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 X(o=0,f=0) USER MOD Single : A 30 ASN : amide:sc= -0.0828 X(o=-0.083,f=-0.26) USER MOD Single : A 31 THR OG1 : rot -37:sc= 0.117 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 27 2.905 -0.354 -0.178 1.00 0.12 N ATOM 2 CA GLN A 27 2.130 0.487 -1.083 1.00 32.35 C ATOM 3 C GLN A 27 2.491 1.958 -0.902 1.00 75.43 C ATOM 4 O GLN A 27 2.920 2.374 0.174 1.00 41.14 O ATOM 5 CB GLN A 27 0.633 0.284 -0.844 1.00 75.41 C ATOM 6 CG GLN A 27 -0.191 0.275 -2.122 1.00 33.14 C ATOM 7 CD GLN A 27 -1.375 -0.669 -2.046 1.00 61.34 C ATOM 8 OE1 GLN A 27 -2.226 -0.548 -1.165 1.00 3.25 O ATOM 9 NE2 GLN A 27 -1.436 -1.618 -2.974 1.00 3.23 N ATOM 0 HA GLN A 27 2.371 0.196 -2.105 1.00 32.35 H new ATOM 0 HB2 GLN A 27 0.482 -0.658 -0.317 1.00 75.41 H new ATOM 0 HB3 GLN A 27 0.267 1.076 -0.191 1.00 75.41 H new ATOM 0 HG2 GLN A 27 -0.548 1.284 -2.327 1.00 33.14 H new ATOM 0 HG3 GLN A 27 0.446 -0.013 -2.958 1.00 33.14 H new ATOM 0 HE21 GLN A 27 -0.709 -1.682 -3.686 1.00 3.23 H new ATOM 0 HE22 GLN A 27 -2.210 -2.282 -2.974 1.00 3.23 H new ATOM 18 N ASP A 28 2.314 2.739 -1.962 1.00 35.01 N ATOM 19 CA ASP A 28 2.620 4.164 -1.921 1.00 13.24 C ATOM 20 C ASP A 28 1.557 4.926 -1.135 1.00 74.12 C ATOM 21 O ASP A 28 0.522 5.309 -1.681 1.00 72.21 O ATOM 22 CB ASP A 28 2.724 4.726 -3.339 1.00 42.41 C ATOM 23 CG ASP A 28 3.983 4.272 -4.051 1.00 21.41 C ATOM 24 OD1 ASP A 28 4.334 3.079 -3.933 1.00 32.42 O ATOM 25 OD2 ASP A 28 4.617 5.108 -4.727 1.00 1.21 O ATOM 0 H ASP A 28 1.960 2.409 -2.860 1.00 35.01 H new ATOM 0 HA ASP A 28 3.578 4.290 -1.417 1.00 13.24 H new ATOM 0 HB2 ASP A 28 1.852 4.415 -3.915 1.00 42.41 H new ATOM 0 HB3 ASP A 28 2.706 5.815 -3.297 1.00 42.41 H new ATOM 30 N VAL A 29 1.819 5.141 0.150 1.00 14.41 N ATOM 31 CA VAL A 29 0.885 5.857 1.011 1.00 12.31 C ATOM 32 C VAL A 29 0.530 7.219 0.425 1.00 51.04 C ATOM 33 O VAL A 29 -0.421 7.866 0.862 1.00 62.42 O ATOM 34 CB VAL A 29 1.463 6.054 2.425 1.00 41.41 C ATOM 35 CG1 VAL A 29 1.863 4.717 3.030 1.00 40.23 C ATOM 36 CG2 VAL A 29 2.648 7.008 2.387 1.00 21.52 C ATOM 0 H VAL A 29 2.670 4.830 0.618 1.00 14.41 H new ATOM 0 HA VAL A 29 -0.016 5.247 1.076 1.00 12.31 H new ATOM 0 HB VAL A 29 0.691 6.494 3.056 1.00 41.41 H new ATOM 0 HG11 VAL A 29 2.269 4.877 4.029 1.00 40.23 H new ATOM 0 HG12 VAL A 29 0.988 4.070 3.093 1.00 40.23 H new ATOM 0 HG13 VAL A 29 2.619 4.245 2.402 1.00 40.23 H new ATOM 0 HG21 VAL A 29 3.044 7.136 3.394 1.00 21.52 H new ATOM 0 HG22 VAL