USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 186 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 6 SER OG : rot 111:sc= 1.21 USER MOD Set 1.2: A 8 GLN : amide:sc= 0.377 K(o=1.6,f=-2.4!) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.214 USER MOD Single : A 15 LYS NZ :NH3+ -120:sc=-0.00868 (180deg=-0.263) USER MOD Single : A 16 GLN : amide:sc= -0.424 K(o=-0.42,f=-4!) USER MOD Single : A 18 LYS NZ :NH3+ -157:sc= -0.0363 (180deg=-0.29) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 161:sc= -0.628 (180deg=-1.22) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -5.281 9.882 -0.539 1.00 0.00 N ATOM 2 CA LYS A 1 -4.197 10.684 -1.079 1.00 0.00 C ATOM 3 C LYS A 1 -2.952 10.503 -0.208 1.00 0.00 C ATOM 4 O LYS A 1 -2.643 11.354 0.625 1.00 0.00 O ATOM 5 CB LYS A 1 -4.633 12.142 -1.234 1.00 0.00 C ATOM 6 CG LYS A 1 -3.970 12.786 -2.453 1.00 0.00 C ATOM 7 CD LYS A 1 -4.131 14.307 -2.424 1.00 0.00 C ATOM 8 CE LYS A 1 -5.309 14.751 -3.293 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.826 15.459 -4.499 1.00 0.00 N ATOM 0 H1 LYS A 1 -6.129 10.003 -1.129 1.00 0.00 H new ATOM 0 H2 LYS A 1 -5.002 8.880 -0.534 1.00 0.00 H new ATOM 0 H3 LYS A 1 -5.489 10.188 0.433 1.00 0.00 H new ATOM 0 HA LYS A 1 -3.937 10.346 -2.082 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -5.717 12.192 -1.336 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -4.371 12.701 -0.336 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -2.911 12.529 -2.474 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -4.413 12.387 -3.366 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -4.286 14.640 -1.398 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -3.215 14.780 -2.778 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.900 13.883 -3.586 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -5.966 15.405 -2.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -5.639 15.753 -5.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.282 16.298 -4.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -4.218 14.824 -5.054 1.00 0.00 H new ATOM 19 N SER A 2 -2.270 9.388 -0.430 1.00 0.00 N ATOM 20 CA SER A 2 -1.066 9.086 0.325 1.00 0.00 C ATOM 21 C SER A 2 -1.408 8.903 1.805 1.00 0.00 C ATOM 22 O SER A 2 -1.674 9.876 2.509 1.00 0.00 O ATOM 23 CB SER A 2 -0.017 10.187 0.154 1.00 0.00 C ATOM 24 OG SER A 2 1.169 9.914 0.896 1.00 0.00 O ATOM 0 H SER A 2 -2.528 8.684 -1.121 1.00 0.00 H new ATOM 0 HA SER A 2 -0.645 8.158 -0.061 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.232 10.290 -0.902 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.436 11.140 0.477 1.00 0.00 H new ATOM 0 HG SER A 2 1.814 10.639 0.760 1.00 0.00 H new ATOM 29 N SER A 3 -1.389 7.650 2.234 1.00 0.00 N ATOM 30 CA SER A 3 -1.694 7.327 3.617 1.00 0.00 C ATOM 31 C SER A 3 -3.045 7.928 4.009 1.00 0.00 C ATOM 32 O SER A 3 -3.136 9.117 4.308 1.00 0.00 O ATOM 33 CB SER A 3 -0.596 7.833 4.556 1.00 0.00 C ATOM 34 OG SER A 3 -0.437 6.991 5.695 1.00 0.00 O ATOM 0 H SER A 3 -1.167 6.846 1.647 1.00 0.00 H new ATOM 0 HA SER A 3 -1.745 6.242 3.712 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.347 7.890 4.013 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.837 8.844 4.884 1.00 0.00 H new ATOM 0 HG SER A 3 0.274 7.347 6.268 1.00 0.00 H new ATOM 39 N ALA A 4 -4.061 