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 : no HE2:sc= -4.25! C(o=-4.3!,f=-7.8!) USER MOD Single : A 8 SER OG : rot -67:sc= 0.0149 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 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -2.3! C(o=-2.3!,f=-5.1!) USER MOD Single : B 4 LYS NZ :NH3+ -104:sc= -0.309 (180deg=-1.44) USER MOD Single : B 5 TYR OH : rot 180:sc= 0 USER MOD Single : B 7 HIS :FLIP no HD1:sc= -1.35 F(o=-2.9,f=-1.4) USER MOD Single : B 8 SER OG : rot -8:sc= 0.619 USER MOD Single : B 10 LYS NZ :NH3+ 164:sc=-0.00207 (180deg=-0.0931) USER MOD Single : B 11 LYS NZ :NH3+ -163:sc= -0.0283 (180deg=-0.468) 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 -3.957 11.653 4.306 1.00 0.00 N ATOM 30 CA GLY A 3 -3.271 11.690 5.628 1.00 0.00 C ATOM 31 C GLY A 3 -2.990 10.261 6.080 1.00 0.00 C ATOM 32 O GLY A 3 -2.775 9.990 7.245 1.00 0.00 O ATOM 0 HA2 GLY A 3 -2.340 12.252 5.554 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.894 12.202 6.362 1.00 0.00 H new ATOM 36 N LYS A 4 -2.984 9.348 5.153 1.00 0.00 N ATOM 37 CA LYS A 4 -2.707 7.925 5.491 1.00 0.00 C ATOM 38 C LYS A 4 -1.910 7.317 4.340 1.00 0.00 C ATOM 39 O LYS A 4 -0.952 6.596 4.543 1.00 0.00 O ATOM 40 CB LYS A 4 -4.018 7.145 5.681 1.00 0.00 C ATOM 41 CG LYS A 4 -5.223 8.091 5.608 1.00 0.00 C ATOM 42 CD LYS A 4 -6.501 7.313 5.926 1.00 0.00 C ATOM 43 CE LYS A 4 -6.960 7.640 7.348 1.00 0.00 C ATOM 44 NZ LYS A 4 -8.351 7.142 7.548 1.00 0.00 N ATOM 0 H LYS A 4 -3.161 9.528 4.165 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.145 7.870 6.423 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.105 6.376 4.913 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.007 6.634 6.644 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.098 8.911 6.315 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.292 8.534 4.614 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -7.283 7.571 5.212 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.321 6.242 5.828 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.289 7.179 8.073 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.920 8.716 7.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.664 7.364 8.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -8.986 7.602 6.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.375 6.112 7.404 1.00 0.00 H new ATOM 58 N TYR A 5 -2.286 7.628 3.129 1.00 0.00 N ATOM 59 CA TYR A 5 -1.547 7.100 1.958 1.00 0.00 C ATOM 60 C TYR A 5 -0.138 7.678 1.958 1.00 0.00 C ATOM 61 O TYR A 5 0.764 7.142 1.345 1.00 0.00 O ATOM 62 CB TYR A 5 -2.267 7.518 0.682 1.00 0.00 C ATOM 63 CG TYR A 5 -3.759 7.364 0.867 1.00 0.00 C ATOM 64 CD1 TYR A 5 -4.353 6.096 0.777 1.00 0.00 C ATOM 65 CD2 TYR A 5 -4.550 8.490 1.125 1.00 0.00 C ATOM 66 CE1 TYR A 5 -5.736 5.959 0.946 1.00 0.00 C ATOM 67 CE2 TYR A 5 -5.933 8.351 1.293 1.00 0.00 C ATOM 68 CZ TYR A 5 -6.526 7.086 1.204 1.00 0.00 C ATOM 69 OH TYR A 5 -7.890 6.950 1.369 1.00 0.00 O ATOM 0 H TYR A 5 -3.079 8.229 2.904 1.00 0.00 H new ATOM 0 HA TYR A 5 -1.497 6.012 2.009 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.026 8.553 0.439 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.929 6.907 -0.155 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -3.744 5.227 0.578 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -4.093 9.466 1.194 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.194 4.983 0.877 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.543 9.220 1.491 1.00 0.00 H new ATOM 0 HH TYR A 5 -8.288 7.829 1.542 1.00 0.00 H new ATOM 79 N LEU A 6 0.060 8.772 2.636 1.00 0.00 N ATOM 80 CA LEU A 6 1.411 9.380 2.661 1.00 0.00 C ATOM 81 C LEU A 6 2.051 9.170 4.035 1.00 0.00 C ATOM 82 O LEU A 6 3.122 9.674 4.310 1.00 0.00 O ATOM 83 CB LEU A 6 1.286 10.877 2.384 1.00 0.00 C ATOM 84 CG LEU A 6 0.929 11.099 0.914 1.00 0.00 C ATOM 85 CD1 LEU A 6 2.046 10.547 0.033 1.00 0.00 C ATOM 86 CD2 LEU A 6 -0.379 10.375 0.584 1.00 0.00 C ATOM 0 H LEU A 6 -0.654 9.267 3.171 1.00 0.00 H new ATOM 0 HA LEU A 6 2.036 8.910 1.901 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.519 11.313 3.025 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.223 11.380 2.621 1.00 0.00 H new ATOM 0 HG LEU A 6 0.808 12.167 0.730 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.794 10.704 -1.016 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.979 11.062 0.263 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.165 9.480 0.222 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.629 10.536 -0.465 