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 5.623 4.372 -0.085 1.00 0.00 N ATOM 27 CA TRP A 3 4.673 4.234 1.063 1.00 0.00 C ATOM 28 C TRP A 3 5.291 3.888 2.446 1.00 0.00 C ATOM 29 O TRP A 3 4.831 4.419 3.458 1.00 0.00 O ATOM 30 CB TRP A 3 3.484 3.293 0.712 1.00 0.00 C ATOM 31 CG TRP A 3 2.662 3.647 -0.542 1.00 0.00 C ATOM 32 CD1 TRP A 3 2.487 2.807 -1.664 1.00 0.00 C ATOM 33 CD2 TRP A 3 1.973 4.811 -0.845 1.00 0.00 C ATOM 34 NE1 TRP A 3 1.694 3.412 -2.655 1.00 0.00 N ATOM 35 CE2 TRP A 3 1.391 4.656 -2.130 1.00 0.00 C ATOM 36 CE3 TRP A 3 1.826 6.029 -0.137 1.00 0.00 C ATOM 37 CZ2 TRP A 3 0.656 5.718 -2.709 1.00 0.00 C ATOM 38 CZ3 TRP A 3 1.097 7.062 -0.726 1.00 0.00 C ATOM 39 CH2 TRP A 3 0.520 6.909 -1.992 1.00 0.00 C ATOM 0 HA TRP A 3 4.302 5.249 1.205 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.876 2.284 0.587 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.807 3.269 1.566 1.00 0.00 H new ATOM 0 HD1 TRP A 3 2.912 1.818 -1.750 1.00 0.00 H new ATOM 0 HE1 TRP A 3 1.408 3.024 -3.554 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.270 6.155 0.840 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 0.209 5.610 -3.686 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.976 7.995 -0.196 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -0.040 7.726 -2.422 1.00 0.00 H new ATOM 50 N GLY A 4 6.284 2.991 2.503 1.00 0.00 N ATOM 51 CA GLY A 4 6.957 2.585 3.770 1.00 0.00 C ATOM 52 C GLY A 4 6.058 2.007 4.891 1.00 0.00 C ATOM 53 O GLY A 4 5.998 2.579 5.982 1.00 0.00 O ATOM 0 H GLY A 4 6.653 2.519 1.678 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.716 1.841 3.527 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.479 3.454 4.169 1.00 0.00 H new ATOM 68 N SER A 6 4.454 -2.130 6.311 1.00 0.00 N ATOM 69 CA SER A 6 4.435 -3.611 6.174 1.00 0.00 C ATOM 70 C SER A 6 2.999 -4.159 5.917 1.00 0.00 C ATOM 71 O SER A 6 2.119 -4.031 6.775 1.00 0.00 O ATOM 72 CB SER A 6 5.069 -4.221 7.446 1.00 0.00 C ATOM 73 OG SER A 6 5.210 -5.632 7.320 1.00 0.00 O ATOM 0 HA SER A 6 5.017 -3.902 5.300 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.045 -3.769 7.623 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.449 -3.990 8.312 1.00 0.00 H new ATOM 0 HG SER A 6 5.615 -5.994 8.136 1.00 0.00 H new ATOM 79 N GLY A 7 2.778 -4.765 4.734 1.00 0.00 N ATOM 80 CA GLY A 7 1.457 -5.329 4.359 1.00 0.00 C ATOM 81 C GLY A 7 0.530 -4.318 3.655 1.00 0.00 C ATOM 82 O GLY A 7 0.341 -4.385 2.437 1.00 0.00 O ATOM 0 H GLY A 7 3.495 -4.879 4.018 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.610 -6.186 3.703 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.962 -5.699 5.257 1.00 0.00 H new ATOM 86 N LYS A 8 -0.044 -3.395 4.444 1.00 0.00 N ATOM 87 CA LYS A 8 -0.955 -2.337 3.947 1.00 0.00 C ATOM 88 C LYS A 8 -0.100 -1.110 3.502 1.00 0.00 C ATOM 89 O LYS A 8 0.175 -0.200 4.291 1.00 0.00 O ATOM 90 CB LYS A 8 -1.944 -2.023 5.106 1.00 0.00 C ATOM 91 CG LYS A 8 -3.096 -1.056 4.736 1.00 0.00 C ATOM 92 CD LYS A 8 -3.586 -0.162 5.894 1.00 0.00 C ATOM 93 CE LYS A 8 -2.593 0.956 6.283 1.00 0.00 C ATOM 94 NZ LYS A 8 -3.155 1.841 7.323 1.00 0.00 N ATOM 0 H LYS A 8 0.109 -3.357 5.452 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.534 -2.638 3.074 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.375 -2.959 5.460 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.383 -1.596 5.937 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.767 -0.417 3.917 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.938 -1.641 4.366 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.537 0.291 5.613 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.776 -0.786 6.767 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.666 0.511 6.644 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.341 1.544 5.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.463 2.580 7.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.026 2.284 6.