USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 126 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 ILE N :NH3+ 152:sc= -3.32! (180deg=-3.94!) USER MOD Single : A 2 ASN : amide:sc=-0.00426 X(o=-0.0043,f=-0.0058) USER MOD Single : A 4 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0222) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 171:sc= -0.0236 (180deg=-0.166) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -10.646 4.804 1.176 1.00 0.00 N ATOM 2 CA ILE A 1 -9.554 4.037 0.601 1.00 0.00 C ATOM 3 C ILE A 1 -9.390 2.729 1.379 1.00 0.00 C ATOM 4 O ILE A 1 -9.517 2.711 2.602 1.00 0.00 O ATOM 5 CB ILE A 1 -8.280 4.881 0.542 1.00 0.00 C ATOM 6 CG1 ILE A 1 -7.727 5.140 1.945 1.00 0.00 C ATOM 7 CG2 ILE A 1 -8.519 6.181 -0.229 1.00 0.00 C ATOM 8 CD1 ILE A 1 -8.433 6.327 2.602 1.00 0.00 C ATOM 0 H1 ILE A 1 -10.482 5.818 1.013 1.00 0.00 H new ATOM 0 H2 ILE A 1 -11.542 4.522 0.729 1.00 0.00 H new ATOM 0 H3 ILE A 1 -10.697 4.622 2.199 1.00 0.00 H new ATOM 0 HA ILE A 1 -9.779 3.768 -0.431 1.00 0.00 H new ATOM 0 HB ILE A 1 -7.523 4.318 -0.003 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -7.856 4.250 2.561 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -6.656 5.336 1.887 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -7.598 6.763 -0.256 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -8.831 5.948 -1.247 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -9.299 6.760 0.266 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -8.021 6.489 3.598 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -8.282 7.221 1.997 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -9.500 6.118 2.680 1.00 0.00 H new ATOM 20 N ASN A 2 -9.110 1.668 0.637 1.00 0.00 N ATOM 21 CA ASN A 2 -8.927 0.359 1.242 1.00 0.00 C ATOM 22 C ASN A 2 -7.561 0.307 1.930 1.00 0.00 C ATOM 23 O ASN A 2 -6.548 0.670 1.334 1.00 0.00 O ATOM 24 CB ASN A 2 -8.967 -0.746 0.185 1.00 0.00 C ATOM 25 CG ASN A 2 -10.217 -0.626 -0.688 1.00 0.00 C ATOM 26 OD1 ASN A 2 -10.197 -0.070 -1.774 1.00 0.00 O ATOM 27 ND2 ASN A 2 -11.304 -1.176 -0.154 1.00 0.00 N ATOM 0 H ASN A 2 -9.005 1.688 -0.377 1.00 0.00 H new ATOM 0 HA ASN A 2 -9.734 0.202 1.958 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -8.076 -0.688 -0.440 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -8.952 -1.721 0.672 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -12.190 -1.148 -0.658 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -11.251 -1.626 0.760 1.00 0.00 H new ATOM 34 N TRP A 3 -7.578 -0.147 3.174 1.00 0.00 N ATOM 35 CA TRP A 3 -6.353 -0.251 3.949 1.00 0.00 C ATOM 36 C TRP A 3 -5.375 -1.134 3.171 1.00 0.00 C ATOM 37 O TRP A 3 -4.224 -0.755 2.960 1.00 0.00 O ATOM 38 CB TRP A 3 -6.639 -0.773 5.358 1.00 0.00 C ATOM 39 CG TRP A 3 -6.064 0.101 6.475 1.00 0.00 C ATOM 40 CD1 TRP A 3 -6.631 1.161 7.067 1.00 0.00 C ATOM 41 CD2 TRP A 3 -4.779 -0.053 7.112 1.00 0.00 C ATOM 42 NE1 TRP A 3 -5.809 1.699 8.036 1.00 0.00 N ATOM 43 CE2 TRP A 3 -4.646 0.938 8.064 1.00 0.00 C ATOM 44 CE3 TRP A 3 -3.761 -0.998 6.891 1.00 0.00 C ATOM 45 CZ2 TRP A 3 -3.511 1.078 8.871 1.00 0.00 C ATOM 46 CZ3 TRP A 3 -2.633 -0.843 7.706 1.00 0.00 C ATOM 47 CH2 TRP A 3 -2.484 0.148 8.669 1.00 0.00 C ATOM 0 H TRP A 3 -8.420 -0.447 3.665 1.00 0.00 H new ATOM 0 HA TRP A 3 -5.900 0.731 4.089 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -7.718 -0.853 5.492 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -6.230 -1.779 5.451 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -7.609 1.546 6.817 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -6.017 2.506 8.624 