USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 103 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 5 HIS : no HD1:sc= -0.113 X(o=-0.11,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 176:sc= 1.33 USER MOD Single : A 14 ASN : amide:sc= 1.19 K(o=1.2,f=-0.044) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 3 12.450 -1.914 1.831 1.00 0.00 N ATOM 47 CA LEU A 3 11.851 -0.776 2.493 1.00 0.00 C ATOM 48 C LEU A 3 10.846 -0.105 1.576 1.00 0.00 C ATOM 49 O LEU A 3 9.670 0.009 1.901 1.00 0.00 O ATOM 50 CB LEU A 3 12.930 0.227 2.905 1.00 0.00 C ATOM 51 CG LEU A 3 12.412 1.559 3.453 1.00 0.00 C ATOM 52 CD1 LEU A 3 11.488 1.331 4.637 1.00 0.00 C ATOM 53 CD2 LEU A 3 13.573 2.460 3.847 1.00 0.00 C ATOM 0 HA LEU A 3 11.336 -1.127 3.387 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.563 -0.236 3.662 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.563 0.430 2.041 1.00 0.00 H new ATOM 0 HG LEU A 3 11.842 2.054 2.667 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.132 2.291 5.011 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.638 0.725 4.324 1.00 0.00 H new ATOM 0 HD13 LEU A 3 12.031 0.813 5.428 1.00 0.00 H new ATOM 0 HD21 LEU A 3 13.187 3.403 4.235 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.170 1.969 4.616 1.00 0.00 H new ATOM 0 HD23 LEU A 3 14.195 2.655 2.973 1.00 0.00 H new ATOM 65 N ILE A 4 11.309 0.282 0.402 1.00 0.00 N ATOM 66 CA ILE A 4 10.510 1.098 -0.500 1.00 0.00 C ATOM 67 C ILE A 4 9.363 0.294 -1.095 1.00 0.00 C ATOM 68 O ILE A 4 8.276 0.818 -1.337 1.00 0.00 O ATOM 69 CB ILE A 4 11.390 1.705 -1.607 1.00 0.00 C ATOM 70 CG1 ILE A 4 12.329 2.749 -0.991 1.00 0.00 C ATOM 71 CG2 ILE A 4 10.549 2.316 -2.721 1.00 0.00 C ATOM 72 CD1 ILE A 4 11.615 3.944 -0.390 1.00 0.00 C ATOM 0 H ILE A 4 12.236 0.045 0.048 1.00 0.00 H new ATOM 0 HA ILE A 4 10.078 1.915 0.077 1.00 0.00 H new ATOM 0 HB ILE A 4 11.982 0.909 -2.059 1.00 0.00 H new ATOM 0 HG12 ILE A 4 12.929 2.271 -0.217 1.00 0.00 H new ATOM 0 HG13 ILE A 4 13.019 3.100 -1.759 1.00 0.00 H new ATOM 0 HG21 ILE A 4 11.205 2.735 -3.484 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.920 1.545 -3.166 1.00 0.00 H new ATOM 0 HG23 ILE A 4 9.920 3.106 -2.311 1.00 0.00 H new ATOM 0 HD11 ILE A 4 12.349 4.635 0.025 1.00 0.00 H new ATOM 0 HD12 ILE A 4 11.037 4.449 -1.164 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.946 3.608 0.402 1.00 0.00 H new ATOM 84 N HIS A 5 9.592 -0.994 -1.271 1.00 0.00 N ATOM 85 CA HIS A 5 8.577 -1.872 -1.840 1.00 0.00 C ATOM 86 C HIS A 5 7.550 -2.223 -0.777 1.00 0.00 C ATOM 87 O HIS A 5 6.433 -2.644 -1.076 1.00 0.00 O ATOM 88 CB HIS A 5 9.213 -3.135 -2.412 1.00 0.00 C ATOM 89 CG HIS A 5 10.216 -2.850 -3.482 1.00 0.00 C ATOM 90 ND1 HIS A 5 9.994 -3.083 -4.818 1.00 0.00 N ATOM 91 CD2 HIS A 5 11.454 -2.323 -3.394 1.00 0.00 C ATOM 92 CE1 HIS A 5 11.053 -2.709 -5.508 1.00 0.00 C ATOM 93 NE2 HIS A 5 11.956 -2.246 -4.666 1.00 0.00 N ATOM 0 H HIS A 5 10.468 -1.458 -1.030 1.00 0.00 H new ATOM 0 HA HIS A 5 8.078 -1.350 -2.657 1.00 0.00 H new