USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 113 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 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000689) USER MOD ----------------------------------------------------------------- ATOM 38 N PHE A 3 -8.277 4.808 3.102 1.00 0.00 N ATOM 39 CA PHE A 3 -6.990 5.343 2.610 1.00 0.00 C ATOM 40 C PHE A 3 -5.975 4.222 2.350 1.00 0.00 C ATOM 41 O PHE A 3 -5.088 4.365 1.500 1.00 0.00 O ATOM 42 CB PHE A 3 -6.376 6.387 3.581 1.00 0.00 C ATOM 43 CG PHE A 3 -6.351 5.990 5.044 1.00 0.00 C ATOM 44 CD1 PHE A 3 -5.447 5.046 5.514 1.00 0.00 C ATOM 45 CD2 PHE A 3 -7.230 6.573 5.944 1.00 0.00 C ATOM 46 CE1 PHE A 3 -5.422 4.693 6.849 1.00 0.00 C ATOM 47 CE2 PHE A 3 -7.210 6.222 7.281 1.00 0.00 C ATOM 48 CZ PHE A 3 -6.305 5.281 7.734 1.00 0.00 C ATOM 0 HA PHE A 3 -7.212 5.844 1.668 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -5.355 6.595 3.263 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -6.935 7.318 3.486 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -4.755 4.582 4.827 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -7.939 7.310 5.596 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -4.713 3.958 7.201 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -7.901 6.683 7.971 1.00 0.00 H new ATOM 0 HZ PHE A 3 -6.288 5.006 8.778 1.00 0.00 H new ATOM 58 N PHE A 4 -6.123 3.101 3.080 1.00 0.00 N ATOM 59 CA PHE A 4 -5.220 1.945 2.964 1.00 0.00 C ATOM 60 C PHE A 4 -5.218 1.354 1.543 1.00 0.00 C ATOM 61 O PHE A 4 -4.149 1.132 0.963 1.00 0.00 O ATOM 62 CB PHE A 4 -5.613 0.870 3.989 1.00 0.00 C ATOM 63 CG PHE A 4 -4.494 -0.070 4.353 1.00 0.00 C ATOM 64 CD1 PHE A 4 -4.289 -1.237 3.634 1.00 0.00 C ATOM 65 CD2 PHE A 4 -3.649 0.216 5.413 1.00 0.00 C ATOM 66 CE1 PHE A 4 -3.262 -2.101 3.965 1.00 0.00 C ATOM 67 CE2 PHE A 4 -2.620 -0.644 5.750 1.00 0.00 C ATOM 68 CZ PHE A 4 -2.428 -1.804 5.024 1.00 0.00 C ATOM 0 H PHE A 4 -6.869 2.973 3.764 1.00 0.00 H new ATOM 0 HA PHE A 4 -4.208 2.293 3.171 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -5.971 1.360 4.895 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -6.445 0.290 3.590 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -4.939 -1.474 2.805 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.796 1.122 5.983 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -3.112 -3.007 3.396 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.968 -0.410 6.579 1.00 0.00 H new ATOM 0 HZ PHE A 4 -1.626 -2.478 5.285 1.00 0.00 H new ATOM 78 N ALA A 5 -6.422 1.137 0.982 1.00 0.00 N ATOM 79 CA ALA A 5 -6.584 0.569 -0.369 1.00 0.00 C ATOM 80 C ALA A 5 -5.930 1.434 -1.453 1.00 0.00 C ATOM 81 O ALA A 5 -5.525 0.923 -2.500 1.00 0.00 O ATOM 82 CB ALA A 5 -8.061 0.374 -0.679 1.00 0.00 C ATOM 0 H ALA A 5 -7.304 1.349 1.449 1.00 0.00 H new ATOM 0 HA ALA A 5 -6.075 -0.395 -0.376 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -8.171 -0.046 -1.679 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -8.499 -0.307 0.051 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -8.573 1.335 -0.631 1.00 0.00 H new ATOM 88 N GLU A 6 -5.834 2.743 -1.185 1.00 0.00 N ATOM 89 CA GLU A 6 -5.219 3.692 -2.117 1.00 0.00 C ATOM 90 C GLU A 6 -3.731 3.871 -1.803 1.00 0.00 C ATOM 91 O GLU A 6 -2.901 3.906 -2.715 1.00 0.00 O ATOM 92 CB GLU A 6 -5.936 5.047 -2.061 1.00 0.00 C ATOM 93 CG GLU A 