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+ -115:sc= 0.082 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0211 USER MOD Single : A 13 ASN : amide:sc= -0.0266 K(o=-0.027,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -9.458 4.581 3.498 1.00 0.00 N ATOM 2 CA GLU A 1 -8.660 3.347 3.751 1.00 0.00 C ATOM 3 C GLU A 1 -8.159 2.769 2.419 1.00 0.00 C ATOM 4 O GLU A 1 -8.654 3.121 1.365 1.00 0.00 O ATOM 5 CB GLU A 1 -9.635 2.381 4.429 1.00 0.00 C ATOM 6 CG GLU A 1 -8.883 1.130 4.902 1.00 0.00 C ATOM 7 CD GLU A 1 -7.844 1.508 5.967 1.00 0.00 C ATOM 8 OE1 GLU A 1 -7.978 2.568 6.559 1.00 0.00 O ATOM 9 OE2 GLU A 1 -6.931 0.726 6.173 1.00 0.00 O ATOM 0 H1 GLU A 1 -8.970 5.401 3.911 1.00 0.00 H new ATOM 0 H2 GLU A 1 -9.565 4.721 2.473 1.00 0.00 H new ATOM 0 H3 GLU A 1 -10.397 4.482 3.933 1.00 0.00 H new ATOM 0 HA GLU A 1 -7.781 3.534 4.368 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -10.115 2.870 5.277 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -10.426 2.100 3.733 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -9.588 0.406 5.311 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -8.390 0.651 4.056 1.00 0.00 H new ATOM 17 N LEU A 2 -7.185 1.886 2.453 1.00 0.00 N ATOM 18 CA LEU A 2 -6.664 1.296 1.185 1.00 0.00 C ATOM 19 C LEU A 2 -6.608 -0.228 1.293 1.00 0.00 C ATOM 20 O LEU A 2 -6.423 -0.777 2.362 1.00 0.00 O ATOM 21 CB LEU A 2 -5.256 1.867 1.035 1.00 0.00 C ATOM 22 CG LEU A 2 -5.330 3.362 0.714 1.00 0.00 C ATOM 23 CD1 LEU A 2 -3.940 3.981 0.869 1.00 0.00 C ATOM 24 CD2 LEU A 2 -5.804 3.561 -0.729 1.00 0.00 C ATOM 0 H LEU A 2 -6.733 1.552 3.304 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.298 1.533 0.330 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -4.691 1.711 1.954 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -4.724 1.342 0.242 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.031 3.841 1.397 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.988 5.046 0.641 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -3.593 3.844 1.893 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -3.246 3.494 0.183 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.855 4.627 -0.952 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.103 3.081 -1.412 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.792 3.117 -0.852 1.00 0.00 H new ATOM 36 N LEU A 3 -6.762 -0.911 0.189 1.00 0.00 N ATOM 37 CA LEU A 3 -6.711 -2.395 0.205 1.00 0.00 C ATOM 38 C LEU A 3 -5.915 -2.893 -1.000 1.00 0.00 C ATOM 39 O LEU A 3 -6.116 -2.434 -2.107 1.00 0.00 O ATOM 40 CB LEU A 3 -8.170 -2.845 0.119 1.00 0.00 C ATOM 41 CG LEU A 3 -8.892 -2.481 1.416 1.00 0.00 C ATOM 42 CD1 LEU A 3 -10.387 -2.758 1.267 1.00 0.00 C ATOM 43 CD2 LEU A 3 -8.326 -3.319 2.564 1.00 0.00 C ATOM 0 H LEU A 3 -6.922 -0.496 -0.729 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.224 -2.790 1.097 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -8.660 -2.367 -0.729 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -8.221 -3.921 -0.049 1.00 0.00 H new ATOM 0 HG LEU A 3 -8.743 -1.423 1.630 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -10.899 -2.498 2.193 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -10.788 -2.159 0.450 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -10.541 -3.815 1.052 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -8.839 -3.061 3.490 