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 64:sc= 0.0871 USER MOD ----------------------------------------------------------------- ATOM 35 N ARG A 3 6.930 2.483 10.338 1.00 0.00 N ATOM 36 CA ARG A 3 7.553 3.733 9.954 1.00 0.00 C ATOM 37 C ARG A 3 8.997 3.463 9.652 1.00 0.00 C ATOM 38 O ARG A 3 9.779 4.380 9.441 1.00 0.00 O ATOM 39 CB ARG A 3 7.507 4.806 11.054 1.00 0.00 C ATOM 40 CG ARG A 3 7.743 6.224 10.509 1.00 0.00 C ATOM 41 CD ARG A 3 7.678 7.295 11.604 1.00 0.00 C ATOM 42 NE ARG A 3 7.836 8.632 10.962 1.00 0.00 N ATOM 43 CZ ARG A 3 7.807 9.769 11.720 1.00 0.00 C ATOM 44 NH1 ARG A 3 7.626 9.687 13.070 1.00 0.00 N ATOM 45 NH2 ARG A 3 7.958 10.986 11.123 1.00 0.00 N ATOM 0 HA ARG A 3 6.999 4.113 9.096 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.538 4.769 11.552 1.00 0.00 H new ATOM 0 HB3 ARG A 3 8.261 4.581 11.808 1.00 0.00 H new ATOM 0 HG2 ARG A 3 8.718 6.265 10.023 1.00 0.00 H new ATOM 0 HG3 ARG A 3 6.997 6.445 9.745 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.727 7.238 12.134 1.00 0.00 H new ATOM 0 HD3 ARG A 3 8.464 7.133 12.341 1.00 0.00 H new ATOM 0 HE ARG A 3 7.966 8.698 9.953 1.00 0.00 H new ATOM 0 HH11 ARG A 3 7.512 8.776 13.515 1.00 0.00 H new ATOM 0 HH12 ARG A 3 7.605 10.536 13.634 1.00 0.00 H new ATOM 0 HH21 ARG A 3 8.092 11.046 10.114 1.00 0.00 H new ATOM 0 HH22 ARG A 3 7.937 11.836 11.686 1.00 0.00 H new ATOM 59 N LEU A 4 9.398 2.183 9.632 1.00 0.00 N ATOM 60 CA LEU A 4 10.777 1.863 9.344 1.00 0.00 C ATOM 61 C LEU A 4 11.070 2.231 7.927 1.00 0.00 C ATOM 62 O LEU A 4 12.221 2.494 7.576 1.00 0.00 O ATOM 63 CB LEU A 4 11.142 0.390 9.564 1.00 0.00 C ATOM 64 CG LEU A 4 11.053 0.005 11.043 1.00 0.00 C ATOM 65 CD1 LEU A 4 11.471 -1.456 11.263 1.00 0.00 C ATOM 66 CD2 LEU A 4 11.872 0.981 11.910 1.00 0.00 C ATOM 0 H LEU A 4 8.794 1.381 9.809 1.00 0.00 H new ATOM 0 HA LEU A 4 11.381 2.435 10.048 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.473 -0.243 8.981 1.00 0.00 H new ATOM 0 HB3 LEU A 4 12.153 0.206 9.199 1.00 0.00 H new ATOM 0 HG LEU A 4 10.012 0.086 11.357 1.00 0.00 H new ATOM 0 HD11 LEU A 4 11.397 -1.700 12.323 1.00 0.00 H new ATOM 0 HD12 LEU A 4 10.813 -2.112 10.693 1.00 0.00 H new ATOM 0 HD13 LEU A 4 12.499 -1.594 10.929 1.00 0.00 H new ATOM 0 HD21 LEU A 4 11.795 0.689 12.957 1.00 0.00 H new ATOM 0 HD22 LEU A 4 12.917 0.953 11.601 1.00 0.00 H new ATOM 0 HD23 LEU A 4 11.484 1.992 11.785 1.00 0.00 H new ATOM 78 N SER A 5 10.031 2.249 7.063 1.00 0.00 N ATOM 79 CA SER A 5 10.229 2.652 5.696 1.00 0.00 C ATOM 80 C SER A 5 10.282 4.154 5.728 1.00 0.00 C ATOM 81 O SER A 5 9.423 4.840 5.178 1.00 0.00 O ATOM 82 CB SER A 5 9.089 2.214 4.751 1.00 0.00 C ATOM 83 OG SER A 5 7.823 2.468 5.349 1.00 0.00 O ATOM 0 H SER A 5 9.074 1.991 7.302 1.00 0.00 H new ATOM 0 HA SER A 5 11.134 2.183 5.309 