USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 63 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 27 GLN : amide:sc= -3.54! C(o=-3.5!,f=-2.8!) USER MOD Single : A 30 ASN : amide:sc= -1.02 K(o=-1,f=-0.23) USER MOD Single : A 31 THR OG1 : rot -35:sc= 0.081 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 27 0.601 0.854 0.626 1.00 22.31 N ATOM 2 CA GLN A 27 1.469 1.155 -0.506 1.00 63.21 C ATOM 3 C GLN A 27 1.102 2.496 -1.132 1.00 5.54 C ATOM 4 O GLN A 27 -0.044 2.938 -1.049 1.00 4.42 O ATOM 5 CB GLN A 27 1.376 0.046 -1.556 1.00 51.52 C ATOM 6 CG GLN A 27 2.724 -0.373 -2.119 1.00 61.15 C ATOM 7 CD GLN A 27 3.291 0.641 -3.093 1.00 2.41 C ATOM 8 OE1 GLN A 27 2.864 0.719 -4.245 1.00 65.14 O ATOM 9 NE2 GLN A 27 4.259 1.426 -2.633 1.00 55.55 N ATOM 0 HA GLN A 27 2.494 1.214 -0.140 1.00 63.21 H new ATOM 0 HB2 GLN A 27 0.891 -0.823 -1.112 1.00 51.52 H new ATOM 0 HB3 GLN A 27 0.739 0.384 -2.374 1.00 51.52 H new ATOM 0 HG2 GLN A 27 3.427 -0.516 -1.299 1.00 61.15 H new ATOM 0 HG3 GLN A 27 2.621 -1.335 -2.621 1.00 61.15 H new ATOM 0 HE21 GLN A 27 4.582 1.327 -1.671 1.00 55.55 H new ATOM 0 HE22 GLN A 27 4.679 2.128 -3.242 1.00 55.55 H new ATOM 18 N ASP A 28 2.082 3.140 -1.757 1.00 24.34 N ATOM 19 CA ASP A 28 1.863 4.431 -2.397 1.00 54.31 C ATOM 20 C ASP A 28 1.028 5.345 -1.505 1.00 74.14 C ATOM 21 O ASP A 28 -0.192 5.426 -1.651 1.00 33.34 O ATOM 22 CB ASP A 28 1.169 4.243 -3.748 1.00 4.55 C ATOM 23 CG ASP A 28 1.966 3.362 -4.689 1.00 51.15 C ATOM 24 OD1 ASP A 28 1.350 2.523 -5.380 1.00 44.14 O ATOM 25 OD2 ASP A 28 3.205 3.512 -4.737 1.00 34.05 O ATOM 0 H ASP A 28 3.036 2.788 -1.834 1.00 24.34 H new ATOM 0 HA ASP A 28 2.834 4.899 -2.558 1.00 54.31 H new ATOM 0 HB2 ASP A 28 0.184 3.803 -3.590 1.00 4.55 H new ATOM 0 HB3 ASP A 28 1.012 5.217 -4.212 1.00 4.55 H new ATOM 30 N VAL A 29 1.693 6.031 -0.582 1.00 11.05 N ATOM 31 CA VAL A 29 1.013 6.939 0.334 1.00 55.10 C ATOM 32 C VAL A 29 0.187 7.970 -0.427 1.00 50.32 C ATOM 33 O VAL A 29 -0.636 8.674 0.156 1.00 12.31 O ATOM 34 CB VAL A 29 2.015 7.672 1.246 1.00 74.31 C ATOM 35 CG1 VAL A 29 2.882 6.673 1.997 1.00 41.21 C ATOM 36 CG2 VAL A 29 2.872 8.630 0.433 1.00 30.01 C ATOM 0 H VAL A 29 2.703 5.975 -0.448 1.00 11.05 H new ATOM 0 HA VAL A 29 0.351 6.330 0.950 1.00 55.10 H new ATOM 0 HB VAL A 29 1.456 8.254 1.979 1.00 74.31 H new ATOM 0 HG11 VAL A 29 3.584 7.209 2.636 1.00 41.21 H new ATOM 0 HG12 VAL A 29 2.250 6.031 2.610 1.00 41.21 H new ATOM 0 HG13 VAL A 29 3.435 6.062 1.283 1.00 41.21 H new ATOM 0 HG21 VAL