USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 107 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 VAL N :NH3+ 178:sc= -0.444 (180deg=-0.461) USER MOD Single : A 2 TYR OH : rot -117:sc= 1.31 USER MOD Single : A 5 MET CE :methyl 164:sc= -0.0404 (180deg=-0.383) USER MOD Single : A 10 TYR OH : rot -73:sc= 0.401 USER MOD Single : A 11 CYS SG : rot 130:sc= -0.402 USER MOD Single : A 13 CYS SG : rot 87:sc= 1.95 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.329 0.000 0.000 1.00 3.00 N ATOM 2 CA VAL A 1 2.094 -0.002 -1.242 1.00 12.15 C ATOM 3 C VAL A 1 1.287 0.603 -2.385 1.00 10.44 C ATOM 4 O VAL A 1 1.841 0.985 -3.416 1.00 23.13 O ATOM 5 CB VAL A 1 2.527 -1.428 -1.632 1.00 13.41 C ATOM 6 CG1 VAL A 1 1.310 -2.315 -1.846 1.00 22.44 C ATOM 7 CG2 VAL A 1 3.400 -1.397 -2.877 1.00 52.42 C ATOM 0 H1 VAL A 1 1.889 -0.448 0.753 1.00 3.00 H new ATOM 0 H2 VAL A 1 1.107 0.980 0.269 1.00 3.00 H new ATOM 0 H3 VAL A 1 0.445 -0.530 -0.136 1.00 3.00 H new ATOM 0 HA VAL A 1 2.983 0.605 -1.068 1.00 12.15 H new ATOM 0 HB VAL A 1 3.114 -1.848 -0.815 1.00 13.41 H new ATOM 0 HG11 VAL A 1 1.635 -3.318 -2.121 1.00 22.44 H new ATOM 0 HG12 VAL A 1 0.727 -2.362 -0.926 1.00 22.44 H new ATOM 0 HG13 VAL A 1 0.694 -1.901 -2.645 1.00 22.44 H new ATOM 0 HG21 VAL A 1 3.697 -2.413 -3.139 1.00 52.42 H new ATOM 0 HG22 VAL A 1 2.840 -0.959 -3.703 1.00 52.42 H new ATOM 0 HG23 VAL A 1 4.289 -0.798 -2.683 1.00 52.42 H new ATOM 17 N TYR A 2 -0.025 0.689 -2.195 1.00 21.02 N ATOM 18 CA TYR A 2 -0.909 1.247 -3.211 1.00 75.50 C ATOM 19 C TYR A 2 -1.667 2.456 -2.670 1.00 64.43 C ATOM 20 O TYR A 2 -2.893 2.455 -2.562 1.00 20.24 O ATOM 21 CB TYR A 2 -1.899 0.185 -3.694 1.00 34.14 C ATOM 22 CG TYR A 2 -2.412 0.428 -5.095 1.00 71.41 C ATOM 23 CD1 TYR A 2 -1.730 -0.065 -6.201 1.00 32.22 C ATOM 24 CD2 TYR A 2 -3.579 1.149 -5.313 1.00 54.15 C ATOM 25 CE1 TYR A 2 -2.195 0.155 -7.483 1.00 22.01 C ATOM 26 CE2 TYR A 2 -4.052 1.373 -6.592 1.00 72.11 C ATOM 27 CZ TYR A 2 -3.356 0.874 -7.673 1.00 52.25 C ATOM 28 OH TYR A 2 -3.823 1.094 -8.949 1.00 40.41 O ATOM 0 H TYR A 2 -0.500 0.379 -1.347 1.00 21.02 H new ATOM 0 HA TYR A 2 -0.295 1.572 -4.051 1.00 75.50 H new ATOM 0 HB2 TYR A 2 -1.417 -0.792 -3.657 1.00 34.14 H new ATOM 0 HB3 TYR A 2 -2.745 0.150 -3.007 1.00 34.14 H new ATOM 0 HD1 TYR A 2 -0.821 -0.630 -6.056 1.00 32.22 H new ATOM 0 HD2 TYR A 2 -4.126 1.541 -4.468 1.00 54.15 H new ATOM 0 HE1 TYR A 2 -1.652 -0.234 -8.332 1.00 22.01 H new ATOM 0 HE2 TYR A 2 -4.961 1.935 -6.744 1.00 72.11 H new ATOM 0 HH TYR A 2 -3.826 2.056 -9.135 1.00 40.41 H new ATOM 38 N PRO A 3 -0.919 3.514 -2.323 1.00 61.41 N ATOM 39 CA PRO A 3 -1.497 4.750 -1.789 1.00 0.31 C ATOM 40 C PRO A 3 -2.281 5.526 -2.842 1.00 43.10 C ATOM 41 O PRO A 3 -2.781 6.619 -2.578 1.00 12.45 O ATOM 42 CB PRO A 3 -0.271 5.549 -1.338 1.00 53.14 C ATOM 43 CG PRO A 3 0.845 5.038 -2.183 1.00 11.35 C ATOM 44 CD PRO A 3 0.548 3.584 -2.426 1.00 3.42 C ATOM 0 HA PRO A 3 -2.212 4.554 -0.990 1.00 0.31 H new ATOM 0 HB2 PRO A 3 -0.420 6.619 -1.484 1.00 53.14 H new ATOM 0 HB3 PRO A 3 -0.067 5.397 -0.278 1.00 53.14 H new ATOM 0 HG2 PRO A 3 0.905 5.586 -3.123 1.00 11.35 H new ATOM 0 HG3 PRO A 3 1.804 5.162 -1.680 1.00 11.35 H new ATOM 0 HD2 PRO A 3 0.898 3.261 -3.406 1.00 3.42 H new ATOM 0 HD3 PRO A 3 1.034 2.946 -1.688 1.00 3.42 H new ATOM 52 N PHE A 4 -2.384 4.954 -4.037 1.00 31.42 N ATOM 53 CA PHE A 4 -3.107 5.592 -5.131 1.00 10.15 C ATOM 54 C PHE A 4 -4.600 5.665 -4.826 1.00 34.00 C ATOM 55 O PHE A 4 -5.028 6.402 -3.938 1.00 32.42 O ATOM 56 CB PHE A 4 -2.878 4.828 -6.436 1.00 60.02 C ATOM 57 CG PHE A 4 -1.429 4.560 -6.728 1.00 31.24 C ATOM 58 CD1 PHE A 4 -0.786 3.470 -6.163 1.00 45.30 C ATOM 59 CD2 PHE A 4 -0.711 5.397 -7.566 1.00 60.33 C ATOM 60 CE1 PHE A 4 0.548 3.222 -6.429 1.00 32.21 C ATOM 61 CE2 PHE A 4 0.623 5.153 -7.836 1.00 75.02 C ATOM 62 CZ PHE A 4 1.252 4.063 -7.267 1.00 43.45 C ATOM 0 H PHE A 4 -1.976 4.049 -4.273 1.00 31.42 H new ATOM 0 HA PHE A 4 -2.727 6.607 -5.242 1.00 10.15 H new ATOM 0 HB2 PHE A 4 -3.413 3.879 -6.391 1.00 60.02 H new ATOM 0 HB3 PHE A 4 -3.307 5.397 -7.261 1.00 60.02 H new ATOM 0 HD1 PHE A 4 -1.333 2.807 -5.508 1.00 45.30 H new ATOM 0 HD2 PHE A 4 -1.199 6.250 -8.014 1.00 60.33 H new ATOM 0 HE1 PHE A 4 1.039 2.371 -5.981 1.00 32.21 H new ATOM 0 HE2 PHE A 4 1.172 5.814 -8.491 1.00 75.02 H new ATOM 0 HZ PHE A 4 2.293 3.869 -7.477 1.00 43.45 H new ATOM 72 N MET A 5 -5.388 4.896 -5.570 1.00 72.42 N ATOM 73 CA MET A 5 -6.834 4.872 -5.380 1.00 2.23 C ATOM 74 C