USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 77 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 51:sc= 0.0184 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 9 N CYS A 2 12.115 16.858 -2.730 1.00 0.00 N ATOM 10 CA CYS A 2 13.374 17.292 -2.064 1.00 0.00 C ATOM 11 C CYS A 2 13.653 16.520 -0.730 1.00 0.00 C ATOM 12 O CYS A 2 13.377 17.012 0.370 1.00 0.00 O ATOM 13 CB CYS A 2 13.247 18.822 -1.881 1.00 0.00 C ATOM 14 SG CYS A 2 14.754 19.506 -1.163 1.00 0.00 S ATOM 0 HA CYS A 2 14.246 17.053 -2.672 1.00 0.00 H new ATOM 0 HB2 CYS A 2 13.051 19.293 -2.844 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.397 19.047 -1.237 1.00 0.00 H new ATOM 19 N CYS A 3 14.240 15.318 -0.827 1.00 0.00 N ATOM 20 CA CYS A 3 14.701 14.546 0.359 1.00 0.00 C ATOM 21 C CYS A 3 16.131 14.958 0.855 1.00 0.00 C ATOM 22 O CYS A 3 17.053 15.153 0.055 1.00 0.00 O ATOM 23 CB CYS A 3 14.669 13.060 -0.048 1.00 0.00 C ATOM 24 SG CYS A 3 15.969 12.739 -1.253 1.00 0.00 S ATOM 0 H CYS A 3 14.412 14.849 -1.716 1.00 0.00 H new ATOM 0 HA CYS A 3 14.043 14.753 1.203 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.808 12.429 0.830 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.696 12.809 -0.471 1.00 0.00 H new ATOM 29 N SER A 4 16.346 15.010 2.180 1.00 0.00 N ATOM 30 CA SER A 4 17.699 15.253 2.774 1.00 0.00 C ATOM 31 C SER A 4 18.641 13.992 2.821 1.00 0.00 C ATOM 32 O SER A 4 19.056 13.505 3.881 1.00 0.00 O ATOM 33 CB SER A 4 17.480 15.946 4.141 1.00 0.00 C ATOM 34 OG SER A 4 16.793 15.112 5.079 1.00 0.00 O ATOM 0 H SER A 4 15.607 14.888 2.873 1.00 0.00 H new ATOM 0 HA SER A 4 18.268 15.910 2.116 1.00 0.00 H new ATOM 0 HB2 SER A 4 18.446 16.234 4.556 1.00 0.00 H new ATOM 0 HB3 SER A 4 16.911 16.863 3.992 1.00 0.00 H new ATOM 0 HG SER A 4 17.237 14.240 5.128 1.00 0.00 H new ATOM 40 N ASP A 5 18.984 13.474 1.629 1.00 0.00 N ATOM 41 CA ASP A 5 19.792 12.237 1.437 1.00 0.00 C ATOM 42 C ASP A 5 20.431 12.226 -0.008 1.00 0.00 C ATOM 43 O ASP A 5 19.940 12.845 -0.958 1.00 0.00 O ATOM 44 CB ASP A 5 18.887 11.007 1.759 1.00 0.00 C ATOM 45 CG ASP A 5 19.569 9.650 1.655 1.00 0.00 C ATOM 46 OD1 ASP A 5 20.158 9.109 2.586 1.00 0.00 O ATOM 47 OD2 ASP A 5 19.503 9.146 0.393 1.00 0.00 O ATOM 0 H ASP A 5 18.706 13.906 0.748 1.00 0.00 H new ATOM 0 HA ASP A 5 20.640 12.196 2.121 1.00 0.00 H new ATOM 0 HB2 ASP A 5 18.494 11.121 2.769 1.00 0.00 H new ATOM 0 HB3 ASP A 5 18.033 11.018 1.082 1.00 0.00 H new ATOM 53 N LYS A 6 21.538 11.483 -0.164 1.00 0.00 N ATOM 54 CA LYS A 6 22.315 11.393 -1.433 1.00 0.00 C ATOM 55 C LYS A 6 21.591 10.812 -2.707 1.00 0.00 C ATOM 56 O LYS A 6 21.540 11.489 -3.738 1.00 0.00 O ATOM 57 CB LYS A 6 23.615 10.636 -1.022 1.00 0.00 C ATOM 58 CG LYS A 6 24.726 10.500 -2.088 1.00 0.00 C ATOM 59 CD LYS A 6 25.287 11.814 -2.666 1.00 0.00 C ATOM 60 CE LYS A 6 25.992 12.706 -1.635 1.00 0.00 C ATOM 61 NZ LYS A 6 26.594 13.860 -2.329 1.00 0.00 N ATOM 0 H LYS A 6 21.932 10.918 0.589 1.00 0.00 H new ATOM 0 HA LYS A 6 22.500 12.395 -1.820 1.00 0.00 H new ATOM 0 HB2 LYS A 6 24.040 11.142 -0.155 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.333 9.634 -0.699 1.00 0.00 H new ATOM 0 HG2 LYS A 6 25.552 9.939 -1.651 1.00 0.00 H new ATOM 0 HG3 LYS A 6 24.337 9.903 -2.913 1.00 0.00 H new ATOM 0 HD2 LYS A 6 25.990 11.576 -3.464 1.00 0.00 H new ATOM 0 HD3 LYS A 6 24.470 12.377 -3.118 1.00 0.00 H new ATOM 0 HE2 LYS A 6 25.280 13.048 -0.884 1.00 0.00 H new ATOM 0 HE3 LYS A 6 26.761 12.139 -1.