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.843 -1.781 6.152 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -3.432 1.862 9.610 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -1.821 -1.543 7.577 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.581 0.200 9.259 1.00 0.00 H new ATOM 58 N LYS A 4 -5.869 -2.295 2.767 1.00 0.00 N ATOM 59 CA LYS A 4 -5.053 -3.236 2.019 1.00 0.00 C ATOM 60 C LYS A 4 -4.447 -2.527 0.806 1.00 0.00 C ATOM 61 O LYS A 4 -3.268 -2.703 0.504 1.00 0.00 O ATOM 62 CB LYS A 4 -5.864 -4.483 1.661 1.00 0.00 C ATOM 63 CG LYS A 4 -7.113 -4.113 0.858 1.00 0.00 C ATOM 64 CD LYS A 4 -6.864 -4.265 -0.644 1.00 0.00 C ATOM 65 CE LYS A 4 -7.671 -5.432 -1.217 1.00 0.00 C ATOM 66 NZ LYS A 4 -7.204 -6.715 -0.647 1.00 0.00 N ATOM 0 H LYS A 4 -6.824 -2.605 2.944 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.222 -3.589 2.630 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.246 -5.170 1.083 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.155 -5.006 2.572 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.945 -4.750 1.159 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -7.402 -3.086 1.080 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -7.137 -3.343 -1.157 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.802 -4.429 -0.826 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.729 -5.293 -0.996 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.572 -5.452 -2.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.703 -7.502 -1.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.181 -6.813 -0.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.399 -6.733 0.374 1.00 0.00 H new ATOM 80 N GLY A 5 -5.282 -1.740 0.143 1.00 0.00 N ATOM 81 CA GLY A 5 -4.844 -1.004 -1.031 1.00 0.00 C ATOM 82 C GLY A 5 -3.667 -0.086 -0.695 1.00 0.00 C ATOM 83 O GLY A 5 -2.626 -0.141 -1.347 1.00 0.00 O ATOM 0 H GLY A 5 -6.259 -1.596 0.397 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.552 -1.703 -1.815 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.671 -0.412 -1.423 1.00 0.00 H new ATOM 87 N ILE A 6 -3.872 0.737 0.323 1.00 0.00 N ATOM 88 CA ILE A 6 -2.841 1.666 0.754 1.00 0.00 C ATOM 89 C ILE A 6 -1.583 0.883 1.135 1.00 0.00 C ATOM 90 O ILE A 6 -0.497 1.164 0.632 1.00 0.00 O ATOM 91 CB ILE A 6 -3.366 2.568 1.873 1.00 0.00 C ATOM 92 CG1 ILE A 6 -4.480 3.484 1.361 1.00 0.00 C ATOM 93 CG2 ILE A 6 -2.227 3.358 2.521 1.00 0.00 C ATOM 94 CD1 ILE A 6 -3.953 4.445 0.294 1.00 0.00 C ATOM 0 H ILE A 6 -4.737 0.780 0.862 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.566 2.336 -0.061 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.799 1.935 2.647 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.288 2.882 0.946 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.899 4.052 2.192 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.628 3.991 3.313 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.498 2.666 2.943 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.742 3.981 1.769 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.765 5.084 -0.053 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.161 5.062 0.719 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.557 3.874 -0.546 1.00 0.00 H new ATOM 106 N ALA A 7 -1.772 -0.084 2.021 1.00 0.00 N ATOM 107 CA ALA A 7 -0.666 -0.911 2.474 1.00 0.00 C ATOM 108 C ALA A 7 0.069 -1.481 1.259 1.00 0.00 C ATOM 109 O ALA A 7 1.293 -1.397 1.175 1.00 0.00 O ATOM 110 CB ALA A 7 -1.194 -2.007 3.402 1.00 0.00 C ATOM 0 H ALA A 7 -2.674 -0.313 2.437 1.00 0.00 H new ATOM 0 HA ALA A 7 0.049 -0.317 3.044 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.364 -2.627 