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+ -172:sc= 0.514 (180deg=0.482) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HE2:sc= -0.0257 K(o=-0.026,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.332 -5.490 6.242 1.00 0.20 N ATOM 2 CA ASP A 1 -1.559 -5.398 4.982 1.00 0.21 C ATOM 3 C ASP A 1 -1.201 -3.956 4.600 1.00 0.16 C ATOM 4 O ASP A 1 -0.693 -3.717 3.510 1.00 0.21 O ATOM 5 CB ASP A 1 -2.319 -6.082 3.836 1.00 0.47 C ATOM 6 CG ASP A 1 -2.649 -7.523 4.205 1.00 0.57 C ATOM 7 OD1 ASP A 1 -2.106 -7.948 5.250 1.00 1.67 O ATOM 8 OD2 ASP A 1 -3.490 -8.124 3.511 1.00 2.07 O ATOM 0 H1 ASP A 1 -2.427 -6.488 6.519 1.00 0.20 H new ATOM 0 H2 ASP A 1 -1.836 -4.968 6.993 1.00 0.20 H new ATOM 0 H3 ASP A 1 -3.277 -5.078 6.101 1.00 0.20 H new ATOM 0 HA ASP A 1 -0.617 -5.918 5.156 1.00 0.21 H new ATOM 0 HB2 ASP A 1 -3.237 -5.535 3.622 1.00 0.47 H new ATOM 0 HB3 ASP A 1 -1.717 -6.061 2.928 1.00 0.47 H new ATOM 15 N ARG A 2 -1.410 -2.955 5.467 1.00 0.10 N ATOM 16 CA ARG A 2 -1.272 -1.556 5.075 1.00 0.09 C ATOM 17 C ARG A 2 0.092 -1.048 5.524 1.00 0.10 C ATOM 18 O ARG A 2 0.207 0.004 6.142 1.00 0.14 O ATOM 19 CB ARG A 2 -2.436 -0.726 5.640 1.00 0.16 C ATOM 20 CG ARG A 2 -2.541 0.631 4.923 1.00 0.18 C ATOM 21 CD ARG A 2 -3.642 1.508 5.529 1.00 0.26 C ATOM 22 NE ARG A 2 -4.985 0.962 5.275 1.00 2.26 N ATOM 23 CZ ARG A 2 -6.132 1.648 5.378 1.00 3.05 C ATOM 24 NH1 ARG A 2 -6.118 2.922 5.771 1.00 2.38 N ATOM 25 NH2 ARG A 2 -7.291 1.058 5.084 1.00 5.05 N ATOM 0 H ARG A 2 -1.675 -3.094 6.442 1.00 0.10 H new ATOM 0 HA ARG A 2 -1.323 -1.457 3.991 1.00 0.09 H new ATOM 0 HB2 ARG A 2 -3.370 -1.276 5.525 1.00 0.16 H new ATOM 0 HB3 ARG A 2 -2.290 -0.567 6.708 1.00 0.16 H new ATOM 0 HG2 ARG A 2 -1.585 1.151 4.986 1.00 0.18 H new ATOM 0 HG3 ARG A 2 -2.746 0.469 3.865 1.00 0.18 H new ATOM 0 HD2 ARG A 2 -3.484 1.597 6.604 1.00 0.26 H new ATOM 0 HD3 ARG A 2 -3.575 2.513 5.113 1.00 0.26 H new ATOM 0 HE ARG A 2 -5.048 -0.018 4.998 1.00 2.26 H new ATOM 0 HH11 ARG A 2 -5.233 3.377 5.994 1.00 2.38 H new ATOM 0 HH12 ARG A 2 -6.992 3.441 5.848 1.00 2.38 H new ATOM 0 HH21 ARG A 2 -7.305 0.084 4.781 1.00 5.05 H new ATOM 0 HH22 ARG A 2 -8.164 1.580 5.163 1.00 5.05 H new ATOM 39 N VAL A 3 1.126 -1.821 5.216 1.00 0.11 N ATOM 40 CA VAL A 3 2.509 -1.451 5.475 1.00 0.15 C ATOM 41 C VAL A 3 3.131 -0.932 4.188 1.00 0.14 C ATOM 42 O VAL A 3 4.052 -0.123 4.227 1.00 0.19 O ATOM 43 CB VAL A 3 3.244 -2.660 6.078 1.00 0.17 C ATOM 44 CG1 VAL A 3 4.770 -2.525 6.063 1.00 0.23 C ATOM 45 CG2 VAL A 3 2.780 -2.835 7.529 1.00 0.23 C ATOM 0 H VAL A 3 1.025 -2.734 4.773 1.00 0.11 H new ATOM 0 HA VAL A 3 2.582 -0.644 6.204 1.00 