USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 89 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 Set 1.1: A 4 TYR OH : rot 177:sc= 0.125 USER MOD Set 1.2: A 9 HIS : no HD1:sc= 0.121 K(o=0.25,f=-0.39) USER MOD Single : A 1 ASP N :NH3+ 155:sc= 1.07 (180deg=0.659) USER MOD Single : A 6 HIS : no HD1:sc= -0.986 K(o=-0.99,f=-2) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -5.219 -9.167 -5.264 1.00 1.48 N ATOM 2 CA ASP A 1 -4.038 -8.964 -4.399 1.00 0.35 C ATOM 3 C ASP A 1 -3.555 -7.538 -4.577 1.00 0.32 C ATOM 4 O ASP A 1 -4.239 -6.763 -5.243 1.00 0.50 O ATOM 5 CB ASP A 1 -2.944 -9.987 -4.707 1.00 1.96 C ATOM 6 CG ASP A 1 -3.470 -11.361 -4.332 1.00 2.46 C ATOM 7 OD1 ASP A 1 -4.507 -11.714 -4.935 1.00 2.43 O ATOM 8 OD2 ASP A 1 -2.909 -11.960 -3.395 1.00 3.84 O ATOM 0 H1 ASP A 1 -5.312 -10.177 -5.494 1.00 1.48 H new ATOM 0 H2 ASP A 1 -6.073 -8.845 -4.766 1.00 1.48 H new ATOM 0 H3 ASP A 1 -5.104 -8.622 -6.142 1.00 1.48 H new ATOM 0 HA ASP A 1 -4.309 -9.119 -3.355 1.00 0.35 H new ATOM 0 HB2 ASP A 1 -2.679 -9.955 -5.764 1.00 1.96 H new ATOM 0 HB3 ASP A 1 -2.039 -9.759 -4.144 1.00 1.96 H new ATOM 15 N ARG A 2 -2.413 -7.164 -3.995 1.00 0.25 N ATOM 16 CA ARG A 2 -1.914 -5.803 -4.071 1.00 0.24 C ATOM 17 C ARG A 2 -0.418 -5.871 -4.360 1.00 0.22 C ATOM 18 O ARG A 2 0.321 -6.476 -3.592 1.00 0.34 O ATOM 19 CB ARG A 2 -2.218 -5.113 -2.734 1.00 0.39 C ATOM 20 CG ARG A 2 -2.187 -3.583 -2.849 1.00 0.93 C ATOM 21 CD ARG A 2 -3.520 -2.919 -2.467 1.00 1.04 C ATOM 22 NE ARG A 2 -4.025 -1.988 -3.487 1.00 1.47 N ATOM 23 CZ ARG A 2 -3.508 -0.791 -3.802 1.00 2.40 C ATOM 24 NH1 ARG A 2 -2.320 -0.409 -3.331 1.00 3.36 N ATOM 25 NH2 ARG A 2 -4.194 0.030 -4.599 1.00 3.09 N ATOM 0 H ARG A 2 -1.817 -7.797 -3.462 1.00 0.25 H new ATOM 0 HA ARG A 2 -2.389 -5.227 -4.865 1.00 0.24 H new ATOM 0 HB2 ARG A 2 -3.199 -5.429 -2.379 1.00 0.39 H new ATOM 0 HB3 ARG A 2 -1.491 -5.434 -1.988 1.00 0.39 H new ATOM 0 HG2 ARG A 2 -1.397 -3.193 -2.207 1.00 0.93 H new ATOM 0 HG3 ARG A 2 -1.931 -3.307 -3.872 1.00 0.93 H new ATOM 0 HD2 ARG A 2 -4.266 -3.694 -2.293 1.00 1.04 H new ATOM 0 HD3 ARG A 2 -3.393 -2.382 -1.527 1.00 1.04 H new ATOM 0 HE ARG A 2 -4.852 -2.282 -4.007 1.00 1.47 H new ATOM 0 HH11 ARG A 2 -1.789 -1.031 -2.721 1.00 3.36 H new ATOM 0 HH12 ARG A 2 -1.942 0.505 -3.581 1.00 3.36 H new ATOM 0 HH21 ARG A 2 -5.103 -0.255 -4.963 1.00 3.09 H new ATOM 0 HH22 ARG A 2 -3.809 0.942 -4.844 1.00 3.09 H new ATOM 39 N VAL A 3 0.025 -5.274 -5.467 1.00 0.20 N ATOM 40 CA VAL A 3 1.433 -5.270 -5.861 1.00 