USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 130 hydrogens (2 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 ILE N :NH3+ 154:sc= -1.04 (180deg=-1.8) USER MOD Single : A 2 ASN : amide:sc= -0.702 K(o=-0.7,f=-0.17) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 0.905 4.955 -5.611 1.00 0.00 N ATOM 2 CA ILE A 1 1.103 4.365 -6.963 1.00 0.00 C ATOM 3 C ILE A 1 2.223 3.325 -6.913 1.00 0.00 C ATOM 4 O ILE A 1 3.390 3.658 -6.961 1.00 0.00 O ATOM 5 CB ILE A 1 1.478 5.465 -7.951 1.00 0.00 C ATOM 6 CG1 ILE A 1 1.640 4.864 -9.349 1.00 0.00 C ATOM 7 CG2 ILE A 1 2.795 6.095 -7.514 1.00 0.00 C ATOM 8 CD1 ILE A 1 2.149 5.939 -10.312 1.00 0.00 C ATOM 0 H1 ILE A 1 0.503 5.910 -5.704 1.00 0.00 H new ATOM 0 H2 ILE A 1 0.254 4.357 -5.063 1.00 0.00 H new ATOM 0 H3 ILE A 1 1.820 5.011 -5.119 1.00 0.00 H new ATOM 0 HA ILE A 1 0.178 3.886 -7.284 1.00 0.00 H new ATOM 0 HB ILE A 1 0.695 6.223 -7.974 1.00 0.00 H new ATOM 0 HG12 ILE A 1 2.339 4.028 -9.318 1.00 0.00 H new ATOM 0 HG13 ILE A 1 0.686 4.469 -9.699 1.00 0.00 H new ATOM 0 HG21 ILE A 1 3.072 6.883 -8.215 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.682 6.520 -6.516 1.00 0.00 H new ATOM 0 HG23 ILE A 1 3.575 5.334 -7.498 1.00 0.00 H new ATOM 0 HD11 ILE A 1 2.264 5.511 -11.308 1.00 0.00 H new ATOM 0 HD12 ILE A 1 1.434 6.761 -10.351 1.00 0.00 H new ATOM 0 HD13 ILE A 1 3.112 6.313 -9.964 1.00 0.00 H new ATOM 22 N ASN A 2 1.872 2.068 -6.817 1.00 0.00 N ATOM 23 CA ASN A 2 2.904 0.989 -6.766 1.00 0.00 C ATOM 24 C ASN A 2 3.440 0.847 -5.337 1.00 0.00 C ATOM 25 O ASN A 2 3.245 -0.162 -4.691 1.00 0.00 O ATOM 26 CB ASN A 2 4.060 1.329 -7.712 1.00 0.00 C ATOM 27 CG ASN A 2 4.487 0.070 -8.468 1.00 0.00 C ATOM 28 OD1 ASN A 2 5.663 -0.214 -8.584 1.00 0.00 O ATOM 29 ND2 ASN A 2 3.575 -0.701 -8.992 1.00 0.00 N ATOM 0 H ASN A 2 0.907 1.741 -6.771 1.00 0.00 H new ATOM 0 HA ASN A 2 2.448 0.049 -7.076 1.00 0.00 H new ATOM 0 HB2 ASN A 2 3.752 2.102 -8.416 1.00 0.00 H new ATOM 0 HB3 ASN A 2 4.901 1.729 -7.146 1.00 0.00 H new ATOM 0 HD21 ASN A 2 3.849 -1.543 -9.499 1.00 0.00 H new ATOM 0 HD22 ASN A 2 2.588 -0.462 -8.895 1.00 0.00 H new ATOM 36 N TRP A 3 4.121 1.844 -4.841 1.00 0.00 N ATOM 37 CA TRP A 3 4.674 1.758 -3.461 1.00 0.00 C ATOM 38 C TRP A 3 3.687 2.370 -2.462 1.00 0.00 C ATOM 39 O TRP A 3 3.829 2.216 -1.264 1.00 0.00 O ATOM 40 CB TRP A 3 6.000 2.516 -3.404 1.00 0.00 C ATOM 41 CG TRP A 3 6.661 2.275 -2.084 1.00 0.00 C ATOM 42 CD1 TRP A 3 7.206 3.238 -1.303 1.00 0.00 C ATOM 43 CD2 TRP A 3 6.862 1.015 -1.377 1.00 0.00 C ATOM 44 NE1 TRP A 3 7.727 2.648 -0.166 1.00 0.00 N ATOM 45 CE2 TRP A 3 7.540 1.286 -0.166 1.00 0.00 C ATOM 46 CE3 TRP A 3 6.529 -0.324 -1.661 1.00 0.00 C ATOM 47 CZ2 TRP A 3 7.875 0.277 0.729 1.00 0.00 C ATOM 48 CZ3 TRP A 3 6.865 -1.347 -0.759 1.00 0.00 C ATOM 49 CH2 TRP A 3 7.538 -1.047 0.434 1.00 0.00 C ATOM 0 H TRP A 3 4.318 2.715 -5.333 1.00 0.00 H new ATOM 0 HA TRP A 3 4.836 0.712 -3.201 1.00 0.00 H new ATOM 0 HB2 TRP A 3 6.652 2.189 -4.214 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.827 3.583 -3.546 1.00 0.00 H new ATOM 0 HD1 TRP A 3 7.230 4.293 -1.531 1.00 0.00 H new ATOM 0 HE1 TRP A 3 8.193 3.161 0.582 1.00 0.00 H new ATOM 0 HE3 TRP A 3 6.012 -0.566 -2.578 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.392 0.514 1.647 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 6.604 -2.370 -0.986 1.00 0.00 H new ATOM 0 HH2 TRP A 3 7.795 -1.837 1.124 1.00 0.00 H new ATOM 60 N LYS A 4 2.684 3.057 -2.940 1.00 0.00 N ATOM 61 CA LYS A 4 1.692 3.667 -2.011 1.00 0.00 C ATOM 