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 -14:sc= 0.727 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -16.050 2.206 2.881 1.00 0.00 N ATOM 2 CA GLU A 1 -15.390 1.794 1.621 1.00 0.00 C ATOM 3 C GLU A 1 -13.875 1.579 1.883 1.00 0.00 C ATOM 4 O GLU A 1 -13.145 2.524 2.204 1.00 0.00 O ATOM 5 CB GLU A 1 -15.678 2.841 0.512 1.00 0.00 C ATOM 6 CG GLU A 1 -15.212 2.422 -0.903 1.00 0.00 C ATOM 7 CD GLU A 1 -15.506 3.482 -1.965 1.00 0.00 C ATOM 8 OE1 GLU A 1 -14.685 4.408 -2.138 1.00 0.00 O ATOM 9 OE2 GLU A 1 -16.560 3.392 -2.632 1.00 0.00 O ATOM 0 H1 GLU A 1 -17.065 2.351 2.710 1.00 0.00 H new ATOM 0 H2 GLU A 1 -15.922 1.464 3.598 1.00 0.00 H new ATOM 0 H3 GLU A 1 -15.626 3.093 3.221 1.00 0.00 H new ATOM 0 HA GLU A 1 -15.792 0.845 1.265 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -16.750 3.037 0.485 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.189 3.778 0.779 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -14.141 2.223 -0.883 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -15.704 1.490 -1.181 1.00 0.00 H new ATOM 17 N LEU A 2 -13.409 0.331 1.688 1.00 0.00 N ATOM 18 CA LEU A 2 -11.960 -0.001 1.678 1.00 0.00 C ATOM 19 C LEU A 2 -11.468 0.020 0.202 1.00 0.00 C ATOM 20 O LEU A 2 -11.909 -0.788 -0.624 1.00 0.00 O ATOM 21 CB LEU A 2 -11.742 -1.372 2.379 1.00 0.00 C ATOM 22 CG LEU A 2 -10.268 -1.839 2.568 1.00 0.00 C ATOM 23 CD1 LEU A 2 -9.455 -0.928 3.509 1.00 0.00 C ATOM 24 CD2 LEU A 2 -10.223 -3.291 3.084 1.00 0.00 C ATOM 0 H LEU A 2 -14.016 -0.474 1.534 1.00 0.00 H new ATOM 0 HA LEU A 2 -11.373 0.729 2.234 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.213 -1.330 3.361 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.269 -2.134 1.805 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.803 -1.778 1.584 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -8.438 -1.310 3.596 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.429 0.083 3.103 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.922 -0.912 4.494 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.185 -3.600 3.210 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.739 -3.353 4.042 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.713 -3.948 2.365 1.00 0.00 H new ATOM 36 N LEU A 3 -10.549 0.950 -0.111 1.00 0.00 N ATOM 37 CA LEU A 3 -10.027 1.145 -1.490 1.00 0.00 C ATOM 38 C LEU A 3 -8.941 0.070 -1.796 1.00 0.00 C ATOM 39 O LEU A 3 -7.913 -0.009 -1.114 1.00 0.00 O ATOM 40 CB LEU A 3 -9.469 2.590 -1.674 1.00 0.00 C ATOM 41 CG LEU A 3 -10.456 3.791 -1.790 1.00 0.00 C ATOM 42 CD1 LEU A 3 -11.410 3.683 -2.997 1.00 0.00 C ATOM 43 CD2 LEU A 3 -11.245 4.102 -0.503 1.00 0.00 C ATOM 0 H LEU A 3 -10.144 1.588 0.574 1.00 0.00 H new ATOM 0 HA LEU A 3 -10.844 1.023 -2.201 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -8.807 2.793 -0.832 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -8.851 2.588 -2.572 1.00 0.00 H new ATOM 0 HG LEU A 3 -9.794 4.641 -1.959 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -12.069 4.551 -3.018 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -10.829 3.646 -3.918 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -12.007 2.775 -2.909 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -11.906 4.951 -0.677 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -11.839 3.232 -0.221 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -10.549 