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) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -0.970 -3.008 -19.968 1.00 0.00 N ATOM 2 CA GLU A 1 -1.825 -2.167 -19.103 1.00 0.00 C ATOM 3 C GLU A 1 -1.116 -2.009 -17.723 1.00 0.00 C ATOM 4 O GLU A 1 -0.221 -1.165 -17.614 1.00 0.00 O ATOM 5 CB GLU A 1 -3.281 -2.721 -19.162 1.00 0.00 C ATOM 6 CG GLU A 1 -4.336 -1.831 -18.475 1.00 0.00 C ATOM 7 CD GLU A 1 -5.755 -2.388 -18.586 1.00 0.00 C ATOM 8 OE1 GLU A 1 -6.169 -3.167 -17.700 1.00 0.00 O ATOM 9 OE2 GLU A 1 -6.464 -2.046 -19.557 1.00 0.00 O ATOM 0 H1 GLU A 1 -1.425 -3.127 -20.896 1.00 0.00 H new ATOM 0 H2 GLU A 1 -0.045 -2.550 -20.092 1.00 0.00 H new ATOM 0 H3 GLU A 1 -0.838 -3.940 -19.525 1.00 0.00 H new ATOM 0 HA GLU A 1 -1.949 -1.135 -19.432 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -3.563 -2.855 -20.206 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -3.299 -3.707 -18.698 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -4.078 -1.719 -17.422 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -4.307 -0.836 -18.918 1.00 0.00 H new ATOM 17 N LEU A 2 -1.479 -2.814 -16.698 1.00 0.00 N ATOM 18 CA LEU A 2 -0.799 -2.881 -15.368 1.00 0.00 C ATOM 19 C LEU A 2 -0.851 -1.535 -14.560 1.00 0.00 C ATOM 20 O LEU A 2 -0.011 -0.667 -14.804 1.00 0.00 O ATOM 21 CB LEU A 2 0.630 -3.505 -15.495 1.00 0.00 C ATOM 22 CG LEU A 2 1.239 -4.203 -14.243 1.00 0.00 C ATOM 23 CD1 LEU A 2 2.478 -5.028 -14.643 1.00 0.00 C ATOM 24 CD2 LEU A 2 1.622 -3.240 -13.101 1.00 0.00 C ATOM 0 H LEU A 2 -2.271 -3.453 -16.767 1.00 0.00 H new ATOM 0 HA LEU A 2 -1.378 -3.565 -14.747 1.00 0.00 H new ATOM 0 HB2 LEU A 2 0.605 -4.235 -16.304 1.00 0.00 H new ATOM 0 HB3 LEU A 2 1.314 -2.713 -15.801 1.00 0.00 H new ATOM 0 HG LEU A 2 0.448 -4.846 -13.857 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.894 -5.511 -13.759 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.190 -5.788 -15.370 1.00 0.00 H new ATOM 0 HD13 LEU A 2 3.227 -4.370 -15.083 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.038 -3.809 -12.269 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.364 -2.527 -13.460 1.00 0.00 H new ATOM 0 HD23 LEU A 2 0.735 -2.703 -12.765 1.00 0.00 H new ATOM 36 N LEU A 3 -1.716 -1.214 -13.575 1.00 0.00 N ATOM 37 CA LEU A 3 -2.862 -2.016 -13.061 1.00 0.00 C ATOM 38 C LEU A 3 -2.452 -3.179 -12.101 1.00 0.00 C ATOM 39 O LEU A 3 -1.785 -4.142 -12.490 1.00 0.00 O ATOM 40 CB LEU A 3 -3.986 -2.393 -14.082 1.00 0.00 C ATOM 41 CG LEU A 3 -5.034 -1.309 -14.472 1.00 0.00 C ATOM 42 CD1 LEU A 3 -6.034 -1.014 -13.335 1.00 0.00 C ATOM 43 CD2 LEU A 3 -4.434 0.003 -15.016 1.00 0.00 C ATOM 0 H LEU A 3 -1.632 -0.327 -13.079 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.374 -1.285 -12.435 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.501 -2.729 -14.998 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.529 -3.247 -13.676 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.576 -1.762 -15.302 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.741 -0.251 -13.661 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.575 -1.926 -13.081 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.493 -0.656 -12.459 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.238 0.697 -15.261 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.788 0.449 -14.260 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.851 -0.208 -15.913 1.00 0.00 H new ATOM 55 N GLU A 4 -2.895 -3.067 -10.836 1.00 0.00 N ATOM 56 CA GLU A 4 -2.715 -4.079 -9.759 1.00 0.00 C ATOM 57 C GLU A 4 -1.234 -4.362 -9.326 1.00 0.00 C ATOM 58 O GLU A 4 -0.712 -5.437 -9.621 1.00 0.00 O ATOM 59 CB GLU A 4 -3.525 -5.390 -10.025 1.00 0.00 C ATOM 60 CG GLU A 4 -5.058 -5.235 -10.169 1.00 0.00 C ATOM 61 CD GLU A 4 -5.764 -6.567 -10.425 1.00 0.00 C ATOM 62 OE1 GLU A 4 -5.916 -6.953 -11.606 1.00 0.00 O ATOM 63 OE2 GLU A 4 -6.172 -7.235 -9.449 1.00 0.00 O ATOM 0 H GLU A 4 -3.407 -2.245 -10.516 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.148 -3.598 -8.882 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.141 -5.850 -10.936 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.327 -6.085 -9.209 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.460 -4.784 -9.262 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.274 -4.550 -10.989 1.00 0.00 H new ATOM 70 N LEU A 5 -0.472 -3.572 -8.534 1.00 0.00 N ATOM 71 CA LEU A 5 -0.445 -2.080 -8.504 1.00 0.00 C ATOM 72 C LEU A 5 -1.713 -1.306 -8.017 1.00 0.00 C ATOM 73 O LEU A 5 -2.578 -0.958 -8.825 1.00 0.00 O ATOM 74 CB LEU A 5 0.190 -1.507 -9.810 1.00 0.00 C ATOM 75 CG LEU A 5 0.703 -0.039 -9.779 1.00 0.00 C ATOM 76 CD1 LEU A 5 1.928 0.151 -8.858 1.00 0.00 C ATOM 77 CD2 LEU A 5 1.041 0.441 -11.202 1.00 0.00 C ATOM 0 H LEU A 5 0.178 -3.975 -7.859 1.00 0.00 H new ATOM 0 HA LEU A 5 0.210 -1.867 -7.659 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.026 -2.149 -10.086 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.550 -1.587 -10.606 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.106 0.564 -9.367 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.240 1.195 -8.878 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.664 -0.129 -7.838 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.747 -0.479 -9.207 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.399 1.470 -11.164 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.816 -0.197 -11.627 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.148 0.390 -11.825 1.00 0.00 H new ATOM 89 N ASP A 6 -1.766 -0.941 -6.720 1.00 0.00 N ATOM 90 CA ASP A 6 -2.717 0.091 -6.220 1.00 0.00 C ATOM 91 C ASP A 6 -1.982 1.010 -5.199 1.00 0.00 C ATOM 92 O ASP A 6 -1.971 0.748 -3.992 1.00 0.00 O ATOM 93 CB ASP A 6 -4.016 -0.563 -5.671 1.00 0.00 C ATOM 94 CG ASP A 6 -5.133 0.445 -5.364 1.00 0.00 C ATOM 95 OD1 ASP A 6 -5.829 0.880 -6.308 1.00 0.00 O ATOM 96 OD2 ASP A 6 -5.307 0.818 -4.184 1.00 0.00 O ATOM 0 H ASP A 6 -1.167 -1.340 -5.997 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.051 0.728 -7.039 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.383 -1.288 -6.398 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -3.778 -1.116 -4.762 1.00 0.00 H new ATOM 101 N LYS A 7 -1.403 2.113 -5.718 1.00 0.00 N ATOM 102 CA LYS A 7 -0.903 3.271 -4.920 1.00 0.00 C ATOM 103 C LYS A 7 0.137 2.929 -3.805 1.00 0.00 C ATOM 104 O LYS A 7 -0.214 2.860 -2.622 1.00 0.00 O ATOM 105 CB LYS A 7 -2.098 4.146 -4.426 1.00 0.00 C ATOM 106 CG LYS A 7 -1.769 5.622 -4.099 1.00 0.00 C ATOM 107 CD LYS A 7 -1.608 6.511 -5.349 1.00 0.00 C ATOM 108 CE LYS A 7 -1.355 7.991 -5.011 1.00 0.00 C ATOM 109 NZ LYS A 7 -1.299 8.810 -6.237 1.00 0.00 N ATOM 0 H LYS A 7 -1.264 2.234 -6.721 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.303 