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= -0.757 K(o=-0.91,f=-4.4!) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= -0.15 USER MOD Single : A 2 THR OG1 : rot 18:sc= 0.224 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 -5.785 2.592 -0.874 1.00 0.00 N ATOM 26 CA THR A 2 -4.718 3.605 -1.018 1.00 0.00 C ATOM 27 C THR A 2 -3.402 2.930 -1.412 1.00 0.00 C ATOM 28 O THR A 2 -3.049 1.904 -0.828 1.00 0.00 O ATOM 29 CB THR A 2 -4.518 4.400 0.289 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.754 4.773 0.854 1.00 0.00 O ATOM 31 CG2 THR A 2 -3.724 5.688 0.060 1.00 0.00 C ATOM 0 HA THR A 2 -5.023 4.300 -1.800 1.00 0.00 H new ATOM 0 HB THR A 2 -3.970 3.736 0.958 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.469 4.226 0.467 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.607 6.216 1.006 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.741 5.443 -0.343 1.00 0.00 H new ATOM 0 HG23 THR A 2 -4.258 6.324 -0.647 1.00 0.00 H new ATOM 39 N TRP A 3 -2.672 3.471 -2.392 1.00 0.00 N ATOM 40 CA TRP A 3 -1.362 2.945 -2.788 1.00 0.00 C ATOM 41 C TRP A 3 -0.323 3.127 -1.670 1.00 0.00 C ATOM 42 O TRP A 3 -0.302 4.162 -1.005 1.00 0.00 O ATOM 43 CB TRP A 3 -0.897 3.648 -4.068 1.00 0.00 C ATOM 44 CG TRP A 3 0.435 3.195 -4.584 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.569 3.931 -4.580 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.793 1.916 -5.188 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.602 3.198 -5.132 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.172 1.956 -5.549 1.00 0.00 C ATOM 49 CE3 TRP A 3 0.085 0.733 -5.485 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.810 0.889 -6.198 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.712 -0.345 -6.138 1.00 0.00 C ATOM 52 CH2 TRP A 3 2.067 -0.263 -6.505 1.00 0.00 C ATOM 0 H TRP A 3 -2.971 4.283 -2.932 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.460 1.875 -2.973 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.645 3.490 -4.845 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.853 4.721 -3.881 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.655 4.939 -4.202 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.561 3.533 -5.220 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.955 0.653 -5.207 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.856 0.952 -6.458 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.149 -1.240 -6.358 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.537 -1.086 -7.023 1.00 0.00 H new ATOM 63 N ASN A 4 0.568 2.144 -1.502 1.00 0.00 N ATOM 64 CA ASN A 4 1.663 2.167 -0.539 1.00 0.00 C ATOM 65 C ASN A 4 3.031 2.085 -1.253 1.00 0.00 C ATOM 66 O ASN A 4 3.542 0.979 -1.473 1.00 0.00 O ATOM 67 CB ASN A 4 1.451 1.046 0.491 1.00 0.00 C ATOM 68 CG ASN A 4 2.584 0.975 1.501 1.00 0.00 C ATOM 69 OD1 ASN A 4 3.395 1.879 1.634 1.00 0.00 O ATOM 70 ND2 ASN A 4 2.696 -0.122 2.224 1.00 0.00 N ATOM 0 H ASN A 4 0.542 1.285 -2.052 1.00 0.00 H new ATOM 0 HA ASN A 4 1.667 3.115 -0.002 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.509 1.209 1.015 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.367 0.090 -0.026 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.459 -0.216 2.894 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.019 -0.877 2.113 1.00 0.00 H new ATOM 77 N PRO A 5 3.663 3.234 -1.579 1.00 0.00 N ATOM 78 CA PRO A 5 4.997 3.282 -2.180 1.00 0.00 C ATOM 79 C PRO A 5 6.091 2.559 -1.380 1.00 0.00 C ATOM 80 O PRO A 5 7.083 2.145 -1.972 1.00 0.00 O ATOM 81 CB PRO A 5 5.354 4.769 -2.311 1.00 0.00 C ATOM 82 CG PRO A 5 4.015 5.495 -2.253 1.00 0.00 C ATOM 83 CD PRO A 5 3.152 4.585 -1.384 1.00 0.00 C ATOM 0 HA PRO A 5 4.959 2.757 -3.134 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.014 5.090 -1.505 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.873 4.971 -3.248 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.116 6.489 -1.816 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.586 5.626 -3.247 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.212 4.876 -0.335 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.103 4.650 -1.673 1.00 0.00 H new ATOM 91 N ALA A 6 5.924 2.387 -0.059 1.00 0.00 N ATOM 92 CA ALA A 6 6.911 1.719 0.792 1.00 0.00 C ATOM 93 C ALA A 6 7.015 0.207 0.525 1.00 0.00 C ATOM 94 O ALA A 6 8.025 -0.403 0.868 1.00 0.00 O ATOM 95 CB ALA A 6 6.551 1.968 2.262 1.00 0.00 C ATOM 0 H ALA A 6 5.098 2.709 0.446 