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 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -10.181 -8.630 -1.519 1.00 0.00 N ATOM 2 CA GLU A 1 -10.575 -8.163 -2.865 1.00 0.00 C ATOM 3 C GLU A 1 -9.478 -7.207 -3.407 1.00 0.00 C ATOM 4 O GLU A 1 -9.323 -6.076 -2.929 1.00 0.00 O ATOM 5 CB GLU A 1 -11.991 -7.529 -2.807 1.00 0.00 C ATOM 6 CG GLU A 1 -12.625 -7.254 -4.189 1.00 0.00 C ATOM 7 CD GLU A 1 -14.029 -6.649 -4.085 1.00 0.00 C ATOM 8 OE1 GLU A 1 -14.150 -5.407 -4.021 1.00 0.00 O ATOM 9 OE2 GLU A 1 -15.018 -7.416 -4.067 1.00 0.00 O ATOM 0 H1 GLU A 1 -10.910 -9.272 -1.147 1.00 0.00 H new ATOM 0 H2 GLU A 1 -9.273 -9.134 -1.578 1.00 0.00 H new ATOM 0 H3 GLU A 1 -10.082 -7.813 -0.883 1.00 0.00 H new ATOM 0 HA GLU A 1 -10.646 -8.993 -3.567 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -12.649 -8.191 -2.244 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -11.933 -6.591 -2.254 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -11.982 -6.576 -4.751 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -12.676 -8.185 -4.753 1.00 0.00 H new ATOM 17 N LEU A 2 -8.750 -7.669 -4.440 1.00 0.00 N ATOM 18 CA LEU A 2 -7.782 -6.835 -5.204 1.00 0.00 C ATOM 19 C LEU A 2 -8.538 -5.951 -6.240 1.00 0.00 C ATOM 20 O LEU A 2 -9.427 -6.443 -6.944 1.00 0.00 O ATOM 21 CB LEU A 2 -6.786 -7.792 -5.928 1.00 0.00 C ATOM 22 CG LEU A 2 -5.588 -7.140 -6.678 1.00 0.00 C ATOM 23 CD1 LEU A 2 -4.533 -6.557 -5.717 1.00 0.00 C ATOM 24 CD2 LEU A 2 -4.931 -8.143 -7.646 1.00 0.00 C ATOM 0 H LEU A 2 -8.811 -8.631 -4.775 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.239 -6.172 -4.530 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.384 -8.484 -5.188 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.351 -8.386 -6.646 1.00 0.00 H new ATOM 0 HG LEU A 2 -5.998 -6.309 -7.251 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.720 -6.115 -6.294 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.993 -5.791 -5.093 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.138 -7.352 -5.084 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.097 -7.662 -8.157 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.566 -9.004 -7.086 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.665 -8.474 -8.381 1.00 0.00 H new ATOM 36 N LEU A 3 -8.146 -4.669 -6.359 1.00 0.00 N ATOM 37 CA LEU A 3 -8.644 -3.780 -7.447 1.00 0.00 C ATOM 38 C LEU A 3 -7.485 -3.439 -8.435 1.00 0.00 C ATOM 39 O LEU A 3 -7.335 -4.124 -9.449 1.00 0.00 O ATOM 40 CB LEU A 3 -9.491 -2.587 -6.880 1.00 0.00 C ATOM 41 CG LEU A 3 -11.022 -2.871 -6.779 1.00 0.00 C ATOM 42 CD1 LEU A 3 -11.441 -3.538 -5.452 1.00 0.00 C ATOM 43 CD2 LEU A 3 -11.875 -1.612 -7.030 1.00 0.00 C ATOM 0 H LEU A 3 -7.489 -4.219 -5.722 1.00 0.00 H new ATOM 0 HA LEU A 3 -9.373 -4.299 -8.069 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -9.116 -2.330 -5.889 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -9.337 -1.715 -7.515 1.00 0.00 H new ATOM 0 HG LEU A 3 -11.219 -3.586 -7.577 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -12.518 -3.705 -5.453 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -10.926 -4.493 -5.346 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -11.175 -2.888 -4.618 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -12.932 -1.866 -6.948 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -11.626 -0.851 -6.291 