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 Set 1.1: A 1 GLY N :NH3+ 149:sc= 0.116 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 180:sc= 0.107 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.791 8.325 2.436 1.00 0.00 N ATOM 2 CA GLY A 1 3.926 7.661 3.422 1.00 0.00 C ATOM 3 C GLY A 1 3.874 6.170 3.172 1.00 0.00 C ATOM 4 O GLY A 1 4.734 5.641 2.464 1.00 0.00 O ATOM 0 H1 GLY A 1 4.441 9.289 2.261 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.763 8.371 2.802 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.781 7.786 1.547 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.299 7.853 4.428 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.920 8.078 3.370 1.00 0.00 H new ATOM 10 N CYS A 2 2.875 5.471 3.732 1.00 0.00 N ATOM 11 CA CYS A 2 2.722 4.043 3.461 1.00 0.00 C ATOM 12 C CYS A 2 2.524 3.837 1.965 1.00 0.00 C ATOM 13 O CYS A 2 3.235 3.023 1.406 1.00 0.00 O ATOM 14 CB CYS A 2 1.598 3.384 4.272 1.00 0.00 C ATOM 15 SG CYS A 2 1.861 1.625 4.654 1.00 0.00 S ATOM 0 H CYS A 2 2.177 5.866 4.362 1.00 0.00 H new ATOM 0 HA CYS A 2 3.636 3.545 3.785 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.476 3.930 5.208 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.664 3.485 3.720 1.00 0.00 H new ATOM 20 N CYS A 3 1.661 4.605 1.291 1.00 0.00 N ATOM 21 CA CYS A 3 1.392 4.424 -0.138 1.00 0.00 C ATOM 22 C CYS A 3 2.653 4.438 -1.016 1.00 0.00 C ATOM 23 O CYS A 3 2.662 3.802 -2.072 1.00 0.00 O ATOM 24 CB CYS A 3 0.421 5.497 -0.627 1.00 0.00 C ATOM 25 SG CYS A 3 -1.108 5.681 0.324 1.00 0.00 S ATOM 0 H CYS A 3 1.132 5.365 1.719 1.00 0.00 H new ATOM 0 HA CYS A 3 0.954 3.431 -0.238 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.941 6.455 -0.629 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.157 5.275 -1.661 1.00 0.00 H new ATOM 30 N SER A 4 3.712 5.144 -0.606 1.00 0.00 N ATOM 31 CA SER A 4 5.001 5.145 -1.286 1.00 0.00 C ATOM 32 C SER A 4 5.661 3.754 -1.258 1.00 0.00 C ATOM 33 O SER A 4 6.339 3.386 -2.216 1.00 0.00 O ATOM 34 CB SER A 4 5.916 6.198 -0.641 1.00 0.00 C ATOM 35 OG SER A 4 5.282 7.468 -0.592 1.00 0.00 O ATOM 0 H SER A 4 3.692 5.739 0.222 1.00 0.00 H new ATOM 0 HA SER A 4 4.839 5.399 -2.334 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.183 5.883 0.368 1.00 0.00 H new ATOM 0 HB3 SER A 4 6.844 6.273 -1.208 1.00 0.00 H new ATOM 0 HG SER A 4 5.885 8.119 -0.176 1.00 0.00 H new ATOM 41 N ASP A 5 5.454 2.954 -0.208 1.00 0.00 N ATOM 42 CA ASP A 5 5.921 1.569 -0.123 1.00 0.00 C ATOM 43 C ASP A 5 5.105 0.689 -1.073 1.00 0.00 C ATOM 44 O ASP A 5 3.874 0.706 -1.005 1.00 0.00 O ATOM 45 CB ASP A 5 5.773 1.010 1.299 1.00 0.00 C ATOM 46 CG ASP A 5 6.006 -0.497 1.318 1.00 0.00 C ATOM 47 OD1 ASP A 5 7.165 -0.938 1.128 1.00 0.00 O ATOM 48 OD2 ASP A 5 5.020 -1.238 1.491 1.00 0.00 O ATOM 0 H ASP A 5 4.947 3.258 0.623 1.00 0.00 H new ATOM 0 HA ASP A 5 6.976 1.561 -0.398 1.00 0.00 H new ATOM 0 HB2 ASP A 5 6.485 1.501 1.963 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.776 1.233 1.680 1.00 0.00 H new ATOM 53 N PRO A 6 5.746 -0.116 -1.936 1.00 0.00 N ATOM 54 CA PRO A 6 5.039 -0.909 -2.932 1.00 0.00 C ATOM 55 C PRO A 6 4.158 -2.020 -2.368 1.00 0.00 C ATOM 56 O PRO A 6 3.346 -2.575 -3.105 1.00 0.00 O ATOM 57 CB PRO A 6 6.126 -1.475 -3.844 1.00 0.00 C ATOM 58 CG PRO A 6 