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= -0.28 K(o=-0.28,f=-1.3) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 THR OG1 : rot -42:sc= 0.153 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 27 2.828 -0.355 -4.165 1.00 72.23 N ATOM 2 CA GLN A 27 2.245 0.342 -3.025 1.00 41.20 C ATOM 3 C GLN A 27 2.700 1.797 -2.987 1.00 13.43 C ATOM 4 O GLN A 27 3.873 2.098 -3.208 1.00 71.54 O ATOM 5 CB GLN A 27 2.629 -0.359 -1.721 1.00 21.01 C ATOM 6 CG GLN A 27 2.232 -1.826 -1.679 1.00 11.20 C ATOM 7 CD GLN A 27 0.735 -2.029 -1.802 1.00 54.34 C ATOM 8 OE1 GLN A 27 0.156 -1.836 -2.872 1.00 45.23 O ATOM 9 NE2 GLN A 27 0.098 -2.420 -0.705 1.00 74.30 N ATOM 0 HA GLN A 27 1.161 0.322 -3.134 1.00 41.20 H new ATOM 0 HB2 GLN A 27 3.707 -0.279 -1.579 1.00 21.01 H new ATOM 0 HB3 GLN A 27 2.158 0.160 -0.887 1.00 21.01 H new ATOM 0 HG2 GLN A 27 2.735 -2.358 -2.487 1.00 11.20 H new ATOM 0 HG3 GLN A 27 2.579 -2.266 -0.744 1.00 11.20 H new ATOM 0 HE21 GLN A 27 0.617 -2.568 0.161 1.00 74.30 H new ATOM 0 HE22 GLN A 27 -0.910 -2.572 -0.728 1.00 74.30 H new ATOM 18 N ASP A 28 1.764 2.697 -2.705 1.00 12.05 N ATOM 19 CA ASP A 28 2.068 4.122 -2.636 1.00 64.44 C ATOM 20 C ASP A 28 1.135 4.831 -1.660 1.00 70.32 C ATOM 21 O ASP A 28 0.028 5.229 -2.022 1.00 13.21 O ATOM 22 CB ASP A 28 1.954 4.756 -4.023 1.00 52.23 C ATOM 23 CG ASP A 28 3.094 4.356 -4.939 1.00 1.41 C ATOM 24 OD1 ASP A 28 4.135 5.047 -4.928 1.00 14.42 O ATOM 25 OD2 ASP A 28 2.946 3.352 -5.666 1.00 4.11 O ATOM 0 H ASP A 28 0.788 2.465 -2.520 1.00 12.05 H new ATOM 0 HA ASP A 28 3.091 4.233 -2.277 1.00 64.44 H new ATOM 0 HB2 ASP A 28 1.007 4.462 -4.477 1.00 52.23 H new ATOM 0 HB3 ASP A 28 1.936 5.841 -3.923 1.00 52.23 H new ATOM 30 N VAL A 29 1.589 4.984 -0.420 1.00 42.14 N ATOM 31 CA VAL A 29 0.795 5.645 0.608 1.00 2.14 C ATOM 32 C VAL A 29 0.348 7.029 0.152 1.00 13.35 C ATOM 33 O VAL A 29 -0.532 7.639 0.758 1.00 13.14 O ATOM 34 CB VAL A 29 1.583 5.780 1.925 1.00 11.11 C ATOM 35 CG1 VAL A 29 2.891 6.519 1.691 1.00 5.52 C ATOM 36 CG2 VAL A 29 0.743 6.487 2.978 1.00 33.41 C ATOM 0 H VAL A 29 2.503 4.659 -0.103 1.00 42.14 H new ATOM 0 HA VAL A 29 -0.082 5.022 0.780 1.00 2.14 H new ATOM 0 HB VAL A 29 1.818 4.781 2.291 1.00 11.11 H new ATOM 0 HG11 VAL A 29 3.434 6.605 2.632 1.00 5.52 H new ATOM 0 HG12 VAL A 29 3.497 5.968 0.972 1.00 5.52 H new ATOM 0 HG13 VAL A 29 2.681 7.515 1.301 1.00 5.52 H new ATOM 0 HG21 VAL A 29 1.315 6.574 3.902 1.00 33.41 H new ATOM 0 HG22 VAL A 29 0.475 7.482 