USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=2 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+ 177:sc= -0.57 (180deg=-0.589) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=-0.032) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl -144:sc= -0.229 (180deg=-1.47!) 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 5.303 -0.669 -10.049 1.00 0.00 N ATOM 2 CA ILE A 1 5.467 -1.330 -8.723 1.00 0.00 C ATOM 3 C ILE A 1 4.423 -0.789 -7.742 1.00 0.00 C ATOM 4 O ILE A 1 3.904 -1.512 -6.916 1.00 0.00 O ATOM 5 CB ILE A 1 6.870 -1.051 -8.180 1.00 0.00 C ATOM 6 CG1 ILE A 1 7.251 0.406 -8.455 1.00 0.00 C ATOM 7 CG2 ILE A 1 7.879 -1.975 -8.865 1.00 0.00 C ATOM 8 CD1 ILE A 1 8.359 0.835 -7.492 1.00 0.00 C ATOM 0 H1 ILE A 1 6.045 -1.002 -10.697 1.00 0.00 H new ATOM 0 H2 ILE A 1 4.369 -0.905 -10.442 1.00 0.00 H new ATOM 0 H3 ILE A 1 5.380 0.362 -9.935 1.00 0.00 H new ATOM 0 HA ILE A 1 5.330 -2.405 -8.839 1.00 0.00 H new ATOM 0 HB ILE A 1 6.879 -1.232 -7.105 1.00 0.00 H new ATOM 0 HG12 ILE A 1 7.588 0.516 -9.486 1.00 0.00 H new ATOM 0 HG13 ILE A 1 6.380 1.050 -8.334 1.00 0.00 H new ATOM 0 HG21 ILE A 1 8.878 -1.775 -8.477 1.00 0.00 H new ATOM 0 HG22 ILE A 1 7.614 -3.014 -8.667 1.00 0.00 H new ATOM 0 HG23 ILE A 1 7.865 -1.796 -9.940 1.00 0.00 H new ATOM 0 HD11 ILE A 1 8.630 1.872 -7.688 1.00 0.00 H new ATOM 0 HD12 ILE A 1 8.006 0.740 -6.465 1.00 0.00 H new ATOM 0 HD13 ILE A 1 9.232 0.199 -7.635 1.00 0.00 H new ATOM 22 N ASN A 2 4.107 0.477 -7.826 1.00 0.00 N ATOM 23 CA ASN A 2 3.096 1.052 -6.895 1.00 0.00 C ATOM 24 C ASN A 2 3.546 0.831 -5.447 1.00 0.00 C ATOM 25 O ASN A 2 3.224 -0.166 -4.832 1.00 0.00 O ATOM 26 CB ASN A 2 1.750 0.362 -7.122 1.00 0.00 C ATOM 27 CG ASN A 2 0.924 1.176 -8.118 1.00 0.00 C ATOM 28 OD1 ASN A 2 0.501 2.276 -7.819 1.00 0.00 O ATOM 29 ND2 ASN A 2 0.671 0.680 -9.297 1.00 0.00 N ATOM 0 H ASN A 2 4.505 1.134 -8.497 1.00 0.00 H new ATOM 0 HA ASN A 2 2.995 2.121 -7.082 1.00 0.00 H new ATOM 0 HB2 ASN A 2 1.906 -0.648 -7.502 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.213 0.268 -6.178 1.00 0.00 H new ATOM 0 HD21 ASN A 2 0.119 1.215 -9.967 1.00 0.00 H new ATOM 0 HD22 ASN A 2 1.025 -0.243 -9.549 1.00 0.00 H new ATOM 36 N TRP A 3 4.290 1.753 -4.899 1.00 0.00 N ATOM 37 CA TRP A 3 4.762 1.596 -3.496 1.00 0.00 C ATOM 38 C TRP A 3 3.793 2.302 -2.542 1.00 0.00 C ATOM 39 O TRP A 3 3.891 2.177 -1.336 1.00 0.00 O ATOM 40 CB TRP A 3 6.154 2.217 -3.360 1.00 0.00 C ATOM 41 CG TRP A 3 6.685 1.968 -1.986 1.00 0.00 C ATOM 42 CD1 TRP A 3 7.236 2.909 -1.185 1.00 0.00 C ATOM 43 CD2 TRP A 3 6.725 0.720 -1.236 1.00 0.00 C ATOM 44 NE1 TRP A 3 7.612 2.315 0.008 1.00 0.00 N ATOM 45 CE2 TRP A 3 7.318 0.973 0.023 1.00 0.00 C ATOM 46 CE3 TRP A 3 6.310 -0.594 -1.519 1.00 0.00 C ATOM 47 CZ2 TRP A 3 7.494 -0.030 0.965 1.00 0.00 C ATOM 48 CZ3 TRP A 3 6.488 -1.614 -0.568 1.00 0.00 C ATOM 49 CH2 TRP A 3 7.079 -1.333 0.672 1.00 0.00 C ATOM 0 H TRP A 3 4.591 2.609 -5.364 1.00 0.00 H new ATOM 0 HA TRP A 3 4.805 0.536 -3.244 1.00 0.00 H new ATOM 0 HB2 TRP A 3 6.827 1.790 -4.103 1.00 0.00 H new ATOM 0 HB3 TRP A 3 6.105 3.289 -3.553 1.00 0.00 H new ATOM 0 HD1 TRP A 3 7.362 3.952 -1.435 1.00 0.00 H new ATOM 0 HE1 TRP A 3 8.053 2.813 0.781 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.853 -0.820 -2.471 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 7.949 0.194 1.919 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 6.168 -2.620 -0.794 1.00 0.00 H new ATOM 0 HH2 TRP A 3 7.213 -2.120 1.399 1.00 0.00 H new ATOM 60 N LYS A 4 2.857 3.042 -3.072 1.00 0.00 