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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.344 X(o=-0.34,f=-0.28) USER MOD Single : A 3 HIS : no HD1:sc= -0.215 X(o=-0.22,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 -159:sc= -0.0786 (180deg=-0.474) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.929 6.911 -4.432 1.00 74.53 N ATOM 2 CA GLY A 1 -2.577 8.273 -4.072 1.00 50.23 C ATOM 3 C GLY A 1 -2.380 8.446 -2.580 1.00 0.21 C ATOM 4 O GLY A 1 -3.279 8.157 -1.790 1.00 74.34 O ATOM 0 H1 GLY A 1 -3.053 6.845 -5.463 1.00 74.53 H new ATOM 0 H2 GLY A 1 -2.170 6.266 -4.132 1.00 74.53 H new ATOM 0 H3 GLY A 1 -3.816 6.645 -3.959 1.00 74.53 H new ATOM 0 HA2 GLY A 1 -1.662 8.558 -4.591 1.00 50.23 H new ATOM 0 HA3 GLY A 1 -3.361 8.950 -4.413 1.00 50.23 H new ATOM 10 N ASN A 2 -1.200 8.917 -2.191 1.00 33.14 N ATOM 11 CA ASN A 2 -0.887 9.125 -0.782 1.00 72.22 C ATOM 12 C ASN A 2 -1.010 7.822 0.001 1.00 34.34 C ATOM 13 O ASN A 2 -1.482 7.810 1.138 1.00 44.01 O ATOM 14 CB ASN A 2 -1.816 10.183 -0.182 1.00 72.35 C ATOM 15 CG ASN A 2 -1.354 10.651 1.184 1.00 13.42 C ATOM 16 OD1 ASN A 2 -2.095 10.570 2.163 1.00 4.22 O ATOM 17 ND2 ASN A 2 -0.123 11.145 1.256 1.00 0.53 N ATOM 0 H ASN A 2 -0.445 9.162 -2.831 1.00 33.14 H new ATOM 0 HA ASN A 2 0.143 9.474 -0.713 1.00 72.22 H new ATOM 0 HB2 ASN A 2 -1.872 11.038 -0.856 1.00 72.35 H new ATOM 0 HB3 ASN A 2 -2.823 9.774 -0.101 1.00 72.35 H new ATOM 0 HD21 ASN A 2 0.242 11.476 2.149 1.00 0.53 H new ATOM 0 HD22 ASN A 2 0.457 11.193 0.418 1.00 0.53 H new ATOM 24 N HIS A 3 -0.579 6.725 -0.615 1.00 24.43 N ATOM 25 CA HIS A 3 -0.639 5.417 0.026 1.00 13.53 C ATOM 26 C HIS A 3 0.062 4.362 -0.827 1.00 40.10 C ATOM 27 O HIS A 3 -0.453 3.946 -1.864 1.00 44.14 O ATOM 28 CB HIS A 3 -2.091 5.008 0.267 1.00 42.11 C ATOM 29 CG HIS A 3 -2.277 4.069 1.426 1.00 22.41 C ATOM 30 ND1 HIS A 3 -3.424 4.063 2.203 1.00 75.23 N ATOM 31 CD2 HIS A 3 -1.439 3.112 1.917 1.00 32.23 C ATOM 32 CE1 HIS A 3 -3.264 3.127 3.127 1.00 33.51 C ATOM 33 NE2 HIS A 3 -2.080 2.524 2.994 1.00 32.41 N ATOM 0 H HIS A 3 -0.185 6.717 -1.556 1.00 24.43 H new ATOM 0 HA HIS A 3 -0.125 5.487 0.985 1.00 13.53 H new ATOM 0 HB2 HIS A 3 -2.686 5.905 0.440 1.00 42.11 H new ATOM 0 HB3 HIS A 3 -2.480 4.536 -0.636 1.00 42.11 H new ATOM 0 HD2 HIS A 3 -0.460 2.860 1.537 1.00 32.23 H new ATOM 0 HE1 HIS A 3 -3.993 2.884 3.886 1.00 33.51 H new ATOM 0 HE2 HIS A 3 -1.716 1.771 3.577 1.00 32.41 H new ATOM 41 N TRP A 4 1.238 3.936 -0.382 1.00 12.03 N ATOM 42 CA TRP A 4 2.010 2.932 -1.106 1.00 4.31 C ATOM 43 C TRP A 4 1.967 1.588 -0.384 1.00 62.53 C ATOM 44 O TRP A 4 2.067 0.534 -1.009 1.00 62.22 O ATOM 45 CB TRP A 4 3.459 3.392 -1.268 1.00 11.45 C ATOM 46 CG TRP A 4 4.335 2.372 -1.931 1.00 10.51 C ATOM 47 CD1 TRP A 4 4.704 2.338 -3.245 1.00 45.52 C