USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 195 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 Set 1.1: A 1 GLU N :NH3+ 179:sc=-0.000855 (180deg=-0.00602) USER MOD Set 1.2: A 5 GLN : amide:sc= 0 X(o=-0.00085,f=-0.006) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 76:sc= 0.0644 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 165:sc= -0.215 (180deg=-0.654) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 50:sc= 1.25 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 13.717 -3.337 4.100 1.00 0.00 N ATOM 2 CA GLU A 1 14.915 -2.479 4.291 1.00 0.00 C ATOM 3 C GLU A 1 15.307 -1.782 2.992 1.00 0.00 C ATOM 4 O GLU A 1 16.482 -1.746 2.624 1.00 0.00 O ATOM 5 CB GLU A 1 16.066 -3.355 4.790 1.00 0.00 C ATOM 6 CG GLU A 1 15.888 -3.838 6.220 1.00 0.00 C ATOM 7 CD GLU A 1 15.560 -5.316 6.302 1.00 0.00 C ATOM 8 OE1 GLU A 1 16.086 -6.087 5.472 1.00 0.00 O ATOM 9 OE2 GLU A 1 14.777 -5.701 7.195 1.00 0.00 O ATOM 0 H1 GLU A 1 13.484 -3.812 4.995 1.00 0.00 H new ATOM 0 H2 GLU A 1 12.913 -2.749 3.800 1.00 0.00 H new ATOM 0 H3 GLU A 1 13.915 -4.052 3.371 1.00 0.00 H new ATOM 0 HA GLU A 1 14.688 -1.704 5.023 1.00 0.00 H new ATOM 0 HB2 GLU A 1 16.165 -4.219 4.133 1.00 0.00 H new ATOM 0 HB3 GLU A 1 16.997 -2.792 4.719 1.00 0.00 H new ATOM 0 HG2 GLU A 1 16.801 -3.641 6.782 1.00 0.00 H new ATOM 0 HG3 GLU A 1 15.091 -3.266 6.696 1.00 0.00 H new ATOM 18 N SER A 2 14.316 -1.228 2.301 1.00 0.00 N ATOM 19 CA SER A 2 14.557 -0.531 1.043 1.00 0.00 C ATOM 20 C SER A 2 13.796 0.793 0.998 1.00 0.00 C ATOM 21 O SER A 2 12.716 0.917 1.576 1.00 0.00 O ATOM 22 CB SER A 2 14.151 -1.411 -0.137 1.00 0.00 C ATOM 23 OG SER A 2 15.265 -1.703 -0.963 1.00 0.00 O ATOM 0 H SER A 2 13.338 -1.248 2.591 1.00 0.00 H new ATOM 0 HA SER A 2 15.623 -0.316 0.974 1.00 0.00 H new ATOM 0 HB2 SER A 2 13.714 -2.339 0.231 1.00 0.00 H new ATOM 0 HB3 SER A 2 13.382 -0.907 -0.723 1.00 0.00 H new ATOM 0 HG SER A 2 14.979 -2.269 -1.710 1.00 0.00 H new ATOM 29 N PRO A 3 14.351 1.803 0.306 1.00 0.00 N ATOM 30 CA PRO A 3 13.717 3.121 0.188 1.00 0.00 C ATOM 31 C PRO A 3 12.457 3.082 -0.670 1.00 0.00 C ATOM 32 O PRO A 3 11.417 3.617 -0.287 1.00 0.00 O ATOM 33 CB PRO A 3 14.794 3.978 -0.480 1.00 0.00 C ATOM 34 CG PRO A 3 15.645 3.008 -1.224 1.00 0.00 C ATOM 35 CD PRO A 3 15.637 1.741 -0.414 1.00 0.00 C ATOM 0 HA PRO A 3 13.391 3.504 1.155 1.00 0.00 H new ATOM 0 HB2 PRO A 3 14.353 4.714 -1.152 1.00 0.00 H new ATOM 0 HB3 PRO A 3 15.376 4.529 0.259 1.00 0.00 H new ATOM 0 HG2 PRO A 3 15.252 2.833 -2.226 1.00 0.00 H new ATOM 0 HG3 PRO A 3 16.659 3.389 -1.342 1.00 0.00 H new ATOM 0 HD2 PRO A 3 15.699 0.858 -1.049 1.00 0.00 H new ATOM 0 HD3 PRO A 3 16.481 1.699 0.274 1.00 0.00 H new ATOM 43 N GLU A 4 12.558 2.446 -1.832 1.00 0.00 N ATOM 44 CA GLU A 4 11.428 2.338 -2.745 1.00 0.00 C ATOM 45 C GLU A 4 10.336 1.448 -2.158 