USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 241 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+ -117:sc= 0 (180deg=-0.0857) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 55:sc= 1.14 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.632 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0256 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -5.18 K(o=-5.2,f=-14!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -53:sc= 0.45 USER MOD Single : A 26 THR OG1 : rot 173:sc= -1.28 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 13.376 -10.187 -2.211 1.00 0.00 N ATOM 2 CA LYS A 1 12.900 -8.830 -2.611 1.00 0.00 C ATOM 3 C LYS A 1 11.388 -8.700 -2.355 1.00 0.00 C ATOM 4 O LYS A 1 10.599 -8.851 -3.267 1.00 0.00 O ATOM 5 CB LYS A 1 13.205 -8.730 -4.106 1.00 0.00 C ATOM 6 CG LYS A 1 14.677 -8.355 -4.303 1.00 0.00 C ATOM 7 CD LYS A 1 15.220 -9.050 -5.554 1.00 0.00 C ATOM 8 CE LYS A 1 16.747 -8.967 -5.562 1.00 0.00 C ATOM 9 NZ LYS A 1 17.161 -9.597 -6.847 1.00 0.00 N ATOM 0 H1 LYS A 1 14.062 -10.099 -1.434 1.00 0.00 H new ATOM 0 H2 LYS A 1 12.567 -10.760 -1.895 1.00 0.00 H new ATOM 0 H3 LYS A 1 13.831 -10.649 -3.024 1.00 0.00 H new ATOM 0 HA LYS A 1 13.385 -8.036 -2.043 1.00 0.00 H new ATOM 0 HB2 LYS A 1 12.992 -9.680 -4.596 1.00 0.00 H new ATOM 0 HB3 LYS A 1 12.563 -7.981 -4.570 1.00 0.00 H new ATOM 0 HG2 LYS A 1 14.777 -7.274 -4.402 1.00 0.00 H new ATOM 0 HG3 LYS A 1 15.258 -8.650 -3.429 1.00 0.00 H new ATOM 0 HD2 LYS A 1 14.902 -10.092 -5.571 1.00 0.00 H new ATOM 0 HD3 LYS A 1 14.815 -8.579 -6.449 1.00 0.00 H new ATOM 0 HE2 LYS A 1 17.086 -7.933 -5.502 1.00 0.00 H new ATOM 0 HE3 LYS A 1 17.175 -9.493 -4.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 18.198 -9.578 -6.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 16.830 -10.583 -6.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 16.744 -9.071 -7.642 1.00 0.00 H new ATOM 25 N PRO A 2 11.026 -8.425 -1.119 1.00 0.00 N ATOM 26 CA PRO A 2 9.589 -8.279 -0.772 1.00 0.00 C ATOM 27 C PRO A 2 9.031 -6.968 -1.334 1.00 0.00 C ATOM 28 O PRO A 2 9.770 -6.110 -1.780 1.00 0.00 O ATOM 29 CB PRO A 2 9.585 -8.260 0.754 1.00 0.00 C ATOM 30 CG PRO A 2 10.948 -7.781 1.140 1.00 0.00 C ATOM 31 CD PRO A 2 11.894 -8.223 0.055 1.00 0.00 C ATOM 0 HA PRO A 2 8.969 -9.075 -1.185 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.810 -7.596 1.138 1.00 0.00 H new ATOM 0 HB3 PRO A 2 9.386 -9.252 1.160 1.00 0.00 H new ATOM 0 HG2 PRO A 2 10.960 -6.696 1.244 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.244 -8.197 2.103 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.658 -7.470 -0.139 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.414 -9.141 0.329 1.00 0.00 H new ATOM 39 N TYR A 3 7.731 -6.812 -1.317 1.00 0.00 N ATOM 40 CA TYR A 3 7.113 -5.562 -1.848 1.00 0.00 C ATOM 41 C TYR A 3 7.554 -4.363 -1.003 1.00 0.00 C ATOM 42 O TYR A 3 8.318 -4.515 -0.069 1.00 0.00 O ATOM 43 CB TYR A 3 5.607 -5.802 -1.739 1.00 0.00 C ATOM 44 CG TYR A 3 4.853 -5.133 -2.866 1.00 0.00 C ATOM 45 CD1 TYR A 3 5.331 -5.158 -4.186 1.00 0.00 C ATOM 46 CD2 TYR A 3 3.648 -4.498 -2.578 1.00 0.00 C ATOM 47 CE1 TYR A 3 4.598 -4.546 -5.208 1.00 0.00 C ATOM 48 CE2 TYR A 3 2.918 -3.886 -3.596 1.00 0.00 C ATOM 49 CZ TYR A 3 3.389 -3.909 -4.912 1.00 0.00 C ATOM 50 OH TYR A 3 2.663 -3.303 -5.918 1.00 0.00 O ATOM 0 H TYR A 3 7.070 -7.500 -0.957 1.00 0.00 H new ATOM 0 HA TYR A 3 7.409 -5.340 -2.873 1.00 0.00 H new ATOM 0 HB2 TYR A 3 5.407 -6.873 -1.752 1.00 0.00 H new ATOM 0 HB3 TYR A 3 5.246 -5.422 -0.783 1.00 0.00 H new ATOM 0 HD1 TYR A 3 6.265 -5.650 -4.412 