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 1 GLY N :NH3+ -114:sc= 0.0963 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.236 8.098 4.414 1.00 0.00 N ATOM 2 CA GLY A 1 2.924 7.448 4.340 1.00 0.00 C ATOM 3 C GLY A 1 3.012 6.204 3.481 1.00 0.00 C ATOM 4 O GLY A 1 3.914 6.082 2.651 1.00 0.00 O ATOM 0 H1 GLY A 1 4.593 8.050 5.390 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.900 7.612 3.778 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.147 9.094 4.127 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.582 7.186 5.341 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.190 8.137 3.923 1.00 0.00 H new ATOM 10 N CYS A 2 2.088 5.259 3.685 1.00 0.00 N ATOM 11 CA CYS A 2 2.176 3.912 3.148 1.00 0.00 C ATOM 12 C CYS A 2 2.344 3.897 1.633 1.00 0.00 C ATOM 13 O CYS A 2 3.011 3.004 1.133 1.00 0.00 O ATOM 14 CB CYS A 2 0.950 3.097 3.572 1.00 0.00 C ATOM 15 SG CYS A 2 1.350 1.650 4.589 1.00 0.00 S ATOM 0 H CYS A 2 1.246 5.419 4.239 1.00 0.00 H new ATOM 0 HA CYS A 2 3.073 3.452 3.563 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.270 3.743 4.127 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.418 2.767 2.680 1.00 0.00 H new ATOM 20 N CYS A 3 1.820 4.889 0.909 1.00 0.00 N ATOM 21 CA CYS A 3 1.785 4.851 -0.545 1.00 0.00 C ATOM 22 C CYS A 3 3.176 4.777 -1.181 1.00 0.00 C ATOM 23 O CYS A 3 3.286 4.326 -2.320 1.00 0.00 O ATOM 24 CB CYS A 3 1.045 6.075 -1.085 1.00 0.00 C ATOM 25 SG CYS A 3 -0.531 6.533 -0.311 1.00 0.00 S ATOM 0 H CYS A 3 1.413 5.732 1.315 1.00 0.00 H new ATOM 0 HA CYS A 3 1.258 3.936 -0.816 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.716 6.931 -1.007 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.860 5.911 -2.146 1.00 0.00 H new ATOM 30 N SER A 4 4.233 5.211 -0.488 1.00 0.00 N ATOM 31 CA SER A 4 5.592 5.056 -0.982 1.00 0.00 C ATOM 32 C SER A 4 6.031 3.590 -1.025 1.00 0.00 C ATOM 33 O SER A 4 6.776 3.212 -1.932 1.00 0.00 O ATOM 34 CB SER A 4 6.541 5.877 -0.108 1.00 0.00 C ATOM 35 OG SER A 4 6.368 7.252 -0.396 1.00 0.00 O ATOM 0 H SER A 4 4.166 5.673 0.419 1.00 0.00 H new ATOM 0 HA SER A 4 5.624 5.421 -2.009 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.340 5.686 0.946 1.00 0.00 H new ATOM 0 HB3 SER A 4 7.573 5.581 -0.294 1.00 0.00 H new ATOM 0 HG SER A 4 6.973 7.782 0.163 1.00 0.00 H new ATOM 41 N ASP A 5 5.578 2.772 -0.076 1.00 0.00 N ATOM 42 CA ASP A 5 5.846 1.344 -0.038 1.00 0.00 C ATOM 43 C ASP A 5 4.917 0.668 -1.047 1.00 0.00 C ATOM 44 O ASP A 5 3.705 0.680 -0.837 1.00 0.00 O ATOM 45 CB ASP A 5 5.596 0.801 1.379 1.00 0.00 C ATOM 46 CG ASP A 5 5.678 -0.725 1.466 1.00 0.00 C ATOM 47 OD1 ASP A 5 6.273 -1.370 0.574 1.00 0.00 O ATOM 48 OD2 ASP A 5 5.164 -1.287 2.464 1.00 0.00 O ATOM 0 H ASP A 5 5.003 3.095 0.702 1.00 0.00 H new ATOM 0 HA ASP A 5 6.886 1.140 -0.294 1.00 0.00 H new ATOM 0 HB2 ASP A 5 6.326 1.237 2.061 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.611 1.125 1.716 1.00 0.00 H new ATOM 53 N PRO A 6 5.415 0.056 -2.133 1.00 0.00 N ATOM 54 CA PRO A 6 4.544 -0.600 -3.101 1.00 0.00 C ATOM 55 C PRO A 6 3.810 -1.802 -2.491 1.00 0.00 C ATOM 56 O PRO A 6 2.763 -2.206 -2.993 1.00 0.00 O ATOM 57 CB PRO A 6 5.454 -0.990 -4.265 1.00 0.00 C ATOM 58 CG PRO A 6 6.804 -1.199 -3.583 1.00 0.00 C ATOM 59 CD PRO A 6 6.812 -0.134 -2.488 