0.00 C ATOM 0 H ALA A 46 -0.573 -6.869 -5.177 1.00 0.00 H new ATOM 0 HA ALA A 46 1.631 -7.199 -6.856 1.00 0.00 H new ATOM 0 HB1 ALA A 46 1.034 -9.596 -6.770 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.947 -8.826 -5.168 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.546 -9.168 -6.073 1.00 0.00 H new ATOM 168 N LYS A 47 -1.199 -7.239 -8.502 1.00 0.00 N ATOM 169 CA LYS A 47 -1.699 -6.922 -9.837 1.00 0.00 C ATOM 170 C LYS A 47 -1.276 -5.521 -10.310 1.00 0.00 C ATOM 171 O LYS A 47 -0.732 -5.372 -11.402 1.00 0.00 O ATOM 172 CB LYS A 47 -3.224 -7.006 -9.875 1.00 0.00 C ATOM 173 CG LYS A 47 -3.751 -8.383 -9.480 1.00 0.00 C ATOM 174 CD LYS A 47 -5.143 -8.611 -10.081 1.00 0.00 C ATOM 175 CE LYS A 47 -6.173 -7.543 -9.671 1.00 0.00 C ATOM 176 NZ LYS A 47 -6.198 -6.381 -10.592 1.00 0.00 N ATOM 0 H LYS A 47 -1.913 -7.229 -7.773 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.259 -7.660 -10.509 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.641 -6.256 -9.203 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.572 -6.763 -10.879 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.066 -9.156 -9.828 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.798 -8.464 -8.394 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.062 -8.628 -11.168 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.506 -9.591 -9.773 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.164 -7.995 -9.638 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -5.947 -7.196 -8.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -7.125 -5.913 -10.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -5.453 -5.708 -10.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -6.034 -6.706 -11.566 1.00 0.00 H new ATOM 186 N ASP A 48 -1.645 -4.494 -9.535 1.00 0.00 N ATOM 187 CA ASP A 48 -1.914 -3.157 -10.059 1.00 0.00 C ATOM 188 C ASP A 48 -1.116 -2.000 -9.438 1.00 0.00 C ATOM 189 O ASP A 48 -1.223 -0.866 -9.901 1.00 0.00 O ATOM 190 CB ASP A 48 -3.428 -2.928 -9.888 1.00 0.00 C ATOM 191 CG ASP A 48 -4.233 -3.262 -11.124 1.00 0.00 C ATOM 192 OD1 ASP A 48 -4.426 -2.323 -11.928 1.00 0.00 O ATOM 193 OD2 ASP A 48 -4.704 -4.418 -11.200 1.00 0.00 O ATOM 0 H ASP A 48 -1.765 -4.571 -8.525 1.00 0.00 H new ATOM 0 HA ASP A 48 -1.582 -3.141 -11.097 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -3.787 -3.534 -9.056 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -3.602 -1.885 -9.622 1.00 0.00 H new ATOM 197 N CYS A 49 -0.406 -2.246 -8.341 1.00 0.00 N ATOM 198 CA CYS A 49 -0.117 -1.216 -7.323 1.00 0.00 C ATOM 199 C CYS A 49 -1.365 -0.340 -7.045 1.00 0.00 C ATOM 200 O CYS A 49 -1.322 0.890 -7.028 1.00 0.00 O ATOM 201 CB CYS A 49 1.241 -0.530 -7.610 1.00 0.00 C ATOM 202 SG CYS A 49 2.187 0.154 -6.183 1.00 0.00 S ATOM 0 H CYS A 49 -0.011 -3.161 -8.124 1.00 0.00 H new ATOM 0 HA CYS A 49 0.058 -1.655 -6.341 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.879 -1.253 -8.117 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.061 0.284 -8.312 1.00 0.00 H new ATOM 0 HG CYS A 49 3.293 0.686 -6.611 1.00 0.00 H new ATOM 206 N VAL A 50 -2.500 -1.024 -6.804 1.00 0.00 N ATOM 207 CA VAL A 50 -3.898 -0.562 -6.705 1.00 0.00 C ATOM 208 