USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 83 hydrogens (2 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 1 GLY N :NH3+ 179:sc= 1.25 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot -110:sc= 1.04 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.497 0.036 -2.713 1.00 0.00 N ATOM 2 CA GLY A 1 -6.794 1.009 -3.583 1.00 0.00 C ATOM 3 C GLY A 1 -5.728 0.331 -4.410 1.00 0.00 C ATOM 4 O GLY A 1 -5.945 -0.766 -4.914 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.212 0.532 -2.144 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.962 -0.684 -3.302 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.811 -0.424 -2.081 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.512 1.498 -4.241 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.342 1.788 -2.970 1.00 0.00 H new ATOM 10 N CYS A 2 -4.574 0.969 -4.533 1.00 0.00 N ATOM 11 CA CYS A 2 -3.468 0.406 -5.294 1.00 0.00 C ATOM 12 C CYS A 2 -2.599 -0.455 -4.391 1.00 0.00 C ATOM 13 O CYS A 2 -2.815 -1.659 -4.274 1.00 0.00 O ATOM 14 CB CYS A 2 -2.645 1.528 -5.932 1.00 0.00 C ATOM 15 SG CYS A 2 -3.090 3.191 -5.331 1.00 0.00 S ATOM 0 H CYS A 2 -4.378 1.879 -4.115 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.865 -0.224 -6.090 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.588 1.350 -5.734 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.777 1.494 -7.013 1.00 0.00 H new ATOM 20 N CYS A 3 -1.635 0.168 -3.729 1.00 0.00 N ATOM 21 CA CYS A 3 -0.746 -0.544 -2.818 1.00 0.00 C ATOM 22 C CYS A 3 -1.408 -0.802 -1.476 1.00 0.00 C ATOM 23 O CYS A 3 -0.831 -0.551 -0.425 1.00 0.00 O ATOM 24 CB CYS A 3 0.556 0.227 -2.613 1.00 0.00 C ATOM 25 SG CYS A 3 1.832 -0.093 -3.868 1.00 0.00 S ATOM 0 H CYS A 3 -1.447 1.168 -3.805 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.521 -1.506 -3.278 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.333 1.294 -2.604 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.960 -0.022 -1.632 1.00 0.00 H new ATOM 30 N SER A 4 -2.610 -1.332 -1.528 1.00 0.00 N ATOM 31 CA SER A 4 -3.356 -1.661 -0.330 1.00 0.00 C ATOM 32 C SER A 4 -2.832 -2.965 0.262 1.00 0.00 C ATOM 33 O SER A 4 -3.030 -3.261 1.439 1.00 0.00 O ATOM 34 CB SER A 4 -4.844 -1.768 -0.659 1.00 0.00 C ATOM 35 OG SER A 4 -5.343 -0.523 -1.125 1.00 0.00 O ATOM 0 H SER A 4 -3.098 -1.547 -2.398 1.00 0.00 H new ATOM 0 HA SER A 4 -3.225 -0.871 0.410 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.000 -2.535 -1.417 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.397 -2.079 0.228 1.00 0.00 H new ATOM 0 HG SER A 4 -5.943 -0.138 -0.452 1.00 0.00 H new ATOM 41 N THR A 5 -2.156 -3.732 -0.574 1.00 0.00 N ATOM 42 CA THR A 5 -1.584 -4.998 -0.169 1.00 0.00 C ATOM 43 C THR A 5 -0.071 -4.863 0.011 1.00 0.00 C ATOM 44 O THR A 5 0.625 -4.367 -0.877 1.00 0.00 O ATOM 45 CB THR A 5 -1.895 -6.081 -1.220 1.00 0.00 C ATOM 46 OG1 THR A 5 -3.310 -6.126 -1.453 1.00 0.00 O ATOM 47 CG2 THR A 5 -1.409 -7.451 -0.770 1.00 0.00 C ATOM 0 H THR A 5 -1.990 -3.493 -1.552 1.00 0.00 H new ATOM 0 HA THR A 5 -2.026 -5.292 0.783 1.00 0.00 H new ATOM 0 HB THR A 5 -1.370 -5.823 -2.140 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.510 -6.813 -2.123 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.645 -8.190 -1.535 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.331 -7.421 -0.614 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.903 -7.724 0.163 1.00 0.00 H new ATOM 55 N PRO A 6 0.454 -5.294 1.169 1.00 0.00 N ATOM 56 CA PRO A 6 1.888 -5.222 1.467 1.00 0.00 C ATOM 57 C PRO A 6 2.696 -6.204 0.616 1.00 0.00 C ATOM 58 O PRO A 6 2.132 -7.107 0.000 1.00 0.00 O ATOM 59 CB PRO A 6 1.963 -5.603 2.949 1.00 0.00 C ATOM 60 CG PRO A 6 0.749 -6.428 3.194 1.00 0.00 C ATOM 61 CD PRO A 6 -0.314 -5.882 2.284 1.00 0.00 C ATOM 0 HA PRO A 6 2.307 -4.240 1.250 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.872 -6.163 3.167 1.00 0.00 H new ATOM 0 HB3 PRO A 6 1.974 -4.718 3.585 1.00 0.00 H new ATOM 0 HG2 PRO A 6 0.942 -7.479 2.981 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.439 -6.366 4.237 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.987 -6.666 1.938 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.927 -5.134 2.787 1.00 0.00 H new ATOM 69 N PRO A 7 4.030 -6.039 0.555 1.00 0.00 N ATOM 70 CA PRO A 7 4.767 -5.001 1.253 1.00 0.00 C ATOM 71 C PRO A 7 5.143 -3.817 0.358 1.00 0.00 C ATOM 72 O PRO A 7 6.279 -3.708 -0.102 1.00 0.00 O ATOM 73 CB PRO A 7 6.023 -5.762 1.685 1.00 0.00 C ATOM 74 CG PRO A 7 6.205 -6.851 0.657 1.00 0.00 C ATOM 75 CD PRO A 7 4.955 -6.882 -0.198 1.00 0.00 C ATOM 0 HA PRO A 7 4.191 -4.549 2.060 1.00 0.00 H new ATOM 0 HB2 PRO A 7 6.890 -5.103 1.717 1.00 0.00 H new ATOM 0 HB3 PRO A 7 5.904 -6.181 2.684 1.00 0.00 H new ATOM 0 HG2 PRO A 7 7.085 -6.656 0.043 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.362 -7.814 1.142 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.139 -6.489 -1.198 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.572 -7.895 -0.319 1.00 0.00 H new ATOM 83 N CYS A 8 4.196 -2.923 0.123 1.00 0.00 N ATOM 84 CA CYS A 8 4.462 -1.753 -0.700 1.00 0.00 C ATOM 85 C CYS A 8 4.984 -0.622 0.161 1.00 0.00 C ATOM 86 O CYS A 8 4.853 -0.637 1.385 1.00 0.00 O ATOM 87 CB CYS A 8 3.219 -1.294 -1.452 1.00 0.00 C ATOM 88 SG CYS A 8 3.546 -0.082 -2.779 1.00 0.00 S ATOM 0 H CYS A 8 3.245 -2.983 0.486 1.00 0.00 H new ATOM 0 HA CYS A 8 5.214 -2.034 -1.437 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.729 -2.166 -1.885 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.520 -0.856 -0.740 1.00 0.00 H new ATOM 93 N ALA A 9 5.576 0.348 -0.497 1.00 0.00 N ATOM 94 CA ALA A 9 6.142 1.509 0.173 1.00 0.00 C ATOM 95 C ALA A 9 5.048 2.472 0.608 1.00 0.00 C ATOM 96 O ALA A 9 5.171 3.160 1.619 1.00 0.00 O ATOM 97 CB ALA A 9 7.136 2.213 -0.739 1.00 0.00 C ATOM 0 H ALA A 9 5.682 0.360 -1.511 1.00 0.00 H new ATOM 0 HA ALA A 9 6.666 1.166 1.065 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.551 3.080 -0.225 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.941 1.526 -1.000 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.629 2.539 -1.647 1.00 0.00 H new ATOM 103 N VAL A 10 3.972 2.517 -0.165 1.00 0.00 N ATOM 104 CA VAL A 10 2.858 3.402 0.144 1.00 0.00 C ATOM 105 C VAL A 10 1.574 2.607 0.307 1.00 0.00 C ATOM 106 O VAL A 10 0.746 2.550 -0.601 1.00 0.00 O ATOM 107 CB VAL A 10 2.638 4.478 -0.942 1.00 0.00 C ATOM 108 CG1 VAL A 10 1.737 5.588 -0.421 1.00 0.00 C ATOM 109 CG2 VAL A 10 3.962 5.045 -1.434 1.00 0.00 C ATOM 0 H VAL A 10 3.847 1.954 -1.006 1.00 0.00 H new ATOM 0 HA VAL A 10 3.115 3.904 1.077 1.00 0.00 H new ATOM 0 HB VAL A 10 2.145 4.002 -1.790 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.594 6.336 -1.200 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.771 