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= -0.0804 K(o=-0.08,f=-1.5) USER MOD Single : A 3 HIS : no HD1:sc= -0.255 X(o=-0.26,f=-0.084) USER MOD Single : A 8 HIS : no HD1:sc= -0.41 K(o=-0.41,f=-1.4) USER MOD Single : A 10 MET CE :methyl 149:sc= -0.685 (180deg=-1.44) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.216 9.262 -5.367 1.00 15.41 N ATOM 2 CA GLY A 1 6.487 9.537 -4.143 1.00 2.20 C ATOM 3 C GLY A 1 5.081 8.972 -4.167 1.00 62.32 C ATOM 4 O GLY A 1 4.113 9.705 -4.361 1.00 24.32 O ATOM 0 H1 GLY A 1 8.171 9.669 -5.301 1.00 15.41 H new ATOM 0 H2 GLY A 1 7.286 8.234 -5.506 1.00 15.41 H new ATOM 0 H3 GLY A 1 6.714 9.686 -6.173 1.00 15.41 H new ATOM 0 HA2 GLY A 1 7.030 9.115 -3.297 1.00 2.20 H new ATOM 0 HA3 GLY A 1 6.440 10.615 -3.986 1.00 2.20 H new ATOM 10 N ASN A 2 4.968 7.662 -3.970 1.00 22.24 N ATOM 11 CA ASN A 2 3.670 6.997 -3.973 1.00 75.41 C ATOM 12 C ASN A 2 3.363 6.397 -2.603 1.00 33.04 C ATOM 13 O ASN A 2 4.130 5.585 -2.084 1.00 70.12 O ATOM 14 CB ASN A 2 3.635 5.903 -5.041 1.00 52.03 C ATOM 15 CG ASN A 2 4.750 4.890 -4.867 1.00 3.35 C ATOM 16 OD1 ASN A 2 5.926 5.204 -5.056 1.00 54.45 O ATOM 17 ND2 ASN A 2 4.385 3.665 -4.506 1.00 14.13 N ATOM 0 H ASN A 2 5.760 7.040 -3.806 1.00 22.24 H new ATOM 0 HA ASN A 2 2.909 7.743 -4.203 1.00 75.41 H new ATOM 0 HB2 ASN A 2 2.673 5.391 -5.002 1.00 52.03 H new ATOM 0 HB3 ASN A 2 3.713 6.360 -6.028 1.00 52.03 H new ATOM 0 HD21 ASN A 2 5.091 2.940 -4.375 1.00 14.13 H new ATOM 0 HD22 ASN A 2 3.399 3.449 -4.360 1.00 14.13 H new ATOM 24 N HIS A 3 2.238 6.801 -2.023 1.00 3.34 N ATOM 25 CA HIS A 3 1.830 6.302 -0.716 1.00 54.34 C ATOM 26 C HIS A 3 0.818 5.168 -0.858 1.00 12.53 C ATOM 27 O HIS A 3 0.704 4.312 0.019 1.00 34.34 O ATOM 28 CB HIS A 3 1.232 7.433 0.121 1.00 30.20 C ATOM 29 CG HIS A 3 2.247 8.212 0.909 1.00 43.42 C ATOM 30 ND1 HIS A 3 2.035 9.522 1.307 1.00 52.44 N ATOM 31 CD2 HIS A 3 3.477 7.836 1.360 1.00 1.12 C ATOM 32 CE1 HIS A 3 3.113 9.906 1.974 1.00 62.22 C ATOM 33 NE2 HIS A 3 4.013 8.921 2.033 1.00 1.24 N ATOM 0 H HIS A 3 1.593 7.473 -2.438 1.00 3.34 H new ATOM 0 HA HIS A 3 2.714 5.914 -0.211 1.00 54.34 H new ATOM 0 HB2 HIS A 3 0.697 8.116 -0.539 1.00 30.20 H new ATOM 0 HB3 HIS A 3 0.497 7.013 0.808 1.00 30.20 H new ATOM 0 HD2 HIS A 3 3.945 6.873 1.219 1.00 1.12 H new ATOM 0 HE1 HIS A 3 3.246 10.884 2.411 1.00 62.22 H new ATOM 0 HE2 HIS A 3 4.925 8.961 2.489 1.00 1.24 H new ATOM 41 N TRP A 4 0.087 5.171 -1.966 1.00 24.14 N ATOM 42 CA TRP A 4 -0.914 4.142 -2.223 1.00 44.35 C ATOM 43 C TRP A 4 -0.254 2.816 -2.582 1.00 32.34 C ATOM 44 O TRP A 4 0.956 2.652 -2.425 1.00 22.11 O ATOM 45 CB TRP A 4 -1.849 4.582 -3.351 1.00 54.44 C ATOM 46 CG TRP A 4 -1.265 4.390 -4.717 1.00 14.44 C ATOM 47 CD1 TRP A 4 0.011 4.680 -5.110 1.00 11.54 C ATOM 48 CD2 TRP A 4 -1.933 