USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 68 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 4 ASN : amide:sc= 0.826 X(o=1.5,f=1.7) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= 0.717 USER MOD Single : A 2 THR OG1 : rot 27:sc= 0.236 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 -5.888 2.737 -1.184 1.00 0.00 N ATOM 26 CA THR A 2 -4.753 3.642 -0.977 1.00 0.00 C ATOM 27 C THR A 2 -3.481 2.913 -1.405 1.00 0.00 C ATOM 28 O THR A 2 -3.268 1.773 -1.000 1.00 0.00 O ATOM 29 CB THR A 2 -4.669 4.054 0.503 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.927 4.511 0.950 1.00 0.00 O ATOM 31 CG2 THR A 2 -3.665 5.187 0.725 1.00 0.00 C ATOM 0 HA THR A 2 -4.877 4.548 -1.570 1.00 0.00 H new ATOM 0 HB THR A 2 -4.348 3.172 1.057 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.635 4.096 0.414 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.637 5.447 1.783 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.675 4.863 0.405 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.967 6.059 0.145 1.00 0.00 H new ATOM 39 N TRP A 3 -2.666 3.518 -2.271 1.00 0.00 N ATOM 40 CA TRP A 3 -1.394 2.925 -2.690 1.00 0.00 C ATOM 41 C TRP A 3 -0.334 3.101 -1.597 1.00 0.00 C ATOM 42 O TRP A 3 -0.282 4.151 -0.956 1.00 0.00 O ATOM 43 CB TRP A 3 -0.942 3.581 -3.999 1.00 0.00 C ATOM 44 CG TRP A 3 0.371 3.091 -4.526 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.518 3.802 -4.545 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.693 1.798 -5.121 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.531 3.039 -5.095 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.071 1.799 -5.485 1.00 0.00 C ATOM 49 CE3 TRP A 3 -0.046 0.632 -5.407 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.682 0.706 -6.117 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.551 -0.469 -6.050 1.00 0.00 C ATOM 52 CH2 TRP A 3 1.910 -0.431 -6.409 1.00 0.00 C ATOM 0 H TRP A 3 -2.865 4.423 -2.698 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.527 1.856 -2.854 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.707 3.413 -4.757 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.877 4.658 -3.846 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.628 4.814 -4.185 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.496 3.353 -5.199 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.088 0.582 -5.128 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.730 0.738 -6.375 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.038 -1.347 -6.269 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.360 -1.276 -6.909 1.00 0.00 H new ATOM 63 N ASN A 4 0.543 2.105 -1.422 1.00 0.00 N ATOM 64 CA ASN A 4 1.653 2.149 -0.475 1.00 0.00 C ATOM 65 C ASN A 4 3.008 2.065 -1.207 1.00 0.00 C ATOM 66 O ASN A 4 3.512 0.956 -1.421 1.00 0.00 O ATOM 67 CB ASN A 4 1.472 1.043 0.576 1.00 0.00 C ATOM 68 CG ASN A 4 2.505 1.178 1.685 1.00 0.00 C ATOM 69 OD1 ASN A 4 2.765 2.258 2.190 1.00 0.00 O ATOM 70 ND2 ASN A 4 3.161 0.110 2.079 1.00 0.00 N ATOM 0 H ASN A 4 0.496 1.232 -1.947 1.00 0.00 H new ATOM 0 HA ASN A 4 1.653 3.106 0.047 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.469 1.097 0.999 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.566 0.066 0.102 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.879 0.189 2.800 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.953 -0.798 1.664 1.00 0.00 H new ATOM 77 N PRO A 5 3.629 3.208 -1.580 1.00 0.00 N ATOM 78 CA PRO A 5 4.930 3.241 -2.256 1.00 0.00 C ATOM 79 C PRO A 5 6.046 2.492 -1.516 1.00 0.00 C ATOM 80 O PRO A 5 6.958 1.980 -2.157 1.00 0.00 O ATOM 81 CB PRO A 5 5.298 4.723 -2.401 1.00 0.00 C ATOM 82 CG PRO A 5 3.969 5.462 -2.291 1.00 0.00 C ATOM 83 CD PRO A 5 3.132 4.563 -1.383 1.00 0.00 C ATOM 0 HA PRO A 5 4.840 2.727 -3.213 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.992 5.037 -1.621 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.783 4.919 -3.357 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.097 6.456 -1.863 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.501 5.593 -3.267 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.229 4.865 -0.340 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.074 4.630 -1.637 1.00 0.00 H new ATOM 91 N ALA A 6 5.966 2.407 -0.180 1.00 0.00 N ATOM 92 CA ALA A 6 6.951 1.734 0.664 1.00 0.00 C ATOM 93 C ALA A 6 7.051 0.220 0.401 1.00 0.00 C ATOM 94 O ALA A 6 8.145 -0.334 0.483 1.00 0.00 O ATOM 95 CB ALA A 6 6.593 2.009 2.128 1.00 