C VAL A 50 -4.140 0.871 -6.265 1.00 0.00 C ATOM 209 O VAL A 50 -5.078 1.518 -6.726 1.00 0.00 O ATOM 210 CB VAL A 50 -4.760 -1.487 -5.802 1.00 0.00 C ATOM 211 CG1 VAL A 50 -5.396 -2.576 -6.660 1.00 0.00 C ATOM 212 CG2 VAL A 50 -4.044 -2.018 -4.579 1.00 0.00 C ATOM 0 H VAL A 50 -2.453 -2.032 -6.657 1.00 0.00 H new ATOM 0 HA VAL A 50 -4.201 -0.608 -7.751 1.00 0.00 H new ATOM 0 HB VAL A 50 -5.552 -0.878 -5.367 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -6.002 -3.228 -6.031 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -6.027 -2.117 -7.421 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -4.614 -3.162 -7.142 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -4.721 -2.653 -4.008 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -3.176 -2.600 -4.889 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -3.718 -1.184 -3.957 1.00 0.00 H new ATOM 222 N CYS A 51 -3.322 1.333 -5.339 1.00 0.00 N ATOM 223 CA CYS A 51 -3.490 2.629 -4.694 1.00 0.00 C ATOM 224 C CYS A 51 -3.229 3.760 -5.685 1.00 0.00 C ATOM 225 O CYS A 51 -3.787 4.845 -5.547 1.00 0.00 O ATOM 226 CB CYS A 51 -2.578 2.717 -3.470 1.00 0.00 C ATOM 227 SG CYS A 51 -2.300 1.082 -2.742 1.00 0.00 S ATOM 0 H CYS A 51 -2.509 0.814 -5.006 1.00 0.00 H new ATOM 0 HA CYS A 51 -4.520 2.735 -4.354 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -1.623 3.158 -3.756 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -3.025 3.378 -2.727 1.00 0.00 H new ATOM 0 HG CYS A 51 -1.494 0.400 -3.501 1.00 0.00 H new ATOM 231 N LYS A 52 -2.340 3.510 -6.650 1.00 0.00 N ATOM 232 CA LYS A 52 -1.962 4.397 -7.756 1.00 0.00 C ATOM 233 C LYS A 52 -1.863 5.895 -7.388 1.00 0.00 C ATOM 234 O LYS A 52 -2.138 6.767 -8.209 1.00 0.00 O ATOM 235 CB LYS A 52 -2.886 4.126 -8.960 1.00 0.00 C ATOM 236 CG LYS A 52 -2.751 2.667 -9.421 1.00 0.00 C ATOM 237 CD LYS A 52 -3.680 2.324 -10.594 1.00 0.00 C ATOM 238 CE LYS A 52 -3.433 0.853 -10.953 1.00 0.00 C ATOM 239 NZ LYS A 52 -4.412 0.305 -11.914 1.00 0.00 N ATOM 0 H LYS A 52 -1.832 2.626 -6.683 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.935 4.153 -8.029 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.921 4.333 -8.686 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -2.632 4.798 -9.780 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.718 2.478 -9.714 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -2.971 2.005 -8.584 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -4.723 2.483 -10.318 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -3.474 2.968 -11.449 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -2.431 0.753 -11.371 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -3.459 0.256 -10.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -4.237 -0.712 -12.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -5.375 0.446 -11.