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= 0.264 USER MOD ----------------------------------------------------------------- ATOM 26 N TRP A 3 5.247 5.482 0.337 1.00 0.00 N ATOM 27 CA TRP A 3 4.348 4.399 0.826 1.00 0.00 C ATOM 28 C TRP A 3 5.126 3.114 1.246 1.00 0.00 C ATOM 29 O TRP A 3 4.975 2.041 0.654 1.00 0.00 O ATOM 30 CB TRP A 3 3.234 4.124 -0.238 1.00 0.00 C ATOM 31 CG TRP A 3 2.545 5.351 -0.868 1.00 0.00 C ATOM 32 CD1 TRP A 3 1.557 6.152 -0.274 1.00 0.00 C ATOM 33 CD2 TRP A 3 2.949 6.043 -1.999 1.00 0.00 C ATOM 34 NE1 TRP A 3 1.288 7.305 -1.033 1.00 0.00 N ATOM 35 CE2 TRP A 3 2.180 7.229 -2.087 1.00 0.00 C ATOM 36 CE3 TRP A 3 4.043 5.831 -2.875 1.00 0.00 C ATOM 37 CZ2 TRP A 3 2.484 8.202 -3.070 1.00 0.00 C ATOM 38 CZ3 TRP A 3 4.316 6.795 -3.847 1.00 0.00 C ATOM 39 CH2 TRP A 3 3.545 7.960 -3.947 1.00 0.00 C ATOM 0 HA TRP A 3 3.864 4.737 1.742 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.673 3.533 -1.042 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.466 3.507 0.228 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.062 5.911 0.655 1.00 0.00 H new ATOM 0 HE1 TRP A 3 0.595 8.030 -0.849 1.00 0.00 H new ATOM 0 HE3 TRP A 3 4.652 4.943 -2.792 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 1.908 9.113 -3.141 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 5.135 6.640 -4.533 1.00 0.00 H new ATOM 0 HH2 TRP A 3 3.774 8.684 -4.715 1.00 0.00 H new ATOM 50 N GLY A 4 5.946 3.239 2.302 1.00 0.00 N ATOM 51 CA GLY A 4 6.745 2.121 2.855 1.00 0.00 C ATOM 52 C GLY A 4 6.175 1.662 4.209 1.00 0.00 C ATOM 53 O GLY A 4 6.670 2.080 5.259 1.00 0.00 O ATOM 0 H GLY A 4 6.077 4.119 2.801 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.746 1.287 2.154 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.782 2.435 2.979 1.00 0.00 H new ATOM 68 N SER A 6 4.523 -2.041 6.259 1.00 0.00 N ATOM 69 CA SER A 6 4.397 -3.525 6.226 1.00 0.00 C ATOM 70 C SER A 6 2.934 -4.039 6.049 1.00 0.00 C ATOM 71 O SER A 6 2.057 -3.730 6.864 1.00 0.00 O ATOM 72 CB SER A 6 5.043 -4.084 7.515 1.00 0.00 C ATOM 73 OG SER A 6 5.119 -5.506 7.476 1.00 0.00 O ATOM 0 HA SER A 6 4.916 -3.890 5.340 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.043 -3.667 7.635 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.461 -3.772 8.382 1.00 0.00 H new ATOM 0 HG SER A 6 5.533 -5.834 8.302 1.00 0.00 H new ATOM 79 N GLY A 7 2.693 -4.822 4.980 1.00 0.00 N ATOM 80 CA GLY A 7 1.355 -5.384 4.681 1.00 0.00 C ATOM 81 C GLY A 7 0.532 -4.510 3.716 1.00 0.00 C ATOM 82 O GLY A 7 0.460 -4.797 2.518 1.00 0.00 O ATOM 0 H GLY A 7 3.410 -5.083 4.303 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.474 -6.378 4.249 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.802 -5.505 5.613 1.00 0.00 H new ATOM 86 N LYS A 8 -0.090 -3.457 4.267 1.00 0.00 N ATOM 87 CA LYS A 8 -0.923 -2.500 3.508 1.00 0.00 C ATOM 88 C LYS A 8 -0.090 -1.199 3.322 1.00 0.00 C ATOM 89 O LYS A 8 0.012 -0.360 4.222 1.00 0.00 O ATOM 90 CB LYS A 8 -2.252 -2.329 4.294 1.00 0.00 C ATOM 91 CG LYS A 8 -3.343 -1.434 3.667 1.00 0.00 C ATOM 92 CD LYS A 8 -3.894 -1.873 2.292 1.00 0.00 C ATOM 93 CE LYS A 8 -3.180 -1.225 1.087 1.00 0.00 C ATOM 94 NZ LYS A 8 -3.832 -1.597 -0.184 1.00 0.00 N ATOM 0 H LYS A 8 -0.031 -3.240 5.262 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.194 -2.833 2.506 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.679 -3.319 4.451 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.011 -1.926 5.278 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.178 -1.375 4.365 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.940 -0.426 3.566 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.811 -2.957 2.209 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.956 -1.630 2.244 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.186 -0.141 1.198 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.136 -1.538 1.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.331 -1.147 -0.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.804 -2.630 -0.