USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 61 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 3 HIS : no HD1:sc= -0.28 X(o=-0.28,f=-0.03) USER MOD Single : A 8 HIS : no HD1:sc= -0.445 K(o=-0.45,f=-1.5) USER MOD Single : A 10 MET CE :methyl -142:sc= -1.42 (180deg=-1.97!) USER MOD ----------------------------------------------------------------- ATOM 24 N HIS A 3 2.830 6.158 -1.636 1.00 13.34 N ATOM 25 CA HIS A 3 1.650 6.474 -0.838 1.00 24.41 C ATOM 26 C HIS A 3 0.628 5.343 -0.910 1.00 31.22 C ATOM 27 O HIS A 3 0.425 4.614 0.061 1.00 30.21 O ATOM 28 CB HIS A 3 1.018 7.779 -1.315 1.00 14.33 C ATOM 29 CG HIS A 3 -0.181 8.205 -0.514 1.00 11.41 C ATOM 30 ND1 HIS A 3 -1.067 9.173 -0.959 1.00 25.15 N ATOM 31 CD2 HIS A 3 -0.615 7.775 0.704 1.00 42.00 C ATOM 32 CE1 HIS A 3 -1.998 9.308 -0.027 1.00 62.34 C ATOM 33 NE2 HIS A 3 -1.767 8.484 0.998 1.00 0.11 N ATOM 0 HA HIS A 3 1.965 6.592 0.199 1.00 24.41 H new ATOM 0 HB2 HIS A 3 1.768 8.569 -1.277 1.00 14.33 H new ATOM 0 HB3 HIS A 3 0.724 7.669 -2.359 1.00 14.33 H new ATOM 0 HD2 HIS A 3 -0.148 7.023 1.323 1.00 42.00 H new ATOM 0 HE1 HIS A 3 -2.831 9.992 -0.088 1.00 62.34 H new ATOM 0 HE2 HIS A 3 -2.334 8.394 1.841 1.00 0.11 H new ATOM 41 N TRP A 4 -0.012 5.204 -2.065 1.00 74.01 N ATOM 42 CA TRP A 4 -1.014 4.164 -2.262 1.00 63.04 C ATOM 43 C TRP A 4 -0.358 2.840 -2.639 1.00 32.11 C ATOM 44 O TRP A 4 0.859 2.690 -2.537 1.00 63.13 O ATOM 45 CB TRP A 4 -2.007 4.582 -3.349 1.00 13.01 C ATOM 46 CG TRP A 4 -1.484 4.383 -4.739 1.00 0.22 C ATOM 47 CD1 TRP A 4 -0.232 4.682 -5.195 1.00 24.54 C ATOM 48 CD2 TRP A 4 -2.200 3.842 -5.855 1.00 51.33 C ATOM 49 NE1 TRP A 4 -0.126 4.360 -6.527 1.00 73.42 N ATOM 50 CE2 TRP A 4 -1.320 3.843 -6.955 1.00 22.11 C ATOM 51 CE3 TRP A 4 -3.498 3.357 -6.032 1.00 74.12 C ATOM 52 CZ2 TRP A 4 -1.699 3.377 -8.212 1.00 30.54 C ATOM 53 CZ3 TRP A 4 -3.873 2.895 -7.280 1.00 63.42 C ATOM 54 CH2 TRP A 4 -2.976 2.908 -8.356 1.00 35.12 C ATOM 0 H TRP A 4 0.145 5.798 -2.879 1.00 74.01 H new ATOM 0 HA TRP A 4 -1.550 4.029 -1.322 1.00 63.04 H new ATOM 0 HB2 TRP A 4 -2.927 4.011 -3.229 1.00 13.01 H new ATOM 0 HB3 TRP A 4 -2.264 5.632 -3.212 1.00 13.01 H new ATOM 0 HD1 TRP A 4 0.559 5.109 -4.597 1.00 24.54 H new ATOM 0 HE1 TRP A 4 0.706 4.486 -7.103 1.00 73.42 H new ATOM 0 HE3 TRP A 4 -4.196 3.343 -5.208 1.00 74.12 H new ATOM 0 HZ2 TRP A 4 -1.009 3.386 -9.043 1.00 30.54 H new ATOM 