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= 0 X(o=0,f=0) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 19 N LEU A 2 13.379 1.515 -2.516 1.00 0.00 N ATOM 20 CA LEU A 2 12.513 2.533 -3.097 1.00 0.00 C ATOM 21 C LEU A 2 11.336 2.727 -2.146 1.00 0.00 C ATOM 22 O LEU A 2 10.951 1.792 -1.442 1.00 0.00 O ATOM 23 CB LEU A 2 11.984 2.121 -4.481 1.00 0.00 C ATOM 24 CG LEU A 2 13.071 2.035 -5.574 1.00 0.00 C ATOM 25 CD1 LEU A 2 13.587 0.600 -5.766 1.00 0.00 C ATOM 26 CD2 LEU A 2 12.520 2.546 -6.905 1.00 0.00 C ATOM 0 HA LEU A 2 13.084 3.452 -3.231 1.00 0.00 H new ATOM 0 HB2 LEU A 2 11.493 1.152 -4.396 1.00 0.00 H new ATOM 0 HB3 LEU A 2 11.225 2.837 -4.795 1.00 0.00 H new ATOM 0 HG LEU A 2 13.904 2.656 -5.245 1.00 0.00 H new ATOM 0 HD11 LEU A 2 14.350 0.589 -6.545 1.00 0.00 H new ATOM 0 HD12 LEU A 2 14.017 0.240 -4.831 1.00 0.00 H new ATOM 0 HD13 LEU A 2 12.761 -0.048 -6.058 1.00 0.00 H new ATOM 0 HD21 LEU A 2 13.295 2.481 -7.669 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.665 1.938 -7.202 1.00 0.00 H new ATOM 0 HD23 LEU A 2 12.206 3.584 -6.794 1.00 0.00 H new ATOM 38 N PHE A 3 10.727 3.916 -2.173 1.00 0.00 N ATOM 39 CA PHE A 3 9.555 4.214 -1.349 1.00 0.00 C ATOM 40 C PHE A 3 8.271 3.607 -1.931 1.00 0.00 C ATOM 41 O PHE A 3 7.261 3.531 -1.241 1.00 0.00 O ATOM 42 CB PHE A 3 9.422 5.733 -1.154 1.00 0.00 C ATOM 43 CG PHE A 3 8.566 6.123 0.040 1.00 0.00 C ATOM 44 CD1 PHE A 3 9.149 6.222 1.318 1.00 0.00 C ATOM 45 CD2 PHE A 3 7.186 6.364 -0.114 1.00 0.00 C ATOM 46 CE1 PHE A 3 8.361 6.559 2.433 1.00 0.00 C ATOM 47 CE2 PHE A 3 6.396 6.691 1.003 1.00 0.00 C ATOM 48 CZ PHE A 3 6.984 6.790 2.276 1.00 0.00 C ATOM 0 H PHE A 3 11.030 4.692 -2.762 1.00 0.00 H new ATOM 0 HA PHE A 3 9.701 3.749 -0.374 1.00 0.00 H new ATOM 0 HB2 PHE A 3 10.416 6.163 -1.033 1.00 0.00 H new ATOM 0 HB3 PHE A 3 8.993 6.170 -2.056 1.00 0.00 H new ATOM 0 HD1 PHE A 3 10.206 6.038 1.442 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.734 6.297 -1.092 1.00 0.00 H new ATOM 0 HE1 PHE A 3 8.814 6.640 3.410 1.00 0.00 H new ATOM 0 HE2 PHE A 3 5.337 6.866 0.883 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.378 7.044 3.133 1.00 0.00 H new ATOM 58 N GLY A 4 8.309 3.124 -3.177 1.00 0.00 N ATOM 59 CA GLY A 4 7.138 2.634 -3.900 1.00 0.00 C ATOM 60 C GLY A 4 6.410 1.493 -3.185 1.00 0.00 C ATOM 61 O GLY A 4 5.199 1.378 -3.320 1.00 0.00 O ATOM 0 H GLY A 4 9.171 3.063 -3.718 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.443 3.460 -4.051 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.448 2.294 -4.888 1.00 0.00 H new ATOM 65 N ALA A 5 7.117 0.680 -2.394 1.00 0.00 N ATOM 66 CA ALA A 5 6.530 -0.362 -1.554 1.00 0.00 C ATOM 67 C ALA A 5 6.017 0.209 -0.225 1.00 0.00 C ATOM 68 O ALA A 5 5.001 -0.254 0.289 1.00 0.00 O ATOM 69 CB ALA A 5 7.583 -1.443 -1.287 1.00 0.00 C ATOM 0 H ALA A 5 8.133 0.731 -2.320 1.00 0.00 H new ATOM 0 HA ALA A 5 5.677 -0.791 -2.080 