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+ -152:sc= 0.293 (180deg=0.0783) USER MOD ----------------------------------------------------------------- ATOM 9 N CYS A 2 13.192 15.257 0.870 1.00 0.00 N ATOM 10 CA CYS A 2 14.482 15.816 1.366 1.00 0.00 C ATOM 11 C CYS A 2 15.262 14.797 2.277 1.00 0.00 C ATOM 12 O CYS A 2 15.339 14.938 3.505 1.00 0.00 O ATOM 13 CB CYS A 2 14.112 17.163 2.033 1.00 0.00 C ATOM 14 SG CYS A 2 15.584 18.184 2.210 1.00 0.00 S ATOM 0 HA CYS A 2 15.201 15.996 0.567 1.00 0.00 H new ATOM 0 HB2 CYS A 2 13.367 17.684 1.431 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.663 16.984 3.010 1.00 0.00 H new ATOM 19 N CYS A 3 15.808 13.730 1.667 1.00 0.00 N ATOM 20 CA CYS A 3 16.143 12.483 2.400 1.00 0.00 C ATOM 21 C CYS A 3 17.464 12.484 3.241 1.00 0.00 C ATOM 22 O CYS A 3 18.451 13.177 2.968 1.00 0.00 O ATOM 23 CB CYS A 3 16.168 11.347 1.355 1.00 0.00 C ATOM 24 SG CYS A 3 14.604 11.213 0.468 1.00 0.00 S ATOM 0 H CYS A 3 16.028 13.700 0.672 1.00 0.00 H new ATOM 0 HA CYS A 3 15.377 12.357 3.165 1.00 0.00 H new ATOM 0 HB2 CYS A 3 16.974 11.526 0.644 1.00 0.00 H new ATOM 0 HB3 CYS A 3 16.385 10.402 1.852 1.00 0.00 H new ATOM 29 N SER A 4 17.464 11.634 4.273 1.00 0.00 N ATOM 30 CA SER A 4 18.712 11.048 4.846 1.00 0.00 C ATOM 31 C SER A 4 19.258 9.783 4.094 1.00 0.00 C ATOM 32 O SER A 4 20.474 9.577 4.062 1.00 0.00 O ATOM 33 CB SER A 4 18.433 10.756 6.335 1.00 0.00 C ATOM 34 OG SER A 4 18.185 11.969 7.054 1.00 0.00 O ATOM 0 H SER A 4 16.613 11.325 4.742 1.00 0.00 H new ATOM 0 HA SER A 4 19.517 11.773 4.723 1.00 0.00 H new ATOM 0 HB2 SER A 4 17.573 10.092 6.425 1.00 0.00 H new ATOM 0 HB3 SER A 4 19.284 10.236 6.774 1.00 0.00 H new ATOM 0 HG SER A 4 18.009 11.761 7.995 1.00 0.00 H new ATOM 40 N ASP A 5 18.395 8.952 3.471 1.00 0.00 N ATOM 41 CA ASP A 5 18.821 7.896 2.517 1.00 0.00 C ATOM 42 C ASP A 5 19.367 8.477 1.172 1.00 0.00 C ATOM 43 O ASP A 5 18.687 9.242 0.480 1.00 0.00 O ATOM 44 CB ASP A 5 17.618 6.938 2.328 1.00 0.00 C ATOM 45 CG ASP A 5 17.994 5.621 1.668 1.00 0.00 C ATOM 46 OD1 ASP A 5 18.454 4.661 2.277 1.00 0.00 O ATOM 47 OD2 ASP A 5 17.793 5.640 0.324 1.00 0.00 O ATOM 0 H ASP A 5 17.386 8.991 3.612 1.00 0.00 H new ATOM 0 HA ASP A 5 19.670 7.344 2.921 1.00 0.00 H new ATOM 0 HB2 ASP A 5 17.169 6.734 3.300 1.00 0.00 H new ATOM 0 HB3 ASP A 5 16.859 7.435 1.724 1.00 0.00 H new ATOM 53 N LYS A 6 20.612 8.115 0.825 1.00 0.00 N ATOM 54 CA LYS A 6 21.473 8.953 -0.060 1.00 0.00 C ATOM 55 C LYS A 6 21.042 9.194 -1.547 1.00 0.00 C ATOM 56 O LYS A 6 21.556 10.136 -2.154 1.00 0.00 O ATOM 57 CB LYS A 6 22.944 8.462 0.067 1.00 0.00 C ATOM 58 CG LYS A 6 23.601 8.492 1.473 1.00 0.00 C ATOM 59 CD LYS A 6 23.592 9.867 2.178 1.00 0.00 C ATOM 60 CE LYS A 6 24.326 9.902 3.527 1.00 0.00 C ATOM 61 NZ LYS A 6 23.556 9.207 4.578 1.00 0.00 N ATOM 0 H LYS A 6 21.055 7.251 1.137 1.00 0.00 H new ATOM 0 HA LYS A 6 21.342 9.965 0.324 1.00 0.00 H new ATOM 0 HB2 LYS A 6 22.987 7.437 -0.300 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.557 9.066 -0.602 1.00 0.00 H new ATOM 0 HG2 LYS A 6 23.088 7.772 2.111 1.00 0.00 H new ATOM 0 HG3 LYS A 6 24.634 8.157 1.380 1.00 0.00 H new ATOM 0 HD2 LYS A 6 24.045 10.603 1.514 1.00 0.00 H new ATOM 0 HD3 LYS A 6 22.558 10.173 2.335 1.00 0.00 H new ATOM 0 HE2 LYS A 6 25.305 9.435 3.422 1.00 0.00 H new ATOM 0 HE3 LYS A 6 24.497 10.937 3.