0.00 C ATOM 0 H ALA A 6 5.196 2.815 0.351 1.00 0.00 H new ATOM 0 HA ALA A 6 7.935 2.135 0.422 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.316 1.516 2.778 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.613 3.083 2.312 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.595 1.624 2.337 1.00 0.00 H new ATOM 101 N THR A 7 5.931 -0.446 0.075 1.00 0.00 N ATOM 102 CA THR A 7 5.895 -1.886 -0.251 1.00 0.00 C ATOM 103 C THR A 7 5.554 -2.170 -1.715 1.00 0.00 C ATOM 104 O THR A 7 5.761 -3.292 -2.169 1.00 0.00 O ATOM 105 CB THR A 7 4.900 -2.653 0.637 1.00 0.00 C ATOM 106 OG1 THR A 7 3.589 -2.142 0.488 1.00 0.00 O ATOM 107 CG2 THR A 7 5.276 -2.616 2.118 1.00 0.00 C ATOM 0 H THR A 7 5.016 0.002 0.029 1.00 0.00 H new ATOM 0 HA THR A 7 6.910 -2.235 -0.060 1.00 0.00 H new ATOM 0 HB THR A 7 4.940 -3.689 0.301 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.974 -2.646 1.061 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.538 -3.173 2.695 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.259 -3.066 2.255 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.299 -1.582 2.462 1.00 0.00 H new ATOM 115 N GLY A 8 5.014 -1.191 -2.452 1.00 0.00 N ATOM 116 CA GLY A 8 4.648 -1.339 -3.859 1.00 0.00 C ATOM 117 C GLY A 8 3.358 -2.134 -4.075 1.00 0.00 C ATOM 118 O GLY A 8 3.282 -2.914 -5.023 1.00 0.00 O ATOM 0 H GLY A 8 4.818 -0.262 -2.079 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.534 -0.350 -4.302 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.463 -1.833 -4.388 1.00 0.00 H new ATOM 122 N LYS A 9 2.351 -1.949 -3.206 1.00 0.00 N ATOM 123 CA LYS A 9 1.024 -2.585 -3.293 1.00 0.00 C ATOM 124 C LYS A 9 -0.089 -1.607 -2.897 1.00 0.00 C ATOM 125 O LYS A 9 0.162 -0.578 -2.269 1.00 0.00 O ATOM 126 CB LYS A 9 1.003 -3.868 -2.428 1.00 0.00 C ATOM 127 CG LYS A 9 1.360 -5.121 -3.251 1.00 0.00 C ATOM 128 CD LYS A 9 1.920 -6.258 -2.385 1.00 0.00 C ATOM 129 CE LYS A 9 2.373 -7.445 -3.248 1.00 0.00 C ATOM 130 NZ LYS A 9 1.234 -8.269 -3.721 1.00 0.00 N ATOM 0 H LYS A 9 2.440 -1.333 -2.398 1.00 0.00 H new ATOM 0 HA LYS A 9 0.834 -2.869 -4.328 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.708 -3.762 -1.604 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.014 -3.993 -1.987 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.471 -5.472 -3.774 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.093 -4.854 -4.012 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.762 -5.890 -1.798 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.159 -6.589 -1.678 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.931 -7.073 -4.108 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.055 -8.070 -2.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.592 -9.057 -4.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.716 -8.647 -2.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.595 -7.682 -4.294 1.00 0.00 H new ATOM 144 N TRP A 10 -1.327 -1.951 -3.264 1.00 0.00 N ATOM 145 CA TRP A 10 -2.542 -1.280 -2.798 1.00 0.00 C ATOM 146 C TRP A 10 -2.954 -1.784 -1.410 1.00 0.00 C ATOM 147 O TRP A 10 -2.632 -2.904 -1.016 1.00 0.00 O ATOM 148 CB TRP A 10 -3.672 -1.502 -3.815 1.00 0.00 C ATOM 149 CG TRP A 10 -3.566 -0.655 -5.046 1.00 0.00 C ATOM 150 CD1 TRP A 10 -3.074 -1.037 -6.246 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.937 0.749 -5.196 1.00 0.00 C ATOM 152 NE1 TRP A 10 -3.088 0.040 -7.114 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.606 1.170 -6.516 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.509 1.709 -4.339 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.815 2.485 -6.958 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.746 3.028 -4.775 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.392 3.418 -6.079 1.00 0.00 C ATOM 0 H TRP A 10 -1.515 -2.720 -3.907 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.342 -0.212 -2.712 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.680 -2.551 -4.109 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.627 -1.300 -3.330 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.724 -2.029 -6.489 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.756 0.003 -8.078 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.771 1.429 -3.329 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.536 2.777 -7.960 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.201 3.742 -4.105 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.563 4.433 -6.405 1.00 0.00 H new