USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 320 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS :FLIP no HD1:sc= -12.5! C(o=-15!,f=-12!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 174:sc= 0 (180deg=-0.0399) USER MOD Single : A 22 ASN :FLIP amide:sc= -0.923 F(o=-2.4!,f=-0.92) USER MOD Single : B 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 5 TYR OH : rot 180:sc= 0 USER MOD Single : B 7 HIS : no HE2:sc= -6.97! C(o=-7!,f=-7.8!) USER MOD Single : B 8 SER OG : rot 180:sc= 0 USER MOD Single : B 10 LYS NZ :NH3+ 157:sc= -0.0573 (180deg=-0.433) USER MOD Single : B 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N GLY A 3 -4.289 11.352 4.379 1.00 0.00 N ATOM 30 CA GLY A 3 -3.417 11.293 5.588 1.00 0.00 C ATOM 31 C GLY A 3 -3.038 9.840 5.867 1.00 0.00 C ATOM 32 O GLY A 3 -2.609 9.491 6.949 1.00 0.00 O ATOM 0 HA2 GLY A 3 -2.519 11.892 5.433 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.938 11.716 6.447 1.00 0.00 H new ATOM 36 N LYS A 4 -3.194 8.992 4.890 1.00 0.00 N ATOM 37 CA LYS A 4 -2.847 7.556 5.068 1.00 0.00 C ATOM 38 C LYS A 4 -2.091 7.084 3.829 1.00 0.00 C ATOM 39 O LYS A 4 -1.118 6.359 3.911 1.00 0.00 O ATOM 40 CB LYS A 4 -4.131 6.740 5.208 1.00 0.00 C ATOM 41 CG LYS A 4 -3.782 5.293 5.548 1.00 0.00 C ATOM 42 CD LYS A 4 -4.021 5.049 7.039 1.00 0.00 C ATOM 43 CE LYS A 4 -5.336 4.290 7.227 1.00 0.00 C ATOM 44 NZ LYS A 4 -5.612 4.129 8.682 1.00 0.00 N ATOM 0 H LYS A 4 -3.551 9.236 3.966 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.233 7.427 5.959 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.762 7.166 5.988 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.702 6.779 4.280 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.391 4.611 4.955 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.741 5.090 5.297 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.195 4.477 7.462 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.057 5.999 7.573 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.152 4.831 6.749 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.277 3.313 6.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.506 3.613 8.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.837 3.595 9.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.686 5.066 9.127 1.00 0.00 H new ATOM 58 N TYR A 5 -2.541 7.498 2.681 1.00 0.00 N ATOM 59 CA TYR A 5 -1.883 7.100 1.416 1.00 0.00 C ATOM 60 C TYR A 5 -0.523 7.779 1.305 1.00 0.00 C ATOM 61 O TYR A 5 0.368 7.304 0.630 1.00 0.00 O ATOM 62 CB TYR A 5 -2.769 7.537 0.260 1.00 0.00 C ATOM 63 CG TYR A 5 -4.209 7.237 0.593 1.00 0.00 C ATOM 64 CD1 TYR A 5 -4.639 5.909 0.737 1.00 0.00 C ATOM 65 CD2 TYR A 5 -5.116 8.289 0.759 1.00 0.00 C ATOM 66 CE1 TYR A 5 -5.977 5.640 1.047 1.00 0.00 C ATOM 67 CE2 TYR A 5 -6.453 8.018 1.070 1.00 0.00 C ATOM 68 CZ TYR A 5 -6.883 6.694 1.214 1.00 0.00 C ATOM 69 OH TYR A 5 -8.203 6.427 1.520 1.00 0.00 O ATOM 0 H TYR A 5 -3.352 8.106 2.567 1.00 0.00 H new ATOM 0 HA TYR A 5 -1.738 6.020 1.393 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.642 8.603 0.073 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.479 7.016 -0.652 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -3.939 5.096 0.609 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -4.784 9.311 0.647 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.311 4.619 1.157 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.153 8.830 1.199 1.00 0.00 H new ATOM 0 HH TYR A 5 -8.697 7.270 1.603 1.00 0.00 H new ATOM 79 N LEU A 6 -0.356 8.890 1.961 1.00 0.00 N ATOM 80 CA LEU A 6 0.945 9.603 1.892 1.00 0.00 C ATOM 81 C LEU A 6 1.630 9.533 3.247 1.00 0.00 C ATOM 82 O LEU A 6 2.482 10.337 3.568 1.00 0.00 O ATOM 83 CB LEU A 6 0.687 11.067 1.534 1.00 0.00 C ATOM 84 CG LEU A 6 0.531 11.229 0.019 1.00 0.00 C ATOM 85 CD1 LEU A 6 1.909 11.439 -0.609 1.00 0.00 C ATOM 86 CD2 LEU A 6 -0.123 9.977 -0.586 1.00 0.00 C ATOM 0 H LEU A 6 -1.066 9.335 2.543 1.00 0.00 H new ATOM 0 HA LEU A 6 1.582 9.141 1.138 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.214 11.417 2.038 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.512 11.685 1.889 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.105 12.091 -0.184 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.803 11.555 -1.688 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.367 12.336 -0.191 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.541 10.576 -0.397 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.228 10.106 -1.663 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.501 9.107 -0.384 