USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 56 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 3 CYS SG : rot 180:sc= 0.0258 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 1.987 5.581 3.410 1.00 0.00 N ATOM 11 CA CYS A 2 1.964 4.177 3.009 1.00 0.00 C ATOM 12 C CYS A 2 2.152 4.021 1.497 1.00 0.00 C ATOM 13 O CYS A 2 2.797 3.072 1.082 1.00 0.00 O ATOM 14 CB CYS A 2 0.704 3.449 3.517 1.00 0.00 C ATOM 15 SG CYS A 2 1.024 1.817 4.254 1.00 0.00 S ATOM 0 HA CYS A 2 2.814 3.692 3.489 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.210 4.078 4.258 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.009 3.329 2.686 1.00 0.00 H new ATOM 20 N CYS A 3 1.694 4.957 0.658 1.00 0.00 N ATOM 21 CA CYS A 3 1.731 4.760 -0.792 1.00 0.00 C ATOM 22 C CYS A 3 3.160 4.680 -1.346 1.00 0.00 C ATOM 23 O CYS A 3 3.344 4.204 -2.465 1.00 0.00 O ATOM 24 CB CYS A 3 0.988 5.890 -1.511 1.00 0.00 C ATOM 25 SG CYS A 3 -0.580 6.441 -0.800 1.00 0.00 S ATOM 0 H CYS A 3 1.298 5.849 0.956 1.00 0.00 H new ATOM 0 HA CYS A 3 1.241 3.804 -0.979 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.655 6.751 -1.564 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.799 5.570 -2.536 1.00 0.00 H new ATOM 0 HG CYS A 3 -1.073 7.400 -1.527 1.00 0.00 H new ATOM 30 N SER A 4 4.173 5.160 -0.617 1.00 0.00 N ATOM 31 CA SER A 4 5.568 5.029 -1.025 1.00 0.00 C ATOM 32 C SER A 4 6.122 3.621 -0.778 1.00 0.00 C ATOM 33 O SER A 4 7.145 3.275 -1.368 1.00 0.00 O ATOM 34 CB SER A 4 6.402 6.070 -0.282 1.00 0.00 C ATOM 35 OG SER A 4 6.066 7.359 -0.765 1.00 0.00 O ATOM 0 H SER A 4 4.045 5.648 0.269 1.00 0.00 H new ATOM 0 HA SER A 4 5.624 5.199 -2.100 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.214 6.008 0.790 1.00 0.00 H new ATOM 0 HB3 SER A 4 7.465 5.877 -0.430 1.00 0.00 H new ATOM 0 HG SER A 4 6.596 8.034 -0.292 1.00 0.00 H new ATOM 41 N ASP A 5 5.473 2.819 0.066 1.00 0.00 N ATOM 42 CA ASP A 5 5.799 1.420 0.297 1.00 0.00 C ATOM 43 C ASP A 5 5.077 0.608 -0.782 1.00 0.00 C ATOM 44 O ASP A 5 3.844 0.590 -0.785 1.00 0.00 O ATOM 45 CB ASP A 5 5.319 1.005 1.699 1.00 0.00 C ATOM 46 CG ASP A 5 5.515 -0.472 2.032 1.00 0.00 C ATOM 47 OD1 ASP A 5 6.153 -1.219 1.254 1.00 0.00 O ATOM 48 OD2 ASP A 5 5.051 -0.879 3.123 1.00 0.00 O ATOM 0 H ASP A 5 4.681 3.140 0.623 1.00 0.00 H new ATOM 0 HA ASP A 5 6.874 1.248 0.246 1.00 0.00 H new ATOM 0 HB2 ASP A 5 5.848 1.603 2.441 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.260 1.246 1.791 1.00 0.00 H new ATOM 53 N PRO A 6 5.779 -0.074 -1.707 1.00 0.00 N ATOM 54 CA PRO A 6 5.129 -0.823 -2.777 1.00 0.00 C ATOM 55 C PRO A 6 4.220 -1.943 -2.265 1.00 0.00 C ATOM 56 O PRO A 6 3.397 -2.451 -3.031 1.00 0.00 O ATOM 57 CB PRO A 6 6.255 -1.379 -3.655 1.00 0.00 C ATOM 58 CG PRO A 6 7.500 -1.315 -2.776 1.00 0.00 C ATOM 59 CD PRO A 6 7.225 -0.160 -1.818 1.00 0.00 C ATOM 0 HA PRO A 6 4.465 -0.165 -3.337 1.00 0.00 H new ATOM 0 HB2 PRO A 6 6.044 -2.401 -3.969 1.00 0.00 H new ATOM 0 HB3 PRO A 6 6.379 -0.787 -4.561 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.656 -2.250 -2.238 1.00 0.00 H new ATOM 0 HG3 PRO A 6 8.397 -1.135 -3.369 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.682 -0.342 -0.845 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.644 0.772 -2.198 1.00 0.00 H new ATOM 67 N ARG A 7 4.353 -2.344 -0.998 1.00 0.00 N ATOM 68 CA ARG A 7 3.535 -3.362 -0.340 1.00 0.00 C ATOM 69 C ARG A 7 2.187 -2.806 0.134 1.00 0.00 C ATOM 70 O ARG A 7 1.290 -3.585 0.463 1.00 0.00 O ATOM 71 CB ARG A 7 4.389 -3.986 0.766 1.00 0.00 C ATOM 72 CG ARG A 7 4.290 -5.503 0.999 1.00 0.00 C ATOM 73 CD ARG A 7 2.980 -6.024 1.596 1.00 0.00 C ATOM 74 