USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 368 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: B 22 ASN : amide:sc= -6.79! C(o=-5.6!,f=-15!) USER MOD Set 1.2: B 23 SER OG : rot 78:sc= 1.17 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) 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 : no HE2:sc= -3.41 X(o=-3.4,f=-3.1!) USER MOD Single : A 8 SER OG : rot -16:sc= 0.679 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 149:sc= -0.122 (180deg=-0.653) USER MOD Single : A 22 ASN : amide:sc= -0.0373 K(o=-0.037,f=-0.69) USER MOD Single : A 23 SER OG : rot 86:sc= 1.19 USER MOD Single : B 1 GLY N :NH3+ -124:sc= 0.106 (180deg=0) USER MOD Single : B 4 LYS NZ :NH3+ -110:sc= -0.445 (180deg=-1.74!) USER MOD Single : B 5 TYR OH : rot 180:sc= 0 USER MOD Single : B 7 HIS :FLIP no HD1:sc= -1.4 F(o=-3.2,f=-1.4) USER MOD Single : B 8 SER OG : rot 7:sc= 0.107 USER MOD Single : B 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 1 N GLY A 1 -9.115 14.135 2.108 1.00 0.00 N ATOM 2 CA GLY A 1 -8.477 13.557 3.324 1.00 0.00 C ATOM 3 C GLY A 1 -6.975 13.398 3.088 1.00 0.00 C ATOM 4 O GLY A 1 -6.197 14.293 3.349 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.137 14.243 2.270 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.697 15.065 1.905 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.958 13.501 1.299 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.654 14.205 4.183 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.923 12.590 3.557 1.00 0.00 H new ATOM 10 N ILE A 2 -6.561 12.262 2.597 1.00 0.00 N ATOM 11 CA ILE A 2 -5.108 12.043 2.346 1.00 0.00 C ATOM 12 C ILE A 2 -4.333 12.194 3.655 1.00 0.00 C ATOM 13 O ILE A 2 -3.668 13.185 3.884 1.00 0.00 O ATOM 14 CB ILE A 2 -4.596 13.069 1.336 1.00 0.00 C ATOM 15 CG1 ILE A 2 -5.376 12.928 0.030 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.111 12.823 1.070 1.00 0.00 C ATOM 17 CD1 ILE A 2 -5.394 11.459 -0.398 1.00 0.00 C ATOM 0 H ILE A 2 -7.166 11.476 2.359 1.00 0.00 H new ATOM 0 HA ILE A 2 -4.963 11.039 1.948 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.733 14.074 1.736 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -6.395 13.292 0.162 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.917 13.539 -0.748 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.744 13.554 0.350 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.553 12.920 2.002 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.975 11.819 0.669 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.951 11.358 -1.330 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.372 11.111 -0.546 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -5.872 10.860 0.377 1.00 0.00 H new ATOM 29 N GLY A 3 -4.409 11.216 4.511 1.00 0.00 N ATOM 30 CA GLY A 3 -3.671 11.297 5.801 1.00 0.00 C ATOM 31 C GLY A 3 -3.173 9.905 6.184 1.00 0.00 C ATOM 32 O GLY A 3 -2.749 9.665 7.297 1.00 0.00 O ATOM 0 H GLY A 3 -4.951 10.363 4.373 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -2.830 11.985 5.710 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.322 11.691 6.582 1.00 0.00 H new ATOM 36 N LYS A 4 -3.210 8.990 5.260 1.00 0.00 N ATOM 37 CA LYS A 4 -2.728 7.612 5.546 1.00 0.00 C ATOM 38 C LYS A 4 -1.916 7.136 4.344 1.00 0.00 C ATOM 39 O LYS A 4 -0.880 6.517 4.484 1.00 0.00 O ATOM 40 CB LYS A 4 -3.909 6.659 5.781 1.00 0.00 C ATOM 41 CG LYS A 4 -5.233 7.432 5.790 1.00 0.00 C ATOM 42 CD LYS A 4 -6.359 6.505 6.256 1.00 0.00 C ATOM 43 CE LYS A 4 -6.194 6.211 7.747 1.00 0.00 C ATOM 44 NZ LYS A 4 -7.078 7.119 8.532 1.00 0.00 N ATOM 0 H LYS A 4 -3.556 9.138 4.312 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.116 7.619 6.448 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.931 5.899 5.000 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.780 6.138 6.730 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.159 8.294 6.453 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.451 7.814 4.793 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -7.327 6.970 6.071 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.338 5.576 5.687 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.447 5.171 7.954 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.155 6.351 8.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.967 6.920 9.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.816 8.108 8.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.068 6.964 8.255 1.00 0.00 H new ATOM 58 N TYR A 5 -2.378 7.437 3.160 1.00 0.00 N ATOM 59 CA TYR A 5 -1.641 7.028 1.943 1.00 0.00 C ATOM 60 C TYR A 5 -0.289 7.728 1.911 1.00 0.00 C ATOM 61 O TYR A 5 0.625 7.304 1.231 1.00 0.00 O ATOM 62 CB TYR A 5 -2.447 7.430 0.716 1.00 0.00 C ATOM 63 CG TYR A 5 -3.881 6.985 0.886 1.00 0.00 C ATOM 64 CD1 TYR A 5 -4.232 5.645 0.669 1.00 0.00 C ATOM 65 CD2 TYR A 5 -4.859 7.912 1.262 1.00 0.00 C ATOM 66 CE1 TYR A 5 -5.562 5.237 0.827 1.00 0.00 C ATOM 67 CE2 TYR A 5 -6.189 7.502 1.421 1.00 0.00 C ATOM 68 CZ TYR A 5 -6.540 6.165 1.203 1.00 0.00 C ATOM 69 OH TYR A 5 -7.849 5.761 1.360 1.00 0.00 O ATOM 0 H TYR A 5 -3.241 7.953 2.989 1.00 0.00 H new ATOM 0 HA TYR A 5 -1.490 5.948 1.948 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.404 8.510 0.578 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.018 6.977 -0.178 