USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 172:sc= 0.735 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.906 5.179 -17.168 1.00 0.00 N ATOM 2 CA GLU A 1 -7.196 4.511 -16.054 1.00 0.00 C ATOM 3 C GLU A 1 -7.700 5.081 -14.703 1.00 0.00 C ATOM 4 O GLU A 1 -7.692 6.298 -14.482 1.00 0.00 O ATOM 5 CB GLU A 1 -5.662 4.671 -16.241 1.00 0.00 C ATOM 6 CG GLU A 1 -4.805 3.850 -15.250 1.00 0.00 C ATOM 7 CD GLU A 1 -3.301 4.026 -15.467 1.00 0.00 C ATOM 8 OE1 GLU A 1 -2.708 4.950 -14.868 1.00 0.00 O ATOM 9 OE2 GLU A 1 -2.703 3.237 -16.231 1.00 0.00 O ATOM 0 H1 GLU A 1 -7.568 4.797 -18.074 1.00 0.00 H new ATOM 0 H2 GLU A 1 -8.928 5.008 -17.080 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.721 6.202 -17.134 1.00 0.00 H new ATOM 0 HA GLU A 1 -7.408 3.442 -16.052 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -5.400 4.377 -17.258 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -5.404 5.725 -16.137 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -5.056 4.145 -14.231 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -5.059 2.794 -15.348 1.00 0.00 H new ATOM 17 N LEU A 2 -8.065 4.175 -13.773 1.00 0.00 N ATOM 18 CA LEU A 2 -8.373 4.545 -12.365 1.00 0.00 C ATOM 19 C LEU A 2 -7.049 4.838 -11.588 1.00 0.00 C ATOM 20 O LEU A 2 -6.071 4.087 -11.670 1.00 0.00 O ATOM 21 CB LEU A 2 -9.239 3.427 -11.712 1.00 0.00 C ATOM 22 CG LEU A 2 -9.897 3.759 -10.341 1.00 0.00 C ATOM 23 CD1 LEU A 2 -10.965 4.872 -10.428 1.00 0.00 C ATOM 24 CD2 LEU A 2 -10.531 2.501 -9.716 1.00 0.00 C ATOM 0 H LEU A 2 -8.156 3.178 -13.967 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.960 5.463 -12.330 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.030 3.158 -12.412 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.613 2.544 -11.583 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.089 4.127 -9.709 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.383 5.053 -9.438 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.507 5.788 -10.802 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.760 4.561 -11.106 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.984 2.759 -8.759 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.296 2.108 -10.386 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.762 1.745 -9.561 1.00 0.00 H new ATOM 36 N LEU A 3 -7.052 5.973 -10.867 1.00 0.00 N ATOM 37 CA LEU A 3 -5.840 6.618 -10.291 1.00 0.00 C ATOM 38 C LEU A 3 -4.919 5.727 -9.401 1.00 0.00 C ATOM 39 O LEU A 3 -5.398 4.995 -8.533 1.00 0.00 O ATOM 40 CB LEU A 3 -6.236 7.931 -9.548 1.00 0.00 C ATOM 41 CG LEU A 3 -7.220 7.866 -8.335 1.00 0.00 C ATOM 42 CD1 LEU A 3 -7.018 9.070 -7.395 1.00 0.00 C ATOM 43 CD2 LEU A 3 -8.707 7.807 -8.752 1.00 0.00 C ATOM 0 H LEU A 3 -7.910 6.484 -10.659 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.213 6.831 -11.157 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.315 8.397 -9.196 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.672 8.604 -10.286 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.981 6.936 -7.819 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -7.715 9.000 -6.560 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.996 9.068 -7.016 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.200 9.994 -7.943 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -9.333 7.764 -7.861 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -8.959 