USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=5 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= -0.641 K(o=-0.72,f=-6.1!) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= -0.0831 USER MOD Single : A 1 LYS N :NH3+ 143:sc= 0.976 (180deg=-0.283) USER MOD Single : A 1 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0202) 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 68:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.264 2.591 -0.528 1.00 0.00 N ATOM 2 CA LYS A 1 -8.035 1.975 -1.072 1.00 0.00 C ATOM 3 C LYS A 1 -6.962 3.042 -1.210 1.00 0.00 C ATOM 4 O LYS A 1 -7.263 4.111 -1.731 1.00 0.00 O ATOM 5 CB LYS A 1 -8.250 1.254 -2.413 1.00 0.00 C ATOM 6 CG LYS A 1 -9.218 0.058 -2.331 1.00 0.00 C ATOM 7 CD LYS A 1 -8.502 -1.289 -2.533 1.00 0.00 C ATOM 8 CE LYS A 1 -9.465 -2.482 -2.442 1.00 0.00 C ATOM 9 NZ LYS A 1 -10.443 -2.505 -3.558 1.00 0.00 N ATOM 0 H1 LYS A 1 -10.097 2.156 -0.973 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.302 2.440 0.500 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.259 3.612 -0.728 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.721 1.205 -0.367 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.632 1.969 -3.141 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -7.287 0.904 -2.785 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.714 0.061 -1.360 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.995 0.170 -3.087 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.012 -1.295 -3.506 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.720 -1.398 -1.782 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.892 -3.409 -2.445 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -10.001 -2.442 -1.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -11.026 -3.363 -3.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -11.054 -1.666 -3.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -9.935 -2.502 -4.465 1.00 0.00 H new ATOM 25 N THR A 2 -5.738 2.748 -0.764 1.00 0.00 N ATOM 26 CA THR A 2 -4.582 3.655 -0.804 1.00 0.00 C ATOM 27 C THR A 2 -3.321 2.892 -1.220 1.00 0.00 C ATOM 28 O THR A 2 -2.952 1.899 -0.583 1.00 0.00 O ATOM 29 CB THR A 2 -4.361 4.338 0.559 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.563 4.891 1.047 1.00 0.00 O ATOM 31 CG2 THR A 2 -3.357 5.488 0.446 1.00 0.00 C ATOM 0 H THR A 2 -5.514 1.843 -0.351 1.00 0.00 H new ATOM 0 HA THR A 2 -4.790 4.430 -1.542 1.00 0.00 H new ATOM 0 HB THR A 2 -3.987 3.568 1.233 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.399 5.318 1.914 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.222 5.950 1.424 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.401 5.103 0.091 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.732 6.231 -0.258 1.00 0.00 H new ATOM 39 N TRP A 3 -2.666 3.338 -2.300 1.00 0.00 N ATOM 40 CA TRP A 3 -1.381 2.800 -2.747 1.00 0.00 C ATOM 41 C TRP A 3 -0.293 3.055 -1.702 1.00 0.00 C ATOM 42 O TRP A 3 -0.137 4.179 -1.226 1.00 0.00 O ATOM 43 CB TRP A 3 -0.973 3.427 -4.085 1.00 0.00 C ATOM 44 CG TRP A 3 0.358 2.958 -4.596 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.516 3.656 -4.543 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.692 1.682 -5.219 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.535 2.906 -5.100 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.079 1.684 -5.548 1.00 0.00 C ATOM 49 CE3 TRP A 3 -0.043 0.525 -5.547 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.698 0.606 -6.198 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.563 -0.564 -6.201 1.00 0.00 C ATOM 52 CH2 TRP A 3 1.929 -0.521 -6.533 1.00 0.00 C ATOM 0 H TRP A 3 -3.020 4.090 -2.892 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.494 1.724 -2.879 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.737 3.201 -4.829 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.947 4.511 -3.974 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.627 4.647 -4.129 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.504 3.218 -5.171 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.091 0.473 -5.292 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.751 