USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=3 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+ -168:sc= -0.756 (180deg=-1.22) USER MOD Single : A 2 ASN : amide:sc=-0.000733 K(o=-0.00073,f=-0.56) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl -149:sc= -0.815 (180deg=-1.83) USER MOD Single : A 11 LYS NZ :NH3+ -162:sc= -0.0746 (180deg=-0.721) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.444 -2.541 -8.114 1.00 0.00 N ATOM 2 CA ILE A 1 2.748 -2.526 -8.836 1.00 0.00 C ATOM 3 C ILE A 1 3.598 -1.355 -8.333 1.00 0.00 C ATOM 4 O ILE A 1 4.743 -1.201 -8.711 1.00 0.00 O ATOM 5 CB ILE A 1 2.499 -2.369 -10.338 1.00 0.00 C ATOM 6 CG1 ILE A 1 2.069 -0.929 -10.638 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.393 -3.330 -10.777 1.00 0.00 C ATOM 8 CD1 ILE A 1 1.902 -0.750 -12.147 1.00 0.00 C ATOM 0 H1 ILE A 1 0.954 -3.439 -8.301 1.00 0.00 H new ATOM 0 H2 ILE A 1 1.612 -2.444 -7.092 1.00 0.00 H new ATOM 0 H3 ILE A 1 0.855 -1.750 -8.444 1.00 0.00 H new ATOM 0 HA ILE A 1 3.275 -3.462 -8.652 1.00 0.00 H new ATOM 0 HB ILE A 1 3.416 -2.597 -10.882 1.00 0.00 H new ATOM 0 HG12 ILE A 1 1.132 -0.705 -10.129 1.00 0.00 H new ATOM 0 HG13 ILE A 1 2.814 -0.229 -10.258 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.217 -3.217 -11.847 1.00 0.00 H new ATOM 0 HG22 ILE A 1 1.697 -4.355 -10.565 1.00 0.00 H new ATOM 0 HG23 ILE A 1 0.477 -3.103 -10.232 1.00 0.00 H new ATOM 0 HD11 ILE A 1 1.596 0.274 -12.360 1.00 0.00 H new ATOM 0 HD12 ILE A 1 2.849 -0.957 -12.645 1.00 0.00 H new ATOM 0 HD13 ILE A 1 1.141 -1.439 -12.513 1.00 0.00 H new ATOM 22 N ASN A 2 3.048 -0.529 -7.485 1.00 0.00 N ATOM 23 CA ASN A 2 3.824 0.629 -6.960 1.00 0.00 C ATOM 24 C ASN A 2 4.184 0.374 -5.495 1.00 0.00 C ATOM 25 O ASN A 2 4.231 -0.754 -5.045 1.00 0.00 O ATOM 26 CB ASN A 2 2.976 1.899 -7.066 1.00 0.00 C ATOM 27 CG ASN A 2 2.549 2.109 -8.519 1.00 0.00 C ATOM 28 OD1 ASN A 2 1.533 1.597 -8.945 1.00 0.00 O ATOM 29 ND2 ASN A 2 3.289 2.845 -9.303 1.00 0.00 N ATOM 0 H ASN A 2 2.094 -0.607 -7.133 1.00 0.00 H new ATOM 0 HA ASN A 2 4.737 0.753 -7.543 1.00 0.00 H new ATOM 0 HB2 ASN A 2 2.097 1.817 -6.426 1.00 0.00 H new ATOM 0 HB3 ASN A 2 3.546 2.760 -6.716 1.00 0.00 H new ATOM 0 HD21 ASN A 2 3.014 2.991 -10.274 1.00 0.00 H new ATOM 0 HD22 ASN A 2 4.142 3.274 -8.944 1.00 0.00 H new ATOM 36 N TRP A 3 4.441 1.410 -4.746 1.00 0.00 N ATOM 37 CA TRP A 3 4.799 1.218 -3.313 1.00 0.00 C ATOM 38 C TRP A 3 3.857 2.044 -2.432 1.00 0.00 C ATOM 39 O TRP A 3 3.874 1.939 -1.221 1.00 0.00 O ATOM 40 CB TRP A 3 6.245 1.661 -3.084 1.00 0.00 C ATOM 41 CG TRP A 3 6.706 1.206 -1.736 1.00 0.00 C ATOM 42 CD1 TRP A 3 7.373 1.977 -0.847 1.00 0.00 C ATOM 43 CD2 TRP A 3 6.552 -0.103 -1.107 1.00 0.00 C ATOM 44 NE1 TRP A 3 7.637 1.227 0.285 1.00 0.00 N ATOM 45 CE2 TRP A 3 7.152 -0.054 0.172 1.00 0.00 C ATOM 46 CE3 TRP A 3 5.958 -1.314 -1.512 1.00 0.00 C ATOM 47 CZ2 TRP A 3 7.166 -1.156 1.020 1.00 0.00 C ATOM 48 CZ3 TRP A 3 5.969 -2.431 -0.657 1.00 0.00 C ATOM 49 CH2 TRP A 3 6.573 -2.351 0.606 1.00 0.00 C ATOM 0 H TRP A 3 4.419 2.379 -5.063 1.00 0.00 H new ATOM 0 HA TRP A 3 4.700 0.164 -3.052 1.00 0.00 H new ATOM 0 HB2 TRP A 3 6.890 1.245 -3.858 1.00 0.00 H new ATOM 0 HB3 TRP A 3 6.319 2.746 -3.157 1.00 0.00 H new ATOM 0 HD1 TRP A 3 7.654 3.009 -0.996 1.00 0.00 H new ATOM 0 HE1 TRP A 3 8.131 1.581 1.104 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.492 -1.385 -2.484 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 7.632 -1.088 1.992 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 5.510 -3.355 -0.975 1.00 0.00 H new ATOM 0 HH2 TRP