USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 72 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.0943 X(o=-0.094,f=0) USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.383 8.890 -1.374 1.00 34.10 N ATOM 2 CA GLY A 1 2.187 9.582 -1.815 1.00 62.41 C ATOM 3 C GLY A 1 1.037 9.432 -0.839 1.00 45.34 C ATOM 4 O GLY A 1 1.227 9.517 0.374 1.00 73.04 O ATOM 0 H1 GLY A 1 4.140 9.023 -2.075 1.00 34.10 H new ATOM 0 H2 GLY A 1 3.689 9.275 -0.457 1.00 34.10 H new ATOM 0 H3 GLY A 1 3.179 7.875 -1.273 1.00 34.10 H new ATOM 0 HA2 GLY A 1 2.411 10.640 -1.947 1.00 62.41 H new ATOM 0 HA3 GLY A 1 1.886 9.196 -2.789 1.00 62.41 H new ATOM 10 N ASN A 2 -0.161 9.207 -1.369 1.00 4.02 N ATOM 11 CA ASN A 2 -1.348 9.045 -0.536 1.00 10.25 C ATOM 12 C ASN A 2 -1.294 7.732 0.238 1.00 2.25 C ATOM 13 O ASN A 2 -1.662 7.674 1.412 1.00 23.50 O ATOM 14 CB ASN A 2 -2.612 9.092 -1.397 1.00 15.21 C ATOM 15 CG ASN A 2 -2.804 10.437 -2.069 1.00 72.31 C ATOM 16 OD1 ASN A 2 -2.441 10.620 -3.232 1.00 63.53 O ATOM 17 ND2 ASN A 2 -3.378 11.387 -1.339 1.00 12.42 N ATOM 0 H ASN A 2 -0.336 9.133 -2.371 1.00 4.02 H new ATOM 0 HA ASN A 2 -1.374 9.867 0.179 1.00 10.25 H new ATOM 0 HB2 ASN A 2 -2.559 8.313 -2.158 1.00 15.21 H new ATOM 0 HB3 ASN A 2 -3.480 8.872 -0.775 1.00 15.21 H new ATOM 0 HD21 ASN A 2 -3.534 12.313 -1.738 1.00 12.42 H new ATOM 0 HD22 ASN A 2 -3.663 11.191 -0.379 1.00 12.42 H new ATOM 24 N HIS A 3 -0.832 6.677 -0.428 1.00 23.33 N ATOM 25 CA HIS A 3 -0.729 5.364 0.198 1.00 25.45 C ATOM 26 C HIS A 3 0.015 4.388 -0.707 1.00 13.40 C ATOM 27 O HIS A 3 -0.516 3.942 -1.724 1.00 33.33 O ATOM 28 CB HIS A 3 -2.119 4.818 0.521 1.00 11.23 C ATOM 29 CG HIS A 3 -2.152 3.900 1.713 1.00 4.41 C ATOM 30 ND1 HIS A 3 -3.265 3.781 2.528 1.00 11.43 N ATOM 31 CD2 HIS A 3 -1.189 3.069 2.201 1.00 3.55 C ATOM 32 CE1 HIS A 3 -2.963 2.901 3.471 1.00 15.11 C ATOM 33 NE2 HIS A 3 -1.720 2.444 3.315 1.00 5.33 N ATOM 0 H HIS A 3 -0.524 6.707 -1.400 1.00 23.33 H new ATOM 0 HA HIS A 3 -0.166 5.475 1.125 1.00 25.45 H new ATOM 0 HB2 HIS A 3 -2.794 5.654 0.700 1.00 11.23 H new ATOM 0 HB3 HIS A 3 -2.499 4.282 -0.349 1.00 11.23 H new ATOM 0 HD2 HIS A 3 -0.199 2.925 1.795 1.00 3.55 H new ATOM 0 HE1 HIS A 3 -3.634 2.595 4.260 1.00 15.11 H new ATOM 0 HE2 HIS A 3 -1.248 1.760 3.907 1.00 5.33 H new ATOM 41 N TRP A 4 1.247 4.061 -0.331 1.00 43.34 N ATOM 42 CA TRP A 4 2.063 3.138 -1.111 1.00 35.10 C ATOM 43 C TRP A 4 2.054 1.746 -0.490 1.00 53.42 C ATOM 44 O TRP A 4 2.178 0.742 -1.193 1.00 30.32 O ATOM 45 CB TRP A 4 3.499 3.655 -1.210 1.00 74.24 C ATOM 46 CG TRP A 4 4.341 2.885 -2.181 1.00 72.22 C ATOM 47 CD1 TRP A 4 4.633 3.232 -3.471 1.00 23.24 C ATOM 48 CD2 TRP A 4 5.001 1.637 -1.942 1.00 11.32 C ATOM 49 NE1 TRP A 4 5.434 2.275 -4.046 1.00 