USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 104 hydrogens (2 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+ -138:sc= 1.14 (180deg=0.606) 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=-0.063) USER MOD Single : A 8 LYS NZ :NH3+ -145:sc=-0.00814 (180deg=-0.318) 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 -2.339 9.400 1.032 1.00 0.00 N ATOM 2 CA SER A 1 -3.408 8.399 1.075 1.00 0.00 C ATOM 3 C SER A 1 -2.824 7.007 0.833 1.00 0.00 C ATOM 4 O SER A 1 -2.522 6.657 -0.305 1.00 0.00 O ATOM 5 CB SER A 1 -4.470 8.775 0.039 1.00 0.00 C ATOM 6 OG SER A 1 -5.586 7.922 0.135 1.00 0.00 O ATOM 0 H1 SER A 1 -2.479 10.090 1.797 1.00 0.00 H new ATOM 0 H2 SER A 1 -1.419 8.931 1.153 1.00 0.00 H new ATOM 0 H3 SER A 1 -2.360 9.891 0.115 1.00 0.00 H new ATOM 0 HA SER A 1 -3.882 8.378 2.056 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.782 9.808 0.190 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.045 8.714 -0.963 1.00 0.00 H new ATOM 0 HG SER A 1 -6.254 8.180 -0.534 1.00 0.00 H new ATOM 14 N TRP A 2 -2.612 6.208 1.887 1.00 0.00 N ATOM 15 CA TRP A 2 -2.232 4.794 1.745 1.00 0.00 C ATOM 16 C TRP A 2 -3.478 3.902 1.611 1.00 0.00 C ATOM 17 O TRP A 2 -4.433 4.072 2.367 1.00 0.00 O ATOM 18 CB TRP A 2 -1.389 4.336 2.949 1.00 0.00 C ATOM 19 CG TRP A 2 0.009 4.879 3.034 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.429 5.885 3.836 1.00 0.00 C ATOM 21 CD2 TRP A 2 1.206 4.399 2.348 1.00 0.00 C ATOM 22 NE1 TRP A 2 1.796 6.055 3.691 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.333 5.127 2.826 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.452 3.401 1.386 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.643 4.844 2.407 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.757 3.127 0.933 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.852 3.836 1.452 1.00 0.00 C ATOM 0 H TRP A 2 -2.698 6.519 2.855 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.635 4.698 0.838 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.918 4.612 3.861 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.332 3.248 2.931 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.205 6.466 4.489 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.338 6.777 4.166 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.623 2.834 0.987 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.479 5.394 2.814 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.916 2.367 0.182 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.853 3.607 1.117 1.00 0.00 H new ATOM 38 N THR A 3 -3.448 2.926 0.690 1.00 0.00 N ATOM 39 CA THR A 3 -4.451 1.850 0.576 1.00 0.00 C ATOM 40 C THR A 3 -3.787 0.470 0.462 1.00 0.00 C ATOM 41 O THR A 3 -2.601 0.364 0.137 1.00 0.00 O ATOM 42 CB THR A 3 -5.438 2.121 -0.572 1.00 0.00 C ATOM 43 OG1 THR A 3 -6.643 1.459 -0.272 1.00 0.00 O ATOM 44 CG2 THR A 3 -4.991 1.613 -1.945 1.00 0.00 C ATOM 0 H THR A 3 -2.711 2.860 -0.012 1.00 0.00 H new ATOM 0 HA THR A 3 -5.034 1.841 1.497 1.00 0.00 H new ATOM 0 HB THR A 3 -5.524 3.205 -0.641 1.00 0.00 H new ATOM 0 HG1 THR A 3 -7.291 1.618 -0.990 1.00 0.00 H new ATOM 0 HG21 THR A 3 -5.753 1.852 -2.687 1.00 0.00 H new ATOM 0 HG22 THR A 3 -4.052 2.092 -2.222 1.00 0.00 H new ATOM 0 HG23 THR A 3 -4.849 0.533 -1.905 1.00 0.00 H new ATOM 52 N TRP A 4 -4.514 -0.582 0.857 1.00 0.00 N ATOM 53 CA TRP A 4 -3.985 -1.941 0.966 1.00 