USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 96 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= 0.359 X(o=0.67,f=0.72) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= 0.315 USER MOD Single : A 1 LYS N :NH3+ -115:sc= 0.109 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 85:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.395 2.621 -1.948 1.00 0.00 N ATOM 2 CA LYS A 1 -8.073 1.986 -1.740 1.00 0.00 C ATOM 3 C LYS A 1 -6.990 3.057 -1.659 1.00 0.00 C ATOM 4 O LYS A 1 -7.208 4.163 -2.148 1.00 0.00 O ATOM 5 CB LYS A 1 -7.718 0.996 -2.862 1.00 0.00 C ATOM 6 CG LYS A 1 -8.588 -0.267 -2.881 1.00 0.00 C ATOM 7 CD LYS A 1 -7.889 -1.346 -3.724 1.00 0.00 C ATOM 8 CE LYS A 1 -8.848 -2.484 -4.082 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.185 -3.483 -4.952 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.999 2.446 -1.119 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.272 3.646 -2.076 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.844 2.218 -2.795 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.128 1.428 -0.805 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.811 1.503 -3.822 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.673 0.703 -2.756 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.748 -0.629 -1.865 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.570 -0.041 -3.298 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.496 -0.899 -4.637 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.038 -1.745 -3.173 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.201 -2.967 -3.171 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.724 -2.080 -4.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.856 -4.244 -5.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.870 -3.024 -5.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.363 -3.883 -4.457 1.00 0.00 H new ATOM 25 N THR A 2 -5.833 2.721 -1.086 1.00 0.00 N ATOM 26 CA THR A 2 -4.694 3.631 -0.908 1.00 0.00 C ATOM 27 C THR A 2 -3.391 2.905 -1.247 1.00 0.00 C ATOM 28 O THR A 2 -3.082 1.869 -0.654 1.00 0.00 O ATOM 29 CB THR A 2 -4.656 4.186 0.528 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.944 4.588 0.941 1.00 0.00 O ATOM 31 CG2 THR A 2 -3.761 5.421 0.624 1.00 0.00 C ATOM 0 H THR A 2 -5.655 1.785 -0.723 1.00 0.00 H new ATOM 0 HA THR A 2 -4.810 4.476 -1.587 1.00 0.00 H new ATOM 0 HB THR A 2 -4.271 3.385 1.159 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.900 4.936 1.856 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.756 5.788 1.650 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.745 5.158 0.328 1.00 0.00 H new ATOM 0 HG23 THR A 2 -4.142 6.199 -0.038 1.00 0.00 H new ATOM 39 N TRP A 3 -2.654 3.403 -2.245 1.00 0.00 N ATOM 40 CA TRP A 3 -1.375 2.833 -2.672 1.00 0.00 C ATOM 41 C TRP A 3 -0.297 3.025 -1.600 1.00 0.00 C ATOM 42 O TRP A 3 -0.164 4.116 -1.046 1.00 0.00 O ATOM 43 CB TRP A 3 -0.931 3.493 -3.983 1.00 0.00 C ATOM 44 CG TRP A 3 0.380 2.994 -4.510 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.555 3.663 -4.470 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.670 1.715 -5.150 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.545 2.895 -5.054 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.050 1.690 -5.507 1.00 0.00 C ATOM 49 CE3 TRP A 3 -0.099 0.579 -5.475 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.630 0.607 -6.184 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.470 -0.518 -6.148 1.00 0.00 C ATOM 52 CH2 TRP A 3 1.828 -0.499 -6.513 1.00 0.00 C ATOM 0 H TRP A 3 -2.933 4.223 -2.784 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.510 1.762 -2.826 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.700 3.328 -4.738 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.862 4.570 -3.829 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.698 4.646 -4.047 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.520 3.183 -5.139 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.144 0.550 -5.203 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.677 0.623 -6.448 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.139 -1.378 -6.385 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.255 -1.335 -7.047 1.00 0.00 H new ATOM 63 N ASN A 4 0.499 1.982 -1.348 1.00 0.00 N ATOM 64 CA ASN A 4 1.627 2.021 -0.429 1.00 0.00 C ATOM 65 C ASN A 4 2.962 2.022 -1.199 1.00 0.00 C ATOM 66 O ASN A 4 3.451 0.944 -1.556 1.00 0.00 O ATOM 67 CB ASN A 4 1.537 0.850 0.560 1.00 0.00 C ATOM 68 CG ASN A 4 2.639 0.953 1.606 1.00 0.00 C ATOM 69 OD1 ASN A 4 3.040 2.032 2.012 1.00 0.00 O ATOM 70 ND2 ASN A 4 3.210 -0.148 2.041 1.00 0.00 N ATOM 0 H ASN A 4 0.370 1.071 -1.789 1.00 0.00 H new ATOM 0 HA ASN A 4 1.589 2.948 0.143 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.562 0.852 1.048 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.623 -0.095 0.024 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.978 -0.094 2.710 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.885 -1.056 1.710 1.00 0.00 H new ATOM 77 N PRO A 5 3.593 3.192 -1.434 1.00 0.00 N ATOM 78 CA PRO A 5 4.864 3.274 -2.154 1.00 0.00 C ATOM 79 C PRO A 5 6.037 2.635 -1.393 1.00 0.00 C ATOM 80 O PRO A 5 7.046 2.318 -2.015 1.00 0.00 O ATOM 81 CB PRO A 5 5.093 4.770 -2.402 1.00 0.00 C ATOM 82 CG PRO A 5 4.366 5.437 -1.237 1.00 0.00 C ATOM 83 CD PRO A 5 3.163 4.522 -1.017 1.00 0.00 C ATOM 0 HA PRO A 5 4.815 2.707 -3.083 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.154 5.018 -2.408 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.686 5.085 -3.363 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.996 5.497 -0.349 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.060 6.455 -1.481 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.857 4.524 0.029 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.305 4.857 -1.601 1.00 0.00 H new ATOM 91 N ALA A 6 5.906 2.399 -0.078 1.00 0.00 N ATOM 92 CA ALA A 6 6.928 1.731 0.727 1.00 0.00 C ATOM 93 C ALA A 6 7.101 0.242 0.373 1.00 0.00 C ATOM 94 O ALA A 6 8.220 -0.263 0.420 1.00 0.00 O ATOM 95 CB ALA A 6 6.569 1.899 2.207 1.00 0.00 C ATOM 0 H ALA A 6 5.080 2.670 0.456 1.00 0.00 H new ATOM 0 HA ALA A 6 7.888 2.199 0.510 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.322 1.406 2.822 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.535 2.960 2.455 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.594 1.451 2.398 1.00 0.00 H new ATOM 101 N THR A 7 6.013 -0.459 0.011 1.00 0.00 N ATOM 102 CA THR A 7 6.041 -1.883 -0.382 1.00 0.00 C ATOM 103 C THR A 7 5.671 -2.126 -1.846 1.00 0.00 C ATOM 104 O THR A 7 5.946 -3.207 -2.358 1.00 0.00 O ATOM 105 CB THR A 7 5.115 -2.747 0.494 1.00 0.00 C ATOM 106 OG1 THR A 7 3.766 -2.329 0.380 1.00 0.00 O ATOM 107 CG2 THR A 7 5.512 -2.740 1.970 1.00 0.00 C ATOM 0 H THR A 7 5.079 -0.051 -0.018 1.00 0.00 H new ATOM 0 HA THR A 7 7.080 -2.177 -0.235 1.00 0.00 H new ATOM 0 HB THR A 7 5.223 -3.765 0.120 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.199 -2.895 0.945 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.822 -3.367 2.535 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.525 -3.128 2.076 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.472 -1.720 2.353 1.00 0.00 H new ATOM 115 N GLY A 8 5.021 -1.165 -2.516 1.00 0.00 N ATOM 116 CA GLY A 8 4.601 -1.284 -3.911 1.00 0.00 C ATOM 117 C GLY A 8 3.316 -2.096 -4.105 1.00 0.00 C ATOM 118 O GLY A 8 3.223 -2.846 -5.074 1.00 0.00 O ATOM 0 H GLY A 8 4.770 -0.271 -2.094 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.454 -0.285 -4.322 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.403 -1.750 -4.483 1.00 0.00 H new ATOM 122 N LYS A 9 2.337 -1.965 -3.193 1.00 0.00 N ATOM 123 CA LYS A 9 1.028 -2.647 -3.239 1.00 0.00 C ATOM 124 C LYS A 9 -0.107 -1.680 -2.874 1.00 0.00 C ATOM 125 O LYS A 9 0.128 -0.633 -2.271 1.00 0.00 O ATOM 126 CB LYS A 9 1.047 -3.887 -2.309 1.00 0.00 C ATOM 127 CG LYS A 9 1.735 -5.099 -2.974 1.00 0.00 C ATOM 128 CD LYS A 9 2.480 -6.051 -2.022 1.00 0.00 C ATOM 129 CE LYS A 9 1.659 -7.257 -1.546 1.00 0.00 C ATOM 130 NZ LYS A 9 0.652 -6.899 -0.520 1.00 0.00 N ATOM 0 H LYS A 9 2.437 -1.362 -2.376 1.00 0.00 H new ATOM 0 HA LYS A 9 0.841 -2.989 -4.257 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.566 -3.638 -1.384 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.025 -4.153 -2.039 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.980 -5.671 -3.512 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.443 -4.729 -3.715 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.377 -6.415 -2.523 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.809 -5.486 -1.150 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.155 -7.708 -2.401 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.333 -8.011 -1.