1.00 0.00 C ATOM 0 HA PRO A 6 3.743 0.059 -3.437 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.108 -1.896 -4.763 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.500 -0.207 -5.022 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.894 -2.203 -3.168 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.632 -1.066 -4.280 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.397 -0.458 -1.627 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.258 0.795 -2.845 1.00 0.00 H new ATOM 67 N ARG A 7 4.310 -2.351 -1.380 1.00 0.00 N ATOM 68 CA ARG A 7 3.659 -3.397 -0.597 1.00 0.00 C ATOM 69 C ARG A 7 2.529 -2.839 0.284 1.00 0.00 C ATOM 70 O ARG A 7 1.849 -3.616 0.967 1.00 0.00 O ATOM 71 CB ARG A 7 4.737 -4.119 0.227 1.00 0.00 C ATOM 72 CG ARG A 7 4.651 -5.647 0.158 1.00 0.00 C ATOM 73 CD ARG A 7 5.712 -6.285 1.060 1.00 0.00 C ATOM 74 NE ARG A 7 7.072 -6.146 0.510 1.00 0.00 N ATOM 75 CZ ARG A 7 8.211 -6.115 1.216 1.00 0.00 C ATOM 76 NH1 ARG A 7 8.223 -6.242 2.537 1.00 0.00 N ATOM 77 NH2 ARG A 7 9.361 -5.961 0.578 1.00 0.00 N ATOM 0 H ARG A 7 5.209 -2.068 -0.991 1.00 0.00 H new ATOM 0 HA ARG A 7 3.177 -4.110 -1.266 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.720 -3.804 -0.123 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.655 -3.807 1.268 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.658 -5.976 0.466 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.792 -5.979 -0.871 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.673 -5.823 2.046 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.483 -7.342 1.194 1.00 0.00 H new ATOM 0 HE ARG A 7 7.154 -6.066 -0.503 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.348 -6.368 3.045 1.00 0.00 H new ATOM 0 HH12 ARG A 7 9.108 -6.214 3.044 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.372 -5.868 -0.438 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.236 -5.936 1.102 1.00 0.00 H new ATOM 91 N CYS A 8 2.321 -1.525 0.278 1.00 0.00 N ATOM 92 CA CYS A 8 1.260 -0.761 0.921 1.00 0.00 C ATOM 93 C CYS A 8 0.594 0.247 -0.020 1.00 0.00 C ATOM 94 O CYS A 8 0.004 1.234 0.424 1.00 0.00 O ATOM 95 CB CYS A 8 1.799 -0.066 2.174 1.00 0.00 C ATOM 96 SG CYS A 8 0.598 0.095 3.513 1.00 0.00 S ATOM 0 H CYS A 8 2.956 -0.909 -0.229 1.00 0.00 H new ATOM 0 HA CYS A 8 0.482 -1.469 1.207 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.661 -0.623 2.541 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.154 0.927 1.899 1.00 0.00 H new ATOM 101 N ALA A 9 0.690 0.001 -1.324 1.00 0.00 N ATOM 102 CA ALA A 9 0.124 0.894 -2.323 1.00 0.00 C ATOM 103 C ALA A 9 -1.382 0.694 -2.486 1.00 0.00 C ATOM 104 O ALA A 9 -2.045 1.581 -3.020 1.00 0.00 O ATOM 105 CB ALA A 9 0.833 0.704 -3.660 1.00 0.00 C ATOM 0 H ALA A 9 1.159 -0.817 -1.713 1.00 0.00 H new ATOM 0 HA ALA A 9 0.279 1.915 -1.975 1.00 0.00 H new ATOM 0 HB1 ALA A 9 0.401 1.378 -4.400 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.894 0.925 -3.544 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.712 -0.327 -3.993 1.00 0.00 H new ATOM 111 N TRP A 10 -1.946 -0.435 -2.049 1.00 0.00 N ATOM 112 CA TRP A 10 -3.362 -0.695 -2.132 1.00 0.00 C ATOM 113 C TRP A 10 -4.170 0.333 -1.340 1.00 0.00 C ATOM 114 O TRP A 10 -3.692 0.859 -0.334 1.00 0.00 O ATOM 115 CB TRP A 10 -3.597 -2.118 -1.640 