4.342 0.301 1.00 0.00 H new ATOM 55 N GLU A 4 -9.215 -0.776 -2.806 1.00 0.00 N ATOM 56 CA GLU A 4 -8.449 -2.028 -3.046 1.00 0.00 C ATOM 57 C GLU A 4 -7.085 -1.787 -3.762 1.00 0.00 C ATOM 58 O GLU A 4 -6.040 -1.942 -3.123 1.00 0.00 O ATOM 59 CB GLU A 4 -9.398 -3.044 -3.749 1.00 0.00 C ATOM 60 CG GLU A 4 -8.832 -4.476 -3.888 1.00 0.00 C ATOM 61 CD GLU A 4 -9.769 -5.416 -4.647 1.00 0.00 C ATOM 62 OE1 GLU A 4 -9.689 -5.468 -5.895 1.00 0.00 O ATOM 63 OE2 GLU A 4 -10.584 -6.110 -4.002 1.00 0.00 O ATOM 0 H GLU A 4 -9.966 -0.619 -3.478 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.133 -2.464 -2.098 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.333 -3.091 -3.191 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.639 -2.666 -4.743 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.873 -4.433 -4.404 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.642 -4.884 -2.895 1.00 0.00 H new ATOM 70 N LEU A 5 -7.088 -1.454 -5.070 1.00 0.00 N ATOM 71 CA LEU A 5 -5.863 -1.499 -5.917 1.00 0.00 C ATOM 72 C LEU A 5 -5.007 -0.192 -5.871 1.00 0.00 C ATOM 73 O LEU A 5 -5.190 0.694 -5.029 1.00 0.00 O ATOM 74 CB LEU A 5 -6.262 -2.055 -7.328 1.00 0.00 C ATOM 75 CG LEU A 5 -6.233 -3.608 -7.443 1.00 0.00 C ATOM 76 CD1 LEU A 5 -6.992 -4.098 -8.689 1.00 0.00 C ATOM 77 CD2 LEU A 5 -4.793 -4.171 -7.467 1.00 0.00 C ATOM 0 H LEU A 5 -7.924 -1.150 -5.569 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.138 -2.200 -5.503 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.265 -1.704 -7.572 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -5.587 -1.636 -8.074 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.732 -3.982 -6.549 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.950 -5.186 -8.736 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -8.032 -3.777 -8.631 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.532 -3.678 -9.584 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.828 -5.257 -7.548 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.256 -3.761 -8.322 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.278 -3.892 -6.548 1.00 0.00 H new ATOM 89 N ASP A 6 -3.932 -0.178 -6.673 1.00 0.00 N ATOM 90 CA ASP A 6 -2.574 0.102 -6.144 1.00 0.00 C ATOM 91 C ASP A 6 -2.203 1.613 -6.164 1.00 0.00 C ATOM 92 O ASP A 6 -2.260 2.273 -7.207 1.00 0.00 O ATOM 93 CB ASP A 6 -1.592 -0.759 -6.991 1.00 0.00 C ATOM 94 CG ASP A 6 -0.204 -0.979 -6.375 1.00 0.00 C ATOM 95 OD1 ASP A 6 0.562 -0.002 -6.222 1.00 0.00 O ATOM 96 OD2 ASP A 6 0.129 -2.141 -6.054 1.00 0.00 O ATOM 0 H ASP A 6 -3.967 -0.354 -7.677 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.521 -0.163 -5.088 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.050 -1.732 -7.168 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.467 -0.284 -7.964 1.00 0.00 H new ATOM 101 N LYS A 7 -1.749 2.118 -5.002 1.00 0.00 N ATOM 102 CA LYS A 7 -0.951 3.370 -4.934 1.00 0.00 C ATOM 103 C LYS A 7 0.131 3.187 -3.827 1.00 0.00 C ATOM 104 O LYS A 7 -0.043 3.619 -2.683 1.00 0.00 O ATOM 105 CB LYS A 7 -1.869 4.609 -4.730 1.00 0.00 C ATOM 106 CG LYS A 7 -1.121 5.959 -4.821 1.00 0.00 C ATOM 107 CD LYS A 7 -2.026 7.176 -4.557 1.00 0.00 C ATOM 108 CE LYS A 7 -1.236 8.496 -4.575 1.00 0.00 C ATOM 109 NZ LYS A 7 -2.118 9.646 -4.296 1.00 0.00 N ATOM 0 H LYS A 7 -1.918 1.683 -4.095 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.438 