USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 67 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 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.114 X(o=-0.11,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.0842 X(o=-0.084,f=0) USER MOD Single : A 10 MET CE :methyl 164:sc= 0 (180deg=-0.208) USER MOD ----------------------------------------------------------------- ATOM 10 N ASN A 2 -1.053 8.552 3.197 1.00 11.52 N ATOM 11 CA ASN A 2 -0.908 7.229 3.792 1.00 71.24 C ATOM 12 C ASN A 2 0.176 6.427 3.079 1.00 34.00 C ATOM 13 O ASN A 2 0.798 6.909 2.132 1.00 14.01 O ATOM 14 CB ASN A 2 -2.238 6.473 3.735 1.00 44.44 C ATOM 15 CG ASN A 2 -3.092 6.715 4.965 1.00 35.34 C ATOM 16 OD1 ASN A 2 -4.034 7.507 4.934 1.00 0.31 O ATOM 17 ND2 ASN A 2 -2.767 6.031 6.055 1.00 62.53 N ATOM 0 HA ASN A 2 -0.614 7.357 4.834 1.00 71.24 H new ATOM 0 HB2 ASN A 2 -2.790 6.780 2.846 1.00 44.44 H new ATOM 0 HB3 ASN A 2 -2.042 5.405 3.636 1.00 44.44 H new ATOM 0 HD21 ASN A 2 -3.306 6.151 6.912 1.00 62.53 H new ATOM 0 HD22 ASN A 2 -1.978 5.385 6.035 1.00 62.53 H new ATOM 24 N HIS A 3 0.398 5.200 3.541 1.00 2.02 N ATOM 25 CA HIS A 3 1.406 4.330 2.946 1.00 5.41 C ATOM 26 C HIS A 3 0.857 3.628 1.708 1.00 62.42 C ATOM 27 O HIS A 3 -0.227 3.958 1.225 1.00 63.12 O ATOM 28 CB HIS A 3 1.882 3.293 3.965 1.00 55.31 C ATOM 29 CG HIS A 3 3.380 3.203 4.076 1.00 62.10 C ATOM 30 ND1 HIS A 3 4.125 4.108 4.812 1.00 1.02 N ATOM 31 CD2 HIS A 3 4.242 2.302 3.529 1.00 52.23 C ATOM 32 CE1 HIS A 3 5.396 3.745 4.701 1.00 45.21 C ATOM 33 NE2 HIS A 3 5.515 2.660 3.936 1.00 23.42 N ATOM 0 H HIS A 3 -0.106 4.786 4.325 1.00 2.02 H new ATOM 0 HA HIS A 3 2.252 4.949 2.646 1.00 5.41 H new ATOM 0 HB2 HIS A 3 1.467 3.539 4.943 1.00 55.31 H new ATOM 0 HB3 HIS A 3 1.487 2.316 3.688 1.00 55.31 H new ATOM 0 HD2 HIS A 3 3.981 1.466 2.897 1.00 52.23 H new ATOM 0 HE1 HIS A 3 6.223 4.259 5.168 1.00 45.21 H new ATOM 0 HE2 HIS A 3 6.383 2.182 3.695 1.00 23.42 H new ATOM 41 N TRP A 4 1.610 2.660 1.200 1.00 64.52 N ATOM 42 CA TRP A 4 1.198 1.911 0.019 1.00 15.33 C ATOM 43 C TRP A 4 0.846 0.473 0.380 1.00 21.01 C ATOM 44 O TRP A 4 -0.178 -0.054 -0.055 1.00 60.03 O ATOM 45 CB TRP A 4 2.308 1.929 -1.034 1.00 43.23 C ATOM 46 CG TRP A 4 3.639 1.493 -0.502 1.00 13.24 C ATOM 47 CD1 TRP A 4 4.563 2.273 0.133 1.00 51.21 C ATOM 48 CD2 TRP A 4 4.195 0.176 -0.558 1.00 63.54 C ATOM 49 NE1 TRP A 4 5.660 1.519 0.475 1.00 45.11 N ATOM 50 CE2 TRP A 4 5.459 0.229 0.062 1.00 74.31 C ATOM 51 CE3 TRP A 4 3.748 -1.045 -1.072 1.00 61.32 C ATOM 52 CZ2 TRP A 4 6.278 -0.891 0.180 1.00 34.05 C ATOM 53 CZ3 TRP A 4 4.563 -2.155 -0.954 1.00 34.32 C ATOM 