USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=1 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+ -116:sc= 0.103 (180deg=0) USER MOD Single : A 2 ASN : amide:sc=-0.00714 K(o=-0.0071,f=-1.5) USER MOD Single : A 3 HIS : no HD1:sc= -0.268 X(o=-0.27,f=-0.016) 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 -2.249 10.807 -3.454 1.00 12.33 N ATOM 2 CA GLY A 1 -2.471 10.602 -2.035 1.00 42.24 C ATOM 3 C GLY A 1 -1.372 9.784 -1.388 1.00 1.14 C ATOM 4 O GLY A 1 -0.453 9.323 -2.063 1.00 72.23 O ATOM 0 H1 GLY A 1 -2.114 11.821 -3.641 1.00 12.33 H new ATOM 0 H2 GLY A 1 -1.401 10.284 -3.752 1.00 12.33 H new ATOM 0 H3 GLY A 1 -3.073 10.463 -3.988 1.00 12.33 H new ATOM 0 HA2 GLY A 1 -2.540 11.570 -1.538 1.00 42.24 H new ATOM 0 HA3 GLY A 1 -3.427 10.100 -1.889 1.00 42.24 H new ATOM 10 N ASN A 2 -1.466 9.602 -0.075 1.00 31.25 N ATOM 11 CA ASN A 2 -0.470 8.835 0.664 1.00 22.14 C ATOM 12 C ASN A 2 -0.871 7.366 0.754 1.00 62.34 C ATOM 13 O ASN A 2 -1.348 6.903 1.791 1.00 61.30 O ATOM 14 CB ASN A 2 -0.290 9.413 2.070 1.00 70.13 C ATOM 15 CG ASN A 2 0.439 10.743 2.060 1.00 32.14 C ATOM 16 OD1 ASN A 2 0.965 11.167 1.031 1.00 12.52 O ATOM 17 ND2 ASN A 2 0.473 11.407 3.209 1.00 30.11 N ATOM 0 H ASN A 2 -2.222 9.975 0.499 1.00 31.25 H new ATOM 0 HA ASN A 2 0.476 8.903 0.127 1.00 22.14 H new ATOM 0 HB2 ASN A 2 -1.267 9.541 2.535 1.00 70.13 H new ATOM 0 HB3 ASN A 2 0.264 8.703 2.684 1.00 70.13 H new ATOM 0 HD21 ASN A 2 0.949 12.307 3.264 1.00 30.11 H new ATOM 0 HD22 ASN A 2 0.023 11.017 4.037 1.00 30.11 H new ATOM 24 N HIS A 3 -0.675 6.637 -0.340 1.00 13.33 N ATOM 25 CA HIS A 3 -1.014 5.219 -0.385 1.00 73.11 C ATOM 26 C HIS A 3 0.090 4.417 -1.067 1.00 53.25 C ATOM 27 O HIS A 3 0.077 4.239 -2.286 1.00 74.11 O ATOM 28 CB HIS A 3 -2.339 5.012 -1.119 1.00 13.30 C ATOM 29 CG HIS A 3 -3.539 5.002 -0.212 1.00 10.31 C ATOM 30 ND1 HIS A 3 -4.490 6.008 -0.226 1.00 12.44 N ATOM 31 CD2 HIS A 3 -3.914 4.089 0.728 1.00 15.35 C ATOM 32 CE1 HIS A 3 -5.402 5.695 0.683 1.00 4.30 C ATOM 33 NE2 HIS A 3 -5.096 4.543 1.286 1.00 12.21 N ATOM 0 H HIS A 3 -0.283 7.005 -1.207 1.00 13.33 H new ATOM 0 HA HIS A 3 -1.116 4.863 0.640 1.00 73.11 H new ATOM 0 HB2 HIS A 3 -2.461 5.803 -1.859 1.00 13.30 H new ATOM 0 HB3 HIS A 3 -2.299 4.069 -1.664 1.00 13.30 H new ATOM 0 HD2 HIS A 3 -3.388 3.182 0.988 1.00 15.35 H new ATOM 0 HE1 HIS A 3 -6.275 6.291 0.906 1.00 4.30 H new ATOM 0 HE2 HIS A 3 -5.634 4.084 2.021 1.00 12.21 H new ATOM 41 N TRP A 4 1.041 3.937 -0.276 1.00 71.24 N ATOM 42 CA TRP A 4 2.153 3.155 -0.805 1.00 41.32 C ATOM 43 C TRP A 4 2.093 1.716 -0.304 1.00 32.42 C ATOM 44 O TRP A 4 2.112 0.772 -1.094 1.00 22.22 O ATOM 45 CB TRP A 4 3.485 3.792 -0.409 1.00 13.24 C ATOM 46 CG TRP A 4 4.645 3.294 -1.217 1.00 53.50 C ATOM 47 CD1 TRP A 4 5.289 3.958 -2.222 1.00 13.53 C