7.077 3.995 1.00 0.00 N ATOM 40 CA ALA A 4 -5.403 7.509 4.345 1.00 0.00 C ATOM 41 C ALA A 4 -6.073 6.433 5.203 1.00 0.00 C ATOM 42 O ALA A 4 -6.187 6.586 6.418 1.00 0.00 O ATOM 43 CB ALA A 4 -6.192 7.811 3.069 1.00 0.00 C ATOM 0 H ALA A 4 -3.981 6.091 3.747 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.369 8.427 4.933 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.199 8.135 3.332 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.691 8.601 2.510 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.249 6.912 2.455 1.00 0.00 H new ATOM 49 N TYR A 5 -6.497 5.370 4.537 1.00 0.00 N ATOM 50 CA TYR A 5 -7.153 4.269 5.223 1.00 0.00 C ATOM 51 C TYR A 5 -7.415 3.105 4.266 1.00 0.00 C ATOM 52 O TYR A 5 -8.419 2.405 4.394 1.00 0.00 O ATOM 53 CB TYR A 5 -8.492 4.818 5.718 1.00 0.00 C ATOM 54 CG TYR A 5 -8.469 5.293 7.173 1.00 0.00 C ATOM 55 CD1 TYR A 5 -8.210 4.395 8.189 1.00 0.00 C ATOM 56 CD2 TYR A 5 -8.708 6.620 7.470 1.00 0.00 C ATOM 57 CE1 TYR A 5 -8.189 4.842 9.557 1.00 0.00 C ATOM 58 CE2 TYR A 5 -8.687 7.067 8.839 1.00 0.00 C ATOM 59 CZ TYR A 5 -8.429 6.156 9.814 1.00 0.00 C ATOM 60 OH TYR A 5 -8.409 6.578 11.107 1.00 0.00 O ATOM 0 H TYR A 5 -6.399 5.247 3.529 1.00 0.00 H new ATOM 0 HA TYR A 5 -6.528 3.896 6.035 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -8.791 5.649 5.080 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -9.252 4.044 5.611 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -8.023 3.357 7.957 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -8.911 7.323 6.676 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -7.987 4.150 10.361 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -8.872 8.102 9.085 1.00 0.00 H new ATOM 0 HH TYR A 5 -8.596 7.539 11.140 1.00 0.00 H new ATOM 69 N SER A 6 -6.496 2.932 3.327 1.00 0.00 N ATOM 70 CA SER A 6 -6.616 1.865 2.349 1.00 0.00 C ATOM 71 C SER A 6 -7.140 0.595 3.022 1.00 0.00 C ATOM 72 O SER A 6 -6.704 0.244 4.117 1.00 0.00 O ATOM 73 CB SER A 6 -5.275 1.589 1.667 1.00 0.00 C ATOM 74 OG SER A 6 -4.218 1.431 2.611 1.00 0.00 O ATOM 0 H SER A 6 -5.665 3.514 3.223 1.00 0.00 H new ATOM 0 HA SER A 6 -7.324 2.182 1.583 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.356 0.688 1.059 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.037 2.409 0.990 1.00 0.00 H new ATOM 0 HG SER A 6 -3.918 0.498 2.613 1.00 0.00 H new ATOM 79 N LEU A 7 -8.067 -0.059 2.338 1.00 0.00 N ATOM 80 CA LEU A 7 -8.655 -1.283 2.857 1.00 0.00 C ATOM 81 C LEU A 7 -7.807 -2.477 2.415 1.00 0.00 C ATOM 82 O LEU A 7 -7.532 -3.375 3.210 1.00 0.00 O ATOM 83 CB LEU A 7 -10.125 -1.388 2.445 1.00 0.00 C ATOM 84 CG LEU A 7 -10.405 -1.349 0.941 1.00 0.00 C ATOM 85 CD1 LEU A 7 -10.793 -2.735 0.420 1.00 0.00 C ATOM 86 CD2 LEU A 7 -11.461 -0.295 0.606 1.00 0.00 C ATOM 0 H LEU A 7 -8.426 0.235 1.429 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.653 -1.274 3.947 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -10.528 -2.318 2.845 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -10.673 -0.573 2.918 1.00 0.00 H new ATOM 0 HG LEU A 7 -9.487 -1.058 0.430 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -10.987 -2.680 -0.651 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.978 -3.435 0.606 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -11.691 -3.079 0.934 