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 23.784 9.619 5.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 22.539 9.315 4.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 23.803 8.197 4.578 1.00 0.00 H new ATOM 74 N ARG A 7 20.097 8.433 -2.129 1.00 0.00 N ATOM 75 CA ARG A 7 19.490 8.775 -3.453 1.00 0.00 C ATOM 76 C ARG A 7 17.921 8.875 -3.518 1.00 0.00 C ATOM 77 O ARG A 7 17.258 8.550 -4.510 1.00 0.00 O ATOM 78 CB ARG A 7 20.166 7.873 -4.516 1.00 0.00 C ATOM 79 CG ARG A 7 20.139 8.392 -5.977 1.00 0.00 C ATOM 80 CD ARG A 7 20.874 9.732 -6.221 1.00 0.00 C ATOM 81 NE ARG A 7 19.966 10.901 -6.015 1.00 0.00 N ATOM 82 CZ ARG A 7 20.261 12.025 -5.356 1.00 0.00 C ATOM 83 NH1 ARG A 7 21.412 12.290 -4.819 1.00 0.00 N ATOM 84 NH2 ARG A 7 19.343 12.921 -5.269 1.00 0.00 N ATOM 0 H ARG A 7 19.730 7.577 -1.714 1.00 0.00 H new ATOM 0 HA ARG A 7 19.707 9.820 -3.673 1.00 0.00 H new ATOM 0 HB2 ARG A 7 21.206 7.723 -4.226 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.684 6.896 -4.491 1.00 0.00 H new ATOM 0 HG2 ARG A 7 20.581 7.633 -6.622 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.100 8.506 -6.285 1.00 0.00 H new ATOM 0 HD2 ARG A 7 21.726 9.809 -5.546 1.00 0.00 H new ATOM 0 HD3 ARG A 7 21.269 9.752 -7.237 1.00 0.00 H new ATOM 0 HE ARG A 7 19.031 10.834 -6.416 1.00 0.00 H new ATOM 0 HH11 ARG A 7 22.173 11.614 -4.884 1.00 0.00 H new ATOM 0 HH12 ARG A 7 21.556 13.174 -4.332 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.430 12.759 -5.695 1.00 0.00 H new ATOM 0 HH22 ARG A 7 19.527 13.794 -4.774 1.00 0.00 H new ATOM 97 N CYS A 8 17.303 9.520 -2.525 1.00 0.00 N ATOM 98 CA CYS A 8 16.543 10.778 -2.797 1.00 0.00 C ATOM 99 C CYS A 8 17.061 12.031 -2.010 1.00 0.00 C ATOM 100 O CYS A 8 16.279 12.895 -1.605 1.00 0.00 O ATOM 101 CB CYS A 8 15.055 10.465 -2.550 1.00 0.00 C ATOM 102 SG CYS A 8 14.741 9.769 -0.912 1.00 0.00 S ATOM 0 H CYS A 8 17.302 9.218 -1.551 1.00 0.00 H new ATOM 0 HA CYS A 8 16.699 11.079 -3.833 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.473 11.379 -2.668 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.706 9.765 -3.309 1.00 0.00 H new ATOM 107 N ALA A 9 18.378 12.162 -1.778 1.00 0.00 N ATOM 108 CA ALA A 9 18.906 13.122 -0.786 1.00 0.00 C ATOM 109 C ALA A 9 19.208 14.523 -1.390 1.00 0.00 C ATOM 110 O ALA A 9 20.340 14.892 -1.710 1.00 0.00 O ATOM 111 CB ALA A 9 20.067 12.407 -0.080 1.00 0.00 C ATOM 0 H ALA A 9 19.095 11.620 -2.259 1.00 0.00 H new ATOM 0 HA ALA A 9 18.163 13.391 -0.035 1.00 0.00 H new ATOM 0 HB1 ALA A 9 20.501 13.070 0.669 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.697 11.504 0.405 1.00 0.00 H new ATOM 0 HB3 ALA A 9 20.829 12.139 -0.812 1.00 0.00 H new ATOM 117 N TRP A 10 18.176 15.378 -1.443 1.00 0.00 N ATOM 118 CA TRP A 10 18.353 16.816 -1.099 1.00 0.00 C ATOM 119 C TRP A 10 18.537 16.902 0.458 1.00 0.00 C ATOM 120 O TRP