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.261 9.307 0.769 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.180 10.765 1.212 1.00 0.00 H new ATOM 98 N HIS A 7 1.408 8.437 4.902 1.00 0.00 N ATOM 99 CA HIS A 7 1.996 8.215 6.253 1.00 0.00 C ATOM 100 C HIS A 7 1.839 6.750 6.662 1.00 0.00 C ATOM 101 O HIS A 7 2.093 6.384 7.792 1.00 0.00 O ATOM 102 CB HIS A 7 1.282 9.105 7.274 1.00 0.00 C ATOM 103 CG HIS A 7 1.055 10.467 6.678 1.00 0.00 C ATOM 104 ND1 HIS A 7 2.041 11.140 5.974 1.00 0.00 N ATOM 105 CD2 HIS A 7 -0.039 11.295 6.675 1.00 0.00 C ATOM 106 CE1 HIS A 7 1.524 12.318 5.580 1.00 0.00 C ATOM 107 NE2 HIS A 7 0.260 12.463 5.982 1.00 0.00 N ATOM 0 H HIS A 7 0.509 7.986 4.736 1.00 0.00 H new ATOM 0 HA HIS A 7 3.056 8.466 6.223 1.00 0.00 H new ATOM 0 HB2 HIS A 7 0.330 8.658 7.560 1.00 0.00 H new ATOM 0 HB3 HIS A 7 1.880 9.188 8.181 1.00 0.00 H new ATOM 0 HD1 HIS A 7 2.986 10.804 5.788 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -0.988 11.073 7.140 1.00 0.00 H new ATOM 0 HE1 HIS A 7 2.066 13.056 5.008 1.00 0.00 H new ATOM 115 N SER A 8 1.431 5.905 5.757 1.00 0.00 N ATOM 116 CA SER A 8 1.274 4.469 6.115 1.00 0.00 C ATOM 117 C SER A 8 1.200 3.625 4.847 1.00 0.00 C ATOM 118 O SER A 8 1.711 2.524 4.797 1.00 0.00 O ATOM 119 CB SER A 8 -0.003 4.280 6.935 1.00 0.00 C ATOM 120 OG SER A 8 0.190 3.222 7.865 1.00 0.00 O ATOM 0 H SER A 8 1.201 6.144 4.792 1.00 0.00 H new ATOM 0 HA SER A 8 2.133 4.151 6.706 1.00 0.00 H new ATOM 0 HB2 SER A 8 -0.251 5.202 7.461 1.00 0.00 H new ATOM 0 HB3 SER A 8 -0.842 4.053 6.277 1.00 0.00 H new ATOM 0 HG SER A 8 0.282 2.374 7.382 1.00 0.00 H new ATOM 126 N ALA A 9 0.581 4.128 3.821 1.00 0.00 N ATOM 127 CA ALA A 9 0.498 3.338 2.565 1.00 0.00 C ATOM 128 C ALA A 9 1.908 3.127 2.032 1.00 0.00 C ATOM 129 O ALA A 9 2.416 2.024 2.008 1.00 0.00 O ATOM 130 CB ALA A 9 -0.317 4.100 1.525 1.00 0.00 C ATOM 0 H ALA A 9 0.132 5.044 3.796 1.00 0.00 H new ATOM 0 HA ALA A 9 0.017 2.380 2.765 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.374 3.515 0.607 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.323 4.274 1.907 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.162 5.057 1.317 1.00 0.00 H new ATOM 136 N LYS A 10 2.529 4.194 1.605 1.00 0.00 N ATOM 137 CA LYS A 10 3.921 4.116 1.059 1.00 0.00 C ATOM 138 C LYS A 10 4.698 2.973 1.719 1.00 0.00 C ATOM 139 O LYS A 10 5.201 2.091 1.052 1.00 0.00 O ATOM 140 CB LYS A 10 4.654 5.429 1.338 1.00 0.00 C ATOM 141 CG LYS A 10 3.940 6.585 0.637 1.00 0.00 C ATOM 142 CD LYS A 10 4.452 7.909 1.206 1.00 0.00 C ATOM 143 CE LYS A 10 5.979 7.940 1.130 1.00 0.00 C ATOM 144 NZ LYS A 10 6.423 9.236 0.541 1.00 0.00 N ATOM 0 H LYS A 10 2.127 5.131 1.610 1.00 0.00 H new ATOM 0 HA LYS A 10 3.859 3.936 -0.014 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.693 5.612 2.412 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.684 5.361 0.989 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.121 6.542 -0.437 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.863 6.505 0.782 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.032 8.744 0.646 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.126 8.023 2.240 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.406 7.816 2.125 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.340 7.110 0.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.462 9.256 0.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.027 9.336 -0.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.091 10.020 1.137 1.00 0.00 H new ATOM 158 N LYS A 11 4.803 2.980 3.023 1.00 0.00 N ATOM 159 CA LYS A 11 5.552 1.888 3.711 1.00 0.00 C ATOM 160 C LYS A 11 5.154 0.548 3.099 1.00 0.00 C ATOM 161 O LYS A 11 5.949 -0.111 2.458 1.00 0.00 O ATOM 162 CB LYS A 11 5.214 1.890 5.204 1.00 0.00 C ATOM 163 CG LYS A 11 5.926 3.060 5.886 1.00 0.00 C ATOM 164 CD LYS A 11 6.721 2.545 7.088 1.00 0.00 C ATOM 165 CE LYS A 11 6.338 3.345 8.334 1.00 0.00 C ATOM 166 NZ LYS A 11 5.139 2.730 8.970 1.00 0.00 N ATOM 0 H LYS A 11 4.405 3.690 3.637 1.00 0.00 H new ATOM 0 HA LYS A 11 6.623 2.046 3.588 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.136 1.975 5.344 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.521 0.948 5.659 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.594 3.554 5.180 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.198 3.803 6.210 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.517 1.486 7.246 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.790 2.638 6.897 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.169 3.360 9.039 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.129 4.380 8.