USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 85 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.0073) USER MOD ----------------------------------------------------------------- ATOM 35 N ARG A 3 5.867 18.045 -9.156 1.00 0.00 N ATOM 36 CA ARG A 3 6.421 19.071 -8.339 1.00 0.00 C ATOM 37 C ARG A 3 7.102 18.440 -7.193 1.00 0.00 C ATOM 38 O ARG A 3 8.276 18.679 -6.919 1.00 0.00 O ATOM 39 CB ARG A 3 5.354 20.013 -7.810 1.00 0.00 C ATOM 40 CG ARG A 3 5.933 21.103 -6.919 1.00 0.00 C ATOM 41 CD ARG A 3 4.903 22.167 -6.568 1.00 0.00 C ATOM 42 NE ARG A 3 4.575 22.942 -7.801 1.00 0.00 N ATOM 43 CZ ARG A 3 3.621 23.920 -7.768 1.00 0.00 C ATOM 44 NH1 ARG A 3 2.962 24.195 -6.603 1.00 0.00 N ATOM 45 NH2 ARG A 3 3.328 24.621 -8.900 1.00 0.00 N ATOM 0 HA ARG A 3 7.115 19.652 -8.946 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.831 20.473 -8.648 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.615 19.442 -7.248 1.00 0.00 H new ATOM 0 HG2 ARG A 3 6.317 20.655 -6.002 1.00 0.00 H new ATOM 0 HG3 ARG A 3 6.779 21.571 -7.423 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.004 21.703 -6.163 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.294 22.831 -5.797 1.00 0.00 H new ATOM 0 HE ARG A 3 5.065 22.741 -8.672 1.00 0.00 H new ATOM 0 HH11 ARG A 3 3.182 23.670 -5.757 1.00 0.00 H new ATOM 0 HH12 ARG A 3 2.250 24.925 -6.580 1.00 0.00 H new ATOM 0 HH21 ARG A 3 3.820 24.415 -9.769 1.00 0.00 H new ATOM 0 HH22 ARG A 3 2.616 25.351 -8.878 1.00 0.00 H new ATOM 59 N LEU A 4 6.345 17.614 -6.497 1.00 0.00 N ATOM 60 CA LEU A 4 6.840 16.909 -5.371 1.00 0.00 C ATOM 61 C LEU A 4 7.831 15.927 -5.901 1.00 0.00 C ATOM 62 O LEU A 4 8.881 15.708 -5.310 1.00 0.00 O ATOM 63 CB LEU A 4 5.711 16.151 -4.648 1.00 0.00 C ATOM 64 CG LEU A 4 4.335 16.829 -4.766 1.00 0.00 C ATOM 65 CD1 LEU A 4 3.663 16.511 -6.122 1.00 0.00 C ATOM 66 CD2 LEU A 4 3.431 16.415 -3.596 1.00 0.00 C ATOM 0 H LEU A 4 5.366 17.424 -6.713 1.00 0.00 H new ATOM 0 HA LEU A 4 7.282 17.599 -4.652 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.645 15.142 -5.055 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.969 16.053 -3.593 1.00 0.00 H new ATOM 0 HG LEU A 4 4.487 17.907 -4.721 1.00 0.00 H new ATOM 0 HD11 LEU A 4 2.693 17.005 -6.172 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.295 16.869 -6.934 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.526 15.434 -6.217 1.00 0.00 H new ATOM 0 HD21 LEU A 4 2.462 16.903 -3.695 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.295 15.334 -3.606 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.894 16.714 -2.655 1.00 0.00 H new ATOM 78 N SER A 5 7.516 15.365 -7.087 1.00 0.00 N ATOM 79 CA SER A 5 8.376 14.376 -7.717 1.00 0.00 C ATOM 80 C SER A 5 8.683 13.307 -6.695 1.00 0.00 C ATOM 81 O SER A 5 7.779 12.613 -6.238 1.00 0.00 O ATOM 82 CB SER A 5 9.696 14.974 -8.261 1.00 0.00 C ATOM 83 OG SER A 5 10.371 14.029 -9.084 1.00 0.00 O ATOM 0 H SER A 5 6.672 15.587 -7.616 1.00 0.00 H new ATOM 0 HA SER A 5 7.848 13.968 -8.579 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.484 15.877 -8.833 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.339 15.266 -7.431 1.00 0.00 H new ATOM 0 HG SER A 5 11.202 