USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 73 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 CYS N :NH3+ -144:sc= 0.321 (180deg=0.0367) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.0053) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.006 16.889 -9.985 1.00 0.00 N ATOM 2 CA CYS A 1 4.871 18.067 -10.210 1.00 0.00 C ATOM 3 C CYS A 1 5.801 17.852 -11.430 1.00 0.00 C ATOM 4 O CYS A 1 6.532 16.858 -11.509 1.00 0.00 O ATOM 5 CB CYS A 1 5.683 18.401 -8.944 1.00 0.00 C ATOM 6 SG CYS A 1 6.628 16.980 -8.356 1.00 0.00 S ATOM 0 H1 CYS A 1 3.071 17.203 -9.655 1.00 0.00 H new ATOM 0 H2 CYS A 1 3.900 16.361 -10.875 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.438 16.273 -9.267 1.00 0.00 H new ATOM 0 HA CYS A 1 4.228 18.919 -10.431 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.363 19.226 -9.156 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.007 18.738 -8.158 1.00 0.00 H new ATOM 13 N ALA A 2 5.797 18.829 -12.355 1.00 0.00 N ATOM 14 CA ALA A 2 6.728 18.855 -13.516 1.00 0.00 C ATOM 15 C ALA A 2 8.154 19.451 -13.277 1.00 0.00 C ATOM 16 O ALA A 2 9.020 19.239 -14.133 1.00 0.00 O ATOM 17 CB ALA A 2 6.021 19.622 -14.652 1.00 0.00 C ATOM 0 H ALA A 2 5.156 19.622 -12.326 1.00 0.00 H new ATOM 0 HA ALA A 2 6.937 17.812 -13.754 1.00 0.00 H new ATOM 0 HB1 ALA A 2 6.673 19.663 -15.524 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.095 19.110 -14.915 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.794 20.635 -14.321 1.00 0.00 H new ATOM 23 N ASN A 3 8.416 20.191 -12.174 1.00 0.00 N ATOM 24 CA ASN A 3 9.687 20.951 -11.991 1.00 0.00 C ATOM 25 C ASN A 3 10.950 20.073 -11.668 1.00 0.00 C ATOM 26 O ASN A 3 10.783 18.998 -11.079 1.00 0.00 O ATOM 27 CB ASN A 3 9.497 22.104 -10.968 1.00 0.00 C ATOM 28 CG ASN A 3 9.246 21.730 -9.489 1.00 0.00 C ATOM 29 OD1 ASN A 3 10.180 21.480 -8.729 1.00 0.00 O ATOM 30 ND2 ASN A 3 7.996 21.694 -9.055 1.00 0.00 N ATOM 0 H ASN A 3 7.766 20.281 -11.393 1.00 0.00 H new ATOM 0 HA ASN A 3 9.912 21.380 -12.968 1.00 0.00 H new ATOM 0 HB2 ASN A 3 10.386 22.734 -11.007 1.00 0.00 H new ATOM 0 HB3 ASN A 3 8.659 22.714 -11.305 1.00 0.00 H new ATOM 0 HD21 ASN A 3 7.800 21.457 -8.082 1.00 0.00 H new ATOM 0 HD22 ASN A 3 7.228 21.903 -9.693 1.00 0.00 H new ATOM 37 N PRO A 4 12.215 20.491 -11.993 1.00 0.00 N ATOM 38 CA PRO A 4 13.451 19.723 -11.671 1.00 0.00 C ATOM 39 C PRO A 4 13.703 19.340 -10.180 1.00 0.00 C ATOM 40 O PRO A 4 13.905 18.156 -9.897 1.00 0.00 O ATOM 41 CB PRO A 4 14.581 20.543 -12.304 1.00 0.00 C ATOM 42 CG PRO A 4 13.919 21.507 -13.288 1.00 0.00 C ATOM 43 CD PRO A 4 12.514 21.734 -12.733 1.00 0.00 C ATOM 0 HA PRO A 4 13.364 18.716 -12.080 1.00 0.00 H new ATOM 0 HB2 PRO A 4 15.138 21.088 -11.542 1.00 0.00 H new ATOM 0 HB3 PRO A 4 15.292 19.894 -12.816 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.473 22.443 -13.356 