USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 9 N CYS A 2 13.205 15.495 0.942 1.00 0.00 N ATOM 10 CA CYS A 2 14.608 15.785 1.342 1.00 0.00 C ATOM 11 C CYS A 2 15.235 14.667 2.255 1.00 0.00 C ATOM 12 O CYS A 2 15.225 14.753 3.489 1.00 0.00 O ATOM 13 CB CYS A 2 14.505 17.182 1.998 1.00 0.00 C ATOM 14 SG CYS A 2 16.128 17.938 2.154 1.00 0.00 S ATOM 0 HA CYS A 2 15.305 15.788 0.504 1.00 0.00 H new ATOM 0 HB2 CYS A 2 13.857 17.822 1.400 1.00 0.00 H new ATOM 0 HB3 CYS A 2 14.045 17.093 2.982 1.00 0.00 H new ATOM 19 N CYS A 3 15.719 13.575 1.637 1.00 0.00 N ATOM 20 CA CYS A 3 15.993 12.302 2.354 1.00 0.00 C ATOM 21 C CYS A 3 17.276 12.252 3.256 1.00 0.00 C ATOM 22 O CYS A 3 18.316 12.847 2.959 1.00 0.00 O ATOM 23 CB CYS A 3 16.087 11.205 1.269 1.00 0.00 C ATOM 24 SG CYS A 3 14.609 11.072 0.246 1.00 0.00 S ATOM 0 H CYS A 3 15.931 13.542 0.640 1.00 0.00 H new ATOM 0 HA CYS A 3 15.180 12.168 3.068 1.00 0.00 H new ATOM 0 HB2 CYS A 3 16.944 11.412 0.629 1.00 0.00 H new ATOM 0 HB3 CYS A 3 16.273 10.245 1.750 1.00 0.00 H new ATOM 29 N SER A 4 17.228 11.425 4.311 1.00 0.00 N ATOM 30 CA SER A 4 18.455 10.764 4.866 1.00 0.00 C ATOM 31 C SER A 4 19.026 9.578 4.004 1.00 0.00 C ATOM 32 O SER A 4 20.236 9.340 4.007 1.00 0.00 O ATOM 33 CB SER A 4 18.155 10.257 6.294 1.00 0.00 C ATOM 34 OG SER A 4 17.688 11.298 7.155 1.00 0.00 O ATOM 0 H SER A 4 16.368 11.189 4.805 1.00 0.00 H new ATOM 0 HA SER A 4 19.230 11.530 4.858 1.00 0.00 H new ATOM 0 HB2 SER A 4 17.407 9.466 6.246 1.00 0.00 H new ATOM 0 HB3 SER A 4 19.058 9.817 6.717 1.00 0.00 H new ATOM 0 HG SER A 4 17.510 10.930 8.046 1.00 0.00 H new ATOM 40 N ASP A 5 18.181 8.828 3.263 1.00 0.00 N ATOM 41 CA ASP A 5 18.637 7.885 2.205 1.00 0.00 C ATOM 42 C ASP A 5 19.395 8.592 1.035 1.00 0.00 C ATOM 43 O ASP A 5 18.840 9.459 0.355 1.00 0.00 O ATOM 44 CB ASP A 5 17.391 7.088 1.744 1.00 0.00 C ATOM 45 CG ASP A 5 17.695 5.986 0.738 1.00 0.00 C ATOM 46 OD1 ASP A 5 17.527 6.108 -0.471 1.00 0.00 O ATOM 47 OD2 ASP A 5 18.209 4.873 1.324 1.00 0.00 O ATOM 0 H ASP A 5 17.168 8.855 3.377 1.00 0.00 H new ATOM 0 HA ASP A 5 19.385 7.202 2.606 1.00 0.00 H new ATOM 0 HB2 ASP A 5 16.912 6.646 2.618 1.00 0.00 H new ATOM 0 HB3 ASP A 5 16.673 7.780 1.303 1.00 0.00 H new ATOM 53 N LYS A 6 20.661 8.203 0.821 1.00 0.00 N ATOM 54 CA LYS A 6 21.631 8.975 -0.007 1.00 0.00 C ATOM 55 C LYS A 6 21.192 9.360 -1.460 1.00 0.00 C ATOM 56 O LYS A 6 21.445 10.492 -1.877 1.00 0.00 O ATOM 57 CB LYS A 6 23.008 8.247 0.024 1.00 0.00 C ATOM 58 CG LYS A 6 23.715 8.085 1.397 1.00 0.00 C ATOM 59 CD LYS A 6 24.215 9.404 2.019 1.00 0.00 C ATOM 60 CE LYS A 6 24.885 9.255 3.392 1.00 0.00 C ATOM 61 NZ LYS A 6 23.893 9.090 4.473 1.00 0.00 N ATOM 0 H LYS A 6 21.052 7.346 1.212 1.00 0.00 H new ATOM 0 HA LYS A 6 21.694 9.957 0.461 1.00 0.00 H new ATOM 0 HB2 LYS A 6 22.870 7.252 -0.400 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.685 8.785 -0.639 1.00 0.00 H new ATOM 0 HG2 LYS A 6 23.024 7.609 2.093 1.00 0.00 H new ATOM 0 HG3 LYS A 6 24.563 7.410 1.277 1.00 0.00 H new ATOM 0 HD2 LYS A 6 24.924 9.867 1.333 1.00 0.00 H new ATOM 0 HD3 LYS A 6 23.371 10.087 2.114 1.00 0.00 H new ATOM 0 HE2 LYS A 6 25.554 8.394 3.378 1.00 0.00 H new ATOM 0 HE3 LYS A 6 25.499 10.133 3.