ATOM 0 HB2 HIS A 5 9.696 -3.689 -1.607 1.00 0.00 H new ATOM 0 HB3 HIS A 5 8.431 -3.778 -2.816 1.00 0.00 H new ATOM 0 HD2 HIS A 5 11.957 -2.018 -2.488 1.00 0.00 H new ATOM 0 HE1 HIS A 5 11.162 -2.771 -6.581 1.00 0.00 H new ATOM 0 HE2 HIS A 5 12.877 -1.889 -4.920 1.00 0.00 H new ATOM 102 N ALA A 6 7.940 -2.024 0.470 1.00 0.00 N ATOM 103 CA ALA A 6 7.047 -2.208 1.593 1.00 0.00 C ATOM 104 C ALA A 6 6.274 -0.925 1.811 1.00 0.00 C ATOM 105 O ALA A 6 5.105 -0.935 2.187 1.00 0.00 O ATOM 106 CB ALA A 6 7.844 -2.566 2.830 1.00 0.00 C ATOM 0 H ALA A 6 8.882 -1.731 0.729 1.00 0.00 H new ATOM 0 HA ALA A 6 6.350 -3.021 1.390 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.166 -2.703 3.672 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.395 -3.490 2.653 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.545 -1.763 3.056 1.00 0.00 H new ATOM 112 N VAL A 7 6.962 0.180 1.561 1.00 0.00 N ATOM 113 CA VAL A 7 6.374 1.501 1.613 1.00 0.00 C ATOM 114 C VAL A 7 5.245 1.638 0.606 1.00 0.00 C ATOM 115 O VAL A 7 4.117 1.958 0.962 1.00 0.00 O ATOM 116 CB VAL A 7 7.438 2.583 1.333 1.00 0.00 C ATOM 117 CG1 VAL A 7 6.802 3.907 0.934 1.00 0.00 C ATOM 118 CG2 VAL A 7 8.329 2.764 2.543 1.00 0.00 C ATOM 0 H VAL A 7 7.952 0.179 1.315 1.00 0.00 H new ATOM 0 HA VAL A 7 5.972 1.640 2.617 1.00 0.00 H new ATOM 0 HB VAL A 7 8.045 2.246 0.492 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.583 4.644 0.745 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.208 3.768 0.031 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.159 4.259 1.740 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.076 3.530 2.334 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.725 3.070 3.397 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.829 1.823 2.771 1.00 0.00 H new ATOM 128 N ARG A 8 5.559 1.387 -0.652 1.00 0.00 N ATOM 129 CA ARG A 8 4.594 1.546 -1.723 1.00 0.00 C ATOM 130 C ARG A 8 3.444 0.563 -1.559 1.00 0.00 C ATOM 131 O ARG A 8 2.283 0.910 -1.763 1.00 0.00 O ATOM 132 CB ARG A 8 5.290 1.379 -3.066 1.00 0.00 C ATOM 133 CG ARG A 8 6.373 2.420 -3.295 1.00 0.00 C ATOM 134 CD ARG A 8 7.081 2.206 -4.621 1.00 0.00 C ATOM 135 NE ARG A 8 6.168 2.324 -5.756 1.00 0.00 N ATOM 136 CZ ARG A 8 6.448 1.907 -6.991 1.00 0.00 C ATOM 137 NH1 ARG A 8 7.617 1.340 -7.258 1.00 0.00 N ATOM 138 NH2 ARG A 8 5.559 2.070 -7.962 1.00 0.00 N ATOM 0 H ARG A 8 6.479 1.071 -0.957 1.00 0.00 H new ATOM 0 HA ARG A 8 4.169 2.549 -1.681 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.730 0.383 -3.122 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.552 1.446 -3.865 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.931 3.416 -3.274 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.099 2.376 -2.483 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.884 2.936 -4.725 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.544 1.219 -4.629 1.00 0.00 H new ATOM 0 HE ARG A 8 5.257 2.753 -5.593 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.307 1.221 -6.517 