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.152 -2.224 -0.661 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.909 -1.875 -2.233 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.438 -1.000 -0.777 1.00 0.00 H new ATOM 75 N ILE A 6 6.694 1.233 0.309 1.00 0.00 N ATOM 76 CA ILE A 6 6.386 1.904 1.575 1.00 0.00 C ATOM 77 C ILE A 6 5.143 2.800 1.453 1.00 0.00 C ATOM 78 O ILE A 6 4.578 3.242 2.449 1.00 0.00 O ATOM 79 CB ILE A 6 7.641 2.678 2.064 1.00 0.00 C ATOM 80 CG1 ILE A 6 8.961 1.871 1.960 1.00 0.00 C ATOM 81 CG2 ILE A 6 7.487 3.203 3.504 1.00 0.00 C ATOM 82 CD1 ILE A 6 8.981 0.545 2.733 1.00 0.00 C ATOM 0 H ILE A 6 7.510 1.634 -0.153 1.00 0.00 H new ATOM 0 HA ILE A 6 6.135 1.157 2.328 1.00 0.00 H new ATOM 0 HB ILE A 6 7.711 3.521 1.376 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.158 1.663 0.908 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.779 2.495 2.320 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.392 3.736 3.796 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.635 3.880 3.555 1.00 0.00 H new ATOM 0 HG23 ILE A 6 7.325 2.365 4.182 1.00 0.00 H new ATOM 0 HD11 ILE A 6 9.947 0.058 2.596 1.00 0.00 H new ATOM 0 HD12 ILE A 6 8.820 0.740 3.793 1.00 0.00 H new ATOM 0 HD13 ILE A 6 8.190 -0.106 2.360 1.00 0.00 H new ATOM 94 N ALA A 7 4.692 2.990 0.218 1.00 0.00 N ATOM 95 CA ALA A 7 3.395 3.510 -0.175 1.00 0.00 C ATOM 96 C ALA A 7 2.522 2.369 -0.703 1.00 0.00 C ATOM 97 O ALA A 7 1.406 2.205 -0.223 1.00 0.00 O ATOM 98 CB ALA A 7 3.574 4.610 -1.226 1.00 0.00 C ATOM 0 H ALA A 7 5.270 2.767 -0.592 1.00 0.00 H new ATOM 0 HA ALA A 7 2.895 3.948 0.689 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.598 4.997 -1.518 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.175 5.418 -0.808 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.077 4.199 -2.101 1.00 0.00 H new ATOM 104 N GLY A 8 3.031 1.529 -1.616 1.00 0.00 N ATOM 105 CA GLY A 8 2.223 0.515 -2.286 1.00 0.00 C ATOM 106 C GLY A 8 1.560 -0.466 -1.320 1.00 0.00 C ATOM 107 O GLY A 8 0.415 -0.859 -1.542 1.00 0.00 O ATOM 0 H GLY A 8 4.009 1.538 -1.905 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.452 1.008 -2.878 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.853 -0.040 -2.981 1.00 0.00 H new ATOM 111 N PHE A 9 2.233 -0.833 -0.222 1.00 0.00 N ATOM 112 CA PHE A 9 1.642 -1.688 0.803 1.00 0.00 C ATOM 113 C PHE A 9 0.491 -0.984 1.531 1.00 0.00 C ATOM 114 O PHE A 9 -0.470 -1.639 1.922 1.00 0.00 O ATOM 115 CB PHE A 9 2.728 -2.135 1.792 1.00 0.00 C ATOM 116 CG PHE A 9 2.224 -3.076 2.873 1.00 0.00 C ATOM 117 CD1 PHE A 9 1.881 -4.403 2.549 1.00 0.00 C ATOM 118 CD2 PHE A 9 2.068 -2.620 4.196 1.00 0.00 C ATOM 119 CE1 PHE A 9 1.384 -5.267 3.541 1.00 0.00 C ATOM 120 CE2 PHE A 9 1.572 -3.485 5.188 1.00 0.00 C ATOM 121 CZ PHE A 9 1.229 -4.808 4.860 1.00 0.00 C ATOM 0 H PHE A 9 3.192 -0.547 -0.025 1.00 0.00 H new ATOM 0 HA PHE A 9 1.220 -2.568 0.317 