54 CH2 TRP A 4 5.815 -2.072 -0.332 1.00 62.43 C ATOM 0 H TRP A 4 2.509 2.375 1.587 1.00 64.52 H new ATOM 0 HA TRP A 4 0.309 2.389 -0.392 1.00 15.33 H new ATOM 0 HB2 TRP A 4 2.025 1.278 -1.861 1.00 43.23 H new ATOM 0 HB3 TRP A 4 2.399 2.937 -1.438 1.00 43.23 H new ATOM 0 HD1 TRP A 4 4.448 3.327 0.336 1.00 51.21 H new ATOM 0 HE1 TRP A 4 6.489 1.864 0.958 1.00 45.11 H new ATOM 0 HE3 TRP A 4 2.784 -1.119 -1.552 1.00 61.32 H new ATOM 0 HZ2 TRP A 4 7.244 -0.829 0.659 1.00 34.05 H new ATOM 0 HZ3 TRP A 4 4.228 -3.103 -1.348 1.00 34.32 H new ATOM 0 HH2 TRP A 4 6.427 -2.958 -0.255 1.00 62.43 H new ATOM 65 N ALA A 5 1.701 -0.159 1.178 1.00 52.11 N ATOM 66 CA ALA A 5 1.479 -1.536 1.599 1.00 52.41 C ATOM 67 C ALA A 5 0.094 -1.705 2.212 1.00 34.44 C ATOM 68 O ALA A 5 -0.495 -2.786 2.154 1.00 52.32 O ATOM 69 CB ALA A 5 2.553 -1.965 2.588 1.00 23.54 C ATOM 0 H ALA A 5 2.554 0.262 1.546 1.00 52.11 H new ATOM 0 HA ALA A 5 1.538 -2.174 0.717 1.00 52.41 H new ATOM 0 HB1 ALA A 5 2.375 -2.996 2.894 1.00 23.54 H new ATOM 0 HB2 ALA A 5 3.533 -1.891 2.116 1.00 23.54 H new ATOM 0 HB3 ALA A 5 2.522 -1.316 3.463 1.00 23.54 H new ATOM 75 N VAL A 6 -0.424 -0.632 2.801 1.00 51.13 N ATOM 76 CA VAL A 6 -1.742 -0.661 3.425 1.00 33.02 C ATOM 77 C VAL A 6 -2.789 -1.217 2.468 1.00 13.34 C ATOM 78 O VAL A 6 -3.771 -1.826 2.891 1.00 42.22 O ATOM 79 CB VAL A 6 -2.174 0.742 3.887 1.00 11.43 C ATOM 80 CG1 VAL A 6 -1.222 1.274 4.945 1.00 43.53 C ATOM 81 CG2 VAL A 6 -2.253 1.692 2.701 1.00 0.24 C ATOM 0 H VAL A 6 0.050 0.270 2.859 1.00 51.13 H new ATOM 0 HA VAL A 6 -1.668 -1.313 4.295 1.00 33.02 H new ATOM 0 HB VAL A 6 -3.166 0.669 4.332 1.00 11.43 H new ATOM 0 HG11 VAL A 6 -1.545 2.267 5.259 1.00 43.53 H new ATOM 0 HG12 VAL A 6 -1.222 0.604 5.805 1.00 43.53 H new ATOM 0 HG13 VAL A 6 -0.215 1.333 4.532 1.00 43.53 H new ATOM 0 HG21 VAL A 6 -2.560 2.680 3.046 1.00 0.24 H new ATOM 0 HG22 VAL A 6 -1.275 1.762 2.225 1.00 0.24 H new ATOM 0 HG23 VAL A 6 -2.981 1.316 1.982 1.00 0.24 H new ATOM 91 N GLY A 7 -2.576 -1.002 1.173 1.00 35.42 N ATOM 92 CA GLY A 7 -3.511 -1.488 0.175 1.00 51.54 C ATOM 93 C GLY A 7 -2.861 -2.430 -0.817 1.00 35.23 C ATOM 94 O GLY A 7 -3.509 -3.338 -1.339 1.00 22.34 O ATOM 0 H GLY A 7 -1.772 -0.499 0.797 1.00 35.42 H new ATOM 0 HA2 GLY A 7 -4.335 -2.000 0.672 1.00 51.54 H new ATOM 0 HA3 GLY A 7 -3.940 -0.641 -0.360 1.00 51.54 H new ATOM 98 N HIS A 8 -1.576 -2.216 -1.082 1.00 2.10 N ATOM 99 CA HIS A 8 -0.839 -3.055 -2.020 1.00 51.54 C ATOM 100 C HIS A 8 -0.464 -4.388 -1.380 1.00 31.11 C ATOM 101 O HIS A 8 -0.169 -5.361 -2.075 1.00 13.01 O ATOM 102 CB HIS A 8 0.421 -2.333 -2.499 1.00 10.04 C ATOM 