USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 107 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 6 CYS SG : rot -22:sc= -9.59! USER MOD Set 1.2: A 8 CYS SG : rot 106:sc= -1.1! USER MOD Set 1.3: A 17 CYS SG : rot -105:sc= -2.62! USER MOD Set 1.4: A 18 HIS : no HD1:sc= -5.98! C(o=-19!,f=-28!) USER MOD Single : A 10 SER OG : rot 89:sc= -4.13! USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -155:sc= -0.034 (180deg=-0.823) USER MOD Single : A 16 GLN : amide:sc= -0.462 X(o=-0.46,f=-0.02) USER MOD ----------------------------------------------------------------- ATOM 48 N ASP A 4 0.635 -4.260 -2.182 1.00 0.00 N ATOM 49 CA ASP A 4 1.381 -3.531 -1.126 1.00 0.00 C ATOM 50 C ASP A 4 2.846 -3.447 -1.536 1.00 0.00 C ATOM 51 O ASP A 4 3.708 -4.019 -0.899 1.00 0.00 O ATOM 52 CB ASP A 4 1.217 -4.369 0.126 1.00 0.00 C ATOM 53 CG ASP A 4 -0.048 -3.947 0.864 1.00 0.00 C ATOM 54 OD1 ASP A 4 -0.774 -3.121 0.336 1.00 0.00 O ATOM 55 OD2 ASP A 4 -0.266 -4.456 1.948 1.00 0.00 O ATOM 0 HA ASP A 4 1.021 -2.515 -0.967 1.00 0.00 H new ATOM 0 HB2 ASP A 4 1.161 -5.425 -0.137 1.00 0.00 H new ATOM 0 HB3 ASP A 4 2.085 -4.247 0.773 1.00 0.00 H new ATOM 60 N PRO A 5 3.074 -2.744 -2.611 1.00 0.00 N ATOM 61 CA PRO A 5 4.450 -2.590 -3.143 1.00 0.00 C ATOM 62 C PRO A 5 5.358 -1.908 -2.114 1.00 0.00 C ATOM 63 O PRO A 5 5.698 -2.503 -1.111 1.00 0.00 O ATOM 64 CB PRO A 5 4.244 -1.741 -4.400 1.00 0.00 C ATOM 65 CG PRO A 5 2.956 -1.025 -4.151 1.00 0.00 C ATOM 66 CD PRO A 5 2.092 -2.016 -3.428 1.00 0.00 C ATOM 0 HA PRO A 5 4.946 -3.535 -3.364 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.067 -1.041 -4.547 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.189 -2.361 -5.295 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.113 -0.128 -3.552 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.494 -0.707 -5.086 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.335 -1.526 -2.815 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.566 -2.676 -4.117 1.00 0.00 H new ATOM 74 N CYS A 6 5.755 -0.677 -2.351 1.00 0.00 N ATOM 75 CA CYS A 6 6.643 0.036 -1.392 1.00 0.00 C ATOM 76 C CYS A 6 7.625 -0.978 -0.763 1.00 0.00 C ATOM 77 O CYS A 6 7.954 -1.956 -1.406 1.00 0.00 O ATOM 78 CB CYS A 6 5.664 0.685 -0.406 1.00 0.00 C ATOM 79 SG CYS A 6 4.876 -0.565 0.624 1.00 0.00 S ATOM 0 H CYS A 6 5.496 -0.137 -3.177 1.00 0.00 H new ATOM 0 HA CYS A 6 7.287 0.800 -1.828 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.194 1.400 0.223 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.905 1.243 -0.954 1.00 0.00 H new ATOM 0 HG CYS A 6 4.943 -1.720 0.032 1.00 0.00 H new ATOM 84 N PRO A 7 8.081 -0.750 0.442 1.00 0.00 N ATOM 85 CA PRO A 7 9.020 -1.684 1.062 1.00 0.00 C ATOM 86 C PRO A 7 8.227 -2.648 1.921 1.00 0.00 C ATOM 87 O PRO A 7 8.732 -3.226 2.864 1.00 0.00 O ATOM 88 CB PRO A 7 9.876 -0.782 1.928 1.00 0.00 C ATOM 89 CG PRO A 7 9.015 0.401 2.235 1.00 0.00 C ATOM 90 CD PRO A 7 7.796 0.341 1.349 1.00 0.00 C ATOM 0 HA PRO A 7 9.611 -2.272 0.359 1.00 0.00 H new ATOM 0 HB2 PRO A 7 10.185 -1.291 2.841 1.00 0.00 H new ATOM 0 HB3 PRO A 7 10.785 -0.482 1.406 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.722 0.395 3.285 1.00 0.00 H new ATOM 0 HG3 PRO A 7 9.565 1.326 2.062 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.891 0.155 1.927 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.645 1.278 0.813 1.00 0.00 H new ATOM 98 N CYS A 8 6.970 -2.805 1.617 