USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 128 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+ -149:sc= -1.05 (180deg=-2.57!) USER MOD Single : A 2 ASN : amide:sc= -0.145 K(o=-0.14,f=-1.6!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl 157:sc= -0.0652 (180deg=-0.524) USER MOD Single : A 11 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0255) USER MOD Single : A 12 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0202) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -11.132 4.492 0.508 1.00 0.00 N ATOM 2 CA ILE A 1 -9.719 4.198 0.675 1.00 0.00 C ATOM 3 C ILE A 1 -9.560 2.997 1.609 1.00 0.00 C ATOM 4 O ILE A 1 -9.817 3.099 2.808 1.00 0.00 O ATOM 5 CB ILE A 1 -8.965 5.445 1.143 1.00 0.00 C ATOM 6 CG1 ILE A 1 -9.021 6.549 0.085 1.00 0.00 C ATOM 7 CG2 ILE A 1 -7.527 5.100 1.536 1.00 0.00 C ATOM 8 CD1 ILE A 1 -10.232 7.458 0.304 1.00 0.00 C ATOM 0 H1 ILE A 1 -11.294 4.890 -0.439 1.00 0.00 H new ATOM 0 H2 ILE A 1 -11.684 3.617 0.615 1.00 0.00 H new ATOM 0 H3 ILE A 1 -11.431 5.180 1.229 1.00 0.00 H new ATOM 0 HA ILE A 1 -9.271 3.922 -0.280 1.00 0.00 H new ATOM 0 HB ILE A 1 -9.460 5.829 2.035 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -8.106 7.141 0.123 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -9.071 6.103 -0.908 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -7.013 6.003 1.865 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -7.536 4.372 2.347 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -7.006 4.679 0.676 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -10.248 8.234 -0.461 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -11.146 6.868 0.241 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -10.166 7.921 1.289 1.00 0.00 H new ATOM 20 N ASN A 2 -9.137 1.886 1.025 1.00 0.00 N ATOM 21 CA ASN A 2 -8.941 0.666 1.789 1.00 0.00 C ATOM 22 C ASN A 2 -7.479 0.575 2.231 1.00 0.00 C ATOM 23 O ASN A 2 -6.571 0.684 1.409 1.00 0.00 O ATOM 24 CB ASN A 2 -9.257 -0.570 0.945 1.00 0.00 C ATOM 25 CG ASN A 2 -10.670 -1.084 1.232 1.00 0.00 C ATOM 26 OD1 ASN A 2 -11.489 -0.416 1.843 1.00 0.00 O ATOM 27 ND2 ASN A 2 -10.908 -2.304 0.760 1.00 0.00 N ATOM 0 H ASN A 2 -8.924 1.805 0.031 1.00 0.00 H new ATOM 0 HA ASN A 2 -9.610 0.696 2.649 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -9.163 -0.326 -0.113 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -8.531 -1.355 1.157 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -11.821 -2.736 0.901 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -10.177 -2.808 0.257 1.00 0.00 H new ATOM 34 N TRP A 3 -7.297 0.377 3.528 1.00 0.00 N ATOM 35 CA TRP A 3 -5.961 0.271 4.089 1.00 0.00 C ATOM 36 C TRP A 3 -5.224 -0.846 3.347 1.00 0.00 C ATOM 37 O TRP A 3 -4.043 -0.710 3.029 1.00 0.00 O ATOM 38 CB TRP A 3 -6.017 0.047 5.602 1.00 0.00 C ATOM 39 CG TRP A 3 -5.432 1.198 6.423 1.00 0.00 C ATOM 40 CD1 TRP A 3 -6.092 2.170 7.068 1.00 0.00 C ATOM 41 CD2 TRP A 3 -4.033 1.458 6.664 1.00 0.00 C ATOM 42 NE1 TRP A 3 -5.224 3.034 7.703 1.00 0.00 N ATOM 43 CE2 TRP A 3 -3.932 2.587 7.450 1.00 0.00 C ATOM 44 CE3 TRP A 3 -2.891 0.762 6.231 1.00 0.00 C ATOM 45 CZ2 TRP A 3 -2.708 3.121 7.872 1.00 0.00 C ATOM 46 CZ3 TRP A 3 -1.675 1.307 6.661 1.00 0.00 C ATOM 47 CH2 TRP A 3 -1.557 2.444 7.453 1.00 0.00 C ATOM 0 H TRP A 3 -8.053 0.287 4.207 1.00 0.00 H new ATOM 0 HA TRP A 3 -5.411 1.202 3.953 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -7.055 -0.106 5.898 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -5.478 -0.869 5.844 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -7.168 2.265 7.088 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.483 3.851 8.256 