USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=3 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+ -167:sc= -0.0779 (180deg=-0.784!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HE2:sc= -0.15 K(o=-0.15,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.274 -5.521 6.214 1.00 0.19 N ATOM 2 CA ASP A 1 -1.511 -5.369 4.952 1.00 0.16 C ATOM 3 C ASP A 1 -1.154 -3.921 4.606 1.00 0.11 C ATOM 4 O ASP A 1 -0.565 -3.668 3.559 1.00 0.12 O ATOM 5 CB ASP A 1 -2.282 -6.029 3.803 1.00 0.43 C ATOM 6 CG ASP A 1 -2.726 -7.390 4.305 1.00 0.67 C ATOM 7 OD1 ASP A 1 -1.868 -7.991 4.986 1.00 1.36 O ATOM 8 OD2 ASP A 1 -3.943 -7.648 4.286 1.00 1.91 O ATOM 0 H1 ASP A 1 -2.287 -6.523 6.493 1.00 0.19 H new ATOM 0 H2 ASP A 1 -1.822 -4.959 6.963 1.00 0.19 H new ATOM 0 H3 ASP A 1 -3.249 -5.188 6.072 1.00 0.19 H new ATOM 0 HA ASP A 1 -0.556 -5.872 5.103 1.00 0.16 H new ATOM 0 HB2 ASP A 1 -3.141 -5.423 3.514 1.00 0.43 H new ATOM 0 HB3 ASP A 1 -1.651 -6.129 2.920 1.00 0.43 H new ATOM 15 N ARG A 2 -1.444 -2.932 5.460 1.00 0.12 N ATOM 16 CA ARG A 2 -1.283 -1.529 5.094 1.00 0.08 C ATOM 17 C ARG A 2 0.066 -1.031 5.595 1.00 0.13 C ATOM 18 O ARG A 2 0.157 -0.014 6.275 1.00 0.22 O ATOM 19 CB ARG A 2 -2.453 -0.698 5.633 1.00 0.17 C ATOM 20 CG ARG A 2 -2.523 0.663 4.921 1.00 0.18 C ATOM 21 CD ARG A 2 -3.606 1.543 5.551 1.00 0.25 C ATOM 22 NE ARG A 2 -3.256 1.917 6.930 1.00 1.68 N ATOM 23 CZ ARG A 2 -4.108 2.398 7.845 1.00 2.46 C ATOM 24 NH1 ARG A 2 -5.391 2.585 7.533 1.00 2.27 N ATOM 25 NH2 ARG A 2 -3.676 2.691 9.072 1.00 4.04 N ATOM 0 H ARG A 2 -1.791 -3.082 6.407 1.00 0.12 H new ATOM 0 HA ARG A 2 -1.297 -1.421 4.009 1.00 0.08 H new ATOM 0 HB2 ARG A 2 -3.388 -1.239 5.488 1.00 0.17 H new ATOM 0 HB3 ARG A 2 -2.335 -0.548 6.706 1.00 0.17 H new ATOM 0 HG2 ARG A 2 -1.557 1.164 4.985 1.00 0.18 H new ATOM 0 HG3 ARG A 2 -2.736 0.516 3.862 1.00 0.18 H new ATOM 0 HD2 ARG A 2 -3.741 2.443 4.951 1.00 0.25 H new ATOM 0 HD3 ARG A 2 -4.558 1.011 5.547 1.00 0.25 H new ATOM 0 HE ARG A 2 -2.283 1.800 7.213 1.00 1.68 H new ATOM 0 HH11 ARG A 2 -5.726 2.362 6.596 1.00 2.27 H new ATOM 0 HH12 ARG A 2 -6.038 2.951 8.232 1.00 2.27 H new ATOM 0 HH21 ARG A 2 -2.696 2.549 9.315 1.00 4.04 H new ATOM 0 HH22 ARG A 2 -4.326 3.057 9.768 1.00 4.04 H new ATOM 39 N VAL A 3 1.108 -1.781 5.254 1.00 0.12 N ATOM 40 CA VAL A 3 2.495 -1.421 5.501 1.00 0.16 C ATOM 41 C VAL A 3 3.112 -0.929 4.201 1.00 0.15 C ATOM 42 O VAL A 3 4.033 -0.119 4.221 1.00 0.18 O ATOM 43 CB VAL A 3 3.221 -2.635 6.109 1.00 0.18 C ATOM 44 CG1 VAL A 3 4.748 -2.505 6.103 1.00 0.25 C ATOM 45 CG2 VAL A 3 2.751 -2.816 7.558 1.00 0.24 C ATOM 0 H VAL A 3 1.006 -2.681 4.785 1.00 0.12 H new ATOM 