8.697 -9.329 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -8.879 6.919 -9.360 1.00 0.00 H new ATOM 55 N GLU A 4 -3.599 5.842 -9.658 1.00 0.00 N ATOM 56 CA GLU A 4 -2.511 5.097 -8.971 1.00 0.00 C ATOM 57 C GLU A 4 -2.239 3.714 -9.646 1.00 0.00 C ATOM 58 O GLU A 4 -1.279 3.646 -10.414 1.00 0.00 O ATOM 59 CB GLU A 4 -2.419 5.198 -7.424 1.00 0.00 C ATOM 60 CG GLU A 4 -1.936 6.546 -6.826 1.00 0.00 C ATOM 61 CD GLU A 4 -2.911 7.719 -6.967 1.00 0.00 C ATOM 62 OE1 GLU A 4 -3.842 7.832 -6.139 1.00 0.00 O ATOM 63 OE2 GLU A 4 -2.749 8.533 -7.902 1.00 0.00 O ATOM 0 H GLU A 4 -3.244 6.477 -10.373 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.606 5.676 -9.156 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.405 4.980 -7.013 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.747 4.414 -7.074 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.724 6.398 -5.767 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.995 6.819 -7.304 1.00 0.00 H new ATOM 70 N LEU A 5 -2.975 2.587 -9.581 1.00 0.00 N ATOM 71 CA LEU A 5 -3.870 2.144 -8.475 1.00 0.00 C ATOM 72 C LEU A 5 -3.112 1.174 -7.503 1.00 0.00 C ATOM 73 O LEU A 5 -2.070 0.597 -7.834 1.00 0.00 O ATOM 74 CB LEU A 5 -5.095 1.469 -9.187 1.00 0.00 C ATOM 75 CG LEU A 5 -6.190 0.745 -8.350 1.00 0.00 C ATOM 76 CD1 LEU A 5 -6.939 1.679 -7.380 1.00 0.00 C ATOM 77 CD2 LEU A 5 -7.193 0.015 -9.264 1.00 0.00 C ATOM 0 H LEU A 5 -2.965 1.912 -10.346 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.203 2.968 -7.843 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.594 2.242 -9.772 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.696 0.742 -9.894 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.660 0.015 -7.738 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -7.687 1.108 -6.830 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.230 2.119 -6.679 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.431 2.471 -7.945 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.947 -0.482 -8.653 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.677 0.736 -9.922 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.666 -0.727 -9.864 1.00 0.00 H new ATOM 89 N ASP A 6 -3.694 0.978 -6.297 1.00 0.00 N ATOM 90 CA ASP A 6 -3.291 -0.057 -5.291 1.00 0.00 C ATOM 91 C ASP A 6 -2.340 0.535 -4.209 1.00 0.00 C ATOM 92 O ASP A 6 -2.680 0.583 -3.026 1.00 0.00 O ATOM 93 CB ASP A 6 -2.892 -1.457 -5.859 1.00 0.00 C ATOM 94 CG ASP A 6 -3.264 -2.659 -4.983 1.00 0.00 C ATOM 95 OD1 ASP A 6 -4.474 -2.939 -4.827 1.00 0.00 O ATOM 96 OD2 ASP A 6 -2.355 -3.346 -4.469 1.00 0.00 O ATOM 0 H ASP A 6 -4.479 1.546 -5.979 1.00 0.00 H new ATOM 0 HA ASP A 6 -4.209 -0.326 -4.768 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -3.363 -1.581 -6.834 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.814 -1.469 -6.022 1.00 0.00 H new ATOM 101 N LYS A 7 -1.166 1.023 -4.620 1.00 0.00 N ATOM 102 CA LYS A 7 -0.758 2.446 -4.448 1.00 0.00 C ATOM 103 C LYS A 7 0.690 2.585 -3.892 1.00 0.00 C ATOM 104 O LYS A 7 1.090 1.927 -2.928 1.00 0.00 O ATOM 105 CB LYS A 7 -1.724 3.641 -4.114 1.00 0.00 C ATOM 106 CG LYS A 7 -2.783 3.672 -2.982 1.00 0.00 C ATOM 107 CD LYS A 7 -4.266 3.390 -3.360 1.00 0.00 C ATOM 108 CE LYS A 7 -4.830 4.175 -4.565 1.00 0.00 C ATOM 109 NZ LYS A 7 -6.299 4.121 -4.657 1.00 0.00 N ATOM 0 H LYS A 7 -0.460 0.452 -5.084 