USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 78 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -140:sc= 0.0549 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 9 N CYS A 2 13.404 15.189 0.558 1.00 0.00 N ATOM 10 CA CYS A 2 14.574 15.749 1.293 1.00 0.00 C ATOM 11 C CYS A 2 15.133 14.723 2.341 1.00 0.00 C ATOM 12 O CYS A 2 14.981 14.880 3.557 1.00 0.00 O ATOM 13 CB CYS A 2 14.172 17.137 1.847 1.00 0.00 C ATOM 14 SG CYS A 2 15.665 18.115 2.120 1.00 0.00 S ATOM 0 HA CYS A 2 15.426 15.913 0.634 1.00 0.00 H new ATOM 0 HB2 CYS A 2 13.512 17.646 1.145 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.620 17.025 2.780 1.00 0.00 H new ATOM 19 N CYS A 3 15.758 13.644 1.843 1.00 0.00 N ATOM 20 CA CYS A 3 16.045 12.430 2.645 1.00 0.00 C ATOM 21 C CYS A 3 17.398 12.417 3.441 1.00 0.00 C ATOM 22 O CYS A 3 18.402 13.022 3.051 1.00 0.00 O ATOM 23 CB CYS A 3 16.026 11.272 1.616 1.00 0.00 C ATOM 24 SG CYS A 3 14.510 11.226 0.637 1.00 0.00 S ATOM 0 H CYS A 3 16.080 13.582 0.877 1.00 0.00 H new ATOM 0 HA CYS A 3 15.300 12.359 3.437 1.00 0.00 H new ATOM 0 HB2 CYS A 3 16.881 11.373 0.948 1.00 0.00 H new ATOM 0 HB3 CYS A 3 16.142 10.324 2.141 1.00 0.00 H new ATOM 29 N SER A 4 17.452 11.608 4.513 1.00 0.00 N ATOM 30 CA SER A 4 18.726 10.962 4.969 1.00 0.00 C ATOM 31 C SER A 4 19.251 9.760 4.102 1.00 0.00 C ATOM 32 O SER A 4 20.453 9.478 4.122 1.00 0.00 O ATOM 33 CB SER A 4 18.553 10.491 6.429 1.00 0.00 C ATOM 34 OG SER A 4 18.358 11.590 7.320 1.00 0.00 O ATOM 0 H SER A 4 16.641 11.378 5.087 1.00 0.00 H new ATOM 0 HA SER A 4 19.486 11.735 4.860 1.00 0.00 H new ATOM 0 HB2 SER A 4 17.701 9.814 6.494 1.00 0.00 H new ATOM 0 HB3 SER A 4 19.433 9.926 6.736 1.00 0.00 H new ATOM 0 HG SER A 4 18.250 11.255 8.235 1.00 0.00 H new ATOM 40 N ASP A 5 18.385 9.045 3.352 1.00 0.00 N ATOM 41 CA ASP A 5 18.817 8.129 2.260 1.00 0.00 C ATOM 42 C ASP A 5 19.466 8.914 1.081 1.00 0.00 C ATOM 43 O ASP A 5 18.793 9.678 0.385 1.00 0.00 O ATOM 44 CB ASP A 5 17.581 7.293 1.830 1.00 0.00 C ATOM 45 CG ASP A 5 17.834 6.162 0.828 1.00 0.00 C ATOM 46 OD1 ASP A 5 17.765 4.970 1.111 1.00 0.00 O ATOM 47 OD2 ASP A 5 18.109 6.627 -0.421 1.00 0.00 O ATOM 0 H ASP A 5 17.374 9.082 3.480 1.00 0.00 H new ATOM 0 HA ASP A 5 19.597 7.453 2.610 1.00 0.00 H new ATOM 0 HB2 ASP A 5 17.133 6.861 2.725 1.00 0.00 H new ATOM 0 HB3 ASP A 5 16.844 7.971 1.400 1.00 0.00 H new ATOM 53 N LYS A 6 20.767 8.697 0.852 1.00 0.00 N ATOM 54 CA LYS A 6 21.582 9.514 -0.094 1.00 0.00 C ATOM 55 C LYS A 6 21.215 9.472 -1.625 1.00 0.00 C ATOM 56 O LYS A 6 21.751 10.265 -2.406 1.00 0.00 O ATOM 57 CB LYS A 6 23.079 9.209 0.199 1.00 0.00 C ATOM 58 CG LYS A 6 23.618 9.489 1.633 1.00 0.00 C ATOM 59 CD LYS A 6 23.381 10.928 2.142 1.00 0.00 C ATOM 60 CE LYS A 6 24.106 11.303 3.444 1.00 0.00 C ATOM 61 NZ LYS A 6 23.522 10.609 4.608 1.00 0.00 N ATOM 0 H LYS A 6 21.296 7.955 1.310 1.00 0.00 H new ATOM 0 HA LYS A 6 21.334 10.556 0.109 1.00 0.00 H new ATOM 0 HB2 LYS A 6 23.254 8.156 -0.023 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.681 9.788 -0.502 1.00 0.00 H new ATOM 0 HG2 LYS A 6 23.148 8.791 2.326 1.00 0.00 H new ATOM 0 HG3 LYS A 6 24.688 9.284 1.651 1.00 0.00 H new ATOM 0 HD2 LYS A 6 23.690 11.625 1.363 1.00 0.00 H new ATOM 0 HD3 LYS A 6 22.310 11.069 2.290 1.00 0.00 H new ATOM 0 HE2 LYS A 6 25.162 11.048 3.360 1.00 0.00 H new ATOM 0 HE3 LYS A 6 24.049 12.381 3.