USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 110 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.0506 X(o=-0.051,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -8.980 -8.382 -1.885 1.00 0.00 N ATOM 2 CA GLU A 1 -9.974 -7.319 -2.141 1.00 0.00 C ATOM 3 C GLU A 1 -9.464 -6.015 -1.454 1.00 0.00 C ATOM 4 O GLU A 1 -9.576 -5.907 -0.232 1.00 0.00 O ATOM 5 CB GLU A 1 -11.377 -7.801 -1.673 1.00 0.00 C ATOM 6 CG GLU A 1 -12.589 -6.962 -2.143 1.00 0.00 C ATOM 7 CD GLU A 1 -12.765 -5.607 -1.445 1.00 0.00 C ATOM 8 OE1 GLU A 1 -13.139 -5.586 -0.252 1.00 0.00 O ATOM 9 OE2 GLU A 1 -12.528 -4.560 -2.086 1.00 0.00 O ATOM 0 H1 GLU A 1 -9.294 -9.266 -2.333 1.00 0.00 H new ATOM 0 H2 GLU A 1 -8.061 -8.101 -2.282 1.00 0.00 H new ATOM 0 H3 GLU A 1 -8.884 -8.528 -0.860 1.00 0.00 H new ATOM 0 HA GLU A 1 -10.087 -7.095 -3.202 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -11.518 -8.826 -2.017 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -11.382 -7.827 -0.583 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -12.495 -6.789 -3.215 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -13.495 -7.549 -1.993 1.00 0.00 H new ATOM 17 N LEU A 2 -8.903 -4.958 -2.083 1.00 0.00 N ATOM 18 CA LEU A 2 -8.631 -4.809 -3.544 1.00 0.00 C ATOM 19 C LEU A 2 -9.927 -4.366 -4.308 1.00 0.00 C ATOM 20 O LEU A 2 -10.765 -5.217 -4.609 1.00 0.00 O ATOM 21 CB LEU A 2 -7.765 -5.927 -4.210 1.00 0.00 C ATOM 22 CG LEU A 2 -6.763 -5.470 -5.311 1.00 0.00 C ATOM 23 CD1 LEU A 2 -5.701 -6.559 -5.565 1.00 0.00 C ATOM 24 CD2 LEU A 2 -7.444 -5.088 -6.640 1.00 0.00 C ATOM 0 H LEU A 2 -8.608 -4.133 -1.560 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.926 -3.983 -3.645 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.202 -6.434 -3.426 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.438 -6.664 -4.647 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.287 -4.568 -4.927 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.010 -6.221 -6.337 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -5.150 -6.751 -4.645 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.191 -7.476 -5.893 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -6.687 -4.780 -7.361 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.988 -5.948 -7.030 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.139 -4.266 -6.470 1.00 0.00 H new ATOM 36 N LEU A 3 -10.227 -3.089 -4.642 1.00 0.00 N ATOM 37 CA LEU A 3 -9.265 -1.950 -4.612 1.00 0.00 C ATOM 38 C LEU A 3 -8.872 -1.464 -3.184 1.00 0.00 C ATOM 39 O LEU A 3 -9.719 -1.244 -2.314 1.00 0.00 O ATOM 40 CB LEU A 3 -9.711 -0.801 -5.571 1.00 0.00 C ATOM 41 CG LEU A 3 -11.091 -0.088 -5.402 1.00 0.00 C ATOM 42 CD1 LEU A 3 -11.129 0.967 -4.274 1.00 0.00 C ATOM 43 CD2 LEU A 3 -11.500 0.600 -6.722 1.00 0.00 C ATOM 0 H LEU A 3 -11.160 -2.811 -4.946 1.00 0.00 H new ATOM 0 HA LEU A 3 -8.326 -2.343 -5.002 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -8.945 -0.027 -5.516 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -9.684 -1.205 -6.583 1.00 0.00 H new ATOM 0 HG LEU A 3 -11.789 -0.879 -5.128 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -12.123 1.413 -4.226 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -10.899 0.490 -3.321 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -10.392 1.744 -4.478 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -12.463 