USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 74 hydrogens (2 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 GLY N :NH3+ 129:sc= 0.0436 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 THR OG1 : rot -157:sc= -1.56! USER MOD Single : A 8 HIS :FLIP no HD1:sc= -0.994 F(o=-2.7!,f=-0.99) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.903 -0.330 -4.943 1.00 0.00 N ATOM 2 CA GLY A 1 -7.418 -0.214 -4.905 1.00 0.00 C ATOM 3 C GLY A 1 -6.933 -0.304 -3.458 1.00 0.00 C ATOM 4 O GLY A 1 -7.614 0.109 -2.539 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.298 0.455 -5.499 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.169 -1.234 -5.383 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.279 -0.292 -3.974 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.966 -1.007 -5.501 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.106 0.733 -5.346 1.00 0.00 H new ATOM 10 N ASN A 2 -5.757 -0.827 -3.247 1.00 0.00 N ATOM 11 CA ASN A 2 -5.222 -0.928 -1.870 1.00 0.00 C ATOM 12 C ASN A 2 -4.121 0.099 -1.675 1.00 0.00 C ATOM 13 O ASN A 2 -2.946 -0.206 -1.732 1.00 0.00 O ATOM 14 CB ASN A 2 -4.665 -2.344 -1.722 1.00 0.00 C ATOM 15 CG ASN A 2 -5.784 -3.288 -1.287 1.00 0.00 C ATOM 16 OD1 ASN A 2 -6.468 -3.862 -2.110 1.00 0.00 O ATOM 17 ND2 ASN A 2 -5.997 -3.473 -0.014 1.00 0.00 N ATOM 0 H ASN A 2 -5.144 -1.190 -3.977 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.993 -0.736 -1.124 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -4.239 -2.679 -2.667 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -3.860 -2.355 -0.988 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -6.740 -4.101 0.293 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -5.421 -2.990 0.675 1.00 0.00 H new ATOM 24 N LEU A 3 -4.496 1.305 -1.384 1.00 0.00 N ATOM 25 CA LEU A 3 -3.475 2.357 -1.108 1.00 0.00 C ATOM 26 C LEU A 3 -2.541 1.737 -0.091 1.00 0.00 C ATOM 27 O LEU A 3 -1.351 1.975 -0.044 1.00 0.00 O ATOM 28 CB LEU A 3 -4.253 3.529 -0.509 1.00 0.00 C ATOM 29 CG LEU A 3 -4.889 4.354 -1.630 1.00 0.00 C ATOM 30 CD1 LEU A 3 -3.810 5.181 -2.332 1.00 0.00 C ATOM 31 CD2 LEU A 3 -5.554 3.419 -2.644 1.00 0.00 C ATOM 0 H LEU A 3 -5.466 1.615 -1.324 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.908 2.700 -1.973 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.025 3.159 0.166 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.586 4.156 0.083 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.640 5.020 -1.205 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.264 5.768 -3.130 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.339 5.850 -1.612 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.058 4.514 -2.754 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.006 4.009 -3.441 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.805 2.750 -3.068 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.325 2.831 -2.146 1.00 0.00 H new ATOM 43 N TRP A 4 -3.127 0.867 0.671 1.00 0.00 N ATOM 44 CA TRP A 4 -2.414 0.075 1.676 1.00 0.00 C ATOM 45 C TRP A 4 -1.005 -0.237 1.212 1.00 0.00 C ATOM 46 O TRP A 4 -0.019 0.244 1.731 1.00 0.00 O ATOM 47 CB TRP A 4 -3.221 -1.209 1.618 1.00 0.00 C ATOM 48 CG TRP A 4 -3.991 -1.389 2.833 1.00 0.00 C ATOM 49 CD1 TRP A 4 -3.623 -2.068 3.911 1.00 0.00 C ATOM 50 CD2 TRP A 4 -5.291 -0.889 3.060 1.00 0.00 C ATOM 51 NE1 TRP A 4 -4.654 -1.994 4.839 1.00 0.00 N ATOM 52 CE2 TRP A 4 -5.721 -1.261 4.338 1.00 0.00 C ATOM 53 CE3 TRP A 4 -6.106 -0.139 2.246 1.00 0.00 C ATOM 54 CZ2 TRP A 4 -6.978 -0.881 4.811 1.00 0.00 C ATOM 55 CZ3 TRP A 4 -7.376 0.258 2.693 1.00 0.00 C ATOM 56 CH2 TRP A 4 -7.814 -0.113 3.982 1.00 0.00 C ATOM 0 H TRP A 4 -4.127 0.670 0.627 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.330 0.558 2.650 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -3.891 -1.184 0.758 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.552 -2.058 1.477 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -2.686 -2.588 4.044 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -4.630 -2.421 5.765 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.768 0.145 1.260 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.303 -1.173 5.799 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -8.016 0.846 2.052 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -8.789 0.192 4.331 1.00 0.00 H new ATOM 67 N ALA A 5 -0.943 -1.072 0.225 1.00 0.00 N ATOM 68 CA ALA A 5 0.342 -1.505 -0.347 1.00 0.00 C ATOM 69 C ALA A 5 1.235 -0.304 -0.673 1.00 0.00 C ATOM 70 O ALA A 5 2.436 -0.431 -0.806 1.00 0.00 O ATOM 71 CB ALA A 5 -0.094 -2.230 -1.612 1.00 0.00 C ATOM 0 H ALA A 5 -1.762 -1.485 -0.222 1.00 0.00 H new ATOM 0 HA ALA A 5 0.935 -2.124 0.327 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.784 -2.606 -2.137 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.744 -3.064 -1.348 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.635 -1.540 -2.259 1.00 0.00 H new ATOM 77 N THR A 6 0.662 0.860 -0.791 1.00 0.00 N ATOM 78 CA THR A 6 1.476 2.061 -1.091 1.00 0.00 C ATOM 79 C THR A 6 2.206 2.503 0.173 1.00 0.00 C ATOM 80 O THR A 6 3.065 3.362 0.144 1.00 0.00 O ATOM 81 CB THR A 6 0.460 3.116 -1.515 1.00 0.00 C ATOM 82 OG1 THR A 6 -0.588 2.496 -2.247 1.00 0.00 O ATOM 83 CG2 THR A 6 1.145 4.161 -2.389 1.00 0.00 C ATOM 0 H THR A 6 -0.339 1.028 -0.692 1.00 0.00 H new ATOM 0 HA THR A 6 2.229 1.886 -1.860 1.00 0.00 H new ATOM 0 HB THR A 6 0.047 3.600 -0.630 1.00 0.00 H new ATOM 0 HG1 THR A 6 -1.027 3.161 -2.817 1.00 0.00 H new ATOM 0 HG21 THR A 6 0.418 4.915 -2.692 1.00 0.00 H new ATOM 0 HG22 THR A 6 1.948 4.637 -1.826 1.00 0.00 H new ATOM 0 HG23 THR A 6 1.559 3.680 -3.275 1.00 0.00 H new ATOM 91 N GLY A 7 1.865 1.915 1.287 1.00 0.00 N ATOM 92 CA GLY A 7 2.534 2.294 2.557 1.00 0.00 C ATOM 93 C GLY A 7 3.223 1.067 3.151 1.00 0.00 C ATOM 94 O GLY A 7 4.008 1.168 4.072 1.00 0.00 O ATOM 0 H GLY A 7 1.153 1.190 1.370 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.264 3.083 2.375 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.804 2.692 3.262 1.00 0.00 H new ATOM 98 N HIS A 8 2.935 -0.094 2.628 1.00 