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= -0.106 K(o=-0.11,f=-1.4!) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=-0.081) USER MOD Single : A 31 THR OG1 : rot -47:sc= 0.162 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 27 2.432 -0.299 -2.062 1.00 72.22 N ATOM 2 CA GLN A 27 1.394 0.713 -2.224 1.00 24.44 C ATOM 3 C GLN A 27 1.903 2.086 -1.800 1.00 3.52 C ATOM 4 O GLN A 27 2.157 2.328 -0.620 1.00 3.33 O ATOM 5 CB GLN A 27 0.157 0.339 -1.406 1.00 12.53 C ATOM 6 CG GLN A 27 -0.818 -0.557 -2.152 1.00 20.12 C ATOM 7 CD GLN A 27 -1.525 -1.538 -1.238 1.00 32.31 C ATOM 8 OE1 GLN A 27 -1.476 -1.411 -0.014 1.00 53.32 O ATOM 9 NE2 GLN A 27 -2.188 -2.525 -1.829 1.00 34.54 N ATOM 0 HA GLN A 27 1.124 0.756 -3.279 1.00 24.44 H new ATOM 0 HB2 GLN A 27 0.474 -0.164 -0.493 1.00 12.53 H new ATOM 0 HB3 GLN A 27 -0.358 1.251 -1.105 1.00 12.53 H new ATOM 0 HG2 GLN A 27 -1.559 0.061 -2.658 1.00 20.12 H new ATOM 0 HG3 GLN A 27 -0.281 -1.108 -2.924 1.00 20.12 H new ATOM 0 HE21 GLN A 27 -2.202 -2.592 -2.847 1.00 34.54 H new ATOM 0 HE22 GLN A 27 -2.683 -3.216 -1.265 1.00 34.54 H new ATOM 18 N ASP A 28 2.050 2.982 -2.770 1.00 2.33 N ATOM 19 CA ASP A 28 2.528 4.333 -2.497 1.00 63.21 C ATOM 20 C ASP A 28 1.546 5.088 -1.607 1.00 72.23 C ATOM 21 O ASP A 28 0.581 5.680 -2.092 1.00 64.22 O ATOM 22 CB ASP A 28 2.740 5.096 -3.806 1.00 24.53 C ATOM 23 CG ASP A 28 3.953 4.605 -4.572 1.00 31.40 C ATOM 24 OD1 ASP A 28 3.889 4.560 -5.819 1.00 5.34 O ATOM 25 OD2 ASP A 28 4.966 4.266 -3.925 1.00 73.41 O ATOM 0 H ASP A 28 1.845 2.797 -3.752 1.00 2.33 H new ATOM 0 HA ASP A 28 3.480 4.256 -1.972 1.00 63.21 H new ATOM 0 HB2 ASP A 28 1.853 4.993 -4.431 1.00 24.53 H new ATOM 0 HB3 ASP A 28 2.856 6.158 -3.590 1.00 24.53 H new ATOM 30 N VAL A 29 1.797 5.062 -0.302 1.00 73.12 N ATOM 31 CA VAL A 29 0.935 5.744 0.656 1.00 73.22 C ATOM 32 C VAL A 29 0.766 7.215 0.293 1.00 4.05 C ATOM 33 O VAL A 29 -0.109 7.899 0.822 1.00 73.40 O ATOM 34 CB VAL A 29 1.494 5.640 2.087 1.00 33.42 C ATOM 35 CG1 VAL A 29 1.709 4.184 2.472 1.00 61.21 C ATOM 36 CG2 VAL A 29 2.788 6.430 2.212 1.00 34.33 C ATOM 0 H VAL A 29 2.590 4.576 0.116 1.00 73.12 H new ATOM 0 HA VAL A 29 -0.036 5.250 0.617 1.00 73.22 H new ATOM 0 HB VAL A 29 0.766 6.069 2.775 1.00 33.42 H new ATOM 0 HG11 VAL A 29 2.104 4.130 3.486 1.00 61.21 H new ATOM 0 HG12 VAL A 29 0.759 3.651 2.424 1.00 61.21 H new ATOM 0 HG13 VAL A 29 2.417 3.726 1.782 1.00 61.21 H new ATOM 0 HG21 VAL A 29 3.169 6.345 3.230 1.00 34.33 H new ATOM 