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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS :FLIP no HD1:sc= -0.48 F(o=-1.7!,f=-0.48) USER MOD Single : A 10 MET CE :methyl -138:sc= -0.525 (180deg=-2.12!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.710 3.170 -4.785 1.00 0.00 N ATOM 2 CA GLY A 1 -7.175 1.774 -4.545 1.00 0.00 C ATOM 3 C GLY A 1 -6.738 1.321 -3.151 1.00 0.00 C ATOM 4 O GLY A 1 -7.374 1.622 -2.161 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.008 3.477 -5.733 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.125 3.802 -4.070 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.673 3.207 -4.719 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.260 1.721 -4.632 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.762 1.107 -5.302 1.00 0.00 H new ATOM 10 N ASN A 2 -5.646 0.610 -3.063 1.00 0.00 N ATOM 11 CA ASN A 2 -5.160 0.154 -1.741 1.00 0.00 C ATOM 12 C ASN A 2 -3.933 0.958 -1.345 1.00 0.00 C ATOM 13 O ASN A 2 -2.810 0.513 -1.476 1.00 0.00 O ATOM 14 CB ASN A 2 -4.802 -1.325 -1.896 1.00 0.00 C ATOM 15 CG ASN A 2 -6.049 -2.175 -1.666 1.00 0.00 C ATOM 16 OD1 ASN A 2 -6.781 -2.469 -2.590 1.00 0.00 O ATOM 17 ND2 ASN A 2 -6.323 -2.586 -0.458 1.00 0.00 N ATOM 0 H ASN A 2 -5.071 0.327 -3.857 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.914 0.291 -0.966 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -4.400 -1.511 -2.892 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -4.025 -1.599 -1.183 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -7.153 -3.155 -0.289 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -5.708 -2.338 0.317 1.00 0.00 H new ATOM 24 N LEU A 3 -4.147 2.114 -0.802 1.00 0.00 N ATOM 25 CA LEU A 3 -2.995 2.935 -0.320 1.00 0.00 C ATOM 26 C LEU A 3 -2.183 1.992 0.544 1.00 0.00 C ATOM 27 O LEU A 3 -0.974 2.049 0.640 1.00 0.00 O ATOM 28 CB LEU A 3 -3.607 4.066 0.509 1.00 0.00 C ATOM 29 CG LEU A 3 -3.866 5.276 -0.390 1.00 0.00 C ATOM 30 CD1 LEU A 3 -4.740 6.287 0.352 1.00 0.00 C ATOM 31 CD2 LEU A 3 -2.533 5.930 -0.759 1.00 0.00 C ATOM 0 H LEU A 3 -5.067 2.534 -0.667 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.367 3.363 -1.101 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.539 3.733 0.966 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.934 4.341 1.321 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.377 4.952 -1.297 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.924 7.149 -0.289 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.690 5.822 0.616 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.230 6.612 1.259 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.716 6.793 -1.400 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.023 6.254 0.148 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.909 5.210 -1.289 1.00 0.00 H new ATOM 43 N TRP A 4 -2.900 1.069 1.106 1.00 0.00 N ATOM 44 CA TRP A 4 -2.323 -0.005 1.920 1.00 0.00 C ATOM 45 C TRP A 4 -0.958 -0.395 1.392 1.00 0.00 C ATOM 46 O TRP A 4 0.066 -0.235 2.026 1.00 0.00 