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.855 2.692 -5.505 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.077 4.500 -3.935 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.272 3.841 -5.035 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.487 2.943 -2.228 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.740 4.654 -2.511 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.369 2.325 -3.568 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.887 3.606 -2.491 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.515 5.216 -4.492 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.400 3.776 -5.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.615 4.666 -5.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.604 3.132 -4.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.716 4.527 -3.795 1.00 0.00 H new ATOM 123 N TRP A 8 1.466 3.432 -4.608 1.00 0.00 N ATOM 124 CA TRP A 8 2.952 3.456 -4.630 1.00 0.00 C ATOM 125 C TRP A 8 3.584 2.119 -5.148 1.00 0.00 C ATOM 126 O TRP A 8 3.867 1.985 -6.341 1.00 0.00 O ATOM 127 CB TRP A 8 3.616 4.308 -3.494 1.00 0.00 C ATOM 128 CG TRP A 8 4.466 3.605 -2.429 1.00 0.00 C ATOM 129 CD1 TRP A 8 5.829 3.264 -2.579 1.00 0.00 C ATOM 130 CD2 TRP A 8 4.092 3.103 -1.195 1.00 0.00 C ATOM 131 NE1 TRP A 8 6.312 2.537 -1.479 1.00 0.00 N ATOM 132 CE2 TRP A 8 5.218 2.446 -0.634 1.00 0.00 C ATOM 133 CE3 TRP A 8 2.857 3.133 -0.499 1.00 0.00 C ATOM 134 CZ2 TRP A 8 5.111 1.803 0.622 1.00 0.00 C ATOM 135 CZ3 TRP A 8 2.779 2.499 0.743 1.00 0.00 C ATOM 136 CH2 TRP A 8 3.887 1.842 1.292 1.00 0.00 C ATOM 0 H TRP A 8 1.060 4.147 -5.211 1.00 0.00 H new ATOM 0 HA TRP A 8 3.294 4.101 -5.439 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.245 5.059 -3.972 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.819 4.843 -2.977 1.00 0.00 H new ATOM 0 HD1 TRP A 8 6.428 3.531 -3.437 1.00 0.00 H new ATOM 0 HE1 TRP A 8 7.250 2.163 -1.336 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.997 3.634 -0.919 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.959 1.292 1.054 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.848 2.516 1.290 1.00 0.00 H new ATOM 0 HH2 TRP A 8 3.793 1.356 2.252 1.00 0.00 H new ATOM 147 N ALA A 9 3.748 1.137 -4.249 1.00 0.00 N ATOM 148 CA ALA A 9 4.097 -0.264 -4.577 1.00 0.00 C ATOM 149 C ALA A 9 3.840 -1.036 -3.260 1.00 0.00 C ATOM 150 O ALA A 9 4.525 -0.820 -2.251 1.00 0.00 O ATOM 151 CB ALA A 9 5.543 -0.456 -5.081 1.00 0.00 C ATOM 0 H ALA A 9 3.640 1.293 -3.247 1.00 0.00 H new ATOM 0 HA ALA A 9 3.497 -0.626 -5.412 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.716 -1.510 -5.298 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.693 0.131 -5.987 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.243 -0.124 -4.314 1.00 0.00 H new ATOM 157 N SER A 10 2.811 -1.901 -3.269 1.00 0.00 N ATOM 158 CA SER A 10 2.172 -2.427 -2.033 1.00 0.00 C ATOM 159 C SER A 10 3.106 -3.251 -1.102 1.00 0.00 C ATOM 160 O SER A 10 3.847 -4.128 -1.563 1.00 0.00 O ATOM 161 CB SER A 10 0.955 -3.291 -2.441 1.00 0.00 C ATOM 162 OG SER A 10 -0.014 -2.518 -3.140 1.00 0.00 O ATOM 0 H SER A 10 2.394 -2.259 -4.128 1.00 0.00 H new ATOM 0 HA SER A 10 1.883 -1.556 -1.445 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.287 -4.117 -3.069 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.502 -3.729 -1.552 1.00 0.00 H new ATOM 0 HG SER A 10 -0.712 -3.109 -3.492 1.00 0.00 H new ATOM 168 N LEU A 11 3.028 -2.973 0.218 1.00 0.00 N ATOM 169 CA LEU A 11 3.735 -3.770 1.260 1.00 0.00 C ATOM 170 C LEU A 11 3.118 -5.194 1.402 1.00 0.00 C ATOM 171 O LEU A 11 1.895 -5.370 1.344 1.00 0.00 O ATOM 172 CB LEU A 11 3.919 -2.991 2.597 1.00 0.00 C ATOM 173 CG LEU A 11 2.738 -2.553 3.520 1.00 0.00 C ATOM 174 CD1 LEU A 11 1.742 -1.578 2.865 1.00 0.00 C ATOM 175 CD2 LEU A 11 2.005 -3.712 4.221 1.00 0.00 C ATOM 0 H LEU A 11 2.481 -2.199 0.594 1.00 0.00 H new ATOM 0 HA LEU A 11 4.758 -3.934 0.920 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.580 -3.599 3.215 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.464 -2.081 2.347 1.00 0.00 H new ATOM 0 HG LEU A 11 3.250 -1.994 4.304 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.956 -1.328 3.577 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.265 -0.669 2.568 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.299 -2.046 1.986 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.201 -3.313 4.840 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.586 -4.384 3.472 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.708 -4.261 4.848 1.00 0.00 H new ATOM 187 N TRP A 12 3.992 -6.216 1.455 1.00 0.00 N ATOM 188 CA TRP A 12 3.669 -7.548 0.877 1.00 0.00 C ATOM 189 C TRP A 12 3.439 -8.594 2.004 1.00 0.00 C ATOM 190 O TRP A 12 4.302 -8.807 2.862 1.00 0.00 O ATOM 191 CB TRP A 12 4.652 -7.866 -0.299 1.00 0.00 C ATOM 192 CG TRP A 12 5.940 -8.711 -0.180 1.00 0.00 C ATOM 193 CD1 TRP A 12 6.127 -9.928 0.522 1.00 0.00 C ATOM 194 CD2 TRP A 12 7.057 -8.607 -1.008 1.00 0.00 C ATOM 195 NE1 TRP A 12 7.339 -10.556 0.188 1.00 0.00 N ATOM 196 CE2 TRP A 12 7.889 -9.735 -0.779 1.00 0.00 C ATOM 197 CE3 TRP A 12 7.381 -7.682 -2.039 1.00 0.00 C ATOM 198 CZ2 TRP A 12 9.036 -9.948 -1.580 1.00 0.00 C ATOM 199 CZ3 TRP A 12 8.527 -7.904 -2.803 1.00 0.00 C ATOM 200 CH2 TRP A 12 9.342 -9.022 -2.578 1.00 0.00 C ATOM 0 H TRP A 12 4.915 -6.155 1.884 1.00 0.00 H new ATOM 0 HA TRP A 12 2.702 -7.575 0.375 1.00 0.00 H new ATOM 0 HB2 TRP A 12 4.050 -8.347 -1.069 1.00 0.00 H new ATOM 0 HB3 TRP A 12 4.965 -6.900 -0.696 1.00 0.00 H new ATOM 0 HD1 TRP A 12 5.419 -10.327 1.233 1.00 0.00 H new ATOM 0 HE1 TRP A 12 7.724 -11.419 0.571 1.00 0.00 H new ATOM 0 HE3 TRP A 12 6.752 -6.824 -2.227 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 9.664 -10.812 -1.422 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 8.791 -7.203 -3.581 1.00 0.00 H new ATOM 0 HH2 TRP A 12 10.222 -9.169 -3.187 1.00 0.00 H new ATOM 211 N ASN A 13 2.241 -9.211 2.003 1.00 0.00 N ATOM 212 CA ASN A 13 1.819 -10.193 3.035 1.00 0.00 C ATOM 213 C ASN A 13 0.709 -11.090 2.440 1.00 0.00 C ATOM 214 O ASN A 13 0.925 -12.319 2.336 1.00 0.00 O ATOM 215 CB ASN A 13 1.434 -9.559 4.407 1.00 0.00 C ATOM 216 CG ASN A 13 0.291 -8.518 4.439 1.00 0.00 C ATOM 217 OD1 ASN A 13 -0.879 -8.859 4.616 1.00 0.00 O ATOM 218 ND2 ASN A 13 0.609 -7.236 4.342 1.00 0.00 N ATOM 219 OXT ASN A 13 -0.383 -10.585 2.091 1.00 0.00 O ATOM 0 H ASN A 13 1.533 -9.046 1.287 1.00 0.00 H new ATOM 0 HA ASN A 13 2.681 -10.810 3.288 1.00 0.00 H new ATOM 0 HB2 ASN A 13 1.164 -10.370 5.084 1.00 0.00 H new ATOM 0 HB3 ASN A 13 2.326 -9.086 4.816 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -0.117 -6.524 4.414 1.00 0.00 H new ATOM 0 HD22 ASN A 13 1.580 -6.961 4.195 1.00 0.00 H new TER 226 ASN A 13