USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=2 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 Single : A 1 ASP N :NH3+ 180:sc= 0.545 (180deg=0.545) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HE2:sc= -0.136 K(o=-0.14,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.417 -5.491 6.117 1.00 0.15 N ATOM 2 CA ASP A 1 -1.536 -5.392 4.930 1.00 0.19 C ATOM 3 C ASP A 1 -1.184 -3.945 4.566 1.00 0.15 C ATOM 4 O ASP A 1 -0.662 -3.688 3.487 1.00 0.19 O ATOM 5 CB ASP A 1 -2.180 -6.107 3.732 1.00 0.34 C ATOM 6 CG ASP A 1 -2.470 -7.563 4.080 1.00 0.42 C ATOM 7 OD1 ASP A 1 -2.021 -7.949 5.183 1.00 1.45 O ATOM 8 OD2 ASP A 1 -3.192 -8.217 3.305 1.00 1.61 O ATOM 0 H1 ASP A 1 -2.621 -6.491 6.315 1.00 0.15 H new ATOM 0 H2 ASP A 1 -1.942 -5.065 6.938 1.00 0.15 H new ATOM 0 H3 ASP A 1 -3.307 -4.986 5.932 1.00 0.15 H new ATOM 0 HA ASP A 1 -0.598 -5.884 5.188 1.00 0.19 H new ATOM 0 HB2 ASP A 1 -3.104 -5.602 3.452 1.00 0.34 H new ATOM 0 HB3 ASP A 1 -1.515 -6.057 2.870 1.00 0.34 H new ATOM 15 N ARG A 2 -1.409 -2.958 5.443 1.00 0.10 N ATOM 16 CA ARG A 2 -1.275 -1.554 5.073 1.00 0.09 C ATOM 17 C ARG A 2 0.092 -1.051 5.523 1.00 0.11 C ATOM 18 O ARG A 2 0.213 -0.004 6.147 1.00 0.15 O ATOM 19 CB ARG A 2 -2.429 -0.735 5.670 1.00 0.14 C ATOM 20 CG ARG A 2 -2.543 0.645 5.002 1.00 0.16 C ATOM 21 CD ARG A 2 -3.552 1.524 5.755 1.00 0.21 C ATOM 22 NE ARG A 2 -2.974 2.829 6.114 1.00 1.82 N ATOM 23 CZ ARG A 2 -2.842 3.885 5.300 1.00 3.06 C ATOM 24 NH1 ARG A 2 -3.270 3.817 4.039 1.00 3.73 N ATOM 25 NH2 ARG A 2 -2.278 5.007 5.751 1.00 4.44 N ATOM 0 H ARG A 2 -1.685 -3.112 6.413 1.00 0.10 H new ATOM 0 HA ARG A 2 -1.337 -1.439 3.991 1.00 0.09 H new ATOM 0 HB2 ARG A 2 -3.365 -1.279 5.546 1.00 0.14 H new ATOM 0 HB3 ARG A 2 -2.272 -0.610 6.741 1.00 0.14 H new ATOM 0 HG2 ARG A 2 -1.567 1.131 4.988 1.00 0.16 H new ATOM 0 HG3 ARG A 2 -2.856 0.529 3.964 1.00 0.16 H new ATOM 0 HD2 ARG A 2 -4.436 1.675 5.136 1.00 0.21 H new ATOM 0 HD3 ARG A 2 -3.880 1.010 6.659 1.00 0.21 H new ATOM 0 HE ARG A 2 -2.643 2.940 7.072 1.00 1.82 H new ATOM 0 HH11 ARG A 2 -3.699 2.959 3.692 1.00 3.73 H new ATOM 0 HH12 ARG A 2 -3.168 4.623 3.422 1.00 3.73 H new ATOM 0 HH21 ARG A 2 -1.948 5.060 6.715 1.00 4.44 H new ATOM 0 HH22 ARG A 2 -2.177 5.811 5.132 1.00 4.44 H new ATOM 39 N VAL A 3 1.124 -1.827 5.210 1.00 0.12 N ATOM 40 CA VAL A 3 2.507 -1.466 5.479 1.00 0.16 C ATOM 41 C VAL A 3 3.139 -0.943 4.198 1.00 0.15 C ATOM 42 O VAL A 3 4.061 -0.134 4.247 1.00 0.20 O ATOM 43 CB VAL A 3 3.231 -2.681 6.084 1.00 0.19 C ATOM 44 CG1 VAL A 3 4.758 -2.572 6.044 1.00 0.24 C ATOM 45 CG2 VAL A 3 2.785 -2.833 7.543 1.00 0.23 C ATOM 0 H VAL A 3 1.020 -2.735 4.757 1.00 0.12 H