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= 1.13 K(o=1.1,f=-0.013) USER MOD Single : A 17 MET CE :methyl -177:sc= 0 (180deg=-0.0142) USER MOD ----------------------------------------------------------------- ATOM 19 N LEU A 2 12.001 0.026 -2.784 1.00 0.00 N ATOM 20 CA LEU A 2 11.871 1.474 -2.642 1.00 0.00 C ATOM 21 C LEU A 2 10.578 1.895 -1.926 1.00 0.00 C ATOM 22 O LEU A 2 9.683 1.087 -1.666 1.00 0.00 O ATOM 23 CB LEU A 2 12.083 2.206 -3.994 1.00 0.00 C ATOM 24 CG LEU A 2 13.492 2.786 -4.231 1.00 0.00 C ATOM 25 CD1 LEU A 2 13.833 3.904 -3.235 1.00 0.00 C ATOM 26 CD2 LEU A 2 14.577 1.703 -4.224 1.00 0.00 C ATOM 0 HA LEU A 2 12.678 1.796 -1.984 1.00 0.00 H new ATOM 0 HB2 LEU A 2 11.857 1.510 -4.802 1.00 0.00 H new ATOM 0 HB3 LEU A 2 11.360 3.019 -4.062 1.00 0.00 H new ATOM 0 HG LEU A 2 13.472 3.224 -5.229 1.00 0.00 H new ATOM 0 HD11 LEU A 2 14.835 4.282 -3.441 1.00 0.00 H new ATOM 0 HD12 LEU A 2 13.112 4.715 -3.337 1.00 0.00 H new ATOM 0 HD13 LEU A 2 13.795 3.510 -2.219 1.00 0.00 H new ATOM 0 HD21 LEU A 2 15.551 2.162 -4.395 1.00 0.00 H new ATOM 0 HD22 LEU A 2 14.579 1.196 -3.259 1.00 0.00 H new ATOM 0 HD23 LEU A 2 14.374 0.979 -5.013 1.00 0.00 H new ATOM 38 N PHE A 3 10.489 3.188 -1.585 1.00 0.00 N ATOM 39 CA PHE A 3 9.380 3.716 -0.792 1.00 0.00 C ATOM 40 C PHE A 3 8.030 3.588 -1.501 1.00 0.00 C ATOM 41 O PHE A 3 6.996 3.485 -0.847 1.00 0.00 O ATOM 42 CB PHE A 3 9.660 5.162 -0.361 1.00 0.00 C ATOM 43 CG PHE A 3 8.698 5.656 0.704 1.00 0.00 C ATOM 44 CD1 PHE A 3 8.917 5.323 2.055 1.00 0.00 C ATOM 45 CD2 PHE A 3 7.559 6.405 0.346 1.00 0.00 C ATOM 46 CE1 PHE A 3 8.005 5.737 3.041 1.00 0.00 C ATOM 47 CE2 PHE A 3 6.646 6.816 1.334 1.00 0.00 C ATOM 48 CZ PHE A 3 6.869 6.481 2.681 1.00 0.00 C ATOM 0 H PHE A 3 11.180 3.889 -1.851 1.00 0.00 H new ATOM 0 HA PHE A 3 9.307 3.101 0.105 1.00 0.00 H new ATOM 0 HB2 PHE A 3 10.680 5.232 0.017 1.00 0.00 H new ATOM 0 HB3 PHE A 3 9.597 5.814 -1.232 1.00 0.00 H new ATOM 0 HD1 PHE A 3 9.788 4.748 2.334 1.00 0.00 H new ATOM 0 HD2 PHE A 3 7.387 6.664 -0.688 1.00 0.00 H new ATOM 0 HE1 PHE A 3 8.178 5.483 4.076 1.00 0.00 H new ATOM 0 HE2 PHE A 3 5.773 7.389 1.058 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.167 6.796 3.439 1.00 0.00 H new ATOM 58 N GLY A 4 8.050 3.485 -2.829 1.00 0.00 N ATOM 59 CA GLY A 4 6.872 3.226 -3.646 1.00 0.00 C ATOM 60 C GLY A 4 6.173 1.916 -3.269 1.00 0.00 C ATOM 61 O GLY A 4 4.959 1.822 -3.408 1.00 0.00 O ATOM 0 H GLY A 4 8.906 3.582 -3.376 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.170 4.053 -3.538 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.163 3.190 -4.696 1.00 0.00 H new ATOM 65 N ALA A 5 6.903 0.920 -2.751 1.00 0.00 N ATOM 66 CA ALA A 5 6.310 -0.310 -2.238 1.00 0.00 C ATOM 67 C ALA A 5 5.806 -0.133 -0.804 1.00 0.00 C ATOM 68 O ALA A 5 4.823 -0.768 -0.429 1.00 0.00 O ATOM 69 CB ALA A 5 7.341 -1.436 -2.306 1.00 0.00 C ATOM 0 H ALA A 5 7.920 0.949 -2.678 1.00 0.00 H new ATOM 0 HA ALA A 5 5.450 -0.564 -2.857 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.900 -2.356 -1.923 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.650 -1.585 -3.341 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.209 -1.171 -1.703 1.00 0.00 H new ATOM 75 N ILE A 6 6.449 0.733 -0.008 1.00 0.00 N ATOM 76 CA ILE A 6 6.007 1.054 1.346 1.00 0.00 C ATOM 77 C ILE A 6 4.635 1.700 1.298 1.00 0.00 C ATOM 78 O ILE A 6 3.678 1.250 1.920 1.00 0.00 O ATOM 79 CB ILE A 6 7.071 1.886 2.102 1.00 0.00 C ATOM 80 CG1 ILE A 6 8.467 1.219 2.091 1.00 0.00 C ATOM 81 CG2 ILE A 6 6.628 2.201 3.541 1.00 0.00 C ATOM 82 CD1 ILE A 6 8.556 -0.147 2.788 1.00 0.00 C ATOM 0 H ILE A 6 7.293 1.230 -0.292 1.00 0.00 H new ATOM 0 HA ILE A 6 5.901 0.137 1.926 1.00 0.00 H new ATOM 0 HB ILE A 6 7.161 2.827 1.560 1.00 0.00 H new ATOM 0 HG12 ILE A 6 8.785 1.100 1.055 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.177 1.896 2.566 1.00 0.00 H new ATOM 0 HG21 ILE A 6 7.401 2.786 4.040 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.699 2.770 3.519 1.00 0.00 H new ATOM 0 HG23 ILE A 6 6.470 1.270 4.085 1.00 0.00 H new ATOM 0 HD11 ILE A 6 9.577 -0.524 2.721 1.00 0.00 H new ATOM 0 HD12 ILE A 6 8.277 -0.040 3.836 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.878 -0.848 2.302 1.00 0.00 H new ATOM 94 N ALA A 7 4.588 2.712 0.458 1.00 0.00 N ATOM 95 CA ALA A 7 3.405 3.419 -0.004 1.00 0.00 C ATOM 96 C ALA A 7 2.414 2.419 -0.602 1.00 0.00 C ATOM 97 O ALA A 7 1.287 2.326 -0.117 1.00 0.00 O ATOM 98 CB ALA A 7 3.805 4.512 -1.001 1.00 0.00 C ATOM 0 H ALA A 7 5.440 3.094 0.047 1.00 0.00 H new ATOM 0 HA ALA A 7 2.911 3.913 0.833 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.913 5.037 -1.342 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.478 5.218 -0.516 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.309 4.059 -1.855 1.00 0.00 H new ATOM 104 N GLY A 8 2.857 1.602 -1.569 1.00 0.00 N ATOM 105 CA GLY A 8 2.031 0.603 -2.234 1.00 0.00 C ATOM 106 C GLY A 8 1.309 -0.326 -1.255 1.00 0.00 C ATOM 107 O GLY A 8 0.165 -0.707 -1.500 1.00 0.00 O ATOM 0 H GLY A 8 3.818 1.623 -1.911 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.293 1.107 -2.859 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.657 0.006 -2.898 1.00 0.00 H new ATOM 111 N PHE A 9 1.944 -0.668 -0.130 1.00 0.00 N ATOM 112 CA PHE A 9 1.357 -1.521 0.897 1.00 0.00 C ATOM 113 C PHE A 9 0.299 -0.794 1.738 1.00 0.00 C ATOM 114 O PHE A 9 -0.580 -1.454 2.283 1.00 0.00 O ATOM 115 CB PHE A 9 2.490 -2.087 1.768 1.00 0.00 C ATOM 116 CG PHE A 9 2.041 -2.968 2.919 1.00 0.00 C ATOM 117 CD1 PHE A 9 1.601 -4.283 2.675 1.00 0.00 C ATOM 118 CD2 PHE A 9 2.053 -2.470 4.237 1.00 0.00 C ATOM 119 CE1 PHE A 9 1.175 -5.095 3.742 1.00 0.00 C ATOM 120 CE2 PHE A 9 1.628 -3.282 5.304 1.00 0.00 C ATOM 121 CZ PHE A 9 1.190 -4.595 5.057 1.00 0.00 C ATOM 0 H PHE A 9 2.889 -0.355 0.092 1.00 0.00 H