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 180:sc= -0.427 USER MOD Set 1.2: A 34 CYS SG : rot 180:sc= 0.175 USER MOD Set 1.3: A 35 CYS SG : rot 170:sc= 0 USER MOD Set 1.4: A 37 CYS SG : rot 33:sc= 0.145 USER MOD Set 1.5: A 38 CYS SG : rot 180:sc= 0.0612 USER MOD Set 1.6: A 42 CYS SG : rot -159:sc= -2.07! USER MOD Set 1.7: A 45 CYS SG : rot 75:sc= -1.45! USER MOD Set 1.8: A 49 CYS SG : rot 180:sc= 0 USER MOD Set 1.9: A 51 CYS SG : rot 75:sc= 0.665 USER MOD Set 1.10: A 64 CYS SG : rot -51:sc= 1.11 USER MOD Set 1.11: A 66 CYS SG : rot 180:sc= -0.155 USER MOD Set 1.12: A 67 CYS SG : rot 180:sc= -2.35 USER MOD Single : A 36 SER OG : rot 6:sc= 0.871 USER MOD Single : A 44 LYS NZ :NH3+ -143:sc= 1.43 (180deg=0.351!) USER MOD Single : A 47 LYS NZ :NH3+ -169:sc= 1.15 (180deg=0.879) USER MOD Single : A 52 LYS NZ :NH3+ 163:sc= 0.977 (180deg=0.322) USER MOD Single : A 65 SER OG : rot -29:sc= 0.0989 USER MOD Single : A 68 GLN : amide:sc= 1.13 K(o=1.1,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 33 5.835 -3.155 1.399 1.00 0.00 N ATOM 20 CA SER A 33 6.352 -3.555 0.100 1.00 0.00 C ATOM 21 C SER A 33 6.732 -2.331 -0.761 1.00 0.00 C ATOM 22 O SER A 33 7.758 -1.675 -0.574 1.00 0.00 O ATOM 23 CB SER A 33 5.348 -4.502 -0.574 1.00 0.00 C ATOM 24 OG SER A 33 5.527 -4.615 -1.970 1.00 0.00 O ATOM 0 HA SER A 33 7.284 -4.106 0.226 1.00 0.00 H new ATOM 0 HB2 SER A 33 5.435 -5.491 -0.124 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.337 -4.148 -0.373 1.00 0.00 H new ATOM 0 HG SER A 33 4.859 -5.232 -2.337 1.00 0.00 H new ATOM 29 N CYS A 34 5.814 -1.983 -1.656 1.00 0.00 N ATOM 30 CA CYS A 34 5.896 -0.975 -2.724 1.00 0.00 C ATOM 31 C CYS A 34 5.306 0.374 -2.312 1.00 0.00 C ATOM 32 O CYS A 34 5.213 1.295 -3.115 1.00 0.00 O ATOM 33 CB CYS A 34 5.180 -1.532 -3.969 1.00 0.00 C ATOM 34 SG CYS A 34 3.516 -2.155 -3.567 1.00 0.00 S ATOM 0 H CYS A 34 4.902 -2.440 -1.658 1.00 0.00 H new ATOM 0 HA CYS A 34 6.947 -0.784 -2.941 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.103 -0.750 -4.725 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.775 -2.336 -4.402 1.00 0.00 H new ATOM 0 HG CYS A 34 2.951 -2.612 -4.645 1.00 0.00 H new ATOM 38 N CYS A 35 4.910 0.454 -1.047 1.00 0.00 N ATOM 39 CA CYS A 35 3.950 1.390 -0.493 1.00 0.00 C ATOM 40 C CYS A 35 4.242 1.530 1.006 1.00 0.00 C ATOM 41 O CYS A 35 5.295 1.083 1.472 1.00 0.00 O ATOM 42 CB CYS A 35 2.587 0.719 -0.711 1.00 0.00 C ATOM 43 SG CYS A 35 1.676 1.240 -2.177 1.00 0.00 S ATOM 0 H CYS A 35 5.279 -0.178 -0.336 1.00 0.00 H new ATOM 0 HA CYS A 35 3.986 2.381 -0.946 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.739 -0.359 -0.766 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.966 0.909 0.165 1.00 0.00 H new ATOM 0 HG CYS A 35 0.657 0.453 -2.357 1.00 0.00 H new ATOM 47 N SER A 36 3.292 2.047 1.789 1.00 0.00 N ATOM 48 CA SER A 36 3.182 1.759 3.229 1.00 0.00 C ATOM 49 C SER A 