USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 106 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 NoAdj-H: A 10 ASNHD21 : A 10 ASN ND2 : A 6 LYS CE :(H bumps) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N ARG A 3 6.906 1.949 9.448 1.00 0.00 N ATOM 36 CA ARG A 3 7.586 3.232 9.454 1.00 0.00 C ATOM 37 C ARG A 3 9.061 2.985 9.360 1.00 0.00 C ATOM 38 O ARG A 3 9.834 3.899 9.116 1.00 0.00 O ATOM 39 CB ARG A 3 7.334 4.090 10.714 1.00 0.00 C ATOM 40 CG ARG A 3 8.024 5.462 10.634 1.00 0.00 C ATOM 41 CD ARG A 3 7.599 6.406 11.764 1.00 0.00 C ATOM 42 NE ARG A 3 8.023 5.812 13.073 1.00 0.00 N ATOM 43 CZ ARG A 3 9.300 5.986 13.536 1.00 0.00 C ATOM 44 NH1 ARG A 3 10.205 6.703 12.809 1.00 0.00 N ATOM 45 NH2 ARG A 3 9.667 5.437 14.729 1.00 0.00 N ATOM 0 HA ARG A 3 7.187 3.790 8.607 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.261 4.232 10.845 1.00 0.00 H new ATOM 0 HB3 ARG A 3 7.694 3.555 11.593 1.00 0.00 H new ATOM 0 HG2 ARG A 3 9.105 5.323 10.670 1.00 0.00 H new ATOM 0 HG3 ARG A 3 7.794 5.924 9.674 1.00 0.00 H new ATOM 0 HD2 ARG A 3 8.056 7.387 11.629 1.00 0.00 H new ATOM 0 HD3 ARG A 3 6.519 6.552 11.748 1.00 0.00 H new ATOM 0 HE ARG A 3 7.355 5.273 13.624 1.00 0.00 H new ATOM 0 HH11 ARG A 3 9.932 7.113 11.916 1.00 0.00 H new ATOM 0 HH12 ARG A 3 11.155 6.829 13.159 1.00 0.00 H new ATOM 0 HH21 ARG A 3 8.992 4.899 15.272 1.00 0.00 H new ATOM 0 HH22 ARG A 3 10.617 5.564 15.078 1.00 0.00 H new ATOM 59 N LEU A 4 9.497 1.724 9.539 1.00 0.00 N ATOM 60 CA LEU A 4 10.910 1.428 9.466 1.00 0.00 C ATOM 61 C LEU A 4 11.410 1.854 8.114 1.00 0.00 C ATOM 62 O LEU A 4 12.533 2.349 7.992 1.00 0.00 O ATOM 63 CB LEU A 4 11.255 -0.057 9.671 1.00 0.00 C ATOM 64 CG LEU A 4 12.769 -0.307 9.587 1.00 0.00 C ATOM 65 CD1 LEU A 4 13.524 0.559 10.609 1.00 0.00 C ATOM 66 CD2 LEU A 4 13.099 -1.798 9.761 1.00 0.00 C ATOM 0 H LEU A 4 8.896 0.923 9.730 1.00 0.00 H new ATOM 0 HA LEU A 4 11.389 1.971 10.281 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.886 -0.385 10.642 1.00 0.00 H new ATOM 0 HB3 LEU A 4 10.745 -0.656 8.917 1.00 0.00 H new ATOM 0 HG LEU A 4 13.103 -0.015 8.591 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.594 0.365 10.531 1.00 0.00 H new ATOM 0 HD12 LEU A 4 13.331 1.612 10.407 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.183 0.314 11.615 1.00 0.00 H new ATOM 0 HD21 LEU A 4 14.178 -1.942 9.697 1.00 0.00 H new ATOM 0 HD22 LEU A 4 12.745 -2.138 10.734 1.00 0.00 H new ATOM 0 HD23 LEU A 4 12.609 -2.373 8.976 1.00 0.00 H new ATOM 78 N SER A 5 10.591 1.653 7.057 1.00 0.00 N ATOM 79 CA SER A 5 10.987 2.079 5.738 1.00 0.00 C ATOM 80 C SER A 5 10.793 3.570 5.700 1.00 0.00 C ATOM 81 O SER A 5 9.893 4.080 5.035 1.00 0.00 O ATOM 82 CB SER A 5 10.143 1.454 4.610 1.00 0.00 C ATOM 83 OG SER A 5 10.389 0.055 4.536 1.00 0.00 O ATOM 0 H SER A 5 9.675 1.207 7.110 1.00 0.00 H