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.166 2.751 3.805 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.184 1.152 4.524 1.00 0.00 H new ATOM 0 HG SER A 5 7.705 3.434 5.468 1.00 0.00 H new ATOM 89 N LYS A 6 11.314 4.683 6.417 1.00 0.00 N ATOM 90 CA LYS A 6 11.477 6.101 6.557 1.00 0.00 C ATOM 91 C LYS A 6 12.925 6.387 6.454 1.00 0.00 C ATOM 92 O LYS A 6 13.379 7.118 5.580 1.00 0.00 O ATOM 93 CB LYS A 6 11.016 6.615 7.940 1.00 0.00 C ATOM 94 CG LYS A 6 11.591 7.999 8.317 1.00 0.00 C ATOM 95 CD LYS A 6 11.483 9.029 7.186 1.00 0.00 C ATOM 96 CE LYS A 6 12.482 10.190 7.330 1.00 0.00 C ATOM 0 H LYS A 6 12.036 4.128 6.877 1.00 0.00 H new ATOM 0 HA LYS A 6 10.878 6.590 5.789 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.927 6.669 7.952 1.00 0.00 H new ATOM 0 HB3 LYS A 6 11.308 5.892 8.701 1.00 0.00 H new ATOM 0 HG2 LYS A 6 11.065 8.376 9.194 1.00 0.00 H new ATOM 0 HG3 LYS A 6 12.638 7.886 8.597 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.650 8.530 6.231 1.00 0.00 H new ATOM 0 HD3 LYS A 6 10.470 9.430 7.163 1.00 0.00 H new ATOM 107 N PHE A 7 13.682 5.761 7.350 1.00 0.00 N ATOM 108 CA PHE A 7 15.090 5.965 7.426 1.00 0.00 C ATOM 109 C PHE A 7 15.720 5.712 6.087 1.00 0.00 C ATOM 110 O PHE A 7 16.596 6.464 5.663 1.00 0.00 O ATOM 111 CB PHE A 7 15.678 4.984 8.414 1.00 0.00 C ATOM 112 CG PHE A 7 15.071 5.094 9.741 1.00 0.00 C ATOM 113 CD1 PHE A 7 14.113 4.187 10.118 1.00 0.00 C ATOM 114 CD2 PHE A 7 15.432 6.102 10.597 1.00 0.00 C ATOM 115 CE1 PHE A 7 13.521 4.286 11.333 1.00 0.00 C ATOM 116 CE2 PHE A 7 14.839 6.197 11.819 1.00 0.00 C ATOM 117 CZ PHE A 7 13.884 5.286 12.179 1.00 0.00 C ATOM 0 H PHE A 7 13.318 5.101 8.037 1.00 0.00 H new ATOM 0 HA PHE A 7 15.282 6.992 7.738 1.00 0.00 H new ATOM 0 HB2 PHE A 7 15.542 3.970 8.039 1.00 0.00 H new ATOM 0 HB3 PHE A 7 16.752 5.153 8.494 1.00 0.00 H new ATOM 0 HD1 PHE A 7 13.830 3.392 9.444 1.00 0.00 H new ATOM 0 HD2 PHE A 7 16.185 6.819 10.303 1.00 0.00 H new ATOM 0 HE1 PHE A 7 12.764 3.574 11.628 1.00 0.00 H new ATOM 0 HE2 PHE A 7 15.121 6.987 12.500 1.00 0.00 H new ATOM 0 HZ PHE A 7 13.413 5.362 13.148 1.00 0.00 H new ATOM 127 N PHE A 8 15.289 4.646 5.380 1.00 0.00 N ATOM 128 CA PHE A 8 15.865 4.376 4.091 1.00 0.00 C ATOM 129 C PHE A 8 14.950 4.893 3.023 1.00 0.00 C ATOM 130 O PHE A 8 15.375 5.088 1.895 1.00 0.00 O ATOM 131 CB PHE A 8 16.156 2.893 3.817 1.00 0.00 C ATOM 132 CG PHE A 8 15.362 1.967 4.659 1.00 0.00 C ATOM 133 CD1 PHE A 8 14.149 1.487 4.227 1.00 0.00 C ATOM 134 CD2 PHE A 8 15.835 1.590 5.893 1.00 0.00 C ATOM 135 CE1 PHE A 8 13.421 0.637 5.019 1.00 0.00 C ATOM 136 CE2 PHE A 8 15.110 0.745 6.683 1.00 0.00 C ATOM 137 CZ PHE A 8 13.901 0.265 6.249 1.00 0.00 C ATOM 0 H PHE A 8 14.568 3.992 5.685 1.00 0.00 H new ATOM 0 HA PHE A 8 16.830 4.884 4.084 1.00 0.00 H new ATOM 0 HB2 PHE A 8 15.954 2.680 2.767 