1.093 -6.592 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -10.747 1.340 -6.995 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -11.579 -0.147 -7.512 1.00 0.00 H new ATOM 55 N GLU A 4 -7.549 -1.357 -2.969 1.00 0.00 N ATOM 56 CA GLU A 4 -6.933 -0.864 -1.712 1.00 0.00 C ATOM 57 C GLU A 4 -5.477 -0.433 -2.069 1.00 0.00 C ATOM 58 O GLU A 4 -5.213 0.772 -2.143 1.00 0.00 O ATOM 59 CB GLU A 4 -7.083 -1.858 -0.519 1.00 0.00 C ATOM 60 CG GLU A 4 -6.559 -1.315 0.828 1.00 0.00 C ATOM 61 CD GLU A 4 -7.008 -2.140 2.037 1.00 0.00 C ATOM 62 OE1 GLU A 4 -6.391 -3.190 2.321 1.00 0.00 O ATOM 63 OE2 GLU A 4 -7.981 -1.738 2.712 1.00 0.00 O ATOM 0 H GLU A 4 -6.859 -1.615 -3.675 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.463 0.005 -1.322 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.136 -2.118 -0.408 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.551 -2.778 -0.759 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.470 -1.289 0.801 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.900 -0.287 0.953 1.00 0.00 H new ATOM 70 N LEU A 5 -4.557 -1.393 -2.322 1.00 0.00 N ATOM 71 CA LEU A 5 -3.201 -1.115 -2.879 1.00 0.00 C ATOM 72 C LEU A 5 -3.155 -1.555 -4.382 1.00 0.00 C ATOM 73 O LEU A 5 -3.881 -2.429 -4.865 1.00 0.00 O ATOM 74 CB LEU A 5 -2.142 -1.728 -1.914 1.00 0.00 C ATOM 75 CG LEU A 5 -0.635 -1.635 -2.323 1.00 0.00 C ATOM 76 CD1 LEU A 5 0.236 -0.911 -1.281 1.00 0.00 C ATOM 77 CD2 LEU A 5 -0.056 -3.031 -2.630 1.00 0.00 C ATOM 0 H LEU A 5 -4.728 -2.383 -2.148 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.955 -0.054 -2.920 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.255 -1.245 -0.944 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.386 -2.781 -1.776 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.608 -1.029 -3.229 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.269 -0.882 -1.627 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.130 0.107 -1.145 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.187 -1.444 -0.332 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.993 -2.936 -2.911 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.138 -3.662 -1.745 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.612 -3.483 -3.451 1.00 0.00 H new ATOM 89 N ASP A 6 -2.312 -0.855 -5.151 1.00 0.00 N ATOM 90 CA ASP A 6 -2.747 0.081 -6.237 1.00 0.00 C ATOM 91 C ASP A 6 -1.705 1.253 -6.218 1.00 0.00 C ATOM 92 O ASP A 6 -0.971 1.460 -7.187 1.00 0.00 O ATOM 93 CB ASP A 6 -4.199 0.680 -6.201 1.00 0.00 C ATOM 94 CG ASP A 6 -5.346 -0.243 -6.629 1.00 0.00 C ATOM 95 OD1 ASP A 6 -5.504 -0.489 -7.843 1.00 0.00 O ATOM 96 OD2 ASP A 6 -6.107 -0.709 -5.752 1.00 0.00 O ATOM 0 H ASP A 6 -1.299 -0.911 -5.050 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.784 -0.521 -7.145 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.400 1.020 -5.185 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.217 1.562 -6.842 1.00 0.00 H new ATOM 101 N LYS A 7 -1.674 2.012 -5.099 1.00 0.00 N ATOM 102 CA LYS A 7 -0.892 3.261 -4.915 1.00 0.00 C ATOM 103 C LYS A 7 0.650 3.099 -4.738 1.00 0.00 C ATOM 104 O LYS A 7 1.399 3.661 -5.542 1.00 0.00 O ATOM 105 CB LYS A 7 -1.582 4.072 -3.771 1.00 0.00 C ATOM 106 CG LYS A 7 -1.695 3.388 -2.376 1.00 0.00 C ATOM 107 CD LYS A 7 -2.747 4.012 -1.445 1.00 0.00 C ATOM 108 CE LYS A 7 -2.890 3.216 -0.134 1.00 0.00 C