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -3.477 4.928 0.380 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -4.589 8.944 1.430 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -5.834 4.205 0.659 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.944 8.218 1.712 1.00 0.00 H new ATOM 0 HH TYR A 5 -8.399 6.528 1.624 1.00 0.00 H new ATOM 79 N LEU A 6 -0.155 8.806 2.627 1.00 0.00 N ATOM 80 CA LEU A 6 1.137 9.532 2.616 1.00 0.00 C ATOM 81 C LEU A 6 1.844 9.370 3.962 1.00 0.00 C ATOM 82 O LEU A 6 2.902 9.923 4.186 1.00 0.00 O ATOM 83 CB LEU A 6 0.861 11.014 2.358 1.00 0.00 C ATOM 84 CG LEU A 6 0.747 11.280 0.853 1.00 0.00 C ATOM 85 CD1 LEU A 6 2.146 11.466 0.264 1.00 0.00 C ATOM 86 CD2 LEU A 6 0.049 10.105 0.155 1.00 0.00 C ATOM 0 H LEU A 6 -0.882 9.213 3.216 1.00 0.00 H new ATOM 0 HA LEU A 6 1.779 9.126 1.834 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.061 11.311 2.858 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.663 11.619 2.781 1.00 0.00 H new ATOM 0 HG LEU A 6 0.157 12.183 0.696 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.068 11.655 -0.807 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.635 12.312 0.747 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.734 10.563 0.431 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.025 10.308 -0.913 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.626 9.194 0.312 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.951 9.977 0.570 1.00 0.00 H new ATOM 98 N HIS A 7 1.273 8.621 4.861 1.00 0.00 N ATOM 99 CA HIS A 7 1.928 8.437 6.185 1.00 0.00 C ATOM 100 C HIS A 7 1.842 6.973 6.610 1.00 0.00 C ATOM 101 O HIS A 7 2.091 6.636 7.751 1.00 0.00 O ATOM 102 CB HIS A 7 1.230 9.313 7.227 1.00 0.00 C ATOM 103 CG HIS A 7 0.933 10.660 6.631 1.00 0.00 C ATOM 104 ND1 HIS A 7 1.926 11.473 6.109 1.00 0.00 N ATOM 105 CD2 HIS A 7 -0.241 11.350 6.469 1.00 0.00 C ATOM 106 CE1 HIS A 7 1.336 12.597 5.663 1.00 0.00 C ATOM 107 NE2 HIS A 7 0.014 12.573 5.858 1.00 0.00 N ATOM 0 H HIS A 7 0.387 8.131 4.739 1.00 0.00 H new ATOM 0 HA HIS A 7 2.976 8.726 6.108 1.00 0.00 H new ATOM 0 HB2 HIS A 7 0.306 8.838 7.557 1.00 0.00 H new ATOM 0 HB3 HIS A 7 1.863 9.424 8.107 1.00 0.00 H new ATOM 0 HD1 HIS A 7 2.922 11.259 6.070 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -1.216 10.997 6.770 1.00 0.00 H new ATOM 0 HE1 HIS A 7 1.866 13.418 5.204 1.00 0.00 H new ATOM 115 N SER A 8 1.497 6.096 5.709 1.00 0.00 N ATOM 116 CA SER A 8 1.407 4.659 6.085 1.00 0.00 C ATOM 117 C SER A 8 1.352 3.792 4.834 1.00 0.00 C ATOM 118 O SER A 8 1.908 2.713 4.795 1.00 0.00 O ATOM 119 CB SER A 8 0.152 4.426 6.925 1.00 0.00 C ATOM 120 OG SER A 8 0.267 5.139 8.150 1.00 0.00 O ATOM 0 H SER A 8 1.275 6.310 4.737 1.00 0.00 H new ATOM 0 HA SER A 8 2.289 4.389 6.665 1.00 0.00 H new ATOM 0 HB2 SER A 8 -0.731 4.758 6.379 1.00 0.00 H new ATOM 0 HB3 SER A 8 0.024 3.361 7.121 1.00 0.00 H new ATOM 0 HG SER A 8 1.201 5.403 8.289 1.00 0.00 H new ATOM 126 N ALA A 9 0.700 4.247 3.807 1.00 0.00 N ATOM 127 CA ALA A 9 0.637 3.428 2.570 1.00 0.00 C ATOM 128 C ALA A 9 2.044 3.272 2.016 1.00 0.00 C ATOM 129 O ALA A 9 2.603 2.197 2.019 1.00 0.00 O ATOM 130 CB ALA A 9 -0.229 4.121 1.527 1.00 0.00 C ATOM 0 H ALA A 9 0.212 5.142 3.769 1.00 0.00 H new ATOM 0 HA ALA A 9 0.207 2.454 2.803 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.268 3.512 0.624 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.237 4.253 1.920 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.198 5.095 1.289 1.00 0.00 H new ATOM 136 N LYS A 10 2.606 4.354 1.541 1.00 0.00 N ATOM 137 CA LYS A 10 3.992 4.324 0.968 1.00 0.00 C ATOM 138 C LYS A 10 4.822 3.219 1.627 1.00 0.00 C ATOM 139 O LYS A 10 5.465 2.434 0.960 1.00 0.00 O ATOM 140 CB LYS A 10 4.671 5.671 1.216 1.00 0.00 C ATOM 141 CG LYS A 10 5.038 6.313 -0.123 1.00 0.00 C ATOM 142 CD LYS A 10 6.549 6.208 -0.340 1.00 0.00 C ATOM 143 CE LYS A 10 7.257 7.303 0.461 1.00 0.00 C ATOM 144 NZ LYS A 10 8.038 8.170 -0.465 1.00 0.00 N ATOM 0 H LYS A 10 2.160 5.271 1.524 1.00 0.00 H new ATOM 0 HA LYS A 10 3.924 4.127 -0.102 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.005 6.328 1.776 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.566 5.533 1.822 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.507 5.815 -0.935 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.730 7.358 -0.134 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.905 5.226 -0.027 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.783 6.309 -1.400 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.526 7.900 1.006 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.919 6.856 1.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.519 8.914 0.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.745 7.595 -0.