3.871 -5.604 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.875 4.129 -5.190 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.518 3.682 -3.534 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.561 6.032 -3.472 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.849 5.660 -3.516 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.780 6.135 -5.950 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.507 6.433 -5.961 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.147 8.360 -4.359 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.419 8.088 -4.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.128 9.804 -5.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.528 8.470 -6.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.202 8.734 -6.747 1.00 0.00 H new ATOM 123 N TRP A 8 1.413 2.740 -4.194 1.00 0.00 N ATOM 124 CA TRP A 8 2.522 2.483 -3.230 1.00 0.00 C ATOM 125 C TRP A 8 3.441 3.742 -3.139 1.00 0.00 C ATOM 126 O TRP A 8 4.566 3.765 -3.647 1.00 0.00 O ATOM 127 CB TRP A 8 3.256 1.157 -3.624 1.00 0.00 C ATOM 128 CG TRP A 8 3.437 0.170 -2.465 1.00 0.00 C ATOM 129 CD1 TRP A 8 2.723 -1.037 -2.308 1.00 0.00 C ATOM 130 CD2 TRP A 8 4.264 0.257 -1.356 1.00 0.00 C ATOM 131 NE1 TRP A 8 3.094 -1.717 -1.136 1.00 0.00 N ATOM 132 CE2 TRP A 8 4.034 -0.886 -0.548 1.00 0.00 C ATOM 133 CE3 TRP A 8 5.186 1.253 -0.942 1.00 0.00 C ATOM 134 CZ2 TRP A 8 4.713 -1.034 0.685 1.00 0.00 C ATOM 135 CZ3 TRP A 8 5.850 1.081 0.274 1.00 0.00 C ATOM 136 CH2 TRP A 8 5.613 -0.043 1.077 1.00 0.00 C ATOM 0 H TRP A 8 1.710 2.759 -5.169 1.00 0.00 H new ATOM 0 HA TRP A 8 2.144 2.324 -2.220 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.695 0.667 -4.419 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.236 1.405 -4.032 1.00 0.00 H new ATOM 0 HD1 TRP A 8 1.980 -1.395 -3.005 1.00 0.00 H new ATOM 0 HE1 TRP A 8 2.751 -2.615 -0.796 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.370 2.124 -1.553 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 4.538 -1.897 1.310 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.559 1.827 0.602 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.137 -0.144 2.016 1.00 0.00 H new ATOM 147 N ALA A 9 2.923 4.805 -2.490 1.00 0.00 N ATOM 148 CA ALA A 9 3.618 6.113 -2.341 1.00 0.00 C ATOM 149 C ALA A 9 2.859 6.977 -1.295 1.00 0.00 C ATOM 150 O ALA A 9 3.392 7.217 -0.207 1.00 0.00 O ATOM 151 CB ALA A 9 3.830 6.857 -3.685 1.00 0.00 C ATOM 0 H ALA A 9 2.004 4.786 -2.049 1.00 0.00 H new ATOM 0 HA ALA A 9 4.628 5.919 -1.978 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.342 7.802 -3.501 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.434 6.241 -4.351 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.863 7.052 -4.149 1.00 0.00 H new ATOM 157 N SER A 10 1.621 7.426 -1.605 1.00 0.00 N ATOM 158 CA SER A 10 0.753 8.161 -0.643 1.00 0.00 C ATOM 159 C SER A 10 0.108 7.243 0.440 1.00 0.00 C ATOM 160 O SER A 10 0.245 7.536 1.631 1.00 0.00 O ATOM 161 CB SER A 10 -0.324 8.975 -1.403 1.00 0.00 C ATOM 162 OG SER A 10 0.259 9.937 -2.275 1.00 0.00 O ATOM 0 H SER A 10 1.194 7.293 -2.521 1.00 0.00 H new ATOM 0 HA SER A 10 1.402 8.847 -0.098 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.953 8.297 -1.979 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.972 9.479 -0.686 1.00 0.00 H new ATOM 0 HG SER A 10 -0.450 10.430 -2.739 1.00 0.00 