1.00 0.00 H new ATOM 0 HG3 PRO A 4 13.883 21.084 -14.292 1.00 0.00 H new ATOM 0 HD2 PRO A 4 12.479 22.605 -12.079 1.00 0.00 H new ATOM 0 HD3 PRO A 4 11.793 21.906 -13.532 1.00 0.00 H new ATOM 51 N ALA A 5 13.676 20.319 -9.249 1.00 0.00 N ATOM 52 CA ALA A 5 13.862 20.060 -7.797 1.00 0.00 C ATOM 53 C ALA A 5 12.490 19.951 -7.066 1.00 0.00 C ATOM 54 O ALA A 5 12.092 20.849 -6.315 1.00 0.00 O ATOM 55 CB ALA A 5 14.775 21.170 -7.233 1.00 0.00 C ATOM 0 H ALA A 5 13.527 21.302 -9.475 1.00 0.00 H new ATOM 0 HA ALA A 5 14.346 19.098 -7.631 1.00 0.00 H new ATOM 0 HB1 ALA A 5 14.930 21.007 -6.167 1.00 0.00 H new ATOM 0 HB2 ALA A 5 15.736 21.147 -7.747 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.304 22.141 -7.387 1.00 0.00 H new ATOM 61 N CYS A 6 11.774 18.828 -7.289 1.00 0.00 N ATOM 62 CA CYS A 6 10.460 18.555 -6.649 1.00 0.00 C ATOM 63 C CYS A 6 10.624 17.712 -5.350 1.00 0.00 C ATOM 64 O CYS A 6 10.366 18.241 -4.264 1.00 0.00 O ATOM 65 CB CYS A 6 9.505 17.938 -7.696 1.00 0.00 C ATOM 66 SG CYS A 6 7.907 17.576 -6.943 1.00 0.00 S ATOM 0 H CYS A 6 12.085 18.085 -7.915 1.00 0.00 H new ATOM 0 HA CYS A 6 10.004 19.486 -6.312 1.00 0.00 H new ATOM 0 HB2 CYS A 6 9.374 18.627 -8.531 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.940 17.024 -8.102 1.00 0.00 H new ATOM 71 N GLY A 7 11.043 16.433 -5.447 1.00 0.00 N ATOM 72 CA GLY A 7 11.232 15.568 -4.265 1.00 0.00 C ATOM 73 C GLY A 7 11.697 14.132 -4.608 1.00 0.00 C ATOM 74 O GLY A 7 11.868 13.757 -5.774 1.00 0.00 O ATOM 0 H GLY A 7 11.257 15.976 -6.334 1.00 0.00 H new ATOM 0 HA2 GLY A 7 11.965 16.029 -3.603 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.294 15.514 -3.713 1.00 0.00 H new ATOM 78 N ARG A 8 11.895 13.324 -3.549 1.00 0.00 N ATOM 79 CA ARG A 8 12.361 11.916 -3.675 1.00 0.00 C ATOM 80 C ARG A 8 11.117 10.992 -3.793 1.00 0.00 C ATOM 81 O ARG A 8 10.423 10.730 -2.804 1.00 0.00 O ATOM 82 CB ARG A 8 13.260 11.515 -2.472 1.00 0.00 C ATOM 83 CG ARG A 8 14.638 12.214 -2.421 1.00 0.00 C ATOM 84 CD ARG A 8 15.495 11.751 -1.229 1.00 0.00 C ATOM 85 NE ARG A 8 16.807 12.443 -1.217 1.00 0.00 N ATOM 86 CZ ARG A 8 17.765 12.244 -0.292 1.00 0.00 C ATOM 87 NH1 ARG A 8 17.650 11.396 0.730 1.00 0.00 N ATOM 88 NH2 ARG A 8 18.888 12.930 -0.403 1.00 0.00 N ATOM 0 H ARG A 8 11.740 13.619 -2.585 1.00 0.00 H new ATOM 0 HA ARG A 8 12.973 11.809 -4.570 1.00 0.00 H new ATOM 0 HB2 ARG A 8 12.724 11.735 -1.549 1.00 0.00 H new ATOM 0 HB3 ARG A 8 13.418 10.437 -2.500 1.00 0.00 H new ATOM 0 HG2 ARG A 8 15.176 12.016 -3.348 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.492 13.292 -2.361 1.00 0.00 H new ATOM 0 HD2 ARG A 8 14.966 11.950 -0.297 1.00 0.00 H new ATOM 0 HD3 ARG A 8 15.649 10.673 -1.284 1.00 0.00 H new ATOM 0 HE ARG A 8 16.996 13.115 -1.960 1.00 0.00 H new ATOM 0 HH11 ARG A 8 16.796 10.850 0.846 1.00 0.00 H new ATOM 0 HH12 ARG A 8 18.416 11.293 