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.395 8.607 -1.156 1.00 0.00 H new ATOM 158 N LYS A 11 4.807 3.143 2.931 1.00 0.00 N ATOM 159 CA LYS A 11 5.589 2.077 3.616 1.00 0.00 C ATOM 160 C LYS A 11 5.183 0.723 3.037 1.00 0.00 C ATOM 161 O LYS A 11 5.976 0.032 2.429 1.00 0.00 O ATOM 162 CB LYS A 11 5.292 2.105 5.117 1.00 0.00 C ATOM 163 CG LYS A 11 5.728 3.450 5.700 1.00 0.00 C ATOM 164 CD LYS A 11 6.074 3.278 7.181 1.00 0.00 C ATOM 165 CE LYS A 11 7.317 2.397 7.317 1.00 0.00 C ATOM 166 NZ LYS A 11 8.339 3.106 8.137 1.00 0.00 N ATOM 0 H LYS A 11 4.290 3.770 3.547 1.00 0.00 H new ATOM 0 HA LYS A 11 6.655 2.242 3.463 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.227 1.950 5.290 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.818 1.292 5.618 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.592 3.831 5.156 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.930 4.184 5.585 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.253 4.251 7.639 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.236 2.826 7.711 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.054 1.448 7.784 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.722 2.166 6.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.185 2.508 8.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.597 4.000 7.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.950 3.305 9.081 1.00 0.00 H new ATOM 180 N PHE A 12 3.946 0.348 3.206 1.00 0.00 N ATOM 181 CA PHE A 12 3.483 -0.949 2.650 1.00 0.00 C ATOM 182 C PHE A 12 3.442 -0.839 1.126 1.00 0.00 C ATOM 183 O PHE A 12 3.704 -1.787 0.414 1.00 0.00 O ATOM 184 CB PHE A 12 2.080 -1.258 3.178 1.00 0.00 C ATOM 185 CG PHE A 12 2.053 -1.077 4.679 1.00 0.00 C ATOM 186 CD1 PHE A 12 3.232 -1.210 5.423 1.00 0.00 C ATOM 187 CD2 PHE A 12 0.847 -0.780 5.326 1.00 0.00 C ATOM 188 CE1 PHE A 12 3.205 -1.047 6.812 1.00 0.00 C ATOM 189 CE2 PHE A 12 0.820 -0.616 6.716 1.00 0.00 C ATOM 190 CZ PHE A 12 2.000 -0.749 7.459 1.00 0.00 C ATOM 0 H PHE A 12 3.237 0.885 3.705 1.00 0.00 H new ATOM 0 HA PHE A 12 4.162 -1.748 2.948 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.350 -0.598 2.709 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.800 -2.279 2.919 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.162 -1.438 4.924 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.062 -0.677 4.752 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.114 -1.151 7.385 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.110 -0.387 7.215 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.980 -0.622 8.531 1.00 0.00 H new ATOM 200 N GLY A 13 3.118 0.318 0.618 1.00 0.00 N ATOM 201 CA GLY A 13 3.063 0.498 -0.857 1.00 0.00 C ATOM 202 C GLY A 13 4.307 -0.119 -1.489 1.00 0.00 C ATOM 203 O GLY A 13 4.247 -0.718 -2.544 1.00 0.00 O ATOM 0 H GLY A 13 2.888 1.148 1.164 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.166 0.027 -1.259 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.004 1.558 -1.103 1.00 0.00 H new ATOM 207 N LYS A 14 5.439 0.022 -0.854 1.00 0.00 N ATOM 208 CA LYS A 14 6.682 -0.559 -1.429 1.00 0.00 C ATOM 209 C LYS A 14 6.938 -1.936 -0.826 1.00 0.00 C ATOM 210 O LYS A 14 7.782 -2.678 -1.289 1.00 0.00 O ATOM 211 CB LYS A 14 7.868 0.352 -1.117 1.00 0.00 C ATOM 212 CG LYS A 14 7.841 1.565 -2.047 1.00 0.00 C ATOM 213 CD LYS A 14 9.204 2.259 -2.021 1.00 0.00 C ATOM 214 CE LYS A 14 10.073 1.722 -3.159 1.00 0.00 C ATOM 215 NZ LYS A 14 11.298 2.560 -3.287 1.00 0.00 N ATOM 0 H LYS A 14 5.555 0.512 0.033 1.00 0.00 H new ATOM 0 HA LYS A 14 6.563 -0.651 -2.509 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.826 0.677 -0.077 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.803 -0.195 -1.243 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.600 1.252 -3.063 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.061 2.259 -1.734 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.077 3.337 -2.124 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.694 2.086 -1.063 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.347 0.685 -2.963 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.513 1.732 -4.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.889 2.195 -4.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 11.026 3.543 -3.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.835 2.528 -2.397 1.00 0.00 H new ATOM 229 N ALA A 15 6.227 -2.284 0.204 1.00 0.00 N ATOM 230 CA ALA A 15 6.446 -3.613 0.827 1.00 0.00 C ATOM 231 C ALA A 15 5.308 -4.561 0.442 1.00 0.00 C ATOM 232 O ALA A 15 5.538 -5.651 -0.037 1.00 0.00 O ATOM 233 CB ALA A 15 6.491 -3.462 2.348 1.00 0.00 C ATOM 0 H ALA A 15 5.506 -1.709 0.640 1.00 0.00 H new ATOM 0 HA ALA A 15 7.391 -4.024 0.472 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.652 -4.438 2.806 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.306 -2.793 2.623 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.547 -3.047 2.701 1.00 0.00 H new ATOM 239 N TRP A 16 4.085 -4.149 0.645 1.00 0.00 N ATOM 240 CA TRP A 16 2.925 -5.017 0.301 1.00 0.00 C ATOM 241 C TRP A 16 3.084 -5.535 -1.124 1.00 0.00 C ATOM 242 O TRP A 16 2.842 -6.693 -1.403 1.00 0.00 O ATOM 243 CB TRP A 16 1.618 -4.218 0.453 1.00 0.00 C ATOM 244 CG TRP A 16 1.309 -3.434 -0.785 1.00 0.00 C ATOM 245 CD1 TRP A 16 1.309 -2.088 -0.880 1.00 0.00 C ATOM 246 CD2 TRP A 16 0.933 -3.932 -2.093 1.00 0.00 C ATOM 247 NE1 TRP A 16 0.978 -1.729 -2.177 1.00 0.00 N ATOM 248 CE2 TRP A 16 0.737 -2.837 -2.964 1.00 0.00 C ATOM 249 CE3 TRP A 16 0.759 -5.221 -2.596 1.00 0.00 C ATOM 250 CZ2 TRP A 16 0.375 -3.023 -4.301 1.00 0.00 C ATOM 251 CZ3 TRP A 16 0.396 -5.417 -3.939 1.00 0.00 C ATOM 252 CH2 TRP A 16 0.207 -4.323 -4.790 1.00 0.00 C ATOM 0 H TRP A 16 3.840 -3.240 1.038 1.00 0.00 H new ATOM 0 HA TRP A 16 2.887 -5.870 0.978 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.796 -4.900 0.668 1.00 0.00 H new ATOM 0 HB3 TRP A 16 1.701 -3.541 1.303 1.00 0.00 H new ATOM 0 HD1 TRP A 16 1.531 -1.402 -0.076 1.00 0.00 H new ATOM 0 HE1 TRP A 16 0.920 -0.766 -2.509 1.00 0.00 H new ATOM 0 HE3 TRP A 16 0.904 -6.074 -1.949 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 0.227 -2.172 -4.950 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 0.262 -6.420 -4.317 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -0.068 -4.482 -5.822 1.00 0.00 H new ATOM 263 N VAL A 17 3.490 -4.694 -2.030 1.00 0.00 N ATOM 264 CA VAL A 17 3.662 -5.155 -3.432 1.00 0.00 C ATOM 265 C VAL A 17 4.586 -6.372 -3.448 1.00 0.00 C ATOM 266 O VAL A 17 4.256 -7.402 -3.997 1.00 0.00 O ATOM 267 CB VAL A 17 4.228 -4.009 -4.278 1.00 0.00 C ATOM 268 CG1 VAL A 17 5.760 -4.019 -4.256 1.00 0.00 C ATOM 269 CG2 VAL A 17 3.733 -4.165 -5.717 1.00 0.00 C ATOM 0 H VAL A 17 3.709 -3.712 -1.862 1.00 0.00 H new ATOM 0 HA VAL A 17 2.702 -5.447 -3.858 1.00 0.00 H new ATOM 0 HB VAL A 17 3.888 -3.060 -3.863 1.00 0.00 H new ATOM 0 HG11 VAL A 17 6.138 -3.197 -4.863 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.110 -3.903 -3.230 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.124 -4.964 -4.659 1.00 0.00 H new ATOM 0 HG21 VAL A 17 4.130 -3.354 -6.328 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.072 -5.121 -6.117 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.644 -4.131 -5.733 1.00 0.00 H new ATOM 279 N GLY A 18 5.728 -6.275 -2.826 1.00 0.00 N ATOM 280 CA GLY A 18 6.655 -7.439 -2.792 1.00 0.00 C ATOM 281 C GLY A 18 5.939 -8.636 -2.161 1.00 0.00 C ATOM 282 O GLY A 18 6.389 -9.761 -2.250 1.00 0.00 O ATOM 0 H GLY A 18 6.059 -5.441 -2.341 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.983 -7.687 -3.801 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.548 -7.191 -2.219 1.00 0.00 H new ATOM 286 N GLU A 19 4.823 -8.400 -1.525 1.00 0.00 N ATOM 287 CA GLU A 19 4.068 -9.509 -0.888 1.00 0.00 C ATOM 288 C GLU A 19 3.029 -10.032 -1.867 1.00 0.00 C ATOM 289 O GLU A 19 3.033 -11.182 -2.257 1.00 0.00 O ATOM 290 CB GLU A 19 3.339 -8.970 0.345 1.00 0.00 C ATOM 291 CG GLU A 19 4.302 -8.159 1.202 1.00 0.00 C ATOM 292 CD GLU A 19 5.623 -8.917 1.362 1.00 0.00 C ATOM 293 OE1 GLU A 19 5.589 -10.024 1.873 1.00 0.00 O ATOM 294 OE2 GLU A 19 6.644 -8.377 0.970 1.00 0.00 O ATOM 0 H GLU A 19 4.401 -7.477 -1.421 1.00 0.00 H new ATOM 0 HA GLU A 19 4.756 -10.306 -0.606 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.499 -8.347 0.038 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.929 -9.796 0.926 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.483 -7.188 0.741 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.861 -7.970 2.180 1.00 0.00 H new ATOM 301 N ILE A 20 2.128 -9.181 -2.243 1.00 0.00 N ATOM 302 CA ILE A 20 1.051 -9.578 -3.178 1.00 0.00 C ATOM 303 C ILE A 20 1.608 -9.706 -4.596 1.00 0.00 C ATOM 304 O ILE A 20 1.377 -10.682 -5.282 1.00 0.00 O ATOM 305 CB ILE A 20 -0.020 -8.488 -3.137 1.00 0.00 C ATOM 306 CG1 ILE A 20 -0.976 -8.768 -1.987 1.00 0.00 C ATOM 307 CG2 ILE A 20 -0.802 -8.446 -4.455 1.00 0.00 C ATOM 308 CD1 ILE A 20 -2.133 -7.768 -2.026 1.00 0.00 C ATOM 0 H ILE A 20 2.091 -8.209 -1.937 1.00 0.00 H new ATOM 0 HA ILE A 20 0.631 -10.541 -2.889 1.00 0.00 H new ATOM 0 HB ILE A 20 0.466 -7.523 -2.992 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.359 -9.786 -2.059 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.449 -8.693 -1.036 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.559 -7.663 -4.404 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.118 -8.236 -5.277 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.286 -9.408 -4.622 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.817 -7.970 -1.201 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.742 -6.755 -1.933 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.666 -7.865 -2.972 1.00 0.00 H new ATOM 320 N MET A 21 2.315 -8.713 -5.046 1.00 0.00 N ATOM 321 CA MET A 21 2.859 -8.761 -6.427 1.00 0.00 C ATOM 322 C MET A 21 3.866 -9.912 -6.544 1.00 0.00 C ATOM 323 O MET A 21 4.224 -10.330 -7.628 1.00 0.00 O ATOM 324 CB MET A 21 3.515 -7.412 -6.753 1.00 0.00 C ATOM 325 CG MET A 21 5.008 -7.437 -6.418 1.00 0.00 C ATOM 326 SD MET A 21 5.959 -7.793 -7.916 1.00 0.00 S ATOM 327 CE MET A 21 5.726 -6.188 -8.719 1.00 0.00 C ATOM 0 H MET A 21 2.540 -7.870 -4.518 1.00 0.00 H new ATOM 0 HA MET A 21 2.057 -8.941 -7.143 1.00 0.00 H new ATOM 0 HB2 MET A 21 3.379 -7.183 -7.810 1.00 0.00 H new ATOM 0 HB3 MET A 21 3.025 -6.619 -6.189 1.00 0.00 H new ATOM 0 HG2 MET A 21 5.314 -6.478 -6.000 1.00 0.00 H new ATOM 0 HG3 MET A 21 5.208 -8.193 -5.659 1.00 0.00 H new ATOM 0 HE1 MET A 21 6.598 -5.957 -9.331 1.00 0.00 H new ATOM 0 HE2 MET A 21 4.838 -6.223 -9.351 1.00 0.00 H new ATOM 0 HE3 MET A 21 5.601 -5.416 -7.960 1.00 0.00 H new ATOM 337 N ASN A 22 4.321 -10.430 -5.434 1.00 0.00 N ATOM 338 CA ASN A 22 5.297 -11.554 -5.482 1.00 0.00 C ATOM 339 C ASN A 22 4.596 -12.852 -5.077 1.00 0.00 C ATOM 340 O ASN A 22 4.950 -13.926 -5.522 1.00 0.00 O ATOM 341 CB ASN A 22 6.446 -11.272 -4.512 1.00 0.00 C ATOM 342 CG ASN A 22 7.609 -12.220 -4.806 1.00 0.00 C ATOM 343 OD1 ASN A 22 7.968 -12.424 -5.948 1.00 0.00 O ATOM 344 ND2 ASN A 22 8.218 -12.812 -3.815 1.00 0.00 N ATOM 0 H ASN A 22 4.058 -10.123 -4.498 1.00 