36 1.729 1.632 3.743 1.00 0.00 C ATOM 50 O SER A 36 1.516 1.512 4.945 1.00 0.00 O ATOM 51 CB SER A 36 3.993 2.788 4.035 1.00 0.00 C ATOM 52 OG SER A 36 5.371 2.650 3.734 1.00 0.00 O ATOM 0 H SER A 36 2.571 2.681 1.444 1.00 0.00 H new ATOM 0 HA SER A 36 3.610 0.768 3.383 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.658 3.797 3.796 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.827 2.641 5.102 1.00 0.00 H new ATOM 0 HG SER A 36 5.484 1.998 3.011 1.00 0.00 H new ATOM 57 N CYS A 37 0.726 1.618 2.852 1.00 0.00 N ATOM 58 CA CYS A 37 -0.710 1.658 3.198 1.00 0.00 C ATOM 59 C CYS A 37 -1.381 0.272 3.244 1.00 0.00 C ATOM 60 O CYS A 37 -2.616 0.164 3.285 1.00 0.00 O ATOM 61 CB CYS A 37 -1.483 2.585 2.235 1.00 0.00 C ATOM 62 SG CYS A 37 -0.786 2.858 0.586 1.00 0.00 S ATOM 0 H CYS A 37 0.891 1.578 1.846 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.754 2.057 4.211 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.487 2.178 2.111 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.590 3.556 2.718 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.169 1.784 0.192 1.00 0.00 H new ATOM 66 N CYS A 38 -0.563 -0.773 3.171 1.00 0.00 N ATOM 67 CA CYS A 38 -0.853 -2.133 2.772 1.00 0.00 C ATOM 68 C CYS A 38 0.431 -2.923 3.092 1.00 0.00 C ATOM 69 O CYS A 38 1.486 -2.298 3.224 1.00 0.00 O ATOM 70 CB CYS A 38 -1.308 -2.110 1.320 1.00 0.00 C ATOM 71 SG CYS A 38 -0.259 -1.230 0.145 1.00 0.00 S ATOM 0 H CYS A 38 0.421 -0.669 3.417 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.671 -2.626 3.296 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.406 -3.141 0.980 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.303 -1.666 1.284 1.00 0.00 H new ATOM 0 HG CYS A 38 -0.781 -1.305 -1.043 1.00 0.00 H new ATOM 75 N PRO A 39 0.347 -4.238 3.344 1.00 0.00 N ATOM 76 CA PRO A 39 1.247 -4.909 4.275 1.00 0.00 C ATOM 77 C PRO A 39 2.684 -5.059 3.791 1.00 0.00 C ATOM 78 O PRO A 39 3.615 -4.829 4.554 1.00 0.00 O ATOM 79 CB PRO A 39 0.621 -6.287 4.511 1.00 0.00 C ATOM 80 CG PRO A 39 -0.296 -6.527 3.316 1.00 0.00 C ATOM 81 CD PRO A 39 -0.738 -5.117 2.945 1.00 0.00 C ATOM 0 HA PRO A 39 1.340 -4.304 5.177 1.00 0.00 H new ATOM 0 HB2 PRO A 39 1.387 -7.060 4.580 1.00 0.00 H new ATOM 0 HB3 PRO A 39 0.061 -6.309 5.446 1.00 0.00 H new ATOM 0 HG2 PRO A 39 0.228 -7.016 2.495 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.143 -7.162 3.577 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -0.931 -5.038 1.875 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -1.663 -4.851 3.456 1.00 0.00 H new ATOM 86 N ALA A 40 2.823 -5.557 2.563 1.00 0.00 N ATOM 87 CA ALA A 40 3.970 -6.255 1.988 1.00 0.00 C ATOM 88 C ALA A 40 3.440 -7.138 0.834 1.00 0.00 C ATOM 89 O ALA A 40 3.881 -7.031 -0.307 1.00 0.00 O ATOM 90 CB ALA A 40 4.681 -7.124 3.029 1.00 0.00 C ATOM 0 H ALA A 40 2.066 -5.474 1.884 1.00 0.00 H new ATOM 0 HA ALA A 40 4.699 -5.529 1.628 