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+ 170:sc= -0.0118 (180deg=-0.145) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.0749 X(o=-0.075,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.125 X(o=-0.12,f=-0.012) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.816 11.142 2.626 1.00 64.44 N ATOM 2 CA GLY A 1 -0.400 10.844 2.742 1.00 61.31 C ATOM 3 C GLY A 1 -0.142 9.508 3.410 1.00 41.24 C ATOM 4 O GLY A 1 0.859 9.339 4.106 1.00 70.40 O ATOM 0 H1 GLY A 1 -1.939 12.129 2.322 1.00 64.44 H new ATOM 0 H2 GLY A 1 -2.248 10.507 1.925 1.00 64.44 H new ATOM 0 H3 GLY A 1 -2.276 11.004 3.548 1.00 64.44 H new ATOM 0 HA2 GLY A 1 0.051 10.844 1.750 1.00 61.31 H new ATOM 0 HA3 GLY A 1 0.089 11.633 3.314 1.00 61.31 H new ATOM 10 N ASN A 2 -1.046 8.558 3.200 1.00 64.54 N ATOM 11 CA ASN A 2 -0.911 7.231 3.790 1.00 21.55 C ATOM 12 C ASN A 2 0.176 6.429 3.083 1.00 73.24 C ATOM 13 O ASN A 2 0.808 6.913 2.143 1.00 44.24 O ATOM 14 CB ASN A 2 -2.244 6.480 3.717 1.00 63.33 C ATOM 15 CG ASN A 2 -3.103 6.708 4.945 1.00 11.05 C ATOM 16 OD1 ASN A 2 -3.828 7.699 5.035 1.00 12.45 O ATOM 17 ND2 ASN A 2 -3.027 5.788 5.899 1.00 61.22 N ATOM 0 H ASN A 2 -1.880 8.682 2.626 1.00 64.54 H new ATOM 0 HA ASN A 2 -0.626 7.352 4.835 1.00 21.55 H new ATOM 0 HB2 ASN A 2 -2.790 6.800 2.830 1.00 63.33 H new ATOM 0 HB3 ASN A 2 -2.051 5.413 3.605 1.00 63.33 H new ATOM 0 HD21 ASN A 2 -3.583 5.887 6.748 1.00 61.22 H new ATOM 0 HD22 ASN A 2 -2.413 4.982 5.783 1.00 61.22 H new ATOM 24 N HIS A 3 0.389 5.198 3.540 1.00 4.33 N ATOM 25 CA HIS A 3 1.400 4.328 2.950 1.00 51.23 C ATOM 26 C HIS A 3 0.855 3.626 1.710 1.00 51.44 C ATOM 27 O HIS A 3 -0.227 3.955 1.224 1.00 54.13 O ATOM 28 CB HIS A 3 1.871 3.291 3.971 1.00 72.13 C ATOM 29 CG HIS A 3 3.367 3.211 4.099 1.00 14.31 C ATOM 30 ND1 HIS A 3 4.098 4.114 4.853 1.00 11.41 N ATOM 31 CD2 HIS A 3 4.243 2.320 3.555 1.00 12.51 C ATOM 32 CE1 HIS A 3 5.372 3.762 4.753 1.00 75.33 C ATOM 33 NE2 HIS A 3 5.508 2.684 3.980 1.00 60.04 N ATOM 0 H HIS A 3 -0.125 4.781 4.316 1.00 4.33 H new ATOM 0 HA HIS A 3 2.248 4.946 2.654 1.00 51.23 H new ATOM 0 HB2 HIS A 3 1.443 3.531 4.944 1.00 72.13 H new ATOM 0 HB3 HIS A 3 1.486 2.312 3.686 1.00 72.13 H new ATOM 0 HD2 HIS A 3 3.996 1.487 2.913 1.00 12.51 H new ATOM 0 HE1 HIS A 3 6.190 4.279 5.233 1.00 75.33 H new ATOM 0 HE2 HIS A 3 6.383 2.215 3.746 1.00 60.04 H new ATOM 41 N TRP A 4 1.612 2.660 1.203 1.00 51.04 N ATOM 42 CA TRP A 4 1.206 1.912 0.019 1.00 71.41 C ATOM 43 C TRP A 4 0.852 0.473 0.378 1.00 2.20 C ATOM 44 O TRP A 4 -0.172 -0.051 -0.058 1.00 10.03 O ATOM 45 CB TRP A 4 2.321 1.929 -1.028 1.00 51.13 C ATOM 46 CG TRP A 4 3.650 1.497 -0.488 1.00 40.32 C ATOM 47 CD1 TRP A 4 4.571 2.282 0.146 1.00 73.21 C ATOM 48 CD2 TRP A 4 4.208 0.179 -0.534 1.00 32.33 C