USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 68 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 Set 1.1: A 4 ASN : amide:sc= -0.596 K(o=-0.75,f=-4.9!) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= -0.158 USER MOD Single : A 2 THR OG1 : rot 30:sc= 0.215 USER MOD Single : A 9 LYS NZ :NH3+ 144:sc= 1.18 (180deg=0.835) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 -5.869 2.801 -0.973 1.00 0.00 N ATOM 26 CA THR A 2 -4.721 3.699 -0.816 1.00 0.00 C ATOM 27 C THR A 2 -3.465 2.968 -1.304 1.00 0.00 C ATOM 28 O THR A 2 -3.234 1.831 -0.899 1.00 0.00 O ATOM 29 CB THR A 2 -4.566 4.104 0.663 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.799 4.531 1.210 1.00 0.00 O ATOM 31 CG2 THR A 2 -3.580 5.265 0.809 1.00 0.00 C ATOM 0 HA THR A 2 -4.871 4.606 -1.402 1.00 0.00 H new ATOM 0 HB THR A 2 -4.204 3.222 1.191 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.535 4.068 0.758 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.487 5.533 1.861 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.605 4.965 0.423 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.944 6.125 0.246 1.00 0.00 H new ATOM 39 N TRP A 3 -2.674 3.556 -2.209 1.00 0.00 N ATOM 40 CA TRP A 3 -1.420 2.941 -2.666 1.00 0.00 C ATOM 41 C TRP A 3 -0.318 3.117 -1.617 1.00 0.00 C ATOM 42 O TRP A 3 -0.159 4.207 -1.066 1.00 0.00 O ATOM 43 CB TRP A 3 -0.979 3.550 -4.002 1.00 0.00 C ATOM 44 CG TRP A 3 0.347 3.059 -4.509 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.502 3.763 -4.485 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.681 1.770 -5.110 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.519 3.007 -5.036 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.065 1.774 -5.452 1.00 0.00 C ATOM 49 CE3 TRP A 3 -0.048 0.602 -5.417 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.687 0.690 -6.090 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.561 -0.493 -6.059 1.00 0.00 C ATOM 52 CH2 TRP A 3 1.924 -0.447 -6.403 1.00 0.00 C ATOM 0 H TRP A 3 -2.879 4.457 -2.640 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.596 1.875 -2.809 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.741 3.337 -4.752 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.933 4.634 -3.894 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.612 4.764 -4.095 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.485 3.322 -5.124 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.094 0.547 -5.154 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.738 0.729 -6.337 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.022 -1.373 -6.289 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.383 -1.285 -6.907 1.00 0.00 H new ATOM 63 N ASN A 4 0.477 2.067 -1.383 1.00 0.00 N ATOM 64 CA ASN A 4 1.616 2.098 -0.476 1.00 0.00 C ATOM 65 C ASN A 4 2.948 2.024 -1.257 1.00 0.00 C ATOM 66 O ASN A 4 3.422 0.922 -1.563 1.00 0.00 O ATOM 67 CB ASN A 4 1.467 0.983 0.569 1.00 0.00 C ATOM 68 CG ASN A 4 2.625 0.982 1.555 1.00 0.00 C ATOM 69 OD1 ASN A 4 3.475 1.860 1.574 1.00 0.00 O ATOM 70 ND2 ASN A 4 2.723 -0.042 2.379 1.00 0.00 N ATOM 0 H ASN A 4 0.340 1.160 -1.829 1.00 0.00 H new ATOM 0 HA ASN A 4 1.637 3.048 0.058 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.529 1.112 1.109 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.415 0.017 0.067 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.506 -0.100 3.030 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.015 -0.777 2.366 1.00 0.00 H new ATOM 77 N PRO A 5 3.598 3.171 -1.548 1.00 0.00 N ATOM 78 CA PRO A 5 4.866 3.201 -2.273 1.00 0.00 C ATOM 79 C PRO A 5 6.045 2.613 -1.481 1.00 0.00 C ATOM 80 O PRO A 5 7.050 2.265 -2.093 1.00 0.00 O ATOM 81 CB PRO A 5 5.103 4.675 -2.620 1.00 0.00 C ATOM 82 CG PRO A 5 4.392 5.419 -1.493 1.00 0.00 C ATOM 83 CD PRO A 5 3.186 4.528 -1.203 1.00 0.00 C ATOM 0 HA PRO A 5 4.805 2.570 -3.160 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.166 4.915 -2.653 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.688 4.931 -3.595 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.031 5.531 -0.617 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.090 6.421 -1.798 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.896 4.593 -0.154 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.322 4.836 -1.793 1.00 0.00 H new ATOM 91 N ALA A 6 5.933 2.452 -0.152 1.00 0.00 N ATOM 92 CA ALA A 6 6.972 1.812 0.658 1.00 0.00 C ATOM 93 C ALA A 6 7.054 0.290 0.438 1.00 0.00 C ATOM 94 O ALA A 6 8.085 -0.309 0.737 1.00 0.00 O ATOM 