USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 61 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 6 THR OG1 : rot -174:sc= 0.604 USER MOD Set 1.2: A 8 THR OG1 : rot 83:sc= 0.57 USER MOD Single : A 1 GLY N :NH3+ -132:sc= 0.0242 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= -0.332 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.774 -0.003 4.195 1.00 0.00 N ATOM 2 CA GLY A 1 -6.973 -0.092 2.720 1.00 0.00 C ATOM 3 C GLY A 1 -5.636 -0.386 2.040 1.00 0.00 C ATOM 4 O GLY A 1 -4.821 -1.131 2.547 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.494 -0.577 4.678 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.827 -0.358 4.440 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.861 0.988 4.498 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.692 -0.877 2.486 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.387 0.842 2.342 1.00 0.00 H new ATOM 10 N TYR A 2 -5.402 0.193 0.895 1.00 0.00 N ATOM 11 CA TYR A 2 -4.116 -0.054 0.183 1.00 0.00 C ATOM 12 C TYR A 2 -3.064 0.945 0.667 1.00 0.00 C ATOM 13 O TYR A 2 -3.133 2.122 0.376 1.00 0.00 O ATOM 14 CB TYR A 2 -4.325 0.123 -1.321 1.00 0.00 C ATOM 15 CG TYR A 2 -3.013 -0.086 -2.041 1.00 0.00 C ATOM 16 CD1 TYR A 2 -2.042 0.922 -2.031 1.00 0.00 C ATOM 17 CD2 TYR A 2 -2.770 -1.286 -2.719 1.00 0.00 C ATOM 18 CE1 TYR A 2 -0.827 0.729 -2.698 1.00 0.00 C ATOM 19 CE2 TYR A 2 -1.554 -1.479 -3.386 1.00 0.00 C ATOM 20 CZ TYR A 2 -0.583 -0.472 -3.375 1.00 0.00 C ATOM 21 OH TYR A 2 0.615 -0.662 -4.034 1.00 0.00 O ATOM 0 H TYR A 2 -6.046 0.827 0.421 1.00 0.00 H new ATOM 0 HA TYR A 2 -3.777 -1.069 0.389 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -5.067 -0.589 -1.682 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -4.712 1.120 -1.530 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -2.230 1.848 -1.509 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -3.520 -2.063 -2.728 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -0.077 1.507 -2.691 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -1.366 -2.405 -3.909 1.00 0.00 H new ATOM 0 HH TYR A 2 0.622 -1.549 -4.450 1.00 0.00 H new ATOM 31 N ASP A 3 -2.088 0.484 1.402 1.00 0.00 N ATOM 32 CA ASP A 3 -1.031 1.408 1.899 1.00 0.00 C ATOM 33 C ASP A 3 -0.112 1.800 0.733 1.00 0.00 C ATOM 34 O ASP A 3 0.583 0.962 0.196 1.00 0.00 O ATOM 35 CB ASP A 3 -0.207 0.699 2.978 1.00 0.00 C ATOM 36 CG ASP A 3 0.653 1.724 3.719 1.00 0.00 C ATOM 37 OD1 ASP A 3 0.376 2.905 3.590 1.00 0.00 O ATOM 38 OD2 ASP A 3 1.573 1.309 4.405 1.00 0.00 O ATOM 0 H ASP A 3 -1.978 -0.491 1.679 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.492 2.302 2.319 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -0.868 0.189 3.679 1.00 0.00 H new ATOM 0 HB3 ASP A 3 0.427 -0.063 2.525 1.00 0.00 H new ATOM 43 N PRO A 4 -0.137 3.060 0.372 1.00 0.00 N ATOM 44 CA PRO A 4 0.689 3.580 -0.734 1.00 0.00 C ATOM 45 C PRO A 4 2.140 3.766 -0.280 1.00 0.00 C ATOM 46 O PRO A 4 3.059 3.709 -1.073 1.00 0.00 O ATOM 47 CB PRO A 4 0.041 4.926 -1.064 1.00 0.00 C ATOM 48 CG PRO A 4 -0.739 5.358 0.201 1.00 0.00 C ATOM 49 CD PRO A 4 -0.984 4.079 1.023 1.00 0.00 C ATOM 0 HA PRO A 4 0.726 2.909 -1.592 1.00 0.00 H new ATOM 0 HB2 PRO A 4 0.796 5.667 -1.326 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -0.627 4.836 -1.920 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -0.169 6.086 0.778 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -1.683 5.832 -0.068 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.707 4.218 2.068 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.035 3.791 1.008 1.00 0.00 H new ATOM 57 N GLU A 5 2.357 3.986 0.987 1.00 0.00 N ATOM 58 CA GLU A 5 3.751 4.174 1.480 1.00 0.00 C ATOM 59 C GLU A 5 4.612 2.991 1.030 1.00 0.00 C ATOM 60 O GLU A 5 5.616 3.159 0.366 1.00 0.00 O ATOM 61 CB GLU A 5 3.748 4.256 3.009 1.00 0.00 C ATOM 62 CG GLU A 5 4.684 5.379 3.460 1.00 0.00 C ATOM 63 CD GLU A 5 4.191 5.951 4.791 1.00 0.00 C ATOM 64 OE1 GLU A 5 4.044 5.179 5.726 1.00 0.00 O ATOM 65 OE2 GLU A 5 3.968 7.148 4.853 1.00 0.00 O ATOM 0 H GLU A 5 1.631 4.044 1.701 1.00 0.00 H new ATOM 0 HA GLU A 5 4.161 5.098 1.071 