USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 69 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 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N TRP A 3 6.528 2.352 0.268 1.00 0.00 N ATOM 27 CA TRP A 3 5.541 3.062 1.148 1.00 0.00 C ATOM 28 C TRP A 3 5.899 3.207 2.665 1.00 0.00 C ATOM 29 O TRP A 3 5.303 4.047 3.347 1.00 0.00 O ATOM 30 CB TRP A 3 4.148 2.383 1.009 1.00 0.00 C ATOM 31 CG TRP A 3 3.364 2.760 -0.251 1.00 0.00 C ATOM 32 CD1 TRP A 3 3.124 1.942 -1.373 1.00 0.00 C ATOM 33 CD2 TRP A 3 2.665 3.928 -0.488 1.00 0.00 C ATOM 34 NE1 TRP A 3 2.279 2.571 -2.308 1.00 0.00 N ATOM 35 CE2 TRP A 3 1.999 3.800 -1.731 1.00 0.00 C ATOM 36 CE3 TRP A 3 2.540 5.112 0.277 1.00 0.00 C ATOM 37 CZ2 TRP A 3 1.201 4.861 -2.220 1.00 0.00 C ATOM 38 CZ3 TRP A 3 1.745 6.145 -0.223 1.00 0.00 C ATOM 39 CH2 TRP A 3 1.092 6.024 -1.456 1.00 0.00 C ATOM 0 HA TRP A 3 5.552 4.088 0.780 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.285 1.302 1.023 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.548 2.639 1.882 1.00 0.00 H new ATOM 0 HD1 TRP A 3 3.538 0.953 -1.501 1.00 0.00 H new ATOM 0 HE1 TRP A 3 1.950 2.207 -3.202 1.00 0.00 H new ATOM 0 HE3 TRP A 3 3.047 5.214 1.225 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 0.687 4.773 -3.165 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.632 7.053 0.351 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.494 6.845 -1.822 1.00 0.00 H new ATOM 50 N GLY A 4 6.834 2.393 3.176 1.00 0.00 N ATOM 51 CA GLY A 4 7.265 2.412 4.593 1.00 0.00 C ATOM 52 C GLY A 4 6.787 1.161 5.355 1.00 0.00 C ATOM 53 O GLY A 4 7.565 0.231 5.579 1.00 0.00 O ATOM 0 H GLY A 4 7.321 1.693 2.616 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.352 2.473 4.641 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.874 3.305 5.080 1.00 0.00 H new ATOM 68 N SER A 6 4.924 -2.390 5.981 1.00 0.00 N ATOM 69 CA SER A 6 4.657 -3.647 5.227 1.00 0.00 C ATOM 70 C SER A 6 3.206 -4.161 5.473 1.00 0.00 C ATOM 71 O SER A 6 2.682 -4.083 6.591 1.00 0.00 O ATOM 72 CB SER A 6 5.721 -4.689 5.641 1.00 0.00 C ATOM 73 OG SER A 6 5.629 -5.856 4.831 1.00 0.00 O ATOM 0 HA SER A 6 4.730 -3.463 4.155 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.717 -4.255 5.549 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.586 -4.957 6.689 1.00 0.00 H new ATOM 0 HG SER A 6 6.312 -6.502 5.109 1.00 0.00 H new ATOM 79 N GLY A 7 2.571 -4.697 4.415 1.00 0.00 N ATOM 80 CA GLY A 7 1.172 -5.197 4.492 1.00 0.00 C ATOM 81 C GLY A 7 0.199 -4.146 3.929 1.00 0.00 C ATOM 82 O GLY A 7 -0.317 -4.308 2.819 1.00 0.00 O ATOM 0 H GLY A 7 2.998 -4.798 3.494 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.079 -6.127 3.930 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.915 -5.423 5.527 1.00 0.00 H new ATOM 86 N LYS A 8 -0.043 -3.071 4.707 1.00 0.00 N ATOM 87 CA LYS A 8 -0.910 -1.943 4.297 1.00 0.00 C ATOM 88 C LYS A 8 0.010 -0.938 3.543 1.00 0.00 C ATOM 89 O LYS A 8 0.635 -0.055 4.143 1.00 0.00 O ATOM 90 CB LYS A 8 -1.574 -1.351 5.567 1.00 0.00 C ATOM 91 CG LYS A 8 -2.645 -0.274 5.278 1.00 0.00 C ATOM 92 CD LYS A 8 -3.206 0.399 6.546 1.00 0.00 C ATOM 93 CE LYS A 8 -2.276 1.472 7.145 1.00 0.00 C ATOM 94 NZ LYS A 8 -2.872 2.091 8.345 1.00 0.00 N ATOM 0 H LYS A 8 0.357 -2.959 5.639 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.724 -2.232 3.632 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.033 -2.161 6.135 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.800 -0.917 6.200 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.213 0.491 4.632 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.467 -0.730 4.726 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.167 0.856 6.309 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.394 -0.366 7.299 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.318 1.022 7.404 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.076 2.241 6.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.222 2.809 8.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.775 2.541 8.