0 HZ3 TRP A 4 -4.874 2.518 -7.428 1.00 63.42 H new ATOM 0 HH2 TRP A 4 -3.299 2.540 -9.319 1.00 35.12 H new ATOM 65 N ALA A 5 -1.171 1.884 -3.075 1.00 72.33 N ATOM 66 CA ALA A 5 -0.667 0.573 -3.468 1.00 41.33 C ATOM 67 C ALA A 5 -0.074 -0.168 -2.275 1.00 42.41 C ATOM 68 O ALA A 5 0.874 -0.940 -2.420 1.00 12.04 O ATOM 69 CB ALA A 5 0.369 0.717 -4.573 1.00 20.10 C ATOM 0 H ALA A 5 -2.181 1.992 -3.165 1.00 72.33 H new ATOM 0 HA ALA A 5 -1.505 -0.014 -3.845 1.00 41.33 H new ATOM 0 HB1 ALA A 5 0.737 -0.269 -4.857 1.00 20.10 H new ATOM 0 HB2 ALA A 5 -0.087 1.198 -5.439 1.00 20.10 H new ATOM 0 HB3 ALA A 5 1.200 1.326 -4.216 1.00 20.10 H new ATOM 75 N VAL A 6 -0.637 0.073 -1.095 1.00 63.12 N ATOM 76 CA VAL A 6 -0.163 -0.573 0.125 1.00 55.24 C ATOM 77 C VAL A 6 -0.975 -1.825 0.433 1.00 64.22 C ATOM 78 O VAL A 6 -1.045 -2.265 1.581 1.00 12.32 O ATOM 79 CB VAL A 6 -0.234 0.384 1.327 1.00 5.12 C ATOM 80 CG1 VAL A 6 0.644 1.603 1.095 1.00 31.11 C ATOM 81 CG2 VAL A 6 -1.674 0.797 1.597 1.00 24.45 C ATOM 0 H VAL A 6 -1.421 0.710 -0.957 1.00 63.12 H new ATOM 0 HA VAL A 6 0.877 -0.853 -0.045 1.00 55.24 H new ATOM 0 HB VAL A 6 0.140 -0.140 2.206 1.00 5.12 H new ATOM 0 HG11 VAL A 6 0.580 2.267 1.957 1.00 31.11 H new ATOM 0 HG12 VAL A 6 1.678 1.286 0.958 1.00 31.11 H new ATOM 0 HG13 VAL A 6 0.305 2.131 0.204 1.00 31.11 H new ATOM 0 HG21 VAL A 6 -1.704 1.474 2.451 1.00 24.45 H new ATOM 0 HG22 VAL A 6 -2.079 1.301 0.719 1.00 24.45 H new ATOM 0 HG23 VAL A 6 -2.272 -0.088 1.814 1.00 24.45 H new ATOM 91 N GLY A 7 -1.589 -2.396 -0.597 1.00 44.32 N ATOM 92 CA GLY A 7 -2.389 -3.593 -0.415 1.00 60.03 C ATOM 93 C GLY A 7 -2.078 -4.662 -1.444 1.00 31.22 C ATOM 94 O GLY A 7 -2.975 -5.361 -1.915 1.00 43.24 O ATOM 0 H GLY A 7 -1.547 -2.051 -1.556 1.00 44.32 H new ATOM 0 HA2 GLY A 7 -2.216 -3.993 0.584 1.00 60.03 H new ATOM 0 HA3 GLY A 7 -3.446 -3.332 -0.475 1.00 60.03 H new ATOM 98 N HIS A 8 -0.802 -4.788 -1.796 1.00 34.51 N ATOM 99 CA HIS A 8 -0.374 -5.779 -2.777 1.00 52.01 C ATOM 100 C HIS A 8 0.913 -6.465 -2.330 1.00 64.51 C ATOM 101 O HIS A 8 0.972 -7.691 -2.226 1.00 44.11 O ATOM 102 CB HIS A 8 -0.167 -5.118 -4.142 1.00 34.55 C ATOM 103 CG HIS A 8 -1.275 -4.175 -4.522 1.00 13.40 C ATOM 104 ND1 HIS A 8 -2.601 -4.570 -4.580 1.00 15.04 N ATOM 105 CD2 HIS A 8 -1.220 -2.855 -4.858 1.00 12.45 C ATOM 106 CE1 HIS A 8 -3.307 -3.508 -4.942 1.00 25.55 C ATOM 107 NE2 HIS A 8 -2.516 -2.449 -5.121 1.00 71.23 N ATOM 0 H HIS A 8 -0.047 -4.217 -1.417 1.00 34.51 H new ATOM 0 HA HIS A 8 -1.156 -6.534 -2.861 1.00 52.01 H new ATOM 0 HB2 HIS A 8 0.777 -4.573 -4.134 1.00 34.55 H new ATOM 0 HB3 HIS A 8 -0.082 -5.893 -4.904 1.00 34.55 H new ATOM 0 HD2 HIS A 8 -0.332 -2.242 -4.909 1.00 12.45 H new ATOM 0 HE1 HIS A 8 -4.379 -3.501 -5.074 1.00 25.55 H new ATOM 0 HE2 HIS A 8 -2.812 -1.514 -5.400 1.00 71.23 H new ATOM 115 N LEU A 9 1.943 -5.668 -2.069 1.00 71.12 N ATOM 116 CA LEU A 9 3.231 -6.198 -1.634 1.00 51.14 C ATOM 117 C LEU A 9 3.105 -6.893 -0.282 1.00 52.43 C ATOM 118 O LEU A 9 3.600 -8.004 -0.095 1.00 60.12 O ATOM 119 CB LEU A 9 4.265 -5.074 -1.549 1.00 31.30 C ATOM 120 CG LEU A 9 5.623 -5.362 -2.192 1.00 51.54 C ATOM 121 CD1 LEU A 9 5.637 -4.892 -3.639 1.00 60.44 C ATOM 122 CD2 LEU A 9 6.738 -4.694 -1.402 1.00 34.21 C ATOM 0 H LEU A 9 1.912 -4.652 -2.151 1.00 71.12 H new ATOM 0 HA LEU A 9 3.561 -6.932 -2.369 1.00 51.14 H new ATOM 0 HB2 LEU A 9 3.845 -4.184 -2.018 1.00 31.30 H new ATOM 0 HB3 LEU A 9 4.426 -4.834 -0.498 1.00 31.30 H new ATOM 0 HG LEU A 9 5.790 -6.439 -2.179 1.00 51.54 H new ATOM 0 HD11 LEU A 9 6.610 -5.105 -4.081 1.00 60.44 H new ATOM 0 HD12 LEU A 9 4.862 -5.415 -4.199 1.00 60.44 H new ATOM 0 HD13 LEU A 9 5.449 -3.819 -3.675 1.00 60.44 H new ATOM 0 HD21 LEU A 9 7.697 -4.909 -1.873 1.00 34.21 H new ATOM 0 HD22 LEU A 9 6.576 -3.616 -1.384 1.00 34.21 H new ATOM 0 HD23 LEU A 9 6.741 -5.077 -0.382 1.00 34.21 H new ATOM 134 N MET A 10 2.437 -6.231 0.658 1.00 4.14 N ATOM 135 CA MET A 10 2.243 -6.787 1.992 1.00 21.24 C ATOM 136 C MET A 10 0.765 -6.799 2.367 1.00 41.25 C ATOM 137 O MET A 10 -0.066 -6.203 1.679 1.00 11.35 O ATOM 138 CB MET A 10 3.036 -5.981 3.023 1.00 72.22 C ATOM 139 CG MET A 10 2.619 -4.522 3.105 1.00 33.11 C ATOM 140 SD MET A 10 3.592 -3.460 2.021 1.00 10.41 S ATOM 141 CE MET A 10 2.308 -2.773 0.978 1.00 62.02 C ATOM 0 H MET A 10 2.021 -5.310 0.520 1.00 4.14 H new ATOM 0 HA MET A 10 2.606 -7.815 1.986 1.00 21.24 H new ATOM 0 HB2 MET A 10 2.914 -6.441 4.004 1.00 72.22 H new ATOM 0 HB3 MET A 10 4.096 -6.034 2.776 1.00 72.22 H new ATOM 0 HG2 MET A 10 1.565 -4.434 2.843 1.00 33.11 H new ATOM 0 HG3 MET A 10 2.721 -4.176 4.134 1.00 33.11 H new ATOM 0 HE1 MET A 10 2.676 -2.688 -0.044 1.00 62.02 H new ATOM 0 HE2 MET A 10 1.436 -3.427 0.996 1.00 62.02 H new ATOM 0 HE3 MET A 10 2.029 -1.786 1.347 1.00 62.02 H new