USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=1 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 -172:sc= -0.0166 (180deg=-0.136) USER MOD ----------------------------------------------------------------- ATOM 19 N LEU A 2 13.201 0.523 -2.275 1.00 0.00 N ATOM 20 CA LEU A 2 12.590 1.760 -2.748 1.00 0.00 C ATOM 21 C LEU A 2 11.397 2.068 -1.849 1.00 0.00 C ATOM 22 O LEU A 2 10.768 1.151 -1.318 1.00 0.00 O ATOM 23 CB LEU A 2 12.101 1.640 -4.202 1.00 0.00 C ATOM 24 CG LEU A 2 13.229 1.455 -5.239 1.00 0.00 C ATOM 25 CD1 LEU A 2 13.440 -0.022 -5.608 1.00 0.00 C ATOM 26 CD2 LEU A 2 12.913 2.245 -6.509 1.00 0.00 C ATOM 0 HA LEU A 2 13.336 2.554 -2.714 1.00 0.00 H new ATOM 0 HB2 LEU A 2 11.416 0.796 -4.274 1.00 0.00 H new ATOM 0 HB3 LEU A 2 11.533 2.534 -4.457 1.00 0.00 H new ATOM 0 HG LEU A 2 14.146 1.827 -4.782 1.00 0.00 H new ATOM 0 HD11 LEU A 2 14.243 -0.103 -6.340 1.00 0.00 H new ATOM 0 HD12 LEU A 2 13.706 -0.586 -4.714 1.00 0.00 H new ATOM 0 HD13 LEU A 2 12.521 -0.426 -6.032 1.00 0.00 H new ATOM 0 HD21 LEU A 2 13.716 2.107 -7.233 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.975 1.889 -6.935 1.00 0.00 H new ATOM 0 HD23 LEU A 2 12.822 3.304 -6.266 1.00 0.00 H new ATOM 38 N PHE A 3 11.036 3.351 -1.749 1.00 0.00 N ATOM 39 CA PHE A 3 9.871 3.781 -0.979 1.00 0.00 C ATOM 40 C PHE A 3 8.553 3.390 -1.659 1.00 0.00 C ATOM 41 O PHE A 3 7.505 3.405 -1.024 1.00 0.00 O ATOM 42 CB PHE A 3 9.945 5.292 -0.712 1.00 0.00 C ATOM 43 CG PHE A 3 9.027 5.756 0.407 1.00 0.00 C ATOM 44 CD1 PHE A 3 9.463 5.692 1.745 1.00 0.00 C ATOM 45 CD2 PHE A 3 7.727 6.218 0.122 1.00 0.00 C ATOM 46 CE1 PHE A 3 8.603 6.080 2.789 1.00 0.00 C ATOM 47 CE2 PHE A 3 6.864 6.594 1.166 1.00 0.00 C ATOM 48 CZ PHE A 3 7.303 6.527 2.500 1.00 0.00 C ATOM 0 H PHE A 3 11.542 4.115 -2.198 1.00 0.00 H new ATOM 0 HA PHE A 3 9.888 3.259 -0.022 1.00 0.00 H new ATOM 0 HB2 PHE A 3 10.972 5.559 -0.463 1.00 0.00 H new ATOM 0 HB3 PHE A 3 9.689 5.827 -1.626 1.00 0.00 H new ATOM 0 HD1 PHE A 3 10.460 5.344 1.970 1.00 0.00 H new ATOM 0 HD2 PHE A 3 7.392 6.284 -0.903 1.00 0.00 H new ATOM 0 HE1 PHE A 3 8.943 6.034 3.813 1.00 0.00 H new ATOM 0 HE2 PHE A 3 5.864 6.934 0.943 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.641 6.819 3.302 1.00 0.00 H new ATOM 58 N GLY A 4 8.597 2.968 -2.927 1.00 0.00 N ATOM 59 CA GLY A 4 7.426 2.578 -3.708 1.00 0.00 C ATOM 60 C GLY A 4 6.616 1.443 -3.071 1.00 0.00 C ATOM 61 O GLY A 4 5.418 1.355 -3.309 1.00 0.00 O ATOM 0 H GLY A 4 9.470 2.887 -3.448 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.780 3.446 -3.838 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.749 2.270 -4.702 1.00 0.00 H new ATOM 65 N ALA A 5 7.238 0.609 -2.231 1.00 0.00 N ATOM 66 CA ALA A 5 6.566 -0.406 -1.427 1.00 0.00 C ATOM 67 C ALA A 5 5.901 0.224 -0.199 1.00 0.00 C ATOM 68 O ALA A 5 4.756 -0.089 0.114 1.00 0.00 O ATOM 69 CB ALA A 5 7.586 -1.464 -0.993 1.00 0.00 C ATOM 0 H ALA A 5 