new ATOM 0 HA PHE A 9 0.824 -2.338 0.411 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.163 -2.662 1.132 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.067 -1.255 2.172 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.590 -4.669 1.666 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.390 -1.462 4.429 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.836 -6.103 3.552 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.638 -2.897 6.313 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.865 -5.219 5.876 1.00 0.00 H new ATOM 131 N ILE A 10 0.320 0.542 1.815 1.00 0.00 N ATOM 132 CA ILE A 10 -0.802 1.333 2.328 1.00 0.00 C ATOM 133 C ILE A 10 -1.904 1.395 1.262 1.00 0.00 C ATOM 134 O ILE A 10 -3.088 1.286 1.575 1.00 0.00 O ATOM 135 CB ILE A 10 -0.360 2.770 2.712 1.00 0.00 C ATOM 136 CG1 ILE A 10 0.998 2.767 3.449 1.00 0.00 C ATOM 137 CG2 ILE A 10 -1.467 3.440 3.550 1.00 0.00 C ATOM 138 CD1 ILE A 10 1.437 4.107 4.049 1.00 0.00 C ATOM 0 H ILE A 10 1.118 1.105 1.522 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.178 0.850 3.230 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.214 3.351 1.801 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.953 2.030 4.250 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.767 2.434 2.752 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.158 4.450 3.821 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.387 3.486 2.967 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.640 2.859 4.456 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.402 3.987 4.541 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.524 4.850 3.256 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.697 4.439 4.778 1.00 0.00 H new ATOM 150 N GLU A 11 -1.513 1.571 -0.002 1.00 0.00 N ATOM 151 CA GLU A 11 -2.395 1.910 -1.111 1.00 0.00 C ATOM 152 C GLU A 11 -3.235 0.697 -1.476 1.00 0.00 C ATOM 153 O GLU A 11 -4.457 0.781 -1.416 1.00 0.00 O ATOM 154 CB GLU A 11 -1.585 2.424 -2.311 1.00 0.00 C ATOM 155 CG GLU A 11 -1.037 3.837 -2.064 1.00 0.00 C ATOM 156 CD GLU A 11 -0.070 4.268 -3.169 1.00 0.00 C ATOM 157 OE1 GLU A 11 1.139 3.977 -3.026 1.00 0.00 O ATOM 158 OE2 GLU A 11 -0.551 4.889 -4.142 1.00 0.00 O ATOM 0 H GLU A 11 -0.538 1.477 -0.287 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.066 2.715 -0.810 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.758 1.743 -2.510 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.215 2.429 -3.200 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.865 4.544 -2.008 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.527 3.867 -1.101 1.00 0.00 H new ATOM 165 N ASN A 12 -2.602 -0.447 -1.769 1.00 0.00 N ATOM 166 CA ASN A 12 -3.317 -1.717 -1.875 1.00 0.00 C ATOM 167 C ASN A 12 -3.578 -2.324 -0.494 1.00 0.00 C ATOM 168 O ASN A 12 -4.252 -3.348 -0.401 1.00 0.00 O ATOM 169 CB ASN A 12 -2.578 -2.705 -2.790 1.00 0.00 C ATOM 170 CG ASN A 12 -2.688 -2.325 -4.263 1.00 0.00 C ATOM 171 OD1 ASN A 12 -1.685 -2.080 -4.920 1.00 0.00 O ATOM 172 ND2 ASN A 12 -3.894 -2.282 -4.817 1.00 0.00 N ATOM 0 H ASN A 12 -1.598 -0.515 -1.936 1.00 0.00 H new ATOM 0 HA ASN A 12 -4.284 -1.511 -2.333 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.527 -2.744 -2.505 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.985 -3.706 -2.644 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.994 -2.042 -5.803 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.721 -2.489 -4.256 1.00 0.00 H new ATOM 179 N GLY A 13 -3.093 -1.690 0.582 1.00 0.00 N ATOM 180 CA GLY A 13 -3.589 -1.974 1.923 1.00 0.00 C ATOM 181 C GLY A 13 -5.069 -1.612 1.993 1.00 0.00 C ATOM 182 O GLY A 13 -5.905 -2.454 2.321 1.00 0.00 O ATOM 0 H GLY A 13 -2.361 -0.981 0.544 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.448 -3.028 2.161 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.026 -1.402 2.661 1.00 0.00 H new ATOM 186 N TRP A 14 -5.385 -0.361 1.638 1.00 0.00 N ATOM 187 CA TRP A 14 -6.747 0.111 1.473 1.00 0.00 C ATOM 188 C TRP A 14 -7.397 -0.650 0.316 1.00 0.00 C ATOM 189 O TRP A 14 -8.319 -1.452 0.509 1.00 0.00 O ATOM 190 CB TRP A 14 -6.754 1.639 1.271 1.00 0.00 C ATOM 191 CG TRP A 14 -8.080 2.308 1.025 1.00 0.00 C ATOM 192 CD1 TRP A 14 -9.281 1.932 1.522 1.00 0.00 C ATOM 193 CD2 TRP A 14 -8.370 3.461 0.172 1.00 0.00 C ATOM 194 NE1 TRP A 14 -10.276 2.761 1.057 1.00 0.00 N ATOM 195 CE2 TRP A 14 -9.772 3.720 0.209 1.00 0.00 C ATOM 196 CE3 TRP A 14 -7.593 4.291 -0.663 1.00 0.00 C ATOM 197 CZ2 TRP A 14 -10.375 4.740 -0.540 1.00 0.00 C ATOM 198 CZ3 TRP A 14 -8.181 5.328 -1.415 1.00 0.00 C ATOM 199 CH2 TRP A 14 -9.569 5.554 -1.355 1.00 0.00 C ATOM 0 H TRP A 14 -4.683 0.356 1.456 1.00 0.00 H new ATOM 0 HA TRP A 14 -7.337 -0.084 2.369 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.307 2.096 2.154 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -6.102 1.869 0.429 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -9.437 1.098 2.190 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -11.261 2.675 1.309 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -6.527 4.129 -0.727 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -11.442 4.898 -0.492 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -7.562 5.953 -2.042 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -10.014 6.350 -1.933 1.00 0.00 H new ATOM 210 N GLU A 15 -6.874 -0.446 -0.892 1.00 0.00 N ATOM 211 CA GLU A 15 -7.481 -0.921 -2.117 1.00 0.00 C ATOM 212 C GLU A 15 -6.953 -2.326 -2.421 1.00 0.00 C ATOM 213 O GLU A 15 -6.259 -2.578 -3.411 1.00 0.00 O ATOM 214 CB GLU A 15 -7.224 0.047 -3.294 1.00 0.00 C ATOM 215 CG GLU A 15 -7.762 1.466 -3.092 1.00 0.00 C ATOM 216 CD GLU A 15 -9.268 1.460 -2.854 1.00 0.00 C ATOM 217 OE1 GLU A 15 -10.044 1.502 -3.834 1.00 0.00 O ATOM 218 OE2 GLU A 15 -9.681 1.382 -1.683 1.00 0.00 O ATOM 0 H GLU A 15 -6.003 0.063 -1.041 