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.529 -7.628 2.565 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.035 -6.496 3.846 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.986 -7.868 3.418 1.00 0.00 H new ATOM 96 N GLU A 41 2.416 -7.956 1.110 1.00 0.00 N ATOM 97 CA GLU A 41 2.030 -9.063 0.249 1.00 0.00 C ATOM 98 C GLU A 41 0.802 -8.760 -0.617 1.00 0.00 C ATOM 99 O GLU A 41 0.416 -9.615 -1.410 1.00 0.00 O ATOM 100 CB GLU A 41 1.761 -10.298 1.127 1.00 0.00 C ATOM 101 CG GLU A 41 2.923 -10.647 2.074 1.00 0.00 C ATOM 102 CD GLU A 41 4.241 -10.862 1.342 1.00 0.00 C ATOM 103 OE1 GLU A 41 4.396 -11.962 0.770 1.00 0.00 O ATOM 104 OE2 GLU A 41 5.061 -9.922 1.372 1.00 0.00 O ATOM 0 H GLU A 41 1.834 -7.861 1.943 1.00 0.00 H new ATOM 0 HA GLU A 41 2.853 -9.244 -0.443 1.00 0.00 H new ATOM 0 HB2 GLU A 41 0.862 -10.124 1.718 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.559 -11.154 0.483 1.00 0.00 H new ATOM 0 HG2 GLU A 41 3.045 -9.845 2.802 1.00 0.00 H new ATOM 0 HG3 GLU A 41 2.672 -11.549 2.632 1.00 0.00 H new ATOM 109 N CYS A 42 0.144 -7.599 -0.444 1.00 0.00 N ATOM 110 CA CYS A 42 -1.155 -7.338 -1.055 1.00 0.00 C ATOM 111 C CYS A 42 -1.328 -7.760 -2.529 1.00 0.00 C ATOM 112 O CYS A 42 -0.991 -7.042 -3.482 1.00 0.00 O ATOM 113 CB CYS A 42 -1.511 -5.870 -0.903 1.00 0.00 C ATOM 114 SG CYS A 42 -0.078 -4.912 -1.325 1.00 0.00 S ATOM 0 H CYS A 42 0.501 -6.827 0.119 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.839 -7.985 -0.506 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.347 -5.611 -1.553 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.824 -5.658 0.119 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.180 -3.725 -0.804 1.00 0.00 H new ATOM 118 N GLU A 43 -2.096 -8.828 -2.701 1.00 0.00 N ATOM 119 CA GLU A 43 -2.500 -9.450 -3.959 1.00 0.00 C ATOM 120 C GLU A 43 -3.116 -8.448 -4.933 1.00 0.00 C ATOM 121 O GLU A 43 -3.252 -8.696 -6.136 1.00 0.00 O ATOM 122 CB GLU A 43 -3.514 -10.569 -3.710 1.00 0.00 C ATOM 123 CG GLU A 43 -3.519 -11.101 -2.276 1.00 0.00 C ATOM 124 CD GLU A 43 -4.450 -10.307 -1.364 1.00 0.00 C ATOM 125 OE1 GLU A 43 -5.644 -10.647 -1.254 1.00 0.00 O ATOM 126 OE2 GLU A 43 -4.013 -9.253 -0.848 1.00 0.00 O ATOM 0 H GLU A 43 -2.485 -9.324 -1.899 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.591 -9.854 -4.404 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.511 -10.202 -3.953 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.303 -11.394 -4.391 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.825 -12.147 -2.281 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.506 -11.067 -1.875 1.00 0.00 H new ATOM 131 N LYS A 44 -3.594 -7.338 -4.378 1.00 0.00 N ATOM 132 CA LYS A 44 -4.200 -6.268 -5.114 1.00 0.00 C ATOM 133 C LYS A 44 -3.093 -5.462 -5.786 1.00 0.00 C ATOM 134 O LYS A 44 -3.074 -5.368 -7.013 1.00 0.00 O ATOM 135 CB LYS A 44 -5.101 -5.451 -4.177 1.00 0.00 C