41.43 N ATOM 50 CE2 TRP A 4 5.674 1.286 -3.129 1.00 23.25 C ATOM 51 CE3 TRP A 4 5.089 0.782 -0.840 1.00 15.31 C ATOM 52 CZ2 TRP A 4 6.422 0.118 -3.242 1.00 13.24 C ATOM 53 CZ3 TRP A 4 5.833 -0.377 -0.955 1.00 5.34 C ATOM 54 CH2 TRP A 4 6.492 -0.701 -2.147 1.00 54.32 C ATOM 0 H TRP A 4 1.702 4.421 0.508 1.00 43.34 H new ATOM 0 HA TRP A 4 1.637 3.072 -2.112 1.00 35.10 H new ATOM 0 HB2 TRP A 4 3.481 4.703 -1.508 1.00 74.24 H new ATOM 0 HB3 TRP A 4 3.962 3.612 -0.224 1.00 74.24 H new ATOM 0 HD1 TRP A 4 4.285 4.127 -3.965 1.00 23.24 H new ATOM 0 HE1 TRP A 4 5.792 2.297 -5.001 1.00 41.43 H new ATOM 0 HE3 TRP A 4 4.585 1.023 0.084 1.00 15.31 H new ATOM 0 HZ2 TRP A 4 6.930 -0.134 -4.161 1.00 13.24 H new ATOM 0 HZ3 TRP A 4 5.907 -1.045 -0.110 1.00 5.34 H new ATOM 0 HH2 TRP A 4 7.066 -1.614 -2.204 1.00 54.32 H new ATOM 65 N ALA A 5 1.906 1.691 0.830 1.00 33.20 N ATOM 66 CA ALA A 5 1.879 0.420 1.543 1.00 63.30 C ATOM 67 C ALA A 5 0.692 -0.430 1.104 1.00 41.43 C ATOM 68 O ALA A 5 0.722 -1.656 1.207 1.00 12.22 O ATOM 69 CB ALA A 5 1.832 0.660 3.046 1.00 75.11 C ATOM 0 H ALA A 5 1.803 2.512 1.427 1.00 33.20 H new ATOM 0 HA ALA A 5 2.792 -0.125 1.301 1.00 63.30 H new ATOM 0 HB1 ALA A 5 1.812 -0.297 3.567 1.00 75.11 H new ATOM 0 HB2 ALA A 5 2.714 1.222 3.353 1.00 75.11 H new ATOM 0 HB3 ALA A 5 0.936 1.228 3.296 1.00 75.11 H new ATOM 75 N VAL A 6 -0.354 0.229 0.616 1.00 52.14 N ATOM 76 CA VAL A 6 -1.552 -0.468 0.159 1.00 64.43 C ATOM 77 C VAL A 6 -1.222 -1.454 -0.954 1.00 23.25 C ATOM 78 O VAL A 6 -1.934 -2.438 -1.156 1.00 60.25 O ATOM 79 CB VAL A 6 -2.618 0.521 -0.343 1.00 21.02 C ATOM 80 CG1 VAL A 6 -2.116 1.274 -1.567 1.00 2.42 C ATOM 81 CG2 VAL A 6 -3.918 -0.207 -0.653 1.00 2.24 C ATOM 0 H VAL A 6 -0.397 1.244 0.527 1.00 52.14 H new ATOM 0 HA VAL A 6 -1.949 -1.013 1.016 1.00 64.43 H new ATOM 0 HB VAL A 6 -2.813 1.247 0.446 1.00 21.02 H new ATOM 0 HG11 VAL A 6 -2.884 1.969 -1.907 1.00 2.42 H new ATOM 0 HG12 VAL A 6 -1.214 1.829 -1.308 1.00 2.42 H new ATOM 0 HG13 VAL A 6 -1.890 0.565 -2.363 1.00 2.42 H new ATOM 0 HG21 VAL A 6 -4.660 0.509 -1.007 1.00 2.24 H new ATOM 0 HG22 VAL A 6 -3.740 -0.957 -1.424 1.00 2.24 H new ATOM 0 HG23 VAL A 6 -4.286 -0.695 0.250 1.00 2.24 H new ATOM 91 N GLY A 7 -0.140 -1.186 -1.676 1.00 62.34 N ATOM 92 CA GLY A 7 0.265 -2.059 -2.762 1.00 11.12 C ATOM 93 C GLY A 7 1.267 -3.107 -2.319 1.00 1.11 C ATOM 94 O GLY A 7 1.986 -3.675 -3.142 1.00 32.03 O ATOM 0 H GLY A 7 0.465 -0.378 -1.528 1.00 62.34 H new ATOM 0 HA2 GLY A 7 -0.615 -2.553 -3.175 1.00 11.12 H new ATOM 0 HA3 GLY A 7 0.699 -1.461 -3.563 1.00 11.12 H new ATOM 98 N HIS A 8 1.315 -3.365 -1.016 1.00 20.44 N ATOM 99 CA HIS A 8 2.237 -4.352 -0.466 1.00 13.03 C ATOM 100 C HIS A 8 1.478 -5.469 0.244 1.00 64.32 C ATOM 101 