USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 71 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 -77:sc= -0.318 USER MOD Set 1.2: A 5 SER OG : rot -93:sc= -0.401 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.0318 X(o=-0.032,f=-0.17) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 24 N THR A 3 -2.114 -1.766 3.480 1.00 0.00 N ATOM 25 CA THR A 3 -3.064 -0.847 4.096 1.00 0.00 C ATOM 26 C THR A 3 -3.306 0.365 3.202 1.00 0.00 C ATOM 27 O THR A 3 -2.743 0.469 2.113 1.00 0.00 O ATOM 28 CB THR A 3 -2.553 -0.391 5.463 1.00 0.00 C ATOM 29 OG1 THR A 3 -1.395 0.413 5.322 1.00 0.00 O ATOM 30 CG2 THR A 3 -2.206 -1.540 6.384 1.00 0.00 C ATOM 0 HA THR A 3 -4.008 -1.375 4.227 1.00 0.00 H new ATOM 0 HB THR A 3 -3.373 0.173 5.906 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.621 -0.158 5.133 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.850 -1.148 7.337 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.092 -2.152 6.552 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.425 -2.149 5.928 1.00 0.00 H new ATOM 38 N LYS A 4 -4.147 1.281 3.671 1.00 0.00 N ATOM 39 CA LYS A 4 -4.462 2.487 2.916 1.00 0.00 C ATOM 40 C LYS A 4 -3.712 3.692 3.476 1.00 0.00 C ATOM 41 O LYS A 4 -4.201 4.821 3.419 1.00 0.00 O ATOM 42 CB LYS A 4 -5.969 2.752 2.942 1.00 0.00 C ATOM 43 CG LYS A 4 -6.722 2.087 1.801 1.00 0.00 C ATOM 44 CD LYS A 4 -8.201 2.438 1.830 1.00 0.00 C ATOM 45 CE LYS A 4 -8.876 2.113 0.508 1.00 0.00 C ATOM 46 NZ LYS A 4 -10.332 2.421 0.536 1.00 0.00 N ATOM 0 H LYS A 4 -4.622 1.211 4.571 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.145 2.332 1.885 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.376 2.399 3.890 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.141 3.828 2.902 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -6.292 2.399 0.849 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -6.602 1.006 1.866 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.691 1.889 2.634 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -8.320 3.499 2.049 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.400 2.681 -0.291 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -8.733 1.057 0.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -10.755 2.185 -0.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -10.791 1.860 1.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -10.469 3.433 0.730 1.00 0.00 H new ATOM 60 N SER A 5 -2.525 3.442 4.018 1.00 0.00 N ATOM 61 CA SER A 5 -1.707 4.506 4.591 1.00 0.00 C ATOM 62 C SER A 5 -1.026 5.320 3.495 1.00 0.00 C ATOM 63 O SER A 5 -0.990 4.910 2.335 1.00 0.00 O ATOM 64 CB SER A 5 -0.656 3.918 5.533 1.00 0.00 C ATOM 65 OG SER A 5 -0.242 2.634 5.099 1.00 0.00 O ATOM 0 H SER A 5 -2.108 2.513 4.073 1.00 0.00 H new ATOM 0 HA SER A 5 -2.362 5.169 5.156 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.206 4.584 5.582 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.064 3.850 6.541 1.00 0.00 H new ATOM 0 HG SER A 5 -0.786 1.948 5.540 1.00 0.00 H new ATOM 71 N ILE A 6 -0.488 6.476 3.872 1.00 0.00 N ATOM 72 CA ILE A 6 0.192 7.350 2.923 1.00 0.00 C ATOM 73 C ILE A 6 1.573 7.762 3.447 1.00 0.00 C ATOM 74 O ILE A 6 1.677 8.695 4.244 1.00 0.00 O ATOM 75 CB ILE A 6 -0.634 8.619 2.642 1.00 0.00 C ATOM 76 CG1 ILE A 6 -2.079 8.250 2.304 1.00 0.00 C ATOM 77 CG2 ILE A 6 -0.006 9.420 1.512 1.00 0.00 C ATOM 78 CD1 ILE A 6 -2.962 8.085 3.521 1.00 0.00 C ATOM 0 H ILE A 6 -0.510 6.829 4.829 1.00 0.00 H new ATOM 0 HA ILE A 6 0.309 6.786 1.997 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.639 9.238 3.539 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.501 9.022 1.661 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.084 7.322 1.733 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.601 10.314 1.325 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.007 9.710 1.791 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.027 8.811 0.609 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.972 7.824 3.205 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.564 7.293 4.155 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.988 9.020 4.081 1.00 0.00 H new ATOM 90 N PRO A 7 2.663 7.083 3.015 1.00 0.00 N ATOM 91 CA PRO A 7 2.614 5.958 2.063 1.00 0.00 C ATOM 92 C PRO A 7 1.926 4.726 2.654 1.00 0.00 C ATOM 93 O PRO A 