62 C LYS A 4 0.418 2.823 -2.013 1.00 0.00 C ATOM 63 O LYS A 4 -0.417 2.935 -1.138 1.00 0.00 O ATOM 64 CB LYS A 4 1.368 5.084 -2.471 1.00 0.00 C ATOM 65 CG LYS A 4 0.929 5.926 -1.269 1.00 0.00 C ATOM 66 CD LYS A 4 2.130 6.699 -0.720 1.00 0.00 C ATOM 67 CE LYS A 4 1.665 8.054 -0.184 1.00 0.00 C ATOM 68 NZ LYS A 4 2.153 9.138 -1.083 1.00 0.00 N ATOM 0 H LYS A 4 2.510 3.221 -3.931 1.00 0.00 H new ATOM 0 HA LYS A 4 2.106 3.702 -1.003 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.242 5.533 -2.943 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.577 5.062 -3.221 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.142 6.619 -1.565 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.512 5.283 -0.494 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.611 6.128 0.074 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.873 6.842 -1.505 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.577 8.079 -0.124 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.044 8.207 0.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.837 10.060 -0.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.192 9.118 -1.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.771 8.994 -2.039 1.00 0.00 H new ATOM 82 N GLY A 5 0.283 1.954 -2.975 1.00 0.00 N ATOM 83 CA GLY A 5 -0.911 1.070 -3.029 1.00 0.00 C ATOM 84 C GLY A 5 -0.482 -0.306 -2.535 1.00 0.00 C ATOM 85 O GLY A 5 -1.170 -1.295 -2.704 1.00 0.00 O ATOM 0 H GLY A 5 0.954 1.818 -3.731 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.712 1.469 -2.407 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.298 1.009 -4.046 1.00 0.00 H new ATOM 89 N ILE A 6 0.668 -0.363 -1.924 1.00 0.00 N ATOM 90 CA ILE A 6 1.196 -1.644 -1.404 1.00 0.00 C ATOM 91 C ILE A 6 1.836 -1.362 -0.039 1.00 0.00 C ATOM 92 O ILE A 6 1.672 -2.112 0.903 1.00 0.00 O ATOM 93 CB ILE A 6 2.229 -2.184 -2.404 1.00 0.00 C ATOM 94 CG1 ILE A 6 1.538 -3.158 -3.361 1.00 0.00 C ATOM 95 CG2 ILE A 6 3.363 -2.913 -1.678 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.747 -2.693 -4.803 1.00 0.00 C ATOM 0 H ILE A 6 1.272 0.443 -1.763 1.00 0.00 H new ATOM 0 HA ILE A 6 0.411 -2.391 -1.284 1.00 0.00 H new ATOM 0 HB ILE A 6 2.652 -1.344 -2.956 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.942 -4.162 -3.229 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.473 -3.211 -3.136 1.00 0.00 H new ATOM 0 HG21 ILE A 6 4.082 -3.286 -2.408 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.862 -2.223 -0.997 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.954 -3.749 -1.111 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.255 -3.387 -5.484 1.00 0.00 H new ATOM 0 HD12 ILE A 6 1.322 -1.697 -4.929 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.814 -2.663 -5.025 1.00 0.00 H new ATOM 108 N ALA A 7 2.538 -0.264 0.078 1.00 0.00 N ATOM 109 CA ALA A 7 3.159 0.088 1.386 1.00 0.00 C ATOM 110 C ALA A 7 2.220 1.048 2.124 1.00 0.00 C ATOM 111 O ALA A 7 2.449 1.414 3.260 1.00 0.00 O ATOM 112 CB ALA A 7 4.511 0.768 1.150 1.00 0.00 C ATOM 0 H ALA A 7 2.707 0.402 -0.676 1.00 0.00 H new ATOM 0 HA ALA A 7 3.317 -0.812 1.980 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.962 1.024 2.109 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.170 0.089 0.609 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.365 1.676 0.564 1.00 0.00 H new ATOM 118 N ALA A 8 1.160 1.455 1.473 1.00 0.00 N ATOM 119 CA ALA A 8 0.188 2.388 2.108 1.00 0.00 C ATOM 120 C ALA A 8 -1.230 1.826 1.953 1.00 0.00 C ATOM 121 O ALA A 8 -2.133 2.183 2.683 1.00 0.00 O