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.107 9.829 -0.141 1.00 0.00 H new ATOM 98 N HIS A 7 1.248 8.593 4.059 1.00 0.00 N ATOM 99 CA HIS A 7 1.868 8.499 5.409 1.00 0.00 C ATOM 100 C HIS A 7 1.851 7.049 5.903 1.00 0.00 C ATOM 101 O HIS A 7 2.699 6.645 6.673 1.00 0.00 O ATOM 102 CB HIS A 7 1.084 9.396 6.376 1.00 0.00 C ATOM 103 CG HIS A 7 0.485 10.542 5.601 1.00 0.00 C ATOM 104 ND1 HIS A 7 -0.565 10.593 4.719 1.00 0.00 N flip ATOM 105 CD2 HIS A 7 1.008 11.825 5.642 1.00 0.00 C flip ATOM 106 CE1 HIS A 7 -0.693 11.883 4.215 1.00 0.00 C flip ATOM 107 NE2 HIS A 7 0.278 12.585 4.801 1.00 0.00 N flip ATOM 0 H HIS A 7 0.539 7.890 3.851 1.00 0.00 H new ATOM 0 HA HIS A 7 2.906 8.829 5.358 1.00 0.00 H new ATOM 0 HB2 HIS A 7 0.299 8.823 6.869 1.00 0.00 H new ATOM 0 HB3 HIS A 7 1.743 9.773 7.158 1.00 0.00 H new ATOM 0 HD2 HIS A 7 1.846 12.155 6.238 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -1.422 12.240 3.502 1.00 0.00 H new ATOM 0 HE2 HIS A 7 0.448 13.577 4.633 1.00 0.00 H new ATOM 115 N SER A 8 0.902 6.255 5.478 1.00 0.00 N ATOM 116 CA SER A 8 0.871 4.843 5.948 1.00 0.00 C ATOM 117 C SER A 8 0.719 3.895 4.763 1.00 0.00 C ATOM 118 O SER A 8 0.728 2.690 4.919 1.00 0.00 O ATOM 119 CB SER A 8 -0.301 4.653 6.910 1.00 0.00 C ATOM 120 OG SER A 8 0.194 4.547 8.238 1.00 0.00 O ATOM 0 H SER A 8 0.157 6.521 4.834 1.00 0.00 H new ATOM 0 HA SER A 8 1.807 4.619 6.460 1.00 0.00 H new ATOM 0 HB2 SER A 8 -0.990 5.494 6.833 1.00 0.00 H new ATOM 0 HB3 SER A 8 -0.862 3.756 6.646 1.00 0.00 H new ATOM 0 HG SER A 8 -0.555 4.427 8.858 1.00 0.00 H new ATOM 126 N ALA A 9 0.590 4.416 3.579 1.00 0.00 N ATOM 127 CA ALA A 9 0.452 3.521 2.401 1.00 0.00 C ATOM 128 C ALA A 9 1.829 3.257 1.814 1.00 0.00 C ATOM 129 O ALA A 9 2.299 2.140 1.794 1.00 0.00 O ATOM 130 CB ALA A 9 -0.416 4.183 1.339 1.00 0.00 C ATOM 0 H ALA A 9 0.574 5.415 3.376 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.012 2.586 2.716 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.510 3.518 0.480 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.404 4.386 1.751 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.045 5.119 1.024 1.00 0.00 H new ATOM 136 N LYS A 10 2.472 4.284 1.327 1.00 0.00 N ATOM 137 CA LYS A 10 3.829 4.108 0.722 1.00 0.00 C ATOM 138 C LYS A 10 4.627 3.051 1.493 1.00 0.00 C ATOM 139 O LYS A 10 5.240 2.181 0.909 1.00 0.00 O ATOM 140 CB LYS A 10 4.587 5.433 0.768 1.00 0.00 C ATOM 141 CG LYS A 10 5.003 5.831 -0.648 1.00 0.00 C ATOM 142 CD LYS A 10 6.364 6.530 -0.602 1.00 0.00 C ATOM 143 CE LYS A 10 6.271 7.765 0.296 1.00 0.00 C ATOM 144 NZ LYS A 10 7.520 8.567 0.165 1.00 0.00 N ATOM 0 H LYS A 10 2.117 5.240 1.321 1.00 0.00 H new ATOM 0 HA LYS A 10 3.708 3.782 -0.311 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.959 6.209 1.206 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.467 5.339 1.404 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.057 4.948 -1.285 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.256 6.494 -1.085 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.123 5.847 -0.222 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.670 6.820 -1.607 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.407 8.368 0.016 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.126 7.464 1.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.459 9.407 0.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.335 7.989 0.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.639 8.865 -0.824 1.00 0.00 H new ATOM 158 N LYS A 11 4.628 3.115 2.798 1.00 0.00 N ATOM 159 CA LYS A 11 5.394 2.105 3.584 1.00 0.00 C ATOM 160 C LYS A 11 5.010 0.705 3.111 1.00 0.00 C ATOM 161 O LYS A 11 5.814 -0.014 2.552 1.00 0.00 O ATOM 162 CB LYS A 11 5.064 2.250 5.071 1.00 0.00 C ATOM 163 CG LYS A 11 5.528 3.620 5.569 1.00 0.00 C ATOM 164 CD LYS A 11 4.757 3.988 6.839 1.00 0.00 C ATOM 165 CE LYS A 11 5.595 3.636 8.068 1.00 0.00 C ATOM 166 NZ LYS A 11 5.590 4.784 9.019 1.00 0.00 N ATOM 0 H LYS A 11 4.136 3.817 3.350 1.00 0.00 H new ATOM 0 HA LYS A 11 6.462 2.263 3.437 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.991 2.139 5.228 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.553 1.460 5.641 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.599 3.601 5.773 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.363 4.374 4.799 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.523 5.053 6.839 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.808 3.453 6.868 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.193 2.747 8.553 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.617 3.402 7.