0.00 H new ATOM 0 HA ASN A 22 5.691 -11.652 -6.494 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.773 -10.237 -4.611 1.00 0.00 H new ATOM 0 HB3 ASN A 22 6.108 -11.403 -3.484 1.00 0.00 H new ATOM 0 HD21 ASN A 22 8.995 -13.446 -4.000 1.00 0.00 H new ATOM 0 HD22 ASN A 22 7.917 -12.641 -2.856 1.00 0.00 H new ATOM 351 N SER A 23 3.603 -12.761 -4.234 1.00 0.00 N ATOM 352 CA SER A 23 2.879 -13.987 -3.798 1.00 0.00 C ATOM 353 C SER A 23 1.758 -14.299 -4.790 1.00 0.00 C ATOM 354 O SER A 23 1.494 -13.463 -5.639 1.00 0.00 O ATOM 355 CB SER A 23 2.280 -13.756 -2.410 1.00 0.00 C ATOM 356 OG SER A 23 3.329 -13.552 -1.474 1.00 0.00 O ATOM 357 OXT SER A 23 1.180 -15.370 -4.685 1.00 0.00 O ATOM 0 H SER A 23 3.262 -11.889 -3.829 1.00 0.00 H new ATOM 0 HA SER A 23 3.574 -14.826 -3.761 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.618 -12.890 -2.426 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.675 -14.614 -2.115 1.00 0.00 H new ATOM 0 HG SER A 23 3.581 -12.605 -1.466 1.00 0.00 H new TER 363 SER A 23 ATOM 364 N GLY B 1 6.809 -10.156 8.807 1.00 0.00 N ATOM 365 CA GLY B 1 5.447 -10.389 9.367 1.00 0.00 C ATOM 366 C GLY B 1 4.403 -10.202 8.265 1.00 0.00 C ATOM 367 O GLY B 1 4.727 -10.132 7.097 1.00 0.00 O ATOM 0 H1 GLY B 1 7.403 -10.992 8.980 1.00 0.00 H new ATOM 0 H2 GLY B 1 6.739 -9.987 7.783 1.00 0.00 H new ATOM 0 H3 GLY B 1 7.236 -9.326 9.266 1.00 0.00 H new ATOM 0 HA2 GLY B 1 5.379 -11.396 9.780 1.00 0.00 H new ATOM 0 HA3 GLY B 1 5.255 -9.695 10.186 1.00 0.00 H new ATOM 373 N ILE B 2 3.151 -10.121 8.626 1.00 0.00 N ATOM 374 CA ILE B 2 2.092 -9.938 7.593 1.00 0.00 C ATOM 375 C ILE B 2 0.734 -9.747 8.273 1.00 0.00 C ATOM 376 O ILE B 2 0.555 -10.071 9.430 1.00 0.00 O ATOM 377 CB ILE B 2 2.043 -11.175 6.692 1.00 0.00 C ATOM 378 CG1 ILE B 2 1.199 -10.869 5.453 1.00 0.00 C ATOM 379 CG2 ILE B 2 1.418 -12.344 7.455 1.00 0.00 C ATOM 380 CD1 ILE B 2 1.916 -11.394 4.208 1.00 0.00 C ATOM 0 H ILE B 2 2.817 -10.173 9.588 1.00 0.00 H new ATOM 0 HA ILE B 2 2.320 -9.057 6.993 1.00 0.00 H new ATOM 0 HB ILE B 2 3.056 -11.441 6.389 1.00 0.00 H new ATOM 0 HG12 ILE B 2 0.217 -11.334 5.544 1.00 0.00 H new ATOM 0 HG13 ILE B 2 1.036 -9.795 5.367 1.00 0.00 H new ATOM 0 HG21 ILE B 2 1.385 -13.223 6.811 1.00 0.00 H new ATOM 0 HG22 ILE B 2 2.018 -12.564 8.338 1.00 0.00 H new ATOM 0 HG23 ILE B 2 0.406 -12.079 7.760 1.00 0.00 H new ATOM 0 HD11 ILE B 2 1.316 -11.177 3.324 1.00 0.00 H new ATOM 0 HD12 ILE B 2 2.887 -10.908 4.116 1.00 0.00 H new ATOM 0 HD13 ILE B 2 2.056 -12.471 4.296 1.00 0.00 H new ATOM 392 N GLY B 3 -0.223 -9.224 7.558 1.00 0.00 N ATOM 393 CA GLY B 3 -1.575 -9.010 8.151 1.00 0.00 C ATOM 394 C GLY B 3 -2.122 -7.657 7.703 1.00 0.00 C ATOM 395 O GLY B 3 -3.278 -7.341 7.908 1.00 0.00 O ATOM 0 H GLY B 3 -0.128 -8.934 6.585 1.00 0.00 H new ATOM 0 HA2 GLY B 3 -2.250 -9.807 7.840 1.00 0.00 H new ATOM 0 HA3 GLY B 3 -1.516 -9.048 9.239 1.00 0.00 H new ATOM 399 N LYS B 4 -1.310 -6.868 7.072 1.00 0.00 N ATOM 400 CA LYS B 4 -1.782 -5.549 6.580 1.00 0.00 C ATOM 401 C LYS B 4 -1.395 -5.438 5.110 1.00 0.00 C ATOM 402 O LYS B 4 -2.146 -4.953 4.290 1.00 0.00 O ATOM 403 CB LYS B 4 -1.136 -4.419 7.383 1.00 0.00 C ATOM 404 CG LYS B 4 0.213 -4.874 7.948 1.00 0.00 C ATOM 405 CD LYS B 4 0.672 -3.891 9.028 1.00 0.00 C ATOM 406 CE LYS B 4 -0.113 -4.144 10.317 1.00 0.00 C ATOM 407 NZ LYS B 4 -1.214 -3.147 10.434 1.00 0.00 N ATOM 0 H LYS B 4 -0.332 -7.079 6.873 1.00 0.00 H new ATOM 0 HA LYS B 4 -2.862 -5.466 6.697 1.00 0.00 H new ATOM 0 HB2 LYS B 4 -0.996 -3.545 6.747 1.00 0.00 H new ATOM 0 HB3 LYS B 4 -1.796 -4.118 8.197 1.00 0.00 H new ATOM 0 HG2 LYS B 4 0.124 -5.876 8.367 1.00 0.00 H new ATOM 0 HG3 LYS B 4 0.954 -4.927 7.151 1.00 0.00 H new ATOM 0 HD2 LYS B 4 1.740 -4.009 9.211 1.00 0.00 H new ATOM 0 HD3 LYS B 4 0.517 -2.866 8.691 1.00 0.00 H new ATOM 0 HE2 LYS B 4 -0.522 -5.154 10.313 1.00 0.00 H new ATOM 0 HE3 LYS B 4 0.550 -4.072 11.179 1.00 0.00 H new ATOM 0 HZ1 LYS B 4 -1.001 -2.484 11.207 1.00 0.00 H new ATOM 0 HZ2 LYS B 4 -1.303 -2.621 9.541 1.00 0.00 H new ATOM 0 HZ3 LYS B 4 -2.108 -3.639 10.636 1.00 0.00 H new ATOM 421 N TYR B 5 -0.230 -5.910 4.774 1.00 0.00 N ATOM 422 CA TYR B 5 0.221 -5.870 3.370 1.00 0.00 C ATOM 423 C TYR B 5 -0.762 -6.650 2.504 1.00 0.00 C ATOM 424 O TYR B 5 -0.849 -6.436 1.311 1.00 0.00 O ATOM 425 CB TYR B 5 1.600 -6.516 3.295 1.00 0.00 C ATOM 426 CG TYR B 5 2.452 -6.011 4.435 1.00 0.00 C ATOM 427 CD1 TYR B 5 3.033 -4.738 4.370 1.00 0.00 C ATOM 428 CD2 TYR B 5 2.660 -6.818 5.561 1.00 0.00 C ATOM 429 CE1 TYR B 5 3.823 -4.274 5.428 1.00 0.00 C ATOM 430 CE2 TYR B 5 3.450 -6.352 6.619 1.00 0.00 C ATOM 431 CZ TYR B 5 4.030 -5.080 6.553 1.00 0.00 C ATOM 432 OH TYR B 5 4.809 -4.622 7.597 1.00 0.00 O ATOM 0 H TYR B 5 0.434 -6.327 5.427 1.00 0.00 H new ATOM 0 HA TYR B 5 0.270 -4.841 3.012 1.00 0.00 H new ATOM 0 HB2 TYR B 5 1.509 -7.601 3.347 1.00 0.00 H new ATOM 0 HB3 TYR B 5 2.073 -6.281 2.341 1.00 0.00 H new ATOM 0 HD1 TYR B 5 2.871 -4.114 3.503 1.00 0.00 H new ATOM 0 HD2 TYR B 5 2.211 -7.799 5.613 1.00 0.00 H new ATOM 0 HE1 TYR B 5 4.273 -3.294 5.376 1.00 0.00 H new ATOM 0 HE2 TYR B 5 3.612 -6.975 7.487 1.00 0.00 H new ATOM 0 HH TYR B 5 4.849 -5.305 8.299 1.00 0.00 H new ATOM 442 N LEU B 6 -1.497 -7.560 3.083 1.00 0.00 N ATOM 443 CA LEU B 6 -2.453 -8.347 2.262 1.00 0.00 C