USER MOD reduce.3.24.130724 H: found=0, std=0, add=131, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 132 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 4 SER OG : rot 180:sc= -0.267 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00462) USER MOD Single : A 12 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0203) USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 5.910 1.488 1.600 1.00 25.00 N ATOM 30 CA LEU A 3 5.885 1.471 3.051 1.00 25.00 C ATOM 31 C LEU A 3 6.404 0.125 3.447 1.00 25.00 C ATOM 32 O LEU A 3 7.176 0.013 4.380 1.00 25.00 O ATOM 33 CB LEU A 3 4.459 1.644 3.598 1.00 25.00 C ATOM 34 CG LEU A 3 4.302 1.543 5.136 1.00 25.00 C ATOM 35 CD1 LEU A 3 5.156 2.585 5.872 1.00 25.00 C ATOM 36 CD2 LEU A 3 2.833 1.732 5.505 1.00 25.00 C ATOM 0 HA LEU A 3 6.481 2.291 3.452 1.00 25.00 H new ATOM 0 HB2 LEU A 3 4.084 2.616 3.278 1.00 25.00 H new ATOM 0 HB3 LEU A 3 3.821 0.889 3.138 1.00 25.00 H new ATOM 0 HG LEU A 3 4.648 0.557 5.445 1.00 25.00 H new ATOM 0 HD11 LEU A 3 5.015 2.477 6.947 1.00 25.00 H new ATOM 0 HD12 LEU A 3 6.207 2.433 5.627 1.00 25.00 H new ATOM 0 HD13 LEU A 3 4.853 3.586 5.565 1.00 25.00 H new ATOM 0 HD21 LEU A 3 2.718 1.662 6.587 1.00 25.00 H new ATOM 0 HD22 LEU A 3 2.496 2.712 5.167 1.00 25.00 H new ATOM 0 HD23 LEU A 3 2.235 0.957 5.025 1.00 25.00 H new ATOM 48 N SER A 4 5.988 -0.902 2.719 1.00 25.00 N ATOM 49 CA SER A 4 6.357 -2.281 3.037 1.00 25.00 C ATOM 50 C SER A 4 7.873 -2.466 3.084 1.00 25.00 C ATOM 51 O SER A 4 8.393 -3.224 3.908 1.00 25.00 O ATOM 52 CB SER A 4 5.751 -3.232 2.002 1.00 25.00 C ATOM 53 OG SER A 4 5.746 -4.570 2.478 1.00 25.00 O ATOM 0 H SER A 4 5.390 -0.808 1.898 1.00 25.00 H new ATOM 0 HA SER A 4 5.962 -2.511 4.027 1.00 25.00 H new ATOM 0 HB2 SER A 4 4.732 -2.921 1.771 1.00 25.00 H new ATOM 0 HB3 SER A 4 6.320 -3.175 1.074 1.00 25.00 H new ATOM 0 HG SER A 4 5.353 -5.157 1.799 1.00 25.00 H new ATOM 59 N SER A 5 8.591 -1.738 2.242 1.00 25.00 N ATOM 60 CA SER A 5 10.050 -1.810 2.219 1.00 25.00 C ATOM 61 C SER A 5 10.654 -1.265 3.520 1.00 25.00 C ATOM 62 O SER A 5 11.543 -1.882 4.116 1.00 25.00 O ATOM 63 CB SER A 5 10.582 -1.023 1.022 1.00 25.00 C ATOM 64 OG SER A 5 10.065 -1.554 -0.188 1.00 25.00 O ATOM 0 H SER A 5 8.190 -1.090 1.564 