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+ 177:sc= -0.478 (180deg=-0.492) USER MOD Single : A 2 TYR OH : rot -118:sc= 1.28 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot -88:sc= 0.413 USER MOD Single : A 11 CYS SG : rot 172:sc= -0.416 USER MOD Single : A 13 CYS SG : rot 94:sc= 1.93 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.515 0.195 0.059 1.00 22.52 N ATOM 2 CA VAL A 1 2.272 0.178 -1.187 1.00 52.21 C ATOM 3 C VAL A 1 1.449 0.748 -2.337 1.00 0.30 C ATOM 4 O VAL A 1 1.993 1.132 -3.373 1.00 0.33 O ATOM 5 CB VAL A 1 2.723 -1.249 -1.551 1.00 52.21 C ATOM 6 CG1 VAL A 1 1.519 -2.164 -1.717 1.00 11.41 C ATOM 7 CG2 VAL A 1 3.569 -1.233 -2.815 1.00 62.41 C ATOM 0 H1 VAL A 1 2.079 -0.245 0.814 1.00 22.52 H new ATOM 0 H2 VAL A 1 1.295 1.178 0.318 1.00 22.52 H new ATOM 0 H3 VAL A 1 0.630 -0.336 -0.065 1.00 22.52 H new ATOM 0 HA VAL A 1 3.153 0.800 -1.031 1.00 52.21 H new ATOM 0 HB VAL A 1 3.334 -1.637 -0.736 1.00 52.21 H new ATOM 0 HG11 VAL A 1 1.857 -3.168 -1.974 1.00 11.41 H new ATOM 0 HG12 VAL A 1 0.957 -2.198 -0.784 1.00 11.41 H new ATOM 0 HG13 VAL A 1 0.879 -1.782 -2.512 1.00 11.41 H new ATOM 0 HG21 VAL A 1 3.879 -2.249 -3.058 1.00 62.41 H new ATOM 0 HG22 VAL A 1 2.984 -0.825 -3.639 1.00 62.41 H new ATOM 0 HG23 VAL A 1 4.451 -0.613 -2.655 1.00 62.41 H new ATOM 17 N TYR A 2 0.135 0.801 -2.148 1.00 24.03 N ATOM 18 CA TYR A 2 -0.764 1.323 -3.170 1.00 62.32 C ATOM 19 C TYR A 2 -1.552 2.518 -2.644 1.00 34.13 C ATOM 20 O TYR A 2 -2.778 2.486 -2.535 1.00 13.41 O ATOM 21 CB TYR A 2 -1.726 0.230 -3.639 1.00 65.33 C ATOM 22 CG TYR A 2 -2.246 0.443 -5.043 1.00 34.14 C ATOM 23 CD1 TYR A 2 -1.554 -0.045 -6.144 1.00 3.13 C ATOM 24 CD2 TYR A 2 -3.432 1.132 -5.267 1.00 72.42 C ATOM 25 CE1 TYR A 2 -2.026 0.148 -7.428 1.00 4.45 C ATOM 26 CE2 TYR A 2 -3.913 1.328 -6.547 1.00 45.35 C ATOM 27 CZ TYR A 2 -3.205 0.835 -7.624 1.00 54.33 C ATOM 28 OH TYR A 2 -3.680 1.029 -8.902 1.00 24.35 O ATOM 0 H TYR A 2 -0.331 0.489 -1.296 1.00 24.03 H new ATOM 0 HA TYR A 2 -0.160 1.653 -4.015 1.00 62.32 H new ATOM 0 HB2 TYR A 2 -1.219 -0.734 -3.591 1.00 65.33 H new ATOM 0 HB3 TYR A 2 -2.570 0.181 -2.951 1.00 65.33 H new ATOM 0 HD1 TYR A 2 -0.631 -0.585 -5.994 1.00 3.13 H new ATOM 0 HD2 TYR