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= -0.103 X(o=-0.1,f=-0.3) USER MOD Single : A 8 HIS : no HD1:sc= -0.145 X(o=-0.15,f=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.624 6.840 -4.784 1.00 51.03 N ATOM 2 CA GLY A 1 -2.621 8.157 -4.175 1.00 33.11 C ATOM 3 C GLY A 1 -1.578 8.289 -3.083 1.00 52.03 C ATOM 4 O GLY A 1 -0.431 7.876 -3.257 1.00 62.53 O ATOM 0 H1 GLY A 1 -3.354 6.801 -5.524 1.00 51.03 H new ATOM 0 H2 GLY A 1 -1.693 6.651 -5.206 1.00 51.03 H new ATOM 0 H3 GLY A 1 -2.827 6.123 -4.059 1.00 51.03 H new ATOM 0 HA2 GLY A 1 -2.436 8.908 -4.943 1.00 33.11 H new ATOM 0 HA3 GLY A 1 -3.607 8.363 -3.758 1.00 33.11 H new ATOM 10 N ASN A 2 -1.975 8.866 -1.954 1.00 73.10 N ATOM 11 CA ASN A 2 -1.066 9.053 -0.830 1.00 11.01 C ATOM 12 C ASN A 2 -1.029 7.809 0.053 1.00 21.11 C ATOM 13 O ASN A 2 -1.326 7.872 1.246 1.00 44.34 O ATOM 14 CB ASN A 2 -1.488 10.267 -0.001 1.00 22.31 C ATOM 15 CG ASN A 2 -1.659 11.515 -0.848 1.00 3.35 C ATOM 16 OD1 ASN A 2 -0.680 12.129 -1.271 1.00 62.21 O ATOM 17 ND2 ASN A 2 -2.907 11.893 -1.098 1.00 12.42 N ATOM 0 H ASN A 2 -2.921 9.212 -1.793 1.00 73.10 H new ATOM 0 HA ASN A 2 -0.066 9.224 -1.229 1.00 11.01 H new ATOM 0 HB2 ASN A 2 -2.425 10.047 0.510 1.00 22.31 H new ATOM 0 HB3 ASN A 2 -0.741 10.454 0.770 1.00 22.31 H new ATOM 0 HD21 ASN A 2 -3.085 12.724 -1.662 1.00 12.42 H new ATOM 0 HD22 ASN A 2 -3.688 11.352 -0.726 1.00 12.42 H new ATOM 24 N HIS A 3 -0.660 6.679 -0.543 1.00 23.31 N ATOM 25 CA HIS A 3 -0.583 5.420 0.189 1.00 3.13 C ATOM 26 C HIS A 3 0.022 4.322 -0.681 1.00 24.33 C ATOM 27 O HIS A 3 -0.641 3.782 -1.566 1.00 41.21 O ATOM 28 CB HIS A 3 -1.970 4.997 0.669 1.00 52.32 C ATOM 29 CG HIS A 3 -1.958 4.201 1.946 1.00 11.24 C ATOM 30 ND1 HIS A 3 -2.836 4.451 2.986 1.00 4.04 N ATOM 31 CD2 HIS A 3 -1.158 3.162 2.318 1.00 2.13 C ATOM 32 CE1 HIS A 3 -2.558 3.581 3.946 1.00 22.33 C ATOM 33 NE2 HIS A 3 -1.552 2.782 3.588 1.00 13.03 N ATOM 0 H HIS A 3 -0.410 6.610 -1.529 1.00 23.31 H new ATOM 0 HA HIS A 3 0.062 5.572 1.055 1.00 3.13 H new ATOM 0 HB2 HIS A 3 -2.581 5.888 0.814 1.00 52.32 H new ATOM 0 HB3 HIS A 3 -2.449 4.406 -0.111 1.00 52.32 H new ATOM 0 HD2 HIS A 3 -0.366 2.719 1.732 1.00 2.13 H new ATOM 0 HE1 HIS A 3 -3.077 3.526 4.892 1.00 22.33 H new ATOM 0 HE2 HIS A 3 -1.148 2.030 4.147 1.00 13.03 H new ATOM 41 N TRP A 4 1.283 3.998 -0.422 1.00 32.03 N ATOM 42 CA TRP A 4 1.978 2.965 -1.182 1.00 12.03 C ATOM 43 C TRP A 4 1.920 1.624 -0.458 1.00 75.50 C ATOM 44 O TRP A 4 1.952 0.567 -1.088 1.00 20.14 O ATOM 45 CB TRP A 4 3.435 3.369 -1.418 1.00 0.10 C ATOM 46 CG TRP A 4 4.211 2.357 -2.205 1.00 52.30 C ATOM 47 CD1 TRP A 4 4.472 2.385 -3.545 1.00 34.01 C ATOM 48 CD2 TRP A 4 4.827 1.167 -1.700 1.00 40.44 C ATOM 49 NE1 TRP A 4 5.212 1.284 -3.904 1.00 71.55 N ATOM 50 CE2 TRP A 4 5.444 0.522 -2.790 1.00 40.42 C ATOM 51 CE3 TRP A 4 4.918 0.584 -0.433 1.00 31.40 C ATOM 52 CZ2 TRP A 4 6.140 -0.675 -2.649 1.00 55.50 C ATOM 53 CZ3 TRP A 4 5.610 -0.604 -0.295 1.00 50.42 C ATOM 54 CH2 TRP A 4 6.213 -1.223 -1.397 1.00 12.11 C ATOM 0 H TRP A 4 1.845 4.435 0.308 1.00 32.03 H new ATOM 0 HA TRP A 4 1.478 2.859 -2.144 1.00 12.03 H new ATOM 0 HB2 TRP A 4 3.459 4.324 -1.943 1.00 0.10 H new ATOM 0 HB3 TRP A 4 3.923 3.522 -0.455 1.00 0.10 H new ATOM 0 HD1 TRP A 4 4.145 3.159 -4.223 1.00 34.01 H new ATOM 0 HE1 TRP A 4 5.536 1.069 -4.847 1.00 71.55 H new ATOM 0 HE3 TRP A 4 4.456 1.054 0.423 1.00 31.40 H new ATOM 0 HZ2 TRP A 4 6.606 -1.154 -3.497 1.00 55.50 H new ATOM 0 HZ3 TRP A 4 5.687 -1.063 0.680 1.00 50.42 H new ATOM 0 HH2 TRP A 4 6.746 -2.151 -1.256 1.00 12.11 H new ATOM 65 N ALA A 5 1.835 1.676 0.867 1.00 53.10 N ATOM 66 CA ALA A 5 1.771 0.464 1.676 1.00 74.33 C ATOM 67 C ALA A 5 0.603 -0.418 1.250 1.00 45.42 C ATOM 68 O ALA A 5 0.625 -1.633 1.446 1.00 52.21 O ATOM 69 CB ALA A 5 1.657 0.820 3.151 1.00 51.11 C ATOM 0 H ALA A 5 1.809 2.543 1.403 1.00 53.10 H new ATOM 0 HA ALA A 5 2.692 -0.098 1.520 1.00 74.33 H new ATOM 0 HB1 ALA A 5 1.610 -0.094 3.743 1.00 51.11 H new ATOM 0 HB2 ALA A 5 2.527 1.404 3.453 1.00 51.11 H new ATOM 0 HB3 ALA A 5 0.752 1.406 3.315 1.00 51.11 H new ATOM 75 N VAL A 6 -0.420 0.202 0.669 1.00 51.22 N ATOM 76 CA VAL A 6 -1.599 -0.528 0.215 1.00 42.45 C ATOM 77 C VAL A 6 -1.250 -1.483 -0.920 1.00 3.12 C ATOM 78 O VAL A 6 -1.924 -2.490 -1.128 1.00 44.12 O ATOM 79 CB VAL A 6 -2.704 0.432 -0.256 1.00 44.34 C ATOM 80 CG1 VAL A 6 -2.262 1.188 -1.501 1.00 65.22 C ATOM 81 CG2 VAL A 6 -3.996 -0.329 -0.519 1.00 2.44 C ATOM 0 H VAL A 6 -0.456 1.208 0.502 1.00 51.22 H new ATOM 0 HA VAL A 6 -1.965 -1.101 1.067 1.00 42.45 H new ATOM 0 HB VAL A 6 -2.889 1.158 0.536 1.00 44.34 H new ATOM 0 HG11 VAL A 6 -3.057 1.862 -1.819 1.00 65.22 H new ATOM 0 HG12 VAL A 6 -1.365 1.765 -1.277 1.00 65.22 H new ATOM 0 HG13 VAL A 6 -2.047 0.479 -2.300 1.00 65.22 H new ATOM 0 HG21 VAL A 6 -4.767 0.366 -0.851 1.00 2.44 H new ATOM 0 HG22 VAL A 6 -3.826 -1.079 -1.292 1.00 2.44 H new ATOM 0 HG23 VAL A 6 -4.322 -0.820 0.398 1.00 2.44 H new ATOM 91 N GLY A 7 -0.190 -1.159 -1.656 1.00 25.30 N ATOM 92 CA GLY A 7 0.230 -1.998 -2.763 1.00 24.35 C ATOM 93 C GLY A 7 1.288 -3.004 -2.357 1.00 33.11 C ATOM 94 O GLY A 7 2.026 -3.514 -3.202 1.00 45.43 O ATOM 0 H GLY A 7 0.385 -0.330 -1.505 1.00 25.30 H new ATOM 0 HA2 GLY A 7 -0.635 -2.526 -3.163 1.00 24.35 H new ATOM 0 HA3 GLY A 7 0.619 -1.370 -3.564 1.00 24.35 H new ATOM 98 N HIS A 8 1.366 -3.290 -1.062 1.00 1.33 N ATOM 99 CA HIS A 8 2.344 -4.241 -0.545 1.00 54.31 C ATOM 100 C HIS A 8 1.650 -5.405 0.157 1.00 33.15 C