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -11.641 -0.289 -0.469 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.389 -0.531 1.127 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.108 0.687 0.921 1.00 0.00 H new ATOM 97 N GLN A 8 -7.415 -2.450 1.151 1.00 0.00 N ATOM 98 CA GLN A 8 -6.603 -3.520 0.594 1.00 0.00 C ATOM 99 C GLN A 8 -7.340 -4.856 0.705 1.00 0.00 C ATOM 100 O GLN A 8 -7.594 -5.339 1.807 1.00 0.00 O ATOM 101 CB GLN A 8 -5.239 -3.586 1.282 1.00 0.00 C ATOM 102 CG GLN A 8 -4.169 -2.881 0.446 1.00 0.00 C ATOM 103 CD GLN A 8 -3.782 -1.539 1.071 1.00 0.00 C ATOM 104 OE1 GLN A 8 -4.197 -1.191 2.163 1.00 0.00 O ATOM 105 NE2 GLN A 8 -2.965 -0.807 0.318 1.00 0.00 N ATOM 0 H GLN A 8 -7.644 -1.704 0.495 1.00 0.00 H new ATOM 0 HA GLN A 8 -6.430 -3.309 -0.461 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.301 -3.122 2.266 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.956 -4.627 1.438 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -3.287 -3.517 0.366 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -4.540 -2.721 -0.566 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -2.655 -1.158 -0.588 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -2.649 0.105 0.647 1.00 0.00 H new ATOM 112 N MET A 9 -7.661 -5.416 -0.452 1.00 0.00 N ATOM 113 CA MET A 9 -8.362 -6.687 -0.499 1.00 0.00 C ATOM 114 C MET A 9 -8.211 -7.347 -1.871 1.00 0.00 C ATOM 115 O MET A 9 -7.922 -8.539 -1.963 1.00 0.00 O ATOM 116 CB MET A 9 -9.846 -6.464 -0.201 1.00 0.00 C ATOM 117 CG MET A 9 -10.087 -6.316 1.302 1.00 0.00 C ATOM 118 SD MET A 9 -11.643 -7.067 1.750 1.00 0.00 S ATOM 119 CE MET A 9 -11.053 -8.479 2.669 1.00 0.00 C ATOM 0 H MET A 9 -7.448 -5.012 -1.364 1.00 0.00 H new ATOM 0 HA MET A 9 -7.927 -7.347 0.251 1.00 0.00 H new ATOM 0 HB2 MET A 9 -10.194 -5.570 -0.718 1.00 0.00 H new ATOM 0 HB3 MET A 9 -10.428 -7.302 -0.585 1.00 0.00 H new ATOM 0 HG2 MET A 9 -9.275 -6.786 1.857 1.00 0.00 H new ATOM 0 HG3 MET A 9 -10.091 -5.261 1.575 1.00 0.00 H new ATOM 0 HE1 MET A 9 -11.902 -9.062 3.025 1.00 0.00 H new ATOM 0 HE2 MET A 9 -10.432 -9.100 2.023 1.00 0.00 H new ATOM 0 HE3 MET A 9 -10.464 -8.139 3.521 1.00 0.00 H new ATOM 127 N GLY A 10 -8.413 -6.542 -2.905 1.00 0.00 N ATOM 128 CA GLY A 10 -8.302 -7.033 -4.268 1.00 0.00 C ATOM 129 C GLY A 10 -7.069 -7.923 -4.431 1.00 0.00 C ATOM 130 O GLY A 10 -7.125 -9.123 -4.167 1.00 0.00 O ATOM 0 H GLY A 10 -8.653 -5.554 -2.826 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.198 -7.596 -4.530 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.241 -6.191 -4.958 1.00 0.00 H new ATOM 134 N ALA A 11 -5.983 -7.301 -4.868 1.00 0.00 N ATOM 135 CA ALA A 11 -4.738 -8.023 -5.070 1.00 0.00 C ATOM 136 C ALA A 11 -3.641 -7.034 -5.469 1.00 0.00 C ATOM 137 O ALA A 11 -2.599 -6.963 -4.819 1.00 0.00 O ATOM 138 CB ALA A 11 -4.947 -9.117 -6.121 1.00 0.00 C ATOM 0 H ALA A 11 -5.940 -6.306 -5.088 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.423 -8.512 -4.148 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.013 -9.659 -6.273 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.716 -9.809 -5.778 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.260 -8.663 -7.061 1.00 0.00 H new ATOM 144 N THR A 12 -3.911 -6.296 -6.535 1.00 0.00 N ATOM 145 CA THR A 12 -2.960 -5.315 -7.028 1.00 0.00 