A 3 6.580 -3.212 1.258 1.00 0.00 H new ATOM 60 N LYS A 4 3.031 2.860 -3.028 1.00 0.00 N ATOM 61 CA LYS A 4 2.087 3.682 -2.221 1.00 0.00 C ATOM 62 C LYS A 4 0.678 3.091 -2.328 1.00 0.00 C ATOM 63 O LYS A 4 -0.255 3.557 -1.707 1.00 0.00 O ATOM 64 CB LYS A 4 2.079 5.111 -2.750 1.00 0.00 C ATOM 65 CG LYS A 4 2.861 6.014 -1.792 1.00 0.00 C ATOM 66 CD LYS A 4 2.683 7.476 -2.205 1.00 0.00 C ATOM 67 CE LYS A 4 4.046 8.173 -2.224 1.00 0.00 C ATOM 68 NZ LYS A 4 4.633 8.079 -3.590 1.00 0.00 N ATOM 0 H LYS A 4 2.969 2.992 -4.037 1.00 0.00 H new ATOM 0 HA LYS A 4 2.404 3.682 -1.178 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.525 5.145 -3.744 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.054 5.468 -2.848 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.509 5.869 -0.771 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.918 5.748 -1.806 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.220 7.532 -3.190 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.014 7.982 -1.509 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.936 9.218 -1.935 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.713 7.710 -1.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 5.559 8.552 -3.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.752 7.079 -3.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.999 8.540 -4.273 1.00 0.00 H new ATOM 82 N GLY A 5 0.530 2.047 -3.093 1.00 0.00 N ATOM 83 CA GLY A 5 -0.796 1.386 -3.227 1.00 0.00 C ATOM 84 C GLY A 5 -0.693 0.012 -2.569 1.00 0.00 C ATOM 85 O GLY A 5 -1.615 -0.778 -2.580 1.00 0.00 O ATOM 0 H GLY A 5 1.279 1.619 -3.637 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.572 1.983 -2.748 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.071 1.288 -4.277 1.00 0.00 H new ATOM 89 N ILE A 6 0.447 -0.264 -1.997 1.00 0.00 N ATOM 90 CA ILE A 6 0.673 -1.563 -1.324 1.00 0.00 C ATOM 91 C ILE A 6 1.387 -1.295 0.008 1.00 0.00 C ATOM 92 O ILE A 6 1.174 -1.985 0.985 1.00 0.00 O ATOM 93 CB ILE A 6 1.524 -2.451 -2.249 1.00 0.00 C ATOM 94 CG1 ILE A 6 0.600 -3.399 -3.016 1.00 0.00 C ATOM 95 CG2 ILE A 6 2.536 -3.276 -1.446 1.00 0.00 C ATOM 96 CD1 ILE A 6 0.718 -3.125 -4.517 1.00 0.00 C ATOM 0 H ILE A 6 1.244 0.373 -1.970 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.266 -2.078 -1.120 1.00 0.00 H new ATOM 0 HB ILE A 6 2.073 -1.809 -2.938 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.866 -4.434 -2.803 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -0.431 -3.261 -2.690 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.123 -3.894 -2.126 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.200 -2.606 -0.900 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.006 -3.916 -0.741 1.00 0.00 H new ATOM 0 HD11 ILE A 6 0.060 -3.801 -5.063 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.431 -2.094 -4.722 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.748 -3.285 -4.836 1.00 0.00 H new ATOM 108 N ALA A 7 2.222 -0.284 0.061 1.00 0.00 N ATOM 109 CA ALA A 7 2.921 0.030 1.333 1.00 0.00 C ATOM 110 C ALA A 7 2.080 1.040 2.115 1.00 0.00 C ATOM 111 O ALA A 7 2.299 1.281 3.286 1.00 0.00 O ATOM 112 CB ALA A 7 4.296 0.624 1.025 1.00 0.00 C ATOM 0 H ALA A 7 2.444 0.331 -0.722 1.00 0.00 H new ATOM 0 HA ALA A 7 3.052 -0.876 1.924 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.810 0.855 1.958 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.884 -0.096 0.455 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.176 1.537 0.442 1.00 0.00 H new ATOM 118 N ALA A 8 1.104 1.620 1.469 1.00 0.00 N ATOM 119 CA ALA A 8 0.219 2.603 2.150 