USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=5 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= -0.514 (180deg=-0.535) USER MOD Single : A 2 TYR OH : rot -118:sc= 1.3 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot -72:sc= 0.418 USER MOD Single : A 11 CYS SG : rot 180:sc= -0.417 USER MOD Single : A 13 CYS SG : rot 94:sc= 1.93 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.484 0.171 0.043 1.00 1.15 N ATOM 2 CA VAL A 1 2.234 0.139 -1.206 1.00 43.23 C ATOM 3 C VAL A 1 1.415 0.719 -2.354 1.00 3.31 C ATOM 4 O VAL A 1 1.961 1.101 -3.389 1.00 64.34 O ATOM 5 CB VAL A 1 2.661 -1.296 -1.569 1.00 14.15 C ATOM 6 CG1 VAL A 1 1.442 -2.195 -1.712 1.00 50.24 C ATOM 7 CG2 VAL A 1 3.489 -1.299 -2.844 1.00 63.12 C ATOM 0 H1 VAL A 1 2.052 -0.260 0.800 1.00 1.15 H new ATOM 0 H2 VAL A 1 1.267 1.157 0.292 1.00 1.15 H new ATOM 0 H3 VAL A 1 0.598 -0.361 -0.071 1.00 1.15 H new ATOM 0 HA VAL A 1 3.125 0.748 -1.055 1.00 43.23 H new ATOM 0 HB VAL A 1 3.279 -1.688 -0.762 1.00 14.15 H new ATOM 0 HG11 VAL A 1 1.763 -3.205 -1.969 1.00 50.24 H new ATOM 0 HG12 VAL A 1 0.893 -2.217 -0.770 1.00 50.24 H new ATOM 0 HG13 VAL A 1 0.795 -1.809 -2.500 1.00 50.24 H new ATOM 0 HG21 VAL A 1 3.782 -2.321 -3.085 1.00 63.12 H new ATOM 0 HG22 VAL A 1 2.898 -0.888 -3.663 1.00 63.12 H new ATOM 0 HG23 VAL A 1 4.382 -0.690 -2.700 1.00 63.12 H new ATOM 17 N TYR A 2 0.102 0.783 -2.163 1.00 4.42 N ATOM 18 CA TYR A 2 -0.793 1.316 -3.183 1.00 33.42 C ATOM 19 C TYR A 2 -1.571 2.516 -2.652 1.00 40.23 C ATOM 20 O TYR A 2 -2.797 2.495 -2.542 1.00 51.14 O ATOM 21 CB TYR A 2 -1.765 0.232 -3.654 1.00 0.23 C ATOM 22 CG TYR A 2 -2.286 0.454 -5.056 1.00 21.22 C ATOM 23 CD1 TYR A 2 -1.600 -0.038 -6.159 1.00 63.41 C ATOM 24 CD2 TYR A 2 -3.465 1.155 -5.277 1.00 31.20 C ATOM 25 CE1 TYR A 2 -2.072 0.163 -7.442 1.00 23.53 C ATOM 26 CE2 TYR A 2 -3.945 1.359 -6.556 1.00 53.21 C ATOM 27 CZ TYR A 2 -3.245 0.862 -7.635 1.00 61.31 C ATOM 28 OH TYR A 2 -3.719 1.063 -8.911 1.00 70.31 O ATOM 0 H TYR A 2 -0.366 0.472 -1.312 1.00 4.42 H new ATOM 0 HA TYR A 2 -0.187 1.644 -4.027 1.00 33.42 H new ATOM 0 HB2 TYR A 2 -1.266 -0.736 -3.610 1.00 0.23 H new ATOM 0 HB3 TYR A 2 -2.608 0.187 -2.965 1.00 0.23 H new ATOM 0 HD1 TYR A 2 -0.682 -0.587 -6.011 1.00 63.41 H new ATOM 0 HD2 TYR A 2 -4.015 1.547 -4.435 1.00 31.20 H new ATOM 0 HE1 TYR A 2 -1.525 -0.225 -8.289 1.00 23.53 H new ATOM 0 HE2 TYR A 2 -4.864 1.905 -6.710 1.00 53.21 H new ATOM 0 HH TYR A 2 -3.747 2.024 -9.102 1.00 70.31 H new ATOM 38 N PRO A 3 -0.842 3.590 -2.316 1.00 4.35 N ATOM 39 CA PRO A 3 -1.441 4.822 -1.792 1.00 64.50 C ATOM 40 C PRO A 3 -2.239 5.574 -2.851 1.00 63.24 C ATOM 41 O PRO A 3 -2.761 6.659 -2.595 1.00 45.24 O ATOM 42 CB PRO A 3 -0.229 5.646 -1.350 1.00 63.41 C ATOM 43 CG PRO A 3 0.896 5.147 -2.191 1.00 35.32 C ATOM 44 CD PRO A 3 0.624 3.686 -2.420 1.00 62.44 C ATOM 0 HA PRO A 3 -2.152 4.621 -0.990 1.00 64.50 H new ATOM 0 HB2 PRO A 3 -0.397 6.712 -1.505 1.00 63.41 H new ATOM 0 HB3 PRO A 3 -0.022 5.507 -0.289 1.00 63.41 H new ATOM 0 HG2 PRO A 3 0.946 5.688 -3.136 1.00 35.32 H new ATOM 0 HG3 PRO A 3 1.853 5.292 -1.689 1.00 35.32 H new ATOM 0 HD2 PRO A 3 0.979 3.360 -3.397 1.00 62.44 H new ATOM 0 HD3 PRO A 3 1.121 3.064 -1.676 1.00 62.44 H new ATOM 52 N PHE A 4 -2.330 4.990 -4.042 1.00 12.41 N ATOM 53 CA PHE A 4 -3.065 5.606 -5.141 1.00 3.43 C ATOM 54 C PHE A 4 -4.559 5.658 -4.835 1.00 62.40 C ATOM 55 O PHE A 4 -4.998 6.397 -3.955 1.00 21.02 O ATOM 56 CB PHE A 4 -2.825 4.834 -6.439 1.00 64.43 C ATOM 57 CG PHE A 4 -1.372 4.586 -6.730 1.00 1.51 C ATOM 58 CD1 PHE A 4 -0.710 3.513 -6.156 1.00 60.24 C ATOM 59 CD2 PHE A 4 -0.668 5.427 -7.577 1.00 13.50 C ATOM 60 CE1 PHE A 4 0.627 3.284 -6.422 1.00 31.34 C ATOM 61 CE2 PHE A 4 0.669 5.203 -7.846 1.00 53.12 C ATOM 62 CZ PHE A 4 1.317 4.129 -7.268 1.00 52.15 C ATOM 0 H PHE A 4 -1.904 4.092 -4.270 1.00 12.41 H new ATOM 0 HA PHE A 4 -2.701 6.627 -5.261 1.00 3.43 H new ATOM 0 HB2 PHE A 4 -3.345 3.877 -6.385 1.00 64.43 H new ATOM 0 HB3 PHE A 4 -3.264 5.389 -7.268 1.00 64.43 H new ATOM 0 HD1 PHE A 4 -1.244 2.848 -5.493 1.00 60.24 H new ATOM 0 HD2 PHE A 4 -1.170 6.268 -8.032 1.00 13.50 H new ATOM 0 HE1 PHE A 4 1.132 2.444 -5.968 1.00 31.34 H new ATOM 0 HE2 PHE A 4 1.206 5.867 -8.507 1.00 53.12 H new ATOM 0 HZ PHE A 4 2.361 3.951 -7.477 1.00 52.15 H new ATOM 72 N MET A 5 -5.334 4.867 -5.569 1.00 74.43 N ATOM 73 CA MET A 5 -6.779 4.821 -5.377 1.00 32.04 C ATOM 74 C MET A 5 -7.131 4.843 -3.892 1.00 64.44 C ATOM 75 O MET