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.737 4.442 3.372 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.070 3.306 3.436 1.00 0.00 H new ATOM 0 HG2 GLU A 5 5.700 4.998 3.569 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.718 6.164 2.705 1.00 0.00 H new ATOM 72 N THR A 6 4.227 1.792 1.380 1.00 0.00 N ATOM 73 CA THR A 6 5.023 0.603 0.964 1.00 0.00 C ATOM 74 C THR A 6 4.487 0.074 -0.368 1.00 0.00 C ATOM 75 O THR A 6 5.233 -0.351 -1.226 1.00 0.00 O ATOM 76 CB THR A 6 4.909 -0.495 2.026 1.00 0.00 C ATOM 77 OG1 THR A 6 3.687 -1.196 1.848 1.00 0.00 O ATOM 78 CG2 THR A 6 4.945 0.130 3.421 1.00 0.00 C ATOM 0 H THR A 6 3.397 1.586 1.935 1.00 0.00 H new ATOM 0 HA THR A 6 6.068 0.891 0.853 1.00 0.00 H new ATOM 0 HB THR A 6 5.745 -1.187 1.923 1.00 0.00 H new ATOM 0 HG1 THR A 6 3.567 -1.835 2.581 1.00 0.00 H new ATOM 0 HG21 THR A 6 4.864 -0.654 4.173 1.00 0.00 H new ATOM 0 HG22 THR A 6 5.885 0.666 3.556 1.00 0.00 H new ATOM 0 HG23 THR A 6 4.112 0.825 3.530 1.00 0.00 H new ATOM 86 N GLY A 7 3.194 0.094 -0.544 1.00 0.00 N ATOM 87 CA GLY A 7 2.604 -0.409 -1.816 1.00 0.00 C ATOM 88 C GLY A 7 2.246 -1.888 -1.660 1.00 0.00 C ATOM 89 O GLY A 7 2.841 -2.749 -2.276 1.00 0.00 O ATOM 0 H GLY A 7 2.520 0.438 0.140 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.714 0.167 -2.070 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.312 -0.279 -2.635 1.00 0.00 H new ATOM 93 N THR A 8 1.278 -2.189 -0.838 1.00 0.00 N ATOM 94 CA THR A 8 0.884 -3.613 -0.642 1.00 0.00 C ATOM 95 C THR A 8 -0.593 -3.695 -0.288 1.00 0.00 C ATOM 96 O THR A 8 -1.167 -2.779 0.267 1.00 0.00 O ATOM 97 CB THR A 8 1.720 -4.226 0.485 1.00 0.00 C ATOM 98 OG1 THR A 8 2.987 -3.587 0.534 1.00 0.00 O ATOM 99 CG2 THR A 8 1.909 -5.722 0.227 1.00 0.00 C ATOM 0 H THR A 8 0.744 -1.511 -0.294 1.00 0.00 H new ATOM 0 HA THR A 8 1.061 -4.165 -1.565 1.00 0.00 H new ATOM 0 HB THR A 8 1.206 -4.087 1.436 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.913 -2.752 1.041 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.504 -6.157 1.030 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.935 -6.211 0.191 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.422 -5.865 -0.724 1.00 0.00 H new ATOM 107 N TRP A 9 -1.216 -4.788 -0.621 1.00 0.00 N ATOM 108 CA TRP A 9 -2.654 -4.938 -0.327 1.00 0.00 C ATOM 109 C TRP A 9 -2.844 -5.401 1.117 1.00 0.00 C ATOM 110 O TRP A 9 -3.526 -4.770 1.899 1.00 0.00 O ATOM 111 CB TRP A 9 -3.257 -5.964 -1.285 1.00 0.00 C ATOM 112 CG TRP A 9 -4.296 -5.295 -2.119 1.00 0.00 C ATOM 113 CD1 TRP A 9 -4.557 -5.577 -3.415 1.00 0.00 C ATOM 114 CD2 TRP A 9 -5.208 -4.233 -1.736 1.00 0.00 C ATOM 115 NE1 TRP A 9 -5.586 -4.758 -3.849 1.00 0.00 N ATOM 116 CE2 TRP A 9 -6.020 -3.910 -2.848 1.00 0.00 C ATOM 117 CE3 TRP A 9 -5.408 -3.530 -0.538 1.00 0.00 C ATOM 118 CZ2 TRP A 9 -7.000 -2.919 -2.772 1.00 0.00 C ATOM 119 CZ3 TRP A 9 -6.391 -2.530 -0.456 1.00 0.00 C ATOM 120 CH2 TRP A 9 -7.187 -2.227 -1.571 1.00 0.00 C ATOM 0 H TRP A 9 -0.783 -5.585 -1.087 1.00 0.00 H new ATOM 0 HA TRP A 9 -3.155 -3.979 -0.457 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -2.480 -6.389 -1.920 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -3.697 -6.789 -0.725 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -4.048 -6.318 -4.013 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -5.976 -4.778 -4.791 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -4.802 -3.759 0.326 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -7.609 -2.688 -3.634 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -6.535 -1.992 0.469 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -7.944 -1.460 -1.502 1.00 0.00 H new ATOM 131 N GLY A 10 -2.244 -6.500 1.475 1.00 0.00 N ATOM 132 CA GLY A 10 -2.387 -7.010 2.868 1.00 0.00 C ATOM 133 C GLY A 10 -1.006 -7.346 3.435 1.00 0.00 C ATOM 134 O GLY A 10 -0.791 -7.090 4.609 1.00 0.00 O ATOM 135 OXT GLY A 10 -0.188 -7.853 2.686 1.00 0.00 O ATOM 0 H GLY A 10 -1.659 -7.069 0.863 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.875 -6.261 3.492 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.021 -7.896 2.878 1.00 0.00 H new TER 139 GLY A 10