6 -7.321 5.036 -2.690 1.00 0.00 C ATOM 94 CD GLU A 6 -7.999 6.390 -2.631 1.00 0.00 C ATOM 95 OE1 GLU A 6 -8.641 6.690 -1.601 1.00 0.00 O ATOM 96 OE2 GLU A 6 -7.889 7.153 -3.614 1.00 0.00 O1- ATOM 0 H GLU A 6 -6.177 3.169 -0.324 1.00 0.00 H new ATOM 0 HA GLU A 6 -5.316 3.287 -3.124 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -6.023 5.359 -1.020 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.323 5.793 -2.567 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.241 4.719 -3.730 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -7.942 4.300 -2.179 1.00 0.00 H new ATOM 103 N ASP A 7 -3.407 3.984 -0.502 1.00 0.00 N ATOM 104 CA ASP A 7 -2.021 4.152 -0.039 1.00 0.00 C ATOM 105 C ASP A 7 -1.182 2.875 -0.210 1.00 0.00 C ATOM 106 O ASP A 7 0.035 2.954 -0.402 1.00 0.00 O ATOM 107 CB ASP A 7 -2.000 4.591 1.427 1.00 0.00 C ATOM 108 CG ASP A 7 -2.339 6.060 1.598 1.00 0.00 C ATOM 109 OD1 ASP A 7 -1.463 6.905 1.320 1.00 0.00 O1- ATOM 110 OD2 ASP A 7 -3.479 6.364 2.007 1.00 0.00 O ATOM 0 H ASP A 7 -4.094 3.961 0.251 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.572 4.924 -0.663 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.711 3.989 1.993 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.013 4.398 1.847 1.00 0.00 H new ATOM 115 N VAL A 8 -1.846 1.701 -0.162 1.00 0.00 N ATOM 116 CA VAL A 8 -1.169 0.393 -0.294 1.00 0.00 C ATOM 117 C VAL A 8 -0.419 0.243 -1.644 1.00 0.00 C ATOM 118 O VAL A 8 0.524 -0.546 -1.746 1.00 0.00 O ATOM 119 CB VAL A 8 -2.180 -0.787 -0.076 1.00 0.00 C ATOM 120 CG1 VAL A 8 -3.206 -0.901 -1.206 1.00 0.00 C ATOM 121 CG2 VAL A 8 -1.456 -2.117 0.134 1.00 0.00 C ATOM 0 H VAL A 8 -2.855 1.632 -0.032 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.413 0.349 0.490 1.00 0.00 H new ATOM 0 HB VAL A 8 -2.731 -0.550 0.834 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.880 -1.734 -1.003 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.780 0.023 -1.271 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -2.690 -1.074 -2.150 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -2.188 -2.911 0.282 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.848 -2.343 -0.742 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.815 -2.047 1.012 1.00 0.00 H new ATOM 131 N GLY A 9 -0.854 1.007 -2.659 1.00 0.00 N ATOM 132 CA GLY A 9 -0.232 0.961 -3.983 1.00 0.00 C ATOM 133 C GLY A 9 1.168 1.570 -4.030 1.00 0.00 C ATOM 134 O GLY A 9 1.929 1.293 -4.963 1.00 0.00 O ATOM 0 H GLY A 9 -1.633 1.661 -2.584 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.178 -0.077 -4.312 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.871 1.487 -4.692 1.00 0.00 H new ATOM 138 N SER A 10 1.502 2.394 -3.027 1.00 0.00 N ATOM 139 CA SER A 10 2.813 3.047 -2.959 1.00 0.00 C ATOM 140 C SER A 10 3.434 2.939 -1.563 1.00 0.00 C ATOM 141 O SER A 10 4.615 2.592 -1.433 1.00 0.00 O ATOM 142 CB SER A 10 2.695 4.521 -3.366 1.00 0.00 C ATOM 143 OG SER A 10 2.212 4.646 -4.693 1.00 0.00 O ATOM 0 H SER A 10 0.880 2.623 -2.252 1.00 0.00 H new ATOM 0 HA SER A 10 3.471 2.529 -3.657 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.023 5.038 -2.681 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.669 5.004 -3.283 1.00 0.00 H new ATOM 0 HG SER A 10 2.144 5.595 -4.928 1.00 0.00 H new ATOM 149 N ASN A 11 2.624 3.212 -0.517 1.00 0.00 N ATOM 150 CA ASN A 11 3.088 3.173 