14.424 -9.421 1.00 0.00 H new ATOM 104 N PHE A 7 9.460 13.625 -3.612 1.00 0.00 N ATOM 105 CA PHE A 7 9.459 14.452 -2.461 1.00 0.00 C ATOM 106 C PHE A 7 9.993 13.718 -1.258 1.00 0.00 C ATOM 107 O PHE A 7 11.191 13.488 -1.117 1.00 0.00 O ATOM 108 CB PHE A 7 8.019 14.945 -2.174 1.00 0.00 C ATOM 109 CG PHE A 7 6.913 13.968 -2.396 1.00 0.00 C ATOM 110 CD1 PHE A 7 6.184 13.497 -1.338 1.00 0.00 C ATOM 111 CD2 PHE A 7 6.548 13.598 -3.660 1.00 0.00 C ATOM 112 CE1 PHE A 7 5.134 12.672 -1.533 1.00 0.00 C ATOM 113 CE2 PHE A 7 5.481 12.781 -3.858 1.00 0.00 C ATOM 114 CZ PHE A 7 4.775 12.316 -2.785 1.00 0.00 C ATOM 0 HA PHE A 7 10.110 15.304 -2.655 1.00 0.00 H new ATOM 0 HB2 PHE A 7 7.975 15.277 -1.137 1.00 0.00 H new ATOM 0 HB3 PHE A 7 7.829 15.819 -2.797 1.00 0.00 H new ATOM 0 HD1 PHE A 7 6.453 13.789 -0.334 1.00 0.00 H new ATOM 0 HD2 PHE A 7 7.112 13.958 -4.508 1.00 0.00 H new ATOM 0 HE1 PHE A 7 4.580 12.296 -0.686 1.00 0.00 H new ATOM 0 HE2 PHE A 7 5.192 12.500 -4.860 1.00 0.00 H new ATOM 0 HZ PHE A 7 3.929 11.663 -2.938 1.00 0.00 H new ATOM 124 N PHE A 8 9.095 13.388 -0.328 1.00 0.00 N ATOM 125 CA PHE A 8 9.489 12.711 0.883 1.00 0.00 C ATOM 126 C PHE A 8 8.822 11.378 0.824 1.00 0.00 C ATOM 127 O PHE A 8 8.852 10.611 1.774 1.00 0.00 O ATOM 128 CB PHE A 8 9.042 13.499 2.143 1.00 0.00 C ATOM 129 CG PHE A 8 8.504 14.738 1.671 1.00 0.00 C ATOM 130 CD1 PHE A 8 7.183 14.824 1.458 1.00 0.00 C ATOM 131 CD2 PHE A 8 9.350 15.710 1.233 1.00 0.00 C ATOM 132 CE1 PHE A 8 6.677 15.864 0.793 1.00 0.00 C ATOM 133 CE2 PHE A 8 8.845 16.782 0.604 1.00 0.00 C ATOM 134 CZ PHE A 8 7.502 16.846 0.369 1.00 0.00 C ATOM 0 H PHE A 8 8.096 13.583 -0.401 1.00 0.00 H new ATOM 0 HA PHE A 8 10.573 12.621 0.955 1.00 0.00 H new ATOM 0 HB2 PHE A 8 8.295 12.940 2.707 1.00 0.00 H new ATOM 0 HB3 PHE A 8 9.884 13.671 2.813 1.00 0.00 H new ATOM 0 HD1 PHE A 8 6.527 14.049 1.826 1.00 0.00 H new ATOM 0 HD2 PHE A 8 10.415 15.619 1.390 1.00 0.00 H new ATOM 0 HE1 PHE A 8 5.617 15.920 0.595 1.00 0.00 H new ATOM 0 HE2 PHE A 8 9.494 17.585 0.287 1.00 0.00 H new ATOM 0 HZ PHE A 8 7.094 17.693 -0.163 1.00 0.00 H new ATOM 144 N ARG A 9 8.195 11.105 -0.356 1.00 0.00 N ATOM 145 CA ARG A 9 7.493 9.850 -0.617 1.00 0.00 C ATOM 146 C ARG A 9 8.420 8.684 -0.468 1.00 0.00 C ATOM 147 O ARG A 9 7.971 7.543 -0.373 1.00 0.00 O ATOM 148 CB ARG A 9 6.875 9.778 -2.026 1.00 0.00 C ATOM 149 CG ARG A 9 7.901 9.902 -3.156 1.00 0.00 C ATOM 150 CD ARG A 9 7.246 9.885 -4.542 1.00 0.00 C ATOM 151 NE ARG A 9 6.652 8.536 -4.774 1.00 0.00 N ATOM 152 CZ ARG A 9 5.926 8.289 -5.906 1.00 0.00 C ATOM 153 NH1 ARG A 9 5.749 9.276 -6.833 1.00 0.00 N ATOM 154 NH2 ARG A 9 5.383 7.055 -6.109 1.00 0.00 N ATOM 0 H ARG A 9 8.172 11.758 -1.139 1.00 0.00 H new ATOM 0 HA ARG A 9 6.688 9.812 0.117 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.344 8.832 -2.132 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.136 10.572 -2.130 1.00 0.00 H new ATOM 0 HG2 ARG A 9 8.463 10.828 -3.034 1.00 0.00 H new ATOM 0 HG3 ARG A 9 8.617 9.083 -3.085 1.00 0.00 H new ATOM 0 HD2 ARG A 9 6.475 10.653 -4.605 1.00 0.00 H new ATOM 0 HD3 ARG A 9 7.984 10.110 -5.312 1.00 0.00 H new ATOM 0 HE ARG A 9 6.788 7.796 -4.086 