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 175:sc= 0.217 USER MOD Set 1.2: A 9 HIS : no HD1:sc= 0.187 X(o=0.4,f=0) USER MOD Single : A 1 ASP N :NH3+ 170:sc= 0.684 (180deg=0.613) USER MOD Single : A 6 HIS : no HD1:sc= -0.837 K(o=-0.84,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -5.450 -8.707 -3.966 1.00 1.03 N ATOM 2 CA ASP A 1 -4.074 -8.656 -4.492 1.00 0.22 C ATOM 3 C ASP A 1 -3.621 -7.210 -4.517 1.00 0.20 C ATOM 4 O ASP A 1 -4.395 -6.353 -4.931 1.00 0.33 O ATOM 5 CB ASP A 1 -3.998 -9.260 -5.899 1.00 1.34 C ATOM 6 CG ASP A 1 -4.202 -10.766 -5.820 1.00 1.91 C ATOM 7 OD1 ASP A 1 -4.931 -11.158 -4.882 1.00 2.91 O ATOM 8 OD2 ASP A 1 -3.625 -11.478 -6.664 1.00 3.08 O ATOM 0 H1 ASP A 1 -5.837 -9.663 -4.099 1.00 1.03 H new ATOM 0 H2 ASP A 1 -5.443 -8.474 -2.952 1.00 1.03 H new ATOM 0 H3 ASP A 1 -6.042 -8.020 -4.475 1.00 1.03 H new ATOM 0 HA ASP A 1 -3.420 -9.243 -3.847 1.00 0.22 H new ATOM 0 HB2 ASP A 1 -4.759 -8.813 -6.539 1.00 1.34 H new ATOM 0 HB3 ASP A 1 -3.031 -9.037 -6.350 1.00 1.34 H new ATOM 15 N ARG A 2 -2.394 -6.922 -4.077 1.00 0.18 N ATOM 16 CA ARG A 2 -1.780 -5.612 -4.223 1.00 0.18 C ATOM 17 C ARG A 2 -0.319 -5.855 -4.573 1.00 0.18 C ATOM 18 O ARG A 2 0.347 -6.618 -3.883 1.00 0.28 O ATOM 19 CB ARG A 2 -1.871 -4.813 -2.912 1.00 0.33 C ATOM 20 CG ARG A 2 -3.216 -4.098 -2.700 1.00 0.86 C ATOM 21 CD ARG A 2 -3.046 -2.576 -2.582 1.00 1.16 C ATOM 22 NE ARG A 2 -2.788 -1.935 -3.880 1.00 2.11 N ATOM 23 CZ ARG A 2 -2.632 -0.614 -4.054 1.00 2.99 C ATOM 24 NH1 ARG A 2 -2.647 0.208 -3.004 1.00 3.38 N ATOM 25 NH2 ARG A 2 -2.481 -0.113 -5.282 1.00 4.23 N ATOM 0 H ARG A 2 -1.798 -7.602 -3.606 1.00 0.18 H new ATOM 0 HA ARG A 2 -2.290 -5.035 -4.994 1.00 0.18 H new ATOM 0 HB2 ARG A 2 -1.696 -5.489 -2.075 1.00 0.33 H new ATOM 0 HB3 ARG A 2 -1.072 -4.072 -2.895 1.00 0.33 H new ATOM 0 HG2 ARG A 2 -3.882 -4.325 -3.532 1.00 0.86 H new ATOM 0 HG3 ARG A 2 -3.692 -4.481 -1.797 1.00 0.86 H new ATOM 0 HD2 ARG A 2 -3.945 -2.146 -2.141 1.00 1.16 H new ATOM 0 HD3 ARG A 2 -2.222 -2.357 -1.903 1.00 1.16 H new ATOM 0 HE ARG A 2 -2.723 -2.535 -4.703 1.00 2.11 H new ATOM 0 HH11 ARG A 2 -2.777 -0.167 -2.064 1.00 3.38 H new ATOM 0 HH12 ARG A 2 -2.528 1.212 -3.140 1.00 3.38 H new ATOM 0 HH21 ARG A 2 -2.484 -0.735 -6.090 1.00 4.23 H new ATOM 0 HH22 ARG A 2 -2.363 0.892 -5.412 1.00 4.23 H new ATOM 39 N VAL A 3 0.174 -5.198 -5.622 1.00 0.16 N ATOM 40 CA VAL A 3 1.587 -5.224 -5.982 1.00 0.14 C ATOM 41 C VAL A 3 2.386 -4.322 -5.044 1.00 0.13 C