0.884 1.00 0.00 C ATOM 151 C ASN A 11 3.654 1.795 1.258 1.00 0.00 C ATOM 152 O ASN A 11 4.755 1.703 1.813 1.00 0.00 O ATOM 153 CB ASN A 11 1.944 3.558 1.835 1.00 0.00 C ATOM 154 CG ASN A 11 2.440 4.143 3.147 1.00 0.00 C ATOM 155 OD1 ASN A 11 2.624 5.354 3.271 1.00 0.00 O ATOM 156 ND2 ASN A 11 2.655 3.281 4.134 1.00 0.00 N ATOM 0 H ASN A 11 1.641 3.463 -0.619 1.00 0.00 H new ATOM 0 HA ASN A 11 3.895 3.898 0.985 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.296 4.282 1.342 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.337 2.676 2.042 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.986 3.615 5.039 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.489 2.285 3.987 1.00 0.00 H new ATOM 163 N LYS A 12 2.905 0.730 0.923 1.00 0.00 N ATOM 164 CA LYS A 12 3.331 -0.647 1.205 1.00 0.00 C ATOM 165 C LYS A 12 4.592 -0.985 0.397 1.00 0.00 C ATOM 166 O LYS A 12 5.601 -1.433 0.963 1.00 0.00 O ATOM 167 CB LYS A 12 2.195 -1.637 0.886 1.00 0.00 C ATOM 168 CG LYS A 12 2.209 -2.907 1.736 1.00 0.00 C ATOM 169 CD LYS A 12 1.507 -2.705 3.077 1.00 0.00 C ATOM 170 CE LYS A 12 1.541 -3.965 3.930 1.00 0.00 C ATOM 171 NZ LYS A 12 2.898 -4.231 4.489 1.00 0.00 N1+ ATOM 0 H LYS A 12 2.001 0.799 0.456 1.00 0.00 H new ATOM 0 HA LYS A 12 3.567 -0.733 2.266 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.239 -1.132 1.025 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.258 -1.917 -0.166 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.722 -3.714 1.190 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.240 -3.216 1.909 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.984 -1.888 3.617 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.472 -2.411 2.904 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.826 -3.868 4.747 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.224 -4.817 3.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.869 -5.089 5.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.574 -4.367 3.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.198 -3.423 5.071 1.00 0.00 H new ATOM 185 N GLY A 13 4.527 -0.712 -0.924 1.00 0.00 N ATOM 186 CA GLY A 13 5.651 -0.957 -1.829 1.00 0.00 C ATOM 187 C GLY A 13 6.894 -0.174 -1.438 1.00 0.00 C ATOM 188 O GLY A 13 8.017 -0.660 -1.612 1.00 0.00 O ATOM 0 H GLY A 13 3.703 -0.321 -1.380 1.00 0.00 H new ATOM 0 HA2 GLY A 13 5.883 -2.022 -1.835 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.361 -0.688 -2.845 1.00 0.00 H new ATOM 192 N ALA A 14 6.685 1.043 -0.908 1.00 0.00 N ATOM 193 CA ALA A 14 7.785 1.896 -0.450 1.00 0.00 C ATOM 194 C ALA A 14 8.276 1.449 0.933 1.00 0.00 C ATOM 195 O ALA A 14 9.488 1.416 1.189 1.00 0.00 O ATOM 196 CB ALA A 14 7.354 3.355 -0.415 1.00 0.00 C ATOM 0 H ALA A 14 5.760 1.455 -0.788 1.00 0.00 H new ATOM 0 HA ALA A 14 8.609 1.798 -1.157 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.185 3.972 -0.072 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.056 3.670 -1.415 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.512 3.469 0.267 1.00 0.00 H new ATOM 202 N ILE A 15 7.318 1.076 1.811 1.00 0.00 N ATOM 203 CA ILE A 15 7.631 0.618 3.173 1.00 0.00 C ATOM 204 C ILE A 15 8.350 -0.749 3.156 1.00 0.00 C ATOM 205 O ILE A 15 9.225 -0.996 3.991 1.00 0.00 O ATOM 206 CB ILE A 15 6.345 0.596 4.078 1.00 0.00 C ATOM 207 CG1 ILE A 15 6.670 1.003 5.546 1.00 0.00 C ATOM 208 CG2 