N ATOM 61 CA LYS A 4 1.878 3.755 -2.202 1.00 0.00 C ATOM 62 C LYS A 4 0.540 3.011 -2.221 1.00 0.00 C ATOM 63 O LYS A 4 -0.365 3.314 -1.470 1.00 0.00 O ATOM 64 CB LYS A 4 1.677 5.169 -2.731 1.00 0.00 C ATOM 65 CG LYS A 4 1.780 6.171 -1.580 1.00 0.00 C ATOM 66 CD LYS A 4 3.245 6.548 -1.361 1.00 0.00 C ATOM 67 CE LYS A 4 3.431 7.069 0.064 1.00 0.00 C ATOM 68 NZ LYS A 4 4.027 5.997 0.910 1.00 0.00 N ATOM 0 H LYS A 4 2.728 3.184 -4.074 1.00 0.00 H new ATOM 0 HA LYS A 4 2.256 3.794 -1.181 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.427 5.394 -3.489 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.702 5.252 -3.212 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.194 7.062 -1.806 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.365 5.739 -0.670 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.883 5.681 -1.528 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.547 7.310 -2.080 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.078 7.946 0.060 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.472 7.382 0.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.154 6.350 1.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.394 5.172 0.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.950 5.719 0.519 1.00 0.00 H new ATOM 82 N GLY A 5 0.426 2.024 -3.061 1.00 0.00 N ATOM 83 CA GLY A 5 -0.824 1.225 -3.131 1.00 0.00 C ATOM 84 C GLY A 5 -0.518 -0.156 -2.563 1.00 0.00 C ATOM 85 O GLY A 5 -1.320 -1.068 -2.614 1.00 0.00 O ATOM 0 H GLY A 5 1.157 1.733 -3.711 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.619 1.706 -2.561 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.172 1.147 -4.161 1.00 0.00 H new ATOM 89 N ILE A 6 0.658 -0.300 -2.016 1.00 0.00 N ATOM 90 CA ILE A 6 1.075 -1.588 -1.424 1.00 0.00 C ATOM 91 C ILE A 6 1.752 -1.290 -0.081 1.00 0.00 C ATOM 92 O ILE A 6 1.614 -2.030 0.873 1.00 0.00 O ATOM 93 CB ILE A 6 2.049 -2.287 -2.391 1.00 0.00 C ATOM 94 CG1 ILE A 6 1.266 -3.252 -3.284 1.00 0.00 C ATOM 95 CG2 ILE A 6 3.120 -3.070 -1.620 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.075 -2.629 -4.669 1.00 0.00 C ATOM 0 H ILE A 6 1.357 0.441 -1.957 1.00 0.00 H new ATOM 0 HA ILE A 6 0.223 -2.247 -1.260 1.00 0.00 H new ATOM 0 HB ILE A 6 2.543 -1.527 -2.996 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.800 -4.198 -3.370 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.297 -3.473 -2.836 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.795 -3.554 -2.326 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.686 -2.386 -0.987 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.641 -3.827 -0.999 1.00 0.00 H new ATOM 0 HD11 ILE A 6 0.517 -3.317 -5.304 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.523 -1.694 -4.574 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.049 -2.431 -5.116 1.00 0.00 H new ATOM 108 N ALA A 7 2.466 -0.195 0.009 1.00 0.00 N ATOM 109 CA ALA A 7 3.124 0.159 1.292 1.00 0.00 C ATOM 110 C ALA A 7 2.193 1.080 2.084 1.00 0.00 C ATOM 111 O ALA A 7 2.479 1.465 3.200 1.00 0.00 O ATOM 112 CB ALA A 7 4.440 0.887 1.012 1.00 0.00 C ATOM 0 H ALA A 7 2.618 0.465 -0.754 1.00 0.00 H new ATOM 0 HA ALA A 7 3.330 -0.746 1.863 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.921 1.146 1.956 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.099 0.238 0.435 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.239 1.797 0.446 1.00 0.00 H new ATOM 118 N ALA A 8 1.078 1.435 1.502 1.00 0.00 N ATOM 119 CA ALA A 8 0.113 2.332 2.197 1.00 0.00 C ATOM 120 C ALA A 8 -1.287 1.710 2.132 1.00 0.00 C