USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 104 hydrogens (2 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 SER N :NH3+ 156:sc= 1.98 (180deg=1.5) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0333 USER MOD Single : A 3 THR OG1 : rot 67:sc= 1.2 USER MOD Single : A 6 ASN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -170:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -3.111 8.654 -0.154 1.00 0.00 N ATOM 2 CA SER A 1 -3.568 7.913 1.032 1.00 0.00 C ATOM 3 C SER A 1 -3.016 6.492 0.982 1.00 0.00 C ATOM 4 O SER A 1 -3.273 5.775 0.006 1.00 0.00 O ATOM 5 CB SER A 1 -5.100 7.885 1.101 1.00 0.00 C ATOM 6 OG SER A 1 -5.625 9.185 0.913 1.00 0.00 O ATOM 0 H1 SER A 1 -3.768 9.436 -0.349 1.00 0.00 H new ATOM 0 H2 SER A 1 -2.160 9.037 0.021 1.00 0.00 H new ATOM 0 H3 SER A 1 -3.081 8.014 -0.973 1.00 0.00 H new ATOM 0 HA SER A 1 -3.200 8.416 1.927 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.493 7.213 0.338 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.420 7.493 2.066 1.00 0.00 H new ATOM 0 HG SER A 1 -6.603 9.152 0.958 1.00 0.00 H new ATOM 14 N TRP A 2 -2.234 6.083 1.992 1.00 0.00 N ATOM 15 CA TRP A 2 -1.826 4.683 2.117 1.00 0.00 C ATOM 16 C TRP A 2 -3.035 3.742 2.086 1.00 0.00 C ATOM 17 O TRP A 2 -3.884 3.760 2.974 1.00 0.00 O ATOM 18 CB TRP A 2 -0.910 4.404 3.316 1.00 0.00 C ATOM 19 CG TRP A 2 0.433 5.068 3.257 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.800 6.134 4.001 1.00 0.00 C ATOM 21 CD2 TRP A 2 1.606 4.721 2.446 1.00 0.00 C ATOM 22 NE1 TRP A 2 2.096 6.494 3.692 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.655 5.635 2.769 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.908 3.725 1.488 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.933 5.558 2.196 1.00 0.00 C ATOM 26 CZ3 TRP A 2 3.188 3.635 0.902 1.00 0.00 C ATOM 27 CH2 TRP A 2 4.203 4.544 1.260 1.00 0.00 C ATOM 0 H TRP A 2 -1.877 6.696 2.724 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.214 4.474 1.239 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.418 4.727 4.225 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.763 3.327 3.398 1.00 0.00 H new ATOM 0 HD1 TRP A 2 0.174 6.630 4.728 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.580 7.296 4.096 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.143 3.019 1.199 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.699 6.268 2.470 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 3.391 2.864 0.174 1.00 0.00 H new ATOM 0 HH2 TRP A 2 5.185 4.462 0.817 1.00 0.00 H new ATOM 38 N THR A 3 -3.112 2.967 1.003 1.00 0.00 N ATOM 39 CA THR A 3 -4.193 2.061 0.623 1.00 0.00 C ATOM 40 C THR A 3 -3.596 0.663 0.420 1.00 0.00 C ATOM 41 O THR A 3 -2.405 0.525 0.139 1.00 0.00 O ATOM 42 CB THR A 3 -4.885 2.568 -0.655 1.00 0.00 C ATOM 43 OG1 THR A 3 -5.162 3.953 -0.584 1.00 0.00 O ATOM 44 CG2 THR A 3 -6.233 1.870 -0.845 1.00 0.00 C ATOM 0 H THR A 3 -2.359 2.957 0.315 1.00 0.00 H new ATOM 0 HA THR A 3 -4.950 2.019 1.406 1.00 0.00 H new ATOM 0 HB THR A 3 -4.202 2.357 -1.478 1.00 0.00 H new ATOM 0 HG1 THR A 3 -4.320 4.455 -0.579 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.709 2.240 -1.753 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.077 0.794 -0.929 1.00 0.00 H new ATOM 0 HG23 THR A 3 -6.874 2.078 0.012 1.00 0.00 H new ATOM 52 N TRP A 4 -4.361 -0.389 0.708 1.00 0.00 N ATOM 53 CA TRP A 4 -3.836 -1.752 0.698 1.00 0.00 C ATOM 54 C TRP A 4 -3.868 -2.425 -0.678 1.00 0.00 C ATOM 55 O TRP A 4 -4.913 -2.507 -1.324 1.00 0.00 O ATOM 56 CB TRP A 4 -4.589 -2.568 1.754 1.00 0.00 C ATOM 57 CG TRP A 4 -4.326 -4.039 1.761 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.026 -4.973 1.078 1.00 0.00 C ATOM 59 CD2 TRP A 4 -3.337 -4.768 2.538 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.554 -6.231 1.402 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.548 -6.161 2.344 1.00 0.00 C ATOM 62 CE3 TRP A 4 -2.318 -4.385 3.429 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.813 -7.129 3.043 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.570 -5.341 4.135 1.00 0.00 C ATOM 65 CH2 TRP A 4 -1.825 -6.711 3.953 1.00 0.00 C ATOM 0 H TRP A 4 -5.349 -0.322 0.952 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.775 -1.705 0.944 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.338 -2.170 2.737 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.658 -2.412 1.610 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -5.830 -4.768 0.386 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -4.904 -7.099 0.997 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.107 -3.336 3.573 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -3.003 -8.180 2.885 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.797 -5.023 4.819 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -1.262 -7.444 4.512 1.00 0.00 H new ATOM 76 N GLU A 5 -2.724 -2.999 -1.070 1.00 0.00 N ATOM 77 CA GLU A 5 -2.552 -3.833 -2.251 1.00 0.00 C ATOM 78 C GLU A 5 -1.991 -5.202 -1.843 1.00 0.00 C ATOM 79 O GLU A 5 -0.790 -5.355 -1.631 1.00 0.00 O ATOM 80 CB GLU A 5 -1.647 -3.123 -3.273 1.00 0.00 C ATOM 81 CG GLU A 5 -1.413 -3.920 -4.569 1.00 0.00 C ATOM 82 CD GLU A 5 -2.659 -4.018 -5.451 1.00 0.00 C ATOM 83 OE1 GLU A 5 -3.585 -4.763 -5.064 1.00 0.00 O ATOM 84 OE2 GLU A 5 -2.658 -3.357 -6.514 1.00 0.00 O ATOM 0 H GLU A 5 -1.858 -2.885 -0.544 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.518 -3.997 -2.728 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.090 -2.160 -3.527 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.683 -2.917 -2.807 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.610 -3.450 -5.137 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -1.077 -4.925 -4.314 1.00 0.00 H new ATOM 91 N ASN A 6 -2.885 -6.186 -1.705 1.00 0.00 N ATOM 92 CA ASN A 6 -2.633 -7.626 -1.565 1.00 0.00 C ATOM 93 C ASN A 6 -1.295 -8.010 -0.896 1.00 0.00 C ATOM 94 O ASN A 6 -0.433 -8.646 -1.501 1.00 0.00 O ATOM 95 CB ASN A 6 -2.878 -8.264 -2.947 1.00 0.00 C ATOM 96 CG ASN A 6 -4.325 -8.059 -3.385 1.00 0.00 C ATOM 97 OD1 ASN A 6 -5.241 -8.026 -2.578 1.00 0.00 O ATOM 98 ND2 ASN A 6 -4.584 -7.872 -4.661 1.00 0.00 N ATOM 0 H ASN A 6 -3.884 -5.981 -1.687 1.00 0.00 H new ATOM 0 HA ASN A 6 -3.331 -8.040 -0.837 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.204 -7.823 -3.682 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.652 -9.330 -2.907 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -5.542 -7.702 -4.967 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -3.827 -7.897 -5.344 1.00 0.00 H new ATOM 105 N GLY A 7 -1.169 -7.668 0.392 1.00 0.00 N ATOM 106 CA GLY A 7 0.004 -7.904 1.238 1.00 0.00 C ATOM 107 C GLY A 7 0.893 -6.683 1.494 1.00 0.00 C ATOM 108 O GLY A 7 1.699 -6.745 2.421 1.00 0.00 O ATOM 