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.529 -2.627 1.240 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.161 -1.253 2.264 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.000 -4.758 1.536 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.330 -1.603 4.450 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.121 -6.284 3.289 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.455 -3.132 6.202 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.846 -5.472 5.621 1.00 0.00 H new ATOM 131 N ILE A 10 0.545 0.345 1.673 1.00 0.00 N ATOM 132 CA ILE A 10 -0.495 1.152 2.306 1.00 0.00 C ATOM 133 C ILE A 10 -1.712 1.270 1.370 1.00 0.00 C ATOM 134 O ILE A 10 -2.803 1.614 1.816 1.00 0.00 O ATOM 135 CB ILE A 10 0.050 2.567 2.646 1.00 0.00 C ATOM 136 CG1 ILE A 10 1.545 2.653 3.036 1.00 0.00 C ATOM 137 CG2 ILE A 10 -0.803 3.246 3.733 1.00 0.00 C ATOM 138 CD1 ILE A 10 1.996 1.829 4.240 1.00 0.00 C ATOM 0 H ILE A 10 1.334 0.900 1.341 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.801 0.663 3.231 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.029 3.098 1.697 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.138 2.346 2.174 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.784 3.698 3.232 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.397 4.234 3.950 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.830 3.345 3.381 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.787 2.641 4.639 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.063 1.979 4.405 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.444 2.146 5.125 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.803 0.773 4.051 1.00 0.00 H new ATOM 150 N GLU A 11 -1.531 0.992 0.075 1.00 0.00 N ATOM 151 CA GLU A 11 -2.528 1.162 -0.968 1.00 0.00 C ATOM 152 C GLU A 11 -3.176 -0.196 -1.202 1.00 0.00 C ATOM 153 O GLU A 11 -4.365 -0.363 -0.942 1.00 0.00 O ATOM 154 CB GLU A 11 -1.868 1.723 -2.242 1.00 0.00 C ATOM 155 CG GLU A 11 -1.386 3.171 -2.065 1.00 0.00 C ATOM 156 CD GLU A 11 -0.538 3.628 -3.257 1.00 0.00 C ATOM 157 OE1 GLU A 11 -1.147 4.047 -4.267 1.00 0.00 O ATOM 158 OE2 GLU A 11 0.707 3.548 -3.152 1.00 0.00 O ATOM 0 H GLU A 11 -0.647 0.628 -0.282 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.295 1.879 -0.676 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.022 1.093 -2.517 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.580 1.678 -3.066 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.246 3.831 -1.954 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.802 3.252 -1.148 1.00 0.00 H new ATOM 165 N ASN A 12 -2.384 -1.194 -1.616 1.00 0.00 N ATOM 166 CA ASN A 12 -2.847 -2.564 -1.806 1.00 0.00 C ATOM 167 C ASN A 12 -3.358 -3.177 -0.499 1.00 0.00 C ATOM 168 O ASN A 12 -4.298 -3.969 -0.532 1.00 0.00 O ATOM 169 CB ASN A 12 -1.706 -3.407 -2.391 1.00 0.00 C ATOM 170 CG ASN A 12 -2.099 -4.871 -2.566 1.00 0.00 C ATOM 