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.372 1.283 8.174 1.00 0.00 H new ATOM 108 N LEU A 9 0.297 -1.105 2.220 1.00 0.00 N ATOM 109 CA LEU A 9 1.140 -0.030 1.622 1.00 0.00 C ATOM 110 C LEU A 9 0.326 1.239 1.213 1.00 0.00 C ATOM 111 O LEU A 9 -0.043 1.412 0.047 1.00 0.00 O ATOM 112 CB LEU A 9 1.936 -0.638 0.423 1.00 0.00 C ATOM 113 CG LEU A 9 3.170 -1.512 0.782 1.00 0.00 C ATOM 114 CD1 LEU A 9 3.536 -2.458 -0.376 1.00 0.00 C ATOM 115 CD2 LEU A 9 4.396 -0.651 1.149 1.00 0.00 C ATOM 0 H LEU A 9 0.048 -1.841 1.559 1.00 0.00 H new ATOM 0 HA LEU A 9 1.836 0.329 2.380 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.250 -1.243 -0.170 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.271 0.180 -0.214 1.00 0.00 H new ATOM 0 HG LEU A 9 2.891 -2.104 1.654 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.403 -3.057 -0.096 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.693 -3.116 -0.588 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.771 -1.872 -1.264 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.237 -1.300 1.393 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.661 -0.017 0.303 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.158 -0.027 2.010 1.00 0.00 H new ATOM 127 N ILE A 10 0.060 2.128 2.191 1.00 0.00 N ATOM 128 CA ILE A 10 -0.679 3.404 1.973 1.00 0.00 C ATOM 129 C ILE A 10 -0.393 4.369 3.173 1.00 0.00 C ATOM 130 O ILE A 10 -1.232 4.550 4.061 1.00 0.00 O ATOM 131 CB ILE A 10 -2.197 3.206 1.583 1.00 0.00 C ATOM 132 CG1 ILE A 10 -2.916 4.499 1.111 1.00 0.00 C ATOM 133 CG2 ILE A 10 -3.062 2.494 2.649 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.345 5.106 -0.178 1.00 0.00 C ATOM 0 H ILE A 10 0.349 1.988 3.159 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.299 3.895 1.077 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.114 2.534 0.729 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.972 4.278 0.957 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.858 5.243 1.905 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.086 2.406 2.287 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.658 1.500 2.840 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.052 3.073 3.572 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.905 6.005 -0.436 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.297 5.362 -0.026 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.428 4.382 -0.989 1.00 0.00 H new ATOM 146 N GLU A 11 0.811 4.980 3.203 1.00 0.00 N ATOM 147 CA GLU A 11 1.216 5.948 4.259 1.00 0.00 C ATOM 148 C GLU A 11 1.995 7.087 3.511 1.00 0.00 C ATOM 149 O GLU A 11 3.190 6.908 3.237 1.00 0.00 O ATOM 150 CB GLU A 11 2.091 5.320 5.382 1.00 0.00 C ATOM 151 CG GLU A 11 1.432 4.287 6.334 1.00 0.00 C ATOM 152 CD GLU A 11 1.530 2.789 5.975 1.00 0.00 C ATOM 153 OE1 GLU A 11 0.513 2.094 6.016 1.00 0.00 O ATOM 0 H GLU A 11 1.532 4.820 2.500 1.00 0.00 H new ATOM 0 HA GLU A 11 0.333 6.317 4.780 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.946 4.838 4.908 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.483 6.133 5.993 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.870 4.420 7.323 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.375 4.540 6.417 1.00 0.00 H new ATOM 160 N THR A 12 1.374 8.246 3.162 1.00 0.00 N ATOM 161 CA THR A 12 2.086 9.366 2.439 1.00 0.00 C ATOM 162 C THR A 12 3.375 9.920 3.141 1.00 0.00 C ATOM 163 O THR A 12 4.361 10.187 2.448 1.00 0.00 O ATOM 164 CB THR A 12 1.101 10.515 2.034 1.00 0.00 C ATOM 165 OG1 THR A 12 -0.024 9.977 1.344 1.00 0.00 O ATOM 166 CG2 THR A 12 1.688 11.615 1.111 1.00 0.00 C ATOM 0 H THR A 12 0.393 8.440 3.361 1.00 0.00 H new ATOM 0 HA THR A 12 2.464 8.896 1.531 1.00 0.00 H new ATOM 0 HB THR A 12 0.848 10.981 2.986 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.634 10.703 1.097 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.920 12.357 0.895 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.529 12.097 1.609 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.029 11.164 0.179 1.00 0.00 H new