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 6.718 2.630 9.894 1.00 0.00 N ATOM 36 CA ARG A 3 7.434 3.878 9.707 1.00 0.00 C ATOM 37 C ARG A 3 8.907 3.592 9.728 1.00 0.00 C ATOM 38 O ARG A 3 9.716 4.445 9.387 1.00 0.00 O ATOM 39 CB ARG A 3 7.148 4.943 10.788 1.00 0.00 C ATOM 40 CG ARG A 3 7.871 6.272 10.511 1.00 0.00 C ATOM 41 CD ARG A 3 7.386 7.410 11.418 1.00 0.00 C ATOM 42 NE ARG A 3 8.203 8.632 11.130 1.00 0.00 N ATOM 43 CZ ARG A 3 7.902 9.437 10.063 1.00 0.00 C ATOM 44 NH1 ARG A 3 6.837 9.147 9.258 1.00 0.00 N ATOM 45 NH2 ARG A 3 8.668 10.536 9.808 1.00 0.00 N ATOM 0 HA ARG A 3 7.092 4.286 8.756 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.074 5.122 10.842 1.00 0.00 H new ATOM 0 HB3 ARG A 3 7.457 4.561 11.761 1.00 0.00 H new ATOM 0 HG2 ARG A 3 8.943 6.134 10.650 1.00 0.00 H new ATOM 0 HG3 ARG A 3 7.719 6.553 9.469 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.329 7.611 11.241 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.485 7.127 12.466 1.00 0.00 H new ATOM 0 HE ARG A 3 8.991 8.867 11.734 1.00 0.00 H new ATOM 0 HH11 ARG A 3 6.261 8.327 9.450 1.00 0.00 H new ATOM 0 HH12 ARG A 3 6.618 9.750 8.465 1.00 0.00 H new ATOM 0 HH21 ARG A 3 9.461 10.756 10.410 1.00 0.00 H new ATOM 0 HH22 ARG A 3 8.448 11.138 9.015 1.00 0.00 H new ATOM 59 N LEU A 4 9.303 2.367 10.121 1.00 0.00 N ATOM 60 CA LEU A 4 10.711 2.046 10.169 1.00 0.00 C ATOM 61 C LEU A 4 11.292 2.229 8.797 1.00 0.00 C ATOM 62 O LEU A 4 12.422 2.700 8.655 1.00 0.00 O ATOM 63 CB LEU A 4 11.017 0.615 10.639 1.00 0.00 C ATOM 64 CG LEU A 4 12.526 0.334 10.650 1.00 0.00 C ATOM 65 CD1 LEU A 4 13.264 1.368 11.514 1.00 0.00 C ATOM 66 CD2 LEU A 4 12.828 -1.101 11.103 1.00 0.00 C ATOM 0 H LEU A 4 8.675 1.613 10.400 1.00 0.00 H new ATOM 0 HA LEU A 4 11.156 2.718 10.903 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.611 0.466 11.640 1.00 0.00 H new ATOM 0 HB3 LEU A 4 10.518 -0.098 9.983 1.00 0.00 H new ATOM 0 HG LEU A 4 12.894 0.429 9.628 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.332 1.151 11.508 1.00 0.00 H new ATOM 0 HD12 LEU A 4 13.095 2.366 11.111 1.00 0.00 H new ATOM 0 HD13 LEU A 4 12.890 1.321 12.537 1.00 0.00 H new ATOM 0 HD21 LEU A 4 13.906 -1.265 11.099 1.00 0.00 H new ATOM 0 HD22 LEU A 4 12.442 -1.253 12.111 1.00 0.00 H new ATOM 0 HD23 LEU A 4 12.351 -1.806 10.422 1.00 0.00 H new ATOM 78 N SER A 5 10.538 1.846 7.742 1.00 0.00 N ATOM 79 CA SER A 5 11.025 2.022 6.396 1.00 0.00 C ATOM 80 C SER A 5 10.860 3.477 6.057 1.00 0.00 C ATOM 81 O SER A 5 10.099 3.839 5.164 1.00 0.00 O ATOM 82 CB SER A 5 10.250 1.196 5.350 1.00 0.00 C ATOM 83 OG SER A 5 10.462 -0.194 5.571 1.00 0.00 O ATOM 0 H SER A 5 9.612 1.424 7.814 1.00 0.00 H new ATOM 0 HA SER A 5 12.061 1.684 6.364 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.186 1.424 5.411 