1.00 25.00 H new ATOM 0 HA SER A 5 10.342 -2.856 2.128 1.00 25.00 H new ATOM 0 HB2 SER A 5 10.302 0.026 1.115 1.00 25.00 H new ATOM 0 HB3 SER A 5 11.671 -1.062 1.008 1.00 25.00 H new ATOM 0 HG SER A 5 10.413 -1.039 -0.946 1.00 25.00 H new ATOM 70 N LEU A 6 10.150 -0.129 3.984 1.00 25.00 N ATOM 71 CA LEU A 6 10.613 0.467 5.237 1.00 25.00 C ATOM 72 C LEU A 6 10.125 -0.367 6.418 1.00 25.00 C ATOM 73 O LEU A 6 10.843 -0.583 7.393 1.00 25.00 O ATOM 74 CB LEU A 6 10.054 1.892 5.353 1.00 25.00 C ATOM 75 CG LEU A 6 10.382 2.647 6.650 1.00 25.00 C ATOM 76 CD1 LEU A 6 11.892 2.853 6.833 1.00 25.00 C ATOM 77 CD2 LEU A 6 9.669 3.994 6.642 1.00 25.00 C ATOM 0 H LEU A 6 9.418 0.402 3.512 1.00 25.00 H new ATOM 0 HA LEU A 6 11.703 0.495 5.245 1.00 25.00 H new ATOM 0 HB2 LEU A 6 10.429 2.476 4.513 1.00 25.00 H new ATOM 0 HB3 LEU A 6 8.970 1.844 5.250 1.00 25.00 H new ATOM 0 HG LEU A 6 10.035 2.043 7.488 1.00 25.00 H new ATOM 0 HD11 LEU A 6 12.076 3.391 7.763 1.00 25.00 H new ATOM 0 HD12 LEU A 6 12.390 1.884 6.870 1.00 25.00 H new ATOM 0 HD13 LEU A 6 12.284 3.431 5.996 1.00 25.00 H new ATOM 0 HD21 LEU A 6 9.899 4.533 7.561 1.00 25.00 H new ATOM 0 HD22 LEU A 6 10.004 4.578 5.785 1.00 25.00 H new ATOM 0 HD23 LEU A 6 8.593 3.836 6.574 1.00 25.00 H new ATOM 89 N TRP A 7 8.900 -0.842 6.303 1.00 25.00 N ATOM 90 CA TRP A 7 8.241 -1.610 7.344 1.00 25.00 C ATOM 91 C TRP A 7 9.020 -2.873 7.669 1.00 25.00 C ATOM 92 O TRP A 7 9.274 -3.175 8.826 1.00 25.00 O ATOM 93 CB TRP A 7 6.829 -1.967 6.874 1.00 25.00 C ATOM 94 CG TRP A 7 5.955 -2.482 7.944 1.00 25.00 C ATOM 95 CD1 TRP A 7 5.004 -1.799 8.612 1.00 25.00 C ATOM 96 CD2 TRP A 7 5.922 -3.816 8.480 1.00 25.00 C ATOM 97 NE1 TRP A 7 4.375 -2.581 9.530 1.00 25.00 N ATOM 98 CE2 TRP A 7 4.922 -3.836 9.492 1.00 25.00 C ATOM 99 CE3 TRP A 7 6.640 -4.997 8.213 1.00 25.00 C ATOM 100 CZ2 TRP A 7 4.636 -4.996 10.240 1.00 25.00 C ATOM 101 CZ3 TRP A 7 6.359 -6.154 8.960 1.00 25.00 C ATOM 102 CH2 TRP A 7 5.363 -6.144 9.961 1.00 25.00 C ATOM 0 H TRP A 7 8.325 -0.704 5.472 1.00 25.00 H new ATOM 0 HA TRP A 7 8.192 -1.009 8.252 1.00 25.00 H new ATOM 0 HB2 TRP A 7 6.368 -1.082 6.436 1.00 25.00 H new ATOM 0 HB3 TRP A 7 6.898 -2.714 6.084 1.00 25.00 H new ATOM 0 HD1 TRP A 7 4.770 -0.759 8.439 1.00 