ILE A 15 5.585 -0.739 4.017 1.00 0.00 C ATOM 209 CD1 ILE A 15 7.588 0.064 6.330 1.00 0.00 C ATOM 0 H ILE A 15 6.321 1.085 1.595 1.00 0.00 H new ATOM 0 HA ILE A 15 8.322 1.336 3.615 1.00 0.00 H new ATOM 0 HB ILE A 15 5.672 1.347 3.664 1.00 0.00 H new ATOM 0 HG12 ILE A 15 7.127 1.993 5.532 1.00 0.00 H new ATOM 0 HG13 ILE A 15 5.730 1.093 6.090 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.709 -0.689 4.663 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.269 -0.931 2.992 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.238 -1.545 4.353 1.00 0.00 H new ATOM 0 HD11 ILE A 15 7.737 0.457 7.336 1.00 0.00 H new ATOM 0 HD12 ILE A 15 7.132 -0.924 6.390 1.00 0.00 H new ATOM 0 HD13 ILE A 15 8.550 -0.011 5.823 1.00 0.00 H new ATOM 221 N ILE A 16 7.979 -1.627 2.198 1.00 0.00 N ATOM 222 CA ILE A 16 8.624 -2.951 2.078 1.00 0.00 C ATOM 223 C ILE A 16 10.032 -2.816 1.475 1.00 0.00 C ATOM 224 O ILE A 16 10.983 -3.442 1.952 1.00 0.00 O ATOM 225 CB ILE A 16 7.780 -3.983 1.256 1.00 0.00 C ATOM 226 CG1 ILE A 16 7.403 -3.467 -0.147 1.00 0.00 C ATOM 227 CG2 ILE A 16 6.525 -4.374 2.024 1.00 0.00 C ATOM 228 CD1 ILE A 16 8.310 -3.978 -1.245 1.00 0.00 C ATOM 0 H ILE A 16 7.249 -1.447 1.508 1.00 0.00 H new ATOM 0 HA ILE A 16 8.696 -3.345 3.092 1.00 0.00 H new ATOM 0 HB ILE A 16 8.411 -4.860 1.114 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.377 -3.760 -0.369 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.429 -2.377 -0.143 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.949 -5.092 1.439 1.00 0.00 H new ATOM 0 HG22 ILE A 16 6.806 -4.824 2.976 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.919 -3.487 2.207 1.00 0.00 H new ATOM 0 HD11 ILE A 16 7.984 -3.574 -2.203 1.00 0.00 H new ATOM 0 HD12 ILE A 16 9.334 -3.662 -1.047 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.266 -5.067 -1.276 1.00 0.00 H new ATOM 240 N GLY A 17 10.137 -1.987 0.423 1.00 0.00 N ATOM 241 CA GLY A 17 11.411 -1.731 -0.245 1.00 0.00 C ATOM 242 C GLY A 17 12.364 -0.887 0.593 1.00 0.00 C ATOM 243 O GLY A 17 13.563 -1.174 0.651 1.00 0.00 O ATOM 0 H GLY A 17 9.347 -1.483 0.020 1.00 0.00 H new ATOM 0 HA2 GLY A 17 11.889 -2.682 -0.481 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.223 -1.225 -1.192 1.00 0.00 H new ATOM 247 N LEU A 18 11.819 0.156 1.239 1.00 0.00 N ATOM 248 CA LEU A 18 12.613 1.055 2.076 1.00 0.00 C ATOM 249 C LEU A 18 11.954 1.237 3.447 1.00 0.00 C ATOM 250 O LEU A 18 12.590 0.872 4.458 1.00 0.00 O ATOM 251 CB LEU A 18 12.792 2.414 1.375 1.00 0.00 C ATOM 252 CG LEU A 18 13.996 3.251 1.835 1.00 0.00 C ATOM 253 CD1 LEU A 18 15.259 2.850 1.082 1.00 0.00 C ATOM 254 CD2 LEU A 18 13.712 4.733 1.644 1.00 0.00 C ATOM 255 OXT LEU A 18 10.807 1.732 3.497 1.00 0.00 O1- ATOM 0 H LEU A 18 10.828 0.394 1.194 1.00 0.00 H new ATOM 0 HA LEU A 18 13.597 0.611 2.228 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.883 2.239 0.303 1.00 0.00 H new ATOM 0 HB3 LEU A 18 11.886 3.001 1.526 1.00 0.00 H new ATOM 0 HG LEU A 18 14.159 3.059 2.895 1.00 0.00 H new ATOM 0 HD11 LEU A 18 16.096 3.457 1.426 1.00 0.00 H new ATOM 0 HD12 LEU A 18 15.474 1.798 1.267 1.00 0.00 H new ATOM 0 HD13 LEU A 18 15.111 3.008 0.014 1.00 0.00 H new ATOM 0 HD21 LEU A 18 14.573 5.314 1.974 1.00 0.00 H new ATOM 0 HD22 LEU A 18 13.521 4.934 0.590 1.00 0.00 H new ATOM 0 HD23 LEU A 18 12.838 5.015 2.231 1.00 0.00 H new