1.00 0.00 N ATOM 99 CA CYS A 8 6.142 -3.706 2.441 1.00 0.00 C ATOM 100 C CYS A 8 5.948 -5.057 1.745 1.00 0.00 C ATOM 101 O CYS A 8 6.210 -6.098 2.313 1.00 0.00 O ATOM 102 CB CYS A 8 4.800 -2.998 2.620 1.00 0.00 C ATOM 103 SG CYS A 8 5.038 -1.500 3.609 1.00 0.00 S ATOM 0 H CYS A 8 6.490 -2.351 0.840 1.00 0.00 H new ATOM 0 HA CYS A 8 6.617 -3.912 3.400 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.379 -2.742 1.648 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.089 -3.662 3.111 1.00 0.00 H new ATOM 0 HG CYS A 8 4.973 -0.456 2.838 1.00 0.00 H new ATOM 108 N GLY A 9 5.483 -5.049 0.522 1.00 0.00 N ATOM 109 CA GLY A 9 5.268 -6.341 -0.193 1.00 0.00 C ATOM 110 C GLY A 9 4.227 -7.167 0.558 1.00 0.00 C ATOM 111 O GLY A 9 4.558 -8.048 1.327 1.00 0.00 O ATOM 0 H GLY A 9 5.245 -4.211 -0.008 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.933 -6.154 -1.213 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.206 -6.892 -0.261 1.00 0.00 H new ATOM 115 N SER A 10 2.971 -6.881 0.358 1.00 0.00 N ATOM 116 CA SER A 10 1.925 -7.637 1.073 1.00 0.00 C ATOM 117 C SER A 10 0.551 -7.408 0.430 1.00 0.00 C ATOM 118 O SER A 10 0.404 -7.451 -0.782 1.00 0.00 O ATOM 119 CB SER A 10 1.975 -7.063 2.478 1.00 0.00 C ATOM 120 OG SER A 10 1.665 -5.677 2.432 1.00 0.00 O ATOM 0 H SER A 10 2.631 -6.154 -0.272 1.00 0.00 H new ATOM 0 HA SER A 10 2.084 -8.715 1.051 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.266 -7.584 3.121 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.965 -7.212 2.909 1.00 0.00 H new ATOM 0 HG SER A 10 0.696 -5.555 2.517 1.00 0.00 H new ATOM 126 N GLY A 11 -0.451 -7.158 1.229 1.00 0.00 N ATOM 127 CA GLY A 11 -1.817 -6.944 0.670 1.00 0.00 C ATOM 128 C GLY A 11 -2.391 -5.568 1.058 1.00 0.00 C ATOM 129 O GLY A 11 -2.591 -4.721 0.210 1.00 0.00 O ATOM 0 H GLY A 11 -0.383 -7.093 2.245 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.781 -7.029 -0.416 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.483 -7.729 1.029 1.00 0.00 H new ATOM 133 N LYS A 12 -2.698 -5.345 2.314 1.00 0.00 N ATOM 134 CA LYS A 12 -3.304 -4.029 2.704 1.00 0.00 C ATOM 135 C LYS A 12 -2.319 -3.133 3.458 1.00 0.00 C ATOM 136 O LYS A 12 -2.518 -1.940 3.566 1.00 0.00 O ATOM 137 CB LYS A 12 -4.493 -4.392 3.595 1.00 0.00 C ATOM 138 CG LYS A 12 -5.735 -4.604 2.724 1.00 0.00 C ATOM 139 CD LYS A 12 -6.546 -5.783 3.264 1.00 0.00 C ATOM 140 CE LYS A 12 -5.704 -7.060 3.194 1.00 0.00 C ATOM 141 NZ LYS A 12 -6.659 -8.169 3.478 1.00 0.00 N ATOM 0 H LYS A 12 -2.558 -6.006 3.078 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.596 -3.457 1.823 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.274 -5.297 4.162 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.674 -3.598 4.320 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.346 -3.701 2.719 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.440 -4.795 1.692 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.847 -5.589 4.294 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.460 -5.906 2.683 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.245 -7.176 2.212 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.895 -7.040 3.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.154 -9.078 3.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.075 -8.036 4.