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= -0.0323 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -9.337 -1.313 5.436 1.00 0.00 N ATOM 2 CA GLU A 1 -9.795 -1.588 4.053 1.00 0.00 C ATOM 3 C GLU A 1 -9.011 -2.801 3.484 1.00 0.00 C ATOM 4 O GLU A 1 -7.776 -2.837 3.533 1.00 0.00 O ATOM 5 CB GLU A 1 -9.649 -0.341 3.141 1.00 0.00 C ATOM 6 CG GLU A 1 -10.559 0.854 3.511 1.00 0.00 C ATOM 7 CD GLU A 1 -10.408 2.042 2.556 1.00 0.00 C ATOM 8 OE1 GLU A 1 -9.493 2.868 2.757 1.00 0.00 O ATOM 9 OE2 GLU A 1 -11.205 2.153 1.598 1.00 0.00 O ATOM 0 H1 GLU A 1 -9.861 -0.501 5.820 1.00 0.00 H new ATOM 0 H2 GLU A 1 -9.509 -2.148 6.031 1.00 0.00 H new ATOM 0 H3 GLU A 1 -8.320 -1.097 5.428 1.00 0.00 H new ATOM 0 HA GLU A 1 -10.857 -1.831 4.078 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -8.611 -0.009 3.169 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -9.862 -0.635 2.113 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -11.598 0.525 3.511 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -10.327 1.179 4.525 1.00 0.00 H new ATOM 17 N LEU A 2 -9.744 -3.790 2.929 1.00 0.00 N ATOM 18 CA LEU A 2 -9.157 -5.076 2.458 1.00 0.00 C ATOM 19 C LEU A 2 -8.460 -4.900 1.070 1.00 0.00 C ATOM 20 O LEU A 2 -7.281 -4.534 1.051 1.00 0.00 O ATOM 21 CB LEU A 2 -10.247 -6.187 2.582 1.00 0.00 C ATOM 22 CG LEU A 2 -9.803 -7.651 2.293 1.00 0.00 C ATOM 23 CD1 LEU A 2 -8.794 -8.193 3.327 1.00 0.00 C ATOM 24 CD2 LEU A 2 -11.026 -8.585 2.213 1.00 0.00 C ATOM 0 H LEU A 2 -10.753 -3.727 2.793 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.333 -5.413 3.086 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.654 -6.150 3.592 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.061 -5.940 1.901 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.294 -7.631 1.330 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -8.524 -9.217 3.070 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.899 -7.570 3.323 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.245 -8.175 4.319 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.694 -9.603 2.010 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.565 -8.561 3.160 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -11.686 -8.253 1.412 1.00 0.00 H new ATOM 36 N LEU A 3 -9.158 -5.122 -0.066 1.00 0.00 N ATOM 37 CA LEU A 3 -8.591 -4.899 -1.426 1.00 0.00 C ATOM 38 C LEU A 3 -8.729 -3.398 -1.801 1.00 0.00 C ATOM 39 O LEU A 3 -9.836 -2.880 -1.979 1.00 0.00 O ATOM 40 CB LEU A 3 -9.130 -5.864 -2.528 1.00 0.00 C ATOM 41 CG LEU A 3 -10.654 -6.175 -2.649 1.00 0.00 C ATOM 42 CD1 LEU A 3 -11.015 -6.597 -4.090 1.00 0.00 C ATOM 43 CD2 LEU A 3 -11.109 -7.289 -1.679 1.00 0.00 C ATOM 0 H LEU A 3 -10.121 -5.458 -0.073 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.533 -5.157 -1.381 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -8.809 -5.462 -3.489 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -8.619 -6.818 -2.395 1.00 0.00 H new ATOM 0 HG LEU A 3 -11.174 -5.254 -2.385 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -12.082 -6.809 -4.150 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -10.766 -5.790 -4.779 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -10.452 -7.491 -4.359 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -12.177 -7.466 -1.804 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -10.561 -8.206 -1.896 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -10.910 -6.981 -0.652 1.00 0.00 H new ATOM 55 N GLU A 4 -7.572 -2.711 -1.865 1.00 0.00 N ATOM 56 CA GLU A 4 -7.501 -1.234 -2.029 1.00 0.00 C ATOM 57 C GLU A 4 -6.175 -0.761 -2.692 1.00 0.00 C ATOM 58 O GLU A 4 -6.243 0.085 -3.588 1.00 0.00 O ATOM 59 CB GLU A 4 -7.753 -0.471 -0.684 1.00 0.00 C ATOM 60 CG GLU A 4 -8.966 0.482 -0.683 1.00 0.00 C ATOM 61 CD GLU A 4 -8.830 1.698 -1.604 1.00 0.00 C ATOM 62 OE1 GLU A 4 -8.178 2.690 -1.206 1.00 0.00 O ATOM 63 OE2 GLU A 4 -9.371 1.667 -2.731 1.00 0.00 O ATOM 0 H GLU A 4 -6.657 -3.158 -1.805 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.311 -0.980 -2.712 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.888 -1.205 0.111 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.860 0.104 -0.439 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.852 -0.081 -0.976 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -9.134 0.832 0.335 1.00 0.00 H new ATOM 70 N LEU A 5 -4.991 -1.236 -2.231 1.00 0.00 N ATOM 71 CA LEU A 5 -3.677 -0.641 -2.597 1.00 0.00 C ATOM 72 C LEU A 5 -3.255 -0.998 -4.055 1.00 0.00 C ATOM 73 O LEU A 5 -2.670 -2.054 -4.325 1.00 0.00 O ATOM 74 CB LEU A 5 -2.566 -1.036 -1.571 1.00 0.00 C ATOM 75 CG LEU A 5 -2.512 -0.246 -0.230 1.00 0.00 C ATOM 76 CD1 LEU A 5 -3.633 -0.622 0.762 1.00 0.00 C ATOM 77 CD2 LEU A 5 -1.142 -0.428 0.458 1.00 0.00 C ATOM 0 H LEU A 5 -4.918 -2.035 -1.601 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.798 0.442 -2.557 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.687 -2.093 -1.334 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.600 -0.929 -2.064 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.664 0.798 -0.503 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.528 -0.030 1.671 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.603 -0.421 0.308 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.560 -1.681 1.009 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.127 0.133 1.393 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.977 -1.485 0.666 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.353 -0.060 -0.198 1.00 0.00 H new ATOM 89 N ASP A 6 -3.525 -0.051 -4.968 1.00 0.00 N ATOM 90 CA ASP A 6 -2.789 0.084 -6.258 1.00 0.00 C ATOM 91 C ASP A 6 -2.001 1.451 -6.294 1.00 0.00 C ATOM 92 O ASP A 6 -1.982 2.144 -7.316 1.00 0.00 O ATOM 93 CB ASP A 6 -3.860 -0.074 -7.377 1.00 0.00 C ATOM 94 CG ASP A 6 -3.310 -0.322 -8.787 1.00 0.00 C ATOM 95 OD1 ASP A 6 -2.857 -1.454 -9.069 1.00 0.00 O ATOM 96 OD2 ASP A 6 -3.340 0.609 -9.622 1.00 0.00 O ATOM 0 H ASP A 6 -4.258 0.648 -4.843 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.020 -0.676 -6.397 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.518 -0.902 -7.112 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.473 0.827 -7.398 1.00 0.00 H new ATOM 101 N LYS A 7 -1.350 1.835 -5.171 1.00 0.00 N ATOM 102 CA LYS A 7 -0.874 3.221 -4.910 1.00 0.00 C ATOM 103 C LYS A 7 0.672 3.220 -4.724 1.00 0.00 C ATOM 104 O LYS A 7 1.407 3.698 -5.592 1.00 0.00 O ATOM 105 CB LYS A 7 -1.581 3.803 -3.646 1.00 0.00 C ATOM 106 CG LYS A 7 -3.006 4.375 -3.773 1.00 0.00 C ATOM 107 CD LYS A 7 -3.200 5.479 -2.709 1.00 0.00 C ATOM 108 CE LYS A 7 -4.638 5.977 -2.520 1.00 0.00 C ATOM 109 NZ LYS A 7 -4.644 7.109 -1.575 1.00 0.00 N ATOM 0 H LYS A 7 -1.137 1.188 -4.412 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.123 3.853 -5.763 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.611 3.013 -2.895 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.945 4.595 -3.251 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.161 4.783 -4.772 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.743 3.584 -3.634 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.837 5.103 -1.752 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.573 6.330 -2.976 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.056 6.286 -3.478 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.267 5.171 -2.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.619 7.448 -1.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.261 6.799 -0.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.057 7.880 -1.953 1.00 0.00 H new ATOM 123 N TRP A 8 1.134 2.679 -3.577 1.00 0.00 N ATOM 124 CA TRP A 8 2.565 2.540 -3.201 1.00 0.00 C ATOM 125 C TRP A 8 3.431 1.552 -4.066 1.00 0.00 C ATOM 126 O TRP A 8 4.626 1.409 -3.794 1.00 0.00 O ATOM 127 CB TRP A 8 2.456 2.184 -1.685 1.00 0.00 C ATOM 128 CG TRP A 8 3.735 1.925 -0.886 1.00 0.00 C ATOM 129 CD1 TRP A 8 4.445 2.855 -0.100 1.00 0.00 C ATOM 130 CD2 TRP A 8 4.340 0.702 -0.656 1.00 0.00 C ATOM 131 NE1 TRP A 8 5.492 2.240 0.614 1.00 0.00 N ATOM 132 CE2 TRP A 8 5.404 0.903 0.255 1.00 0.00 C ATOM 133 CE3 TRP A 8 4.036 -0.597 -1.137 1.00 0.00 C ATOM 134 CZ2 TRP A 8 6.172 -0.202 0.702 1.00 0.00 C ATOM 135 CZ3 TRP A 8 4.815 -1.668 -0.695 1.00 0.00 C ATOM 136 CH2 TRP A 8 5.863 -1.474 0.211 1.00 0.00 C ATOM 0 H TRP A 8 0.505 2.314 -2.862 1.00 0.00 H new ATOM 0 HA TRP A 8 3.138 3.446 -3.401 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.922 2.998 -1.194 1.00 0.00 H new ATOM 0 HB3 TRP A 8 1.831 1.295 -1.601 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.215 3.909 -0.051 1.00 0.00 H new ATOM 0 HE1 TRP A 8 6.161 2.677 1.249 1.00 0.00 H new ATOM 0 HE3 TRP A 8 3.221 -0.754 -1.829 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.979 -0.064 1.407 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 4.605 -2.663 -1.059 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.445 -2.323 0.538 1.00 0.00 H new ATOM 147 N ALA A 9 2.867 0.927 -5.123 1.00 0.00 N ATOM 148 CA ALA A 9 3.603 0.086 -6.086 1.00 0.00 C ATOM 149 C ALA A 9 4.440 0.915 -7.107 1.00 0.00 C ATOM 150 O ALA A 9 4.046 1.110 -8.260 1.00 0.00 O ATOM 151 CB ALA A 9 2.548 -0.806 -6.779 1.00 0.00 C ATOM 0 H ALA A 9 1.871 0.995 -5.332 1.00 0.00 H new ATOM 0 HA ALA A 9 4.346 -0.519 -5.567 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.039 -1.453 -7.506 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.042 -1.418 -6.032 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.818 -0.177 -7.288 1.00 0.00 H new ATOM 157 N SER A 10 5.656 1.330 -6.703 1.00 0.00 N ATOM 158 CA SER A 10 6.881 0.799 -7.350 1.00 0.00 C ATOM 159 C SER A 10 8.104 0.900 -6.388 1.00 0.00 C ATOM 160 O SER A 10 8.534 -0.131 -5.866 1.00 0.00 O ATOM 161 CB SER A 10 7.141 1.217 -8.831 1.00 0.00 C ATOM 162 OG SER A 10 7.870 2.430 -8.978 1.00 0.00 O ATOM 0 H SER A 10 5.820 2.007 -5.958 1.00 0.00 H new ATOM 0 HA SER A 10 6.689 -0.262 -7.510 1.00 0.00 H new ATOM 0 HB2 SER A 10 7.686 0.417 -9.332 1.00 0.00 H new ATOM 0 HB3 SER A 10 6.183 1.318 -9.341 1.00 0.00 H new