1.00 0.00 C ATOM 46 O GLU A 4 9.152 1.635 -2.439 1.00 0.00 O ATOM 47 CB GLU A 4 11.887 1.780 -4.094 1.00 0.00 C ATOM 48 CG GLU A 4 12.387 2.847 -5.054 1.00 0.00 C ATOM 49 CD GLU A 4 11.262 3.670 -5.650 1.00 0.00 C ATOM 50 OE1 GLU A 4 10.458 4.227 -4.873 1.00 0.00 O ATOM 51 OE2 GLU A 4 11.184 3.757 -6.893 1.00 0.00 O ATOM 0 H GLU A 4 13.412 1.997 -2.163 1.00 0.00 H new ATOM 0 HA GLU A 4 11.016 3.336 -2.893 1.00 0.00 H new ATOM 0 HB2 GLU A 4 12.681 1.053 -3.926 1.00 0.00 H new ATOM 0 HB3 GLU A 4 11.058 1.245 -4.558 1.00 0.00 H new ATOM 0 HG2 GLU A 4 13.077 3.508 -4.529 1.00 0.00 H new ATOM 0 HG3 GLU A 4 12.950 2.372 -5.858 1.00 0.00 H new ATOM 58 N GLN A 5 10.743 0.481 -1.341 1.00 0.00 N ATOM 59 CA GLN A 5 9.800 -0.440 -0.714 1.00 0.00 C ATOM 60 C GLN A 5 8.730 0.321 0.065 1.00 0.00 C ATOM 61 O GLN A 5 7.576 -0.103 0.128 1.00 0.00 O ATOM 62 CB GLN A 5 10.540 -1.402 0.219 1.00 0.00 C ATOM 63 CG GLN A 5 10.908 -2.722 -0.438 1.00 0.00 C ATOM 64 CD GLN A 5 10.534 -3.921 0.411 1.00 0.00 C ATOM 65 OE1 GLN A 5 9.601 -4.657 0.089 1.00 0.00 O ATOM 66 NE2 GLN A 5 11.261 -4.123 1.503 1.00 0.00 N ATOM 0 H GLN A 5 11.719 0.315 -1.098 1.00 0.00 H new ATOM 0 HA GLN A 5 9.311 -1.012 -1.502 1.00 0.00 H new ATOM 0 HB2 GLN A 5 11.448 -0.919 0.579 1.00 0.00 H new ATOM 0 HB3 GLN A 5 9.917 -1.601 1.091 1.00 0.00 H new ATOM 0 HG2 GLN A 5 10.407 -2.795 -1.403 1.00 0.00 H new ATOM 0 HG3 GLN A 5 11.980 -2.740 -0.633 1.00 0.00 H new ATOM 0 HE21 GLN A 5 12.025 -3.488 1.732 1.00 0.00 H new ATOM 0 HE22 GLN A 5 11.055 -4.914 2.114 1.00 0.00 H new ATOM 75 N ARG A 6 9.121 1.446 0.653 1.00 0.00 N ATOM 76 CA ARG A 6 8.194 2.265 1.425 1.00 0.00 C ATOM 77 C ARG A 6 7.033 2.737 0.555 1.00 0.00 C ATOM 78 O ARG A 6 5.867 2.552 0.904 1.00 0.00 O ATOM 79 CB ARG A 6 8.922 3.464 2.029 1.00 0.00 C ATOM 80 CG ARG A 6 8.999 3.423 3.547 1.00 0.00 C ATOM 81 CD ARG A 6 7.733 3.970 4.188 1.00 0.00 C ATOM 82 NE ARG A 6 7.998 5.156 4.999 1.00 0.00 N ATOM 83 CZ ARG A 6 7.049 5.863 5.609 1.00 0.00 C ATOM 84 NH1 ARG A 6 5.775 5.508 5.503 1.00 0.00 N ATOM 85 NH2 ARG A 6 7.376 6.928 6.328 1.00 0.00 N ATOM 0 H ARG A 6 10.072 1.811 0.610 1.00 0.00 H new ATOM 0 HA ARG A 6 7.791 1.654 2.233 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.932 3.508 1.623 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.415 4.379 1.723 1.00 0.00 H new ATOM 0 HG2 ARG A 6 9.159 2.396 3.876 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.858 4.003 3.884 1.00 0.00 H new ATOM 0 HD2 ARG A 6 7.010 4.217 3.410 1.00 0.00 H new ATOM 0 HD3 ARG A 6 7.280 3.199 4.811 1.00 0.00 H new ATOM 0 HE ARG A 6 8.966 5.460 5.104 1.00 0.00 H new ATOM 0 HH11 ARG A 6 5.518 4.689 4.952 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.053 6.054 5.973 1.00 0.00 H new ATOM 0 HH21 ARG A 6 8.354 7.205 6.413 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.650 7.470 