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.414 -8.168 2.763 1.00 0.00 H new ATOM 155 N LYS A 13 -1.265 -3.692 3.969 1.00 0.00 N ATOM 156 CA LYS A 13 -0.255 -2.873 4.705 1.00 0.00 C ATOM 157 C LYS A 13 -0.076 -1.523 4.030 1.00 0.00 C ATOM 158 O LYS A 13 -0.388 -0.483 4.578 1.00 0.00 O ATOM 159 CB LYS A 13 1.035 -3.694 4.631 1.00 0.00 C ATOM 160 CG LYS A 13 2.215 -2.856 5.127 1.00 0.00 C ATOM 161 CD LYS A 13 2.349 -3.009 6.644 1.00 0.00 C ATOM 162 CE LYS A 13 3.205 -1.871 7.203 1.00 0.00 C ATOM 163 NZ LYS A 13 2.246 -0.995 7.931 1.00 0.00 N ATOM 0 H LYS A 13 -1.053 -4.688 3.911 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.552 -2.668 5.734 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.938 -4.595 5.236 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.213 -4.017 3.605 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.134 -3.176 4.636 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.064 -1.808 4.869 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.363 -2.998 7.109 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.803 -3.970 6.884 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.979 -2.250 7.870 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.710 -1.327 6.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.757 -0.189 8.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.524 -0.645 7.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.786 -1.539 8.689 1.00 0.00 H new ATOM 177 N TYR A 14 0.415 -1.547 2.842 1.00 0.00 N ATOM 178 CA TYR A 14 0.625 -0.291 2.077 1.00 0.00 C ATOM 179 C TYR A 14 -0.532 0.678 2.300 1.00 0.00 C ATOM 180 O TYR A 14 -0.330 1.820 2.663 1.00 0.00 O ATOM 181 CB TYR A 14 0.663 -0.750 0.633 1.00 0.00 C ATOM 182 CG TYR A 14 1.134 0.386 -0.247 1.00 0.00 C ATOM 183 CD1 TYR A 14 0.392 1.574 -0.326 1.00 0.00 C ATOM 184 CD2 TYR A 14 2.321 0.257 -0.975 1.00 0.00 C ATOM 185 CE1 TYR A 14 0.840 2.625 -1.132 1.00 0.00 C ATOM 186 CE2 TYR A 14 2.766 1.309 -1.781 1.00 0.00 C ATOM 187 CZ TYR A 14 2.025 2.494 -1.860 1.00 0.00 C ATOM 188 OH TYR A 14 2.466 3.531 -2.654 1.00 0.00 O ATOM 0 H TYR A 14 0.689 -2.398 2.350 1.00 0.00 H new ATOM 0 HA TYR A 14 1.529 0.239 2.378 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.331 -1.605 0.530 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.327 -1.080 0.319 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.525 1.677 0.235 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.894 -0.656 -0.915 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.269 3.540 -1.192 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.682 1.207 -2.343 1.00 0.00 H new ATOM 0 HH TYR A 14 3.306 3.275 -3.090 1.00 0.00 H new ATOM 198 N LYS A 15 -1.745 0.246 2.093 1.00 0.00 N ATOM 199 CA LYS A 15 -2.889 1.174 2.309 1.00 0.00 C ATOM 200 C LYS A 15 -2.703 1.884 3.648 1.00 0.00 C ATOM 201 O LYS A 15 -2.824 3.088 3.752 1.00 0.00 O ATOM 202 CB LYS A 15 -4.141 0.292 2.328 1.00 0.00 C ATOM 203 CG LYS A 15 -4.816 0.331 0.954 1.00 0.00 C ATOM 204 CD LYS A 15 -6.304 0.660 1.114 1.00 0.00 C ATOM 205 CE LYS A 15 -6.968 0.704 -0.265 1.00 0.00 C ATOM 206 NZ LYS A 15 -6.389 1.901 -0.936 1.00 0.00 N ATOM 0 H LYS A 15 -1.991 -0.696 1.788 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.965 1.938 1.535 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.873 -0.733 2.584 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.833 0.641 3.095 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.335 1.079 0.324 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.699 -0.630 0.454 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.788 -0.090 1.739 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.423 1.619 1.618 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.761 -0.204 -0.831 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.051 0.786 -0.