USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 82 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 142:sc= 0.065 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.764 13.111 0.490 1.00 0.00 N ATOM 2 CA GLY A 1 11.210 14.388 -0.127 1.00 0.00 C ATOM 3 C GLY A 1 12.688 14.721 0.114 1.00 0.00 C ATOM 4 O GLY A 1 13.545 14.382 -0.703 1.00 0.00 O ATOM 0 H1 GLY A 1 9.756 12.958 0.282 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.321 12.324 0.100 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.902 13.156 1.520 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.030 14.342 -1.201 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.598 15.201 0.264 1.00 0.00 H new ATOM 9 N CYS A 2 12.985 15.384 1.233 1.00 0.00 N ATOM 10 CA CYS A 2 14.375 15.784 1.591 1.00 0.00 C ATOM 11 C CYS A 2 15.131 14.646 2.373 1.00 0.00 C ATOM 12 O CYS A 2 15.284 14.707 3.597 1.00 0.00 O ATOM 13 CB CYS A 2 14.204 17.126 2.348 1.00 0.00 C ATOM 14 SG CYS A 2 15.749 18.048 2.333 1.00 0.00 S ATOM 0 H CYS A 2 12.286 15.664 1.921 1.00 0.00 H new ATOM 0 HA CYS A 2 15.026 15.929 0.729 1.00 0.00 H new ATOM 0 HB2 CYS A 2 13.415 17.717 1.883 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.895 16.936 3.376 1.00 0.00 H new ATOM 19 N CYS A 3 15.534 13.562 1.677 1.00 0.00 N ATOM 20 CA CYS A 3 15.830 12.257 2.333 1.00 0.00 C ATOM 21 C CYS A 3 17.094 12.190 3.267 1.00 0.00 C ATOM 22 O CYS A 3 18.126 12.820 3.018 1.00 0.00 O ATOM 23 CB CYS A 3 15.986 11.189 1.222 1.00 0.00 C ATOM 24 SG CYS A 3 14.612 11.065 0.060 1.00 0.00 S ATOM 0 H CYS A 3 15.663 13.558 0.665 1.00 0.00 H new ATOM 0 HA CYS A 3 14.989 12.086 3.005 1.00 0.00 H new ATOM 0 HB2 CYS A 3 16.895 11.405 0.660 1.00 0.00 H new ATOM 0 HB3 CYS A 3 16.127 10.217 1.695 1.00 0.00 H new ATOM 29 N SER A 4 17.044 11.313 4.284 1.00 0.00 N ATOM 30 CA SER A 4 18.267 10.609 4.784 1.00 0.00 C ATOM 31 C SER A 4 18.804 9.452 3.863 1.00 0.00 C ATOM 32 O SER A 4 20.012 9.192 3.856 1.00 0.00 O ATOM 33 CB SER A 4 17.987 10.061 6.201 1.00 0.00 C ATOM 34 OG SER A 4 17.813 11.111 7.157 1.00 0.00 O ATOM 0 H SER A 4 16.187 11.068 4.780 1.00 0.00 H new ATOM 0 HA SER A 4 19.060 11.357 4.787 1.00 0.00 H new ATOM 0 HB2 SER A 4 17.092 9.439 6.179 1.00 0.00 H new ATOM 0 HB3 SER A 4 18.813 9.421 6.512 1.00 0.00 H new ATOM 0 HG SER A 4 17.636 10.724 8.040 1.00 0.00 H new ATOM 40 N ASP A 5 17.947 8.753 3.087 1.00 0.00 N ATOM 41 CA ASP A 5 18.379 7.794 2.033 1.00 0.00 C ATOM 42 C ASP A 5 19.202 8.472 0.888 1.00 