A 5 -8.127 5.443 -3.490 1.00 2.31 O ATOM 76 CB MET A 5 -7.363 3.569 -6.033 1.00 34.41 C ATOM 77 CG MET A 5 -8.207 3.864 -7.262 1.00 51.03 C ATOM 78 SD MET A 5 -9.855 3.140 -7.164 1.00 35.01 S ATOM 79 CE MET A 5 -10.319 3.117 -8.894 1.00 22.41 C ATOM 0 H MET A 5 -4.986 4.249 -6.302 1.00 74.43 H new ATOM 0 HA MET A 5 -7.211 5.704 -5.848 1.00 32.04 H new ATOM 0 HB2 MET A 5 -6.548 2.902 -6.314 1.00 34.41 H new ATOM 0 HB3 MET A 5 -7.973 3.037 -5.303 1.00 34.41 H new ATOM 0 HG2 MET A 5 -8.296 4.943 -7.386 1.00 51.03 H new ATOM 0 HG3 MET A 5 -7.699 3.482 -8.147 1.00 51.03 H new ATOM 0 HE1 MET A 5 -11.319 2.695 -8.997 1.00 22.41 H new ATOM 0 HE2 MET A 5 -10.313 4.134 -9.286 1.00 22.41 H new ATOM 0 HE3 MET A 5 -9.608 2.508 -9.453 1.00 22.41 H new ATOM 89 N TRP A 6 -6.308 4.184 -3.085 1.00 25.03 N ATOM 90 CA TRP A 6 -6.533 4.128 -1.645 1.00 24.13 C ATOM 91 C TRP A 6 -6.988 5.482 -1.112 1.00 33.31 C ATOM 92 O TRP A 6 -8.161 5.671 -0.793 1.00 33.12 O ATOM 93 CB TRP A 6 -5.257 3.686 -0.925 1.00 72.23 C ATOM 94 CG TRP A 6 -5.368 2.327 -0.302 1.00 4.43 C ATOM 95 CD1 TRP A 6 -4.890 1.152 -0.807 1.00 44.23 C ATOM 96 CD2 TRP A 6 -5.997 2.004 0.943 1.00 54.42 C ATOM 97 NE1 TRP A 6 -5.185 0.118 0.048 1.00 24.01 N ATOM 98 CE2 TRP A 6 -5.863 0.615 1.129 1.00 21.45 C ATOM 99 CE3 TRP A 6 -6.660 2.754 1.919 1.00 60.14 C ATOM 100 CZ2 TRP A 6 -6.368 -0.038 2.251 1.00 51.21 C ATOM 101 CZ3 TRP A 6 -7.161 2.105 3.031 1.00 60.21 C ATOM 102 CH2 TRP A 6 -7.012 0.721 3.190 1.00 33.43 C ATOM 0 H TRP A 6 -5.479 3.681 -3.403 1.00 25.03 H new ATOM 0 HA TRP A 6 -7.321 3.399 -1.454 1.00 24.13 H new ATOM 0 HB2 TRP A 6 -4.429 3.686 -1.634 1.00 72.23 H new ATOM 0 HB3 TRP A 6 -5.014 4.414 -0.151 1.00 72.23 H new ATOM 0 HD1 TRP A 6 -4.358 1.050 -1.741 1.00 44.23 H new ATOM 0 HE1 TRP A 6 -4.939 -0.861 -0.099 1.00 24.01 H new ATOM 0 HE3 TRP A 6 -6.778 3.821 1.806 1.00 60.14 H new ATOM 0 HZ2 TRP A 6 -6.255 -1.105 2.375 1.00 51.21 H new ATOM 0 HZ3 TRP A 6 -7.676 2.674 3.791 1.00 60.21 H new ATOM 0 HH2 TRP A 6 -7.414 0.243 4.072 1.00 33.43 H new ATOM 113 N GLY A 7 -6.053 6.422 -1.018 1.00 64.21 N ATOM 114 CA GLY A 7 -6.379 7.746 -0.523 1.00 42.42 C ATOM 115 C GLY A 7 -6.633 8.737 -1.642 1.00 42.11 C ATOM 116 O GLY A 7 -6.994 9.886 -1.393 1.00 1.40 O ATOM 0 H GLY A 7 -5.075 6.290 -1.276 1.00 64.21 H new ATOM 0 HA2 GLY A 7 -7.263 7.686 0.112 1.00 42.42 H new ATOM 0 HA3 GLY A 7 -5.562 8.109 0.101 1.00 42.42 H new ATOM 120 N GLY A 8 -6.442 8.291 -2.880 1.00 41.22 N ATOM 121 CA GLY A 8 -6.656 9.160 -4.023 1.00 4.03 C ATOM 122 C GLY A 8 -5.579 9.005 -5.079 1.00 32.44 C ATOM 123 O GLY A 8 -4.539 9.658 -5.014 1.00 45.25 O ATOM 0 H GLY A 8 -6.143 7.344 -3.112 1.00 41.22 H new ATOM 0 HA2 GLY A 8 -7.628 8.941 -4.465 1.00 4.03 H new ATOM 0 HA3 GLY A 8 -6.685 10.197 -3.687 1.00 4.03 H new ATOM 127 N ALA A 9 -5.829 8.135 -6.052 1.00 40.45 N ATOM 128 CA ALA A 9 -4.873 7.896 -7.127 1.00 12.43 C ATOM 129 C ALA A 9 -4.388 9.209 -7.732 1.00 53.23 C ATOM 130 O ALA A 9 -5.189 10.078 -8.078 1.00 34.00 O ATOM 131 CB ALA A 9 -5.495 7.016 -8.200 1.00 72.42 C ATOM 0 H ALA A 9 -6.685 7.584 -6.118 1.00 40.45 H new ATOM 0 HA ALA A 9 -4.010 7.380 -6.705 1.00 12.43 H new ATOM 0 HB1 ALA A 9 -4.770 6.846 -8.996 1.00 72.42 H new ATOM 0 HB2 ALA A 9 -5.786 6.060 -7.763 1.00 72.42 H new ATOM 0 HB3 ALA A 9 -6.376 7.510 -8.610 1.00 72.42 H new ATOM 137 N TYR A 10 -3.073 9.347 -7.857 1.00 51.43 N ATOM 138 CA TYR A 10 -2.481 10.556 -8.418 1.00 55.14 C ATOM 139 C TYR A 10 -1.399 10.211 -9.436 1.00 64.11 C ATOM 140 O TYR A 10 -0.551 11.042 -9.763 1.00 42.23 O ATOM 141 CB TYR A 10 -1.893 11.425 -7.306 1.00 22.04 C ATOM 142 CG TYR A 10 -1.687 10.684 -6.004 1.00 0.13 C ATOM 143 CD1 TYR A 10 -1.176 9.392 -5.990 1.00 45.15 C ATOM 144 CD2 TYR A 10 -2.005 11.275 -4.787 1.00 43.22 C ATOM 145 CE1 TYR A 10 -0.986 8.711 -4.804 1.00 33.14 C ATOM 146 CE2 TYR A 10 -1.817 10.602 -3.595 1.00 54.15 C ATOM 147 CZ TYR A 10 -1.308 9.320 -3.609 1.00 13.32 C ATOM 148 OH TYR A 10 -1.122 8.646 -2.424 1.00 24.01 O ATOM 0 H TYR A 10 -2.396 8.637 -7.577 1.00 51.43 H new ATOM 0 HA TYR A 10 -3.268 11.113 -8.926 1.00 55.14 H new ATOM 0 HB2 TYR A 10 -0.937 11.830 -7.639 1.00 22.04 H new ATOM 0 HB3 TYR A 10 -2.555 12.273 -7.131 1.00 22.04 H new ATOM 0 HD1 TYR A 10 -0.923 8.912 -6.924 1.00 45.15 H new ATOM 0 HD2 TYR A 10 -2.406 12.278 -4.773 1.00 43.22 H new ATOM 0 HE1 TYR A 10 -0.588 7.707 -4.812 1.00 33.14 H new ATOM 0 HE2 TYR A 10 -2.067 11.077 -2.658 1.00 54.15 H new ATOM 0 HH TYR A 10 -1.797 7.941 -2.339 1.00 24.01 H new ATOM 158 N CYS A 11 -1.434 8.980 -9.933 1.00 33.50 N ATOM 159 CA CYS A 11 -0.456 8.522 -10.914 1.00 14.30 C ATOM 160 C CYS A 11 -1.148 7.888 -12.116 1.00 71.12 C ATOM 161 O CYS A 11 -1.607 8.585 -13.021 1.00 43.32 O ATOM 162 CB CYS A 11 0.506 7.519 -10.276 1.00 41.41 C ATOM 163 SG CYS A 11 1.783 8.276 -9.243 1.00 34.10 S ATOM 0 H CYS A 11 -2.129 8.280 -9.673 1.00 33.50 H new ATOM 0 HA CYS A 11 0.110 9.388 -11.258 1.00 14.30 H new ATOM 0 HB2 CYS A 11 -0.067 6.817 -9.671 1.00 41.41 H new ATOM 0 HB3 CYS A 11 0.987 6.941 -11.065 1.00 41.41 H new ATOM 0 HG CYS A 11 2.546 7.348 -8.746 1.00 34.10 H new ATOM 169 N PHE A 12 -1.218 6.561 -12.120 1.00 32.24 N ATOM 170 CA PHE A 12 -1.851 5.832 -13.212 1.00 75.51 C ATOM 171 C PHE A 12 -3.234 6.401 -13.517 1.00 30.23 C ATOM 172 O PHE A 12 -3.793 6.162 -14.587 1.00 75.55 O ATOM 173 CB PHE A 12 -1.965 4.346 -12.864 1.00 23.13 C ATOM 174 CG PHE A 12 -2.993 4.054 -11.809 1.00 12.33 C ATOM 175 CD1 PHE A 12 -3.077 4.838 -10.669 1.00 73.20 C ATOM 176 CD2 PHE A 12 -3.876 2.996 -11.956 1.00 44.33 C ATOM 177 CE1 PHE A 12 -4.023 4.572 -9.696 1.00 42.53 C ATOM 178 CE2 PHE A 12 -4.823 2.726 -10.987 1.00 54.43 C ATOM 179 CZ PHE A 12 -4.896 3.515 -9.855 1.00 73.34 C ATOM 0 H PHE A 12 -0.844 5.969 -11.379 1.00 32.24 H new ATOM 0 HA PHE A 12 -1.227 5.944 -14.099 1.00 75.51 H new ATOM 0 HB2 PHE A 12 -2.214 3.788 -13.767 1.00 23.13 H new ATOM 0 HB3 PHE A 12 -0.994 3.985 -12.524 1.00 23.13 H new ATOM 0 HD1 PHE A 12 -2.396 5.666 -10.539 1.00 73.20 H new ATOM 0 HD2 PHE A 12 -3.823 2.375 -12.838 1.00 44.33 H new ATOM 0 HE1 PHE A 12 -4.079 5.191 -8.813 1.00 42.53 H new ATOM 0 HE2 PHE A 12 -5.506 1.899 -11.114 1.00 54.43 H new ATOM 0 HZ PHE A 12 -5.635 3.305 -9.096 1.00 73.34 H new ATOM 189 N CYS A 13 -3.779 7.154 -12.568 1.00 41.20 N ATOM 190 CA CYS A 13 -5.097 7.757 -12.733 1.00 42.12 C ATOM 191 C CYS A 13 -4.980 9.254 -13.004 1.00 30.44 C ATOM 192 O CYS A 13 -5.931 9.888 -13.461 1.00 63.13 O ATOM 193 CB CYS A 13 -5.950 7.517 -11.487 1.00 73.21 C ATOM 194 SG CYS A 13 -6.672 5.861 -11.395 1.00 4.35 S ATOM 0 H CYS A 13 -3.329 7.362 -11.677 1.00 41.20 H new ATOM 0 HA CYS A 13 -5.579 7.288 -13.590 1.00 42.12 H new ATOM 0 HB2 CYS A 13 -5.336 