0 HA VAL A 3 2.583 -0.607 6.221 1.00 0.16 H new ATOM 0 HB VAL A 3 2.972 -3.495 5.487 1.00 0.18 H new ATOM 0 HG11 VAL A 3 5.191 -3.397 6.546 1.00 0.25 H new ATOM 0 HG12 VAL A 3 5.100 -2.397 5.077 1.00 0.25 H new ATOM 0 HG13 VAL A 3 5.041 -1.629 6.681 1.00 0.25 H new ATOM 0 HG21 VAL A 3 3.258 -3.673 8.001 1.00 0.24 H new ATOM 0 HG22 VAL A 3 2.986 -1.919 8.132 1.00 0.24 H new ATOM 0 HG23 VAL A 3 1.674 -2.984 7.573 1.00 0.24 H new ATOM 55 N TYR A 4 2.603 -1.400 3.064 1.00 0.13 N ATOM 56 CA TYR A 4 3.188 -1.087 1.784 1.00 0.16 C ATOM 57 C TYR A 4 2.110 -1.153 0.723 1.00 0.15 C ATOM 58 O TYR A 4 1.911 -2.186 0.091 1.00 0.21 O ATOM 59 CB TYR A 4 4.306 -2.092 1.530 1.00 0.23 C ATOM 60 CG TYR A 4 4.987 -1.911 0.189 1.00 0.45 C ATOM 61 CD1 TYR A 4 5.839 -0.812 -0.023 1.00 2.39 C ATOM 62 CD2 TYR A 4 4.719 -2.804 -0.864 1.00 1.71 C ATOM 63 CE1 TYR A 4 6.426 -0.605 -1.285 1.00 2.64 C ATOM 64 CE2 TYR A 4 5.306 -2.609 -2.124 1.00 1.60 C ATOM 65 CZ TYR A 4 6.166 -1.510 -2.341 1.00 1.01 C ATOM 66 OH TYR A 4 6.717 -1.324 -3.573 1.00 1.29 O ATOM 0 H TYR A 4 1.781 -2.003 3.015 1.00 0.13 H new ATOM 0 HA TYR A 4 3.608 -0.082 1.762 1.00 0.16 H new ATOM 0 HB2 TYR A 4 5.050 -2.004 2.322 1.00 0.23 H new ATOM 0 HB3 TYR A 4 3.897 -3.101 1.588 1.00 0.23 H new ATOM 0 HD1 TYR A 4 6.043 -0.125 0.785 1.00 2.39 H new ATOM 0 HD2 TYR A 4 4.059 -3.643 -0.702 1.00 1.71 H new ATOM 0 HE1 TYR A 4 7.074 0.244 -1.447 1.00 2.64 H new ATOM 0 HE2 TYR A 4 5.100 -3.300 -2.928 1.00 1.60 H new ATOM 0 HH TYR A 4 6.429 -2.044 -4.172 1.00 1.29 H new ATOM 76 N ILE A 5 1.404 -0.039 0.545 1.00 0.12 N ATOM 77 CA ILE A 5 0.336 0.083 -0.425 1.00 0.15 C ATOM 78 C ILE A 5 0.764 1.174 -1.383 1.00 0.15 C ATOM 79 O ILE A 5 1.189 2.242 -0.946 1.00 0.17 O ATOM 80 CB ILE A 5 -0.997 0.414 0.276 1.00 0.15 C ATOM 81 CG1 ILE A 5 -1.362 -0.674 1.295 1.00 0.20 C ATOM 82 CG2 ILE A 5 -2.150 0.577 -0.728 1.00 0.22 C ATOM 83 CD1 ILE A 5 -1.372 -2.064 0.661 1.00 0.22 C ATOM 0 H ILE A 5 1.566 0.813 1.082 1.00 0.12 H new ATOM 0 HA ILE A 5 0.165 -0.849 -0.963 1.00 0.15 H new ATOM 0 HB ILE A 5 -0.854 1.364 0.791 1.00 0.15 H new ATOM 0 HG12 ILE A 5 -0.648 -0.655 2.118 1.00 0.20 H new ATOM 0 HG13 ILE A 5 -2.343 -0.461 1.719 1.00 0.20 H new ATOM 0 HG21 ILE A 5 -3.070 0.809 -0.191 1.00 0.22 H new ATOM 0 HG22 ILE A 5 -1.919 1.387 -1.419 1.00 0.22 H new ATOM 0 HG23 ILE A 5 -2.280 -0.350 -1.286 1.00 0.22 H new ATOM 0 HD11 ILE A 5 -1.635 -2.806 1.415 1.00 0.22 H new ATOM 0 HD12 ILE A 5 -2.105 -2.091 -0.145 1.00 0.22 H new ATOM 0 HD13 ILE A 5 -0.383 -2.288 0.260 1.00 0.22 H new ATOM 95 N HIS A 6 0.654 0.903 -2.681 1.00 0.20 N ATOM 96 CA HIS A 6 1.052 1.836 -3.715 1.00 0.29 C ATOM 97 C HIS