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.821 -1.276 -0.174 1.00 0.00 H new ATOM 108 N LEU A 9 0.493 -1.064 2.120 1.00 0.00 N ATOM 109 CA LEU A 9 1.350 0.092 1.733 1.00 0.00 C ATOM 110 C LEU A 9 0.483 1.341 1.365 1.00 0.00 C ATOM 111 O LEU A 9 0.128 1.544 0.198 1.00 0.00 O ATOM 112 CB LEU A 9 2.296 -0.312 0.553 1.00 0.00 C ATOM 113 CG LEU A 9 3.523 -1.228 0.840 1.00 0.00 C ATOM 114 CD1 LEU A 9 3.166 -2.698 1.145 1.00 0.00 C ATOM 115 CD2 LEU A 9 4.510 -1.209 -0.347 1.00 0.00 C ATOM 0 H LEU A 9 0.388 -1.754 1.376 1.00 0.00 H new ATOM 0 HA LEU A 9 1.966 0.368 2.589 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.686 -0.809 -0.201 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.671 0.608 0.104 1.00 0.00 H new ATOM 0 HG LEU A 9 3.975 -0.809 1.739 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.079 -3.263 1.332 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.525 -2.742 2.026 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.641 -3.129 0.293 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.359 -1.855 -0.125 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.006 -1.567 -1.245 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.863 -0.191 -0.511 1.00 0.00 H new ATOM 127 N ILE A 10 0.129 2.167 2.372 1.00 0.00 N ATOM 128 CA ILE A 10 -0.683 3.401 2.176 1.00 0.00 C ATOM 129 C ILE A 10 -0.416 4.386 3.361 1.00 0.00 C ATOM 130 O ILE A 10 -1.159 4.429 4.346 1.00 0.00 O ATOM 131 CB ILE A 10 -2.199 3.093 1.859 1.00 0.00 C ATOM 132 CG1 ILE A 10 -2.983 4.303 1.278 1.00 0.00 C ATOM 133 CG2 ILE A 10 -3.001 2.474 3.030 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.515 4.759 -0.113 1.00 0.00 C ATOM 0 H ILE A 10 0.394 2.004 3.343 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.362 3.918 1.272 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.116 2.331 1.084 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.040 4.042 1.224 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.896 5.141 1.969 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.030 2.299 2.714 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.546 1.528 3.323 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.993 3.158 3.878 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.117 5.607 -0.440 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.467 5.055 -0.065 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.629 3.939 -0.822 1.00 0.00 H new ATOM 146 N GLU A 11 0.668 5.175 3.262 1.00 0.00 N ATOM 147 CA GLU A 11 1.053 6.179 4.286 1.00 0.00 C ATOM 148 C GLU A 11 1.640 7.406 3.505 1.00 0.00 C ATOM 149 O GLU A 11 2.848 7.423 3.247 1.00 0.00 O ATOM 150 CB GLU A 11 1.979 5.612 5.407 1.00 0.00 C ATOM 151 CG GLU A 11 3.255 4.823 5.026 1.00 0.00 C ATOM 152 CD GLU A 11 3.050 3.320 4.750 1.00 0.00 C ATOM 153 OE1 GLU A 11 3.045 2.924 3.583 1.00 0.00 O ATOM 0 H GLU A 11 1.308 5.139 2.469 1.00 0.00 H new ATOM 0 HA GLU A 11 0.183 6.495 4.862 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.290 6.452 6.028 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.369 4.961 6.034 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.693 5.281 4.139 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.981 4.931 5.831 1.00 0.00 H new ATOM 160 N THR A 12 0.836 8.431 3.104 1.00 0.00 N ATOM 161 CA THR A 12 1.373 9.617 2.349 1.00 0.00 C ATOM 162 C THR A 12 1.949 10.697 3.343 1.00 0.00 C ATOM 163 O THR A 12 1.407 11.804 3.449 1.00 0.00 O ATOM 164 CB THR A 12 0.307 10.208 1.360 1.00 0.00 C ATOM 165 OG1 THR A 12 -0.367 9.179 0.640 1.00 0.00 O ATOM 166 CG2 THR A 12 0.894 11.169 0.298 1.00 0.00 C ATOM 0 H THR A 12 -0.168 8.468 3.283 1.00 0.00 H new ATOM 0 HA THR A 12 2.203 9.279 1.728 1.00 0.00 H new ATOM 0 HB THR A 12 -0.371 10.761 2.010 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.025 9.580 0.034 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.093 11.533 -0.345 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.372 12.013 0.796 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.631 10.639 -0.305 1.00 0.00 H new