ATOM 122 CB ALA A 8 0.277 3.757 1.425 1.00 0.00 C ATOM 0 H ALA A 8 0.927 1.177 0.520 1.00 0.00 H new ATOM 0 HA ALA A 8 0.421 2.496 3.167 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.434 4.442 1.888 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.287 4.153 1.534 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.041 3.651 0.366 1.00 0.00 H new ATOM 128 N MET A 9 -1.433 0.935 1.017 1.00 0.00 N ATOM 129 CA MET A 9 -2.783 0.340 0.830 1.00 0.00 C ATOM 130 C MET A 9 -2.850 -0.942 1.653 1.00 0.00 C ATOM 131 O MET A 9 -3.206 -0.927 2.813 1.00 0.00 O ATOM 132 CB MET A 9 -3.005 0.014 -0.649 1.00 0.00 C ATOM 133 CG MET A 9 -4.332 -0.728 -0.814 1.00 0.00 C ATOM 134 SD MET A 9 -4.947 -0.494 -2.500 1.00 0.00 S ATOM 135 CE MET A 9 -5.195 -2.243 -2.893 1.00 0.00 C ATOM 0 H MET A 9 -0.718 0.595 0.374 1.00 0.00 H new ATOM 0 HA MET A 9 -3.553 1.040 1.152 1.00 0.00 H new ATOM 0 HB2 MET A 9 -3.014 0.932 -1.237 1.00 0.00 H new ATOM 0 HB3 MET A 9 -2.185 -0.598 -1.025 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.195 -1.790 -0.609 1.00 0.00 H new ATOM 0 HG3 MET A 9 -5.061 -0.356 -0.094 1.00 0.00 H new ATOM 0 HE1 MET A 9 -5.579 -2.337 -3.909 1.00 0.00 H new ATOM 0 HE2 MET A 9 -4.245 -2.772 -2.814 1.00 0.00 H new ATOM 0 HE3 MET A 9 -5.910 -2.675 -2.193 1.00 0.00 H new ATOM 145 N ALA A 10 -2.484 -2.053 1.077 1.00 0.00 N ATOM 146 CA ALA A 10 -2.500 -3.316 1.854 1.00 0.00 C ATOM 147 C ALA A 10 -1.799 -3.053 3.185 1.00 0.00 C ATOM 148 O ALA A 10 -2.065 -3.698 4.180 1.00 0.00 O ATOM 149 CB ALA A 10 -1.755 -4.409 1.085 1.00 0.00 C ATOM 0 H ALA A 10 -2.177 -2.138 0.108 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.525 -3.648 2.020 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.770 -5.334 1.661 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.241 -4.573 0.123 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.722 -4.100 0.922 1.00 0.00 H new ATOM 155 N LYS A 11 -0.915 -2.088 3.211 1.00 0.00 N ATOM 156 CA LYS A 11 -0.211 -1.763 4.479 1.00 0.00 C ATOM 157 C LYS A 11 -1.201 -1.069 5.414 1.00 0.00 C ATOM 158 O LYS A 11 -1.310 -1.402 6.577 1.00 0.00 O ATOM 159 CB LYS A 11 0.966 -0.826 4.189 1.00 0.00 C ATOM 160 CG LYS A 11 1.896 -0.785 5.403 1.00 0.00 C ATOM 161 CD LYS A 11 3.335 -1.043 4.952 1.00 0.00 C ATOM 162 CE LYS A 11 3.670 -2.522 5.145 1.00 0.00 C ATOM 163 NZ LYS A 11 4.707 -2.662 6.206 1.00 0.00 N ATOM 0 H LYS A 11 -0.654 -1.515 2.409 1.00 0.00 H new ATOM 0 HA LYS A 11 0.169 -2.674 4.942 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.512 -1.171 3.311 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.600 0.176 3.964 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.826 0.185 5.895 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.592 -1.535 6.133 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.455 -0.765 3.905 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.024 -0.425 5.527 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.773 -3.076 5.423 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.031 -2.949 4.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.935 -3.668 6.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.565 -2.146 5.