USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 64 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 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -166:sc= -0.0341 (180deg=-0.25) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 22 N VAL A 3 2.168 -2.731 -5.865 1.00 0.00 N ATOM 23 CA VAL A 3 1.200 -2.058 -5.016 1.00 0.00 C ATOM 24 C VAL A 3 0.793 -2.957 -3.855 1.00 0.00 C ATOM 25 O VAL A 3 0.549 -4.150 -4.029 1.00 0.00 O ATOM 26 CB VAL A 3 -0.049 -1.605 -5.806 1.00 0.00 C ATOM 27 CG1 VAL A 3 -0.668 -2.764 -6.575 1.00 0.00 C ATOM 28 CG2 VAL A 3 -1.076 -0.958 -4.886 1.00 0.00 C ATOM 0 HA VAL A 3 1.682 -1.163 -4.623 1.00 0.00 H new ATOM 0 HB VAL A 3 0.275 -0.858 -6.530 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.544 -2.412 -7.120 1.00 0.00 H new ATOM 0 HG12 VAL A 3 0.061 -3.164 -7.280 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.965 -3.547 -5.877 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.944 -0.649 -5.469 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.386 -1.675 -4.126 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.634 -0.086 -4.404 1.00 0.00 H new ATOM 38 N CYS A 4 0.735 -2.375 -2.674 1.00 0.00 N ATOM 39 CA CYS A 4 0.371 -3.111 -1.476 1.00 0.00 C ATOM 40 C CYS A 4 -0.825 -2.449 -0.805 1.00 0.00 C ATOM 41 O CYS A 4 -0.768 -1.280 -0.439 1.00 0.00 O ATOM 42 CB CYS A 4 1.548 -3.154 -0.499 1.00 0.00 C ATOM 43 SG CYS A 4 3.120 -3.733 -1.226 1.00 0.00 S ATOM 0 H CYS A 4 0.937 -1.388 -2.516 1.00 0.00 H new ATOM 0 HA CYS A 4 0.109 -4.130 -1.760 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.699 -2.156 -0.089 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.287 -3.805 0.335 1.00 0.00 H new ATOM 0 HG CYS A 4 4.047 -3.728 -0.315 1.00 0.00 H new ATOM 48 N CYS A 5 -1.903 -3.193 -0.640 1.00 0.00 N ATOM 49 CA CYS A 5 -3.097 -2.662 -0.007 1.00 0.00 C ATOM 50 C CYS A 5 -3.306 -3.312 1.351 1.00 0.00 C ATOM 51 O CYS A 5 -3.386 -4.534 1.461 1.00 0.00 O ATOM 52 CB CYS A 5 -4.317 -2.879 -0.903 1.00 0.00 C ATOM 53 SG CYS A 5 -4.165 -2.126 -2.559 1.00 0.00 S ATOM 0 H CYS A 5 -1.977 -4.167 -0.935 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.967 -1.590 0.140 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.486 -3.950 -1.016 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.197 -2.468 -0.408 1.00 0.00 H new ATOM 58 N GLY A 6 -3.371 -2.487 2.384 1.00 0.00 N ATOM 59 CA GLY A 6 -3.548 -2.989 3.732 1.00 0.00 C ATOM 60 C GLY A 6 -4.948 -2.759 4.272 1.00 0.00 C ATOM 61 O GLY A 6 -5.932 -3.246 3.710 1.00 0.00 O ATOM 0 H GLY A 6 -3.304 -1.472 2.313 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.329 -4.057 3.748 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.827 -2.506 4.391 1.00 0.00 H new ATOM 65 N TYR A 7 -5.025 -2.016 5.370 1.00 0.00 N ATOM 66 CA TYR A 7 -6.291 -1.698 6.033 1.00 0.00 C ATOM 67 C TYR A 7 -7.125 -0.696 5.232 1.00 0.00 C ATOM 68 O TYR A 7 -7.459 0.380 5.718 1.00 0.00 O ATOM 69 CB TYR A 7 -6.026 -1.174 7.453 1.00 0.00 C ATOM 70 CG TYR A 7 -4.827 -0.248 7.576 1.00 0.00 C ATOM 71 CD1 TYR A 7 -4.712 0.901 6.799 1.00 0.00 C ATOM 72 CD2 TYR A 7 -3.806 -0.531 8.475 1.00 0.00 C ATOM 73 CE1 TYR A 7 -3.618 1.736 6.914 1.00 0.00 C ATOM 74 CE2 TYR A 7 -2.709 0.300 8.597 1.00 0.00 C ATOM 75 CZ TYR A 7 -2.619 1.431 7.815 1.00 0.00 C ATOM 76 OH TYR A 7 -1.528 2.261 7.931 1.00 0.00 O ATOM 0 H TYR A 7 -4.209 -1.614 5.830 1.00 0.00 H new ATOM 0 HA TYR A 7 -6.872 -2.618 6.095 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -6.913 -0.645 7.802 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -5.880 -2.025 8.118 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -5.493 1.144 6.093 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -3.871 -1.417 9.090 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.545 2.623 6.302 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.926 0.064 9.302 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.917 1.905 8.610 1.00 0.00 H new ATOM 86 N LYS A 8 -7.442 -1.074 3.997 1.00 0.00 