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.577 1.467 4.346 1.00 0.00 H new ATOM 0 HG SER A 5 9.965 -0.711 4.903 1.00 0.00 H new ATOM 89 N LYS A 6 11.585 4.344 6.798 1.00 0.00 N ATOM 90 CA LYS A 6 11.505 5.765 6.579 1.00 0.00 C ATOM 91 C LYS A 6 12.878 6.293 6.447 1.00 0.00 C ATOM 92 O LYS A 6 13.187 7.043 5.539 1.00 0.00 O ATOM 93 CB LYS A 6 10.911 6.540 7.762 1.00 0.00 C ATOM 94 CG LYS A 6 11.017 8.060 7.551 1.00 0.00 C ATOM 95 CD LYS A 6 12.114 8.739 8.382 1.00 0.00 C ATOM 96 CE LYS A 6 12.510 10.112 7.807 1.00 0.00 C ATOM 0 H LYS A 6 12.223 4.065 7.544 1.00 0.00 H new ATOM 0 HA LYS A 6 10.874 5.896 5.700 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.865 6.262 7.892 1.00 0.00 H new ATOM 0 HB3 LYS A 6 11.431 6.262 8.679 1.00 0.00 H new ATOM 0 HG2 LYS A 6 11.204 8.256 6.495 1.00 0.00 H new ATOM 0 HG3 LYS A 6 10.058 8.516 7.795 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.767 8.862 9.408 1.00 0.00 H new ATOM 0 HD3 LYS A 6 12.992 8.094 8.418 1.00 0.00 H new ATOM 107 N PHE A 7 13.730 5.908 7.390 1.00 0.00 N ATOM 108 CA PHE A 7 15.071 6.390 7.436 1.00 0.00 C ATOM 109 C PHE A 7 15.762 6.146 6.124 1.00 0.00 C ATOM 110 O PHE A 7 16.504 7.005 5.651 1.00 0.00 O ATOM 111 CB PHE A 7 15.817 5.665 8.531 1.00 0.00 C ATOM 112 CG PHE A 7 15.178 5.832 9.839 1.00 0.00 C ATOM 113 CD1 PHE A 7 14.387 4.826 10.333 1.00 0.00 C ATOM 114 CD2 PHE A 7 15.337 6.990 10.556 1.00 0.00 C ATOM 115 CE1 PHE A 7 13.761 4.973 11.526 1.00 0.00 C ATOM 116 CE2 PHE A 7 14.712 7.132 11.758 1.00 0.00 C ATOM 117 CZ PHE A 7 13.924 6.120 12.234 1.00 0.00 C ATOM 0 H PHE A 7 13.494 5.253 8.135 1.00 0.00 H new ATOM 0 HA PHE A 7 15.057 7.462 7.633 1.00 0.00 H new ATOM 0 HB2 PHE A 7 15.874 4.604 8.289 1.00 0.00 H new ATOM 0 HB3 PHE A 7 16.841 6.036 8.578 1.00 0.00 H new ATOM 0 HD1 PHE A 7 14.263 3.913 9.769 1.00 0.00 H new ATOM 0 HD2 PHE A 7 15.955 7.786 10.169 1.00 0.00 H new ATOM 0 HE1 PHE A 7 13.135 4.182 11.912 1.00 0.00 H new ATOM 0 HE2 PHE A 7 14.838 8.038 12.332 1.00 0.00 H new ATOM 0 HZ PHE A 7 13.425 6.235 13.185 1.00 0.00 H new ATOM 127 N PHE A 8 15.541 4.973 5.490 1.00 0.00 N ATOM 128 CA PHE A 8 16.182 4.735 4.224 1.00 0.00 C ATOM 129 C PHE A 8 15.256 5.159 3.123 1.00 0.00 C ATOM 130 O PHE A 8 15.686 5.350 1.995 1.00 0.00 O ATOM 131 CB PHE A 8 16.625 3.285 3.982 1.00 0.00 C ATOM 132 CG PHE A 8 15.808 2.279 4.698 1.00 0.00 C ATOM 133 CD1 PHE A 8 14.710 1.709 4.099 1.00 0.00 C ATOM 134 CD2 PHE A 8 16.147 1.911 5.976 1.00 0.00 C ATOM 135 CE1 PHE A 8 13.964 0.779 4.774 1.00 0.00 C ATOM 136 CE2 PHE A 8 15.404 0.985 6.649 1.00 0.00 C ATOM 137 CZ PHE A 8 14.311 0.417 6.051 1.00 0.00 C ATOM 0 H PHE A 8 14.946 4.219 5.834 1.00 0.00 H new ATOM 0 HA PHE A 8 17.100 5.323 4.238 1.00 0.00 H new ATOM 0 HB2 PHE A 8 16.584 3.077 2.913 1.00 0.00 H new ATOM 0 HB3 PHE A 8 17.666 