USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 82 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 3 THR OG1 : rot 180:sc= 0.256 USER MOD Set 1.2: A 5 SER OG : rot 105:sc= -0.187 USER MOD Single : A 1 SER N :NH3+ -116:sc= 0.1 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.143 -8.219 2.462 1.00 0.00 N ATOM 2 CA SER A 1 -2.422 -7.018 1.633 1.00 0.00 C ATOM 3 C SER A 1 -1.783 -5.771 2.235 1.00 0.00 C ATOM 4 O SER A 1 -1.241 -5.811 3.340 1.00 0.00 O ATOM 5 CB SER A 1 -3.937 -6.837 1.529 1.00 0.00 C ATOM 6 OG SER A 1 -4.459 -6.226 2.695 1.00 0.00 O ATOM 0 H1 SER A 1 -1.569 -8.893 1.915 1.00 0.00 H new ATOM 0 H2 SER A 1 -1.624 -7.937 3.318 1.00 0.00 H new ATOM 0 H3 SER A 1 -3.040 -8.669 2.734 1.00 0.00 H new ATOM 0 HA SER A 1 -1.992 -7.161 0.642 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.174 -6.227 0.658 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.413 -7.806 1.379 1.00 0.00 H new ATOM 0 HG SER A 1 -5.429 -6.120 2.603 1.00 0.00 H new ATOM 14 N CYS A 2 -1.853 -4.665 1.502 1.00 0.00 N ATOM 15 CA CYS A 2 -1.282 -3.405 1.965 1.00 0.00 C ATOM 16 C CYS A 2 -2.373 -2.472 2.483 1.00 0.00 C ATOM 17 O CYS A 2 -3.486 -2.450 1.957 1.00 0.00 O ATOM 18 CB CYS A 2 -0.509 -2.724 0.833 1.00 0.00 C ATOM 19 SG CYS A 2 0.721 -3.798 0.023 1.00 0.00 S ATOM 0 H CYS A 2 -2.299 -4.615 0.586 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.596 -3.625 2.783 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.218 -2.372 0.084 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.002 -1.845 1.231 1.00 0.00 H new ATOM 24 N THR A 3 -2.046 -1.703 3.517 1.00 0.00 N ATOM 25 CA THR A 3 -3.000 -0.771 4.106 1.00 0.00 C ATOM 26 C THR A 3 -3.205 0.441 3.203 1.00 0.00 C ATOM 27 O THR A 3 -2.542 0.580 2.175 1.00 0.00 O ATOM 28 CB THR A 3 -2.518 -0.317 5.486 1.00 0.00 C ATOM 29 OG1 THR A 3 -1.347 0.471 5.374 1.00 0.00 O ATOM 30 CG2 THR A 3 -2.209 -1.468 6.418 1.00 0.00 C ATOM 0 H THR A 3 -1.129 -1.707 3.963 1.00 0.00 H new ATOM 0 HA THR A 3 -3.954 -1.287 4.214 1.00 0.00 H new ATOM 0 HB THR A 3 -3.342 0.259 5.906 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.056 0.753 6.266 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.873 -1.078 7.379 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.107 -2.069 6.564 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.425 -2.088 5.983 1.00 0.00 H new ATOM 38 N LYS A 4 -4.129 1.314 3.592 1.00 0.00 N ATOM 39 CA LYS A 4 -4.422 2.512 2.814 1.00 0.00 C ATOM 40 C LYS A 4 -3.722 3.733 3.407 1.00 0.00 C ATOM 41 O LYS A 4 -4.219 4.854 3.306 1.00 0.00 O ATOM 42 CB LYS A 4 -5.933 2.751 2.758 1.00 0.00 C ATOM 43 CG LYS A 4 -6.420 3.243 1.403 1.00 0.00 C ATOM 44 CD LYS A 4 -7.464 4.341 1.546 1.00 0.00 C ATOM 45 CE LYS A 4 -6.818 5.708 1.703 1.00 0.00 C ATOM 46 NZ LYS A 4 -7.562 6.763 0.961 1.00 0.00 N ATOM 0 H LYS A 4 -4.687 1.214 4.440 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.047 2.359 1.802 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.449 1.823 3.006 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.206 3.481 3.520 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.574 3.618 0.826 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -6.843 2.409 0.843 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.114 4.343 0.671 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -8.095 4.134 2.411 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.775 5.970 2.760 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.790 5.667 1.