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= -0.161 K(o=-0.16,f=-2.2!) USER MOD Single : A 30 ASN : amide:sc=-0.00859 X(o=-0.0086,f=-0.11) USER MOD Single : A 31 THR OG1 : rot -29:sc= 0.153 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 27 1.329 0.000 0.000 1.00 1.00 N ATOM 2 CA GLN A 27 2.092 0.001 -1.242 1.00 65.33 C ATOM 3 C GLN A 27 2.533 1.414 -1.610 1.00 23.24 C ATOM 4 O GLN A 27 3.643 1.620 -2.100 1.00 43.52 O ATOM 5 CB GLN A 27 1.260 -0.598 -2.377 1.00 40.15 C ATOM 6 CG GLN A 27 2.025 -0.739 -3.684 1.00 12.03 C ATOM 7 CD GLN A 27 1.547 -1.912 -4.516 1.00 74.40 C ATOM 8 OE1 GLN A 27 0.654 -2.656 -4.107 1.00 50.52 O ATOM 9 NE2 GLN A 27 2.139 -2.085 -5.692 1.00 25.24 N ATOM 0 HA GLN A 27 2.982 -0.610 -1.092 1.00 65.33 H new ATOM 0 HB2 GLN A 27 0.896 -1.579 -2.071 1.00 40.15 H new ATOM 0 HB3 GLN A 27 0.384 0.029 -2.544 1.00 40.15 H new ATOM 0 HG2 GLN A 27 1.920 0.179 -4.263 1.00 12.03 H new ATOM 0 HG3 GLN A 27 3.086 -0.860 -3.468 1.00 12.03 H new ATOM 0 HE21 GLN A 27 2.874 -1.445 -5.992 1.00 25.24 H new ATOM 0 HE22 GLN A 27 1.858 -2.858 -6.296 1.00 25.24 H new ATOM 18 N ASP A 28 1.657 2.383 -1.369 1.00 72.33 N ATOM 19 CA ASP A 28 1.956 3.777 -1.674 1.00 52.11 C ATOM 20 C ASP A 28 1.109 4.714 -0.818 1.00 41.04 C ATOM 21 O ASP A 28 -0.029 5.031 -1.166 1.00 22.44 O ATOM 22 CB ASP A 28 1.712 4.061 -3.157 1.00 70.32 C ATOM 23 CG ASP A 28 2.764 3.430 -4.048 1.00 21.31 C ATOM 24 OD1 ASP A 28 2.444 2.434 -4.731 1.00 41.32 O ATOM 25 OD2 ASP A 28 3.907 3.932 -4.062 1.00 62.24 O ATOM 0 H ASP A 28 0.734 2.229 -0.963 1.00 72.33 H new ATOM 0 HA ASP A 28 3.007 3.956 -1.446 1.00 52.11 H new ATOM 0 HB2 ASP A 28 0.728 3.685 -3.439 1.00 70.32 H new ATOM 0 HB3 ASP A 28 1.700 5.139 -3.320 1.00 70.32 H new ATOM 30 N VAL A 29 1.672 5.154 0.303 1.00 73.13 N ATOM 31 CA VAL A 29 0.969 6.055 1.208 1.00 31.35 C ATOM 32 C VAL A 29 0.476 7.297 0.475 1.00 33.20 C ATOM 33 O VAL A 29 -0.345 8.051 0.994 1.00 15.43 O ATOM 34 CB VAL A 29 1.870 6.488 2.380 1.00 33.34 C ATOM 35 CG1 VAL A 29 2.411 5.271 3.116 1.00 42.23 C ATOM 36 CG2 VAL A 29 3.005 7.369 1.882 1.00 63.43 C ATOM 0 H VAL A 29 2.613 4.901 0.606 1.00 73.13 H new ATOM 0 HA VAL A 29 0.113 5.505 1.600 1.00 31.35 H new ATOM 0 HB VAL A 29 1.271 7.069 3.081 1.00 33.34 H new ATOM 0 HG11 VAL A 29 3.045 5.597 3.941 1.00 42.23 H new ATOM 0 HG12 VAL A 29 1.580 4.683 3.507 1.00 42.23 H new ATOM 0 HG13 VAL A 29 2.995 4.660 2.428 1.00 42.23 H new ATOM 0 HG21 VAL A 29 3.631 7.666 2.723 1.00 63.43 H new ATOM 0 