USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 96 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 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD Single : A 9 ASN : amide:sc= -3.83! C(o=-3.8!,f=-5.5!) USER MOD Single : A 14 ASN : amide:sc= -0.129 K(o=-0.13,f=-1.6!) USER MOD Single : A 16 CYS SG : rot 39:sc= -2.25! USER MOD ----------------------------------------------------------------- ATOM 23 N PHE A 2 11.263 -2.248 5.097 1.00 0.00 N ATOM 24 CA PHE A 2 10.218 -1.620 4.295 1.00 0.00 C ATOM 25 C PHE A 2 10.479 -1.835 2.810 1.00 0.00 C ATOM 26 O PHE A 2 11.092 -0.996 2.151 1.00 0.00 O ATOM 27 CB PHE A 2 10.163 -0.121 4.590 1.00 0.00 C ATOM 28 CG PHE A 2 9.360 0.575 3.518 1.00 0.00 C ATOM 29 CD1 PHE A 2 7.979 0.369 3.427 1.00 0.00 C ATOM 30 CD2 PHE A 2 10.003 1.430 2.615 1.00 0.00 C ATOM 31 CE1 PHE A 2 7.240 1.019 2.430 1.00 0.00 C ATOM 32 CE2 PHE A 2 9.265 2.079 1.620 1.00 0.00 C ATOM 33 CZ PHE A 2 7.884 1.875 1.527 1.00 0.00 C ATOM 0 HA PHE A 2 9.264 -2.078 4.556 1.00 0.00 H new ATOM 0 HB2 PHE A 2 9.712 0.052 5.567 1.00 0.00 H new ATOM 0 HB3 PHE A 2 11.172 0.290 4.628 1.00 0.00 H new ATOM 0 HD1 PHE A 2 7.483 -0.290 4.124 1.00 0.00 H new ATOM 0 HD2 PHE A 2 11.069 1.588 2.687 1.00 0.00 H new ATOM 0 HE1 PHE A 2 6.174 0.860 2.358 1.00 0.00 H new ATOM 0 HE2 PHE A 2 9.761 2.738 0.923 1.00 0.00 H new ATOM 0 HZ PHE A 2 7.314 2.377 0.759 1.00 0.00 H new ATOM 43 N CYS A 3 10.006 -2.962 2.288 1.00 0.00 N ATOM 44 CA CYS A 3 10.194 -3.270 0.876 1.00 0.00 C ATOM 45 C CYS A 3 8.899 -3.061 0.103 1.00 0.00 C ATOM 46 O CYS A 3 7.982 -3.880 0.174 1.00 0.00 O ATOM 47 CB CYS A 3 10.655 -4.715 0.704 1.00 0.00 C ATOM 48 SG CYS A 3 12.455 -4.759 0.514 1.00 0.00 S ATOM 0 H CYS A 3 9.495 -3.670 2.815 1.00 0.00 H new ATOM 0 HA CYS A 3 10.956 -2.597 0.484 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.356 -5.308 1.568 1.00 0.00 H new ATOM 0 HB3 CYS A 3 10.176 -5.159 -0.169 1.00 0.00 H new ATOM 0 HG CYS A 3 12.846 -5.990 0.370 1.00 0.00 H new ATOM 53 N VAL A 4 8.831 -1.963 -0.638 1.00 0.00 N ATOM 54 CA VAL A 4 7.645 -1.658 -1.425 1.00 0.00 C ATOM 55 C VAL A 4 7.438 -2.700 -2.517 1.00 0.00 C ATOM 56 O VAL A 4 6.313 -3.135 -2.766 1.00 0.00 O ATOM 57 CB VAL A 4 7.782 -0.274 -2.056 1.00 0.00 C ATOM 58 CG1 VAL A 4 7.475 0.790 -1.005 1.00 0.00 C ATOM 59 CG2 VAL A 4 9.213 -0.084 -2.563 1.00 0.00 C ATOM 0 H VAL A 4 9.579 -1.273 -0.710 1.00 0.00 H new ATOM 0 HA VAL A 4 6.780 -1.672 -0.762 1.00 0.00 H new ATOM 0 HB VAL A 4 7.085 -0.182 -2.889 1.00 0.00 H new ATOM 0 HG11 VAL A 4 7.571 1.780 -1.451 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.458 0.655 -0.637 1.00 0.00 H new ATOM 0 HG13 VAL A 4 8.176 0.695 -0.176 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.311 0.904 -3.013 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.909 -0.173 -1.729 1.00 0.00 H new ATOM 0 HG23 VAL A 4 9.439 -0.847 -3.308 1.00 0.00 H new ATOM 69 N GLN A 5 8.525 -3.091 -3.172 1.00 0.00 N ATOM 70 CA GLN A 5 8.441 -4.078 -4.243 1.00 0.00 C ATOM 71 C GLN A 5 9.646 -5.011 -4.204 1.00 0.00 C ATOM 72 O GLN A 5 10.739 -4.644 -4.637 1.00 0.00 O ATOM 73 CB GLN A 5 8.384 -3.376 -5.608 1.00 0.00 C ATOM 74 CG GLN A 5 8.165 -1.871 -5.413 1.00 0.00 C ATOM 75 CD GLN A 5 7.993 -1.186 -6.764 1.00 0.00 C ATOM 76 OE1 GLN A 5 8.164 -1.816 -7.808 1.00 0.00 O ATOM 77 NE2 GLN A 5 7.663 0.076 -6.805 1.00 0.00 N ATOM 0 H GLN A 5 9.466 -2.744 -2.984 1.00 0.00 H new ATOM 0 HA GLN A 5 7.532 -4.662 -4.098 1.00 0.00 H new ATOM 0 HB2 GLN A 5 9.311 -3.549 -6.155 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.577 -3.795 -6.209 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.283 -1.701 -4.796 1.00 0.00 H new ATOM 0 HG3 GLN A 5 9.013 -1.438 -4.883 1.00 0.00 H new ATOM 0 HE21 GLN A 5 7.522 0.595 -5.938 1.00 0.00 H new ATOM 0 HE22 GLN A 5 7.546 0.544 -7.704 1.00 0.00 H new ATOM 86 N GLY A 6 9.444 -6.218 -3.684 1.00 0.00 N ATOM 87 CA GLY A 6 10.527 -7.191 -3.597 1.00 0.00 C ATOM 88 C GLY A 6 11.833 -6.512 -3.198 1.00 0.00 C ATOM 89 O GLY A 6 12.918 -7.048 -3.425 1.00 0.00 O ATOM 0 H GLY A 6 8.549 -6.543 -3.320 1.00 0.00 H new ATOM 0 HA2 GLY A 6 10.274 -7.960 -2.867 1.00 0.00 H new ATOM 0 HA3 GLY A 6 10.651 -7.692 -4.557 1.00 0.00 H new ATOM 105 N ALA A 8 12.454 -3.020 -3.986 1.00 0.00 N ATOM 106 CA ALA A 8 12.802 -2.129 -5.087 1.00 0.00 C ATOM 107 C ALA A 8 12.785 -0.677 -4.626 1.00 0.00 C ATOM 108 O ALA A 8 12.358 0.213 -5.361 1.00 0.00 O ATOM 109 CB ALA A 8 11.812 -2.308 -6.236 1.00 0.00 C ATOM 0 HA ALA A 8 13.806 -2.381 -5.428 1.00 0.00 H new ATOM 0 HB1 ALA A 8 12.079 -1.639 -7.054 1.00 0.00 H new ATOM 0 HB2 ALA A 8 11.844 -3.340 -6.586 1.00 0.00 H new ATOM 0 HB3 ALA A 8 10.806 -2.073 -5.889 1.00 0.00 H new ATOM 115 N ASN A 9 13.249 -0.446 -3.405 1.00 0.00 N ATOM 116 CA ASN A 9 13.279 0.902 -2.852 1.00 0.00 C ATOM 117 C ASN A 9 14.298 1.772 -3.581 1.00 0.00 C ATOM 118 O ASN A 9 14.000 2.347 -4.629 1.00 0.00 O ATOM 119 CB ASN A 9 13.627 0.842 -1.368 1.00 0.00 C ATOM 120 CG ASN A 9 12.356 0.856 -0.534 1.00 0.00 C ATOM 121 OD1 ASN A 9 11.734 -0.185 -0.325 1.00 0.00 O ATOM 122 ND2 ASN A 9 11.934 1.983 -0.043 1.00 0.00 N ATOM 0 H ASN A 9 13.608 -1.169 -2.782 1.00 0.00 H new ATOM 0 HA ASN A 9 12.292 1.346 -2.982 1.00 0.00 H new ATOM 0 HB2 ASN A 9 14.200 -0.061 -1.157 1.00 0.00 H new ATOM 0 HB3 ASN A 9 14.257 1.690 -1.099 1.00 0.00 H new ATOM 0 HD21 ASN A 9 11.083 2.008 0.519 1.00 0.00 H new ATOM 0 HD22 ASN A 9 12.454 2.843 -0.220 1.00 0.00 H new ATOM 129 N ARG A 10 15.501 1.866 -3.022 1.00 0.00 N ATOM 130 CA ARG A 10 16.552 2.671 -3.632 1.00 0.00 C ATOM 131 C ARG A 10 16.169 4.150 -3.623 1.00 0.00 