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.826 1.023 -8.205 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.662 2.514 -7.763 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.772 1.751 -8.907 1.00 0.00 H new ATOM 152 N GLY A 9 3.773 -0.648 -1.134 1.00 0.00 N ATOM 153 CA GLY A 9 2.753 -1.638 -0.848 1.00 0.00 C ATOM 154 C GLY A 9 2.008 -1.329 0.434 1.00 0.00 C ATOM 155 O GLY A 9 1.131 -2.082 0.852 1.00 0.00 O ATOM 0 H GLY A 9 4.731 -0.964 -0.981 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.046 -1.681 -1.677 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.214 -2.623 -0.771 1.00 0.00 H new ATOM 159 N TYR A 10 2.412 -0.255 1.094 1.00 0.00 N ATOM 160 CA TYR A 10 1.704 0.264 2.241 1.00 0.00 C ATOM 161 C TYR A 10 0.709 1.359 1.837 1.00 0.00 C ATOM 162 O TYR A 10 -0.490 1.237 2.080 1.00 0.00 O ATOM 163 CB TYR A 10 2.720 0.779 3.262 1.00 0.00 C ATOM 164 CG TYR A 10 2.202 1.841 4.190 1.00 0.00 C ATOM 165 CD1 TYR A 10 1.153 1.597 5.065 1.00 0.00 C ATOM 166 CD2 TYR A 10 2.790 3.093 4.192 1.00 0.00 C ATOM 167 CE1 TYR A 10 0.709 2.582 5.925 1.00 0.00 C ATOM 168 CE2 TYR A 10 2.351 4.084 5.043 1.00 0.00 C ATOM 169 CZ TYR A 10 1.309 3.825 5.909 1.00 0.00 C ATOM 170 OH TYR A 10 0.871 4.806 6.768 1.00 0.00 O ATOM 0 H TYR A 10 3.244 0.279 0.844 1.00 0.00 H new ATOM 0 HA TYR A 10 1.118 -0.537 2.693 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.073 -0.063 3.858 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.583 1.175 2.726 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.679 0.627 5.074 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.607 3.297 3.515 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.104 2.381 6.607 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.820 5.057 5.032 1.00 0.00 H new ATOM 0 HH TYR A 10 1.399 5.620 6.631 1.00 0.00 H new ATOM 180 N TRP A 11 1.199 2.432 1.212 1.00 0.00 N ATOM 181 CA TRP A 11 0.355 3.603 0.992 1.00 0.00 C ATOM 182 C TRP A 11 -0.578 3.454 -0.201 1.00 0.00 C ATOM 183 O TRP A 11 -1.639 4.063 -0.214 1.00 0.00 O ATOM 184 CB TRP A 11 1.166 4.903 0.887 1.00 0.00 C ATOM 185 CG TRP A 11 2.183 4.960 -0.212 1.00 0.00 C ATOM 186 CD1 TRP A 11 3.461 4.506 -0.161 1.00 0.00 C ATOM 187 CD2 TRP A 11 2.019 5.552 -1.507 1.00 0.00 C ATOM 188 NE1 TRP A 11 4.103 4.758 -1.346 1.00 0.00 N ATOM 189 CE2 TRP A 11 3.240 5.402 -2.190 1.00 0.00 C ATOM 190 CE3 TRP A 11 0.959 6.188 -2.156 1.00 0.00 C ATOM 191 CZ2 TRP A 11 3.429 5.865 -3.490 1.00 0.00 C ATOM 192 CZ3 TRP A 11 1.147 6.649 -3.445 1.00 0.00 C ATOM 193 CH2 TRP A 11 2.374 6.485 -4.100 1.00 0.00 C ATOM 0 H TRP A 11 2.152 2.513 0.858 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.270 3.671 1.882 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.470 5.731 0.753 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.677 5.066 1.836 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.908 4.016 0.691 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.067 4.506 -1.563 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.009 6.317 -1.659 