7.367 -1.500 -2.956 1.00 0.00 C ATOM 59 CD PRO A 6 7.182 -0.233 -2.133 1.00 0.00 C ATOM 0 HA PRO A 6 4.327 -0.272 -3.457 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.869 -2.472 -4.202 1.00 0.00 H new ATOM 0 HB3 PRO A 6 6.276 -0.850 -4.724 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.405 -2.392 -2.331 1.00 0.00 H new ATOM 0 HG3 PRO A 6 8.288 -1.479 -3.539 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.706 -0.302 -1.180 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.581 0.637 -2.654 1.00 0.00 H new ATOM 67 N ARG A 7 4.273 -2.366 -1.087 1.00 0.00 N ATOM 68 CA ARG A 7 3.433 -3.363 -0.447 1.00 0.00 C ATOM 69 C ARG A 7 2.197 -2.724 0.179 1.00 0.00 C ATOM 70 O ARG A 7 1.260 -3.442 0.534 1.00 0.00 O ATOM 71 CB ARG A 7 4.282 -4.083 0.603 1.00 0.00 C ATOM 72 CG ARG A 7 4.547 -5.559 0.295 1.00 0.00 C ATOM 73 CD ARG A 7 5.549 -5.747 -0.857 1.00 0.00 C ATOM 74 NE ARG A 7 6.878 -5.195 -0.531 1.00 0.00 N ATOM 75 CZ ARG A 7 8.075 -5.694 -0.851 1.00 0.00 C ATOM 76 NH1 ARG A 7 8.193 -6.808 -1.571 1.00 0.00 N ATOM 77 NH2 ARG A 7 9.157 -5.058 -0.432 1.00 0.00 N ATOM 0 H ARG A 7 4.964 -1.953 -0.460 1.00 0.00 H new ATOM 0 HA ARG A 7 3.069 -4.078 -1.185 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.237 -3.566 0.697 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.783 -4.009 1.569 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.929 -6.051 1.189 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.607 -6.048 0.039 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.644 -6.809 -1.085 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.165 -5.261 -1.754 1.00 0.00 H new ATOM 0 HE ARG A 7 6.883 -4.327 0.004 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.358 -7.299 -1.891 1.00 0.00 H new ATOM 0 HH12 ARG A 7 9.118 -7.170 -1.803 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.066 -4.207 0.122 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.082 -5.419 -0.663 1.00 0.00 H new ATOM 91 N CYS A 8 2.127 -1.401 0.204 1.00 0.00 N ATOM 92 CA CYS A 8 1.079 -0.587 0.811 1.00 0.00 C ATOM 93 C CYS A 8 0.460 0.358 -0.216 1.00 0.00 C ATOM 94 O CYS A 8 -0.154 1.363 0.139 1.00 0.00 O ATOM 95 CB CYS A 8 1.685 0.205 1.973 1.00 0.00 C ATOM 96 SG CYS A 8 0.646 0.540 3.414 1.00 0.00 S ATOM 0 H CYS A 8 2.850 -0.826 -0.229 1.00 0.00 H new ATOM 0 HA CYS A 8 0.285 -1.235 1.181 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.568 -0.333 2.317 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.028 1.162 1.580 1.00 0.00 H new ATOM 101 N ALA A 9 0.643 0.022 -1.489 1.00 0.00 N ATOM 102 CA ALA A 9 0.180 0.784 -2.633 1.00 0.00 C ATOM 103 C ALA A 9 -1.319 0.607 -2.864 1.00 0.00 C ATOM 104 O ALA A 9 -1.922 1.496 -3.466 1.00 0.00 O ATOM 105 CB ALA A 9 0.973 0.356 -3.872 1.00 0.00 C ATOM 0 H ALA A 9 1.140 -0.827 -1.758 1.00 0.00 H new ATOM 0 HA ALA A 9 0.347 1.843 -2.436 1.00 0.00 H new ATOM 0 HB1 ALA A 9 0.631 0.924 -4.737 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.034 0.547 -3.709 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.819 -0.708 -4.053 1.00 0.00 H new ATOM 111 N TRP A 10 -1.930 -0.493 -2.402 1.00 0.00 N ATOM 112 CA TRP A 10 -3.367 -0.645 -2.356 1.00 0.00 C ATOM 113 C TRP A 10 -3.980 0.445 -1.477 1.00 0.00 C ATOM 114 O TRP A 10 -3.294 1.014 -0.628 1.00 0.00 O ATOM 115 CB