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.878 3.274 9.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.347 2.737 8.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.354 1.749 9.241 1.00 0.00 H new ATOM 180 N PHE A 12 3.926 0.145 3.272 1.00 0.00 N ATOM 181 CA PHE A 12 3.486 -1.143 2.679 1.00 0.00 C ATOM 182 C PHE A 12 3.515 -1.005 1.159 1.00 0.00 C ATOM 183 O PHE A 12 3.793 -1.944 0.444 1.00 0.00 O ATOM 184 CB PHE A 12 2.064 -1.466 3.142 1.00 0.00 C ATOM 185 CG PHE A 12 1.907 -1.072 4.591 1.00 0.00 C ATOM 186 CD1 PHE A 12 2.945 -1.316 5.498 1.00 0.00 C ATOM 187 CD2 PHE A 12 0.723 -0.465 5.028 1.00 0.00 C ATOM 188 CE1 PHE A 12 2.801 -0.951 6.842 1.00 0.00 C ATOM 189 CE2 PHE A 12 0.578 -0.101 6.372 1.00 0.00 C ATOM 190 CZ PHE A 12 1.617 -0.344 7.279 1.00 0.00 C ATOM 0 H PHE A 12 3.213 0.651 3.797 1.00 0.00 H new ATOM 0 HA PHE A 12 4.148 -1.949 2.996 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.339 -0.931 2.528 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.863 -2.530 3.019 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.857 -1.786 5.161 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.078 -0.278 4.328 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.603 -1.137 7.541 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.335 0.367 6.709 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.505 -0.063 8.316 1.00 0.00 H new ATOM 200 N GLY A 13 3.236 0.169 0.659 1.00 0.00 N ATOM 201 CA GLY A 13 3.254 0.373 -0.817 1.00 0.00 C ATOM 202 C GLY A 13 4.487 -0.311 -1.406 1.00 0.00 C ATOM 203 O GLY A 13 4.467 -0.797 -2.519 1.00 0.00 O ATOM 0 H GLY A 13 2.997 0.994 1.209 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.348 -0.037 -1.263 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.269 1.438 -1.048 1.00 0.00 H new ATOM 207 N LYS A 14 5.563 -0.354 -0.667 1.00 0.00 N ATOM 208 CA LYS A 14 6.794 -1.011 -1.187 1.00 0.00 C ATOM 209 C LYS A 14 6.908 -2.424 -0.608 1.00 0.00 C ATOM 210 O LYS A 14 7.504 -3.300 -1.202 1.00 0.00 O ATOM 211 CB LYS A 14 8.020 -0.190 -0.780 1.00 0.00 C ATOM 212 CG LYS A 14 8.297 0.877 -1.842 1.00 0.00 C ATOM 213 CD LYS A 14 8.862 0.212 -3.099 1.00 0.00 C ATOM 214 CE LYS A 14 10.390 0.254 -3.056 1.00 0.00 C ATOM 215 NZ LYS A 14 10.889 1.219 -4.077 1.00 0.00 N ATOM 0 H LYS A 14 5.642 0.037 0.272 1.00 0.00 H new ATOM 0 HA LYS A 14 6.741 -1.071 -2.274 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.850 0.281 0.188 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.887 -0.842 -0.670 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.379 1.413 -2.083 1.00 0.00 H new ATOM 0 HG3 LYS A 14 9.004 1.613 -1.458 1.00 0.00 H new ATOM 0 HD2 LYS A 14 8.518 -0.820 -3.163 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.499 0.725 -3.989 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.729 0.551 -2.063 1.00 0.00 H new ATOM 0 HE3 LYS A 14 10.797 -0.739 -3.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.928 1.248 -4.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.577 0.917 -5.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.510 2.166 -3.874 1.00 0.00 H new ATOM 229 N ALA A 15 6.346 -2.651 0.549 1.00 0.00 N ATOM 230 CA ALA A 15 6.431 -4.009 1.163 1.00 0.00 C ATOM 231 C ALA A 15 5.233 -4.853 0.726 1.00 0.00 C ATOM 232 O ALA A 15 5.374 -5.999 0.349 1.00 0.00 O ATOM 233 CB ALA A 15 6.423 -3.881 2.687 1.00 0.00 C ATOM 0 H ALA A 15 5.833 -1.958 1.094 1.00 0.00 H new ATOM 0 HA ALA A 15 7.353 -4.490 0.837 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.485 -4.872 3.136 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.277 -3.284 3.006 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.501 -3.395 3.006 1.00 0.00 H new ATOM 239 N TRP A 16 4.054 -4.298 0.780 1.00 0.00 N ATOM 240 CA TRP A 16 2.850 -5.068 0.375 1.00 0.00 C ATOM 241 C TRP A 16 2.984 -5.498 -1.087 1.00 0.00 C ATOM 242 O TRP A 16 2.698 -6.621 -1.444 1.00 0.00 O ATOM 243 CB TRP A 16 1.594 -4.204 0.588 1.00 0.00 C ATOM 244 CG TRP A 16 1.258 -3.413 -0.643 1.00 0.00 C ATOM 245 CD1 TRP A 16 1.276 -2.065 -0.740 1.00 0.00 C ATOM 246 CD2 TRP A 16 0.834 -3.906 -1.938 1.00 0.00 C ATOM 247 NE1 TRP A 16 0.916 -1.704 -2.027 1.00 0.00 N ATOM 248 CE2 TRP A 16 0.633 -2.808 -2.803 1.00 0.00 C ATOM 249 CE3 TRP A 16 0.620 -5.192 -2.435 1.00 0.00 C ATOM 250 CZ2 TRP A 16 0.232 -2.987 -4.127 1.00 0.00 C ATOM 251 CZ3 TRP A 16 0.218 -5.382 -3.761 1.00 0.00 C ATOM 252 CH2 TRP A 16 0.026 -4.283 -4.610 1.00 0.00 C ATOM 0 H TRP A 16 3.874 -3.342 1.088 1.00 0.00 H new ATOM 0 HA TRP A 16 2.758 -5.965 0.987 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.752 -4.843 0.853 1.00 0.00 H new ATOM 0 HB3 TRP A 16 1.755 -3.525 1.426 1.00 0.00 H new ATOM 0 HD1 TRP A 16 1.530 -1.381 0.056 1.00 0.00 H new ATOM 0 HE1 TRP A 16 0.866 -0.741 -2.360 1.00 0.00 H new ATOM 0 HE3 TRP A 16 0.766 -6.047 -1.791 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 0.082 -2.134 -4.772 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 0.054 -6.382 -4.134 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -0.280 -4.437 -5.634 1.00 0.00 H new ATOM 263 N VAL A 17 3.407 -4.620 -1.947 1.00 0.00 N ATOM 264 CA VAL A 17 3.535 -5.014 -3.375 1.00 0.00 C ATOM 265 C VAL A 17 4.581 -6.122 -3.494 1.00 0.00 C ATOM 266 O VAL A 17 4.336 -7.163 -4.070 1.00 0.00 O ATOM 267 CB VAL A 17 3.927 -3.788 -4.215 1.00 0.00 C ATOM 268 CG1 VAL A 17 5.453 -3.645 -4.291 1.00 0.00 C ATOM 269 CG2 VAL A 17 3.359 -3.942 -5.625 1.00 0.00 C ATOM 0 H VAL A 17 3.667 -3.658 -1.729 1.00 0.00 H new ATOM 0 HA VAL A 17 2.583 -5.391 -3.750 1.00 0.00 H new ATOM 0 HB VAL A 17 3.519 -2.894 -3.742 1.00 0.00 H new ATOM 0 HG11 VAL A 17 5.707 -2.771 -4.890 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.858 -3.526 -3.286 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.880 -4.537 -4.751 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.634 -3.075 -6.225 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.764 -4.844 -6.084 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.273 -4.017 -5.573 1.00 0.00 H new ATOM 279 N GLY A 18 5.737 -5.929 -2.924 1.00 0.00 N ATOM 280 CA GLY A 18 6.770 -6.996 -2.987 1.00 0.00 C ATOM 281 C GLY A 18 6.175 -8.279 -2.400 1.00 0.00 C ATOM 282 O GLY A 18 6.694 -9.362 -2.580 1.00 0.00 O ATOM 0 H GLY A 18 6.009 -5.084 -2.421 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.083 -7.160 -4.018 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.657 -6.699 -2.428 1.00 0.00 H new ATOM 286 N GLU A 19 5.076 -8.154 -1.703 1.00 0.00 N ATOM 287 CA GLU A 19 4.416 -9.333 -1.102 1.00 0.00 C ATOM 288 C GLU A 19 3.449 -9.911 -2.129 1.00 0.00 C ATOM 289 O GLU A 19 3.649 -10.987 -2.657 1.00 0.00 O ATOM 290 CB GLU A 19 3.648 -8.864 0.143 1.00 0.00 C ATOM 291 CG GLU A 19 2.436 -9.757 0.402 1.00 0.00 C ATOM 292 CD GLU A 19 2.868 -11.226 0.425 1.00 0.00 C ATOM 293 OE1 GLU A 19 3.317 -11.674 1.467 1.00 0.00 O ATOM 294 OE2 GLU A 19 2.740 -11.876 -0.600 1.00 0.00 O ATOM 0 H GLU A 19 4.606 -7.266 -1.526 1.00 0.00 H new ATOM 0 HA GLU A 19 5.141 -10.096 -0.818 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.308 -8.879 1.010 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.323 -7.832 0.008 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.973 -9.490 1.352 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.686 -9.601 -0.373 1.00 0.00 H new ATOM 301 N ILE A 20 2.398 -9.198 -2.407 1.00 0.00 N ATOM 302 CA ILE A 20 1.410 -9.695 -3.392 1.00 0.00 C ATOM 303 C ILE A 20 2.002 -9.612 -4.796 1.00 0.00 C ATOM 304 O ILE A 20 1.939 -10.549 -5.568 1.00 0.00 O ATOM 305 CB ILE A 20 0.161 -8.825 -3.325 1.00 0.00 C ATOM 306 CG1 ILE A 20 -0.591 -9.103 -2.025 1.00 0.00 C ATOM 307 CG2 ILE A 20 -0.748 -9.127 -4.519 1.00 0.00 C ATOM 308 CD1 ILE A 20 -1.604 -7.983 -1.778 1.00 0.00 C ATOM 0 H ILE A 20 2.182 -8.291 -1.993 1.00 0.00 H new ATOM 0 HA ILE A 20 1.156 -10.730 -3.165 1.00 0.00 H new ATOM 0 HB ILE A 20 0.455 -7.776 -3.355 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.102 -10.064 -2.085 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.110 -9.166 -1.192 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.639 -8.502 -4.465 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.213 -8.918 -5.445 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.040 -10.177 -4.498 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.143 -8.178 -0.851 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.081 -7.030 -1.700 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.311 -7.942 -2.607 1.00 0.00 H new ATOM 320 N MET A 21 2.571 -8.491 -5.135 1.00 0.00 N ATOM 321 CA MET A 21 3.162 -8.338 -6.489 1.00 0.00 C ATOM 322 C MET A 21 4.171 -9.463 -6.734 1.00 0.00 C ATOM 323 O MET A 21 4.519 -9.761 -7.859 1.00 0.00 O ATOM 324 CB MET A 21 3.861 -6.983 -6.588 1.00 0.00 C ATOM 325 CG MET A 21 3.520 -6.329 -7.927 1.00 0.00 C ATOM 326 SD MET A 21 4.837 -6.673 -9.121 1.00 0.00 S ATOM 327 CE MET