ATOM 136 CG LYS A 44 -6.265 -6.236 -3.545 1.00 0.00 C ATOM 137 CD LYS A 44 -5.808 -7.068 -2.339 1.00 0.00 C ATOM 138 CE LYS A 44 -6.967 -7.711 -1.579 1.00 0.00 C ATOM 139 NZ LYS A 44 -6.474 -8.215 -0.283 1.00 0.00 N ATOM 0 H LYS A 44 -3.562 -7.167 -3.373 1.00 0.00 H new ATOM 0 HA LYS A 44 -4.852 -6.633 -5.908 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.487 -5.035 -3.378 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.511 -4.609 -4.735 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -7.044 -5.541 -3.232 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -6.707 -6.894 -4.293 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -5.128 -7.849 -2.681 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -5.245 -6.430 -1.658 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -7.763 -6.983 -1.421 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -7.393 -8.527 -2.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -6.952 -9.110 -0.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.448 -8.376 -0.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.674 -7.515 0.460 1.00 0.00 H new ATOM 149 N CYS A 45 -2.112 -4.982 -5.010 1.00 0.00 N ATOM 150 CA CYS A 45 -1.026 -4.211 -5.618 1.00 0.00 C ATOM 151 C CYS A 45 -0.214 -5.105 -6.546 1.00 0.00 C ATOM 152 O CYS A 45 0.309 -4.604 -7.541 1.00 0.00 O ATOM 153 CB CYS A 45 -0.095 -3.579 -4.578 1.00 0.00 C ATOM 154 SG CYS A 45 -0.519 -1.900 -3.999 1.00 0.00 S ATOM 0 H CYS A 45 -2.049 -5.108 -4.000 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.488 -3.399 -6.179 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.059 -4.238 -3.710 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.911 -3.549 -4.997 1.00 0.00 H new ATOM 0 HG CYS A 45 -1.527 -1.965 -3.180 1.00 0.00 H new ATOM 158 N ALA A 46 -0.146 -6.411 -6.248 1.00 0.00 N ATOM 159 CA ALA A 46 0.591 -7.363 -7.075 1.00 0.00 C ATOM 160 C ALA A 46 0.224 -7.287 -8.569 1.00 0.00 C ATOM 161 O ALA A 46 1.013 -7.686 -9.422 1.00 0.00 O ATOM 162 CB ALA A 46 0.376 -8.775 -6.523 1.00 0.00 C ATOM 0 H ALA A 46 -0.597 -6.829 -5.434 1.00 0.00 H new ATOM 0 HA ALA A 46 1.647 -7.099 -7.023 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.923 -9.492 -7.135 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.738 -8.823 -5.496 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.687 -9.016 -6.544 1.00 0.00 H new ATOM 168 N LYS A 47 -0.981 -6.798 -8.884 1.00 0.00 N ATOM 169 CA LYS A 47 -1.448 -6.563 -10.241 1.00 0.00 C ATOM 170 C LYS A 47 -1.027 -5.186 -10.784 1.00 0.00 C ATOM 171 O LYS A 47 -0.363 -5.120 -11.817 1.00 0.00 O ATOM 172 CB LYS A 47 -2.959 -6.773 -10.256 1.00 0.00 C ATOM 173 CG LYS A 47 -3.220 -8.226 -9.834 1.00 0.00 C ATOM 174 CD LYS A 47 -4.672 -8.619 -10.097 1.00 0.00 C ATOM 175 CE LYS A 47 -5.619 -8.079 -9.017 1.00 0.00 C ATOM 176 NZ LYS A 47 -5.397 -8.745 -7.715 1.00 0.00 N ATOM 0 H LYS A 47 -1.672 -6.550 -8.176 1.00 0.00 H new ATOM 0 HA LYS A 47 -0.976 -7.273 -10.921 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.450 -6.080 -9.573 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.364 -6.582 -11.250 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.554 -8.893 -10.382 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -2.993 -8.347 -8.775 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -4.979 -8.239 -11.071 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.752 -9.705 -10.139 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.471 -7.005 -8.907 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.652 -8.228 -9.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.167 -8.496 -7.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -5.378 -9.776 -7.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.489 -8.432 -7.315 1.00 0.00 H new ATOM 186 N ASP A 48 -1.450 -4.096 -10.131 1.00 0.00 N ATOM 187 CA ASP A 48 -1.391 -2.741 -10.675 1.00 0.00 C ATOM 188 C ASP A 48 -0.905 -1.671 -9.678 1.00 0.00 C ATOM 189 O ASP A 48 -1.029 -0.475 -9.952 1.00 0.00 O ATOM 190 CB ASP A 48 -2.814 -2.408 -11.150 1.00 0.00 C ATOM 191 CG ASP A 48 -3.760 -2.219 -9.969 1.00 0.00 C ATOM 192 OD1 ASP A 48 -3.455 -2.798 -8.903 1.00 0.00 O ATOM 193 OD2 ASP A 48 -4.747 -1.473 -10.142 1.00 0.00 O ATOM 0 H ASP A 48 -1.849 -4.136 -9.193 1.00 0.00 H new ATOM 0 HA ASP A 48 -0.654 -2.723 -11.478 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -2.796 -1.500 -11.753 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -3.183 -3.209 -11.790 1.00 0.00 H new ATOM 197 N CYS A 49 -0.406 -2.075 -8.506 1.00 0.00 N ATOM 198 CA CYS A 49 -0.201 -1.164 -7.374 1.00 0.00 C ATOM 199 C CYS A 49 -1.479 -0.376 -7.021 1.00 0.00 C ATOM 200 O CYS A 49 -1.408 0.814 -6.743 1.00 0.00 O ATOM 201 CB CYS A 49 1.097 -0.351 -7.611 1.00 0.00 C ATOM 202 SG CYS A 49 1.835 0.505 -6.165 1.00 0.00 S ATOM 0 H CYS A 49 -0.133 -3.039 -8.315 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.027 -1.715 -6.450 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.847 -1.027 -8.021 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.890 0.398 -8.376 1.00 0.00 H new ATOM 0 HG CYS A 49 2.911 1.133 -6.535 1.00 0.00 H new ATOM 206 N VAL A 50 -2.639 -1.055 -6.957 1.00 0.00 N ATOM 207 CA VAL A 50 -4.030 -0.614 -6.731 1.00 0.00 C ATOM 208 C VAL A 50 -4.265 0.797 -6.231 1.00 0.00 C ATOM 209 O VAL A 50 -5.168 1.500 -6.691 1.00 0.00 O ATOM 210 CB VAL A 50 -4.831 -1.583 -5.816 1.00 0.00 C ATOM 211 CG1 VAL A 50 -5.435 -2.723 -6.639 1.00 0.00 C ATOM 212 CG2 VAL A 50 -4.078 -2.072 -4.595 1.00 0.00 C ATOM 0 H VAL A 50 -2.619 -2.067 -7.080 1.00 0.00 H new ATOM 0 HA VAL A 50 -4.395 -0.627 -7.758 1.00 0.00 H new ATOM 0 HB VAL A 50 -5.646 -0.996 -5.393 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -5.992 -3.391 -5.982 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -6.107 -2.312 -7.392 