0 HG22 VAL A 29 3.525 6.033 1.514 1.00 34.33 H new ATOM 0 HG23 VAL A 29 2.598 7.478 1.982 1.00 34.33 H new ATOM 46 N ASN A 30 1.612 7.696 -0.612 1.00 53.23 N ATOM 47 CA ASN A 30 1.557 9.087 -1.046 1.00 52.51 C ATOM 48 C ASN A 30 0.779 9.220 -2.352 1.00 65.22 C ATOM 49 O ASN A 30 0.306 10.302 -2.700 1.00 11.34 O ATOM 50 CB ASN A 30 2.971 9.645 -1.222 1.00 72.34 C ATOM 51 CG ASN A 30 3.779 9.587 0.060 1.00 51.24 C ATOM 52 OD1 ASN A 30 3.374 10.132 1.087 1.00 71.32 O ATOM 53 ND2 ASN A 30 4.929 8.925 0.005 1.00 52.23 N ATOM 0 H ASN A 30 2.344 7.143 -1.059 1.00 53.23 H new ATOM 0 HA ASN A 30 1.041 9.661 -0.277 1.00 52.51 H new ATOM 0 HB2 ASN A 30 3.487 9.081 -1.999 1.00 72.34 H new ATOM 0 HB3 ASN A 30 2.911 10.678 -1.564 1.00 72.34 H new ATOM 0 HD21 ASN A 30 5.516 8.853 0.836 1.00 52.23 H new ATOM 0 HD22 ASN A 30 5.225 8.489 -0.868 1.00 52.23 H new ATOM 60 N THR A 31 0.651 8.110 -3.073 1.00 40.22 N ATOM 61 CA THR A 31 -0.068 8.101 -4.341 1.00 1.31 C ATOM 62 C THR A 31 -1.558 8.346 -4.130 1.00 4.22 C ATOM 63 O THR A 31 -2.309 8.522 -5.088 1.00 52.23 O ATOM 64 CB THR A 31 0.121 6.766 -5.085 1.00 30.35 C ATOM 65 OG1 THR A 31 -0.258 6.912 -6.458 1.00 34.54 O ATOM 66 CG2 THR A 31 -0.707 5.665 -4.439 1.00 21.14 C ATOM 0 H THR A 31 1.036 7.206 -2.800 1.00 40.22 H new ATOM 0 HA THR A 31 0.348 8.907 -4.946 1.00 1.31 H new ATOM 0 HB THR A 31 1.174 6.489 -5.027 1.00 30.35 H new ATOM 0 HG1 THR A 31 -1.122 7.371 -6.512 1.00 34.54 H new ATOM 0 HG21 THR A 31 -0.558 4.731 -4.981 1.00 21.14 H new ATOM 0 HG22 THR A 31 -0.396 5.536 -3.402 1.00 21.14 H new ATOM 0 HG23 THR A 31 -1.762 5.938 -4.470 1.00 21.14 H new ATOM 74 N ALA A 32 -1.978 8.357 -2.869 1.00 71.31 N ATOM 75 CA ALA A 32 -3.378 8.583 -2.533 1.00 32.23 C ATOM 76 C ALA A 32 -3.521 9.684 -1.487 1.00 64.04 C ATOM 77 O ALA A 32 -4.560 10.337 -1.397 1.00 51.52 O ATOM 78 CB ALA A 32 -4.016 7.294 -2.035 1.00 51.30 C ATOM 0 H ALA A 32 -1.369 8.212 -2.064 1.00 71.31 H new ATOM 0 HA ALA A 32 -3.895 8.907 -3.436 1.00 32.23 H new ATOM 0 HB1 ALA A 32 -5.062 7.477 -1.788 1.00 51.30 H new ATOM 0 HB2 ALA A 32 -3.955 6.534 -2.814 1.00 51.30 H new ATOM 0 HB3 ALA A 32 -3.489 6.947 -1.147 1.00 51.30 H new ATOM 84 N VAL A 33 -2.470 9.884 -0.698 1.00 43.35 N ATOM 85 CA VAL A 33 -2.478 10.907 0.341 1.00 62.13 C ATOM 86 C VAL A 33 -2.835 12.273 -0.235 1.00 35.51 C ATOM 87 O VAL A 33 -2.591 12.546 -1.410 1.00 32.43 O ATOM 88 CB VAL A 33 -1.112 11.001 1.046 1.00 2.21 C ATOM 89 CG1 VAL A 33 -0.117 11.765 0.185 1.00 74.54 