6.796 1.00 0.00 H new ATOM 99 N ALA A 7 7.360 3.345 -0.581 1.00 0.00 N ATOM 100 CA ALA A 7 6.345 3.840 -1.502 1.00 0.00 C ATOM 101 C ALA A 7 5.501 2.696 -2.053 1.00 0.00 C ATOM 102 O ALA A 7 4.289 2.830 -2.220 1.00 0.00 O ATOM 103 CB ALA A 7 6.995 4.614 -2.638 1.00 0.00 C ATOM 0 H ALA A 7 8.320 3.506 -0.885 1.00 0.00 H new ATOM 0 HA ALA A 7 5.686 4.511 -0.951 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.225 4.978 -3.318 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.549 5.460 -2.232 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.678 3.960 -3.180 1.00 0.00 H new ATOM 109 N THR A 8 6.149 1.569 -2.332 1.00 0.00 N ATOM 110 CA THR A 8 5.464 0.403 -2.859 1.00 0.00 C ATOM 111 C THR A 8 4.396 -0.087 -1.888 1.00 0.00 C ATOM 112 O THR A 8 3.206 -0.077 -2.202 1.00 0.00 O ATOM 113 CB THR A 8 6.472 -0.702 -3.133 1.00 0.00 C ATOM 114 OG1 THR A 8 7.750 -0.160 -3.429 1.00 0.00 O ATOM 115 CG2 THR A 8 6.077 -1.604 -4.279 1.00 0.00 C ATOM 0 H THR A 8 7.152 1.443 -2.200 1.00 0.00 H new ATOM 0 HA THR A 8 4.971 0.681 -3.790 1.00 0.00 H new ATOM 0 HB THR A 8 6.500 -1.296 -2.219 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.172 0.154 -2.602 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.840 -2.369 -4.419 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.123 -2.080 -4.055 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.983 -1.014 -5.191 1.00 0.00 H new ATOM 123 N ARG A 9 4.828 -0.512 -0.705 1.00 0.00 N ATOM 124 CA ARG A 9 3.906 -1.000 0.313 1.00 0.00 C ATOM 125 C ARG A 9 2.909 0.087 0.701 1.00 0.00 C ATOM 126 O ARG A 9 1.768 -0.201 1.061 1.00 0.00 O ATOM 127 CB ARG A 9 4.676 -1.469 1.549 1.00 0.00 C ATOM 128 CG ARG A 9 3.815 -2.219 2.553 1.00 0.00 C ATOM 129 CD ARG A 9 4.573 -3.375 3.188 1.00 0.00 C ATOM 130 NE ARG A 9 4.868 -3.128 4.598 1.00 0.00 N ATOM 131 CZ ARG A 9 5.866 -2.356 5.023 1.00 0.00 C ATOM 132 NH1 ARG A 9 6.668 -1.757 4.151 1.00 0.00 N ATOM 133 NH2 ARG A 9 6.063 -2.184 6.322 1.00 0.00 N ATOM 0 H ARG A 9 5.810 -0.528 -0.428 1.00 0.00 H new ATOM 0 HA ARG A 9 3.356 -1.845 -0.102 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.496 -2.114 1.233 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.121 -0.604 2.040 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.480 -1.532 3.330 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.922 -2.598 2.056 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.985 -4.288 3.095 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.504 -3.539 2.646 1.00 0.00 H new ATOM 0 HE ARG A 9 4.274 -3.573 5.298 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.521 -1.887 3.150 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.431 -1.167 4.482 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.450 -2.643 6.996 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.827 -1.593 6.648 1.00 0.00 