1.00 0.00 C ATOM 116 CG TRP A 10 -3.591 -2.372 -0.163 1.00 0.00 C ATOM 117 CD1 TRP A 10 -2.539 -2.232 0.676 1.00 0.00 C ATOM 118 CD2 TRP A 10 -4.694 -2.831 0.669 1.00 0.00 C ATOM 119 NE1 TRP A 10 -2.900 -2.622 1.951 1.00 0.00 N ATOM 120 CE2 TRP A 10 -4.206 -3.058 1.988 1.00 0.00 C ATOM 121 CE3 TRP A 10 -6.059 -3.094 0.432 1.00 0.00 C ATOM 122 CZ2 TRP A 10 -5.012 -3.601 2.996 1.00 0.00 C ATOM 123 CZ3 TRP A 10 -6.886 -3.610 1.444 1.00 0.00 C ATOM 124 CH2 TRP A 10 -6.360 -3.881 2.719 1.00 0.00 C ATOM 0 H TRP A 10 -1.415 -1.195 -1.625 1.00 0.00 H new ATOM 0 HA TRP A 10 -3.705 -0.602 -3.162 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -4.560 -2.449 -2.030 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.835 -2.755 -2.089 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -1.562 -1.869 0.391 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.280 -2.591 2.760 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.476 -2.895 -0.544 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.602 -3.802 3.975 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -7.930 -3.799 1.241 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -6.992 -4.304 3.485 1.00 0.00 H new ATOM 135 N ARG A 11 -5.407 0.599 -1.777 1.00 0.00 N ATOM 136 CA ARG A 11 -6.275 1.750 -1.449 1.00 0.00 C ATOM 137 C ARG A 11 -5.639 3.150 -1.482 1.00 0.00 C ATOM 138 O ARG A 11 -6.393 4.127 -1.482 1.00 0.00 O ATOM 139 CB ARG A 11 -6.868 1.566 -0.034 1.00 0.00 C ATOM 140 CG ARG A 11 -7.672 0.290 0.208 1.00 0.00 C ATOM 141 CD ARG A 11 -8.918 0.264 -0.673 1.00 0.00 C ATOM 142 NE ARG A 11 -9.825 -0.814 -0.268 1.00 0.00 N ATOM 143 CZ ARG A 11 -10.943 -0.689 0.453 1.00 0.00 C ATOM 144 NH1 ARG A 11 -11.293 0.485 0.966 1.00 0.00 N ATOM 145 NH2 ARG A 11 -11.702 -1.755 0.667 1.00 0.00 N ATOM 0 H ARG A 11 -5.872 -0.037 -2.425 1.00 0.00 H new ATOM 0 HA ARG A 11 -7.012 1.735 -2.252 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.049 1.595 0.685 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.511 2.420 0.180 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.053 -0.582 -0.003 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.961 0.229 1.257 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -9.434 1.222 -0.608 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.628 0.128 -1.715 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.577 -1.757 -0.568 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.706 1.305 0.811 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -12.149 0.567 1.515 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.430 -2.660 0.283 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.557 -1.670 1.216 1.00 0.00 H new ATOM 159 N CYS A 12 -4.318 3.260 -1.482 1.00 0.00 N ATOM 160 CA CYS A 12 -3.559 4.455 -1.211 1.00 0.00 C ATOM 161 C CYS A 12 -3.781 5.448 -2.336 1.00 0.00 C ATOM 162 O CYS A 12 -4.060 6.624 -2.027 1.00 0.00 O ATOM 163 CB CYS A 12 -2.089 4.047 -1.054 1.00 0.00 C ATOM 164 SG CYS A 12 -1.277 4.781 0.368 1.00 0.00 S ATOM 0 H CYS A 12 -3.717 2.461 -1.685 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.877 4.945 -0.291 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.030 2.962 -0.973 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.546 4.329 -1.956 1.00 0.00 H new TER 169 CYS A 12