C ATOM 90 CG2 VAL A 33 -1.261 11.657 2.410 1.00 33.05 C ATOM 0 H VAL A 33 -1.602 9.351 -0.759 1.00 43.35 H new ATOM 0 HA VAL A 33 -3.235 10.613 1.068 1.00 62.13 H new ATOM 0 HB VAL A 33 -0.729 9.991 1.193 1.00 2.21 H new ATOM 0 HG11 VAL A 33 0.842 11.821 0.700 1.00 74.54 H new ATOM 0 HG12 VAL A 33 0.012 11.249 -0.767 1.00 74.54 H new ATOM 0 HG13 VAL A 33 -0.491 12.773 0.004 1.00 74.54 H new ATOM 0 HG21 VAL A 33 -0.286 11.715 2.894 1.00 33.05 H new ATOM 0 HG22 VAL A 33 -1.666 12.661 2.288 1.00 33.05 H new ATOM 0 HG23 VAL A 33 -1.937 11.065 3.027 1.00 33.05 H new ATOM 100 N ALA A 34 -3.416 13.127 0.601 1.00 5.51 N ATOM 101 CA ALA A 34 -3.805 14.466 0.176 1.00 1.32 C ATOM 102 C ALA A 34 -4.765 14.409 -1.007 1.00 42.14 C ATOM 103 O ALA A 34 -4.508 15.001 -2.056 1.00 23.41 O ATOM 104 CB ALA A 34 -2.574 15.286 -0.180 1.00 4.25 C ATOM 0 H ALA A 34 -3.628 12.916 1.576 1.00 5.51 H new ATOM 0 HA ALA A 34 -4.321 14.948 1.006 1.00 1.32 H new ATOM 0 HB1 ALA A 34 -2.880 16.283 -0.496 1.00 4.25 H new ATOM 0 HB2 ALA A 34 -1.925 15.365 0.692 1.00 4.25 H new ATOM 0 HB3 ALA A 34 -2.034 14.798 -0.992 1.00 4.25 H new ATOM 110 N TRP A 35 -5.870 13.694 -0.832 1.00 61.35 N ATOM 111 CA TRP A 35 -6.868 13.559 -1.888 1.00 1.14 C ATOM 112 C TRP A 35 -6.203 13.327 -3.240 1.00 23.33 C ATOM 113 O TRP A 35 -5.526 12.319 -3.445 1.00 74.44 O ATOM 114 CB TRP A 35 -7.749 14.808 -1.947 1.00 31.13 C ATOM 115 CG TRP A 35 -7.094 15.965 -2.639 1.00 30.15 C ATOM 116 CD1 TRP A 35 -6.493 17.040 -2.048 1.00 33.33 C ATOM 117 CD2 TRP A 35 -6.976 16.163 -4.052 1.00 1.25 C ATOM 118 NE1 TRP A 35 -6.009 17.894 -3.008 1.00 42.34 N ATOM 119 CE2 TRP A 35 -6.291 17.379 -4.246 1.00 32.13 C ATOM 120 CE3 TRP A 35 -7.380 15.431 -5.171 1.00 43.44 C ATOM 121 CZ2 TRP A 35 -6.004 17.877 -5.514 1.00 34.11 C ATOM 122 CZ3 TRP A 35 -7.094 15.927 -6.429 1.00 55.23 C ATOM 123 CH2 TRP A 35 -6.412 17.140 -6.593 1.00 24.25 C ATOM 0 H TRP A 35 -6.098 13.199 0.030 1.00 61.35 H new ATOM 0 HA TRP A 35 -7.490 12.694 -1.657 1.00 1.14 H new ATOM 0 HB2 TRP A 35 -8.678 14.564 -2.462 1.00 31.13 H new ATOM 0 HB3 TRP A 35 -8.015 15.104 -0.932 1.00 31.13 H new ATOM 0 HD1 TRP A 35 -6.411 17.195 -0.982 1.00 33.33 H new ATOM 0 HE1 TRP A 35 -5.519 18.770 -2.829 1.00 42.34 H new ATOM 0 HE3 TRP A 35 -7.906 14.495 -5.055 1.00 43.44 H new ATOM 0 HZ2 TRP A 35 -5.478 18.812 -5.642 1.00 34.11 H new ATOM 0 HZ3 TRP A 35 -7.402 15.370 -7.301 1.00 55.23 H new ATOM 0 HH2 TRP A 35 -6.204 17.500 -7.590 1.00 24.25 H new TER 134 TRP A 35