0 H GLY A 7 -1.920 -7.196 0.896 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.335 -8.291 2.199 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.611 -8.683 0.777 1.00 0.00 H new ATOM 112 N LYS A 8 0.757 -5.584 0.731 1.00 0.00 N ATOM 113 CA LYS A 8 1.609 -4.387 0.824 1.00 0.00 C ATOM 114 C LYS A 8 0.770 -3.092 0.898 1.00 0.00 C ATOM 115 O LYS A 8 -0.313 -2.997 0.318 1.00 0.00 O ATOM 116 CB LYS A 8 2.603 -4.399 -0.366 1.00 0.00 C ATOM 117 CG LYS A 8 3.502 -5.660 -0.460 1.00 0.00 C ATOM 118 CD LYS A 8 4.453 -5.801 0.745 1.00 0.00 C ATOM 119 CE LYS A 8 5.290 -7.088 0.764 1.00 0.00 C ATOM 120 NZ LYS A 8 4.500 -8.283 1.122 1.00 0.00 N ATOM 0 H LYS A 8 0.034 -5.502 0.016 1.00 0.00 H new ATOM 0 HA LYS A 8 2.179 -4.408 1.753 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.037 -4.305 -1.293 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.243 -3.520 -0.293 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.872 -6.547 -0.527 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.088 -5.616 -1.378 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.129 -4.946 0.757 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.864 -5.755 1.661 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.740 -7.237 -0.218 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.108 -6.973 1.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.117 -9.121 1.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.091 -8.158 2.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.735 -8.414 0.430 1.00 0.00 H new ATOM 134 N TRP A 9 1.256 -2.072 1.618 1.00 0.00 N ATOM 135 CA TRP A 9 0.633 -0.737 1.660 1.00 0.00 C ATOM 136 C TRP A 9 1.199 0.126 0.522 1.00 0.00 C ATOM 137 O TRP A 9 2.413 0.240 0.363 1.00 0.00 O ATOM 138 CB TRP A 9 0.822 -0.043 3.028 1.00 0.00 C ATOM 139 CG TRP A 9 -0.060 -0.501 4.163 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.368 -1.128 5.284 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.498 -0.288 4.364 1.00 0.00 C ATOM 142 NE1 TRP A 9 -0.701 -1.359 6.131 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.879 -0.875 5.609 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.512 0.389 3.655 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -3.201 -0.857 6.085 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.835 0.447 4.136 1.00 0.00 C ATOM 147 CH2 TRP A 9 -4.189 -0.195 5.334 1.00 0.00 C ATOM 0 H TRP A 9 2.096 -2.147 2.191 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.441 -0.860 1.524 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.860 -0.175 3.333 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.664 1.026 2.889 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.392 -1.406 5.487 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -0.625 -1.830 7.032 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.269 0.874 2.721 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -3.455 -1.345 7.015 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.584 0.990 3.578 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -5.213 -0.180 5.676 1.00 0.00 H new ATOM 158 N THR A 10 0.310 0.768 -0.238 1.00 0.00 N ATOM 159 CA THR A 10 0.584 1.515 -1.477 1.00 0.00 C ATOM 160 C THR A 10 0.035 2.941 -1.364 1.00 0.00 C ATOM 161 O THR A 10 -0.818 3.185 -0.524 1.00 0.00 O ATOM 162 CB THR A 10 -0.084 0.782 -2.656 1.00 0.00 C ATOM 163 OG1 THR A 10 0.335 -0.562 -2.680 1.00 0.00 O ATOM 164 CG2 THR A 10 0.265 1.375 -4.020 1.00 0.00 C ATOM 0 H THR A 10 -0.680 0.784 0.005 1.00 0.00 H new ATOM 0 HA THR A 10 1.660 1.573 -1.642 1.00 0.00 H new ATOM 0 HB THR A 10 -1.157 0.883 -2.494 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.038 -0.983 -3.514 1.00 0.00 H new ATOM 0 HG21 THR A 10 -0.240 0.809 -4.803 1.00 0.00 H new ATOM 0 HG22 THR A 10 -0.058 2.415 -4.058 1.00 0.00 H new ATOM 0 HG23 THR A 10 1.343 1.324 -4.174 1.00 0.00 H new ATOM 172 N TRP A 11 0.518 3.897 -2.164 1.00 0.00 N ATOM 173 CA TRP A 11 -0.024 5.268 -2.282 1.00 0.00 C ATOM 174 C TRP A 11 -0.579 5.503 -3.696 1.00 0.00 C ATOM 175 O TRP A 11 0.165 5.383 -4.668 1.00 0.00 O ATOM 176 CB TRP A 11 1.078 6.274 -1.934 1.00 0.00 C ATOM 177 CG TRP A 11 0.585 7.674 -1.754 1.00 0.00 C ATOM 178 CD1 TRP A 11 0.372 8.596 -2.721 1.00 0.00 C ATOM 179 CD2 TRP A 11 0.235 8.319 -0.499 1.00 0.00 C ATOM 180 NE1 TRP A 11 -0.092 9.766 -2.142 1.00 0.00 N ATOM 181 CE2 TRP A 11 -0.187 9.652 -0.770 1.00 0.00 C ATOM 182 CE3 TRP A 11 0.244 7.898 0.843 1.00 0.00 C ATOM 183 CZ2 TRP A 11 -0.591 10.526 0.252 1.00 0.00 C ATOM 184 CZ3 TRP A 11 -0.142 8.768 1.878 1.00 0.00 C ATOM 185 CH2 TRP A 11 -0.563 10.077 1.585 1.00 0.00 C ATOM 0 H TRP A 11 1.323 3.740 -2.770 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.850 5.402 -1.583 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.573 5.953 -1.018 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.830 6.262 -2.723 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.538 8.444 -3.777 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -0.334 10.608 -2.665 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.552 6.891 1.082 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -0.918 11.528 0.018 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.115 8.429 2.903 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -0.865 10.738 2.384 1.00 0.00 H new ATOM 196 N LYS A 12 -1.864 5.890 -3.808 1.00 0.00 N ATOM 197 CA LYS A 12 -2.488 6.336 -5.074 1.00 0.00 C ATOM 198 C LYS A 12 -2.954 7.800 -5.074 1.00 0.00 C ATOM 199 O LYS A 12 -3.455 8.287 -6.078 1.00 0.00 O ATOM 200 CB LYS A 12 -3.603 5.374 -5.539 1.00 0.00 C ATOM 201 CG LYS A 12 -4.926 5.443 -4.753 1.00 0.00 C ATOM 202 CD LYS A 12 -6.011 4.552 -5.384 1.00 0.00 C ATOM 203 CE LYS A 12 -6.638 5.149 -6.653 1.00 0.00 C ATOM 204 NZ LYS A 12 -7.723 4.287 -7.156 1.00 0.00 N ATOM 0 H LYS A 12 -2.507 5.903 -3.016 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.685 6.298 -5.811 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.816 5.577 -6.589 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.223 4.354 -5.482 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.754 5.132 -3.723 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.276 6.475 -4.720 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.577 3.582 -5.626 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.797 4.376 -4.649 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.028 6.144 -6.438 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.874 5.265 -7.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.133 4.709 -8.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.342 3.346 -7.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.461 4.197 -6.428 1.00 0.00 H new HETATM 218 N NH2 A 13 -2.799 8.529 -3.976 1.00 0.00 N TER 221 NH2 A 13