0.00 C ATOM 43 O ASP A 5 18.680 9.275 0.113 1.00 0.00 O ATOM 44 CB ASP A 5 17.112 7.055 1.527 1.00 0.00 C ATOM 45 CG ASP A 5 17.398 5.889 0.589 1.00 0.00 C ATOM 46 OD1 ASP A 5 17.270 5.943 -0.630 1.00 0.00 O ATOM 47 OD2 ASP A 5 17.850 4.796 1.257 1.00 0.00 O ATOM 0 H ASP A 5 16.934 8.834 3.170 1.00 0.00 H new ATOM 0 HA ASP A 5 19.078 7.071 2.454 1.00 0.00 H new ATOM 0 HB2 ASP A 5 16.554 6.685 2.387 1.00 0.00 H new ATOM 0 HB3 ASP A 5 16.470 7.770 1.013 1.00 0.00 H new ATOM 53 N LYS A 6 20.499 8.139 0.811 1.00 0.00 N ATOM 54 CA LYS A 6 21.526 8.984 0.136 1.00 0.00 C ATOM 55 C LYS A 6 21.317 9.376 -1.362 1.00 0.00 C ATOM 56 O LYS A 6 21.744 10.461 -1.760 1.00 0.00 O ATOM 57 CB LYS A 6 22.916 8.328 0.376 1.00 0.00 C ATOM 58 CG LYS A 6 23.442 8.346 1.834 1.00 0.00 C ATOM 59 CD LYS A 6 23.901 9.741 2.306 1.00 0.00 C ATOM 60 CE LYS A 6 24.262 9.813 3.792 1.00 0.00 C ATOM 61 NZ LYS A 6 23.046 9.963 4.618 1.00 0.00 N ATOM 0 H LYS A 6 20.877 7.280 1.211 1.00 0.00 H new ATOM 0 HA LYS A 6 21.431 9.964 0.604 1.00 0.00 H new ATOM 0 HB2 LYS A 6 22.867 7.291 0.043 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.646 8.832 -0.257 1.00 0.00 H new ATOM 0 HG2 LYS A 6 22.657 7.986 2.499 1.00 0.00 H new ATOM 0 HG3 LYS A 6 24.276 7.650 1.919 1.00 0.00 H new ATOM 0 HD2 LYS A 6 24.767 10.044 1.718 1.00 0.00 H new ATOM 0 HD3 LYS A 6 23.109 10.461 2.101 1.00 0.00 H new ATOM 0 HE2 LYS A 6 24.798 8.910 4.085 1.00 0.00 H new ATOM 0 HE3 LYS A 6 24.933 10.654 3.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 23.149 9.407 5.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 22.912 10.966 4.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 22.220 9.622 4.085 1.00 0.00 H new ATOM 74 N ARG A 7 20.638 8.558 -2.181 1.00 0.00 N ATOM 75 CA ARG A 7 20.173 8.991 -3.532 1.00 0.00 C ATOM 76 C ARG A 7 18.620 8.949 -3.781 1.00 0.00 C ATOM 77 O ARG A 7 18.140 8.694 -4.889 1.00 0.00 O ATOM 78 CB ARG A 7 21.087 8.271 -4.558 1.00 0.00 C ATOM 79 CG ARG A 7 21.136 8.850 -5.998 1.00 0.00 C ATOM 80 CD ARG A 7 21.505 10.346 -6.145 1.00 0.00 C ATOM 81 NE ARG A 7 20.317 11.247 -6.034 1.00 0.00 N ATOM 82 CZ ARG A 7 20.225 12.342 -5.277 1.00 0.00 C ATOM 83 NH1 ARG A 7 21.169 12.792 -4.511 1.00 0.00 N ATOM 84 NH2 ARG A 7 19.123 13.004 -5.309 1.00 0.00 N ATOM 0 H ARG A 7 20.394 7.596 -1.944 1.00 0.00 H new ATOM 0 HA ARG A 7 20.292 10.068 -3.650 1.00 0.00 H new ATOM 0 HB2 ARG A 7 22.102 8.268 -4.161 1.00 0.00 H new ATOM 0 HB3 ARG A 7 20.767 7.231 -4.623 1.00 