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 Single : A 1 SER N :NH3+ 150:sc= 0.155 (180deg=0.00933) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0803 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 156:sc= -0.395 (180deg=-1.28) USER MOD Single : A 5 SER OG : rot 80:sc= 0.0208 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 -0.980 -7.982 1.470 1.00 0.00 N ATOM 2 CA SER A 1 -1.885 -6.828 1.220 1.00 0.00 C ATOM 3 C SER A 1 -1.414 -5.585 1.969 1.00 0.00 C ATOM 4 O SER A 1 -0.952 -5.672 3.106 1.00 0.00 O ATOM 5 CB SER A 1 -3.297 -7.211 1.669 1.00 0.00 C ATOM 6 OG SER A 1 -3.628 -8.523 1.248 1.00 0.00 O ATOM 0 H1 SER A 1 -1.522 -8.867 1.412 1.00 0.00 H new ATOM 0 H2 SER A 1 -0.224 -7.992 0.755 1.00 0.00 H new ATOM 0 H3 SER A 1 -0.560 -7.895 2.417 1.00 0.00 H new ATOM 0 HA SER A 1 -1.879 -6.592 0.156 1.00 0.00 H new ATOM 0 HB2 SER A 1 -3.367 -7.146 2.755 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.017 -6.502 1.260 1.00 0.00 H new ATOM 0 HG SER A 1 -4.534 -8.744 1.549 1.00 0.00 H new ATOM 14 N CYS A 2 -1.532 -4.431 1.322 1.00 0.00 N ATOM 15 CA CYS A 2 -1.116 -3.171 1.926 1.00 0.00 C ATOM 16 C CYS A 2 -2.322 -2.391 2.444 1.00 0.00 C ATOM 17 O CYS A 2 -3.403 -2.440 1.858 1.00 0.00 O ATOM 18 CB CYS A 2 -0.345 -2.323 0.912 1.00 0.00 C ATOM 19 SG CYS A 2 1.454 -2.616 0.914 1.00 0.00 S ATOM 0 H CYS A 2 -1.912 -4.342 0.380 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.463 -3.400 2.768 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.734 -2.525 -0.086 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.531 -1.269 1.119 1.00 0.00 H new ATOM 24 N THR A 3 -2.126 -1.674 3.546 1.00 0.00 N ATOM 25 CA THR A 3 -3.196 -0.884 4.143 1.00 0.00 C ATOM 26 C THR A 3 -3.426 0.404 3.358 1.00 0.00 C ATOM 27 O THR A 3 -2.710 0.694 2.401 1.00 0.00 O ATOM 28 CB THR A 3 -2.861 -0.554 5.599 1.00 0.00 C ATOM 29 OG1 THR A 3 -1.624 0.130 5.687 1.00 0.00 O ATOM 30 CG2 THR A 3 -2.773 -1.777 6.485 1.00 0.00 C ATOM 0 H THR A 3 -1.237 -1.624 4.043 1.00 0.00 H new ATOM 0 HA THR A 3 -4.111 -1.475 4.111 1.00 0.00 H new ATOM 0 HB THR A 3 -3.683 0.070 5.949 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.429 0.333 6.626 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.533 -1.472 7.503 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.729 -2.300 6.479 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.994 -2.441 6.112 1.00 0.00 H new ATOM 38 N LYS A 4 -4.428 1.171 3.773 1.00 0.00 N ATOM 39 CA LYS A 4 -4.752 2.428 3.108 1.00 0.00 C ATOM 40 C LYS A 4 -4.085 3.605 3.818 1.00 0.00 C ATOM 41 O LYS A 4 -4.757 4.484 4.359 1.00 0.00 O ATOM 42 CB LYS A 4 -6.270 2.627 3.063 1.00 0.00 C ATOM 43 CG LYS A 4 -6.733 3.521 1.924 1.00 0.00 C ATOM 44 CD LYS A 4 -8.148 4.025 2.152 1.00 0.00 C ATOM 45 CE LYS A 4 -9.177 3.098 1.524 1.00 0.00 C ATOM 46 NZ LYS A 4 -9.135 1.736 2.122 1.00 0.00 N ATOM 0 H LYS A 4 -5.029 0.945 4.565 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.371 2.384 2.088 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.753 1.654 2.970 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.600 3.057 4.009 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -6.055 4.369 1.827 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -6.689 2.968 0.985 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.337 4.109 3.222 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -8.252 5.025 1.730 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.173 3.521 1.653 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -8.997 3.029 0.