ATOM 109 NZ LYS A 7 -3.933 3.788 0.733 1.00 0.00 N ATOM 0 H LYS A 7 -2.211 1.765 -4.268 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.918 3.815 -5.853 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.036 5.007 -3.645 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.588 4.332 -4.101 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.935 2.334 -2.520 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.723 3.430 -1.885 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.468 5.041 -1.218 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.709 4.048 -1.956 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.133 2.178 -0.362 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.937 3.211 0.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.003 3.229 1.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.687 4.770 0.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.846 3.770 0.236 1.00 0.00 H new ATOM 123 N TRP A 8 1.126 2.394 -3.688 1.00 0.00 N ATOM 124 CA TRP A 8 2.542 2.503 -3.217 1.00 0.00 C ATOM 125 C TRP A 8 3.659 1.853 -4.092 1.00 0.00 C ATOM 126 O TRP A 8 4.815 2.264 -3.962 1.00 0.00 O ATOM 127 CB TRP A 8 2.621 2.026 -1.741 1.00 0.00 C ATOM 128 CG TRP A 8 3.765 2.632 -0.915 1.00 0.00 C ATOM 129 CD1 TRP A 8 3.877 3.992 -0.551 1.00 0.00 C ATOM 130 CD2 TRP A 8 4.830 1.995 -0.302 1.00 0.00 C ATOM 131 NE1 TRP A 8 4.980 4.222 0.288 1.00 0.00 N ATOM 132 CE2 TRP A 8 5.545 2.966 0.447 1.00 0.00 C ATOM 133 CE3 TRP A 8 5.254 0.641 -0.308 1.00 0.00 C ATOM 134 CZ2 TRP A 8 6.662 2.585 1.220 1.00 0.00 C ATOM 135 CZ3 TRP A 8 6.382 0.295 0.444 1.00 0.00 C ATOM 136 CH2 TRP A 8 7.074 1.251 1.193 1.00 0.00 C ATOM 0 H TRP A 8 0.559 1.742 -3.146 1.00 0.00 H new ATOM 0 HA TRP A 8 2.781 3.562 -3.317 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.677 2.261 -1.250 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.724 0.941 -1.732 1.00 0.00 H new ATOM 0 HD1 TRP A 8 3.196 4.763 -0.879 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.292 5.107 0.687 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.719 -0.104 -0.879 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.189 3.311 1.821 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.724 -0.729 0.446 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.943 0.953 1.761 1.00 0.00 H new ATOM 147 N ALA A 9 3.338 0.917 -5.009 1.00 0.00 N ATOM 148 CA ALA A 9 4.244 0.528 -6.129 1.00 0.00 C ATOM 149 C ALA A 9 4.810 1.672 -7.039 1.00 0.00 C ATOM 150 O ALA A 9 5.904 1.506 -7.585 1.00 0.00 O ATOM 151 CB ALA A 9 3.500 -0.514 -6.987 1.00 0.00 C ATOM 0 H ALA A 9 2.454 0.409 -5.002 1.00 0.00 H new ATOM 0 HA ALA A 9 5.144 0.140 -5.652 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.135 -0.822 -7.818 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.257 -1.383 -6.375 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.581 -0.076 -7.376 1.00 0.00 H new ATOM 157 N SER A 10 4.108 2.819 -7.169 1.00 0.00 N ATOM 158 CA SER A 10 4.692 4.073 -7.705 1.00 0.00 C ATOM 159 C SER A 10 5.392 4.906 -6.572 1.00 0.00 C ATOM 160 O SER A 10 5.135 4.776 -5.370 1.00 0.00 O ATOM 161 CB SER A 10 3.585 4.814 -8.492 1.00 0.00 C ATOM 162 OG SER A 10 4.118 5.914 -9.222 1.00 0.00 O ATOM 0 H SER A 10 3.126 2.904 -6.908 1.00 0.00 H new ATOM 0 HA SER A 10 5.502 3.873 -8.406 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.098 