C ATOM 132 O ARG A 10 16.345 4.852 -4.617 1.00 0.00 O ATOM 133 CB ARG A 10 16.777 2.211 -5.070 1.00 0.00 C ATOM 134 CG ARG A 10 17.572 0.906 -5.071 1.00 0.00 C ATOM 135 CD ARG A 10 16.610 -0.270 -4.895 1.00 0.00 C ATOM 136 NE ARG A 10 17.349 -1.524 -4.848 1.00 0.00 N ATOM 137 CZ ARG A 10 17.624 -2.200 -5.958 1.00 0.00 C ATOM 138 NH1 ARG A 10 17.233 -1.741 -7.116 1.00 0.00 N1+ ATOM 139 NH2 ARG A 10 18.287 -3.322 -5.890 1.00 0.00 N ATOM 0 H ARG A 10 15.770 1.399 -2.156 1.00 0.00 H new ATOM 0 HA ARG A 10 17.469 2.544 -3.056 1.00 0.00 H new ATOM 0 HB2 ARG A 10 15.820 2.066 -5.570 1.00 0.00 H new ATOM 0 HB3 ARG A 10 17.315 2.977 -5.628 1.00 0.00 H new ATOM 0 HG2 ARG A 10 18.124 0.803 -6.005 1.00 0.00 H new ATOM 0 HG3 ARG A 10 18.307 0.914 -4.266 1.00 0.00 H new ATOM 0 HD2 ARG A 10 16.035 -0.144 -3.978 1.00 0.00 H new ATOM 0 HD3 ARG A 10 15.896 -0.291 -5.718 1.00 0.00 H new ATOM 0 HE ARG A 10 17.661 -1.889 -3.948 1.00 0.00 H new ATOM 0 HH11 ARG A 10 16.716 -0.863 -7.169 1.00 0.00 H new ATOM 0 HH12 ARG A 10 17.444 -2.260 -7.968 1.00 0.00 H new ATOM 0 HH21 ARG A 10 18.594 -3.679 -4.985 1.00 0.00 H new ATOM 0 HH22 ARG A 10 18.499 -3.842 -6.742 1.00 0.00 H new ATOM 153 N PHE A 11 15.644 4.610 -2.493 1.00 0.00 N ATOM 154 CA PHE A 11 15.232 6.006 -2.355 1.00 0.00 C ATOM 155 C PHE A 11 14.489 6.217 -1.039 1.00 0.00 C ATOM 156 O PHE A 11 14.116 7.340 -0.701 1.00 0.00 O ATOM 157 CB PHE A 11 14.310 6.399 -3.510 1.00 0.00 C ATOM 158 CG PHE A 11 13.060 5.557 -3.444 1.00 0.00 C ATOM 159 CD1 PHE A 11 12.125 5.773 -2.423 1.00 0.00 C ATOM 160 CD2 PHE A 11 12.837 4.558 -4.397 1.00 0.00 C ATOM 161 CE1 PHE A 11 10.969 4.987 -2.356 1.00 0.00 C ATOM 162 CE2 PHE A 11 11.681 3.773 -4.332 1.00 0.00 C ATOM 163 CZ PHE A 11 10.746 3.987 -3.311 1.00 0.00 C ATOM 0 H PHE A 11 15.493 4.040 -1.660 1.00 0.00 H new ATOM 0 HA PHE A 11 16.128 6.626 -2.369 1.00 0.00 H new ATOM 0 HB2 PHE A 11 14.056 7.457 -3.446 1.00 0.00 H new ATOM 0 HB3 PHE A 11 14.816 6.249 -4.464 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.296 6.546 -1.688 1.00 0.00 H new ATOM 0 HD2 PHE A 11 13.558 4.392 -5.184 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.249 5.152 -1.568 1.00 0.00 H new ATOM 0 HE2 PHE A 11 11.509 3.002 -5.069 1.00 0.00 H new ATOM 0 HZ PHE A 11 9.853 3.381 -3.260 1.00 0.00 H new ATOM 185 N ILE A 13 14.413 2.986 1.476 1.00 0.00 N ATOM 186 CA ILE A 13 14.349 1.588 1.879 1.00 0.00 C ATOM 187 C ILE A 13 13.650 1.452 3.220 1.00 0.00 C ATOM 188 O ILE A 13 12.757 0.619 3.382 1.00 0.00 O ATOM 189 CB ILE A 13 15.766 1.023 1.987 1.00 0.00 C ATOM 190 CG1 ILE A 13 16.570 1.424 0.749 1.00 0.00 C ATOM 191 CG2 ILE A 13 15.697 -0.502 2.058 1.00 0.00 C ATOM 192 CD1 ILE A 13 17.337 2.718 1.039 1.00 0.00 C ATOM 0 HA ILE A 13 13.784 1.034 1.129 1.00 0.00 H new ATOM 0 HB ILE A 13 16.246 