A 21 4.390 -5.400 -10.327 1.00 0.00 C ATOM 0 H MET A 21 2.652 -7.673 -4.531 1.00 0.00 H new ATOM 0 HA MET A 21 2.375 -8.392 -7.241 1.00 0.00 H new ATOM 0 HB2 MET A 21 3.547 -6.339 -5.766 1.00 0.00 H new ATOM 0 HB3 MET A 21 4.940 -7.111 -6.498 1.00 0.00 H new ATOM 0 HG2 MET A 21 2.569 -6.711 -8.298 1.00 0.00 H new ATOM 0 HG3 MET A 21 3.403 -5.253 -7.799 1.00 0.00 H new ATOM 0 HE1 MET A 21 5.086 -5.433 -11.165 1.00 0.00 H new ATOM 0 HE2 MET A 21 3.378 -5.581 -10.688 1.00 0.00 H new ATOM 0 HE3 MET A 21 4.437 -4.419 -9.855 1.00 0.00 H new ATOM 337 N ASN A 22 4.638 -10.096 -5.690 1.00 0.00 N ATOM 338 CA ASN A 22 5.618 -11.204 -5.873 1.00 0.00 C ATOM 339 C ASN A 22 4.865 -12.482 -6.250 1.00 0.00 C ATOM 340 O ASN A 22 5.334 -13.284 -7.032 1.00 0.00 O ATOM 341 CB ASN A 22 6.389 -11.432 -4.572 1.00 0.00 C ATOM 342 CG ASN A 22 7.321 -12.634 -4.733 1.00 0.00 C ATOM 343 OD1 ASN A 22 6.899 -13.694 -5.150 1.00 0.00 O ATOM 344 ND2 ASN A 22 8.582 -12.515 -4.416 1.00 0.00 N ATOM 0 H ASN A 22 4.384 -9.894 -4.723 1.00 0.00 H new ATOM 0 HA ASN A 22 6.320 -10.942 -6.664 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.966 -10.543 -4.319 1.00 0.00 H new ATOM 0 HB3 ASN A 22 5.694 -11.605 -3.751 1.00 0.00 H new ATOM 0 HD21 ASN A 22 9.211 -13.311 -4.519 1.00 0.00 H new ATOM 0 HD22 ASN A 22 8.938 -11.626 -4.066 1.00 0.00 H new ATOM 392 N GLY B 3 -0.595 -10.013 7.556 1.00 0.00 N ATOM 393 CA GLY B 3 -2.034 -9.785 7.867 1.00 0.00 C ATOM 394 C GLY B 3 -2.368 -8.305 7.692 1.00 0.00 C ATOM 395 O GLY B 3 -3.368 -7.819 8.182 1.00 0.00 O ATOM 0 HA2 GLY B 3 -2.659 -10.389 7.209 1.00 0.00 H new ATOM 0 HA3 GLY B 3 -2.250 -10.099 8.888 1.00 0.00 H new ATOM 399 N LYS B 4 -1.541 -7.589 6.988 1.00 0.00 N ATOM 400 CA LYS B 4 -1.805 -6.142 6.766 1.00 0.00 C ATOM 401 C LYS B 4 -1.543 -5.819 5.298 1.00 0.00 C ATOM 402 O LYS B 4 -2.316 -5.141 4.650 1.00 0.00 O ATOM 403 CB LYS B 4 -0.878 -5.308 7.651 1.00 0.00 C ATOM 404 CG LYS B 4 0.463 -6.028 7.816 1.00 0.00 C ATOM 405 CD LYS B 4 1.263 -5.370 8.945 1.00 0.00 C ATOM 406 CE LYS B 4 1.246 -3.851 8.767 1.00 0.00 C ATOM 407 NZ LYS B 4 0.189 -3.261 9.637 1.00 0.00 N ATOM 0 H LYS B 4 -0.689 -7.945 6.554 1.00 0.00 H new ATOM 0 HA LYS B 4 -2.839 -5.909 7.019 1.00 0.00 H new ATOM 0 HB2 LYS B 4 -0.722 -4.325 7.206 1.00 0.00 H new ATOM 0 HB3 LYS B 4 -1.338 -5.147 8.626 1.00 0.00 H new ATOM 0 HG2 LYS B 4 0.297 -7.082 8.041 1.00 0.00 H new ATOM 0 HG3 LYS B 4 1.027 -5.986 6.884 1.00 0.00 H new ATOM 0 HD2 LYS B 4 0.836 -5.638 9.911 1.00 0.00 H new ATOM 0 HD3 LYS B 4 2.290 -5.736 8.938 1.00 0.00 H new ATOM 0 HE2 LYS B 4 2.219 -3.433 9.024 1.00 0.00 H new ATOM 0 HE3 LYS B 4 1.056 -3.598 7.724 1.00 0.00 H new ATOM 0 HZ1 LYS B 4 -0.632 -2.997 9.055 1.00 0.00 H new ATOM 0 HZ2 LYS B 4 -0.103 -3.959 10.351 1.00 0.00 H new ATOM 0 HZ3 LYS B 4 0.563 -2.415 10.113 1.00 0.00 H new ATOM 421 N TYR B 5 -0.460 -6.312 4.764 1.00 0.00 N ATOM 422 CA TYR B 5 -0.144 -6.054 3.342 1.00 0.00 C ATOM 423 C TYR B 5 -1.209 -6.691 2.463 1.00 0.00 C ATOM 424 O TYR B 5 -1.343 -6.369 1.298 1.00 0.00 O ATOM 425 CB TYR B 5 1.209 -6.667 3.019 1.00 0.00 C ATOM 426 CG TYR B 5 2.210 -6.259 4.071 1.00 0.00 C ATOM 427 CD1 TYR B 5 2.792 -4.986 4.034 1.00 0.00 C ATOM 428 CD2 TYR B 5 2.552 -7.156 5.088 1.00 0.00 C ATOM 429 CE1 TYR B 5 3.719 -4.612 5.015 1.00 0.00 C ATOM 430 CE2 TYR B 5 3.478 -6.783 6.069 1.00 0.00 C ATOM 431 CZ TYR B 5 4.063 -5.510 6.032 1.00 0.00 C ATOM 432 OH TYR B 5 4.976 -5.142 6.999 1.00 0.00 O ATOM 0 H TYR B 5 0.221 -6.886 5.260 1.00 0.00 H new ATOM 0 HA TYR B 5 -0.118 -4.980 3.158 1.00 0.00 H new ATOM 0 HB2 TYR B 5 1.128 -7.753 2.981 1.00 0.00 H new ATOM 0 HB3 TYR B 5 1.544 -6.337 2.036 1.00 0.00 H new ATOM 0 HD1 TYR B 5 2.526 -4.293 3.249 1.00 0.00 H new ATOM 0 HD2 TYR B 5 2.101 -8.137 5.116 1.00 0.00 H new ATOM 0 HE1 TYR B 5 4.169 -3.630 4.987 1.00 0.00 H new ATOM 0 HE2 TYR B 5 3.742 -7.476 6.854 1.00 0.00 H new ATOM 0 HH TYR B 5 5.100 -5.882 7.630 1.00 0.00 H new ATOM 442 N LEU B 6 -1.961 -7.606 3.001 1.00 0.00 N ATOM 443 CA LEU B 6 -3.002 -8.272 2.181 1.00 0.00 C ATOM 444 C LEU B 6 -4.398 -7.847 2.640 1.00 0.00 C ATOM 445 O LEU B 6 -5.385 -8.142 1.995 1.00 0.00 O ATOM 446 CB LEU B 6 -2.853 -9.787 2.338 1.00 0.00 C ATOM 447 CG LEU B 6 -1.789 -10.321 1.374 1.00 0.00 C ATOM 448 CD1 LEU B 6 -2.421 -10.561 0.003 1.00 0.00 C ATOM 449 CD2 LEU B 6 -0.641 -9.313 1.238 1.00 0.00 C ATOM 0 H LEU B 6 -1.899 -7.920 3.970 1.00 0.00 H new ATOM 0 HA LEU B 6 -2.878 -7.985 1.137 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -2.576 -10.027 3.365 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -3.808 -10.275 2.143 1.00 0.00 H new ATOM 0 HG LEU B 6 -1.392 -11.257 1.767 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -1.665 -10.941 -0.684 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -3.226 -11.290 0.096 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -2.823 -9.624 -0.382 1.00 0.00 H new ATOM 0 HD21 LEU B 6 0.108 -9.705 0.550 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -1.029 -8.370 0.853 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -0.185 -9.147 2.214 1.00 0.00 H new ATOM 461 N HIS B 7 -4.499 -7.165 3.747 1.00 0.00 N ATOM 462 CA HIS B 7 -5.846 -6.743 4.224 1.00 0.00 C ATOM 463 C HIS B 7 -5.857 -5.241 4.510 1.00 0.00 C ATOM 464 O HIS B 7 -6.782 -4.725 5.107 1.00 0.00 O ATOM 465 CB HIS B 7 -6.198 -7.508 5.500 1.00 0.00 C ATOM 466 CG HIS B 7 -5.735 -8.932 5.369 1.00 0.00 C ATOM 467 ND1 HIS B 7 -4.860 -9.682 6.111 1.00 0.00 N flip ATOM 468 CD2 HIS B 7 -6.187 -9.766 4.358 1.00 0.00 C flip ATOM 469 CE1 HIS B 7 -4.767 -10.963 5.573 1.00 0.00 C flip ATOM 470 NE2 HIS B 7 -5.587 -10.959 4.518 1.00 0.00 N flip ATOM 0 H HIS B 7 -3.716 -6.884 4.337 1.00 0.00 H new ATOM 0 HA HIS B 7 -6.581 -6.962 3.450 1.00 0.00 H new ATOM 0 HB2 HIS B 7 -5.725 -7.038 6.362 1.00 0.00 H new ATOM 0 HB3 HIS B 7 -7.274 -7.478 5.671 1.00 0.00 H new ATOM 0 HD2 HIS B 7 -6.893 -9.505 3.583 1.00 0.00 H new ATOM 0 HE1 HIS B 7 -4.162 -11.783 5.931 1.00 0.00 H new ATOM 0 HE2 HIS B 7 -5.739 -11.763 3.908 1.00 0.00 H new ATOM 478 N SER B 8 -4.849 -4.530 4.089 1.00 0.00 N ATOM 479 CA SER B 8 -4.834 -3.066 4.346 1.00 0.00 C ATOM 480 C SER B 8 -3.909 -2.370 3.356 1.00 0.00 C ATOM 481 O SER B 8 -4.188 -1.280 2.896 1.00 0.00 O ATOM 482 CB SER B 8 -4.349 -2.798 5.772 1.00 0.00 C ATOM 483 OG SER B 8 -4.427 -1.404 6.041 1.00 0.00 O ATOM 0 H SER B 8 -4.043 -4.896 3.583 1.00 0.00 H new ATOM 0 HA SER B 8 -5.845 -2.676 4.225 1.00 0.00 H new ATOM 0 HB2 SER B 8 -4.958 -3.352 6.486 1.00 0.00 H new ATOM 0 HB3 SER B 8 -3.323 -3.146 5.891 1.00 0.00 H new ATOM 0 HG SER B 8 -4.652 -0.924 5.217 1.00 0.00 H new ATOM 489 N ALA B 9 -2.815 -2.980 3.018 1.00 0.00 N ATOM 490 CA ALA B 9 -1.892 -2.332 2.052 1.00 0.00 C ATOM 491 C ALA B 9 -2.572 -2.242 0.695 1.00 0.00 C ATOM 492 O ALA B 9 -2.844 -1.168 0.197 1.00 0.00 O ATOM 493 CB ALA B 9 -0.623 -3.158 1.914 1.00 0.00 C ATOM 0 H ALA B 9 -2.520 -3.893 3.365 1.00 0.00 H new ATOM 0 HA ALA B 9 -1.638 -1.335 2.412 1.00 0.00 H new ATOM 0 HB1 ALA B 9 0.049 -2.676 1.204 1.00 0.00 H new ATOM 0 HB2 ALA B 9 -0.132 -3.235 2.884 1.00 0.00 H new ATOM 0 HB3 ALA B 9 -0.876 -4.156 1.555 1.00 0.00 H new ATOM 499 N LYS B 10 -2.844 -3.369 0.095 1.00 0.00 N ATOM 500 CA LYS B 10 -3.511 -3.368 -1.241 1.00 0.00 C ATOM 501 C LYS B 10 -4.566 -2.261 -1.288 1.00 0.00 C ATOM 502 O LYS B 10 -4.620 -1.486 -2.222 1.00 0.00 O ATOM 503 CB LYS B 10 -4.191 -4.713 -1.485 1.00 0.00 C ATOM 504 CG LYS B 10 -3.659 -5.323 -2.784 1.00 0.00 C ATOM 505 CD LYS B 10 -4.819 -5.888 -3.605 1.00 0.00 C ATOM 506 CE LYS B 10 -5.893 -4.813 -3.788 1.00 0.00 C ATOM 507 NZ LYS B 10 -7.170 -5.281 -3.180 1.00 0.00 N ATOM 0 H LYS B 10 -2.633 -4.293 0.472 1.00 0.00 H new ATOM 0 HA LYS B 10 -2.759 -3.195 -2.011 1.00 0.00 H new ATOM 0 HB2 LYS B 10 -4.000 -5.386 -0.649 1.00 0.00 H new ATOM 0 HB3 LYS B 10 -5.271 -4.581 -1.548 1.00 0.00 H new ATOM 0 HG2 LYS B 10 -3.128 -4.566 -3.361 1.00 0.00 H new ATOM 0 HG3 LYS B 10 -2.942 -6.113 -2.559 1.00 0.00 H new ATOM 0 HD2 LYS B 10 -4.459 -6.225 -4.577 1.00 0.00 H new ATOM 0 HD3 LYS B 10 -5.243 -6.758 -3.103 1.00 0.00 H new ATOM 0 HE2 LYS B 10 -5.574 -3.882 -3.320 1.00 0.00 H new ATOM 0 HE3 LYS B 10 -6.037 -4.604 -4.848 1.00 0.00 H new ATOM 0 HZ1 LYS B 10 -7.813 -4.473 -3.058 1.00 0.00 H new ATOM 0 HZ2 LYS B 10 -7.614 -5.985 -3.804 1.00 0.00 H new ATOM 0 HZ3 LYS B 10 -6.976 -5.712 -2.254 1.00 0.00 H new ATOM 521 N LYS B 11 -5.397 -2.172 -0.284 1.00 0.00 N ATOM 522 CA LYS B 11 -6.431 -1.102 -0.279 1.00 0.00 C ATOM 523 C LYS B 11 -5.762 0.210 -0.676 1.00 0.00 C ATOM 524 O LYS B 11 -5.998 0.740 -1.742 1.00 0.00 O ATOM 525 CB LYS B 11 -7.035 -0.972 1.121 1.00 0.00 C ATOM 526 CG LYS B 11 -8.248 -1.896 1.241 1.00 0.00 C ATOM 527 CD LYS B 11 -7.782 -3.354 1.206 1.00 0.00 C ATOM 528 CE LYS B 11 -8.997 -4.274 1.084 1.00 0.00 C ATOM 529 NZ LYS B 11 -9.931 -4.018 2.216 1.00 0.00 N ATOM 0 H LYS B 11 -5.404 -2.791 0.527 1.00 0.00 H new ATOM 0 HA LYS B 11 -7.228 -1.346 -0.981 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -6.291 -1.231 1.875 1.00 0.00 H new ATOM 0 HB3 LYS B 11 -7.331 0.060 1.306 1.00 0.00 H new ATOM 0 HG2 LYS B 11 -8.781 -1.695 2.170 1.00 0.00 H new ATOM 0 HG3 LYS B 11 -8.946 -1.706 0.426 1.00 0.00 H new ATOM 0 HD2 LYS B 11 -7.107 -3.511 0.365 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -7.223 -3.590 2.111 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -9.504 -4.101 0.135 1.00 0.00 H new ATOM 0 HE3 LYS B 11 -8.679 -5.317 1.090 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -10.596 -4.813 2.304 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -9.389 -3.921 3.098 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -10.461 -3.141 2.037 1.00 0.00 H new ATOM 543 N PHE B 12 -4.905 0.726 0.162 1.00 0.00 N ATOM 544 CA PHE B 12 -4.202 1.984 -0.191 1.00 0.00 C ATOM 545 C PHE B 12 -3.327 1.715 -1.412 1.00 0.00 C ATOM 546 O PHE B 12 -3.080 2.586 -2.217 1.00 0.00 O ATOM 547 CB PHE B 12 -3.326 2.431 0.981 1.00 0.00 C ATOM 548 CG PHE B 12 -4.033 2.134 2.280 1.00 0.00 C ATOM 549 CD1 PHE B 12 -5.332 2.610 2.497 1.00 0.00 C ATOM 550 CD2 PHE B 12 -3.389 1.381 3.269 1.00 0.00 C ATOM 551 CE1 PHE B 12 -5.986 2.334 3.705 1.00 0.00 C ATOM 552 CE2 PHE B 12 -4.043 1.104 4.475 1.00 0.00 C ATOM 553 CZ PHE B 12 -5.341 1.581 4.693 1.00 0.00 C ATOM 0 H PHE B 12 -4.664 0.331 1.071 1.00 0.00 H new ATOM 0 HA PHE B 12 -4.924 2.770 -0.410 1.00 0.00 H new ATOM 0 HB2 PHE B 12 -2.367 1.914 0.950 1.00 0.00 H new ATOM 0 HB3 PHE B 12 -3.115 3.498 0.905 1.00 0.00 H new ATOM 0 HD1 PHE B 12 -5.830 3.190 1.734 1.00 0.00 H new ATOM 0 HD2 PHE B 12 -2.387 1.014 3.101 1.00 0.00 H new ATOM 0 HE1 PHE B 12 -6.987 2.702 3.874 1.00 0.00 H new ATOM 0 HE2 PHE B 12 -3.546 0.522 5.237 1.00 0.00 H new ATOM 0 HZ PHE B 12 -5.845 1.368 5.624 1.00 0.00 H new ATOM 563 N GLY B 13 -2.858 0.506 -1.559 1.00 0.00 N ATOM 564 CA GLY B 13 -2.006 0.179 -2.735 1.00 0.00 C ATOM 565 C GLY B 13 -2.627 0.797 -3.986 1.00 0.00 C ATOM 566 O GLY B 13 -1.937 1.261 -4.871 1.00 0.00 O ATOM 0 H GLY B 13 -3.028 -0.268 -0.916 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -0.997 0.563 -2.587 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -1.923 -0.902 -2.851 1.00 0.00 H new ATOM 570 N LYS B 14 -3.930 0.805 -4.065 1.00 0.00 N ATOM 571 CA LYS B 14 -4.599 1.393 -5.259 1.00 0.00 C ATOM 572 C LYS B 14 -4.884 2.882 -5.024 1.00 0.00 C ATOM 573 O LYS B 14 -4.915 3.667 -5.950 1.00 0.00 O ATOM 574 CB LYS B 14 -5.918 0.662 -5.515 1.00 0.00 C ATOM 575 CG LYS B 14 -5.654 -0.604 -6.334 1.00 0.00 C ATOM 576 CD LYS B 14 -6.792 -0.812 -7.336 1.00 0.00 C ATOM 577 CE LYS B 14 -6.291 -1.653 -8.511 1.00 0.00 C ATOM 578 NZ LYS B 14 -6.753 -1.044 -9.790 1.00 0.00 N ATOM 0 H LYS B 14 -4.559 0.430 -3.355 1.00 0.00 H new ATOM 0 HA LYS B 14 -3.942 1.286 -6.122 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -6.391 0.402 -4.568 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -6.609 1.315 -6.048 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -4.703 -0.517 -6.860 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -5.575 -1.467 -5.673 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -7.631 -1.310 -6.851 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -7.156 0.151 -7.694 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -5.203 -1.708 -8.494 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -6.663 -2.674 -8.426 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -6.413 -1.615 -10.589 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -7.792 -1.013 -9.804 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -6.377 -0.078 -9.870 1.00 0.00 H new ATOM 592 N ALA B 15 -5.102 3.277 -3.798 1.00 0.00 N ATOM 593 CA ALA B 15 -5.396 4.715 -3.522 1.00 0.00 C ATOM 594 C ALA B 15 -4.093 5.475 -3.259 1.00 0.00 C ATOM 595 O ALA B 15 -3.858 6.532 -3.811 1.00 0.00 O ATOM 596 CB ALA B 15 -6.299 4.823 -2.290 1.00 0.00 C ATOM 0 H ALA B 15 -5.090 2.670 -2.978 1.00 0.00 H new ATOM 0 HA ALA B 15 -5.897 5.148 -4.388 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -6.514 5.872 -2.088 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -7.232 4.290 -2.475 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -5.795 4.384 -1.429 1.00 0.00 H new ATOM 602 N TRP B 16 -3.247 4.948 -2.420 1.00 0.00 N ATOM 603 CA TRP B 16 -1.967 5.637 -2.118 1.00 0.00 C ATOM 604 C TRP B 16 -1.138 5.750 -3.400 1.00 0.00 C ATOM 605 O TRP B 16 -0.567 6.778 -3.694 1.00 0.00 O ATOM 606 CB TRP B 16 -1.212 4.849 -1.028 1.00 0.00 C ATOM 607 CG TRP B 16 -0.226 3.898 -1.637 1.00 0.00 C ATOM 608 CD1 TRP