USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 72 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 GLY N :NH3+ -172:sc= -0.0484 (180deg=-0.189) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.193 X(o=-0.19,f=-0.062) USER MOD Single : A 8 HIS : no HD1:sc= -0.425 K(o=-0.42,f=-1.5) USER MOD Single : A 10 MET CE :methyl -146:sc= -0.177 (180deg=-2.02!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.829 1.756 -4.060 1.00 65.24 N ATOM 2 CA GLY A 1 6.757 2.751 -3.558 1.00 30.12 C ATOM 3 C GLY A 1 6.071 4.054 -3.201 1.00 54.10 C ATOM 4 O GLY A 1 6.587 4.837 -2.404 1.00 33.54 O ATOM 0 H1 GLY A 1 6.319 0.844 -4.162 1.00 65.24 H new ATOM 0 H2 GLY A 1 5.038 1.651 -3.393 1.00 65.24 H new ATOM 0 H3 GLY A 1 5.464 2.058 -4.986 1.00 65.24 H new ATOM 0 HA2 GLY A 1 7.265 2.358 -2.677 1.00 30.12 H new ATOM 0 HA3 GLY A 1 7.523 2.941 -4.310 1.00 30.12 H new ATOM 10 N ASN A 2 4.905 4.290 -3.793 1.00 41.11 N ATOM 11 CA ASN A 2 4.148 5.509 -3.534 1.00 10.42 C ATOM 12 C ASN A 2 3.268 5.351 -2.297 1.00 11.30 C ATOM 13 O ASN A 2 3.202 4.275 -1.702 1.00 1.21 O ATOM 14 CB ASN A 2 3.285 5.865 -4.745 1.00 42.13 C ATOM 15 CG ASN A 2 4.115 6.241 -5.957 1.00 3.23 C ATOM 16 OD1 ASN A 2 4.581 7.375 -6.077 1.00 72.04 O ATOM 17 ND2 ASN A 2 4.304 5.289 -6.864 1.00 14.11 N ATOM 0 H ASN A 2 4.464 3.653 -4.456 1.00 41.11 H new ATOM 0 HA ASN A 2 4.858 6.316 -3.352 1.00 10.42 H new ATOM 0 HB2 ASN A 2 2.647 5.017 -4.994 1.00 42.13 H new ATOM 0 HB3 ASN A 2 2.627 6.695 -4.487 1.00 42.13 H new ATOM 0 HD21 ASN A 2 4.854 5.484 -7.701 1.00 14.11 H new ATOM 0 HD22 ASN A 2 3.899 4.363 -6.724 1.00 14.11 H new ATOM 24 N HIS A 3 2.593 6.431 -1.917 1.00 73.14 N ATOM 25 CA HIS A 3 1.716 6.412 -0.751 1.00 51.44 C ATOM 26 C HIS A 3 0.695 5.284 -0.857 1.00 43.33 C ATOM 27 O HIS A 3 0.503 4.516 0.085 1.00 11.10 O ATOM 28 CB HIS A 3 0.999 7.753 -0.605 1.00 14.54 C ATOM 29 CG HIS A 3 0.616 8.090 0.811 1.00 24.21 C ATOM 30 ND1 HIS A 3 -0.463 8.901 1.116 1.00 2.35 N ATOM 31 CD2 HIS A 3 1.193 7.706 1.985 1.00 21.24 C ATOM 32 CE1 HIS A 3 -0.520 8.993 2.437 1.00 64.34 C ATOM 33 NE2 HIS A 3 0.461 8.287 3.005 1.00 72.33 N ATOM 0 H HIS A 3 2.636 7.329 -2.398 1.00 73.14 H new ATOM 0 HA HIS A 3 2.331 6.239 0.132 1.00 51.44 H new ATOM 0 HB2 HIS A 3 1.642 8.542 -0.994 1.00 14.54 H new ATOM 0 HB3 HIS A 3 0.100 7.742 -1.221 1.00 14.54 H new ATOM 0 HD2 HIS A 3 2.058 7.069 2.097 1.00 21.24 H new ATOM 0 HE1 HIS A 3 -1.260 9.562 2.981 1.00 64.34 H new ATOM 0 HE2 HIS A 3 0.638 8.194 4.005 1.00 72.33 H new ATOM 41 N TRP A 4 0.041 5.192 -2.010 1.00 20.12 N ATOM 42 CA TRP A 4 -0.961 4.158 -2.240 1.00 74.43 C ATOM 43 C TRP A 4 -0.302 2.831 -2.603 1.00 54.23 C ATOM 44 O TRP A 4 0.911 2.673 -2.469 1.00 74.44 O ATOM 45 CB TRP A 4 -1.921 4.586 -3.351 1.00 60.00 C ATOM 46 CG TRP A 4 -1.361 4.389 -4.728 1.00 74.55 C ATOM 47 CD1 TRP A 