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 23.482 11.261 5.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 22.561 10.288 4.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 24.111 9.788 4.854 1.00 0.00 H new ATOM 74 N ARG A 7 20.249 8.634 -2.044 1.00 0.00 N ATOM 75 CA ARG A 7 19.439 8.882 -3.267 1.00 0.00 C ATOM 76 C ARG A 7 17.892 8.655 -3.089 1.00 0.00 C ATOM 77 O ARG A 7 17.233 7.917 -3.823 1.00 0.00 O ATOM 78 CB ARG A 7 20.091 8.089 -4.426 1.00 0.00 C ATOM 79 CG ARG A 7 19.745 8.587 -5.849 1.00 0.00 C ATOM 80 CD ARG A 7 20.287 9.992 -6.199 1.00 0.00 C ATOM 81 NE ARG A 7 19.275 11.068 -5.995 1.00 0.00 N ATOM 82 CZ ARG A 7 19.407 12.141 -5.218 1.00 0.00 C ATOM 83 NH1 ARG A 7 20.425 12.385 -4.447 1.00 0.00 N ATOM 84 NH2 ARG A 7 18.456 12.999 -5.232 1.00 0.00 N ATOM 0 H ARG A 7 20.004 7.773 -1.555 1.00 0.00 H new ATOM 0 HA ARG A 7 19.462 9.945 -3.508 1.00 0.00 H new ATOM 0 HB2 ARG A 7 21.173 8.121 -4.302 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.791 7.044 -4.342 1.00 0.00 H new ATOM 0 HG2 ARG A 7 20.136 7.872 -6.573 1.00 0.00 H new ATOM 0 HG3 ARG A 7 18.661 8.594 -5.962 1.00 0.00 H new ATOM 0 HD2 ARG A 7 21.163 10.202 -5.585 1.00 0.00 H new ATOM 0 HD3 ARG A 7 20.616 10.001 -7.238 1.00 0.00 H new ATOM 0 HE ARG A 7 18.394 10.972 -6.501 1.00 0.00 H new ATOM 0 HH11 ARG A 7 21.203 11.727 -4.407 1.00 0.00 H new ATOM 0 HH12 ARG A 7 20.445 13.234 -3.883 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.639 12.845 -5.823 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.516 13.836 -4.652 1.00 0.00 H new ATOM 97 N CYS A 8 17.233 9.362 -2.166 1.00 0.00 N ATOM 98 CA CYS A 8 16.399 10.534 -2.577 1.00 0.00 C ATOM 99 C CYS A 8 16.813 11.919 -1.963 1.00 0.00 C ATOM 100 O CYS A 8 15.999 12.845 -1.874 1.00 0.00 O ATOM 101 CB CYS A 8 14.920 10.165 -2.339 1.00 0.00 C ATOM 102 SG CYS A 8 14.553 9.679 -0.638 1.00 0.00 S ATOM 0 H CYS A 8 17.247 9.168 -1.165 1.00 0.00 H new ATOM 0 HA CYS A 8 16.577 10.716 -3.637 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.295 11.017 -2.606 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.647 9.348 -3.007 1.00 0.00 H new ATOM 107 N ALA A 9 18.087 12.111 -1.580 1.00 0.00 N ATOM 108 CA ALA A 9 18.504 13.268 -0.766 1.00 0.00 C ATOM 109 C ALA A 9 18.735 14.574 -1.586 1.00 0.00 C ATOM 110 O ALA A 9 19.777 14.787 -2.211 1.00 0.00 O ATOM 111 CB ALA A 9 19.727 12.818 0.047 1.00 0.00 C ATOM 0 H ALA A 9 18.849 11.478 -1.822 1.00 0.00 H new ATOM 0 HA ALA A 9 17.696 13.561 -0.096 1.00 0.00 H new ATOM 0 HB1 ALA A 9 20.075 13.643 0.668 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.452 11.976 0.682 1.00 0.00 H new ATOM 0 HB3 ALA A 9 20.524 12.515 -0.632 1.00 0.00 H new ATOM 117 N TRP A 10 17.801 15.528 -1.452 1.00 0.00 N ATOM 118 CA TRP A 10 18.202 16.880 -0.973 1.00 0.00 C ATOM 119 C TRP A 10 18.546 16.774 0.554 1.00 0.00 C ATOM 120 