ATOM 0 HG SER A 10 7.994 2.624 -9.931 1.00 0.00 H new ATOM 168 N LEU A 11 8.733 2.094 -6.233 1.00 0.00 N ATOM 169 CA LEU A 11 10.206 2.227 -5.979 1.00 0.00 C ATOM 170 C LEU A 11 11.082 1.587 -7.116 1.00 0.00 C ATOM 171 O LEU A 11 10.693 0.606 -7.760 1.00 0.00 O ATOM 172 CB LEU A 11 10.690 1.781 -4.553 1.00 0.00 C ATOM 173 CG LEU A 11 10.708 2.810 -3.388 1.00 0.00 C ATOM 174 CD1 LEU A 11 11.669 3.996 -3.624 1.00 0.00 C ATOM 175 CD2 LEU A 11 9.310 3.294 -2.965 1.00 0.00 C ATOM 0 H LEU A 11 8.245 2.989 -6.279 1.00 0.00 H new ATOM 0 HA LEU A 11 10.366 3.305 -6.000 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.060 0.948 -4.241 1.00 0.00 H new ATOM 0 HB3 LEU A 11 11.703 1.393 -4.660 1.00 0.00 H new ATOM 0 HG LEU A 11 11.108 2.246 -2.546 1.00 0.00 H new ATOM 0 HD11 LEU A 11 11.629 4.673 -2.770 1.00 0.00 H new ATOM 0 HD12 LEU A 11 12.686 3.622 -3.743 1.00 0.00 H new ATOM 0 HD13 LEU A 11 11.372 4.531 -4.526 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.404 4.009 -2.148 1.00 0.00 H new ATOM 0 HD22 LEU A 11 8.819 3.773 -3.812 1.00 0.00 H new ATOM 0 HD23 LEU A 11 8.715 2.443 -2.635 1.00 0.00 H new ATOM 187 N TRP A 12 12.312 2.110 -7.298 1.00 0.00 N ATOM 188 CA TRP A 12 13.410 1.413 -8.033 1.00 0.00 C ATOM 189 C TRP A 12 13.325 1.591 -9.582 1.00 0.00 C ATOM 190 O TRP A 12 14.070 2.405 -10.132 1.00 0.00 O ATOM 191 CB TRP A 12 13.683 -0.041 -7.518 1.00 0.00 C ATOM 192 CG TRP A 12 15.148 -0.483 -7.515 1.00 0.00 C ATOM 193 CD1 TRP A 12 15.906 -0.868 -8.641 1.00 0.00 C ATOM 194 CD2 TRP A 12 15.992 -0.637 -6.426 1.00 0.00 C ATOM 195 NE1 TRP A 12 17.211 -1.257 -8.281 1.00 0.00 N ATOM 196 CE2 TRP A 12 17.240 -1.110 -6.903 1.00 0.00 C ATOM 197 CE3 TRP A 12 15.787 -0.432 -5.035 1.00 0.00 C ATOM 198 CZ2 TRP A 12 18.290 -1.384 -5.994 1.00 0.00 C ATOM 199 CZ3 TRP A 12 16.838 -0.709 -4.160 1.00 0.00 C ATOM 200 CH2 TRP A 12 18.070 -1.177 -4.631 1.00 0.00 C ATOM 0 H TRP A 12 12.581 3.027 -6.943 1.00 0.00 H new ATOM 0 HA TRP A 12 14.332 1.934 -7.776 1.00 0.00 H new ATOM 0 HB2 TRP A 12 13.296 -0.125 -6.503 1.00 0.00 H new ATOM 0 HB3 TRP A 12 13.114 -0.737 -8.135 1.00 0.00 H new ATOM 0 HD1 TRP A 12 15.532 -0.865 -9.654 1.00 0.00 H new ATOM 0 HE1 TRP A 12 17.962 -1.574 -8.894 1.00 0.00 H new ATOM 0 HE3 TRP A 12 14.840 -0.070 -4.664 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 19.244 -1.746 -6.348 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 16.698 -0.559 -3.100 1.00 0.00 H new ATOM 0 HH2 TRP A 12 18.864 -1.381 -3.928 1.00 0.00 H new ATOM 211 N ASN A 13 12.420 0.862 -10.273 1.00 0.00 N ATOM 212 CA ASN A 13 12.172 1.036 -11.733 1.00 0.00 C ATOM 213 C ASN A 13 11.344 2.309 -12.044 1.00 0.00 C ATOM 214 O ASN A 13 11.744 3.072 -12.952 1.00 0.00 O ATOM 215 CB ASN A 13 11.562 -0.245 -12.376 1.00 0.00 C ATOM 216 CG ASN A 13 10.165 -0.707 -11.894 1.00 0.00 C ATOM 217 OD1 ASN A 13 9.134 -0.211 -12.348 1.00 0.00 O ATOM 218 ND2 ASN A 13 10.102 -1.699 -11.020 1.00 0.00 N ATOM 219 OXT ASN A 13 10.281 2.531 -11.418 1.00 0.00 O ATOM 0 H ASN A 13 11.842 0.140 -9.843 1.00 0.00 H new ATOM 0 HA ASN A 13 13.145 1.187 -12.201 1.00 0.00 H new ATOM 0 HB2 ASN A 13 11.507 -0.084 -13.453 1.00 0.00 H new ATOM 0 HB3 ASN A 13 12.260 -1.066 -12.211 1.00 0.00 H new ATOM 0 HD21 ASN A 13 9.195 -2.057 -10.719 1.00 0.00 H new ATOM 0 HD22 ASN A 13 10.960 -2.106 -10.648 1.00 0.00 H new TER 226 ASN A 13