8.248 0.625 -2.091 1.00 0.00 H new ATOM 0 HA ALA A 5 5.787 -0.875 -2.028 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.088 -2.225 -0.392 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.025 -1.929 -1.875 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.371 -0.992 -0.403 1.00 0.00 H new ATOM 75 N ILE A 6 6.607 1.142 0.473 1.00 0.00 N ATOM 76 CA ILE A 6 6.175 1.847 1.683 1.00 0.00 C ATOM 77 C ILE A 6 5.070 2.876 1.382 1.00 0.00 C ATOM 78 O ILE A 6 4.427 3.400 2.283 1.00 0.00 O ATOM 79 CB ILE A 6 7.415 2.481 2.371 1.00 0.00 C ATOM 80 CG1 ILE A 6 8.643 1.538 2.460 1.00 0.00 C ATOM 81 CG2 ILE A 6 7.099 3.023 3.778 1.00 0.00 C ATOM 82 CD1 ILE A 6 8.396 0.212 3.194 1.00 0.00 C ATOM 0 H ILE A 6 7.539 1.426 0.172 1.00 0.00 H new ATOM 0 HA ILE A 6 5.726 1.135 2.375 1.00 0.00 H new ATOM 0 HB ILE A 6 7.679 3.309 1.713 1.00 0.00 H new ATOM 0 HG12 ILE A 6 8.986 1.317 1.449 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.452 2.068 2.962 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.001 3.455 4.213 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.327 3.789 3.708 1.00 0.00 H new ATOM 0 HG23 ILE A 6 6.745 2.209 4.411 1.00 0.00 H new ATOM 0 HD11 ILE A 6 9.314 -0.376 3.202 1.00 0.00 H new ATOM 0 HD12 ILE A 6 8.086 0.416 4.219 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.612 -0.347 2.682 1.00 0.00 H new ATOM 94 N ALA A 7 4.825 3.103 0.097 1.00 0.00 N ATOM 95 CA ALA A 7 3.710 3.821 -0.490 1.00 0.00 C ATOM 96 C ALA A 7 2.694 2.820 -1.046 1.00 0.00 C ATOM 97 O ALA A 7 1.518 2.898 -0.706 1.00 0.00 O ATOM 98 CB ALA A 7 4.227 4.756 -1.588 1.00 0.00 C ATOM 0 H ALA A 7 5.461 2.756 -0.621 1.00 0.00 H new ATOM 0 HA ALA A 7 3.213 4.426 0.268 1.00 0.00 H new ATOM 0 HB1 ALA A 7 3.390 5.296 -2.030 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.932 5.468 -1.158 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.728 4.170 -2.359 1.00 0.00 H new ATOM 104 N GLY A 8 3.123 1.856 -1.872 1.00 0.00 N ATOM 105 CA GLY A 8 2.211 0.933 -2.541 1.00 0.00 C ATOM 106 C GLY A 8 1.374 0.112 -1.560 1.00 0.00 C ATOM 107 O GLY A 8 0.189 -0.122 -1.806 1.00 0.00 O ATOM 0 H GLY A 8 4.107 1.699 -2.091 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.546 1.497 -3.195 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.785 0.258 -3.175 1.00 0.00 H new ATOM 111 N PHE A 9 1.963 -0.292 -0.428 1.00 0.00 N ATOM 112 CA PHE A 9 1.270 -1.053 0.602 1.00 0.00 C ATOM 113 C PHE A 9 0.184 -0.219 1.286 1.00 0.00 C ATOM 114 O PHE A 9 -0.797 -0.787 1.755 1.00 0.00 O ATOM 115 CB PHE A 9 2.281 -1.582 1.629 1.00 0.00 C ATOM 116 CG PHE A 9 1.642 -2.438 2.707 1.00 0.00 C ATOM 117 CD1 PHE A 9 1.202 -3.740 2.401 1.00 0.00 C ATOM 118 CD2 PHE A 9 1.428 -1.914 3.997 1.00 0.00 C ATOM 119 CE1 PHE A 9 0.547 -4.512 3.377 1.00 0.00 C ATOM 120 CE2 PHE A 9 0.775 -2.687 4.973 1.00 0.00 C ATOM 121 CZ PHE A 9 0.333 -3.986 4.663 1.00 0.00 C ATOM 0 H PHE A 9 2.939 -0.096 -0.206 1.00 0.00 