HG22 VAL A 29 3.605 6.815 1.160 1.00 63.43 H new ATOM 0 HG23 VAL A 29 2.593 8.258 1.405 1.00 63.43 H new ATOM 46 N ASN A 30 0.983 7.502 -0.736 1.00 54.43 N ATOM 47 CA ASN A 30 0.593 8.654 -1.542 1.00 65.13 C ATOM 48 C ASN A 30 -0.490 8.274 -2.547 1.00 31.52 C ATOM 49 O ASN A 30 -1.207 9.133 -3.060 1.00 1.51 O ATOM 50 CB ASN A 30 1.809 9.222 -2.277 1.00 40.43 C ATOM 51 CG ASN A 30 2.432 10.395 -1.544 1.00 74.11 C ATOM 52 OD1 ASN A 30 3.146 10.216 -0.557 1.00 75.03 O ATOM 53 ND2 ASN A 30 2.163 11.603 -2.025 1.00 12.21 N ATOM 0 H ASN A 30 1.664 6.887 -1.181 1.00 54.43 H new ATOM 0 HA ASN A 30 0.192 9.415 -0.873 1.00 65.13 H new ATOM 0 HB2 ASN A 30 2.555 8.437 -2.401 1.00 40.43 H new ATOM 0 HB3 ASN A 30 1.511 9.539 -3.276 1.00 40.43 H new ATOM 0 HD21 ASN A 30 2.554 12.430 -1.574 1.00 12.21 H new ATOM 0 HD22 ASN A 30 1.566 11.704 -2.846 1.00 12.21 H new ATOM 60 N THR A 31 -0.605 6.978 -2.823 1.00 43.24 N ATOM 61 CA THR A 31 -1.600 6.483 -3.766 1.00 43.13 C ATOM 62 C THR A 31 -3.012 6.673 -3.225 1.00 71.03 C ATOM 63 O THR A 31 -3.993 6.455 -3.935 1.00 53.44 O ATOM 64 CB THR A 31 -1.380 4.992 -4.084 1.00 22.03 C ATOM 65 OG1 THR A 31 -2.102 4.631 -5.266 1.00 51.23 O ATOM 66 CG2 THR A 31 -1.831 4.119 -2.922 1.00 44.30 C ATOM 0 H THR A 31 -0.021 6.253 -2.407 1.00 43.24 H new ATOM 0 HA THR A 31 -1.484 7.063 -4.682 1.00 43.13 H new ATOM 0 HB THR A 31 -0.314 4.832 -4.247 1.00 22.03 H new ATOM 0 HG1 THR A 31 -2.896 5.199 -5.351 1.00 51.23 H new ATOM 0 HG21 THR A 31 -1.666 3.070 -3.169 1.00 44.30 H new ATOM 0 HG22 THR A 31 -1.259 4.376 -2.030 1.00 44.30 H new ATOM 0 HG23 THR A 31 -2.892 4.285 -2.733 1.00 44.30 H new ATOM 74 N ALA A 32 -3.108 7.081 -1.964 1.00 61.30 N ATOM 75 CA ALA A 32 -4.401 7.302 -1.329 1.00 10.40 C ATOM 76 C ALA A 32 -4.463 8.679 -0.677 1.00 14.51 C ATOM 77 O ALA A 32 -5.543 9.243 -0.496 1.00 3.52 O ATOM 78 CB ALA A 32 -4.677 6.216 -0.300 1.00 41.10 C ATOM 0 H ALA A 32 -2.305 7.265 -1.362 1.00 61.30 H new ATOM 0 HA ALA A 32 -5.169 7.259 -2.101 1.00 10.40 H new ATOM 0 HB1 ALA A 32 -5.646 6.394 0.166 1.00 41.10 H new ATOM 0 HB2 ALA A 32 -4.684 5.243 -0.791 1.00 41.10 H new ATOM 0 HB3 ALA A 32 -3.899 6.232 0.463 1.00 41.10 H new ATOM 84 N VAL A 33 -3.299 9.216 -0.325 1.00 32.11 N ATOM 85 CA VAL A 33 -3.222 10.528 0.307 1.00 63.40 C ATOM 86 C VAL A 33 -3.933 11.584 -0.531 1.00 14.04 C ATOM 87 O VAL A 33 -3.904 11.540 -1.760 1.00 63.40 O ATOM 88 CB VAL A 33 -1.760 10.960 0.525 1.00 45.24 C ATOM 89 CG1 VAL A 33 -1.150 11.457 -0.777 1.00 52.43 