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.160 4.545 9.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.993 5.622 8.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.613 4.987 9.313 1.00 0.00 H new ATOM 180 N PHE A 12 3.784 0.315 3.319 1.00 0.00 N ATOM 181 CA PHE A 12 3.354 -1.034 2.866 1.00 0.00 C ATOM 182 C PHE A 12 3.277 -1.026 1.341 1.00 0.00 C ATOM 183 O PHE A 12 3.360 -2.050 0.696 1.00 0.00 O ATOM 184 CB PHE A 12 1.978 -1.359 3.454 1.00 0.00 C ATOM 185 CG PHE A 12 1.932 -0.916 4.896 1.00 0.00 C ATOM 186 CD1 PHE A 12 3.081 -1.003 5.691 1.00 0.00 C ATOM 187 CD2 PHE A 12 0.741 -0.417 5.438 1.00 0.00 C ATOM 188 CE1 PHE A 12 3.039 -0.593 7.029 1.00 0.00 C ATOM 189 CE2 PHE A 12 0.699 -0.006 6.776 1.00 0.00 C ATOM 190 CZ PHE A 12 1.848 -0.094 7.571 1.00 0.00 C ATOM 0 H PHE A 12 3.064 0.870 3.781 1.00 0.00 H new ATOM 0 HA PHE A 12 4.065 -1.789 3.200 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.198 -0.856 2.882 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.784 -2.429 3.384 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.000 -1.386 5.272 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.145 -0.349 4.824 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.925 -0.662 7.643 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.219 0.379 7.194 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.816 0.223 8.603 1.00 0.00 H new ATOM 200 N GLY A 13 3.125 0.132 0.760 1.00 0.00 N ATOM 201 CA GLY A 13 3.048 0.222 -0.723 1.00 0.00 C ATOM 202 C GLY A 13 4.264 -0.475 -1.328 1.00 0.00 C ATOM 203 O GLY A 13 4.186 -1.085 -2.377 1.00 0.00 O ATOM 0 H GLY A 13 3.051 1.023 1.252 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.130 -0.244 -1.081 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.018 1.266 -1.036 1.00 0.00 H new ATOM 207 N LYS A 14 5.389 -0.381 -0.678 1.00 0.00 N ATOM 208 CA LYS A 14 6.614 -1.030 -1.219 1.00 0.00 C ATOM 209 C LYS A 14 6.751 -2.451 -0.664 1.00 0.00 C ATOM 210 O LYS A 14 7.338 -3.313 -1.287 1.00 0.00 O ATOM 211 CB LYS A 14 7.838 -0.208 -0.815 1.00 0.00 C ATOM 212 CG LYS A 14 7.864 1.095 -1.616 1.00 0.00 C ATOM 213 CD LYS A 14 9.252 1.728 -1.519 1.00 0.00 C ATOM 214 CE LYS A 14 9.954 1.629 -2.874 1.00 0.00 C ATOM 215 NZ LYS A 14 11.308 2.243 -2.778 1.00 0.00 N ATOM 0 H LYS A 14 5.513 0.117 0.204 1.00 0.00 H new ATOM 0 HA LYS A 14 6.541 -1.081 -2.305 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.807 0.009 0.253 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.749 -0.778 -0.998 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.615 0.898 -2.659 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.111 1.784 -1.233 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.167 2.772 -1.217 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.841 1.222 -0.754 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.037 0.585 -3.177 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.366 2.137 -3.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.786 2.176 -3.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 11.217 3.243 -2.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.867 1.739 -2.060 1.00 0.00 H new ATOM 229 N ALA A 15 6.223 -2.707 0.502 1.00 0.00 N ATOM 230 CA ALA A 15 6.340 -4.075 1.085 1.00 0.00 C ATOM 231 C ALA A 15 5.126 -4.918 0.687 1.00 0.00 C ATOM 232 O ALA A 15 5.257 -6.045 0.254 1.00 0.00 O ATOM 233 CB ALA A 15 6.408 -3.976 2.608 1.00 0.00 C ATOM 0 H ALA A 15 5.717 -2.031 1.075 1.00 0.00 H new ATOM 0 HA ALA A 15 7.246 -4.547 0.706 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.493 -4.976 3.034 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.276 -3.383 2.896 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.503 -3.498 2.982 1.00 0.00 H new ATOM 239 N TRP A 16 3.946 -4.383 0.835 1.00 0.00 N ATOM 240 CA TRP A 16 2.726 -5.150 0.474 1.00 0.00 C ATOM 241 C TRP A 16 2.780 -5.525 -1.008 1.00 0.00 C ATOM 242 O TRP A 16 2.464 -6.633 -1.391 1.00 0.00 O ATOM 243 CB TRP A 16 1.487 -4.292 0.787 1.00 0.00 C ATOM 244 CG TRP A 16 1.018 -3.547 -0.427 1.00 0.00 C ATOM 245 CD1 TRP A 16 1.017 -2.205 -0.572 1.00 0.00 C ATOM 246 CD2 TRP A 16 0.468 -4.088 -1.649 1.00 0.00 C ATOM 247 NE1 TRP A 16 0.521 -1.892 -1.826 1.00 0.00 N ATOM 248 CE2 TRP A 16 0.166 -3.024 -2.528 1.00 0.00 C ATOM 249 CE3 TRP A 16 0.217 -5.392 -2.074 1.00 0.00 C ATOM 250 CZ2 TRP A 16 -0.373 -3.254 -3.793 1.00 0.00 C ATOM 251 CZ3 TRP A 16 -0.325 -5.633 -3.341 1.00 0.00 C ATOM 252 CH2 TRP A 16 -0.619 -4.566 -4.203 1.00 0.00 C ATOM 0 H TRP A 16 3.776 -3.443 1.192 1.00 0.00 H new ATOM 