1.00 0.00 H new ATOM 0 HB3 PHE A 8 17.216 2.703 3.983 1.00 0.00 H new ATOM 0 HD1 PHE A 8 13.768 1.780 3.260 1.00 0.00 H new ATOM 0 HD2 PHE A 8 16.787 1.965 6.240 1.00 0.00 H new ATOM 0 HE1 PHE A 8 12.469 0.260 4.674 1.00 0.00 H new ATOM 0 HE2 PHE A 8 15.489 0.454 7.651 1.00 0.00 H new ATOM 0 HZ PHE A 8 13.328 -0.404 6.874 1.00 0.00 H new ATOM 147 N ARG A 9 13.660 5.119 3.347 1.00 0.00 N ATOM 148 CA ARG A 9 12.737 5.636 2.367 1.00 0.00 C ATOM 149 C ARG A 9 13.164 7.027 1.998 1.00 0.00 C ATOM 150 O ARG A 9 13.077 7.430 0.838 1.00 0.00 O ATOM 151 CB ARG A 9 11.297 5.691 2.866 1.00 0.00 C ATOM 152 CG ARG A 9 10.329 6.103 1.768 1.00 0.00 C ATOM 153 CD ARG A 9 9.127 5.172 1.705 1.00 0.00 C ATOM 154 NE ARG A 9 8.236 5.617 0.593 1.00 0.00 N ATOM 155 CZ ARG A 9 7.078 4.941 0.323 1.00 0.00 C ATOM 156 NH1 ARG A 9 6.725 3.860 1.077 1.00 0.00 N ATOM 157 NH2 ARG A 9 6.276 5.352 -0.699 1.00 0.00 N ATOM 0 H ARG A 9 13.258 4.949 4.269 1.00 0.00 H new ATOM 0 HA ARG A 9 12.759 4.958 1.514 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.010 4.714 3.254 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.227 6.396 3.694 1.00 0.00 H new ATOM 0 HG2 ARG A 9 9.991 7.124 1.944 1.00 0.00 H new ATOM 0 HG3 ARG A 9 10.844 6.099 0.807 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.453 4.145 1.541 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.587 5.187 2.652 1.00 0.00 H new ATOM 0 HE ARG A 9 8.492 6.429 0.032 1.00 0.00 H new ATOM 0 HH11 ARG A 9 7.325 3.555 1.843 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.861 3.357 0.874 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.540 6.162 -1.260 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.412 4.850 -0.903 1.00 0.00 H new ATOM 171 N ASN A 10 13.629 7.800 3.006 1.00 0.00 N ATOM 172 CA ASN A 10 14.074 9.152 2.774 1.00 0.00 C ATOM 173 C ASN A 10 15.224 9.096 1.805 1.00 0.00 C ATOM 174 O ASN A 10 15.366 9.969 0.950 1.00 0.00 O ATOM 175 CB ASN A 10 14.537 9.859 4.066 1.00 0.00 C ATOM 176 CG ASN A 10 13.363 10.143 5.001 1.00 0.00 C ATOM 177 OD1 ASN A 10 12.273 10.492 4.549 1.00 0.00 O ATOM 178 ND2 ASN A 10 13.587 9.975 6.340 1.00 0.00 N ATOM 0 H ASN A 10 13.697 7.493 3.976 1.00 0.00 H new ATOM 0 HA ASN A 10 13.235 9.726 2.381 1.00 0.00 H new ATOM 0 HB2 ASN A 10 15.270 9.237 4.580 1.00 0.00 H new ATOM 0 HB3 ASN A 10 15.035 10.794 3.811 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.507 9.684 6.671 1.00 0.00 H new ATOM 184 N PHE A 11 16.093 8.064 1.938 1.00 0.00 N ATOM 185 CA PHE A 11 17.200 7.920 1.025 1.00 0.00 C ATOM 186 C PHE A 11 16.628 7.511 -0.306 1.00 0.00 C ATOM 187 O PHE A 11 16.780 8.218 -1.301 1.00 0.00 O ATOM 188 CB PHE A 11 18.217 6.843 1.468 1.00 0.00 C ATOM 189 CG PHE A 11 19.209 7.350 2.461 1.00 0.00 C ATOM 190 CD1 PHE A 11 19.235 6.860 3.750 1.00 0.00 C ATOM 191 CD2 PHE A 11 20.115 