103 CG HIS A 8 0.427 -2.035 -3.973 1.00 12.12 C ATOM 104 ND1 HIS A 8 1.544 -2.235 -4.767 1.00 75.33 N ATOM 105 CD2 HIS A 8 -0.566 -1.550 -4.771 1.00 73.01 C ATOM 106 CE1 HIS A 8 1.216 -1.877 -6.000 1.00 15.42 C ATOM 107 NE2 HIS A 8 -0.051 -1.456 -6.050 1.00 54.32 N ATOM 0 H HIS A 8 -1.024 -1.469 -0.661 1.00 2.10 H new ATOM 0 HA HIS A 8 -1.484 -3.253 -2.876 1.00 51.54 H new ATOM 0 HB2 HIS A 8 0.524 -1.398 -1.948 1.00 10.04 H new ATOM 0 HB3 HIS A 8 1.292 -2.943 -2.258 1.00 10.04 H new ATOM 0 HD2 HIS A 8 -1.567 -1.288 -4.462 1.00 73.01 H new ATOM 0 HE1 HIS A 8 1.882 -1.920 -6.849 1.00 15.42 H new ATOM 0 HE2 HIS A 8 -0.546 -1.126 -6.878 1.00 54.32 H new ATOM 115 N LEU A 9 -0.477 -4.425 -0.052 1.00 21.00 N ATOM 116 CA LEU A 9 -0.139 -5.639 0.683 1.00 55.23 C ATOM 117 C LEU A 9 -1.288 -6.065 1.590 1.00 12.35 C ATOM 118 O LEU A 9 -1.947 -7.074 1.340 1.00 3.14 O ATOM 119 CB LEU A 9 1.127 -5.419 1.513 1.00 61.55 C ATOM 120 CG LEU A 9 2.454 -5.641 0.786 1.00 43.41 C ATOM 121 CD1 LEU A 9 3.624 -5.339 1.709 1.00 51.22 C ATOM 122 CD2 LEU A 9 2.542 -7.064 0.258 1.00 30.34 C ATOM 0 H LEU A 9 -0.718 -3.628 0.538 1.00 21.00 H new ATOM 0 HA LEU A 9 0.041 -6.434 -0.040 1.00 55.23 H new ATOM 0 HB2 LEU A 9 1.113 -4.399 1.897 1.00 61.55 H new ATOM 0 HB3 LEU A 9 1.092 -6.085 2.375 1.00 61.55 H new ATOM 0 HG LEU A 9 2.501 -4.958 -0.062 1.00 43.41 H new ATOM 0 HD11 LEU A 9 4.560 -5.502 1.175 1.00 51.22 H new ATOM 0 HD12 LEU A 9 3.570 -4.301 2.037 1.00 51.22 H new ATOM 0 HD13 LEU A 9 3.582 -5.997 2.577 1.00 51.22 H new ATOM 0 HD21 LEU A 9 3.493 -7.203 -0.256 1.00 30.34 H new ATOM 0 HD22 LEU A 9 2.473 -7.765 1.089 1.00 30.34 H new ATOM 0 HD23 LEU A 9 1.723 -7.245 -0.438 1.00 30.34 H new ATOM 134 N MET A 10 -1.524 -5.288 2.641 1.00 4.04 N ATOM 135 CA MET A 10 -2.598 -5.584 3.584 1.00 51.44 C ATOM 136 C MET A 10 -3.738 -4.580 3.442 1.00 54.23 C ATOM 137 O MET A 10 -4.553 -4.418 4.351 1.00 3.13 O ATOM 138 CB MET A 10 -2.065 -5.568 5.018 1.00 61.12 C ATOM 139 CG MET A 10 -1.442 -4.242 5.420 1.00 51.54 C ATOM 140 SD MET A 10 0.347 -4.217 5.191 1.00 14.02 S ATOM 141 CE MET A 10 0.749 -2.595 5.834 1.00 43.22 C ATOM 0 H MET A 10 -0.987 -4.449 2.862 1.00 4.04 H new ATOM 0 HA MET A 10 -2.983 -6.578 3.358 1.00 51.44 H new ATOM 0 HB2 MET A 10 -2.881 -5.799 5.703 1.00 61.12 H new ATOM 0 HB3 MET A 10 -1.322 -6.358 5.130 1.00 61.12 H new ATOM 0 HG2 MET A 10 -1.891 -3.441 4.832 1.00 51.54 H new ATOM 0 HG3 MET A 10 -1.673 -4.038 6.466 1.00 51.54 H new ATOM 0 HE1 MET A 10 1.820 -2.535 6.027 1.00 43.22 H new ATOM 0 HE2 MET A 10 0.468 -1.835 5.105 1.00 43.22 H new ATOM 0 HE3 MET A 10 0.203 -2.426 6.762 1.00 43.22 H new