A 29 3.424 6.598 1.741 1.00 21.52 H new ATOM 0 HG23 VAL A 29 2.325 7.974 1.999 1.00 21.52 H new ATOM 46 N ASN A 30 1.301 7.648 -0.569 1.00 42.41 N ATOM 47 CA ASN A 30 1.068 8.934 -1.217 1.00 3.35 C ATOM 48 C ASN A 30 0.271 8.758 -2.505 1.00 71.12 C ATOM 49 O ASN A 30 -0.338 9.704 -3.007 1.00 65.21 O ATOM 50 CB ASN A 30 2.400 9.626 -1.518 1.00 35.42 C ATOM 51 CG ASN A 30 3.293 8.793 -2.417 1.00 20.13 C ATOM 52 OD1 ASN A 30 3.124 8.777 -3.636 1.00 41.20 O ATOM 53 ND2 ASN A 30 4.250 8.095 -1.817 1.00 4.24 N ATOM 0 H ASN A 30 2.092 7.124 -0.943 1.00 42.41 H new ATOM 0 HA ASN A 30 0.489 9.556 -0.535 1.00 3.35 H new ATOM 0 HB2 ASN A 30 2.208 10.588 -1.992 1.00 35.42 H new ATOM 0 HB3 ASN A 30 2.920 9.830 -0.582 1.00 35.42 H new ATOM 0 HD21 ASN A 30 4.882 7.516 -2.370 1.00 4.24 H new ATOM 0 HD22 ASN A 30 4.354 8.138 -0.803 1.00 4.24 H new ATOM 60 N THR A 31 0.278 7.539 -3.037 1.00 13.40 N ATOM 61 CA THR A 31 -0.444 7.238 -4.267 1.00 3.30 C ATOM 62 C THR A 31 -1.951 7.329 -4.057 1.00 2.13 C ATOM 63 O THR A 31 -2.726 7.255 -5.010 1.00 5.10 O ATOM 64 CB THR A 31 -0.094 5.834 -4.794 1.00 31.32 C ATOM 65 OG1 THR A 31 -0.499 5.709 -6.162 1.00 31.45 O ATOM 66 CG2 THR A 31 -0.772 4.758 -3.958 1.00 50.15 C ATOM 0 H THR A 31 0.776 6.745 -2.635 1.00 13.40 H new ATOM 0 HA THR A 31 -0.138 7.981 -5.003 1.00 3.30 H new ATOM 0 HB THR A 31 0.985 5.701 -4.722 1.00 31.32 H new ATOM 0 HG1 THR A 31 -1.345 6.185 -6.298 1.00 31.45 H new ATOM 0 HG21 THR A 31 -0.510 3.775 -4.349 1.00 50.15 H new ATOM 0 HG22 THR A 31 -0.439 4.838 -2.923 1.00 50.15 H new ATOM 0 HG23 THR A 31 -1.853 4.890 -4.002 1.00 50.15 H new ATOM 74 N ALA A 32 -2.360 7.490 -2.803 1.00 10.44 N ATOM 75 CA ALA A 32 -3.775 7.594 -2.468 1.00 41.11 C ATOM 76 C ALA A 32 -4.047 8.823 -1.607 1.00 22.33 C ATOM 77 O ALA A 32 -5.160 9.348 -1.591 1.00 1.32 O ATOM 78 CB ALA A 32 -4.243 6.334 -1.756 1.00 25.34 C ATOM 0 H ALA A 32 -1.731 7.551 -2.002 1.00 10.44 H new ATOM 0 HA ALA A 32 -4.335 7.703 -3.397 1.00 41.11 H new ATOM 0 HB1 ALA A 32 -5.301 6.426 -1.512 1.00 25.34 H new ATOM 0 HB2 ALA A 32 -4.094 5.472 -2.406 1.00 25.34 H new ATOM 0 HB3 ALA A 32 -3.669 6.200 -0.839 1.00 25.34 H new ATOM 84 N VAL A 33 -3.023 9.276 -0.890 1.00 62.13 N ATOM 85 CA VAL A 33 -3.151 10.443 -0.026 1.00 54.34 C ATOM 86 C VAL A 33 -3.683 11.644 -0.801 1.00 13.13 C ATOM 87 O VAL A 33 -4.309 12.536 -0.229 1.00 52.23 O ATOM 88 CB VAL A 33 -1.803 10.817 0.616 1.00 5.32 C ATOM 89 CG1 VAL A 33 -0.920 11.549 -0.383 1.00 5.21 C ATOM 90 