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 6.565 2.026 9.280 1.00 0.00 N ATOM 36 CA ARG A 3 7.167 3.348 9.229 1.00 0.00 C ATOM 37 C ARG A 3 8.658 3.196 9.307 1.00 0.00 C ATOM 38 O ARG A 3 9.400 4.127 9.027 1.00 0.00 O ATOM 39 CB ARG A 3 6.734 4.303 10.363 1.00 0.00 C ATOM 40 CG ARG A 3 7.368 5.697 10.224 1.00 0.00 C ATOM 41 CD ARG A 3 6.743 6.727 11.170 1.00 0.00 C ATOM 42 NE ARG A 3 7.023 6.311 12.576 1.00 0.00 N ATOM 43 CZ ARG A 3 6.468 6.994 13.622 1.00 0.00 C ATOM 44 NH1 ARG A 3 5.655 8.063 13.386 1.00 0.00 N ATOM 45 NH2 ARG A 3 6.728 6.603 14.903 1.00 0.00 N ATOM 0 HA ARG A 3 6.827 3.795 8.295 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.648 4.398 10.361 1.00 0.00 H new ATOM 0 HB3 ARG A 3 7.014 3.873 11.325 1.00 0.00 H new ATOM 0 HG2 ARG A 3 8.437 5.627 10.425 1.00 0.00 H new ATOM 0 HG3 ARG A 3 7.258 6.041 9.195 1.00 0.00 H new ATOM 0 HD2 ARG A 3 7.157 7.717 10.979 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.668 6.793 11.001 1.00 0.00 H new ATOM 0 HE ARG A 3 7.632 5.513 12.757 1.00 0.00 H new ATOM 0 HH11 ARG A 3 5.460 8.354 12.428 1.00 0.00 H new ATOM 0 HH12 ARG A 3 5.242 8.572 14.168 1.00 0.00 H new ATOM 0 HH21 ARG A 3 7.335 5.803 15.079 1.00 0.00 H new ATOM 0 HH22 ARG A 3 6.315 7.111 15.685 1.00 0.00 H new ATOM 59 N LEU A 4 9.140 1.998 9.689 1.00 0.00 N ATOM 60 CA LEU A 4 10.563 1.778 9.783 1.00 0.00 C ATOM 61 C LEU A 4 11.173 2.072 8.441 1.00 0.00 C ATOM 62 O LEU A 4 12.280 2.610 8.361 1.00 0.00 O ATOM 63 CB LEU A 4 10.943 0.345 10.192 1.00 0.00 C ATOM 64 CG LEU A 4 12.463 0.151 10.270 1.00 0.00 C ATOM 65 CD1 LEU A 4 13.093 1.161 11.243 1.00 0.00 C ATOM 66 CD2 LEU A 4 12.818 -1.294 10.649 1.00 0.00 C ATOM 0 H LEU A 4 8.563 1.192 9.930 1.00 0.00 H new ATOM 0 HA LEU A 4 10.940 2.438 10.565 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.498 0.115 11.160 1.00 0.00 H new ATOM 0 HB3 LEU A 4 10.524 -0.360 9.473 1.00 0.00 H new ATOM 0 HG LEU A 4 12.880 0.339 9.281 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.171 1.005 11.282 1.00 0.00 H new ATOM 0 HD12 LEU A 4 12.886 2.175 10.900 1.00 0.00 H new ATOM 0 HD13 LEU A 4 12.670 1.021 12.238 1.00 0.00 H new ATOM 0 HD21 LEU A 4 13.902 -1.402 10.697 1.00 0.00 H new ATOM 0 HD22 LEU A 4 12.386 -1.532 11.621 1.00 0.00 H new ATOM 0 HD23 LEU A 4 12.418 -1.976 9.898 1.00 0.00 H new ATOM 78 N SER A 5 10.467 1.707 7.345 1.00 0.00 N ATOM 79 CA SER A 5 10.968 1.999 6.025 1.00 0.00 C ATOM 80 C SER A 5 10.708 3.462 5.795 1.00 0.00 C ATOM 81 O SER A 5 9.848 3.843 5.005 1.00 0.00 O ATOM 82 CB SER A 5 10.261 1.205 4.909 1.00 0.00 C ATOM 83 OG SER A 5 10.591 -0.175 5.008 1.00 0.00 O ATOM 0 H SER A 5 9.570 1.221 7.369 1.00 0.00 H new ATOM 0 HA SER A 5 12.022 1.724 5.984 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.182 1.335 4.987 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.559 