ATOM 101 O HIS A 8 2.092 -6.552 0.064 1.00 60.03 O ATOM 102 CB HIS A 8 3.303 -3.547 0.422 1.00 73.41 C ATOM 103 CG HIS A 8 4.355 -4.462 0.988 1.00 34.24 C ATOM 104 ND1 HIS A 8 5.584 -4.647 0.379 1.00 52.00 N ATOM 105 CD2 HIS A 8 4.328 -5.230 2.113 1.00 12.44 C ATOM 106 CE1 HIS A 8 6.264 -5.504 1.127 1.00 33.44 C ATOM 107 NE2 HIS A 8 5.546 -5.884 2.186 1.00 11.42 N ATOM 0 H HIS A 8 0.763 -2.877 -0.350 1.00 1.33 H new ATOM 0 HA HIS A 8 2.913 -4.633 -1.388 1.00 54.31 H new ATOM 0 HB2 HIS A 8 3.792 -2.721 -0.095 1.00 73.41 H new ATOM 0 HB3 HIS A 8 2.729 -3.115 1.242 1.00 73.41 H new ATOM 0 HD2 HIS A 8 3.511 -5.313 2.815 1.00 12.44 H new ATOM 0 HE1 HIS A 8 7.264 -5.848 0.909 1.00 33.44 H new ATOM 0 HE2 HIS A 8 5.840 -6.535 2.914 1.00 11.42 H new ATOM 115 N LEU A 9 0.565 -5.103 0.860 1.00 1.13 N ATOM 116 CA LEU A 9 -0.189 -6.124 1.580 1.00 54.33 C ATOM 117 C LEU A 9 -1.384 -6.598 0.759 1.00 11.02 C ATOM 118 O LEU A 9 -1.501 -7.782 0.442 1.00 72.14 O ATOM 119 CB LEU A 9 -0.665 -5.580 2.927 1.00 62.35 C ATOM 120 CG LEU A 9 0.397 -4.894 3.787 1.00 64.32 C ATOM 121 CD1 LEU A 9 -0.252 -4.148 4.943 1.00 2.35 C ATOM 122 CD2 LEU A 9 1.404 -5.911 4.304 1.00 40.34 C ATOM 0 H LEU A 9 0.187 -4.160 0.947 1.00 1.13 H new ATOM 0 HA LEU A 9 0.471 -6.974 1.752 1.00 54.33 H new ATOM 0 HB2 LEU A 9 -1.471 -4.869 2.745 1.00 62.35 H new ATOM 0 HB3 LEU A 9 -1.090 -6.404 3.499 1.00 62.35 H new ATOM 0 HG LEU A 9 0.927 -4.171 3.167 1.00 64.32 H new ATOM 0 HD11 LEU A 9 0.519 -3.666 5.544 1.00 2.35 H new ATOM 0 HD12 LEU A 9 -0.932 -3.392 4.552 1.00 2.35 H new ATOM 0 HD13 LEU A 9 -0.809 -4.851 5.563 1.00 2.35 H new ATOM 0 HD21 LEU A 9 2.152 -5.405 4.914 1.00 40.34 H new ATOM 0 HD22 LEU A 9 0.889 -6.658 4.908 1.00 40.34 H new ATOM 0 HD23 LEU A 9 1.893 -6.399 3.461 1.00 40.34 H new ATOM 134 N MET A 10 -2.267 -5.667 0.417 1.00 60.42 N ATOM 135 CA MET A 10 -3.452 -5.989 -0.370 1.00 21.12 C ATOM 136 C MET A 10 -3.436 -5.251 -1.705 1.00 31.45 C ATOM 137 O MET A 10 -3.513 -5.867 -2.768 1.00 51.24 O ATOM 138 CB MET A 10 -4.720 -5.632 0.408 1.00 71.04 C ATOM 139 CG MET A 10 -4.759 -4.187 0.877 1.00 71.43 C ATOM 140 SD MET A 10 -6.362 -3.719 1.556 1.00 1.32 S ATOM 141 CE MET A 10 -7.253 -3.298 0.060 1.00 3.41 C ATOM 0 H MET A 10 -2.185 -4.683 0.672 1.00 60.42 H new ATOM 0 HA MET A 10 -3.445 -7.061 -0.568 1.00 21.12 H new ATOM 0 HB2 MET A 10 -5.589 -5.825 -0.221 1.00 71.04 H new ATOM 0 HB3 MET A 10 -4.802 -6.289 1.274 1.00 71.04 H new ATOM 0 HG2 MET A 10 -3.990 -4.034 1.634 1.00 71.43 H new ATOM 0 HG3 MET A 10 -4.518 -3.531 0.040 1.00 71.43 H new ATOM 0 HE1 MET A 10 -8.266 -2.987 0.315 1.00 3.41 H new ATOM 0 HE2 MET A 10 -6.741 -2.483 -0.451 1.00 3.41 H new ATOM 0 HE3 MET A 10 -7.295 -4.168 -0.596 1.00 3.41 H new TER 151 MET A 10