new ATOM 0 HA SER A 5 12.017 1.765 5.567 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.084 1.636 4.793 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.387 1.925 3.658 1.00 0.00 H new ATOM 0 HG SER A 5 9.848 -0.335 3.818 1.00 0.00 H new ATOM 89 N LYS A 6 11.653 4.292 6.447 1.00 0.00 N ATOM 90 CA LYS A 6 11.571 5.727 6.522 1.00 0.00 C ATOM 91 C LYS A 6 12.952 6.252 6.442 1.00 0.00 C ATOM 92 O LYS A 6 13.298 7.043 5.569 1.00 0.00 O ATOM 93 CB LYS A 6 10.992 6.209 7.870 1.00 0.00 C ATOM 94 CG LYS A 6 11.368 7.659 8.249 1.00 0.00 C ATOM 95 CD LYS A 6 11.168 8.667 7.110 1.00 0.00 C ATOM 96 CE LYS A 6 11.991 9.954 7.303 1.00 0.00 C ATOM 0 H LYS A 6 12.407 3.884 7.000 1.00 0.00 H new ATOM 0 HA LYS A 6 10.924 6.074 5.716 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.906 6.127 7.834 1.00 0.00 H new ATOM 0 HB3 LYS A 6 11.337 5.540 8.659 1.00 0.00 H new ATOM 0 HG2 LYS A 6 10.768 7.968 9.105 1.00 0.00 H new ATOM 0 HG3 LYS A 6 12.411 7.684 8.565 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.447 8.201 6.165 1.00 0.00 H new ATOM 0 HD3 LYS A 6 10.111 8.924 7.039 1.00 0.00 H new ATOM 107 N PHE A 7 13.781 5.773 7.365 1.00 0.00 N ATOM 108 CA PHE A 7 15.133 6.209 7.476 1.00 0.00 C ATOM 109 C PHE A 7 15.828 6.085 6.151 1.00 0.00 C ATOM 110 O PHE A 7 16.580 6.975 5.761 1.00 0.00 O ATOM 111 CB PHE A 7 15.849 5.332 8.477 1.00 0.00 C ATOM 112 CG PHE A 7 15.185 5.312 9.784 1.00 0.00 C ATOM 113 CD1 PHE A 7 14.413 4.232 10.126 1.00 0.00 C ATOM 114 CD2 PHE A 7 15.308 6.366 10.651 1.00 0.00 C ATOM 115 CE1 PHE A 7 13.769 4.203 11.319 1.00 0.00 C ATOM 116 CE2 PHE A 7 14.664 6.334 11.852 1.00 0.00 C ATOM 117 CZ PHE A 7 13.895 5.248 12.177 1.00 0.00 C ATOM 0 H PHE A 7 13.514 5.068 8.052 1.00 0.00 H new ATOM 0 HA PHE A 7 15.146 7.251 7.796 1.00 0.00 H new ATOM 0 HB2 PHE A 7 15.908 4.316 8.088 1.00 0.00 H new ATOM 0 HB3 PHE A 7 16.873 5.686 8.599 1.00 0.00 H new ATOM 0 HD1 PHE A 7 14.317 3.401 9.443 1.00 0.00 H new ATOM 0 HD2 PHE A 7 15.913 7.219 10.384 1.00 0.00 H new ATOM 0 HE1 PHE A 7 13.159 3.353 11.586 1.00 0.00 H new ATOM 0 HE2 PHE A 7 14.759 7.159 12.542 1.00 0.00 H new ATOM 0 HZ PHE A 7 13.383 5.223 13.127 1.00 0.00 H new ATOM 127 N PHE A 8 15.597 4.974 5.416 1.00 0.00 N ATOM 128 CA PHE A 8 16.240 4.829 4.137 1.00 0.00 C ATOM 129 C PHE A 8 15.291 5.249 3.056 1.00 0.00 C ATOM 130 O PHE A 8 15.711 5.523 1.941 1.00 0.00 O ATOM 131 CB PHE A 8 16.753 3.415 3.836 1.00 0.00 C ATOM 132 CG PHE A 8 15.827 2.342 4.261 1.00 0.00 C ATOM 133 CD1 PHE A 8 14.851 1.880 3.412 1.00 0.00 C ATOM 134 CD2 PHE A 8 15.936 1.807 5.520 1.00 0.00 C ATOM 135 CE1 PHE A 8 13.998 0.890 3.819 1.00 0.00 C ATOM 136 CE2 PHE A 8 15.085 0.821 5.927 1.00 0.00 C ATOM 137 CZ PHE A 8 14.114 0.359 5.079 1.00 0.00 C ATOM 0 H PHE A 8 14.989 4.203 5.692 1.00 0.00 H new ATOM 0 HA PHE A 8 17.122 5.469 4.171 1.00 0.00 H new ATOM 