ATOM 121 O ALA A 8 -2.106 1.913 3.006 1.00 0.00 O ATOM 122 CB ALA A 8 0.107 3.696 1.507 1.00 0.00 C ATOM 0 H ALA A 8 0.794 1.139 0.568 1.00 0.00 H new ATOM 0 HA ALA A 8 0.405 2.457 3.240 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.598 4.356 2.012 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.106 4.130 1.551 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.191 3.576 0.466 1.00 0.00 H new ATOM 128 N MET A 9 -1.560 0.944 1.108 1.00 0.00 N ATOM 129 CA MET A 9 -2.894 0.294 0.990 1.00 0.00 C ATOM 130 C MET A 9 -2.863 -1.019 1.767 1.00 0.00 C ATOM 131 O MET A 9 -3.212 -1.073 2.927 1.00 0.00 O ATOM 132 CB MET A 9 -3.192 0.007 -0.482 1.00 0.00 C ATOM 133 CG MET A 9 -3.913 1.201 -1.103 1.00 0.00 C ATOM 134 SD MET A 9 -5.520 0.671 -1.746 1.00 0.00 S ATOM 135 CE MET A 9 -4.901 -0.579 -2.899 1.00 0.00 C ATOM 0 H MET A 9 -0.912 0.741 0.347 1.00 0.00 H new ATOM 0 HA MET A 9 -3.667 0.949 1.391 1.00 0.00 H new ATOM 0 HB2 MET A 9 -2.264 -0.190 -1.019 1.00 0.00 H new ATOM 0 HB3 MET A 9 -3.808 -0.888 -0.571 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.049 1.985 -0.358 1.00 0.00 H new ATOM 0 HG3 MET A 9 -3.310 1.625 -1.906 1.00 0.00 H new ATOM 0 HE1 MET A 9 -5.520 -0.585 -3.796 1.00 0.00 H new ATOM 0 HE2 MET A 9 -3.871 -0.346 -3.170 1.00 0.00 H new ATOM 0 HE3 MET A 9 -4.938 -1.560 -2.426 1.00 0.00 H new ATOM 145 N ALA A 10 -2.428 -2.076 1.142 1.00 0.00 N ATOM 146 CA ALA A 10 -2.355 -3.375 1.858 1.00 0.00 C ATOM 147 C ALA A 10 -1.722 -3.131 3.226 1.00 0.00 C ATOM 148 O ALA A 10 -1.991 -3.828 4.183 1.00 0.00 O ATOM 149 CB ALA A 10 -1.495 -4.357 1.061 1.00 0.00 C ATOM 0 H ALA A 10 -2.121 -2.095 0.169 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.353 -3.797 1.974 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.444 -5.309 1.590 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.937 -4.512 0.077 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.490 -3.951 0.947 1.00 0.00 H new ATOM 155 N LYS A 11 -0.889 -2.127 3.326 1.00 0.00 N ATOM 156 CA LYS A 11 -0.251 -1.819 4.632 1.00 0.00 C ATOM 157 C LYS A 11 -1.265 -1.080 5.504 1.00 0.00 C ATOM 158 O LYS A 11 -1.423 -1.373 6.673 1.00 0.00 O ATOM 159 CB LYS A 11 0.982 -0.941 4.408 1.00 0.00 C ATOM 160 CG LYS A 11 2.239 -1.732 4.776 1.00 0.00 C ATOM 161 CD LYS A 11 3.472 -0.843 4.613 1.00 0.00 C ATOM 162 CE LYS A 11 4.731 -1.706 4.699 1.00 0.00 C ATOM 163 NZ LYS A 11 5.937 -0.841 4.564 1.00 0.00 N ATOM 0 H LYS A 11 -0.626 -1.510 2.558 1.00 0.00 H new ATOM 0 HA LYS A 11 0.060 -2.740 5.125 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.031 -0.622 3.367 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.915 -0.038 5.016 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.169 -2.088 5.804 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.326 -2.612 4.139 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.437 -0.325 3.655 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.488 -0.078 5.389 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.756 -2.237 5.650 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.722 -2.461 3.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.794 -1.428 4.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.913 -0.353 3.