USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 111 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+ -178:sc= 0 (180deg=-0.00355) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.713 8.134 4.588 1.00 0.00 N ATOM 2 CA GLU A 1 2.334 6.793 4.742 1.00 0.00 C ATOM 3 C GLU A 1 3.260 6.478 3.571 1.00 0.00 C ATOM 4 O GLU A 1 2.818 6.376 2.426 1.00 0.00 O ATOM 5 CB GLU A 1 1.219 5.747 4.835 1.00 0.00 C ATOM 6 CG GLU A 1 1.108 5.098 6.204 1.00 0.00 C ATOM 7 CD GLU A 1 -0.131 4.234 6.340 1.00 0.00 C ATOM 8 OE1 GLU A 1 -1.249 4.782 6.250 1.00 0.00 O ATOM 9 OE2 GLU A 1 0.018 3.010 6.538 1.00 0.00 O ATOM 0 H1 GLU A 1 1.088 8.322 5.398 1.00 0.00 H new ATOM 0 H2 GLU A 1 2.458 8.859 4.549 1.00 0.00 H new ATOM 0 H3 GLU A 1 1.158 8.161 3.709 1.00 0.00 H new ATOM 0 HA GLU A 1 2.938 6.778 5.650 1.00 0.00 H new ATOM 0 HB2 GLU A 1 0.268 6.219 4.587 1.00 0.00 H new ATOM 0 HB3 GLU A 1 1.395 4.973 4.088 1.00 0.00 H new ATOM 0 HG2 GLU A 1 1.993 4.489 6.386 1.00 0.00 H new ATOM 0 HG3 GLU A 1 1.092 5.874 6.970 1.00 0.00 H new ATOM 18 N LEU A 2 4.547 6.324 3.865 1.00 0.00 N ATOM 19 CA LEU A 2 5.536 6.021 2.837 1.00 0.00 C ATOM 20 C LEU A 2 6.436 4.868 3.270 1.00 0.00 C ATOM 21 O LEU A 2 7.636 4.868 2.996 1.00 0.00 O ATOM 22 CB LEU A 2 6.382 7.259 2.534 1.00 0.00 C ATOM 23 CG LEU A 2 7.217 7.175 1.255 1.00 0.00 C ATOM 24 CD1 LEU A 2 6.449 7.755 0.077 1.00 0.00 C ATOM 25 CD2 LEU A 2 8.544 7.898 1.436 1.00 0.00 C ATOM 0 H LEU A 2 4.929 6.404 4.807 1.00 0.00 H new ATOM 0 HA LEU A 2 5.005 5.722 1.933 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.721 8.123 2.463 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.051 7.438 3.376 1.00 0.00 H new ATOM 0 HG LEU A 2 7.423 6.125 1.047 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.059 7.687 -0.824 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.525 7.194 -0.067 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.212 8.800 0.276 1.00 0.00 H new ATOM 0 HD21 LEU A 2 9.125 7.828 0.516 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.358 8.946 1.669 1.00 0.00 H new ATOM 0 HD23 LEU A 2 9.101 7.438 2.253 1.00 0.00 H new ATOM 37 N LEU A 3 5.848 3.888 3.946 1.00 0.00 N ATOM 38 CA LEU A 3 6.597 2.728 4.417 1.00 0.00 C ATOM 39 C LEU A 3 6.881 1.762 3.272 1.00 0.00 C ATOM 40 O LEU A 3 6.430 1.969 2.145 1.00 0.00 O ATOM 41 CB LEU A 3 5.824 2.011 5.524 1.00 0.00 C ATOM 42 CG LEU A 3 5.409 2.895 6.701 1.00 0.00 C ATOM 43 CD1 LEU A 3 4.432 2.157 7.603 1.00 0.00 C ATOM 44 CD2 LEU A 3 6.632 3.340 7.487 1.00 0.00 C ATOM 0 H LEU A 3 4.855 3.873 4.180 1.00 0.00 H new ATOM 0 HA LEU A 3 7.548 3.079 4.816 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.929 1.565 5.091 1.00 0.00 H new ATOM 0 HB3 LEU A 3 6.436 1.193 5.902 1.00 0.00 H new ATOM 0 HG LEU A 3 4.910 3.782 6.309 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.147 2.801 8.435 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.543 1.887 7.033 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.904 1.253 7.989 1.00 0.00 H new ATOM 0 HD21 LEU A 3 6.320 3.968 8.321 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.157 2.465 7.869 1.00 0.00 H new ATOM 0 HD23 LEU A 3 7.297 3.907 6.835 1.00 0.00 H new ATOM 56 N GLU A 4 7.630 0.705 3.569 1.00 0.00 N ATOM 57 CA GLU A 4 7.972 -0.295 2.565 1.00 0.00 C ATOM 58 C GLU A 4 6.757 -1.147 2.209 1.00 0.00 C ATOM 