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.089 7.680 1.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.582 6.527 -0.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.536 6.820 1.322 1.00 0.00 H new ATOM 60 N SER A 5 -2.567 3.507 4.024 1.00 0.00 N ATOM 61 CA SER A 5 -1.802 4.590 4.631 1.00 0.00 C ATOM 62 C SER A 5 -1.046 5.383 3.568 1.00 0.00 C ATOM 63 O SER A 5 -0.908 4.937 2.429 1.00 0.00 O ATOM 64 CB SER A 5 -0.820 4.033 5.664 1.00 0.00 C ATOM 65 OG SER A 5 0.049 3.078 5.080 1.00 0.00 O ATOM 0 H SER A 5 -2.141 2.585 4.117 1.00 0.00 H new ATOM 0 HA SER A 5 -2.501 5.260 5.131 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.235 4.848 6.091 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.372 3.573 6.484 1.00 0.00 H new ATOM 0 HG SER A 5 0.937 3.475 4.958 1.00 0.00 H new ATOM 71 N ILE A 6 -0.561 6.561 3.949 1.00 0.00 N ATOM 72 CA ILE A 6 0.179 7.418 3.030 1.00 0.00 C ATOM 73 C ILE A 6 1.599 7.684 3.545 1.00 0.00 C ATOM 74 O ILE A 6 1.792 8.557 4.391 1.00 0.00 O ATOM 75 CB ILE A 6 -0.537 8.767 2.826 1.00 0.00 C ATOM 76 CG1 ILE A 6 -2.014 8.540 2.498 1.00 0.00 C ATOM 77 CG2 ILE A 6 0.139 9.565 1.721 1.00 0.00 C ATOM 78 CD1 ILE A 6 -2.919 8.597 3.711 1.00 0.00 C ATOM 0 H ILE A 6 -0.667 6.944 4.888 1.00 0.00 H new ATOM 0 HA ILE A 6 0.232 6.891 2.077 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.472 9.339 3.752 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.338 9.292 1.778 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.126 7.568 2.017 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.379 10.515 1.589 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.178 9.752 1.991 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.103 9.000 0.790 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.951 8.428 3.403 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.622 7.827 4.423 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.837 9.577 4.181 1.00 0.00 H new ATOM 90 N PRO A 7 2.621 6.943 3.054 1.00 0.00 N ATOM 91 CA PRO A 7 2.464 5.884 2.042 1.00 0.00 C ATOM 92 C PRO A 7 1.826 4.618 2.618 1.00 0.00 C ATOM 93 O PRO A 7 1.701 4.479 3.835 1.00 0.00 O ATOM 94 CB PRO A 7 3.900 5.602 1.602 1.00 0.00 C ATOM 95 CG PRO A 7 4.729 5.948 2.790 1.00 0.00 C ATOM 96 CD PRO A 7 4.030 7.097 3.464 1.00 0.00 C ATOM 0 HA PRO A 7 1.805 6.191 1.230 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.030 4.558 1.318 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.176 6.205 0.737 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.819 5.096 3.464 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.740 6.227 2.492 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.138 7.051 4.548 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.437 8.056 3.144 1.00 0.00 H new ATOM 104 N PRO A 8 1.411 3.669 1.751 1.00 0.00 N ATOM 105 CA PRO A 8 0.786 2.420 2.197 1.00 0.00 C ATOM 106 C PRO A 8 1.789 1.469 2.841 1.00 0.00 C ATOM 107 O PRO A 8 2.961 1.436 2.462 1.00 0.00 O ATOM 108 CB PRO A 8 0.233 1.818 0.905 1.00 0.00 C ATOM 109 CG PRO A 8 1.114 2.356 -0.168 1.00 0.00 C ATOM 110 CD PRO A 8 1.514 3.738 0.277 1.00 