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.346 -2.269 7.099 1.00 0.00 H new ATOM 177 N LYS A 12 -1.933 -0.112 4.910 1.00 0.00 N ATOM 178 CA LYS A 12 -2.925 0.595 5.770 1.00 0.00 C ATOM 179 C LYS A 12 -4.345 0.235 5.321 1.00 0.00 C ATOM 180 O LYS A 12 -5.134 -0.285 6.085 1.00 0.00 O ATOM 181 CB LYS A 12 -2.722 2.107 5.661 1.00 0.00 C ATOM 182 CG LYS A 12 -1.930 2.601 6.872 1.00 0.00 C ATOM 183 CD LYS A 12 -2.879 2.819 8.052 1.00 0.00 C ATOM 184 CE LYS A 12 -3.632 4.138 7.865 1.00 0.00 C ATOM 185 NZ LYS A 12 -2.951 5.209 8.646 1.00 0.00 N ATOM 0 H LYS A 12 -1.887 0.210 3.943 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.783 0.287 6.806 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.189 2.348 4.741 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.687 2.612 5.613 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.163 1.874 7.139 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.417 3.531 6.629 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.585 1.992 8.122 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.317 2.838 8.986 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.663 4.406 6.809 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.665 4.031 8.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.460 6.107 8.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.944 4.952 9.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.973 5.316 8.309 1.00 0.00 H new ATOM 199 N LEU A 13 -4.677 0.500 4.085 1.00 0.00 N ATOM 200 CA LEU A 13 -6.045 0.169 3.593 1.00 0.00 C ATOM 201 C LEU A 13 -6.333 -1.310 3.845 1.00 0.00 C ATOM 202 O LEU A 13 -7.129 -1.662 4.692 1.00 0.00 O ATOM 203 CB LEU A 13 -6.137 0.445 2.089 1.00 0.00 C ATOM 204 CG LEU A 13 -6.628 1.874 1.857 1.00 0.00 C ATOM 205 CD1 LEU A 13 -5.479 2.854 2.092 1.00 0.00 C ATOM 206 CD2 LEU A 13 -7.130 2.010 0.417 1.00 0.00 C ATOM 0 H LEU A 13 -4.060 0.931 3.396 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.772 0.784 4.122 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.161 0.305 1.623 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.819 -0.265 1.620 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.440 2.097 2.549 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.830 3.873 1.926 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.121 2.756 3.117 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.666 2.634 1.401 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.481 3.028 0.249 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -6.317 1.787 -0.274 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.950 1.311 0.250 1.00 0.00 H new ATOM 218 N LEU A 14 -5.689 -2.183 3.116 1.00 0.00 N ATOM 219 CA LEU A 14 -5.931 -3.640 3.317 1.00 0.00 C ATOM 220 C LEU A 14 -4.846 -4.213 4.231 1.00 0.00 C ATOM 221 O LEU A 14 -4.498 -5.373 4.134 1.00 0.00 O ATOM 222 CB LEU A 14 -5.894 -4.357 1.964 1.00 0.00 C ATOM 223 CG LEU A 14 -7.318 -4.521 1.429 1.00 0.00 C ATOM 224 CD1 LEU A 14 -8.179 -5.236 2.473 1.00 0.00 C ATOM 225 CD2 LEU A 14 -7.915 -3.142 1.131 1.00 0.00 C ATOM 0 H LEU A 14 -5.008 -1.950 2.393 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.909 -3.787 3.776 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.292 -3.787 1.256 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.421 -5.333 2.071 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.294 -5.112 0.513 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.193 -5.352 2.091 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.756 -6.218 2.683 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.202 -4.648 3.390 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -8.929 -3.259 0.750 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.937 -2.550 2.046 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.304 -2.634 0.385 1.00 0.00 H new HETATM 237 N NH2 A 15 -4.291 -3.440 5.124 1.00 0.00 N TER 240 NH2 A 15