0.642 -6.437 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.023 -1.436 -6.449 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.387 -1.354 -7.045 1.00 0.00 H new ATOM 63 N ASN A 4 0.479 2.017 -1.376 1.00 0.00 N ATOM 64 CA ASN A 4 1.599 2.093 -0.453 1.00 0.00 C ATOM 65 C ASN A 4 2.936 2.027 -1.221 1.00 0.00 C ATOM 66 O ASN A 4 3.417 0.926 -1.514 1.00 0.00 O ATOM 67 CB ASN A 4 1.454 0.984 0.599 1.00 0.00 C ATOM 68 CG ASN A 4 2.607 0.991 1.589 1.00 0.00 C ATOM 69 OD1 ASN A 4 3.451 1.874 1.609 1.00 0.00 O ATOM 70 ND2 ASN A 4 2.701 -0.029 2.418 1.00 0.00 N ATOM 0 H ASN A 4 0.335 1.082 -1.758 1.00 0.00 H new ATOM 0 HA ASN A 4 1.598 3.049 0.071 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.514 1.112 1.135 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.408 0.015 0.102 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.478 -0.081 3.076 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.996 -0.766 2.401 1.00 0.00 H new ATOM 77 N PRO A 5 3.581 3.175 -1.518 1.00 0.00 N ATOM 78 CA PRO A 5 4.860 3.200 -2.225 1.00 0.00 C ATOM 79 C PRO A 5 6.026 2.619 -1.409 1.00 0.00 C ATOM 80 O PRO A 5 7.049 2.285 -2.000 1.00 0.00 O ATOM 81 CB PRO A 5 5.100 4.672 -2.577 1.00 0.00 C ATOM 82 CG PRO A 5 4.375 5.421 -1.462 1.00 0.00 C ATOM 83 CD PRO A 5 3.162 4.533 -1.192 1.00 0.00 C ATOM 0 HA PRO A 5 4.815 2.563 -3.109 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.163 4.913 -2.598 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.697 4.922 -3.558 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.000 5.532 -0.576 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.081 6.424 -1.773 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.849 4.606 -0.151 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.312 4.837 -1.803 1.00 0.00 H new ATOM 91 N ALA A 6 5.886 2.450 -0.083 1.00 0.00 N ATOM 92 CA ALA A 6 6.913 1.820 0.750 1.00 0.00 C ATOM 93 C ALA A 6 7.008 0.298 0.538 1.00 0.00 C ATOM 94 O ALA A 6 8.029 -0.299 0.870 1.00 0.00 O ATOM 95 CB ALA A 6 6.625 2.132 2.224 1.00 0.00 C ATOM 0 H ALA A 6 5.059 2.747 0.436 1.00 0.00 H new ATOM 0 HA ALA A 6 7.877 2.234 0.453 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.386 1.666 2.850 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.640 3.211 2.377 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.644 1.741 2.494 1.00 0.00 H new ATOM 101 N THR A 7 5.957 -0.329 -0.015 1.00 0.00 N ATOM 102 CA THR A 7 5.893 -1.776 -0.284 1.00 0.00 C ATOM 103 C THR A 7 5.596 -2.120 -1.746 1.00 0.00 C ATOM 104 O THR A 7 5.964 -3.198 -2.193 1.00 0.00 O ATOM 105 CB THR A 7 4.844 -2.472 0.596 1.00 0.00 C ATOM 106 OG1 THR A 7 3.578 -1.877 0.421 1.00 0.00 O ATOM 107 CG2 THR A 7 5.182 -2.420 2.086 1.00 0.00 C ATOM 0 H THR A 7 5.110 0.166 -0.294 1.00 0.00 H new ATOM 0 HA THR A 7 6.892 -2.141 -0.045 1.00 0.00 H new ATOM 0 HB THR A 7 4.837 -3.514 0.278 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.921 -2.333 0.987 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.403 -2.929 2.654 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.138 -2.913 2.260 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.246 -1.381 2.408 1.00 0.00 H new ATOM 115 N GLY A 8 4.951 -1.213 -2.498 1.00 0.00 N ATOM 116 CA GLY A 8 4.618 -1.420 -3.905 1.00 0.00 C ATOM 117 C GLY A 8 3.314 -2.194 -4.117 1.00 0.00 C ATOM 118 O GLY A 8 3.225 -2.984 -5.056 1.00 0.00 O ATOM 0 H GLY A 8 4.646 -0.309 -2.137 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.540 -0.451 -4.398 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.433 -1.959 -4.388 1.00 0.00 H new ATOM 122 N LYS A 9 2.310 -1.983 -3.252 1.00 0.00 N ATOM 123 CA LYS A 9 0.981 -2.610 -3.340 1.00 0.00 C ATOM 124 C LYS A 9 -0.135 -1.631 -2.954 1.00 0.00 C ATOM 125 O LYS A 9 0.101 -0.613 -2.302 1.00 0.00 O ATOM 126 CB LYS A 9 0.966 -3.880 -2.460 1.00 0.00 C ATOM 127 CG LYS A 9 1.160 -5.161 -3.291 1.00 0.00 C ATOM 128 CD LYS A 9 1.590 -6.348 -2.413 1.00 0.00 C ATOM 129 CE LYS A 9 1.245 -7.707 -3.040 1.00 0.00 C ATOM 130 NZ LYS A 9 1.953 -7.945 -4.322 1.00 0.00 N ATOM 0 H LYS A 9 2.401 -1.356 -2.452 1.00 0.00 H new ATOM 0 HA LYS A 9 0.787 -2.894 -4.374 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.755 -3.811 -1.711 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.020 -3.937 -1.922 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.230 -5.406 -3.805 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.912 -4.986 -4.060 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.665 -6.295 -2.240 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.106 -6.268 -1.440 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.498 -8.501 -2.337 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.169 -7.762 -3.