1.00 0.00 C ATOM 120 C ALA A 8 -1.199 2.039 2.158 1.00 0.00 C ATOM 121 O ALA A 8 -1.973 2.273 3.062 1.00 0.00 O ATOM 122 CB ALA A 8 0.243 3.929 1.388 1.00 0.00 C ATOM 0 H ALA A 8 0.882 1.451 0.488 1.00 0.00 H new ATOM 0 HA ALA A 8 0.561 2.778 3.170 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.406 4.648 1.888 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.262 4.316 1.363 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.110 3.770 0.369 1.00 0.00 H new ATOM 128 N MET A 9 -1.530 1.275 1.154 1.00 0.00 N ATOM 129 CA MET A 9 -2.881 0.659 1.087 1.00 0.00 C ATOM 130 C MET A 9 -2.787 -0.733 1.703 1.00 0.00 C ATOM 131 O MET A 9 -3.101 -0.932 2.856 1.00 0.00 O ATOM 132 CB MET A 9 -3.317 0.543 -0.374 1.00 0.00 C ATOM 133 CG MET A 9 -3.780 1.909 -0.877 1.00 0.00 C ATOM 134 SD MET A 9 -5.350 1.727 -1.760 1.00 0.00 S ATOM 135 CE MET A 9 -6.105 3.273 -1.203 1.00 0.00 C ATOM 0 H MET A 9 -0.916 1.050 0.371 1.00 0.00 H new ATOM 0 HA MET A 9 -3.608 1.268 1.624 1.00 0.00 H new ATOM 0 HB2 MET A 9 -2.490 0.180 -0.984 1.00 0.00 H new ATOM 0 HB3 MET A 9 -4.124 -0.184 -0.467 1.00 0.00 H new ATOM 0 HG2 MET A 9 -3.899 2.596 -0.039 1.00 0.00 H new ATOM 0 HG3 MET A 9 -3.027 2.340 -1.537 1.00 0.00 H new ATOM 0 HE1 MET A 9 -7.186 3.148 -1.140 1.00 0.00 H new ATOM 0 HE2 MET A 9 -5.713 3.536 -0.221 1.00 0.00 H new ATOM 0 HE3 MET A 9 -5.872 4.068 -1.912 1.00 0.00 H new ATOM 145 N ALA A 10 -2.329 -1.694 0.947 1.00 0.00 N ATOM 146 CA ALA A 10 -2.179 -3.070 1.496 1.00 0.00 C ATOM 147 C ALA A 10 -1.619 -2.957 2.912 1.00 0.00 C ATOM 148 O ALA A 10 -1.912 -3.758 3.780 1.00 0.00 O ATOM 149 CB ALA A 10 -1.211 -3.869 0.620 1.00 0.00 C ATOM 0 H ALA A 10 -2.052 -1.584 -0.029 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.142 -3.580 1.511 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.102 -4.876 1.023 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.601 -3.925 -0.396 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.239 -3.376 0.608 1.00 0.00 H new ATOM 155 N LYS A 11 -0.837 -1.937 3.157 1.00 0.00 N ATOM 156 CA LYS A 11 -0.281 -1.730 4.520 1.00 0.00 C ATOM 157 C LYS A 11 -1.369 -1.082 5.376 1.00 0.00 C ATOM 158 O LYS A 11 -1.643 -1.507 6.480 1.00 0.00 O ATOM 159 CB LYS A 11 0.935 -0.803 4.449 1.00 0.00 C ATOM 160 CG LYS A 11 1.370 -0.424 5.866 1.00 0.00 C ATOM 161 CD LYS A 11 1.600 -1.696 6.686 1.00 0.00 C ATOM 162 CE LYS A 11 2.052 -1.322 8.098 1.00 0.00 C ATOM 163 NZ LYS A 11 3.298 -0.507 8.023 1.00 0.00 N ATOM 0 H LYS A 11 -0.561 -1.238 2.467 1.00 0.00 H new ATOM 0 HA LYS A 11 0.030 -2.681 4.951 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.753 -1.298 3.926 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.689 0.094 3.880 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.284 0.169 5.831 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.607 0.194 6.339 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.682 -2.283 6.731 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.354 -2.319 6.205 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.268 -0.760 8.605 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.229 -2.223 8.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.770 -0.509 8.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.936 -0.912 7.