A 10 17.610 16.617 1.216 1.00 0.00 O ATOM 121 CB TRP A 10 17.128 17.596 -1.651 1.00 0.00 C ATOM 122 CG TRP A 10 17.199 19.131 -1.542 1.00 0.00 C ATOM 123 CD1 TRP A 10 17.318 19.878 -0.347 1.00 0.00 C ATOM 124 CD2 TRP A 10 17.021 20.077 -2.542 1.00 0.00 C ATOM 125 NE1 TRP A 10 17.243 21.261 -0.582 1.00 0.00 N ATOM 126 CE2 TRP A 10 17.045 21.363 -1.943 1.00 0.00 C ATOM 127 CE3 TRP A 10 16.748 19.943 -3.926 1.00 0.00 C ATOM 128 CZ2 TRP A 10 16.779 22.515 -2.714 1.00 0.00 C ATOM 129 CZ3 TRP A 10 16.506 21.095 -4.675 1.00 0.00 C ATOM 130 CH2 TRP A 10 16.513 22.362 -4.075 1.00 0.00 C ATOM 0 H TRP A 10 17.227 15.118 -1.713 1.00 0.00 H new ATOM 0 HA TRP A 10 19.234 17.272 -1.551 1.00 0.00 H new ATOM 0 HB2 TRP A 10 16.997 17.332 -2.700 1.00 0.00 H new ATOM 0 HB3 TRP A 10 16.237 17.255 -1.123 1.00 0.00 H new ATOM 0 HD1 TRP A 10 17.451 19.438 0.630 1.00 0.00 H new ATOM 0 HE1 TRP A 10 17.318 22.017 0.099 1.00 0.00 H new ATOM 0 HE3 TRP A 10 16.728 18.969 -4.392 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 16.781 23.495 -2.260 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 16.310 21.009 -5.734 1.00 0.00 H new ATOM 0 HH2 TRP A 10 16.309 23.235 -4.677 1.00 0.00 H new ATOM 141 N ARG A 11 19.752 17.186 0.938 1.00 0.00 N ATOM 142 CA ARG A 11 20.156 16.793 2.320 1.00 0.00 C ATOM 143 C ARG A 11 19.709 17.822 3.418 1.00 0.00 C ATOM 144 O ARG A 11 20.428 18.777 3.732 1.00 0.00 O ATOM 145 CB ARG A 11 21.682 16.494 2.263 1.00 0.00 C ATOM 146 CG ARG A 11 22.041 15.154 1.564 1.00 0.00 C ATOM 147 CD ARG A 11 23.514 15.049 1.153 1.00 0.00 C ATOM 148 NE ARG A 11 23.872 13.690 0.659 1.00 0.00 N ATOM 149 CZ ARG A 11 23.713 13.228 -0.582 1.00 0.00 C ATOM 150 NH1 ARG A 11 23.159 13.889 -1.547 1.00 0.00 N ATOM 151 NH2 ARG A 11 24.165 12.057 -0.849 1.00 0.00 N ATOM 0 H ARG A 11 20.473 17.678 0.411 1.00 0.00 H new ATOM 0 HA ARG A 11 19.631 15.895 2.645 1.00 0.00 H new ATOM 0 HB2 ARG A 11 22.182 17.309 1.740 1.00 0.00 H new ATOM 0 HB3 ARG A 11 22.076 16.478 3.279 1.00 0.00 H new ATOM 0 HG2 ARG A 11 21.800 14.329 2.234 1.00 0.00 H new ATOM 0 HG3 ARG A 11 21.417 15.038 0.678 1.00 0.00 H new ATOM 0 HD2 ARG A 11 23.724 15.782 0.374 1.00 0.00 H new ATOM 0 HD3 ARG A 11 24.145 15.300 2.006 1.00 0.00 H new ATOM 0 HE ARG A 11 24.280 13.048 1.338 1.00 0.00 H new ATOM 0 HH11 ARG A 11 22.808 14.832 -1.383 1.00 0.00 H new ATOM 0 HH12 ARG A 11 23.074 13.466 -2.471 1.00 0.00 H new ATOM 0 HH21 ARG A 11 24.628 11.511 -0.122 1.00 0.00 H new ATOM 0 HH22 ARG A 11 24.061 11.672 -1.788 1.00 0.00 H new ATOM 164 N CYS A 12 18.519 17.608 4.014 1.00 0.00 N ATOM 165 CA CYS A 12 17.984 18.462 5.110 1.00 0.00 C ATOM 166 C CYS A 12 18.673 18.222 6.488 1.00 0.00 C ATOM 167 O CYS A 12 18.599 17.181 7.145 1.00 0.00 O ATOM 168 CB CYS A 12 16.455 18.240 5.206 1.00 0.00 C ATOM 169 SG CYS A 12 15.577 19.177 3.939 1.00 0.00 S ATOM 170 OXT CYS A 12 19.344 19.326 6.921 1.00 0.00 O ATOM 0 H CYS A 12 17.898 16.842 3.755 1.00 0.00 H new ATOM 0 HA CYS A 12 18.206 19.499 4.860 1.00 0.00 H new ATOM 0 HB2 CYS A 12 16.232 17.179 5.097 1.00 0.00 H new ATOM 0 HB3 CYS A 12 16.103 18.540 6.193 1.00 0.00 H new