MET A 5 -7.187 4.884 -3.896 1.00 21.32 C ATOM 75 O MET A 5 -8.173 5.497 -3.488 1.00 51.30 O ATOM 76 CB MET A 5 -7.438 3.637 -6.050 1.00 71.11 C ATOM 77 CG MET A 5 -8.274 3.959 -7.278 1.00 41.51 C ATOM 78 SD MET A 5 -8.495 2.535 -8.362 1.00 10.34 S ATOM 79 CE MET A 5 -8.990 1.284 -7.179 1.00 42.13 C ATOM 0 H MET A 5 -5.050 4.281 -6.310 1.00 72.42 H new ATOM 0 HA MET A 5 -7.251 5.767 -5.842 1.00 2.23 H new ATOM 0 HB2 MET A 5 -6.634 2.959 -6.336 1.00 71.11 H new ATOM 0 HB3 MET A 5 -8.059 3.108 -5.327 1.00 71.11 H new ATOM 0 HG2 MET A 5 -9.251 4.325 -6.962 1.00 41.51 H new ATOM 0 HG3 MET A 5 -7.797 4.765 -7.836 1.00 41.51 H new ATOM 0 HE1 MET A 5 -9.433 0.439 -7.707 1.00 42.13 H new ATOM 0 HE2 MET A 5 -8.117 0.946 -6.620 1.00 42.13 H new ATOM 0 HE3 MET A 5 -9.722 1.705 -6.489 1.00 42.13 H new ATOM 89 N TRP A 6 -6.377 4.202 -3.094 1.00 45.24 N ATOM 90 CA TRP A 6 -6.605 4.134 -1.655 1.00 45.34 C ATOM 91 C TRP A 6 -7.042 5.489 -1.109 1.00 72.21 C ATOM 92 O TRP A 6 -8.212 5.690 -0.786 1.00 30.32 O ATOM 93 CB TRP A 6 -5.337 3.667 -0.939 1.00 4.02 C ATOM 94 CG TRP A 6 -5.468 2.306 -0.325 1.00 74.02 C ATOM 95 CD1 TRP A 6 -5.006 1.128 -0.838 1.00 22.43 C ATOM 96 CD2 TRP A 6 -6.107 1.983 0.915 1.00 2.30 C ATOM 97 NE1 TRP A 6 -5.318 0.092 0.009 1.00 33.23 N ATOM 98 CE2 TRP A 6 -5.993 0.590 1.092 1.00 1.51 C ATOM 99 CE3 TRP A 6 -6.762 2.735 1.894 1.00 4.30 C ATOM 100 CZ2 TRP A 6 -6.511 -0.063 2.207 1.00 1.44 C ATOM 101 CZ3 TRP A 6 -7.275 2.086 3.000 1.00 34.41 C ATOM 102 CH2 TRP A 6 -7.147 0.698 3.150 1.00 11.41 C ATOM 0 H TRP A 6 -5.557 3.688 -3.416 1.00 45.24 H new ATOM 0 HA TRP A 6 -7.403 3.415 -1.472 1.00 45.34 H new ATOM 0 HB2 TRP A 6 -4.510 3.659 -1.649 1.00 4.02 H new ATOM 0 HB3 TRP A 6 -5.082 4.386 -0.160 1.00 4.02 H new ATOM 0 HD1 TRP A 6 -4.474 1.026 -1.772 1.00 22.43 H new ATOM 0 HE1 TRP A 6 -5.085 -0.889 -0.144 1.00 33.23 H new ATOM 0 HE3 TRP A 6 -6.865 3.805 1.788 1.00 4.30 H new ATOM 0 HZ2 TRP A 6 -6.414 -1.132 2.324 1.00 1.44 H new ATOM 0 HZ3 TRP A 6 -7.783 2.658 3.762 1.00 34.41 H new ATOM 0 HH2 TRP A 6 -7.558 0.220 4.027 1.00 11.41 H new ATOM 113 N GLY A 7 -6.095 6.416 -1.009 1.00 5.22 N ATOM 114 CA GLY A 7 -6.403 7.740 -0.501 1.00 51.21 C ATOM 115 C GLY A 7 -6.637 8.747 -1.610 1.00 62.53 C