ATOM 48 CD2 TRP A 4 5.298 2.026 -1.089 1.00 40.45 C ATOM 49 NE1 TRP A 4 6.302 3.178 -2.727 1.00 21.53 N ATOM 50 CE2 TRP A 4 6.329 1.989 -2.048 1.00 51.03 C ATOM 51 CE3 TRP A 4 5.112 0.918 -0.257 1.00 75.32 C ATOM 52 CZ2 TRP A 4 7.168 0.888 -2.197 1.00 32.32 C ATOM 53 CZ3 TRP A 4 5.947 -0.174 -0.406 1.00 60.12 C ATOM 54 CH2 TRP A 4 6.964 -0.182 -1.369 1.00 70.32 C ATOM 0 H TRP A 4 1.065 4.075 0.734 1.00 71.24 H new ATOM 0 HA TRP A 4 2.073 3.145 -1.892 1.00 41.32 H new ATOM 0 HB2 TRP A 4 3.410 4.874 -0.522 1.00 13.24 H new ATOM 0 HB3 TRP A 4 3.675 3.594 0.646 1.00 13.24 H new ATOM 0 HD1 TRP A 4 5.039 4.950 -2.569 1.00 13.53 H new ATOM 0 HE1 TRP A 4 6.932 3.442 -3.485 1.00 21.53 H new ATOM 0 HE3 TRP A 4 4.330 0.915 0.488 1.00 75.32 H new ATOM 0 HZ2 TRP A 4 7.952 0.879 -2.940 1.00 32.32 H new ATOM 0 HZ3 TRP A 4 5.813 -1.036 0.231 1.00 60.12 H new ATOM 0 HH2 TRP A 4 7.600 -1.050 -1.460 1.00 70.32 H new ATOM 65 N ALA A 5 2.021 1.555 1.014 1.00 21.51 N ATOM 66 CA ALA A 5 1.957 0.232 1.619 1.00 21.03 C ATOM 67 C ALA A 5 0.726 -0.531 1.142 1.00 1.24 C ATOM 68 O ALA A 5 0.708 -1.762 1.140 1.00 11.24 O ATOM 69 CB ALA A 5 1.954 0.345 3.137 1.00 3.05 C ATOM 0 H ALA A 5 2.006 2.326 1.682 1.00 21.51 H new ATOM 0 HA ALA A 5 2.841 -0.325 1.308 1.00 21.03 H new ATOM 0 HB1 ALA A 5 1.906 -0.652 3.576 1.00 3.05 H new ATOM 0 HB2 ALA A 5 2.866 0.843 3.467 1.00 3.05 H new ATOM 0 HB3 ALA A 5 1.088 0.925 3.457 1.00 3.05 H new ATOM 75 N VAL A 6 -0.302 0.208 0.737 1.00 65.12 N ATOM 76 CA VAL A 6 -1.538 -0.400 0.255 1.00 4.23 C ATOM 77 C VAL A 6 -1.265 -1.357 -0.899 1.00 22.34 C ATOM 78 O VAL A 6 -2.033 -2.287 -1.143 1.00 71.25 O ATOM 79 CB VAL A 6 -2.546 0.669 -0.202 1.00 3.43 C ATOM 80 CG1 VAL A 6 -1.975 1.485 -1.352 1.00 40.42 C ATOM 81 CG2 VAL A 6 -3.864 0.021 -0.602 1.00 25.12 C ATOM 0 H VAL A 6 -0.304 1.228 0.733 1.00 65.12 H new ATOM 0 HA VAL A 6 -1.965 -0.957 1.089 1.00 4.23 H new ATOM 0 HB VAL A 6 -2.736 1.344 0.632 1.00 3.43 H new ATOM 0 HG11 VAL A 6 -2.702 2.236 -1.662 1.00 40.42 H new ATOM 0 HG12 VAL A 6 -1.059 1.979 -1.028 1.00 40.42 H new ATOM 0 HG13 VAL A 6 -1.754 0.826 -2.192 1.00 40.42 H new ATOM 0 HG21 VAL A 6 -4.566 0.791 -0.923 1.00 25.12 H new ATOM 0 HG22 VAL A 6 -3.692 -0.677 -1.421 1.00 25.12 H new ATOM 0 HG23 VAL A 6 -4.279 -0.516 0.251 1.00 25.12 H new ATOM 91 N GLY A 7 -0.168 -1.122 -1.609 1.00 53.35 N ATOM 92 CA GLY A 7 0.187 -1.970 -2.732 1.00 42.10 C ATOM 93 C GLY A 7 0.965 -3.199 -2.307 1.00 1.34 C ATOM 94 O GLY A 7 1.034 -4.185 -3.041 1.00 32.20 O ATOM 0 H GLY A 7 0.483 -0.358 -1.427 1.00 53.35 H new ATOM 0 HA2 GLY A 7 -0.720 -2.280 -3.251 1.00 42.10 H new ATOM 0 HA3 GLY A 7 0.781 -1.396 -3.443 1.00 42.10 H new ATOM 98 N HIS A 8 1.554 -3.142 -1.116 1.00 15.02 N ATOM 99 CA HIS A 8 2.333 -4.259 -0.594 1.00 42.42 C ATOM 100 C HIS A 