7 1.739 4.637 3.867 1.00 0.00 O ATOM 94 CB PRO A 7 4.088 5.659 1.780 1.00 0.00 C ATOM 95 CG PRO A 7 4.814 6.170 2.974 1.00 0.00 C ATOM 96 CD PRO A 7 4.045 7.375 3.438 1.00 0.00 C ATOM 0 HA PRO A 7 2.039 6.208 1.172 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.256 4.591 1.642 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.425 6.155 0.870 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.862 5.412 3.756 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.841 6.435 2.723 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.116 7.505 4.518 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.420 8.291 2.981 1.00 0.00 H new ATOM 104 N PRO A 8 1.536 3.752 1.804 1.00 0.00 N ATOM 105 CA PRO A 8 0.868 2.530 2.266 1.00 0.00 C ATOM 106 C PRO A 8 1.803 1.624 3.059 1.00 0.00 C ATOM 107 O PRO A 8 3.023 1.787 3.022 1.00 0.00 O ATOM 108 CB PRO A 8 0.433 1.846 0.967 1.00 0.00 C ATOM 109 CG PRO A 8 1.382 2.351 -0.064 1.00 0.00 C ATOM 110 CD PRO A 8 1.713 3.761 0.336 1.00 0.00 C ATOM 0 HA PRO A 8 0.042 2.749 2.943 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.485 0.761 1.055 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.597 2.097 0.713 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.280 1.735 -0.103 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.932 2.322 -1.056 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.732 4.029 0.056 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.050 4.481 -0.144 1.00 0.00 H new ATOM 118 N GLN A 9 1.223 0.668 3.778 1.00 0.00 N ATOM 119 CA GLN A 9 2.003 -0.266 4.584 1.00 0.00 C ATOM 120 C GLN A 9 1.670 -1.709 4.215 1.00 0.00 C ATOM 121 O GLN A 9 0.539 -2.160 4.391 1.00 0.00 O ATOM 122 CB GLN A 9 1.739 -0.026 6.074 1.00 0.00 C ATOM 123 CG GLN A 9 2.865 0.717 6.779 1.00 0.00 C ATOM 124 CD GLN A 9 3.162 0.154 8.155 1.00 0.00 C ATOM 125 OE1 GLN A 9 3.354 -1.052 8.317 1.00 0.00 O ATOM 126 NE2 GLN A 9 3.202 1.026 9.155 1.00 0.00 N ATOM 0 H GLN A 9 0.215 0.519 3.819 1.00 0.00 H new ATOM 0 HA GLN A 9 3.060 -0.096 4.380 1.00 0.00 H new ATOM 0 HB2 GLN A 9 0.815 0.542 6.184 1.00 0.00 H new ATOM 0 HB3 GLN A 9 1.584 -0.986 6.566 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.766 0.668 6.168 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.599 1.770 6.871 1.00 0.00 H new ATOM 0 HE21 GLN A 9 3.037 2.016 8.975 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.398 0.706 10.103 1.00 0.00 H new ATOM 135 N CYS A 10 2.664 -2.428 3.704 1.00 0.00 N ATOM 136 CA CYS A 10 2.478 -3.821 3.313 1.00 0.00 C ATOM 137 C CYS A 10 3.169 -4.759 4.297 1.00 0.00 C ATOM 138 O CYS A 10 4.290 -4.500 4.732 1.00 0.00 O ATOM 139 CB CYS A 10 3.017 -4.058 1.902 1.00 0.00 C ATOM 140 SG CYS A 10 2.381 -2.890 0.657 1.00 0.00 S ATOM 0 H CYS A 10 3.607 -2.069 3.551 1.00 0.00 H new ATOM 0 HA CYS A 10 1.409 -4.033 3.324 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.105 -3.992 1.924 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.766 -5.073 1.594 1.00 0.00 H new ATOM 0 HG CYS A 10 2.896 -3.170 -0.503 1.00 0.00 H new ATOM 145 N TYR A 11 2.492 -5.849 4.642 1.00 0.00 N ATOM 146 CA TYR A 11 3.040 -6.827 5.574 1.00 0.00 C ATOM 147 C TYR A 11 3.485 -8.088 4.842 1.00 0.00 C ATOM 148 O TYR A 11 4.325 -8.828 5.396 1.00 0.00 O ATOM 149 CB TYR A 11 2.004 -7.179 6.643 1.00 0.00 C ATOM 150 CG TYR A 11 2.046 -6.268 7.849 1.00 0.00 C ATOM 151 CD1 TYR A 11 1.751 -4.915 7.734 1.00 0.00 C ATOM 152 CD2 TYR A 11 2.383 -6.760 9.105 1.00 0.00 C ATOM 153 CE1 TYR A 11 1.789 -4.080 8.832 1.00 0.00 C ATOM 154 CE2 TYR A 11 2.421 -5.930 10.209 1.00 0.00 C ATOM 155 CZ TYR A 11 2.124 -4.592 10.068 1.00 0.00 C ATOM 156 OH TYR A 11 2.162 -3.762 11.166 1.00 0.00 O ATOM 157 OXT TYR A 11 2.989 -8.326 3.720 1.00 0.00 O ATOM 0 H TYR A 11 1.562 -6.077 4.290 1.00 0.00 H new ATOM 0 HA TYR A 11 3.912 -6.384 6.056 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.009 -7.137 6.201 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.165 -8.207 6.969 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.487 -4.510 6.768 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.619 -7.808 9.220 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.558 -3.031 8.724 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.682 -6.328 11.178 1.00 0.00 H new ATOM 0 HH TYR A 11 2.414 -4.280 11.959 1.00 0.00 H new