3.742 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.682 -1.551 4.263 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.912 -2.625 2.863 1.00 0.00 H new ATOM 116 N ALA A 8 -0.709 -2.049 0.349 1.00 0.00 N ATOM 117 CA ALA A 8 -0.146 -2.632 -0.857 1.00 0.00 C ATOM 118 C ALA A 8 0.624 -1.558 -1.628 1.00 0.00 C ATOM 119 O ALA A 8 1.749 -1.790 -2.066 1.00 0.00 O ATOM 120 CB ALA A 8 -1.265 -3.259 -1.691 1.00 0.00 C ATOM 0 H ALA A 8 -1.724 -2.118 0.423 1.00 0.00 H new ATOM 0 HA ALA A 8 0.558 -3.425 -0.606 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.843 -3.696 -2.596 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.761 -4.036 -1.109 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.990 -2.492 -1.963 1.00 0.00 H new ATOM 126 N MET A 9 -0.014 -0.405 -1.769 1.00 0.00 N ATOM 127 CA MET A 9 0.596 0.706 -2.479 1.00 0.00 C ATOM 128 C MET A 9 1.902 1.135 -1.807 1.00 0.00 C ATOM 129 O MET A 9 2.894 1.401 -2.484 1.00 0.00 O ATOM 130 CB MET A 9 -0.375 1.888 -2.510 1.00 0.00 C ATOM 131 CG MET A 9 -1.106 1.961 -3.852 1.00 0.00 C ATOM 132 SD MET A 9 -0.430 3.282 -4.844 1.00 0.00 S ATOM 133 CE MET A 9 -1.940 4.054 -5.403 1.00 0.00 C ATOM 0 H MET A 9 -0.947 -0.216 -1.403 1.00 0.00 H new ATOM 0 HA MET A 9 0.821 0.383 -3.496 1.00 0.00 H new ATOM 0 HB2 MET A 9 -1.100 1.789 -1.702 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.170 2.816 -2.338 1.00 0.00 H new ATOM 0 HG2 MET A 9 -1.009 1.012 -4.380 1.00 0.00 H new ATOM 0 HG3 MET A 9 -2.171 2.127 -3.687 1.00 0.00 H new ATOM 0 HE1 MET A 9 -1.699 4.905 -6.040 1.00 0.00 H new ATOM 0 HE2 MET A 9 -2.530 3.333 -5.969 1.00 0.00 H new ATOM 0 HE3 MET A 9 -2.514 4.396 -4.542 1.00 0.00 H new ATOM 143 N ALA A 10 1.859 1.189 -0.484 1.00 0.00 N ATOM 144 CA ALA A 10 3.026 1.583 0.287 1.00 0.00 C ATOM 145 C ALA A 10 4.098 0.497 0.172 1.00 0.00 C ATOM 146 O ALA A 10 5.285 0.802 0.059 1.00 0.00 O ATOM 147 CB ALA A 10 2.615 1.844 1.737 1.00 0.00 C ATOM 0 H ALA A 10 1.034 0.967 0.074 1.00 0.00 H new ATOM 0 HA ALA A 10 3.450 2.508 -0.104 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.490 2.140 2.316 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.874 2.642 1.767 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.188 0.936 2.163 1.00 0.00 H new ATOM 153 N LYS A 11 3.642 -0.746 0.203 1.00 0.00 N ATOM 154 CA LYS A 11 4.548 -1.878 0.104 1.00 0.00 C ATOM 155 C LYS A 11 4.961 -2.068 -1.357 1.00 0.00 C ATOM 156 O LYS A 11 5.914 -2.790 -1.647 1.00 0.00 O ATOM 157 CB LYS A 11 3.919 -3.124 0.732 1.00 0.00 C ATOM 158 CG LYS A 11 4.976 -3.973 1.440 1.00 0.00 C ATOM 159 CD LYS A 11 5.142 -5.329 0.751 1.00 0.00 C ATOM 160 CE LYS A 11 4.253 -6.389 1.405 1.00 0.00 C ATOM 161 NZ LYS A 11 2.826 -6.109 1.132 1.00 0.00 N ATOM 0 H LYS A 11 2.657 -0.995 0.295 1.00 0.00 H new ATOM 0 HA LYS A 11 5.459 -1.688 0.672 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.149 -2.828 1.444 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.428 -3.717 -0.040 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.929 -3.444 1.444 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.690 -4.123 2.481 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.888 -5.238 -0.305 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.185 -5.642 0.802 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.515 -7.377 1.025 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.427 -6.405 2.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.248 -6.913 1.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.537 -5.251 1.