ATOM 116 O GLY A 7 -6.981 9.899 -1.350 1.00 71.33 O ATOM 0 H GLY A 7 -5.119 6.274 -1.271 1.00 5.22 H new ATOM 0 HA2 GLY A 7 -7.290 7.686 0.130 1.00 51.21 H new ATOM 0 HA3 GLY A 7 -5.583 8.083 0.130 1.00 51.21 H new ATOM 120 N GLY A 8 -6.447 8.311 -2.852 1.00 74.03 N ATOM 121 CA GLY A 8 -6.643 9.195 -3.986 1.00 44.23 C ATOM 122 C GLY A 8 -5.566 9.031 -5.041 1.00 55.42 C ATOM 123 O GLY A 8 -4.515 9.666 -4.968 1.00 42.13 O ATOM 0 H GLY A 8 -6.161 7.362 -3.093 1.00 74.03 H new ATOM 0 HA2 GLY A 8 -7.618 8.998 -4.432 1.00 44.23 H new ATOM 0 HA3 GLY A 8 -6.654 10.228 -3.640 1.00 44.23 H new ATOM 127 N ALA A 9 -5.829 8.176 -6.024 1.00 2.10 N ATOM 128 CA ALA A 9 -4.875 7.931 -7.098 1.00 63.13 C ATOM 129 C ALA A 9 -4.368 9.241 -7.692 1.00 23.12 C ATOM 130 O ALA A 9 -5.154 10.125 -8.031 1.00 51.33 O ATOM 131 CB ALA A 9 -5.508 7.069 -8.180 1.00 53.24 C ATOM 0 H ALA A 9 -6.695 7.642 -6.098 1.00 2.10 H new ATOM 0 HA ALA A 9 -4.022 7.399 -6.678 1.00 63.13 H new ATOM 0 HB1 ALA A 9 -4.784 6.894 -8.976 1.00 53.24 H new ATOM 0 HB2 ALA A 9 -5.814 6.115 -7.752 1.00 53.24 H new ATOM 0 HB3 ALA A 9 -6.380 7.580 -8.589 1.00 53.24 H new ATOM 137 N TYR A 10 -3.050 9.359 -7.814 1.00 33.14 N ATOM 138 CA TYR A 10 -2.438 10.563 -8.363 1.00 73.33 C ATOM 139 C TYR A 10 -1.360 10.209 -9.383 1.00 21.22 C ATOM 140 O TYR A 10 -0.498 11.029 -9.702 1.00 32.03 O ATOM 141 CB TYR A 10 -1.837 11.412 -7.242 1.00 41.03 C ATOM 142 CG TYR A 10 -1.642 10.655 -5.948 1.00 4.52 C ATOM 143 CD1 TYR A 10 -1.151 9.356 -5.948 1.00 22.55 C ATOM 144 CD2 TYR A 10 -1.949 11.240 -4.725 1.00 65.13 C ATOM 145 CE1 TYR A 10 -0.971 8.660 -4.767 1.00 52.04 C ATOM 146 CE2 TYR A 10 -1.771 10.553 -3.540 1.00 62.43 C ATOM 147 CZ TYR A 10 -1.282 9.263 -3.566 1.00 52.05 C ATOM 148 OH TYR A 10 -1.105 8.574 -2.388 1.00 51.53 O ATOM 0 H TYR A 10 -2.385 8.635 -7.540 1.00 33.14 H new ATOM 0 HA TYR A 10 -3.215 11.138 -8.867 1.00 73.33 H new ATOM 0 HB2 TYR A 10 -0.875 11.806 -7.571 1.00 41.03 H new ATOM 0 HB3 TYR A 10 -2.486 12.268 -7.058 1.00 41.03 H new ATOM 0 HD1 TYR A 10 -0.906 8.881 -6.887 1.00 22.55 H new ATOM 0 HD2 TYR A 10 -2.333 12.249 -4.701 1.00 65.13 H new ATOM 0 HE1 TYR A 10 -0.589 7.650 -4.785 1.00 52.04 H new ATOM 0 HE2 TYR A 10 -2.013 11.023 -2.598 1.00 62.43 