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.058 0.470 7.759 1.00 0.00 H new ATOM 177 N LYS A 12 -2.007 -0.063 4.858 1.00 0.00 N ATOM 178 CA LYS A 12 -3.099 0.601 5.626 1.00 0.00 C ATOM 179 C LYS A 12 -4.438 0.030 5.158 1.00 0.00 C ATOM 180 O LYS A 12 -5.119 -0.661 5.888 1.00 0.00 O ATOM 181 CB LYS A 12 -3.069 2.110 5.373 1.00 0.00 C ATOM 182 CG LYS A 12 -3.598 2.844 6.607 1.00 0.00 C ATOM 183 CD LYS A 12 -4.060 4.247 6.209 1.00 0.00 C ATOM 184 CE LYS A 12 -5.321 4.611 6.996 1.00 0.00 C ATOM 185 NZ LYS A 12 -6.093 5.645 6.251 1.00 0.00 N ATOM 0 H LYS A 12 -1.818 0.336 3.938 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.965 0.420 6.693 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.051 2.433 5.153 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.677 2.356 4.502 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.426 2.288 7.046 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.819 2.908 7.367 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.271 4.972 6.410 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.263 4.285 5.139 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.935 3.724 7.149 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.051 4.985 7.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.950 5.892 6.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.506 6.494 6.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.363 5.272 5.319 1.00 0.00 H new ATOM 199 N LEU A 13 -4.809 0.302 3.938 1.00 0.00 N ATOM 200 CA LEU A 13 -6.092 -0.239 3.409 1.00 0.00 C ATOM 201 C LEU A 13 -6.209 -1.716 3.791 1.00 0.00 C ATOM 202 O LEU A 13 -7.043 -2.090 4.592 1.00 0.00 O ATOM 203 CB LEU A 13 -6.112 -0.099 1.887 1.00 0.00 C ATOM 204 CG LEU A 13 -6.879 1.165 1.501 1.00 0.00 C ATOM 205 CD1 LEU A 13 -8.363 0.981 1.823 1.00 0.00 C ATOM 206 CD2 LEU A 13 -6.330 2.355 2.293 1.00 0.00 C ATOM 0 H LEU A 13 -4.278 0.877 3.283 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.929 0.315 3.833 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.093 -0.051 1.502 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.582 -0.974 1.437 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.760 1.350 0.434 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.910 1.883 1.548 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.755 0.133 1.261 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -8.483 0.796 2.890 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -6.876 3.258 2.019 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -6.450 2.168 3.360 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -5.272 2.487 2.065 1.00 0.00 H new ATOM 218 N LEU A 14 -5.382 -2.565 3.233 1.00 0.00 N ATOM 219 CA LEU A 14 -5.467 -4.013 3.590 1.00 0.00 C ATOM 220 C LEU A 14 -4.671 -4.266 4.870 1.00 0.00 C ATOM 221 O LEU A 14 -4.600 -5.380 5.349 1.00 0.00 O ATOM 222 CB LEU A 14 -4.891 -4.867 2.460 1.00 0.00 C ATOM 223 CG LEU A 14 -5.469 -6.281 2.547 1.00 0.00 C ATOM 224 CD1 LEU A 14 -6.824 -6.326 1.842 1.00 0.00 C ATOM 225 CD2 LEU A 14 -4.510 -7.264 1.872 1.00 0.00 C ATOM 0 H LEU A 14 -4.661 -2.322 2.554 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.512 -4.282 3.744 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.132 -4.423 1.494 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.804 -4.901 2.533 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.597 -6.556 3.594 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.234 -7.334 1.905 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.507 -5.626 2.322 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.699 -6.050 0.795 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.920 -8.272 1.933 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.382 -6.987 0.826 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.544 -7.234 2.376 1.00 0.00 H new HETATM 237 N NH2 A 15 -4.063 -3.268 5.450 1.00 0.00 N TER 240 NH2 A 15