USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 113 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 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 38 N PHE A 3 -8.781 4.176 3.222 1.00 0.00 N ATOM 39 CA PHE A 3 -7.542 4.741 2.661 1.00 0.00 C ATOM 40 C PHE A 3 -6.489 3.657 2.380 1.00 0.00 C ATOM 41 O PHE A 3 -5.560 3.878 1.594 1.00 0.00 O ATOM 42 CB PHE A 3 -6.951 5.822 3.596 1.00 0.00 C ATOM 43 CG PHE A 3 -6.736 5.379 5.025 1.00 0.00 C ATOM 44 CD1 PHE A 3 -5.552 4.767 5.404 1.00 0.00 C ATOM 45 CD2 PHE A 3 -7.718 5.579 5.982 1.00 0.00 C ATOM 46 CE1 PHE A 3 -5.351 4.360 6.709 1.00 0.00 C ATOM 47 CE2 PHE A 3 -7.524 5.175 7.289 1.00 0.00 C ATOM 48 CZ PHE A 3 -6.339 4.565 7.654 1.00 0.00 C ATOM 0 HA PHE A 3 -7.809 5.203 1.711 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -5.997 6.154 3.186 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.616 6.686 3.595 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -4.776 4.606 4.670 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -8.646 6.056 5.703 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -4.424 3.883 6.990 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -8.298 5.336 8.025 1.00 0.00 H new ATOM 0 HZ PHE A 3 -6.185 4.249 8.675 1.00 0.00 H new ATOM 58 N PHE A 4 -6.647 2.485 3.021 1.00 0.00 N ATOM 59 CA PHE A 4 -5.710 1.358 2.872 1.00 0.00 C ATOM 60 C PHE A 4 -5.575 0.903 1.408 1.00 0.00 C ATOM 61 O PHE A 4 -4.458 0.699 0.920 1.00 0.00 O ATOM 62 CB PHE A 4 -6.165 0.184 3.751 1.00 0.00 C ATOM 63 CG PHE A 4 -5.050 -0.746 4.155 1.00 0.00 C ATOM 64 CD1 PHE A 4 -4.720 -1.838 3.367 1.00 0.00 C ATOM 65 CD2 PHE A 4 -4.335 -0.525 5.320 1.00 0.00 C ATOM 66 CE1 PHE A 4 -3.698 -2.692 3.734 1.00 0.00 C ATOM 67 CE2 PHE A 4 -3.312 -1.376 5.694 1.00 0.00 C ATOM 68 CZ PHE A 4 -2.993 -2.461 4.899 1.00 0.00 C ATOM 0 H PHE A 4 -7.424 2.293 3.654 1.00 0.00 H new ATOM 0 HA PHE A 4 -4.727 1.701 3.195 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -6.639 0.579 4.650 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -6.924 -0.386 3.214 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.269 -2.023 2.455 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -4.579 0.322 5.944 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -3.451 -3.539 3.111 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.763 -1.194 6.606 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.194 -3.127 5.188 1.00 0.00 H new ATOM 78 N ALA A 5 -6.721 0.779 0.713 1.00 0.00 N ATOM 79 CA ALA A 5 -6.766 0.342 -0.694 1.00 0.00 C ATOM 80 C ALA A 5 -5.945 1.248 -1.621 1.00 0.00 C ATOM 81 O ALA A 5 -5.328 0.767 -2.575 1.00 0.00 O ATOM 82 CB ALA A 5 -8.207 0.275 -1.172 1.00 0.00 C ATOM 0 H ALA A 5 -7.639 0.978 1.110 1.00 0.00 H new ATOM 0 HA ALA A 5 -6.316 -0.650 -0.736 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -8.230 -0.049 -2.213 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -8.761 -0.435 -0.558 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -8.664 1.261 -1.088 1.00 0.00 H new ATOM 88 N GLU A 6 -5.950 2.555 -1.329 1.00 0.00 N ATOM 89 CA GLU A 6 -5.197 3.535 -2.122 1.00 0.00 C ATOM 90 C GLU A 6 -3.777 3.720 -1.569 1.00 0.00 C ATOM 91 O GLU A 6 -2.824 3.878 -2.338 1.00 0.00 O ATOM 92 CB GLU A 6 -5.938 4.889 -2.202 1.00 0.00 C ATOM 93 CG GLU A 6 -6.427 5.450 -0.867 1.00 0.00 C ATOM 94 CD GLU