ATOM 444 C LEU B 6 -3.895 -8.019 2.654 1.00 0.00 C ATOM 445 O LEU B 6 -4.831 -8.493 2.042 1.00 0.00 O ATOM 446 CB LEU B 6 -2.189 -9.837 2.483 1.00 0.00 C ATOM 447 CG LEU B 6 -1.015 -10.305 1.612 1.00 0.00 C ATOM 448 CD1 LEU B 6 -1.537 -10.709 0.235 1.00 0.00 C ATOM 449 CD2 LEU B 6 0.017 -9.180 1.456 1.00 0.00 C ATOM 0 H LEU B 6 -1.476 -7.789 4.077 1.00 0.00 H new ATOM 0 HA LEU B 6 -2.314 -8.093 1.211 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -1.967 -10.022 3.534 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -3.083 -10.412 2.240 1.00 0.00 H new ATOM 0 HG LEU B 6 -0.536 -11.158 2.093 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -0.705 -11.042 -0.386 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -2.257 -11.520 0.342 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -2.022 -9.854 -0.236 1.00 0.00 H new ATOM 0 HD21 LEU B 6 0.843 -9.528 0.836 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -0.453 -8.318 0.984 1.00 0.00 H new ATOM 0 HD23 LEU B 6 0.395 -8.895 2.438 1.00 0.00 H new ATOM 461 N HIS B 7 -4.091 -7.219 3.664 1.00 0.00 N ATOM 462 CA HIS B 7 -5.485 -6.883 4.067 1.00 0.00 C ATOM 463 C HIS B 7 -5.610 -5.382 4.326 1.00 0.00 C ATOM 464 O HIS B 7 -6.663 -4.893 4.683 1.00 0.00 O ATOM 465 CB HIS B 7 -5.852 -7.652 5.336 1.00 0.00 C ATOM 466 CG HIS B 7 -5.215 -9.011 5.301 1.00 0.00 C ATOM 467 ND1 HIS B 7 -4.232 -9.580 6.069 1.00 0.00 N flip ATOM 468 CD2 HIS B 7 -5.583 -9.978 4.379 1.00 0.00 C flip ATOM 469 CE1 HIS B 7 -3.989 -10.879 5.633 1.00 0.00 C flip ATOM 470 NE2 HIS B 7 -4.830 -11.068 4.612 1.00 0.00 N flip ATOM 0 H HIS B 7 -3.355 -6.787 4.223 1.00 0.00 H new ATOM 0 HA HIS B 7 -6.164 -7.163 3.261 1.00 0.00 H new ATOM 0 HB2 HIS B 7 -5.516 -7.104 6.216 1.00 0.00 H new ATOM 0 HB3 HIS B 7 -6.935 -7.748 5.415 1.00 0.00 H new ATOM 0 HD2 HIS B 7 -6.337 -9.875 3.613 1.00 0.00 H new ATOM 0 HE1 HIS B 7 -3.274 -11.583 6.034 1.00 0.00 H new ATOM 0 HE2 HIS B 7 -4.893 -11.933 4.075 1.00 0.00 H new ATOM 478 N SER B 8 -4.552 -4.642 4.146 1.00 0.00 N ATOM 479 CA SER B 8 -4.635 -3.174 4.382 1.00 0.00 C ATOM 480 C SER B 8 -3.804 -2.444 3.335 1.00 0.00 C ATOM 481 O SER B 8 -4.181 -1.398 2.846 1.00 0.00 O ATOM 482 CB SER B 8 -4.112 -2.845 5.780 1.00 0.00 C ATOM 483 OG SER B 8 -5.105 -3.178 6.742 1.00 0.00 O ATOM 0 H SER B 8 -3.640 -4.987 3.848 1.00 0.00 H new ATOM 0 HA SER B 8 -5.674 -2.853 4.306 1.00 0.00 H new ATOM 0 HB2 SER B 8 -3.196 -3.401 5.978 1.00 0.00 H new ATOM 0 HB3 SER B 8 -3.863 -1.786 5.848 1.00 0.00 H new ATOM 0 HG SER B 8 -5.850 -3.635 6.299 1.00 0.00 H new ATOM 489 N ALA B 9 -2.679 -2.988 2.978 1.00 0.00 N ATOM 490 CA ALA B 9 -1.835 -2.326 1.955 1.00 0.00 C ATOM 491 C ALA B 9 -2.557 -2.368 0.616 1.00 0.00 C ATOM 492 O ALA B 9 -2.893 -1.345 0.059 1.00 0.00 O ATOM 493 CB ALA B 9 -0.512 -3.068 1.828 1.00 0.00 C ATOM 0 H ALA B 9 -2.308 -3.862 3.351 1.00 0.00 H new ATOM 0 HA ALA B 9 -1.647 -1.293 2.248 1.00 0.00 H new ATOM 0 HB1 ALA B 9 0.108 -2.580 1.076 1.00 0.00 H new ATOM 0 HB2 ALA B 9 0.005 -3.056 2.787 1.00 0.00 H new ATOM 0 HB3 ALA B 9 -0.700 -4.099 1.530 1.00 0.00 H new ATOM 499 N LYS B 10 -2.787 -3.547 0.099 1.00 0.00 N ATOM 500 CA LYS B 10 -3.486 -3.681 -1.219 1.00 0.00 C ATOM 501 C LYS B 10 -4.517 -2.563 -1.394 1.00 0.00 C ATOM 502 O LYS B 10 -4.561 -1.903 -2.414 1.00 0.00 O ATOM 503 CB LYS B 10 -4.200 -5.031 -1.291 1.00 0.00 C ATOM 504 CG LYS B 10 -5.225 -5.132 -0.159 1.00 0.00 C ATOM 505 CD LYS B 10 -5.641 -6.594 0.029 1.00 0.00 C ATOM 506 CE LYS B 10 -7.035 -6.810 -0.565 1.00 0.00 C ATOM 507 NZ LYS B 10 -7.678 -7.983 0.094 1.00 0.00 N ATOM 0 H LYS B 10 -2.520 -4.430 0.534 1.00 0.00 H new ATOM 0 HA LYS B 10 -2.742 -3.611 -2.012 1.00 0.00 H new ATOM 0 HB2 LYS B 10 -4.696 -5.140 -2.255 1.00 0.00 H new ATOM 0 HB3 LYS B 10 -3.475 -5.841 -1.212 1.00 0.00 H new ATOM 0 HG2 LYS B 10 -4.800 -4.743 0.766 1.00 0.00 H new ATOM 0 HG3 LYS B 10 -6.098 -4.522 -0.390 1.00 0.00 H new ATOM 0 HD2 LYS B 10 -4.921 -7.253 -0.457 1.00 0.00 H new ATOM 0 HD3 LYS B 10 -5.642 -6.849 1.089 1.00 0.00 H new ATOM 0 HE2 LYS B 10 -7.646 -5.919 -0.422 1.00 0.00 H new ATOM 0 HE3 LYS B 10 -6.963 -6.977 -1.640 1.00 0.00 H new ATOM 0 HZ1 LYS B 10 -8.625 -8.131 -0.309 1.00 0.00 H new ATOM 0 HZ2 LYS B 10 -7.098 -8.831 -0.065 1.00 0.00 H new ATOM 0 HZ3 LYS B 10 -7.760 -7.806 1.115 1.00 0.00 H new ATOM 521 N LYS B 11 -5.345 -2.335 -0.411 1.00 0.00 N ATOM 522 CA LYS B 11 -6.361 -1.251 -0.536 1.00 0.00 C ATOM 523 C LYS B 11 -5.645 0.063 -0.845 1.00 0.00 C ATOM 524 O LYS B 11 -5.856 0.665 -1.880 1.00 0.00 O ATOM 525 CB LYS B 11 -7.140 -1.121 0.776 1.00 0.00 C ATOM 526 CG LYS B 11 -7.908 -2.418 1.048 1.00 0.00 C ATOM 527 CD LYS B 11 -8.978 -2.618 -0.031 1.00 0.00 C ATOM 528 CE LYS B 11 -9.622 -3.995 0.134 1.00 0.00 C ATOM 529 NZ LYS B 11 -11.092 -3.884 -0.083 1.00 0.00 N ATOM 0 H LYS B 11 -5.362 -2.850 0.469 1.00 0.00 H new ATOM 0 HA LYS B 11 -7.059 -1.488 -1.339 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -6.455 -0.913 1.598 1.00 0.00 H new ATOM 0 HB3 LYS B 11 -7.833 -0.282 0.718 1.00 0.00 H new ATOM 0 HG2 LYS B 11 -7.221 -3.264 1.055 1.00 0.00 H new ATOM 0 HG3 LYS B 11 -8.373 -2.377 2.033 1.00 0.00 H new ATOM 0 HD2 LYS B 11 -9.737 -1.839 0.046 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -8.531 -2.531 -1.021 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -9.190 -4.698 -0.578 1.00 0.00 H new ATOM 0 HE3 LYS B 11 -9.419 -4.386 1.131 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -11.531 -4.820 0.029 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -11.497 -3.226 0.613 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -11.275 -3.528 -1.043 1.00 0.00 H new ATOM 543 N PHE B 12 -4.791 0.508 0.034 1.00 0.00 N ATOM 544 CA PHE B 12 -4.055 1.773 -0.225 1.00 0.00 C ATOM 545 C PHE B 12 -3.100 1.556 -1.399 1.00 0.00 C ATOM 546 O PHE B 12 -2.758 2.470 -2.112 1.00 0.00 O ATOM 547 CB PHE B 12 -3.258 2.164 1.021 1.00 0.00 C ATOM 548 CG PHE B 12 -4.064 1.846 2.256 1.00 0.00 C ATOM 549 CD1 PHE B 12 -5.446 2.072 2.269 1.00 0.00 C ATOM 550 CD2 PHE B 12 -3.430 1.323 3.388 1.00 0.00 C ATOM 551 CE1 PHE B 12 -6.193 1.776 3.415 1.00 0.00 C ATOM 552 CE2 PHE B 12 -4.177 1.027 4.535 1.00 0.00 C ATOM 553 CZ PHE B 12 -5.557 1.253 4.548 1.00 0.00 C ATOM 0 H PHE B 12 -4.572 0.050 0.919 1.00 0.00 H new ATOM 0 HA PHE B 12 -4.758 2.571 -0.464 1.00 0.00 H new ATOM 0 HB2 PHE B 12 -2.311 1.625 1.044 1.00 0.00 H new ATOM 0 HB3 PHE B 12 -3.019 3.227 0.994 1.00 0.00 H new ATOM 0 HD1 PHE B 12 -5.935 2.475 1.395 1.00 0.00 H new ATOM 0 HD2 PHE B 12 -2.364 1.147 3.377 1.00 0.00 H new ATOM 0 HE1 PHE B 12 -7.259 1.951 3.426 1.00 0.00 H new ATOM 0 HE2 PHE B 12 -3.687 0.624 5.409 1.00 0.00 H new ATOM 0 HZ PHE B 12 -6.133 1.024 5.433 1.00 0.00 H new ATOM 563 N GLY B 13 -2.667 0.347 -1.608 1.00 0.00 N ATOM 564 CA GLY B 13 -1.740 0.081 -2.741 1.00 0.00 C ATOM 565 C GLY B 13 -2.316 0.712 -4.006 1.00 0.00 C ATOM 566 O GLY B 13 -1.613 1.330 -4.782 1.00 0.00 O ATOM 0 H GLY B 13 -2.914 -0.467 -1.045 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -0.755 0.495 -2.528 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -1.611 -0.992 -2.880 1.00 0.00 H new ATOM 570 N LYS B 14 -3.594 0.558 -4.220 1.00 0.00 N ATOM 571 CA LYS B 14 -4.223 1.144 -5.436 1.00 0.00 C ATOM 572 C LYS B 14 -4.656 2.589 -5.165 1.00 0.00 C ATOM 573 O LYS B 14 -4.822 3.375 -6.077 1.00 0.00 O ATOM 574 CB LYS B 14 -5.454 0.317 -5.815 1.00 0.00 C ATOM 575 CG LYS B 14 -5.021 -1.097 -6.205 1.00 0.00 C ATOM 576 CD LYS B 14 -5.220 -1.296 -7.709 1.00 0.00 C ATOM 577 CE LYS B 14 -3.928 -0.940 -8.445 1.00 0.00 C ATOM 578 NZ LYS B 14 -4.240 -0.041 -9.593 1.00 0.00 N ATOM 0 H LYS B 14 -4.230 0.051 -3.604 1.00 0.00 H new ATOM 0 HA LYS B 14 -3.498 1.134 -6.250 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -6.150 0.277 -4.977 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -5.981 0.789 -6.645 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -3.975 -1.254 -5.942 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -5.603 -1.833 -5.650 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -5.496 -2.330 -7.917 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -6.038 -0.670 -8.065 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -3.233 -0.449 -7.764 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -3.439 -1.846 -8.802 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -3.361 0.201 -10.093 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -4.888 -0.525 -10.246 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -4.688 0.829 -9.241 1.00 0.00 H new ATOM 592 N ALA B 15 -4.852 2.947 -3.925 1.00 0.00 N ATOM 593 CA ALA B 15 -5.286 4.341 -3.616 1.00 0.00 C ATOM 594 C ALA B 15 -4.066 5.214 -3.318 1.00 0.00 C ATOM 595 O ALA B 15 -3.912 6.291 -3.857 1.00 0.00 O ATOM 596 CB ALA B 15 -6.204 4.332 -2.394 1.00 0.00 C ATOM 0 H ALA B 15 -4.731 2.338 -3.115 1.00 0.00 H new ATOM 0 HA ALA B 15 -5.819 4.745 -4.477 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -6.520 5.351 -2.169 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -7.080 3.717 -2.601 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -5.667 3.922 -1.539 1.00 0.00 H new ATOM 602 N TRP B 16 -3.200 4.755 -2.460 1.00 0.00 N ATOM 603 CA TRP B 16 -1.992 5.547 -2.118 1.00 0.00 C ATOM 604 C TRP B 16 -1.151 5.760 -3.379 1.00 0.00 C ATOM 605 O TRP B 16 -0.684 6.846 -3.651 1.00 0.00 O ATOM 606 CB TRP B 16 -1.188 4.807 -1.029 1.00 0.00 C ATOM 607 CG TRP B 16 -0.146 3.916 -1.636 1.00 0.00 C ATOM 608 CD1 TRP B 16 -0.118 2.567 -1.550 1.00 0.00 C ATOM 609 CD2 TRP B 16 1.022 4.299 -2.400 1.00 0.00 C ATOM 610 NE1 TRP B 16 0.988 2.100 -2.239 1.00 0.00 N ATOM 611 CE2 TRP B 16 1.724 3.133 -2.780 1.00 0.00 C ATOM 612 CE3 TRP B 16 1.525 5.538 -2.797 1.00 0.00 C ATOM 613 CZ2 TRP B 16 2.894 3.203 -3.539 1.00 0.00 C ATOM 614 CZ3 TRP B 16 2.693 5.618 -3.557 1.00 0.00 C ATOM 615 CH2 TRP B 16 3.380 4.455 -3.932 1.00 0.00 C ATOM 0 H TRP B 16 -3.279 3.859 -1.979 1.00 0.00 H new ATOM 0 HA TRP B 16 -2.279 6.524 -1.729 1.00 0.00 H new ATOM 0 HB2 TRP B 16 -0.711 5.532 -0.370 1.00 0.00 H new ATOM 0 HB3 TRP B 16 -1.864 4.213 -0.414 1.00 0.00 H new ATOM 0 HD1 TRP B 16 -0.840 1.955 -1.030 1.00 0.00 H new ATOM 0 HE1 TRP B 16 1.229 1.113 -2.335 1.00 0.00 H new ATOM 0 HE3 TRP B 16 1.007 6.442 -2.514 1.00 0.00 H new ATOM 0 HZ2 TRP B 16 3.418 2.301 -3.820 1.00 0.00 H new ATOM 0 HZ3 TRP B 16 3.071 6.584 -3.859 1.00 0.00 H new ATOM 0 HH2 TRP B 16 4.282 4.525 -4.522 1.00 0.00 H new ATOM 626 N VAL B 17 -0.937 4.734 -4.152 1.00 0.00 N ATOM 627 CA VAL B 17 -0.117 4.916 -5.377 1.00 0.00 C ATOM 628 C VAL B 17 -0.843 5.885 -6.311 1.00 0.00 C ATOM 629 O VAL