1.589 3.934 1.00 0.00 H new ATOM 0 HG SER A 5 10.136 -0.672 4.296 1.00 0.00 H new ATOM 89 N LYS A 6 11.461 4.313 6.522 1.00 0.00 N ATOM 90 CA LYS A 6 11.305 5.740 6.424 1.00 0.00 C ATOM 91 C LYS A 6 12.659 6.329 6.341 1.00 0.00 C ATOM 92 O LYS A 6 13.007 7.027 5.393 1.00 0.00 O ATOM 93 CB LYS A 6 10.634 6.338 7.680 1.00 0.00 C ATOM 94 CG LYS A 6 10.897 7.845 7.890 1.00 0.00 C ATOM 95 CD LYS A 6 10.666 8.683 6.628 1.00 0.00 C ATOM 96 CE LYS A 6 11.358 10.055 6.688 1.00 0.00 C ATOM 0 H LYS A 6 12.181 4.014 7.180 1.00 0.00 H new ATOM 0 HA LYS A 6 10.684 5.957 5.555 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.558 6.176 7.614 1.00 0.00 H new ATOM 0 HB3 LYS A 6 10.985 5.795 8.557 1.00 0.00 H new ATOM 0 HG2 LYS A 6 10.248 8.212 8.685 1.00 0.00 H new ATOM 0 HG3 LYS A 6 11.924 7.984 8.227 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.033 8.134 5.761 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.595 8.827 6.484 1.00 0.00 H new ATOM 107 N PHE A 7 13.463 6.007 7.348 1.00 0.00 N ATOM 108 CA PHE A 7 14.783 6.528 7.467 1.00 0.00 C ATOM 109 C PHE A 7 15.556 6.280 6.202 1.00 0.00 C ATOM 110 O PHE A 7 16.282 7.159 5.741 1.00 0.00 O ATOM 111 CB PHE A 7 15.485 5.819 8.603 1.00 0.00 C ATOM 112 CG PHE A 7 14.740 5.902 9.863 1.00 0.00 C ATOM 113 CD1 PHE A 7 14.019 4.814 10.288 1.00 0.00 C ATOM 114 CD2 PHE A 7 14.739 7.055 10.604 1.00 0.00 C ATOM 115 CE1 PHE A 7 13.306 4.876 11.441 1.00 0.00 C ATOM 116 CE2 PHE A 7 14.018 7.116 11.760 1.00 0.00 C ATOM 117 CZ PHE A 7 13.305 6.023 12.170 1.00 0.00 C ATOM 0 H PHE A 7 13.198 5.371 8.100 1.00 0.00 H new ATOM 0 HA PHE A 7 14.728 7.601 7.653 1.00 0.00 H new ATOM 0 HB2 PHE A 7 15.630 4.771 8.339 1.00 0.00 H new ATOM 0 HB3 PHE A 7 16.475 6.253 8.741 1.00 0.00 H new ATOM 0 HD1 PHE A 7 14.019 3.906 9.703 1.00 0.00 H new ATOM 0 HD2 PHE A 7 15.307 7.912 10.274 1.00 0.00 H new ATOM 0 HE1 PHE A 7 12.742 4.018 11.778 1.00 0.00 H new ATOM 0 HE2 PHE A 7 14.010 8.022 12.348 1.00 0.00 H new ATOM 0 HZ PHE A 7 12.734 6.072 13.085 1.00 0.00 H new ATOM 127 N PHE A 8 15.423 5.076 5.601 1.00 0.00 N ATOM 128 CA PHE A 8 16.148 4.810 4.387 1.00 0.00 C ATOM 129 C PHE A 8 15.245 5.014 3.207 1.00 0.00 C ATOM 130 O PHE A 8 15.720 5.189 2.091 1.00 0.00 O ATOM 131 CB PHE A 8 16.766 3.408 4.309 1.00 0.00 C ATOM 132 CG PHE A 8 15.908 2.350 4.886 1.00 0.00 C ATOM 133 CD1 PHE A 8 14.990 1.688 4.108 1.00 0.00 C ATOM 134 CD2 PHE A 8 16.020 2.032 6.216 1.00 0.00 C ATOM 135 CE1 PHE A 8 14.195 0.718 4.657 1.00 0.00 C ATOM 136 CE2 PHE A 8 15.228 1.065 6.764 1.00 0.00 C ATOM 137 CZ PHE A 8 14.314 0.405 5.987 1.00 0.00 C ATOM 0 H PHE A 8 14.837 4.313 5.939 1.00 0.00 H new ATOM 0 HA PHE A 8 16.981 5.513 4.380 1.00 0.00 H new ATOM 0 HB2 PHE A 8 16.972 3.168 3.266 1.00 0.00 H new ATOM 0 HB3 PHE A 8 17.723 