A 2 -3.987 1.521 -4.426 1.00 72.42 H new ATOM 0 HE1 TYR A 2 -1.475 -0.237 -8.273 1.00 4.45 H new ATOM 0 HE2 TYR A 2 -4.838 1.864 -6.704 1.00 45.35 H new ATOM 0 HH TYR A 2 -3.716 1.989 -9.095 1.00 24.35 H new ATOM 38 N PRO A 3 -0.833 3.599 -2.309 1.00 44.20 N ATOM 39 CA PRO A 3 -1.443 4.827 -1.789 1.00 61.44 C ATOM 40 C PRO A 3 -2.246 5.569 -2.852 1.00 14.14 C ATOM 41 O PRO A 3 -2.776 6.652 -2.600 1.00 30.42 O ATOM 42 CB PRO A 3 -0.239 5.662 -1.349 1.00 4.34 C ATOM 43 CG PRO A 3 0.891 5.171 -2.187 1.00 33.13 C ATOM 44 CD PRO A 3 0.632 3.707 -2.413 1.00 23.03 C ATOM 0 HA PRO A 3 -2.153 4.622 -0.987 1.00 61.44 H new ATOM 0 HB2 PRO A 3 -0.416 6.726 -1.508 1.00 4.34 H new ATOM 0 HB3 PRO A 3 -0.031 5.528 -0.287 1.00 4.34 H new ATOM 0 HG2 PRO A 3 0.938 5.710 -3.133 1.00 33.13 H new ATOM 0 HG3 PRO A 3 1.846 5.326 -1.684 1.00 33.13 H new ATOM 0 HD2 PRO A 3 0.990 3.382 -3.390 1.00 23.03 H new ATOM 0 HD3 PRO A 3 1.134 3.090 -1.668 1.00 23.03 H new ATOM 52 N PHE A 4 -2.334 4.980 -4.040 1.00 3.51 N ATOM 53 CA PHE A 4 -3.073 5.587 -5.141 1.00 63.00 C ATOM 54 C PHE A 4 -4.568 5.624 -4.837 1.00 44.43 C ATOM 55 O PHE A 4 -5.015 6.361 -3.959 1.00 1.02 O ATOM 56 CB PHE A 4 -2.823 4.814 -6.438 1.00 35.34 C ATOM 57 CG PHE A 4 -1.368 4.580 -6.726 1.00 31.23 C ATOM 58 CD1 PHE A 4 -0.697 3.514 -6.148 1.00 63.15 C ATOM 59 CD2 PHE A 4 -0.671 5.425 -7.574 1.00 15.20 C ATOM 60 CE1 PHE A 4 0.643 3.297 -6.411 1.00 73.03 C ATOM 61 CE2 PHE A 4 0.668 5.213 -7.841 1.00 20.00 C ATOM 62 CZ PHE A 4 1.326 4.147 -7.260 1.00 34.35 C ATOM 0 H PHE A 4 -1.903 4.083 -4.265 1.00 3.51 H new ATOM 0 HA PHE A 4 -2.720 6.611 -5.263 1.00 63.00 H new ATOM 0 HB2 PHE A 4 -3.333 3.852 -6.382 1.00 35.34 H new ATOM 0 HB3 PHE A 4 -3.266 5.362 -7.269 1.00 35.34 H new ATOM 0 HD1 PHE A 4 -1.226 2.846 -5.485 1.00 63.15 H new ATOM 0 HD2 PHE A 4 -1.181 6.260 -8.032 1.00 15.20 H new ATOM 0 HE1 PHE A 4 1.156 2.464 -5.953 1.00 73.03 H new ATOM 0 HE2 PHE A 4 1.199 5.880 -8.503 1.00 20.00 H new ATOM 0 HZ PHE A 4 2.372 3.978 -7.469 1.00 34.35 H new ATOM 72 N MET A 5 -5.335 4.825 -5.571 1.00 43.14 N ATOM 73 CA MET A 5 -6.779 4.766 -5.381 1.00 12.15 C ATOM 74 C MET A 5 -7.133 4.787 -3.897 1.00 21.01 C ATOM 75 O MET A 5 -8.135 5.379 -3.497 1.00 