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -8.474 -4.377 2.349 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.260 -3.116 2.671 1.00 0.00 H new ATOM 55 N GLU A 4 -5.015 -3.832 -0.796 1.00 0.00 N ATOM 56 CA GLU A 4 -4.192 -4.367 -1.925 1.00 0.00 C ATOM 57 C GLU A 4 -3.337 -3.251 -2.509 1.00 0.00 C ATOM 58 O GLU A 4 -3.792 -2.150 -2.745 1.00 0.00 O ATOM 59 CB GLU A 4 -5.185 -4.900 -2.950 1.00 0.00 C ATOM 60 CG GLU A 4 -4.604 -6.147 -3.604 1.00 0.00 C ATOM 61 CD GLU A 4 -5.581 -6.716 -4.646 1.00 0.00 C ATOM 62 OE1 GLU A 4 -6.713 -6.259 -4.693 1.00 0.00 O ATOM 63 OE2 GLU A 4 -5.176 -7.600 -5.382 1.00 0.00 O ATOM 0 H GLU A 4 -4.817 -4.251 0.113 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.511 -5.155 -1.604 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.134 -5.136 -2.468 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.391 -4.141 -3.704 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.655 -5.905 -4.082 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.396 -6.900 -2.844 1.00 0.00 H new ATOM 70 N LEU A 5 -2.086 -3.533 -2.720 1.00 0.00 N ATOM 71 CA LEU A 5 -1.147 -2.521 -3.261 1.00 0.00 C ATOM 72 C LEU A 5 -1.738 -1.859 -4.514 1.00 0.00 C ATOM 73 O LEU A 5 -2.431 -2.487 -5.294 1.00 0.00 O ATOM 74 CB LEU A 5 0.126 -3.286 -3.617 1.00 0.00 C ATOM 75 CG LEU A 5 0.681 -4.067 -2.409 1.00 0.00 C ATOM 76 CD1 LEU A 5 1.958 -4.799 -2.823 1.00 0.00 C ATOM 77 CD2 LEU A 5 1.002 -3.094 -1.272 1.00 0.00 C ATOM 0 H LEU A 5 -1.666 -4.444 -2.535 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.952 -1.728 -2.539 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.082 -3.978 -4.433 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.882 -2.587 -3.976 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.063 -4.788 -2.071 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.353 -5.352 -1.971 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.733 -5.493 -3.633 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.699 -4.075 -3.160 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.394 -3.648 -0.419 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.746 -2.373 -1.610 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.094 -2.568 -0.977 1.00 0.00 H new ATOM 89 N ASP A 6 -1.487 -0.593 -4.688 1.00 0.00 N ATOM 90 CA ASP A 6 -2.048 0.151 -5.865 1.00 0.00 C ATOM 91 C ASP A 6 -1.350 1.499 -5.922 1.00 0.00 C ATOM 92 O ASP A 6 -0.403 1.692 -6.663 1.00 0.00 O ATOM 93 CB ASP A 6 -3.568 0.209 -5.574 1.00 0.00 C ATOM 94 CG ASP A 6 -4.220 1.505 -6.083 1.00 0.00 C ATOM 95 OD1 ASP A 6 -3.946 1.878 -7.213 1.00 0.00 O ATOM 96 OD2 ASP A 6 -4.978 2.098 -5.334 1.00 0.00 O ATOM 0 H ASP A 6 -0.912 -0.030 -4.062 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.892 -0.299 -6.845 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.056 -0.646 -6.041 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -3.732 0.122 -4.500 1.00 0.00 H new ATOM 101 N LYS A 7 -1.742 2.389 -5.072 1.00 0.00 N ATOM 102 CA LYS A 7 -1.059 3.695 -4.953 1.00 0.00 C ATOM 103 C LYS A 7 0.424 3.405 -4.695 1.00 0.00 C ATOM 104 O LYS A 7 1.318 4.110 -5.121 1.00 0.00 O ATOM 105 CB LYS A 7 -1.726 4.315 -3.688 1.00 0.00 C ATOM 106 CG LYS A 7 -0.758 5.204 -2.936 1.00 0.00 C ATOM 107 CD LYS A 7 -0.293 6.363 -3.819 1.00 0.00 C ATOM 108 CE LYS A 7 0.557 7.328 -2.990 1.00 0.00 C ATOM 109 NZ LYS A 7 1.355 8.089 -3.989 1.00 0.00 N