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -2.947 -0.123 5.615 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -2.655 4.007 8.487 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.766 0.810 6.357 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -0.581 2.803 7.744 1.00 0.00 H new ATOM 58 N LYS A 4 -5.951 -1.924 3.093 1.00 0.00 N ATOM 59 CA LYS A 4 -5.380 -3.064 2.395 1.00 0.00 C ATOM 60 C LYS A 4 -4.951 -2.634 0.991 1.00 0.00 C ATOM 61 O LYS A 4 -3.926 -3.087 0.485 1.00 0.00 O ATOM 62 CB LYS A 4 -6.356 -4.242 2.406 1.00 0.00 C ATOM 63 CG LYS A 4 -5.814 -5.395 3.255 1.00 0.00 C ATOM 64 CD LYS A 4 -6.842 -6.522 3.369 1.00 0.00 C ATOM 65 CE LYS A 4 -6.549 -7.635 2.361 1.00 0.00 C ATOM 66 NZ LYS A 4 -7.622 -7.709 1.344 1.00 0.00 N ATOM 0 H LYS A 4 -6.930 -2.032 3.358 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.485 -3.416 2.908 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -7.319 -3.917 2.800 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.528 -4.586 1.386 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.896 -5.779 2.810 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.558 -5.030 4.249 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -6.830 -6.929 4.380 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -7.843 -6.125 3.197 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.591 -7.450 1.875 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.465 -8.590 2.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.408 -8.469 0.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -8.530 -7.907 1.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.684 -6.803 0.838 1.00 0.00 H new ATOM 80 N GLY A 5 -5.758 -1.765 0.400 1.00 0.00 N ATOM 81 CA GLY A 5 -5.475 -1.269 -0.936 1.00 0.00 C ATOM 82 C GLY A 5 -4.215 -0.402 -0.943 1.00 0.00 C ATOM 83 O GLY A 5 -3.270 -0.681 -1.679 1.00 0.00 O ATOM 0 H GLY A 5 -6.608 -1.392 0.822 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.347 -2.108 -1.620 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.323 -0.688 -1.299 1.00 0.00 H new ATOM 87 N ILE A 6 -4.242 0.632 -0.116 1.00 0.00 N ATOM 88 CA ILE A 6 -3.113 1.542 -0.018 1.00 0.00 C ATOM 89 C ILE A 6 -1.912 0.796 0.567 1.00 0.00 C ATOM 90 O ILE A 6 -0.766 1.120 0.259 1.00 0.00 O ATOM 91 CB ILE A 6 -3.501 2.795 0.770 1.00 0.00 C ATOM 92 CG1 ILE A 6 -4.022 2.429 2.161 1.00 0.00 C ATOM 93 CG2 ILE A 6 -4.505 3.645 -0.012 1.00 0.00 C ATOM 94 CD1 ILE A 6 -3.379 3.308 3.236 1.00 0.00 C ATOM 0 H ILE A 6 -5.028 0.860 0.493 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.820 1.894 -1.007 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.606 3.401 0.911 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.105 2.547 2.190 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -3.809 1.380 2.369 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.764 4.529 0.570 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.062 3.951 -0.960 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.405 3.061 -0.204 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.767 3.027 4.215 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.298 3.170 3.220 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.614 4.354 3.039 1.00 0.00 H new ATOM 106 N ALA A 7 -2.215 -0.188 1.400 1.00 0.00 N ATOM 107 CA ALA A 7 -1.175 -0.983 2.031 1.00 0.00 C ATOM 108 C ALA A 7 -0.269 -1.578 0.951 1.00 0.00 C ATOM 109 O ALA A 7 0.952 -1.593 1.099 1.00 0.00 O ATOM 110 CB ALA A 7 -1.815 -2.057 2.912 1.00 0.00 C ATOM 0 H ALA A 7 -3.167 -0.453 1.653 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.555 -0.361 2.676 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.034 -2.653 3.385 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.424 -1.582 3.681 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.443 -2.703 2.299 1.00 0.00 H new ATOM 116 N ALA A 8 -0.902 -2.054 -0.111 1.00 0.00 N ATOM 117 CA ALA A 8 -0.169 -2.650 -1.215 1.00 0.00 C ATOM 118 C ALA A 8 0.867 -1.649 -1.732 1.00 0.00 C ATOM 119 O ALA A 8 2.019 -2.010 -1.970 1.00 0.00 O ATOM 120 CB ALA A 8 -1.151 -3.087 -2.304 1.00 0.00 C ATOM 0 H ALA A 8 -1.915 -2.039 -0.230 1.00 0.00 H new ATOM 0 HA ALA A 8 0.367 -3.539 -0.884 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.601 -3.534 -3.132 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.847 -3.819 -1.894 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.706 -2.220 -2.663 1.00 0.00 H new ATOM 126 N MET A 9 0.421 -0.412 -1.890 1.00 0.00 N ATOM 127 CA MET A 9 1.295 0.643 -2.372 1.00 0.00 C ATOM 128 C MET A 9 2.524 0.792 -1.473 1.00 0.00 C ATOM 129 O MET A 9 3.654 0.816 -1.959 1.00 0.00 O ATOM 130 CB MET A 9 0.527 1.966 -2.410 1.00 0.00 C ATOM 131 CG MET A 9 1.355 3.062 -3.084 1.00 0.00 C ATOM 132 SD MET A 9 0.528 4.636 -2.924 1.00 0.00 S ATOM 133 CE MET A 9 0.839 4.977 -1.200 1.00 0.00 C ATOM 0 H MET A 9 -0.535 -0.117 -1.693 1.00 0.00 H new ATOM 0 HA MET A 9 1.632 0.379 -3.375 1.00 0.00 H new ATOM 0 HB2 MET A 9 -0.411 1.831 -2.949 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.271 2.271 -1.395 1.00 0.00 H new ATOM 0 HG2 MET A 9 2.344 3.114 -2.629 1.00 0.00 H new ATOM 0 HG3 MET A 9 1.500 2.824 -4.138 1.00 0.00 H new ATOM 0 HE1 MET A 9 0.769 6.050 -1.023 1.00 0.00 H new ATOM 0 HE2 MET A 9 0.101 4.459 -0.588 1.00 0.00 H new ATOM 0 HE3 MET A 9 1.838 4.630 -0.935 1.00 0.00 H new ATOM 143 N ALA A 10 2.261 0.887 -0.178 1.00 0.00 N ATOM 144 CA ALA A 10 3.332 1.032 0.794 1.00 0.00 C ATOM 145 C ALA A 10 4.302 -0.142 0.657 1.00 0.00 C ATOM 146 O ALA A 10 5.490 -0.008 0.946 1.00 0.00 O ATOM 147 CB ALA A 10 2.735 1.135 2.199 1.00 0.00 C ATOM 0 H ALA A 10 1.322 0.866 0.221 1.00 0.00 H new ATOM 0 HA ALA A 10 3.895 1.947 0.611 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.538 1.244 2.928 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.077 2.002 2.252 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.165 0.233 2.419 1.00 0.00 H new ATOM 153 N LYS A 11 3.761 -1.268 0.214 1.00 0.00 N ATOM 154 CA LYS A 11 4.564 -2.465 0.035 1.00 0.00 C ATOM 155 C LYS A 11 5.367 -2.345 -1.262 1.00 0.00 C ATOM 156 O LYS A 11 6.597 -2.352 -1.238 1.00 0.00 O ATOM 157 CB LYS A 11 3.684 -3.715 0.101 1.00 0.00 C ATOM 158 CG LYS A 11 4.507 -4.945 0.490 1.00 0.00 C ATOM 159 CD LYS A 11 3.970 -6.203 -0.194 1.00 0.00 C ATOM 160 CE LYS A 11 4.837 -7.420 0.137 1.00 0.00 C ATOM 161 NZ LYS A 11 4.620 -7.844 1.539 1.00 0.00 N ATOM 0 H LYS A 11 2.776 -1.376 -0.026 1.00 0.00 H new ATOM 0 HA LYS A 11 5.283 -2.567 0.847 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.885 -3.564 0.826 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.209 -3.881 -0.866 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.550 -4.792 0.211 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.482 -5.076 1.572 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.944 -6.385 0.126 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.946 -6.052 -1.273 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.596 -8.240 -0.539 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.888 -7.178 -0.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.136 -8.729 1.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.967 -7.105 2.