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.040 1.360 9.066 1.00 0.00 H new ATOM 108 N LEU A 9 0.076 -1.106 2.214 1.00 0.00 N ATOM 109 CA LEU A 9 0.923 -0.260 1.323 1.00 0.00 C ATOM 110 C LEU A 9 0.206 1.057 0.872 1.00 0.00 C ATOM 111 O LEU A 9 -0.064 1.288 -0.311 1.00 0.00 O ATOM 112 CB LEU A 9 1.432 -1.144 0.143 1.00 0.00 C ATOM 113 CG LEU A 9 2.480 -2.252 0.471 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.673 -3.181 -0.742 1.00 0.00 C ATOM 115 CD2 LEU A 9 3.845 -1.685 0.909 1.00 0.00 C ATOM 0 H LEU A 9 -0.449 -1.825 1.717 1.00 0.00 H new ATOM 0 HA LEU A 9 1.789 0.102 1.877 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.567 -1.624 -0.314 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.865 -0.484 -0.609 1.00 0.00 H new ATOM 0 HG LEU A 9 2.079 -2.813 1.315 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.407 -3.949 -0.499 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.723 -3.653 -0.993 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.026 -2.599 -1.594 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.529 -2.507 1.122 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.257 -1.069 0.110 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.716 -1.078 1.805 1.00 0.00 H new ATOM 127 N ILE A 10 -0.073 1.924 1.862 1.00 0.00 N ATOM 128 CA ILE A 10 -0.734 3.247 1.692 1.00 0.00 C ATOM 129 C ILE A 10 -0.539 3.989 3.056 1.00 0.00 C ATOM 130 O ILE A 10 -1.485 4.126 3.840 1.00 0.00 O ATOM 131 CB ILE A 10 -2.214 3.165 1.145 1.00 0.00 C ATOM 132 CG1 ILE A 10 -2.905 4.540 0.923 1.00 0.00 C ATOM 133 CG2 ILE A 10 -3.168 2.245 1.954 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.146 5.507 0.006 1.00 0.00 C ATOM 0 H ILE A 10 0.159 1.725 2.835 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.274 3.829 0.893 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.050 2.703 0.171 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.896 4.368 0.503 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.048 5.019 1.892 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.158 2.257 1.498 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.780 1.226 1.952 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.237 2.605 2.981 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.707 6.437 -0.087 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.164 5.717 0.431 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.026 5.056 -0.979 1.00 0.00 H new ATOM 146 N GLU A 11 0.698 4.462 3.339 1.00 0.00 N ATOM 147 CA GLU A 11 1.024 5.153 4.627 1.00 0.00 C ATOM 148 C GLU A 11 1.738 6.544 4.550 1.00 0.00 C ATOM 149 O GLU A 11 1.463 7.348 5.445 1.00 0.00 O ATOM 150 CB GLU A 11 1.782 4.187 5.588 1.00 0.00 C ATOM 151 CG GLU A 11 0.934 3.011 6.139 1.00 0.00 C ATOM 152 CD GLU A 11 1.720 2.087 7.083 1.00 0.00 C ATOM 153 OE1 GLU A 11 1.553 2.172 8.302 1.00 0.00 O ATOM 0 H GLU A 11 1.490 4.382 2.701 1.00 0.00 H new ATOM 0 HA GLU A 11 0.043 5.414 5.024 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.644 3.778 5.062 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.166 4.763 6.429 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.070 3.412 6.670 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.551 2.425 5.303 1.00 0.00 H new ATOM 160 N THR A 12 2.639 6.867 3.587 1.00 0.00 N ATOM 161 CA THR A 12 3.326 8.188 3.541 1.00 0.00 C ATOM 162 C THR A 12 3.489 8.578 2.039 1.00 0.00 C ATOM 163 O THR A 12 2.624 9.277 1.504 1.00 0.00 O ATOM 164 CB THR A 12 4.648 8.249 4.382 1.00 0.00 C ATOM 165 OG1 THR A 12 5.433 7.071 4.218 1.00 0.00 O ATOM 166 CG2 THR A 12 4.499 8.539 5.890 1.00 0.00 C ATOM 0 H THR A 12 2.907 6.234 2.833 1.00 0.00 H new ATOM 0 HA THR A 12 2.714 8.940 4.039 1.00 0.00 H new ATOM 0 HB THR A 12 5.149 9.121 3.962 1.00 0.00 H new ATOM 0 HG1 THR A 12 6.249 7.145 4.755 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.484 8.555 6.357 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.016 9.506 6.029 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.891 7.761 6.352 1.00 0.00 H new