C ATOM 146 C THR A 12 -2.689 -4.253 -5.960 1.00 0.00 C ATOM 147 O THR A 12 -1.535 -3.930 -5.680 1.00 0.00 O ATOM 148 CB THR A 12 -3.510 -4.737 -8.334 1.00 0.00 C ATOM 149 OG1 THR A 12 -4.733 -4.114 -7.950 1.00 0.00 O ATOM 150 CG2 THR A 12 -3.939 -5.825 -9.321 1.00 0.00 C ATOM 0 H THR A 12 -4.776 -6.358 -7.072 1.00 0.00 H new ATOM 0 HA THR A 12 -1.994 -5.772 -7.240 1.00 0.00 H new ATOM 0 HB THR A 12 -2.753 -4.104 -8.798 1.00 0.00 H new ATOM 0 HG1 THR A 12 -5.156 -3.711 -8.737 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.321 -5.361 -10.230 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.082 -6.452 -9.566 1.00 0.00 H new ATOM 0 HG23 THR A 12 -4.720 -6.438 -8.870 1.00 0.00 H new ATOM 158 N ALA A 13 -3.770 -3.739 -5.394 1.00 0.00 N ATOM 159 CA ALA A 13 -3.663 -2.720 -4.363 1.00 0.00 C ATOM 160 C ALA A 13 -2.496 -3.061 -3.435 1.00 0.00 C ATOM 161 O ALA A 13 -1.679 -2.199 -3.114 1.00 0.00 O ATOM 162 CB ALA A 13 -4.992 -2.610 -3.614 1.00 0.00 C ATOM 0 H ALA A 13 -4.725 -4.009 -5.629 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.458 -1.745 -4.806 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.912 -1.846 -2.841 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.782 -2.337 -4.313 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.230 -3.569 -3.153 1.00 0.00 H new ATOM 168 N ILE A 14 -2.455 -4.322 -3.026 1.00 0.00 N ATOM 169 CA ILE A 14 -1.403 -4.788 -2.140 1.00 0.00 C ATOM 170 C ILE A 14 -0.051 -4.290 -2.656 1.00 0.00 C ATOM 171 O ILE A 14 0.710 -3.671 -1.914 1.00 0.00 O ATOM 172 CB ILE A 14 -1.476 -6.307 -1.974 1.00 0.00 C ATOM 173 CG1 ILE A 14 -2.805 -6.726 -1.340 1.00 0.00 C ATOM 174 CG2 ILE A 14 -0.274 -6.830 -1.185 1.00 0.00 C ATOM 175 CD1 ILE A 14 -2.956 -8.248 -1.340 1.00 0.00 C ATOM 0 H ILE A 14 -3.134 -5.035 -3.293 1.00 0.00 H new ATOM 0 HA ILE A 14 -1.536 -4.375 -1.140 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.434 -6.762 -2.964 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.858 -6.352 -0.318 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.632 -6.275 -1.888 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.350 -7.912 -1.081 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.645 -6.580 -1.714 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.260 -6.371 -0.197 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.908 -8.519 -0.884 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.926 -8.617 -2.365 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -2.141 -8.694 -0.770 1.00 0.00 H new ATOM 186 N LYS A 15 0.206 -4.580 -3.923 1.00 0.00 N ATOM 187 CA LYS A 15 1.454 -4.169 -4.546 1.00 0.00 C ATOM 188 C LYS A 15 1.728 -2.702 -4.210 1.00 0.00 C ATOM 189 O LYS A 15 2.862 -2.331 -3.910 1.00 0.00 O ATOM 190 CB LYS A 15 1.424 -4.460 -6.048 1.00 0.00 C ATOM 191 CG LYS A 15 1.945 -3.265 -6.848 1.00 0.00 C ATOM 192 CD LYS A 15 0.860 -2.199 -7.011 1.00 0.00 C ATOM 193 CE LYS A 15 0.685 -1.816 -8.482 1.00 0.00 C ATOM 194 NZ LYS A 15 -0.689 -1.323 -8.729 1.00 0.00 N ATOM 0 H LYS A 15 -0.428 -5.094 -4.535 1.00 0.00 H new ATOM 0 HA LYS A 15 2.287 -4.749 -4.148 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.031 -5.339 -6.264 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.405 -4.693 -6.357 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.810 -2.834 -6.343 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.282 -3.599 -7.829 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.084 -2.572 -6.614 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.123 -1.315 -6.430 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.408 -1.046 -8.752 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.887 -2.680 -9.