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.051 2.248 -1.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.223 2.648 -0.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.488 1.644 -1.387 1.00 0.00 H new ATOM 220 N GLN A 16 -2.388 1.134 4.668 1.00 0.00 N ATOM 221 CA GLN A 16 -2.174 1.734 6.017 1.00 0.00 C ATOM 222 C GLN A 16 -0.800 2.409 6.083 1.00 0.00 C ATOM 223 O GLN A 16 -0.514 3.172 6.984 1.00 0.00 O ATOM 224 CB GLN A 16 -2.226 0.546 6.985 1.00 0.00 C ATOM 225 CG GLN A 16 -3.456 -0.326 6.693 1.00 0.00 C ATOM 226 CD GLN A 16 -4.721 0.406 7.146 1.00 0.00 C ATOM 227 OE1 GLN A 16 -5.698 0.459 6.425 1.00 0.00 O ATOM 228 NE2 GLN A 16 -4.746 0.975 8.321 1.00 0.00 N ATOM 0 H GLN A 16 -2.268 0.122 4.625 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.917 2.495 6.255 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -1.318 -0.050 6.889 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.263 0.907 8.013 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.513 -0.547 5.627 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.370 -1.280 7.212 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -3.926 0.931 8.927 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.585 1.464 8.633 1.00 0.00 H new ATOM 237 N CYS A 17 0.055 2.120 5.140 1.00 0.00 N ATOM 238 CA CYS A 17 1.418 2.727 5.149 1.00 0.00 C ATOM 239 C CYS A 17 1.532 3.836 4.096 1.00 0.00 C ATOM 240 O CYS A 17 1.671 5.000 4.418 1.00 0.00 O ATOM 241 CB CYS A 17 2.359 1.562 4.810 1.00 0.00 C ATOM 242 SG CYS A 17 3.980 2.196 4.306 1.00 0.00 S ATOM 0 H CYS A 17 -0.132 1.488 4.361 1.00 0.00 H new ATOM 0 HA CYS A 17 1.655 3.191 6.107 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.469 0.909 5.676 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.930 0.960 4.009 1.00 0.00 H new ATOM 0 HG CYS A 17 4.104 2.094 3.016 1.00 0.00 H new ATOM 247 N HIS A 18 1.507 3.480 2.840 1.00 0.00 N ATOM 248 CA HIS A 18 1.648 4.508 1.768 1.00 0.00 C ATOM 249 C HIS A 18 0.325 4.748 1.027 1.00 0.00 C ATOM 250 O HIS A 18 0.298 5.409 0.008 1.00 0.00 O ATOM 251 CB HIS A 18 2.680 3.922 0.808 1.00 0.00 C ATOM 252 CG HIS A 18 4.028 3.872 1.468 1.00 0.00 C ATOM 253 ND1 HIS A 18 4.755 2.699 1.547 1.00 0.00 N ATOM 254 CD2 HIS A 18 4.804 4.836 2.057 1.00 0.00 C ATOM 255 CE1 HIS A 18 5.916 2.979 2.156 1.00 0.00 C ATOM 256 NE2 HIS A 18 5.999 4.271 2.491 1.00 0.00 N ATOM 0 H HIS A 18 1.395 2.522 2.509 1.00 0.00 H new ATOM 0 HA HIS A 18 1.943 5.472 2.182 1.00 0.00 H new ATOM 0 HB2 HIS A 18 2.378 2.920 0.504 1.00 0.00 H new ATOM 0 HB3 HIS A 18 2.732 4.527 -0.097 1.00 0.00 H new ATOM 0 HD2 HIS A 18 4.530 5.875 2.167 1.00 0.00 H new ATOM 0 HE1 HIS A 18 6.689 2.251 2.352 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.772 4.741 2.963 1.00 0.00 H new ATOM 264 N GLY A 19 -0.768 4.216 1.504 1.00 0.00 N ATOM 265 CA GLY A 19 -2.055 4.430 0.781 1.00 0.00 C ATOM 266 C GLY A 19 -2.827 5.601 1.390 1.00 0.00 C ATOM 267 O GLY A 19 -3.749 6.120 0.790 1.00 0.00 O ATOM 0 H GLY A 19 -0.827 3.650 2.351 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.858 4.626 -0.273 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.660 3.525 0.829 1.00 0.00 H new