25.00 H new ATOM 0 HE1 TRP A 7 3.619 -2.282 10.146 1.00 25.00 H new ATOM 0 HE3 TRP A 7 7.398 -5.014 7.443 1.00 25.00 H new ATOM 0 HZ2 TRP A 7 3.875 -4.991 11.006 1.00 25.00 H new ATOM 0 HZ3 TRP A 7 6.911 -7.062 8.766 1.00 25.00 H new ATOM 0 HH2 TRP A 7 5.164 -7.047 10.520 1.00 25.00 H new ATOM 113 N LYS A 8 9.425 -3.619 6.655 1.00 25.00 N ATOM 114 CA LYS A 8 10.151 -4.868 6.897 1.00 25.00 C ATOM 115 C LYS A 8 11.564 -4.584 7.394 1.00 25.00 C ATOM 116 O LYS A 8 12.128 -5.373 8.150 1.00 25.00 O ATOM 117 CB LYS A 8 10.170 -5.721 5.632 1.00 25.00 C ATOM 118 CG LYS A 8 8.776 -6.233 5.250 1.00 25.00 C ATOM 119 CD LYS A 8 8.808 -6.938 3.900 1.00 25.00 C ATOM 120 CE LYS A 8 7.402 -7.329 3.461 1.00 25.00 C ATOM 121 NZ LYS A 8 7.379 -7.828 2.040 1.00 25.00 N ATOM 0 H LYS A 8 9.271 -3.393 5.672 1.00 25.00 H new ATOM 0 HA LYS A 8 9.634 -5.428 7.676 1.00 25.00 H new ATOM 0 HB2 LYS A 8 10.577 -5.135 4.808 1.00 25.00 H new ATOM 0 HB3 LYS A 8 10.838 -6.570 5.780 1.00 25.00 H new ATOM 0 HG2 LYS A 8 8.414 -6.920 6.015 1.00 25.00 H new ATOM 0 HG3 LYS A 8 8.075 -5.399 5.213 1.00 25.00 H new ATOM 0 HD2 LYS A 8 9.258 -6.284 3.153 1.00 25.00 H new ATOM 0 HD3 LYS A 8 9.435 -7.828 3.964 1.00 25.00 H new ATOM 0 HE2 LYS A 8 7.016 -8.103 4.124 1.00 25.00 H new ATOM 0 HE3 LYS A 8 6.739 -6.469 3.555 1.00 25.00 H new ATOM 0 HZ1 LYS A 8 6.406 -8.084 1.778 1.00 25.00 H new ATOM 0 HZ2 LYS A 8 7.724 -7.081 1.404 1.00 25.00 H new ATOM 0 HZ3 LYS A 8 7.992 -8.664 1.956 1.00 25.00 H new ATOM 135 N LYS A 9 12.108 -3.428 7.035 1.00 25.00 N ATOM 136 CA LYS A 9 13.422 -3.019 7.541 1.00 25.00 C ATOM 137 C LYS A 9 13.342 -2.766 9.047 1.00 25.00 C ATOM 138 O LYS A 9 14.161 -3.279 9.804 1.00 25.00 O ATOM 139 CB LYS A 9 13.912 -1.763 6.807 1.00 25.00 C ATOM 140 CG LYS A 9 15.338 -1.354 7.155 1.00 25.00 C ATOM 141 CD LYS A 9 15.726 -0.079 6.412 1.00 25.00 C ATOM 142 CE LYS A 9 17.171 0.314 6.715 1.00 25.00 C ATOM 143 NZ LYS A 9 17.559 1.584 6.000 1.00 25.00 N ATOM 0 H LYS A 9 11.669 -2.760 6.402 1.00 25.00 H new ATOM 0 HA LYS A 9 14.138 -3.820 7.357 1.00 25.00 H new ATOM 0 HB2 LYS A 9 13.847 -1.935 5.733 1.00 25.00 H new ATOM 0 HB3 LYS A 9 13.242 -0.935 7.039 1.00 25.00 H new ATOM 0 HG2 LYS A 9 15.425 -1.196 8.230 1.00 25.00 H new ATOM 0 HG3 LYS A 