8 1.429 -5.272 0.102 1.00 23.25 C ATOM 101 O HIS A 8 1.597 -6.482 -0.056 1.00 52.43 O ATOM 102 CB HIS A 8 3.398 -3.755 0.381 1.00 74.01 C ATOM 103 CG HIS A 8 4.134 -4.861 1.087 1.00 34.31 C ATOM 104 ND1 HIS A 8 4.806 -5.861 0.404 1.00 54.34 N ATOM 105 CD2 HIS A 8 4.285 -5.097 2.420 1.00 71.21 C ATOM 106 CE1 HIS A 8 5.337 -6.664 1.313 1.00 3.42 C ATOM 107 NE2 HIS A 8 5.049 -6.242 2.545 1.00 40.02 N ATOM 0 H HIS A 8 1.506 -2.334 -0.495 1.00 15.02 H new ATOM 0 HA HIS A 8 2.824 -4.751 -1.433 1.00 42.42 H new ATOM 0 HB2 HIS A 8 4.116 -3.140 -0.162 1.00 74.01 H new ATOM 0 HB3 HIS A 8 2.925 -3.112 1.123 1.00 74.01 H new ATOM 0 HD2 HIS A 8 3.884 -4.502 3.227 1.00 71.21 H new ATOM 0 HE1 HIS A 8 5.924 -7.542 1.087 1.00 3.42 H new ATOM 0 HE2 HIS A 8 5.339 -6.683 3.418 1.00 40.02 H new ATOM 115 N LEU A 9 0.472 -4.771 0.876 1.00 73.34 N ATOM 116 CA LEU A 9 -0.458 -5.632 1.598 1.00 64.31 C ATOM 117 C LEU A 9 -1.550 -6.154 0.670 1.00 63.30 C ATOM 118 O LEU A 9 -1.675 -7.360 0.460 1.00 70.13 O ATOM 119 CB LEU A 9 -1.086 -4.869 2.767 1.00 53.25 C ATOM 120 CG LEU A 9 -0.118 -4.098 3.663 1.00 22.50 C ATOM 121 CD1 LEU A 9 -0.853 -3.008 4.429 1.00 14.21 C ATOM 122 CD2 LEU A 9 0.588 -5.044 4.624 1.00 73.53 C ATOM 0 H LEU A 9 0.320 -3.773 1.020 1.00 73.34 H new ATOM 0 HA LEU A 9 0.100 -6.484 1.986 1.00 64.31 H new ATOM 0 HB2 LEU A 9 -1.816 -4.166 2.365 1.00 53.25 H new ATOM 0 HB3 LEU A 9 -1.634 -5.579 3.386 1.00 53.25 H new ATOM 0 HG LEU A 9 0.634 -3.626 3.031 1.00 22.50 H new ATOM 0 HD11 LEU A 9 -0.148 -2.469 5.062 1.00 14.21 H new ATOM 0 HD12 LEU A 9 -1.312 -2.314 3.724 1.00 14.21 H new ATOM 0 HD13 LEU A 9 -1.627 -3.459 5.050 1.00 14.21 H new ATOM 0 HD21 LEU A 9 1.274 -4.478 5.254 1.00 73.53 H new ATOM 0 HD22 LEU A 9 -0.151 -5.545 5.250 1.00 73.53 H new ATOM 0 HD23 LEU A 9 1.147 -5.788 4.057 1.00 73.53 H new ATOM 134 N MET A 10 -2.336 -5.236 0.116 1.00 54.42 N ATOM 135 CA MET A 10 -3.416 -5.605 -0.793 1.00 14.15 C ATOM 136 C MET A 10 -3.038 -5.297 -2.239 1.00 72.31 C ATOM 137 O MET A 10 -1.918 -4.869 -2.521 1.00 21.34 O ATOM 138 CB MET A 10 -4.700 -4.863 -0.420 1.00 51.43 C ATOM 139 CG MET A 10 -5.134 -5.085 1.020 1.00 74.52 C ATOM 140 SD MET A 10 -5.928 -6.684 1.268 1.00 14.51 S ATOM 141 CE MET A 10 -6.862 -6.371 2.763 1.00 64.43 C ATOM 0 H MET A 10 -2.246 -4.233 0.280 1.00 54.42 H new ATOM 0 HA MET A 10 -3.585 -6.678 -0.701 1.00 14.15 H new ATOM 0 HB2 MET A 10 -4.555 -3.796 -0.587 1.00 51.43 H new ATOM 0 HB3 MET A 10 -5.501 -5.183 -1.086 1.00 51.43 H new ATOM 0 HG2 MET A 10 -4.264 -5.011 1.673 1.00 74.52 H new ATOM 0 HG3 MET A 10 -5.822 -4.293 1.314 1.00 74.52 H new ATOM 0 HE1 MET A 10 -7.409 -7.270 3.045 1.00 64.43 H new ATOM 0 HE2 MET A 10 -6.180 -6.094 3.567 1.00 64.43 H new ATOM 0 HE3 MET A 10 -7.566 -5.558 2.588 1.00 64.43 H new TER 151 MET A 10