2.622 1.00 33.41 H new ATOM 0 HG23 VAL A 29 -0.164 5.913 3.166 1.00 33.41 H new ATOM 46 N ASN A 30 0.960 7.520 -0.920 1.00 61.55 N ATOM 47 CA ASN A 30 0.625 8.833 -1.459 1.00 34.14 C ATOM 48 C ASN A 30 -0.360 8.711 -2.618 1.00 23.42 C ATOM 49 O ASN A 30 -1.043 9.672 -2.971 1.00 51.25 O ATOM 50 CB ASN A 30 1.891 9.555 -1.924 1.00 72.10 C ATOM 51 CG ASN A 30 3.023 9.441 -0.922 1.00 30.24 C ATOM 52 OD1 ASN A 30 3.827 8.511 -0.980 1.00 63.42 O ATOM 53 ND2 ASN A 30 3.090 10.389 0.005 1.00 1.34 N ATOM 0 H ASN A 30 1.691 7.028 -1.433 1.00 61.55 H new ATOM 0 HA ASN A 30 0.154 9.414 -0.666 1.00 34.14 H new ATOM 0 HB2 ASN A 30 2.212 9.140 -2.879 1.00 72.10 H new ATOM 0 HB3 ASN A 30 1.664 10.608 -2.093 1.00 72.10 H new ATOM 0 HD21 ASN A 30 3.830 10.365 0.707 1.00 1.34 H new ATOM 0 HD22 ASN A 30 2.402 11.142 0.015 1.00 1.34 H new ATOM 60 N THR A 31 -0.428 7.520 -3.206 1.00 43.44 N ATOM 61 CA THR A 31 -1.327 7.272 -4.326 1.00 33.53 C ATOM 62 C THR A 31 -2.785 7.334 -3.884 1.00 21.01 C ATOM 63 O THR A 31 -3.696 7.300 -4.711 1.00 2.34 O ATOM 64 CB THR A 31 -1.056 5.899 -4.970 1.00 33.22 C ATOM 65 OG1 THR A 31 -1.665 5.836 -6.264 1.00 40.34 O ATOM 66 CG2 THR A 31 -1.594 4.776 -4.096 1.00 71.52 C ATOM 0 H THR A 31 0.129 6.713 -2.925 1.00 43.44 H new ATOM 0 HA THR A 31 -1.139 8.054 -5.062 1.00 33.53 H new ATOM 0 HB THR A 31 0.022 5.776 -5.070 1.00 33.22 H new ATOM 0 HG1 THR A 31 -2.558 6.238 -6.225 1.00 40.34 H new ATOM 0 HG21 THR A 31 -1.391 3.816 -4.571 1.00 71.52 H new ATOM 0 HG22 THR A 31 -1.107 4.809 -3.121 1.00 71.52 H new ATOM 0 HG23 THR A 31 -2.670 4.898 -3.969 1.00 71.52 H new ATOM 74 N ALA A 32 -2.998 7.426 -2.575 1.00 74.34 N ATOM 75 CA ALA A 32 -4.346 7.496 -2.024 1.00 60.33 C ATOM 76 C ALA A 32 -4.487 8.674 -1.067 1.00 52.53 C ATOM 77 O ALA A 32 -5.588 9.181 -0.848 1.00 22.30 O ATOM 78 CB ALA A 32 -4.695 6.195 -1.317 1.00 72.52 C ATOM 0 H ALA A 32 -2.255 7.454 -1.877 1.00 74.34 H new ATOM 0 HA ALA A 32 -5.042 7.647 -2.849 1.00 60.33 H new ATOM 0 HB1 ALA A 32 -5.704 6.261 -0.910 1.00 72.52 H new ATOM 0 HB2 ALA A 32 -4.643 5.370 -2.027 1.00 72.52 H new ATOM 0 HB3 ALA A 32 -3.988 6.021 -0.506 1.00 72.52 H new ATOM 84 N VAL A 33 -3.366 9.107 -0.499 1.00 11.01 N ATOM 85 CA VAL A 33 -3.365 10.227 0.435 1.00 71.13 C ATOM 86 C VAL A 33 -4.024 11.456 -0.181 1.00 1.21 C ATOM 87 O VAL A 33 -3.996 11.645 -1.397 1.00 31.44 O ATOM 88 CB VAL A 33 -1.934 10.590 0.874 1.00 51.44 C ATOM 89 CG1 VAL A 33 -1.228 11.386 -0.214 1.00 22.32 C ATOM 90 CG2 