171 OD1 ASN A 12 -1.530 -5.750 -1.934 1.00 0.00 O ATOM 172 ND2 ASN A 12 -3.061 -5.164 -3.433 1.00 0.00 N ATOM 0 H ASN A 12 -1.395 -1.066 -1.829 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.686 -2.552 -2.501 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.410 -2.995 -3.356 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -0.837 -3.342 -1.737 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.336 -6.135 -3.581 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.525 -4.418 -3.951 1.00 0.00 H new ATOM 179 N GLY A 13 -2.798 -2.773 0.649 1.00 0.00 N ATOM 180 CA GLY A 13 -3.243 -3.237 1.959 1.00 0.00 C ATOM 181 C GLY A 13 -4.544 -2.580 2.428 1.00 0.00 C ATOM 182 O GLY A 13 -5.000 -2.876 3.530 1.00 0.00 O ATOM 0 H GLY A 13 -2.021 -2.113 0.690 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.382 -4.318 1.925 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.460 -3.039 2.691 1.00 0.00 H new ATOM 186 N TRP A 14 -5.134 -1.689 1.622 1.00 0.00 N ATOM 187 CA TRP A 14 -6.300 -0.895 1.971 1.00 0.00 C ATOM 188 C TRP A 14 -7.327 -1.018 0.846 1.00 0.00 C ATOM 189 O TRP A 14 -8.321 -1.733 0.995 1.00 0.00 O ATOM 190 CB TRP A 14 -5.835 0.543 2.237 1.00 0.00 C ATOM 191 CG TRP A 14 -6.890 1.590 2.404 1.00 0.00 C ATOM 192 CD1 TRP A 14 -8.060 1.451 3.064 1.00 0.00 C ATOM 193 CD2 TRP A 14 -6.895 2.944 1.865 1.00 0.00 C ATOM 194 NE1 TRP A 14 -8.787 2.621 2.967 1.00 0.00 N ATOM 195 CE2 TRP A 14 -8.121 3.574 2.224 1.00 0.00 C ATOM 196 CE3 TRP A 14 -5.994 3.690 1.076 1.00 0.00 C ATOM 197 CZ2 TRP A 14 -8.440 4.880 1.819 1.00 0.00 C ATOM 198 CZ3 TRP A 14 -6.299 5.002 0.667 1.00 0.00 C ATOM 199 CH2 TRP A 14 -7.520 5.596 1.034 1.00 0.00 C ATOM 0 H TRP A 14 -4.795 -1.501 0.679 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.790 -1.246 2.879 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -5.222 0.537 3.138 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.188 0.845 1.413 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -8.378 0.561 3.587 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -9.703 2.763 3.392 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -5.054 3.247 0.781 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -9.380 5.328 2.107 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -5.591 5.556 0.068 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -7.750 6.601 0.713 1.00 0.00 H new ATOM 210 N GLU A 15 -7.047 -0.438 -0.326 1.00 0.00 N ATOM 211 CA GLU A 15 -7.944 -0.440 -1.482 1.00 0.00 C ATOM 212 C GLU A 15 -7.907 -1.782 -2.241 1.00 0.00 C ATOM 213 O GLU A 15 -8.288 -1.879 -3.406 1.00 0.00 O ATOM 214 CB GLU A 15 -7.600 0.744 -2.411 1.00 0.00 C ATOM 215 CG GLU A 15 -7.813 2.127 -1.777 1.00 0.00 C ATOM 216 CD GLU A 15 -9.294 2.439 -1.528 1.00 0.00 C ATOM 217 OE1 GLU A 15 -9.841 1.910 -0.535 1.00 0.00 O ATOM 218 OE2 GLU A 15 -9.870 3.191 -2.345 1.00 0.00 O ATOM 0 H GLU A 15 -6.171 0.056 -0.499 