0.18 C ATOM 41 C VAL A 3 2.244 -4.373 -4.932 1.00 0.16 C ATOM 42 O VAL A 3 3.445 -4.565 -4.772 1.00 0.17 O ATOM 43 CB VAL A 3 1.548 -4.861 -7.343 1.00 0.20 C ATOM 44 CG1 VAL A 3 2.999 -4.767 -7.826 1.00 0.26 C ATOM 45 CG2 VAL A 3 0.831 -5.895 -8.222 1.00 0.25 C ATOM 0 H VAL A 3 -0.585 -4.778 -6.117 1.00 0.20 H new ATOM 0 HA VAL A 3 1.853 -6.271 -5.764 1.00 0.18 H new ATOM 0 HB VAL A 3 1.092 -3.874 -7.425 1.00 0.20 H new ATOM 0 HG11 VAL A 3 3.015 -4.475 -8.876 1.00 0.26 H new ATOM 0 HG12 VAL A 3 3.532 -4.022 -7.235 1.00 0.26 H new ATOM 0 HG13 VAL A 3 3.484 -5.736 -7.711 1.00 0.26 H new ATOM 0 HG21 VAL A 3 0.914 -5.603 -9.269 1.00 0.25 H new ATOM 0 HG22 VAL A 3 1.290 -6.873 -8.081 1.00 0.25 H new ATOM 0 HG23 VAL A 3 -0.221 -5.944 -7.942 1.00 0.25 H new ATOM 55 N TYR A 4 1.594 -3.390 -4.313 1.00 0.14 N ATOM 56 CA TYR A 4 2.255 -2.431 -3.460 1.00 0.12 C ATOM 57 C TYR A 4 1.278 -2.066 -2.352 1.00 0.18 C ATOM 58 O TYR A 4 0.187 -1.561 -2.623 1.00 0.40 O ATOM 59 CB TYR A 4 2.659 -1.236 -4.326 1.00 0.11 C ATOM 60 CG TYR A 4 2.853 0.068 -3.571 1.00 0.15 C ATOM 61 CD1 TYR A 4 3.741 0.141 -2.482 1.00 1.59 C ATOM 62 CD2 TYR A 4 2.102 1.203 -3.936 1.00 1.76 C ATOM 63 CE1 TYR A 4 3.867 1.337 -1.751 1.00 1.56 C ATOM 64 CE2 TYR A 4 2.227 2.403 -3.215 1.00 1.82 C ATOM 65 CZ TYR A 4 3.109 2.473 -2.112 1.00 0.30 C ATOM 66 OH TYR A 4 3.222 3.625 -1.394 1.00 0.37 O ATOM 0 H TYR A 4 0.588 -3.244 -4.396 1.00 0.14 H new ATOM 0 HA TYR A 4 3.162 -2.818 -2.995 1.00 0.12 H new ATOM 0 HB2 TYR A 4 3.586 -1.479 -4.845 1.00 0.11 H new ATOM 0 HB3 TYR A 4 1.896 -1.086 -5.090 1.00 0.11 H new ATOM 0 HD1 TYR A 4 4.327 -0.723 -2.206 1.00 1.59 H new ATOM 0 HD2 TYR A 4 1.425 1.150 -4.776 1.00 1.76 H new ATOM 0 HE1 TYR A 4 4.545 1.386 -0.912 1.00 1.56 H new ATOM 0 HE2 TYR A 4 1.651 3.270 -3.503 1.00 1.82 H new ATOM 0 HH TYR A 4 2.669 4.322 -1.805 1.00 0.37 H new ATOM 76 N ILE A 5 1.660 -2.368 -1.114 1.00 0.10 N ATOM 77 CA ILE A 5 0.917 -2.024 0.082 1.00 0.08 C ATOM 78 C ILE A 5 1.604 -0.817 0.684 1.00 0.06 C ATOM 79 O ILE A 5 2.815 -0.650 0.550 1.00 0.09 O ATOM 80 CB ILE A 5 0.894 -3.224 1.060 1.00 0.11 C ATOM 81 CG1 ILE A 5 -0.397 -4.045 0.907 1.00 0.16 C ATOM 82 CG2 ILE A 5 1.114 -2.885 2.548 1.00 0.13 C ATOM 83 CD1 ILE A 5 -1.679 -3.239 1.152 1.00 0.17 C ATOM 0 H ILE A 5 2.523 -2.875 -0.916 1.00 0.10 H new ATOM 0 HA ILE A 5 -0.124 -1.789 -0.141 1.00 0.08 H new ATOM 0 HB ILE A 5 1.763 -3.811 0.762 1.00 0.11 H new ATOM 0 HG12 ILE A 5 -0.431 -4.466 -0.098 1.00 0.16 H new ATOM 0 HG13 ILE A 5 -0.368 -4.883 1.603 1.00 0.16 H new ATOM 0 HG21 ILE A 5 1.078 -3.800 3.139 1.00 0.13 H new ATOM 0 HG22 ILE A 5 2.087 -2.411 2.673 1.00 0.13 H new ATOM 0 HG23 ILE A 5 0.333 -2.204 2.885 1.00 0.13 H new ATOM 0 HD11 ILE A 5 -2.546 -3.887 1.026 1.00 0.17 H new ATOM 0 HD12 ILE A 5 -1.669 -2.840 2.166 1.00 0.17 H new ATOM 0 HD13 ILE A 5 -1.734 -2.417 0.439 1.00 0.17 H new ATOM 95 N HIS A 6 0.829 -0.021 1.409 1.00 0.07 N ATOM 96 CA HIS A 6 1.373 0.984 2.287 1.00 0.09 C ATOM 97 C HIS A 6 0.561 0.954 3.573 1.00 0.12 C ATOM 98 O HIS A 6 -0.663 0.855 3.517 1.00 0.14 O ATOM 99 CB HIS A 6 1.326 2.361 1.615 1.00 0.10 C ATOM 100 CG HIS A 6 -0.068 2.861 1.313 1.00 0.11 C ATOM 101 ND1 HIS A 6 -0.941 3.489 2.183 1.00 0.13 N ATOM 102 CD2 HIS A 6 -0.677 2.806 0.090 1.00 0.15 C ATOM 103 CE1 HIS A 6 -2.067 3.756 1.495 1.00 0.18 C ATOM 104 NE2 HIS A 6 -1.951 3.365 0.216 1.00 0.20 N ATOM 0 H HIS A 6 -0.190 -0.060 1.399 1.00 0.07 H new ATOM 0 HA HIS A 6 2.420 0.783 2.512 1.00 0.09 H new ATOM 0 HB2 HIS A 6 1.826 3.084 2.260 1.00 0.10 H new ATOM 0 HB3 HIS A 6 1.893 2.317 0.685 1.00 0.10 H new ATOM 0 HD2 HIS A 6 -0.248 2.401 -0.815 1.00 0.15 H new ATOM 0 HE1 HIS A 6 -2.946 4.222 1.916 1.00 0.18 H new ATOM 0 HE2 HIS A 6 -2.653 3.458 -0.518 1.00 0.20 H new ATOM 112 N PRO A 7 1.206 1.066 4.738 1.00 0.13 N ATOM 113 CA PRO A 7 0.505 1.349 5.974 1.00 0.15 C ATOM 114 C PRO A 7 -0.018 2.776 6.008 1.00 0.15 C ATOM 115 O PRO A 7 -0.916 3.106 6.775 1.00 0.18 O ATOM 116 CB PRO A 7 1.503 1.029 7.086 1.00 0.16 C ATOM 117 CG PRO A 7 2.866 1.258 6.430 1.00 0.16 C ATOM 118 CD PRO A 7 2.640 0.988 4.943 1.00 0.14 C ATOM 0 HA PRO A 7 -0.394 0.744 6.091 1.00 0.15 H new ATOM 0 HB2 PRO A 7 1.361 1.678 7.950 1.00 0.16 H new ATOM 0 HB3 PRO A 7 1.395 0.003 7.437 1.00 0.16 H new ATOM 0 HG2 PRO A 7 3.218 2.276 6.597 1.00 0.16 H new ATOM 0 HG3 PRO A 7 3.620 0.588 6.843 1.00 0.16 H new ATOM 0 HD2 PRO A 7 3.163 1.721 4.329 1.00 0.14 H new ATOM 0 HD3 PRO A 7 3.022 0.007 4.662 1.00 0.14 H new ATOM 126 N PHE A 8 0.555 3.621 5.163 1.00 0.13 N ATOM 127 CA PHE A 8 0.353 5.048 5.184 1.00 0.12 C ATOM 128 C PHE A 8 1.035 5.590 3.932 1.00 0.11 C ATOM 129 O PHE A 8 2.226 5.368 3.728 1.00 0.12 O ATOM 130 CB PHE A 8 0.966 5.586 6.481 1.00 0.15 C ATOM 131 CG PHE A 8 1.247 7.077 6.510 1.00 0.17 C ATOM 132 CD1 PHE A 8 0.194 8.002 6.371 1.00 1.63 C ATOM 133 CD2 PHE A 8 2.561 7.542 6.704 1.00 1.75 C ATOM 134 CE1 PHE A 8 0.461 9.382 6.425 1.00 1.62 C ATOM 135 CE2 PHE A 8 2.824 8.922 6.754 1.00 1.77 C ATOM 136 CZ PHE A 8 1.773 9.842 6.609 1.00 0.27 