new ATOM 0 HA VAL A 3 2.582 -0.663 6.212 1.00 0.16 H new ATOM 0 HB VAL A 3 2.963 -3.547 5.479 1.00 0.19 H new ATOM 0 HG11 VAL A 3 5.198 -3.465 6.488 1.00 0.24 H new ATOM 0 HG12 VAL A 3 5.089 -2.480 5.010 1.00 0.24 H new ATOM 0 HG13 VAL A 3 5.075 -1.694 6.606 1.00 0.24 H new ATOM 0 HG21 VAL A 3 3.288 -3.690 7.990 1.00 0.23 H new ATOM 0 HG22 VAL A 3 3.043 -1.931 8.098 1.00 0.23 H new ATOM 0 HG23 VAL A 3 1.706 -2.986 7.580 1.00 0.23 H new ATOM 55 N TYR A 4 2.639 -1.380 3.045 1.00 0.12 N ATOM 56 CA TYR A 4 3.223 -1.016 1.777 1.00 0.17 C ATOM 57 C TYR A 4 2.144 -1.075 0.711 1.00 0.18 C ATOM 58 O TYR A 4 1.993 -2.074 0.016 1.00 0.28 O ATOM 59 CB TYR A 4 4.362 -1.991 1.492 1.00 0.24 C ATOM 60 CG TYR A 4 5.000 -1.813 0.126 1.00 0.46 C ATOM 61 CD1 TYR A 4 5.441 -0.541 -0.288 1.00 1.72 C ATOM 62 CD2 TYR A 4 5.088 -2.906 -0.755 1.00 1.43 C ATOM 63 CE1 TYR A 4 5.943 -0.354 -1.588 1.00 1.86 C ATOM 64 CE2 TYR A 4 5.603 -2.729 -2.051 1.00 1.48 C ATOM 65 CZ TYR A 4 6.025 -1.451 -2.476 1.00 0.90 C ATOM 66 OH TYR A 4 6.471 -1.285 -3.753 1.00 1.09 O ATOM 0 H TYR A 4 1.825 -1.990 2.973 1.00 0.12 H new ATOM 0 HA TYR A 4 3.625 -0.003 1.788 1.00 0.17 H new ATOM 0 HB2 TYR A 4 5.128 -1.872 2.258 1.00 0.24 H new ATOM 0 HB3 TYR A 4 3.984 -3.010 1.575 1.00 0.24 H new ATOM 0 HD1 TYR A 4 5.393 0.294 0.396 1.00 1.72 H new ATOM 0 HD2 TYR A 4 4.759 -3.884 -0.435 1.00 1.43 H new ATOM 0 HE1 TYR A 4 6.265 0.626 -1.908 1.00 1.86 H new ATOM 0 HE2 TYR A 4 5.676 -3.572 -2.722 1.00 1.48 H new ATOM 0 HH TYR A 4 6.461 -2.148 -4.218 1.00 1.09 H new ATOM 76 N ILE A 5 1.378 0.007 0.606 1.00 0.13 N ATOM 77 CA ILE A 5 0.330 0.134 -0.385 1.00 0.14 C ATOM 78 C ILE A 5 0.781 1.228 -1.331 1.00 0.19 C ATOM 79 O ILE A 5 1.192 2.297 -0.886 1.00 0.20 O ATOM 80 CB ILE A 5 -1.013 0.473 0.291 1.00 0.12 C ATOM 81 CG1 ILE A 5 -1.398 -0.610 1.308 1.00 0.15 C ATOM 82 CG2 ILE A 5 -2.176 0.659 -0.702 1.00 0.17 C ATOM 83 CD1 ILE A 5 -1.325 -2.018 0.706 1.00 0.21 C ATOM 0 H ILE A 5 1.473 0.822 1.213 1.00 0.13 H new ATOM 0 HA ILE A 5 0.166 -0.797 -0.928 1.00 0.14 H new ATOM 0 HB ILE A 5 -0.853 1.429 0.790 1.00 0.12 H new ATOM 0 HG12 ILE A 5 -0.734 -0.550 2.170 1.00 0.15 H new ATOM 0 HG13 ILE A 5 -2.409 -0.423 1.671 1.00 0.15 H new ATOM 0 HG21 ILE A 5 -3.088 0.895 -0.154 1.00 0.17 H new ATOM 0 HG22 ILE A 5 -1.943 1.474 -1.387 1.00 0.17 H new ATOM 0 HG23 ILE A 5 -2.321 -0.261 -1.269 1.00 0.17 H new ATOM 0 HD11 ILE A 5 -1.606 -2.752 1.462 1.00 0.21 H new ATOM 0 HD12 ILE A 5 -2.009 -2.088 -0.140 1.00 0.21 H new ATOM 0 HD13 ILE A 5 -0.308 -2.217 0.367 1.00 0.21 H new ATOM 95 N HIS A 6 0.686 0.960 -2.631 1.00 0.24 N ATOM 96 CA HIS A 6 1.065 1.903 -3.661 1.00 0.32 C ATOM 97 C HIS A 