A 6 -0.137 2.051 -4.662 1.00 0.37 C ATOM 98 O HIS A 6 -0.168 1.534 -5.776 1.00 0.56 O ATOM 99 CB HIS A 6 2.321 1.304 -4.400 1.00 0.40 C ATOM 100 CG HIS A 6 2.228 -0.133 -4.847 1.00 0.47 C ATOM 101 ND1 HIS A 6 1.438 -0.597 -5.869 1.00 0.49 N ATOM 102 CD2 HIS A 6 2.828 -1.217 -4.266 1.00 0.57 C ATOM 103 CE1 HIS A 6 1.528 -1.930 -5.884 1.00 0.60 C ATOM 104 NE2 HIS A 6 2.372 -2.360 -4.932 1.00 0.65 N ATOM 0 H HIS A 6 0.283 0.023 -3.040 1.00 0.20 H new ATOM 0 HA HIS A 6 1.310 2.816 -3.313 1.00 0.29 H new ATOM 0 HB2 HIS A 6 2.541 1.928 -5.266 1.00 0.40 H new ATOM 0 HB3 HIS A 6 3.161 1.405 -3.712 1.00 0.40 H new ATOM 0 HD1 HIS A 6 0.881 -0.026 -6.504 1.00 0.49 H new ATOM 0 HD2 HIS A 6 3.527 -1.194 -3.443 1.00 0.57 H new ATOM 0 HE1 HIS A 6 0.995 -2.574 -6.568 1.00 0.60 H new ATOM 112 N PRO A 7 -1.165 2.784 -4.220 1.00 0.29 N ATOM 113 CA PRO A 7 -2.355 3.009 -5.010 1.00 0.36 C ATOM 114 C PRO A 7 -2.012 4.020 -6.100 1.00 0.38 C ATOM 115 O PRO A 7 -2.092 5.228 -5.894 1.00 0.67 O ATOM 116 CB PRO A 7 -3.407 3.505 -4.021 1.00 0.37 C ATOM 117 CG PRO A 7 -2.585 4.191 -2.930 1.00 0.30 C ATOM 118 CD PRO A 7 -1.208 3.529 -2.982 1.00 0.22 C ATOM 0 HA PRO A 7 -2.736 2.124 -5.520 1.00 0.36 H new ATOM 0 HB2 PRO A 7 -4.104 4.198 -4.492 1.00 0.37 H new ATOM 0 HB3 PRO A 7 -3.998 2.682 -3.619 1.00 0.37 H new ATOM 0 HG2 PRO A 7 -2.512 5.264 -3.109 1.00 0.30 H new ATOM 0 HG3 PRO A 7 -3.046 4.062 -1.951 1.00 0.30 H new ATOM 0 HD2 PRO A 7 -0.415 4.276 -2.950 1.00 0.22 H new ATOM 0 HD3 PRO A 7 -1.060 2.870 -2.126 1.00 0.22 H new ATOM 126 N PHE A 8 -1.573 3.485 -7.236 1.00 0.31 N ATOM 127 CA PHE A 8 -1.322 4.205 -8.466 1.00 0.41 C ATOM 128 C PHE A 8 -2.663 4.561 -9.096 1.00 1.73 C ATOM 129 O PHE A 8 -2.766 5.689 -9.625 1.00 2.85 O ATOM 130 CB PHE A 8 -0.487 3.297 -9.375 1.00 2.20 C ATOM 131 CG PHE A 8 -0.386 3.745 -10.819 1.00 3.40 C ATOM 132 CD1 PHE A 8 0.624 4.636 -11.224 1.00 4.09 C ATOM 133 CD2 PHE A 8 -1.306 3.256 -11.765 1.00 4.57 C ATOM 134 CE1 PHE A 8 0.721 5.024 -12.573 1.00 5.24 C ATOM 135 CE2 PHE A 8 -1.208 3.640 -13.113 1.00 5.63 C ATOM 136 CZ PHE A 8 -0.192 4.522 -13.518 1.00 5.76 C ATOM 137 OXT PHE A 8 -3.553 3.682 -9.050 1.00 2.64 O ATOM 0 H PHE A 8 -1.375 2.488 -7.320 1.00 0.31 H new ATOM 0 HA PHE A 8 -0.772 5.131 -8.297 1.00 0.41 H new ATOM 0 HB2 PHE A 8 0.519 3.224 -8.963 1.00 2.20 H new ATOM 0 HB3 PHE A 8 -0.914 2.295 -9.352 1.00 2.20 H new ATOM 0 HD1 PHE A 8 1.325 5.023 -10.499 1.00 4.09 H new ATOM 0 HD2 PHE A 8 -2.091 2.583 -11.453 1.00 4.57 H new ATOM 0 HE1 PHE A 8 1.497 5.708 -12.883 1.00 5.24 H new ATOM 0 HE2 PHE A 8 -1.913 3.258 -13.837 1.00 5.63 H new ATOM 0 HZ PHE A 8 -0.112 4.814 -14.555 1.00 5.76 H new