O TRP A 10 17.725 16.314 1.349 1.00 0.00 O ATOM 121 CB TRP A 10 17.077 17.906 -1.280 1.00 0.00 C ATOM 122 CG TRP A 10 17.457 19.391 -1.079 1.00 0.00 C ATOM 123 CD1 TRP A 10 17.865 20.013 0.129 1.00 0.00 C ATOM 124 CD2 TRP A 10 17.462 20.406 -2.022 1.00 0.00 C ATOM 125 NE1 TRP A 10 18.124 21.386 -0.044 1.00 0.00 N ATOM 126 CE2 TRP A 10 17.886 21.603 -1.389 1.00 0.00 C ATOM 127 CE3 TRP A 10 17.133 20.408 -3.400 1.00 0.00 C ATOM 128 CZ2 TRP A 10 18.004 22.798 -2.133 1.00 0.00 C ATOM 129 CZ3 TRP A 10 17.274 21.594 -4.120 1.00 0.00 C ATOM 130 CH2 TRP A 10 17.704 22.772 -3.497 1.00 0.00 C ATOM 0 H TRP A 10 16.808 15.410 -1.654 1.00 0.00 H new ATOM 0 HA TRP A 10 19.089 17.241 -1.493 1.00 0.00 H new ATOM 0 HB2 TRP A 10 16.755 17.768 -2.312 1.00 0.00 H new ATOM 0 HB3 TRP A 10 16.220 17.679 -0.646 1.00 0.00 H new ATOM 0 HD1 TRP A 10 17.965 19.494 1.071 1.00 0.00 H new ATOM 0 HE1 TRP A 10 18.419 22.063 0.659 1.00 0.00 H new ATOM 0 HE3 TRP A 10 16.780 19.509 -3.883 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 18.320 23.714 -1.656 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 17.048 21.604 -5.176 1.00 0.00 H new ATOM 0 HH2 TRP A 10 17.805 23.675 -4.081 1.00 0.00 H new ATOM 141 N ARG A 11 19.770 17.120 0.963 1.00 0.00 N ATOM 142 CA ARG A 11 20.289 16.725 2.307 1.00 0.00 C ATOM 143 C ARG A 11 19.816 17.704 3.444 1.00 0.00 C ATOM 144 O ARG A 11 20.527 18.637 3.836 1.00 0.00 O ATOM 145 CB ARG A 11 21.824 16.519 2.157 1.00 0.00 C ATOM 146 CG ARG A 11 22.226 15.261 1.339 1.00 0.00 C ATOM 147 CD ARG A 11 23.660 15.301 0.794 1.00 0.00 C ATOM 148 NE ARG A 11 24.043 14.004 0.172 1.00 0.00 N ATOM 149 CZ ARG A 11 23.749 13.598 -1.062 1.00 0.00 C ATOM 150 NH1 ARG A 11 23.035 14.274 -1.907 1.00 0.00 N ATOM 151 NH2 ARG A 11 24.207 12.460 -1.447 1.00 0.00 N ATOM 0 H ARG A 11 20.425 17.666 0.402 1.00 0.00 H new ATOM 0 HA ARG A 11 19.865 15.781 2.649 1.00 0.00 H new ATOM 0 HB2 ARG A 11 22.251 17.400 1.679 1.00 0.00 H new ATOM 0 HB3 ARG A 11 22.268 16.449 3.150 1.00 0.00 H new ATOM 0 HG2 ARG A 11 22.113 14.379 1.970 1.00 0.00 H new ATOM 0 HG3 ARG A 11 21.534 15.147 0.504 1.00 0.00 H new ATOM 0 HD2 ARG A 11 23.748 16.099 0.057 1.00 0.00 H new ATOM 0 HD3 ARG A 11 24.352 15.536 1.603 1.00 0.00 H new ATOM 0 HE ARG A 11 24.585 13.361 0.749 1.00 0.00 H new ATOM 0 HH11 ARG A 11 22.656 15.183 -1.642 1.00 0.00 H new ATOM 0 HH12 ARG A 11 22.852 13.897 -2.837 1.00 0.00 H new ATOM 0 HH21 ARG A 11 24.776 11.899 -0.814 1.00 0.00 H new ATOM 0 HH22 ARG A 11 24.001 12.119 -2.386 1.00 0.00 H new ATOM 164 N CYS A 12 18.593 17.472 3.964 1.00 0.00 N ATOM 165 CA CYS A 12 18.026 18.191 5.138 1.00 0.00 C ATOM 166 C CYS A 12 18.638 17.727 6.489 1.00 0.00 C ATOM 167 O CYS A 12 18.870 16.551 6.777 1.00 0.00 O ATOM 168 CB CYS A 12 16.494 17.974 5.135 1.00 0.00 C ATOM 169 SG CYS A 12 15.667 19.007 3.908 1.00 0.00 S ATOM 170 OXT CYS A 12 18.888 18.764 7.339 1.00 0.00 O ATOM 0 H CYS A 12 17.958 16.772 3.580 1.00 0.00 H new ATOM 0 HA CYS A 12 18.273 19.249 5.047 1.00 0.00 H new ATOM 0 HB2 CYS A 12 16.277 16.925 4.932 1.00 0.00 H new ATOM 0 HB3 CYS A 12 16.094 18.196 6.124 1.00 0.00 H new