N ATOM 87 CA LYS A 8 -8.228 -0.244 3.080 1.00 0.00 C ATOM 88 C LYS A 8 -7.419 0.965 2.631 1.00 0.00 C ATOM 89 O LYS A 8 -7.951 2.054 2.430 1.00 0.00 O ATOM 90 CB LYS A 8 -9.556 0.199 3.715 1.00 0.00 C ATOM 91 CG LYS A 8 -10.477 -0.956 4.087 1.00 0.00 C ATOM 92 CD LYS A 8 -10.868 -1.776 2.868 1.00 0.00 C ATOM 93 CE LYS A 8 -11.785 -2.930 3.243 1.00 0.00 C ATOM 94 NZ LYS A 8 -11.135 -3.870 4.201 1.00 0.00 N ATOM 0 H LYS A 8 -7.161 -1.970 3.599 1.00 0.00 H new ATOM 0 HA LYS A 8 -8.467 -0.850 2.206 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -9.343 0.784 4.610 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -10.078 0.858 3.021 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -9.980 -1.598 4.814 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.375 -0.566 4.567 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -11.367 -1.135 2.142 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.971 -2.165 2.387 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.700 -2.537 3.685 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -12.073 -3.472 2.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.684 -4.752 4.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -10.169 -4.081 3.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -11.098 -3.434 5.144 1.00 0.00 H new ATOM 108 N LEU A 9 -6.128 0.744 2.458 1.00 0.00 N ATOM 109 CA LEU A 9 -5.214 1.780 2.016 1.00 0.00 C ATOM 110 C LEU A 9 -4.083 1.135 1.235 1.00 0.00 C ATOM 111 O LEU A 9 -3.426 0.215 1.727 1.00 0.00 O ATOM 112 CB LEU A 9 -4.658 2.558 3.214 1.00 0.00 C ATOM 113 CG LEU A 9 -3.712 3.709 2.864 1.00 0.00 C ATOM 114 CD1 LEU A 9 -4.438 4.775 2.059 1.00 0.00 C ATOM 115 CD2 LEU A 9 -3.115 4.308 4.129 1.00 0.00 C ATOM 0 H LEU A 9 -5.684 -0.160 2.620 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.747 2.485 1.378 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.495 2.958 3.786 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.131 1.861 3.866 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.901 3.314 2.252 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.748 5.584 1.821 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.818 4.338 1.135 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.270 5.168 2.643 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.445 5.125 3.863 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.915 4.687 4.765 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.557 3.541 4.666 1.00 0.00 H new ATOM 127 N CYS A 10 -3.874 1.591 0.015 1.00 0.00 N ATOM 128 CA CYS A 10 -2.834 1.031 -0.827 1.00 0.00 C ATOM 129 C CYS A 10 -1.605 1.931 -0.857 1.00 0.00 C ATOM 130 O CYS A 10 -1.706 3.149 -0.998 1.00 0.00 O ATOM 131 CB CYS A 10 -3.360 0.796 -2.243 1.00 0.00 C ATOM 132 SG CYS A 10 -4.866 -0.233 -2.313 1.00 0.00 S ATOM 0 H CYS A 10 -4.409 2.346 -0.415 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.538 0.072 -0.401 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.569 1.760 -2.707 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.579 0.320 -2.836 1.00 0.00 H new ATOM 137 N HIS A 11 -0.449 1.312 -0.727 1.00 0.00 N ATOM 138 CA HIS A 11 0.821 2.013 -0.741 1.00 0.00 C ATOM 139 C HIS A 11 1.793 1.264 -1.642 1.00 0.00 C ATOM 140 O HIS A 11 1.891 0.042 -1.566 1.00 0.00 O ATOM 141 CB HIS A 11 1.388 2.111 0.683 1.00 0.00 C ATOM 142 CG HIS A 11 2.749 2.742 0.761 1.00 0.00 C ATOM 143 ND1 HIS A 11 2.992 4.061 0.436 1.00 0.00 N ATOM 144 CD2 HIS A 11 3.946 2.221 1.124 1.00 0.00 C ATOM 145 CE1 HIS A 11 4.277 4.321 0.594 1.00 0.00 C ATOM 146 NE2 HIS A 11 4.876 3.224 1.011 1.00 0.00 N ATOM 0 H HIS A 11 -0.363 0.303 -0.608 1.00 0.00 H new ATOM 0 HA HIS A 11 0.674 3.023 -1.123 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.697 2.687 1.299 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.439 1.110 1.112 1.00 0.00 H new ATOM 0 HD2 HIS A 11 4.133 1.206 1.443 1.00 0.00 H new ATOM 0 HE1 HIS A 11 4.756 5.272 0.412 1.00 0.00 H new ATOM 0 HE2 HIS A 11 5.871 3.135 1.217 1.00 0.00 H new