USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 121 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 12 ASN : amide:sc= 1.19 K(o=1.2,f=-0.0076) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 19 N LEU A 2 13.471 1.028 -3.005 1.00 0.00 N ATOM 20 CA LEU A 2 12.723 2.260 -3.250 1.00 0.00 C ATOM 21 C LEU A 2 11.644 2.364 -2.179 1.00 0.00 C ATOM 22 O LEU A 2 11.149 1.350 -1.689 1.00 0.00 O ATOM 23 CB LEU A 2 12.039 2.262 -4.633 1.00 0.00 C ATOM 24 CG LEU A 2 12.918 2.426 -5.892 1.00 0.00 C ATOM 25 CD1 LEU A 2 13.749 3.715 -5.853 1.00 0.00 C ATOM 26 CD2 LEU A 2 13.827 1.223 -6.174 1.00 0.00 C ATOM 0 HA LEU A 2 13.418 3.099 -3.222 1.00 0.00 H new ATOM 0 HB2 LEU A 2 11.490 1.326 -4.732 1.00 0.00 H new ATOM 0 HB3 LEU A 2 11.302 3.065 -4.637 1.00 0.00 H new ATOM 0 HG LEU A 2 12.208 2.489 -6.717 1.00 0.00 H new ATOM 0 HD11 LEU A 2 14.351 3.787 -6.759 1.00 0.00 H new ATOM 0 HD12 LEU A 2 13.083 4.576 -5.790 1.00 0.00 H new ATOM 0 HD13 LEU A 2 14.404 3.699 -4.982 1.00 0.00 H new ATOM 0 HD21 LEU A 2 14.413 1.413 -7.073 1.00 0.00 H new ATOM 0 HD22 LEU A 2 14.498 1.068 -5.329 1.00 0.00 H new ATOM 0 HD23 LEU A 2 13.216 0.332 -6.320 1.00 0.00 H new ATOM 38 N PHE A 3 11.230 3.595 -1.874 1.00 0.00 N ATOM 39 CA PHE A 3 10.191 3.850 -0.878 1.00 0.00 C ATOM 40 C PHE A 3 8.786 3.565 -1.424 1.00 0.00 C ATOM 41 O PHE A 3 7.837 3.473 -0.653 1.00 0.00 O ATOM 42 CB PHE A 3 10.304 5.292 -0.357 1.00 0.00 C ATOM 43 CG PHE A 3 9.660 5.500 1.003 1.00 0.00 C ATOM 44 CD1 PHE A 3 10.398 5.232 2.172 1.00 0.00 C ATOM 45 CD2 PHE A 3 8.325 5.938 1.109 1.00 0.00 C ATOM 46 CE1 PHE A 3 9.807 5.400 3.437 1.00 0.00 C ATOM 47 CE2 PHE A 3 7.732 6.098 2.374 1.00 0.00 C ATOM 48 CZ PHE A 3 8.473 5.830 3.539 1.00 0.00 C ATOM 0 H PHE A 3 11.604 4.439 -2.309 1.00 0.00 H new ATOM 0 HA PHE A 3 10.348 3.162 -0.047 1.00 0.00 H new ATOM 0 HB2 PHE A 3 11.357 5.566 -0.297 1.00 0.00 H new ATOM 0 HB3 PHE A 3 9.840 5.967 -1.076 1.00 0.00 H new ATOM 0 HD1 PHE A 3 11.422 4.896 2.097 1.00 0.00 H new ATOM 0 HD2 PHE A 3 7.756 6.151 0.216 1.00 0.00 H new ATOM 0 HE1 PHE A 3 10.379 5.198 4.331 1.00 0.00 H new ATOM 0 HE2 PHE A 3 6.706 6.427 2.451 1.00 0.00 H new ATOM 0 HZ PHE A 3 8.018 5.954 4.510 1.00 0.00 H new ATOM 58 N GLY A 4 8.644 3.395 -2.743 1.00 0.00 N ATOM 59 CA GLY A 4 7.358 3.314 -3.430 1.00 0.00 C ATOM 60 C GLY A 4 6.422 2.270 -2.823 1.00 0.00 C ATOM 61 O GLY A 4 5.246 2.544 -2.638 1.00 0.00 O ATOM 0 H GLY A 4 9.441 3.308 -3.374 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.874 4.290 -3.399 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.528 3.075 -4.480 1.00 0.00 H new ATOM 65 N ALA A 5 6.942 1.094 -2.465 1.00 0.00 N ATOM 66 CA ALA A 5 6.197 -0.012 -1.871 1.00 0.00 C ATOM 67 C ALA A 5 5.779 0.266 -0.423 1.00 0.00 C ATOM 68 O ALA A 5 4.796 -0.313 0.036 1.00 0.00 O ATOM 69 CB ALA A 5 7.051 -1.283 -1.932 1.00 0.00 C ATOM 0 H ALA A 5 7.932 0.880 -2.587 1.00 0.00 H new ATOM 0 