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.153 -1.929 -9.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.231 -1.347 -7.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.649 -0.346 -9.084 1.00 0.00 H new ATOM 204 N GLN A 16 0.670 -1.906 -4.270 1.00 0.00 N ATOM 205 CA GLN A 16 0.783 -0.487 -3.975 1.00 0.00 C ATOM 206 C GLN A 16 1.395 -0.281 -2.588 1.00 0.00 C ATOM 207 O GLN A 16 2.274 0.562 -2.413 1.00 0.00 O ATOM 208 CB GLN A 16 -0.576 0.205 -4.084 1.00 0.00 C ATOM 209 CG GLN A 16 -1.262 -0.138 -5.408 1.00 0.00 C ATOM 210 CD GLN A 16 -2.421 0.820 -5.689 1.00 0.00 C ATOM 211 OE1 GLN A 16 -3.584 0.498 -5.512 1.00 0.00 O ATOM 212 NE2 GLN A 16 -2.040 2.014 -6.138 1.00 0.00 N ATOM 0 H GLN A 16 -0.269 -2.217 -4.518 1.00 0.00 H new ATOM 0 HA GLN A 16 1.444 -0.033 -4.713 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -1.211 -0.100 -3.252 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -0.446 1.284 -4.007 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.538 -0.087 -6.221 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -1.632 -1.163 -5.375 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -1.049 2.219 -6.264 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -2.739 2.724 -6.356 1.00 0.00 H new ATOM 219 N VAL A 17 0.905 -1.063 -1.637 1.00 0.00 N ATOM 220 CA VAL A 17 1.391 -0.977 -0.272 1.00 0.00 C ATOM 221 C VAL A 17 2.912 -1.143 -0.265 1.00 0.00 C ATOM 222 O VAL A 17 3.603 -0.541 0.555 1.00 0.00 O ATOM 223 CB VAL A 17 0.674 -2.003 0.606 1.00 0.00 C ATOM 224 CG1 VAL A 17 1.313 -3.387 0.466 1.00 0.00 C ATOM 225 CG2 VAL A 17 0.652 -1.555 2.069 1.00 0.00 C ATOM 0 H VAL A 17 0.175 -1.760 -1.786 1.00 0.00 H new ATOM 0 HA VAL A 17 1.169 0.003 0.150 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.358 -2.074 0.262 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.784 -4.098 1.101 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.252 -3.713 -0.572 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.359 -3.337 0.770 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.136 -2.303 2.671 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.674 -1.441 2.430 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.130 -0.602 2.150 1.00 0.00 H new ATOM 235 N LYS A 18 3.390 -1.963 -1.190 1.00 0.00 N ATOM 236 CA LYS A 18 4.816 -2.217 -1.301 1.00 0.00 C ATOM 237 C LYS A 18 5.528 -0.927 -1.710 1.00 0.00 C ATOM 238 O LYS A 18 6.639 -0.655 -1.253 1.00 0.00 O ATOM 239 CB LYS A 18 5.079 -3.391 -2.246 1.00 0.00 C ATOM 240 CG LYS A 18 6.264 -3.097 -3.169 1.00 0.00 C ATOM 241 CD LYS A 18 5.814 -2.320 -4.407 1.00 0.00 C ATOM 242 CE LYS A 18 5.518 -3.267 -5.572 1.00 0.00 C ATOM 243 NZ LYS A 18 6.773 -3.845 -6.102 1.00 0.00 N ATOM 0 H LYS A 18 2.814 -2.460 -1.870 1.00 0.00 H new ATOM 0 HA LYS A 18 5.226 -2.516 -0.337 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.280 -4.292 -1.666 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.189 -3.589 -2.843 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.017 -2.523 -2.629 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.734 -4.032 -3.473 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.923 -1.738 -4.171 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.590 -1.612 -4.698 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.855 -4.066 -5.240 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.996 -2.728 -6.