B 17 -0.277 6.849 -6.786 1.00 0.00 O ATOM 630 CB VAL B 17 0.115 3.555 -6.057 1.00 0.00 C ATOM 631 CG1 VAL B 17 -0.955 3.288 -7.122 1.00 0.00 C ATOM 632 CG2 VAL B 17 1.497 3.552 -6.711 1.00 0.00 C ATOM 0 H VAL B 17 -1.289 3.790 -3.991 1.00 0.00 H new ATOM 0 HA VAL B 17 0.858 5.331 -5.123 1.00 0.00 H new ATOM 0 HB VAL B 17 0.054 2.770 -5.303 1.00 0.00 H new ATOM 0 HG11 VAL B 17 -0.770 2.321 -7.589 1.00 0.00 H new ATOM 0 HG12 VAL B 17 -1.940 3.283 -6.655 1.00 0.00 H new ATOM 0 HG13 VAL B 17 -0.917 4.070 -7.880 1.00 0.00 H new ATOM 0 HG21 VAL B 17 1.668 2.590 -7.195 1.00 0.00 H new ATOM 0 HG22 VAL B 17 1.549 4.347 -7.455 1.00 0.00 H new ATOM 0 HG23 VAL B 17 2.260 3.716 -5.950 1.00 0.00 H new ATOM 642 N GLY B 18 -2.106 5.663 -6.547 1.00 0.00 N ATOM 643 CA GLY B 18 -2.864 6.601 -7.416 1.00 0.00 C ATOM 644 C GLY B 18 -2.780 8.001 -6.803 1.00 0.00 C ATOM 645 O GLY B 18 -3.102 8.989 -7.431 1.00 0.00 O ATOM 0 H GLY B 18 -2.642 4.878 -6.178 1.00 0.00 H new ATOM 0 HA2 GLY B 18 -2.450 6.603 -8.424 1.00 0.00 H new ATOM 0 HA3 GLY B 18 -3.904 6.285 -7.499 1.00 0.00 H new ATOM 649 N GLU B 19 -2.341 8.084 -5.573 1.00 0.00 N ATOM 650 CA GLU B 19 -2.218 9.392 -4.895 1.00 0.00 C ATOM 651 C GLU B 19 -0.818 9.944 -5.150 1.00 0.00 C ATOM 652 O GLU B 19 -0.640 10.938 -5.825 1.00 0.00 O ATOM 653 CB GLU B 19 -2.429 9.169 -3.390 1.00 0.00 C ATOM 654 CG GLU B 19 -1.644 10.196 -2.574 1.00 0.00 C ATOM 655 CD GLU B 19 -1.923 11.602 -3.107 1.00 0.00 C ATOM 656 OE1 GLU B 19 -2.956 11.783 -3.732 1.00 0.00 O ATOM 657 OE2 GLU B 19 -1.101 12.474 -2.881 1.00 0.00 O ATOM 0 H GLU B 19 -2.060 7.283 -5.008 1.00 0.00 H new ATOM 0 HA GLU B 19 -2.956 10.100 -5.270 1.00 0.00 H new ATOM 0 HB2 GLU B 19 -3.490 9.243 -3.152 1.00 0.00 H new ATOM 0 HB3 GLU B 19 -2.111 8.162 -3.119 1.00 0.00 H new ATOM 0 HG2 GLU B 19 -1.927 10.132 -1.523 1.00 0.00 H new ATOM 0 HG3 GLU B 19 -0.577 9.981 -2.631 1.00 0.00 H new ATOM 664 N ILE B 20 0.176 9.310 -4.599 1.00 0.00 N ATOM 665 CA ILE B 20 1.559 9.806 -4.797 1.00 0.00 C ATOM 666 C ILE B 20 2.046 9.448 -6.199 1.00 0.00 C ATOM 667 O ILE B 20 2.714 10.226 -6.852 1.00 0.00 O ATOM 668 CB ILE B 20 2.474 9.156 -3.770 1.00 0.00 C ATOM 669 CG1 ILE B 20 2.151 9.700 -2.382 1.00 0.00 C ATOM 670 CG2 ILE B 20 3.933 9.457 -4.114 1.00 0.00 C ATOM 671 CD1 ILE B 20 3.042 9.012 -1.345 1.00 0.00 C ATOM 0 H ILE B 20 0.089 8.473 -4.022 1.00 0.00 H new ATOM 0 HA ILE B 20 1.573 10.889 -4.678 1.00 0.00 H new ATOM 0 HB ILE B 20 2.319 8.077 -3.781 1.00 0.00 H new ATOM 0 HG12 ILE B 20 2.310 10.778 -2.356 1.00 0.00 H new ATOM 0 HG13 ILE B 20 1.101 9.527 -2.147 1.00 0.00 H new ATOM 0 HG21 ILE B 20 4.585 8.990 -3.376 1.00 0.00 H new ATOM 0 HG22 ILE B 20 4.163 9.061 -5.103 1.00 0.00 H new ATOM 0 HG23 ILE B 20 4.093 10.535 -4.108 1.00 0.00 H new ATOM 0 HD11 ILE B 20 2.812 9.400 -0.353 1.00 0.00 H new ATOM 0 HD12 ILE B 20 2.861 7.937 -1.365 1.00 0.00 H new ATOM 0 HD13 ILE B 20 4.089 9.208 -1.577 1.00 0.00 H new ATOM 683 N MET B 21 1.730 8.273 -6.662 1.00 0.00 N ATOM 684 CA MET B 21 2.188 7.864 -8.015 1.00 0.00 C ATOM 685 C MET B 21 1.575 8.786 -9.075 1.00 0.00 C ATOM 686 O MET B 21 2.071 8.882 -10.180 1.00 0.00 O ATOM 687 CB MET B 21 1.768 6.418 -8.278 1.00 0.00 C ATOM 688 CG MET B 21 2.929 5.663 -8.923 1.00 0.00 C ATOM 689 SD MET B 21 3.168 6.255 -10.617 1.00 0.00 S ATOM 690 CE MET B 21 2.301 4.904 -11.454 1.00 0.00 C ATOM 0 H MET B 21 1.175 7.579 -6.162 1.00 0.00 H new ATOM 0 HA MET B 21 3.274 7.940 -8.067 1.00 0.00 H new ATOM 0 HB2 MET B 21 1.480 5.936 -7.344 1.00 0.00 H new ATOM 0 HB3 MET B 21 0.896 6.394 -8.931 1.00 0.00 H new ATOM 0 HG2 MET B 21 3.840 5.811 -8.343 1.00 0.00 H new ATOM 0 HG3 MET B 21 2.724 4.593 -8.926 1.00 0.00 H new ATOM 0 HE1 MET B 21 2.326 5.068 -12.531 1.00 0.00 H new ATOM 0 HE2 MET B 21 2.789 3.958 -11.220 1.00 0.00 H new ATOM 0 HE3 MET B 21 1.265 4.871 -11.116 1.00 0.00 H new ATOM 700 N ASN B 22 0.508 9.471 -8.755 1.00 0.00 N ATOM 701 CA ASN B 22 -0.106 10.380 -9.765 1.00 0.00 C ATOM 702 C ASN B 22 0.186 11.839 -9.389 1.00 0.00 C ATOM 703 O ASN B 22 0.095 12.732 -10.208 1.00 0.00 O ATOM 704 CB ASN B 22 -1.624 10.134 -9.832 1.00 0.00 C ATOM 705 CG ASN B 22 -2.359 11.013 -8.813 1.00 0.00 C ATOM 706 OD1 ASN B 22 -1.817 11.350 -7.781 1.00 0.00 O ATOM 707 ND2 ASN B 22 -3.579 11.403 -9.066 1.00 0.00 N ATOM 0 H ASN B 22 0.041 9.441 -7.849 1.00 0.00 H new ATOM 0 HA ASN B 22 0.323 10.178 -10.746 1.00 0.00 H new ATOM 0 HB2 ASN B 22 -1.989 10.350 -10.836 1.00 0.00 H new ATOM 0 HB3 ASN B 22 -1.837 9.083 -9.634 1.00 0.00 H new ATOM 0 HD21 ASN B 22 -4.076 11.991 -8.396 1.00 0.00 H new ATOM 0 HD22 ASN B 22 -4.035 11.120 -9.933 1.00 0.00 H new ATOM 714 N SER B 23 0.535 12.085 -8.155 1.00 0.00 N ATOM 715 CA SER B 23 0.830 13.482 -7.726 1.00 0.00 C ATOM 716 C SER B 23 2.284 13.578 -7.261 1.00 0.00 C ATOM 717 O SER B 23 3.054 14.252 -7.925 1.00 0.00 O ATOM 718 CB SER B 23 -0.100 13.867 -6.574 1.00 0.00 C ATOM 719 OG SER B 23 -1.450 13.728 -6.993 1.00 0.00 O ATOM 720 OXT SER B 23 2.601 12.980 -6.247 1.00 0.00 O ATOM 0 H SER B 23 0.629 11.378 -7.425 1.00 0.00 H new ATOM 0 HA SER B 23 0.672 14.160 -8.564 1.00 0.00 H new ATOM 0 HB2 SER B 23 0.091 13.232 -5.709 1.00 0.00 H new ATOM 0 HB3 SER B 23 0.093 14.894 -6.264 1.00 0.00 H new ATOM 0 HG SER B 23 -1.700 12.781 -6.981 1.00 0.00 H new TER 726 SER B 23