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= -1.57 X(o=-1.6,f=-2) USER MOD Single : A 30 ASN : amide:sc= -0.077 X(o=-0.077,f=-0.0043) USER MOD Single : A 31 THR OG1 : rot -45:sc= 0.062 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 27 0.771 0.441 -0.047 1.00 33.41 N ATOM 2 CA GLN A 27 1.340 0.845 -1.327 1.00 73.11 C ATOM 3 C GLN A 27 1.052 2.316 -1.610 1.00 63.44 C ATOM 4 O GLN A 27 -0.061 2.794 -1.394 1.00 34.45 O ATOM 5 CB GLN A 27 0.779 -0.023 -2.455 1.00 62.01 C ATOM 6 CG GLN A 27 1.845 -0.557 -3.399 1.00 32.35 C ATOM 7 CD GLN A 27 2.660 0.546 -4.044 1.00 13.45 C ATOM 8 OE1 GLN A 27 2.280 1.088 -5.082 1.00 63.13 O ATOM 9 NE2 GLN A 27 3.787 0.886 -3.430 1.00 10.44 N ATOM 0 HA GLN A 27 2.420 0.708 -1.276 1.00 73.11 H new ATOM 0 HB2 GLN A 27 0.236 -0.863 -2.021 1.00 62.01 H new ATOM 0 HB3 GLN A 27 0.058 0.561 -3.027 1.00 62.01 H new ATOM 0 HG2 GLN A 27 2.511 -1.222 -2.849 1.00 32.35 H new ATOM 0 HG3 GLN A 27 1.370 -1.154 -4.177 1.00 32.35 H new ATOM 0 HE21 GLN A 27 4.064 0.410 -2.571 1.00 10.44 H new ATOM 0 HE22 GLN A 27 4.376 1.623 -3.817 1.00 10.44 H new ATOM 18 N ASP A 28 2.063 3.028 -2.096 1.00 22.05 N ATOM 19 CA ASP A 28 1.919 4.445 -2.409 1.00 70.23 C ATOM 20 C ASP A 28 1.158 5.171 -1.305 1.00 13.31 C ATOM 21 O ASP A 28 -0.056 5.357 -1.392 1.00 33.22 O ATOM 22 CB ASP A 28 1.196 4.622 -3.746 1.00 4.14 C ATOM 23 CG ASP A 28 1.921 3.941 -4.890 1.00 54.13 C ATOM 24 OD1 ASP A 28 3.165 3.851 -4.836 1.00 2.14 O ATOM 25 OD2 ASP A 28 1.243 3.497 -5.840 1.00 52.33 O ATOM 0 H ASP A 28 2.991 2.647 -2.282 1.00 22.05 H new ATOM 0 HA ASP A 28 2.916 4.879 -2.483 1.00 70.23 H new ATOM 0 HB2 ASP A 28 0.187 4.217 -3.667 1.00 4.14 H new ATOM 0 HB3 ASP A 28 1.097 5.685 -3.964 1.00 4.14 H new ATOM 30 N VAL A 29 1.879 5.580 -0.266 1.00 20.43 N ATOM 31 CA VAL A 29 1.272 6.286 0.856 1.00 30.21 C ATOM 32 C VAL A 29 0.505 7.515 0.381 1.00 32.25 C ATOM 33 O VAL A 29 -0.263 8.110 1.137 1.00 64.32 O ATOM 34 CB VAL A 29 2.332 6.722 1.885 1.00 62.31 C ATOM 35 CG1 VAL A 29 3.144 5.524 2.356 1.00 55.32 C ATOM 36 CG2 VAL A 29 3.239 7.791 1.295 1.00 55.44 C ATOM 0 H VAL A 29 2.885 5.434 -0.178 1.00 20.43 H new ATOM 0 HA VAL A 29 0.580 5.590 1.331 1.00 30.21 H new ATOM 0 HB VAL A 29 1.821 7.147 2.749 1.00 62.31 H new ATOM 0 HG11 VAL A 29 3.888 5.851 3.082 1.00 55.32 H new ATOM 0 HG12 VAL A 29 2.480 4.794 2.820 1.00 55.32 H new ATOM 0 HG13 VAL A 29 3.646 5.067 1.503 1.00 55.32 H new ATOM 0 HG21 VAL A 29 3.982 8.087 2.036 1.00 55.44 H new ATOM 0 HG22 