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+ 159:sc= 1.24 (180deg=1.07) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot -120:sc= -0.0696 USER MOD Single : A 6 ASN : amide:sc= -0.132 X(o=-0.13,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 136:sc= 0.0659 (180deg=-0.208) USER MOD Single : A 10 THR OG1 : rot -170:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.424 8.952 -0.072 1.00 0.00 N ATOM 2 CA SER A 1 -3.089 8.094 0.925 1.00 0.00 C ATOM 3 C SER A 1 -2.622 6.649 0.793 1.00 0.00 C ATOM 4 O SER A 1 -2.506 6.110 -0.311 1.00 0.00 O ATOM 5 CB SER A 1 -4.615 8.194 0.840 1.00 0.00 C ATOM 6 OG SER A 1 -5.098 7.751 -0.412 1.00 0.00 O ATOM 0 H1 SER A 1 -2.984 9.817 -0.215 1.00 0.00 H new ATOM 0 H2 SER A 1 -1.474 9.207 0.267 1.00 0.00 H new ATOM 0 H3 SER A 1 -2.344 8.439 -0.973 1.00 0.00 H new ATOM 0 HA SER A 1 -2.801 8.456 1.912 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.064 7.598 1.635 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.922 9.227 1.004 1.00 0.00 H new ATOM 0 HG SER A 1 -6.075 7.827 -0.431 1.00 0.00 H new ATOM 14 N TRP A 2 -2.298 6.028 1.932 1.00 0.00 N ATOM 15 CA TRP A 2 -1.962 4.608 2.001 1.00 0.00 C ATOM 16 C TRP A 2 -3.216 3.728 1.923 1.00 0.00 C ATOM 17 O TRP A 2 -4.128 3.862 2.729 1.00 0.00 O ATOM 18 CB TRP A 2 -1.134 4.315 3.263 1.00 0.00 C ATOM 19 CG TRP A 2 0.276 4.829 3.215 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.792 5.815 3.980 1.00 0.00 C ATOM 21 CD2 TRP A 2 1.384 4.356 2.385 1.00 0.00 C ATOM 22 NE1 TRP A 2 2.124 5.998 3.670 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.559 5.066 2.749 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.514 3.389 1.366 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.818 4.773 2.196 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.766 3.080 0.809 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.920 3.756 1.233 1.00 0.00 C ATOM 0 H TRP A 2 -2.262 6.502 2.835 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.351 4.359 1.133 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.639 4.754 4.124 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.109 3.237 3.424 1.00 0.00 H new ATOM 0 HD1 TRP A 2 0.244 6.376 4.723 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.712 6.729 4.070 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.634 2.876 1.007 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.694 5.322 2.507 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.841 2.316 0.049 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.883 3.495 0.820 1.00 0.00 H new ATOM 38 N THR A 3 -3.235 2.816 0.942 1.00 0.00 N ATOM 39 CA THR A 3 -4.345 1.902 0.610 1.00 0.00 C ATOM 40 C THR A 3 -3.800 0.474 0.471 1.00 0.00 C ATOM 41 O THR A 3 -2.616 0.298 0.186 1.00 0.00 O ATOM 42 CB THR A 3 -5.044 2.383 -0.679 1.00 0.00 C ATOM 43 OG1 THR A 3 -5.224 3.782 -0.633 1.00 0.00 O ATOM 44 CG2 THR A 3 -6.429 1.765 -0.869 1.00 0.00 C ATOM 0 H THR A 3 -2.435 2.686 0.323 1.00 0.00 H new ATOM 0 HA THR A 3 -5.089 1.901 1.407 1.00 0.00 H new ATOM 0 HB THR A 3 -4.400 2.078 -1.504 1.00 0.00 H new ATOM 0 HG1 THR A 3 -6.180 3.991 -0.692 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.871 2.140 -1.792 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.339 0.680 -0.925 1.00 0.00 H new ATOM 0 HG23 THR A 3 -7.066 2.033 -0.026 1.00 0.00 H new ATOM 52 N TRP A 4 -4.596 -0.555 