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+ -132:sc= 0 (180deg=-0.875) USER MOD Single : A 10 SER OG : rot 44:sc= 0.0484 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.484 -8.991 2.427 1.00 0.00 N ATOM 2 CA GLU A 1 0.189 -8.384 2.045 1.00 0.00 C ATOM 3 C GLU A 1 -0.135 -8.732 0.562 1.00 0.00 C ATOM 4 O GLU A 1 0.726 -8.651 -0.320 1.00 0.00 O ATOM 5 CB GLU A 1 0.224 -6.857 2.307 1.00 0.00 C ATOM 6 CG GLU A 1 -1.167 -6.176 2.322 1.00 0.00 C ATOM 7 CD GLU A 1 -1.117 -4.666 2.536 1.00 0.00 C ATOM 8 OE1 GLU A 1 -0.666 -4.215 3.616 1.00 0.00 O ATOM 9 OE2 GLU A 1 -1.540 -3.908 1.632 1.00 0.00 O ATOM 0 H1 GLU A 1 1.698 -8.757 3.418 1.00 0.00 H new ATOM 0 H2 GLU A 1 1.428 -10.024 2.319 1.00 0.00 H new ATOM 0 H3 GLU A 1 2.236 -8.619 1.813 1.00 0.00 H new ATOM 0 HA GLU A 1 -0.614 -8.794 2.657 1.00 0.00 H new ATOM 0 HB2 GLU A 1 0.713 -6.676 3.264 1.00 0.00 H new ATOM 0 HB3 GLU A 1 0.838 -6.384 1.541 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -1.671 -6.382 1.378 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -1.771 -6.625 3.111 1.00 0.00 H new ATOM 17 N LEU A 2 -1.416 -9.054 0.300 1.00 0.00 N ATOM 18 CA LEU A 2 -1.948 -9.256 -1.074 1.00 0.00 C ATOM 19 C LEU A 2 -2.124 -7.859 -1.762 1.00 0.00 C ATOM 20 O LEU A 2 -3.008 -7.091 -1.380 1.00 0.00 O ATOM 21 CB LEU A 2 -3.263 -10.078 -0.956 1.00 0.00 C ATOM 22 CG LEU A 2 -3.999 -10.479 -2.266 1.00 0.00 C ATOM 23 CD1 LEU A 2 -3.155 -11.368 -3.201 1.00 0.00 C ATOM 24 CD2 LEU A 2 -5.340 -11.168 -1.949 1.00 0.00 C ATOM 0 H LEU A 2 -2.116 -9.183 1.030 1.00 0.00 H new ATOM 0 HA LEU A 2 -1.267 -9.822 -1.710 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -3.036 -10.993 -0.408 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -3.960 -9.505 -0.344 1.00 0.00 H new ATOM 0 HG LEU A 2 -4.182 -9.548 -2.803 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.732 -11.608 -4.094 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -2.248 -10.836 -3.488 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -2.887 -12.289 -2.683 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.838 -11.440 -2.880 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.157 -12.066 -1.359 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.975 -10.486 -1.384 1.00 0.00 H new ATOM 36 N LEU A 3 -1.212 -7.539 -2.699 1.00 0.00 N ATOM 37 CA LEU A 3 -0.963 -6.160 -3.221 1.00 0.00 C ATOM 38 C LEU A 3 -0.637 -5.072 -2.128 1.00 0.00 C ATOM 39 O LEU A 3 -0.730 -5.315 -0.920 1.00 0.00 O ATOM 40 CB LEU A 3 -1.964 -5.702 -4.356 1.00 0.00 C ATOM 41 CG LEU A 3 -3.519 -5.615 -4.150 1.00 0.00 C ATOM 42 CD1 LEU A 3 -4.129 -4.496 -5.009 1.00 0.00 C ATOM 43 CD2 LEU A 3 -4.203 -6.946 -4.546 1.00 0.00 C ATOM 0 H LEU A 3 -0.609 -8.239 -3.131 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.010 -6.253 -3.743 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.639 -4.711 -4.671 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.802 -6.374 -5.199 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.688 -5.406 -3.094 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.206 -4.459 -4.846 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.686 -3.540 -4.729 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.928 -4.695 -6.062 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.279 -6.861 -4.395 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.000 -7.161 -5.595 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.812 -7.754 -3.927 1.00 0.00 H new ATOM 55 N GLU A 4 -0.187 -3.886 -2.572 1.00 0.00 N ATOM 56 CA GLU A 4 0.243 -2.779 -1.667 1.00 0.00 C ATOM 57 C GLU A 4 -0.928 -1.983 -0.971 1.00 0.00 C ATOM 58 O GLU A 4 -0.676 -1.405 0.082 1.00 0.00 O ATOM 59 CB GLU A 4 1.109 -1.766 -2.417 1.00 0.00 C ATOM 60 CG GLU A 4 2.478 -2.309 -2.929 1.00 0.00 C ATOM 61 CD GLU A 4 3.320 -1.302 -3.697 1.00 0.00 C ATOM 62 OE1 GLU A 4 3.055 -1.083 -4.902 1.00 0.00 O ATOM 63 OE2 GLU A 4 4.265 -0.722 -3.110 1.00 0.00 O ATOM 0 H GLU A 4 -0.107 -3.657 -3.563 1.00 0.00 H new ATOM 0 HA GLU A 4 0.799 -3.289 -0.881 1.00 0.00 H new ATOM 0 HB2 GLU A 4 0.544 -1.391 -3.270 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.296 -0.916 -1.760 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.053 -2.665 -2.075 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.293 -3.171 -3.571 1.00 0.00 H new ATOM 70 N LEU A 5 -2.219 -1.977 -1.374 1.00 0.00 N ATOM 71 CA LEU A 5 -2.827 -1.012 -2.341 1.00 0.00 C ATOM 72 C LEU A 5 -2.345 -1.044 -3.830 1.00 0.00 C ATOM 73 O LEU A 5 -1.454 -1.799 -4.206 1.00 0.00 O ATOM 74 CB LEU A 5 -3.051 0.386 -1.637 1.00 0.00 C ATOM 75 CG LEU A 5 -4.026 0.377 -0.403 1.00 0.00 C ATOM 76 CD1 LEU A 5 -3.387 1.032 0.843 1.00 0.00 C ATOM 77 CD2 LEU A 5 -5.379 1.040 -0.722 1.00 0.00 C ATOM 0 H LEU A 5 -2.893 -2.661 -1.030 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.820 -1.390 -2.585 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.084 0.767 -1.310 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.437 1.088 -2.377 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.215 -0.672 -0.176 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.094 1.004 1.672 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.484 0.487 1.118 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.131 2.068 0.619 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.017 1.009 0.161 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.216 2.077 -1.015 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.863 0.504 -1.538 1.00 0.00 H new ATOM 89 N ASP A 6 -2.976 -0.276 -4.742 1.00 0.00 N ATOM 90 CA ASP A 6 -2.267 0.260 -5.967 1.00 0.00 C ATOM 91 C ASP A 6 -2.355 1.799 -6.298 1.00 0.00 C ATOM 92 O ASP A 6 -2.442 2.375 -7.388 1.00 0.00 O ATOM 93 CB ASP A 6 -2.717 -0.443 -7.221 1.00 0.00 C ATOM 94 CG ASP A 6 -2.748 -1.972 -7.331 1.00 0.00 C ATOM 95 OD1 ASP A 6 -1.715 -2.630 -7.075 1.00 0.00 O ATOM 96 OD2 ASP A 6 -3.811 -2.527 -7.690 1.00 0.00 O ATOM 0 H ASP A 6 -3.957 -0.006 -4.674 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.235 0.065 -5.675 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -3.727 -0.093 -7.432 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.080 -0.083 -8.029 1.00 0.00 H new ATOM 101 N LYS A 7 -2.034 2.348 -5.195 1.00 0.00 N ATOM 102 CA LYS A 7 -1.028 3.380 -4.972 1.00 0.00 C ATOM 103 C LYS A 7 0.404 2.692 -5.118 1.00 0.00 C ATOM 104 O LYS A 7 0.739 1.913 -6.017 1.00 0.00 O ATOM 105 CB LYS A 7 -1.481 3.953 -3.558 1.00 0.00 C ATOM 106 CG LYS A 7 -2.960 4.358 -3.352 1.00 0.00 C ATOM 107 CD LYS A 7 -3.230 5.046 -2.007 1.00 0.00 C ATOM 108 CE LYS A 7 -4.712 5.415 -1.810 1.00 0.00 C ATOM 109 NZ LYS A 7 -4.909 6.276 -0.634 1.00 0.00 N ATOM 0 H LYS A 7 -2.495 2.082 -4.325 