A 29 3.574 9.139 1.093 1.00 30.01 H new ATOM 0 HG22 VAL A 29 3.424 8.072 -0.323 1.00 30.01 H new ATOM 0 HG23 VAL A 29 2.233 9.366 -0.054 1.00 30.01 H new ATOM 46 N ASN A 30 0.413 8.053 -1.734 1.00 41.23 N ATOM 47 CA ASN A 30 -0.310 8.999 -2.577 1.00 32.15 C ATOM 48 C ASN A 30 -1.496 8.323 -3.259 1.00 44.22 C ATOM 49 O ASN A 30 -2.433 8.987 -3.702 1.00 52.52 O ATOM 50 CB ASN A 30 0.626 9.596 -3.629 1.00 1.31 C ATOM 51 CG ASN A 30 1.459 8.539 -4.329 1.00 15.43 C ATOM 52 OD1 ASN A 30 2.669 8.448 -4.121 1.00 14.31 O ATOM 53 ND2 ASN A 30 0.812 7.734 -5.164 1.00 10.42 N ATOM 0 H ASN A 30 1.091 7.477 -2.233 1.00 41.23 H new ATOM 0 HA ASN A 30 -0.687 9.800 -1.941 1.00 32.15 H new ATOM 0 HB2 ASN A 30 0.038 10.139 -4.368 1.00 1.31 H new ATOM 0 HB3 ASN A 30 1.288 10.320 -3.154 1.00 1.31 H new ATOM 0 HD21 ASN A 30 1.319 7.004 -5.664 1.00 10.42 H new ATOM 0 HD22 ASN A 30 -0.192 7.846 -5.305 1.00 10.42 H new ATOM 60 N THR A 31 -1.448 6.997 -3.340 1.00 44.14 N ATOM 61 CA THR A 31 -2.516 6.231 -3.969 1.00 71.30 C ATOM 62 C THR A 31 -3.810 6.332 -3.169 1.00 4.22 C ATOM 63 O THR A 31 -4.867 5.894 -3.622 1.00 3.32 O ATOM 64 CB THR A 31 -2.132 4.746 -4.116 1.00 5.44 C ATOM 65 OG1 THR A 31 -2.958 4.121 -5.104 1.00 13.34 O ATOM 66 CG2 THR A 31 -2.277 4.016 -2.789 1.00 55.01 C ATOM 0 H THR A 31 -0.680 6.431 -2.978 1.00 44.14 H new ATOM 0 HA THR A 31 -2.670 6.659 -4.960 1.00 71.30 H new ATOM 0 HB THR A 31 -1.090 4.692 -4.430 1.00 5.44 H new ATOM 0 HG1 THR A 31 -3.860 4.501 -5.064 1.00 13.34 H new ATOM 0 HG21 THR A 31 -2.001 2.969 -2.917 1.00 55.01 H new ATOM 0 HG22 THR A 31 -1.624 4.476 -2.048 1.00 55.01 H new ATOM 0 HG23 THR A 31 -3.311 4.079 -2.450 1.00 55.01 H new ATOM 74 N ALA A 32 -3.719 6.913 -1.977 1.00 4.10 N ATOM 75 CA ALA A 32 -4.883 7.074 -1.115 1.00 2.31 C ATOM 76 C ALA A 32 -5.017 8.516 -0.638 1.00 0.35 C ATOM 77 O ALA A 32 -6.103 8.958 -0.261 1.00 62.04 O ATOM 78 CB ALA A 32 -4.794 6.129 0.074 1.00 73.21 C ATOM 0 H ALA A 32 -2.851 7.280 -1.587 1.00 4.10 H new ATOM 0 HA ALA A 32 -5.772 6.827 -1.696 1.00 2.31 H new ATOM 0 HB1 ALA A 32 -5.670 6.260 0.709 1.00 73.21 H new ATOM 0 HB2 ALA A 32 -4.755 5.099 -0.282 1.00 73.21 H new ATOM 0 HB3 ALA A 32 -3.894 6.350 0.647 1.00 73.21 H new ATOM 84 N VAL A 33 -3.906 9.246 -0.654 1.00 51.24 N ATOM 85 CA VAL A 33 -3.900 10.639 -0.224 1.00 1.15 C ATOM 86 C VAL A 33 -4.949 11.451 -0.974 1.00 54.21 C ATOM 87 O VAL A 33 -5.242 11.181 -2.139 1.00 4.54 O ATOM 88 CB VAL A 33 -2.518 11.286 -0.435 1.00 72.11 C ATOM 89 CG1 VAL A 33 -2.317 