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.626 -4.153 -7.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.525 -3.127 -6.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.051 -4.662 -5.522 1.00 0.00 H new ATOM 253 N LYS A 19 4.862 -0.165 -2.565 1.00 0.00 N ATOM 254 CA LYS A 19 5.418 1.090 -3.040 1.00 0.00 C ATOM 255 C LYS A 19 5.517 2.073 -1.873 1.00 0.00 C ATOM 256 O LYS A 19 6.233 3.071 -1.955 1.00 0.00 O ATOM 257 CB LYS A 19 4.607 1.621 -4.224 1.00 0.00 C ATOM 258 CG LYS A 19 4.350 3.123 -4.083 1.00 0.00 C ATOM 259 CD LYS A 19 3.242 3.396 -3.064 1.00 0.00 C ATOM 260 CE LYS A 19 1.919 3.711 -3.764 1.00 0.00 C ATOM 261 NZ LYS A 19 1.876 5.131 -4.178 1.00 0.00 N ATOM 0 H LYS A 19 3.942 -0.393 -2.941 1.00 0.00 H new ATOM 0 HA LYS A 19 6.429 0.940 -3.417 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.143 1.426 -5.153 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.657 1.090 -4.286 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.266 3.625 -3.772 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.070 3.540 -5.050 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.117 2.528 -2.416 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.528 4.232 -2.426 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.800 3.068 -4.636 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.086 3.496 -3.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.971 5.327 -4.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.967 5.740 -3.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.659 5.325 -4.834 1.00 0.00 H new ATOM 271 N LEU A 20 4.789 1.758 -0.811 1.00 0.00 N ATOM 272 CA LEU A 20 4.785 2.602 0.371 1.00 0.00 C ATOM 273 C LEU A 20 5.785 2.049 1.389 1.00 0.00 C ATOM 274 O LEU A 20 6.164 2.742 2.332 1.00 0.00 O ATOM 275 CB LEU A 20 3.365 2.749 0.921 1.00 0.00 C ATOM 276 CG LEU A 20 3.065 1.991 2.217 1.00 0.00 C ATOM 277 CD1 LEU A 20 3.761 2.649 3.409 1.00 0.00 C ATOM 278 CD2 LEU A 20 1.558 1.854 2.435 1.00 0.00 C ATOM 0 H LEU A 20 4.198 0.929 -0.745 1.00 0.00 H new ATOM 0 HA LEU A 20 5.110 3.612 0.119 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.170 3.808 1.089 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.664 2.413 0.157 1.00 0.00 H new ATOM 0 HG LEU A 20 3.469 0.983 2.126 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.532 2.092 4.317 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.839 2.650 3.246 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.409 3.675 3.515 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.372 1.312 3.362 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.108 2.845 2.498 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.118 1.308 1.601 1.00 0.00 H new ATOM 289 N PHE A 21 6.182 0.805 1.165 1.00 0.00 N ATOM 290 CA PHE A 21 7.130 0.151 2.051 1.00 0.00 C ATOM 291 C PHE A 21 8.482 0.868 2.034 1.00 0.00 C ATOM 292 O PHE