ATOM 48 CD2 TRP A 4 4.951 1.236 -1.311 1.00 35.40 C ATOM 49 NE1 TRP A 4 5.512 1.252 -3.480 1.00 33.53 N ATOM 50 CE2 TRP A 4 5.678 0.561 -2.310 1.00 5.34 C ATOM 51 CE3 TRP A 4 4.958 0.727 -0.009 1.00 72.41 C ATOM 52 CZ2 TRP A 4 6.404 -0.598 -2.044 1.00 53.21 C ATOM 53 CZ3 TRP A 4 5.678 -0.423 0.251 1.00 20.33 C ATOM 54 CH2 TRP A 4 6.394 -1.075 -0.762 1.00 20.15 C ATOM 0 H TRP A 4 1.678 4.269 0.476 1.00 12.03 H new ATOM 0 HA TRP A 4 1.564 2.808 -2.093 1.00 4.31 H new ATOM 0 HB2 TRP A 4 3.478 4.312 -1.853 1.00 11.45 H new ATOM 0 HB3 TRP A 4 3.869 3.630 -0.287 1.00 11.45 H new ATOM 0 HD1 TRP A 4 4.404 3.059 -3.991 1.00 45.52 H new ATOM 0 HE1 TRP A 4 5.922 1.001 -4.380 1.00 33.53 H new ATOM 0 HE3 TRP A 4 4.411 1.223 0.779 1.00 72.41 H new ATOM 0 HZ2 TRP A 4 6.956 -1.103 -2.823 1.00 53.21 H new ATOM 0 HZ3 TRP A 4 5.689 -0.827 1.253 1.00 20.33 H new ATOM 0 HH2 TRP A 4 6.949 -1.971 -0.526 1.00 20.15 H new ATOM 65 N ALA A 5 1.818 1.636 0.936 1.00 2.14 N ATOM 66 CA ALA A 5 1.760 0.423 1.742 1.00 2.34 C ATOM 67 C ALA A 5 0.596 -0.464 1.315 1.00 45.24 C ATOM 68 O ALA A 5 0.628 -1.680 1.501 1.00 41.43 O ATOM 69 CB ALA A 5 1.645 0.775 3.218 1.00 44.54 C ATOM 0 H ALA A 5 1.735 2.502 1.469 1.00 2.14 H new ATOM 0 HA ALA A 5 2.684 -0.134 1.584 1.00 2.34 H new ATOM 0 HB1 ALA A 5 1.603 -0.140 3.808 1.00 44.54 H new ATOM 0 HB2 ALA A 5 2.512 1.362 3.521 1.00 44.54 H new ATOM 0 HB3 ALA A 5 0.738 1.356 3.384 1.00 44.54 H new ATOM 75 N VAL A 6 -0.434 0.153 0.743 1.00 51.11 N ATOM 76 CA VAL A 6 -1.610 -0.582 0.288 1.00 42.20 C ATOM 77 C VAL A 6 -1.264 -1.508 -0.870 1.00 32.12 C ATOM 78 O VAL A 6 -1.912 -2.534 -1.073 1.00 3.15 O ATOM 79 CB VAL A 6 -2.734 0.375 -0.147 1.00 23.42 C ATOM 80 CG1 VAL A 6 -2.277 1.239 -1.313 1.00 53.34 C ATOM 81 CG2 VAL A 6 -3.987 -0.407 -0.513 1.00 2.44 C ATOM 0 H VAL A 6 -0.478 1.160 0.584 1.00 51.11 H new ATOM 0 HA VAL A 6 -1.959 -1.178 1.131 1.00 42.20 H new ATOM 0 HB VAL A 6 -2.974 1.031 0.690 1.00 23.42 H new ATOM 0 HG11 VAL A 6 -3.084 1.910 -1.607 1.00 53.34 H new ATOM 0 HG12 VAL A 6 -1.409 1.826 -1.013 1.00 53.34 H new ATOM 0 HG13 VAL A 6 -2.010 0.601 -2.156 1.00 53.34 H new ATOM 0 HG21 VAL A 6 -4.772 0.285 -0.818 1.00 2.44 H new ATOM 0 HG22 VAL A 6 -3.764 -1.088 -1.334 1.00 2.44 H new ATOM 0 HG23 VAL A 6 -4.324 -0.979 0.351 1.00 2.44 H new ATOM 91 N GLY A 7 -0.239 -1.138 -1.633 1.00 22.42 N ATOM 92 CA GLY A 7 0.174 -1.947 -2.764 1.00 23.54 C ATOM 93 C GLY A 7 1.253 -2.946 -2.399 1.00 12.35 C ATOM 94 O GLY A 7 1.966 -3.448 -3.268 1.00 71.03 O ATOM 0 H GLY A 7 0.312 -0.292 -1.487 1.00 22.42 H new ATOM 0 HA2 GLY A 7 -0.690 -2.479 -3.161 1.00 23.54 H new ATOM 0 HA3 GLY A 7 0.540 -1.296 -3.558 1.00 23.54 H new ATOM 98 N HIS A 8 1.378 -3.235 -1.107 1.00 43.51 N ATOM 99 CA HIS A 8 2.379 -4.181 -0.628 1.00 4.34 C ATOM 100 C