USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=6 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 120:sc= -0.0786 USER MOD Set 1.2: A 5 SER OG : rot 80:sc= 0.983 USER MOD Single : A 1 SER N :NH3+ -132:sc= 0.414 (180deg=0.0102) USER MOD Single : A 1 SER OG : rot 180:sc= 0.152 USER MOD Single : A 4 LYS NZ :NH3+ 171:sc= -0.206 (180deg=-0.257) USER MOD Single : A 9 GLN : amide:sc= -0.0282 K(o=-0.028,f=-0.6) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -1.248 -7.968 2.893 1.00 0.00 N ATOM 2 CA SER A 1 -2.047 -6.887 2.259 1.00 0.00 C ATOM 3 C SER A 1 -1.446 -5.516 2.546 1.00 0.00 C ATOM 4 O SER A 1 -0.693 -5.346 3.504 1.00 0.00 O ATOM 5 CB SER A 1 -3.477 -6.960 2.797 1.00 0.00 C ATOM 6 OG SER A 1 -3.495 -7.415 4.139 1.00 0.00 O ATOM 0 H1 SER A 1 -1.069 -8.721 2.198 1.00 0.00 H new ATOM 0 H2 SER A 1 -0.342 -7.581 3.225 1.00 0.00 H new ATOM 0 H3 SER A 1 -1.774 -8.360 3.700 1.00 0.00 H new ATOM 0 HA SER A 1 -2.044 -7.026 1.178 1.00 0.00 H new ATOM 0 HB2 SER A 1 -3.942 -5.976 2.737 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.069 -7.631 2.174 1.00 0.00 H new ATOM 0 HG SER A 1 -4.420 -7.451 4.460 1.00 0.00 H new ATOM 14 N CYS A 2 -1.784 -4.540 1.710 1.00 0.00 N ATOM 15 CA CYS A 2 -1.277 -3.183 1.875 1.00 0.00 C ATOM 16 C CYS A 2 -2.338 -2.275 2.486 1.00 0.00 C ATOM 17 O CYS A 2 -3.410 -2.082 1.913 1.00 0.00 O ATOM 18 CB CYS A 2 -0.820 -2.620 0.528 1.00 0.00 C ATOM 19 SG CYS A 2 0.540 -3.556 -0.246 1.00 0.00 S ATOM 0 H CYS A 2 -2.407 -4.664 0.912 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.425 -3.221 2.553 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.670 -2.604 -0.154 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.503 -1.586 0.667 1.00 0.00 H new ATOM 24 N THR A 3 -2.031 -1.720 3.653 1.00 0.00 N ATOM 25 CA THR A 3 -2.956 -0.831 4.345 1.00 0.00 C ATOM 26 C THR A 3 -3.281 0.390 3.490 1.00 0.00 C ATOM 27 O THR A 3 -2.568 0.698 2.536 1.00 0.00 O ATOM 28 CB THR A 3 -2.365 -0.387 5.684 1.00 0.00 C ATOM 29 OG1 THR A 3 -1.189 0.378 5.484 1.00 0.00 O ATOM 30 CG2 THR A 3 -2.011 -1.543 6.595 1.00 0.00 C ATOM 0 H THR A 3 -1.147 -1.870 4.140 1.00 0.00 H new ATOM 0 HA THR A 3 -3.879 -1.381 4.528 1.00 0.00 H new ATOM 0 HB THR A 3 -3.145 0.205 6.162 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.312 1.272 5.866 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.597 -1.158 7.527 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.907 -2.125 6.809 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.273 -2.179 6.106 1.00 0.00 H new ATOM 38 N LYS A 4 -4.361 1.080 3.840 1.00 0.00 N ATOM 39 CA LYS A 4 -4.781 2.267 3.105 1.00 0.00 C ATOM 40 C LYS A 4 -4.174 3.527 3.718 1.00 0.00 C ATOM 41 O LYS A 4 -4.885 4.385 4.244 1.00 0.00 O ATOM 42 CB LYS A 4 -6.308 2.368 3.091 1.00 0.00 C ATOM 43 CG LYS A 4 -6.831 3.572 2.326 1.00 0.00 C ATOM 44 CD LYS A 4 -8.300 3.413 1.972 1.00 0.00 C ATOM 45 CE LYS A 4 -8.480 2.923 0.544 1.00 0.00 C ATOM 46 NZ LYS A 4 -7.798 1.620 0.316 1.00 0.00 N ATOM 0 H LYS A 4 -4.961 0.838 4.628 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.424 2.179 2.079 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.720 1.461 2.649 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.670 2.415 4.118 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -6.696 4.472 2.926 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -6.249 3.706 1.414 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.767 2.709 2.661 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -8.811 4.368 2.097 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -9.543 2.820 0.327 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -8.084 3.666 -0.