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.947 -0.137 5.330 1.00 0.00 H new ATOM 177 N LYS A 12 -1.967 -0.132 4.941 1.00 0.00 N ATOM 178 CA LYS A 12 -2.984 0.611 5.742 1.00 0.00 C ATOM 179 C LYS A 12 -4.387 0.229 5.260 1.00 0.00 C ATOM 180 O LYS A 12 -5.190 -0.289 6.009 1.00 0.00 O ATOM 181 CB LYS A 12 -2.780 2.118 5.575 1.00 0.00 C ATOM 182 CG LYS A 12 -2.751 2.782 6.955 1.00 0.00 C ATOM 183 CD LYS A 12 -2.865 4.300 6.794 1.00 0.00 C ATOM 184 CE LYS A 12 -1.538 4.954 7.181 1.00 0.00 C ATOM 185 NZ LYS A 12 -1.399 6.255 6.468 1.00 0.00 N ATOM 0 H LYS A 12 -1.881 0.159 3.967 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.873 0.350 6.795 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.848 2.314 5.045 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.584 2.541 4.972 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.571 2.408 7.568 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.826 2.529 7.473 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.119 4.549 5.764 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.669 4.684 7.422 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.499 5.112 8.259 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.708 4.296 6.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.497 6.700 6.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.418 6.092 5.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.185 6.882 6.734 1.00 0.00 H new ATOM 199 N LEU A 13 -4.686 0.479 4.016 1.00 0.00 N ATOM 200 CA LEU A 13 -6.035 0.127 3.488 1.00 0.00 C ATOM 201 C LEU A 13 -6.349 -1.333 3.817 1.00 0.00 C ATOM 202 O LEU A 13 -7.175 -1.623 4.658 1.00 0.00 O ATOM 203 CB LEU A 13 -6.063 0.317 1.972 1.00 0.00 C ATOM 204 CG LEU A 13 -7.502 0.553 1.520 1.00 0.00 C ATOM 205 CD1 LEU A 13 -7.609 1.926 0.853 1.00 0.00 C ATOM 206 CD2 LEU A 13 -7.907 -0.533 0.523 1.00 0.00 C ATOM 0 H LEU A 13 -4.055 0.912 3.341 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.779 0.776 3.950 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.437 1.163 1.688 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.653 -0.563 1.476 1.00 0.00 H new ATOM 0 HG LEU A 13 -8.165 0.518 2.384 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.636 2.095 0.530 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -7.321 2.700 1.565 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.946 1.963 -0.012 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.934 -0.365 0.200 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.244 -0.499 -0.342 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.831 -1.511 0.999 1.00 0.00 H new ATOM 218 N LEU A 14 -5.699 -2.257 3.162 1.00 0.00 N ATOM 219 CA LEU A 14 -5.970 -3.692 3.447 1.00 0.00 C ATOM 220 C LEU A 14 -4.844 -4.258 4.313 1.00 0.00 C ATOM 221 O LEU A 14 -4.541 -5.433 4.255 1.00 0.00 O ATOM 222 CB LEU A 14 -6.051 -4.470 2.131 1.00 0.00 C ATOM 223 CG LEU A 14 -7.391 -5.204 2.055 1.00 0.00 C ATOM 224 CD1 LEU A 14 -7.419 -6.326 3.094 1.00 0.00 C ATOM 225 CD2 LEU A 14 -8.528 -4.217 2.336 1.00 0.00 C ATOM 0 H LEU A 14 -4.995 -2.080 2.445 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.917 -3.786 3.978 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.949 -3.789 1.286 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.229 -5.183 2.066 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.517 -5.630 1.060 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.374 -6.849 3.039 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.609 -7.028 2.894 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.294 -5.902 4.090 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.484 -4.738 2.282 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.402 -3.791 3.331 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -8.508 -3.418 1.594 1.00 0.00 H new HETATM 237 N NH2 A 15 -4.203 -3.459 5.122 1.00 0.00 N TER 240 NH2 A 15