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 Single : A 1 GLY N :NH3+ 137:sc= 0.0251 (180deg=0) USER MOD Single : A 4 SER OG : rot -28:sc= 0.73 USER MOD Single : A 5 THR OG1 : rot 180:sc= -1.49 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.029 6.514 2.232 1.00 0.00 N ATOM 2 CA GLY A 1 3.699 6.486 1.572 1.00 0.00 C ATOM 3 C GLY A 1 3.062 5.114 1.635 1.00 0.00 C ATOM 4 O GLY A 1 3.758 4.100 1.600 1.00 0.00 O ATOM 0 H1 GLY A 1 5.696 7.054 1.645 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.944 6.966 3.165 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.379 5.542 2.349 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.042 7.213 2.050 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.805 6.789 0.530 1.00 0.00 H new ATOM 10 N CYS A 2 1.739 5.073 1.739 1.00 0.00 N ATOM 11 CA CYS A 2 1.025 3.805 1.847 1.00 0.00 C ATOM 12 C CYS A 2 0.763 3.197 0.469 1.00 0.00 C ATOM 13 O CYS A 2 0.199 2.109 0.358 1.00 0.00 O ATOM 14 CB CYS A 2 -0.295 4.002 2.597 1.00 0.00 C ATOM 15 SG CYS A 2 -0.561 2.819 3.959 1.00 0.00 S ATOM 0 H CYS A 2 1.140 5.899 1.751 1.00 0.00 H new ATOM 0 HA CYS A 2 1.653 3.113 2.407 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.325 5.015 2.999 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.119 3.916 1.889 1.00 0.00 H new ATOM 20 N CYS A 3 1.187 3.896 -0.580 1.00 0.00 N ATOM 21 CA CYS A 3 1.005 3.405 -1.945 1.00 0.00 C ATOM 22 C CYS A 3 2.182 2.524 -2.355 1.00 0.00 C ATOM 23 O CYS A 3 2.013 1.517 -3.041 1.00 0.00 O ATOM 24 CB CYS A 3 0.876 4.567 -2.941 1.00 0.00 C ATOM 25 SG CYS A 3 -0.628 5.595 -2.773 1.00 0.00 S ATOM 0 H CYS A 3 1.656 4.799 -0.514 1.00 0.00 H new ATOM 0 HA CYS A 3 0.085 2.821 -1.964 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.748 5.212 -2.833 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.904 4.160 -3.952 1.00 0.00 H new ATOM 30 N SER A 4 3.384 2.952 -1.983 1.00 0.00 N ATOM 31 CA SER A 4 4.611 2.262 -2.373 1.00 0.00 C ATOM 32 C SER A 4 4.885 1.047 -1.485 1.00 0.00 C ATOM 33 O SER A 4 5.921 0.397 -1.619 1.00 0.00 O ATOM 34 CB SER A 4 5.795 3.234 -2.315 1.00 0.00 C ATOM 35 OG SER A 4 6.996 2.624 -2.772 1.00 0.00 O ATOM 0 H SER A 4 3.536 3.780 -1.407 1.00 0.00 H new ATOM 0 HA SER A 4 4.482 1.902 -3.394 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.577 4.111 -2.925 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.930 3.583 -1.291 1.00 0.00 H new ATOM 0 HG SER A 4 6.958 1.659 -2.603 1.00 0.00 H new ATOM 41 N THR A 5 3.943 0.709 -0.617 1.00 0.00 N ATOM 42 CA THR A 5 4.087 -0.469 0.221 1.00 0.00 C ATOM 43 C THR A 5 2.972 -1.468 -0.086 1.00 0.00 C ATOM 44 O THR A 5 1.786 -1.146 0.027 1.00 0.00 O ATOM 45 CB THR A 5 4.105 -0.081 1.707 1.00 0.00 C ATOM 46 OG1 THR A 5 4.010 -1.229 2.534 1.00 0.00 O ATOM 47 CG2 THR A 5 2.996 0.871 2.105 1.00 0.00 C ATOM 0 H THR A 5 3.078 1.230 -0.476 1.00 0.00 H new ATOM 0 HA THR A 5 5.041 -0.947 -0.001 1.00 0.00 H new ATOM 0 HB THR A 5 5.058 0.429 1.850 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.025 -0.956 3.475 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.075 1.098 3.168 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.084 1.793 1.530 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.030 0.408 1.904 1.00 0.00 H new ATOM 55 N PRO A 6 3.348 -2.664 -0.582 1.00 0.00 N ATOM 56 CA PRO A 6 2.397 -3.704 -1.006 1.00 0.00 C ATOM 57 C PRO A 6 1.278 -4.001 0.006 1.00 