USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 73 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 ----------------------------------------------------------------- ATOM 9 N CYS A 2 3.203 1.475 -0.249 1.00 0.00 N ATOM 10 CA CYS A 2 3.837 2.735 -0.597 1.00 0.00 C ATOM 11 C CYS A 2 4.235 2.682 -2.074 1.00 0.00 C ATOM 12 O CYS A 2 4.146 3.684 -2.781 1.00 0.00 O ATOM 13 CB CYS A 2 5.034 3.035 0.307 1.00 0.00 C ATOM 14 SG CYS A 2 5.648 4.757 0.223 1.00 0.00 S ATOM 0 HA CYS A 2 3.134 3.553 -0.441 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.757 2.813 1.338 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.849 2.361 0.043 1.00 0.00 H new ATOM 19 N CYS A 3 4.668 1.502 -2.494 1.00 0.00 N ATOM 20 CA CYS A 3 5.081 1.305 -3.873 1.00 0.00 C ATOM 21 C CYS A 3 3.833 1.341 -4.758 1.00 0.00 C ATOM 22 O CYS A 3 3.934 1.277 -5.982 1.00 0.00 O ATOM 23 CB CYS A 3 5.866 0.003 -4.048 1.00 0.00 C ATOM 24 SG CYS A 3 6.732 -0.161 -5.651 1.00 0.00 S ATOM 0 H CYS A 3 4.742 0.673 -1.904 1.00 0.00 H new ATOM 0 HA CYS A 3 5.760 2.105 -4.170 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.599 -0.073 -3.245 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.180 -0.836 -3.934 1.00 0.00 H new ATOM 29 N SER A 4 2.685 1.443 -4.104 1.00 0.00 N ATOM 30 CA SER A 4 1.420 1.489 -4.816 1.00 0.00 C ATOM 31 C SER A 4 1.180 2.895 -5.369 1.00 0.00 C ATOM 32 O SER A 4 0.586 3.055 -6.435 1.00 0.00 O ATOM 33 CB SER A 4 0.261 1.073 -3.907 1.00 0.00 C ATOM 34 OG SER A 4 -0.293 2.182 -3.205 1.00 0.00 O ATOM 0 H SER A 4 2.605 1.495 -3.088 1.00 0.00 H new ATOM 0 HA SER A 4 1.469 0.783 -5.645 1.00 0.00 H new ATOM 0 HB2 SER A 4 -0.516 0.598 -4.506 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.611 0.329 -3.191 1.00 0.00 H new ATOM 0 HG SER A 4 -1.030 1.875 -2.638 1.00 0.00 H new ATOM 40 N ASP A 5 1.656 3.880 -4.621 1.00 0.00 N ATOM 41 CA ASP A 5 1.502 5.268 -5.024 1.00 0.00 C ATOM 42 C ASP A 5 2.689 5.676 -5.898 1.00 0.00 C ATOM 43 O ASP A 5 3.807 5.204 -5.692 1.00 0.00 O ATOM 44 CB ASP A 5 1.471 6.194 -3.807 1.00 0.00 C ATOM 45 CG ASP A 5 0.103 6.339 -3.138 1.00 0.00 C ATOM 46 OD1 ASP A 5 -0.361 5.260 -2.606 1.00 0.00 O ATOM 47 OD2 ASP A 5 -0.491 7.428 -3.128 1.00 0.00 O ATOM 0 H ASP A 5 2.149 3.744 -3.738 1.00 0.00 H new ATOM 0 HA ASP A 5 0.563 5.358 -5.570 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.182 5.823 -3.069 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.816 7.182 -4.112 1.00 0.00 H new ATOM 52 N PRO A 6 2.399 6.569 -6.882 1.00 0.00 N ATOM 53 CA PRO A 6 3.430 7.045 -7.788 1.00 0.00 C ATOM 54 C PRO A 6 4.347 8.054 -7.094 1.00 0.00 C ATOM 55 O PRO A 6 5.504 8.213 -7.479 1.00 0.00 O ATOM 56 CB PRO A 6 2.675 7.641 -8.965 1.00 0.00 C ATOM 57 CG PRO A 6 1.261 7.896 -8.466 1.00 0.00 C ATOM 58 CD PRO A 6 1.087 7.148 -7.154 1.00 0.00 C ATOM 0 HA PRO A 6 4.097 6.250 -8.121 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.143 8.566 -9.302 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.672 6.958 -9.814 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.094 