0 HA TRP A 16 2.669 -6.071 1.055 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.684 -4.930 1.157 1.00 0.00 H new ATOM 0 HB3 TRP A 16 1.724 -3.584 1.582 1.00 0.00 H new ATOM 0 HD1 TRP A 16 1.349 -1.492 0.169 1.00 0.00 H new ATOM 0 HE1 TRP A 16 0.430 -0.942 -2.186 1.00 0.00 H new ATOM 0 HE3 TRP A 16 0.443 -6.222 -1.421 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -0.598 -2.426 -4.449 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -0.518 -6.647 -3.658 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -1.034 -4.759 -5.181 1.00 0.00 H new ATOM 263 N VAL A 17 3.169 -4.617 -1.852 1.00 0.00 N ATOM 264 CA VAL A 17 3.228 -4.954 -3.296 1.00 0.00 C ATOM 265 C VAL A 17 4.352 -5.968 -3.509 1.00 0.00 C ATOM 266 O VAL A 17 4.147 -7.032 -4.058 1.00 0.00 O ATOM 267 CB VAL A 17 3.454 -3.670 -4.118 1.00 0.00 C ATOM 268 CG1 VAL A 17 4.937 -3.483 -4.465 1.00 0.00 C ATOM 269 CG2 VAL A 17 2.635 -3.757 -5.407 1.00 0.00 C ATOM 0 H VAL A 17 3.446 -3.666 -1.609 1.00 0.00 H new ATOM 0 HA VAL A 17 2.290 -5.396 -3.631 1.00 0.00 H new ATOM 0 HB VAL A 17 3.137 -2.814 -3.522 1.00 0.00 H new ATOM 0 HG11 VAL A 17 5.062 -2.569 -5.045 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.520 -3.413 -3.546 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.284 -4.334 -5.051 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.788 -2.853 -5.997 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.955 -4.625 -5.984 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.578 -3.855 -5.160 1.00 0.00 H new ATOM 279 N GLY A 18 5.531 -5.675 -3.038 1.00 0.00 N ATOM 280 CA GLY A 18 6.637 -6.656 -3.185 1.00 0.00 C ATOM 281 C GLY A 18 6.165 -7.997 -2.618 1.00 0.00 C ATOM 282 O GLY A 18 6.734 -9.035 -2.884 1.00 0.00 O ATOM 0 H GLY A 18 5.774 -4.806 -2.562 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.913 -6.763 -4.234 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.525 -6.310 -2.655 1.00 0.00 H new ATOM 286 N GLU A 19 5.110 -7.973 -1.843 1.00 0.00 N ATOM 287 CA GLU A 19 4.566 -9.215 -1.260 1.00 0.00 C ATOM 288 C GLU A 19 3.601 -9.827 -2.264 1.00 0.00 C ATOM 289 O GLU A 19 3.882 -10.832 -2.885 1.00 0.00 O ATOM 290 CB GLU A 19 3.817 -8.853 0.031 1.00 0.00 C ATOM 291 CG GLU A 19 2.726 -9.881 0.324 1.00 0.00 C ATOM 292 CD GLU A 19 3.287 -11.294 0.150 1.00 0.00 C ATOM 293 OE1 GLU A 19 4.385 -11.536 0.622 1.00 0.00 O ATOM 294 OE2 GLU A 19 2.609 -12.108 -0.456 1.00 0.00 O ATOM 0 H GLU A 19 4.601 -7.125 -1.591 1.00 0.00 H new ATOM 0 HA GLU A 19 5.360 -9.926 -1.034 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.518 -8.810 0.865 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.374 -7.862 -0.064 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.353 -9.750 1.340 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.881 -9.730 -0.348 1.00 0.00 H new ATOM 301 N ILE A 20 2.457 -9.225 -2.426 1.00 0.00 N ATOM 302 CA ILE A 20 1.478 -9.778 -3.389 1.00 0.00 C ATOM 303 C ILE A 20 1.982 -9.566 -4.813 1.00 0.00 C ATOM 304 O ILE A 20 1.965 -10.463 -5.632 1.00 0.00 O ATOM 305 CB ILE A 20 0.148 -9.063 -3.220 1.00 0.00 C ATOM 306 CG1 ILE A 20 -0.489 -9.477 -1.896 1.00 0.00 C ATOM 307 CG2 ILE A 20 -0.789 -9.427 -4.373 1.00 0.00 C ATOM 308 CD1 ILE A 20 -1.650 -8.534 -1.575 1.00 0.00 C ATOM 0 H ILE A 20 2.163 -8.381 -1.935 1.00 0.00 H new ATOM 0 HA ILE A 20 1.352 -10.844 -3.203 1.00 0.00 H new ATOM 0 HB ILE A 20 0.318 -7.986 -3.223 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.847 -10.505 -1.957 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.252 -9.445 -1.097 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.741 -8.911 -4.245 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.337 -9.126 -5.318 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.958 -10.504 -4.378 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.107 -8.828 -0.630 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.278 -7.512 -1.496 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.394 -8.589 -2.370 1.00 0.00 H new ATOM 320 N MET A 21 2.423 -8.379 -5.116 1.00 0.00 N ATOM 321 CA MET A 21 2.919 -8.099 -6.487 1.00 0.00 C ATOM 322 C MET A 21 3.961 -9.149 -6.883 1.00 0.00 C ATOM 323 O MET A 21 4.203 -9.382 -8.050 1.00 0.00 O ATOM 324 CB MET A 21 3.545 -6.705 -6.521 1.00 0.00 C ATOM 325 CG MET A 21 3.106 -5.984 -7.790 1.00 0.00 C ATOM 326 SD MET A 21 4.540 -5.197 -8.566 1.00 0.00 S ATOM 327 CE MET A 21 4.828 -6.455 -9.836 1.00 0.00 C ATOM 0 H MET A 21 2.461 -7.590 -4.471 1.00 0.00 H new ATOM 0 HA MET A 21 2.089 -8.140 -7.193 1.00 0.00 H new ATOM 0 HB2 MET A 21 3.241 -6.136 -5.642 1.00 0.00 