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.562 -0.964 -1.985 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.150 0.103 -3.471 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.674 -0.372 -4.194 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -7.260 1.930 -2.243 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.533 2.072 -3.968 1.00 0.00 H new ATOM 225 N GLY A 16 -7.228 -3.223 -1.485 1.00 0.00 N ATOM 226 CA GLY A 16 -7.005 -4.652 -1.627 1.00 0.00 C ATOM 227 C GLY A 16 -7.621 -5.449 -0.483 1.00 0.00 C ATOM 228 O GLY A 16 -8.073 -6.569 -0.709 1.00 0.00 O ATOM 0 H GLY A 16 -7.624 -2.968 -0.580 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.428 -4.991 -2.573 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -5.934 -4.848 -1.668 1.00 0.00 H new ATOM 232 N MET A 17 -7.675 -4.880 0.732 1.00 0.00 N ATOM 233 CA MET A 17 -8.407 -5.484 1.849 1.00 0.00 C ATOM 234 C MET A 17 -9.821 -4.903 1.999 1.00 0.00 C ATOM 235 O MET A 17 -10.621 -5.449 2.759 1.00 0.00 O ATOM 236 CB MET A 17 -7.607 -5.325 3.155 1.00 0.00 C ATOM 237 CG MET A 17 -6.214 -5.975 3.110 1.00 0.00 C ATOM 238 SD MET A 17 -6.152 -7.733 2.643 1.00 0.00 S ATOM 239 CE MET A 17 -7.238 -8.482 3.888 1.00 0.00 C ATOM 0 H MET A 17 -7.217 -3.998 0.963 1.00 0.00 H new ATOM 0 HA MET A 17 -8.524 -6.546 1.631 1.00 0.00 H new ATOM 0 HB2 MET A 17 -7.496 -4.263 3.376 1.00 0.00 H new ATOM 0 HB3 MET A 17 -8.176 -5.763 3.975 1.00 0.00 H new ATOM 0 HG2 MET A 17 -5.598 -5.414 2.407 1.00 0.00 H new ATOM 0 HG3 MET A 17 -5.755 -5.867 4.093 1.00 0.00 H new ATOM 0 HE1 MET A 17 -7.251 -9.564 3.756 1.00 0.00 H new ATOM 0 HE2 MET A 17 -6.868 -8.242 4.885 1.00 0.00 H new ATOM 0 HE3 MET A 17 -8.249 -8.090 3.772 1.00 0.00 H new ATOM 249 N ILE A 18 -10.123 -3.793 1.311 1.00 0.00 N ATOM 250 CA ILE A 18 -11.329 -2.988 1.489 1.00 0.00 C ATOM 251 C ILE A 18 -11.896 -2.645 0.110 1.00 0.00 C ATOM 252 O ILE A 18 -13.004 -3.070 -0.204 1.00 0.00 O ATOM 253 CB ILE A 18 -11.008 -1.712 2.310 1.00 0.00 C ATOM 254 CG1 ILE A 18 -10.173 -2.035 3.570 1.00 0.00 C ATOM 255 CG2 ILE A 18 -12.302 -0.954 2.664 1.00 0.00 C ATOM 256 CD1 ILE A 18 -9.570 -0.792 4.205 1.00 0.00 C ATOM 0 H ILE A 18 -9.507 -3.421 0.588 1.00 0.00 H new ATOM 0 HA ILE A 18 -12.078 -3.549 2.048 1.00 0.00 H new ATOM 0 HB ILE A 18 -10.396 -1.060 1.687 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -10.804 -2.542 4.300 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -9.374 -2.727 3.304 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -12.055 -0.062 3.240 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -12.816 -0.664 1.748 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -12.952 -1.599 3.255 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -8.994 -1.076 5.086 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.915 -0.298 3.487 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -10.368 -0.110 4.498 1.00 0.00 H new