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -11.671 -1.228 -8.029 1.00 0.00 H new ATOM 55 N GLU A 4 -6.696 -2.394 -8.146 1.00 0.00 N ATOM 56 CA GLU A 4 -5.667 -1.807 -9.045 1.00 0.00 C ATOM 57 C GLU A 4 -6.245 -0.732 -10.025 1.00 0.00 C ATOM 58 O GLU A 4 -7.185 -1.048 -10.757 1.00 0.00 O ATOM 59 CB GLU A 4 -4.412 -2.570 -9.589 1.00 0.00 C ATOM 60 CG GLU A 4 -4.265 -4.100 -9.437 1.00 0.00 C ATOM 61 CD GLU A 4 -2.806 -4.588 -9.465 1.00 0.00 C ATOM 62 OE1 GLU A 4 -2.028 -4.162 -10.348 1.00 0.00 O ATOM 63 OE2 GLU A 4 -2.430 -5.401 -8.592 1.00 0.00 O ATOM 0 H GLU A 4 -6.752 -1.910 -7.250 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.091 -1.374 -8.227 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -4.346 -2.350 -10.655 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.539 -2.120 -9.116 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.724 -4.408 -8.498 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.818 -4.590 -10.238 1.00 0.00 H new ATOM 70 N LEU A 5 -5.812 0.553 -10.119 1.00 0.00 N ATOM 71 CA LEU A 5 -4.504 1.074 -9.611 1.00 0.00 C ATOM 72 C LEU A 5 -4.294 1.011 -8.070 1.00 0.00 C ATOM 73 O LEU A 5 -5.108 1.514 -7.287 1.00 0.00 O ATOM 74 CB LEU A 5 -4.302 2.565 -10.025 1.00 0.00 C ATOM 75 CG LEU A 5 -4.099 2.911 -11.526 1.00 0.00 C ATOM 76 CD1 LEU A 5 -4.035 4.444 -11.693 1.00 0.00 C ATOM 77 CD2 LEU A 5 -2.830 2.270 -12.128 1.00 0.00 C ATOM 0 H LEU A 5 -6.375 1.279 -10.562 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.780 0.400 -10.069 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.169 3.124 -9.673 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.437 2.943 -9.481 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.949 2.499 -12.069 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.893 4.690 -12.745 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.966 4.888 -11.340 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.201 4.839 -11.112 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.745 2.549 -13.178 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.952 2.622 -11.586 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.896 1.185 -12.045 1.00 0.00 H new ATOM 89 N ASP A 6 -3.194 0.339 -7.680 1.00 0.00 N ATOM 90 CA ASP A 6 -2.808 0.141 -6.262 1.00 0.00 C ATOM 91 C ASP A 6 -1.583 1.044 -6.016 1.00 0.00 C ATOM 92 O ASP A 6 -0.546 0.929 -6.683 1.00 0.00 O ATOM 93 CB ASP A 6 -2.452 -1.333 -5.929 1.00 0.00 C ATOM 94 CG ASP A 6 -3.605 -2.347 -5.928 1.00 0.00 C ATOM 95 OD1 ASP A 6 -4.755 -1.990 -5.590 1.00 0.00 O ATOM 96 OD2 ASP A 6 -3.349 -3.526 -6.253 1.00 0.00 O ATOM 0 H ASP A 6 -2.542 -0.085 -8.340 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.651 0.395 -5.619 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.705 -1.671 -6.647 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.982 -1.354 -4.946 1.00 0.00 H new ATOM 101 N LYS A 7 -1.742 1.964 -5.059 1.00 0.00 N ATOM 102 CA LYS A 7 -0.809 3.100 -4.890 1.00 0.00 C ATOM 103 C LYS A 7 0.090 2.816 -3.663 1.00 0.00 C ATOM 104 O LYS A 7 -0.255 3.193 -2.541 1.00 0.00 O ATOM 105 CB LYS A 7 -1.617 4.423 -4.755 1.00 0.00 C ATOM 106 CG LYS A 7 -2.487 4.802 -5.980 1.00 0.00 C ATOM 107 CD LYS A 7 -3.477 5.946 -5.696 1.00 0.00 C ATOM 108 CE LYS A 7 -4.505 6.114 -6.828 1.00 0.00 C ATOM 109 NZ LYS A 7 -5.483 7.171 -6.519 1.00 0.00 N ATOM 0 H LYS A 7 -2.507 1.950 -4.385 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.163 