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.604 -7.997 1.702 1.00 0.00 H new ATOM 175 N LYS A 12 4.639 -2.239 -2.364 1.00 0.00 N ATOM 176 CA LYS A 12 5.268 -2.118 -3.668 1.00 0.00 C ATOM 177 C LYS A 12 6.246 -0.942 -3.651 1.00 0.00 C ATOM 178 O LYS A 12 7.393 -1.078 -4.074 1.00 0.00 O ATOM 179 CB LYS A 12 4.208 -2.021 -4.767 1.00 0.00 C ATOM 180 CG LYS A 12 3.879 -3.402 -5.336 1.00 0.00 C ATOM 181 CD LYS A 12 2.745 -4.064 -4.550 1.00 0.00 C ATOM 182 CE LYS A 12 2.069 -5.157 -5.379 1.00 0.00 C ATOM 183 NZ LYS A 12 0.648 -4.819 -5.621 1.00 0.00 N ATOM 0 H LYS A 12 3.619 -2.234 -2.380 1.00 0.00 H new ATOM 0 HA LYS A 12 5.849 -3.012 -3.895 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.303 -1.565 -4.365 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.566 -1.371 -5.565 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.594 -3.309 -6.384 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.767 -4.034 -5.302 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.138 -4.493 -3.628 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.009 -3.313 -4.263 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.588 -5.274 -6.330 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.138 -6.112 -4.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.226 -5.527 -6.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.134 -4.813 -4.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.585 -3.879 -6.061 1.00 0.00 H new ATOM 197 N LEU A 13 5.757 0.186 -3.157 1.00 0.00 N ATOM 198 CA LEU A 13 6.574 1.385 -3.078 1.00 0.00 C ATOM 199 C LEU A 13 7.968 1.014 -2.568 1.00 0.00 C ATOM 200 O LEU A 13 8.973 1.482 -3.102 1.00 0.00 O ATOM 201 CB LEU A 13 5.876 2.455 -2.237 1.00 0.00 C ATOM 202 CG LEU A 13 6.733 3.657 -1.835 1.00 0.00 C ATOM 203 CD1 LEU A 13 5.864 4.894 -1.595 1.00 0.00 C ATOM 204 CD2 LEU A 13 7.607 3.327 -0.624 1.00 0.00 C ATOM 0 H LEU A 13 4.805 0.295 -2.807 1.00 0.00 H new ATOM 0 HA LEU A 13 6.702 1.824 -4.067 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.012 2.820 -2.793 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.496 1.985 -1.330 1.00 0.00 H new ATOM 0 HG LEU A 13 7.404 3.890 -2.662 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.498 5.734 -1.311 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.322 5.141 -2.508 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.152 4.689 -0.795 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.206 4.198 -0.359 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.972 3.053 0.219 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.266 2.494 -0.867 1.00 0.00 H new ATOM 216 N LEU A 14 7.984 0.178 -1.541 1.00 0.00 N ATOM 217 CA LEU A 14 9.239 -0.260 -0.952 1.00 0.00 C ATOM 218 C LEU A 14 9.853 -1.355 -1.826 1.00 0.00 C ATOM 219 O LEU A 14 11.037 -1.302 -2.153 1.00 0.00 O ATOM 220 CB LEU A 14 9.029 -0.680 0.504 1.00 0.00 C ATOM 221 CG LEU A 14 10.282 -1.126 1.261 1.00 0.00 C ATOM 222 CD1 LEU A 14 10.899 0.040 2.035 1.00 0.00 C ATOM 223 CD2 LEU A 14 9.979 -2.320 2.168 1.00 0.00 C ATOM 0 H LEU A 14 7.149 -0.208 -1.101 1.00 0.00 H new ATOM 0 HA LEU A 14 9.954 0.562 -0.922 1.00 0.00 H new ATOM 0 HB2 LEU A 14 8.582 0.156 1.042 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.306 -1.496 0.525 1.00 0.00 H new ATOM 0 HG LEU A 14 11.022 -1.456 0.532 1.00 0.00 H new ATOM 0 HD11 LEU A 14 11.788 -0.304 2.564 1.00 0.00 H new ATOM 0 HD12 LEU A 14 11.175 0.833 1.340 1.00 0.00 H new ATOM 0 HD13 LEU A 14 10.175 0.423 2.754 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.886 -2.617 2.694 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.214 -2.042 2.893 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.621 -3.154 1.564 1.00 0.00 H new HETATM 235 N NH2 A 15 9.019 -2.322 -2.180 1.00 0.00 N TER 238 NH2 A 15