USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 80 hydrogens (2 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 Set 1.1: A 1 GLY N :NH3+ 179:sc= 0.204 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 146:sc= 0.207 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.053 2.364 -3.706 1.00 0.00 N ATOM 2 CA GLY A 1 -7.416 3.673 -3.976 1.00 0.00 C ATOM 3 C GLY A 1 -5.948 3.550 -3.749 1.00 0.00 C ATOM 4 O GLY A 1 -5.189 3.253 -4.669 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.081 2.443 -3.845 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.669 1.650 -4.358 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.857 2.078 -2.725 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.614 3.985 -5.002 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.836 4.439 -3.323 1.00 0.00 H new ATOM 10 N CYS A 2 -5.494 3.733 -2.484 1.00 0.00 N ATOM 11 CA CYS A 2 -4.099 3.618 -2.108 1.00 0.00 C ATOM 12 C CYS A 2 -3.704 2.194 -2.282 1.00 0.00 C ATOM 13 O CYS A 2 -2.744 1.874 -2.970 1.00 0.00 O ATOM 14 CB CYS A 2 -3.847 4.000 -0.625 1.00 0.00 C ATOM 15 SG CYS A 2 -2.086 4.144 -0.139 1.00 0.00 S ATOM 0 H CYS A 2 -6.107 3.966 -1.703 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.522 4.300 -2.733 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.341 4.951 -0.423 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.322 3.253 0.011 1.00 0.00 H new ATOM 20 N CYS A 3 -4.522 1.305 -1.692 1.00 0.00 N ATOM 21 CA CYS A 3 -4.324 -0.125 -1.608 1.00 0.00 C ATOM 22 C CYS A 3 -4.335 -0.818 -2.948 1.00 0.00 C ATOM 23 O CYS A 3 -4.075 -2.014 -3.035 1.00 0.00 O ATOM 24 CB CYS A 3 -5.425 -0.781 -0.746 1.00 0.00 C ATOM 25 SG CYS A 3 -5.596 0.023 0.876 1.00 0.00 S ATOM 0 H CYS A 3 -5.387 1.599 -1.238 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.337 -0.246 -1.161 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.376 -0.733 -1.276 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.193 -1.836 -0.604 1.00 0.00 H new ATOM 30 N SER A 4 -4.623 -0.077 -4.036 1.00 0.00 N ATOM 31 CA SER A 4 -4.506 -0.550 -5.387 1.00 0.00 C ATOM 32 C SER A 4 -3.054 -0.539 -5.794 1.00 0.00 C ATOM 33 O SER A 4 -2.632 -1.313 -6.650 1.00 0.00 O ATOM 34 CB SER A 4 -5.258 0.374 -6.370 1.00 0.00 C ATOM 35 OG SER A 4 -6.579 0.632 -5.901 1.00 0.00 O ATOM 0 H SER A 4 -4.950 0.887 -3.974 1.00 0.00 H new ATOM 0 HA SER A 4 -4.930 -1.554 -5.424 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.716 1.313 -6.483 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.300 -0.090 -7.355 1.00 0.00 H new ATOM 0 HG SER A 4 -6.842 1.543 -6.149 1.00 0.00 H new ATOM 41 N ASP A 5 -2.244 0.361 -5.191 1.00 0.00 N ATOM 42 CA ASP A 5 -0.860 0.531 -5.549 1.00 0.00 C ATOM 43 C ASP A 5 -0.095 -0.512 -4.760 1.00 0.00 C ATOM 44 O ASP A 5 -0.362 -0.638 -3.564 1.00 0.00 O ATOM 45 CB ASP A 5 -0.322 1.947 -5.204 1.00 0.00 C ATOM 46 CG ASP A 5 1.114 2.154 -5.692 1.00 0.00 C ATOM 47 OD1 ASP A 5 1.313 2.259 -6.931 1.00 0.00 O ATOM 48 OD2 ASP A 5 2.026 2.198 -4.827 1.00 0.00 O ATOM 0 H ASP A 5 -2.555 0.981 -4.443 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.740 0.417 -6.626 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -0.969 2.700 -5.655 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -0.362 2.096 -4.125 1.00 0.00 H new ATOM 53 N PRO A 6 0.861 -1.265 -5.317 1.00 0.00 N ATOM 54 CA PRO A 6 1.421 -2.431 -4.649 1.00 