HA ALA A 5 5.280 -0.139 -2.446 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.500 -2.113 -1.490 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.284 -1.515 -2.971 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.977 -1.126 -1.379 1.00 0.00 H new ATOM 75 N ILE A 6 6.468 1.179 0.277 1.00 0.00 N ATOM 76 CA ILE A 6 6.144 1.600 1.642 1.00 0.00 C ATOM 77 C ILE A 6 4.904 2.515 1.653 1.00 0.00 C ATOM 78 O ILE A 6 4.363 2.835 2.708 1.00 0.00 O ATOM 79 CB ILE A 6 7.393 2.249 2.299 1.00 0.00 C ATOM 80 CG1 ILE A 6 8.713 1.472 2.056 1.00 0.00 C ATOM 81 CG2 ILE A 6 7.220 2.475 3.813 1.00 0.00 C ATOM 82 CD1 ILE A 6 8.733 0.030 2.582 1.00 0.00 C ATOM 0 H ILE A 6 7.286 1.655 -0.103 1.00 0.00 H new ATOM 0 HA ILE A 6 5.879 0.731 2.244 1.00 0.00 H new ATOM 0 HB ILE A 6 7.474 3.213 1.796 1.00 0.00 H new ATOM 0 HG12 ILE A 6 8.912 1.453 0.984 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.530 2.022 2.522 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.123 2.931 4.218 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.371 3.136 3.988 1.00 0.00 H new ATOM 0 HG23 ILE A 6 7.043 1.519 4.306 1.00 0.00 H new ATOM 0 HD11 ILE A 6 9.699 -0.424 2.362 1.00 0.00 H new ATOM 0 HD12 ILE A 6 8.571 0.034 3.660 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.943 -0.545 2.098 1.00 0.00 H new ATOM 94 N ALA A 7 4.417 2.857 0.461 1.00 0.00 N ATOM 95 CA ALA A 7 3.083 3.359 0.182 1.00 0.00 C ATOM 96 C ALA A 7 2.292 2.312 -0.612 1.00 0.00 C ATOM 97 O ALA A 7 1.148 2.037 -0.260 1.00 0.00 O ATOM 98 CB ALA A 7 3.174 4.691 -0.569 1.00 0.00 C ATOM 0 H ALA A 7 4.983 2.784 -0.384 1.00 0.00 H new ATOM 0 HA ALA A 7 2.553 3.541 1.117 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.170 5.062 -0.775 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.711 5.417 0.042 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.706 4.543 -1.509 1.00 0.00 H new ATOM 104 N GLY A 8 2.900 1.647 -1.607 1.00 0.00 N ATOM 105 CA GLY A 8 2.187 0.748 -2.507 1.00 0.00 C ATOM 106 C GLY A 8 1.468 -0.382 -1.771 1.00 0.00 C ATOM 107 O GLY A 8 0.337 -0.718 -2.129 1.00 0.00 O ATOM 0 H GLY A 8 3.898 1.722 -1.804 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.460 1.320 -3.083 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.892 0.320 -3.219 1.00 0.00 H new ATOM 111 N PHE A 9 2.093 -0.948 -0.731 1.00 0.00 N ATOM 112 CA PHE A 9 1.499 -1.994 0.100 1.00 0.00 C ATOM 113 C PHE A 9 0.444 -1.448 1.077 1.00 0.00 C ATOM 114 O PHE A 9 -0.346 -2.219 1.611 1.00 0.00 O ATOM 115 CB PHE A 9 2.626 -2.724 0.848 1.00 0.00 C ATOM 116 CG PHE A 9 2.184 -3.967 1.599 1.00 0.00 C ATOM 117 CD1 PHE A 9 1.780 -5.115 0.888 1.00 0.00 C ATOM 118 CD2 PHE A 9 2.162 -3.979 3.008 1.00 0.00 C ATOM 119 CE1 PHE A 9 1.357 -6.264 1.580 1.00 0.00 C ATOM 120 CE2 PHE A 9 1.742 -5.129 3.699 1.00 0.00 C ATOM 121 CZ PHE A 9 1.338 -6.271 2.985 1.00 0.00 C ATOM 0 H PHE A 9 3.036 -0.687 -0.442 1.00 0.00 H new ATOM 0 HA PHE