H new ATOM 0 HB3 MET A 21 4.632 -6.781 -6.490 1.00 0.00 H new ATOM 0 HG2 MET A 21 2.647 -6.690 -8.482 1.00 0.00 H new ATOM 0 HG3 MET A 21 2.351 -5.235 -7.552 1.00 0.00 H new ATOM 0 HE1 MET A 21 5.616 -6.118 -10.510 1.00 0.00 H new ATOM 0 HE2 MET A 21 5.131 -7.388 -9.361 1.00 0.00 H new ATOM 0 HE3 MET A 21 3.911 -6.617 -10.402 1.00 0.00 H new ATOM 337 N ASN A 22 4.577 -9.790 -5.925 1.00 0.00 N ATOM 338 CA ASN A 22 5.594 -10.826 -6.267 1.00 0.00 C ATOM 339 C ASN A 22 4.969 -12.216 -6.140 1.00 0.00 C ATOM 340 O ASN A 22 5.417 -13.167 -6.748 1.00 0.00 O ATOM 341 CB ASN A 22 6.786 -10.711 -5.315 1.00 0.00 C ATOM 342 CG ASN A 22 7.689 -9.560 -5.764 1.00 0.00 C ATOM 343 OD1 ASN A 22 7.211 -8.345 -5.796 1.00 0.00 O flip ATOM 344 ND2 ASN A 22 8.841 -9.766 -6.088 1.00 0.00 N flip ATOM 0 H ASN A 22 4.421 -9.642 -4.928 1.00 0.00 H new ATOM 0 HA ASN A 22 5.935 -10.674 -7.291 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.437 -10.537 -4.297 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.348 -11.645 -5.304 1.00 0.00 H new ATOM 0 HD21 ASN A 22 9.216 -10.714 -6.064 1.00 0.00 H new ATOM 0 HD22 ASN A 22 9.434 -8.991 -6.385 1.00 0.00 H new ATOM 392 N GLY B 3 -0.283 -10.249 7.569 1.00 0.00 N ATOM 393 CA GLY B 3 -1.579 -9.959 8.243 1.00 0.00 C ATOM 394 C GLY B 3 -1.861 -8.459 8.180 1.00 0.00 C ATOM 395 O GLY B 3 -2.764 -7.958 8.820 1.00 0.00 O ATOM 0 HA2 GLY B 3 -2.384 -10.512 7.759 1.00 0.00 H new ATOM 0 HA3 GLY B 3 -1.543 -10.290 9.281 1.00 0.00 H new ATOM 399 N LYS B 4 -1.104 -7.742 7.401 1.00 0.00 N ATOM 400 CA LYS B 4 -1.330 -6.277 7.280 1.00 0.00 C ATOM 401 C LYS B 4 -1.217 -5.891 5.808 1.00 0.00 C ATOM 402 O LYS B 4 -2.038 -5.172 5.275 1.00 0.00 O ATOM 403 CB LYS B 4 -0.282 -5.522 8.094 1.00 0.00 C ATOM 404 CG LYS B 4 1.036 -6.299 8.089 1.00 0.00 C ATOM 405 CD LYS B 4 1.990 -5.691 9.120 1.00 0.00 C ATOM 406 CE LYS B 4 1.553 -6.102 10.527 1.00 0.00 C ATOM 407 NZ LYS B 4 1.175 -4.888 11.304 1.00 0.00 N ATOM 0 H LYS B 4 -0.335 -8.109 6.840 1.00 0.00 H new ATOM 0 HA LYS B 4 -2.319 -6.020 7.659 1.00 0.00 H new ATOM 0 HB2 LYS B 4 -0.130 -4.527 7.675 1.00 0.00 H new ATOM 0 HB3 LYS B 4 -0.631 -5.387 9.118 1.00 0.00 H new ATOM 0 HG2 LYS B 4 0.853 -7.348 8.321 1.00 0.00 H new ATOM 0 HG3 LYS B 4 1.486 -6.266 7.097 1.00 0.00 H new ATOM 0 HD2 LYS B 4 3.009 -6.029 8.931 1.00 0.00 H new ATOM 0 HD3 LYS B 4 1.993 -4.605 9.032 1.00 0.00 H new ATOM 0 HE2 LYS B 4 0.708 -6.789 10.471 1.00 0.00 H new ATOM 0 HE3 LYS B 4 2.362 -6.632 11.030 1.00 0.00 H new ATOM 0 HZ1 LYS B 4 0.878 -5.167 12.261 1.00 0.00 H new ATOM 0 HZ2 LYS B 4 1.993 -4.248 11.368 1.00 0.00 H new ATOM 0 HZ3 LYS B 4 0.390 -4.400 10.826 1.00 0.00 H new ATOM 421 N TYR B 5 -0.206 -6.378 5.146 1.00 0.00 N ATOM 422 CA TYR B 5 -0.033 -6.063 3.713 1.00 0.00 C ATOM 423 C TYR B 5 -1.085 -6.807 2.898 1.00 0.00 C ATOM 424 O TYR B 5 -1.310 -6.510 1.742 1.00 0.00 O ATOM 425 CB TYR B 5 1.361 -6.498 3.277 1.00 0.00 C ATOM 426 CG TYR B 5 2.359 -6.146 4.356 1.00 0.00 C ATOM 427 CD1 TYR B 5 2.875 -4.847 4.436 1.00 0.00 C ATOM 428 CD2 TYR B 5 2.769 -7.119 5.275 1.00 0.00 C ATOM 429 CE1 TYR B 5 3.800 -4.521 5.434 1.00 0.00 C ATOM 430 CE2 TYR B 5 3.694 -6.793 6.274 1.00 0.00 C ATOM 431 CZ TYR B 5 4.209 -5.494 6.353 1.00 0.00 C ATOM 432 OH TYR B 5 5.121 -5.173 7.337 1.00 0.00 O ATOM 0 H TYR B 5 0.510 -6.985 5.545 1.00 0.00 H new ATOM 0 HA TYR B 5 -0.150 -4.991 3.551 1.00 0.00 H new ATOM 0 HB2 TYR B 5 1.376 -7.572 3.089 1.00 0.00 H new ATOM 0 HB3 TYR B 5 1.631 -6.007 2.342 1.00 0.00 H new ATOM 0 HD1 TYR B 5 2.559 -4.096 3.727 1.00 0.00 H new ATOM 0 HD2 TYR B 5 2.372 -8.121 5.213 1.00 0.00 H new ATOM 0 HE1 TYR B 5 4.198 -3.519 5.495 1.00 0.00 H new ATOM 0 HE2 TYR B 5 4.010 -7.544 6.983 1.00 0.00 H new ATOM 0 HH TYR B 5 5.296 -5.962 7.891 1.00 0.00 H new ATOM 442 N LEU B 6 -1.733 -7.774 3.486 1.00 0.00 N ATOM 443 CA LEU B 6 -2.765 -8.524 2.724 1.00 0.00 C ATOM 444 C LEU B 6 -4.156 -8.221 3.282 1.00 0.00 C ATOM 445 O LEU B 6 -5.137 -8.804 2.866 1.00 0.00 O ATOM 446 CB LEU B 6 -2.483 -10.024 2.839 1.00 0.00 C ATOM 447 CG LEU B 6 -1.381 -10.433 1.856 1.00 0.00 C ATOM 448 CD1 LEU B 6 -2.010 -10.718 0.493 1.00 0.00 C ATOM 449 CD2 LEU B 6 -0.344 -9.309 1.719 1.00 0.00 C ATOM 0 H LEU B 6 -1.594 -8.074 4.451 1.00 0.00 H new ATOM 0 HA LEU B 6 -2.731 -8.220 1.678 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -2.180 -10.267 3.857 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -3.392 -10.589 2.633 1.00 0.00 H new ATOM 0 HG LEU B 6 -0.880 -11.326 2.230 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -1.232 -11.010 -0.213 