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.278 -4.479 -1.564 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.965 -4.565 -6.224 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.985 -3.392 -3.367 1.00 0.00 H new ATOM 0 HH TYR A 3 2.487 -3.952 -6.631 1.00 0.00 H new ATOM 60 N THR A 4 7.095 -3.170 -1.321 1.00 0.00 N ATOM 61 CA THR A 4 7.518 -1.973 -0.518 1.00 0.00 C ATOM 62 C THR A 4 6.734 -0.714 -0.907 1.00 0.00 C ATOM 63 O THR A 4 6.271 0.013 -0.051 1.00 0.00 O ATOM 64 CB THR A 4 9.024 -1.762 -0.811 1.00 0.00 C ATOM 65 OG1 THR A 4 9.451 -2.596 -1.884 1.00 0.00 O ATOM 66 CG2 THR A 4 9.847 -2.086 0.438 1.00 0.00 C ATOM 0 H THR A 4 6.455 -2.976 -2.091 1.00 0.00 H new ATOM 0 HA THR A 4 7.324 -2.147 0.540 1.00 0.00 H new ATOM 0 HB THR A 4 9.175 -0.720 -1.092 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.404 -2.447 -2.055 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.905 -1.936 0.225 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.544 -1.430 1.254 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.679 -3.124 0.726 1.00 0.00 H new ATOM 74 N ALA A 5 6.607 -0.434 -2.184 1.00 0.00 N ATOM 75 CA ALA A 5 5.888 0.812 -2.632 1.00 0.00 C ATOM 76 C ALA A 5 6.658 2.044 -2.151 1.00 0.00 C ATOM 77 O ALA A 5 7.040 2.128 -1.000 1.00 0.00 O ATOM 78 CB ALA A 5 4.491 0.798 -1.984 1.00 0.00 C ATOM 0 H ALA A 5 6.970 -1.014 -2.940 1.00 0.00 H new ATOM 0 HA ALA A 5 5.811 0.845 -3.719 1.00 0.00 H new ATOM 0 HB1 ALA A 5 3.940 1.688 -2.287 1.00 0.00 H new ATOM 0 HB2 ALA A 5 3.949 -0.091 -2.307 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.593 0.787 -0.899 1.00 0.00 H new ATOM 84 N ARG A 6 6.884 3.000 -3.015 1.00 0.00 N ATOM 85 CA ARG A 6 7.615 4.228 -2.593 1.00 0.00 C ATOM 86 C ARG A 6 6.710 5.060 -1.675 1.00 0.00 C ATOM 87 O ARG A 6 6.289 6.146 -2.021 1.00 0.00 O ATOM 88 CB ARG A 6 7.943 4.979 -3.893 1.00 0.00 C ATOM 89 CG ARG A 6 6.655 5.388 -4.622 1.00 0.00 C ATOM 90 CD ARG A 6 6.898 5.373 -6.134 1.00 0.00 C ATOM 91 NE ARG A 6 6.414 4.041 -6.601 1.00 0.00 N ATOM 92 CZ ARG A 6 6.240 3.783 -7.883 1.00 0.00 C ATOM 93 NH1 ARG A 6 6.484 4.685 -8.807 1.00 0.00 N ATOM 94 NH2 ARG A 6 5.817 2.602 -8.243 1.00 0.00 N ATOM 0 H ARG A 6 6.594 2.982 -3.993 1.00 0.00 H new ATOM 0 HA ARG A 6 8.526 4.011 -2.035 1.00 0.00 H new ATOM 0 HB2 ARG A 6 8.536 5.865 -3.667 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.549 4.346 -4.542 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.846 4.703 -4.366 1.00 0.00 H new ATOM 0 HG3 ARG A 6 6.344 6.383 -4.303 1.00 0.00 H new ATOM 0 HD2 ARG A 6 6.358 6.182 -6.627 1.00 0.00 H new ATOM 0 HD3 ARG A 6 7.955 5.509 -6.363 1.00 0.00 H new ATOM 0 HE ARG A 6 6.213 3.314 -5.914 1.00 0.00 H new ATOM 0 HH11 ARG A 6 6.817 5.612 -8.540 1.00 0.00 H new ATOM 0 HH12 ARG A 6 6.341 4.459 -9.791 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.625 1.892 -7.536 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.678 2.389 -9.231 1.00 0.00 H new ATOM 108 N ILE A 7 6.393 4.540 -0.514 1.00 0.00 N ATOM 109 CA ILE A 7 5.493 5.276 0.420 1.00 0.00 C ATOM 110 C ILE A 7 6.156 5.495 1.782 1.00 0.00 C ATOM 111 O ILE A 7 6.039 6.556 2.368 1.00 0.00 O ATOM 112 CB ILE A 7 4.240 4.392 0.550 1.00 0.00 C ATOM 113 CG1 ILE A 7 3.220 5.073 1.474 1.00 0.00 C ATOM 114 CG2 ILE A 7 4.603 3.021 1.123 1.00 0.00 C ATOM 115 CD1 ILE A 7 1.932 4.239 1.536 1.00 0.00 C ATOM 0 H ILE A 7 6.721 3.636 -0.175 1.00 0.00 H new ATOM 0 HA ILE A 7 5.254 6.271 0.045 1.00 0.00 H new ATOM 0 HB ILE A 7 3.809 4.257 -0.442 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.640 5.185 2.474 1.00 0.00 H new ATOM 