0.00 C ATOM 58 O PRO A 6 0.117 -4.073 -0.387 1.00 0.00 O ATOM 59 CB PRO A 6 3.286 -4.931 -1.213 1.00 0.00 C ATOM 60 CG PRO A 6 4.616 -4.372 -1.587 1.00 0.00 C ATOM 61 CD PRO A 6 4.746 -3.065 -0.850 1.00 0.00 C ATOM 0 HA PRO A 6 1.850 -3.388 -1.894 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.349 -5.532 -0.306 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.893 -5.578 -1.997 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.418 -5.056 -1.310 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.685 -4.220 -2.664 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.312 -3.183 0.074 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.267 -2.319 -1.450 1.00 0.00 H new ATOM 69 N PRO A 7 1.588 -4.229 1.312 1.00 0.00 N ATOM 70 CA PRO A 7 0.565 -4.593 2.310 1.00 0.00 C ATOM 71 C PRO A 7 -0.552 -3.561 2.451 1.00 0.00 C ATOM 72 O PRO A 7 -1.657 -3.893 2.876 1.00 0.00 O ATOM 73 CB PRO A 7 1.348 -4.688 3.623 1.00 0.00 C ATOM 74 CG PRO A 7 2.756 -4.937 3.217 1.00 0.00 C ATOM 75 CD PRO A 7 2.943 -4.224 1.909 1.00 0.00 C ATOM 0 HA PRO A 7 0.059 -5.513 2.018 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.261 -3.768 4.201 1.00 0.00 H new ATOM 0 HB3 PRO A 7 0.970 -5.495 4.250 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.451 -4.562 3.968 1.00 0.00 H new ATOM 0 HG3 PRO A 7 2.948 -6.005 3.110 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.313 -3.209 2.055 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.663 -4.737 1.272 1.00 0.00 H new ATOM 83 N CYS A 8 -0.264 -2.312 2.114 1.00 0.00 N ATOM 84 CA CYS A 8 -1.248 -1.247 2.251 1.00 0.00 C ATOM 85 C CYS A 8 -1.848 -0.902 0.902 1.00 0.00 C ATOM 86 O CYS A 8 -2.996 -0.469 0.809 1.00 0.00 O ATOM 87 CB CYS A 8 -0.602 -0.012 2.881 1.00 0.00 C ATOM 88 SG CYS A 8 -1.744 1.383 3.150 1.00 0.00 S ATOM 0 H CYS A 8 0.638 -2.012 1.745 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.049 -1.594 2.904 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.163 -0.295 3.837 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.215 0.322 2.241 1.00 0.00 H new ATOM 93 N ALA A 9 -1.091 -1.169 -0.147 1.00 0.00 N ATOM 94 CA ALA A 9 -1.550 -0.928 -1.500 1.00 0.00 C ATOM 95 C ALA A 9 -2.655 -1.901 -1.897 1.00 0.00 C ATOM 96 O ALA A 9 -3.408 -1.634 -2.832 1.00 0.00 O ATOM 97 CB ALA A 9 -0.385 -1.021 -2.463 1.00 0.00 C ATOM 0 H ALA A 9 -0.149 -1.556 -0.085 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.970 0.077 -1.544 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.737 -0.839 -3.478 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.365 -0.275 -2.200 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.056 -2.016 -2.405 1.00 0.00 H new ATOM 103 N VAL A 10 -2.799 -2.989 -1.142 1.00 0.00 N ATOM 104 CA VAL A 10 -3.860 -3.957 -1.408 1.00 0.00 C ATOM 105 C VAL A 10 -5.218 -3.358 -1.068 1.00 0.00 C ATOM 106 O VAL A 10 -6.206 -3.598 -1.764 1.00 0.00 O ATOM 107 CB VAL A 10 -3.667 -5.272 -0.614 1.00 0.00 C ATOM 108 CG1 VAL A 10 -4.728 -6.297 -0.991 1.00 0.00 C ATOM 109 CG2 VAL A 10 -2.280 -5.845 -0.847 1.00 0.00 C ATOM 0 H VAL A 10 -2.201 -3.220 -0.349 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.813 -4.196 -2.470 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.773 -5.039 0.445 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.570 -7.211 -0.419 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.717 -5.896 -0.768 