4 -0.096 4.682 -5.147 1.00 22.32 C ATOM 48 CD2 TRP A 4 -2.050 3.857 -5.864 1.00 43.24 C ATOM 49 NE1 TRP A 4 0.045 4.364 -6.476 1.00 43.14 N ATOM 50 CE2 TRP A 4 -1.140 3.855 -6.939 1.00 43.51 C ATOM 51 CE3 TRP A 4 -3.346 3.381 -6.078 1.00 53.15 C ATOM 52 CZ2 TRP A 4 -1.488 3.397 -8.207 1.00 63.24 C ATOM 53 CZ3 TRP A 4 -3.690 2.926 -7.337 1.00 62.52 C ATOM 54 CH2 TRP A 4 -2.763 2.936 -8.388 1.00 42.01 C ATOM 0 H TRP A 4 0.187 5.821 -2.800 1.00 20.12 H new ATOM 0 HA TRP A 4 -1.524 4.022 -1.316 1.00 74.43 H new ATOM 0 HB2 TRP A 4 -2.848 4.020 -3.259 1.00 60.00 H new ATOM 0 HB3 TRP A 4 -2.175 5.637 -3.217 1.00 60.00 H new ATOM 0 HD1 TRP A 4 0.681 5.102 -4.525 1.00 22.32 H new ATOM 0 HE1 TRP A 4 0.894 4.487 -7.028 1.00 43.14 H new ATOM 0 HE3 TRP A 4 -4.067 3.369 -5.274 1.00 53.15 H new ATOM 0 HZ2 TRP A 4 -0.776 3.405 -9.019 1.00 63.24 H new ATOM 0 HZ3 TRP A 4 -4.689 2.557 -7.514 1.00 62.52 H new ATOM 0 HH2 TRP A 4 -3.061 2.572 -9.360 1.00 42.01 H new ATOM 65 N ALA A 5 -1.110 1.882 -3.064 1.00 23.03 N ATOM 66 CA ALA A 5 -0.604 0.570 -3.448 1.00 4.20 C ATOM 67 C ALA A 5 -0.047 -0.180 -2.243 1.00 75.23 C ATOM 68 O ALA A 5 0.898 -0.959 -2.365 1.00 24.11 O ATOM 69 CB ALA A 5 0.464 0.711 -4.524 1.00 73.44 C ATOM 0 H ALA A 5 -2.117 1.997 -3.181 1.00 23.03 H new ATOM 0 HA ALA A 5 -1.436 -0.009 -3.849 1.00 4.20 H new ATOM 0 HB1 ALA A 5 0.833 -0.276 -4.802 1.00 73.44 H new ATOM 0 HB2 ALA A 5 0.036 1.198 -5.400 1.00 73.44 H new ATOM 0 HB3 ALA A 5 1.289 1.313 -4.142 1.00 73.44 H new ATOM 75 N VAL A 6 -0.639 0.062 -1.077 1.00 74.10 N ATOM 76 CA VAL A 6 -0.203 -0.591 0.153 1.00 62.31 C ATOM 77 C VAL A 6 -1.034 -1.836 0.437 1.00 43.00 C ATOM 78 O VAL A 6 -1.149 -2.269 1.584 1.00 52.20 O ATOM 79 CB VAL A 6 -0.296 0.364 1.357 1.00 22.10 C ATOM 80 CG1 VAL A 6 0.575 1.591 1.136 1.00 30.33 C ATOM 81 CG2 VAL A 6 -1.741 0.764 1.608 1.00 51.11 C ATOM 0 H VAL A 6 -1.422 0.705 -0.958 1.00 74.10 H new ATOM 0 HA VAL A 6 0.838 -0.879 0.009 1.00 62.31 H new ATOM 0 HB VAL A 6 0.072 -0.157 2.241 1.00 22.10 H new ATOM 0 HG11 VAL A 6 0.496 2.254 1.998 1.00 30.33 H new ATOM 0 HG12 VAL A 6 1.613 1.283 1.010 1.00 30.33 H new ATOM 0 HG13 VAL A 6 0.242 2.118 0.242 1.00 30.33 H new ATOM 0 HG21 VAL A 6 -1.788 1.439 2.462 1.00 51.11 H new ATOM 0 HG22 VAL A 6 -2.138 1.267 0.726 1.00 51.11 H new ATOM 0 HG23 VAL A 6 -2.334 -0.127 1.816 1.00 51.11 H new ATOM 91 N GLY A 7 -1.612 -2.410 -0.613 1.00 22.53 N ATOM 92 CA GLY A 7 -2.425 -3.601 -0.455 1.00 74.32 C ATOM 93 C GLY A 7 -2.099 -4.667 -1.481 1.00 30.45 C ATOM 94 O GLY A 7 -2.990 -5.358 -1.974 1.00 62.23 O ATOM 0 H GLY A 7 -1.532 -2.071 -1.572 1.00 22.53 H new ATOM 0 HA2 GLY A 7 -2.278 -4.007 0.546 1.00 74.32 H new ATOM 0 HA3 GLY A 7 -3.478 -3.332 -0.538 1.00 74.32 H new ATOM 98 N HIS A 8 -0.817 -4.800 -1.805 1.00 23.50 N ATOM 99 CA HIS A 8 -0.374 -5.791 -2.781 