59 O GLU A 4 6.673 -1.695 1.109 1.00 0.00 O ATOM 60 CB GLU A 4 9.106 -1.189 3.071 1.00 0.00 C ATOM 61 CG GLU A 4 10.491 -0.653 2.750 1.00 0.00 C ATOM 62 CD GLU A 4 11.051 -1.219 1.460 1.00 0.00 C ATOM 63 OE1 GLU A 4 11.160 -2.459 1.354 1.00 0.00 O ATOM 64 OE2 GLU A 4 11.380 -0.423 0.556 1.00 0.00 O ATOM 0 H GLU A 4 8.011 0.519 4.497 1.00 0.00 H new ATOM 0 HA GLU A 4 8.303 0.227 1.667 1.00 0.00 H new ATOM 0 HB2 GLU A 4 9.012 -1.306 4.151 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.999 -2.181 2.633 1.00 0.00 H new ATOM 0 HG2 GLU A 4 10.448 0.434 2.677 1.00 0.00 H new ATOM 0 HG3 GLU A 4 11.168 -0.891 3.571 1.00 0.00 H new ATOM 71 N LEU A 5 5.817 -1.254 3.144 1.00 0.00 N ATOM 72 CA LEU A 5 4.606 -2.038 2.925 1.00 0.00 C ATOM 73 C LEU A 5 3.511 -1.207 2.257 1.00 0.00 C ATOM 74 O LEU A 5 2.341 -1.589 2.269 1.00 0.00 O ATOM 75 CB LEU A 5 4.095 -2.600 4.249 1.00 0.00 C ATOM 76 CG LEU A 5 3.783 -1.538 5.295 1.00 0.00 C ATOM 77 CD1 LEU A 5 2.305 -1.553 5.657 1.00 0.00 C ATOM 78 CD2 LEU A 5 4.643 -1.732 6.536 1.00 0.00 C ATOM 0 H LEU A 5 5.871 -0.808 4.060 1.00 0.00 H new ATOM 0 HA LEU A 5 4.861 -2.860 2.256 1.00 0.00 H new ATOM 0 HB2 LEU A 5 3.195 -3.185 4.060 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.841 -3.285 4.653 1.00 0.00 H new ATOM 0 HG LEU A 5 4.018 -0.563 4.867 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.106 -0.786 6.406 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.710 -1.353 4.766 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.039 -2.530 6.059 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.403 -0.962 7.269 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.447 -2.715 6.964 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.696 -1.658 6.264 1.00 0.00 H new ATOM 90 N ASP A 6 3.891 -0.073 1.672 1.00 0.00 N ATOM 91 CA ASP A 6 2.932 0.799 1.002 1.00 0.00 C ATOM 92 C ASP A 6 2.519 0.236 -0.359 1.00 0.00 C ATOM 93 O ASP A 6 1.666 0.806 -1.040 1.00 0.00 O ATOM 94 CB ASP A 6 3.521 2.200 0.827 1.00 0.00 C ATOM 95 CG ASP A 6 4.768 2.199 -0.035 1.00 0.00 C ATOM 96 OD1 ASP A 6 5.491 1.181 -0.033 1.00 0.00 O ATOM 97 OD2 ASP A 6 5.022 3.218 -0.712 1.00 0.00 O ATOM 0 H ASP A 6 4.854 0.262 1.649 1.00 0.00 H new ATOM 0 HA ASP A 6 2.043 0.856 1.630 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.772 2.852 0.377 1.00 0.00 H new ATOM 0 HB3 ASP A 6 3.760 2.616 1.806 1.00 0.00 H new ATOM 102 N LYS A 7 3.125 -0.883 -0.752 1.00 0.00 N ATOM 103 CA LYS A 7 2.815 -1.513 -2.028 1.00 0.00 C ATOM 104 C LYS A 7 1.437 -2.175 -2.009 1.00 0.00 C ATOM 105 O LYS A 7 0.964 -2.670 -3.032 1.00 0.00 O ATOM 106 CB LYS A 7 3.883 -2.550 -2.372 1.00 0.00 C ATOM 107 CG LYS A 7 3.867 -2.967 -3.829 1.00 0.00 C ATOM 108 CD LYS A 7 4.724 -4.199 -4.067 1.00 0.00 C ATOM 109 CE LYS A 7 5.287 -4.221 -5.479 1.00 0.00 C ATOM 110 NZ LYS A 7 4.209 -4.288 -6.505 1.00 0.00 N ATOM 0 H LYS A 7 3.833 -1.370 -0.203 1.00 0.00 H new ATOM 0 HA LYS A 7 2.803 -0.733 -2.790 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.865 -2.145 -2.128 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.738 -3.431 -1.747 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.842 -3.171 -4.139 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.230 -2.146 -4.447 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.542 -4.219 -3.347 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.129 -5.096 -3.897 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.890 -3.328 -5.644 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.950 -5.079 -5.