USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 102 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 Single : A 1 SER N :NH3+ 168:sc= 1.88 (180deg=1.47) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -5.216 6.217 2.918 1.00 0.00 N ATOM 2 CA SER A 1 -5.569 5.224 1.868 1.00 0.00 C ATOM 3 C SER A 1 -4.531 4.111 1.792 1.00 0.00 C ATOM 4 O SER A 1 -3.507 4.153 2.473 1.00 0.00 O ATOM 5 CB SER A 1 -5.668 5.948 0.524 1.00 0.00 C ATOM 6 OG SER A 1 -6.981 6.430 0.299 1.00 0.00 O ATOM 0 H1 SER A 1 -5.817 7.060 2.815 1.00 0.00 H new ATOM 0 H2 SER A 1 -5.367 5.797 3.858 1.00 0.00 H new ATOM 0 H3 SER A 1 -4.217 6.489 2.817 1.00 0.00 H new ATOM 0 HA SER A 1 -6.525 4.764 2.117 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.964 6.780 0.503 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.384 5.269 -0.280 1.00 0.00 H new ATOM 0 HG SER A 1 -7.017 6.890 -0.566 1.00 0.00 H new ATOM 14 N TRP A 2 -4.808 3.115 0.960 1.00 0.00 N ATOM 15 CA TRP A 2 -3.907 1.982 0.793 1.00 0.00 C ATOM 16 C TRP A 2 -3.223 2.019 -0.568 1.00 0.00 C ATOM 17 O TRP A 2 -3.876 2.170 -1.600 1.00 0.00 O ATOM 18 CB TRP A 2 -4.681 0.676 0.950 1.00 0.00 C ATOM 19 CG TRP A 2 -5.007 0.376 2.376 1.00 0.00 C ATOM 20 CD1 TRP A 2 -6.243 0.285 2.947 1.00 0.00 C ATOM 21 CD2 TRP A 2 -4.064 0.147 3.416 1.00 0.00 C ATOM 22 NE1 TRP A 2 -6.120 -0.003 4.286 1.00 0.00 N ATOM 23 CE2 TRP A 2 -4.787 -0.090 4.598 1.00 0.00 C ATOM 24 CE3 TRP A 2 -2.674 0.116 3.455 1.00 0.00 C ATOM 25 CZ2 TRP A 2 -4.157 -0.355 5.811 1.00 0.00 C ATOM 26 CZ3 TRP A 2 -2.048 -0.144 4.652 1.00 0.00 C ATOM 27 CH2 TRP A 2 -2.787 -0.377 5.820 1.00 0.00 C ATOM 0 H TRP A 2 -5.652 3.069 0.389 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.137 2.043 1.562 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.604 0.732 0.373 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.094 -0.143 0.534 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -7.179 0.419 2.425 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.893 -0.131 4.940 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -2.096 0.293 2.560 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.726 -0.536 6.711 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.969 -0.169 4.692 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.267 -0.578 6.745 1.00 0.00 H new ATOM 38 N THR A 3 -1.906 1.866 -0.559 1.00 0.00 N ATOM 39 CA THR A 3 -1.126 1.864 -1.788 1.00 0.00 C ATOM 40 C THR A 3 -0.473 0.503 -1.985 1.00 0.00 C ATOM 41 O THR A 3 0.171 -0.022 -1.078 1.00 0.00 O ATOM 42 CB THR A 3 -0.059 2.960 -1.746 1.00 0.00 C ATOM 43 OG1 THR A 3 0.809 2.856 -2.860 1.00 0.00 O ATOM 44 CG2 THR A 3 0.791 2.920 -0.495 1.00 0.00 C ATOM 0 H THR A 3 -1.354 1.741 0.290 1.00 0.00 H new ATOM 0 HA THR A 3 -1.793 2.063 -2.627 1.00 0.00 H new ATOM 0 HB THR A 3 -0.609 3.901 -1.761 1.00 0.00 H new ATOM 0 HG1 THR A 3 1.483 3.566 -2.817 1.00 0.00 H new ATOM 0 HG21 THR A 3 1.527 3.723 -0.529 1.00 0.00 H new ATOM 0 HG22 THR A 3 0.155 3.047 0.381 1.00 0.00 H new ATOM 0 HG23 THR A 3 1.304 1.960 -0.434 1.00 0.00 H new ATOM 52 N TRP A 4 -0.650 -0.072 -3.166 1.00 0.00 N ATOM 53 CA TRP A 4 -0.086 -1.375 -3.465 1.00 0.00 C ATOM 54 C TRP A 4 1.193 -1.216 -4.282 1.00 0.00 C ATOM 55 O TRP A 4 1.208 -0.518 -5.296 1.00 