TRP A 10 -3.679 -2.049 -1.844 1.00 0.00 C ATOM 116 CG TRP A 10 -3.693 -2.274 -0.359 1.00 0.00 C ATOM 117 CD1 TRP A 10 -2.637 -2.609 0.417 1.00 0.00 C ATOM 118 CD2 TRP A 10 -4.839 -2.214 0.544 1.00 0.00 C ATOM 119 NE1 TRP A 10 -3.050 -2.777 1.720 1.00 0.00 N ATOM 120 CE2 TRP A 10 -4.398 -2.540 1.860 1.00 0.00 C ATOM 121 CE3 TRP A 10 -6.211 -1.934 0.381 1.00 0.00 C ATOM 122 CZ2 TRP A 10 -5.270 -2.591 2.956 1.00 0.00 C ATOM 123 CZ3 TRP A 10 -7.093 -1.955 1.478 1.00 0.00 C ATOM 124 CH2 TRP A 10 -6.627 -2.287 2.761 1.00 0.00 C ATOM 0 H TRP A 10 -1.423 -1.304 -2.049 1.00 0.00 H new ATOM 0 HA TRP A 10 -3.805 -0.531 -3.347 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -4.655 -2.337 -2.234 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.949 -2.732 -2.278 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -1.622 -2.727 0.067 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.433 -3.044 2.487 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.592 -1.699 -0.602 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.904 -2.860 3.936 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -8.136 -1.714 1.332 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -7.311 -2.308 3.596 1.00 0.00 H new ATOM 135 N ARG A 11 -5.256 0.769 -1.700 1.00 0.00 N ATOM 136 CA ARG A 11 -5.973 1.872 -1.048 1.00 0.00 C ATOM 137 C ARG A 11 -5.527 3.237 -1.589 1.00 0.00 C ATOM 138 O ARG A 11 -6.218 4.236 -1.355 1.00 0.00 O ATOM 139 CB ARG A 11 -6.018 1.702 0.490 1.00 0.00 C ATOM 140 CG ARG A 11 -6.778 2.809 1.230 1.00 0.00 C ATOM 141 CD ARG A 11 -5.827 3.913 1.717 1.00 0.00 C ATOM 142 NE ARG A 11 -5.368 3.636 3.086 1.00 0.00 N ATOM 143 CZ ARG A 11 -6.042 3.910 4.208 1.00 0.00 C ATOM 144 NH1 ARG A 11 -7.189 4.582 4.162 1.00 0.00 N ATOM 145 NH2 ARG A 11 -5.563 3.496 5.372 1.00 0.00 N ATOM 0 H ARG A 11 -5.839 0.255 -2.361 1.00 0.00 H new ATOM 0 HA ARG A 11 -7.027 1.832 -1.325 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.480 0.743 0.723 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.997 1.664 0.869 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.530 3.240 0.569 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.308 2.382 2.081 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.970 3.983 1.048 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.335 4.877 1.686 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.454 3.195 3.189 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.562 4.893 3.265 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.695 4.786 5.024 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.688 2.973 5.406 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.070 3.700 6.234 1.00 0.00 H new ATOM 159 N CYS A 12 -4.432 3.315 -2.345 1.00 0.00 N ATOM 160 CA CYS A 12 -3.924 4.528 -2.955 1.00 0.00 C ATOM 161 C CYS A 12 -3.523 4.224 -4.390 1.00 0.00 C ATOM 162 O CYS A 12 -3.872 3.158 -4.936 1.00 0.00 O ATOM 163 CB CYS A 12 -2.764 5.114 -2.124 1.00 0.00 C ATOM 164 SG CYS A 12 -2.357 4.332 -0.533 1.00 0.00 S ATOM 0 H CYS A 12 -3.857 2.499 -2.553 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.700 5.294 -2.973 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.868 5.092 -2.744 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.991 6.162 -1.930 1.00 0.00 H new TER 169 CYS A 12