9 16.027 -2.158 6.894 1.00 25.00 H new ATOM 0 HD2 LYS A 9 15.603 -0.228 5.339 1.00 25.00 H new ATOM 0 HD3 LYS A 9 15.057 0.732 6.700 1.00 25.00 H new ATOM 0 HE2 LYS A 9 17.295 0.448 7.790 1.00 25.00 H new ATOM 0 HE3 LYS A 9 17.839 -0.493 6.415 1.00 25.00 H new ATOM 0 HZ1 LYS A 9 18.545 1.823 6.227 1.00 25.00 H new ATOM 0 HZ2 LYS A 9 17.463 1.448 4.973 1.00 25.00 H new ATOM 0 HZ3 LYS A 9 16.936 2.359 6.306 1.00 25.00 H new ATOM 157 N LEU A 10 12.343 -2.016 9.493 1.00 25.00 N ATOM 158 CA LEU A 10 12.179 -1.749 10.929 1.00 25.00 C ATOM 159 C LEU A 10 11.697 -3.000 11.669 1.00 25.00 C ATOM 160 O LEU A 10 11.973 -3.171 12.853 1.00 25.00 O ATOM 161 CB LEU A 10 11.282 -0.520 11.187 1.00 25.00 C ATOM 162 CG LEU A 10 9.817 -0.488 10.712 1.00 25.00 C ATOM 163 CD1 LEU A 10 8.861 -1.190 11.673 1.00 25.00 C ATOM 164 CD2 LEU A 10 9.378 0.965 10.541 1.00 25.00 C ATOM 0 H LEU A 10 11.638 -1.583 8.896 1.00 25.00 H new ATOM 0 HA LEU A 10 13.158 -1.497 11.337 1.00 25.00 H new ATOM 0 HB2 LEU A 10 11.271 -0.354 12.264 1.00 25.00 H new ATOM 0 HB3 LEU A 10 11.781 0.338 10.738 1.00 25.00 H new ATOM 0 HG LEU A 10 9.774 -1.027 9.766 1.00 25.00 H new ATOM 0 HD11 LEU A 10 7.845 -1.133 11.282 1.00 25.00 H new ATOM 0 HD12 LEU A 10 9.152 -2.235 11.776 1.00 25.00 H new ATOM 0 HD13 LEU A 10 8.903 -0.704 12.648 1.00 25.00 H new ATOM 0 HD21 LEU A 10 8.342 0.995 10.205 1.00 25.00 H new ATOM 0 HD22 LEU A 10 9.465 1.486 11.494 1.00 25.00 H new ATOM 0 HD23 LEU A 10 10.013 1.452 9.802 1.00 25.00 H new ATOM 176 N LYS A 11 11.033 -3.908 10.957 1.00 25.00 N ATOM 177 CA LYS A 11 10.595 -5.184 11.540 1.00 25.00 C ATOM 178 C LYS A 11 11.763 -5.989 12.089 1.00 25.00 C ATOM 179 O LYS A 11 11.570 -6.842 12.933 1.00 25.00 O ATOM 180 CB LYS A 11 9.774 -6.026 10.550 1.00 25.00 C ATOM 181 CG LYS A 11 8.876 -7.073 11.242 1.00 25.00 C ATOM 182 CD LYS A 11 9.447 -8.491 11.206 1.00 25.00 C ATOM 183 CE LYS A 11 9.043 -9.274 12.466 1.00 25.00 C ATOM 184 NZ LYS A 11 7.551 -9.391 12.637 1.00 25.00 N ATOM 0 H LYS A 11 10.784 -3.788 9.975 1.00 25.00 H new ATOM 0 HA LYS A 11 9.942 -4.928 12.374 1.00 25.00 H new ATOM 0 HB2 LYS A 11 9.152 -5.364 9.948 1.00 25.00 H new ATOM 0 HB3 LYS A 11 10.453 -6.535 9.865 1.00 25.00 H new ATOM 0 HG2 LYS A 11 8.723 -6.778 12.280 