0.00 N ATOM 99 CA HIS A 8 3.574 -1.331 3.162 1.00 0.00 C ATOM 100 C HIS A 8 4.878 -1.617 2.414 1.00 0.00 C ATOM 101 O HIS A 8 5.820 -2.147 2.970 1.00 0.00 O ATOM 102 CB HIS A 8 2.554 -2.443 2.910 1.00 0.00 C ATOM 103 CG HIS A 8 3.177 -3.775 3.227 1.00 0.00 C ATOM 104 ND1 HIS A 8 4.248 -4.440 2.683 1.00 0.00 N flip ATOM 105 CD2 HIS A 8 2.690 -4.598 4.230 1.00 0.00 C flip ATOM 106 CE1 HIS A 8 4.424 -5.657 3.336 1.00 0.00 C flip ATOM 107 NE2 HIS A 8 3.460 -5.702 4.258 1.00 0.00 N flip ATOM 0 H HIS A 8 2.286 -0.239 1.855 1.00 0.00 H new ATOM 0 HA HIS A 8 3.828 -1.243 4.218 1.00 0.00 H new ATOM 0 HB2 HIS A 8 1.670 -2.287 3.528 1.00 0.00 H new ATOM 0 HB3 HIS A 8 2.225 -2.421 1.871 1.00 0.00 H new ATOM 0 HD2 HIS A 8 1.847 -4.391 4.872 1.00 0.00 H new ATOM 0 HE1 HIS A 8 5.179 -6.404 3.139 1.00 0.00 H new ATOM 0 HE2 HIS A 8 3.323 -6.478 4.905 1.00 0.00 H new ATOM 115 N PHE A 9 4.938 -1.272 1.159 1.00 0.00 N ATOM 116 CA PHE A 9 6.181 -1.524 0.374 1.00 0.00 C ATOM 117 C PHE A 9 7.066 -0.276 0.371 1.00 0.00 C ATOM 118 O PHE A 9 8.278 -0.362 0.376 1.00 0.00 O ATOM 119 CB PHE A 9 5.698 -1.843 -1.040 1.00 0.00 C ATOM 120 CG PHE A 9 5.275 -3.291 -1.113 1.00 0.00 C ATOM 121 CD1 PHE A 9 6.224 -4.306 -0.954 1.00 0.00 C ATOM 122 CD2 PHE A 9 3.931 -3.616 -1.340 1.00 0.00 C ATOM 123 CE1 PHE A 9 5.830 -5.648 -1.021 1.00 0.00 C ATOM 124 CE2 PHE A 9 3.538 -4.957 -1.407 1.00 0.00 C ATOM 125 CZ PHE A 9 4.488 -5.974 -1.247 1.00 0.00 C ATOM 0 H PHE A 9 4.181 -0.826 0.641 1.00 0.00 H new ATOM 0 HA PHE A 9 6.777 -2.334 0.793 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.862 -1.195 -1.305 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.493 -1.649 -1.760 1.00 0.00 H new ATOM 0 HD1 PHE A 9 7.260 -4.055 -0.780 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.199 -2.832 -1.463 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.562 -6.432 -0.898 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.502 -5.208 -1.582 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.185 -7.009 -1.298 1.00 0.00 H new ATOM 135 N MET A 10 6.467 0.881 0.373 1.00 0.00 N ATOM 136 CA MET A 10 7.265 2.137 0.383 1.00 0.00 C ATOM 137 C MET A 10 7.182 2.768 1.767 1.00 0.00 C ATOM 138 O MET A 10 8.032 3.543 2.157 1.00 0.00 O ATOM 139 CB MET A 10 6.609 3.037 -0.664 1.00 0.00 C ATOM 140 CG MET A 10 7.648 3.449 -1.708 1.00 0.00 C ATOM 141 SD MET A 10 6.810 4.162 -3.145 1.00 0.00 S ATOM 142 CE MET A 10 6.699 5.858 -2.525 1.00 0.00 C ATOM 0 H MET A 10 5.455 1.011 0.368 1.00 0.00 H new ATOM 0 HA MET A 10 8.319 1.973 0.159 1.00 0.00 H new ATOM 0 HB2 MET A 10 5.784 2.511 -1.145 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.188 3.922 -0.186 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.341 4.174 -1.281 1.00 0.00 H new ATOM 0 HG3 MET A 10 8.238 2.584 -2.010 1.00 0.00 H new ATOM 0 HE1 MET A 10 6.205 6.485 -3.267 1.00 0.00 H new ATOM 0 HE2 MET A 10 6.124 5.870 -1.599 1.00 0.00 H new ATOM 0 HE3 MET A 10 7.701 6.242 -2.335 1.00 0.00 H new HETATM 152 N NH2 A 11 6.173 2.458 2.532 1.00 0.00 N TER 155 NH2 A 11