H new ATOM 147 N LEU A 10 3.350 1.339 0.621 1.00 0.00 N ATOM 148 CA LEU A 10 2.499 2.473 0.958 1.00 0.00 C ATOM 149 C LEU A 10 1.369 2.619 -0.056 1.00 0.00 C ATOM 150 O LEU A 10 0.203 2.756 0.314 1.00 0.00 O ATOM 151 CB LEU A 10 3.327 3.758 1.006 1.00 0.00 C ATOM 152 CG LEU A 10 4.045 4.017 2.332 1.00 0.00 C ATOM 153 CD1 LEU A 10 5.075 5.125 2.173 1.00 0.00 C ATOM 154 CD2 LEU A 10 3.043 4.370 3.420 1.00 0.00 C ATOM 0 H LEU A 10 4.293 1.593 0.325 1.00 0.00 H new ATOM 0 HA LEU A 10 2.062 2.294 1.940 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.070 3.723 0.209 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.671 4.603 0.794 1.00 0.00 H new ATOM 0 HG LEU A 10 4.565 3.105 2.627 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.576 5.296 3.126 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.811 4.833 1.424 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.578 6.041 1.855 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.571 4.551 4.356 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.495 5.268 3.133 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.343 3.545 3.552 1.00 0.00 H new ATOM 166 N LYS A 11 1.724 2.584 -1.336 1.00 0.00 N ATOM 167 CA LYS A 11 0.742 2.709 -2.406 1.00 0.00 C ATOM 168 C LYS A 11 -0.255 1.556 -2.363 1.00 0.00 C ATOM 169 O LYS A 11 -1.464 1.762 -2.465 1.00 0.00 O ATOM 170 CB LYS A 11 1.442 2.747 -3.766 1.00 0.00 C ATOM 171 CG LYS A 11 0.847 3.762 -4.728 1.00 0.00 C ATOM 172 CD LYS A 11 1.184 5.185 -4.314 1.00 0.00 C ATOM 173 CE LYS A 11 0.630 6.198 -5.303 1.00 0.00 C ATOM 174 NZ LYS A 11 0.644 7.580 -4.748 1.00 0.00 N ATOM 0 H LYS A 11 2.685 2.470 -1.657 1.00 0.00 H new ATOM 0 HA LYS A 11 0.197 3.642 -2.261 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.497 2.976 -3.616 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.392 1.757 -4.219 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.223 3.576 -5.734 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.235 3.639 -4.765 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.777 5.383 -3.322 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.266 5.298 -4.243 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.218 6.169 -6.220 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.391 5.924 -5.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.259 8.241 -5.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.062 7.614 -3.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.621 7.851 -4.517 1.00 0.00 H new ATOM 188 N ARG A 12 0.262 0.341 -2.210 1.00 0.00 N ATOM 189 CA ARG A 12 -0.581 -0.847 -2.151 1.00 0.00 C ATOM 190 C ARG A 12 -1.530 -0.780 -0.960 1.00 0.00 C ATOM 191 O ARG A 12 -2.691 -1.179 -1.054 1.00 0.00 O ATOM 192 CB ARG A 12 0.283 -2.106 -2.059 1.00 0.00 C ATOM 193 CG ARG A 12 0.650 -2.692 -3.413 1.00 0.00 C ATOM 194 CD ARG A 12 0.749 -4.208 -3.354 1.00 0.00 C ATOM 195 NE ARG A 12 1.961 -4.652 -2.671 1.00 0.00 N ATOM 196 CZ ARG A 12 3.166 -4.673 -3.237 1.00 0.00 C ATOM 197 NH1 ARG A 12 3.323 -4.275 -4.494 1.00 0.00 N ATOM 198 NH2 ARG A 12 4.216 -5.092 -2.545 1.00 0.00 N ATOM 0 H ARG A 12 1.261 0.154 -2.125 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.174 -0.888 -3.064 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.197 -1.870 -1.515 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.248 -2.860 -1.478 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.099 -2.403 -4.151 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.601 -2.277 -3.745 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.124 -4.608 -2.839 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.735 -4.612 -4.366 1.00 0.00 H new ATOM 0 HE ARG A 12 1.880 -4.964 -1.703 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.518 -3.951 -5.031 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.248 -4.293 -4.923 1.00 0.00 H new ATOM 0 HH21 ARG A 12 4.101 -5.398 -1.579 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.139 -5.108 -2.979 1.00 0.00 H new ATOM 212 N MET A 13 -1.029 -0.274 0.162 1.00 0.00 N ATOM 213 CA MET A 13 -1.831 -0.156 1.373 1.00 0.00 C ATOM 214 C MET A 13 -2.969 0.841 1.178 1.00 0.00 C ATOM 215 O MET A 13 -4.085 0.623 1.649 1.00 0.00 O ATOM 216 CB MET A 13 -0.954 0.276 2.550 1.00 0.00 C ATOM 217 CG MET A 13 -0.415 -0.889 3.365 1.00 0.00 C ATOM 218 SD MET A 13 -1.224 -1.050 4.970 1.00 0.00 S ATOM 219 CE MET A 13 -2.947 -1.043 4.483 1.00 0.00 C ATOM 0 H MET A 13 -0.070 0.061 0.257 1.00 0.00 H new ATOM 0 HA MET A 13 -2.263 -1.133 1.590 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.117 0.863 2.173 1.00 0.00 H new ATOM 0 HB3 MET A 13 -1.533 0.929 3.203 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.547 -1.813 2.802 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.657 -0.757 3.515 1.00 0.00 H new ATOM 0 HE1 MET A 13 -3.561 -1.397 5.311 1.00 0.00 H new ATOM 0 HE2 MET A 13 -3.246 -0.029 4.218 1.00 0.00 H new ATOM 0 HE3 MET A 13 -3.085 -1.699 3.623 1.00 0.00 H new ATOM 229 N SER A 14 -2.679 1.936 0.482 1.00 0.00 N ATOM 230 CA SER A 14 -3.678 2.966 0.229 1.00 0.00 C ATOM 231 C SER A 14 -4.756 2.461 -0.721 1.00 0.00 C ATOM 232 O SER A 14 -5.937 2.428 -0.375 1.00 0.00 O ATOM 233 CB SER A 14 -3.018 4.220 -0.347 1.00 0.00 C ATOM 234 OG SER A 14 -2.664 5.128 0.681 1.00 0.00 O ATOM 0 H SER A 14 -1.761 2.132 0.084 1.00 0.00 H new ATOM 0 HA SER A 14 -4.149 3.217 1.179 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.128 3.940 -0.911 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.699 4.705 -1.046 1.00 0.00 H new ATOM 0 HG SER A 14 -2.243 5.920 0.287 1.00 0.00 H new ATOM 240 N GLU A 15 -4.343 2.065 -1.919 1.00 0.00 N ATOM 241 CA GLU A 15 -5.272 1.557 -2.920 1.00 0.00 C ATOM 242 C GLU A 15 -6.163 