O HIS A 8 1.896 -6.627 0.227 1.00 41.44 O ATOM 102 CB HIS A 8 3.210 -3.684 0.508 1.00 12.43 C ATOM 103 CG HIS A 8 4.160 -4.651 1.162 1.00 51.22 C ATOM 104 ND1 HIS A 8 5.136 -5.329 0.451 1.00 1.12 N ATOM 105 CD2 HIS A 8 4.256 -5.033 2.467 1.00 12.22 C ATOM 106 CE1 HIS A 8 5.790 -6.090 1.319 1.00 73.21 C ATOM 107 NE2 HIS A 8 5.293 -5.944 2.548 1.00 14.12 N ATOM 0 H HIS A 8 0.727 -2.904 -0.322 1.00 20.44 H new ATOM 0 HA HIS A 8 2.800 -4.787 -1.292 1.00 13.03 H new ATOM 0 HB2 HIS A 8 3.784 -2.927 -0.026 1.00 12.43 H new ATOM 0 HB3 HIS A 8 2.641 -3.167 1.280 1.00 12.43 H new ATOM 0 HD2 HIS A 8 3.639 -4.689 3.284 1.00 12.22 H new ATOM 0 HE1 HIS A 8 6.614 -6.740 1.065 1.00 73.21 H new ATOM 0 HE2 HIS A 8 5.618 -6.417 3.391 1.00 14.12 H new ATOM 115 N LEU A 9 0.360 -5.114 0.868 1.00 21.41 N ATOM 116 CA LEU A 9 -0.458 -6.085 1.586 1.00 54.13 C ATOM 117 C LEU A 9 -1.596 -6.593 0.706 1.00 51.23 C ATOM 118 O LEU A 9 -1.666 -7.780 0.389 1.00 3.51 O ATOM 119 CB LEU A 9 -1.025 -5.462 2.863 1.00 34.41 C ATOM 120 CG LEU A 9 -0.010 -4.788 3.787 1.00 61.11 C ATOM 121 CD1 LEU A 9 -0.711 -3.834 4.743 1.00 71.11 C ATOM 122 CD2 LEU A 9 0.783 -5.832 4.559 1.00 33.44 C ATOM 0 H LEU A 9 -0.001 -4.160 0.891 1.00 21.41 H new ATOM 0 HA LEU A 9 0.177 -6.930 1.854 1.00 54.13 H new ATOM 0 HB2 LEU A 9 -1.776 -4.724 2.581 1.00 34.41 H new ATOM 0 HB3 LEU A 9 -1.539 -6.241 3.427 1.00 34.41 H new ATOM 0 HG LEU A 9 0.685 -4.212 3.175 1.00 61.11 H new ATOM 0 HD11 LEU A 9 0.026 -3.363 5.393 1.00 71.11 H new ATOM 0 HD12 LEU A 9 -1.234 -3.067 4.173 1.00 71.11 H new ATOM 0 HD13 LEU A 9 -1.428 -4.388 5.349 1.00 71.11 H new ATOM 0 HD21 LEU A 9 1.501 -5.335 5.212 1.00 33.44 H new ATOM 0 HD22 LEU A 9 0.102 -6.434 5.161 1.00 33.44 H new ATOM 0 HD23 LEU A 9 1.315 -6.476 3.859 1.00 33.44 H new ATOM 134 N MET A 10 -2.484 -5.685 0.313 1.00 10.30 N ATOM 135 CA MET A 10 -3.616 -6.042 -0.533 1.00 40.04 C ATOM 136 C MET A 10 -3.145 -6.483 -1.915 1.00 61.54 C ATOM 137 O MET A 10 -3.880 -7.143 -2.651 1.00 75.31 O ATOM 138 CB MET A 10 -4.577 -4.857 -0.662 1.00 74.01 C ATOM 139 CG MET A 10 -5.025 -4.290 0.674 1.00 2.44 C ATOM 140 SD MET A 10 -5.999 -5.464 1.636 1.00 73.02 S ATOM 141 CE MET A 10 -6.780 -4.369 2.818 1.00 4.31 C ATOM 0 H MET A 10 -2.441 -4.698 0.567 1.00 10.30 H new ATOM 0 HA MET A 10 -4.139 -6.876 -0.065 1.00 40.04 H new ATOM 0 HB2 MET A 10 -4.093 -4.068 -1.238 1.00 74.01 H new ATOM 0 HB3 MET A 10 -5.455 -5.171 -1.227 1.00 74.01 H new ATOM 0 HG2 MET A 10 -4.149 -3.993 1.250 1.00 2.44 H new ATOM 0 HG3 MET A 10 -5.614 -3.389 0.503 1.00 2.44 H new ATOM 0 HE1 MET A 10 -7.417 -4.949 3.485 1.00 4.31 H new ATOM 0 HE2 MET A 10 -6.014 -3.857 3.401 1.00 4.31 H new ATOM 0 HE3 MET A 10 -7.384 -3.633 2.288 1.00 4.31 H new TER 151 MET A 10