ATOM 49 NE1 TRP A 4 5.668 1.530 0.496 1.00 0.42 N ATOM 50 CE2 TRP A 4 5.468 0.237 0.090 1.00 54.23 C ATOM 51 CE3 TRP A 4 3.763 -1.045 -1.043 1.00 42.03 C ATOM 52 CZ2 TRP A 4 6.288 -0.881 0.218 1.00 32.14 C ATOM 53 CZ3 TRP A 4 4.577 -2.154 -0.915 1.00 13.44 C ATOM 54 CH2 TRP A 4 5.828 -2.067 -0.288 1.00 12.44 C ATOM 0 H TRP A 4 2.511 2.376 1.593 1.00 51.04 H new ATOM 0 HA TRP A 4 0.320 2.392 -0.396 1.00 71.41 H new ATOM 0 HB2 TRP A 4 2.043 1.275 -1.855 1.00 51.13 H new ATOM 0 HB3 TRP A 4 2.412 2.936 -1.435 1.00 51.13 H new ATOM 0 HD1 TRP A 4 4.455 3.337 0.343 1.00 73.21 H new ATOM 0 HE1 TRP A 4 6.496 1.878 0.979 1.00 0.42 H new ATOM 0 HE3 TRP A 4 2.801 -1.122 -1.527 1.00 42.03 H new ATOM 0 HZ2 TRP A 4 7.253 -0.815 0.699 1.00 32.14 H new ATOM 0 HZ3 TRP A 4 4.244 -3.105 -1.305 1.00 13.44 H new ATOM 0 HH2 TRP A 4 6.440 -2.952 -0.203 1.00 12.44 H new ATOM 65 N ALA A 5 1.705 -0.160 1.177 1.00 30.24 N ATOM 66 CA ALA A 5 1.480 -1.537 1.596 1.00 72.31 C ATOM 67 C ALA A 5 0.095 -1.704 2.211 1.00 32.25 C ATOM 68 O ALA A 5 -0.495 -2.785 2.155 1.00 64.04 O ATOM 69 CB ALA A 5 2.554 -1.970 2.584 1.00 23.33 C ATOM 0 H ALA A 5 2.558 0.259 1.547 1.00 30.24 H new ATOM 0 HA ALA A 5 1.536 -2.173 0.713 1.00 72.31 H new ATOM 0 HB1 ALA A 5 2.374 -3.001 2.889 1.00 23.33 H new ATOM 0 HB2 ALA A 5 3.534 -1.897 2.112 1.00 23.33 H new ATOM 0 HB3 ALA A 5 2.525 -1.322 3.460 1.00 23.33 H new ATOM 75 N VAL A 6 -0.421 -0.629 2.798 1.00 32.32 N ATOM 76 CA VAL A 6 -1.740 -0.656 3.423 1.00 11.13 C ATOM 77 C VAL A 6 -2.787 -1.213 2.468 1.00 12.13 C ATOM 78 O VAL A 6 -3.769 -1.821 2.893 1.00 5.24 O ATOM 79 CB VAL A 6 -2.170 0.747 3.883 1.00 64.11 C ATOM 80 CG1 VAL A 6 -1.220 1.278 4.946 1.00 51.41 C ATOM 81 CG2 VAL A 6 -2.242 1.698 2.697 1.00 61.30 C ATOM 0 H VAL A 6 0.054 0.272 2.854 1.00 32.32 H new ATOM 0 HA VAL A 6 -1.667 -1.307 4.294 1.00 11.13 H new ATOM 0 HB VAL A 6 -3.164 0.676 4.324 1.00 64.11 H new ATOM 0 HG11 VAL A 6 -1.542 2.272 5.258 1.00 51.41 H new ATOM 0 HG12 VAL A 6 -1.225 0.608 5.806 1.00 51.41 H new ATOM 0 HG13 VAL A 6 -0.211 1.335 4.537 1.00 51.41 H new ATOM 0 HG21 VAL A 6 -2.548 2.686 3.041 1.00 61.30 H new ATOM 0 HG22 VAL A 6 -1.262 1.765 2.225 1.00 61.30 H new ATOM 0 HG23 VAL A 6 -2.968 1.325 1.975 1.00 61.30 H new ATOM 91 N GLY A 7 -2.575 -1.000 1.173 1.00 44.33 N ATOM 92 CA GLY A 7 -3.511 -1.486 0.177 1.00 74.44 C ATOM 93 C GLY A 7 -2.863 -2.432 -0.815 1.00 42.10 C ATOM 94 O GLY A 7 -3.512 -3.341 -1.332 1.00 32.44 O ATOM 0 H GLY A 7 -1.771 -0.499 0.796 1.00 44.33 H new ATOM 0 HA2 GLY A 7 -4.335 -1.996 0.676 1.00 74.44 H new ATOM 0 HA3 GLY A 7 -3.938 -0.639 -0.359 1.00 74.44 H new ATOM 98 N HIS A 8 -1.579 -2.217 -1.083 1.00 60.42 N ATOM 99 CA HIS A 8 -0.843 -3.058 -2.021 1.00 4.42 C ATOM 100 C HIS A 8 -0.468 -4.390 -1.378 