8.321 2.097 1.00 0.00 C ATOM 192 CE1 PHE A 11 20.152 7.338 4.657 1.00 0.00 C ATOM 193 CE2 PHE A 11 21.029 8.798 3.002 1.00 0.00 C ATOM 194 CZ PHE A 11 21.049 8.306 4.284 1.00 0.00 C ATOM 0 H PHE A 11 16.033 7.345 2.659 1.00 0.00 H new ATOM 0 HA PHE A 11 17.735 8.869 0.986 1.00 0.00 H new ATOM 0 HB2 PHE A 11 17.679 5.999 1.899 1.00 0.00 H new ATOM 0 HB3 PHE A 11 18.747 6.469 0.592 1.00 0.00 H new ATOM 0 HD1 PHE A 11 18.532 6.097 4.049 1.00 0.00 H new ATOM 0 HD2 PHE A 11 20.106 8.711 1.090 1.00 0.00 H new ATOM 0 HE1 PHE A 11 20.166 6.950 5.665 1.00 0.00 H new ATOM 0 HE2 PHE A 11 21.734 9.561 2.706 1.00 0.00 H new ATOM 0 HZ PHE A 11 21.769 8.680 4.996 1.00 0.00 H new ATOM 204 N ILE A 12 15.941 6.346 -0.328 1.00 0.00 N ATOM 205 CA ILE A 12 15.320 5.846 -1.518 1.00 0.00 C ATOM 206 C ILE A 12 14.819 4.470 -1.200 1.00 0.00 C ATOM 207 O ILE A 12 15.522 3.656 -0.602 1.00 0.00 O ATOM 208 CB ILE A 12 16.229 5.757 -2.712 1.00 0.00 C ATOM 209 CG1 ILE A 12 15.477 5.151 -3.902 1.00 0.00 C ATOM 210 CG2 ILE A 12 17.486 4.940 -2.345 1.00 0.00 C ATOM 211 CD1 ILE A 12 16.218 5.364 -5.209 1.00 0.00 C ATOM 0 H ILE A 12 15.817 5.748 0.489 1.00 0.00 H new ATOM 0 HA ILE A 12 14.534 6.548 -1.796 1.00 0.00 H new ATOM 0 HB ILE A 12 16.553 6.755 -3.007 1.00 0.00 H new ATOM 0 HG12 ILE A 12 15.335 4.083 -3.736 1.00 0.00 H new ATOM 0 HG13 ILE A 12 14.485 5.598 -3.970 1.00 0.00 H new ATOM 0 HG21 ILE A 12 18.144 4.876 -3.211 1.00 0.00 H new ATOM 0 HG22 ILE A 12 18.012 5.430 -1.525 1.00 0.00 H new ATOM 0 HG23 ILE A 12 17.191 3.936 -2.039 1.00 0.00 H new ATOM 0 HD11 ILE A 12 15.650 4.919 -6.026 1.00 0.00 H new ATOM 0 HD12 ILE A 12 16.337 6.432 -5.390 1.00 0.00 H new ATOM 0 HD13 ILE A 12 17.200 4.894 -5.151 1.00 0.00 H new ATOM 223 N LEU A 13 13.566 4.184 -1.596 1.00 0.00 N ATOM 224 CA LEU A 13 13.003 2.888 -1.347 1.00 0.00 C ATOM 225 C LEU A 13 12.442 2.409 -2.649 1.00 0.00 C ATOM 226 O LEU A 13 11.589 3.062 -3.249 1.00 0.00 O ATOM 227 CB LEU A 13 11.867 2.906 -0.304 1.00 0.00 C ATOM 228 CG LEU A 13 11.303 1.508 -0.008 1.00 0.00 C ATOM 229 CD1 LEU A 13 12.386 0.585 0.574 1.00 0.00 C ATOM 230 CD2 LEU A 13 10.083 1.589 0.920 1.00 0.00 C ATOM 0 H LEU A 13 12.949 4.836 -2.081 1.00 0.00 H new ATOM 0 HA LEU A 13 13.784 2.241 -0.948 1.00 0.00 H new ATOM 0 HB2 LEU A 13 12.238 3.346 0.622 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.062 3.548 -0.662 1.00 0.00 H new ATOM 0 HG LEU A 13 10.972 1.075 -0.952 1.00 0.00 H new ATOM 0 HD11 LEU A 13 11.958 -0.397 0.774 1.00 0.00 H new ATOM 0 HD12 LEU A 13 13.203 0.486 -0.141 1.00 0.00 H new ATOM 0 HD13 LEU A 13 12.766 1.011 1.503 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.705 0.585 1.112 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.373 2.054 1.862 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.304 2.185 0.445 1.00 0.00 H new