0.767 1.00 0.00 N ATOM 53 CA TRP A 4 -4.117 -1.936 0.881 1.00 0.00 C ATOM 54 C TRP A 4 -4.434 -2.790 -0.351 1.00 0.00 C ATOM 55 O TRP A 4 -5.579 -2.888 -0.786 1.00 0.00 O ATOM 56 CB TRP A 4 -4.695 -2.555 2.155 1.00 0.00 C ATOM 57 CG TRP A 4 -4.465 -4.025 2.324 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.293 -4.999 1.884 1.00 0.00 C ATOM 59 CD2 TRP A 4 -3.357 -4.706 2.983 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.789 -6.233 2.247 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.604 -6.108 2.939 1.00 0.00 C ATOM 62 CE3 TRP A 4 -2.170 -4.281 3.612 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.741 -7.035 3.538 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.305 -5.197 4.238 1.00 0.00 C ATOM 65 CH2 TRP A 4 -1.596 -6.572 4.211 1.00 0.00 C ATOM 0 H TRP A 4 -5.597 -0.454 0.936 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.029 -1.912 0.940 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.268 -2.038 3.014 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.769 -2.369 2.172 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.208 -4.837 1.333 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.237 -7.123 2.030 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.919 -3.231 3.614 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.952 -8.093 3.484 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.416 -4.843 4.740 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.941 -7.273 4.707 1.00 0.00 H new ATOM 76 N GLU A 5 -3.394 -3.432 -0.887 1.00 0.00 N ATOM 77 CA GLU A 5 -3.437 -4.222 -2.107 1.00 0.00 C ATOM 78 C GLU A 5 -2.730 -5.568 -1.851 1.00 0.00 C ATOM 79 O GLU A 5 -1.505 -5.616 -1.717 1.00 0.00 O ATOM 80 CB GLU A 5 -2.781 -3.353 -3.191 1.00 0.00 C ATOM 81 CG GLU A 5 -2.960 -3.840 -4.633 1.00 0.00 C ATOM 82 CD GLU A 5 -1.606 -3.957 -5.334 1.00 0.00 C ATOM 83 OE1 GLU A 5 -0.960 -5.012 -5.154 1.00 0.00 O ATOM 84 OE2 GLU A 5 -1.232 -2.983 -6.023 1.00 0.00 O ATOM 0 H GLU A 5 -2.467 -3.412 -0.463 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.443 -4.481 -2.436 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.185 -2.344 -3.115 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.714 -3.286 -2.980 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.462 -4.808 -4.636 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.600 -3.147 -5.180 1.00 0.00 H new ATOM 91 N ASN A 6 -3.513 -6.650 -1.695 1.00 0.00 N ATOM 92 CA ASN A 6 -3.088 -8.044 -1.480 1.00 0.00 C ATOM 93 C ASN A 6 -1.732 -8.230 -0.746 1.00 0.00 C ATOM 94 O ASN A 6 -0.798 -8.798 -1.308 1.00 0.00 O ATOM 95 CB ASN A 6 -3.213 -8.832 -2.810 1.00 0.00 C ATOM 96 CG ASN A 6 -2.447 -8.295 -4.022 1.00 0.00 C ATOM 97 OD1 ASN A 6 -2.904 -8.415 -5.146 1.00 0.00 O ATOM 98 ND2 ASN A 6 -1.286 -7.699 -3.859 1.00 0.00 N ATOM 0 H ASN A 6 -4.529 -6.568 -1.717 1.00 0.00 H new ATOM 0 HA ASN A 6 -3.776 -8.479 -0.755 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.882 -9.854 -2.628 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -4.269 -8.882 -3.074 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.778 -7.343 -4.668 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.894 -7.593 -2.923 1.00 0.00 H new ATOM 105 N GLY A 7 -1.614 -7.763 0.507 1.00 0.00 N ATOM 106 CA GLY A 7 -0.400 -7.934 1.320 1.00 0.00 C ATOM 107 C GLY A 7 0.542 -6.720 1.413 1.00 0.00 C ATOM 108 O GLY A 7 1.497 -6.791 2.185 1.00 0.00 O ATOM 0 H GLY A 7 -2.359 -7.256 0.985 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.702 -8.209 2.330 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.165 -8.774 0.916 1.00 0.00 H new ATOM 112 N LYS A 8 0.328 -5.627 0.653 1.00 0.00 N ATOM 113 CA LYS A 8 1.214 -4.440 0.634 1.00 0.00 C ATOM 114 C LYS A 8 0.408 -3.126 0.687 1.00 0.00 C ATOM 115 O LYS A 8 -0.700 -3.038 0.148 1.00 0.00 O ATOM 116 CB LYS A 8 2.104 -4.550 -0.629 1.00 0.00 C ATOM 117 CG LYS A 8 3.216 -3.496 -0.814 1.00 0.00 C ATOM 118 CD LYS A 8 4.602 -3.778 -0.200 1.00 0.00 C ATOM 119 CE LYS A 8 4.648 -4.157 1.286 1.00 0.00 C ATOM 120 NZ LYS A 8 4.439 -5.600 1.506 1.00 0.00 N ATOM 0 H LYS A 8 -0.473 -5.540 0.027 1.00 0.00 H new ATOM 0 HA LYS A 8 1.845 -4.416 1.522 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.572 -5.535 -0.626 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.454 -4.509 -1.503 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.352 -3.341 -1.884 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.854 -2.555 -0.399 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.065 -4.584 -0.769 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.221 -2.892 -0.342 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.612 -3.865 1.703 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.884 -3.596 1.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.125 -5.947 2.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.474 -5.761 1.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.570 -6.110 0.609 1.00 0.00 H new ATOM 134 N TRP A 9 0.967 -2.084 1.323 1.00 0.00 N ATOM 135 CA TRP A 9 0.406 -0.726 1.283 1.00 0.00 C ATOM 136 C TRP A 9 0.851 0.016 0.008 1.00 0.00 C ATOM 137 O TRP A 9 1.990 -0.082 -0.437 1.00 0.00 O ATOM 138 CB TRP A 9 0.768 0.089 2.539 1.00 0.00 C ATOM 139 CG TRP A 9 0.100 -0.303 3.827 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.741 -0.899 4.856 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.285 -0.099 4.283 1.00 0.00 C ATOM 142 NE1 TRP A 9 -0.144 -1.128 5.885 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.417 -0.721 5.562 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.438 0.563 3.796 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -2.630 -0.795 6.256 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.651 0.550 4.515 1.00 0.00 C ATOM 147 CH2 TRP A 9 -3.762 -0.162 5.722 1.00 0.00 C ATOM 0 H TRP A 9 1.819 -2.160 1.878 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.679 -0.830 1.265 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.846 0.025 2.684 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.535 1.135 2.342 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.790 -1.157 4.869 1.00 0.00 H new ATOM 0 HE1 TRP A 9 0.113 -1.548 6.778 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.387 1.089 2.854 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.694 -1.333 7.191 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.504 1.093 4.134 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.711 -0.221 6.234 1.00 0.00 H new ATOM 158 N THR A 10 -0.076 0.794 -0.547 1.00 0.00 N ATOM 159 CA THR A 10 -0.028 1.475 -1.843 1.00 0.00 C ATOM 160 C THR A 10 -0.325 2.949 -1.612 1.00 0.00 C ATOM 161 O THR A 10 -1.386 3.273 -1.081 1.00 0.00 O ATOM 162 CB THR A 10 -1.080 0.871 -2.792 1.00 0.00 C ATOM 163 OG1 THR A 10 -0.990 -0.532 -2.768 1.00 0.00 O ATOM 164 CG2 THR A 10 -0.870 1.291 -4.241 1.00 0.00 C ATOM 0 H THR A 10 -0.954 0.981 -0.063 1.00 0.00 H new ATOM 0 HA THR A 10 0.956 1.354 -2.297 1.00 0.00 H new ATOM 0 HB THR A 10 -2.048 1.232 -2.444 1.00 0.00 H new ATOM 0 HG1 THR A 10 -1.545 -0.908 -3.483 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.639 0.837 -4.866 1.00 0.00 H new ATOM 0 HG22 THR A 10 -0.934 2.376 -4.318 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.113 0.960 -4.577 1.00 0.00 H new ATOM 172 N TRP A 11 0.617 3.840 -1.927 1.00 0.00 N ATOM 173 CA TRP A 11 0.341 5.276 -1.927 1.00 0.00 C ATOM 174 C TRP A 11 -0.391 5.639 -3.217 1.00 0.00 C ATOM 175 O TRP A 11 0.068 5.253 -4.293 1.00 0.00 O ATOM 176 CB TRP A 11 1.636 6.089 -1.821 1.00 0.00 C ATOM 177 CG TRP A 11 1.398 7.553 -1.612 1.00 0.00 C ATOM 178 CD1 TRP A 11 1.506 8.506 -2.566 1.00 0.00 C ATOM 179 CD2 TRP A 11 0.972 8.246 -0.399 1.00 0.00 C ATOM 180 NE1 TRP A 11 1.172 9.734 -2.030 1.00 0.00 N ATOM 181 CE2 TRP A 11 0.842 9.634 -0.694 1.00 0.00 C ATOM 182 CE3 TRP A 11 0.675 7.839 0.920 1.00 0.00 C ATOM 183 CZ2 TRP A 11 0.445 10.576 0.270 1.00 0.00 C ATOM 184 CZ3 TRP A 11 0.320 8.778 1.905 1.00 0.00 C ATOM 185 CH2 TRP A 11 0.206 10.140 1.585 1.00 0.00 C ATOM 0 H TRP A 11 1.573 3.593 -2.184 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.277 5.515 -1.062 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.233 5.703 -0.995 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.221 5.949 -2.730 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.807 8.333 -3.589 1.00 0.00 H new ATOM 0 HE1 TRP A 11 1.170 10.607 -2.557 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.721 6.791 1.176 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.326 11.616 0.006 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.133 8.448 2.916 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -0.065 10.853 2.349 1.00 0.00 H new ATOM 196 N LYS A 12 -1.477 6.417 -3.130 1.00 0.00 N ATOM 197 CA LYS A 12 -2.180 6.925 -4.320 1.00 0.00 C ATOM 198 C LYS A 12 -2.131 8.451 -4.423 1.00 0.00 C ATOM 199 O LYS A 12 -1.768 9.157 -3.489 1.00 0.00 O ATOM 200 CB LYS A 12 -3.619 6.389 -4.379 1.00 0.00 C ATOM 201 CG LYS A 12 -3.674 4.855 -4.274 1.00 0.00 C ATOM 202 CD LYS A 12 -5.036 4.295 -4.690 1.00 0.00 C ATOM 203 CE LYS A 12 -6.183 4.884 -3.868 1.00 0.00 C ATOM 204 NZ LYS A 12 -7.469 4.320 -4.301 1.00 0.00 N ATOM 0 H LYS A 12 -1.891 6.711 -2.245 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.649 6.548 -5.194 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.202 6.828 -3.569 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.084 6.704 -5.313 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.897 4.421 -4.904 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.458 4.555 -3.249 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.205 4.504 -5.746 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.030 3.211 -4.577 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.025 4.674 -2.810 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.199 5.968 -3.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.237 4.731 -3.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.625 4.542 -5.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.457 3.288 -4.172 1.00 0.00 H new HETATM 218 N NH2 A 13 -2.507 8.974 -5.583 1.00 0.00 N TER 221 NH2 A 13