5.170 -0.138 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.200 6.054 0.449 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.773 5.800 -2.198 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.496 5.499 -0.599 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.566 4.243 -1.858 1.00 0.00 H new ATOM 119 N LEU A 11 1.421 1.990 1.468 1.00 0.00 N ATOM 120 CA LEU A 11 0.241 1.190 1.765 1.00 0.00 C ATOM 121 C LEU A 11 -1.027 2.039 1.676 1.00 0.00 C ATOM 122 O LEU A 11 -2.099 1.548 1.319 1.00 0.00 O ATOM 123 CB LEU A 11 0.359 0.559 3.154 1.00 0.00 C ATOM 124 CG LEU A 11 1.530 -0.413 3.326 1.00 0.00 C ATOM 125 CD1 LEU A 11 1.571 -0.950 4.747 1.00 0.00 C ATOM 126 CD2 LEU A 11 1.423 -1.556 2.327 1.00 0.00 C ATOM 0 H LEU A 11 2.103 2.028 2.225 1.00 0.00 H new ATOM 0 HA LEU A 11 0.174 0.394 1.023 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.456 1.356 3.891 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.568 0.030 3.376 1.00 0.00 H new ATOM 0 HG LEU A 11 2.458 0.126 3.135 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.409 -1.639 4.852 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.693 -0.122 5.445 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.641 -1.475 4.965 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.263 -2.238 2.463 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.489 -2.094 2.489 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.441 -1.156 1.313 1.00 0.00 H new ATOM 138 N TYR A 12 -0.893 3.324 1.982 1.00 0.00 N ATOM 139 CA TYR A 12 -2.019 4.244 1.922 1.00 0.00 C ATOM 140 C TYR A 12 -2.163 4.803 0.510 1.00 0.00 C ATOM 141 O TYR A 12 -2.171 6.013 0.289 1.00 0.00 O ATOM 142 CB TYR A 12 -1.846 5.374 2.945 1.00 0.00 C ATOM 143 CG TYR A 12 -3.087 6.219 3.144 1.00 0.00 C ATOM 144 CD1 TYR A 12 -4.334 5.630 3.316 1.00 0.00 C ATOM 145 CD2 TYR A 12 -3.011 7.607 3.157 1.00 0.00 C ATOM 146 CE1 TYR A 12 -5.467 6.399 3.497 1.00 0.00 C ATOM 147 CE2 TYR A 12 -4.141 8.383 3.337 1.00 0.00 C ATOM 148 CZ TYR A 12 -5.366 7.773 3.506 1.00 0.00 C ATOM 149 OH TYR A 12 -6.493 8.542 3.686 1.00 0.00 O ATOM 0 H TYR A 12 -0.014 3.751 2.274 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.931 3.702 2.172 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.555 4.942 3.903 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.027 6.018 2.624 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.419 4.553 3.308 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -2.053 8.087 3.024 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -6.428 5.925 3.631 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -4.065 9.460 3.345 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.248 9.491 3.668 1.00 0.00 H new ATOM 159 N CYS A 13 -2.265 3.900 -0.442 1.00 0.00 N ATOM 160 CA CYS A 13 -2.403 4.271 -1.841 1.00 0.00 C ATOM 161 C CYS A 13 -3.864 4.181 -2.268 1.00 0.00 C ATOM 162 O CYS A 13 -4.415 3.085 -2.419 1.00 0.00 O ATOM 163 CB CYS A 13 -1.530 3.364 -2.712 1.00 0.00 C ATOM 164 SG CYS A 13 -1.391 3.881 -4.458 1.00 0.00 S ATOM 0 H CYS A 13 -2.255 2.894 -0.274 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.070 5.301 -1.970 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.530 3.322 -2.280 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.935 2.353 -2.678 1.00 0.00 H new HETATM 169 N NH2 A 14 -4.495 5.331 -2.449 1.00 0.00 N TER 172 NH2 A 14