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.068 1.245 -0.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.768 1.757 0.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.081 0.946 1.055 1.00 0.00 H new ATOM 60 N SER A 5 -2.850 3.631 3.649 1.00 0.00 N ATOM 61 CA SER A 5 -2.145 4.783 4.197 1.00 0.00 C ATOM 62 C SER A 5 -1.128 5.327 3.199 1.00 0.00 C ATOM 63 O SER A 5 -0.809 4.675 2.205 1.00 0.00 O ATOM 64 CB SER A 5 -1.443 4.404 5.503 1.00 0.00 C ATOM 65 OG SER A 5 -0.304 3.600 5.256 1.00 0.00 O ATOM 0 H SER A 5 -2.245 2.931 3.219 1.00 0.00 H new ATOM 0 HA SER A 5 -2.879 5.563 4.399 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.145 5.308 6.035 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.137 3.867 6.150 1.00 0.00 H new ATOM 0 HG SER A 5 0.447 4.170 4.988 1.00 0.00 H new ATOM 71 N ILE A 6 -0.624 6.525 3.472 1.00 0.00 N ATOM 72 CA ILE A 6 0.357 7.160 2.602 1.00 0.00 C ATOM 73 C ILE A 6 1.560 7.666 3.409 1.00 0.00 C ATOM 74 O ILE A 6 1.437 8.641 4.150 1.00 0.00 O ATOM 75 CB ILE A 6 -0.262 8.346 1.837 1.00 0.00 C ATOM 76 CG1 ILE A 6 -1.572 7.923 1.171 1.00 0.00 C ATOM 77 CG2 ILE A 6 0.716 8.880 0.801 1.00 0.00 C ATOM 78 CD1 ILE A 6 -2.796 8.198 2.015 1.00 0.00 C ATOM 0 H ILE A 6 -0.880 7.077 4.291 1.00 0.00 H new ATOM 0 HA ILE A 6 0.688 6.405 1.889 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.477 9.143 2.548 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -1.672 8.446 0.220 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.528 6.857 0.946 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.263 9.717 0.270 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.626 9.216 1.299 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.961 8.090 0.091 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.688 7.873 1.479 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.719 7.653 2.956 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.865 9.267 2.219 1.00 0.00 H new ATOM 90 N PRO A 7 2.749 7.024 3.291 1.00 0.00 N ATOM 91 CA PRO A 7 2.978 5.851 2.426 1.00 0.00 C ATOM 92 C PRO A 7 2.204 4.619 2.898 1.00 0.00 C ATOM 93 O PRO A 7 1.963 4.455 4.094 1.00 0.00 O ATOM 94 CB PRO A 7 4.485 5.608 2.538 1.00 0.00 C ATOM 95 CG PRO A 7 4.874 6.222 3.837 1.00 0.00 C ATOM 96 CD PRO A 7 3.975 7.412 4.013 1.00 0.00 C ATOM 0 HA PRO A 7 2.637 6.029 1.406 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.716 4.543 2.519 1.00 0.00 H new ATOM 0 HB3 PRO A 7 5.022 6.066 1.707 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.750 5.514 4.657 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.922 6.521 3.830 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.775 7.612 5.066 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.418 8.316 3.595 1.00 0.00 H new ATOM 104 N PRO A 8 1.802 3.731 1.965 1.00 0.00 N ATOM 105 CA PRO A 8 1.055 2.517 2.310 1.00 0.00 C ATOM 106 C PRO A 8 1.926 1.484 3.017 1.00 0.00 C ATOM 107 O PRO A 8 3.131 1.405 2.775 1.00 0.00 O ATOM 108 CB PRO A 8 0.591 1.985 0.952 