0.00 C ATOM 55 C PRO A 6 2.187 -2.078 -3.404 1.00 0.00 C ATOM 56 O PRO A 6 2.290 -2.911 -2.507 1.00 0.00 O ATOM 57 CB PRO A 6 2.372 -3.046 -5.687 1.00 0.00 C ATOM 58 CG PRO A 6 1.715 -2.706 -7.027 1.00 0.00 C ATOM 59 CD PRO A 6 1.093 -1.329 -6.766 1.00 0.00 C ATOM 0 HA PRO A 6 0.630 -3.107 -4.323 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.374 -2.622 -5.613 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.471 -4.123 -5.551 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.444 -2.673 -7.837 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.962 -3.443 -7.306 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.760 -0.530 -7.091 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.160 -1.210 -7.317 1.00 0.00 H new ATOM 67 N ARG A 7 2.732 -0.844 -3.346 1.00 0.00 N ATOM 68 CA ARG A 7 3.573 -0.373 -2.273 1.00 0.00 C ATOM 69 C ARG A 7 2.735 -0.005 -1.078 1.00 0.00 C ATOM 70 O ARG A 7 3.245 0.124 0.034 1.00 0.00 O ATOM 71 CB ARG A 7 4.381 0.879 -2.689 1.00 0.00 C ATOM 72 CG ARG A 7 5.272 0.639 -3.923 1.00 0.00 C ATOM 73 CD ARG A 7 6.013 1.896 -4.404 1.00 0.00 C ATOM 74 NE ARG A 7 5.002 2.882 -4.906 1.00 0.00 N ATOM 75 CZ ARG A 7 5.313 4.173 -5.237 1.00 0.00 C ATOM 76 NH1 ARG A 7 6.593 4.636 -5.140 1.00 0.00 N ATOM 77 NH2 ARG A 7 4.322 5.006 -5.672 1.00 0.00 N ATOM 0 H ARG A 7 2.583 -0.145 -4.073 1.00 0.00 H new ATOM 0 HA ARG A 7 4.261 -1.183 -2.029 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.691 1.696 -2.899 1.00 0.00 H new ATOM 0 HB3 ARG A 7 5.005 1.196 -1.853 1.00 0.00 H new ATOM 0 HG2 ARG A 7 6.003 -0.135 -3.688 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.655 0.258 -4.737 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.592 2.329 -3.589 1.00 0.00 H new ATOM 0 HD3 ARG A 7 6.718 1.641 -5.195 1.00 0.00 H new ATOM 0 HE ARG A 7 4.034 2.576 -5.006 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.336 4.017 -4.817 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.807 5.601 -5.391 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.364 4.664 -5.747 1.00 0.00 H new ATOM 0 HH22 ARG A 7 4.540 5.971 -5.922 1.00 0.00 H new ATOM 91 N CYS A 8 1.417 0.159 -1.293 1.00 0.00 N ATOM 92 CA CYS A 8 0.469 0.475 -0.255 1.00 0.00 C ATOM 93 C CYS A 8 -0.272 -0.797 0.059 1.00 0.00 C ATOM 94 O CYS A 8 -0.541 -1.099 1.219 1.00 0.00 O ATOM 95 CB CYS A 8 -0.513 1.574 -0.728 1.00 0.00 C ATOM 96 SG CYS A 8 -1.533 2.316 0.591 1.00 0.00 S ATOM 0 H CYS A 8 0.992 0.070 -2.216 1.00 0.00 H new ATOM 0 HA CYS A 8 0.977 0.859 0.630 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.058 2.365 -1.214 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.175 1.149 -1.483 1.00 0.00 H new ATOM 101 N ALA A 9 -0.595 -1.598 -0.985 1.00 0.00 N ATOM 102 CA ALA A 9 -1.337 -2.842 -0.926 1.00 0.00 C ATOM 103 C ALA A 9 -0.892 -3.789 0.150 1.00 0.00 C ATOM 104 O ALA A 9 -1.718 -4.354 0.858 1.00 0.00 O ATOM 105 CB ALA A 9 -1.262 -3.628 -2.247 1.00 0.00 C ATOM 0 H ALA A 9 -0.320 -1.363 -1.939 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.351 -2.506 -0.710 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.833 -4.552 -2.154 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.678 -3.024 -3.054 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.222 -3.865 -2.471 1.00 0.00 H new ATOM 111 N TRP A 10 0.434 -3.982 0.312 1.00 0.00 N ATOM 112 CA TRP A 10 0.965 -4.915 1.287 1.00 