3.867 -5.870 1.00 61.41 C ATOM 49 NE1 TRP A 4 0.175 4.368 -6.438 1.00 4.31 N ATOM 50 CE2 TRP A 4 -1.002 3.867 -6.927 1.00 70.32 C ATOM 51 CE3 TRP A 4 -3.226 3.398 -6.112 1.00 64.33 C ATOM 52 CZ2 TRP A 4 -1.326 3.417 -8.204 1.00 73.03 C ATOM 53 CZ3 TRP A 4 -3.547 2.951 -7.380 1.00 74.20 C ATOM 54 CH2 TRP A 4 -2.600 2.964 -8.412 1.00 5.22 C ATOM 0 H TRP A 4 0.168 5.874 -2.701 1.00 24.14 H new ATOM 0 HA TRP A 4 -1.495 4.001 -1.312 1.00 44.35 H new ATOM 0 HB2 TRP A 4 -2.781 4.021 -3.280 1.00 54.44 H new ATOM 0 HB3 TRP A 4 -2.099 5.634 -3.216 1.00 54.44 H new ATOM 0 HD1 TRP A 4 0.777 5.093 -4.471 1.00 11.54 H new ATOM 0 HE1 TRP A 4 1.035 4.490 -6.973 1.00 4.31 H new ATOM 0 HE3 TRP A 4 -3.962 3.385 -5.322 1.00 64.33 H new ATOM 0 HZ2 TRP A 4 -0.598 3.425 -9.002 1.00 73.03 H new ATOM 0 HZ3 TRP A 4 -4.544 2.586 -7.578 1.00 74.20 H new ATOM 0 HH2 TRP A 4 -2.881 2.609 -9.392 1.00 5.22 H new ATOM 65 N ALA A 5 -1.055 1.872 -3.064 1.00 24.21 N ATOM 66 CA ALA A 5 -0.547 0.560 -3.448 1.00 55.31 C ATOM 67 C ALA A 5 -0.014 -0.197 -2.236 1.00 60.32 C ATOM 68 O ALA A 5 0.923 -0.988 -2.349 1.00 41.13 O ATOM 69 CB ALA A 5 0.540 0.703 -4.503 1.00 14.22 C ATOM 0 H ALA A 5 -2.059 1.991 -3.198 1.00 24.21 H new ATOM 0 HA ALA A 5 -1.373 -0.014 -3.869 1.00 55.31 H new ATOM 0 HB1 ALA A 5 0.910 -0.284 -4.780 1.00 14.22 H new ATOM 0 HB2 ALA A 5 0.130 1.197 -5.384 1.00 14.22 H new ATOM 0 HB3 ALA A 5 1.360 1.298 -4.102 1.00 14.22 H new ATOM 75 N VAL A 6 -0.616 0.051 -1.077 1.00 11.33 N ATOM 76 CA VAL A 6 -0.201 -0.609 0.157 1.00 70.20 C ATOM 77 C VAL A 6 -1.050 -1.846 0.428 1.00 15.03 C ATOM 78 O VAL A 6 -1.174 -2.286 1.571 1.00 35.41 O ATOM 79 CB VAL A 6 -0.299 0.345 1.361 1.00 11.42 C ATOM 80 CG1 VAL A 6 0.581 1.567 1.150 1.00 24.43 C ATOM 81 CG2 VAL A 6 -1.744 0.753 1.601 1.00 71.41 C ATOM 0 H VAL A 6 -1.392 0.703 -0.966 1.00 11.33 H new ATOM 0 HA VAL A 6 0.839 -0.908 0.025 1.00 70.20 H new ATOM 0 HB VAL A 6 0.058 -0.180 2.247 1.00 11.42 H new ATOM 0 HG11 VAL A 6 0.498 2.229 2.012 1.00 24.43 H new ATOM 0 HG12 VAL A 6 1.618 1.253 1.033 1.00 24.43 H new ATOM 0 HG13 VAL A 6 0.259 2.097 0.253 1.00 24.43 H new ATOM 0 HG21 VAL A 6 -1.794 1.427 2.456 1.00 71.41 H new ATOM 0 HG22 VAL A 6 -2.131 1.259 0.716 1.00 71.41 H new ATOM 0 HG23 VAL A 6 -2.344 -0.134 1.803 1.00 71.41 H new ATOM 91 N GLY A 7 -1.632 -2.403 -0.628 1.00 1.34 N ATOM 92 CA GLY A 7 -2.461 -3.585 -0.482 1.00 12.41 C ATOM 93 C GLY A 7 -2.129 -4.656 -1.501 1.00 5.30 C ATOM 94 O GLY A 7 -3.021 -5.336 -2.011 1.00 33.21 O ATOM 0 H GLY A 7 -1.544 -2.057 -1.583 1.00 1.34 H new ATOM 0 HA2 GLY A 7 -2.335 -3.991 0.522 1.00 12.41 H new ATOM 0 HA3 GLY A 7 -3.509 -3.304 -0.583 1.00 12.41 H new ATOM 98 N HIS A 8 -0.843 -4.807 -1.802 1.00 5.12 N ATOM 99 CA HIS A 8 -0.397 -5.802 -2.770 1.00 23.24 C ATOM 100 C HIS A 