1.00 25.00 H new ATOM 0 HG3 LYS A 11 7.897 -7.073 10.763 1.00 25.00 H new ATOM 0 HD2 LYS A 11 9.087 -9.011 10.318 1.00 25.00 H new ATOM 0 HD3 LYS A 11 10.534 -8.449 11.131 1.00 25.00 H new ATOM 0 HE2 LYS A 11 9.477 -10.273 12.420 1.00 25.00 H new ATOM 0 HE3 LYS A 11 9.466 -8.783 13.343 1.00 25.00 H new ATOM 0 HZ1 LYS A 11 7.342 -9.971 13.474 1.00 25.00 H new ATOM 0 HZ2 LYS A 11 7.140 -8.444 12.761 1.00 25.00 H new ATOM 0 HZ3 LYS A 11 7.139 -9.839 11.794 1.00 25.00 H new ATOM 198 N LYS A 12 12.978 -5.726 11.633 1.00 25.00 N ATOM 199 CA LYS A 12 14.145 -6.413 12.194 1.00 25.00 C ATOM 200 C LYS A 12 14.252 -6.202 13.702 1.00 25.00 C ATOM 201 O LYS A 12 14.658 -7.108 14.412 1.00 25.00 O ATOM 202 CB LYS A 12 15.438 -5.941 11.518 1.00 25.00 C ATOM 203 CG LYS A 12 15.567 -6.329 10.028 1.00 25.00 C ATOM 204 CD LYS A 12 15.669 -7.855 9.785 1.00 25.00 C ATOM 205 CE LYS A 12 16.940 -8.486 10.387 1.00 25.00 C ATOM 206 NZ LYS A 12 18.205 -7.932 9.782 1.00 25.00 N ATOM 0 H LYS A 12 13.186 -5.057 10.892 1.00 25.00 H new ATOM 0 HA LYS A 12 14.009 -7.477 12.003 1.00 25.00 H new ATOM 0 HB2 LYS A 12 15.501 -4.856 11.604 1.00 25.00 H new ATOM 0 HB3 LYS A 12 16.288 -6.354 12.062 1.00 25.00 H new ATOM 0 HG2 LYS A 12 14.705 -5.941 9.485 1.00 25.00 H new ATOM 0 HG3 LYS A 12 16.450 -5.845 9.611 1.00 25.00 H new ATOM 0 HD2 LYS A 12 14.793 -8.343 10.212 1.00 25.00 H new ATOM 0 HD3 LYS A 12 15.650 -8.047 8.712 1.00 25.00 H new ATOM 0 HE2 LYS A 12 16.951 -8.315 11.463 1.00 25.00 H new ATOM 0 HE3 LYS A 12 16.912 -9.565 10.236 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 19.025 -8.448 10.159 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 18.172 -8.042 8.748 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 18.291 -6.923 10.020 1.00 25.00 H new ATOM 220 N ILE A 13 13.871 -5.027 14.181 1.00 25.00 N ATOM 221 CA ILE A 13 13.885 -4.735 15.615 1.00 25.00 C ATOM 222 C ILE A 13 12.712 -5.457 16.289 1.00 25.00 C ATOM 223 O ILE A 13 12.831 -5.969 17.382 1.00 25.00 O ATOM 224 CB ILE A 13 13.765 -3.195 15.870 1.00 25.00 C ATOM 225 CG1 ILE A 13 14.866 -2.419 15.103 1.00 25.00 C ATOM 226 CG2 ILE A 13 13.826 -2.878 17.381 1.00 25.00 C ATOM 227 CD1 ILE A 13 16.333 -2.782 15.474 1.00 25.00 C ATOM 0 H ILE A 13 13.547 -4.255 