A 6 -7.117 6.793 -1.018 1.00 0.00 C ATOM 95 OE1 GLU A 6 -6.423 7.828 -0.944 1.00 0.00 O ATOM 96 OE2 GLU A 6 -8.352 6.807 -1.210 1.00 0.00 O1- ATOM 0 H GLU A 6 -6.468 2.959 -0.548 1.00 0.00 H new ATOM 0 HA GLU A 6 -5.117 3.142 -3.135 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -5.274 5.620 -2.662 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -6.796 4.776 -2.865 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.116 4.741 -0.409 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -5.580 5.555 -0.189 1.00 0.00 H new ATOM 103 N ASP A 7 -3.650 3.700 -0.229 1.00 0.00 N ATOM 104 CA ASP A 7 -2.350 3.852 0.444 1.00 0.00 C ATOM 105 C ASP A 7 -1.447 2.621 0.258 1.00 0.00 C ATOM 106 O ASP A 7 -0.218 2.752 0.234 1.00 0.00 O ATOM 107 CB ASP A 7 -2.548 4.127 1.936 1.00 0.00 C ATOM 108 CG ASP A 7 -2.901 5.576 2.216 1.00 0.00 C ATOM 109 OD1 ASP A 7 -1.984 6.424 2.201 1.00 0.00 O1- ATOM 110 OD2 ASP A 7 -4.094 5.864 2.449 1.00 0.00 O ATOM 0 H ASP A 7 -4.436 3.579 0.409 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.851 4.702 -0.022 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.339 3.483 2.319 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.637 3.867 2.474 1.00 0.00 H new ATOM 115 N VAL A 8 -2.065 1.431 0.110 1.00 0.00 N ATOM 116 CA VAL A 8 -1.324 0.166 -0.069 1.00 0.00 C ATOM 117 C VAL A 8 -0.485 0.160 -1.370 1.00 0.00 C ATOM 118 O VAL A 8 0.548 -0.511 -1.443 1.00 0.00 O ATOM 119 CB VAL A 8 -2.291 -1.068 -0.013 1.00 0.00 C ATOM 120 CG1 VAL A 8 -3.227 -1.139 -1.222 1.00 0.00 C ATOM 121 CG2 VAL A 8 -1.522 -2.378 0.152 1.00 0.00 C ATOM 0 H VAL A 8 -3.079 1.320 0.111 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.623 0.086 0.762 1.00 0.00 H new ATOM 0 HB VAL A 8 -2.915 -0.924 0.869 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.874 -2.012 -1.131 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.838 -0.237 -1.262 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -2.637 -1.218 -2.135 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -2.225 -3.211 0.187 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.844 -2.511 -0.691 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.948 -2.349 1.078 1.00 0.00 H new ATOM 131 N GLY A 9 -0.950 0.913 -2.379 1.00 0.00 N ATOM 132 CA GLY A 9 -0.255 1.000 -3.664 1.00 0.00 C ATOM 133 C GLY A 9 1.061 1.773 -3.604 1.00 0.00 C ATOM 134 O GLY A 9 1.850 1.724 -4.554 1.00 0.00 O ATOM 0 H GLY A 9 -1.804 1.468 -2.326 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.057 -0.008 -4.028 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.913 1.477 -4.390 1.00 0.00 H new ATOM 138 N SER A 10 1.295 2.482 -2.490 1.00 0.00 N ATOM 139 CA SER A 10 2.517 3.268 -2.311 1.00 0.00 C ATOM 140 C SER A 10 3.176 2.976 -0.958 1.00 0.00 C ATOM 141 O SER A 10 4.371 2.664 -0.906 1.00 0.00 O ATOM 142 CB SER A 10 2.209 4.766 -2.444 1.00 0.00 C ATOM 143 OG SER A 10 3.400 5.534 -2.499 1.00 0.00 O ATOM 0 H SER A 10 0.651 2.525 -1.700 1.00 0.00 H new ATOM 0 HA SER A 10 3.220 2.980 -3.093 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.620 4.940 -3.344 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.603 5.091 -1.599 1.00 0.00 H new ATOM 0 HG SER A 10 3.173 6.483 -2.585 1.00 0.00 H new ATOM 149 N ASN A 11 2.380 3.047 0.132 1.00 0.00 N ATOM 150 CA ASN A 11 2.882 2.811 1.499 1.00 0.00 C ATOM 151 C ASN