0.00 H new ATOM 0 HG2 ARG A 7 21.855 8.266 -6.573 1.00 0.00 H new ATOM 0 HG3 ARG A 7 20.160 8.696 -6.458 1.00 0.00 H new ATOM 0 HD2 ARG A 7 22.232 10.614 -5.378 1.00 0.00 H new ATOM 0 HD3 ARG A 7 21.987 10.504 -7.110 1.00 0.00 H new ATOM 0 HE ARG A 7 19.498 11.001 -6.590 1.00 0.00 H new ATOM 0 HH11 ARG A 7 22.061 12.300 -4.458 1.00 0.00 H new ATOM 0 HH12 ARG A 7 21.020 13.639 -3.962 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.355 12.687 -5.900 1.00 0.00 H new ATOM 0 HH22 ARG A 7 19.017 13.846 -4.743 1.00 0.00 H new ATOM 97 N CYS A 8 17.801 9.352 -2.801 1.00 0.00 N ATOM 98 CA CYS A 8 16.942 10.558 -2.985 1.00 0.00 C ATOM 99 C CYS A 8 17.299 11.796 -2.081 1.00 0.00 C ATOM 100 O CYS A 8 16.448 12.663 -1.857 1.00 0.00 O ATOM 101 CB CYS A 8 15.472 10.108 -2.864 1.00 0.00 C ATOM 102 SG CYS A 8 14.989 9.543 -1.207 1.00 0.00 S ATOM 0 H CYS A 8 17.706 8.888 -1.898 1.00 0.00 H new ATOM 0 HA CYS A 8 17.135 10.960 -3.980 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.827 10.937 -3.153 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.293 9.302 -3.575 1.00 0.00 H new ATOM 107 N ALA A 9 18.546 11.934 -1.587 1.00 0.00 N ATOM 108 CA ALA A 9 18.902 12.977 -0.598 1.00 0.00 C ATOM 109 C ALA A 9 19.347 14.317 -1.251 1.00 0.00 C ATOM 110 O ALA A 9 20.529 14.603 -1.449 1.00 0.00 O ATOM 111 CB ALA A 9 19.940 12.368 0.360 1.00 0.00 C ATOM 0 H ALA A 9 19.327 11.335 -1.856 1.00 0.00 H new ATOM 0 HA ALA A 9 18.020 13.270 -0.029 1.00 0.00 H new ATOM 0 HB1 ALA A 9 20.227 13.110 1.105 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.509 11.500 0.859 1.00 0.00 H new ATOM 0 HB3 ALA A 9 20.821 12.062 -0.205 1.00 0.00 H new ATOM 117 N TRP A 10 18.370 15.200 -1.485 1.00 0.00 N ATOM 118 CA TRP A 10 18.538 16.655 -1.220 1.00 0.00 C ATOM 119 C TRP A 10 18.649 16.882 0.329 1.00 0.00 C ATOM 120 O TRP A 10 17.682 16.648 1.057 1.00 0.00 O ATOM 121 CB TRP A 10 17.301 17.324 -1.879 1.00 0.00 C ATOM 122 CG TRP A 10 17.173 18.846 -1.750 1.00 0.00 C ATOM 123 CD1 TRP A 10 16.142 19.512 -1.053 1.00 0.00 C ATOM 124 CD2 TRP A 10 17.919 19.846 -2.349 1.00 0.00 C ATOM 125 NE1 TRP A 10 16.232 20.909 -1.198 1.00 0.00 N ATOM 126 CE2 TRP A 10 17.323 21.091 -2.023 1.00 0.00 C ATOM 127 CE3 TRP A 10 19.083 19.799 -3.158 1.00 0.00 C ATOM 128 CZ2 TRP A 10 17.879 22.295 -2.508 1.00 0.00 C ATOM 129 CZ3 TRP A 10 19.627 21.004 -3.608 1.00 0.00 C ATOM 130 CH2 TRP A 10 19.033 22.232 -3.292 1.00 0.00 C ATOM 0 H TRP A 10 17.454 14.946 -1.856 1.00 0.00 H new ATOM 0 