1.00 0.00 H new ATOM 0 HA ALA A 6 7.887 2.142 0.555 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.281 1.474 2.904 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.558 3.039 2.462 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.558 1.567 2.466 1.00 0.00 H new ATOM 101 N THR A 7 5.979 -0.395 -0.078 1.00 0.00 N ATOM 102 CA THR A 7 5.921 -1.834 -0.392 1.00 0.00 C ATOM 103 C THR A 7 5.591 -2.133 -1.855 1.00 0.00 C ATOM 104 O THR A 7 5.906 -3.224 -2.325 1.00 0.00 O ATOM 105 CB THR A 7 4.894 -2.563 0.488 1.00 0.00 C ATOM 106 OG1 THR A 7 3.611 -2.001 0.317 1.00 0.00 O ATOM 107 CG2 THR A 7 5.239 -2.516 1.978 1.00 0.00 C ATOM 0 H THR A 7 5.142 0.112 -0.367 1.00 0.00 H new ATOM 0 HA THR A 7 6.928 -2.199 -0.188 1.00 0.00 H new ATOM 0 HB THR A 7 4.912 -3.604 0.166 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.968 -2.477 0.883 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.475 -3.048 2.545 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.208 -2.988 2.142 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.280 -1.478 2.309 1.00 0.00 H new ATOM 115 N GLY A 8 4.975 -1.192 -2.582 1.00 0.00 N ATOM 116 CA GLY A 8 4.586 -1.379 -3.978 1.00 0.00 C ATOM 117 C GLY A 8 3.267 -2.138 -4.144 1.00 0.00 C ATOM 118 O GLY A 8 3.105 -2.866 -5.122 1.00 0.00 O ATOM 0 H GLY A 8 4.732 -0.273 -2.211 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.498 -0.404 -4.457 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.376 -1.920 -4.499 1.00 0.00 H new ATOM 122 N LYS A 9 2.329 -1.980 -3.199 1.00 0.00 N ATOM 123 CA LYS A 9 0.989 -2.584 -3.241 1.00 0.00 C ATOM 124 C LYS A 9 -0.101 -1.563 -2.901 1.00 0.00 C ATOM 125 O LYS A 9 0.165 -0.500 -2.340 1.00 0.00 O ATOM 126 CB LYS A 9 0.946 -3.801 -2.295 1.00 0.00 C ATOM 127 CG LYS A 9 1.607 -5.038 -2.926 1.00 0.00 C ATOM 128 CD LYS A 9 1.679 -6.214 -1.939 1.00 0.00 C ATOM 129 CE LYS A 9 1.650 -7.572 -2.651 1.00 0.00 C ATOM 130 NZ LYS A 9 0.278 -7.925 -3.094 1.00 0.00 N ATOM 0 H LYS A 9 2.485 -1.415 -2.364 1.00 0.00 H new ATOM 0 HA LYS A 9 0.787 -2.923 -4.257 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.453 -3.554 -1.362 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.090 -4.030 -2.044 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.045 -5.339 -3.810 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.612 -4.782 -3.260 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.592 -6.135 -1.349 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.843 -6.153 -1.243 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.316 -7.546 -3.513 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.027 -8.344 -1.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.294 -8.849 -3.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.352 -7.973 -2.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.071 -7.201 -3.753 1.00 0.00 H new ATOM 144 N TRP A 10 -1.347 -1.911 -3.229 1.00 0.00 N ATOM 145 CA TRP A 10 -2.538 -1.222 -2.738 1.00 0.00 C ATOM 146 C TRP A 10 -2.914 -1.744 -1.348 1.00 0.00 C ATOM 147 O TRP A 10 -2.787 -2.934 -1.069 1.00 0.00 O ATOM 148 CB TRP A 10 -3.692 -1.406 -3.733 1.00 0.00 C ATOM 149 CG TRP A 10 -3.563 -0.566 -4.968 1.00 0.00 C ATOM 150 CD1 TRP A 10 -2.993 -0.942 -6.136 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.975 0.822 -5.155 1.00 0.00 C ATOM 152 NE1 TRP A 10 -2.993 0.126 -7.015 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.575 1.244 -6.456 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.639 1.769 -4.347 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.793 2.550 -6.921 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.887 3.076 -4.810 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.454 3.471 -6.089 1.00 0.00 C ATOM 0 H TRP A 10 -1.558 -2.691 -3.852 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.330 -0.156 -2.650 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.747 -2.455 -4.022 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.631 -1.163 -3.236 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.599 -1.925 -6.349 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.610 0.091 -7.960 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.963 1.487 -3.356 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.458 2.844 -7.905 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.412 3.779 -4.180 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.629 4.480 -6.431 1.00 0.00 H new