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= -0.0547 X(o=-0.055,f=-0.004) USER MOD Single : A 30 ASN : amide:sc= -0.174 X(o=-0.17,f=-0.35) USER MOD Single : A 31 THR OG1 : rot -32:sc= 0.127 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 27 0.196 0.337 -3.491 1.00 52.41 N ATOM 2 CA GLN A 27 0.504 0.368 -2.066 1.00 62.33 C ATOM 3 C GLN A 27 1.262 1.639 -1.700 1.00 44.43 C ATOM 4 O GLN A 27 2.027 1.662 -0.735 1.00 54.34 O ATOM 5 CB GLN A 27 1.327 -0.861 -1.675 1.00 33.12 C ATOM 6 CG GLN A 27 0.793 -2.161 -2.255 1.00 51.32 C ATOM 7 CD GLN A 27 1.549 -2.601 -3.494 1.00 14.34 C ATOM 8 OE1 GLN A 27 2.644 -3.156 -3.402 1.00 73.10 O ATOM 9 NE2 GLN A 27 0.966 -2.354 -4.661 1.00 64.44 N ATOM 0 HA GLN A 27 -0.437 0.358 -1.516 1.00 62.33 H new ATOM 0 HB2 GLN A 27 2.355 -0.720 -2.007 1.00 33.12 H new ATOM 0 HB3 GLN A 27 1.351 -0.941 -0.588 1.00 33.12 H new ATOM 0 HG2 GLN A 27 0.854 -2.944 -1.499 1.00 51.32 H new ATOM 0 HG3 GLN A 27 -0.262 -2.038 -2.502 1.00 51.32 H new ATOM 0 HE21 GLN A 27 0.057 -1.891 -4.689 1.00 64.44 H new ATOM 0 HE22 GLN A 27 1.427 -2.627 -5.529 1.00 64.44 H new ATOM 18 N ASP A 28 1.046 2.695 -2.477 1.00 1.20 N ATOM 19 CA ASP A 28 1.709 3.971 -2.234 1.00 54.52 C ATOM 20 C ASP A 28 0.915 4.815 -1.242 1.00 2.45 C ATOM 21 O ASP A 28 -0.013 5.530 -1.621 1.00 20.24 O ATOM 22 CB ASP A 28 1.885 4.737 -3.547 1.00 32.33 C ATOM 23 CG ASP A 28 2.954 4.128 -4.433 1.00 2.35 C ATOM 24 OD1 ASP A 28 4.116 4.035 -3.982 1.00 74.05 O ATOM 25 OD2 ASP A 28 2.630 3.745 -5.576 1.00 34.34 O ATOM 0 H ASP A 28 0.417 2.693 -3.280 1.00 1.20 H new ATOM 0 HA ASP A 28 2.691 3.767 -1.807 1.00 54.52 H new ATOM 0 HB2 ASP A 28 0.937 4.753 -4.085 1.00 32.33 H new ATOM 0 HB3 ASP A 28 2.145 5.773 -3.328 1.00 32.33 H new ATOM 30 N VAL A 29 1.286 4.727 0.032 1.00 43.11 N ATOM 31 CA VAL A 29 0.610 5.482 1.080 1.00 53.45 C ATOM 32 C VAL A 29 0.583 6.971 0.754 1.00 40.45 C ATOM 33 O VAL A 29 -0.154 7.739 1.371 1.00 42.11 O ATOM 34 CB VAL A 29 1.290 5.279 2.446 1.00 0.44 C ATOM 35 CG1 VAL A 29 2.762 5.655 2.371 1.00 0.34 C ATOM 36 CG2 VAL A 29 0.579 6.088 3.520 1.00 13.44 C ATOM 0 H VAL A 29 2.052 4.140 0.363 1.00 43.11 H new ATOM 0 HA VAL A 29 -0.412 5.106 1.132 1.00 53.45 H new ATOM 0 HB VAL A 29 1.222 4.224 2.713 1.00 0.44 H new ATOM 0 HG11 VAL A 29 3.226 5.505 3.346 1.00 0.34 H new ATOM 0 HG12 VAL A 29 3.260 5.028 1.632 1.00 0.34 H new ATOM 0 HG13 VAL A 29 2.856 6.702 2.082 1.00 0.34 H new ATOM 0 HG21 VAL A 29 1.073 5.933 4.479 1.00 13.44 H new ATOM 0 HG22 