7.684 -10.602 1.00 73.21 H new ATOM 0 HB3 CYS A 13 -6.753 8.254 -11.462 1.00 73.21 H new ATOM 0 HG CYS A 13 -5.898 5.088 -10.693 1.00 4.35 H new ATOM 200 N ASP A 14 -3.809 9.812 -12.716 1.00 34.30 N ATOM 201 CA ASP A 14 -3.568 11.234 -12.927 1.00 50.34 C ATOM 202 C ASP A 14 -2.359 11.452 -13.832 1.00 20.21 C ATOM 203 O ASP A 14 -2.443 12.156 -14.838 1.00 24.23 O ATOM 204 CB ASP A 14 -3.353 11.941 -11.588 1.00 43.44 C ATOM 205 CG ASP A 14 -4.540 12.794 -11.186 1.00 72.32 C ATOM 206 OD1 ASP A 14 -5.660 12.248 -11.099 1.00 73.11 O ATOM 207 OD2 ASP A 14 -4.349 14.006 -10.958 1.00 14.34 O ATOM 0 H ASP A 14 -3.012 9.301 -12.336 1.00 34.30 H new ATOM 0 HA ASP A 14 -4.446 11.658 -13.415 1.00 50.34 H new ATOM 0 HB2 ASP A 14 -3.165 11.197 -10.814 1.00 43.44 H new ATOM 0 HB3 ASP A 14 -2.463 12.568 -11.650 1.00 43.44 H new ATOM 212 N ALA A 15 -1.236 10.843 -13.466 1.00 5.41 N ATOM 213 CA ALA A 15 -0.010 10.970 -14.244 1.00 62.25 C ATOM 214 C ALA A 15 -0.305 10.946 -15.740 1.00 43.44 C ATOM 215 O ALA A 15 0.244 11.742 -16.502 1.00 73.24 O ATOM 216 CB ALA A 15 0.964 9.859 -13.879 1.00 43.52 C ATOM 0 H ALA A 15 -1.150 10.257 -12.636 1.00 5.41 H new ATOM 0 HA ALA A 15 0.445 11.931 -14.005 1.00 62.25 H new ATOM 0 HB1 ALA A 15 1.875 9.966 -14.468 1.00 43.52 H new ATOM 0 HB2 ALA A 15 1.207 9.922 -12.818 1.00 43.52 H new ATOM 0 HB3 ALA A 15 0.508 8.892 -14.089 1.00 43.52 H new ATOM 222 N GLU A 16 -1.174 10.029 -16.153 1.00 64.14 N ATOM 223 CA GLU A 16 -1.539 9.902 -17.559 1.00 53.23 C ATOM 224 C GLU A 16 -2.943 10.446 -17.808 1.00 13.05 C ATOM 225 O GLU A 16 -3.286 10.819 -18.928 1.00 54.43 O ATOM 226 CB GLU A 16 -1.462 8.439 -17.999 1.00 72.33 C ATOM 227 CG GLU A 16 -1.138 8.263 -19.473 1.00 65.42 C ATOM 228 CD GLU A 16 -1.140 6.808 -19.901 1.00 62.13 C ATOM 229 OE1 GLU A 16 -1.768 5.985 -19.204 1.00 73.41 O ATOM 230 OE2 GLU A 16 -0.513 6.493 -20.935 1.00 4.35 O ATOM 0 H GLU A 16 -1.638 9.364 -15.535 1.00 64.14 H new ATOM 0 HA GLU A 16 -0.831 10.488 -18.146 1.00 53.23 H new ATOM 0 HB2 GLU A 16 -0.703 7.929 -17.405 1.00 72.33 H new ATOM 0 HB3 GLU A 16 -2.414 7.953 -17.784 1.00 72.33 H new ATOM 0 HG2 GLU A 16 -1.865 8.814 -20.069 1.00 65.42 H new ATOM 0 HG3 GLU A 16 -0.160 8.698 -19.681 1.00 65.42 H new