1.00 0.00 C ATOM 109 CG PRO A 8 1.599 2.497 -0.017 1.00 0.00 C ATOM 110 CD PRO A 8 2.040 3.834 0.509 1.00 0.00 C ATOM 0 HA PRO A 8 0.239 2.724 3.002 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.552 0.896 0.945 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.410 2.341 0.708 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.443 1.813 -0.099 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.168 2.593 -1.014 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.090 4.026 0.287 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.467 4.648 0.066 1.00 0.00 H new ATOM 118 N GLN A 9 1.311 0.695 3.891 1.00 0.00 N ATOM 119 CA GLN A 9 2.033 -0.332 4.635 1.00 0.00 C ATOM 120 C GLN A 9 1.668 -1.725 4.132 1.00 0.00 C ATOM 121 O GLN A 9 0.530 -2.169 4.277 1.00 0.00 O ATOM 122 CB GLN A 9 1.728 -0.224 6.131 1.00 0.00 C ATOM 123 CG GLN A 9 1.725 1.204 6.653 1.00 0.00 C ATOM 124 CD GLN A 9 1.792 1.271 8.167 1.00 0.00 C ATOM 125 OE1 GLN A 9 2.541 0.528 8.799 1.00 0.00 O ATOM 126 NE2 GLN A 9 1.006 2.165 8.754 1.00 0.00 N ATOM 0 H GLN A 9 0.314 0.746 4.102 1.00 0.00 H new ATOM 0 HA GLN A 9 3.100 -0.173 4.477 1.00 0.00 H new ATOM 0 HB2 GLN A 9 0.756 -0.675 6.328 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.466 -0.803 6.686 1.00 0.00 H new ATOM 0 HG2 GLN A 9 2.573 1.743 6.231 1.00 0.00 H new ATOM 0 HG3 GLN A 9 0.823 1.711 6.310 1.00 0.00 H new ATOM 0 HE21 GLN A 9 0.401 2.761 8.189 1.00 0.00 H new ATOM 0 HE22 GLN A 9 1.007 2.256 9.770 1.00 0.00 H new ATOM 135 N CYS A 10 2.643 -2.410 3.541 1.00 0.00 N ATOM 136 CA CYS A 10 2.424 -3.753 3.019 1.00 0.00 C ATOM 137 C CYS A 10 3.107 -4.795 3.897 1.00 0.00 C ATOM 138 O CYS A 10 4.195 -4.564 4.423 1.00 0.00 O ATOM 139 CB CYS A 10 2.944 -3.855 1.584 1.00 0.00 C ATOM 140 SG CYS A 10 2.216 -2.637 0.441 1.00 0.00 S ATOM 0 H CYS A 10 3.591 -2.057 3.412 1.00 0.00 H new ATOM 0 HA CYS A 10 1.352 -3.949 3.023 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.027 -3.729 1.591 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.743 -4.857 1.206 1.00 0.00 H new ATOM 145 N TYR A 11 2.459 -5.946 4.052 1.00 0.00 N ATOM 146 CA TYR A 11 3.001 -7.025 4.868 1.00 0.00 C ATOM 147 C TYR A 11 2.692 -8.384 4.248 1.00 0.00 C ATOM 148 O TYR A 11 1.502 -8.651 3.974 1.00 0.00 O ATOM 149 CB TYR A 11 2.428 -6.957 6.285 1.00 0.00 C ATOM 150 CG TYR A 11 3.030 -5.858 7.133 1.00 0.00 C ATOM 151 CD1 TYR A 11 4.284 -6.011 7.712 1.00 0.00 C ATOM 152 CD2 TYR A 11 2.344 -4.672 7.357 1.00 0.00 C ATOM 153 CE1 TYR A 11 4.836 -5.012 8.490 1.00 0.00 C ATOM 154 CE2 TYR A 11 2.890 -3.667 8.134 1.00 0.00 C ATOM 155 CZ TYR A 11 4.137 -3.842 8.697 1.00 0.00 C ATOM 156 OH TYR A 11 4.684 -2.845 9.472 1.00 0.00 O ATOM 157 OXT TYR A 11 3.641 -9.168 4.039 1.00 0.00 O ATOM 0 H TYR A 11 1.558 -6.154 3.623 1.00 0.00 H new ATOM 0 HA TYR A 11 4.083 -6.904 4.914 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.350 -6.808 6.225 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.590 -7.915 6.779 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.836 -6.925 7.551 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.368 -4.532 6.917 1.00 0.00 H new ATOM 0 HE1 TYR A 11 5.811 -5.147 8.934 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.343 -2.750 8.299 1.00 0.00 H new ATOM 0 HH TYR A 11 4.064 -2.088 9.517 1.00 0.00 H new TER 167 TYR A 11