8 0.857 -6.516 -2.275 1.00 23.44 C ATOM 101 O HIS A 8 0.895 -7.745 -2.194 1.00 3.32 O ATOM 102 CB HIS A 8 -0.121 -5.141 -4.122 1.00 44.01 C ATOM 103 CG HIS A 8 -1.193 -4.174 -4.543 1.00 5.14 C ATOM 104 ND1 HIS A 8 -2.524 -4.542 -4.658 1.00 12.42 N ATOM 105 CD2 HIS A 8 -1.098 -2.855 -4.871 1.00 23.34 C ATOM 106 CE1 HIS A 8 -3.194 -3.467 -5.043 1.00 32.15 C ATOM 107 NE2 HIS A 8 -2.375 -2.421 -5.186 1.00 31.32 N ATOM 0 H HIS A 8 -0.092 -4.253 -1.390 1.00 5.12 H new ATOM 0 HA HIS A 8 -1.191 -6.539 -2.889 1.00 23.24 H new ATOM 0 HB2 HIS A 8 0.833 -4.616 -4.074 1.00 44.01 H new ATOM 0 HB3 HIS A 8 -0.021 -5.915 -4.883 1.00 44.01 H new ATOM 0 HD2 HIS A 8 -0.197 -2.260 -4.883 1.00 23.34 H new ATOM 0 HE1 HIS A 8 -4.259 -3.439 -5.218 1.00 32.15 H new ATOM 0 HE2 HIS A 8 -2.641 -1.479 -5.473 1.00 31.32 H new ATOM 115 N LEU A 9 1.883 -5.740 -1.945 1.00 0.54 N ATOM 116 CA LEU A 9 3.141 -6.297 -1.459 1.00 73.15 C ATOM 117 C LEU A 9 2.949 -6.974 -0.105 1.00 53.43 C ATOM 118 O LEU A 9 3.536 -8.021 0.166 1.00 3.52 O ATOM 119 CB LEU A 9 4.199 -5.199 -1.347 1.00 34.24 C ATOM 120 CG LEU A 9 5.570 -5.525 -1.940 1.00 23.45 C ATOM 121 CD1 LEU A 9 5.649 -5.065 -3.388 1.00 61.01 C ATOM 122 CD2 LEU A 9 6.675 -4.883 -1.115 1.00 35.34 C ATOM 0 H LEU A 9 1.869 -4.722 -2.005 1.00 0.54 H new ATOM 0 HA LEU A 9 3.479 -7.046 -2.175 1.00 73.15 H new ATOM 0 HB2 LEU A 9 3.817 -4.303 -1.837 1.00 34.24 H new ATOM 0 HB3 LEU A 9 4.330 -4.955 -0.293 1.00 34.24 H new ATOM 0 HG LEU A 9 5.706 -6.606 -1.915 1.00 23.45 H new ATOM 0 HD11 LEU A 9 6.632 -5.306 -3.793 1.00 61.01 H new ATOM 0 HD12 LEU A 9 4.882 -5.572 -3.973 1.00 61.01 H new ATOM 0 HD13 LEU A 9 5.490 -3.988 -3.437 1.00 61.01 H new ATOM 0 HD21 LEU A 9 7.643 -5.126 -1.552 1.00 35.34 H new ATOM 0 HD22 LEU A 9 6.542 -3.801 -1.107 1.00 35.34 H new ATOM 0 HD23 LEU A 9 6.633 -5.261 -0.094 1.00 35.34 H new ATOM 134 N MET A 10 2.120 -6.369 0.741 1.00 44.22 N ATOM 135 CA MET A 10 1.848 -6.915 2.065 1.00 60.33 C ATOM 136 C MET A 10 0.355 -6.865 2.376 1.00 30.41 C ATOM 137 O MET A 10 -0.377 -6.039 1.831 1.00 22.13 O ATOM 138 CB MET A 10 2.629 -6.142 3.129 1.00 1.11 C ATOM 139 CG MET A 10 2.317 -4.654 3.152 1.00 5.32 C ATOM 140 SD MET A 10 3.458 -3.690 2.141 1.00 21.52 S ATOM 141 CE MET A 10 2.326 -2.942 0.972 1.00 21.35 C ATOM 0 H MET A 10 1.626 -5.501 0.533 1.00 44.22 H new ATOM 0 HA MET A 10 2.169 -7.957 2.075 1.00 60.33 H new ATOM 0 HB2 MET A 10 2.409 -6.566 4.109 1.00 1.11 H new ATOM 0 HB3 MET A 10 3.696 -6.278 2.955 1.00 1.11 H new ATOM 0 HG2 MET A 10 1.299 -4.495 2.797 1.00 5.32 H new ATOM 0 HG3 MET A 10 2.356 -4.294 4.180 1.00 5.32 H new ATOM 0 HE1 MET A 10 2.709 -1.968 0.667 1.00 21.35 H new ATOM 0 HE2 MET A 10 2.230 -3.584 0.097 1.00 21.35 H new ATOM 0 HE3 MET A 10 1.349 -2.818 1.440 1.00 21.35 H new TER 151 MET A 10