VAL A 29 0.614 7.146 3.261 1.00 13.44 H new ATOM 0 HG23 VAL A 29 -0.460 5.766 3.590 1.00 13.44 H new ATOM 46 N ASN A 30 1.392 7.373 -0.222 1.00 30.33 N ATOM 47 CA ASN A 30 1.461 8.771 -0.630 1.00 63.15 C ATOM 48 C ASN A 30 0.582 9.025 -1.851 1.00 63.03 C ATOM 49 O ASN A 30 0.209 10.163 -2.136 1.00 40.51 O ATOM 50 CB ASN A 30 2.908 9.162 -0.939 1.00 52.52 C ATOM 51 CG ASN A 30 3.562 8.221 -1.932 1.00 43.30 C ATOM 52 OD1 ASN A 30 3.325 8.309 -3.137 1.00 2.41 O ATOM 53 ND2 ASN A 30 4.391 7.314 -1.429 1.00 32.31 N ATOM 0 H ASN A 30 2.008 6.750 -0.744 1.00 30.33 H new ATOM 0 HA ASN A 30 1.094 9.383 0.194 1.00 63.15 H new ATOM 0 HB2 ASN A 30 2.930 10.177 -1.336 1.00 52.52 H new ATOM 0 HB3 ASN A 30 3.485 9.168 -0.014 1.00 52.52 H new ATOM 0 HD21 ASN A 30 4.861 6.654 -2.048 1.00 32.31 H new ATOM 0 HD22 ASN A 30 4.558 7.278 -0.423 1.00 32.31 H new ATOM 60 N THR A 31 0.254 7.956 -2.570 1.00 71.13 N ATOM 61 CA THR A 31 -0.580 8.062 -3.760 1.00 54.15 C ATOM 62 C THR A 31 -2.003 8.476 -3.400 1.00 24.52 C ATOM 63 O THR A 31 -2.817 8.763 -4.277 1.00 4.43 O ATOM 64 CB THR A 31 -0.626 6.732 -4.535 1.00 64.44 C ATOM 65 OG1 THR A 31 -1.116 6.954 -5.862 1.00 71.12 O ATOM 66 CG2 THR A 31 -1.512 5.721 -3.824 1.00 74.10 C ATOM 0 H THR A 31 0.554 7.007 -2.348 1.00 71.13 H new ATOM 0 HA THR A 31 -0.130 8.827 -4.393 1.00 54.15 H new ATOM 0 HB THR A 31 0.387 6.332 -4.585 1.00 64.44 H new ATOM 0 HG1 THR A 31 -1.761 7.692 -5.853 1.00 71.12 H new ATOM 0 HG21 THR A 31 -1.529 4.790 -4.390 1.00 74.10 H new ATOM 0 HG22 THR A 31 -1.119 5.531 -2.825 1.00 74.10 H new ATOM 0 HG23 THR A 31 -2.525 6.116 -3.746 1.00 74.10 H new ATOM 74 N ALA A 32 -2.295 8.503 -2.104 1.00 12.43 N ATOM 75 CA ALA A 32 -3.619 8.885 -1.627 1.00 60.54 C ATOM 76 C ALA A 32 -3.527 9.967 -0.557 1.00 63.30 C ATOM 77 O ALA A 32 -4.469 10.731 -0.349 1.00 75.34 O ATOM 78 CB ALA A 32 -4.356 7.668 -1.088 1.00 74.33 C ATOM 0 H ALA A 32 -1.633 8.265 -1.365 1.00 12.43 H new ATOM 0 HA ALA A 32 -4.178 9.292 -2.469 1.00 60.54 H new ATOM 0 HB1 ALA A 32 -5.343 7.967 -0.735 1.00 74.33 H new ATOM 0 HB2 ALA A 32 -4.463 6.927 -1.880 1.00 74.33 H new ATOM 0 HB3 ALA A 32 -3.791 7.237 -0.262 1.00 74.33 H new ATOM 84 N VAL A 33 -2.385 10.026 0.121 1.00 0.11 N ATOM 85 CA VAL A 33 -2.170 11.015 1.170 1.00 4.34 C ATOM 86 C VAL A 33 -2.423 12.427 0.655 1.00 41.43 C ATOM 87 O VAL A 33 -2.773 13.325 1.420 1.00 13.11 O ATOM 88 CB VAL A 33 -0.738 10.935 1.732 1.00 23.11 C ATOM 89 CG1 VAL A 33 0.247 11.602 0.783 1.00 35.13 C ATOM 90 