1.00 41.32 C ATOM 100 C HIS A 8 0.899 -6.487 -2.310 1.00 62.33 C ATOM 101 O HIS A 8 0.958 -7.716 -2.242 1.00 11.54 O ATOM 102 CB HIS A 8 -0.133 -5.126 -4.138 1.00 24.42 C ATOM 103 CG HIS A 8 -1.225 -4.171 -4.537 1.00 74.34 C ATOM 104 ND1 HIS A 8 -2.553 -4.555 -4.624 1.00 54.33 N ATOM 105 CD2 HIS A 8 -1.152 -2.851 -4.867 1.00 52.11 C ATOM 106 CE1 HIS A 8 -3.243 -3.486 -4.996 1.00 44.05 C ATOM 107 NE2 HIS A 8 -2.440 -2.434 -5.155 1.00 53.24 N ATOM 0 H HIS A 8 -0.067 -4.235 -1.407 1.00 23.50 H new ATOM 0 HA HIS A 8 -1.159 -6.540 -2.884 1.00 41.32 H new ATOM 0 HB2 HIS A 8 0.816 -4.590 -4.108 1.00 24.42 H new ATOM 0 HB3 HIS A 8 -0.039 -5.898 -4.901 1.00 24.42 H new ATOM 0 HD2 HIS A 8 -0.259 -2.245 -4.898 1.00 52.11 H new ATOM 0 HE1 HIS A 8 -4.312 -3.470 -5.150 1.00 44.05 H new ATOM 0 HE2 HIS A 8 -2.722 -1.495 -5.437 1.00 53.24 H new ATOM 115 N LEU A 9 1.915 -5.696 -1.986 1.00 14.21 N ATOM 116 CA LEU A 9 3.188 -6.236 -1.521 1.00 13.31 C ATOM 117 C LEU A 9 3.030 -6.911 -0.162 1.00 54.24 C ATOM 118 O LEU A 9 3.761 -7.843 0.168 1.00 24.10 O ATOM 119 CB LEU A 9 4.234 -5.124 -1.432 1.00 11.35 C ATOM 120 CG LEU A 9 5.598 -5.436 -2.050 1.00 13.52 C ATOM 121 CD1 LEU A 9 5.639 -4.994 -3.505 1.00 72.22 C ATOM 122 CD2 LEU A 9 6.710 -4.763 -1.256 1.00 73.15 C ATOM 0 H LEU A 9 1.883 -4.678 -2.037 1.00 14.21 H new ATOM 0 HA LEU A 9 3.522 -6.984 -2.241 1.00 13.31 H new ATOM 0 HB2 LEU A 9 3.832 -4.235 -1.917 1.00 11.35 H new ATOM 0 HB3 LEU A 9 4.382 -4.874 -0.381 1.00 11.35 H new ATOM 0 HG LEU A 9 5.753 -6.514 -2.014 1.00 13.52 H new ATOM 0 HD11 LEU A 9 6.617 -5.224 -3.928 1.00 72.22 H new ATOM 0 HD12 LEU A 9 4.868 -5.521 -4.067 1.00 72.22 H new ATOM 0 HD13 LEU A 9 5.462 -3.920 -3.564 1.00 72.22 H new ATOM 0 HD21 LEU A 9 7.673 -4.996 -1.710 1.00 73.15 H new ATOM 0 HD22 LEU A 9 6.558 -3.684 -1.260 1.00 73.15 H new ATOM 0 HD23 LEU A 9 6.695 -5.127 -0.229 1.00 73.15 H new ATOM 134 N MET A 10 2.068 -6.433 0.621 1.00 20.42 N ATOM 135 CA MET A 10 1.811 -6.992 1.944 1.00 24.14 C ATOM 136 C MET A 10 0.651 -7.982 1.899 1.00 22.23 C ATOM 137 O MET A 10 -0.418 -7.678 1.369 1.00 1.23 O ATOM 138 CB MET A 10 1.507 -5.875 2.943 1.00 43.03 C ATOM 139 CG MET A 10 2.488 -4.717 2.878 1.00 35.33 C ATOM 140 SD MET A 10 1.709 -3.172 2.372 1.00 23.41 S ATOM 141 CE MET A 10 2.708 -2.741 0.949 1.00 24.01 C ATOM 0 H MET A 10 1.454 -5.661 0.363 1.00 20.42 H new ATOM 0 HA MET A 10 2.706 -7.523 2.267 1.00 24.14 H new ATOM 0 HB2 MET A 10 0.501 -5.498 2.759 1.00 43.03 H new ATOM 0 HB3 MET A 10 1.513 -6.289 3.951 1.00 43.03 H new ATOM 0 HG2 MET A 10 2.950 -4.583 3.856 1.00 35.33 H new ATOM 0 HG3 MET A 10 3.287 -4.962 2.179 1.00 35.33 H new ATOM 0 HE1 MET A 10 2.804 -1.657 0.887 1.00 24.01 H new ATOM 0 HE2 MET A 10 3.697 -3.188 1.050 1.00 24.01 H new ATOM 0 HE3 MET A 10 2.232 -3.116 0.043 1.00 24.01 H new TER 151 MET A 10