0 HG13 ILE A 7 2.997 6.075 1.108 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.703 2.412 1.207 1.00 0.00 H new ATOM 0 HG22 ILE A 7 5.315 2.527 0.462 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.050 3.146 2.109 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.213 4.728 2.193 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.508 4.150 0.536 1.00 0.00 H new ATOM 0 HD13 ILE A 7 2.160 3.246 1.923 1.00 0.00 H new ATOM 127 N LYS A 8 6.825 4.501 2.301 1.00 0.00 N ATOM 128 CA LYS A 8 7.464 4.655 3.642 1.00 0.00 C ATOM 129 C LYS A 8 8.578 3.623 3.878 1.00 0.00 C ATOM 130 O LYS A 8 9.076 3.499 4.981 1.00 0.00 O ATOM 131 CB LYS A 8 6.311 4.410 4.619 1.00 0.00 C ATOM 132 CG LYS A 8 6.789 4.622 6.062 1.00 0.00 C ATOM 133 CD LYS A 8 6.945 3.268 6.763 1.00 0.00 C ATOM 134 CE LYS A 8 7.859 3.424 7.983 1.00 0.00 C ATOM 135 NZ LYS A 8 6.938 3.438 9.154 1.00 0.00 N ATOM 0 H LYS A 8 6.957 3.592 1.857 1.00 0.00 H new ATOM 0 HA LYS A 8 7.940 5.630 3.753 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.486 5.087 4.398 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.931 3.395 4.499 1.00 0.00 H new ATOM 0 HG2 LYS A 8 7.740 5.155 6.065 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.075 5.242 6.604 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.970 2.893 7.072 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.364 2.536 6.073 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.571 2.602 8.051 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.440 4.345 7.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.490 3.542 10.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.276 4.235 9.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.404 2.546 9.186 1.00 0.00 H new ATOM 149 N GLY A 9 8.961 2.861 2.876 1.00 0.00 N ATOM 150 CA GLY A 9 10.018 1.825 3.087 1.00 0.00 C ATOM 151 C GLY A 9 9.502 0.828 4.124 1.00 0.00 C ATOM 152 O GLY A 9 10.256 0.262 4.894 1.00 0.00 O ATOM 0 H GLY A 9 8.588 2.914 1.928 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.246 1.317 2.150 1.00 0.00 H new ATOM 0 HA3 GLY A 9 10.943 2.289 3.431 1.00 0.00 H new ATOM 156 N ARG A 10 8.205 0.634 4.159 1.00 0.00 N ATOM 157 CA ARG A 10 7.602 -0.293 5.150 1.00 0.00 C ATOM 158 C ARG A 10 7.662 -1.745 4.651 1.00 0.00 C ATOM 159 O ARG A 10 7.469 -2.669 5.419 1.00 0.00 O ATOM 160 CB ARG A 10 6.139 0.190 5.294 1.00 0.00 C ATOM 161 CG ARG A 10 5.251 -0.921 5.873 1.00 0.00 C ATOM 162 CD ARG A 10 3.917 -0.330 6.335 1.00 0.00 C ATOM 163 NE ARG A 10 3.024 -1.510 6.556 1.00 0.00 N ATOM 164 CZ ARG A 10 1.947 -1.424 7.312 1.00 0.00 C ATOM 165 NH1 ARG A 10 1.599 -0.296 7.888 1.00 0.00 N ATOM 166 NH2 ARG A 10 1.208 -2.484 7.489 1.00 0.00 N ATOM 0 H ARG A 10 7.538 1.086 3.534 1.00 0.00 H new ATOM 0 HA ARG A 10 8.132 -0.284 6.102 1.00 0.00 H new ATOM 0 HB2 ARG A 10 6.103 1.065 5.942 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.756 0.498 4.321 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.077 -1.690 5.120 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.755 -1.403 6.711 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.038 0.250 7.250 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.503 0.343 5.584 1.00 0.00 H new ATOM 0 HE ARG A 10 3.253 -2.400 6.113 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.167 0.541 7.755 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.761 -0.257 8.468 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.466 -3.365 7.045 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.372 -2.432 8.071 1.00 0.00 H new ATOM 180 N THR A 11 7.889 -1.955 3.378 1.00 