H new ATOM 168 N LEU A 11 -0.590 6.159 0.036 1.00 0.00 N ATOM 169 CA LEU A 11 -1.248 5.217 0.976 1.00 0.00 C ATOM 170 C LEU A 11 -0.256 4.068 1.328 1.00 0.00 C ATOM 171 O LEU A 11 0.134 3.278 0.462 1.00 0.00 O ATOM 172 CB LEU A 11 -2.574 4.678 0.355 1.00 0.00 C ATOM 173 CG LEU A 11 -3.860 5.551 0.431 1.00 0.00 C ATOM 174 CD1 LEU A 11 -4.348 5.778 1.876 1.00 0.00 C ATOM 175 CD2 LEU A 11 -3.775 6.886 -0.332 1.00 0.00 C ATOM 0 H LEU A 11 -0.714 5.911 -0.945 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.512 5.731 1.900 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.382 4.469 -0.697 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.796 3.725 0.834 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.608 4.952 -0.089 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.248 6.393 1.864 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.572 4.817 2.340 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.570 6.284 2.448 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.715 7.427 -0.224 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.961 7.487 0.075 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.588 6.690 -1.388 1.00 0.00 H new ATOM 187 N TRP A 12 0.132 4.010 2.617 1.00 0.00 N ATOM 188 CA TRP A 12 1.076 3.011 3.193 1.00 0.00 C ATOM 189 C TRP A 12 2.506 2.979 2.534 1.00 0.00 C ATOM 190 O TRP A 12 2.668 2.384 1.468 1.00 0.00 O ATOM 191 CB TRP A 12 0.440 1.627 3.526 1.00 0.00 C ATOM 192 CG TRP A 12 0.162 0.640 2.386 1.00 0.00 C ATOM 193 CD1 TRP A 12 1.074 -0.317 1.894 1.00 0.00 C ATOM 194 CD2 TRP A 12 -0.995 0.461 1.643 1.00 0.00 C ATOM 195 NE1 TRP A 12 0.523 -1.075 0.847 1.00 0.00 N ATOM 196 CE2 TRP A 12 -0.752 -0.563 0.693 1.00 0.00 C ATOM 197 CE3 TRP A 12 -2.251 1.115 1.685 1.00 0.00 C ATOM 198 CZ2 TRP A 12 -1.753 -0.919 -0.242 1.00 0.00 C ATOM 199 CZ3 TRP A 12 -3.225 0.748 0.754 1.00 0.00 C ATOM 200 CH2 TRP A 12 -2.978 -0.250 -0.198 1.00 0.00 C ATOM 0 H TRP A 12 -0.208 4.673 3.313 1.00 0.00 H new ATOM 0 HA TRP A 12 1.299 3.409 4.183 1.00 0.00 H new ATOM 0 HB2 TRP A 12 1.095 1.128 4.240 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.505 1.814 4.036 1.00 0.00 H new ATOM 0 HD1 TRP A 12 2.075 -0.451 2.276 1.00 0.00 H new ATOM 0 HE1 TRP A 12 0.963 -1.830 0.321 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -2.451 1.880 2.421 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -1.573 -1.692 -0.974 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.185 1.242 0.768 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -3.748 -0.506 -0.910 1.00 0.00 H new ATOM 211 N ASN A 13 3.607 3.561 3.049 1.00 0.00 N ATOM 212 CA ASN A 13 3.657 4.359 4.304 1.00 0.00 C ATOM 213 C ASN A 13 4.782 5.416 4.198 1.00 0.00 C ATOM 214 O ASN A 13 4.495 6.615 4.415 1.00 0.00 O ATOM 215 CB ASN A 13 3.750 3.496 5.600 1.00 0.00 C ATOM 216 CG ASN A 13 4.970 2.565 5.776 1.00 0.00 C ATOM 217 OD1 ASN A 13 5.930 2.897 6.468 1.00 0.00 O ATOM 218 ND2 ASN A 13 4.886 1.332 5.304 1.00 0.00 N ATOM 219 OXT ASN A 13 5.964 5.052 3.990 1.00 0.00 O ATOM 0 H ASN A 13 4.517 3.490 2.594 1.00 0.00 H new ATOM 0 HA ASN A 13 2.702 4.874 4.407 1.00 0.00 H new ATOM 0 HB2 ASN A 13 3.724 4.174 6.453 1.00 0.00 H new ATOM 0 HB3 ASN A 13 2.852 2.881 5.654 1.00 0.00 H new ATOM 0 HD21 ASN A 13 5.619 0.654 5.514 1.00 0.00 H new ATOM 0 HD22 ASN A 13 4.088 1.059 4.730 1.00 0.00 H new TER 226 ASN A 13