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= -0.0978 K(o=-0.098,f=-5.3!) USER MOD Single : A 3 HIS : no HD1:sc= -0.0965 X(o=-0.097,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.454 K(o=-0.45,f=-1.5) USER MOD Single : A 10 MET CE :methyl 142:sc= -1.11 (180deg=-1.55) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.263 4.517 0.088 1.00 23.53 N ATOM 2 CA GLY A 1 8.037 4.208 -1.312 1.00 31.05 C ATOM 3 C GLY A 1 6.899 5.012 -1.907 1.00 2.13 C ATOM 4 O GLY A 1 7.035 6.211 -2.146 1.00 10.23 O ATOM 0 H1 GLY A 1 9.051 3.941 0.448 1.00 23.53 H new ATOM 0 H2 GLY A 1 8.497 5.525 0.188 1.00 23.53 H new ATOM 0 H3 GLY A 1 7.403 4.306 0.633 1.00 23.53 H new ATOM 0 HA2 GLY A 1 8.949 4.403 -1.876 1.00 31.05 H new ATOM 0 HA3 GLY A 1 7.820 3.145 -1.416 1.00 31.05 H new ATOM 10 N ASN A 2 5.771 4.350 -2.149 1.00 31.34 N ATOM 11 CA ASN A 2 4.605 5.011 -2.721 1.00 1.31 C ATOM 12 C ASN A 2 3.480 5.115 -1.696 1.00 12.21 C ATOM 13 O ASN A 2 3.268 4.204 -0.896 1.00 31.44 O ATOM 14 CB ASN A 2 4.117 4.249 -3.955 1.00 41.52 C ATOM 15 CG ASN A 2 3.412 5.151 -4.951 1.00 34.10 C ATOM 16 OD1 ASN A 2 2.848 6.181 -4.580 1.00 53.32 O ATOM 17 ND2 ASN A 2 3.441 4.768 -6.221 1.00 60.43 N ATOM 0 H ASN A 2 5.641 3.357 -1.957 1.00 31.34 H new ATOM 0 HA ASN A 2 4.897 6.019 -3.015 1.00 1.31 H new ATOM 0 HB2 ASN A 2 4.966 3.769 -4.441 1.00 41.52 H new ATOM 0 HB3 ASN A 2 3.438 3.455 -3.643 1.00 41.52 H new ATOM 0 HD21 ASN A 2 2.984 5.335 -6.935 1.00 60.43 H new ATOM 0 HD22 ASN A 2 3.920 3.907 -6.483 1.00 60.43 H new ATOM 24 N HIS A 3 2.761 6.233 -1.726 1.00 13.41 N ATOM 25 CA HIS A 3 1.656 6.457 -0.800 1.00 33.43 C ATOM 26 C HIS A 3 0.638 5.325 -0.886 1.00 41.21 C ATOM 27 O HIS A 3 0.438 4.582 0.075 1.00 70.31 O ATOM 28 CB HIS A 3 0.978 7.792 -1.095 1.00 42.42 C ATOM 29 CG HIS A 3 0.122 8.305 0.030 1.00 43.21 C ATOM 30 ND1 HIS A 3 -0.451 9.566 0.013 1.00 75.11 N ATOM 31 CD2 HIS A 3 -0.241 7.700 1.196 1.00 61.42 C ATOM 32 CE1 HIS A 3 -1.133 9.699 1.141 1.00 73.41 C ATOM 33 NE2 HIS A 3 -1.036 8.596 1.888 1.00 74.35 N ATOM 0 H HIS A 3 2.924 6.998 -2.381 1.00 13.41 H new ATOM 0 HA HIS A 3 2.061 6.481 0.211 1.00 33.43 H new ATOM 0 HB2 HIS A 3 1.743 8.534 -1.323 1.00 42.42 H new ATOM 0 HB3 HIS A 3 0.361 7.685 -1.988 1.00 42.42 H new ATOM 0 HD2 HIS A 3 0.039 6.708 1.519 1.00 61.42 H new ATOM 0 HE1 HIS A 3 -1.692 10.580 1.419 1.00 73.41 H new ATOM 0 HE2 HIS A 3 -1.468 8.443 2.799 1.00 74.35 H new ATOM 41 N TRP A 4 -0.003 5.200 -2.043 1.00 72.55 N ATOM 42 CA TRP A 4 -1.003 4.158 -2.253 1.00 5.11 C ATOM 43 C TRP A 4 -0.341 2.836 -2.628 1.00 0.53 C ATOM 44 O TRP A 4 0.876 2.687 -2.516 1.00 71.24 O ATOM 45 CB TRP A 4 -1.985 4.579 -3.348 1.00 3.25 C ATOM 46 CG TRP A 4 -1.449 4.386 -4.734 1.00 13.03 C ATOM 47 CD1 TRP A 4 -0.192 4.688 -5.177 1.00 61.43 C ATOM 48 CD2 TRP A 4 -2.154 3.848 -5.859 1.00 21.21 C ATOM 49 NE1 TRP A 4 -0.074 4.370 -6.509 1.00 34.30 N ATOM 50 CE2 TRP A 4 -1.263 3.854 -6.950 1.00 25.54 C ATOM 51 CE3 TRP A 4 -3.450 3.363 -6.050 1.00 71.52 C ATOM 52 CZ2 TRP A 4 -1.630 3.392 -8.211 1.00 23.13 C ATOM 53 CZ3 TRP A 4 -3.812 2.905 -7.302 1.00 65.10 C ATOM 54 CH2 TRP A 4 -2.905 2.922 -8.370 1.00 22.23 C ATOM 0 H TRP A 4 0.151 5.806 -2.849 1.00 72.55 H new ATOM 0 HA TRP A 4 -1.548 4.018 -1.319 1.00 5.11 H new ATOM 0 HB2 TRP A 4 -2.906 4.006 -3.240 1.00 3.25 H new ATOM 0 HB3 TRP A 4 -2.244 5.629 -3.209 1.00 3.25 H new ATOM 0 HD1 TRP A 4 0.593 5.114 -4.570 1.00 61.43 H new ATOM 0 HE1 TRP A 4 0.764 4.498 -7.077 1.00 34.30 H new ATOM 0 HE3 TRP A 4 -4.156 3.346 -5.233 1.00 71.52 H new ATOM 0 HZ2 TRP A 4 -0.932 3.404 -9.035 1.00 23.13 H new ATOM 0 HZ3 TRP A 4 -4.811 2.527 -7.460 1.00 65.10 H new ATOM 0 HH2 TRP A 4 -3.218 2.557 -9.337 1.00 22.23 H new ATOM 65 N ALA A 5 -1.149 1.881 -3.075 1.00 3.41 N ATOM 66 CA ALA A 5 -0.641 0.573 -3.469 1.00 21.12 C ATOM 67 C ALA A 5 -0.058 -0.172 -2.272 1.00 25.24 C ATOM 68 O ALA A 5 0.888 -0.949 -2.413 1.00 75.34 O ATOM 69 CB ALA A 5 0.407 0.721 -4.562 1.00 1.22 C ATOM 0 H ALA A 5 -2.159 1.989 -3.173 1.00 3.41 H new ATOM 0 HA ALA A 5 -1.475 -0.012 -3.857 1.00 21.12 H new ATOM 0 HB1 ALA A 5 0.778 -0.264 -4.846 1.00 1.22 H new ATOM 0 HB2 ALA A 5 -0.039 1.206 -5.431 1.00 1.22 H new ATOM 0 HB3 ALA A 5 1.234 1.327 -4.193 1.00 1.22 H new ATOM 75 N VAL A 6 -0.626 0.071 -1.096 1.00 63.45 N ATOM 76 CA VAL A 6 -0.163 -0.578 0.126 1.00 52.23 C ATOM 77 C VAL A 6 -0.984 -1.826 0.429 1.00 14.03 C ATOM 78 O VAL A 6 -1.063 -2.264 1.578 1.00 64.01 O ATOM 79 CB VAL A 6 -0.234 0.378 1.329 1.00 10.01 C ATOM 80 CG1 VAL A 6 0.589 1.630 1.068 1.00 55.04 C ATOM 81 CG2 VAL A 6 -1.680 0.735 1.641 1.00 2.01 C ATOM 0 H VAL A 6 -1.408 0.713 -0.963 1.00 63.45 H new ATOM 0 HA VAL A 6 0.876 -0.863 -0.039 1.00 52.23 H new ATOM 0 HB VAL A 6 0.187 -0.128 2.198 1.00 10.01 H new ATOM 0 HG11 VAL A 6 0.526 2.293 1.931 1.00 55.04 H new ATOM 0 HG12 VAL A 6 1.629 1.353 0.899 1.00 55.04 H new ATOM 0 HG13 VAL A 6 0.202 2.143 0.187 1.00 55.04 H new ATOM 0 HG21 VAL A 6 -1.712 1.412 2.495 1.00 2.01 H new ATOM 0 HG22 VAL A 6 -2.130 1.221 0.775 1.00 2.01 H new ATOM 0 HG23 VAL A 6 -2.236 -0.172 1.877 1.00 2.01 H new ATOM 91 N GLY A 7 -1.593 -2.394 -0.604 1.00 64.31 N ATOM 92 CA GLY A 7 -2.401 -3.587 -0.427 1.00 61.20 C ATOM 93 C GLY A 7 -2.087 -4.658 -1.453 1.00 41.33 C ATOM 94 O GLY A 7 -2.986 -5.353 -1.930 1.00 22.44 O ATOM 0 H GLY A 7 -1.542 -2.050 -1.563 1.00 64.31 H new ATOM 0 HA2 GLY A 7 -2.237 -3.988 0.573 1.00 61.20 H new ATOM 0 HA3 GLY A 7 -3.456 -3.321 -0.495 1.00 61.20 H new ATOM 98 N HIS A 8 -0.810 -4.792 -1.796 1.00 11.20 N ATOM 99 CA HIS A 8 -0.381 -5.785 -2.774 1.00 51.42 C ATOM 100 C HIS A 8 