0.00 C ATOM 54 C TRP A 4 -4.037 -2.733 -0.349 1.00 0.00 C ATOM 55 O TRP A 4 -5.016 -2.714 -1.096 1.00 0.00 O ATOM 56 CB TRP A 4 -4.711 -2.665 2.111 1.00 0.00 C ATOM 57 CG TRP A 4 -4.480 -4.143 2.228 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.261 -5.082 1.648 1.00 0.00 C ATOM 59 CD2 TRP A 4 -3.438 -4.876 2.947 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.797 -6.339 1.972 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.701 -6.272 2.804 1.00 0.00 C ATOM 62 CE3 TRP A 4 -2.308 -4.517 3.718 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.933 -7.256 3.440 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.496 -5.500 4.317 1.00 0.00 C ATOM 65 CH2 TRP A 4 -1.825 -6.863 4.207 1.00 0.00 C ATOM 0 H TRP A 4 -5.499 -0.509 1.113 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.921 -1.871 1.194 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.414 -2.199 3.051 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.782 -2.496 1.996 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.119 -4.878 1.025 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.213 -7.209 1.638 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.064 -3.473 3.850 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -3.189 -8.301 3.342 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.614 -5.205 4.865 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -1.226 -7.606 4.712 1.00 0.00 H new ATOM 76 N GLU A 5 -2.953 -3.464 -0.607 1.00 0.00 N ATOM 77 CA GLU A 5 -2.667 -4.125 -1.860 1.00 0.00 C ATOM 78 C GLU A 5 -1.994 -5.489 -1.563 1.00 0.00 C ATOM 79 O GLU A 5 -0.787 -5.541 -1.341 1.00 0.00 O ATOM 80 CB GLU A 5 -1.805 -3.140 -2.682 1.00 0.00 C ATOM 81 CG GLU A 5 -1.315 -3.641 -4.045 1.00 0.00 C ATOM 82 CD GLU A 5 -0.334 -2.642 -4.666 1.00 0.00 C ATOM 83 OE1 GLU A 5 0.829 -2.622 -4.206 1.00 0.00 O ATOM 84 OE2 GLU A 5 -0.759 -1.909 -5.586 1.00 0.00 O ATOM 0 H GLU A 5 -2.223 -3.612 0.090 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.553 -4.364 -2.448 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.383 -2.229 -2.840 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.935 -2.866 -2.085 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.831 -4.611 -3.929 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.165 -3.787 -4.712 1.00 0.00 H new ATOM 91 N ASN A 6 -2.783 -6.575 -1.474 1.00 0.00 N ATOM 92 CA ASN A 6 -2.378 -7.982 -1.261 1.00 0.00 C ATOM 93 C ASN A 6 -1.084 -8.205 -0.447 1.00 0.00 C ATOM 94 O ASN A 6 -0.108 -8.756 -0.957 1.00 0.00 O ATOM 95 CB ASN A 6 -2.314 -8.720 -2.612 1.00 0.00 C ATOM 96 CG ASN A 6 -3.636 -8.717 -3.352 1.00 0.00 C ATOM 97 OD1 ASN A 6 -4.688 -8.964 -2.785 1.00 0.00 O ATOM 98 ND2 ASN A 6 -3.631 -8.430 -4.637 1.00 0.00 N ATOM 0 H ASN A 6 -3.796 -6.489 -1.555 1.00 0.00 H new ATOM 0 HA ASN A 6 -3.157 -8.404 -0.626 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -1.553 -8.255 -3.238 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.001 -9.750 -2.442 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -4.507 -8.414 -5.159 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -2.751 -8.224 -5.110 1.00 0.00 H new ATOM 105 N GLY A 7 -1.067 -7.787 0.823 1.00 0.00 N ATOM 106 CA GLY A 7 0.080 -7.967 1.717 1.00 0.00 C ATOM 107 C GLY A 7 0.946 -6.719 1.908 1.00 0.00 C ATOM 108 O GLY A 7 1.741 -6.705 2.845 1.00 0.00 O ATOM 0 H GLY A 7 -1.855 -7.311 