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -10.056 1.271 1.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -8.395 1.174 1.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.925 1.809 3.138 1.00 0.00 H new ATOM 60 N SER A 5 -2.756 3.615 3.810 1.00 0.00 N ATOM 61 CA SER A 5 -1.995 4.681 4.452 1.00 0.00 C ATOM 62 C SER A 5 -1.146 5.432 3.431 1.00 0.00 C ATOM 63 O SER A 5 -0.970 4.979 2.300 1.00 0.00 O ATOM 64 CB SER A 5 -1.101 4.107 5.553 1.00 0.00 C ATOM 65 OG SER A 5 0.066 3.517 5.009 1.00 0.00 O ATOM 0 H SER A 5 -2.184 2.897 3.366 1.00 0.00 H new ATOM 0 HA SER A 5 -2.702 5.381 4.897 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.821 4.899 6.248 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.656 3.363 6.124 1.00 0.00 H new ATOM 0 HG SER A 5 0.721 4.216 4.804 1.00 0.00 H new ATOM 71 N ILE A 6 -0.623 6.584 3.838 1.00 0.00 N ATOM 72 CA ILE A 6 0.205 7.402 2.961 1.00 0.00 C ATOM 73 C ILE A 6 1.554 7.725 3.617 1.00 0.00 C ATOM 74 O ILE A 6 1.620 8.589 4.492 1.00 0.00 O ATOM 75 CB ILE A 6 -0.501 8.725 2.603 1.00 0.00 C ATOM 76 CG1 ILE A 6 -1.930 8.453 2.129 1.00 0.00 C ATOM 77 CG2 ILE A 6 0.284 9.473 1.537 1.00 0.00 C ATOM 78 CD1 ILE A 6 -2.000 7.653 0.846 1.00 0.00 C ATOM 0 H ILE A 6 -0.759 6.972 4.771 1.00 0.00 H new ATOM 0 HA ILE A 6 0.372 6.824 2.052 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.547 9.349 3.496 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.468 7.917 2.911 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.443 9.404 1.983 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.227 10.405 1.295 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.284 9.694 1.910 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.359 8.857 0.641 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.043 7.498 0.570 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.491 8.197 0.050 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.516 6.687 0.993 1.00 0.00 H new ATOM 90 N PRO A 7 2.659 7.047 3.218 1.00 0.00 N ATOM 91 CA PRO A 7 2.662 6.002 2.179 1.00 0.00 C ATOM 92 C PRO A 7 2.081 4.679 2.680 1.00 0.00 C ATOM 93 O PRO A 7 2.102 4.403 3.880 1.00 0.00 O ATOM 94 CB PRO A 7 4.145 5.841 1.854 1.00 0.00 C ATOM 95 CG PRO A 7 4.843 6.194 3.119 1.00 0.00 C ATOM 96 CD PRO A 7 4.010 7.266 3.770 1.00 0.00 C ATOM 0 HA PRO A 7 2.046 6.275 1.322 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.375 4.822 1.545 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.446 6.498 1.038 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.936 5.324 3.769 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.853 6.552 2.920 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.018 7.174 4.856 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.383 8.262 3.532 1.00 0.00 H new ATOM 104 N PRO A 8 1.552 3.835 1.769 1.00 0.00 N ATOM 105 CA PRO A 8 0.972 2.541 2.143 1.00 0.00 C ATOM 106 C PRO A 8 2.038 1.521 2.530 1.00 0.00 C ATOM 107 O PRO A 8 3.148 1.538 1.999 1.00 0.00 O ATOM 108 CB PRO A 8 0.247 2.100 0.871 1.00 0.00 C ATOM 109 CG PRO A 8 0.999 2.752 -0.235 1.00 0.00 C ATOM 110 CD PRO A 8 