ATOM 42 O VAL A 3 3.602 -4.450 -4.934 1.00 0.20 O ATOM 43 CB VAL A 3 1.739 -4.844 -7.467 1.00 0.15 C ATOM 44 CG1 VAL A 3 3.192 -4.933 -7.946 1.00 0.21 C ATOM 45 CG2 VAL A 3 0.895 -5.794 -8.329 1.00 0.20 C ATOM 0 H VAL A 3 -0.399 -4.631 -6.247 1.00 0.16 H new ATOM 0 HA VAL A 3 1.994 -6.228 -5.861 1.00 0.14 H new ATOM 0 HB VAL A 3 1.404 -3.812 -7.568 1.00 0.15 H new ATOM 0 HG11 VAL A 3 3.246 -4.656 -8.999 1.00 0.21 H new ATOM 0 HG12 VAL A 3 3.811 -4.254 -7.360 1.00 0.21 H new ATOM 0 HG13 VAL A 3 3.555 -5.953 -7.821 1.00 0.21 H new ATOM 0 HG21 VAL A 3 1.003 -5.525 -9.380 1.00 0.20 H new ATOM 0 HG22 VAL A 3 1.235 -6.819 -8.180 1.00 0.20 H new ATOM 0 HG23 VAL A 3 -0.153 -5.714 -8.040 1.00 0.20 H new ATOM 55 N TYR A 4 1.706 -3.414 -4.349 1.00 0.10 N ATOM 56 CA TYR A 4 2.322 -2.471 -3.451 1.00 0.10 C ATOM 57 C TYR A 4 1.316 -2.213 -2.340 1.00 0.13 C ATOM 58 O TYR A 4 0.162 -1.880 -2.613 1.00 0.27 O ATOM 59 CB TYR A 4 2.651 -1.215 -4.256 1.00 0.12 C ATOM 60 CG TYR A 4 2.919 0.034 -3.432 1.00 0.12 C ATOM 61 CD1 TYR A 4 3.953 0.046 -2.479 1.00 1.72 C ATOM 62 CD2 TYR A 4 2.122 1.182 -3.610 1.00 1.63 C ATOM 63 CE1 TYR A 4 4.196 1.198 -1.709 1.00 1.78 C ATOM 64 CE2 TYR A 4 2.361 2.341 -2.847 1.00 1.59 C ATOM 65 CZ TYR A 4 3.402 2.354 -1.892 1.00 0.23 C ATOM 66 OH TYR A 4 3.639 3.481 -1.159 1.00 0.31 O ATOM 0 H TYR A 4 0.692 -3.320 -4.403 1.00 0.10 H new ATOM 0 HA TYR A 4 3.250 -2.829 -3.005 1.00 0.10 H new ATOM 0 HB2 TYR A 4 3.526 -1.418 -4.873 1.00 0.12 H new ATOM 0 HB3 TYR A 4 1.823 -1.011 -4.935 1.00 0.12 H new ATOM 0 HD1 TYR A 4 4.564 -0.834 -2.338 1.00 1.72 H new ATOM 0 HD2 TYR A 4 1.323 1.173 -4.336 1.00 1.63 H new ATOM 0 HE1 TYR A 4 4.990 1.200 -0.977 1.00 1.78 H new ATOM 0 HE2 TYR A 4 1.749 3.219 -2.992 1.00 1.59 H new ATOM 0 HH TYR A 4 3.054 4.203 -1.470 1.00 0.31 H new ATOM 76 N ILE A 5 1.752 -2.408 -1.098 1.00 0.11 N ATOM 77 CA ILE A 5 0.991 -2.094 0.095 1.00 0.12 C ATOM 78 C ILE A 5 1.647 -0.872 0.705 1.00 0.09 C ATOM 79 O ILE A 5 2.854 -0.672 0.575 1.00 0.09 O ATOM 80 CB ILE A 5 0.986 -3.303 1.062 1.00 0.15 C ATOM 81 CG1 ILE A 5 -0.288 -4.148 0.894 1.00 0.21 C ATOM 82 CG2 ILE A 5 1.190 -2.969 2.553 1.00 0.16 C ATOM 83 CD1 ILE A 5 -1.584 -3.367 1.146 1.00 0.21 C ATOM 0 H ILE A 5 2.671 -2.800 -0.895 1.00 0.11 H new ATOM 0 HA ILE A 5 -0.055 -1.885 -0.129 1.00 0.12 H new ATOM 0 HB ILE A 5 1.867 -3.873 0.765 1.00 0.15 H new ATOM 0 HG12 ILE A 5 -0.311 -4.557 -0.116 1.00 0.21 H new ATOM 0 HG13 ILE A 5 -0.245 -4.994 1.580 1.00 0.21 H