A 9 0.968 -2.691 -0.548 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.398 -3.004 0.131 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.083 -2.032 1.555 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.795 -5.112 -0.192 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.469 -3.102 3.559 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.047 -7.141 1.031 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.730 -5.135 4.779 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.013 -7.153 3.516 1.00 0.00 H new ATOM 131 N ILE A 10 0.396 -0.131 1.302 1.00 0.00 N ATOM 132 CA ILE A 10 -0.622 0.539 2.111 1.00 0.00 C ATOM 133 C ILE A 10 -1.837 0.839 1.224 1.00 0.00 C ATOM 134 O ILE A 10 -2.977 0.708 1.658 1.00 0.00 O ATOM 135 CB ILE A 10 -0.074 1.861 2.707 1.00 0.00 C ATOM 136 CG1 ILE A 10 1.405 1.825 3.155 1.00 0.00 C ATOM 137 CG2 ILE A 10 -0.983 2.349 3.846 1.00 0.00 C ATOM 138 CD1 ILE A 10 1.787 0.768 4.190 1.00 0.00 C ATOM 0 H ILE A 10 1.084 0.514 0.915 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.906 -0.113 2.936 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.089 2.574 1.882 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.024 1.673 2.271 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.661 2.804 3.559 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.586 3.278 4.255 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.988 2.522 3.461 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.020 1.593 4.631 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.850 0.849 4.418 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.208 0.924 5.100 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.576 -0.224 3.791 1.00 0.00 H new ATOM 150 N GLU A 11 -1.587 1.211 -0.033 1.00 0.00 N ATOM 151 CA GLU A 11 -2.570 1.602 -1.034 1.00 0.00 C ATOM 152 C GLU A 11 -3.309 0.347 -1.479 1.00 0.00 C ATOM 153 O GLU A 11 -4.521 0.255 -1.305 1.00 0.00 O ATOM 154 CB GLU A 11 -1.864 2.291 -2.215 1.00 0.00 C ATOM 155 CG GLU A 11 -1.345 3.691 -1.852 1.00 0.00 C ATOM 156 CD GLU A 11 -0.427 4.246 -2.945 1.00 0.00 C ATOM 157 OE1 GLU A 11 0.756 3.836 -2.969 1.00 0.00 O ATOM 158 OE2 GLU A 11 -0.917 5.073 -3.745 1.00 0.00 O ATOM 0 H GLU A 11 -0.635 1.248 -0.397 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.286 2.314 -0.623 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.030 1.672 -2.547 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.557 2.369 -3.053 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.188 4.366 -1.705 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.803 3.646 -0.907 1.00 0.00 H new ATOM 165 N ASN A 12 -2.560 -0.661 -1.946 1.00 0.00 N ATOM 166 CA ASN A 12 -3.076 -2.008 -2.185 1.00 0.00 C ATOM 167 C ASN A 12 -3.412 -2.717 -0.866 1.00 0.00 C ATOM 168 O ASN A 12 -3.971 -3.809 -0.897 1.00 0.00 O ATOM 169 CB ASN A 12 -2.070 -2.851 -2.989 1.00 0.00 C ATOM 170 CG ASN A 12 -1.817 -2.303 -4.390 