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -4.637 -3.280 -7.130 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -4.716 -2.742 -4.018 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -3.182 -2.607 -4.910 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -3.794 -1.220 -3.977 1.00 0.00 H new ATOM 222 N CYS A 51 -3.472 1.191 -5.258 1.00 0.00 N ATOM 223 CA CYS A 51 -3.584 2.498 -4.617 1.00 0.00 C ATOM 224 C CYS A 51 -3.338 3.610 -5.640 1.00 0.00 C ATOM 225 O CYS A 51 -3.985 4.650 -5.611 1.00 0.00 O ATOM 226 CB CYS A 51 -2.626 2.571 -3.421 1.00 0.00 C ATOM 227 SG CYS A 51 -2.321 0.926 -2.713 1.00 0.00 S ATOM 0 H CYS A 51 -2.722 0.612 -4.881 1.00 0.00 H new ATOM 0 HA CYS A 51 -4.594 2.640 -4.233 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -1.681 3.014 -3.736 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -3.045 3.225 -2.657 1.00 0.00 H new ATOM 0 HG CYS A 51 -1.526 0.258 -3.495 1.00 0.00 H new ATOM 231 N LYS A 52 -2.407 3.364 -6.561 1.00 0.00 N ATOM 232 CA LYS A 52 -1.964 4.266 -7.619 1.00 0.00 C ATOM 233 C LYS A 52 -1.665 5.691 -7.112 1.00 0.00 C ATOM 234 O LYS A 52 -1.867 6.679 -7.814 1.00 0.00 O ATOM 235 CB LYS A 52 -2.953 4.184 -8.790 1.00 0.00 C ATOM 236 CG LYS A 52 -2.945 2.758 -9.377 1.00 0.00 C ATOM 237 CD LYS A 52 -3.976 2.581 -10.501 1.00 0.00 C ATOM 238 CE LYS A 52 -5.315 2.007 -10.014 1.00 0.00 C ATOM 239 NZ LYS A 52 -5.879 2.759 -8.875 1.00 0.00 N ATOM 0 H LYS A 52 -1.912 2.473 -6.588 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.993 3.941 -7.994 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.956 4.442 -8.450 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -2.681 4.906 -9.560 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.950 2.532 -9.761 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.151 2.040 -8.583 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -4.154 3.546 -10.976 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -3.562 1.921 -11.264 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -6.029 2.014 -10.837 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -5.175 0.966 -9.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -6.887 2.527 -8.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -5.373 2.501 -8.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -5.775 3.779 -9.047 1.00 0.00 H new ATOM 373 N CYS A 64 -4.585 2.239 3.223 1.00 0.00 N ATOM 374 CA CYS A 64 -5.454 2.537 2.075 1.00 0.00 C ATOM 375 C CYS A 64 -6.805 1.839 2.172 1.00 0.00 C ATOM 376 O CYS A 64 -7.754 2.170 1.474 1.00 0.00 O ATOM 377 CB CYS A 64 -4.802 2.068 0.776 1.00 0.00 C ATOM 378 SG CYS A 64 -4.365 0.334 0.790 1.00 0.00 S ATOM 0 HA CYS A 64 -5.601 3.617 2.082 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -5.483 2.257 -0.053 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -3.905 2.660 0.593 1.00 0.00 H new ATOM 0 HG CYS A 64 -3.673 0.070 1.858 1.00 0.00 