VAL A 29 3.743 7.394 0.414 1.00 55.44 H new ATOM 0 HG23 VAL A 29 2.643 8.658 1.012 1.00 55.44 H new ATOM 46 N ASN A 30 0.718 7.889 -0.876 1.00 14.31 N ATOM 47 CA ASN A 30 0.046 9.048 -1.452 1.00 53.32 C ATOM 48 C ASN A 30 -1.191 8.625 -2.239 1.00 64.44 C ATOM 49 O ASN A 30 -2.089 9.429 -2.487 1.00 52.53 O ATOM 50 CB ASN A 30 1.004 9.819 -2.362 1.00 41.23 C ATOM 51 CG ASN A 30 1.118 9.198 -3.741 1.00 33.10 C ATOM 52 OD1 ASN A 30 1.895 8.267 -3.952 1.00 71.22 O ATOM 53 ND2 ASN A 30 0.341 9.712 -4.687 1.00 50.14 N ATOM 0 H ASN A 30 1.350 7.407 -1.515 1.00 14.31 H new ATOM 0 HA ASN A 30 -0.270 9.697 -0.635 1.00 53.32 H new ATOM 0 HB2 ASN A 30 0.660 10.849 -2.458 1.00 41.23 H new ATOM 0 HB3 ASN A 30 1.991 9.854 -1.900 1.00 41.23 H new ATOM 0 HD21 ASN A 30 0.373 9.335 -5.634 1.00 50.14 H new ATOM 0 HD22 ASN A 30 -0.288 10.484 -4.467 1.00 50.14 H new ATOM 60 N THR A 31 -1.230 7.354 -2.630 1.00 53.41 N ATOM 61 CA THR A 31 -2.355 6.823 -3.389 1.00 51.13 C ATOM 62 C THR A 31 -3.628 6.810 -2.550 1.00 42.44 C ATOM 63 O THR A 31 -4.717 6.556 -3.062 1.00 74.44 O ATOM 64 CB THR A 31 -2.070 5.395 -3.891 1.00 20.35 C ATOM 65 OG1 THR A 31 -2.949 5.071 -4.973 1.00 75.31 O ATOM 66 CG2 THR A 31 -2.244 4.383 -2.768 1.00 74.44 C ATOM 0 H THR A 31 -0.495 6.674 -2.433 1.00 53.41 H new ATOM 0 HA THR A 31 -2.496 7.481 -4.247 1.00 51.13 H new ATOM 0 HB THR A 31 -1.038 5.355 -4.239 1.00 20.35 H new ATOM 0 HG1 THR A 31 -3.862 5.345 -4.746 1.00 75.31 H new ATOM 0 HG21 THR A 31 -2.038 3.381 -3.146 1.00 74.44 H new ATOM 0 HG22 THR A 31 -1.552 4.615 -1.958 1.00 74.44 H new ATOM 0 HG23 THR A 31 -3.267 4.426 -2.394 1.00 74.44 H new ATOM 74 N ALA A 32 -3.482 7.088 -1.259 1.00 34.32 N ATOM 75 CA ALA A 32 -4.621 7.111 -0.349 1.00 73.34 C ATOM 76 C ALA A 32 -4.655 8.405 0.456 1.00 5.01 C ATOM 77 O ALA A 32 -5.704 8.809 0.958 1.00 43.23 O ATOM 78 CB ALA A 32 -4.578 5.908 0.582 1.00 44.23 C ATOM 0 H ALA A 32 -2.586 7.300 -0.819 1.00 34.32 H new ATOM 0 HA ALA A 32 -5.532 7.062 -0.946 1.00 73.34 H new ATOM 0 HB1 ALA A 32 -5.434 5.938 1.256 1.00 44.23 H new ATOM 0 HB2 ALA A 32 -4.612 4.991 -0.006 1.00 44.23 H new ATOM 0 HB3 ALA A 32 -3.657 5.932 1.165 1.00 44.23 H new ATOM 84 N VAL A 33 -3.499 9.051 0.577 1.00 12.22 N ATOM 85 CA VAL A 33 -3.396 10.301 1.322 1.00 74.52 C ATOM 86 C VAL A 33 -4.401 11.328 0.813 1.00 33.10 C ATOM 87 O VAL A 33 -4.827 12.214 1.553 1.00 3.30 O ATOM 88 CB VAL A 33 -1.979 10.895 1.228 1.00 44.05 C ATOM 89 CG1 VAL A 33 -1.774 11.579 -0.116 1.00 33.32 C ATOM 90 