0.00 N ATOM 181 CA THR A 11 7.910 -3.349 2.832 1.00 0.00 C ATOM 182 C THR A 11 6.498 -3.939 2.965 1.00 0.00 C ATOM 183 O THR A 11 5.783 -3.634 3.902 1.00 0.00 O ATOM 184 CB THR A 11 8.985 -4.131 3.645 1.00 0.00 C ATOM 185 OG1 THR A 11 10.006 -4.567 2.759 1.00 0.00 O ATOM 186 CG2 THR A 11 8.379 -5.353 4.351 1.00 0.00 C ATOM 0 H THR A 11 8.061 -1.220 2.692 1.00 0.00 H new ATOM 0 HA THR A 11 8.174 -3.398 1.776 1.00 0.00 H new ATOM 0 HB THR A 11 9.391 -3.464 4.406 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.688 -5.059 3.262 1.00 0.00 H new ATOM 0 HG21 THR A 11 9.157 -5.874 4.908 1.00 0.00 H new ATOM 0 HG22 THR A 11 7.598 -5.026 5.038 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.951 -6.027 3.609 1.00 0.00 H new ATOM 194 N PHE A 12 6.097 -4.777 2.046 1.00 0.00 N ATOM 195 CA PHE A 12 4.733 -5.365 2.140 1.00 0.00 C ATOM 196 C PHE A 12 4.711 -6.813 1.660 1.00 0.00 C ATOM 197 O PHE A 12 5.241 -7.151 0.619 1.00 0.00 O ATOM 198 CB PHE A 12 3.871 -4.461 1.261 1.00 0.00 C ATOM 199 CG PHE A 12 3.382 -3.322 2.115 1.00 0.00 C ATOM 200 CD1 PHE A 12 4.169 -2.176 2.282 1.00 0.00 C ATOM 201 CD2 PHE A 12 2.152 -3.426 2.756 1.00 0.00 C ATOM 202 CE1 PHE A 12 3.712 -1.127 3.092 1.00 0.00 C ATOM 203 CE2 PHE A 12 1.693 -2.387 3.569 1.00 0.00 C ATOM 204 CZ PHE A 12 2.471 -1.236 3.735 1.00 0.00 C ATOM 0 H PHE A 12 6.650 -5.076 1.243 1.00 0.00 H new ATOM 0 HA PHE A 12 4.369 -5.406 3.167 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.449 -4.085 0.417 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.030 -5.018 0.849 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.126 -2.100 1.788 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.550 -4.313 2.625 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.313 -0.239 3.220 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.739 -2.472 4.069 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.115 -0.430 4.360 1.00 0.00 H new ATOM 214 N SER A 13 4.096 -7.672 2.434 1.00 0.00 N ATOM 215 CA SER A 13 4.020 -9.115 2.062 1.00 0.00 C ATOM 216 C SER A 13 3.315 -9.280 0.716 1.00 0.00 C ATOM 217 O SER A 13 3.658 -10.152 -0.062 1.00 0.00 O ATOM 218 CB SER A 13 3.206 -9.777 3.175 1.00 0.00 C ATOM 219 OG SER A 13 3.070 -11.163 2.896 1.00 0.00 O ATOM 0 H SER A 13 3.640 -7.432 3.314 1.00 0.00 H new ATOM 0 HA SER A 13 5.009 -9.562 1.961 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.700 -9.635 4.136 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.223 -9.311 3.249 1.00 0.00 H new ATOM 0 HG SER A 13 2.550 -11.591 3.608 1.00 0.00 H new ATOM 225 N ASN A 14 2.334 -8.454 0.430 1.00 0.00 N ATOM 226 CA ASN A 14 1.623 -8.586 -0.874 1.00 0.00 C ATOM 227 C ASN A 14 1.012 -7.262 -1.332 1.00 0.00 C ATOM 228 O ASN A 14 0.691 -6.399 -0.537 1.00 0.00 O ATOM 229 CB ASN A 14 0.534 -9.638 -0.641 1.00 0.00 C ATOM 230 CG ASN A 14 -0.409 -9.176 0.473 1.00 0.00 C ATOM 231 OD1 ASN A 14 -0.924 -8.077 0.433 1.00 0.00 O ATOM 232 ND2 ASN A 14 -0.658 -9.977 1.473 1.00 0.00 N ATOM 0 H ASN A 14 2.002 -7.705 1.037 1.00 0.00 H new ATOM 0 HA ASN A 14 2.313 -8.878 -1.666 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.028 -9.801 -1.560 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.989 -10.591 -0.372 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.285 -9.680 2.221 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.226 -10.900 1.507 1.00 0.00 H new ATOM 239 N GLU A 15 0.849 -7.110 -2.624 1.00 0.00 N ATOM 240 CA GLU A 15 0.253 -5.854 -3.168 1.00 0.00 C ATOM 241 C GLU A 15 -1.167 -5.687 -2.648 1.00 0.00 C ATOM 242 O GLU A 15 -1.644 -4.586 -2.458 1.00 0.00 O ATOM 243 