0.472 -2.325 1.00 0.00 C ATOM 243 O GLU A 15 -7.372 0.445 -2.562 1.00 0.00 O ATOM 244 CB GLU A 15 -4.502 1.007 -4.121 1.00 0.00 C ATOM 245 CG GLU A 15 -3.361 0.078 -3.743 1.00 0.00 C ATOM 246 CD GLU A 15 -3.715 -1.385 -3.927 1.00 0.00 C ATOM 247 OE1 GLU A 15 -3.620 -1.879 -5.070 1.00 0.00 O ATOM 248 OE2 GLU A 15 -4.086 -2.036 -2.928 1.00 0.00 O ATOM 0 H GLU A 15 -3.369 2.086 -2.221 1.00 0.00 H new ATOM 0 HA GLU A 15 -5.906 2.379 -3.252 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.194 0.472 -4.771 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.103 1.841 -4.698 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.487 0.316 -4.350 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.084 0.253 -2.703 1.00 0.00 H new ATOM 255 N TYR A 16 -5.559 -0.414 -1.539 1.00 0.00 N ATOM 256 CA TYR A 16 -6.297 -1.492 -0.897 1.00 0.00 C ATOM 257 C TYR A 16 -7.319 -0.926 0.078 1.00 0.00 C ATOM 258 O TYR A 16 -8.503 -1.255 0.015 1.00 0.00 O ATOM 259 CB TYR A 16 -5.339 -2.427 -0.159 1.00 0.00 C ATOM 260 CG TYR A 16 -5.899 -3.813 0.068 1.00 0.00 C ATOM 261 CD1 TYR A 16 -6.401 -4.561 -0.988 1.00 0.00 C ATOM 262 CD2 TYR A 16 -5.925 -4.372 1.340 1.00 0.00 C ATOM 263 CE1 TYR A 16 -6.914 -5.828 -0.785 1.00 0.00 C ATOM 264 CE2 TYR A 16 -6.435 -5.639 1.551 1.00 0.00 C ATOM 265 CZ TYR A 16 -6.929 -6.362 0.487 1.00 0.00 C ATOM 266 OH TYR A 16 -7.439 -7.624 0.693 1.00 0.00 O ATOM 0 H TYR A 16 -4.560 -0.405 -1.332 1.00 0.00 H new ATOM 0 HA TYR A 16 -6.819 -2.058 -1.668 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.413 -2.507 -0.728 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -5.084 -1.985 0.804 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -6.390 -4.146 -1.985 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.541 -3.808 2.177 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -7.301 -6.397 -1.617 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.446 -6.061 2.545 1.00 0.00 H new ATOM 0 HH TYR A 16 -7.375 -7.852 1.644 1.00 0.00 H new ATOM 276 N ALA A 17 -6.851 -0.064 0.977 1.00 0.00 N ATOM 277 CA ALA A 17 -7.722 0.559 1.967 1.00 0.00 C ATOM 278 C ALA A 17 -8.893 1.261 1.294 1.00 0.00 C ATOM 279 O ALA A 17 -10.030 1.169 1.752 1.00 0.00 O ATOM 280 CB ALA A 17 -6.933 1.541 2.821 1.00 0.00 C ATOM 0 H ALA A 17 -5.873 0.218 1.039 1.00 0.00 H new ATOM 0 HA ALA A 17 -8.121 -0.224 2.612 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.596 1.999 3.556 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.131 1.013 3.336 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.507 2.316 2.184 1.00 0.00 H new ATOM 286 N ALA A 18 -8.610 1.956 0.200 1.00 0.00 N ATOM 287 CA ALA A 18 -9.643 2.665 -0.541 1.00 0.00 C ATOM 288 C ALA A 18 -10.711 1.699 -1.038 1.00 0.00 C ATOM 289 O ALA A 18 -11.876 1.785 -0.651 1.00 0.00 O ATOM 290 CB ALA A 18 -9.028 3.411 -1.714 1.00 0.00 C