33.12 O ATOM 76 CB MET A 5 -7.351 3.507 -6.035 1.00 63.13 C ATOM 77 CG MET A 5 -8.196 3.792 -7.266 1.00 43.22 C ATOM 78 SD MET A 5 -9.965 3.739 -6.922 1.00 22.22 S ATOM 79 CE MET A 5 -10.636 3.897 -8.575 1.00 14.13 C ATOM 0 H MET A 5 -4.980 4.209 -6.303 1.00 43.14 H new ATOM 0 HA MET A 5 -7.218 5.644 -5.855 1.00 12.15 H new ATOM 0 HB2 MET A 5 -6.530 2.847 -6.313 1.00 63.13 H new ATOM 0 HB3 MET A 5 -7.957 2.971 -5.304 1.00 63.13 H new ATOM 0 HG2 MET A 5 -7.936 4.774 -7.661 1.00 43.22 H new ATOM 0 HG3 MET A 5 -7.959 3.064 -8.041 1.00 43.22 H new ATOM 0 HE1 MET A 5 -11.725 3.881 -8.529 1.00 14.13 H new ATOM 0 HE2 MET A 5 -10.305 4.839 -9.013 1.00 14.13 H new ATOM 0 HE3 MET A 5 -10.287 3.068 -9.190 1.00 14.13 H new ATOM 89 N TRP A 6 -6.305 4.138 -3.087 1.00 24.21 N ATOM 90 CA TRP A 6 -6.531 4.082 -1.647 1.00 50.11 C ATOM 91 C TRP A 6 -7.004 5.432 -1.118 1.00 24.42 C ATOM 92 O TRP A 6 -8.179 5.607 -0.799 1.00 62.00 O ATOM 93 CB TRP A 6 -5.252 3.657 -0.925 1.00 24.21 C ATOM 94 CG TRP A 6 -5.348 2.300 -0.296 1.00 23.22 C ATOM 95 CD1 TRP A 6 -4.857 1.128 -0.796 1.00 70.34 C ATOM 96 CD2 TRP A 6 -5.975 1.975 0.950 1.00 44.22 C ATOM 97 NE1 TRP A 6 -5.141 0.094 0.063 1.00 73.10 N ATOM 98 CE2 TRP A 6 -5.825 0.588 1.142 1.00 34.31 C ATOM 99 CE3 TRP A 6 -6.646 2.722 1.922 1.00 25.52 C ATOM 100 CZ2 TRP A 6 -6.324 -0.065 2.266 1.00 30.50 C ATOM 101 CZ3 TRP A 6 -7.140 2.072 3.037 1.00 71.31 C ATOM 102 CH2 TRP A 6 -6.977 0.690 3.202 1.00 63.20 C ATOM 0 H TRP A 6 -5.471 3.643 -3.402 1.00 24.21 H new ATOM 0 HA TRP A 6 -7.310 3.344 -1.455 1.00 50.11 H new ATOM 0 HB2 TRP A 6 -4.424 3.663 -1.634 1.00 24.21 H new ATOM 0 HB3 TRP A 6 -5.017 4.391 -0.154 1.00 24.21 H new ATOM 0 HD1 TRP A 6 -4.324 1.028 -1.730 1.00 70.34 H new ATOM 0 HE1 TRP A 6 -4.884 -0.883 -0.080 1.00 73.10 H new ATOM 0 HE3 TRP A 6 -6.776 3.788 1.804 1.00 25.52 H new ATOM 0 HZ2 TRP A 6 -6.200 -1.130 2.395 1.00 30.50 H new ATOM 0 HZ3 TRP A 6 -7.661 2.639 3.794 1.00 71.31 H new ATOM 0 HH2 TRP A 6 -7.374 0.212 4.085 1.00 63.20 H new ATOM 113 N GLY A 7 -6.080 6.384 -1.027 1.00 23.41 N ATOM 114 CA GLY A 7 -6.422 7.705 -0.536 1.00 14.44 C ATOM 115 C GLY A 7 -6.684 8.691 -1.657 1.00 44.12 C ATOM 116 O GLY A 7 -7.061 9.836 -1.412 1.00 21.05 O