CB GLU A 15 0.265 -6.019 -4.689 1.00 0.00 C ATOM 244 CG GLU A 15 -0.254 -4.739 -5.346 1.00 0.00 C ATOM 245 CD GLU A 15 -0.048 -4.821 -6.859 1.00 0.00 C ATOM 246 OE1 GLU A 15 1.081 -4.659 -7.293 1.00 0.00 O ATOM 247 OE2 GLU A 15 -1.022 -5.045 -7.558 1.00 0.00 O ATOM 0 H GLU A 15 1.104 -7.805 -3.326 1.00 0.00 H new ATOM 0 HA GLU A 15 0.809 -4.967 -2.864 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.277 -6.233 -5.034 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.356 -6.866 -4.978 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.312 -4.605 -5.119 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.271 -3.873 -4.943 1.00 0.00 H new ATOM 254 N LYS A 16 -1.836 -6.779 -2.388 1.00 0.00 N ATOM 255 CA LYS A 16 -3.226 -6.708 -1.843 1.00 0.00 C ATOM 256 C LYS A 16 -3.234 -5.838 -0.580 1.00 0.00 C ATOM 257 O LYS A 16 -4.227 -5.226 -0.234 1.00 0.00 O ATOM 258 CB LYS A 16 -3.605 -8.151 -1.504 1.00 0.00 C ATOM 259 CG LYS A 16 -3.772 -8.954 -2.797 1.00 0.00 C ATOM 260 CD LYS A 16 -5.257 -9.052 -3.155 1.00 0.00 C ATOM 261 CE LYS A 16 -5.431 -9.973 -4.364 1.00 0.00 C ATOM 262 NZ LYS A 16 -5.283 -9.083 -5.549 1.00 0.00 N ATOM 0 H LYS A 16 -1.478 -7.723 -2.530 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.929 -6.268 -2.550 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.834 -8.603 -0.880 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.531 -8.169 -0.930 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.223 -8.475 -3.608 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.351 -9.952 -2.674 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.822 -9.438 -2.306 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.654 -8.062 -3.379 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.682 -10.765 -4.369 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.407 -10.458 -4.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.390 -9.643 -6.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.014 -8.343 -5.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.342 -8.641 -5.535 1.00 0.00 H new ATOM 276 N GLU A 17 -2.112 -5.773 0.094 1.00 0.00 N ATOM 277 CA GLU A 17 -2.005 -4.942 1.320 1.00 0.00 C ATOM 278 C GLU A 17 -1.623 -3.518 0.935 1.00 0.00 C ATOM 279 O GLU A 17 -2.025 -2.565 1.577 1.00 0.00 O ATOM 280 CB GLU A 17 -0.873 -5.577 2.128 1.00 0.00 C ATOM 281 CG GLU A 17 -1.457 -6.422 3.261 1.00 0.00 C ATOM 282 CD GLU A 17 -0.427 -7.461 3.708 1.00 0.00 C ATOM 283 OE1 GLU A 17 0.267 -7.985 2.853 1.00 0.00 O ATOM 284 OE2 GLU A 17 -0.348 -7.713 4.899 1.00 0.00 O ATOM 0 H GLU A 17 -1.258 -6.269 -0.161 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.940 -4.901 1.879 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.255 -6.198 1.480 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.226 -4.801 2.537 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.732 -5.783 4.100 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.368 -6.918 2.926 1.00 0.00 H new ATOM 291 N LEU A 18 -0.834 -3.367 -0.103 1.00 0.00 N ATOM 292 CA LEU A 18 -0.412 -1.999 -0.519 1.00 0.00 C ATOM 293 C LEU A 18 -1.636 -1.157 -0.869 1.00 0.00 C ATOM 294 O LEU A 18 -1.740 -0.034 -0.447 1.00 0.00 O ATOM 295 CB LEU A 18 0.492 -2.174 -1.752 1.00 0.00 C ATOM 296 CG LEU A 18 1.776 -1.295 -1.671 1.00 0.00 C ATOM 297 CD1 LEU A 18 2.282 -0.998 -3.094 1.00 0.00 C ATOM 298 CD2 LEU A 18 1.520 0.046 -0.946 1.00 0.00 C ATOM 0 H LEU A 18 -0.468 -4.129 -0.674 1.00 0.00 H new ATOM 0 HA LEU A 18 0.119 -1.487 0.283 1.00 0.00 H new ATOM 0 HB2 LEU A 18 0.777 -3.222 -1.846 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.068 -1.914 -2.650 1.00 0.00 H new ATOM 0 HG LEU A 18 2.519 -1.853 -1.101 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.180 -0.383 -3.040 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.514 -1.935 -3.601 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.511 -0.465 -3.651 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.443 0.624 -0.914 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.757 0.610 -1.483 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.179 -0.149 0.071 1.00 0.00 H new ATOM 310 N ARG A 19 -2.566 -1.694 -1.632 1.00 0.00 N ATOM 311 CA ARG A 19 -3.793 -0.912 -2.001 1.00 0.00 C ATOM 312 C ARG A 19 -4.421 -0.275 -0.752 1.00 0.00 C ATOM 313 O ARG A 19 -4.943 0.822 -0.794 1.00 0.00 O ATOM 314 CB ARG A 19 -4.746 -1.932 -2.611 1.00 0.00 C ATOM 315 CG ARG A 19 -4.381 -2.133 -4.077 1.00 0.00 C ATOM 316 CD ARG A 19 -3.319 -3.221 -4.194 1.00 0.00 C ATOM 317 NE ARG A 19 -3.407 -3.699 -5.608 1.00 0.00 N ATOM 318 CZ ARG A 19 -2.939 -2.979 -6.608 1.00 0.00 C ATOM 319 NH1 ARG A 19 -2.372 -1.811 -6.410 1.00 0.00 N ATOM 320 NH2 ARG A 19 -3.040 -3.438 -7.826 1.00 0.00 N ATOM 0 H ARG A 19 -2.527 -2.639 -2.014 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.566 -0.099 -2.691 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.681 -2.878 -2.073 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.776 -1.586 -2.523 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.267 -2.412 -4.648 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.009 -1.200 -4.501 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.327 -2.829 -3.971 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.507 -4.033 -3.491 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.839 -4.602 -5.803 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.285 -1.440 -5.464 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.018 -1.275 -7.202 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.477 -4.344 -7.995 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.682 -2.891 -8.609 1.00 0.00 H new ATOM 334 N ASP A 20 -4.339 -0.957 0.362 1.00 0.00 N ATOM 335 CA ASP A 20 -4.890 -0.404 1.634 1.00 0.00 C ATOM 336 C ASP A 20 -3.921 0.646 2.165 1.00 0.00 C ATOM 337 O ASP A 20 -4.319 1.718 2.577 1.00 0.00 O ATOM 338 CB ASP A 20 -4.989 -1.610 2.581 1.00 0.00 C ATOM 339 CG ASP A 20 -5.456 -1.153 3.967 1.00 0.00 C ATOM 340 OD1 ASP A 20 -6.584 -0.700 4.071 1.00 0.00 O ATOM 341 OD2 ASP A 20 -4.676 -1.265 4.899 1.00 0.00 O ATOM 0 H ASP A 20 -3.911 -1.879 0.444 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.861 0.078 1.518 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.687 -2.343 2.177 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.019 -2.102 2.659 1.00 0.00 H new ATOM 346 N PHE A 21 -2.650 0.355 2.121 1.00 0.00 N ATOM 347 CA PHE A 21 -1.646 1.352 2.583 1.00 0.00 C ATOM 348 C PHE A 21 -1.635 2.540 1.610 1.00 0.00 C ATOM 349 O PHE A 21 -1.315 3.655 1.969 1.00 0.00 O ATOM 350 CB PHE A 21 -0.302 0.616 2.556 1.00 0.00 C ATOM 351 CG PHE A 21 0.658 1.295 3.505 1.00 0.00 C ATOM 352 CD1 PHE A 21 0.277 1.559 4.828 1.00 0.00 C ATOM 353 CD2 PHE A 21 1.936 1.656 3.063 1.00 0.00 C ATOM 354 CE1 PHE A 21 1.170 2.184 5.706 1.00 0.00 C ATOM 355 CE2 PHE A 21 2.829 2.280 3.942 1.00 0.00 C ATOM 356 CZ PHE A 21 2.447 2.544 5.262 1.00 0.00 C ATOM 0 H PHE A 21 -2.265 -0.528 1.786 1.00 0.00 H new ATOM 0 HA PHE A 21 -1.863 1.741 3.578 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.439 -0.426 2.843 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.106 0.617 1.545 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.708 