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.658 -6.518 -2.056 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.168 -6.769 -0.279 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.146 -6.053 -1.908 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.529 -5.125 -0.521 1.00 0.00 H new ATOM 119 N LEU A 11 -5.241 -2.517 -0.040 1.00 0.00 N ATOM 120 CA LEU A 11 -6.455 -1.813 0.341 1.00 0.00 C ATOM 121 C LEU A 11 -6.919 -0.920 -0.796 1.00 0.00 C ATOM 122 O LEU A 11 -7.949 -1.159 -1.430 1.00 0.00 O ATOM 123 CB LEU A 11 -6.202 -0.952 1.572 1.00 0.00 C ATOM 124 CG LEU A 11 -5.829 -1.747 2.799 1.00 0.00 C ATOM 125 CD1 LEU A 11 -5.222 -0.848 3.863 1.00 0.00 C ATOM 126 CD2 LEU A 11 -7.036 -2.485 3.352 1.00 0.00 C ATOM 0 H LEU A 11 -4.431 -2.308 0.543 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.224 -2.553 0.565 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.403 -0.244 1.352 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.097 -0.367 1.786 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.081 -2.484 2.507 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.961 -1.444 4.738 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.325 -0.372 3.468 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.944 -0.083 4.148 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.743 -3.051 4.236 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.810 -1.766 3.622 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.423 -3.168 2.596 1.00 0.00 H new ATOM 138 N TYR A 12 -6.102 0.095 -1.028 1.00 0.00 N ATOM 139 CA TYR A 12 -6.299 1.108 -2.051 1.00 0.00 C ATOM 140 C TYR A 12 -5.308 2.213 -1.741 1.00 0.00 C ATOM 141 O TYR A 12 -5.703 3.314 -1.347 1.00 0.00 O ATOM 142 CB TYR A 12 -7.727 1.663 -2.039 1.00 0.00 C ATOM 143 CG TYR A 12 -8.042 2.563 -3.213 1.00 0.00 C ATOM 144 CD1 TYR A 12 -7.623 2.236 -4.497 1.00 0.00 C ATOM 145 CD2 TYR A 12 -8.753 3.738 -3.034 1.00 0.00 C ATOM 146 CE1 TYR A 12 -7.907 3.058 -5.570 1.00 0.00 C ATOM 147 CE2 TYR A 12 -9.041 4.564 -4.101 1.00 0.00 C ATOM 148 CZ TYR A 12 -8.615 4.221 -5.366 1.00 0.00 C ATOM 149 OH TYR A 12 -8.902 5.043 -6.430 1.00 0.00 O ATOM 0 H TYR A 12 -5.250 0.241 -0.487 1.00 0.00 H new ATOM 0 HA TYR A 12 -6.144 0.682 -3.042 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.430 0.830 -2.033 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -7.883 2.219 -1.115 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -7.066 1.325 -4.658 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -9.087 4.012 -2.044 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -7.576 2.790 -6.562 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -9.598 5.476 -3.945 1.00 0.00 H new ATOM 0 HH TYR A 12 -9.408 5.821 -6.115 1.00 0.00 H new ATOM 159 N CYS A 13 -4.055 1.785 -1.573 1.00 0.00 N ATOM 160 CA CYS A 13 -3.039 2.616 -0.935 1.00 0.00 C ATOM 161 C CYS A 13 -3.392 2.765 0.543 1.00 0.00 C ATOM 162 O CYS A 13 -3.010 3.730 1.202 1.00 0.00 O ATOM 163 CB CYS A 13 -2.928 3.991 -1.612 1.00 0.00 C ATOM 164 SG CYS A 13 -1.515 4.996 -1.049 1.00 0.00 S ATOM 0 H CYS A 13 -3.722 0.868 -1.871 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.066 2.135 -1.038 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.849 3.847 -2.689 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.848 4.547 -1.431 1.00 0.00 H new HETATM 169 N NH2 A 14 -4.153 1.808 1.074 1.00 0.00 N TER 172 NH2 A 14