1.396 1.00 0.00 H new ATOM 0 HH21 ARG A 8 19.010 13.588 -1.173 1.00 0.00 H new ATOM 0 HH22 ARG A 8 19.633 12.802 0.281 1.00 0.00 H new ATOM 102 N HIS A 9 10.832 10.550 -5.030 1.00 0.00 N ATOM 103 CA HIS A 9 9.597 9.786 -5.362 1.00 0.00 C ATOM 104 C HIS A 9 9.965 8.589 -6.286 1.00 0.00 C ATOM 105 O HIS A 9 9.927 7.446 -5.821 1.00 0.00 O ATOM 106 CB HIS A 9 8.484 10.709 -5.944 1.00 0.00 C ATOM 107 CG HIS A 9 7.863 11.707 -4.960 1.00 0.00 C ATOM 108 ND1 HIS A 9 6.971 11.369 -3.951 1.00 0.00 N ATOM 109 CD2 HIS A 9 8.135 13.089 -4.919 1.00 0.00 C ATOM 110 CE1 HIS A 9 6.787 12.597 -3.373 1.00 0.00 C ATOM 111 NE2 HIS A 9 7.439 13.688 -3.883 1.00 0.00 N ATOM 0 H HIS A 9 11.443 10.707 -5.832 1.00 0.00 H new ATOM 0 HA HIS A 9 9.166 9.374 -4.449 1.00 0.00 H new ATOM 0 HB2 HIS A 9 8.902 11.266 -6.782 1.00 0.00 H new ATOM 0 HB3 HIS A 9 7.689 10.080 -6.344 1.00 0.00 H new ATOM 0 HD2 HIS A 9 8.794 13.608 -5.600 1.00 0.00 H new ATOM 0 HE1 HIS A 9 6.132 12.704 -2.521 1.00 0.00 H new ATOM 0 HE2 HIS A 9 7.418 14.663 -3.585 1.00 0.00 H new ATOM 120 N TYR A 10 10.326 8.834 -7.567 1.00 0.00 N ATOM 121 CA TYR A 10 10.684 7.763 -8.532 1.00 0.00 C ATOM 122 C TYR A 10 12.213 7.469 -8.468 1.00 0.00 C ATOM 123 O TYR A 10 13.042 8.373 -8.628 1.00 0.00 O ATOM 124 CB TYR A 10 10.220 8.199 -9.953 1.00 0.00 C ATOM 125 CG TYR A 10 10.443 7.149 -11.059 1.00 0.00 C ATOM 126 CD1 TYR A 10 9.592 6.044 -11.172 1.00 0.00 C ATOM 127 CD2 TYR A 10 11.537 7.263 -11.925 1.00 0.00 C ATOM 128 CE1 TYR A 10 9.835 5.066 -12.134 1.00 0.00 C ATOM 129 CE2 TYR A 10 11.778 6.284 -12.886 1.00 0.00 C ATOM 130 CZ TYR A 10 10.928 5.185 -12.990 1.00 0.00 C ATOM 131 OH TYR A 10 11.175 4.214 -13.927 1.00 0.00 O ATOM 0 H TYR A 10 10.378 9.773 -7.961 1.00 0.00 H new ATOM 0 HA TYR A 10 10.177 6.832 -8.278 1.00 0.00 H new ATOM 0 HB2 TYR A 10 9.159 8.444 -9.913 1.00 0.00 H new ATOM 0 HB3 TYR A 10 10.748 9.112 -10.227 1.00 0.00 H new ATOM 0 HD1 TYR A 10 8.743 5.949 -10.511 1.00 0.00 H new ATOM 0 HD2 TYR A 10 12.197 8.114 -11.848 1.00 0.00 H new ATOM 0 HE1 TYR A 10 9.176 4.215 -12.216 1.00 0.00 H new ATOM 0 HE2 TYR A 10 12.624 6.377 -13.551 1.00 0.00 H new ATOM 0 HH TYR A 10 11.974 4.452 -14.442 1.00 0.00 H new ATOM 141 N SER A 11 12.553 6.178 -8.302 1.00 0.00 N ATOM 142 CA SER A 11 13.949 5.681 -8.432 1.00 0.00 C ATOM 143 C SER A 11 14.229 5.230 -9.896 1.00 0.00 C ATOM 144 O SER A 11 14.959 5.906 -10.622 1.00 0.00 O ATOM 145 CB SER A 11 14.237 4.590 -7.373 1.00 0.00 C ATOM 146 OG SER A 11 14.167 5.121 -6.053 1.00 0.00 O ATOM 0 H SER A 11 11.878 5.448 -8.075 1.00 0.00 H new ATOM 0 HA SER A 11 14.650 6.490 -8.226 1.00 0.00 H new ATOM 0 HB2 SER A 11 13.518 3.778 -7.479 1.00 0.00 H new ATOM 0 HB3 SER A 11 15.226 4.165 -7.545 1.00 0.00 H new ATOM 0 HG SER A 11 14.351 4.410 -5.404 1.00 0.00 H new HETATM 152 N NH2 A 12 13.673 4.124 -10.386 1.00 0.00 N TER 155 NH2 A 12