1.279 5.171 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.233 1.453 2.045 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.874 2.388 6.724 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.815 2.558 3.601 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.138 3.026 5.938 1.00 0.00 H new ATOM 366 N LEU A 22 -1.996 2.291 0.378 1.00 0.00 N ATOM 367 CA LEU A 22 -2.034 3.372 -0.648 1.00 0.00 C ATOM 368 C LEU A 22 -3.178 4.338 -0.330 1.00 0.00 C ATOM 369 O LEU A 22 -3.110 5.511 -0.641 1.00 0.00 O ATOM 370 CB LEU A 22 -2.274 2.653 -1.985 1.00 0.00 C ATOM 371 CG LEU A 22 -1.097 2.883 -2.942 1.00 0.00 C ATOM 372 CD1 LEU A 22 0.206 2.334 -2.336 1.00 0.00 C ATOM 373 CD2 LEU A 22 -1.390 2.156 -4.257 1.00 0.00 C ATOM 0 H LEU A 22 -2.270 1.370 0.036 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.116 3.959 -0.675 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.405 1.585 -1.811 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.195 3.017 -2.439 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.976 3.952 -3.115 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.030 2.506 -3.028 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.412 2.842 -1.394 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.101 1.264 -2.156 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.562 2.309 -4.950 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.509 1.090 -4.065 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.307 2.551 -4.694 1.00 0.00 H new ATOM 385 N GLU A 23 -4.224 3.859 0.312 1.00 0.00 N ATOM 386 CA GLU A 23 -5.358 4.769 0.678 1.00 0.00 C ATOM 387 C GLU A 23 -4.813 5.880 1.572 1.00 0.00 C ATOM 388 O GLU A 23 -5.208 7.027 1.481 1.00 0.00 O ATOM 389 CB GLU A 23 -6.359 3.902 1.440 1.00 0.00 C ATOM 390 CG GLU A 23 -7.110 3.003 0.456 1.00 0.00 C ATOM 391 CD GLU A 23 -8.204 2.233 1.198 1.00 0.00 C ATOM 392 OE1 GLU A 23 -7.865 1.307 1.917 1.00 0.00 O ATOM 393 OE2 GLU A 23 -9.361 2.582 1.035 1.00 0.00 O ATOM 0 H GLU A 23 -4.339 2.886 0.595 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.831 5.230 -0.189 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -5.839 3.294 2.181 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -7.063 4.533 1.983 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.550 3.605 -0.339 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.418 2.306 -0.017 1.00 0.00 H new ATOM 400 N THR A 24 -3.867 5.537 2.407 1.00 0.00 N ATOM 401 CA THR A 24 -3.230 6.559 3.292 1.00 0.00 C ATOM 402 C THR A 24 -1.927 7.032 2.636 1.00 0.00 C ATOM 403 O THR A 24 -0.882 7.099 3.252 1.00 0.00 O ATOM 404 CB THR A 24 -2.965 5.847 4.627 1.00 0.00 C ATOM 405 OG1 THR A 24 -2.371 6.762 5.536 1.00 0.00 O ATOM 406 CG2 THR A 24 -2.028 4.653 4.422 1.00 0.00 C ATOM 0 H THR A 24 -3.506 4.589 2.515 1.00 0.00 H new ATOM 0 HA THR A 24 -3.855 7.438 3.450 1.00 0.00 H new ATOM 0 HB THR A 24 -3.912 5.485 5.028 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.581 7.168 5.122 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.851 4.161 5.378 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.485 3.947 3.729 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.080 5.001 4.012 1.00 0.00 H new ATOM 414 N PHE A 25 -2.003 7.340 1.370 1.00 0.00 N ATOM 415 CA PHE A 25 -0.809 7.794 0.597 1.00 0.00 C ATOM 416 C PHE A 25 -1.108 9.153 -0.030 1.00 0.00 C ATOM 417 O PHE A 25 -0.339 10.089 0.073 1.00 0.00 O ATOM 418 CB PHE A 25 -0.665 6.711 -0.478 1.00 0.00 C ATOM 419 CG PHE A 25 0.726 6.651 -1.076 1.00 0.00 C ATOM 420 CD1 PHE A 25 1.509 7.802 -1.238 1.00 0.00 C ATOM 421 CD2 PHE A 25 