C ATOM 0 H PHE A 8 1.190 3.316 4.426 1.00 0.13 H new ATOM 0 HA PHE A 8 -0.695 5.349 5.172 1.00 0.12 H new ATOM 0 HB2 PHE A 8 0.294 5.346 7.305 1.00 0.15 H new ATOM 0 HB3 PHE A 8 1.900 5.056 6.666 1.00 0.15 H new ATOM 0 HD1 PHE A 8 -0.817 7.652 6.223 1.00 1.63 H new ATOM 0 HD2 PHE A 8 3.371 6.836 6.815 1.00 1.75 H new ATOM 0 HE1 PHE A 8 -0.348 10.090 6.324 1.00 1.62 H new ATOM 0 HE2 PHE A 8 3.834 9.274 6.904 1.00 1.77 H new ATOM 0 HZ PHE A 8 1.975 10.903 6.639 1.00 0.27 H new ATOM 146 N HIS A 9 0.251 6.221 3.064 1.00 0.12 N ATOM 147 CA HIS A 9 0.699 6.904 1.860 1.00 0.12 C ATOM 148 C HIS A 9 -0.319 8.023 1.678 1.00 0.14 C ATOM 149 O HIS A 9 -1.054 8.059 0.693 1.00 0.27 O ATOM 150 CB HIS A 9 0.740 5.932 0.674 1.00 0.14 C ATOM 151 CG HIS A 9 1.349 6.484 -0.589 1.00 0.19 C ATOM 152 ND1 HIS A 9 2.691 6.503 -0.900 1.00 1.79 N ATOM 153 CD2 HIS A 9 0.661 6.961 -1.673 1.00 1.46 C ATOM 154 CE1 HIS A 9 2.807 6.988 -2.150 1.00 1.29 C ATOM 155 NE2 HIS A 9 1.599 7.264 -2.665 1.00 0.73 N ATOM 0 H HIS A 9 -0.760 6.271 3.188 1.00 0.12 H new ATOM 0 HA HIS A 9 1.713 7.298 1.930 1.00 0.12 H new ATOM 0 HB2 HIS A 9 1.300 5.046 0.971 1.00 0.14 H new ATOM 0 HB3 HIS A 9 -0.277 5.608 0.456 1.00 0.14 H new ATOM 0 HD2 HIS A 9 -0.410 7.081 -1.748 1.00 1.46 H new ATOM 0 HE1 HIS A 9 3.744 7.135 -2.667 1.00 1.29 H new ATOM 0 HE2 HIS A 9 1.403 7.625 -3.599 1.00 0.73 H new ATOM 163 N LEU A 10 -0.441 8.859 2.711 1.00 0.14 N ATOM 164 CA LEU A 10 -1.413 9.933 2.783 1.00 0.18 C ATOM 165 C LEU A 10 -0.628 11.213 3.035 1.00 0.27 C ATOM 166 O LEU A 10 -1.199 12.290 2.777 1.00 1.38 O ATOM 167 CB LEU A 10 -2.422 9.735 3.928 1.00 0.41 C ATOM 168 CG LEU A 10 -3.172 8.399 3.943 1.00 0.67 C ATOM 169 CD1 LEU A 10 -3.842 8.211 5.307 1.00 1.00 C ATOM 170 CD2 LEU A 10 -4.240 8.359 2.851 1.00 0.89 C ATOM 171 OXT LEU A 10 0.511 11.071 3.536 1.00 1.42 O ATOM 0 H LEU A 10 0.153 8.800 3.538 1.00 0.14 H new ATOM 0 HA LEU A 10 -1.985 9.964 1.856 1.00 0.18 H new ATOM 0 HB2 LEU A 10 -1.892 9.841 4.874 1.00 0.41 H new ATOM 0 HB3 LEU A 10 -3.156 10.540 3.881 1.00 0.41 H new ATOM 0 HG LEU A 10 -2.456 7.598 3.759 1.00 0.67 H new ATOM 0 HD11 LEU A 10 -4.377 7.261 5.322 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -3.082 8.212 6.089 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -4.544 9.026 5.483 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -4.758 7.400 2.883 1.00 0.89 H new ATOM 0 HD22 LEU A 10 -4.957 9.164 3.013 1.00 0.89 H new ATOM 0 HD23 LEU A 10 -3.769 8.484 1.876 1.00 0.89 H new TER 183 LEU A 10