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.689 -5.966 0.111 1.00 0.00 H new ATOM 175 N LYS A 12 4.224 -1.408 -2.238 1.00 0.00 N ATOM 176 CA LYS A 12 4.503 -1.494 -3.661 1.00 0.00 C ATOM 177 C LYS A 12 5.879 -0.890 -3.945 1.00 0.00 C ATOM 178 O LYS A 12 6.699 -1.498 -4.632 1.00 0.00 O ATOM 179 CB LYS A 12 3.372 -0.854 -4.469 1.00 0.00 C ATOM 180 CG LYS A 12 2.699 -1.882 -5.380 1.00 0.00 C ATOM 181 CD LYS A 12 3.478 -2.052 -6.686 1.00 0.00 C ATOM 182 CE LYS A 12 2.867 -1.205 -7.804 1.00 0.00 C ATOM 183 NZ LYS A 12 3.731 -0.043 -8.106 1.00 0.00 N ATOM 0 H LYS A 12 3.434 -0.811 -1.994 1.00 0.00 H new ATOM 0 HA LYS A 12 4.541 -2.536 -3.979 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.634 -0.425 -3.791 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.768 -0.035 -5.069 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.632 -2.840 -4.865 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.679 -1.566 -5.599 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.518 -1.763 -6.533 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.478 -3.102 -6.979 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.739 -1.813 -8.700 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.876 -0.861 -7.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.301 0.521 -8.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.832 0.545 -7.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.668 -0.377 -8.410 1.00 0.00 H new ATOM 197 N LEU A 13 6.091 0.300 -3.402 1.00 0.00 N ATOM 198 CA LEU A 13 7.354 0.993 -3.589 1.00 0.00 C ATOM 199 C LEU A 13 8.417 0.361 -2.689 1.00 0.00 C ATOM 200 O LEU A 13 9.608 0.424 -2.989 1.00 0.00 O ATOM 201 CB LEU A 13 7.177 2.497 -3.369 1.00 0.00 C ATOM 202 CG LEU A 13 6.568 2.912 -2.028 1.00 0.00 C ATOM 203 CD1 LEU A 13 7.621 3.548 -1.120 1.00 0.00 C ATOM 204 CD2 LEU A 13 5.360 3.828 -2.235 1.00 0.00 C ATOM 0 H LEU A 13 5.409 0.802 -2.833 1.00 0.00 H new ATOM 0 HA LEU A 13 7.700 0.882 -4.617 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.152 2.975 -3.466 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.548 2.889 -4.168 1.00 0.00 H new ATOM 0 HG LEU A 13 6.209 2.015 -1.524 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.161 3.833 -0.174 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.421 2.831 -0.933 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.033 4.433 -1.605 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.946 4.108 -1.267 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.671 4.725 -2.770 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.601 3.304 -2.816 1.00 0.00 H new ATOM 216 N LEU A 14 7.948 -0.235 -1.602 1.00 0.00 N ATOM 217 CA LEU A 14 8.843 -0.879 -0.656 1.00 0.00 C ATOM 218 C LEU A 14 9.337 -2.201 -1.247 1.00 0.00 C ATOM 219 O LEU A 14 10.522 -2.520 -1.159 1.00 0.00 O ATOM 220 CB LEU A 14 8.164 -1.030 0.706 1.00 0.00 C ATOM 221 CG LEU A 14 8.877 -0.371 1.889 1.00 0.00 C ATOM 222 CD1 LEU A 14 8.346 1.043 2.130 1.00 0.00 C ATOM 223 CD2 LEU A 14 8.780 -1.242 3.143 1.00 0.00 C ATOM 0 H LEU A 14 6.959 -0.285 -1.356 1.00 0.00 H new ATOM 0 HA LEU A 14 9.722 -0.259 -0.481 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.159 -0.615 0.636 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.055 -2.093 0.920 1.00 0.00 H new ATOM 0 HG LEU A 14 9.935 -0.280 1.642 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.869 1.489 2.976 1.00 0.00 H new ATOM 0 HD12 LEU A 14 8.511 1.650 1.240 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.279 0.999 2.346 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.295 -0.750 3.968 1.00 0.00 H new ATOM 0 HD22 LEU A 14 7.732 -1.388 3.404 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.244 -2.209 2.951 1.00 0.00 H new