0 HB2 PHE A 8 16.933 3.324 2.765 1.00 0.00 H new ATOM 0 HB3 PHE A 8 17.712 3.273 4.334 1.00 0.00 H new ATOM 0 HD1 PHE A 8 14.756 2.299 2.421 1.00 0.00 H new ATOM 0 HD2 PHE A 8 16.700 2.168 6.193 1.00 0.00 H new ATOM 0 HE1 PHE A 8 13.233 0.527 3.148 1.00 0.00 H new ATOM 0 HE2 PHE A 8 15.177 0.404 6.919 1.00 0.00 H new ATOM 0 HZ PHE A 8 13.441 -0.422 5.401 1.00 0.00 H new ATOM 147 N ARG A 9 13.979 5.320 3.363 1.00 0.00 N ATOM 148 CA ARG A 9 13.011 5.735 2.376 1.00 0.00 C ATOM 149 C ARG A 9 13.284 7.168 2.036 1.00 0.00 C ATOM 150 O ARG A 9 13.199 7.571 0.876 1.00 0.00 O ATOM 151 CB ARG A 9 11.566 5.618 2.871 1.00 0.00 C ATOM 152 CG ARG A 9 10.550 5.934 1.781 1.00 0.00 C ATOM 153 CD ARG A 9 10.130 7.397 1.799 1.00 0.00 C ATOM 154 NE ARG A 9 9.002 7.584 0.840 1.00 0.00 N ATOM 155 CZ ARG A 9 8.463 8.823 0.642 1.00 0.00 C ATOM 156 NH1 ARG A 9 8.955 9.900 1.321 1.00 0.00 N ATOM 157 NH2 ARG A 9 7.433 8.983 -0.238 1.00 0.00 N ATOM 0 H ARG A 9 13.588 5.095 4.278 1.00 0.00 H new ATOM 0 HA ARG A 9 13.111 5.078 1.512 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.393 4.608 3.243 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.417 6.297 3.711 1.00 0.00 H new ATOM 0 HG2 ARG A 9 10.976 5.691 0.807 1.00 0.00 H new ATOM 0 HG3 ARG A 9 9.671 5.303 1.911 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.824 7.690 2.803 1.00 0.00 H new ATOM 0 HD3 ARG A 9 10.970 8.034 1.523 1.00 0.00 H new ATOM 0 HE ARG A 9 8.632 6.782 0.330 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.726 9.780 1.977 1.00 0.00 H new ATOM 0 HH12 ARG A 9 8.551 10.825 1.172 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.067 8.178 -0.747 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.029 9.908 -0.387 1.00 0.00 H new ATOM 171 N ASN A 10 13.632 7.973 3.064 1.00 0.00 N ATOM 172 CA ASN A 10 13.921 9.368 2.853 1.00 0.00 C ATOM 173 C ASN A 10 15.090 9.458 1.911 1.00 0.00 C ATOM 174 O ASN A 10 15.142 10.348 1.063 1.00 0.00 O ATOM 175 CB ASN A 10 14.250 10.115 4.161 1.00 0.00 C ATOM 176 CG ASN A 10 13.015 10.241 5.052 1.00 0.00 C ATOM 177 OD1 ASN A 10 11.944 10.626 4.585 1.00 0.00 O ATOM 178 ND2 ASN A 10 13.162 9.896 6.367 1.00 0.00 N ATOM 0 H ASN A 10 13.713 7.664 4.033 1.00 0.00 H new ATOM 0 HA ASN A 10 13.033 9.845 2.439 1.00 0.00 H new ATOM 0 HB2 ASN A 10 15.036 9.584 4.698 1.00 0.00 H new ATOM 0 HB3 ASN A 10 14.637 11.107 3.929 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.068 9.582 6.714 1.00 0.00 H new ATOM 184 N PHE A 11 16.082 8.540 2.055 1.00 0.00 N ATOM 185 CA PHE A 11 17.208 8.542 1.151 1.00 0.00 C ATOM 186 C PHE A 11 16.681 8.171 -0.211 1.00 0.00 C ATOM 187 O PHE A 11 16.933 8.875 -1.182 1.00 0.00 O ATOM 188 CB PHE A 11 18.314 7.538 1.545 1.00 0.00 C ATOM 189 CG PHE A 11 19.254 8.080 2.570 1.00 0.00 C ATOM 190 CD1 PHE A 11 19.286 7.564 3.848 1.00 0.00 C ATOM 191 CD2 PHE A 11 20.102 9.116 