new ATOM 0 HG21 ILE A 5 1.169 -3.888 3.138 1.00 0.16 H new ATOM 0 HG22 ILE A 5 2.153 -2.476 2.687 1.00 0.16 H new ATOM 0 HG23 ILE A 5 0.393 -2.306 2.890 1.00 0.16 H new ATOM 0 HD11 ILE A 5 -2.440 -4.028 1.009 1.00 0.21 H new ATOM 0 HD12 ILE A 5 -1.584 -2.980 2.165 1.00 0.21 H new ATOM 0 HD13 ILE A 5 -1.651 -2.537 0.443 1.00 0.21 H new ATOM 95 N HIS A 6 0.849 -0.092 1.424 1.00 0.09 N ATOM 96 CA HIS A 6 1.363 0.928 2.304 1.00 0.08 C ATOM 97 C HIS A 6 0.552 0.862 3.589 1.00 0.10 C ATOM 98 O HIS A 6 -0.667 0.720 3.531 1.00 0.12 O ATOM 99 CB HIS A 6 1.266 2.312 1.647 1.00 0.09 C ATOM 100 CG HIS A 6 -0.146 2.752 1.334 1.00 0.12 C ATOM 101 ND1 HIS A 6 -1.043 3.358 2.193 1.00 0.13 N ATOM 102 CD2 HIS A 6 -0.751 2.652 0.111 1.00 0.17 C ATOM 103 CE1 HIS A 6 -2.180 3.564 1.501 1.00 0.19 C ATOM 104 NE2 HIS A 6 -2.049 3.151 0.229 1.00 0.22 N ATOM 0 H HIS A 6 -0.169 -0.155 1.408 1.00 0.09 H new ATOM 0 HA HIS A 6 2.419 0.761 2.518 1.00 0.08 H new ATOM 0 HB2 HIS A 6 1.726 3.048 2.306 1.00 0.09 H new ATOM 0 HB3 HIS A 6 1.845 2.305 0.724 1.00 0.09 H new ATOM 0 HD2 HIS A 6 -0.303 2.256 -0.788 1.00 0.17 H new ATOM 0 HE1 HIS A 6 -3.077 4.002 1.913 1.00 0.19 H new ATOM 0 HE2 HIS A 6 -2.757 3.194 -0.504 1.00 0.22 H new ATOM 112 N PRO A 7 1.193 0.991 4.754 1.00 0.11 N ATOM 113 CA PRO A 7 0.484 1.265 5.987 1.00 0.13 C ATOM 114 C PRO A 7 -0.075 2.677 6.008 1.00 0.12 C ATOM 115 O PRO A 7 -0.983 2.990 6.770 1.00 0.14 O ATOM 116 CB PRO A 7 1.489 0.978 7.102 1.00 0.16 C ATOM 117 CG PRO A 7 2.847 1.238 6.446 1.00 0.15 C ATOM 118 CD PRO A 7 2.629 0.951 4.960 1.00 0.13 C ATOM 0 HA PRO A 7 -0.399 0.638 6.109 1.00 0.13 H new ATOM 0 HB2 PRO A 7 1.329 1.629 7.962 1.00 0.16 H new ATOM 0 HB3 PRO A 7 1.407 -0.048 7.459 1.00 0.16 H new ATOM 0 HG2 PRO A 7 3.172 2.266 6.606 1.00 0.15 H new ATOM 0 HG3 PRO A 7 3.618 0.591 6.864 1.00 0.15 H new ATOM 0 HD2 PRO A 7 3.133 1.693 4.341 1.00 0.13 H new ATOM 0 HD3 PRO A 7 3.036 -0.022 4.686 1.00 0.13 H new ATOM 126 N PHE A 8 0.478 3.530 5.158 1.00 0.10 N ATOM 127 CA PHE A 8 0.249 4.953 5.170 1.00 0.11 C ATOM 128 C PHE A 8 0.929 5.500 3.918 1.00 0.11 C ATOM 129 O PHE A 8 2.128 5.312 3.733 1.00 0.12 O ATOM 130 CB PHE A 8 0.845 5.508 6.468 1.00 0.12 C ATOM 131 CG PHE A 8 1.057 7.008 6.501 1.00 0.15 C ATOM 132 CD1 PHE A 8 -0.043 7.871 6.663 1.00 1.76 C ATOM 133 CD2 PHE A 8 2.354 7.542 6.400 1.00 1.60 C ATOM 134 CE1 PHE A 8 0.157 9.261 6.729 1.00 1.79 C ATOM 135 CE2 PHE A 8 2.552 8.932 6.459 1.00 1.57 C ATOM 136 CZ PHE A 8 1.453 9.793 