A 21 9.289 0.701 2.947 1.00 0.00 O ATOM 293 CB PHE A 21 7.317 -1.276 1.531 1.00 0.00 C ATOM 294 CG PHE A 21 7.199 -2.352 2.612 1.00 0.00 C ATOM 295 CD1 PHE A 21 6.020 -2.535 3.264 1.00 0.00 C ATOM 296 CD2 PHE A 21 8.275 -3.126 2.920 1.00 0.00 C ATOM 297 CE1 PHE A 21 5.911 -3.534 4.268 1.00 0.00 C ATOM 298 CE2 PHE A 21 8.165 -4.126 3.923 1.00 0.00 C ATOM 299 CZ PHE A 21 6.986 -4.309 4.576 1.00 0.00 C ATOM 0 H PHE A 21 5.864 0.233 0.383 1.00 0.00 H new ATOM 0 HA PHE A 21 6.754 0.166 3.074 1.00 0.00 H new ATOM 0 HB2 PHE A 21 6.574 -1.470 0.757 1.00 0.00 H new ATOM 0 HB3 PHE A 21 8.297 -1.355 1.060 1.00 0.00 H new ATOM 0 HD1 PHE A 21 5.166 -1.921 3.019 1.00 0.00 H new ATOM 0 HD2 PHE A 21 9.212 -2.980 2.402 1.00 0.00 H new ATOM 0 HE1 PHE A 21 4.975 -3.678 4.787 1.00 0.00 H new ATOM 0 HE2 PHE A 21 9.018 -4.741 4.167 1.00 0.00 H new ATOM 0 HZ PHE A 21 6.903 -5.069 5.339 1.00 0.00 H new ATOM 308 N LYS A 22 8.685 1.653 0.986 1.00 0.00 N ATOM 309 CA LYS A 22 9.925 2.397 0.838 1.00 0.00 C ATOM 310 C LYS A 22 10.007 3.466 1.930 1.00 0.00 C ATOM 311 O LYS A 22 11.023 4.146 2.063 1.00 0.00 O ATOM 312 CB LYS A 22 10.048 2.956 -0.581 1.00 0.00 C ATOM 313 CG LYS A 22 8.678 3.355 -1.133 1.00 0.00 C ATOM 314 CD LYS A 22 7.914 4.224 -0.132 1.00 0.00 C ATOM 315 CE LYS A 22 8.637 5.551 0.106 1.00 0.00 C ATOM 316 NZ LYS A 22 9.247 6.041 -1.150 1.00 0.00 N ATOM 0 H LYS A 22 8.012 1.790 0.232 1.00 0.00 H new ATOM 0 HA LYS A 22 10.783 1.738 0.972 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.710 3.822 -0.578 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.503 2.209 -1.232 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.804 3.898 -2.070 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.099 2.460 -1.359 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.908 4.416 -0.505 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.807 3.689 0.812 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.934 6.291 0.489 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.408 5.421 0.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.447 7.058 -1.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.134 5.528 -1.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.590 5.882 -1.940 1.00 0.00 H new ATOM 326 N LYS A 23 8.924 3.579 2.684 1.00 0.00 N ATOM 327 CA LYS A 23 8.860 4.553 3.760 1.00 0.00 C ATOM 328 C LYS A 23 8.681 3.824 5.094 1.00 0.00 C ATOM 329 O LYS A 23 9.099 4.320 6.138 1.00 0.00 O ATOM 330 CB LYS A 23 7.775 5.594 3.478 1.00 0.00 C ATOM 331 CG LYS A 23 6.379 4.994 3.659 1.00 0.00 C ATOM 332 CD LYS A 23 5.515 5.877 4.563 1.00 0.00 C ATOM 333 CE LYS A 23 4.941 7.062 3.784 1.00 0.00 C ATOM 334 NZ LYS A 23 3.577 6.753 3.302 1.00 0.00 N ATOM 0 H LYS A 23 8.084 3.012 2.571 1.00 0.00 H new ATOM 0 HA LYS A 23 9.795 5.110 3.824 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.899 6.444 4.148 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.884 5.971 2.461 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.898 4.882 2.687 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.461 3.996 4.090 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.702 5.286 4.985 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.112 6.241 5.399 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.916 7.946 4.421 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.588 7.296 2.