0.00 C ATOM 113 C TRP A 10 0.809 -4.404 2.701 1.00 0.00 C ATOM 114 O TRP A 10 0.821 -5.186 3.647 1.00 0.00 O ATOM 115 CB TRP A 10 2.453 -5.308 1.049 1.00 0.00 C ATOM 116 CG TRP A 10 3.488 -4.214 1.264 1.00 0.00 C ATOM 117 CD1 TRP A 10 3.581 -3.003 0.646 1.00 0.00 C ATOM 118 CD2 TRP A 10 4.539 -4.246 2.250 1.00 0.00 C ATOM 119 NE1 TRP A 10 4.604 -2.264 1.183 1.00 0.00 N ATOM 120 CE2 TRP A 10 5.220 -3.011 2.165 1.00 0.00 C ATOM 121 CE3 TRP A 10 4.921 -5.216 3.174 1.00 0.00 C ATOM 122 CZ2 TRP A 10 6.296 -2.729 3.001 1.00 0.00 C ATOM 123 CZ3 TRP A 10 6.010 -4.932 4.013 1.00 0.00 C ATOM 124 CH2 TRP A 10 6.687 -3.706 3.927 1.00 0.00 C ATOM 0 H TRP A 10 1.147 -3.494 -0.230 1.00 0.00 H new ATOM 0 HA TRP A 10 0.365 -5.815 1.151 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.695 -6.141 1.709 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.550 -5.673 0.026 1.00 0.00 H new ATOM 0 HD1 TRP A 10 2.938 -2.671 -0.156 1.00 0.00 H new ATOM 0 HE1 TRP A 10 4.866 -1.319 0.903 1.00 0.00 H new ATOM 0 HE3 TRP A 10 4.396 -6.157 3.243 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 6.815 -1.784 2.938 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.331 -5.668 4.735 1.00 0.00 H new ATOM 0 HH2 TRP A 10 7.522 -3.512 4.584 1.00 0.00 H new ATOM 135 N ARG A 11 0.656 -3.073 2.874 1.00 0.00 N ATOM 136 CA ARG A 11 0.464 -2.464 4.168 1.00 0.00 C ATOM 137 C ARG A 11 -0.997 -2.526 4.489 1.00 0.00 C ATOM 138 O ARG A 11 -1.377 -2.743 5.637 1.00 0.00 O ATOM 139 CB ARG A 11 0.897 -0.978 4.213 1.00 0.00 C ATOM 140 CG ARG A 11 2.390 -0.754 3.909 1.00 0.00 C ATOM 141 CD ARG A 11 3.368 -1.382 4.919 1.00 0.00 C ATOM 142 NE ARG A 11 3.184 -0.736 6.269 1.00 0.00 N ATOM 143 CZ ARG A 11 2.726 -1.385 7.384 1.00 0.00 C ATOM 144 NH1 ARG A 11 2.336 -2.690 7.345 1.00 0.00 N ATOM 145 NH2 ARG A 11 2.652 -0.702 8.567 1.00 0.00 N ATOM 0 H ARG A 11 0.665 -2.405 2.103 1.00 0.00 H new ATOM 0 HA ARG A 11 1.081 -3.008 4.884 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.301 -0.414 3.495 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.673 -0.574 5.200 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.607 -1.157 2.920 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.578 0.319 3.865 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.193 -2.455 4.991 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.395 -1.249 4.578 1.00 0.00 H new ATOM 0 HE ARG A 11 3.417 0.253 6.358 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.381 -3.210 6.469 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.999 -3.147 8.192 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.936 0.277 8.609 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.313 -1.172 9.407 1.00 0.00 H new ATOM 159 N CYS A 12 -1.852 -2.336 3.463 1.00 0.00 N ATOM 160 CA CYS A 12 -3.281 -2.476 3.609 1.00 0.00 C ATOM 161 C CYS A 12 -3.647 -3.938 3.934 1.00 0.00 C ATOM 162 O CYS A 12 -4.407 -4.204 4.869 1.00 0.00 O ATOM 163 CB CYS A 12 -4.084 -2.101 2.342 1.00 0.00 C ATOM 164 SG CYS A 12 -3.841 -0.384 1.807 1.00 0.00 S ATOM 0 H CYS A 12 -1.554 -2.083 2.521 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.545 -1.788 4.412 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.798 -2.769 1.530 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.144 -2.267 2.532 1.00 0.00 H new HETATM 169 N NH2 A 13 -3.119 -4.892 3.115 1.00 0.00 N TER 172 NH2 A 13