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.945 4.218 -5.665 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.237 3.203 -2.806 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.867 4.829 -3.346 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.260 5.027 -4.159 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.585 3.468 -3.427 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.914 4.388 -1.198 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.624 5.949 -1.938 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.081 5.925 -2.700 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.301 4.505 -1.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.692 5.904 -0.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.038 6.291 -0.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.136 7.242 -0.945 1.00 0.00 H new ATOM 123 N TRP A 8 1.184 3.048 -4.130 1.00 0.00 N ATOM 124 CA TRP A 8 2.197 2.205 -3.430 1.00 0.00 C ATOM 125 C TRP A 8 1.938 1.865 -1.914 1.00 0.00 C ATOM 126 O TRP A 8 2.603 1.009 -1.326 1.00 0.00 O ATOM 127 CB TRP A 8 3.541 2.901 -3.615 1.00 0.00 C ATOM 128 CG TRP A 8 3.907 4.352 -3.207 1.00 0.00 C ATOM 129 CD1 TRP A 8 4.216 5.429 -4.090 1.00 0.00 C ATOM 130 CD2 TRP A 8 4.316 4.799 -1.950 1.00 0.00 C ATOM 131 NE1 TRP A 8 4.632 6.576 -3.386 1.00 0.00 N ATOM 132 CE2 TRP A 8 4.729 6.155 -2.077 1.00 0.00 C ATOM 133 CE3 TRP A 8 4.580 4.086 -0.749 1.00 0.00 C ATOM 134 CZ2 TRP A 8 5.361 6.809 -0.986 1.00 0.00 C ATOM 135 CZ3 TRP A 8 5.189 4.756 0.309 1.00 0.00 C ATOM 136 CH2 TRP A 8 5.570 6.094 0.197 1.00 0.00 C ATOM 0 H TRP A 8 1.148 3.992 -3.746 1.00 0.00 H new ATOM 0 HA TRP A 8 2.150 1.216 -3.887 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.267 2.266 -3.107 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.754 2.839 -4.682 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.140 5.372 -5.166 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.819 7.506 -3.760 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.313 3.043 -0.659 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.674 7.839 -1.069 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 5.370 4.230 1.235 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.034 6.586 1.039 1.00 0.00 H new ATOM 147 N ALA A 9 1.015 2.600 -1.328 1.00 0.00 N ATOM 148 CA ALA A 9 0.563 2.592 0.064 1.00 0.00 C ATOM 149 C ALA A 9 -0.017 4.060 0.133 1.00 0.00 C ATOM 150 O ALA A 9 0.413 5.083 -0.422 1.00 0.00 O ATOM 151 CB ALA A 9 1.858 2.624 1.202 1.00 0.00 C ATOM 0 H ALA A 9 0.502 3.297 -1.868 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.064 1.729 0.288 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.453 2.616 2.214 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.491 1.748 1.058 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.450 3.528 1.055 1.00 0.00 H new ATOM 157 N SER A 10 -0.981 4.046 1.009 1.00 0.00 N ATOM 158 CA SER A 10 -1.567 5.228 1.669 1.00 0.00 C ATOM 159 C SER A 10 -0.638 5.747 2.797 1.00 0.00 C ATOM 160 O SER A 10 -0.373 5.101 3.811 1.00 0.00 O ATOM 161 CB SER A 10 -2.987 4.917 2.160 1.00 0.00 C ATOM 162 OG SER A 10 -3.024 3.835 3.101 1.00 0.00 O ATOM 0 H SER A 10 -1.417 3.176 1.313 1.00 0.00 H new ATOM 0 HA SER A 10 -1.653 6.037 0.944 1.00 0.00 H new ATOM 0 HB2 SER A 10 -3.411 5.809 2.622 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.617 4.671 1.305 