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.965 -0.319 -1.121 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.559 0.656 -2.722 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -8.209 0.673 -3.312 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -7.271 2.177 -0.833 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.389 2.891 -2.429 1.00 0.00 H new ATOM 225 N GLY A 16 -7.508 -2.839 -1.534 1.00 0.00 N ATOM 226 CA GLY A 16 -7.624 -4.242 -1.900 1.00 0.00 C ATOM 227 C GLY A 16 -8.500 -5.024 -0.916 1.00 0.00 C ATOM 228 O GLY A 16 -8.718 -6.213 -1.135 1.00 0.00 O ATOM 0 H GLY A 16 -7.063 -2.723 -0.624 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -8.046 -4.321 -2.902 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.631 -4.690 -1.936 1.00 0.00 H new ATOM 232 N MET A 17 -8.999 -4.389 0.158 1.00 0.00 N ATOM 233 CA MET A 17 -9.848 -5.019 1.174 1.00 0.00 C ATOM 234 C MET A 17 -11.077 -4.177 1.549 1.00 0.00 C ATOM 235 O MET A 17 -11.965 -4.680 2.232 1.00 0.00 O ATOM 236 CB MET A 17 -9.016 -5.343 2.428 1.00 0.00 C ATOM 237 CG MET A 17 -7.880 -6.335 2.151 1.00 0.00 C ATOM 238 SD MET A 17 -7.010 -6.897 3.640 1.00 0.00 S ATOM 239 CE MET A 17 -5.790 -7.997 2.874 1.00 0.00 C ATOM 0 H MET A 17 -8.817 -3.403 0.345 1.00 0.00 H new ATOM 0 HA MET A 17 -10.231 -5.940 0.735 1.00 0.00 H new ATOM 0 HB2 MET A 17 -8.596 -4.420 2.828 1.00 0.00 H new ATOM 0 HB3 MET A 17 -9.671 -5.754 3.196 1.00 0.00 H new ATOM 0 HG2 MET A 17 -8.288 -7.202 1.632 1.00 0.00 H new ATOM 0 HG3 MET A 17 -7.161 -5.869 1.477 1.00 0.00 H new ATOM 0 HE1 MET A 17 -5.160 -8.437 3.647 1.00 0.00 H new ATOM 0 HE2 MET A 17 -6.305 -8.790 2.331 1.00 0.00 H new ATOM 0 HE3 MET A 17 -5.170 -7.427 2.182 1.00 0.00 H new ATOM 249 N ILE A 18 -11.152 -2.918 1.102 1.00 0.00 N ATOM 250 CA ILE A 18 -12.290 -2.026 1.344 1.00 0.00 C ATOM 251 C ILE A 18 -13.548 -2.480 0.585 1.00 0.00 C ATOM 252 O ILE A 18 -14.657 -2.196 1.041 1.00 0.00 O ATOM 253 CB ILE A 18 -11.856 -0.577 1.001 1.00 0.00 C ATOM 254 CG1 ILE A 18 -10.958 -0.012 2.125 1.00 0.00 C ATOM 255 CG2 ILE A 18 -12.997 0.409 0.689 1.00 0.00 C ATOM 256 CD1 ILE A 18 -11.671 0.404 3.421 1.00 0.00 C ATOM 0 H ILE A 18 -10.410 -2.484 0.553 1.00 0.00 H new ATOM 0 HA ILE A 18 -12.574 -2.063 2.396 1.00 0.00 H new ATOM 0 HB ILE A 18 -11.304 -0.667 0.065 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -10.207 -0.762 2.373 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.425 0.855 1.734 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -12.579 1.390 0.464 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -13.563 0.050 -0.170 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -13.658 0.486 1.553 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -10.939 0.784 4.133 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -12.401 1.183 3.201 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -12.180 -0.459 3.850 1.00 0.00 H new