1.00 41.22 C ATOM 101 O HIS A 8 -0.175 -5.365 -2.072 1.00 44.44 O ATOM 102 CB HIS A 8 0.415 -2.337 -2.505 1.00 2.32 C ATOM 103 CG HIS A 8 0.417 -2.037 -3.978 1.00 73.35 C ATOM 104 ND1 HIS A 8 1.555 -2.154 -4.758 1.00 22.22 N ATOM 105 CD2 HIS A 8 -0.600 -1.626 -4.786 1.00 1.00 C ATOM 106 CE1 HIS A 8 1.216 -1.820 -5.995 1.00 53.34 C ATOM 107 NE2 HIS A 8 -0.078 -1.493 -6.061 1.00 64.21 N ATOM 0 H HIS A 8 -1.027 -1.468 -0.664 1.00 60.42 H new ATOM 0 HA HIS A 8 -1.488 -3.258 -2.876 1.00 4.42 H new ATOM 0 HB2 HIS A 8 0.521 -1.403 -1.954 1.00 2.32 H new ATOM 0 HB3 HIS A 8 1.286 -2.948 -2.267 1.00 2.32 H new ATOM 0 HD2 HIS A 8 -1.621 -1.439 -4.488 1.00 1.00 H new ATOM 0 HE1 HIS A 8 1.894 -1.813 -6.836 1.00 53.34 H new ATOM 0 HE2 HIS A 8 -0.586 -1.200 -6.895 1.00 64.21 H new ATOM 115 N LEU A 9 -0.477 -4.423 -0.050 1.00 0.32 N ATOM 116 CA LEU A 9 -0.136 -5.635 0.687 1.00 35.24 C ATOM 117 C LEU A 9 -1.284 -6.060 1.596 1.00 2.42 C ATOM 118 O LEU A 9 -1.954 -7.060 1.341 1.00 21.43 O ATOM 119 CB LEU A 9 1.131 -5.414 1.515 1.00 12.34 C ATOM 120 CG LEU A 9 2.457 -5.638 0.787 1.00 31.34 C ATOM 121 CD1 LEU A 9 3.629 -5.333 1.707 1.00 21.44 C ATOM 122 CD2 LEU A 9 2.543 -7.065 0.265 1.00 12.21 C ATOM 0 H LEU A 9 -0.717 -3.625 0.538 1.00 0.32 H new ATOM 0 HA LEU A 9 0.045 -6.431 -0.035 1.00 35.24 H new ATOM 0 HB2 LEU A 9 1.117 -4.393 1.897 1.00 12.34 H new ATOM 0 HB3 LEU A 9 1.097 -6.078 2.378 1.00 12.34 H new ATOM 0 HG LEU A 9 2.503 -4.958 -0.063 1.00 31.34 H new ATOM 0 HD11 LEU A 9 4.564 -5.498 1.172 1.00 21.44 H new ATOM 0 HD12 LEU A 9 3.575 -4.294 2.032 1.00 21.44 H new ATOM 0 HD13 LEU A 9 3.589 -5.988 2.577 1.00 21.44 H new ATOM 0 HD21 LEU A 9 3.493 -7.207 -0.250 1.00 12.21 H new ATOM 0 HD22 LEU A 9 2.475 -7.763 1.100 1.00 12.21 H new ATOM 0 HD23 LEU A 9 1.723 -7.249 -0.429 1.00 12.21 H new ATOM 134 N MET A 10 -1.507 -5.291 2.657 1.00 22.01 N ATOM 135 CA MET A 10 -2.578 -5.586 3.603 1.00 23.30 C ATOM 136 C MET A 10 -3.723 -4.590 3.456 1.00 4.43 C ATOM 137 O MET A 10 -4.834 -4.832 3.929 1.00 3.23 O ATOM 138 CB MET A 10 -2.043 -5.558 5.036 1.00 71.42 C ATOM 139 CG MET A 10 -1.600 -4.178 5.493 1.00 74.21 C ATOM 140 SD MET A 10 -0.472 -4.240 6.899 1.00 31.44 S ATOM 141 CE MET A 10 1.008 -3.533 6.177 1.00 25.44 C ATOM 0 H MET A 10 -0.961 -4.460 2.883 1.00 22.01 H new ATOM 0 HA MET A 10 -2.958 -6.584 3.384 1.00 23.30 H new ATOM 0 HB2 MET A 10 -2.817 -5.924 5.711 1.00 71.42 H new ATOM 0 HB3 MET A 10 -1.201 -6.245 5.114 1.00 71.42 H new ATOM 0 HG2 MET A 10 -1.113 -3.664 4.664 1.00 74.21 H new ATOM 0 HG3 MET A 10 -2.477 -3.590 5.762 1.00 74.21 H new ATOM 0 HE1 MET A 10 1.800 -3.503 6.926 1.00 25.44 H new ATOM 0 HE2 MET A 10 1.329 -4.144 5.333 1.00 25.44 H new ATOM 0 HE3 MET A 10 0.797 -2.521 5.832 1.00 25.44 H new TER 151 MET A 10