A 11 3.521 1.421 1.631 1.00 0.00 C ATOM 152 O ASN A 11 4.669 1.305 2.081 1.00 0.00 O ATOM 153 CB ASN A 11 1.747 2.982 2.522 1.00 0.00 C ATOM 154 CG ASN A 11 2.250 3.370 3.901 1.00 0.00 C ATOM 155 OD1 ASN A 11 2.548 2.510 4.731 1.00 0.00 O ATOM 156 ND2 ASN A 11 2.343 4.670 4.153 1.00 0.00 N ATOM 0 H ASN A 11 1.385 3.267 0.088 1.00 0.00 H new ATOM 0 HA ASN A 11 3.655 3.551 1.704 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.055 3.744 2.165 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.186 2.050 2.594 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.672 4.991 5.064 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.085 5.348 3.436 1.00 0.00 H new ATOM 163 N LYS A 12 2.783 0.380 1.199 1.00 0.00 N ATOM 164 CA LYS A 12 3.267 -1.008 1.242 1.00 0.00 C ATOM 165 C LYS A 12 4.542 -1.144 0.396 1.00 0.00 C ATOM 166 O LYS A 12 5.582 -1.606 0.893 1.00 0.00 O ATOM 167 CB LYS A 12 2.171 -1.970 0.743 1.00 0.00 C ATOM 168 CG LYS A 12 2.261 -3.385 1.318 1.00 0.00 C ATOM 169 CD LYS A 12 1.591 -3.490 2.686 1.00 0.00 C ATOM 170 CE LYS A 12 1.718 -4.890 3.270 1.00 0.00 C ATOM 171 NZ LYS A 12 0.816 -5.866 2.594 1.00 0.00 N1+ ATOM 0 H LYS A 12 1.843 0.479 0.814 1.00 0.00 H new ATOM 0 HA LYS A 12 3.507 -1.272 2.272 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.196 -1.551 0.992 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.224 -2.029 -0.344 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.791 -4.087 0.629 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.308 -3.676 1.404 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.042 -2.769 3.368 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.537 -3.228 2.596 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.750 -5.228 3.178 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.486 -4.860 4.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.936 -6.805 3.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.172 -5.559 2.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.053 -5.915 1.583 1.00 0.00 H new ATOM 185 N GLY A 13 4.451 -0.679 -0.868 1.00 0.00 N ATOM 186 CA GLY A 13 5.578 -0.710 -1.798 1.00 0.00 C ATOM 187 C GLY A 13 6.771 0.085 -1.291 1.00 0.00 C ATOM 188 O GLY A 13 7.921 -0.262 -1.577 1.00 0.00 O ATOM 0 H GLY A 13 3.600 -0.277 -1.261 1.00 0.00 H new ATOM 0 HA2 GLY A 13 5.879 -1.744 -1.965 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.262 -0.310 -2.761 1.00 0.00 H new ATOM 192 N ALA A 14 6.485 1.160 -0.532 1.00 0.00 N ATOM 193 CA ALA A 14 7.528 2.004 0.055 1.00 0.00 C ATOM 194 C ALA A 14 8.149 1.336 1.289 1.00 0.00 C ATOM 195 O ALA A 14 9.380 1.303 1.427 1.00 0.00 O ATOM 196 CB ALA A 14 6.968 3.373 0.419 1.00 0.00 C ATOM 0 H ALA A 14 5.535 1.460 -0.314 1.00 0.00 H new ATOM 0 HA ALA A 14 8.312 2.135 -0.691 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.758 3.985 0.854 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.584 3.859 -0.478 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.161 3.255 1.142 1.00 0.00 H new ATOM 202 N ILE A 15 7.289 0.774 2.171 1.00 0.00 N ATOM 203 CA ILE A 15 7.764 0.103 3.397 1.00 0.00 C ATOM 204 C ILE A 15 8.467 -1.229 3.094 1.00 0.00 C ATOM 205 O ILE A 15 9.414 -1.595 3.796 1.00 0.00 O ATOM 206 CB ILE A 15 6.649 -0.119 4.469 1.00 0.00 C ATOM 207 CG1 ILE A 15 5.436 -0.879 3.909 1.00 0.00 C ATOM 208 CG2 ILE A 15 