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.683 -8.876 -4.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.693 -7.205 -5.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.980 -7.921 -4.161 1.00 0.00 H new ATOM 144 N TRP A 10 -1.369 -1.959 -3.350 1.00 0.00 N ATOM 145 CA TRP A 10 -2.579 -1.284 -2.877 1.00 0.00 C ATOM 146 C TRP A 10 -2.985 -1.809 -1.498 1.00 0.00 C ATOM 147 O TRP A 10 -2.964 -3.012 -1.248 1.00 0.00 O ATOM 148 CB TRP A 10 -3.727 -1.464 -3.882 1.00 0.00 C ATOM 149 CG TRP A 10 -3.684 -0.517 -5.042 1.00 0.00 C ATOM 150 CD1 TRP A 10 -3.188 -0.783 -6.271 1.00 0.00 C ATOM 151 CD2 TRP A 10 -4.140 0.871 -5.086 1.00 0.00 C ATOM 152 NE1 TRP A 10 -3.264 0.354 -7.055 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.837 1.406 -6.372 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.774 1.733 -4.164 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -4.124 2.735 -6.720 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -5.089 3.062 -4.509 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.755 3.566 -5.779 1.00 0.00 C ATOM 0 H TRP A 10 -1.556 -2.709 -4.015 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.364 -0.219 -2.789 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.706 -2.486 -4.261 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.675 -1.337 -3.359 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.793 -1.736 -6.591 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.937 0.408 -8.020 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -5.021 1.367 -3.178 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.864 3.114 -7.697 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.590 3.698 -3.794 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.983 4.591 -6.031 1.00 0.00 H new ATOM 168 N THR A 11 -3.410 -0.884 -0.639 1.00 0.00 N ATOM 169 CA THR A 11 -3.990 -1.126 0.688 1.00 0.00 C ATOM 170 C THR A 11 -5.450 -0.666 0.681 1.00 0.00 C ATOM 171 O THR A 11 -5.874 0.032 -0.243 1.00 0.00 O ATOM 172 CB THR A 11 -3.204 -0.389 1.802 1.00 0.00 C ATOM 173 OG1 THR A 11 -2.001 0.197 1.341 1.00 0.00 O ATOM 174 CG2 THR A 11 -2.866 -1.347 2.947 1.00 0.00 C ATOM 0 H THR A 11 -3.358 0.111 -0.859 1.00 0.00 H new ATOM 0 HA THR A 11 -3.931 -2.193 0.903 1.00 0.00 H new ATOM 0 HB THR A 11 -3.860 0.411 2.147 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.210 0.940 0.737 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.314 -0.811 3.719 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.787 -1.747 3.371 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.256 -2.166 2.568 1.00 0.00 H new ATOM 182 N GLU A 12 -6.225 -1.031 1.704 1.00 0.00 N ATOM 183 CA GLU A 12 -7.626 -0.616 1.866 1.00 0.00 C ATOM 184 C GLU A 12 -7.751 0.772 2.514 1.00 0.00 C ATOM 185 O GLU A 12 -8.214 1.684 1.783 1.00 0.00 O ATOM 186 CB GLU A 12 -8.400 -1.727 2.600 1.00 0.00 C ATOM 187 CG GLU A 12 -8.665 -2.885 1.619 1.00 0.00 C ATOM 188 CD GLU A 12 -9.470 -4.029 2.244 1.00 0.00 C ATOM 189 OE1 GLU A 12 -8.830 -4.958 2.786 1.00 0.00 O ATOM 190 OE2 GLU A 12 -10.715 -3.978 2.127 1.00 0.00 O ATOM 191 OXT GLU A 12 -7.343 0.922 3.683 1.00 0.00 O ATOM 0 H GLU A 12 -5.894 -1.633 2.458 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.085 -0.491 0.885 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.827 -2.083 3.456 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -9.342 -1.338 2.986 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.202 -2.502 0.751 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.712 -3.273 1.259 1.00 0.00 H new TER 198 GLU A 12