CG2 VAL A 33 -1.731 11.866 2.372 1.00 32.23 C ATOM 0 H VAL A 33 -2.621 8.730 0.169 1.00 12.22 H new ATOM 0 HA VAL A 33 -3.615 10.068 2.364 1.00 74.52 H new ATOM 0 HB VAL A 33 -1.258 10.082 1.309 1.00 44.05 H new ATOM 0 HG11 VAL A 33 -0.767 11.993 -0.164 1.00 33.32 H new ATOM 0 HG12 VAL A 33 -1.906 10.853 -0.918 1.00 33.32 H new ATOM 0 HG13 VAL A 33 -2.502 12.382 -0.230 1.00 33.32 H new ATOM 0 HG21 VAL A 33 -0.724 12.276 2.289 1.00 32.23 H new ATOM 0 HG22 VAL A 33 -2.458 12.677 2.325 1.00 32.23 H new ATOM 0 HG23 VAL A 33 -1.832 11.342 3.322 1.00 32.23 H new ATOM 100 N ALA A 34 -4.777 11.202 -0.455 1.00 72.15 N ATOM 101 CA ALA A 34 -5.734 12.118 -1.063 1.00 73.02 C ATOM 102 C ALA A 34 -5.183 13.539 -1.106 1.00 11.13 C ATOM 103 O ALA A 34 -4.216 13.860 -0.415 1.00 41.53 O ATOM 104 CB ALA A 34 -7.053 12.084 -0.304 1.00 63.44 C ATOM 0 H ALA A 34 -4.433 10.474 -1.082 1.00 72.15 H new ATOM 0 HA ALA A 34 -5.909 11.793 -2.089 1.00 73.02 H new ATOM 0 HB1 ALA A 34 -7.758 12.773 -0.769 1.00 63.44 H new ATOM 0 HB2 ALA A 34 -7.462 11.074 -0.330 1.00 63.44 H new ATOM 0 HB3 ALA A 34 -6.885 12.381 0.731 1.00 63.44 H new ATOM 110 N TRP A 35 -5.804 14.385 -1.920 1.00 23.01 N ATOM 111 CA TRP A 35 -5.374 15.772 -2.053 1.00 3.44 C ATOM 112 C TRP A 35 -6.573 16.702 -2.198 1.00 51.43 C ATOM 113 O TRP A 35 -7.528 16.394 -2.911 1.00 72.42 O ATOM 114 CB TRP A 35 -4.444 15.927 -3.257 1.00 63.31 C ATOM 115 CG TRP A 35 -3.471 17.058 -3.115 1.00 65.30 C ATOM 116 CD1 TRP A 35 -3.677 18.239 -2.462 1.00 3.22 C ATOM 117 CD2 TRP A 35 -2.140 17.114 -3.640 1.00 23.02 C ATOM 118 NE1 TRP A 35 -2.554 19.027 -2.549 1.00 30.40 N ATOM 119 CE2 TRP A 35 -1.597 18.359 -3.266 1.00 23.22 C ATOM 120 CE3 TRP A 35 -1.353 16.234 -4.387 1.00 71.53 C ATOM 121 CZ2 TRP A 35 -0.305 18.743 -3.616 1.00 21.51 C ATOM 122 CZ3 TRP A 35 -0.071 16.616 -4.734 1.00 73.03 C ATOM 123 CH2 TRP A 35 0.443 17.861 -4.348 1.00 71.11 C ATOM 0 H TRP A 35 -6.607 14.135 -2.498 1.00 23.01 H new ATOM 0 HA TRP A 35 -4.832 16.046 -1.148 1.00 3.44 H new ATOM 0 HB2 TRP A 35 -3.892 14.998 -3.402 1.00 63.31 H new ATOM 0 HB3 TRP A 35 -5.045 16.084 -4.153 1.00 63.31 H new ATOM 0 HD1 TRP A 35 -4.588 18.514 -1.952 1.00 3.22 H new ATOM 0 HE1 TRP A 35 -2.450 19.958 -2.145 1.00 30.40 H new ATOM 0 HE3 TRP A 35 -1.740 15.272 -4.688 1.00 71.53 H new ATOM 0 HZ2 TRP A 35 0.093 19.703 -3.320 1.00 21.51 H new ATOM 0 HZ3 TRP A 35 0.545 15.944 -5.312 1.00 73.03 H new ATOM 0 HH2 TRP A 35 1.449 18.130 -4.634 1.00 71.11 H new TER 134 TRP A 35