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 27.074 14.470 -1.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 27.284 13.522 -3.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 25.849 14.403 -2.810 1.00 0.00 H new ATOM 74 N ARG A 7 21.084 9.567 -2.691 1.00 0.00 N ATOM 75 CA ARG A 7 20.540 8.896 -3.919 1.00 0.00 C ATOM 76 C ARG A 7 19.046 9.186 -4.290 1.00 0.00 C ATOM 77 O ARG A 7 18.727 9.251 -5.483 1.00 0.00 O ATOM 78 CB ARG A 7 20.859 7.381 -3.823 1.00 0.00 C ATOM 79 CG ARG A 7 22.329 7.020 -4.172 1.00 0.00 C ATOM 80 CD ARG A 7 22.861 5.778 -3.440 1.00 0.00 C ATOM 81 NE ARG A 7 23.367 6.163 -2.095 1.00 0.00 N ATOM 82 CZ ARG A 7 24.040 5.368 -1.273 1.00 0.00 C ATOM 83 NH1 ARG A 7 24.342 4.130 -1.530 1.00 0.00 N ATOM 84 NH2 ARG A 7 24.429 5.871 -0.157 1.00 0.00 N ATOM 0 H ARG A 7 21.033 8.993 -1.850 1.00 0.00 H new ATOM 0 HA ARG A 7 21.050 9.351 -4.768 1.00 0.00 H new ATOM 0 HB2 ARG A 7 20.642 7.038 -2.811 1.00 0.00 H new ATOM 0 HB3 ARG A 7 20.193 6.837 -4.493 1.00 0.00 H new ATOM 0 HG2 ARG A 7 22.406 6.856 -5.247 1.00 0.00 H new ATOM 0 HG3 ARG A 7 22.967 7.871 -3.933 1.00 0.00 H new ATOM 0 HD2 ARG A 7 22.069 5.036 -3.342 1.00 0.00 H new ATOM 0 HD3 ARG A 7 23.660 5.317 -4.021 1.00 0.00 H new ATOM 0 HE ARG A 7 23.182 7.115 -1.779 1.00 0.00 H new ATOM 0 HH11 ARG A 7 24.058 3.709 -2.414 1.00 0.00 H new ATOM 0 HH12 ARG A 7 24.863 3.580 -0.847 1.00 0.00 H new ATOM 0 HH21 ARG A 7 24.217 6.844 0.065 1.00 0.00 H new ATOM 0 HH22 ARG A 7 24.950 5.298 0.507 1.00 0.00 H new ATOM 97 N CYS A 8 18.131 9.386 -3.323 1.00 0.00 N ATOM 98 CA CYS A 8 16.741 9.851 -3.604 1.00 0.00 C ATOM 99 C CYS A 8 16.586 11.205 -4.394 1.00 0.00 C ATOM 100 O CYS A 8 15.878 11.229 -5.403 1.00 0.00 O ATOM 101 CB CYS A 8 15.978 9.800 -2.264 1.00 0.00 C ATOM 102 SG CYS A 8 16.709 10.900 -1.043 1.00 0.00 S ATOM 0 H CYS A 8 18.322 9.235 -2.332 1.00 0.00 H new ATOM 0 HA CYS A 8 16.296 9.174 -4.334 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.937 10.077 -2.427 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.980 8.779 -1.882 1.00 0.00 H new ATOM 107 N ALA A 9 17.266 12.294 -3.990 1.00 0.00 N ATOM 108 CA ALA A 9 17.207 13.605 -4.692 1.00 0.00 C ATOM 109 C ALA A 9 18.561 14.373 -4.570 1.00 0.00 C ATOM 110 O ALA A 9 18.745 15.159 -3.639 1.00 0.00 O ATOM 111 CB ALA A 9 16.030 14.410 -4.098 1.00 0.00 C ATOM 0 H ALA A 9 17.873 12.298 -3.170 1.00 0.00 H new ATOM 0 HA ALA A 9 17.042 13.454 -5.759 1.00 0.00 H new ATOM 0 HB1 ALA A 9 15.963 15.378 -4.595 1.00 0.00 H new ATOM 0 HB2 ALA A 9 15.101 13.860 -4.248 1.00 0.00 H new ATOM 0 HB3 ALA A 9 16.194 14.561 -3.031 1.00 0.00 H new ATOM 117 N TRP A 10 19.500 14.169 -5.517 1.00 0.00 N ATOM 118 CA TRP A 10 20.793 14.925 -5.611 1.00 0.00 C ATOM 119 C TRP A 10 21.665 15.029 -4.307 1.00 0.00 C ATOM 120 O TRP A 10 22.486 14.154 -4.024 1.00 0.00 O ATOM 121 CB TRP A 10 20.646 16.198 -6.509 1.00 0.00 C ATOM 122 CG TRP A 10 19.665 17.312 -6.098 1.00 0.00 C ATOM 123 CD1 TRP A 10 18.280 17.315 -6.377 1.00 0.00 C ATOM 124 CD2 TRP A 10 19.915 18.527 -5.478 1.00 0.00 C ATOM 125 NE1 TRP A 10 17.658 18.497 -5.937 1.00 0.00 N ATOM 126 CE2 TRP A 10 18.685 19.225 -5.372 1.00 0.00 C ATOM 127 CE3 TRP A 10 21.116 19.125 -5.015 1.00 0.00 C ATOM 128 CZ2 TRP A 10 18.642 20.513 -4.799 1.00 0.00 C ATOM 129 CZ3 TRP A 10 21.049 20.398 -4.447 1.00 0.00 C ATOM 130 CH2 TRP A 10 19.830 21.079 -4.336 1.00 0.00 C ATOM 0 H TRP A 10 19.393 13.470 -6.252 1.00 0.00 H new ATOM 0 HA TRP A 10 21.481 14.280 -6.157 1.00 0.00 H new ATOM 0 HB2 TRP A 10 21.634 16.650 -6.597 1.00 0.00 H new ATOM 0 HB3 TRP A 10 20.359 15.862 -7.505 1.00 0.00 H new ATOM 0 HD1 TRP A 10 17.761 16.506 -6.869 1.00 0.00 H new ATOM 0 HE1 TRP A 10 16.675 18.756 -6.017 1.00 0.00 H new ATOM 0 HE3 TRP A 10 22.060 18.607 -5.100 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 17.708 21.050 -4.720 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 21.953 20.866 -4.087 1.00 0.00 H new ATOM 0 HH2 TRP A 10 19.809 22.060 -3.884 1.00 0.00 H new ATOM 141 N ARG A 11 21.483 16.089 -3.517 1.00 0.00 N ATOM 142 CA ARG A 11 21.586 16.024 -2.032 1.00 0.00 C ATOM 143 C ARG A 11 20.727 17.217 -1.477 1.00 0.00 C ATOM 144 O ARG A 11 21.265 18.277 -1.139 1.00 0.00 O ATOM 145 CB ARG A 11 23.082 16.026 -1.605 1.00 0.00 C ATOM 146 CG ARG A 11 23.343 15.895 -0.091 1.00 0.00 C ATOM 147 CD ARG A 11 24.840 16.060 0.212 1.00 0.00 C ATOM 148 NE ARG A 11 25.116 15.976 1.669 1.00 0.00 N ATOM 149 CZ ARG A 11 25.116 17.010 2.511 1.00 0.00 C ATOM 150 NH1 ARG A 11 24.814 18.228 2.180 1.00 0.00 N ATOM 151 NH2 ARG A 11 25.416 16.775 3.735 1.00 0.00 N ATOM 0 H ARG A 11 21.261 17.019 -3.872 1.00 0.00 H new ATOM 0 HA ARG A 11 21.189 15.101 -1.609 1.00 0.00 H new ATOM 0 HB2 ARG A 11 23.588 15.206 -2.115 1.00 0.00 H new ATOM 0 HB3 ARG A 11 23.540 16.951 -1.956 1.00 0.00 H new ATOM 0 HG2 ARG A 11 22.771 16.649 0.449 1.00 0.00 H new ATOM 0 HG3 ARG A 11 23.000 14.922 0.261 1.00 0.00 H new ATOM 0 HD2 ARG A 11 25.405 15.288 -0.311 1.00 0.00 H new ATOM 0 HD3 ARG A 11 25.185 17.021 -0.169 1.00 0.00 H new ATOM 0 HE ARG A 11 25.322 15.055 2.056 1.00 0.00 H new ATOM 0 HH11 ARG A 11 24.554 18.445 1.218 1.00 0.00 H new ATOM 0 HH12 ARG A 11 24.837 18.968 2.882 1.00 0.00 H new ATOM 0 HH21 ARG A 11 25.643 15.826 4.031 1.00 0.00 H new ATOM 0 HH22 ARG A 11 25.428 17.537 4.413 1.00 0.00 H new ATOM 164 N CYS A 12 19.389 17.089 -1.447 1.00 0.00 N ATOM 165 CA CYS A 12 18.480 18.265 -1.384 1.00 0.00 C ATOM 166 C CYS A 12 18.126 18.736 0.064 1.00 0.00 C ATOM 167 O CYS A 12 17.435 18.082 0.841 1.00 0.00 O ATOM 168 CB CYS A 12 17.231 17.898 -2.210 1.00 0.00 C ATOM 169 SG CYS A 12 16.244 19.382 -2.493 1.00 0.00 S ATOM 0 H CYS A 12 18.907 16.190 -1.465 1.00 0.00 H new ATOM 0 HA CYS A 12 18.989 19.134 -1.800 1.00 0.00 H new ATOM 0 HB2 CYS A 12 17.527 17.458 -3.162 1.00 0.00 H new ATOM 0 HB3 CYS A 12 16.640 17.149 -1.683 1.00 0.00 H new