1.417 2.883 1.00 0.00 H new ATOM 0 HG12 ILE A 13 17.265 0.629 0.480 1.00 0.00 H new ATOM 0 HG13 ILE A 13 15.903 1.566 -0.101 1.00 0.00 H new ATOM 0 HG21 ILE A 13 16.705 -0.909 2.135 1.00 0.00 H new ATOM 0 HG22 ILE A 13 15.118 -0.800 2.932 1.00 0.00 H new ATOM 0 HG23 ILE A 13 15.218 -0.887 1.157 1.00 0.00 H new ATOM 0 HD11 ILE A 13 17.911 3.006 0.158 1.00 0.00 H new ATOM 0 HD12 ILE A 13 16.632 3.511 1.288 1.00 0.00 H new ATOM 0 HD13 ILE A 13 18.015 2.559 1.878 1.00 0.00 H new ATOM 204 N ASN A 14 14.049 2.276 4.177 1.00 0.00 N ATOM 205 CA ASN A 14 13.437 2.239 5.494 1.00 0.00 C ATOM 206 C ASN A 14 11.963 2.617 5.407 1.00 0.00 C ATOM 207 O ASN A 14 11.120 1.997 6.053 1.00 0.00 O ATOM 208 CB ASN A 14 14.165 3.206 6.423 1.00 0.00 C ATOM 209 CG ASN A 14 15.470 2.579 6.903 1.00 0.00 C ATOM 210 OD1 ASN A 14 15.544 1.363 7.089 1.00 0.00 O ATOM 211 ND2 ASN A 14 16.513 3.335 7.107 1.00 0.00 N ATOM 0 H ASN A 14 14.787 2.972 4.067 1.00 0.00 H new ATOM 0 HA ASN A 14 13.514 1.226 5.890 1.00 0.00 H new ATOM 0 HB2 ASN A 14 14.370 4.141 5.901 1.00 0.00 H new ATOM 0 HB3 ASN A 14 13.533 3.450 7.277 1.00 0.00 H new ATOM 0 HD21 ASN A 14 17.390 2.920 7.421 1.00 0.00 H new ATOM 0 HD22 ASN A 14 16.451 4.341 6.953 1.00 0.00 H new ATOM 218 N VAL A 15 11.665 3.639 4.602 1.00 0.00 N ATOM 219 CA VAL A 15 10.289 4.104 4.425 1.00 0.00 C ATOM 220 C VAL A 15 10.282 5.550 3.926 1.00 0.00 C ATOM 221 O VAL A 15 9.313 6.284 4.116 1.00 0.00 O ATOM 222 CB VAL A 15 9.528 4.016 5.754 1.00 0.00 C ATOM 223 CG1 VAL A 15 10.333 4.724 6.843 1.00 0.00 C ATOM 224 CG2 VAL A 15 8.160 4.688 5.616 1.00 0.00 C ATOM 0 H VAL A 15 12.357 4.159 4.063 1.00 0.00 H new ATOM 0 HA VAL A 15 9.799 3.468 3.688 1.00 0.00 H new ATOM 0 HB VAL A 15 9.387 2.968 6.020 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.796 4.664 7.790 1.00 0.00 H new ATOM 0 HG12 VAL A 15 11.306 4.244 6.947 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.472 5.770 6.571 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.625 4.622 6.563 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.295 5.736 5.348 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.585 4.186 4.838 1.00 0.00 H new ATOM 234 N CYS A 16 11.377 5.961 3.294 1.00 0.00 N ATOM 235 CA CYS A 16 11.480 7.326 2.789 1.00 0.00 C ATOM 236 C CYS A 16 11.303 7.369 1.275 1.00 0.00 C ATOM 237 O CYS A 16 11.762 8.326 0.672 1.00 0.00 O ATOM 238 CB CYS A 16 12.836 7.921 3.173 1.00 0.00 C ATOM 239 SG CYS A 16 13.992 7.742 1.792 1.00 0.00 S ATOM 240 OXT CYS A 16 10.707 6.448 0.743 1.00 0.00 O ATOM 0 H CYS A 16 12.196 5.378 3.121 1.00 0.00 H new ATOM 0 HA CYS A 16 10.683 7.917 3.240 1.00 0.00 H new ATOM 0 HB2 CYS A 16 12.722 8.974 3.431 1.00 0.00 H new ATOM 0 HB3 CYS A 16 13.228 7.417 4.056 1.00 0.00 H new ATOM 0 HG CYS A 16 13.367 7.955 0.672 1.00 0.00 H new