USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 96 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 LYS N :NH3+ 130:sc= 0.0618 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= -0.47 X(o=-0.47,f=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot -13:sc= 0.605 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.461 2.400 -0.939 1.00 0.00 N ATOM 2 CA LYS A 1 -8.123 1.804 -1.155 1.00 0.00 C ATOM 3 C LYS A 1 -7.081 2.910 -1.305 1.00 0.00 C ATOM 4 O LYS A 1 -7.419 3.960 -1.847 1.00 0.00 O ATOM 5 CB LYS A 1 -8.115 0.837 -2.361 1.00 0.00 C ATOM 6 CG LYS A 1 -8.288 1.534 -3.725 1.00 0.00 C ATOM 7 CD LYS A 1 -8.418 0.565 -4.908 1.00 0.00 C ATOM 8 CE LYS A 1 -9.808 -0.086 -4.937 1.00 0.00 C ATOM 9 NZ LYS A 1 -10.213 -0.454 -6.315 1.00 0.00 N ATOM 0 H1 LYS A 1 -10.142 1.972 -1.598 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.766 2.222 0.039 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.415 3.425 -1.107 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.865 1.206 -0.281 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.176 0.284 -2.364 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.914 0.107 -2.234 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.174 2.167 -3.688 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.435 2.190 -3.897 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.244 1.100 -5.842 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.652 -0.207 -4.836 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.806 -0.976 -4.308 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -10.541 0.601 -4.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -11.157 -0.891 -6.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -10.239 0.399 -6.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -9.528 -1.129 -6.710 1.00 0.00 H new ATOM 25 N THR A 2 -5.849 2.670 -0.853 1.00 0.00 N ATOM 26 CA THR A 2 -4.733 3.631 -0.881 1.00 0.00 C ATOM 27 C THR A 2 -3.449 2.920 -1.314 1.00 0.00 C ATOM 28 O THR A 2 -3.153 1.828 -0.819 1.00 0.00 O ATOM 29 CB THR A 2 -4.526 4.276 0.502 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.756 4.748 1.005 1.00 0.00 O ATOM 31 CG2 THR A 2 -3.569 5.471 0.445 1.00 0.00 C ATOM 0 H THR A 2 -5.587 1.774 -0.443 1.00 0.00 H new ATOM 0 HA THR A 2 -4.976 4.418 -1.595 1.00 0.00 H new ATOM 0 HB THR A 2 -4.102 3.504 1.144 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.615 5.155 1.885 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.454 5.893 1.443 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.598 5.142 0.076 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.974 6.230 -0.225 1.00 0.00 H new ATOM 39 N TRP A 3 -2.697 3.520 -2.244 1.00 0.00 N ATOM 40 CA TRP A 3 -1.405 3.001 -2.695 1.00 0.00 C ATOM 41 C TRP A 3 -0.344 3.158 -1.600 1.00 0.00 C ATOM 42 O TRP A 3 -0.315 4.174 -0.905 1.00 0.00 O ATOM 43 CB TRP A 3 -0.964 3.737 -3.966 1.00 0.00 C ATOM 44 CG TRP A 3 0.376 3.316 -4.491 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.490 4.081 -4.504 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.769 2.034 -5.066 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.545 3.358 -5.026 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.156 2.087 -5.392 1.00 0.00 C ATOM 49 CE3 TRP A 3 0.089 0.834 -5.352 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.834 1.005 -5.973 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.749 -0.250 -5.961 1.00 0.00 C ATOM 52 CH2 TRP A 3 2.118 -0.168 -6.269 1.00 0.00 C ATOM 0 H TRP A 3 -2.972 4.386 -2.707 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.515 1.939 -2.915 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.712 3.576 -4.742 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.941 4.808 -3.762 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.547 5.103 -4.159 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.493 3.719 -5.128 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.957 0.744 -5.100 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.890 1.072 -6.190 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.200 -1.151 -6.193 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.619 -1.005 -6.732 1.00 0.00 H new ATOM 63 N ASN A 4 0.556 2.178 -1.481 1.00 0.00 N ATOM 64 CA ASN A 4 1.598 2.140 -0.463 1.00 0.00 C ATOM 65 C ASN A 4 2.994 2.061 -1.126 1.00 0.00 C ATOM 66 O ASN A 4 3.545 0.963 -1.260 1.00 0.00 O ATOM 67 CB ASN A 4 1.271 0.982 0.502 1.00 0.00 C ATOM 68 CG ASN A 4 1.868 1.180 1.885 1.00 0.00 C ATOM 69 OD1 ASN A 4 1.178 1.152 2.888 1.00 0.00 O ATOM 70 ND2 ASN A 4 3.158 1.416 1.992 1.00 0.00 N ATOM 0 H ASN A 4 0.577 1.373 -2.106 1.00 0.00 H new ATOM 0 HA ASN A 4 1.627 3.055 0.128 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.189 0.883 0.589 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.644 0.048 0.081 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.573 1.574 2.910 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.743 1.441 1.157 1.00 0.00 H new ATOM 77 N PRO A 5 3.605 3.203 -1.521 1.00 0.00 N ATOM 78 CA PRO A 5 4.873 3.238 -2.260 1.00 0.00 C ATOM 79 C PRO A 5 5.999 2.422 -1.615 1.00 0.00 C ATOM 80 O PRO A 5 6.756 1.760 -2.318 1.00 0.00 O ATOM 81 CB PRO A 5 5.273 4.716 -2.357 1.00 0.00 C ATOM 82 CG PRO A 5 3.968 5.480 -2.163 1.00 0.00 C ATOM 83 CD PRO A 5 3.127 4.559 -1.282 1.00 0.00 C ATOM 0 HA PRO A 5 4.724 2.776 -3.236 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.004 4.980 -1.593 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.725 4.942 -3.323 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.138 6.444 -1.684 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.477 5.679 -3.115 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.232 4.827 -0.231 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.069 4.646 -1.529 1.00 0.00 H new ATOM 91 N ALA A 6 6.083 2.445 -0.278 1.00 0.00 N ATOM 92 CA ALA A 6 7.115 1.761 0.498 1.00 0.00 C ATOM 93 C ALA A 6 7.096 0.225 0.363 1.00 0.00 C ATOM 94 O ALA A 6 8.140 -0.404 0.511 1.00 0.00 O ATOM 95 CB ALA A 6 6.954 2.167 1.967 1.00 0.00 C ATOM 0 H ALA A 6 5.417 2.953 0.304 1.00 0.00 H new ATOM 0 HA ALA A 6 8.081 2.070 0.099 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.715 1.668 2.568 1.00 0.00 H new ATOM 0 HB2 ALA A 6 7.068 3.247 2.061 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.965 1.875 2.319 1.00 0.00 H new ATOM 101 N THR A 7 5.929 -0.377 0.085 1.00 0.00 N ATOM 102 CA THR A 7 5.767 -1.830 -0.093 1.00 0.00 C ATOM 103 C THR A 7 5.492 -2.216 -1.547 1.00 0.00 C ATOM 104 O THR A 7 5.702 -3.369 -1.913 1.00 0.00 O ATOM 105 CB THR A 7 4.621 -2.386 0.768 1.00 0.00 C ATOM 106 OG1 THR A 7 3.391 -1.848 0.336 1.00 0.00 O ATOM 107 CG2 THR A 7 4.764 -2.096 2.262 1.00 0.00 C ATOM 0 H THR A 7 5.057 0.140 -0.024 1.00 0.00 H new ATOM 0 HA THR A 7 6.716 -2.264 0.221 1.00 0.00 H new ATOM 0 HB THR A 7 4.660 -3.468 0.639 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.665 -2.207 0.888 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.916 -2.522 2.798 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.687 -2.541 2.632 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.791 -1.018 2.422 1.00 0.00 H new ATOM 115 N GLY A 8 5.007 -1.277 -2.371 1.00 0.00 N ATOM 116 CA GLY A 8 4.713 -1.504 -3.783 1.00 0.00 C ATOM 117 C GLY A 8 3.377 -2.207 -4.038 1.00 0.00 C ATOM 118 O GLY A 8 3.264 -2.933 -5.025 1.00 0.00 O ATOM 0 H GLY A 8 4.807 -0.325 -2.065 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.712 -0.545 -4.302 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.514 -2.101 -4.219 1.00 0.00 H new ATOM 122 N LYS A 9 2.366 -2.005 -3.175 1.00 0.00 N ATOM 123 CA LYS A 9 0.996 -2.512 -3.368 1.00 0.00 C ATOM 124 C LYS A 9 -0.072 -1.490 -2.957 1.00 0.00 C ATOM 125 O LYS A 9 0.214 -0.484 -2.310 1.00 0.00 O ATOM 126 CB LYS A 9 0.790 -3.840 -2.610 1.00 0.00 C ATOM 127 CG LYS A 9 1.397 -5.067 -3.316 1.00 0.00 C ATOM 128 CD LYS A 9 0.457 -6.283 -3.229 1.00 0.00 C ATOM 129 CE LYS A 9 1.218 -7.609 -3.356 1.00 0.00 C ATOM 130 NZ LYS A 9 1.218 -8.353 -2.072 1.00 0.00 N ATOM 0 H LYS A 9 2.480 -1.476 -2.310 1.00 0.00 H new ATOM 0 HA LYS A 9 0.876 -2.691 -4.436 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.230 -3.751 -1.617 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.279 -4.005 -2.472 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.591 -4.829 -4.362 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.357 -5.313 -2.862 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.077 -6.261 -2.279 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.293 -6.219 -4.017 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.761 -8.221 -4.134 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.245 -7.414 -3.