ATOM 0 H ALA A 18 -7.673 2.043 -0.193 1.00 0.00 H new ATOM 0 HA ALA A 18 -10.114 3.383 0.130 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.810 3.937 -2.261 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.297 4.130 -1.345 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.536 2.701 -2.379 1.00 0.00 H new ATOM 296 N LYS A 19 -10.297 0.783 -1.905 1.00 0.00 N ATOM 297 CA LYS A 19 -11.205 -0.208 -2.473 1.00 0.00 C ATOM 298 C LYS A 19 -11.925 -1.001 -1.382 1.00 0.00 C ATOM 299 O LYS A 19 -13.150 -1.119 -1.398 1.00 0.00 O ATOM 300 CB LYS A 19 -10.437 -1.164 -3.387 1.00 0.00 C ATOM 301 CG LYS A 19 -11.204 -1.556 -4.639 1.00 0.00 C ATOM 302 CD LYS A 19 -10.266 -1.843 -5.800 1.00 0.00 C ATOM 303 CE LYS A 19 -10.875 -1.424 -7.128 1.00 0.00 C ATOM 304 NZ LYS A 19 -11.363 -2.594 -7.910 1.00 0.00 N ATOM 0 H LYS A 19 -9.334 0.705 -2.232 1.00 0.00 H new ATOM 0 HA LYS A 19 -11.957 0.326 -3.054 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.496 -0.697 -3.679 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -10.186 -2.065 -2.828 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.811 -2.438 -4.434 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.889 -0.754 -4.913 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.325 -1.314 -5.648 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -10.033 -2.907 -5.826 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.702 -0.738 -6.947 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.132 -0.881 -7.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.771 -2.265 -8.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.569 -3.237 -8.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -12.090 -3.098 -7.363 1.00 0.00 H new ATOM 318 N ARG A 20 -11.160 -1.554 -0.445 1.00 0.00 N ATOM 319 CA ARG A 20 -11.732 -2.344 0.636 1.00 0.00 C ATOM 320 C ARG A 20 -12.662 -1.506 1.510 1.00 0.00 C ATOM 321 O ARG A 20 -13.711 -1.981 1.943 1.00 0.00 O ATOM 322 CB ARG A 20 -10.621 -2.968 1.482 1.00 0.00 C ATOM 323 CG ARG A 20 -9.824 -1.962 2.295 1.00 0.00 C ATOM 324 CD ARG A 20 -10.388 -1.805 3.698 1.00 0.00 C ATOM 325 NE ARG A 20 -9.506 -1.019 4.557 1.00 0.00 N ATOM 326 CZ ARG A 20 -8.325 -1.447 4.998 1.00 0.00 C ATOM 327 NH1 ARG A 20 -7.882 -2.653 4.666 1.00 0.00 N ATOM 328 NH2 ARG A 20 -7.584 -0.666 5.773 1.00 0.00 N ATOM 0 H ARG A 20 -10.144 -1.469 -0.414 1.00 0.00 H new ATOM 0 HA ARG A 20 -12.327 -3.141 0.189 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -11.062 -3.700 2.159 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.940 -3.511 0.826 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.784 -2.283 2.354 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.831 -0.997 1.789 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.365 -1.324 3.644 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.541 -2.790 4.140 