1.00 0.00 H new ATOM 0 HG SER A 10 -2.298 3.941 3.750 1.00 0.00 H new ATOM 168 N LEU A 11 -0.149 6.941 2.489 1.00 0.00 N ATOM 169 CA LEU A 11 1.006 7.605 3.136 1.00 0.00 C ATOM 170 C LEU A 11 0.970 7.686 4.697 1.00 0.00 C ATOM 171 O LEU A 11 -0.065 7.971 5.305 1.00 0.00 O ATOM 172 CB LEU A 11 1.135 9.055 2.535 1.00 0.00 C ATOM 173 CG LEU A 11 1.455 9.365 1.030 1.00 0.00 C ATOM 174 CD1 LEU A 11 2.734 8.665 0.556 1.00 0.00 C ATOM 175 CD2 LEU A 11 0.284 9.064 0.072 1.00 0.00 C ATOM 0 H LEU A 11 -0.557 7.511 1.748 1.00 0.00 H new ATOM 0 HA LEU A 11 1.870 6.977 2.920 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.193 9.558 2.754 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.907 9.557 3.118 1.00 0.00 H new ATOM 0 HG LEU A 11 1.618 10.442 0.994 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.915 8.908 -0.491 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.578 9.002 1.158 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.619 7.586 0.663 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.579 9.303 -0.950 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.023 8.008 0.137 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.579 9.669 0.351 1.00 0.00 H new ATOM 187 N TRP A 12 2.141 7.433 5.299 1.00 0.00 N ATOM 188 CA TRP A 12 2.345 7.422 6.770 1.00 0.00 C ATOM 189 C TRP A 12 2.777 8.847 7.219 1.00 0.00 C ATOM 190 O TRP A 12 3.874 9.311 6.878 1.00 0.00 O ATOM 191 CB TRP A 12 3.408 6.319 7.082 1.00 0.00 C ATOM 192 CG TRP A 12 3.798 6.058 8.548 1.00 0.00 C ATOM 193 CD1 TRP A 12 4.549 6.941 9.371 1.00 0.00 C ATOM 194 CD2 TRP A 12 3.654 4.897 9.299 1.00 0.00 C ATOM 195 NE1 TRP A 12 4.829 6.379 10.626 1.00 0.00 N ATOM 196 CE2 TRP A 12 4.277 5.111 10.562 1.00 0.00 C ATOM 197 CE3 TRP A 12 3.102 3.622 8.996 1.00 0.00 C ATOM 198 CZ2 TRP A 12 4.331 4.069 11.516 1.00 0.00 C ATOM 199 CZ3 TRP A 12 3.158 2.620 9.957 1.00 0.00 C ATOM 200 CH2 TRP A 12 3.759 2.841 11.192 1.00 0.00 C ATOM 0 H TRP A 12 2.992 7.226 4.776 1.00 0.00 H new ATOM 0 HA TRP A 12 1.438 7.181 7.325 1.00 0.00 H new ATOM 0 HB2 TRP A 12 3.042 5.381 6.666 1.00 0.00 H new ATOM 0 HB3 TRP A 12 4.318 6.575 6.539 1.00 0.00 H new ATOM 0 HD1 TRP A 12 4.866 7.927 9.066 1.00 0.00 H new ATOM 0 HE1 TRP A 12 5.326 6.807 11.407 1.00 0.00 H new ATOM 0 HE3 TRP A 12 2.647 3.436 8.035 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.805 4.222 12.474 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.728 1.653 9.742 1.00 0.00 H new ATOM 0 HH2 TRP A 12 3.783 2.041 11.917 1.00 0.00 H new ATOM 211 N ASN A 13 1.901 9.525 7.981 1.00 0.00 N ATOM 212 CA ASN A 13 2.166 10.893 8.494 1.00 0.00 C ATOM 213 C ASN A 13 1.320 11.126 9.767 1.00 0.00 C ATOM 214 O ASN A 13 1.913 11.317 10.849 1.00 0.00 O ATOM 215 CB ASN A 13 2.008 12.017 7.421 1.00 0.00 C ATOM 216 CG ASN A 13 0.641 12.158 6.709 1.00 0.00 C ATOM 217 OD1 ASN A 13 -0.259 12.850 7.190 1.00 0.00 O ATOM 218 ND2 ASN A 13 0.486 11.572 5.535 1.00 0.00 N ATOM 219 OXT ASN A 13 0.068 11.120 9.695 1.00 0.00 O ATOM 0 H ASN A 13 0.995 9.149 8.260 1.00 0.00 H new ATOM 0 HA ASN A 13 3.221 10.958 8.761 1.00 0.00 H new ATOM 0 HB2 ASN A 13 2.234 12.970 7.900 1.00 0.00 H new ATOM 0 HB3 ASN A 13 2.768 11.857 6.656 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -0.385 11.690 5.017 1.00 0.00 H new ATOM 0 HD22 ASN A 13 1.237 11.002 5.147 1.00 0.00 H new TER 226 ASN A 13