3.412 4.830 1.00 0.00 H new ATOM 0 HD1 PHE A 8 14.895 1.933 3.061 1.00 0.00 H new ATOM 0 HD2 PHE A 8 16.739 2.550 6.833 1.00 0.00 H new ATOM 0 HE1 PHE A 8 13.474 0.199 4.043 1.00 0.00 H new ATOM 0 HE2 PHE A 8 15.322 0.820 7.812 1.00 0.00 H new ATOM 0 HZ PHE A 8 13.688 -0.361 6.421 1.00 0.00 H new ATOM 147 N ARG A 9 13.912 4.993 3.419 1.00 0.00 N ATOM 148 CA ARG A 9 12.997 5.210 2.328 1.00 0.00 C ATOM 149 C ARG A 9 13.176 6.616 1.835 1.00 0.00 C ATOM 150 O ARG A 9 13.126 6.878 0.634 1.00 0.00 O ATOM 151 CB ARG A 9 11.534 5.028 2.720 1.00 0.00 C ATOM 152 CG ARG A 9 10.600 5.239 1.538 1.00 0.00 C ATOM 153 CD ARG A 9 9.569 4.125 1.439 1.00 0.00 C ATOM 154 NE ARG A 9 8.690 4.389 0.263 1.00 0.00 N ATOM 155 CZ ARG A 9 7.666 3.536 -0.039 1.00 0.00 C ATOM 156 NH1 ARG A 9 7.431 2.445 0.745 1.00 0.00 N ATOM 157 NH2 ARG A 9 6.876 3.782 -1.123 1.00 0.00 N ATOM 0 H ARG A 9 13.472 4.830 4.325 1.00 0.00 H new ATOM 0 HA ARG A 9 13.225 4.467 1.564 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.388 4.026 3.124 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.280 5.731 3.513 1.00 0.00 H new ATOM 0 HG2 ARG A 9 10.093 6.198 1.640 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.181 5.282 0.617 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.065 3.160 1.331 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.975 4.078 2.352 1.00 0.00 H new ATOM 0 HE ARG A 9 8.854 5.211 -0.319 1.00 0.00 H new ATOM 0 HH11 ARG A 9 8.020 2.265 1.558 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.666 1.809 0.518 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.050 4.601 -1.706 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.111 3.147 -1.351 1.00 0.00 H new ATOM 171 N ASN A 10 13.380 7.559 2.782 1.00 0.00 N ATOM 172 CA ASN A 10 13.571 8.944 2.430 1.00 0.00 C ATOM 173 C ASN A 10 14.796 9.033 1.565 1.00 0.00 C ATOM 174 O ASN A 10 14.840 9.824 0.624 1.00 0.00 O ATOM 175 CB ASN A 10 13.756 9.854 3.661 1.00 0.00 C ATOM 176 CG ASN A 10 12.463 9.975 4.462 1.00 0.00 C ATOM 177 OD1 ASN A 10 11.376 10.042 3.889 1.00 0.00 O ATOM 178 ND2 ASN A 10 12.579 9.989 5.823 1.00 0.00 N ATOM 0 H ASN A 10 13.413 7.367 3.783 1.00 0.00 H new ATOM 0 HA ASN A 10 12.677 9.290 1.911 1.00 0.00 H new ATOM 0 HB2 ASN A 10 14.544 9.452 4.298 1.00 0.00 H new ATOM 0 HB3 ASN A 10 14.080 10.843 3.339 1.00 0.00 H new ATOM 0 HD22 ASN A 10 13.500 9.931 6.257 1.00 0.00 H new ATOM 184 N PHE A 11 15.842 8.230 1.883 1.00 0.00 N ATOM 185 CA PHE A 11 17.036 8.239 1.072 1.00 0.00 C ATOM 186 C PHE A 11 16.669 7.681 -0.278 1.00 0.00 C ATOM 187 O PHE A 11 16.910 8.321 -1.299 1.00 0.00 O ATOM 188 CB PHE A 11 18.186 7.390 1.660 1.00 0.00 C ATOM 189 CG PHE A 11 19.012 8.136 2.655 1.00 0.00 C ATOM 190 CD1 PHE A 11 19.014 7.777 3.986 1.00 0.00 C ATOM 191 CD2 PHE A 11 19.783 9.203 2.250 1.00 0.00 C