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.813 -0.087 4.835 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.447 -3.258 4.070 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.976 -2.975 5.007 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.919 0.262 6.031 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -6.679 -0.994 6.111 1.00 0.00 H new ATOM 342 N LEU A 21 -12.277 -0.259 1.767 1.00 0.00 N ATOM 343 CA LEU A 21 -13.090 0.632 2.591 1.00 0.00 C ATOM 344 C LEU A 21 -14.501 0.761 2.027 1.00 0.00 C ATOM 345 O LEU A 21 -15.485 0.702 2.766 1.00 0.00 O ATOM 346 CB LEU A 21 -12.444 2.015 2.688 1.00 0.00 C ATOM 347 CG LEU A 21 -11.449 2.187 3.837 1.00 0.00 C ATOM 348 CD1 LEU A 21 -10.614 3.442 3.637 1.00 0.00 C ATOM 349 CD2 LEU A 21 -12.181 2.238 5.170 1.00 0.00 C ATOM 0 H LEU A 21 -11.413 0.156 1.419 1.00 0.00 H new ATOM 0 HA LEU A 21 -13.152 0.198 3.589 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.932 2.226 1.749 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -13.232 2.760 2.796 1.00 0.00 H new ATOM 0 HG LEU A 21 -10.778 1.328 3.845 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -9.912 3.548 4.464 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -10.062 3.366 2.700 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -11.269 4.313 3.603 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -11.459 2.361 5.977 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.874 3.079 5.172 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -12.735 1.311 5.317 1.00 0.00 H new ATOM 361 N SER A 22 -14.591 0.937 0.715 1.00 0.00 N ATOM 362 CA SER A 22 -15.881 1.076 0.048 1.00 0.00 C ATOM 363 C SER A 22 -16.715 -0.191 0.206 1.00 0.00 C ATOM 364 O SER A 22 -17.938 -0.129 0.332 1.00 0.00 O ATOM 365 CB SER A 22 -15.680 1.388 -1.437 1.00 0.00 C ATOM 366 OG SER A 22 -14.399 0.972 -1.878 1.00 0.00 O ATOM 0 H SER A 22 -13.786 0.987 0.091 1.00 0.00 H new ATOM 0 HA SER A 22 -16.417 1.902 0.516 1.00 0.00 H new ATOM 0 HB2 SER A 22 -16.450 0.888 -2.024 1.00 0.00 H new ATOM 0 HB3 SER A 22 -15.796 2.459 -1.606 1.00 0.00 H new ATOM 0 HG SER A 22 -14.242 0.046 -1.599 1.00 0.00 H new ATOM 372 N SER A 23 -16.046 -1.340 0.200 1.00 0.00 N ATOM 373 CA SER A 23 -16.727 -2.621 0.343 1.00 0.00 C ATOM 374 C SER A 23 -17.469 -2.696 1.674 1.00 0.00 C ATOM 375 O SER A 23 -18.334 -3.586 1.819 1.00 0.00 O ATOM 376 CB SER A 23 -15.724 -3.771 0.240 1.00 0.00 C ATOM 377 OG SER A 23 -15.619 -4.238 -1.094 1.00 0.00 O ATOM 378 OXT SER A 23 -17.179 -1.865 2.560 1.00 0.00 O ATOM 0 H SER A 23 -15.034 -1.410 0.098 1.00 0.00 H new ATOM 0 HA SER A 23 -17.454 -2.710 -0.464 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.747 -3.438 0.590 1.00 0.00 H new ATOM 0 HB3 SER A 23 -16.034 -4.588 0.891 1.00 0.00 H new ATOM 0 HG SER A 23 -14.971 -4.972 -1.134 1.00 0.00 H new TER 384 SER A 23