HIS A 8 1.720 -5.350 0.098 1.00 42.41 C ATOM 101 O HIS A 8 2.187 -6.487 0.019 1.00 12.32 O ATOM 102 CB HIS A 8 3.368 -3.481 0.306 1.00 51.44 C ATOM 103 CG HIS A 8 4.447 -4.389 0.827 1.00 13.24 C ATOM 104 ND1 HIS A 8 5.498 -4.826 0.037 1.00 73.31 N ATOM 105 CD2 HIS A 8 4.609 -4.928 2.068 1.00 1.32 C ATOM 106 CE1 HIS A 8 6.259 -5.601 0.795 1.00 54.43 C ATOM 107 NE2 HIS A 8 5.762 -5.694 2.031 1.00 72.31 N ATOM 0 H HIS A 8 0.798 -2.827 -0.373 1.00 43.51 H new ATOM 0 HA HIS A 8 2.917 -4.569 -1.493 1.00 4.34 H new ATOM 0 HB2 HIS A 8 3.830 -2.649 -0.225 1.00 51.44 H new ATOM 0 HB3 HIS A 8 2.822 -3.058 1.149 1.00 51.44 H new ATOM 0 HD2 HIS A 8 3.961 -4.785 2.920 1.00 1.32 H new ATOM 0 HE1 HIS A 8 7.160 -6.092 0.459 1.00 54.43 H new ATOM 0 HE2 HIS A 8 6.158 -6.229 2.804 1.00 72.31 H new ATOM 115 N LEU A 9 0.632 -5.063 0.805 1.00 4.31 N ATOM 116 CA LEU A 9 -0.092 -6.090 1.546 1.00 40.13 C ATOM 117 C LEU A 9 -1.269 -6.619 0.734 1.00 40.32 C ATOM 118 O LEU A 9 -1.348 -7.812 0.441 1.00 52.12 O ATOM 119 CB LEU A 9 -0.588 -5.531 2.879 1.00 25.44 C ATOM 120 CG LEU A 9 0.465 -4.853 3.758 1.00 53.33 C ATOM 121 CD1 LEU A 9 -0.198 -3.988 4.817 1.00 24.10 C ATOM 122 CD2 LEU A 9 1.369 -5.893 4.404 1.00 21.20 C ATOM 0 H LEU A 9 0.232 -4.128 0.881 1.00 4.31 H new ATOM 0 HA LEU A 9 0.593 -6.915 1.738 1.00 40.13 H new ATOM 0 HB2 LEU A 9 -1.380 -4.811 2.675 1.00 25.44 H new ATOM 0 HB3 LEU A 9 -1.036 -6.346 3.447 1.00 25.44 H new ATOM 0 HG LEU A 9 1.078 -4.210 3.127 1.00 53.33 H new ATOM 0 HD11 LEU A 9 0.568 -3.515 5.432 1.00 24.10 H new ATOM 0 HD12 LEU A 9 -0.802 -3.220 4.334 1.00 24.10 H new ATOM 0 HD13 LEU A 9 -0.836 -4.608 5.446 1.00 24.10 H new ATOM 0 HD21 LEU A 9 2.112 -5.393 5.026 1.00 21.20 H new ATOM 0 HD22 LEU A 9 0.770 -6.562 5.022 1.00 21.20 H new ATOM 0 HD23 LEU A 9 1.873 -6.469 3.628 1.00 21.20 H new ATOM 134 N MET A 10 -2.182 -5.724 0.371 1.00 4.14 N ATOM 135 CA MET A 10 -3.354 -6.101 -0.410 1.00 61.21 C ATOM 136 C MET A 10 -3.469 -5.243 -1.666 1.00 24.42 C ATOM 137 O MET A 10 -4.350 -5.458 -2.499 1.00 24.15 O ATOM 138 CB MET A 10 -4.622 -5.963 0.434 1.00 5.44 C ATOM 139 CG MET A 10 -4.865 -4.551 0.941 1.00 63.11 C ATOM 140 SD MET A 10 -6.563 -4.292 1.489 1.00 21.01 S ATOM 141 CE MET A 10 -7.430 -4.300 -0.077 1.00 53.22 C ATOM 0 H MET A 10 -2.133 -4.733 0.605 1.00 4.14 H new ATOM 0 HA MET A 10 -3.239 -7.142 -0.712 1.00 61.21 H new ATOM 0 HB2 MET A 10 -5.480 -6.280 -0.160 1.00 5.44 H new ATOM 0 HB3 MET A 10 -4.557 -6.640 1.286 1.00 5.44 H new ATOM 0 HG2 MET A 10 -4.185 -4.344 1.767 1.00 63.11 H new ATOM 0 HG3 MET A 10 -4.630 -3.840 0.149 1.00 63.11 H new ATOM 0 HE1 MET A 10 -8.390 -3.796 0.036 1.00 53.22 H new ATOM 0 HE2 MET A 10 -6.833 -3.780 -0.826 1.00 53.22 H new ATOM 0 HE3 MET A 10 -7.596 -5.329 -0.396 1.00 53.22 H new TER 151 MET A 10