4.121 -9.178 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.820 5.169 -7.801 1.00 0.00 H new ATOM 0 HG SER A 10 3.397 6.362 -9.711 1.00 0.00 H new ATOM 168 N LEU A 11 6.349 5.727 -7.019 1.00 0.00 N ATOM 169 CA LEU A 11 7.644 6.012 -6.342 1.00 0.00 C ATOM 170 C LEU A 11 8.218 5.208 -5.120 1.00 0.00 C ATOM 171 O LEU A 11 8.950 4.247 -5.379 1.00 0.00 O ATOM 172 CB LEU A 11 8.058 7.515 -6.451 1.00 0.00 C ATOM 173 CG LEU A 11 8.886 7.938 -7.710 1.00 0.00 C ATOM 174 CD1 LEU A 11 10.167 7.094 -7.928 1.00 0.00 C ATOM 175 CD2 LEU A 11 8.046 7.987 -9.005 1.00 0.00 C ATOM 0 H LEU A 11 6.250 6.237 -7.897 1.00 0.00 H new ATOM 0 HA LEU A 11 8.246 5.362 -6.978 1.00 0.00 H new ATOM 0 HB2 LEU A 11 7.151 8.118 -6.425 1.00 0.00 H new ATOM 0 HB3 LEU A 11 8.637 7.771 -5.564 1.00 0.00 H new ATOM 0 HG LEU A 11 9.206 8.955 -7.483 1.00 0.00 H new ATOM 0 HD11 LEU A 11 10.687 7.446 -8.819 1.00 0.00 H new ATOM 0 HD12 LEU A 11 10.821 7.195 -7.062 1.00 0.00 H new ATOM 0 HD13 LEU A 11 9.895 6.046 -8.057 1.00 0.00 H new ATOM 0 HD21 LEU A 11 8.680 8.287 -9.839 1.00 0.00 H new ATOM 0 HD22 LEU A 11 7.627 7.001 -9.204 1.00 0.00 H new ATOM 0 HD23 LEU A 11 7.237 8.708 -8.887 1.00 0.00 H new ATOM 187 N TRP A 12 8.003 5.568 -3.827 1.00 0.00 N ATOM 188 CA TRP A 12 8.728 4.899 -2.688 1.00 0.00 C ATOM 189 C TRP A 12 8.225 3.432 -2.499 1.00 0.00 C ATOM 190 O TRP A 12 7.030 3.207 -2.293 1.00 0.00 O ATOM 191 CB TRP A 12 8.638 5.717 -1.362 1.00 0.00 C ATOM 192 CG TRP A 12 9.809 5.553 -0.362 1.00 0.00 C ATOM 193 CD1 TRP A 12 9.789 4.784 0.823 1.00 0.00 C ATOM 194 CD2 TRP A 12 11.009 6.256 -0.305 1.00 0.00 C ATOM 195 NE1 TRP A 12 10.935 4.983 1.615 1.00 0.00 N ATOM 196 CE2 TRP A 12 11.675 5.906 0.901 1.00 0.00 C ATOM 197 CE3 TRP A 12 11.559 7.244 -1.159 1.00 0.00 C ATOM 198 CZ2 TRP A 12 12.880 6.554 1.266 1.00 0.00 C ATOM 199 CZ3 TRP A 12 12.755 7.861 -0.786 1.00 0.00 C ATOM 200 CH2 TRP A 12 13.403 7.524 0.409 1.00 0.00 C ATOM 0 H TRP A 12 7.352 6.299 -3.540 1.00 0.00 H new ATOM 0 HA TRP A 12 9.785 4.863 -2.952 1.00 0.00 H new ATOM 0 HB2 TRP A 12 8.555 6.773 -1.619 1.00 0.00 H new ATOM 0 HB3 TRP A 12 7.715 5.440 -0.853 1.00 0.00 H new ATOM 0 HD1 TRP A 12 8.983 4.117 1.091 1.00 0.00 H new ATOM 0 HE1 TRP A 12 11.166 4.547 2.508 1.00 0.00 H new ATOM 0 HE3 TRP A 12 11.063 7.514 -2.080 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 13.384 6.303 2.188 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 13.188 8.612 -1.431 1.00 0.00 H new ATOM 0 HH2 TRP A 12 14.324 8.023 0.672 1.00 0.00 H new ATOM 211 N ASN A 13 9.137 2.450 -2.635 1.00 0.00 N ATOM 212 CA ASN A 13 8.801 1.001 -2.554 1.00 0.00 C ATOM 213 C ASN A 13 10.106 0.204 -2.347 1.00 0.00 C ATOM 214 O ASN A 13 10.951 0.142 -3.269 1.00 0.00 O ATOM 215 CB ASN A 13 7.915 0.423 -3.703 1.00 0.00 C ATOM 216 CG ASN A 13 8.364 0.645 -5.164 1.00 0.00 C ATOM 217 OD1 ASN A 13 8.088 1.686 -5.753 1.00 0.00 O ATOM 218 ND2 ASN A 13 8.831 -0.389 -5.845 1.00 0.00 N ATOM 219 OXT ASN A 13 10.274 -0.393 -1.260 1.00 0.00 O ATOM 0 H ASN A 13 10.127 2.630 -2.804 1.00 0.00 H new ATOM 0 HA ASN A 13 8.140 0.888 -1.694 1.00 0.00 H new ATOM 0 HB2 ASN A 13 7.825 -0.652 -3.544 1.00 0.00 H new ATOM 0 HB3 ASN A 13 6.916 0.846 -3.596 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.960 -0.319 -6.854 1.00 0.00 H new ATOM 0 HD22 ASN A 13 9.062 -1.256 -5.361 1.00 0.00 H new TER 226 ASN A 13