H new ATOM 382 N SER A 65 -6.818 0.704 2.855 1.00 0.00 N ATOM 383 CA SER A 65 -7.954 -0.211 2.975 1.00 0.00 C ATOM 384 C SER A 65 -8.304 -0.962 1.676 1.00 0.00 C ATOM 385 O SER A 65 -8.928 -2.018 1.748 1.00 0.00 O ATOM 386 CB SER A 65 -9.196 0.507 3.517 1.00 0.00 C ATOM 387 OG SER A 65 -10.172 -0.458 3.867 1.00 0.00 O ATOM 0 H SER A 65 -5.999 0.376 3.367 1.00 0.00 H new ATOM 0 HA SER A 65 -7.628 -0.968 3.689 1.00 0.00 H new ATOM 0 HB2 SER A 65 -8.933 1.109 4.387 1.00 0.00 H new ATOM 0 HB3 SER A 65 -9.594 1.189 2.766 1.00 0.00 H new ATOM 0 HG SER A 65 -10.071 -1.248 3.295 1.00 0.00 H new ATOM 392 N CYS A 66 -7.922 -0.435 0.504 1.00 0.00 N ATOM 393 CA CYS A 66 -8.258 -0.933 -0.828 1.00 0.00 C ATOM 394 C CYS A 66 -7.654 -2.318 -1.045 1.00 0.00 C ATOM 395 O CYS A 66 -8.283 -3.230 -1.572 1.00 0.00 O ATOM 396 CB CYS A 66 -7.886 0.145 -1.875 1.00 0.00 C ATOM 397 SG CYS A 66 -6.309 -0.049 -2.783 1.00 0.00 S ATOM 0 H CYS A 66 -7.336 0.399 0.463 1.00 0.00 H new ATOM 0 HA CYS A 66 -9.330 -1.094 -0.943 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -8.691 0.190 -2.609 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -7.863 1.110 -1.368 1.00 0.00 H new ATOM 0 HG CYS A 66 -6.163 0.939 -3.616 1.00 0.00 H new ATOM 401 N CYS A 67 -6.432 -2.473 -0.542 1.00 0.00 N ATOM 402 CA CYS A 67 -5.774 -3.751 -0.382 1.00 0.00 C ATOM 403 C CYS A 67 -6.298 -4.589 0.790 1.00 0.00 C ATOM 404 O CYS A 67 -6.498 -5.800 0.676 1.00 0.00 O ATOM 405 CB CYS A 67 -4.286 -3.506 -0.182 1.00 0.00 C ATOM 406 SG CYS A 67 -3.555 -2.801 -1.619 1.00 0.00 S ATOM 0 H CYS A 67 -5.863 -1.687 -0.228 1.00 0.00 H new ATOM 0 HA CYS A 67 -5.983 -4.324 -1.285 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -4.136 -2.841 0.668 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -3.789 -4.446 0.057 1.00 0.00 H new ATOM 0 HG CYS A 67 -2.287 -2.605 -1.409 1.00 0.00 H new ATOM 410 N GLN A 68 -6.376 -3.951 1.954 1.00 0.00 N ATOM 411 CA GLN A 68 -6.698 -4.554 3.238 1.00 0.00 C ATOM 412 C GLN A 68 -8.071 -4.077 3.731 1.00 0.00 C ATOM 413 O GLN A 68 -8.180 -3.383 4.741 1.00 0.00 O ATOM 414 CB GLN A 68 -5.549 -4.262 4.219 1.00 0.00 C ATOM 415 CG GLN A 68 -5.093 -2.791 4.234 1.00 0.00 C ATOM 416 CD GLN A 68 -4.331 -2.378 5.490 1.00 0.00 C ATOM 417 OE1 GLN A 68 -4.467 -2.971 6.552 1.00 0.00 O ATOM 418 NE2 GLN A 68 -3.543 -1.319 5.391 1.00 0.00 N ATOM 0 H GLN A 68 -6.207 -2.948 2.028 1.00 0.00 H new ATOM 0 HA GLN A 68 -6.785 -5.637 3.148 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -5.863 -4.544 5.224 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -4.698 -4.892 3.963 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -4.460 -2.611 3.365 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -5.969 -2.151 4.129 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -3.444 -0.839 4.496 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -3.035 -0.983 6.209 1.00 0.00 H new