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.158 10.198 -6.681 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.207 9.091 -7.677 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.519 6.318 -5.417 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.841 6.869 -6.953 1.00 0.00 H new ATOM 168 N ASN A 10 9.744 8.931 -0.452 1.00 0.00 N ATOM 169 CA ASN A 10 10.678 7.851 -0.272 1.00 0.00 C ATOM 170 C ASN A 10 10.540 7.381 1.160 1.00 0.00 C ATOM 171 O ASN A 10 11.058 6.331 1.535 1.00 0.00 O ATOM 172 CB ASN A 10 12.141 8.264 -0.544 1.00 0.00 C ATOM 173 CG ASN A 10 12.403 8.500 -2.033 1.00 0.00 C ATOM 174 OD1 ASN A 10 12.323 7.572 -2.836 1.00 0.00 O ATOM 175 ND2 ASN A 10 12.713 9.778 -2.416 1.00 0.00 N ATOM 0 H ASN A 10 10.164 9.854 -0.561 1.00 0.00 H new ATOM 0 HA ASN A 10 10.447 7.064 -0.990 1.00 0.00 H new ATOM 0 HB2 ASN A 10 12.371 9.172 0.013 1.00 0.00 H new ATOM 0 HB3 ASN A 10 12.811 7.487 -0.177 1.00 0.00 H new ATOM 0 HD21 ASN A 10 12.887 9.988 -3.399 1.00 0.00 H new ATOM 0 HD22 ASN A 10 12.769 10.520 -1.718 1.00 0.00 H new ATOM 181 N PHE A 11 9.827 8.184 1.993 1.00 0.00 N ATOM 182 CA PHE A 11 9.595 7.831 3.367 1.00 0.00 C ATOM 183 C PHE A 11 8.095 7.873 3.588 1.00 0.00 C ATOM 184 O PHE A 11 7.482 6.842 3.852 1.00 0.00 O ATOM 185 CB PHE A 11 10.284 8.793 4.362 1.00 0.00 C ATOM 186 CG PHE A 11 10.508 8.207 5.720 1.00 0.00 C ATOM 187 CD1 PHE A 11 11.346 7.123 5.883 1.00 0.00 C ATOM 188 CD2 PHE A 11 9.881 8.737 6.827 1.00 0.00 C ATOM 189 CE1 PHE A 11 11.552 6.582 7.130 1.00 0.00 C ATOM 190 CE2 PHE A 11 10.087 8.195 8.073 1.00 0.00 C ATOM 191 CZ PHE A 11 10.923 7.119 8.225 1.00 0.00 C ATOM 0 H PHE A 11 9.415 9.073 1.711 1.00 0.00 H new ATOM 0 HA PHE A 11 10.016 6.843 3.551 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.244 9.101 3.948 1.00 0.00 H new ATOM 0 HB3 PHE A 11 9.676 9.692 4.462 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.844 6.696 5.025 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.222 9.585 6.714 1.00 0.00 H new ATOM 0 HE1 PHE A 11 12.210 5.733 7.248 1.00 0.00 H new ATOM 0 HE2 PHE A 11 9.590 8.617 8.934 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.086 6.695 9.205 1.00 0.00 H new ATOM 201 N ILE A 12 7.467 9.079 3.450 1.00 0.00 N ATOM 202 CA ILE A 12 6.056 9.235 3.637 1.00 0.00 C ATOM 203 C ILE A 12 5.748 10.570 3.040 1.00 0.00 C ATOM 204 O ILE A 12 6.089 10.821 1.896 1.00 0.00 O ATOM 205 CB ILE A 12 5.588 9.211 5.077 1.00 0.00 C ATOM 206 CG1 ILE A 12 6.577 9.934 6.015 1.00 0.00 C ATOM 207 CG2 ILE A 12 5.364 7.749 5.499 1.00 0.00 C ATOM 208 CD1 ILE A 12 5.936 11.138 6.674 1.00 0.00 C ATOM 0 H ILE A 12 7.952 9.943 3.207 1.00 0.00 H new ATOM 0 HA ILE A 12 5.541 8.393 3.176 1.00 0.00 H new ATOM 0 HB ILE A 12 4.647 9.756 5.157 1.00 0.00 H new ATOM 0 HG12 ILE A 12 6.927 9.242 6.781 1.00 0.00 H new ATOM 0 HG13 ILE A 12 7.452 10.251 5.448 1.00 0.00 H new ATOM 0 HG21 ILE A 12 5.026 7.717 6.535 1.00 0.00 H new ATOM 0 HG22 ILE A 12 4.608 7.297 4.857 1.00 0.00 H new ATOM 0 HG23 ILE A 12 6.298 7.196 5.405 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.660 11.624 7.328 1.00 0.00 H new ATOM 0 HD12 ILE A 12 5.610 11.841 5.908 1.00 0.00 H new ATOM 0 HD13 ILE A 12 5.076 10.816 7.261 1.00 0.00 H new