0.00 C ATOM 0 HA PRO A 8 0.028 2.594 2.960 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.261 0.729 0.932 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.806 2.106 0.746 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.990 1.722 -0.308 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.590 2.390 -1.123 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.526 3.986 -0.044 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.853 4.500 -0.136 1.00 0.00 H new ATOM 118 N GLN A 9 1.322 0.695 3.815 1.00 0.00 N ATOM 119 CA GLN A 9 2.175 -0.259 4.512 1.00 0.00 C ATOM 120 C GLN A 9 1.761 -1.692 4.191 1.00 0.00 C ATOM 121 O GLN A 9 0.609 -2.077 4.395 1.00 0.00 O ATOM 122 CB GLN A 9 2.115 -0.017 6.025 1.00 0.00 C ATOM 123 CG GLN A 9 3.333 0.711 6.572 1.00 0.00 C ATOM 124 CD GLN A 9 4.420 -0.239 7.034 1.00 0.00 C ATOM 125 OE1 GLN A 9 5.235 -0.704 6.238 1.00 0.00 O ATOM 126 NE2 GLN A 9 4.438 -0.532 8.330 1.00 0.00 N ATOM 0 H GLN A 9 0.355 0.710 4.140 1.00 0.00 H new ATOM 0 HA GLN A 9 3.200 -0.114 4.171 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.221 0.562 6.257 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.015 -0.975 6.535 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.734 1.370 5.802 1.00 0.00 H new ATOM 0 HG3 GLN A 9 3.030 1.344 7.406 1.00 0.00 H new ATOM 0 HE21 GLN A 9 3.743 -0.124 8.955 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.147 -1.165 8.700 1.00 0.00 H new ATOM 135 N CYS A 10 2.707 -2.479 3.688 1.00 0.00 N ATOM 136 CA CYS A 10 2.438 -3.869 3.341 1.00 0.00 C ATOM 137 C CYS A 10 3.019 -4.811 4.389 1.00 0.00 C ATOM 138 O CYS A 10 4.136 -4.612 4.868 1.00 0.00 O ATOM 139 CB CYS A 10 3.018 -4.197 1.965 1.00 0.00 C ATOM 140 SG CYS A 10 2.502 -3.050 0.648 1.00 0.00 S ATOM 0 H CYS A 10 3.665 -2.178 3.512 1.00 0.00 H new ATOM 0 HA CYS A 10 1.357 -4.007 3.312 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.106 -4.192 2.031 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.720 -5.208 1.689 1.00 0.00 H new ATOM 145 N TYR A 11 2.255 -5.839 4.742 1.00 0.00 N ATOM 146 CA TYR A 11 2.694 -6.813 5.733 1.00 0.00 C ATOM 147 C TYR A 11 3.241 -8.068 5.060 1.00 0.00 C ATOM 148 O TYR A 11 4.480 -8.199 4.972 1.00 0.00 O ATOM 149 CB TYR A 11 1.537 -7.179 6.665 1.00 0.00 C ATOM 150 CG TYR A 11 1.460 -6.315 7.903 1.00 0.00 C ATOM 151 CD1 TYR A 11 1.429 -4.929 7.807 1.00 0.00 C ATOM 152 CD2 TYR A 11 1.418 -6.885 9.170 1.00 0.00 C ATOM 153 CE1 TYR A 11 1.358 -4.136 8.936 1.00 0.00 C ATOM 154 CE2 TYR A 11 1.347 -6.099 10.305 1.00 0.00 C ATOM 155 CZ TYR A 11 1.317 -4.725 10.182 1.00 0.00 C ATOM 156 OH TYR A 11 1.247 -3.940 11.310 1.00 0.00 O ATOM 157 OXT TYR A 11 2.425 -8.910 4.629 1.00 0.00 O ATOM 0 H TYR A 11 1.328 -6.019 4.356 1.00 0.00 H new ATOM 0 HA TYR A 11 3.495 -6.362 6.320 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.599 -7.097 6.116 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.640 -8.222 6.966 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.461 -4.464 6.833 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.441 -7.960 9.269 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.335 -3.060 8.843 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.315 -6.558 11.282 1.00 0.00 H new ATOM 0 HH TYR A 11 1.225 -4.512 12.106 1.00 0.00 H new TER 167 TYR A 11