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.202 7.568 2.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.609 5.922 2.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.959 6.552 4.114 1.00 0.00 H new ATOM 344 N TRP A 24 8.058 2.658 5.013 1.00 0.00 N ATOM 345 CA TRP A 24 7.817 1.854 6.200 1.00 0.00 C ATOM 346 C TRP A 24 9.081 1.039 6.483 1.00 0.00 C ATOM 347 O TRP A 24 9.786 0.639 5.558 1.00 0.00 O ATOM 348 CB TRP A 24 6.570 0.985 6.031 1.00 0.00 C ATOM 349 CG TRP A 24 5.259 1.714 6.329 1.00 0.00 C ATOM 350 CD1 TRP A 24 5.086 3.003 6.650 1.00 0.00 C ATOM 351 CD2 TRP A 24 3.934 1.140 6.318 1.00 0.00 C ATOM 352 NE1 TRP A 24 3.752 3.301 6.847 1.00 0.00 N ATOM 353 CE2 TRP A 24 3.031 2.131 6.639 1.00 0.00 C ATOM 354 CE3 TRP A 24 3.514 -0.175 6.047 1.00 0.00 C ATOM 355 CZ2 TRP A 24 1.650 1.914 6.719 1.00 0.00 C ATOM 356 CZ3 TRP A 24 2.131 -0.376 6.131 1.00 0.00 C ATOM 357 CH2 TRP A 24 1.208 0.613 6.452 1.00 0.00 C ATOM 0 H TRP A 24 7.713 2.250 4.144 1.00 0.00 H new ATOM 0 HA TRP A 24 7.612 2.490 7.061 1.00 0.00 H new ATOM 0 HB2 TRP A 24 6.539 0.606 5.009 1.00 0.00 H new ATOM 0 HB3 TRP A 24 6.651 0.120 6.689 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.889 3.719 6.743 1.00 0.00 H new ATOM 0 HE1 TRP A 24 3.367 4.211 7.099 1.00 0.00 H new ATOM 0 HE3 TRP A 24 4.204 -0.967 5.794 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 0.963 2.708 6.973 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.755 -1.369 5.933 1.00 0.00 H new ATOM 0 HH2 TRP A 24 0.155 0.378 6.495 1.00 0.00 H new ATOM 367 N GLY A 25 9.329 0.817 7.765 1.00 0.00 N ATOM 368 CA GLY A 25 10.494 0.056 8.181 1.00 0.00 C ATOM 369 C GLY A 25 11.738 0.947 8.239 1.00 0.00 C ATOM 370 O GLY A 25 11.628 2.171 8.257 1.00 0.00 O ATOM 0 H GLY A 25 8.743 1.151 8.530 1.00 0.00 H new ATOM 0 HA2 GLY A 25 10.313 -0.387 9.161 1.00 0.00 H new ATOM 0 HA3 GLY A 25 10.663 -0.766 7.486 1.00 0.00 H new ATOM 374 N TRP A 26 12.892 0.295 8.268 1.00 0.00 N ATOM 375 CA TRP A 26 14.155 1.013 8.323 1.00 0.00 C ATOM 376 C TRP A 26 14.211 1.964 7.126 1.00 0.00 C ATOM 377 O TRP A 26 15.070 2.842 7.066 1.00 0.00 O ATOM 378 CB TRP A 26 15.335 0.041 8.372 1.00 0.00 C ATOM 379 CG TRP A 26 15.468 -0.839 7.128 1.00 0.00 C ATOM 380 CD1 TRP A 26 14.503 -1.218 6.278 1.00 0.00 C ATOM 381 CD2 TRP A 26 16.681 -1.439 6.625 1.00 0.00 C ATOM 382 NE1 TRP A 26 15.003 -2.016 5.269 1.00 0.00 N ATOM 383 CE2 TRP A 26 16.369 -2.154 5.486 1.00 0.00 C ATOM 384 CE3 TRP A 26 17.996 -1.379 7.115 1.00 0.00 C ATOM 385 CZ2 TRP A 26 17.320 -2.864 4.742 1.00 0.00 C ATOM 386 CZ3 TRP A 26 18.935 -2.094 6.361 1.00 0.00 C ATOM 387 CH2 TRP A 26 18.638 -2.819 5.212 1.00 0.00 C ATOM 0 H TRP A 26 12.979 -0.721 8.254 1.00 0.00 H new ATOM 0 HA TRP A 26 14.225 1.602 9.237 1.00 0.00 H new ATOM 0 HB2 TRP A 26 16.256 0.610 8.502 1.00 0.00 H new ATOM 0 HB3 TRP A 26 15.229 -0.599 9.248 1.00 0.00 H new ATOM 0 HD1 TRP A 26 13.465 -0.935 6.371 1.00 0.00 H new ATOM 0 HE1 TRP A 26 14.468 -2.429 4.505 1.00 0.00 H new ATOM 0 HE3 TRP A 26 18.262 -0.825 8.003 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 17.051 -3.416 3.854 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 19.962 -2.081 6.695 1.00 0.00 H new ATOM 0 HH2 TRP A 26 19.420 -3.345 4.685 1.00 0.00 H new TER 397 TRP A 26