13.599 1.00 25.00 H new ATOM 0 HA ILE A 13 14.829 -5.083 16.034 1.00 25.00 H new ATOM 0 HB ILE A 13 12.795 -2.869 15.494 1.00 25.00 H new ATOM 0 HG12 ILE A 13 14.728 -2.590 14.035 1.00 25.00 H new ATOM 0 HG13 ILE A 13 14.720 -1.353 15.276 1.00 25.00 H new ATOM 0 HG21 ILE A 13 13.740 -1.802 17.531 1.00 25.00 H new ATOM 0 HG22 ILE A 13 13.005 -3.382 17.892 1.00 25.00 H new ATOM 0 HG23 ILE A 13 14.775 -3.227 17.788 1.00 25.00 H new ATOM 0 HD11 ILE A 13 17.019 -2.180 14.878 1.00 25.00 H new ATOM 0 HD12 ILE A 13 16.501 -2.582 16.532 1.00 25.00 H new ATOM 0 HD13 ILE A 13 16.509 -3.839 15.272 1.00 25.00 H new ATOM 239 N ILE A 14 11.584 -5.507 15.593 1.00 25.00 N ATOM 240 CA ILE A 14 10.359 -6.157 16.101 1.00 25.00 C ATOM 241 C ILE A 14 10.594 -7.666 16.254 1.00 25.00 C ATOM 242 O ILE A 14 10.002 -8.331 17.092 1.00 25.00 O ATOM 243 CB ILE A 14 9.173 -5.907 15.103 1.00 25.00 C ATOM 244 CG1 ILE A 14 8.926 -4.391 14.969 1.00 25.00 C ATOM 245 CG2 ILE A 14 7.872 -6.635 15.548 1.00 25.00 C ATOM 246 CD1 ILE A 14 7.779 -3.997 14.005 1.00 25.00 C ATOM 0 H ILE A 14 11.481 -5.103 14.662 1.00 25.00 H new ATOM 0 HA ILE A 14 10.108 -5.733 17.073 1.00 25.00 H new ATOM 0 HB ILE A 14 9.453 -6.320 14.134 1.00 25.00 H new ATOM 0 HG12 ILE A 14 8.706 -3.985 15.956 1.00 25.00 H new ATOM 0 HG13 ILE A 14 9.846 -3.917 14.628 1.00 25.00 H new ATOM 0 HG21 ILE A 14 7.078 -6.434 14.828 1.00 25.00 H new ATOM 0 HG22 ILE A 14 8.054 -7.709 15.597 1.00 25.00 H new ATOM 0 HG23 ILE A 14 7.571 -6.273 16.531 1.00 25.00 H new ATOM 0 HD11 ILE A 14 7.683 -2.912 13.978 1.00 25.00 H new ATOM 0 HD12 ILE A 14 8.002 -4.366 13.004 1.00 25.00 H new ATOM 0 HD13 ILE A 14 6.844 -4.436 14.354 1.00 25.00 H new ATOM 258 N ALA A 15 11.462 -8.192 15.407 1.00 25.00 N ATOM 259 CA ALA A 15 11.796 -9.613 15.405 1.00 25.00 C ATOM 260 C ALA A 15 12.650 -10.014 16.618 1.00 25.00 C ATOM 261 O ALA A 15 12.846 -11.210 16.871 1.00 25.00 O ATOM 262 CB ALA A 15 12.538 -9.965 14.105 1.00 25.00 C ATOM 0 H ALA A 15 11.957 -7.649 14.700 1.00 25.00 H new ATOM 0 HA ALA A 15 10.862 -10.171 15.468 1.00 25.00 H new ATOM 0 HB1 ALA A 15 12.787 -11.026 14.104 1.00 25.00 H new ATOM 0 HB2 ALA A 15 11.900 -9.741 13.250 1.00 25.00 H new ATOM 0 HB3 ALA A 15 13.454 -9.377 14.038 1.00 25.00 H new