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.740 -9.245 -2.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.676 -7.777 -1.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.238 -8.559 -1.790 1.00 0.00 H new ATOM 144 N TRP A 10 -1.324 -1.786 -3.320 1.00 0.00 N ATOM 145 CA TRP A 10 -2.521 -1.143 -2.782 1.00 0.00 C ATOM 146 C TRP A 10 -2.916 -1.765 -1.436 1.00 0.00 C ATOM 147 O TRP A 10 -2.813 -2.975 -1.245 1.00 0.00 O ATOM 148 CB TRP A 10 -3.667 -1.275 -3.799 1.00 0.00 C ATOM 149 CG TRP A 10 -3.544 -0.363 -4.982 1.00 0.00 C ATOM 150 CD1 TRP A 10 -2.963 -0.660 -6.167 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.980 1.026 -5.090 1.00 0.00 C ATOM 152 NE1 TRP A 10 -2.967 0.461 -6.977 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.570 1.535 -6.356 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.672 1.907 -4.235 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.801 2.865 -6.740 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.928 3.240 -4.615 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.484 3.722 -5.859 1.00 0.00 C ATOM 0 H TRP A 10 -1.536 -2.501 -4.016 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.313 -0.087 -2.609 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.709 -2.306 -4.151 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.612 -1.072 -3.294 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.558 -1.624 -6.439 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.573 0.490 -7.917 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -5.012 1.555 -3.272 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.459 3.225 -7.699 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.468 3.895 -3.947 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.667 4.749 -6.138 1.00 0.00 H new ATOM 168 N THR A 11 -3.421 -0.921 -0.535 1.00 0.00 N ATOM 169 CA THR A 11 -4.090 -1.288 0.721 1.00 0.00 C ATOM 170 C THR A 11 -5.568 -0.912 0.669 1.00 0.00 C ATOM 171 O THR A 11 -5.958 -0.016 -0.085 1.00 0.00 O ATOM 172 CB THR A 11 -3.446 -0.609 1.943 1.00 0.00 C ATOM 173 OG1 THR A 11 -3.272 0.785 1.753 1.00 0.00 O ATOM 174 CG2 THR A 11 -2.113 -1.260 2.314 1.00 0.00 C ATOM 0 H THR A 11 -3.374 0.090 -0.665 1.00 0.00 H new ATOM 0 HA THR A 11 -3.981 -2.367 0.830 1.00 0.00 H new ATOM 0 HB THR A 11 -4.141 -0.750 2.770 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.409 1.006 0.808 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.689 -0.753 3.181 1.00 0.00 H new ATOM 0 HG22 THR A 11 -2.275 -2.311 2.552 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.423 -1.180 1.474 1.00 0.00 H new ATOM 182 N GLU A 12 -6.382 -1.579 1.492 1.00 0.00 N ATOM 183 CA GLU A 12 -7.835 -1.420 1.570 1.00 0.00 C ATOM 184 C GLU A 12 -8.280 -1.083 2.994 1.00 0.00 C ATOM 185 O GLU A 12 -7.841 -1.807 3.922 1.00 0.00 O ATOM 186 CB GLU A 12 -8.514 -2.679 1.003 1.00 0.00 C ATOM 187 CG GLU A 12 -10.008 -2.454 0.732 1.00 0.00 C ATOM 188 CD GLU A 12 -10.571 -3.530 -0.207 1.00 0.00 C ATOM 189 OE1 GLU A 12 -10.487 -3.303 -1.440 1.00 0.00 O ATOM 190 OE2 GLU A 12 -11.081 -4.551 0.303 1.00 0.00 O ATOM 191 OXT GLU A 12 -9.000 -0.073 3.114 1.00 0.00 O ATOM 0 H GLU A 12 -6.030 -2.274 2.150 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.147 -0.573 0.959 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.018 -2.973 0.078 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -8.393 -3.504 1.705 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -10.557 -2.466 1.674 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -10.156 -1.469 0.290 1.00 0.00 H new TER 198 GLU A 12