95 CB ALA A 6 6.716 2.121 2.138 1.00 0.00 C ATOM 0 H ALA A 6 5.123 2.761 0.385 1.00 0.00 H new ATOM 0 HA ALA A 6 7.933 2.220 0.344 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.486 1.647 2.747 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.742 3.199 2.294 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.738 1.736 2.426 1.00 0.00 H new ATOM 101 N THR A 7 5.986 -0.333 -0.083 1.00 0.00 N ATOM 102 CA THR A 7 5.906 -1.786 -0.322 1.00 0.00 C ATOM 103 C THR A 7 5.600 -2.160 -1.774 1.00 0.00 C ATOM 104 O THR A 7 5.965 -3.255 -2.196 1.00 0.00 O ATOM 105 CB THR A 7 4.849 -2.450 0.574 1.00 0.00 C ATOM 106 OG1 THR A 7 3.591 -1.843 0.383 1.00 0.00 O ATOM 107 CG2 THR A 7 5.189 -2.375 2.063 1.00 0.00 C ATOM 0 H THR A 7 5.139 0.165 -0.355 1.00 0.00 H new ATOM 0 HA THR A 7 6.902 -2.155 -0.079 1.00 0.00 H new ATOM 0 HB THR A 7 4.828 -3.499 0.280 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.928 -2.277 0.959 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.403 -2.862 2.641 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.138 -2.879 2.245 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.268 -1.331 2.366 1.00 0.00 H new ATOM 115 N GLY A 8 4.951 -1.282 -2.549 1.00 0.00 N ATOM 116 CA GLY A 8 4.595 -1.556 -3.942 1.00 0.00 C ATOM 117 C GLY A 8 3.276 -2.322 -4.095 1.00 0.00 C ATOM 118 O GLY A 8 3.128 -3.124 -5.026 1.00 0.00 O ATOM 0 H GLY A 8 4.658 -0.360 -2.225 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.523 -0.612 -4.483 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.396 -2.130 -4.408 1.00 0.00 H new ATOM 122 N LYS A 9 2.315 -2.091 -3.187 1.00 0.00 N ATOM 123 CA LYS A 9 0.960 -2.656 -3.250 1.00 0.00 C ATOM 124 C LYS A 9 -0.118 -1.634 -2.887 1.00 0.00 C ATOM 125 O LYS A 9 0.137 -0.612 -2.250 1.00 0.00 O ATOM 126 CB LYS A 9 0.867 -3.910 -2.349 1.00 0.00 C ATOM 127 CG LYS A 9 1.411 -5.175 -3.032 1.00 0.00 C ATOM 128 CD LYS A 9 0.486 -5.691 -4.153 1.00 0.00 C ATOM 129 CE LYS A 9 1.280 -6.395 -5.259 1.00 0.00 C ATOM 130 NZ LYS A 9 2.012 -5.423 -6.113 1.00 0.00 N ATOM 0 H LYS A 9 2.462 -1.494 -2.373 1.00 0.00 H new ATOM 0 HA LYS A 9 0.772 -2.946 -4.284 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.422 -3.732 -1.428 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.173 -4.073 -2.067 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.396 -4.963 -3.448 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.542 -5.958 -2.285 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.245 -6.382 -3.733 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.071 -4.857 -4.579 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.988 -7.092 -4.811 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.601 -6.983 -5.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.926 -5.830 -6.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.448 -5.213 -6.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.175 -4.545 -5.579 1.00 0.00 H new ATOM 144 N TRP A 10 -1.348 -1.951 -3.293 1.00 0.00 N ATOM 145 CA TRP A 10 -2.561 -1.282 -2.840 1.00 0.00 C ATOM 146 C TRP A 10 -2.972 -1.805 -1.462 1.00 0.00 C ATOM 147 O TRP A 10 -2.826 -2.987 -1.157 1.00 0.00 O ATOM 148 CB TRP A 10 -3.682 -1.502 -3.866 1.00 0.00 C ATOM 149 CG TRP A 10 -3.582 -0.621 -5.074 1.00 0.00 C ATOM 150 CD1 TRP A 10 -3.107 -0.970 -6.292 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.942 0.788 -5.175 1.00 0.00 C ATOM 152 NE1 TRP A 10 -3.132 0.133 -7.128 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.646 1.244 -6.492 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.479 1.729 -4.274 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.874 2.568 -6.896 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.746 3.052 -4.674 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.437 3.475 -5.980 1.00 0.00 C ATOM 0 H TRP A 10 -1.529 -2.699 -3.962 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.372 -0.212 -2.751 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.668 -2.544 -4.186 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.643 -1.330 -3.382 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.762 -1.955 -6.569 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.810 0.125 -8.096 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.690 1.430 -3.258 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.621 2.886 -7.896 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.190 3.746 -3.975 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.632 4.494 -6.279 1.00 0.00 H new