ATOM 192 CE1 PHE A 11 19.776 8.474 4.894 1.00 0.00 C ATOM 193 CE2 PHE A 11 20.542 9.899 3.157 1.00 0.00 C ATOM 194 CZ PHE A 11 20.539 9.536 4.479 1.00 0.00 C ATOM 0 H PHE A 11 15.864 7.592 2.678 1.00 0.00 H new ATOM 0 HA PHE A 11 17.398 9.266 1.021 1.00 0.00 H new ATOM 0 HB2 PHE A 11 17.769 6.502 2.135 1.00 0.00 H new ATOM 0 HB3 PHE A 11 18.827 7.046 0.849 1.00 0.00 H new ATOM 0 HD1 PHE A 11 18.413 6.943 4.318 1.00 0.00 H new ATOM 0 HD2 PHE A 11 19.790 9.494 1.210 1.00 0.00 H new ATOM 0 HE1 PHE A 11 19.774 8.185 5.935 1.00 0.00 H new ATOM 0 HE2 PHE A 11 21.143 10.734 2.829 1.00 0.00 H new ATOM 0 HZ PHE A 11 21.136 10.085 5.192 1.00 0.00 H new ATOM 204 N ILE A 12 16.055 6.468 -0.293 1.00 0.00 N ATOM 205 CA ILE A 12 15.633 5.852 -1.521 1.00 0.00 C ATOM 206 C ILE A 12 15.200 4.449 -1.207 1.00 0.00 C ATOM 207 O ILE A 12 15.857 3.726 -0.459 1.00 0.00 O ATOM 208 CB ILE A 12 16.700 5.782 -2.582 1.00 0.00 C ATOM 209 CG1 ILE A 12 16.165 5.067 -3.825 1.00 0.00 C ATOM 210 CG2 ILE A 12 17.953 5.086 -2.008 1.00 0.00 C ATOM 211 CD1 ILE A 12 17.084 5.244 -5.020 1.00 0.00 C ATOM 0 H ILE A 12 15.854 5.921 0.544 1.00 0.00 H new ATOM 0 HA ILE A 12 14.832 6.472 -1.924 1.00 0.00 H new ATOM 0 HB ILE A 12 16.985 6.789 -2.887 1.00 0.00 H new ATOM 0 HG12 ILE A 12 16.049 4.005 -3.611 1.00 0.00 H new ATOM 0 HG13 ILE A 12 15.175 5.453 -4.068 1.00 0.00 H new ATOM 0 HG21 ILE A 12 18.725 5.035 -2.776 1.00 0.00 H new ATOM 0 HG22 ILE A 12 18.326 5.653 -1.155 1.00 0.00 H new ATOM 0 HG23 ILE A 12 17.694 4.077 -1.687 1.00 0.00 H new ATOM 0 HD11 ILE A 12 16.667 4.721 -5.880 1.00 0.00 H new ATOM 0 HD12 ILE A 12 17.179 6.305 -5.252 1.00 0.00 H new ATOM 0 HD13 ILE A 12 18.067 4.834 -4.787 1.00 0.00 H new ATOM 223 N LEU A 13 14.050 4.040 -1.781 1.00 0.00 N ATOM 224 CA LEU A 13 13.560 2.704 -1.577 1.00 0.00 C ATOM 225 C LEU A 13 13.136 2.187 -2.917 1.00 0.00 C ATOM 226 O LEU A 13 12.281 2.770 -3.578 1.00 0.00 O ATOM 227 CB LEU A 13 12.353 2.626 -0.623 1.00 0.00 C ATOM 228 CG LEU A 13 11.959 1.175 -0.288 1.00 0.00 C ATOM 229 CD1 LEU A 13 11.716 0.987 1.218 1.00 0.00 C ATOM 230 CD2 LEU A 13 10.737 0.727 -1.108 1.00 0.00 C ATOM 0 H LEU A 13 13.465 4.624 -2.379 1.00 0.00 H new ATOM 0 HA LEU A 13 14.357 2.118 -1.119 1.00 0.00 H new ATOM 0 HB2 LEU A 13 12.588 3.157 0.299 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.502 3.135 -1.076 1.00 0.00 H new ATOM 0 HG LEU A 13 12.799 0.538 -0.564 1.00 0.00 H new ATOM 0 HD11 LEU A 13 11.440 -0.049 1.416 1.00 0.00 H new ATOM 0 HD12 LEU A 13 12.626 1.231 1.767 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.910 1.645 1.541 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.483 -0.301 -0.850 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.891 1.377 -0.885 1.00 0.00 H new ATOM 0 HD23 LEU A 13 10.970 0.787 -2.171 1.00 0.00 H new