1.262 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.284 -8.292 2.692 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.705 -8.770 1.326 1.00 0.00 H new ATOM 112 N LYS A 8 0.787 -5.670 1.083 1.00 0.00 N ATOM 113 CA LYS A 8 1.484 -4.387 1.263 1.00 0.00 C ATOM 114 C LYS A 8 0.523 -3.189 1.222 1.00 0.00 C ATOM 115 O LYS A 8 -0.662 -3.330 0.926 1.00 0.00 O ATOM 116 CB LYS A 8 2.675 -4.299 0.280 1.00 0.00 C ATOM 117 CG LYS A 8 2.371 -3.771 -1.140 1.00 0.00 C ATOM 118 CD LYS A 8 2.962 -4.618 -2.282 1.00 0.00 C ATOM 119 CE LYS A 8 2.056 -5.774 -2.722 1.00 0.00 C ATOM 120 NZ LYS A 8 2.069 -6.901 -1.777 1.00 0.00 N ATOM 0 H LYS A 8 0.170 -5.689 0.271 1.00 0.00 H new ATOM 0 HA LYS A 8 1.905 -4.342 2.267 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.436 -3.657 0.725 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.112 -5.293 0.186 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.290 -3.716 -1.269 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.754 -2.754 -1.224 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.155 -3.973 -3.139 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.923 -5.022 -1.964 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.035 -5.408 -2.830 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.374 -6.125 -3.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.984 -7.795 -2.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.962 -6.896 -1.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.271 -6.810 -1.117 1.00 0.00 H new ATOM 134 N TRP A 9 1.036 -1.997 1.526 1.00 0.00 N ATOM 135 CA TRP A 9 0.332 -0.730 1.313 1.00 0.00 C ATOM 136 C TRP A 9 0.945 -0.020 0.100 1.00 0.00 C ATOM 137 O TRP A 9 2.163 -0.034 -0.070 1.00 0.00 O ATOM 138 CB TRP A 9 0.416 0.155 2.569 1.00 0.00 C ATOM 139 CG TRP A 9 -0.239 -0.371 3.815 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.410 -0.997 4.821 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.630 -0.249 4.263 1.00 0.00 C ATOM 142 NE1 TRP A 9 -0.479 -1.308 5.829 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.738 -0.818 5.566 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.799 0.336 3.734 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -2.935 -0.810 6.301 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -4.009 0.350 4.454 1.00 0.00 C ATOM 147 CH2 TRP A 9 -4.077 -0.218 5.738 1.00 0.00 C ATOM 0 H TRP A 9 1.964 -1.881 1.933 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.723 -0.926 1.121 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.469 0.334 2.788 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -0.029 1.122 2.334 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.467 -1.220 4.834 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -0.233 -1.836 6.666 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.765 0.784 2.752 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.976 -1.253 7.285 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.889 0.799 4.018 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -5.005 -0.199 6.290 1.00 0.00 H new ATOM 158 N THR A 10 0.103 0.624 -0.714 1.00 0.00 N ATOM 159 CA THR A 10 0.493 1.535 -1.803 1.00 0.00 C ATOM 160 C THR A 10 -0.139 2.917 -1.597 1.00 0.00 C ATOM 161 O THR A 10 -1.283 3.049 -1.152 1.00 0.00 O ATOM 162 CB THR A 10 0.133 0.927 -3.168 1.00 0.00 C ATOM 163 OG1 THR A 10 0.749 1.666 -4.195 1.00 0.00 