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -4.314 0.795 -12.826 1.00 0.00 H new ATOM 373 N CYS A 64 -4.205 1.862 3.587 1.00 0.00 N ATOM 374 CA CYS A 64 -5.177 2.439 2.662 1.00 0.00 C ATOM 375 C CYS A 64 -6.583 1.927 3.009 1.00 0.00 C ATOM 376 O CYS A 64 -7.114 2.205 4.092 1.00 0.00 O ATOM 377 CB CYS A 64 -4.761 2.211 1.194 1.00 0.00 C ATOM 378 SG CYS A 64 -4.162 0.552 0.873 1.00 0.00 S ATOM 0 HA CYS A 64 -5.201 3.523 2.776 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -5.615 2.413 0.547 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -3.984 2.928 0.929 1.00 0.00 H new ATOM 0 HG CYS A 64 -3.296 0.220 1.783 1.00 0.00 H new ATOM 382 N SER A 65 -7.189 1.168 2.104 1.00 0.00 N ATOM 383 CA SER A 65 -8.597 0.799 2.045 1.00 0.00 C ATOM 384 C SER A 65 -8.854 -0.189 0.898 1.00 0.00 C ATOM 385 O SER A 65 -9.626 -1.125 1.082 1.00 0.00 O ATOM 386 CB SER A 65 -9.480 2.048 1.894 1.00 0.00 C ATOM 387 OG SER A 65 -9.601 2.716 3.137 1.00 0.00 O ATOM 0 H SER A 65 -6.665 0.762 1.329 1.00 0.00 H new ATOM 0 HA SER A 65 -8.859 0.307 2.982 1.00 0.00 H new ATOM 0 HB2 SER A 65 -9.048 2.720 1.153 1.00 0.00 H new ATOM 0 HB3 SER A 65 -10.467 1.763 1.529 1.00 0.00 H new ATOM 0 HG SER A 65 -8.780 2.590 3.657 1.00 0.00 H new ATOM 392 N CYS A 66 -8.193 -0.034 -0.262 1.00 0.00 N ATOM 393 CA CYS A 66 -8.374 -0.996 -1.360 1.00 0.00 C ATOM 394 C CYS A 66 -7.749 -2.336 -1.036 1.00 0.00 C ATOM 395 O CYS A 66 -8.338 -3.393 -1.254 1.00 0.00 O ATOM 396 CB CYS A 66 -7.835 -0.494 -2.704 1.00 0.00 C ATOM 397 SG CYS A 66 -6.273 0.426 -2.667 1.00 0.00 S ATOM 0 H CYS A 66 -7.545 0.728 -0.460 1.00 0.00 H new ATOM 0 HA CYS A 66 -9.453 -1.113 -1.462 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -7.707 -1.354 -3.361 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -8.594 0.144 -3.158 1.00 0.00 H new ATOM 0 HG CYS A 66 -5.949 0.780 -3.875 1.00 0.00 H new ATOM 401 N CYS A 67 -6.514 -2.287 -0.551 1.00 0.00 N ATOM 402 CA CYS A 67 -5.791 -3.503 -0.269 1.00 0.00 C ATOM 403 C CYS A 67 -6.360 -4.229 0.943 1.00 0.00 C ATOM 404 O CYS A 67 -6.476 -5.450 0.964 1.00 0.00 O ATOM 405 CB CYS A 67 -4.321 -3.190 -0.077 1.00 0.00 C ATOM 406 SG CYS A 67 -3.618 -2.564 -1.581 1.00 0.00 S ATOM 0 H CYS A 67 -6.005 -1.426 -0.350 1.00 0.00 H new ATOM 0 HA CYS A 67 -5.903 -4.174 -1.121 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -4.200 -2.457 0.721 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -3.789 -4.089 0.233 1.00 0.00 H new ATOM 0 HG CYS A 67 -4.212 -1.455 -1.909 1.00 0.00 H new ATOM 410 N GLN A 68 -6.693 -3.448 1.965 1.00 0.00 N ATOM 411 CA GLN A 68 -7.357 -3.928 3.173 1.00 0.00 C ATOM 412 C GLN A 68 -8.451 -4.957 2.840 1.00 0.00 C ATOM 413 O GLN A 68 -9.054 -5.549 3.737 1.00 0.00 O ATOM 414 CB GLN A 68 -7.948 -2.746 3.956 1.00 0.00 C ATOM 415 CG GLN A 68 -6.904 -1.818 4.598 1.00 0.00 C ATOM 416 CD GLN A 68 -7.493 -1.113 5.819 1.00 0.00 C ATOM 417 OE1 GLN A 68 -7.624 -1.710 6.878 1.00 0.00 O ATOM 418 NE2 GLN A 68 -7.877 0.152 5.722 1.00 0.00 N ATOM 0 H GLN A 68 -6.506 -2.445 1.978 1.00 0.00 H new ATOM 0 HA GLN A 68 -6.613 -4.427 3.794 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -8.573 -2.158 3.284 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -8.599 -3.135 4.739 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -6.027 -2.395 4.892 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -6.569 -1.079 3.870 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -7.768 0.652 4.839 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -8.281 0.626 6.530 1.00 0.00 H new