H new ATOM 0 HH TYR A 10 -1.802 7.891 -2.301 1.00 51.53 H new ATOM 158 N CYS A 11 -1.415 8.983 -9.891 1.00 32.32 N ATOM 159 CA CYS A 11 -0.444 8.518 -10.875 1.00 3.23 C ATOM 160 C CYS A 11 -1.144 7.906 -12.083 1.00 51.24 C ATOM 161 O CYS A 11 -1.591 8.619 -12.982 1.00 41.41 O ATOM 162 CB CYS A 11 0.501 7.494 -10.245 1.00 22.22 C ATOM 163 SG CYS A 11 1.789 8.220 -9.203 1.00 74.42 S ATOM 0 H CYS A 11 -2.122 8.293 -9.638 1.00 32.32 H new ATOM 0 HA CYS A 11 0.135 9.378 -11.211 1.00 3.23 H new ATOM 0 HB2 CYS A 11 -0.084 6.795 -9.647 1.00 22.22 H new ATOM 0 HB3 CYS A 11 0.974 6.916 -11.039 1.00 22.22 H new ATOM 0 HG CYS A 11 1.812 7.612 -8.054 1.00 74.42 H new ATOM 169 N PHE A 12 -1.235 6.581 -12.100 1.00 31.54 N ATOM 170 CA PHE A 12 -1.879 5.872 -13.200 1.00 22.25 C ATOM 171 C PHE A 12 -3.252 6.466 -13.500 1.00 44.12 C ATOM 172 O PHE A 12 -3.813 6.246 -14.574 1.00 13.40 O ATOM 173 CB PHE A 12 -2.016 4.385 -12.865 1.00 53.01 C ATOM 174 CG PHE A 12 -3.051 4.100 -11.814 1.00 3.20 C ATOM 175 CD1 PHE A 12 -3.123 4.874 -10.667 1.00 54.10 C ATOM 176 CD2 PHE A 12 -3.950 3.058 -11.973 1.00 0.13 C ATOM 177 CE1 PHE A 12 -4.074 4.615 -9.698 1.00 33.11 C ATOM 178 CE2 PHE A 12 -4.903 2.795 -11.007 1.00 72.53 C ATOM 179 CZ PHE A 12 -4.965 3.573 -9.868 1.00 23.00 C ATOM 0 H PHE A 12 -0.871 5.976 -11.364 1.00 31.54 H new ATOM 0 HA PHE A 12 -1.254 5.982 -14.086 1.00 22.25 H new ATOM 0 HB2 PHE A 12 -2.271 3.838 -13.773 1.00 53.01 H new ATOM 0 HB3 PHE A 12 -1.052 4.007 -12.526 1.00 53.01 H new ATOM 0 HD1 PHE A 12 -2.428 5.689 -10.529 1.00 54.10 H new ATOM 0 HD2 PHE A 12 -3.906 2.445 -12.861 1.00 0.13 H new ATOM 0 HE1 PHE A 12 -4.120 5.226 -8.809 1.00 33.11 H new ATOM 0 HE2 PHE A 12 -5.599 1.981 -11.143 1.00 72.53 H new ATOM 0 HZ PHE A 12 -5.708 3.367 -9.112 1.00 23.00 H new ATOM 189 N CYS A 13 -3.786 7.219 -12.545 1.00 23.43 N ATOM 190 CA CYS A 13 -5.094 7.844 -12.706 1.00 4.15 C ATOM 191 C CYS A 13 -4.953 9.341 -12.963 1.00 25.23 C ATOM 192 O CYS A 13 -5.892 9.994 -13.416 1.00 52.24 O ATOM 193 CB CYS A 13 -5.952 7.607 -11.462 1.00 61.32 C ATOM 194 SG CYS A 13 -6.700 5.963 -11.385 1.00 34.51 S ATOM 0 H CYS A 13 -3.334 7.412 -11.651 1.00 23.43 H new ATOM 0 HA CYS A 13 -5.583 7.390 -13.568 1.00 4.15 H new ATOM 0 HB2 CYS