3.178 4.288 1.00 0.00 H new ATOM 0 HD1 PHE A 8 14.435 1.995 3.094 1.00 0.00 H new ATOM 0 HD2 PHE A 8 17.008 2.357 6.452 1.00 0.00 H new ATOM 0 HE1 PHE A 8 13.103 0.331 4.301 1.00 0.00 H new ATOM 0 HE2 PHE A 8 15.678 0.700 7.654 1.00 0.00 H new ATOM 0 HZ PHE A 8 13.723 -0.315 6.584 1.00 0.00 H new ATOM 147 N ARG A 9 13.951 5.313 3.429 1.00 0.00 N ATOM 148 CA ARG A 9 13.002 5.754 2.436 1.00 0.00 C ATOM 149 C ARG A 9 13.303 7.196 2.149 1.00 0.00 C ATOM 150 O ARG A 9 13.211 7.655 1.011 1.00 0.00 O ATOM 151 CB ARG A 9 11.549 5.630 2.908 1.00 0.00 C ATOM 152 CG ARG A 9 10.554 5.796 1.770 1.00 0.00 C ATOM 153 CD ARG A 9 10.075 7.236 1.639 1.00 0.00 C ATOM 154 NE ARG A 9 9.023 7.301 0.579 1.00 0.00 N ATOM 155 CZ ARG A 9 7.710 7.062 0.882 1.00 0.00 C ATOM 156 NH1 ARG A 9 7.344 6.757 2.160 1.00 0.00 N ATOM 157 NH2 ARG A 9 6.766 7.129 -0.101 1.00 0.00 N ATOM 0 H ARG A 9 13.552 5.136 4.351 1.00 0.00 H new ATOM 0 HA ARG A 9 13.100 5.124 1.552 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.403 4.656 3.375 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.352 6.382 3.672 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.017 5.481 0.835 1.00 0.00 H new ATOM 0 HG3 ARG A 9 9.698 5.143 1.938 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.675 7.588 2.590 1.00 0.00 H new ATOM 0 HD3 ARG A 9 10.909 7.889 1.383 1.00 0.00 H new ATOM 0 HE ARG A 9 9.287 7.526 -0.380 1.00 0.00 H new ATOM 0 HH11 ARG A 9 8.050 6.706 2.894 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.364 6.580 2.381 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.040 7.356 -1.057 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.786 6.952 0.120 1.00 0.00 H new ATOM 171 N ASN A 10 13.694 7.935 3.212 1.00 0.00 N ATOM 172 CA ASN A 10 14.037 9.327 3.097 1.00 0.00 C ATOM 173 C ASN A 10 15.178 9.418 2.122 1.00 0.00 C ATOM 174 O ASN A 10 15.270 10.365 1.344 1.00 0.00 O ATOM 175 CB ASN A 10 14.472 9.942 4.450 1.00 0.00 C ATOM 176 CG ASN A 10 13.301 10.095 5.429 1.00 0.00 C ATOM 177 OD1 ASN A 10 12.168 10.341 5.017 1.00 0.00 O ATOM 178 ND2 ASN A 10 13.580 9.924 6.765 1.00 0.00 N ATOM 0 H ASN A 10 13.773 7.564 4.159 1.00 0.00 H new ATOM 0 HA ASN A 10 13.162 9.884 2.764 1.00 0.00 H new ATOM 0 HB2 ASN A 10 15.239 9.313 4.902 1.00 0.00 H new ATOM 0 HB3 ASN A 10 14.924 10.918 4.273 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.534 9.721 7.065 1.00 0.00 H new ATOM 184 N PHE A 11 16.095 8.420 2.166 1.00 0.00 N ATOM 185 CA PHE A 11 17.197 8.396 1.235 1.00 0.00 C ATOM 186 C PHE A 11 16.629 8.011 -0.105 1.00 0.00 C ATOM 187 O PHE A 11 16.675 8.792 -1.055 1.00 0.00 O ATOM 188 CB PHE A 11 18.295 7.375 1.614 1.00 0.00 C ATOM 189 CG PHE A 11 19.349 7.960 2.491 1.00 0.00 C ATOM 190 CD1 PHE A 11 19.400 7.657 3.835 1.00 0.00 C ATOM 191 CD2 PHE A 11 20.282 8.825 1.964 1.00 0.00 