11.648 -1.899 1.00 5.34 C ATOM 90 CG2 VAL A 33 -2.363 12.512 0.452 1.00 25.54 C ATOM 0 H VAL A 33 -2.998 8.895 -0.960 1.00 51.24 H new ATOM 0 HA VAL A 33 -4.136 10.642 0.840 1.00 1.15 H new ATOM 0 HB VAL A 33 -1.751 10.564 -0.155 1.00 72.11 H new ATOM 0 HG11 VAL A 33 -1.336 12.104 -2.030 1.00 5.34 H new ATOM 0 HG12 VAL A 33 -2.383 10.747 -2.509 1.00 5.34 H new ATOM 0 HG13 VAL A 33 -3.089 12.353 -2.209 1.00 5.34 H new ATOM 0 HG21 VAL A 33 -1.381 12.956 0.290 1.00 25.54 H new ATOM 0 HG22 VAL A 33 -3.136 13.240 0.205 1.00 25.54 H new ATOM 0 HG23 VAL A 33 -2.461 12.219 1.497 1.00 25.54 H new ATOM 100 N ALA A 34 -5.513 12.448 -0.299 1.00 21.52 N ATOM 101 CA ALA A 34 -6.529 13.301 -0.902 1.00 45.15 C ATOM 102 C ALA A 34 -6.275 14.769 -0.578 1.00 13.41 C ATOM 103 O ALA A 34 -6.892 15.330 0.328 1.00 21.45 O ATOM 104 CB ALA A 34 -7.915 12.886 -0.432 1.00 4.02 C ATOM 0 H ALA A 34 -5.283 12.684 0.666 1.00 21.52 H new ATOM 0 HA ALA A 34 -6.474 13.180 -1.984 1.00 45.15 H new ATOM 0 HB1 ALA A 34 -8.663 13.532 -0.891 1.00 4.02 H new ATOM 0 HB2 ALA A 34 -8.103 11.852 -0.721 1.00 4.02 H new ATOM 0 HB3 ALA A 34 -7.974 12.976 0.653 1.00 4.02 H new ATOM 110 N TRP A 35 -5.365 15.386 -1.322 1.00 40.34 N ATOM 111 CA TRP A 35 -5.030 16.790 -1.112 1.00 40.35 C ATOM 112 C TRP A 35 -6.048 17.700 -1.791 1.00 11.23 C ATOM 113 O TRP A 35 -6.365 17.526 -2.967 1.00 73.55 O ATOM 114 CB TRP A 35 -3.627 17.087 -1.646 1.00 75.52 C ATOM 115 CG TRP A 35 -2.534 16.531 -0.784 1.00 53.51 C ATOM 116 CD1 TRP A 35 -2.586 16.308 0.562 1.00 1.12 C ATOM 117 CD2 TRP A 35 -1.227 16.132 -1.209 1.00 61.13 C ATOM 118 NE1 TRP A 35 -1.389 15.794 1.000 1.00 71.34 N ATOM 119 CE2 TRP A 35 -0.539 15.675 -0.068 1.00 51.20 C ATOM 120 CE3 TRP A 35 -0.571 16.113 -2.443 1.00 51.41 C ATOM 121 CZ2 TRP A 35 0.771 15.208 -0.126 1.00 61.44 C ATOM 122 CZ3 TRP A 35 0.729 15.649 -2.499 1.00 43.33 C ATOM 123 CH2 TRP A 35 1.389 15.201 -1.347 1.00 60.23 C ATOM 0 H TRP A 35 -4.846 14.937 -2.076 1.00 40.34 H new ATOM 0 HA TRP A 35 -5.052 16.986 -0.040 1.00 40.35 H new ATOM 0 HB2 TRP A 35 -3.533 16.674 -2.651 1.00 75.52 H new ATOM 0 HB3 TRP A 35 -3.499 18.166 -1.731 1.00 75.52 H new ATOM 0 HD1 TRP A 35 -3.442 16.506 1.190 1.00 1.12 H new ATOM 0 HE1 TRP A 35 -1.169 15.542 1.964 1.00 71.34 H new ATOM 0 HE3 TRP A 35 -1.071 16.455 -3.337 1.00 51.41 H new ATOM 0 HZ2 TRP A 35 1.282 14.863 0.761 1.00 61.44 H new ATOM 0 HZ3 TRP A 35 1.246 15.631 -3.447 1.00 43.33 H new ATOM 0 HH2 TRP A 35 2.405 14.843 -1.424 1.00 60.23 H new TER 134 TRP A 35