8.963 -8.322 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.530 7.555 -9.199 1.00 0.00 H new ATOM 0 HD2 PRO A 6 0.777 7.819 -6.353 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.322 6.376 -7.237 1.00 0.00 H new ATOM 66 N ARG A 7 3.795 8.710 -6.083 1.00 0.00 N ATOM 67 CA ARG A 7 4.549 9.698 -5.332 1.00 0.00 C ATOM 68 C ARG A 7 5.577 9.011 -4.430 1.00 0.00 C ATOM 69 O ARG A 7 6.413 9.673 -3.819 1.00 0.00 O ATOM 70 CB ARG A 7 3.623 10.560 -4.472 1.00 0.00 C ATOM 71 CG ARG A 7 4.199 11.966 -4.286 1.00 0.00 C ATOM 72 CD ARG A 7 3.753 12.895 -5.418 1.00 0.00 C ATOM 73 NE ARG A 7 2.316 13.216 -5.272 1.00 0.00 N ATOM 74 CZ ARG A 7 1.611 13.952 -6.158 1.00 0.00 C ATOM 75 NH1 ARG A 7 2.218 14.488 -7.239 1.00 0.00 N ATOM 76 NH2 ARG A 7 0.321 14.140 -5.952 1.00 0.00 N ATOM 0 H ARG A 7 2.834 8.576 -5.767 1.00 0.00 H new ATOM 0 HA ARG A 7 5.062 10.338 -6.050 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.641 10.624 -4.941 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.482 10.089 -3.499 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.874 12.372 -3.328 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.288 11.916 -4.259 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.342 13.812 -5.401 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.932 12.419 -6.382 1.00 0.00 H new ATOM 0 HE ARG A 7 1.827 12.859 -4.451 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.215 14.338 -7.391 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.679 15.043 -7.904 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.129 13.732 -5.133 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.225 14.693 -6.612 1.00 0.00 H new ATOM 90 N CYS A 8 5.479 7.690 -4.377 1.00 0.00 N ATOM 91 CA CYS A 8 6.390 6.905 -3.560 1.00 0.00 C ATOM 92 C CYS A 8 7.136 5.931 -4.474 1.00 0.00 C ATOM 93 O CYS A 8 8.346 5.755 -4.343 1.00 0.00 O ATOM 94 CB CYS A 8 5.655 6.179 -2.432 1.00 0.00 C ATOM 95 SG CYS A 8 6.629 4.874 -1.596 1.00 0.00 S ATOM 0 H CYS A 8 4.784 7.144 -4.886 1.00 0.00 H new ATOM 0 HA CYS A 8 7.106 7.566 -3.072 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.344 6.913 -1.689 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.747 5.732 -2.838 1.00 0.00 H new ATOM 100 N ALA A 9 6.384 5.324 -5.379 1.00 0.00 N ATOM 101 CA ALA A 9 6.959 4.372 -6.315 1.00 0.00 C ATOM 102 C ALA A 9 8.115 5.035 -7.065 1.00 0.00 C ATOM 103 O ALA A 9 9.020 4.355 -7.545 1.00 0.00 O ATOM 104 CB ALA A 9 5.868 3.861 -7.259 1.00 0.00 C ATOM 0 H ALA A 9 5.380 5.473 -5.485 1.00 0.00 H new ATOM 0 HA ALA A 9 7.362 3.509 -5.785 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.299 3.147 -7.961 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.085 3.372 -6.679 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.442 4.699 -7.810 1.00 0.00 H new ATOM 110 N TRP A 10 8.046 6.357 -7.143 1.00 0.00 N ATOM 111 CA TRP A 10 9.076 7.120 -7.827 1.00 0.00 C ATOM 112 C TRP A 10 10.436 6.657 -7.299 1.00 0.00 C ATOM 113 O TRP A 10 11.437 6.724 -8.010 1.00 0.00 O ATOM 114 CB TRP A 10 