0.900 -6.477 -2.318 1.00 21.40 C ATOM 101 O HIS A 8 0.952 -7.703 -2.214 1.00 64.53 O ATOM 102 CB HIS A 8 -0.160 -5.126 -4.137 1.00 43.33 C ATOM 103 CG HIS A 8 -1.260 -4.177 -4.526 1.00 60.12 C ATOM 104 ND1 HIS A 8 -2.588 -4.565 -4.592 1.00 65.01 N ATOM 105 CD2 HIS A 8 -1.197 -2.859 -4.864 1.00 75.14 C ATOM 106 CE1 HIS A 8 -3.287 -3.500 -4.960 1.00 63.14 C ATOM 107 NE2 HIS A 8 -2.489 -2.446 -5.135 1.00 54.31 N ATOM 0 H HIS A 8 -0.054 -4.225 -1.411 1.00 11.20 H new ATOM 0 HA HIS A 8 -1.167 -6.535 -2.864 1.00 51.42 H new ATOM 0 HB2 HIS A 8 0.787 -4.587 -4.122 1.00 43.33 H new ATOM 0 HB3 HIS A 8 -0.073 -5.902 -4.898 1.00 43.33 H new ATOM 0 HD2 HIS A 8 -0.306 -2.251 -4.911 1.00 75.14 H new ATOM 0 HE1 HIS A 8 -4.358 -3.488 -5.099 1.00 63.14 H new ATOM 0 HE2 HIS A 8 -2.778 -1.509 -5.416 1.00 54.31 H new ATOM 115 N LEU A 9 1.931 -5.685 -2.047 1.00 25.24 N ATOM 116 CA LEU A 9 3.213 -6.222 -1.603 1.00 41.02 C ATOM 117 C LEU A 9 3.075 -6.911 -0.250 1.00 74.41 C ATOM 118 O LEU A 9 3.561 -8.025 -0.057 1.00 30.22 O ATOM 119 CB LEU A 9 4.253 -5.105 -1.516 1.00 10.04 C ATOM 120 CG LEU A 9 5.613 -5.402 -2.150 1.00 65.33 C ATOM 121 CD1 LEU A 9 5.649 -4.910 -3.588 1.00 2.43 C ATOM 122 CD2 LEU A 9 6.731 -4.765 -1.338 1.00 71.45 C ATOM 0 H LEU A 9 1.905 -4.668 -2.127 1.00 25.24 H new ATOM 0 HA LEU A 9 3.543 -6.960 -2.334 1.00 41.02 H new ATOM 0 HB2 LEU A 9 3.841 -4.214 -1.990 1.00 10.04 H new ATOM 0 HB3 LEU A 9 4.410 -4.863 -0.465 1.00 10.04 H new ATOM 0 HG LEU A 9 5.764 -6.482 -2.153 1.00 65.33 H new ATOM 0 HD11 LEU A 9 6.624 -5.130 -4.023 1.00 2.43 H new ATOM 0 HD12 LEU A 9 4.873 -5.413 -4.164 1.00 2.43 H new ATOM 0 HD13 LEU A 9 5.476 -3.834 -3.609 1.00 2.43 H new ATOM 0 HD21 LEU A 9 7.691 -4.987 -1.804 1.00 71.45 H new ATOM 0 HD22 LEU A 9 6.586 -3.685 -1.303 1.00 71.45 H new ATOM 0 HD23 LEU A 9 6.718 -5.166 -0.324 1.00 71.45 H new ATOM 134 N MET A 10 2.406 -6.242 0.683 1.00 70.33 N ATOM 135 CA MET A 10 2.201 -6.792 2.019 1.00 42.42 C ATOM 136 C MET A 10 0.720 -6.791 2.385 1.00 72.35 C ATOM 137 O MET A 10 -0.029 -5.898 1.987 1.00 53.40 O ATOM 138 CB MET A 10 2.993 -5.990 3.051 1.00 34.52 C ATOM 139 CG MET A 10 2.587 -4.527 3.127 1.00 22.42 C ATOM 140 SD MET A 10 3.607 -3.468 2.084 1.00 33.23 S ATOM 141 CE MET A 10 2.362 -2.727 1.033 1.00 11.03 C ATOM 0 H MET A 10 1.997 -5.319 0.539 1.00 70.33 H new ATOM 0 HA MET A 10 2.557 -7.822 2.019 1.00 42.42 H new ATOM 0 HB2 MET A 10 2.862 -6.446 4.032 1.00 34.52 H new ATOM 0 HB3 MET A 10 4.054 -6.052 2.810 1.00 34.52 H new ATOM 0 HG2 MET A 10 1.543 -4.428 2.828 1.00 22.42 H new ATOM 0 HG3 MET A 10 2.657 -4.188 4.161 1.00 22.42 H new ATOM 0 HE1 MET A 10 2.616 -1.683 0.848 1.00 11.03 H new ATOM 0 HE2 MET A 10 2.320 -3.264 0.085 1.00 11.03 H new ATOM 0 HE3 MET A 10 1.391 -2.782 1.525 1.00 11.03 H new TER 151 MET A 10