USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.011) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -11.240 -7.996 -17.511 1.00 0.00 N ATOM 2 CA GLU A 1 -11.307 -6.747 -16.721 1.00 0.00 C ATOM 3 C GLU A 1 -10.211 -6.795 -15.624 1.00 0.00 C ATOM 4 O GLU A 1 -10.262 -7.636 -14.718 1.00 0.00 O ATOM 5 CB GLU A 1 -12.744 -6.562 -16.164 1.00 0.00 C ATOM 6 CG GLU A 1 -12.995 -5.192 -15.495 1.00 0.00 C ATOM 7 CD GLU A 1 -14.430 -5.028 -14.989 1.00 0.00 C ATOM 8 OE1 GLU A 1 -15.289 -4.544 -15.757 1.00 0.00 O ATOM 9 OE2 GLU A 1 -14.703 -5.381 -13.821 1.00 0.00 O ATOM 0 H1 GLU A 1 -11.970 -7.978 -18.251 1.00 0.00 H new ATOM 0 H2 GLU A 1 -10.302 -8.078 -17.952 1.00 0.00 H new ATOM 0 H3 GLU A 1 -11.401 -8.811 -16.886 1.00 0.00 H new ATOM 0 HA GLU A 1 -11.105 -5.871 -17.337 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -13.456 -6.691 -16.979 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -12.944 -7.350 -15.438 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -12.305 -5.070 -14.660 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -12.775 -4.399 -16.210 1.00 0.00 H new ATOM 17 N LEU A 2 -9.233 -5.872 -15.713 1.00 0.00 N ATOM 18 CA LEU A 2 -8.129 -5.756 -14.724 1.00 0.00 C ATOM 19 C LEU A 2 -7.872 -4.247 -14.469 1.00 0.00 C ATOM 20 O LEU A 2 -7.358 -3.538 -15.341 1.00 0.00 O ATOM 21 CB LEU A 2 -6.862 -6.503 -15.234 1.00 0.00 C ATOM 22 CG LEU A 2 -5.635 -6.537 -14.276 1.00 0.00 C ATOM 23 CD1 LEU A 2 -5.900 -7.320 -12.972 1.00 0.00 C ATOM 24 CD2 LEU A 2 -4.398 -7.110 -14.994 1.00 0.00 C ATOM 0 H LEU A 2 -9.181 -5.186 -16.466 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.399 -6.229 -13.780 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.143 -7.531 -15.463 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.549 -6.041 -16.171 1.00 0.00 H new ATOM 0 HG LEU A 2 -5.446 -5.502 -13.990 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.005 -7.305 -12.350 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.726 -6.857 -12.431 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.157 -8.352 -13.213 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -3.552 -7.125 -14.306 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.610 -8.125 -15.330 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -4.155 -6.486 -15.854 1.00 0.00 H new ATOM 36 N LEU A 3 -8.212 -3.782 -13.254 1.00 0.00 N ATOM 37 CA LEU A 3 -7.906 -2.401 -12.795 1.00 0.00 C ATOM 38 C LEU A 3 -7.999 -2.341 -11.245 1.00 0.00 C ATOM 39 O LEU A 3 -8.971 -2.804 -10.638 1.00 0.00 O ATOM 40 CB LEU A 3 -8.704 -1.254 -13.492 1.00 0.00 C ATOM 41 CG LEU A 3 -10.255 -1.170 -13.382 1.00 0.00 C ATOM 42 CD1 LEU A 3 -10.739 0.198 -13.910 1.00 0.00 C ATOM 43 CD2 LEU A 3 -10.997 -2.292 -14.140 1.00 0.00 C ATOM 0 H LEU A 3 -8.705 -4.344 -12.560 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.884 -2.196 -13.114 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -8.306 -0.313 -13.112 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -8.462 -1.297 -14.554 1.00 0.00 H new ATOM 0 HG LEU A 3 -10.491 -1.293 -12.325 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -11.825 0.255 -13.832 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -10.291 0.996 -13.318 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -10.444 0.311 -14.953 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -12.072 -2.165 -14.016 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -10.746 -2.243 -15.200 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -10.697 -3.261 -13.740 1.00 0.00 H new ATOM 55 N GLU A 4 -6.966 -1.740 -10.626 1.00 0.00 N ATOM 56 CA GLU A 4 -6.874 -1.560 -9.150 1.00 0.00 C ATOM 57 C GLU A 4 -7.179 -0.050 -8.898 1.00 0.00 C ATOM 58 O GLU A 4 -8.334 0.323 -9.111 1.00 0.00 O ATOM 59 CB GLU A 4 -5.559 -2.227 -8.667 1.00 0.00 C ATOM 60 CG GLU A 4 -5.619 -3.774 -8.646 1.00 0.00 C ATOM 61 CD GLU A 4 -4.297 -4.424 -8.241 1.00 0.00 C ATOM 62 OE1 GLU A 4 -4.066 -4.624 -7.028 1.00 0.00 O ATOM 63 OE2 GLU A 4 -3.479 -4.738 -9.135 1.00 0.00 O ATOM 0 H GLU A 4 -6.164 -1.361 -11.130 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.598 -2.071 -8.515 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -4.742 -1.912 -9.317 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.326 -1.867 -7.665 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.399 -4.091 -7.954 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.905 -4.133 -9.635 1.00 0.00 H new ATOM 70 N LEU A 5 -6.342 0.955 -8.583 1.00 0.00 N ATOM 71 CA LEU A 5 -5.211 0.955 -7.611 1.00 0.00 C ATOM 72 C LEU A 5 -5.439 0.246 -6.223 1.00 0.00 C ATOM 73 O LEU A 5 -6.600 0.068 -5.852 1.00 0.00 O ATOM 74 CB LEU A 5 -4.857 2.472 -7.417 1.00 0.00 C ATOM 75 CG LEU A 5 -5.921 3.564 -7.026 1.00 0.00 C ATOM 76 CD1 LEU A 5 -6.833 4.055 -8.173 1.00 0.00 C ATOM 77 CD2 LEU A 5 -6.760 3.244 -5.775 1.00 0.00 C ATOM 0 H LEU A 5 -6.439 1.865 -9.032 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.410 0.345 -8.028 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.080 2.512 -6.654 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.404 2.804 -8.351 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.266 4.397 -6.772 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -7.526 4.805 -7.791 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.222 4.494 -8.961 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.395 3.213 -8.577 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.462 4.057 -5.590 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.311 2.317 -5.934 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.101 3.131 -4.914 1.00 0.00 H new ATOM 89 N ASP A 6 -4.532 -0.235 -5.338 1.00 0.00 N ATOM 90 CA ASP A 6 -3.029 -0.191 -5.323 1.00 0.00 C ATOM 91 C ASP A 6 -2.552 0.643 -4.072 1.00 0.00 C ATOM 92 O ASP A 6 -3.303 0.890 -3.123 1.00 0.00 O ATOM 93 CB ASP A 6 -2.194 -0.022 -6.638 1.00 0.00 C ATOM 94 CG ASP A 6 -2.220 -1.186 -7.639 1.00 0.00 C ATOM 95 OD1 ASP A 6 -2.051 -2.352 -7.219 1.00 0.00 O ATOM 96 OD2 ASP A 6 -2.364 -0.934 -8.854 1.00 0.00 O ATOM 0 H ASP A 6 -4.868 -0.727 -4.510 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.746 -1.239 -5.226 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.548 0.873 -7.151 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.156 0.160 -6.358 1.00 0.00 H new ATOM 101 N LYS A 7 -1.277 1.041 -3.942 1.00 0.00 N ATOM 102 CA LYS A 7 -0.847 2.377 -4.438 1.00 0.00 C ATOM 103 C LYS A 7 0.576 2.724 -3.929 1.00 0.00 C ATOM 104 O LYS A 7 0.975 2.374 -2.812 1.00 0.00 O ATOM 105 CB LYS A 7 -1.819 3.598 -4.278 1.00 0.00 C ATOM 106 CG LYS A 7 -1.856 4.408 -5.591 1.00 0.00 C ATOM 107 CD LYS A 7 -2.887 5.539 -5.679 1.00 0.00 C ATOM 108 CE LYS A 7 -2.939 6.059 -7.132 1.00 0.00 C ATOM 109 