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.128 -7.751 -0.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.131 -6.494 0.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.010 -6.200 -0.913 1.00 0.00 H new ATOM 144 N TRP A 10 -1.344 -2.044 -3.223 1.00 0.00 N ATOM 145 CA TRP A 10 -2.553 -1.345 -2.778 1.00 0.00 C ATOM 146 C TRP A 10 -2.983 -1.789 -1.374 1.00 0.00 C ATOM 147 O TRP A 10 -2.725 -2.919 -0.958 1.00 0.00 O ATOM 148 CB TRP A 10 -3.692 -1.576 -3.785 1.00 0.00 C ATOM 149 CG TRP A 10 -3.600 -0.749 -5.031 1.00 0.00 C ATOM 150 CD1 TRP A 10 -3.148 -1.166 -6.236 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.950 0.659 -5.200 1.00 0.00 C ATOM 152 NE1 TRP A 10 -3.177 -0.110 -7.129 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.661 1.041 -6.542 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.466 1.655 -4.345 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.867 2.347 -7.011 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.702 2.964 -4.809 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.396 3.312 -6.137 1.00 0.00 C ATOM 0 H TRP A 10 -1.536 -2.841 -3.829 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.325 -0.280 -2.728 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.705 -2.630 -4.064 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.642 -1.365 -3.294 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.816 -2.168 -6.465 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.877 -0.174 -8.102 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.684 1.410 -3.316 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.622 2.607 -8.030 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.120 3.704 -4.142 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.567 4.320 -6.485 1.00 0.00 H new ATOM 168 N THR A 11 -3.702 -0.896 -0.690 1.00 0.00 N ATOM 169 CA THR A 11 -4.262 -1.058 0.659 1.00 0.00 C ATOM 170 C THR A 11 -5.713 -0.561 0.696 1.00 0.00 C ATOM 171 O THR A 11 -6.191 0.057 -0.260 1.00 0.00 O ATOM 172 CB THR A 11 -3.440 -0.292 1.729 1.00 0.00 C ATOM 173 OG1 THR A 11 -2.234 0.253 1.229 1.00 0.00 O ATOM 174 CG2 THR A 11 -3.101 -1.202 2.910 1.00 0.00 C ATOM 0 H THR A 11 -3.924 0.017 -1.086 1.00 0.00 H new ATOM 0 HA THR A 11 -4.222 -2.122 0.893 1.00 0.00 H new ATOM 0 HB THR A 11 -4.078 0.533 2.046 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.414 1.126 0.821 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.525 -0.642 3.647 1.00 0.00 H new ATOM 0 HG22 THR A 11 -4.022 -1.563 3.368 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.514 -2.051 2.559 1.00 0.00 H new ATOM 182 N GLU A 12 -6.392 -0.781 1.821 1.00 0.00 N ATOM 183 CA GLU A 12 -7.755 -0.346 2.138 1.00 0.00 C ATOM 184 C GLU A 12 -7.804 0.295 3.529 1.00 0.00 C ATOM 185 O GLU A 12 -8.639 1.210 3.683 1.00 0.00 O ATOM 186 CB GLU A 12 -8.741 -1.521 1.992 1.00 0.00 C ATOM 187 CG GLU A 12 -8.370 -2.793 2.780 1.00 0.00 C ATOM 188 CD GLU A 12 -9.393 -3.910 2.527 1.00 0.00 C ATOM 189 OE1 GLU A 12 -9.321 -4.520 1.439 1.00 0.00 O ATOM 190 OE2 GLU A 12 -10.245 -4.139 3.423 1.00 0.00 O ATOM 191 OXT GLU A 12 -6.963 -0.100 4.371 1.00 0.00 O ATOM 0 H GLU A 12 -5.976 -1.305 2.591 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.063 0.419 1.426 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -9.728 -1.188 2.315 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -8.821 -1.778 0.936 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.376 -3.131 2.487 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.328 -2.567 3.845 1.00 0.00 H new TER 198 GLU A 12