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.634 -4.335 -7.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.628 -5.135 -6.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.611 -3.440 -6.436 1.00 0.00 H new ATOM 124 N TRP A 8 0.797 -2.183 -0.843 1.00 0.00 N ATOM 125 CA TRP A 8 -0.524 -2.785 -0.698 1.00 0.00 C ATOM 126 C TRP A 8 -1.634 -1.792 -1.048 1.00 0.00 C ATOM 127 O TRP A 8 -2.806 -2.038 -0.763 1.00 0.00 O ATOM 128 CB TRP A 8 -0.715 -3.297 0.731 1.00 0.00 C ATOM 129 CG TRP A 8 -1.177 -4.721 0.796 1.00 0.00 C ATOM 130 CD1 TRP A 8 -2.257 -5.261 0.160 1.00 0.00 C ATOM 131 CD2 TRP A 8 -0.575 -5.785 1.541 1.00 0.00 C ATOM 132 NE1 TRP A 8 -2.363 -6.597 0.463 1.00 0.00 N ATOM 133 CE2 TRP A 8 -1.341 -6.943 1.309 1.00 0.00 C ATOM 134 CE3 TRP A 8 0.540 -5.872 2.380 1.00 0.00 C ATOM 135 CZ2 TRP A 8 -1.029 -8.171 1.886 1.00 0.00 C ATOM 136 CZ3 TRP A 8 0.849 -7.092 2.953 1.00 0.00 C ATOM 137 CH2 TRP A 8 0.067 -8.227 2.703 1.00 0.00 C ATOM 0 H TRP A 8 1.172 -1.779 0.015 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.587 -3.621 -1.395 1.00 0.00 H new ATOM 0 HB2 TRP A 8 0.227 -3.203 1.272 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -1.440 -2.664 1.242 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -2.930 -4.718 -0.487 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.085 -7.229 0.115 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.149 -5.002 2.577 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.630 -9.048 1.696 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.707 -7.171 3.604 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.335 -9.166 3.165 1.00 0.00 H new ATOM 148 N ALA A 9 -1.264 -0.672 -1.666 1.00 0.00 N ATOM 149 CA ALA A 9 -2.236 0.346 -2.049 1.00 0.00 C ATOM 150 C ALA A 9 -2.835 0.064 -3.427 1.00 0.00 C ATOM 151 O ALA A 9 -3.483 0.929 -4.017 1.00 0.00 O ATOM 152 CB ALA A 9 -1.590 1.723 -2.027 1.00 0.00 C ATOM 0 H ALA A 9 -0.300 -0.448 -1.911 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.049 0.319 -1.323 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.325 2.474 -2.315 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.225 1.938 -1.022 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.756 1.745 -2.728 1.00 0.00 H new ATOM 158 N SER A 10 -2.618 -1.147 -3.938 1.00 0.00 N ATOM 159 CA SER A 10 -3.142 -1.528 -5.245 1.00 0.00 C ATOM 160 C SER A 10 -4.610 -1.945 -5.159 1.00 0.00 C ATOM 161 O SER A 10 -5.226 -2.282 -6.170 1.00 0.00 O ATOM 162 CB SER A 10 -2.312 -2.671 -5.834 1.00 0.00 C ATOM 163 OG SER A 10 -2.304 -2.619 -7.250 1.00 0.00 O ATOM 0 H SER A 10 -2.084 -1.878 -3.467 1.00 0.00 H new ATOM 0 HA SER A 10 -3.074 -0.657 -5.897 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.290 -2.613 -5.459 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.719 -3.627 -5.504 1.00 0.00 H new ATOM 0 HG SER A 10 -1.766 -3.359 -7.601 1.00 0.00 H new ATOM 169 N LEU A 11 -5.169 -1.923 -3.950 1.00 0.00 N ATOM 170 CA LEU A 11 -6.564 -2.301 -3.746 1.00 0.00 C ATOM 171 C LEU A 11 -7.503 -1.111 -3.943 1.00 0.00 C ATOM 172 O LEU A 11 -8.671 -1.165 -3.557 1.00 0.00 O ATOM 173 CB LEU A 11 -6.754 -2.886 -2.348 1.00 0.00 