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -2.735 -11.526 0.589 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -2.512 -9.821 0.129 1.00 0.00 H new ATOM 0 HD21 LEU B 6 0.433 -9.614 1.018 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -0.832 -8.407 1.350 1.00 0.00 H new ATOM 0 HD23 LEU B 6 0.105 -9.107 2.692 1.00 0.00 H new ATOM 461 N HIS B 7 -4.256 -7.316 4.216 1.00 0.00 N ATOM 462 CA HIS B 7 -5.596 -6.991 4.785 1.00 0.00 C ATOM 463 C HIS B 7 -5.734 -5.480 4.969 1.00 0.00 C ATOM 464 O HIS B 7 -6.614 -5.011 5.662 1.00 0.00 O ATOM 465 CB HIS B 7 -5.768 -7.676 6.140 1.00 0.00 C ATOM 466 CG HIS B 7 -5.266 -9.091 6.060 1.00 0.00 C ATOM 467 ND1 HIS B 7 -5.646 -9.957 5.047 1.00 0.00 N ATOM 468 CD2 HIS B 7 -4.414 -9.804 6.864 1.00 0.00 C ATOM 469 CE1 HIS B 7 -5.027 -11.132 5.266 1.00 0.00 C ATOM 470 NE2 HIS B 7 -4.264 -11.093 6.361 1.00 0.00 N ATOM 0 H HIS B 7 -3.475 -6.790 4.608 1.00 0.00 H new ATOM 0 HA HIS B 7 -6.362 -7.346 4.096 1.00 0.00 H new ATOM 0 HB2 HIS B 7 -5.220 -7.129 6.907 1.00 0.00 H new ATOM 0 HB3 HIS B 7 -6.818 -7.668 6.431 1.00 0.00 H new ATOM 0 HD1 HIS B 7 -6.279 -9.743 4.276 1.00 0.00 H new ATOM 0 HD2 HIS B 7 -3.933 -9.423 7.753 1.00 0.00 H new ATOM 0 HE1 HIS B 7 -5.134 -12.001 4.633 1.00 0.00 H new ATOM 478 N SER B 8 -4.877 -4.710 4.359 1.00 0.00 N ATOM 479 CA SER B 8 -4.983 -3.233 4.514 1.00 0.00 C ATOM 480 C SER B 8 -4.068 -2.541 3.511 1.00 0.00 C ATOM 481 O SER B 8 -4.388 -1.491 2.989 1.00 0.00 O ATOM 482 CB SER B 8 -4.576 -2.838 5.934 1.00 0.00 C ATOM 483 OG SER B 8 -5.571 -1.989 6.489 1.00 0.00 O ATOM 0 H SER B 8 -4.114 -5.036 3.765 1.00 0.00 H new ATOM 0 HA SER B 8 -6.013 -2.926 4.331 1.00 0.00 H new ATOM 0 HB2 SER B 8 -4.456 -3.728 6.551 1.00 0.00 H new ATOM 0 HB3 SER B 8 -3.613 -2.328 5.920 1.00 0.00 H new ATOM 0 HG SER B 8 -5.314 -1.735 7.400 1.00 0.00 H new ATOM 489 N ALA B 9 -2.934 -3.114 3.228 1.00 0.00 N ATOM 490 CA ALA B 9 -2.016 -2.472 2.251 1.00 0.00 C ATOM 491 C ALA B 9 -2.681 -2.444 0.881 1.00 0.00 C ATOM 492 O ALA B 9 -2.952 -1.392 0.341 1.00 0.00 O ATOM 493 CB ALA B 9 -0.716 -3.261 2.159 1.00 0.00 C ATOM 0 H ALA B 9 -2.605 -3.993 3.628 1.00 0.00 H new ATOM 0 HA ALA B 9 -1.797 -1.456 2.581 1.00 0.00 H new ATOM 0 HB1 ALA B 9 -0.050 -2.783 1.441 1.00 0.00 H new ATOM 0 HB2 ALA B 9 -0.236 -3.287 3.137 1.00 0.00 H new ATOM 0 HB3 ALA B 9 -0.930 -4.279 1.833 1.00 0.00 H new ATOM 499 N LYS B 10 -2.934 -3.599 0.319 1.00 0.00 N ATOM 500 CA LYS B 10 -3.585 -3.668 -1.028 1.00 0.00 C ATOM 501 C LYS B 10 -4.568 -2.508 -1.195 1.00 0.00 C ATOM 502 O LYS B 10 -4.555 -1.811 -2.190 1.00 0.00 O ATOM 503 CB LYS B 10 -4.344 -4.988 -1.161 1.00 0.00 C ATOM 504 CG LYS B 10 -3.576 -5.937 -2.083 1.00 0.00 C ATOM 505 CD LYS B 10 -4.569 -6.806 -2.859 1.00 0.00 C ATOM 506 CE LYS B 10 -5.259 -5.960 -3.930 1.00 0.00 C ATOM 507 NZ LYS B 10 -4.285 -5.636 -5.010 1.00 0.00 N ATOM 0 H LYS B 10 -2.717 -4.504 0.737 1.00 0.00 H new ATOM 0 HA LYS B 10 -2.815 -3.603 -1.797 1.00 0.00 H new ATOM 0 HB2 LYS B 10 -4.473 -5.445 -0.180 1.00 0.00 H new ATOM 0 HB3 LYS B 10 -5.341 -4.806 -1.561 1.00 0.00 H new ATOM 0 HG2 LYS B 10 -2.956 -5.367 -2.775 1.00 0.00 H new ATOM 0 HG3 LYS B 10 -2.905 -6.566 -1.498 1.00 0.00 H new ATOM 0 HD2 LYS B 10 -4.050 -7.645 -3.322 1.00 0.00 H new ATOM 0 HD3 LYS B 10 -5.310 -7.226 -2.179 1.00 0.00 H new ATOM 0 HE2 LYS B 10 -6.110 -6.501 -4.343 1.00 0.00 H new ATOM 0 HE3 LYS B 10 -5.648 -5.042 -3.489 1.00 0.00 H new ATOM 0 HZ1 LYS B 10 -4.799 -5.419 -5.888 1.00 0.00 H new ATOM 0 HZ2 LYS B 10 -3.717 -4.812 -4.729 1.00 0.00 H new ATOM 0 HZ3 LYS B 10 -3.658 -6.451 -5.168 1.00 0.00 H new ATOM 521 N LYS B 11 -5.415 -2.288 -0.227 1.00 0.00 N ATOM 522 CA LYS B 11 -6.384 -1.165 -0.337 1.00 0.00 C ATOM 523 C LYS B 11 -5.613 0.121 -0.636 1.00 0.00 C ATOM 524 O LYS B 11 -5.756 0.712 -1.688 1.00 0.00 O ATOM 525 CB LYS B 11 -7.149 -1.014 0.979 1.00 0.00 C ATOM 526 CG LYS B 11 -8.288 -2.036 1.028 1.00 0.00 C ATOM 527 CD LYS B 11 -9.512 -1.469 0.304 1.00 0.00 C ATOM 528 CE LYS B 11 -9.899 -2.400 -0.847 1.00 0.00 C ATOM 529 NZ LYS B 11 -10.585 -3.605 -0.302 1.00 0.00 N ATOM 0 H LYS B 11 -5.477 -2.836 0.631 1.00 0.00 H new ATOM 0 HA LYS B 11 -7.095 -1.365 -1.138 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -6.475 -1.164 1.823 1.00 0.00 H new ATOM 0 HB3 LYS B 11 -7.549 -0.004 1.066 1.00 0.00 H new ATOM 0 HG2 LYS B 11 -7.975 -2.969 0.559 1.00 0.00 H new ATOM 0 HG3 LYS B 11 -8.539 -2.268 2.063 1.00 0.00 H new ATOM 0 HD2 LYS B 11 -10.345 -1.367 1.000 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -9.293 -0.472 -0.078 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -10.555 -1.880 -1.545 1.00 0.00 H new ATOM 0 HE3 LYS B 11 -9.010 -2.695 -1.405 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -10.848 -4.238 -1.084 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -9.945 -4.105 0.348 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -11.441 -3.314 0.211 1.00 0.00 H new ATOM 543 N PHE B 12 -4.785 0.551 0.276 1.00 0.00 N ATOM 544 CA PHE B 12 -3.994 1.784 0.037 1.00 0.00 C ATOM 545 C PHE B 12 -3.052 1.542 -1.141 1.00 0.00 C ATOM 546 O PHE B 12 -2.718 2.446 -1.876 1.00 0.00 O ATOM 547 CB PHE B 12 -3.179 2.122 1.286 1.00 0.00 C ATOM 548 CG PHE B 12 -4.031 1.914 2.515 1.00 0.00 C ATOM 549 CD1 PHE B 12 -5.367 2.334 2.520 1.00 0.00 C ATOM 550 CD2 PHE B 12 -3.486 1.303 3.650 1.00 0.00 C ATOM 551 CE1 PHE B 12 -6.158 2.141 3.659 1.00 0.00 C ATOM 552 CE2 PHE B 12 -4.276 1.109 4.790 1.00 0.00 C ATOM 553 CZ PHE B 12 -5.612 1.528 4.794 1.00 0.00 C ATOM 0 H PHE B 12 -4.624 0.099 1.176 1.00 0.00 H new ATOM 0 HA PHE B 12 -4.662 2.616 -0.187 1.00 0.00 H new ATOM 0 HB2 PHE B 12 -2.291 1.492 1.335 1.00 0.00 H new ATOM 0 HB3 PHE B 12 -2.835 3.155 1.240 1.00 0.00 H new ATOM 0 HD1 PHE B 12 -5.787 2.807 1.645 1.00 0.00 H new ATOM 0 HD2 PHE B 12 -2.455 0.981 3.647 1.00 0.00 H new ATOM 0 HE1 PHE B 12 -7.188 2.465 3.662 1.00 0.00 H new ATOM 0 HE2 PHE B 12 -3.855 0.637 5.665 1.00 0.00 H new ATOM 0 HZ PHE B 12 -6.222 1.378 5.673 1.00 0.00 H new ATOM 563 N GLY B 13 -2.625 0.324 -1.333 1.00 0.00 N ATOM 564 CA GLY B 13 -1.712 0.033 -2.473 1.00 0.00 C ATOM 565 C GLY B 13 -2.300 0.649 -3.740 1.00 0.00 C ATOM 566 O GLY B 13 -1.597 1.214 -4.554 1.00 0.00 O ATOM 0 H GLY B 13 -2.868 -0.479 -0.752 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -0.721 0.443 -2.278 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -1.593 -1.043 -2.596 1.00 0.00 H new ATOM 570 N LYS B 14 -3.589 0.550 -3.906 1.00 0.00 N ATOM 571 CA LYS B 14 -4.236 1.133 -5.112 1.00 0.00 C ATOM 572 C LYS B 14 -4.806 2.508 -4.769 1.00 0.00 C ATOM 573 O LYS B 14 -5.203 3.261 -5.636 1.00 0.00 O ATOM 574 CB LYS B 14 -5.375 0.222 -5.569 1.00 0.00 C ATOM 575 CG LYS B 14 -4.843 -1.195 -5.791 1.00 0.00 C ATOM 576 CD LYS B 14 -4.176 -1.280 -7.165 1.00 0.00 C ATOM 577 CE LYS B 14 -5.204 -0.972 -8.255 1.00 0.00 C ATOM 578 NZ LYS B 14 -4.986 -1.880 -9.417 1.00 0.00 N ATOM 0 H LYS B 14 -4.224 0.088 -3.255 1.00 0.00 H new ATOM 0 HA LYS B 14 -3.497 1.228 -5.908 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -6.167 0.210 -4.820 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -5.813 0.605 -6.491 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -4.127 -1.452 -5.011 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -5.658 -1.915 -5.726 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -3.348 -0.574 -7.222 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -3.758 -2.275 -7.316 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -6.213 -1.101 -7.864 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -5.114 0.067 -8.571 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -5.685 -1.670 -10.158 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -4.028 -1.736 -9.795 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -5.093 -2.868 -9.110 1.00 0.00 H new ATOM 592 N ALA B 15 -4.862 2.840 -3.508 1.00 0.00 N ATOM 593 CA ALA B 15 -5.420 4.164 -3.116 1.00 0.00 C ATOM 594 C ALA B 15 -4.282 5.126 -2.762 1.00 0.00 C ATOM 595 O ALA B 15 -4.501 6.292 -2.506 1.00 0.00 O ATOM 596 CB ALA B 15 -6.337 3.988 -1.903 1.00 0.00 C ATOM 0 H ALA B 15 -4.547 2.254 -2.735 1.00 0.00 H new ATOM 0 HA ALA B 15 -5.989 4.576 -3.950 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -6.747 4.956 -1.613 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -7.152 3.310 -2.158 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -5.766 3.573 -1.072 1.00 0.00 H new ATOM 602 N TRP B 16 -3.068 4.645 -2.743 1.00 0.00 N ATOM 603 CA TRP B 16 -1.915 5.522 -2.409 1.00 0.00 C ATOM 604 C TRP B 16 -1.076 5.750 -3.662 1.00 0.00 C ATOM 605 O TRP B 16 -0.659 6.856 -3.947 1.00 0.00 O ATOM 606 CB TRP B 16 -1.075 4.864 -1.299 1.00 0.00 C ATOM 607 CG TRP B 16 -0.051 3.938 -1.883 1.00 0.00 C ATOM 608 CD1 TRP B 16 -0.045 2.592 -1.756 1.00 0.00 C ATOM 609 CD2 TRP B 16 1.116 4.274 -2.677 1.00 0.00 C ATOM 610 NE1 TRP B 16 1.046 2.083 -2.439 1.00 0.00 N ATOM 611 CE2 TRP B 16 1.794 3.085 -3.025 1.00 0.00 C ATOM 612 CE3 TRP B 16 1.637 5.491 -3.126 1.00 0.00 C ATOM 613 CZ2 TRP B 16 2.955 3.106 -3.801 1.00 0.00 C ATOM 614 CZ3 TRP B 16 2.802 5.520 -3.908 1.00 0.00 C ATOM 615 CH2 TRP B 16 3.461 4.332 -4.245 1.00 0.00 C ATOM 