0.00 O ATOM 56 CB TRP A 4 -1.145 -2.186 -4.214 1.00 0.00 C ATOM 57 CG TRP A 4 -0.637 -3.400 -4.915 1.00 0.00 C ATOM 58 CD1 TRP A 4 -0.157 -3.464 -6.186 1.00 0.00 C ATOM 59 CD2 TRP A 4 -0.587 -4.728 -4.393 1.00 0.00 C ATOM 60 NE1 TRP A 4 0.188 -4.759 -6.494 1.00 0.00 N ATOM 61 CE2 TRP A 4 -0.066 -5.554 -5.405 1.00 0.00 C ATOM 62 CE3 TRP A 4 -0.931 -5.298 -3.165 1.00 0.00 C ATOM 63 CZ2 TRP A 4 0.115 -6.923 -5.226 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -0.749 -6.654 -2.986 1.00 0.00 C ATOM 65 CH2 TRP A 4 -0.230 -7.455 -4.011 1.00 0.00 C ATOM 0 H TRP A 4 -1.180 0.345 -3.931 1.00 0.00 H new ATOM 0 HA TRP A 4 0.185 -1.902 -2.550 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.915 -2.491 -3.505 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.625 -1.537 -4.947 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -0.061 -2.622 -6.855 1.00 0.00 H new ATOM 0 HE1 TRP A 4 0.570 -5.076 -7.385 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.332 -4.688 -2.369 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.513 -7.543 -6.016 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -1.011 -7.105 -2.040 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.099 -8.513 -3.840 1.00 0.00 H new ATOM 76 N GLU A 5 2.272 -1.850 -3.825 1.00 0.00 N ATOM 77 CA GLU A 5 3.553 -1.748 -4.514 1.00 0.00 C ATOM 78 C GLU A 5 4.321 -3.068 -4.519 1.00 0.00 C ATOM 79 O GLU A 5 4.683 -3.596 -3.468 1.00 0.00 O ATOM 80 CB GLU A 5 4.410 -0.658 -3.868 1.00 0.00 C ATOM 81 CG GLU A 5 5.273 0.103 -4.860 1.00 0.00 C ATOM 82 CD GLU A 5 5.713 1.455 -4.332 1.00 0.00 C ATOM 83 OE1 GLU A 5 5.759 2.417 -5.128 1.00 0.00 O ATOM 84 OE2 GLU A 5 6.012 1.551 -3.123 1.00 0.00 O1- ATOM 0 H GLU A 5 2.283 -2.434 -2.989 1.00 0.00 H new ATOM 0 HA GLU A 5 3.338 -1.490 -5.551 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.758 0.046 -3.351 1.00 0.00 H new ATOM 0 HB3 GLU A 5 5.052 -1.112 -3.113 1.00 0.00 H new ATOM 0 HG2 GLU A 5 6.153 -0.493 -5.102 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.717 0.242 -5.787 1.00 0.00 H new ATOM 91 N ASN A 6 4.596 -3.571 -5.717 1.00 0.00 N ATOM 92 CA ASN A 6 5.359 -4.805 -5.892 1.00 0.00 C ATOM 93 C ASN A 6 4.904 -5.927 -4.957 1.00 0.00 C ATOM 94 O ASN A 6 5.726 -6.718 -4.493 1.00 0.00 O ATOM 95 CB ASN A 6 6.848 -4.531 -5.679 1.00 0.00 C ATOM 96 CG ASN A 6 7.723 -5.333 -6.622 1.00 0.00 C ATOM 97 OD1 ASN A 6 8.363 -6.304 -6.219 1.00 0.00 O ATOM 98 ND2 ASN A 6 7.754 -4.929 -7.887 1.00 0.00 N ATOM 0 H ASN A 6 4.299 -3.139 -6.592 1.00 0.00 H new ATOM 0 HA ASN A 6 5.178 -5.145 -6.912 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.043 -3.468 -5.822 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.115 -4.769 -4.649 1.00 0.00 H new ATOM 0 HD21 ASN A 6 8.325 -5.429 -8.568 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.207 -4.118 -8.177 1.00 0.00 H new ATOM 105 N GLY A 7 3.604 -6.017 -4.700 1.00 0.00 N ATOM 106 CA GLY A 7 3.108 -7.081 -3.844 1.00 0.00 C ATOM 107 C GLY A 7 2.949 -6.687 -2.386 1.00 0.00 C ATOM 108 O GLY A 7 2.920 -7.556 -1.515 1.00 0.00 O ATOM 0 H GLY A 7 2.892 -5.383 -5.063 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.144 -7.418 -4.224 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.789 -7.929 -3.907 1.00 0.00 H new ATOM 