6.208 1.218 5.056 1.00 0.00 C ATOM 209 CD1 ILE A 15 4.961 -2.008 4.802 1.00 0.00 C ATOM 0 H ILE A 15 6.275 0.773 2.056 1.00 0.00 H new ATOM 0 HA ILE A 15 8.487 0.797 3.825 1.00 0.00 H new ATOM 0 HB ILE A 15 7.080 -0.738 5.256 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.616 -0.177 3.758 1.00 0.00 H new ATOM 0 HG13 ILE A 15 5.692 -1.285 2.930 1.00 0.00 H new ATOM 0 HG21 ILE A 15 5.431 1.049 5.802 1.00 0.00 H new ATOM 0 HG22 ILE A 15 7.061 1.708 5.525 1.00 0.00 H new ATOM 0 HG23 ILE A 15 5.817 1.853 4.261 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.103 -2.499 4.343 1.00 0.00 H new ATOM 0 HD12 ILE A 15 5.766 -2.732 4.933 1.00 0.00 H new ATOM 0 HD13 ILE A 15 4.673 -1.607 5.774 1.00 0.00 H new ATOM 221 N ILE A 16 8.004 -1.955 2.051 1.00 0.00 N ATOM 222 CA ILE A 16 8.645 -3.231 1.669 1.00 0.00 C ATOM 223 C ILE A 16 10.009 -2.969 1.007 1.00 0.00 C ATOM 224 O ILE A 16 11.000 -3.637 1.318 1.00 0.00 O ATOM 225 CB ILE A 16 7.758 -4.135 0.746 1.00 0.00 C ATOM 226 CG1 ILE A 16 7.329 -3.425 -0.550 1.00 0.00 C ATOM 227 CG2 ILE A 16 6.532 -4.629 1.502 1.00 0.00 C ATOM 228 CD1 ILE A 16 8.166 -3.801 -1.754 1.00 0.00 C ATOM 0 H ILE A 16 7.208 -1.687 1.472 1.00 0.00 H new ATOM 0 HA ILE A 16 8.783 -3.787 2.596 1.00 0.00 H new ATOM 0 HB ILE A 16 8.375 -4.985 0.456 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.285 -3.662 -0.756 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.387 -2.347 -0.400 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.928 -5.255 0.846 1.00 0.00 H new ATOM 0 HG22 ILE A 16 6.848 -5.210 2.368 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.941 -3.775 1.834 1.00 0.00 H new ATOM 0 HD11 ILE A 16 7.806 -3.262 -2.630 1.00 0.00 H new ATOM 0 HD12 ILE A 16 9.208 -3.538 -1.569 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.088 -4.874 -1.931 1.00 0.00 H new ATOM 240 N GLY A 17 10.029 -1.982 0.094 1.00 0.00 N ATOM 241 CA GLY A 17 11.252 -1.587 -0.602 1.00 0.00 C ATOM 242 C GLY A 17 12.235 -0.851 0.300 1.00 0.00 C ATOM 243 O GLY A 17 13.437 -1.128 0.267 1.00 0.00 O ATOM 0 H GLY A 17 9.205 -1.445 -0.175 1.00 0.00 H new ATOM 0 HA2 GLY A 17 11.735 -2.475 -1.010 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.993 -0.949 -1.447 1.00 0.00 H new ATOM 247 N LEU A 18 11.710 0.087 1.102 1.00 0.00 N ATOM 248 CA LEU A 18 12.532 0.876 2.021 1.00 0.00 C ATOM 249 C LEU A 18 12.067 0.688 3.464 1.00 0.00 C ATOM 250 O LEU A 18 12.879 0.214 4.287 1.00 0.00 O ATOM 251 CB LEU A 18 12.490 2.364 1.637 1.00 0.00 C ATOM 252 CG LEU A 18 13.151 2.724 0.299 1.00 0.00 C ATOM 253 CD1 LEU A 18 12.486 3.948 -0.310 1.00 0.00 C ATOM 254 CD2 LEU A 18 14.644 2.971 0.480 1.00 0.00 C ATOM 255 OXT LEU A 18 10.893 1.007 3.760 1.00 0.00 O1- ATOM 0 H LEU A 18 10.716 0.315 1.130 1.00 0.00 H new ATOM 0 HA LEU A 18 13.561 0.524 1.944 1.00 0.00 H new ATOM 0 HB2 LEU A 18 11.448 2.683 1.604 1.00 0.00 H new ATOM 0 HB3 LEU A 18 12.974 2.938 2.427 1.00 0.00 H new ATOM 0 HG LEU A 18 13.023 1.881 -0.380 1.00 0.00 H new ATOM 0 HD11 LEU A 18 12.967 4.189 -1.258 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.430 3.741 -0.481 1.00 0.00 H new ATOM 0 HD13 LEU A 18 12.584 4.793 0.372 1.00 0.00 H new ATOM 0 HD21 LEU A 18 15.090 3.224 -0.482 1.00 0.00 H new ATOM 0 HD22 LEU A 18 14.795 3.795 1.178 1.00 0.00 H new ATOM 0 HD23 LEU A 18 15.117 2.071 0.873 1.00 0.00 H new