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.374 5.739 -3.997 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.334 7.144 -3.956 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.489 6.856 -5.108 1.00 0.00 H new ATOM 204 N LEU A 12 -0.227 2.631 -1.184 1.00 0.00 N ATOM 205 CA LEU A 12 -1.101 2.437 -2.338 1.00 0.00 C ATOM 206 C LEU A 12 -2.330 1.661 -1.905 1.00 0.00 C ATOM 207 O LEU A 12 -3.404 1.755 -2.498 1.00 0.00 O ATOM 208 CB LEU A 12 -0.357 1.692 -3.444 1.00 0.00 C ATOM 209 CG LEU A 12 0.826 2.452 -4.039 1.00 0.00 C ATOM 210 CD1 LEU A 12 1.630 1.555 -4.966 1.00 0.00 C ATOM 211 CD2 LEU A 12 0.334 3.677 -4.785 1.00 0.00 C ATOM 0 H LEU A 12 0.641 2.096 -1.207 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.409 3.406 -2.731 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.001 0.742 -3.047 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.060 1.458 -4.243 1.00 0.00 H new ATOM 0 HG LEU A 12 1.477 2.772 -3.226 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.468 2.116 -5.379 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.007 0.699 -4.407 1.00 0.00 H new ATOM 0 HD13 LEU A 12 0.992 1.206 -5.778 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.185 4.213 -5.206 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.335 3.369 -5.589 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.202 4.331 -4.097 1.00 0.00 H new ATOM 223 N THR A 13 -2.137 0.913 -0.841 1.00 0.00 N ATOM 224 CA THR A 13 -3.154 0.088 -0.239 1.00 0.00 C ATOM 225 C THR A 13 -4.075 0.893 0.671 1.00 0.00 C ATOM 226 O THR A 13 -5.206 0.498 0.941 1.00 0.00 O ATOM 227 CB THR A 13 -2.428 -0.964 0.587 1.00 0.00 C ATOM 228 OG1 THR A 13 -1.053 -0.952 0.200 1.00 0.00 O ATOM 229 CG2 THR A 13 -2.986 -2.333 0.344 1.00 0.00 C ATOM 0 H THR A 13 -1.240 0.863 -0.358 1.00 0.00 H new ATOM 0 HA THR A 13 -3.777 -0.353 -1.017 1.00 0.00 H new ATOM 0 HB THR A 13 -2.551 -0.732 1.645 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.550 -1.581 0.759 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.444 -3.059 0.950 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.042 -2.349 0.616 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.879 -2.588 -0.710 1.00 0.00 H new ATOM 237 N ASN A 14 -3.562 2.004 1.170 1.00 0.00 N ATOM 238 CA ASN A 14 -4.304 2.833 2.112 1.00 0.00 C ATOM 239 C ASN A 14 -4.887 4.092 1.472 1.00 0.00 C ATOM 240 O ASN A 14 -5.973 4.529 1.850 1.00 0.00 O ATOM 241 CB ASN A 14 -3.416 3.219 3.282 1.00 0.00 C ATOM 242 CG ASN A 14 -3.279 2.111 4.308 1.00 0.00 C ATOM 243 OD1 ASN A 14 -4.074 2.013 5.241 1.00 0.00 O ATOM 244 ND2 ASN A 14 -2.268 1.272 4.152 1.00 0.00 N ATOM 0 H ASN A 14 -2.633 2.356 0.940 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.144 2.232 2.460 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.427 3.486 2.909 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.825 4.106 3.765 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.128 0.513 4.818 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.629 1.385 3.365 1.00 0.00 H new