NZ LYS A 7 -4.067 6.967 -7.381 1.00 0.00 N ATOM 0 H LYS A 7 -0.538 0.484 -3.513 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.860 2.229 -5.518 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.820 3.248 -4.027 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.488 4.233 -3.456 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.867 4.837 -5.753 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.041 3.715 -6.412 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.869 5.178 -5.373 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.618 6.347 -4.999 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.007 6.577 -7.360 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.007 5.210 -7.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.107 7.201 -8.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.954 6.505 -7.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.939 7.839 -6.829 1.00 0.00 H new ATOM 123 N TRP A 8 1.325 3.430 -4.796 1.00 0.00 N ATOM 124 CA TRP A 8 2.778 3.659 -4.609 1.00 0.00 C ATOM 125 C TRP A 8 3.202 5.159 -4.672 1.00 0.00 C ATOM 126 O TRP A 8 4.207 5.516 -5.295 1.00 0.00 O ATOM 127 CB TRP A 8 3.522 2.690 -5.591 1.00 0.00 C ATOM 128 CG TRP A 8 4.530 1.802 -4.865 1.00 0.00 C ATOM 129 CD1 TRP A 8 4.207 0.750 -3.980 1.00 0.00 C ATOM 130 CD2 TRP A 8 5.897 1.951 -4.787 1.00 0.00 C ATOM 131 NE1 TRP A 8 5.349 0.244 -3.336 1.00 0.00 N ATOM 132 CE2 TRP A 8 6.386 1.010 -3.849 1.00 0.00 C ATOM 133 CE3 TRP A 8 6.775 2.870 -5.415 1.00 0.00 C ATOM 134 CZ2 TRP A 8 7.760 0.990 -3.517 1.00 0.00 C ATOM 135 CZ3 TRP A 8 8.130 2.818 -5.085 1.00 0.00 C ATOM 136 CH2 TRP A 8 8.614 1.898 -4.150 1.00 0.00 C ATOM 0 H TRP A 8 0.947 3.857 -5.642 1.00 0.00 H new ATOM 0 HA TRP A 8 3.078 3.416 -3.590 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.792 2.065 -6.105 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.037 3.273 -6.355 1.00 0.00 H new ATOM 0 HD1 TRP A 8 3.205 0.380 -3.818 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.403 -0.510 -2.651 1.00 0.00 H new ATOM 0 HE3 TRP A 8 6.405 3.591 -6.129 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 8.142 0.288 -2.790 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 8.818 3.501 -5.561 1.00 0.00 H new ATOM 0 HH2 TRP A 8 9.667 1.889 -3.912 1.00 0.00 H new ATOM 147 N ALA A 9 2.508 6.006 -3.881 1.00 0.00 N ATOM 148 CA ALA A 9 3.084 7.259 -3.332 1.00 0.00 C ATOM 149 C ALA A 9 3.829 6.902 -2.012 1.00 0.00 C ATOM 150 O ALA A 9 3.251 6.903 -0.920 1.00 0.00 O ATOM 151 CB ALA A 9 1.942 8.271 -3.118 1.00 0.00 C ATOM 0 H ALA A 9 1.539 5.845 -3.605 1.00 0.00 H new ATOM 0 HA ALA A 9 3.802 7.718 -4.012 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.349 9.198 -2.714 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.452 8.474 -4.070 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.216 7.858 -2.417 1.00 0.00 H new ATOM 157 N SER A 10 5.114 6.531 -2.155 1.00 0.00 N ATOM 158 CA SER A 10 5.908 5.912 -1.060 1.00 0.00 C ATOM 159 C SER A 10 6.387 6.882 0.060 1.00 0.00 C ATOM 160 O SER A 10 6.329 6.518 1.238 1.00 0.00 O ATOM 161 CB SER A 10 7.101 5.165 -1.711 1.00 0.00 C ATOM 162 OG SER A 10 7.898 4.493 -0.742 1.00 0.00 O ATOM 0 H SER A 10 5.635 6.648 -3.024 1.00 0.00 H new ATOM 0 HA SER A 10 5.245 5.231 -0.527 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.725 4.443 -2.436 