CG2 VAL A 33 -0.672 11.568 3.114 1.00 65.03 C ATOM 0 H VAL A 33 -1.595 9.401 -0.038 1.00 0.11 H new ATOM 0 HA VAL A 33 -2.879 10.790 1.967 1.00 4.34 H new ATOM 0 HB VAL A 33 -0.461 9.885 1.825 1.00 23.11 H new ATOM 0 HG11 VAL A 33 1.253 11.535 1.197 1.00 35.13 H new ATOM 0 HG12 VAL A 33 0.218 11.099 -0.184 1.00 35.13 H new ATOM 0 HG13 VAL A 33 -0.024 12.650 0.655 1.00 35.13 H new ATOM 0 HG21 VAL A 33 0.347 11.503 3.496 1.00 65.03 H new ATOM 0 HG22 VAL A 33 -0.969 12.615 3.049 1.00 65.03 H new ATOM 0 HG23 VAL A 33 -1.347 11.041 3.788 1.00 65.03 H new ATOM 100 N ALA A 34 -2.244 12.617 -0.648 1.00 64.45 N ATOM 101 CA ALA A 34 -2.455 13.919 -1.268 1.00 11.25 C ATOM 102 C ALA A 34 -3.910 14.097 -1.690 1.00 24.33 C ATOM 103 O ALA A 34 -4.536 13.167 -2.199 1.00 3.02 O ATOM 104 CB ALA A 34 -1.531 14.091 -2.464 1.00 74.13 C ATOM 0 H ALA A 34 -1.953 11.884 -1.295 1.00 64.45 H new ATOM 0 HA ALA A 34 -2.222 14.687 -0.530 1.00 11.25 H new ATOM 0 HB1 ALA A 34 -1.700 15.068 -2.917 1.00 74.13 H new ATOM 0 HB2 ALA A 34 -0.494 14.017 -2.136 1.00 74.13 H new ATOM 0 HB3 ALA A 34 -1.736 13.311 -3.197 1.00 74.13 H new ATOM 110 N TRP A 35 -4.441 15.295 -1.474 1.00 60.54 N ATOM 111 CA TRP A 35 -5.823 15.593 -1.832 1.00 71.14 C ATOM 112 C TRP A 35 -6.791 14.722 -1.039 1.00 60.11 C ATOM 113 O TRP A 35 -7.150 13.625 -1.469 1.00 14.44 O ATOM 114 CB TRP A 35 -6.040 15.383 -3.332 1.00 20.32 C ATOM 115 CG TRP A 35 -6.324 16.653 -4.075 1.00 21.02 C ATOM 116 CD1 TRP A 35 -5.464 17.339 -4.884 1.00 63.10 C ATOM 117 CD2 TRP A 35 -7.552 17.390 -4.075 1.00 24.50 C ATOM 118 NE1 TRP A 35 -6.083 18.458 -5.387 1.00 61.42 N ATOM 119 CE2 TRP A 35 -7.364 18.511 -4.907 1.00 35.12 C ATOM 120 CE3 TRP A 35 -8.791 17.210 -3.455 1.00 52.04 C ATOM 121 CZ2 TRP A 35 -8.371 19.447 -5.132 1.00 23.43 C ATOM 122 CZ3 TRP A 35 -9.789 18.140 -3.679 1.00 63.34 C ATOM 123 CH2 TRP A 35 -9.574 19.246 -4.512 1.00 53.03 C ATOM 0 H TRP A 35 -3.936 16.075 -1.053 1.00 60.54 H new ATOM 0 HA TRP A 35 -6.018 16.637 -1.586 1.00 71.14 H new ATOM 0 HB2 TRP A 35 -5.154 14.912 -3.757 1.00 20.32 H new ATOM 0 HB3 TRP A 35 -6.870 14.692 -3.478 1.00 20.32 H new ATOM 0 HD1 TRP A 35 -4.447 17.045 -5.097 1.00 63.10 H new ATOM 0 HE1 TRP A 35 -5.657 19.139 -6.016 1.00 61.42 H new ATOM 0 HE3 TRP A 35 -8.966 16.360 -2.812 1.00 52.04 H new ATOM 0 HZ2 TRP A 35 -8.208 20.301 -5.773 1.00 23.43 H new ATOM 0 HZ3 TRP A 35 -10.750 18.012 -3.204 1.00 63.34 H new ATOM 0 HH2 TRP A 35 -10.374 19.954 -4.668 1.00 53.03 H new TER 134 TRP A 35