1.00 0.00 C ATOM 171 OD1 ASN A 12 -2.481 -2.677 -5.347 1.00 0.00 O ATOM 172 ND2 ASN A 12 -0.844 -1.416 -4.540 1.00 0.00 N ATOM 0 H ASN A 12 -1.570 -0.559 -2.169 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.992 -1.905 -2.767 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.126 -2.895 -2.446 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.441 -3.873 -3.066 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.639 -1.035 -5.464 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.300 -1.115 -3.732 1.00 0.00 H new ATOM 179 N GLY A 13 -3.083 -2.117 0.287 1.00 0.00 N ATOM 180 CA GLY A 13 -3.544 -2.595 1.585 1.00 0.00 C ATOM 181 C GLY A 13 -5.000 -2.191 1.802 1.00 0.00 C ATOM 182 O GLY A 13 -5.869 -3.037 1.997 1.00 0.00 O ATOM 0 H GLY A 13 -2.490 -1.288 0.339 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.447 -3.679 1.638 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.921 -2.180 2.377 1.00 0.00 H new ATOM 186 N TRP A 14 -5.264 -0.884 1.735 1.00 0.00 N ATOM 187 CA TRP A 14 -6.576 -0.260 1.816 1.00 0.00 C ATOM 188 C TRP A 14 -7.476 -0.835 0.725 1.00 0.00 C ATOM 189 O TRP A 14 -8.498 -1.466 1.014 1.00 0.00 O ATOM 190 CB TRP A 14 -6.359 1.256 1.678 1.00 0.00 C ATOM 191 CG TRP A 14 -7.552 2.128 1.444 1.00 0.00 C ATOM 192 CD1 TRP A 14 -8.769 1.993 2.014 1.00 0.00 C ATOM 193 CD2 TRP A 14 -7.663 3.265 0.535 1.00 0.00 C ATOM 194 NE1 TRP A 14 -9.603 2.999 1.565 1.00 0.00 N ATOM 195 CE2 TRP A 14 -8.979 3.801 0.634 1.00 0.00 C ATOM 196 CE3 TRP A 14 -6.784 3.877 -0.384 1.00 0.00 C ATOM 197 CZ2 TRP A 14 -9.401 4.899 -0.133 1.00 0.00 C ATOM 198 CZ3 TRP A 14 -7.197 4.973 -1.165 1.00 0.00 C ATOM 199 CH2 TRP A 14 -8.501 5.486 -1.039 1.00 0.00 C ATOM 0 H TRP A 14 -4.520 -0.197 1.616 1.00 0.00 H new ATOM 0 HA TRP A 14 -7.076 -0.459 2.764 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -5.866 1.605 2.586 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.663 1.418 0.855 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -9.047 1.218 2.713 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -10.563 3.132 1.884 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -5.778 3.498 -0.490 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -10.403 5.287 -0.028 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -6.509 5.423 -1.865 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -8.810 6.330 -1.638 1.00 0.00 H new ATOM 210 N GLU A 15 -7.032 -0.719 -0.528 1.00 0.00 N ATOM 211 CA GLU A 15 -7.754 -1.212 -1.698 1.00 0.00 C ATOM 212 C GLU A 15 -7.495 -2.711 -1.934 1.00 0.00 C ATOM 213 O GLU A 15 -7.616 -3.207 -3.051 1.00 0.00 O ATOM 214 CB GLU A 15 -7.426 -0.349 -2.933 1.00 0.00 C ATOM 215 CG GLU A 15 -7.794 1.137 -2.776 1.00 0.00 C ATOM 216 CD GLU A 15 -9.309 1.368 -2.713 1.00 0.00 C ATOM 217 OE1 GLU A 15 -9.892 1.123 -1.633 1.00 0.00 O ATOM 218 OE2 GLU A 15 -9.874 1.783 -3.751 1.00 0.00 O ATOM 0 H GLU A 15 -6.145 -0.272 -0.760 