0.15 H new ATOM 0 HB VAL A 3 2.999 -3.523 5.460 1.00 0.17 H new ATOM 0 HG11 VAL A 3 5.218 -3.415 6.504 1.00 0.23 H new ATOM 0 HG12 VAL A 3 5.116 -2.416 5.035 1.00 0.23 H new ATOM 0 HG13 VAL A 3 5.063 -1.648 6.639 1.00 0.23 H new ATOM 0 HG21 VAL A 3 3.291 -3.689 7.974 1.00 0.23 H new ATOM 0 HG22 VAL A 3 3.015 -1.935 8.097 1.00 0.23 H new ATOM 0 HG23 VAL A 3 1.704 -3.006 7.549 1.00 0.23 H new ATOM 55 N TYR A 4 2.625 -1.379 3.040 1.00 0.11 N ATOM 56 CA TYR A 4 3.212 -1.032 1.768 1.00 0.16 C ATOM 57 C TYR A 4 2.137 -1.096 0.703 1.00 0.16 C ATOM 58 O TYR A 4 1.973 -2.109 0.030 1.00 0.26 O ATOM 59 CB TYR A 4 4.348 -2.012 1.497 1.00 0.23 C ATOM 60 CG TYR A 4 4.999 -1.829 0.141 1.00 0.46 C ATOM 61 CD1 TYR A 4 5.682 -0.635 -0.155 1.00 2.42 C ATOM 62 CD2 TYR A 4 4.864 -2.824 -0.844 1.00 1.70 C ATOM 63 CE1 TYR A 4 6.226 -0.435 -1.435 1.00 2.63 C ATOM 64 CE2 TYR A 4 5.412 -2.635 -2.124 1.00 1.62 C ATOM 65 CZ TYR A 4 6.099 -1.436 -2.425 1.00 0.97 C ATOM 66 OH TYR A 4 6.611 -1.224 -3.669 1.00 1.23 O ATOM 0 H TYR A 4 1.806 -1.984 2.976 1.00 0.11 H new ATOM 0 HA TYR A 4 3.618 -0.020 1.768 1.00 0.16 H new ATOM 0 HB2 TYR A 4 5.106 -1.900 2.272 1.00 0.23 H new ATOM 0 HB3 TYR A 4 3.964 -3.029 1.572 1.00 0.23 H new ATOM 0 HD1 TYR A 4 5.788 0.128 0.602 1.00 2.42 H new ATOM 0 HD2 TYR A 4 4.336 -3.738 -0.615 1.00 1.70 H new ATOM 0 HE1 TYR A 4 6.742 0.486 -1.663 1.00 2.63 H new ATOM 0 HE2 TYR A 4 5.309 -3.403 -2.876 1.00 1.62 H new ATOM 0 HH TYR A 4 6.441 -2.009 -4.231 1.00 1.23 H new ATOM 76 N ILE A 5 1.390 -0.003 0.572 1.00 0.12 N ATOM 77 CA ILE A 5 0.323 0.114 -0.401 1.00 0.14 C ATOM 78 C ILE A 5 0.740 1.213 -1.355 1.00 0.15 C ATOM 79 O ILE A 5 1.126 2.294 -0.916 1.00 0.18 O ATOM 80 CB ILE A 5 -1.015 0.414 0.301 1.00 0.14 C ATOM 81 CG1 ILE A 5 -1.367 -0.699 1.299 1.00 0.22 C ATOM 82 CG2 ILE A 5 -2.170 0.581 -0.702 1.00 0.20 C ATOM 83 CD1 ILE A 5 -1.324 -2.084 0.654 1.00 0.26 C ATOM 0 H ILE A 5 1.514 0.831 1.147 1.00 0.12 H new ATOM 0 HA ILE A 5 0.165 -0.814 -0.950 1.00 0.14 H new ATOM 0 HB ILE A 5 -0.886 1.357 0.833 1.00 0.14 H new ATOM 0 HG12 ILE A 5 -0.670 -0.668 2.137 1.00 0.22 H new ATOM 0 HG13 ILE A 5 -2.362 -0.520 1.705 1.00 0.22 H new ATOM 0 HG21 ILE A 5 -3.093 0.791 -0.162 1.00 0.20 H new ATOM 0 HG22 ILE A 5 -1.949 1.407 -1.378 1.00 0.20 H new ATOM 0 HG23 ILE A 5 -2.287 -0.337 -1.278 1.00 0.20 H new ATOM 0 HD11 ILE A 5 -1.580 -2.839 1.397 1.00 0.26 H new ATOM 0 HD12 ILE A 5 -2.040 -2.125 -0.167 1.00 0.26 H new ATOM 0 HD13 ILE A 5 -0.322 -2.276 0.271 1.00 0.26 H new ATOM 95 N HIS A 6 0.658 0.934 -2.654 1.00 0.21 N ATOM 96 CA HIS A 6 1.041 1.873 -3.689 1.00 0.29 C ATOM 97 C HIS A 6 -0.150 2.063 -4.638 1.00 0.35 C ATOM 98 O HIS A 6 -0.170 1.539 -5.749 1.00 0.56 O ATOM 99 CB HIS A 6 2.323 1.370 -4.372 1.00 0.42 C ATOM 100 CG HIS A 6 2.265 -0.066 -4.838 1.00 0.51 C ATOM 101 ND1 HIS A 6 1.501 -0.532 -5.877 1.00 0.53 N ATOM 102 CD2 HIS A 6 2.891 -1.142 -4.271 1.00 0.63 C ATOM 103 CE1 HIS A 6 1.631 -1.862 -5.918 1.00 0.68 C ATOM 104 NE2 HIS A 6 2.482 -2.285 -4.968 1.00 0.74 N ATOM 0 H HIS A 6 0.320 0.041 -3.014 1.00 0.21 H new ATOM 0 HA HIS A 6 1.280 2.857 -3.286 1.00 0.29 H new ATOM 0 HB2 HIS A 6 2.537 2.008 -5.229 1.00 0.42 H new ATOM 0 HB3 HIS A 6 3.156 1.480 -3.678 1.00 0.42 H new ATOM 0 HD1 HIS A 6 0.934 0.036 -6.507 1.00 0.53 H new ATOM 0 HD2 HIS A 6 3.576 -1.115 -3.437 1.00 0.63 H new ATOM 0 HE1 HIS A 6 1.122 -2.508 -6.618 1.00 0.68 H new ATOM 112 N PRO A 7 -1.192 2.781 -4.205 1.00 0.27 N ATOM 113 CA PRO A 7 -2.374 2.989 -5.014 1.00 0.35 C ATOM 114 C PRO A 7 -2.033 4.006 -6.100 1.00 0.37 C ATOM 115 O PRO A 7 -2.165 5.212 -5.905 1.00 0.62 O ATOM 116 CB PRO A 7 -3.453 3.461 -4.043 1.00 0.38 C ATOM 117 CG PRO A 7 -2.670 4.119 -2.905 1.00 0.32 C ATOM 118 CD PRO A 7 -1.268 3.516 -2.961 1.00 0.20 C ATOM 0 HA PRO A 7 -2.731 2.099 -5.532 1.00 0.35 H new ATOM 0 HB2 PRO A 7 -4.135 4.167 -4.517 1.00 0.38 H new ATOM 0 HB3 PRO A 7 -4.056 2.628 -3.682 1.00 0.38 H new ATOM 0 HG2 PRO A 7 -2.635 5.201 -3.029 1.00 0.32 H new ATOM 0 HG3 PRO A 7 -3.141 3.924 -1.942 1.00 0.32 H new ATOM 0 HD2 PRO A 7 -0.507 4.296 -2.923 1.00 0.20 H new ATOM 0 HD3 PRO A 7 -1.093 2.858 -2.109 1.00 0.20 H new ATOM 126 N PHE A 8 -1.535 3.485 -7.219 1.00 0.31 N ATOM 127 CA PHE A 8 -1.291 4.206 -8.451 1.00 0.39 C ATOM 128 C PHE A 8 -2.636 4.453 -9.127 1.00 1.67 C ATOM 129 O PHE A 8 -2.789 5.545 -9.715 1.00 2.78 O ATOM 130 CB PHE A 8 -0.358 3.355 -9.323 1.00 2.13 C ATOM 131 CG PHE A 8 -0.248 3.792 -10.771 1.00 3.35 C ATOM 132 CD1 PHE A 8 -1.168 3.299 -11.714 1.00 4.94 C ATOM 133 CD2 PHE A 8 0.772 4.669 -11.182 1.00 3.65 C ATOM 134 CE1 PHE A 8 -1.066 3.672 -13.064 1.00 6.04 C ATOM 135 CE2 PHE A 8 0.874 5.043 -12.534 1.00 4.78 C ATOM 136 CZ PHE A 8 -0.043 4.543 -13.476 1.00 5.74 C ATOM 137 OXT PHE A 8 -3.475 3.527 -9.059 1.00 2.57 O ATOM 0 H PHE A 8 -1.281 2.500 -7.287 1.00 0.31 H new ATOM 0 HA PHE A 8 -0.812 5.170 -8.277 1.00 0.39 H new ATOM 0 HB2 PHE A 8 0.638 3.367 -8.880 1.00 2.13 H new ATOM 0 HB3 PHE A 8 -0.705 2.322 -9.298 1.00 2.13 H new ATOM 0 HD1 PHE A 8 -1.956 2.631 -11.399 1.00 4.94 H new ATOM 0 HD2 PHE A 8 1.476 5.055 -10.460 1.00 3.65 H new ATOM 0 HE1 PHE A 8 -1.773 3.290 -13.785 1.00 6.04 H new ATOM 0 HE2 PHE A 8 1.658 5.715 -12.849 1.00 4.78 H new ATOM 0 HZ PHE A 8 0.039 4.828 -14.514 1.00 5.74 H new