1.208 5.418 -1.523 1.00 0.00 C ATOM 422 CE1 PHE A 25 2.771 7.710 -1.836 1.00 0.00 C ATOM 423 CE2 PHE A 25 2.455 5.325 -2.130 1.00 0.00 C ATOM 424 CZ PHE A 25 3.243 6.470 -2.287 1.00 0.00 C ATOM 0 H PHE A 25 -2.864 7.295 0.825 1.00 0.00 H new ATOM 0 HA PHE A 25 0.095 7.915 1.193 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -0.910 5.742 -0.044 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -1.388 6.897 -1.272 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.139 8.759 -0.902 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.607 4.530 -1.396 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.381 8.594 -1.950 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.815 4.369 -2.480 1.00 0.00 H new ATOM 0 HZ PHE A 25 4.214 6.399 -2.755 1.00 0.00 H new ATOM 434 N THR A 26 -2.230 9.251 -0.674 1.00 0.00 N ATOM 435 CA THR A 26 -2.626 10.535 -1.326 1.00 0.00 C ATOM 436 C THR A 26 -4.052 10.917 -0.923 1.00 0.00 C ATOM 437 O THR A 26 -4.787 11.506 -1.693 1.00 0.00 O ATOM 438 CB THR A 26 -2.550 10.257 -2.829 1.00 0.00 C ATOM 439 OG1 THR A 26 -3.143 8.996 -3.109 1.00 0.00 O ATOM 440 CG2 THR A 26 -1.086 10.252 -3.276 1.00 0.00 C ATOM 0 H THR A 26 -2.902 8.491 -0.781 1.00 0.00 H new ATOM 0 HA THR A 26 -1.981 11.363 -1.031 1.00 0.00 H new ATOM 0 HB THR A 26 -3.088 11.035 -3.370 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.197 8.868 -4.079 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.033 10.054 -4.347 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.638 11.223 -3.064 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.543 9.476 -2.736 1.00 0.00 H new ATOM 448 N GLY A 27 -4.446 10.584 0.280 1.00 0.00 N ATOM 449 CA GLY A 27 -5.824 10.925 0.745 1.00 0.00 C ATOM 450 C GLY A 27 -6.852 10.186 -0.114 1.00 0.00 C ATOM 451 O GLY A 27 -7.949 10.668 -0.331 1.00 0.00 O ATOM 0 H GLY A 27 -3.871 10.089 0.962 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -5.944 10.649 1.793 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -5.985 12.001 0.679 1.00 0.00 H new ATOM 455 N ARG A 28 -6.507 9.022 -0.602 1.00 0.00 N ATOM 456 CA ARG A 28 -7.462 8.246 -1.449 1.00 0.00 C ATOM 457 C ARG A 28 -8.378 7.393 -0.566 1.00 0.00 C ATOM 458 O ARG A 28 -9.551 7.717 -0.477 1.00 0.00 O ATOM 459 CB ARG A 28 -6.584 7.355 -2.327 1.00 0.00 C ATOM 460 CG ARG A 28 -5.896 8.208 -3.395 1.00 0.00 C ATOM 461 CD ARG A 28 -6.781 8.281 -4.644 1.00 0.00 C ATOM 462 NE ARG A 28 -7.433 9.627 -4.583 1.00 0.00 N ATOM 463 CZ ARG A 28 -7.984 10.172 -5.651 1.00 0.00 C ATOM 464 NH1 ARG A 28 -7.994 9.558 -6.811 1.00 0.00 N ATOM 465 NH2 ARG A 28 -8.533 11.352 -5.550 1.00 0.00 N ATOM 466 OXT ARG A 28 -7.890 6.432 0.005 1.00 0.00 O ATOM 0 H ARG A 28 -5.603 8.575 -0.450 1.00 0.00 H new ATOM 0 HA ARG A 28 -8.106 8.894 -2.044 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.838 6.847 -1.716 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.190 6.582 -2.799 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.710 9.211 -3.010 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.927 7.779 -3.649 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.190 8.170 -5.553 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.524 7.483 -4.648 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.452 10.133 -3.698 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.569 8.636 -6.903 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -8.427 10.003 -7.620 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -8.532 11.840 -4.654 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.963 11.786 -6.367 1.00 0.00 H new TER 480 ARG A 28