A 13 -5.336 7.756 -10.575 1.00 61.32 H new ATOM 0 HB3 CYS A 13 -6.743 8.356 -11.431 1.00 61.32 H new ATOM 0 HG CYS A 13 -5.872 5.136 -10.819 1.00 34.51 H new ATOM 200 N ASP A 14 -3.774 9.878 -12.668 1.00 64.35 N ATOM 201 CA ASP A 14 -3.509 11.298 -12.867 1.00 52.02 C ATOM 202 C ASP A 14 -2.296 11.504 -13.769 1.00 10.02 C ATOM 203 O ASP A 14 -2.368 12.218 -14.769 1.00 25.14 O ATOM 204 CB ASP A 14 -3.284 11.990 -11.522 1.00 23.32 C ATOM 205 CG ASP A 14 -4.458 12.858 -11.113 1.00 63.51 C ATOM 206 OD1 ASP A 14 -5.585 12.328 -11.025 1.00 74.22 O ATOM 207 OD2 ASP A 14 -4.249 14.066 -10.880 1.00 43.31 O ATOM 0 H ASP A 14 -2.987 9.351 -12.290 1.00 64.35 H new ATOM 0 HA ASP A 14 -4.379 11.740 -13.353 1.00 52.02 H new ATOM 0 HB2 ASP A 14 -3.108 11.237 -10.754 1.00 23.32 H new ATOM 0 HB3 ASP A 14 -2.385 12.603 -11.578 1.00 23.32 H new ATOM 212 N ALA A 15 -1.183 10.875 -13.407 1.00 62.42 N ATOM 213 CA ALA A 15 0.046 10.988 -14.184 1.00 15.13 C ATOM 214 C ALA A 15 -0.248 10.984 -15.680 1.00 35.30 C ATOM 215 O ALA A 15 0.317 11.774 -16.435 1.00 24.33 O ATOM 216 CB ALA A 15 1.001 9.859 -13.828 1.00 71.42 C ATOM 0 H ALA A 15 -1.107 10.282 -12.581 1.00 62.42 H new ATOM 0 HA ALA A 15 0.517 11.939 -13.936 1.00 15.13 H new ATOM 0 HB1 ALA A 15 1.914 9.956 -14.415 1.00 71.42 H new ATOM 0 HB2 ALA A 15 1.245 9.910 -12.767 1.00 71.42 H new ATOM 0 HB3 ALA A 15 0.529 8.901 -14.046 1.00 71.42 H new ATOM 222 N GLU A 16 -1.136 10.088 -16.101 1.00 52.34 N ATOM 223 CA GLU A 16 -1.503 9.981 -17.509 1.00 11.24 C ATOM 224 C GLU A 16 -2.902 10.542 -17.750 1.00 62.43 C ATOM 225 O GLU A 16 -3.241 10.931 -18.867 1.00 11.54 O ATOM 226 CB GLU A 16 -1.440 8.522 -17.965 1.00 54.23 C ATOM 227 CG GLU A 16 -1.118 8.360 -19.441 1.00 74.24 C ATOM 228 CD GLU A 16 -0.234 7.159 -19.717 1.00 53.10 C ATOM 229 OE1 GLU A 16 0.887 7.110 -19.171 1.00 25.20 O ATOM 230 OE2 GLU A 16 -0.665 6.268 -20.479 1.00 53.41 O ATOM 0 H GLU A 16 -1.614 9.427 -15.489 1.00 52.34 H new ATOM 0 HA GLU A 16 -0.791 10.567 -18.090 1.00 11.24 H new ATOM 0 HB2 GLU A 16 -0.686 7.999 -17.377 1.00 54.23 H new ATOM 0 HB3 GLU A 16 -2.396 8.043 -17.755 1.00 54.23 H new ATOM 0 HG2 GLU A 16 -2.047 8.260 -20.003 1.00 74.24 H new ATOM 0 HG3 GLU A 16 -0.623 9.261 -19.802 1.00 74.24 H new