8.849 8.623 -7.658 1.00 0.00 C ATOM 115 CG TRP A 10 8.289 9.313 -8.904 1.00 0.00 C ATOM 116 CD1 TRP A 10 8.218 8.831 -10.152 1.00 0.00 C ATOM 117 CD2 TRP A 10 7.719 10.637 -8.971 1.00 0.00 C ATOM 118 NE1 TRP A 10 7.648 9.743 -11.015 1.00 0.00 N ATOM 119 CE2 TRP A 10 7.335 10.876 -10.274 1.00 0.00 C ATOM 120 CE3 TRP A 10 7.534 11.600 -7.963 1.00 0.00 C ATOM 121 CZ2 TRP A 10 6.742 12.075 -10.690 1.00 0.00 C ATOM 122 CZ3 TRP A 10 6.942 12.792 -8.395 1.00 0.00 C ATOM 123 CH2 TRP A 10 6.549 13.049 -9.705 1.00 0.00 C ATOM 0 H TRP A 10 7.293 6.918 -6.744 1.00 0.00 H new ATOM 0 HA TRP A 10 9.040 6.940 -8.901 1.00 0.00 H new ATOM 0 HB2 TRP A 10 8.163 8.785 -6.827 1.00 0.00 H new ATOM 0 HB3 TRP A 10 9.794 9.094 -7.388 1.00 0.00 H new ATOM 0 HD1 TRP A 10 8.564 7.851 -10.445 1.00 0.00 H new ATOM 0 HE1 TRP A 10 7.486 9.610 -12.013 1.00 0.00 H new ATOM 0 HE3 TRP A 10 7.826 11.433 -6.937 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 6.449 12.239 -11.717 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.779 13.567 -7.660 1.00 0.00 H new ATOM 0 HH2 TRP A 10 6.097 13.996 -9.960 1.00 0.00 H new ATOM 134 N ARG A 11 10.428 6.201 -6.056 1.00 0.00 N ATOM 135 CA ARG A 11 11.648 5.728 -5.425 1.00 0.00 C ATOM 136 C ARG A 11 11.428 4.342 -4.816 1.00 0.00 C ATOM 137 O ARG A 11 11.755 4.111 -3.653 1.00 0.00 O ATOM 138 CB ARG A 11 12.110 6.690 -4.328 1.00 0.00 C ATOM 139 CG ARG A 11 10.960 7.031 -3.378 1.00 0.00 C ATOM 140 CD ARG A 11 11.442 7.927 -2.235 1.00 0.00 C ATOM 141 NE ARG A 11 10.360 8.104 -1.241 1.00 0.00 N ATOM 142 CZ ARG A 11 9.231 8.809 -1.467 1.00 0.00 C ATOM 143 NH1 ARG A 11 9.108 9.567 -2.578 1.00 0.00 N ATOM 144 NH2 ARG A 11 8.249 8.744 -0.589 1.00 0.00 N ATOM 0 H ARG A 11 9.596 6.149 -5.468 1.00 0.00 H new ATOM 0 HA ARG A 11 12.418 5.674 -6.194 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.929 6.241 -3.767 1.00 0.00 H new ATOM 0 HB3 ARG A 11 12.497 7.604 -4.780 1.00 0.00 H new ATOM 0 HG2 ARG A 11 10.165 7.534 -3.929 1.00 0.00 H new ATOM 0 HG3 ARG A 11 10.535 6.113 -2.971 1.00 0.00 H new ATOM 0 HD2 ARG A 11 12.316 7.484 -1.758 1.00 0.00 H new ATOM 0 HD3 ARG A 11 11.750 8.897 -2.627 1.00 0.00 H new ATOM 0 HE ARG A 11 10.474 7.666 -0.327 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.871 9.610 -3.253 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.252 10.097 -2.742 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.349 8.167 0.246 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.390 9.271 -0.745 1.00 0.00 H new ATOM 158 N CYS A 12 10.876 3.454 -5.630 1.00 0.00 N ATOM 159 CA CYS A 12 10.609 2.096 -5.187 1.00 0.00 C ATOM 160 C CYS A 12 11.493 1.144 -5.995 1.00 0.00 C ATOM 161 O CYS A 12 11.204 0.858 -7.155 1.00 0.00 O ATOM 162 CB CYS A 12 9.126 1.741 -5.313 1.00 0.00 C ATOM 163 SG CYS A 12 8.738 -0.032 -5.083 1.00 0.00 S ATOM 0 H CYS A 12 10.606 3.649 -6.594 1.00 0.00 H new ATOM 0 HA CYS A 12 10.849 2.003 -4.128 1.00 0.00 H new ATOM 0 HB2 CYS A 12 8.565 2.319 -4.579 1.00 0.00 H new ATOM 0 HB3 CYS A 12 8.775 2.050 -6.298 1.00 0.00 H new