C ATOM 192 CE1 PHE A 11 20.371 8.209 4.636 1.00 0.00 C ATOM 193 CE2 PHE A 11 21.250 9.378 2.764 1.00 0.00 C ATOM 194 CZ PHE A 11 21.296 9.070 4.100 1.00 0.00 C ATOM 0 H PHE A 11 16.076 7.646 2.830 1.00 0.00 H new ATOM 0 HA PHE A 11 17.668 9.379 1.235 1.00 0.00 H new ATOM 0 HB2 PHE A 11 17.836 6.526 2.121 1.00 0.00 H new ATOM 0 HB3 PHE A 11 18.757 6.991 0.705 1.00 0.00 H new ATOM 0 HD1 PHE A 11 18.673 6.982 4.261 1.00 0.00 H new ATOM 0 HD2 PHE A 11 20.252 9.070 0.913 1.00 0.00 H new ATOM 0 HE1 PHE A 11 20.406 7.965 5.688 1.00 0.00 H new ATOM 0 HE2 PHE A 11 21.976 10.056 2.341 1.00 0.00 H new ATOM 0 HZ PHE A 11 22.059 9.504 4.729 1.00 0.00 H new ATOM 204 N ILE A 12 16.070 6.778 -0.196 1.00 0.00 N ATOM 205 CA ILE A 12 15.474 6.309 -1.412 1.00 0.00 C ATOM 206 C ILE A 12 15.017 4.902 -1.167 1.00 0.00 C ATOM 207 O ILE A 12 15.719 4.095 -0.558 1.00 0.00 O ATOM 208 CB ILE A 12 16.403 6.312 -2.596 1.00 0.00 C ATOM 209 CG1 ILE A 12 15.678 5.800 -3.845 1.00 0.00 C ATOM 210 CG2 ILE A 12 17.654 5.469 -2.268 1.00 0.00 C ATOM 211 CD1 ILE A 12 16.474 6.062 -5.111 1.00 0.00 C ATOM 0 H ILE A 12 16.034 6.111 0.575 1.00 0.00 H new ATOM 0 HA ILE A 12 14.660 6.989 -1.664 1.00 0.00 H new ATOM 0 HB ILE A 12 16.727 7.331 -2.809 1.00 0.00 H new ATOM 0 HG12 ILE A 12 15.496 4.730 -3.746 1.00 0.00 H new ATOM 0 HG13 ILE A 12 14.704 6.283 -3.923 1.00 0.00 H new ATOM 0 HG21 ILE A 12 18.328 5.470 -3.124 1.00 0.00 H new ATOM 0 HG22 ILE A 12 18.164 5.896 -1.404 1.00 0.00 H new ATOM 0 HG23 ILE A 12 17.354 4.445 -2.043 1.00 0.00 H new ATOM 0 HD11 ILE A 12 15.923 5.683 -5.972 1.00 0.00 H new ATOM 0 HD12 ILE A 12 16.633 7.134 -5.225 1.00 0.00 H new ATOM 0 HD13 ILE A 12 17.438 5.557 -5.046 1.00 0.00 H new ATOM 223 N LEU A 13 13.802 4.582 -1.646 1.00 0.00 N ATOM 224 CA LEU A 13 13.269 3.261 -1.475 1.00 0.00 C ATOM 225 C LEU A 13 12.774 2.830 -2.822 1.00 0.00 C ATOM 226 O LEU A 13 11.929 3.488 -3.426 1.00 0.00 O ATOM 227 CB LEU A 13 12.094 3.215 -0.480 1.00 0.00 C ATOM 228 CG LEU A 13 11.549 1.797 -0.248 1.00 0.00 C ATOM 229 CD1 LEU A 13 12.630 0.877 0.344 1.00 0.00 C ATOM 230 CD2 LEU A 13 10.296 1.829 0.641 1.00 0.00 C ATOM 0 H LEU A 13 13.192 5.228 -2.147 1.00 0.00 H new ATOM 0 HA LEU A 13 14.047 2.611 -1.074 1.00 0.00 H new ATOM 0 HB2 LEU A 13 12.418 3.633 0.473 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.289 3.850 -0.850 1.00 0.00 H new ATOM 0 HG LEU A 13 11.261 1.386 -1.215 1.00 0.00 H new ATOM 0 HD11 LEU A 13 12.216 -0.119 0.497 1.00 0.00 H new ATOM 0 HD12 LEU A 13 13.474 0.817 -0.344 1.00 0.00 H new ATOM 0 HD13 LEU A 13 12.968 1.280 1.299 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.930 0.813 0.790 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.546 2.270 1.606 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.523 2.426 0.158 1.00 0.00 H new