O ATOM 47 CB TRP A 4 -3.282 -1.133 1.590 1.00 0.00 C ATOM 48 CG TRP A 4 -4.065 -1.501 2.755 1.00 0.00 C ATOM 49 CD1 TRP A 4 -3.762 -2.427 3.654 1.00 0.00 C ATOM 50 CD2 TRP A 4 -5.312 -0.946 3.109 1.00 0.00 C ATOM 51 NE1 TRP A 4 -4.783 -2.462 4.596 1.00 0.00 N ATOM 52 CE2 TRP A 4 -5.776 -1.544 4.285 1.00 0.00 C ATOM 53 CE3 TRP A 4 -6.051 0.032 2.491 1.00 0.00 C ATOM 54 CZ2 TRP A 4 -6.992 -1.162 4.852 1.00 0.00 C ATOM 55 CZ3 TRP A 4 -7.280 0.438 3.035 1.00 0.00 C ATOM 56 CH2 TRP A 4 -7.752 -0.159 4.222 1.00 0.00 C ATOM 0 H TRP A 4 -3.916 1.022 1.024 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.206 0.247 2.974 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -3.946 -0.827 0.782 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.724 -1.998 1.233 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -2.877 -3.046 3.654 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -4.800 -3.080 5.407 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.686 0.490 1.584 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.345 -1.629 5.760 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -7.862 1.205 2.546 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -8.695 0.153 4.647 1.00 0.00 H new ATOM 67 N ALA A 5 -0.983 -0.941 0.221 1.00 0.00 N ATOM 68 CA ALA A 5 0.242 -1.412 -0.444 1.00 0.00 C ATOM 69 C ALA A 5 1.141 -0.240 -0.838 1.00 0.00 C ATOM 70 O ALA A 5 2.320 -0.406 -1.085 1.00 0.00 O ATOM 71 CB ALA A 5 -0.312 -2.123 -1.670 1.00 0.00 C ATOM 0 H ALA A 5 -1.836 -1.084 -0.320 1.00 0.00 H new ATOM 0 HA ALA A 5 0.867 -2.048 0.183 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.511 -2.526 -2.260 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.965 -2.937 -1.355 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.880 -1.416 -2.275 1.00 0.00 H new ATOM 77 N THR A 6 0.602 0.945 -0.887 1.00 0.00 N ATOM 78 CA THR A 6 1.430 2.122 -1.249 1.00 0.00 C ATOM 79 C THR A 6 2.197 2.591 -0.015 1.00 0.00 C ATOM 80 O THR A 6 3.039 3.465 -0.085 1.00 0.00 O ATOM 81 CB THR A 6 0.425 3.180 -1.697 1.00 0.00 C ATOM 82 OG1 THR A 6 -0.023 2.880 -3.012 1.00 0.00 O ATOM 83 CG2 THR A 6 1.085 4.556 -1.681 1.00 0.00 C ATOM 0 H THR A 6 -0.378 1.147 -0.691 1.00 0.00 H new ATOM 0 HA THR A 6 2.163 1.909 -2.028 1.00 0.00 H new ATOM 0 HB THR A 6 -0.426 3.183 -1.016 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.670 3.558 -3.300 1.00 0.00 H new ATOM 0 HG21 THR A 6 0.365 5.309 -2.001 1.00 0.00 H new ATOM 0 HG22 THR A 6 1.424 4.785 -0.671 1.00 0.00 H new ATOM 0 HG23 THR A 6 1.938 4.558 -2.359 1.00 0.00 H new ATOM 91 N GLY A 7 1.910 2.011 1.118 1.00 0.00 N ATOM 92 CA GLY A 7 2.618 2.416 2.360 1.00 0.00 C ATOM 93 C GLY A 7 3.253 1.186 3.009 1.00 0.00 C ATOM 94 O GLY A 7 4.016 1.291 3.948 1.00 0.00 O ATOM 0 H GLY A 7 1.215 1.274 1.235 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.385 3.155 2.129 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.920 2.886 3.052 1.00 0.00 H new ATOM 98 N HIS A 8 2.944 0.017 2.514 1.00 0.00 N ATOM 99 CA HIS A 8 3.531 -1.221 3.104 1.00 0.00 C ATOM 100 C HIS A 8 4.845 -1.568 2.403 1.00 0.00 C ATOM 101 O HIS A 8 5.765 -2.084 3.005 1.00 0.00 O ATOM 102 CB HIS A 8 2.487 -2.310 2.859 1.00 0.00 C ATOM 103 CG HIS A 8 3.070 -3.653 3.206 1.00 0.00 C ATOM 104 ND1 HIS A 8 4.037 -4.417 2.602 1.00 0.00 N flip ATOM 105 CD2 HIS A 8 2.654 -4.375 4.313 1.00 0.00 C flip ATOM 106 CE1 HIS A 8 4.220 -5.595 3.319 1.00 0.00 C flip ATOM 107 NE2 HIS A 8 3.362 -5.519 4.340 1.00 0.00 N flip ATOM 0 H HIS A 8 2.312 -0.134 1.728 1.00 0.00 H new ATOM 0 HA HIS A 8 3.758 -1.107 4.164 1.00 0.00 H new ATOM 0 HB2 HIS A 8 1.600 -2.120 3.463 1.00 0.00 H new ATOM 0 HB3 HIS A 8 2.171 -2.298 1.816 1.00 0.00 H new ATOM 0 HD2 HIS A 8 1.899 -4.074 5.024 1.00 0.00 H new ATOM 0 HE1 HIS A 8 4.908 -6.398 3.098 1.00 0.00 H new ATOM 0 HE2 HIS A 8 3.256 -6.240 5.053 1.00 0.00 H new ATOM 115 N PHE A 9 4.939 -1.288 1.133 1.00 0.00 N ATOM 116 CA PHE A 9 6.194 -1.601 0.390 1.00 0.00 C ATOM 117 C PHE A 9 7.102 -0.371 0.341 1.00 0.00 C ATOM 118 O PHE A 9 8.300 -0.462 0.516 1.00 0.00 O ATOM 119 CB PHE A 9 5.735 -1.988 -1.016 1.00 0.00 C ATOM 120 CG PHE A 9 5.347 -3.447 -1.035 1.00 0.00 C ATOM 121 CD1 PHE A 9 6.339 -4.437 -1.024 1.00 0.00 C ATOM 122 CD2 PHE A 9 3.996 -3.811 -1.064 1.00 0.00 C ATOM 123 CE1 PHE A 9 5.978 -5.789 -1.041 1.00 0.00 C ATOM 124 CE2 PHE A 9 3.636 -5.165 -1.081 1.00 0.00 C ATOM 125 CZ PHE A 9 4.627 -6.152 -1.070 1.00 0.00 C ATOM 0 H PHE A 9 4.202 -0.856 0.576 1.00 0.00 H new ATOM 0 HA PHE A 9 6.767 -2.397 0.865 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.888 -1.371 -1.316 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.534 -1.804 -1.734 1.00 0.00 H new ATOM 0 HD1 PHE A 9 7.382 -4.157 -1.002 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.231 -3.049 -1.073 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.742 -6.552 -1.032 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.594 -5.446 -1.103 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.349 -7.196 -1.084 1.00 0.00 H new ATOM 135 N MET A 10 6.535 0.779 0.112 1.00 0.00 N ATOM 136 CA MET A 10 7.351 2.018 0.060 1.00 0.00 C ATOM 137 C MET A 10 7.106 2.830 1.327 1.00 0.00 C ATOM 138 O MET A 10 7.935 3.618 1.737 1.00 0.00 O ATOM 139 CB MET A 10 6.845 2.771 -1.171 1.00 0.00 C ATOM 140 CG MET A 10 5.319 2.871 -1.122 1.00 0.00 C ATOM 141 SD MET A 10 4.603 1.752 -2.352 1.00 0.00 S ATOM 142 CE MET A 10 4.105 3.016 -3.547 1.00 0.00 C ATOM 0 H MET A 10 5.536 0.913 -0.042 1.00 0.00 H new ATOM 0 HA MET A 10 8.421 1.822 -0.003 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.284 3.768 -1.205 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.156 2.254 -2.079 1.00 0.00 H new ATOM 0 HG2 MET A 10 4.958 2.613 -0.126 1.00 0.00 H new ATOM 0 HG3 MET A 10 5.004 3.896 -1.320 1.00 0.00 H new ATOM 0 HE1 MET A 10 3.115 2.778 -3.937 1.00 0.00 H new ATOM 0 HE2 MET A 10 4.078 3.989 -3.057 1.00 0.00 H new ATOM 0 HE3 MET A 10 4.821 3.043 -4.368 1.00 0.00 H new HETATM 152 N NH2 A 11 5.985 2.658 1.968 1.00 0.00 N TER 155 NH2 A 11