6 -0.132 2.111 -4.600 1.00 0.38 C ATOM 98 O HIS A 6 -0.152 1.606 -5.720 1.00 0.59 O ATOM 99 CB HIS A 6 2.337 1.385 -4.353 1.00 0.44 C ATOM 100 CG HIS A 6 2.252 -0.045 -4.836 1.00 0.50 C ATOM 101 ND1 HIS A 6 1.490 -0.477 -5.892 1.00 0.52 N ATOM 102 CD2 HIS A 6 2.840 -1.147 -4.274 1.00 0.58 C ATOM 103 CE1 HIS A 6 1.582 -1.810 -5.949 1.00 0.63 C ATOM 104 NE2 HIS A 6 2.403 -2.268 -4.991 1.00 0.67 N ATOM 0 H HIS A 6 0.340 0.072 -2.995 1.00 0.24 H new ATOM 0 HA HIS A 6 1.312 2.885 -3.258 1.00 0.32 H new ATOM 0 HB2 HIS A 6 2.560 2.029 -5.203 1.00 0.44 H new ATOM 0 HB3 HIS A 6 3.173 1.471 -3.659 1.00 0.44 H new ATOM 0 HD1 HIS A 6 0.949 0.114 -6.523 1.00 0.52 H new ATOM 0 HD2 HIS A 6 3.517 -1.151 -3.432 1.00 0.58 H new ATOM 0 HE1 HIS A 6 1.067 -2.432 -6.666 1.00 0.63 H new ATOM 112 N PRO A 7 -1.176 2.820 -4.154 1.00 0.26 N ATOM 113 CA PRO A 7 -2.356 3.035 -4.968 1.00 0.33 C ATOM 114 C PRO A 7 -2.012 4.027 -6.077 1.00 0.37 C ATOM 115 O PRO A 7 -2.106 5.240 -5.894 1.00 0.65 O ATOM 116 CB PRO A 7 -3.435 3.532 -4.008 1.00 0.34 C ATOM 117 CG PRO A 7 -2.654 4.157 -2.851 1.00 0.28 C ATOM 118 CD PRO A 7 -1.269 3.516 -2.887 1.00 0.20 C ATOM 0 HA PRO A 7 -2.717 2.138 -5.471 1.00 0.33 H new ATOM 0 HB2 PRO A 7 -4.088 4.262 -4.487 1.00 0.34 H new ATOM 0 HB3 PRO A 7 -4.069 2.714 -3.664 1.00 0.34 H new ATOM 0 HG2 PRO A 7 -2.587 5.239 -2.964 1.00 0.28 H new ATOM 0 HG3 PRO A 7 -3.148 3.967 -1.898 1.00 0.28 H new ATOM 0 HD2 PRO A 7 -0.488 4.272 -2.800 1.00 0.20 H new ATOM 0 HD3 PRO A 7 -1.138 2.826 -2.054 1.00 0.20 H new ATOM 126 N PHE A 8 -1.569 3.481 -7.207 1.00 0.29 N ATOM 127 CA PHE A 8 -1.355 4.178 -8.459 1.00 0.42 C ATOM 128 C PHE A 8 -2.686 4.213 -9.202 1.00 1.64 C ATOM 129 O PHE A 8 -3.427 3.213 -9.067 1.00 2.88 O ATOM 130 CB PHE A 8 -0.284 3.427 -9.259 1.00 2.05 C ATOM 131 CG PHE A 8 -0.154 3.869 -10.703 1.00 3.28 C ATOM 132 CD1 PHE A 8 0.396 5.126 -11.013 1.00 3.76 C ATOM 133 CD2 PHE A 8 -0.609 3.033 -11.739 1.00 4.63 C ATOM 134 CE1 PHE A 8 0.495 5.541 -12.353 1.00 4.87 C ATOM 135 CE2 PHE A 8 -0.509 3.446 -13.078 1.00 5.71 C ATOM 136 CZ PHE A 8 0.041 4.702 -13.385 1.00 5.62 C ATOM 137 OXT PHE A 8 -2.932 5.228 -9.886 1.00 2.92 O ATOM 0 H PHE A 8 -1.340 2.489 -7.270 1.00 0.29 H new ATOM 0 HA PHE A 8 -1.008 5.199 -8.303 1.00 0.42 H new ATOM 0 HB2 PHE A 8 0.679 3.557 -8.764 1.00 2.05 H new ATOM 0 HB3 PHE A 8 -0.513 2.361 -9.237 1.00 2.05 H new ATOM 0 HD1 PHE A 8 0.743 5.773 -10.221 1.00 3.76 H new ATOM 0 HD2 PHE A 8 -1.037 2.070 -11.504 1.00 4.63 H new ATOM 0 HE1 PHE A 8 0.920 6.505 -12.589 1.00 4.87 H new ATOM 0 HE2 PHE A 8 -0.854 2.799 -13.871 1.00 5.71 H new ATOM 0 HZ PHE A 8 0.115 5.023 -14.414 1.00 5.62 H new TER 147 PHE A 8