3.215 -5.760 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.265 4.345 -3.882 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.918 5.237 -4.562 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.835 5.092 -6.804 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.043 3.923 -6.307 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.998 5.750 -4.759 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.926 6.878 -5.565 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.988 6.356 -7.757 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.027 5.171 -6.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.161 7.257 -7.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.993 6.928 -5.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.987 8.076 -6.389 1.00 0.00 H new ATOM 123 N TRP A 8 1.261 2.187 -3.895 1.00 0.00 N ATOM 124 CA TRP A 8 2.519 2.604 -3.218 1.00 0.00 C ATOM 125 C TRP A 8 3.753 1.943 -3.904 1.00 0.00 C ATOM 126 O TRP A 8 4.410 1.054 -3.361 1.00 0.00 O ATOM 127 CB TRP A 8 2.531 2.480 -1.652 1.00 0.00 C ATOM 128 CG TRP A 8 2.853 3.828 -0.996 1.00 0.00 C ATOM 129 CD1 TRP A 8 1.963 4.924 -0.913 1.00 0.00 C ATOM 130 CD2 TRP A 8 4.090 4.332 -0.639 1.00 0.00 C ATOM 131 NE1 TRP A 8 2.616 6.104 -0.527 1.00 0.00 N ATOM 132 CE2 TRP A 8 3.936 5.716 -0.371 1.00 0.00 C ATOM 133 CE3 TRP A 8 5.375 3.731 -0.604 1.00 0.00 C ATOM 134 CZ2 TRP A 8 5.068 6.512 -0.077 1.00 0.00 C ATOM 135 CZ3 TRP A 8 6.473 4.533 -0.289 1.00 0.00 C ATOM 136 CH2 TRP A 8 6.323 5.901 -0.033 1.00 0.00 C ATOM 0 H TRP A 8 1.368 1.400 -4.535 1.00 0.00 H new ATOM 0 HA TRP A 8 2.583 3.683 -3.358 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.561 2.125 -1.304 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.269 1.738 -1.348 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.905 4.860 -1.122 1.00 0.00 H new ATOM 0 HE1 TRP A 8 2.213 7.031 -0.393 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.500 2.679 -0.816 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 4.964 7.571 0.110 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.457 4.090 -0.242 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.194 6.495 0.203 1.00 0.00 H new ATOM 147 N ALA A 9 4.119 2.335 -5.135 1.00 0.00 N ATOM 148 CA ALA A 9 4.862 3.610 -5.373 1.00 0.00 C ATOM 149 C ALA A 9 5.224 3.745 -6.888 1.00 0.00 C ATOM 150 O ALA A 9 6.390 3.891 -7.272 1.00 0.00 O ATOM 151 CB ALA A 9 6.068 3.842 -4.421 1.00 0.00 C ATOM 0 H ALA A 9 3.921 1.802 -5.982 1.00 0.00 H new ATOM 0 HA ALA A 9 4.187 4.426 -5.113 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.548 4.790 -4.666 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.717 3.868 -3.389 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.786 3.031 -4.539 1.00 0.00 H new ATOM 157 N SER A 10 4.177 3.771 -7.741 1.00 0.00 N ATOM 158 CA SER A 10 4.279 4.115 -9.184 1.00 0.00 C ATOM 159 C SER A 10 4.385 5.661 -9.370 1.00 0.00 C ATOM 160 O SER A 10 5.473 6.160 -9.670 1.00 0.00 O ATOM 161 CB SER A 10 3.077 3.474 -9.927 1.00 0.00 C ATOM 162 OG SER A 10 3.170 2.054 -9.948 1.00 0.00 O ATOM 0 H SER A 10 3.225 3.552 -7.448 1.00 0.00 H new ATOM 0 HA SER A 10 5.190 3.708 -9.622 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.148 3.771 -9.441 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.037 3.852 -10.949 1.00 0.00 H new ATOM 0 HG SER A 10 2.397 1.683 -10.422 1.00 0.00 H new ATOM 168 N LEU A 11 3.280 6.409 -9.145 1.00 0.00 N ATOM 169 CA LEU A 11 3.247 7.895 -9.227 1.00 0.00 C ATOM 170 C LEU A 11 3.949 8.504 -7.981 1.00 0.00 C ATOM 171 O LEU A 11 3.617 8.130 -6.848 1.00 0.00 O ATOM 172 CB LEU A 11 1.782 8.437 -9.277 1.00 0.00 C ATOM 173 CG LEU A 11 0.772 7.962 -10.362 1.00 0.00 C ATOM 174 CD1 LEU A 11 1.306 8.083 -11.802 1.00 0.00 C ATOM 175 CD2 LEU A 11 0.179 6.562 -10.095 1.00 0.00 C ATOM 0 H LEU A 11 2.379 6.000 -8.900 1.00 0.00 H new ATOM 0 HA LEU A 11 3.762 8.183 -10.143 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.331 8.219 -8.309 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.849 9.522 -9.361 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.053 8.668 -10.275 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.547 7.734 -12.502 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.544 9.125 -12.015 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.205 7.476 -11.909 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.515 6.302 -10.894 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.983 5.827 -10.060 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.350 6.567 -9.142 1.00 0.00 H new ATOM 187 N TRP A 12 4.939 9.402 -8.179 1.00 0.00 N ATOM 188 CA TRP A 12 5.895 9.752 -7.094 1.00 0.00 C ATOM 189 C TRP A 12 5.322 10.743 -6.033 1.00 0.00 C ATOM 190 O TRP A 12 4.831 10.252 -5.010 1.00 0.00 O ATOM 191 CB TRP A 12 7.347 10.017 -7.627 1.00 0.00 C ATOM 192 CG TRP A 12 8.385 9.070 -6.992 1.00 0.00 C ATOM 193 CD1 TRP A 12 8.911 7.906 -7.597 1.00 0.00 C ATOM 194 CD2 TRP A 12 8.732 8.976 -5.652 1.00 0.00 C ATOM 195 NE1 TRP A 12 9.576 7.087 -6.663 1.00 0.00 N ATOM 196 CE2 TRP A 12 9.429 7.760 -5.458 1.00 0.00 C ATOM 197 CE3 TRP A 12 8.367 9.780 -4.541 1.00 0.00 C ATOM 198 CZ2 TRP A 12 9.746 7.325 -4.146 1.00 0.00 C ATOM 199 CZ3 TRP A 12 8.705 9.341 -3.260 1.00 0.00 C ATOM 200 CH2 TRP A 12 9.379 8.133 -3.066 1.00 0.00 C ATOM 0 H TRP A 12 5.100 9.891 -9.059 1.00 0.00 H new ATOM 0 HA TRP A 12 6.028 8.859 -6.483 1.00 0.00 H new ATOM 0 HB2 TRP A 12 7.362 9.895 -8.710 1.00 0.00 H new ATOM 0 HB3 TRP A 12 7.625 11.050 -7.418 1.00 0.00 H new ATOM 0 HD1 TRP A 12 8.815 7.673 -8.647 1.00 0.00 H new ATOM 0 HE1 TRP A 12 10.055 6.203 -6.833 1.00 0.00 H new ATOM 0 HE3 TRP A 12 7.839 10.711 -4.684 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 10.260 6.389 -3.985 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 8.441 9.945 -2.405 1.00 0.00 H new ATOM 0 HH2 TRP A 12 9.621 7.817 -2.062 1.00 0.00 H new ATOM 211 N ASN A 13 5.388 12.083 -6.207 1.00 0.00 N ATOM 212 CA ASN A 13 5.000 13.037 -5.124 1.00 0.00 C ATOM 213 C ASN A 13 4.450 14.363 -5.692 1.00 0.00 C ATOM 214 O ASN A 13 5.196 15.102 -6.376 1.00 0.00 O ATOM 215 CB ASN A 13 6.106 13.231 -4.041 1.00 0.00 C ATOM 216 CG ASN A 13 7.449 13.863 -4.481 1.00 0.00 C ATOM 217 OD1 ASN A 13 8.260 13.239 -5.163 1.00 0.00 O ATOM 218 ND2 ASN A 13 7.739 15.075 -4.035 1.00 0.00 N ATOM 219 OXT ASN A 13 3.322 14.747 -5.310 1.00 0.00 O ATOM 0 H ASN A 13 5.700 12.530 -7.069 1.00 0.00 H new ATOM 0 HA ASN A 13 4.174 12.572 -4.586 1.00 0.00 H new ATOM 0 HB2 ASN A 13 5.690 13.850 -3.246 1.00 0.00 H new ATOM 0 HB3 ASN A 13 6.322 12.255 -3.606 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.640 15.498 -4.256 1.00 0.00 H new ATOM 0 HD22 ASN A 13 7.061 15.586 -3.470 1.00 0.00 H new TER 226 ASN A 13