3.563 -5.876 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.660 4.591 -5.479 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.351 4.536 -3.755 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.302 5.962 -4.102 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.676 6.054 -5.812 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.812 7.214 -5.311 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.517 7.060 -3.591 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.439 8.457 -3.833 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.760 8.626 -5.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.560 10.524 -4.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.864 9.695 -5.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.552 9.531 -3.358 1.00 0.00 H new ATOM 123 N TRP A 8 1.260 2.556 -4.196 1.00 0.00 N ATOM 124 CA TRP A 8 2.428 2.373 -3.291 1.00 0.00 C ATOM 125 C TRP A 8 3.668 2.109 -4.187 1.00 0.00 C ATOM 126 O TRP A 8 3.787 1.047 -4.808 1.00 0.00 O ATOM 127 CB TRP A 8 2.269 1.329 -2.135 1.00 0.00 C ATOM 128 CG TRP A 8 1.332 0.121 -2.314 1.00 0.00 C ATOM 129 CD1 TRP A 8 1.614 -1.069 -3.018 1.00 0.00 C ATOM 130 CD2 TRP A 8 0.050 -0.043 -1.809 1.00 0.00 C ATOM 131 NE1 TRP A 8 0.539 -1.977 -2.956 1.00 0.00 N ATOM 132 CE2 TRP A 8 -0.425 -1.313 -2.216 1.00 0.00 C ATOM 133 CE3 TRP A 8 -0.766 0.807 -1.016 1.00 0.00 C ATOM 134 CZ2 TRP A 8 -1.723 -1.741 -1.842 1.00 0.00 C ATOM 135 CZ3 TRP A 8 -2.039 0.363 -0.657 1.00 0.00 C ATOM 136 CH2 TRP A 8 -2.511 -0.889 -1.064 1.00 0.00 C ATOM 0 H TRP A 8 1.397 2.157 -5.125 1.00 0.00 H new ATOM 0 HA TRP A 8 2.540 3.292 -2.716 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.262 0.939 -1.911 1.00 0.00 H new ATOM 0 HB3 TRP A 8 1.933 1.872 -1.251 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.540 -1.260 -3.540 1.00 0.00 H new ATOM 0 HE1 TRP A 8 0.483 -2.911 -3.363 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.409 1.775 -0.698 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -2.096 -2.706 -2.152 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -2.671 0.998 -0.054 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -3.502 -1.203 -0.772 1.00 0.00 H new ATOM 147 N ALA A 9 4.583 3.104 -4.240 1.00 0.00 N ATOM 148 CA ALA A 9 5.832 3.078 -5.054 1.00 0.00 C ATOM 149 C ALA A 9 5.620 3.279 -6.588 1.00 0.00 C ATOM 150 O ALA A 9 4.567 2.953 -7.144 1.00 0.00 O ATOM 151 CB ALA A 9 6.763 1.888 -4.717 1.00 0.00 C ATOM 0 H ALA A 9 4.476 3.968 -3.709 1.00 0.00 H new ATOM 0 HA ALA A 9 6.367 3.974 -4.739 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.652 1.932 -5.346 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.058 1.942 -3.669 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.236 0.951 -4.898 1.00 0.00 H new ATOM 157 N SER A 10 6.660 3.827 -7.254 1.00 0.00 N ATOM 158 CA SER A 10 6.721 4.031 -8.730 1.00 0.00 C ATOM 159 C SER A 10 5.661 5.019 -9.310 1.00 0.00 C ATOM 160 O SER A 10 4.602 4.605 -9.793 1.00 0.00 O ATOM 161 CB SER A 10 6.887 2.716 -9.536 1.00 0.00 C ATOM 162 OG SER A 10 5.711 1.912 -9.525 1.00 0.00 O ATOM 0 H SER A 10 7.502 4.149 -6.776 1.00 0.00 H new ATOM 0 HA SER A 10 7.658 4.568 -8.881 1.00 0.00 H new ATOM 0 HB2 SER A 10 7.148 2.957 -10.567 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.717 2.144 -9.122 1.00 0.00 H new ATOM 0 HG SER A 10 5.102 2.233 -8.828 1.00 0.00 H new