VAL A 33 -1.959 11.366 2.182 1.00 54.21 C ATOM 0 H VAL A 33 -2.447 8.699 -0.669 1.00 11.01 H new ATOM 0 HA VAL A 33 -3.936 9.912 1.309 1.00 71.13 H new ATOM 0 HB VAL A 33 -1.377 9.667 1.036 1.00 51.44 H new ATOM 0 HG11 VAL A 33 -0.218 11.634 0.114 1.00 22.32 H new ATOM 0 HG12 VAL A 33 -1.178 10.791 -1.126 1.00 22.32 H new ATOM 0 HG13 VAL A 33 -1.781 12.304 -0.410 1.00 22.32 H new ATOM 0 HG21 VAL A 33 -0.940 11.614 2.477 1.00 54.21 H new ATOM 0 HG22 VAL A 33 -2.532 12.284 2.050 1.00 54.21 H new ATOM 0 HG23 VAL A 33 -2.423 10.757 2.958 1.00 54.21 H new ATOM 100 N ALA A 34 -4.616 12.291 0.667 1.00 21.33 N ATOM 101 CA ALA A 34 -5.280 13.504 0.207 1.00 31.22 C ATOM 102 C ALA A 34 -4.266 14.537 -0.271 1.00 2.43 C ATOM 103 O ALA A 34 -3.859 15.418 0.487 1.00 11.02 O ATOM 104 CB ALA A 34 -6.146 14.084 1.315 1.00 1.45 C ATOM 0 H ALA A 34 -4.649 12.149 1.677 1.00 21.33 H new ATOM 0 HA ALA A 34 -5.918 13.242 -0.637 1.00 31.22 H new ATOM 0 HB1 ALA A 34 -6.636 14.990 0.958 1.00 1.45 H new ATOM 0 HB2 ALA A 34 -6.901 13.354 1.607 1.00 1.45 H new ATOM 0 HB3 ALA A 34 -5.522 14.325 2.176 1.00 1.45 H new ATOM 110 N TRP A 35 -3.861 14.424 -1.530 1.00 73.45 N ATOM 111 CA TRP A 35 -2.893 15.349 -2.109 1.00 31.43 C ATOM 112 C TRP A 35 -1.600 15.357 -1.302 1.00 5.42 C ATOM 113 O TRP A 35 -1.334 16.291 -0.545 1.00 13.53 O ATOM 114 CB TRP A 35 -3.480 16.760 -2.171 1.00 24.12 C ATOM 115 CG TRP A 35 -4.496 16.933 -3.259 1.00 11.45 C ATOM 116 CD1 TRP A 35 -5.470 16.047 -3.619 1.00 35.13 C ATOM 117 CD2 TRP A 35 -4.636 18.062 -4.128 1.00 55.11 C ATOM 118 NE1 TRP A 35 -6.208 16.557 -4.660 1.00 32.41 N ATOM 119 CE2 TRP A 35 -5.717 17.792 -4.990 1.00 72.12 C ATOM 120 CE3 TRP A 35 -3.956 19.275 -4.261 1.00 51.40 C ATOM 121 CZ2 TRP A 35 -6.130 18.691 -5.970 1.00 62.44 C ATOM 122 CZ3 TRP A 35 -4.367 20.166 -5.235 1.00 4.15 C ATOM 123 CH2 TRP A 35 -5.446 19.871 -6.078 1.00 64.33 C ATOM 0 H TRP A 35 -4.188 13.701 -2.171 1.00 73.45 H new ATOM 0 HA TRP A 35 -2.666 15.014 -3.121 1.00 31.43 H new ATOM 0 HB2 TRP A 35 -3.941 16.996 -1.212 1.00 24.12 H new ATOM 0 HB3 TRP A 35 -2.672 17.476 -2.321 1.00 24.12 H new ATOM 0 HD1 TRP A 35 -5.636 15.086 -3.154 1.00 35.13 H new ATOM 0 HE1 TRP A 35 -6.994 16.091 -5.113 1.00 32.41 H new ATOM 0 HE3 TRP A 35 -3.124 19.513 -3.615 1.00 51.40 H new ATOM 0 HZ2 TRP A 35 -6.961 18.465 -6.622 1.00 62.44 H new ATOM 0 HZ3 TRP A 35 -3.847 21.106 -5.348 1.00 4.15 H new ATOM 0 HH2 TRP A 35 -5.744 20.589 -6.828 1.00 64.33 H new TER 134 TRP A 35