USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=3 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0146 USER MOD Single : A 5 THR OG1 : rot -120:sc= -1.83! USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.739 6.987 3.057 1.00 0.00 N ATOM 2 CA GLY A 1 4.066 6.397 1.874 1.00 0.00 C ATOM 3 C GLY A 1 3.340 5.112 2.203 1.00 0.00 C ATOM 4 O GLY A 1 3.911 4.209 2.819 1.00 0.00 O ATOM 0 H1 GLY A 1 5.222 7.865 2.780 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.032 7.197 3.790 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.436 6.312 3.432 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.357 7.117 1.466 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.806 6.204 1.097 1.00 0.00 H new ATOM 10 N CYS A 2 2.089 5.009 1.767 1.00 0.00 N ATOM 11 CA CYS A 2 1.298 3.807 1.995 1.00 0.00 C ATOM 12 C CYS A 2 0.974 3.126 0.666 1.00 0.00 C ATOM 13 O CYS A 2 0.748 1.920 0.609 1.00 0.00 O ATOM 14 CB CYS A 2 0.006 4.150 2.741 1.00 0.00 C ATOM 15 SG CYS A 2 -0.510 2.900 3.963 1.00 0.00 S ATOM 0 H CYS A 2 1.602 5.744 1.254 1.00 0.00 H new ATOM 0 HA CYS A 2 1.882 3.120 2.608 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.137 5.105 3.249 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.795 4.283 2.014 1.00 0.00 H new ATOM 20 N CYS A 3 1.011 3.897 -0.412 1.00 0.00 N ATOM 21 CA CYS A 3 0.778 3.359 -1.743 1.00 0.00 C ATOM 22 C CYS A 3 2.052 2.728 -2.284 1.00 0.00 C ATOM 23 O CYS A 3 2.012 1.842 -3.135 1.00 0.00 O ATOM 24 CB CYS A 3 0.294 4.466 -2.685 1.00 0.00 C ATOM 25 SG CYS A 3 -0.149 3.890 -4.359 1.00 0.00 S ATOM 0 H CYS A 3 1.201 4.899 -0.390 1.00 0.00 H new ATOM 0 HA CYS A 3 0.006 2.592 -1.680 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.574 4.952 -2.239 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.075 5.222 -2.769 1.00 0.00 H new ATOM 30 N SER A 4 3.184 3.164 -1.745 1.00 0.00 N ATOM 31 CA SER A 4 4.482 2.643 -2.152 1.00 0.00 C ATOM 32 C SER A 4 4.839 1.359 -1.399 1.00 0.00 C ATOM 33 O SER A 4 6.010 0.996 -1.298 1.00 0.00 O ATOM 34 CB SER A 4 5.555 3.704 -1.916 1.00 0.00 C ATOM 35 OG SER A 4 5.468 4.232 -0.598 1.00 0.00 O ATOM 0 H SER A 4 3.228 3.881 -1.021 1.00 0.00 H new ATOM 0 HA SER A 4 4.431 2.398 -3.213 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.542 3.269 -2.073 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.442 4.509 -2.642 1.00 0.00 H new ATOM 0 HG SER A 4 6.166 4.908 -0.470 1.00 0.00 H new ATOM 41 N THR A 5 3.830 0.668 -0.884 1.00 0.00 N ATOM 42 CA THR A 5 4.056 -0.580 -0.174 1.00 0.00 C ATOM 43 C THR A 5 2.871 -1.527 -0.360 1.00 0.00 C ATOM 44 O THR A 5 1.726 -1.170 -0.069 1.00 0.00 O ATOM 45 CB THR A 5 4.328 -0.314 1.317 1.00 0.00 C ATOM 46 OG1 THR A 5 4.380 -1.527 2.048 1.00 0.00 O ATOM 47 CG2 THR A 5 3.303 0.583 1.983 1.00 0.00 C ATOM 0 H THR A 5 2.852 0.951 -0.945 1.00 0.00 H new ATOM 0 HA THR A 5 4.939 -1.062 -0.594 1.00 0.00 H new ATOM 0 HB THR A 5 5.289 0.201 1.333 1.00 0.00 H new ATOM 0 HG1 THR A 5 3.687 -1.521 2.741 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.567 0.721 3.032 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.287 1.551 1.483 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.317 0.123 1.914 1.00 0.00 H new ATOM 55 N PRO A 6 3.130 -2.704 -0.969 1.00 0.00 N ATOM 56 CA PRO A 6 2.103 -3.697 -1.308 1.00 0.00 C ATOM 57 C PRO A 6 1.067 -3.965 -0.198 1.00 0.00 C ATOM 58 O PRO A 6 -0.126 -3.986 -0.487 1.00 0.00 O ATOM 59 CB PRO A 6 2.902 -4.973 -1.628 1.00 0.00 C ATOM 60 CG PRO A 6 4.354 -4.616 -1.515 1.00 0.00 C ATOM 61 CD PRO A 6 4.447 -3.115 -1.469 1.00 0.00 C ATOM 0 HA PRO A 6 1.494 -3.333 -2.136 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.646 -5.774 -0.934 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.670 -5.333 -2.630 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.788 -5.055 -0.617 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.913 -5.009 -2.364 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.248 -2.783 -0.809 1.00 0.00 H new ATOM 0 HD3 PRO A 6 4.651 -2.695 -2.454 1.00 0.00 H new ATOM 69 N PRO A 7 1.478 -4.224 1.076 1.00 0.00 N ATOM 70 CA PRO A 7 0.525 -4.540 2.162 1.00 0.00 C ATOM 71 C PRO A 7 -0.542 -3.464 2.376 1.00 0.00 C ATOM 72 O PRO A 7 -1.660 -3.763 2.792 1.00 0.00 O ATOM 73 CB PRO A 7 1.419 -4.650 3.400 1.00 0.00 C ATOM 74 CG PRO A 7 2.758 -5.012 2.865 1.00 0.00 C ATOM 75 CD PRO A 7 2.876 -4.292 1.555 1.00 0.00 C ATOM 0 HA PRO A 7 -0.042 -5.442 1.933 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.453 -3.709 3.949 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.049 -5.409 4.090 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.549 -4.710 3.551 1.00 0.00 H new ATOM 0 HG3 PRO A 7 2.848 -6.090 2.730 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.307 -3.299 1.680 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.515 -4.831 0.856 1.00 0.00 H new ATOM 83 N CYS A 8 -0.215 -2.222 2.051 1.00 0.00 N ATOM 84 CA CYS A 8 -1.176 -1.133 2.173 1.00 0.00 C ATOM 85 C CYS A 8 -1.810 -0.850 0.821 1.00 0.00 C ATOM 86 O CYS A 8 -2.931 -0.350 0.734 1.00 0.00 O ATOM 87 CB CYS A 8 -0.495 0.121 2.725 1.00 0.00 C ATOM 88 SG CYS A 8 -1.597 1.563 2.889 1.00 0.00 S ATOM 0 H CYS A 8 0.702 -1.943 1.703 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.959 -1.428 2.871 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.071 -0.110 3.702 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.336 0.386 2.072 1.00 0.00 H new ATOM 93 N ALA A 9 -1.133 -1.286 -0.229 1.00 0.00 N ATOM 94 CA ALA A 9 -1.658 -1.175 -1.580 1.00 0.00 C ATOM 95 C ALA A 9 -2.811 -2.151 -1.794 1.00 0.00 C ATOM 96 O ALA A 9 -3.622 -1.975 -2.705 1.00 0.00 O ATOM 97 CB ALA A 9 -0.554 -1.420 -2.588 1.00 0.00 C ATOM 0 H ALA A 9 -0.213 -1.723 -0.170 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.043 -0.165 -1.722 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.957 -1.335 -3.597 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.236 -0.682 -2.449 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.145 -2.420 -2.444 1.00 0.00 H new ATOM 103 N VAL A 10 -2.918 -3.138 -0.905 1.00 0.00 N ATOM 104 CA VAL A 10 -4.024 -4.086 -0.937 1.00 0.00 C ATOM 105 C VAL A 10 -5.332 -3.372 -0.621 1.00 0.00 C ATOM 106 O VAL A 10 -6.358 -3.629 -1.251 1.00 0.00 O ATOM 107 CB VAL A 10 -3.810 -5.242 0.069 1.00 0.00 C ATOM 108 CG1 VAL A 10 -4.960 -6.236 0.019 1.00 0.00 C ATOM 109 CG2 VAL A 10 -2.492 -5.953 -0.200 1.00 0.00 C ATOM 0 H VAL A 10 -2.248 -3.300 -0.153 1.00 0.00 H new ATOM 0 HA VAL A 10 -4.068 -4.510 -1.940 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.777 -4.808 1.068 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.781 -7.036 0.737 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.892 -5.728 0.268 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -5.033 -6.658 -0.984 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.362 -6.762 0.519 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.499 -6.363 -1.210 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.670 -5.244 -0.102 1.00 0.00 H new ATOM 119 N LEU A 11 -5.262 -2.415 0.300 1.00 0.00 N ATOM 120 CA LEU A 11 -6.413 -1.589 0.643 1.00 0.00 C ATOM 121 C LEU A 11 -6.909 -0.853 -0.591 1.00 0.00 C ATOM 122 O LEU A 11 -7.960 -1.156 -1.156 1.00 0.00 O ATOM 123 CB LEU A 11 -6.026 -0.565 1.706 1.00 0.00 C ATOM 124 CG LEU A 11 -5.522 -1.184 2.989 1.00 0.00 C ATOM 125 CD1 LEU A 11 -4.730 -0.177 3.804 1.00 0.00 C ATOM 126 CD2 LEU A 11 -6.674 -1.735 3.810 1.00 0.00 C ATOM 0 H LEU A 11 -4.415 -2.193 0.824 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.201 -2.236 1.028 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.255 0.092 1.302 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.891 0.059 1.929 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.860 -2.008 2.724 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.379 -0.648 4.722 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.875 0.169 3.223 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.367 0.672 4.052 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.288 -2.176 4.729 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.364 -0.928 4.057 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.199 -2.498 3.235 1.00 0.00 H new ATOM 138 N TYR A 12 -6.072 0.078 -1.010 1.00 0.00 N ATOM 139 CA TYR A 12 -6.269 0.913 -2.181 1.00 0.00 C ATOM 140 C TYR A 12 -5.142 1.929 -2.162 1.00 0.00 C ATOM 141 O TYR A 12 -5.383 3.135 -2.081 1.00 0.00 O ATOM 142 CB TYR A 12 -7.633 1.625 -2.155 1.00 0.00 C ATOM 143 CG TYR A 12 -8.003 2.258 -3.475 1.00 0.00 C ATOM 144 CD1 TYR A 12 -8.040 1.503 -4.639 1.00 0.00 C ATOM 145 CD2 TYR A 12 -8.311 3.608 -3.558 1.00 0.00 C ATOM 146 CE1 TYR A 12 -8.366 2.075 -5.850 1.00 0.00 C ATOM 147 CE2 TYR A 12 -8.638 4.190 -4.767 1.00 0.00 C ATOM 148 CZ TYR A 12 -8.667 3.417 -5.911 1.00 0.00 C ATOM 149 OH TYR A 12 -8.987 3.986 -7.121 1.00 0.00 O ATOM 0 H TYR A 12 -5.199 0.282 -0.523 1.00 0.00 H new ATOM 0 HA TYR A 12 -6.260 0.309 -3.088 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.404 0.907 -1.876 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -7.619 2.394 -1.383 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -7.809 0.449 -4.595 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -8.295 4.213 -2.664 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -8.385 1.473 -6.747 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -8.870 5.244 -4.817 1.00 0.00 H new ATOM 0 HH TYR A 12 -9.174 4.940 -6.995 1.00 0.00 H new ATOM 159 N CYS A 13 -3.945 1.399 -1.893 1.00 0.00 N ATOM 160 CA CYS A 13 -2.795 2.215 -1.521 1.00 0.00 C ATOM 161 C CYS A 13 -2.996 2.775 -0.121 1.00 0.00 C ATOM 162 O CYS A 13 -2.444 3.817 0.231 1.00 0.00 O ATOM 163 CB CYS A 13 -2.546 3.339 -2.530 1.00 0.00 C ATOM 164 SG CYS A 13 -1.825 2.764 -4.106 1.00 0.00 S ATOM 0 H CYS A 13 -3.751 0.398 -1.928 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.909 1.580 -1.528 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.489 3.846 -2.736 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.879 4.076 -2.083 1.00 0.00 H new HETATM 169 N NH2 A 14 -3.790 2.077 0.693 1.00 0.00 N TER 172 NH2 A 14