CG2 VAL A 33 -2.022 11.660 1.863 1.00 15.14 C ATOM 0 H VAL A 33 -2.095 8.852 -0.891 1.00 62.13 H new ATOM 0 HA VAL A 33 -3.858 10.179 0.760 1.00 54.34 H new ATOM 0 HB VAL A 33 -1.294 9.899 0.910 1.00 5.32 H new ATOM 0 HG11 VAL A 33 0.028 11.805 0.089 1.00 5.21 H new ATOM 0 HG12 VAL A 33 -0.735 10.907 -1.244 1.00 5.21 H new ATOM 0 HG13 VAL A 33 -1.420 12.460 -0.711 1.00 5.21 H new ATOM 0 HG21 VAL A 33 -1.058 11.915 2.304 1.00 15.14 H new ATOM 0 HG22 VAL A 33 -2.552 12.574 1.596 1.00 15.14 H new ATOM 0 HG23 VAL A 33 -2.613 11.096 2.585 1.00 15.14 H new ATOM 100 N ALA A 34 -3.430 11.659 -2.105 1.00 51.33 N ATOM 101 CA ALA A 34 -3.885 12.749 -2.959 1.00 55.32 C ATOM 102 C ALA A 34 -3.326 14.087 -2.487 1.00 62.02 C ATOM 103 O ALA A 34 -2.589 14.150 -1.503 1.00 34.52 O ATOM 104 CB ALA A 34 -5.406 12.793 -2.993 1.00 0.41 C ATOM 0 H ALA A 34 -2.912 10.928 -2.593 1.00 51.33 H new ATOM 0 HA ALA A 34 -3.515 12.566 -3.968 1.00 55.32 H new ATOM 0 HB1 ALA A 34 -5.732 13.612 -3.634 1.00 0.41 H new ATOM 0 HB2 ALA A 34 -5.789 11.851 -3.385 1.00 0.41 H new ATOM 0 HB3 ALA A 34 -5.788 12.948 -1.984 1.00 0.41 H new ATOM 110 N TRP A 35 -3.679 15.153 -3.195 1.00 51.43 N ATOM 111 CA TRP A 35 -3.211 16.490 -2.848 1.00 42.44 C ATOM 112 C TRP A 35 -1.690 16.525 -2.748 1.00 2.34 C ATOM 113 O TRP A 35 -1.134 16.981 -1.748 1.00 21.42 O ATOM 114 CB TRP A 35 -3.832 16.944 -1.526 1.00 74.15 C ATOM 115 CG TRP A 35 -5.329 17.014 -1.567 1.00 40.42 C ATOM 116 CD1 TRP A 35 -6.205 16.241 -0.861 1.00 74.44 C ATOM 117 CD2 TRP A 35 -6.124 17.906 -2.356 1.00 43.43 C ATOM 118 NE1 TRP A 35 -7.497 16.598 -1.164 1.00 72.23 N ATOM 119 CE2 TRP A 35 -7.474 17.618 -2.078 1.00 71.12 C ATOM 120 CE3 TRP A 35 -5.826 18.922 -3.269 1.00 72.10 C ATOM 121 CZ2 TRP A 35 -8.522 18.308 -2.682 1.00 0.13 C ATOM 122 CZ3 TRP A 35 -6.867 19.606 -3.867 1.00 73.33 C ATOM 123 CH2 TRP A 35 -8.202 19.297 -3.571 1.00 43.34 C ATOM 0 H TRP A 35 -4.288 15.118 -4.013 1.00 51.43 H new ATOM 0 HA TRP A 35 -3.521 17.173 -3.639 1.00 42.44 H new ATOM 0 HB2 TRP A 35 -3.529 16.257 -0.736 1.00 74.15 H new ATOM 0 HB3 TRP A 35 -3.436 17.926 -1.265 1.00 74.15 H new ATOM 0 HD1 TRP A 35 -5.924 15.463 -0.166 1.00 74.44 H new ATOM 0 HE1 TRP A 35 -8.337 16.172 -0.772 1.00 72.23 H new ATOM 0 HE3 TRP A 35 -4.801 19.168 -3.503 1.00 72.10 H new ATOM 0 HZ2 TRP A 35 -9.551 18.071 -2.456 1.00 0.13 H new ATOM 0 HZ3 TRP A 35 -6.648 20.392 -4.575 1.00 73.33 H new ATOM 0 HH2 TRP A 35 -8.993 19.851 -4.054 1.00 43.34 H new TER 134 TRP A 35