0 H TRP B 16 -2.827 3.675 -2.946 1.00 0.00 H new ATOM 0 HA TRP B 16 -2.271 6.487 -2.047 1.00 0.00 H new ATOM 0 HB2 TRP B 16 -0.580 5.634 -0.707 1.00 0.00 H new ATOM 0 HB3 TRP B 16 -1.727 4.312 -0.622 1.00 0.00 H new ATOM 0 HD1 TRP B 16 -0.773 2.009 -1.211 1.00 0.00 H new ATOM 0 HE1 TRP B 16 1.270 1.090 -2.502 1.00 0.00 H new ATOM 0 HE3 TRP B 16 1.140 6.415 -2.869 1.00 0.00 H new ATOM 0 HZ2 TRP B 16 3.457 2.184 -4.056 1.00 0.00 H new ATOM 0 HZ3 TRP B 16 3.193 6.466 -4.252 1.00 0.00 H new ATOM 0 HH2 TRP B 16 4.358 4.362 -4.846 1.00 0.00 H new ATOM 626 N VAL B 17 -0.820 4.719 -4.416 1.00 0.00 N ATOM 627 CA VAL B 17 -0.005 4.903 -5.642 1.00 0.00 C ATOM 628 C VAL B 17 -0.712 5.913 -6.545 1.00 0.00 C ATOM 629 O VAL B 17 -0.137 6.901 -6.953 1.00 0.00 O ATOM 630 CB VAL B 17 0.183 3.549 -6.352 1.00 0.00 C ATOM 631 CG1 VAL B 17 -0.935 3.295 -7.368 1.00 0.00 C ATOM 632 CG2 VAL B 17 1.532 3.548 -7.073 1.00 0.00 C ATOM 0 H VAL B 17 -1.137 3.766 -4.237 1.00 0.00 H new ATOM 0 HA VAL B 17 0.985 5.284 -5.391 1.00 0.00 H new ATOM 0 HB VAL B 17 0.150 2.757 -5.604 1.00 0.00 H new ATOM 0 HG11 VAL B 17 -0.774 2.332 -7.853 1.00 0.00 H new ATOM 0 HG12 VAL B 17 -1.897 3.288 -6.856 1.00 0.00 H new ATOM 0 HG13 VAL B 17 -0.930 4.084 -8.120 1.00 0.00 H new ATOM 0 HG21 VAL B 17 1.674 2.593 -7.579 1.00 0.00 H new ATOM 0 HG22 VAL B 17 1.553 4.354 -7.807 1.00 0.00 H new ATOM 0 HG23 VAL B 17 2.332 3.697 -6.348 1.00 0.00 H new ATOM 642 N GLY B 18 -1.968 5.694 -6.830 1.00 0.00 N ATOM 643 CA GLY B 18 -2.714 6.659 -7.683 1.00 0.00 C ATOM 644 C GLY B 18 -2.579 8.058 -7.082 1.00 0.00 C ATOM 645 O GLY B 18 -2.796 9.055 -7.742 1.00 0.00 O ATOM 0 H GLY B 18 -2.507 4.890 -6.509 1.00 0.00 H new ATOM 0 HA2 GLY B 18 -2.321 6.646 -8.700 1.00 0.00 H new ATOM 0 HA3 GLY B 18 -3.764 6.375 -7.744 1.00 0.00 H new ATOM 649 N GLU B 19 -2.211 8.137 -5.832 1.00 0.00 N ATOM 650 CA GLU B 19 -2.048 9.456 -5.179 1.00 0.00 C ATOM 651 C GLU B 19 -0.626 9.934 -5.400 1.00 0.00 C ATOM 652 O GLU B 19 -0.376 10.926 -6.054 1.00 0.00 O ATOM 653 CB GLU B 19 -2.274 9.300 -3.676 1.00 0.00 C ATOM 654 CG GLU B 19 -3.542 8.492 -3.428 1.00 0.00 C ATOM 655 CD GLU B 19 -4.769 9.373 -3.667 1.00 0.00 C ATOM 656 OE1 GLU B 19 -4.698 10.551 -3.355 1.00 0.00 O ATOM 657 OE2 GLU B 19 -5.759 8.857 -4.158 1.00 0.00 O ATOM 0 H GLU B 19 -2.016 7.334 -5.234 1.00 0.00 H new ATOM 0 HA GLU B 19 -2.761 10.167 -5.596 1.00 0.00 H new ATOM 0 HB2 GLU B 19 -1.419 8.802 -3.220 1.00 0.00 H new ATOM 0 HB3 GLU B 19 -2.359 10.281 -3.208 1.00 0.00 H new ATOM 0 HG2 GLU B 19 -3.569 7.627 -4.090 1.00 0.00 H new ATOM 0 HG3 GLU B 19 -3.549 8.112 -2.406 1.00 0.00 H new ATOM 664 N ILE B 20 0.304 9.228 -4.840 1.00 0.00 N ATOM 665 CA ILE B 20 1.723 9.615 -4.982 1.00 0.00 C ATOM 666 C ILE B 20 2.196 9.369 -6.414 1.00 0.00 C ATOM 667 O ILE B 20 2.788 10.225 -7.042 1.00 0.00 O ATOM 668 CB ILE B 20 2.541 8.763 -4.013 1.00 0.00 C ATOM 669 CG1 ILE B 20 2.548 9.435 -2.650 1.00 0.00 C ATOM 670 CG2 ILE B 20 3.982 8.610 -4.515 1.00 0.00 C ATOM 671 CD1 ILE B 20 3.272 8.544 -1.640 1.00 0.00 C ATOM 0 H ILE B 20 0.139 8.389 -4.283 1.00 0.00 H new ATOM 0 HA ILE B 20 1.848 10.675 -4.759 1.00 0.00 H new ATOM 0 HB ILE B 20 2.091 7.773 -3.942 1.00 0.00 H new ATOM 0 HG12 ILE B 20 3.042 10.404 -2.714 1.00 0.00 H new ATOM 0 HG13 ILE B 20 1.526 9.620 -2.320 1.00 0.00 H new ATOM 0 HG21 ILE B 20 4.549 8.000 -3.812 1.00 0.00 H new ATOM 0 HG22 ILE B 20 3.977 8.128 -5.492 1.00 0.00 H new ATOM 0 HG23 ILE B 20 4.445 9.593 -4.598 1.00 0.00 H new ATOM 0 HD11 ILE B 20 3.275 9.029 -0.664 1.00 0.00 H new ATOM 0 HD12 ILE B 20 2.759 7.585 -1.567 1.00 0.00 H new ATOM 0 HD13 ILE B 20 4.299 8.382 -1.968 1.00 0.00 H new ATOM 683 N MET B 21 1.966 8.197 -6.919 1.00 0.00 N ATOM 684 CA MET B 21 2.429 7.879 -8.292 1.00 0.00 C ATOM 685 C MET B 21 1.789 8.848 -9.297 1.00 0.00 C ATOM 686 O MET B 21 2.325 9.098 -10.358 1.00 0.00 O ATOM 687 CB MET B 21 2.061 6.423 -8.614 1.00 0.00 C ATOM 688 CG MET B 21 0.681 6.347 -9.274 1.00 0.00 C ATOM 689 SD MET B 21 0.875 6.214 -11.069 1.00 0.00 S ATOM 690 CE MET B 21 -0.833 6.611 -11.515 1.00 0.00 C ATOM 0 H MET B 21 1.476 7.442 -6.440 1.00 0.00 H new ATOM 0 HA MET B 21 3.511 7.994 -8.361 1.00 0.00 H new ATOM 0 HB2 MET B 21 2.811 5.991 -9.277 1.00 0.00 H new ATOM 0 HB3 MET B 21 2.065 5.831 -7.699 1.00 0.00 H new ATOM 0 HG2 MET B 21 0.131 5.487 -8.893 1.00 0.00 H new ATOM 0 HG3 MET B 21 0.098 7.234 -9.025 1.00 0.00 H new ATOM 0 HE1 MET B 21 -0.941 6.586 -12.599 1.00 0.00 H new ATOM 0 HE2 MET B 21 -1.506 5.880 -11.066 1.00 0.00 H new ATOM 0 HE3 MET B 21 -1.083 7.607 -11.149 1.00 0.00 H new