USER MOD reduce.3.24.130724 H: found=0, std=0, add=48, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 47 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 1 TRP N :NH3+ -145:sc= 0.493 (180deg=-0.302) USER MOD Single : A 3 GLN : amide:sc= 0 K(o=0,f=-0.77) USER MOD Single : A 6 THR OG1 : rot 92:sc= 1.07 USER MOD ----------------------------------------------------------------- ATOM 7 N TRP A 1 -9.275 3.702 4.905 1.00 0.00 N ATOM 8 CA TRP A 1 -7.908 4.195 4.913 1.00 0.00 C ATOM 9 C TRP A 1 -6.975 2.999 5.113 1.00 0.00 C ATOM 10 O TRP A 1 -5.953 2.884 4.437 1.00 0.00 O ATOM 11 CB TRP A 1 -7.723 5.281 5.975 1.00 0.00 C ATOM 12 CG TRP A 1 -8.140 4.852 7.383 1.00 0.00 C ATOM 13 CD1 TRP A 1 -9.344 4.969 7.958 1.00 0.00 C ATOM 14 CD2 TRP A 1 -7.298 4.229 8.377 1.00 0.00 C ATOM 15 NE1 TRP A 1 -9.341 4.468 9.245 1.00 0.00 N ATOM 16 CE2 TRP A 1 -8.057 4.005 9.506 1.00 0.00 C ATOM 17 CE3 TRP A 1 -5.940 3.868 8.322 1.00 0.00 C ATOM 18 CZ2 TRP A 1 -7.547 3.410 10.667 1.00 0.00 C ATOM 19 CZ3 TRP A 1 -5.446 3.274 9.489 1.00 0.00 C ATOM 20 CH2 TRP A 1 -6.197 3.041 10.635 1.00 0.00 C ATOM 0 H1 TRP A 1 -9.842 4.262 4.237 1.00 0.00 H new ATOM 0 H2 TRP A 1 -9.282 2.704 4.613 1.00 0.00 H new ATOM 0 H3 TRP A 1 -9.680 3.787 5.859 1.00 0.00 H new ATOM 0 HA TRP A 1 -7.665 4.672 3.963 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -6.676 5.582 5.993 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -8.302 6.159 5.687 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -10.209 5.401 7.476 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -10.134 4.443 9.885 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -5.327 4.036 7.449 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -8.162 3.245 11.539 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -4.408 2.976 9.500 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -5.741 2.577 11.497 1.00 0.00 H new ATOM 31 N ILE A 2 -7.360 2.138 6.044 1.00 0.00 N ATOM 32 CA ILE A 2 -6.525 1.004 6.405 1.00 0.00 C ATOM 33 C ILE A 2 -6.454 0.033 5.224 1.00 0.00 C ATOM 34 O ILE A 2 -5.434 -0.624 5.018 1.00 0.00 O ATOM 35 CB ILE A 2 -7.026 0.362 7.700 1.00 0.00 C ATOM 36 CG1 ILE A 2 -5.980 -0.594 8.278 1.00 0.00 C ATOM 37 CG2 ILE A 2 -8.375 -0.326 7.484 1.00 0.00 C ATOM 38 CD1 ILE A 2 -6.236 -2.030 7.818 1.00 0.00 C ATOM 0 H ILE A 2 -8.238 2.203 6.559 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.506 1.331 6.612 1.00 0.00 H new ATOM 0 HB ILE A 2 -7.182 1.151 8.435 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.984 -0.281 7.966 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -6.002 -0.548 9.367 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -8.709 -0.774 8.420 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -9.109 0.408 7.151 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -8.270 -1.103 6.727 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.479 -2.689 8.243 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -7.223 -2.349 8.153 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -6.189 -2.077 6.730 1.00 0.00 H new ATOM 50 N GLN A 3 -7.548 -0.026 4.481 1.00 0.00 N ATOM 51 CA GLN A 3 -7.624 -0.908 3.330 1.00 0.00 C ATOM 52 C GLN A 3 -6.733 -0.385 2.200 1.00 0.00 C ATOM 53 O GLN A 3 -5.873 -1.108 1.698 1.00 0.00 O ATOM 54 CB GLN A 3 -9.070 -1.070 2.856 1.00 0.00 C ATOM 55 CG GLN A 3 -9.827 -2.067 3.737 1.00 0.00 C ATOM 56 CD GLN A 3 -11.310 -2.111 3.366 1.00 0.00 C ATOM 57 OE1 GLN A 3 -11.744 -1.556 2.369 1.00 0.00 O ATOM 58 NE2 GLN A 3 -12.061 -2.800 4.220 1.00 0.00 N ATOM 0 H GLN A 3 -8.390 0.523 4.654 1.00 0.00 H new ATOM 0 HA GLN A 3 -7.261 -1.892 3.628 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -9.574 -0.104 2.878 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -9.081 -1.412 1.821 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -9.391 -3.060 3.626 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -9.719 -1.787 4.785 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -11.634 -3.240 5.035 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -13.064 -2.889 4.060 1.00 0.00 H new ATOM 83 N ILE A 5 -4.260 1.573 2.454 1.00 0.00 N ATOM 84 CA ILE A 5 -2.872 1.477 2.872 1.00 0.00 C ATOM 85 C ILE A 5 -2.398 0.029 2.727 1.00 0.00 C ATOM 86 O ILE A 5 -1.405 -0.239 2.054 1.00 0.00 O ATOM 87 CB ILE A 5 -2.696 2.044 4.282 1.00 0.00 C ATOM 88 CG1 ILE A 5 -2.550 3.566 4.248 1.00 0.00 C ATOM 89 CG2 ILE A 5 -1.525 1.371 5.001 1.00 0.00 C ATOM 90 CD1 ILE A 5 -3.036 4.194 5.555 1.00 0.00 C ATOM 0 HA ILE A 5 -2.238 2.086 2.228 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.596 1.821 4.854 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.506 3.831 4.080 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.120 3.971 3.412 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -1.422 1.792 6.001 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -1.711 0.300 5.076 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -0.607 1.541 4.439 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -2.921 5.277 5.503 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.087 3.948 5.708 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -2.447 3.806 6.386 1.00 0.00 H new ATOM 102 N THR A 6 -3.132 -0.866 3.372 1.00 0.00 N ATOM 103 CA THR A 6 -2.712 -2.256 3.457 1.00 0.00 C ATOM 104 C THR A 6 -2.510 -2.838 2.057 1.00 0.00 C ATOM 105 O THR A 6 -1.545 -3.562 1.817 1.00 0.00 O ATOM 106 CB THR A 6 -3.752 -3.012 4.287 1.00 0.00 C ATOM 107 OG1 THR A 6 -3.582 -2.503 5.606 1.00 0.00 O ATOM 108 CG2 THR A 6 -3.425 -4.501 4.417 1.00 0.00 C ATOM 0 H THR A 6 -4.014 -0.657 3.840 1.00 0.00 H new ATOM 0 HA THR A 6 -1.747 -2.350 3.955 1.00 0.00 H new ATOM 0 HB THR A 6 -4.735 -2.894 3.832 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.183 -1.741 5.742 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.193 -4.991 5.015 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.392 -4.954 3.426 1.00 0.00 H new ATOM 0 HG23 THR A 6 -2.457 -4.620 4.903 1.00 0.00 H new