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 24.385 8.993 5.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 23.271 9.923 4.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 23.323 8.238 4.295 1.00 0.00 H new ATOM 74 N ARG A 7 20.507 8.482 -2.210 1.00 0.00 N ATOM 75 CA ARG A 7 19.873 8.854 -3.510 1.00 0.00 C ATOM 76 C ARG A 7 18.304 8.767 -3.558 1.00 0.00 C ATOM 77 O ARG A 7 17.694 8.333 -4.539 1.00 0.00 O ATOM 78 CB ARG A 7 20.643 8.092 -4.619 1.00 0.00 C ATOM 79 CG ARG A 7 20.526 8.681 -6.052 1.00 0.00 C ATOM 80 CD ARG A 7 21.157 10.079 -6.269 1.00 0.00 C ATOM 81 NE ARG A 7 20.174 11.181 -6.035 1.00 0.00 N ATOM 82 CZ ARG A 7 20.334 12.229 -5.224 1.00 0.00 C ATOM 83 NH1 ARG A 7 21.407 12.486 -4.542 1.00 0.00 N ATOM 84 NH2 ARG A 7 19.356 13.055 -5.110 1.00 0.00 N ATOM 0 H ARG A 7 20.371 7.506 -1.948 1.00 0.00 H new ATOM 0 HA ARG A 7 19.976 9.926 -3.678 1.00 0.00 H new ATOM 0 HB2 ARG A 7 21.698 8.059 -4.345 1.00 0.00 H new ATOM 0 HB3 ARG A 7 20.287 7.062 -4.640 1.00 0.00 H new ATOM 0 HG2 ARG A 7 20.991 7.983 -6.749 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.470 8.737 -6.314 1.00 0.00 H new ATOM 0 HD2 ARG A 7 22.006 10.202 -5.596 1.00 0.00 H new ATOM 0 HD3 ARG A 7 21.544 10.148 -7.286 1.00 0.00 H new ATOM 0 HE ARG A 7 19.293 11.126 -6.546 1.00 0.00 H new ATOM 0 HH11 ARG A 7 22.212 11.863 -4.604 1.00 0.00 H new ATOM 0 HH12 ARG A 7 21.446 13.311 -3.944 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.493 12.898 -5.630 1.00 0.00 H new ATOM 0 HH22 ARG A 7 19.443 13.867 -4.499 1.00 0.00 H new ATOM 97 N CYS A 8 17.610 9.367 -2.583 1.00 0.00 N ATOM 98 CA CYS A 8 16.721 10.529 -2.898 1.00 0.00 C ATOM 99 C CYS A 8 17.072 11.883 -2.176 1.00 0.00 C ATOM 100 O CYS A 8 16.209 12.755 -2.009 1.00 0.00 O ATOM 101 CB CYS A 8 15.262 10.074 -2.700 1.00 0.00 C ATOM 102 SG CYS A 8 14.851 9.535 -1.023 1.00 0.00 S ATOM 0 H CYS A 8 17.632 9.093 -1.601 1.00 0.00 H new ATOM 0 HA CYS A 8 16.890 10.805 -3.939 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.600 10.896 -2.974 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.056 9.255 -3.390 1.00 0.00 H new ATOM 107 N ALA A 9 18.338 12.096 -1.773 1.00 0.00 N ATOM 108 CA ALA A 9 18.715 13.211 -0.884 1.00 0.00 C ATOM 109 C ALA A 9 19.253 14.459 -1.641 1.00 0.00 C ATOM 110 O ALA A 9 20.434 14.569 -1.980 1.00 0.00 O ATOM 111 CB ALA A 9 19.719 12.640 0.130 1.00 0.00 C ATOM 0 H ALA A 9 19.122 11.506 -2.051 1.00 0.00 H new ATOM 0 HA ALA A 9 17.832 13.597 -0.374 1.00 0.00 H new ATOM 0 HB1 ALA A 9 20.032 13.428 0.815 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.248 11.834 0.694 1.00 0.00 H new ATOM 0 HB3 ALA A 9 20.590 12.252 -0.399 1.00 0.00 H new ATOM 117 N TRP A 10 18.408 15.490 -1.753 1.00 0.00 N ATOM 118 CA TRP A 10 18.813 16.836 -1.254 1.00 0.00 C ATOM 119 C TRP A 10 18.822 16.821 0.319 1.00 0.00 C ATOM 120 O TRP A 10 17.922 16.247 0.940 1.00 0.00 O ATOM 121 CB