ATOM 0 H LYS A 7 -2.530 2.264 -4.436 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.134 4.348 -5.823 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.601 4.894 -3.982 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.077 3.519 -3.032 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.237 5.594 -2.038 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.103 4.620 -2.611 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.286 5.983 -4.661 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.154 6.886 -4.235 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.068 7.993 -2.394 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.202 6.790 -2.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.965 8.773 -3.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.945 7.430 -4.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.714 8.596 -4.632 1.00 0.00 H new ATOM 123 N TRP A 8 0.643 2.373 -3.941 1.00 0.00 N ATOM 124 CA TRP A 8 2.009 1.999 -3.551 1.00 0.00 C ATOM 125 C TRP A 8 2.685 1.148 -4.612 1.00 0.00 C ATOM 126 O TRP A 8 3.879 1.254 -4.822 1.00 0.00 O ATOM 127 CB TRP A 8 1.834 1.241 -2.219 1.00 0.00 C ATOM 128 CG TRP A 8 2.764 1.805 -1.258 1.00 0.00 C ATOM 129 CD1 TRP A 8 2.427 2.605 -0.251 1.00 0.00 C ATOM 130 CD2 TRP A 8 4.174 1.641 -1.242 1.00 0.00 C ATOM 131 NE1 TRP A 8 3.587 2.941 0.440 1.00 0.00 N ATOM 132 CE2 TRP A 8 4.704 2.357 -0.152 1.00 0.00 C ATOM 133 CE3 TRP A 8 5.027 0.924 -2.077 1.00 0.00 C ATOM 134 CZ2 TRP A 8 6.075 2.360 0.108 1.00 0.00 C ATOM 135 CZ3 TRP A 8 6.410 0.918 -1.829 1.00 0.00 C ATOM 136 CH2 TRP A 8 6.933 1.635 -0.735 1.00 0.00 C ATOM 0 H TRP A 8 -0.088 1.764 -3.574 1.00 0.00 H new ATOM 0 HA TRP A 8 2.660 2.866 -3.442 1.00 0.00 H new ATOM 0 HB2 TRP A 8 0.810 1.335 -1.859 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.027 0.177 -2.357 1.00 0.00 H new ATOM 0 HD1 TRP A 8 1.427 2.936 -0.011 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.615 3.535 1.269 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.626 0.373 -2.915 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.471 2.913 0.947 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.072 0.364 -2.477 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.996 1.627 -0.544 1.00 0.00 H new ATOM 147 N ALA A 9 1.952 0.310 -5.273 1.00 0.00 N ATOM 148 CA ALA A 9 2.597 -0.554 -6.317 1.00 0.00 C ATOM 149 C ALA A 9 3.070 0.259 -7.518 1.00 0.00 C ATOM 150 O ALA A 9 4.201 0.142 -7.952 1.00 0.00 O ATOM 151 CB ALA A 9 1.529 -1.554 -6.676 1.00 0.00 C ATOM 0 H ALA A 9 0.948 0.178 -5.148 1.00 0.00 H new ATOM 0 HA ALA A 9 3.503 -1.040 -5.956 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.909 -2.234 -7.438 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.250 -2.122 -5.789 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.654 -1.030 -7.061 1.00 0.00 H new ATOM 157 N SER A 10 2.225 1.084 -8.034 1.00 0.00 N ATOM 158 CA SER A 10 2.602 1.942 -9.197 1.00 0.00 C ATOM 159 C SER A 10 3.542 3.047 -8.715 1.00 0.00 C ATOM 160 O SER A 10 3.220 4.220 -8.745 1.00 0.00 O ATOM 161 CB SER A 10 1.294 2.541 -9.703 1.00 0.00 C ATOM 162 OG SER A 10 0.262 1.564 -9.634 1.00 0.00 O ATOM 0 H SER A 10 1.269 1.211 -7.702 1.00 0.00 H new ATOM 0 HA SER A 10 3.112 1.384 -9.982 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.025 3.411 -9.104 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.414 2.886 -10.730 1.00 0.00 H new ATOM 0 HG SER A 10 -0.578 1.952 -9.958 1.00 0.00 H new ATOM 168 N LEU A 11 4.704 2.666 -8.270 1.00 0.00 N ATOM 169 CA LEU A 11 5.695 3.649 -7.777 1.00 0.00 C ATOM 170 C LEU A 11 7.090 3.220 -8.236 1.00 0.00 C ATOM 171 O LEU A 11 7.297 2.076 -8.590 1.00 0.00 O ATOM 172 CB LEU A 11 5.606 3.592 -6.240 1.00 0.00 C ATOM 173 CG LEU A 11 4.752 4.748 -5.718 1.00 0.00 C ATOM 174 CD1 LEU A 11 4.590 4.616 -4.202 1.00 0.00 C ATOM 175 CD2 LEU A 11 5.431 6.078 -6.046 1.00 0.00 C ATOM 0 H LEU A 11 5.011 1.694 -8.228 1.00 0.00 H new ATOM 0 HA LEU A 11 5.506 4.655 -8.151 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.174 2.641 -5.928 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.605 3.645 -5.808 1.00 0.00 H new ATOM 0 HG LEU A 11 3.772 4.718 -6.193 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.981 5.439 -3.828 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.102 3.669 -3.969 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.571 4.645 -3.727 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.820 6.900 -5.673 1.00 0.00 H new ATOM 0 HD22 LEU A 11 6.413 6.112 -5.573 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.545 6.172 -7.126 1.00 0.00 H new ATOM 187 N TRP A 12 8.054 4.114 -8.215 1.00 0.00 N ATOM 188 CA TRP A 12 9.443 3.761 -8.619 1.00 0.00 C ATOM 189 C TRP A 12 9.464 3.352 -10.096 1.00 0.00 C ATOM 190 O TRP A 12 10.162 2.433 -10.485 1.00 0.00 O ATOM 191 CB TRP A 12 9.852 2.567 -7.742 1.00 0.00 C ATOM 192 CG TRP A 12 9.367 2.681 -6.298 1.00 0.00 C ATOM 193 CD1 TRP A 12 9.156 1.625 -5.461 1.00 0.00 C ATOM 194 CD2 TRP A 12 9.037 3.873 -5.514 1.00 0.00 C ATOM 195 NE1 TRP A 12 8.741 2.098 -4.232 1.00 0.00 N ATOM 196 CE2 TRP A 12 8.651 3.470 -4.212 1.00 0.00 C ATOM 197 CE3 TRP A 12 9.040 5.245 -5.797 1.00 0.00 C ATOM 198 CZ2 TRP A 12 8.285 4.396 -3.234 1.00 0.00 C ATOM 199 CZ3 TRP A 12 8.669 6.182 -4.819 1.00 0.00 C ATOM 200 CH2 TRP A 12 8.297 5.758 -3.538 1.00 0.00 C ATOM 0 H TRP A 12 7.928 5.085 -7.930 1.00 0.00 H new ATOM 0 HA TRP A 12 10.124 4.602 -8.492 1.00 0.00 H new ATOM 0 HB2 TRP A 12 9.455 1.651 -8.180 1.00 0.00 H new ATOM 0 HB3 TRP A 12 10.938 2.477 -7.747 1.00 0.00 H new ATOM 0 HD1 TRP A 12 9.292 0.585 -5.718 1.00 0.00 H new ATOM 0 HE1 TRP A 12 8.527 1.501 -3.434 1.00 0.00 H new ATOM 0 HE3 TRP A 12 9.331 5.586 -6.779 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 7.995 4.061 -2.249 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 8.671 7.236 -5.057 1.00 0.00 H new ATOM 0 HH2 TRP A 12 8.020 6.483 -2.787 1.00 0.00 H new ATOM 211 N ASN A 13 8.706 4.031 -10.919 1.00 0.00 N ATOM 212 CA ASN A 13 8.677 3.695 -12.375 1.00 0.00 C ATOM 213 C ASN A 13 8.058 4.848 -13.172 1.00 0.00 C ATOM 214 O ASN A 13 8.811 5.661 -13.681 1.00 0.00 O ATOM 215 CB ASN A 13 7.802 2.445 -12.481 1.00 0.00 C ATOM 216 CG ASN A 13 7.907 1.869 -13.896 1.00 0.00 C ATOM 217 OD1 ASN A 13 8.934 1.983 -14.536 1.00 0.00 O ATOM 218 ND2 ASN A 13 6.882 1.251 -14.415 1.00 0.00 N ATOM 219 OXT ASN A 13 6.842 4.896 -13.259 1.00 0.00 O ATOM 0 H ASN A 13 8.104 4.807 -10.644 1.00 0.00 H new ATOM 0 HA ASN A 13 9.676 3.528 -12.777 1.00 0.00 H new ATOM 0 HB2 ASN A 13 8.120 1.702 -11.750 1.00 0.00 H new ATOM 0 HB3 ASN A 13 6.765 2.693 -12.253 1.00 0.00 H new ATOM 0 HD21 ASN A 13 6.943 0.864 -15.357 1.00 0.00 H new ATOM 0 HD22 ASN A 13 6.020 1.155 -13.879 1.00 0.00 H new TER 226 ASN A 13