6.619 1.00 0.25 C ATOM 0 H PHE A 8 1.117 3.233 4.421 1.00 0.10 H new ATOM 0 HA PHE A 8 -0.804 5.236 5.151 1.00 0.11 H new ATOM 0 HB2 PHE A 8 0.190 5.233 7.294 1.00 0.12 H new ATOM 0 HB3 PHE A 8 1.803 5.019 6.645 1.00 0.12 H new ATOM 0 HD1 PHE A 8 -1.041 7.465 6.737 1.00 1.76 H new ATOM 0 HD2 PHE A 8 3.200 6.882 6.277 1.00 1.60 H new ATOM 0 HE1 PHE A 8 -0.687 9.921 6.864 1.00 1.79 H new ATOM 0 HE2 PHE A 8 3.549 9.339 6.381 1.00 1.57 H new ATOM 0 HZ PHE A 8 1.604 10.862 6.657 1.00 0.25 H new ATOM 146 N HIS A 9 0.138 6.095 3.031 1.00 0.13 N ATOM 147 CA HIS A 9 0.577 6.776 1.824 1.00 0.16 C ATOM 148 C HIS A 9 -0.457 7.879 1.647 1.00 0.17 C ATOM 149 O HIS A 9 -1.270 7.849 0.726 1.00 0.31 O ATOM 150 CB HIS A 9 0.628 5.809 0.632 1.00 0.20 C ATOM 151 CG HIS A 9 1.164 6.397 -0.648 1.00 0.23 C ATOM 152 ND1 HIS A 9 2.480 6.396 -1.048 1.00 1.65 N ATOM 153 CD2 HIS A 9 0.420 6.937 -1.664 1.00 1.62 C ATOM 154 CE1 HIS A 9 2.529 6.940 -2.278 1.00 1.11 C ATOM 155 NE2 HIS A 9 1.300 7.281 -2.696 1.00 0.95 N ATOM 0 H HIS A 9 -0.876 6.115 3.142 1.00 0.13 H new ATOM 0 HA HIS A 9 1.589 7.175 1.890 1.00 0.16 H new ATOM 0 HB2 HIS A 9 1.244 4.952 0.906 1.00 0.20 H new ATOM 0 HB3 HIS A 9 -0.378 5.432 0.447 1.00 0.20 H new ATOM 0 HD2 HIS A 9 -0.651 7.073 -1.668 1.00 1.62 H new ATOM 0 HE1 HIS A 9 3.434 7.083 -2.850 1.00 1.11 H new ATOM 0 HE2 HIS A 9 1.056 7.707 -3.590 1.00 0.95 H new ATOM 163 N LEU A 10 -0.493 8.780 2.627 1.00 0.13 N ATOM 164 CA LEU A 10 -1.432 9.881 2.688 1.00 0.17 C ATOM 165 C LEU A 10 -0.600 11.150 2.803 1.00 0.32 C ATOM 166 O LEU A 10 -1.142 12.218 2.458 1.00 1.42 O ATOM 167 CB LEU A 10 -2.358 9.767 3.907 1.00 0.41 C ATOM 168 CG LEU A 10 -3.347 8.597 3.865 1.00 0.64 C ATOM 169 CD1 LEU A 10 -4.006 8.457 5.240 1.00 1.05 C ATOM 170 CD2 LEU A 10 -4.438 8.836 2.820 1.00 0.78 C ATOM 171 OXT LEU A 10 0.553 11.011 3.275 1.00 1.41 O ATOM 0 H LEU A 10 0.150 8.757 3.418 1.00 0.13 H new ATOM 0 HA LEU A 10 -2.066 9.882 1.801 1.00 0.17 H new ATOM 0 HB2 LEU A 10 -1.744 9.671 4.803 1.00 0.41 H new ATOM 0 HB3 LEU A 10 -2.921 10.695 4.004 1.00 0.41 H new ATOM 0 HG LEU A 10 -2.802 7.691 3.600 1.00 0.64 H new ATOM 0 HD11 LEU A 10 -4.712 7.627 5.222 1.00 1.05 H new ATOM 0 HD12 LEU A 10 -3.241 8.266 5.992 1.00 1.05 H new ATOM 0 HD13 LEU A 10 -4.535 9.378 5.486 1.00 1.05 H new ATOM 0 HD21 LEU A 10 -5.126 7.990 2.812 1.00 0.78 H new ATOM 0 HD22 LEU A 10 -4.985 9.746 3.067 1.00 0.78 H new ATOM 0 HD23 LEU A 10 -3.982 8.942 1.836 1.00 0.78 H new TER 183 LEU A 10