C ATOM 174 CG LEU A 11 -6.314 -1.966 -1.212 1.00 0.00 C ATOM 175 CD1 LEU A 11 -7.522 -1.387 -0.491 1.00 0.00 C ATOM 176 CD2 LEU A 11 -5.412 -2.709 -0.236 1.00 0.00 C ATOM 0 H LEU A 11 -4.678 -1.648 -3.100 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.814 -3.056 -4.492 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.807 -3.133 -2.211 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.196 -3.820 -2.280 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.745 -1.142 -1.642 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.186 -0.734 0.315 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.125 -0.814 -1.195 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.121 -2.198 -0.076 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.110 -2.035 0.566 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.953 -3.556 0.186 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.527 -3.069 -0.760 1.00 0.00 H new ATOM 188 N TRP A 12 -6.994 -0.037 -4.543 1.00 0.00 N ATOM 189 CA TRP A 12 -7.798 1.156 -4.783 1.00 0.00 C ATOM 190 C TRP A 12 -8.326 1.178 -6.215 1.00 0.00 C ATOM 191 O TRP A 12 -8.525 2.245 -6.797 1.00 0.00 O ATOM 192 CB TRP A 12 -6.972 2.415 -4.510 1.00 0.00 C ATOM 193 CG TRP A 12 -7.186 2.980 -3.139 1.00 0.00 C ATOM 194 CD1 TRP A 12 -8.366 3.055 -2.459 1.00 0.00 C ATOM 195 CD2 TRP A 12 -6.190 3.551 -2.282 1.00 0.00 C ATOM 196 NE1 TRP A 12 -8.166 3.637 -1.230 1.00 0.00 N ATOM 197 CE2 TRP A 12 -6.839 3.950 -1.098 1.00 0.00 C ATOM 198 CE3 TRP A 12 -4.814 3.762 -2.400 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -6.157 4.548 -0.041 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -4.138 4.356 -1.350 1.00 0.00 C ATOM 201 CH2 TRP A 12 -4.811 4.743 -0.184 1.00 0.00 C ATOM 0 H TRP A 12 -6.030 0.030 -4.871 1.00 0.00 H new ATOM 0 HA TRP A 12 -8.649 1.134 -4.103 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.915 2.182 -4.638 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -7.224 3.174 -5.251 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -9.318 2.708 -2.832 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -8.888 3.808 -0.530 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.288 3.466 -3.295 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -6.673 4.847 0.860 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -3.074 4.524 -1.430 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -4.255 5.205 0.619 1.00 0.00 H new ATOM 212 N ASN A 13 -8.552 -0.005 -6.777 1.00 0.00 N ATOM 213 CA ASN A 13 -9.058 -0.118 -8.140 1.00 0.00 C ATOM 214 C ASN A 13 -9.312 -1.578 -8.506 1.00 0.00 C ATOM 215 O ASN A 13 -8.722 -2.463 -7.852 1.00 0.00 O ATOM 216 CB ASN A 13 -8.067 0.507 -9.127 1.00 0.00 C ATOM 217 CG ASN A 13 -8.653 1.700 -9.857 1.00 0.00 C ATOM 218 OD1 ASN A 13 -8.302 2.846 -9.578 1.00 0.00 O ATOM 219 ND2 ASN A 13 -9.552 1.436 -10.797 1.00 0.00 N ATOM 220 OXT ASN A 13 -10.101 -1.823 -9.443 1.00 0.00 O ATOM 0 H ASN A 13 -8.393 -0.898 -6.310 1.00 0.00 H new ATOM 0 HA ASN A 13 -10.004 0.420 -8.198 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.171 0.817 -8.590 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -7.759 -0.245 -9.854 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -9.981 2.199 -11.321 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -9.814 0.470 -10.996 1.00 0.00 H new TER 227 ASN A 13