C ATOM 90 CG2 VAL A 33 -1.676 12.028 1.604 1.00 4.44 C ATOM 0 H VAL A 33 -2.396 8.763 -0.467 1.00 32.11 H new ATOM 0 HA VAL A 33 -3.716 10.443 1.275 1.00 63.40 H new ATOM 0 HB VAL A 33 -1.189 10.093 0.858 1.00 45.24 H new ATOM 0 HG11 VAL A 33 -0.117 11.758 -0.603 1.00 52.43 H new ATOM 0 HG12 VAL A 33 -1.176 10.659 -1.519 1.00 52.43 H new ATOM 0 HG13 VAL A 33 -1.720 12.311 -1.143 1.00 52.43 H new ATOM 0 HG21 VAL A 33 -0.636 12.322 1.745 1.00 4.44 H new ATOM 0 HG22 VAL A 33 -2.261 12.897 1.302 1.00 4.44 H new ATOM 0 HG23 VAL A 33 -2.071 11.632 2.539 1.00 4.44 H new ATOM 100 N ALA A 34 -4.573 12.534 0.144 1.00 43.00 N ATOM 101 CA ALA A 34 -5.290 13.604 -0.538 1.00 34.11 C ATOM 102 C ALA A 34 -4.997 14.957 0.102 1.00 33.52 C ATOM 103 O ALA A 34 -4.799 15.050 1.313 1.00 2.35 O ATOM 104 CB ALA A 34 -6.786 13.326 -0.528 1.00 33.03 C ATOM 0 H ALA A 34 -4.609 12.584 1.162 1.00 43.00 H new ATOM 0 HA ALA A 34 -4.944 13.638 -1.571 1.00 34.11 H new ATOM 0 HB1 ALA A 34 -7.309 14.133 -1.041 1.00 33.03 H new ATOM 0 HB2 ALA A 34 -6.984 12.383 -1.038 1.00 33.03 H new ATOM 0 HB3 ALA A 34 -7.137 13.262 0.502 1.00 33.03 H new ATOM 110 N TRP A 35 -4.971 16.000 -0.718 1.00 51.52 N ATOM 111 CA TRP A 35 -4.701 17.348 -0.231 1.00 51.50 C ATOM 112 C TRP A 35 -5.999 18.120 -0.018 1.00 4.25 C ATOM 113 O TRP A 35 -5.993 19.229 0.518 1.00 44.03 O ATOM 114 CB TRP A 35 -3.803 18.099 -1.216 1.00 72.42 C ATOM 115 CG TRP A 35 -4.386 18.198 -2.593 1.00 40.55 C ATOM 116 CD1 TRP A 35 -5.463 18.946 -2.975 1.00 50.34 C ATOM 117 CD2 TRP A 35 -3.924 17.526 -3.770 1.00 51.22 C ATOM 118 NE1 TRP A 35 -5.699 18.779 -4.319 1.00 4.32 N ATOM 119 CE2 TRP A 35 -4.768 17.914 -4.830 1.00 22.24 C ATOM 120 CE3 TRP A 35 -2.879 16.637 -4.033 1.00 20.54 C ATOM 121 CZ2 TRP A 35 -4.597 17.440 -6.128 1.00 15.42 C ATOM 122 CZ3 TRP A 35 -2.711 16.167 -5.322 1.00 14.44 C ATOM 123 CH2 TRP A 35 -3.566 16.570 -6.356 1.00 52.32 C ATOM 0 H TRP A 35 -5.133 15.939 -1.723 1.00 51.52 H new ATOM 0 HA TRP A 35 -4.188 17.265 0.727 1.00 51.50 H new ATOM 0 HB2 TRP A 35 -3.617 19.103 -0.835 1.00 72.42 H new ATOM 0 HB3 TRP A 35 -2.838 17.596 -1.273 1.00 72.42 H new ATOM 0 HD1 TRP A 35 -6.044 19.576 -2.318 1.00 50.34 H new ATOM 0 HE1 TRP A 35 -6.446 19.227 -4.850 1.00 4.32 H new ATOM 0 HE3 TRP A 35 -2.214 16.322 -3.243 1.00 20.54 H new ATOM 0 HZ2 TRP A 35 -5.255 17.748 -6.927 1.00 15.42 H new ATOM 0 HZ3 TRP A 35 -1.907 15.478 -5.536 1.00 14.44 H new ATOM 0 HH2 TRP A 35 -3.408 16.186 -7.353 1.00 52.32 H new TER 134 TRP A 35