H new ATOM 0 HA PHE A 9 0.773 -1.898 0.125 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.042 -2.167 1.113 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.790 -0.739 2.097 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.368 -4.147 1.414 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.766 -0.917 4.237 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.208 -5.509 3.139 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.613 -2.283 5.961 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.170 -4.579 5.412 1.00 0.00 H new ATOM 131 N ILE A 10 0.306 1.114 1.302 1.00 0.00 N ATOM 132 CA ILE A 10 -0.715 1.985 1.895 1.00 0.00 C ATOM 133 C ILE A 10 -2.012 1.903 1.076 1.00 0.00 C ATOM 134 O ILE A 10 -3.095 2.140 1.607 1.00 0.00 O ATOM 135 CB ILE A 10 -0.208 3.448 1.996 1.00 0.00 C ATOM 136 CG1 ILE A 10 1.246 3.585 2.507 1.00 0.00 C ATOM 137 CG2 ILE A 10 -1.135 4.310 2.873 1.00 0.00 C ATOM 138 CD1 ILE A 10 1.573 2.878 3.826 1.00 0.00 C ATOM 0 H ILE A 10 1.104 1.614 0.910 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.922 1.641 2.908 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.222 3.811 0.968 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.916 3.201 1.738 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.469 4.646 2.623 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.748 5.328 2.920 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.136 4.322 2.442 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.178 3.891 3.878 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.620 3.047 4.079 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.939 3.275 4.619 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.393 1.808 3.720 1.00 0.00 H new ATOM 150 N GLU A 11 -1.908 1.519 -0.202 1.00 0.00 N ATOM 151 CA GLU A 11 -2.999 1.535 -1.154 1.00 0.00 C ATOM 152 C GLU A 11 -3.459 0.100 -1.354 1.00 0.00 C ATOM 153 O GLU A 11 -4.586 -0.236 -1.007 1.00 0.00 O ATOM 154 CB GLU A 11 -2.546 2.199 -2.464 1.00 0.00 C ATOM 155 CG GLU A 11 -1.923 3.589 -2.251 1.00 0.00 C ATOM 156 CD GLU A 11 -2.802 4.549 -1.439 1.00 0.00 C ATOM 157 OE1 GLU A 11 -4.024 4.582 -1.705 1.00 0.00 O ATOM 158 OE2 GLU A 11 -2.236 5.241 -0.564 1.00 0.00 O ATOM 0 H GLU A 11 -1.033 1.181 -0.603 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.839 2.124 -0.786 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.820 1.554 -2.959 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.401 2.289 -3.133 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.965 3.473 -1.744 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.717 4.036 -3.223 1.00 0.00 H new ATOM 165 N ASN A 12 -2.576 -0.781 -1.838 1.00 0.00 N ATOM 166 CA ASN A 12 -2.898 -2.186 -2.061 1.00 0.00 C ATOM 167 C ASN A 12 -3.222 -2.923 -0.756 1.00 0.00 C ATOM 168 O ASN A 12 -3.984 -3.887 -0.782 1.00 0.00 O ATOM 169 CB ASN A 12 -1.733 -2.860 -2.795 1.00 0.00 C ATOM 170 CG ASN A 12 -2.010 -4.330 -3.098 1.00 0.00 C ATOM 171 OD1 ASN A 12 -1.346 -5.213 -2.573 1.00 0.00 O ATOM 172 ND2 ASN A 12 -2.971 -4.619 -3.967 1.00 0.00 N ATOM 0 H ASN A 12 -1.618 -0.534 -2.085 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.797 -2.236 -2.675 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.539 -2.330 -3.727 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -0.830 -2.780 -2.189 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.166 -5.591 -4.207 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.514 -3.869 -4.395 1.00 0.00 H new ATOM 179 N GLY A 13 -2.708 -2.446 0.386 1.00 0.00 N ATOM 180 CA GLY A 13 -3.037 -3.000 1.697 1.00 0.00 C ATOM 181 C GLY A 13 -4.373 -2.489 2.247 1.00 0.00 C ATOM 182 O GLY A 13 -4.751 -2.871 3.352 1.00 0.00 O ATOM 0 H GLY A 13 -2.053 -1.665 0.422 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.072 -4.087 1.627 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.242 -2.751 2.400 1.00 0.00 H new ATOM 186 N TRP A 14 -5.084 -1.636 1.499 1.00 0.00 N ATOM 187 CA TRP A 14 -6.333 -0.998 1.890 1.00 0.00 C ATOM 188 C TRP A 14 -7.373 -1.253 0.798 1.00 0.00 C ATOM 189 O TRP A 14 -8.269 -2.077 0.988 1.00 0.00 O ATOM 190 CB TRP A 14 -6.056 0.491 2.151 1.00 0.00 C ATOM 191 CG TRP A 14 -7.239 1.406 2.184 1.00 0.00 C ATOM 192 CD1 TRP A 14 -8.419 1.167 2.799 1.00 0.00 C ATOM 193 CD2 TRP A 14 -7.388 2.697 1.520 1.00 0.00 C ATOM 194 NE1 TRP A 14 -9.276 2.227 2.579 1.00 0.00 N ATOM 195 CE2 TRP A 14 -8.702 3.187 1.772 1.00 0.00 C ATOM 196 CE3 TRP A 14 -6.554 3.485 0.700 1.00 0.00 C ATOM 197 CZ2 TRP A 14 -9.169 4.395 1.230 1.00 0.00 C ATOM 198 CZ3 TRP A 14 -7.009 4.696 0.148 1.00 0.00 C ATOM 199 CH2 TRP A 14 -8.315 5.150 0.407 1.00 0.00 C ATOM 0 H TRP A 14 -4.784 -1.364 0.563 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.740 -1.411 2.813 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -5.535 0.577 3.104 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.373 0.849 1.381 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -8.655 0.283 3.374 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -10.218 2.292 2.966 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -5.548 3.153 0.492 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -10.170 4.739 1.442 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -6.352 5.281 -0.478 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -8.661 6.077 -0.026 1.00 0.00 H new ATOM 210 N GLU A 15 -7.191 -0.661 -0.388 1.00 0.00 N ATOM 211 CA GLU A 15 -8.022 -0.815 -1.586 1.00 0.00 C ATOM 212 C GLU A 15 -7.807 -2.175 -2.279 1.00 0.00 C ATOM 213 O GLU A 15 -8.095 -2.357 -3.461 1.00 0.00 O ATOM 214 CB GLU A 15 -7.750 0.372 -2.540 1.00 0.00 C ATOM 215 CG GLU A 15 -8.478 1.660 -2.123 1.00 0.00 C ATOM 216 CD GLU A 15 -9.961 1.680 -2.533 1.00 0.00 C ATOM 217 OE1 GLU A 15 -10.584 0.594 -2.561 1.00 0.00 O ATOM 218 OE2 GLU A 15 -10.466 2.792 -2.802 1.00 0.00 O ATOM 0 H GLU A 15 -6.411 -0.022 -0.546 1.00 0.00 H new ATOM 0 HA GLU A 15 -9.071 -0.803 -1.290 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.678 0.563 -2.576 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -8.059 0.098 -3.549 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -8.405 1.776 -1.042 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.973 2.516 -2.570 1.00 0.00 H new ATOM 225 N GLY A 16 -7.343 -3.160 -1.512 1.00 0.00 N ATOM 226 CA GLY A 16 -7.408 -4.574 -1.835 1.00 0.00 C ATOM 227 C GLY A 16 -8.592 -5.251 -1.140 1.00 0.00 C ATOM 228 O GLY A 16 -9.164 -6.171 -1.716 1.00 0.00 O ATOM 0 H GLY A 16 -6.894 -2.982 -0.613 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.498 -4.699 -2.914 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.480 -5.061 -1.534 1.00 0.00 H new ATOM 232 N MET A 17 -8.962 -4.819 0.078 1.00 0.00 N ATOM 233 CA MET A 17 -9.972 -5.458 0.921 1.00 0.00 C ATOM 234 C MET A 17 -10.596 -4.417 1.863 1.00 0.00 C ATOM 235 O MET A 17 -10.452 -4.498 3.083 1.00 0.00 O ATOM 236 CB MET A 17 -9.348 -6.611 1.735 1.00 0.00 C ATOM 237 CG MET A 17 -9.044 -7.890 0.945 1.00 0.00 C ATOM 238 SD MET A 17 -10.459 -8.719 0.152 1.00 0.00 S ATOM 239 CE MET A 17 -11.559 -9.008 1.565 1.00 0.00 C ATOM 0 H MET A 17 -8.551 -3.991 0.510 1.00 0.00 H new ATOM 0 HA MET A 17 -10.751 -5.874 0.282 1.00 0.00 H new ATOM 0 HB2 MET A 17 -8.422 -6.254 2.185 1.00 0.00 H new ATOM 0 HB3 MET A 17 -10.024 -6.862 2.553 1.00 0.00 H new ATOM 0 HG2 MET A 17 -8.315 -7.647 0.172 1.00 0.00 H new ATOM 0 HG3 MET A 17 -8.568 -8.601 1.620 1.00 0.00 H new ATOM 0 HE1 MET A 17 -12.396 -9.632 1.253 1.00 0.00 H new ATOM 0 HE2 MET A 17 -11.007 -9.512 2.359 1.00 0.00 H new ATOM 0 HE3 MET A 17 -11.936 -8.054 1.934 1.00 0.00 H new ATOM 249 N ILE A 18 -11.298 -3.429 1.300 1.00 0.00 N ATOM 250 CA ILE A 18 -12.172 -2.562 2.096 1.00 0.00 C ATOM 251 C ILE A 18 -13.403 -3.364 2.530 1.00 0.00 C ATOM 252 O ILE A 18 -13.735 -3.386 3.715 1.00 0.00 O ATOM 253 CB ILE A 18 -12.558 -1.265 1.341 1.00 0.00 C ATOM 254 CG1 ILE A 18 -11.283 -0.441 1.060 1.00 0.00 C ATOM 255 CG2 ILE A 18 -13.581 -0.444 2.160 1.00 0.00 C ATOM 256 CD1 ILE A 18 -11.530 0.953 0.472 1.00 0.00 C ATOM 0 H ILE A 18 -11.279 -3.211 0.304 1.00 0.00 H new ATOM 0 HA ILE A 18 -11.630 -2.232 2.982 1.00 0.00 H new ATOM 0 HB ILE A 18 -13.028 -1.524 0.392 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -10.726 -0.333 1.991 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.650 -1.002 0.373 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -13.840 0.463 1.614 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -14.480 -1.039 2.322 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -13.145 -0.176 3.123 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -10.576 1.454 0.310 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -12.057 0.859 -0.478 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -12.134 1.539 1.165 1.00 0.00 H new