NE ARG A 7 2.487 -5.191 2.701 1.00 0.00 N ATOM 75 CZ ARG A 7 1.247 -5.217 3.188 1.00 0.00 C ATOM 76 NH1 ARG A 7 0.436 -6.251 2.985 1.00 0.00 N ATOM 77 NH2 ARG A 7 0.821 -4.179 3.880 1.00 0.00 N ATOM 0 H ARG A 7 5.062 -1.952 -0.379 1.00 0.00 H new ATOM 0 HA ARG A 7 3.248 -4.146 -1.041 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.432 -3.750 0.553 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.135 -3.489 1.702 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.452 -6.005 0.045 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.106 -5.800 1.658 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.222 -6.068 0.814 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.129 -7.043 1.954 1.00 0.00 H new ATOM 0 HE ARG A 7 3.146 -4.541 3.129 1.00 0.00 H new ATOM 0 HH11 ARG A 7 0.758 -7.053 2.444 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.508 -6.242 3.371 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.437 -3.380 4.032 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.124 -4.175 4.263 1.00 0.00 H new ATOM 91 N CYS A 8 2.017 -1.489 0.083 1.00 0.00 N ATOM 92 CA CYS A 8 0.879 -0.724 0.578 1.00 0.00 C ATOM 93 C CYS A 8 0.225 0.143 -0.489 1.00 0.00 C ATOM 94 O CYS A 8 -0.417 1.136 -0.166 1.00 0.00 O ATOM 95 CB CYS A 8 1.330 0.153 1.754 1.00 0.00 C ATOM 96 SG CYS A 8 0.112 0.444 3.056 1.00 0.00 S ATOM 0 H CYS A 8 2.723 -0.884 -0.336 1.00 0.00 H new ATOM 0 HA CYS A 8 0.126 -1.444 0.898 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.209 -0.307 2.206 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.644 1.119 1.358 1.00 0.00 H new ATOM 101 N ALA A 9 0.411 -0.188 -1.760 1.00 0.00 N ATOM 102 CA ALA A 9 0.039 0.702 -2.853 1.00 0.00 C ATOM 103 C ALA A 9 -1.466 0.949 -2.881 1.00 0.00 C ATOM 104 O ALA A 9 -1.934 2.083 -2.744 1.00 0.00 O ATOM 105 CB ALA A 9 0.499 0.112 -4.179 1.00 0.00 C ATOM 0 H ALA A 9 0.820 -1.072 -2.061 1.00 0.00 H new ATOM 0 HA ALA A 9 0.531 1.661 -2.693 1.00 0.00 H new ATOM 0 HB1 ALA A 9 0.218 0.781 -4.992 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.582 -0.010 -4.167 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.026 -0.859 -4.329 1.00 0.00 H new ATOM 111 N TRP A 10 -2.240 -0.113 -3.104 1.00 0.00 N ATOM 112 CA TRP A 10 -3.668 -0.059 -3.073 1.00 0.00 C ATOM 113 C TRP A 10 -4.109 0.254 -1.656 1.00 0.00 C ATOM 114 O TRP A 10 -3.538 -0.242 -0.683 1.00 0.00 O ATOM 115 CB TRP A 10 -4.193 -1.396 -3.572 1.00 0.00 C ATOM 116 CG TRP A 10 -4.096 -2.576 -2.649 1.00 0.00 C ATOM 117 CD1 TRP A 10 -2.964 -3.217 -2.283 1.00 0.00 C ATOM 118 CD2 TRP A 10 -5.179 -3.268 -1.960 1.00 0.00 C ATOM 119 NE1 TRP A 10 -3.264 -4.235 -1.401 1.00 0.00 N ATOM 120 CE2 TRP A 10 -4.625 -4.339 -1.199 1.00 0.00 C ATOM 121 CE3 TRP A 10 -6.579 -3.104 -1.918 1.00 0.00 C ATOM 122 CZ2 TRP A 10 -5.430 -5.225 -0.464 1.00 0.00 C ATOM 123 CZ3 TRP A 10 -7.393 -3.989 -1.190 1.00 0.00 C ATOM 124 CH2 TRP A 10 -6.824 -5.060 -0.483 1.00 0.00 C ATOM 0 H TRP A 10 -1.869 -1.040 -3.313 1.00 0.00 H new ATOM 0 HA TRP A 10 -4.068 0.724 -3.717 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -5.242 -1.265 -3.839 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.659 -1.644 -4.489 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -1.972 -2.969 -2.629 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.569 -4.834 -0.955 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -7.034 -2.284 -2.454 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.982 -6.023 0.109 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -8.463 -3.844 -1.174 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -7.458 -5.756 0.046 1.00 0.00 H new