112 N LYS A 8 2.853 -5.391 -2.102 1.00 0.00 N ATOM 113 CA LYS A 8 2.707 -4.947 -0.718 1.00 0.00 C ATOM 114 C LYS A 8 1.778 -3.742 -0.584 1.00 0.00 C ATOM 115 O LYS A 8 1.919 -2.747 -1.296 1.00 0.00 O ATOM 116 CB LYS A 8 4.079 -4.615 -0.126 1.00 0.00 C ATOM 117 CG LYS A 8 4.369 -5.340 1.177 1.00 0.00 C ATOM 118 CD LYS A 8 3.508 -4.811 2.313 1.00 0.00 C ATOM 119 CE LYS A 8 3.612 -5.692 3.547 1.00 0.00 C ATOM 120 NZ LYS A 8 4.882 -5.461 4.289 1.00 0.00 N1+ ATOM 0 H LYS A 8 2.873 -4.643 -2.795 1.00 0.00 H new ATOM 0 HA LYS A 8 2.253 -5.769 -0.164 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.850 -4.869 -0.853 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.142 -3.540 0.044 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.188 -6.407 1.049 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.422 -5.224 1.433 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.816 -3.796 2.562 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.469 -4.758 1.989 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.766 -5.496 4.206 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.550 -6.739 3.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.914 -6.081 5.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.690 -5.673 3.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.930 -4.468 4.593 1.00 0.00 H new ATOM 134 N TRP A 9 0.839 -3.841 0.356 1.00 0.00 N ATOM 135 CA TRP A 9 -0.113 -2.766 0.626 1.00 0.00 C ATOM 136 C TRP A 9 0.434 -1.845 1.716 1.00 0.00 C ATOM 137 O TRP A 9 0.810 -2.306 2.793 1.00 0.00 O ATOM 138 CB TRP A 9 -1.455 -3.355 1.071 1.00 0.00 C ATOM 139 CG TRP A 9 -2.358 -3.729 -0.056 1.00 0.00 C ATOM 140 CD1 TRP A 9 -2.752 -4.984 -0.369 1.00 0.00 C ATOM 141 CD2 TRP A 9 -2.991 -2.855 -1.002 1.00 0.00 C ATOM 142 NE1 TRP A 9 -3.579 -4.966 -1.466 1.00 0.00 N ATOM 143 CE2 TRP A 9 -3.743 -3.668 -1.872 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.994 -1.471 -1.203 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -4.488 -3.143 -2.926 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.735 -0.952 -2.249 1.00 0.00 C ATOM 147 CH2 TRP A 9 -4.472 -1.786 -3.099 1.00 0.00 C ATOM 0 H TRP A 9 0.717 -4.663 0.948 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.262 -2.189 -0.287 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -1.268 -4.239 1.681 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -1.965 -2.631 1.706 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -2.458 -5.874 0.167 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -4.001 -5.784 -1.905 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.428 -0.820 -0.553 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -5.057 -3.784 -3.583 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -3.745 0.115 -2.413 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -5.039 -1.349 -3.908 1.00 0.00 H new ATOM 158 N THR A 10 0.484 -0.546 1.433 1.00 0.00 N ATOM 159 CA THR A 10 0.996 0.423 2.399 1.00 0.00 C ATOM 160 C THR A 10 0.011 1.570 2.606 1.00 0.00 C ATOM 161 O THR A 10 -0.672 1.989 1.674 1.00 0.00 O ATOM 162 CB THR A 10 2.344 0.974 1.932 1.00 0.00 C ATOM 163 OG1 THR A 10 2.975 0.068 1.044 1.00 0.00 O ATOM 164 CG2 THR A 10 3.306 1.248 3.068 1.00 0.00 C ATOM 0 H THR A 10 0.178 -0.141 