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.719 5.876 -2.260 1.00 0.00 H new ATOM 0 HG SER A 10 8.638 4.033 -1.190 1.00 0.00 H new ATOM 168 N LEU A 11 6.976 8.038 -0.304 1.00 0.00 N ATOM 169 CA LEU A 11 8.207 8.516 0.368 1.00 0.00 C ATOM 170 C LEU A 11 8.028 9.123 1.794 1.00 0.00 C ATOM 171 O LEU A 11 7.069 9.834 2.107 1.00 0.00 O ATOM 172 CB LEU A 11 9.091 9.344 -0.606 1.00 0.00 C ATOM 173 CG LEU A 11 8.710 10.790 -1.031 1.00 0.00 C ATOM 174 CD1 LEU A 11 9.830 11.352 -1.932 1.00 0.00 C ATOM 175 CD2 LEU A 11 7.357 10.912 -1.764 1.00 0.00 C ATOM 0 H LEU A 11 6.631 8.649 -1.044 1.00 0.00 H new ATOM 0 HA LEU A 11 8.772 7.618 0.617 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.085 9.398 -0.161 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.183 8.760 -1.522 1.00 0.00 H new ATOM 0 HG LEU A 11 8.599 11.362 -0.109 1.00 0.00 H new ATOM 0 HD11 LEU A 11 9.576 12.367 -2.238 1.00 0.00 H new ATOM 0 HD12 LEU A 11 10.770 11.364 -1.380 1.00 0.00 H new ATOM 0 HD13 LEU A 11 9.936 10.723 -2.815 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.175 11.955 -2.021 1.00 0.00 H new ATOM 0 HD22 LEU A 11 7.381 10.313 -2.674 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.558 10.554 -1.115 1.00 0.00 H new ATOM 187 N TRP A 12 8.991 8.729 2.640 1.00 0.00 N ATOM 188 CA TRP A 12 8.981 8.876 4.116 1.00 0.00 C ATOM 189 C TRP A 12 7.718 8.399 4.899 1.00 0.00 C ATOM 190 O TRP A 12 7.117 7.397 4.498 1.00 0.00 O ATOM 191 CB TRP A 12 9.861 10.086 4.594 1.00 0.00 C ATOM 192 CG TRP A 12 11.378 9.806 4.481 1.00 0.00 C ATOM 193 CD1 TRP A 12 12.256 10.335 3.510 1.00 0.00 C ATOM 194 CD2 TRP A 12 12.084 8.773 5.091 1.00 0.00 C ATOM 195 NE1 TRP A 12 13.485 9.645 3.484 1.00 0.00 N ATOM 196 CE2 TRP A 12 13.341 8.659 4.450 1.00 0.00 C ATOM 197 CE3 TRP A 12 11.667 7.792 6.031 1.00 0.00 C ATOM 198 CZ2 TRP A 12 14.172 7.540 4.711 1.00 0.00 C ATOM 199 CZ3 TRP A 12 12.507 6.709 6.283 1.00 0.00 C ATOM 200 CH2 TRP A 12 13.736 6.580 5.631 1.00 0.00 C ATOM 0 H TRP A 12 9.842 8.277 2.305 1.00 0.00 H new ATOM 0 HA TRP A 12 9.534 8.042 4.547 1.00 0.00 H new ATOM 0 HB2 TRP A 12 9.614 10.966 4.000 1.00 0.00 H new ATOM 0 HB3 TRP A 12 9.616 10.321 5.630 1.00 0.00 H new ATOM 0 HD1 TRP A 12 12.015 11.167 2.865 1.00 0.00 H new ATOM 0 HE1 TRP A 12 14.295 9.828 2.891 1.00 0.00 H new ATOM 0 HE3 TRP A 12 10.719 7.884 6.540 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 15.122 7.431 4.210 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 12.203 5.956 6.995 1.00 0.00 H new ATOM 0 HH2 TRP A 12 14.361 5.724 5.841 1.00 0.00 H new ATOM 211 N ASN A 13 7.419 8.975 6.079 1.00 0.00 N ATOM 212 CA ASN A 13 6.797 8.211 7.200 1.00 0.00 C ATOM 213 C ASN A 13 5.656 9.008 7.864 1.00 0.00 C ATOM 214 O ASN A 13 5.898 10.115 8.398 1.00 0.00 O ATOM 215 CB ASN A 13 7.873 7.694 8.205 1.00 0.00 C ATOM 216 CG ASN A 13 8.725 8.735 8.970 1.00 0.00 C ATOM 217 OD1 ASN A 13 9.590 9.400 8.400 1.00 0.00 O ATOM 218 ND2 ASN A 13 8.558 8.838 10.280 1.00 0.00 N ATOM 219 OXT ASN A 13 4.534 8.462 7.969 1.00 0.00 O ATOM 0 H ASN A 13 7.593 9.958 6.289 1.00 0.00 H new ATOM 0 HA ASN A 13 6.328 7.318 6.786 1.00 0.00 H new ATOM 0 HB2 ASN A 13 7.366 7.072 8.943 1.00 0.00 H new ATOM 0 HB3 ASN A 13 8.555 7.045 7.656 1.00 0.00 H new ATOM 0 HD21 ASN A 13 9.148 9.471 10.821 1.00 0.00 H new ATOM 0 HD22 ASN A 13 7.840 8.285 10.748 1.00 0.00 H new TER 226 ASN A 13