ATOM 0 H GLY A 7 -5.101 6.263 -1.285 1.00 23.41 H new ATOM 0 HA2 GLY A 7 -7.307 7.636 0.097 1.00 14.44 H new ATOM 0 HA3 GLY A 7 -5.611 8.078 0.089 1.00 14.44 H new ATOM 120 N GLY A 8 -6.481 8.246 -2.894 1.00 4.04 N ATOM 121 CA GLY A 8 -6.700 9.110 -4.038 1.00 42.55 C ATOM 122 C GLY A 8 -5.620 8.962 -5.092 1.00 0.41 C ATOM 123 O GLY A 8 -4.586 9.626 -5.028 1.00 3.14 O ATOM 0 H GLY A 8 -6.169 7.302 -3.123 1.00 4.04 H new ATOM 0 HA2 GLY A 8 -7.669 8.882 -4.481 1.00 42.55 H new ATOM 0 HA3 GLY A 8 -6.738 10.147 -3.704 1.00 42.55 H new ATOM 127 N ALA A 9 -5.859 8.088 -6.064 1.00 15.22 N ATOM 128 CA ALA A 9 -4.899 7.855 -7.136 1.00 14.45 C ATOM 129 C ALA A 9 -4.426 9.171 -7.744 1.00 54.03 C ATOM 130 O ALA A 9 -5.235 10.031 -8.094 1.00 35.20 O ATOM 131 CB ALA A 9 -5.511 6.965 -8.207 1.00 44.14 C ATOM 0 H ALA A 9 -6.710 7.529 -6.131 1.00 15.22 H new ATOM 0 HA ALA A 9 -4.032 7.349 -6.711 1.00 14.45 H new ATOM 0 HB1 ALA A 9 -4.783 6.799 -9.002 1.00 44.14 H new ATOM 0 HB2 ALA A 9 -5.793 6.008 -7.768 1.00 44.14 H new ATOM 0 HB3 ALA A 9 -6.396 7.449 -8.621 1.00 44.14 H new ATOM 137 N TYR A 10 -3.112 9.322 -7.868 1.00 35.24 N ATOM 138 CA TYR A 10 -2.532 10.535 -8.431 1.00 62.44 C ATOM 139 C TYR A 10 -1.445 10.197 -9.447 1.00 25.01 C ATOM 140 O TYR A 10 -0.604 11.036 -9.776 1.00 35.54 O ATOM 141 CB TYR A 10 -1.953 11.412 -7.320 1.00 41.24 C ATOM 142 CG TYR A 10 -1.739 10.676 -6.017 1.00 15.42 C ATOM 143 CD1 TYR A 10 -1.215 9.390 -6.001 1.00 33.44 C ATOM 144 CD2 TYR A 10 -2.063 11.267 -4.802 1.00 3.34 C ATOM 145 CE1 TYR A 10 -1.019 8.713 -4.812 1.00 52.12 C ATOM 146 CE2 TYR A 10 -1.869 10.599 -3.608 1.00 64.14 C ATOM 147 CZ TYR A 10 -1.347 9.322 -3.619 1.00 1.12 C ATOM 148 OH TYR A 10 -1.153 8.652 -2.432 1.00 54.53 O ATOM 0 H TYR A 10 -2.429 8.619 -7.586 1.00 35.24 H new ATOM 0 HA TYR A 10 -3.324 11.083 -8.941 1.00 62.44 H new ATOM 0 HB2 TYR A 10 -1.002 11.826 -7.654 1.00 41.24 H new ATOM 0 HB3 TYR A 10 -2.624 12.254 -7.146 1.00 41.24 H new ATOM 0 HD1 TYR A 10 -0.956 8.911 -6.934 1.00 33.44 H new ATOM 0 HD2 TYR A 10 -2.474 12.266 -4.791 1.00 3.34 H new ATOM 0 HE1 TYR A 10 -0.611 7.713 -4.817 1.00 52.12 H new ATOM 0 HE2 TYR A 10 -2.124 11.074 -2.672 1.00 64.14 H new ATOM 0 HH TYR A 10 -1.951 8.125 -2.220 1.00 54.53 H new ATOM 158 N CYS A 11 -1.468 8.964 -9.940 1.00 63.13 N ATOM 159 CA CYS A 11 -0.484 8.513 -10.919 1.00 13.32 C ATOM 160 C CYS A 11 -1.168 7.869 -12.120 1.00 54.53 C ATOM 161 O CYS A 11 -1.633 8.560 -13.027 1.00 42.35 O ATOM 162 CB CYS A 11 0.487 7.521 -10.277 1.00 53.12 C ATOM 163 SG CYS A 11 1.755 8.292 -9.245 1.00 0.13 S ATOM 0 H CYS A 11 -2.157 8.258 -9.678 1.00 63.13 H new ATOM 0 HA CYS A 11 0.073 9.383 -11.265 1.00 13.32 H new ATOM 0 HB2 CYS A 11 -0.080 6.815 -9.670 1.00 53.12 H new ATOM 0 HB3 CYS A 11 0.975 6.945 -11.064 1.00 53.12 H new ATOM 0 HG CYS A 11 2.418 7.371 -8.612 1.00 0.13 H new ATOM 169 N PHE A 12 -1.226 6.542 -12.121 1.00 24.22 N ATOM 170 CA PHE A 12 -1.851 5.804 -13.212 1.00 64.13 C ATOM 171 C PHE A 12 -3.238 6.360 -13.520 1.00 60.51 C ATOM 172 O PHE A 12 -3.793 6.113 -14.591 1.00 74.24 O ATOM 173 CB PHE A 12 -1.950 4.318 -12.860 1.00 55.22 C ATOM 174 CG PHE A 12 -2.978 4.020 -11.806 1.00 24.33 C ATOM 175 CD1 PHE A 12 -3.070 4.805 -10.668 1.00 52.01 C ATOM 176 CD2 PHE A 12 -3.850 2.953 -11.952 1.00 51.30 C ATOM 177 CE1 PHE A 12 -4.014 4.533 -9.696 1.00 14.41 C ATOM 178 CE2 PHE A 12 -4.797 2.677 -10.984 1.00 4.14 C ATOM 179 CZ PHE A 12 -4.878 3.467 -9.854 1.00 11.34 C ATOM 0 H PHE A 12 -0.847 5.955 -11.378 1.00 24.22 H new ATOM 0 HA PHE A 12 -1.228 5.919 -14.099 1.00 64.13 H new ATOM 0 HB2 PHE A 12 -2.191 3.754 -13.761 1.00 55.22 H new ATOM 0 HB3 PHE A 12 -0.977 3.968 -12.516 1.00 55.22 H new ATOM 0 HD1 PHE A 12 -2.396 5.639 -10.539 1.00 52.01 H new ATOM 0 HD2 PHE A 12 -3.789 2.330 -12.832 1.00 51.30 H new ATOM 0 HE1 PHE A 12 -4.076 5.153 -8.814 1.00 14.41 H new ATOM 0 HE2 PHE A 12 -5.473 1.844 -11.111 1.00 4.14 H new ATOM 0 HZ PHE A 12 -5.616 3.252 -9.095 1.00 11.34 H new ATOM 189 N CYS A 13 -3.791 7.110 -12.574 1.00 34.52 N ATOM 190 CA CYS A 13 -5.115 7.700 -12.742 1.00 63.33 C ATOM 191 C CYS A 13 -5.012 9.196 -13.017 1.00 4.42 C ATOM 192 O CYS A 13 -5.967 9.820 -13.478 1.00 54.41 O ATOM 193 CB CYS A 13 -5.967 7.455 -11.496 1.00 74.15 C ATOM 194 SG CYS A 13 -6.674 5.793 -11.400 1.00 42.22 S ATOM 0 H CYS A 13 -3.344 7.324 -11.683 1.00 34.52 H new ATOM 0 HA CYS A 13 -5.592 7.224 -13.598 1.00 63.33 H new ATOM 0 HB2 CYS A 13 -5.356 7.630 -10.611 1.00 74.15 H new ATOM 0 HB3 CYS A 13 -6.777 8.184 -11.473 1.00 74.15 H new ATOM 0 HG CYS A 13 -5.893 5.029 -10.695 1.00 42.22 H new ATOM 200 N ASP A 14 -3.847 9.766 -12.729 1.00 2.42 N ATOM 201 CA ASP A 14 -3.619 11.191 -12.944 1.00 25.41 C ATOM 202 C ASP A 14 -2.411 11.417 -13.848 1.00 25.24 C ATOM 203 O ASP A 14 -2.500 12.117 -14.856 1.00 4.25 O ATOM 204 CB ASP A 14 -3.411 11.903 -11.607 1.00 13.43 C ATOM 205 CG ASP A 14 -4.607 12.747 -11.209 1.00 23.32 C ATOM 206 OD1 ASP A 14 -5.745 12.356 -11.542 1.00 20.05 O ATOM 207 OD2 ASP A 14 -4.404 13.798 -10.565 1.00 61.14 O ATOM 0 H ASP A 14 -3.046 9.264 -12.346 1.00 2.42 H new ATOM 0 HA ASP A 14 -4.500 11.605 -13.434 1.00 25.41 H new ATOM 0 HB2 ASP A 14 -3.218 11.163 -10.831 1.00 13.43 H new ATOM 0 HB3 ASP A 14 -2.527 12.537 -11.670 1.00 13.43 H new ATOM 212 N ALA A 15 -1.282 10.820 -13.479 1.00 21.04 N ATOM 213 CA ALA A 15 -0.056 10.956 -14.256 1.00 75.42 C ATOM 214 C ALA A 15 -0.350 10.927 -15.752 1.00 64.14 C ATOM 215 O ALA A 15 0.208 11.713 -16.518 1.00 31.51 O ATOM 216 CB ALA A 15 0.927 9.855 -13.888 1.00 31.41 C ATOM 0 H ALA A 15 -1.191 10.237 -12.647 1.00 21.04 H new ATOM 0 HA ALA A 15 0.391 11.921 -14.018 1.00 75.42 H new ATOM 0 HB1 ALA A 15 1.838 9.969 -14.476 1.00 31.41 H new ATOM 0 HB2 ALA A 15 1.169 9.923 -12.827 1.00 31.41 H new ATOM 0 HB3 ALA A 15 0.480 8.883 -14.097 1.00 31.41 H new ATOM 222 N GLU A 16 -1.227 10.016 -16.161 1.00 52.05 N ATOM 223 CA GLU A 16 -1.592 9.885 -17.567 1.00 52.22 C ATOM 224 C GLU A 16 -2.992 10.437 -17.819 1.00 53.14 C ATOM 225 O GLU A 16 -3.332 10.808 -18.942 1.00 62.43 O ATOM 226 CB GLU A 16 -1.524 8.419 -18.000 1.00 53.24 C ATOM 227 CG GLU A 16 -1.200 8.234 -19.473 1.00 41.22 C ATOM 228 CD GLU A 16 -2.303 7.517 -20.228 1.00 5.12 C ATOM 229 OE1 GLU A 16 -3.409 8.086 -20.342 1.00 63.54 O ATOM 230 OE2 GLU A 16 -2.060 6.388 -20.703 1.00 42.32 O ATOM 0 H GLU A 16 -1.698 9.358 -15.540 1.00 52.05 H new ATOM 0 HA GLU A 16 -0.881 10.464 -18.156 1.00 52.22 H new ATOM 0 HB2 GLU A 16 -0.769 7.907 -17.403 1.00 53.24 H new ATOM 0 HB3 GLU A 16 -2.479 7.940 -17.784 1.00 53.24 H new ATOM 0 HG2 GLU A 16 -1.028 9.209 -19.928 1.00 41.22 H new ATOM 0 HG3 GLU A 16 -0.273 7.669 -19.569 1.00 41.22 H new