HA TRP A 10 19.446 17.091 -1.637 1.00 0.00 H new ATOM 0 HB2 TRP A 10 17.308 17.075 -2.940 1.00 0.00 H new ATOM 0 HB3 TRP A 10 16.406 16.873 -1.451 1.00 0.00 H new ATOM 0 HD1 TRP A 10 15.377 19.011 -0.478 1.00 0.00 H new ATOM 0 HE1 TRP A 10 15.630 21.623 -0.788 1.00 0.00 H new ATOM 0 HE3 TRP A 10 19.537 18.855 -3.420 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 17.421 23.245 -2.277 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 20.523 20.988 -4.211 1.00 0.00 H new ATOM 0 HH2 TRP A 10 19.475 23.146 -3.661 1.00 0.00 H new ATOM 141 N ARG A 11 19.846 17.202 0.843 1.00 0.00 N ATOM 142 CA ARG A 11 20.159 16.990 2.289 1.00 0.00 C ATOM 143 C ARG A 11 19.719 18.184 3.204 1.00 0.00 C ATOM 144 O ARG A 11 20.344 19.250 3.208 1.00 0.00 O ATOM 145 CB ARG A 11 21.669 16.629 2.406 1.00 0.00 C ATOM 146 CG ARG A 11 22.007 15.194 1.927 1.00 0.00 C ATOM 147 CD ARG A 11 23.511 14.877 1.921 1.00 0.00 C ATOM 148 NE ARG A 11 23.773 13.517 1.366 1.00 0.00 N ATOM 149 CZ ARG A 11 23.834 13.202 0.072 1.00 0.00 C ATOM 150 NH1 ARG A 11 23.650 14.039 -0.899 1.00 0.00 N ATOM 151 NH2 ARG A 11 24.100 11.986 -0.241 1.00 0.00 N ATOM 0 H ARG A 11 20.611 17.603 0.300 1.00 0.00 H new ATOM 0 HA ARG A 11 19.566 16.159 2.671 1.00 0.00 H new ATOM 0 HB2 ARG A 11 22.250 17.343 1.823 1.00 0.00 H new ATOM 0 HB3 ARG A 11 21.980 16.738 3.445 1.00 0.00 H new ATOM 0 HG2 ARG A 11 21.497 14.477 2.571 1.00 0.00 H new ATOM 0 HG3 ARG A 11 21.612 15.055 0.920 1.00 0.00 H new ATOM 0 HD2 ARG A 11 24.040 15.623 1.328 1.00 0.00 H new ATOM 0 HD3 ARG A 11 23.903 14.940 2.936 1.00 0.00 H new ATOM 0 HE ARG A 11 23.918 12.762 2.036 1.00 0.00 H new ATOM 0 HH11 ARG A 11 23.442 15.017 -0.697 1.00 0.00 H new ATOM 0 HH12 ARG A 11 23.713 13.720 -1.866 1.00 0.00 H new ATOM 0 HH21 ARG A 11 24.257 11.294 0.491 1.00 0.00 H new ATOM 0 HH22 ARG A 11 24.154 11.712 -1.222 1.00 0.00 H new ATOM 164 N CYS A 12 18.647 17.997 3.992 1.00 0.00 N ATOM 165 CA CYS A 12 18.204 18.974 5.023 1.00 0.00 C ATOM 166 C CYS A 12 18.985 18.838 6.363 1.00 0.00 C ATOM 167 O CYS A 12 19.286 17.770 6.897 1.00 0.00 O ATOM 168 CB CYS A 12 16.683 18.800 5.213 1.00 0.00 C ATOM 169 SG CYS A 12 15.789 19.427 3.777 1.00 0.00 S ATOM 170 OXT CYS A 12 19.320 20.048 6.892 1.00 0.00 O ATOM 0 H CYS A 12 18.057 17.167 3.939 1.00 0.00 H new ATOM 0 HA CYS A 12 18.424 19.985 4.680 1.00 0.00 H new ATOM 0 HB2 CYS A 12 16.448 17.746 5.363 1.00 0.00 H new ATOM 0 HB3 CYS A 12 16.360 19.330 6.109 1.00 0.00 H new TER 176 CYS A 12