2.248 1.00 0.00 C ATOM 192 CE1 PHE A 11 20.150 8.077 4.786 1.00 0.00 C ATOM 193 CE2 PHE A 11 20.966 9.627 3.184 1.00 0.00 C ATOM 194 CZ PHE A 11 20.990 9.109 4.454 1.00 0.00 C ATOM 0 H PHE A 11 16.105 7.818 2.775 1.00 0.00 H new ATOM 0 HA PHE A 11 17.664 9.532 1.176 1.00 0.00 H new ATOM 0 HB2 PHE A 11 17.852 6.628 1.929 1.00 0.00 H new ATOM 0 HB3 PHE A 11 18.877 7.258 0.655 1.00 0.00 H new ATOM 0 HD1 PHE A 11 18.627 6.751 4.114 1.00 0.00 H new ATOM 0 HD2 PHE A 11 20.087 9.530 1.251 1.00 0.00 H new ATOM 0 HE1 PHE A 11 20.167 7.667 5.785 1.00 0.00 H new ATOM 0 HE2 PHE A 11 21.628 10.438 2.920 1.00 0.00 H new ATOM 0 HZ PHE A 11 21.669 9.513 5.191 1.00 0.00 H new ATOM 204 N ILE A 12 15.917 7.044 -0.276 1.00 0.00 N ATOM 205 CA ILE A 12 15.297 6.572 -1.503 1.00 0.00 C ATOM 206 C ILE A 12 14.802 5.184 -1.225 1.00 0.00 C ATOM 207 O ILE A 12 15.438 4.408 -0.515 1.00 0.00 O ATOM 208 CB ILE A 12 16.181 6.459 -2.730 1.00 0.00 C ATOM 209 CG1 ILE A 12 17.619 6.050 -2.359 1.00 0.00 C ATOM 210 CG2 ILE A 12 16.120 7.778 -3.525 1.00 0.00 C ATOM 211 CD1 ILE A 12 18.138 4.941 -3.270 1.00 0.00 C ATOM 0 H ILE A 12 15.727 6.452 0.533 1.00 0.00 H new ATOM 0 HA ILE A 12 14.544 7.321 -1.747 1.00 0.00 H new ATOM 0 HB ILE A 12 15.808 5.661 -3.371 1.00 0.00 H new ATOM 0 HG12 ILE A 12 18.275 6.918 -2.430 1.00 0.00 H new ATOM 0 HG13 ILE A 12 17.647 5.714 -1.323 1.00 0.00 H new ATOM 0 HG21 ILE A 12 16.754 7.700 -4.408 1.00 0.00 H new ATOM 0 HG22 ILE A 12 15.092 7.970 -3.833 1.00 0.00 H new ATOM 0 HG23 ILE A 12 16.470 8.598 -2.898 1.00 0.00 H new ATOM 0 HD11 ILE A 12 19.155 4.678 -2.980 1.00 0.00 H new ATOM 0 HD12 ILE A 12 17.496 4.065 -3.179 1.00 0.00 H new ATOM 0 HD13 ILE A 12 18.134 5.287 -4.303 1.00 0.00 H new ATOM 223 N LEU A 13 13.645 4.836 -1.815 1.00 0.00 N ATOM 224 CA LEU A 13 13.087 3.527 -1.634 1.00 0.00 C ATOM 225 C LEU A 13 12.865 2.973 -3.005 1.00 0.00 C ATOM 226 O LEU A 13 12.188 3.582 -3.833 1.00 0.00 O ATOM 227 CB LEU A 13 11.742 3.537 -0.883 1.00 0.00 C ATOM 228 CG LEU A 13 11.221 2.125 -0.560 1.00 0.00 C ATOM 229 CD1 LEU A 13 10.731 2.033 0.893 1.00 0.00 C ATOM 230 CD2 LEU A 13 10.119 1.696 -1.545 1.00 0.00 C ATOM 0 H LEU A 13 13.097 5.454 -2.414 1.00 0.00 H new ATOM 0 HA LEU A 13 13.773 2.932 -1.031 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.855 4.097 0.045 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.001 4.063 -1.485 1.00 0.00 H new ATOM 0 HG LEU A 13 12.055 1.432 -0.675 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.369 1.024 1.092 1.00 0.00 H new ATOM 0 HD12 LEU A 13 11.554 2.263 1.570 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.922 2.746 1.050 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.772 0.695 -1.290 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.285 2.395 -1.485 1.00 0.00 H new ATOM 0 HD23 LEU A 13 10.518 1.694 -2.559 1.00 0.00 H new