1.479 4.070 0.310 1.00 0.00 C ATOM 0 HA PRO A 8 0.323 2.619 3.015 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.252 1.015 0.768 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.797 2.415 0.880 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.838 2.133 -0.554 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.361 2.899 -1.107 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.450 4.344 -0.101 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.790 4.879 0.068 1.00 0.00 H new ATOM 118 N GLN A 9 1.693 0.633 3.456 1.00 0.00 N ATOM 119 CA GLN A 9 2.623 -0.394 3.913 1.00 0.00 C ATOM 120 C GLN A 9 1.949 -1.761 3.955 1.00 0.00 C ATOM 121 O GLN A 9 0.749 -1.867 4.213 1.00 0.00 O ATOM 122 CB GLN A 9 3.167 -0.039 5.299 1.00 0.00 C ATOM 123 CG GLN A 9 4.638 -0.378 5.479 1.00 0.00 C ATOM 124 CD GLN A 9 5.370 0.641 6.332 1.00 0.00 C ATOM 125 OE1 GLN A 9 5.124 0.755 7.533 1.00 0.00 O ATOM 126 NE2 GLN A 9 6.275 1.389 5.713 1.00 0.00 N ATOM 0 H GLN A 9 0.777 0.603 3.905 1.00 0.00 H new ATOM 0 HA GLN A 9 3.450 -0.439 3.205 1.00 0.00 H new ATOM 0 HB2 GLN A 9 3.024 1.027 5.474 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.586 -0.567 6.055 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.727 -1.362 5.939 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.116 -0.438 4.501 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.447 1.261 4.716 1.00 0.00 H new ATOM 0 HE22 GLN A 9 6.799 2.092 6.235 1.00 0.00 H new ATOM 135 N CYS A 10 2.729 -2.807 3.702 1.00 0.00 N ATOM 136 CA CYS A 10 2.208 -4.169 3.716 1.00 0.00 C ATOM 137 C CYS A 10 2.666 -4.910 4.968 1.00 0.00 C ATOM 138 O CYS A 10 3.811 -4.775 5.397 1.00 0.00 O ATOM 139 CB CYS A 10 2.659 -4.927 2.468 1.00 0.00 C ATOM 140 SG CYS A 10 1.614 -4.638 1.003 1.00 0.00 S ATOM 0 H CYS A 10 3.723 -2.738 3.485 1.00 0.00 H new ATOM 0 HA CYS A 10 1.119 -4.114 3.722 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.684 -4.640 2.232 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.670 -5.994 2.688 1.00 0.00 H new ATOM 145 N TYR A 11 1.764 -5.692 5.547 1.00 0.00 N ATOM 146 CA TYR A 11 2.075 -6.453 6.751 1.00 0.00 C ATOM 147 C TYR A 11 2.362 -7.913 6.412 1.00 0.00 C ATOM 148 O TYR A 11 2.868 -8.635 7.297 1.00 0.00 O ATOM 149 CB TYR A 11 0.917 -6.365 7.747 1.00 0.00 C ATOM 150 CG TYR A 11 0.986 -5.153 8.650 1.00 0.00 C ATOM 151 CD1 TYR A 11 1.324 -3.904 8.144 1.00 0.00 C ATOM 152 CD2 TYR A 11 0.715 -5.259 10.008 1.00 0.00 C ATOM 153 CE1 TYR A 11 1.389 -2.794 8.966 1.00 0.00 C ATOM 154 CE2 TYR A 11 0.778 -4.155 10.836 1.00 0.00 C ATOM 155 CZ TYR A 11 1.115 -2.926 10.311 1.00 0.00 C ATOM 156 OH TYR A 11 1.179 -1.824 11.133 1.00 0.00 O ATOM 157 OXT TYR A 11 2.077 -8.321 5.267 1.00 0.00 O ATOM 0 H TYR A 11 0.812 -5.816 5.203 1.00 0.00 H new ATOM 0 HA TYR A 11 2.968 -6.022 7.204 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.024 -6.345 7.197 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.908 -7.265 8.361 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.540 -3.798 7.091 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.451 -6.220 10.423 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.653 -1.830 8.557 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.564 -4.254 11.890 1.00 0.00 H new ATOM 0 HH TYR A 11 0.957 -2.087 12.051 1.00 0.00 H new TER 167 TYR A 11