TRP A 10 17.857 17.906 -1.846 1.00 0.00 C ATOM 122 CG TRP A 10 18.459 19.317 -1.828 1.00 0.00 C ATOM 123 CD1 TRP A 10 18.514 20.188 -0.717 1.00 0.00 C ATOM 124 CD2 TRP A 10 19.192 19.939 -2.824 1.00 0.00 C ATOM 125 NE1 TRP A 10 19.273 21.344 -0.997 1.00 0.00 N ATOM 126 CE2 TRP A 10 19.696 21.155 -2.301 1.00 0.00 C ATOM 127 CE3 TRP A 10 19.523 19.533 -4.145 1.00 0.00 C ATOM 128 CZ2 TRP A 10 20.550 21.962 -3.085 1.00 0.00 C ATOM 129 CZ3 TRP A 10 20.347 20.361 -4.909 1.00 0.00 C ATOM 130 CH2 TRP A 10 20.851 21.558 -4.388 1.00 0.00 C ATOM 0 H TRP A 10 17.476 15.439 -2.164 1.00 0.00 H new ATOM 0 HA TRP A 10 19.822 17.091 -1.579 1.00 0.00 H new ATOM 0 HB2 TRP A 10 17.607 17.636 -2.872 1.00 0.00 H new ATOM 0 HB3 TRP A 10 16.925 17.906 -1.281 1.00 0.00 H new ATOM 0 HD1 TRP A 10 18.034 19.993 0.231 1.00 0.00 H new ATOM 0 HE1 TRP A 10 19.465 22.135 -0.382 1.00 0.00 H new ATOM 0 HE3 TRP A 10 19.146 18.605 -4.549 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 20.963 22.876 -2.684 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 20.600 20.073 -5.919 1.00 0.00 H new ATOM 0 HH2 TRP A 10 21.484 22.180 -5.004 1.00 0.00 H new ATOM 141 N ARG A 11 19.878 17.335 0.961 1.00 0.00 N ATOM 142 CA ARG A 11 20.187 16.977 2.376 1.00 0.00 C ATOM 143 C ARG A 11 19.756 18.083 3.387 1.00 0.00 C ATOM 144 O ARG A 11 20.394 19.133 3.501 1.00 0.00 O ATOM 145 CB ARG A 11 21.685 16.585 2.457 1.00 0.00 C ATOM 146 CG ARG A 11 21.963 15.193 1.843 1.00 0.00 C ATOM 147 CD ARG A 11 23.450 14.855 1.727 1.00 0.00 C ATOM 148 NE ARG A 11 23.649 13.479 1.193 1.00 0.00 N ATOM 149 CZ ARG A 11 23.667 13.125 -0.090 1.00 0.00 C ATOM 150 NH1 ARG A 11 23.465 13.935 -1.080 1.00 0.00 N ATOM 151 NH2 ARG A 11 23.915 11.897 -0.357 1.00 0.00 N ATOM 0 H ARG A 11 20.534 17.994 0.541 1.00 0.00 H new ATOM 0 HA ARG A 11 19.591 16.117 2.682 1.00 0.00 H new ATOM 0 HB2 ARG A 11 22.283 17.334 1.938 1.00 0.00 H new ATOM 0 HB3 ARG A 11 22.003 16.590 3.499 1.00 0.00 H new ATOM 0 HG2 ARG A 11 21.474 14.433 2.452 1.00 0.00 H new ATOM 0 HG3 ARG A 11 21.511 15.146 0.852 1.00 0.00 H new ATOM 0 HD2 ARG A 11 23.940 15.576 1.073 1.00 0.00 H new ATOM 0 HD3 ARG A 11 23.923 14.940 2.706 1.00 0.00 H new ATOM 0 HE ARG A 11 23.785 12.735 1.877 1.00 0.00 H new ATOM 0 HH11 ARG A 11 23.276 14.921 -0.902 1.00 0.00 H new ATOM 0 HH12 ARG A 11 23.495 13.587 -2.038 1.00 0.00 H new ATOM 0 HH21 ARG A 11 24.089 11.236 0.400 1.00 0.00 H new ATOM 0 HH22 ARG A 11 23.939 11.581 -1.326 1.00 0.00 H new ATOM 164 N CYS A 12 18.667 17.818 4.129 1.00 0.00 N ATOM 165 CA CYS A 12 18.173 18.709 5.205 1.00 0.00 C ATOM 166 C CYS A 12 18.739 18.282 6.589 1.00 0.00 C ATOM 167 O CYS A 12 18.110 17.673 7.458 1.00 0.00 O ATOM 168 CB CYS A 12 16.633 18.712 5.115 1.00 0.00 C ATOM 169 SG CYS A 12 16.088 19.382 3.532 1.00 0.00 S ATOM 170 OXT CYS A 12 20.037 18.669 6.744 1.00 0.00 O ATOM 0 H CYS A 12 18.100 16.979 4.003 1.00 0.00 H new ATOM 0 HA CYS A 12 18.526 19.733 5.081 1.00 0.00 H new ATOM 0 HB2 CYS A 12 16.255 17.697 5.235 1.00 0.00 H new ATOM 0 HB3 CYS A 12 16.217 19.306 5.929 1.00 0.00 H new