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.824 -1.118 -1.511 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.360 -0.428 -3.145 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.954 -0.754 -3.797 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -7.333 1.527 -1.869 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.379 1.700 -3.612 1.00 0.00 H new ATOM 225 N GLY A 16 -7.131 -3.413 -0.859 1.00 0.00 N ATOM 226 CA GLY A 16 -7.130 -4.863 -0.709 1.00 0.00 C ATOM 227 C GLY A 16 -8.020 -5.304 0.462 1.00 0.00 C ATOM 228 O GLY A 16 -7.999 -6.479 0.830 1.00 0.00 O ATOM 0 H GLY A 16 -6.807 -2.946 -0.012 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.482 -5.326 -1.631 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.111 -5.213 -0.546 1.00 0.00 H new ATOM 232 N MET A 17 -8.765 -4.369 1.077 1.00 0.00 N ATOM 233 CA MET A 17 -9.715 -4.625 2.158 1.00 0.00 C ATOM 234 C MET A 17 -11.095 -4.058 1.844 1.00 0.00 C ATOM 235 O MET A 17 -12.108 -4.688 2.144 1.00 0.00 O ATOM 236 CB MET A 17 -9.172 -4.069 3.487 1.00 0.00 C ATOM 237 CG MET A 17 -7.930 -4.820 3.982 1.00 0.00 C ATOM 238 SD MET A 17 -8.240 -6.517 4.542 1.00 0.00 S ATOM 239 CE MET A 17 -6.546 -7.155 4.483 1.00 0.00 C ATOM 0 H MET A 17 -8.716 -3.383 0.822 1.00 0.00 H new ATOM 0 HA MET A 17 -9.831 -5.704 2.256 1.00 0.00 H new ATOM 0 HB2 MET A 17 -8.927 -3.014 3.361 1.00 0.00 H new ATOM 0 HB3 MET A 17 -9.952 -4.127 4.246 1.00 0.00 H new ATOM 0 HG2 MET A 17 -7.194 -4.846 3.178 1.00 0.00 H new ATOM 0 HG3 MET A 17 -7.485 -4.257 4.803 1.00 0.00 H new ATOM 0 HE1 MET A 17 -6.539 -8.198 4.798 1.00 0.00 H new ATOM 0 HE2 MET A 17 -6.165 -7.081 3.465 1.00 0.00 H new ATOM 0 HE3 MET A 17 -5.914 -6.570 5.151 1.00 0.00 H new ATOM 249 N ILE A 18 -11.134 -2.906 1.179 1.00 0.00 N ATOM 250 CA ILE A 18 -12.359 -2.252 0.704 1.00 0.00 C ATOM 251 C ILE A 18 -13.097 -3.147 -0.303 1.00 0.00 C ATOM 252 O ILE A 18 -14.326 -3.188 -0.310 1.00 0.00 O ATOM 253 CB ILE A 18 -11.994 -0.871 0.108 1.00 0.00 C ATOM 254 CG1 ILE A 18 -11.500 0.104 1.200 1.00 0.00 C ATOM 255 CG2 ILE A 18 -13.119 -0.217 -0.715 1.00 0.00 C ATOM 256 CD1 ILE A 18 -12.547 0.601 2.208 1.00 0.00 C ATOM 0 H ILE A 18 -10.290 -2.383 0.947 1.00 0.00 H new ATOM 0 HA ILE A 18 -13.044 -2.094 1.537 1.00 0.00 H new ATOM 0 HB ILE A 18 -11.183 -1.076 -0.591 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -10.699 -0.385 1.755 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -11.063 0.973 0.708 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -12.779 0.746 -1.095 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -13.382 -0.865 -1.551 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -13.994 -0.069 -0.082 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -12.074 1.277 2.920 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -13.340 1.129 1.678 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -12.971 -0.250 2.742 1.00 0.00 H new