ATOM 168 N LEU A 11 5.980 6.326 -9.274 1.00 0.00 N ATOM 169 CA LEU A 11 5.195 7.382 -9.970 1.00 0.00 C ATOM 170 C LEU A 11 6.054 7.830 -11.188 1.00 0.00 C ATOM 171 O LEU A 11 7.047 8.549 -11.027 1.00 0.00 O ATOM 172 CB LEU A 11 4.862 8.571 -9.017 1.00 0.00 C ATOM 173 CG LEU A 11 3.721 8.422 -7.967 1.00 0.00 C ATOM 174 CD1 LEU A 11 2.338 8.180 -8.604 1.00 0.00 C ATOM 175 CD2 LEU A 11 4.002 7.390 -6.859 1.00 0.00 C ATOM 0 H LEU A 11 6.786 6.687 -8.765 1.00 0.00 H new ATOM 0 HA LEU A 11 4.228 7.002 -10.300 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.774 8.818 -8.474 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.620 9.431 -9.641 1.00 0.00 H new ATOM 0 HG LEU A 11 3.697 9.396 -7.478 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.588 8.085 -7.819 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.083 9.020 -9.250 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.364 7.264 -9.194 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.155 7.353 -6.173 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.150 6.407 -7.306 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.899 7.679 -6.312 1.00 0.00 H new ATOM 187 N TRP A 12 5.687 7.353 -12.392 1.00 0.00 N ATOM 188 CA TRP A 12 6.535 7.487 -13.608 1.00 0.00 C ATOM 189 C TRP A 12 5.633 7.812 -14.834 1.00 0.00 C ATOM 190 O TRP A 12 4.679 7.085 -15.129 1.00 0.00 O ATOM 191 CB TRP A 12 7.341 6.170 -13.810 1.00 0.00 C ATOM 192 CG TRP A 12 8.557 6.303 -14.736 1.00 0.00 C ATOM 193 CD1 TRP A 12 8.545 6.232 -16.146 1.00 0.00 C ATOM 194 CD2 TRP A 12 9.881 6.508 -14.386 1.00 0.00 C ATOM 195 NE1 TRP A 12 9.835 6.392 -16.688 1.00 0.00 N ATOM 196 CE2 TRP A 12 10.648 6.558 -15.578 1.00 0.00 C ATOM 197 CE3 TRP A 12 10.509 6.651 -13.121 1.00 0.00 C ATOM 198 CZ2 TRP A 12 12.049 6.748 -15.513 1.00 0.00 C ATOM 199 CZ3 TRP A 12 11.891 6.835 -13.083 1.00 0.00 C ATOM 200 CH2 TRP A 12 12.650 6.884 -14.259 1.00 0.00 C ATOM 0 H TRP A 12 4.805 6.868 -12.557 1.00 0.00 H new ATOM 0 HA TRP A 12 7.246 8.305 -13.495 1.00 0.00 H new ATOM 0 HB2 TRP A 12 7.679 5.813 -12.837 1.00 0.00 H new ATOM 0 HB3 TRP A 12 6.674 5.409 -14.215 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.655 6.074 -16.737 1.00 0.00 H new ATOM 0 HE1 TRP A 12 10.108 6.387 -17.671 1.00 0.00 H new ATOM 0 HE3 TRP A 12 9.930 6.618 -12.210 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 12.642 6.787 -16.415 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 12.385 6.942 -12.129 1.00 0.00 H new ATOM 0 HH2 TRP A 12 13.718 7.029 -14.195 1.00 0.00 H new ATOM 211 N ASN A 13 5.981 8.889 -15.563 1.00 0.00 N ATOM 212 CA ASN A 13 5.314 9.260 -16.841 1.00 0.00 C ATOM 213 C ASN A 13 6.018 8.605 -18.057 1.00 0.00 C ATOM 214 O ASN A 13 7.248 8.769 -18.230 1.00 0.00 O ATOM 215 CB ASN A 13 5.145 10.801 -16.970 1.00 0.00 C ATOM 216 CG ASN A 13 6.415 11.675 -17.077 1.00 0.00 C ATOM 217 OD1 ASN A 13 6.877 12.002 -18.169 1.00 0.00 O ATOM 218 ND2 ASN A 13 6.925 12.176 -15.964 1.00 0.00 N ATOM 219 OXT ASN A 13 5.330 7.924 -18.848 1.00 0.00 O ATOM 0 H ASN A 13 6.728 9.528 -15.291 1.00 0.00 H new ATOM 0 HA ASN A 13 4.303 8.854 -16.830 1.00 0.00 H new ATOM 0 HB2 ASN A 13 4.534 10.995 -17.851 1.00 0.00 H new ATOM 0 HB3 ASN A 13 4.577 11.146 -16.106 1.00 0.00 H new ATOM 0 HD21 ASN A 13 7.703 12.835 -16.011 1.00 0.00 H new ATOM 0 HD22 ASN A 13 6.541 11.904 -15.059 1.00 0.00 H new TER 226 ASN A 13