0.548 1.00 0.00 H new ATOM 0 HA THR A 10 1.127 -0.091 3.351 1.00 0.00 H new ATOM 0 HB THR A 10 2.114 1.918 1.437 1.00 0.00 H new ATOM 0 HG1 THR A 10 3.835 0.439 0.755 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.242 1.637 2.667 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.869 1.982 3.746 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.501 0.323 3.611 1.00 0.00 H new ATOM 172 N TRP A 11 -0.054 2.076 3.834 1.00 0.00 N ATOM 173 CA TRP A 11 -0.955 3.176 4.159 1.00 0.00 C ATOM 174 C TRP A 11 -0.254 4.519 3.989 1.00 0.00 C ATOM 175 O TRP A 11 0.562 4.915 4.822 1.00 0.00 O ATOM 176 CB TRP A 11 -1.473 3.035 5.591 1.00 0.00 C ATOM 177 CG TRP A 11 -2.456 4.099 5.975 1.00 0.00 C ATOM 178 CD1 TRP A 11 -2.203 5.221 6.709 1.00 0.00 C ATOM 179 CD2 TRP A 11 -3.850 4.140 5.646 1.00 0.00 C ATOM 180 NE1 TRP A 11 -3.353 5.958 6.857 1.00 0.00 N ATOM 181 CE2 TRP A 11 -4.378 5.315 6.214 1.00 0.00 C ATOM 182 CE3 TRP A 11 -4.705 3.298 4.926 1.00 0.00 C ATOM 183 CZ2 TRP A 11 -5.719 5.669 6.084 1.00 0.00 C ATOM 184 CZ3 TRP A 11 -6.035 3.651 4.798 1.00 0.00 C ATOM 185 CH2 TRP A 11 -6.531 4.827 5.375 1.00 0.00 C ATOM 0 H TRP A 11 0.506 1.742 4.619 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.799 3.136 3.471 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -1.943 2.058 5.705 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.629 3.065 6.280 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.239 5.491 7.115 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -3.431 6.840 7.363 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -4.332 2.389 4.478 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -6.104 6.576 6.527 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -6.703 3.009 4.244 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -7.576 5.074 5.258 1.00 0.00 H new ATOM 196 N LYS A 12 -0.576 5.216 2.904 1.00 0.00 N ATOM 197 CA LYS A 12 0.025 6.515 2.625 1.00 0.00 C ATOM 198 C LYS A 12 -0.580 7.137 1.371 1.00 0.00 C ATOM 199 O LYS A 12 -0.721 8.357 1.278 1.00 0.00 O ATOM 200 CB LYS A 12 1.539 6.373 2.460 1.00 0.00 C ATOM 201 CG LYS A 12 2.324 7.558 3.000 1.00 0.00 C ATOM 202 CD LYS A 12 2.331 8.716 2.016 1.00 0.00 C ATOM 203 CE LYS A 12 3.632 8.772 1.231 1.00 0.00 C ATOM 204 NZ LYS A 12 4.693 9.515 1.967 1.00 0.00 N1+ ATOM 0 H LYS A 12 -1.249 4.903 2.204 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.182 7.173 3.469 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.868 5.467 2.969 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.770 6.246 1.402 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.889 7.884 3.944 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.349 7.252 3.210 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.493 8.614 1.327 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.189 9.653 2.554 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.975 7.758 1.024 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.455 9.251 0.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.564 9.531 1.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.376 10.490 2.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.881 9.044 2.875 1.00 0.00 H new HETATM 218 N NH2 A 13 -0.821 6.321 0.352 1.00 0.00 N TER 219 NH2 A 13