O ATOM 164 CG2 THR A 10 -1.370 0.917 -3.446 1.00 0.00 C ATOM 0 H THR A 10 -0.909 0.523 -0.632 1.00 0.00 H new ATOM 0 HA THR A 10 1.575 1.669 -1.786 1.00 0.00 H new ATOM 0 HB THR A 10 0.484 -0.104 -3.141 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.519 1.274 -5.063 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.556 0.475 -4.425 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.878 0.330 -2.681 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.750 1.939 -3.431 1.00 0.00 H new ATOM 172 N TRP A 11 0.645 3.962 -1.854 1.00 0.00 N ATOM 173 CA TRP A 11 0.242 5.362 -1.831 1.00 0.00 C ATOM 174 C TRP A 11 -0.627 5.729 -3.052 1.00 0.00 C ATOM 175 O TRP A 11 -0.115 5.876 -4.160 1.00 0.00 O ATOM 176 CB TRP A 11 1.528 6.191 -1.770 1.00 0.00 C ATOM 177 CG TRP A 11 1.325 7.658 -1.639 1.00 0.00 C ATOM 178 CD1 TRP A 11 1.439 8.567 -2.630 1.00 0.00 C ATOM 179 CD2 TRP A 11 0.997 8.402 -0.436 1.00 0.00 C ATOM 180 NE1 TRP A 11 1.208 9.829 -2.117 1.00 0.00 N ATOM 181 CE2 TRP A 11 0.977 9.790 -0.754 1.00 0.00 C ATOM 182 CE3 TRP A 11 0.723 8.031 0.895 1.00 0.00 C ATOM 183 CZ2 TRP A 11 0.746 10.773 0.220 1.00 0.00 C ATOM 184 CZ3 TRP A 11 0.504 9.006 1.881 1.00 0.00 C ATOM 185 CH2 TRP A 11 0.526 10.376 1.553 1.00 0.00 C ATOM 0 H TRP A 11 1.629 3.846 -2.096 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.384 5.568 -0.963 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.125 5.845 -0.926 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.109 5.999 -2.672 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.674 8.344 -3.660 1.00 0.00 H new ATOM 0 HE1 TRP A 11 1.208 10.683 -2.674 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.681 6.985 1.160 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.737 11.819 -0.049 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.317 8.703 2.901 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.375 11.119 2.322 1.00 0.00 H new ATOM 196 N LYS A 12 -1.944 5.902 -2.859 1.00 0.00 N ATOM 197 CA LYS A 12 -2.937 6.234 -3.900 1.00 0.00 C ATOM 198 C LYS A 12 -3.288 7.729 -3.840 1.00 0.00 C ATOM 199 O LYS A 12 -4.442 8.136 -3.766 1.00 0.00 O ATOM 200 CB LYS A 12 -4.141 5.269 -3.789 1.00 0.00 C ATOM 201 CG LYS A 12 -4.851 4.929 -5.118 1.00 0.00 C ATOM 202 CD LYS A 12 -5.856 5.955 -5.668 1.00 0.00 C ATOM 203 CE LYS A 12 -5.260 6.990 -6.629 1.00 0.00 C ATOM 204 NZ LYS A 12 -6.308 7.904 -7.113 1.00 0.00 N ATOM 0 H LYS A 12 -2.367 5.811 -1.935 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.528 6.082 -4.899 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.798 4.340 -3.334 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.872 5.706 -3.109 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.085 4.768 -5.877 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.375 3.982 -4.987 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.654 5.420 -6.182 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.313 6.480 -4.829 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.479 7.557 -6.123 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.791 6.484 -7.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.889 8.599 -7.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.040 7.360 -7.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.737 8.399 -6.305 1.00 0.00 H new HETATM 218 N NH2 A 13 -2.267 8.575 -3.849 1.00 0.00 N TER 221 NH2 A 13