B 16 -0.279 2.552 -1.554 1.00 0.00 C ATOM 609 CD2 TRP B 16 0.962 4.211 -2.399 1.00 0.00 C ATOM 610 NE1 TRP B 16 0.792 2.019 -2.249 1.00 0.00 N ATOM 611 CE2 TRP B 16 1.588 3.008 -2.790 1.00 0.00 C ATOM 612 CE3 TRP B 16 1.536 5.419 -2.791 1.00 0.00 C ATOM 613 CZ2 TRP B 16 2.757 3.010 -3.555 1.00 0.00 C ATOM 614 CZ3 TRP B 16 2.707 5.433 -3.557 1.00 0.00 C ATOM 615 CH2 TRP B 16 3.318 4.231 -3.940 1.00 0.00 C ATOM 0 H TRP B 16 -3.390 4.065 -1.929 1.00 0.00 H new ATOM 0 HA TRP B 16 -2.156 6.644 -1.745 1.00 0.00 H new ATOM 0 HB2 TRP B 16 -0.693 5.543 -0.367 1.00 0.00 H new ATOM 0 HB3 TRP B 16 -1.924 4.297 -0.415 1.00 0.00 H new ATOM 0 HD1 TRP B 16 -1.034 1.984 -1.031 1.00 0.00 H new ATOM 0 HE1 TRP B 16 0.971 1.020 -2.349 1.00 0.00 H new ATOM 0 HE3 TRP B 16 1.074 6.351 -2.501 1.00 0.00 H new ATOM 0 HZ2 TRP B 16 3.222 2.079 -3.845 1.00 0.00 H new ATOM 0 HZ3 TRP B 16 3.143 6.375 -3.855 1.00 0.00 H new ATOM 0 HH2 TRP B 16 4.221 4.248 -4.532 1.00 0.00 H new ATOM 626 N VAL B 17 -1.052 4.702 -4.167 1.00 0.00 N ATOM 627 CA VAL B 17 -0.249 4.786 -5.412 1.00 0.00 C ATOM 628 C VAL B 17 -0.936 5.760 -6.372 1.00 0.00 C ATOM 629 O VAL B 17 -0.324 6.673 -6.886 1.00 0.00 O ATOM 630 CB VAL B 17 -0.102 3.384 -6.031 1.00 0.00 C ATOM 631 CG1 VAL B 17 -1.120 3.169 -7.159 1.00 0.00 C ATOM 632 CG2 VAL B 17 1.315 3.230 -6.586 1.00 0.00 C ATOM 0 H VAL B 17 -1.497 3.802 -3.988 1.00 0.00 H new ATOM 0 HA VAL B 17 0.754 5.157 -5.199 1.00 0.00 H new ATOM 0 HB VAL B 17 -0.288 2.639 -5.257 1.00 0.00 H new ATOM 0 HG11 VAL B 17 -0.993 2.171 -7.578 1.00 0.00 H new ATOM 0 HG12 VAL B 17 -2.130 3.270 -6.762 1.00 0.00 H new ATOM 0 HG13 VAL B 17 -0.961 3.913 -7.940 1.00 0.00 H new ATOM 0 HG21 VAL B 17 1.428 2.239 -7.026 1.00 0.00 H new ATOM 0 HG22 VAL B 17 1.491 3.988 -7.349 1.00 0.00 H new ATOM 0 HG23 VAL B 17 2.037 3.352 -5.779 1.00 0.00 H new ATOM 642 N GLY B 18 -2.214 5.603 -6.584 1.00 0.00 N ATOM 643 CA GLY B 18 -2.928 6.556 -7.477 1.00 0.00 C ATOM 644 C GLY B 18 -2.729 7.967 -6.920 1.00 0.00 C ATOM 645 O GLY B 18 -2.955 8.954 -7.592 1.00 0.00 O ATOM 0 H GLY B 18 -2.789 4.863 -6.181 1.00 0.00 H new ATOM 0 HA2 GLY B 18 -2.540 6.489 -8.493 1.00 0.00 H new ATOM 0 HA3 GLY B 18 -3.989 6.311 -7.525 1.00 0.00 H new ATOM 649 N GLU B 19 -2.294 8.061 -5.691 1.00 0.00 N ATOM 650 CA GLU B 19 -2.054 9.377 -5.070 1.00 0.00 C ATOM 651 C GLU B 19 -0.638 9.812 -5.420 1.00 0.00 C ATOM 652 O GLU B 19 -0.427 10.702 -6.220 1.00 0.00 O ATOM 653 CB GLU B 19 -2.202 9.230 -3.547 1.00 0.00 C ATOM 654 CG GLU B 19 -1.349 10.269 -2.823 1.00 0.00 C ATOM 655 CD GLU B 19 -1.535 11.637 -3.480 1.00 0.00 C ATOM 656 OE1 GLU B 19 -2.671 12.071 -3.591 1.00 0.00 O ATOM 657 OE2 GLU B 19 -0.539 12.231 -3.861 1.00 0.00 O ATOM 0 H GLU B 19 -2.094 7.262 -5.089 1.00 0.00 H new ATOM 0 HA GLU B 19 -2.765 10.121 -5.430 1.00 0.00 H new ATOM 0 HB2 GLU B 19 -3.248 9.349 -3.264 1.00 0.00 H new ATOM 0 HB3 GLU B 19 -1.901 8.228 -3.242 1.00 0.00 H new ATOM 0 HG2 GLU B 19 -1.633 10.318 -1.772 1.00 0.00 H new ATOM 0 HG3 GLU B 19 -0.299 9.979 -2.856 1.00 0.00 H new ATOM 664 N ILE B 20 0.337 9.187 -4.825 1.00 0.00 N ATOM 665 CA ILE B 20 1.735 9.570 -5.130 1.00 0.00 C ATOM 666 C ILE B 20 2.095 9.138 -6.550 1.00 0.00 C ATOM 667 O ILE B 20 2.642 9.898 -7.324 1.00 0.00 O ATOM 668 CB ILE B 20 2.675 8.878 -4.157 1.00 0.00 C ATOM 669 CG1 ILE B 20 2.473 9.433 -2.749 1.00 0.00 C ATOM 670 CG2 ILE B 20 4.124 9.104 -4.593 1.00 0.00 C ATOM 671 CD1 ILE B 20 3.133 8.491 -1.741 1.00 0.00 C ATOM 0 H ILE B 20 0.225 8.434 -4.146 1.00 0.00 H new ATOM 0 HA ILE B 20 1.832 10.652 -5.039 1.00 0.00 H new ATOM 0 HB ILE B 20 2.458 7.810 -4.154 1.00 0.00 H new ATOM 0 HG12 ILE B 20 2.907 10.430 -2.672 1.00 0.00 H new ATOM 0 HG13 ILE B 20 1.409 9.530 -2.532 1.00 0.00 H new ATOM 0 HG21 ILE B 20 4.796 8.607 -3.894 1.00 0.00 H new ATOM 0 HG22 ILE B 20 4.272 8.694 -5.592 1.00 0.00 H new ATOM 0 HG23 ILE B 20 4.338 10.173 -4.604 1.00 0.00 H new ATOM 0 HD11 ILE B 20 2.993 8.881 -0.733 1.00 0.00 H new ATOM 0 HD12 ILE B 20 2.678 7.503 -1.814 1.00 0.00 H new ATOM 0 HD13 ILE B 20 4.199 8.417 -1.956 1.00 0.00 H new ATOM 683 N MET B 21 1.800 7.916 -6.893 1.00 0.00 N ATOM 684 CA MET B 21 2.137 7.426 -8.257 1.00 0.00 C ATOM 685 C MET B 21 1.518 8.356 -9.305 1.00 0.00 C ATOM 686 O MET B 21 1.985 8.444 -10.423 1.00 0.00 O ATOM 687 CB MET B 21 1.592 6.009 -8.441 1.00 0.00 C ATOM 688 CG MET B 21 2.643 5.148 -9.144 1.00 0.00 C ATOM 689 SD MET B 21 3.136 5.944 -10.693 1.00 0.00 S ATOM 690 CE MET B 21 2.299 4.797 -11.815 1.00 0.00 C ATOM 0 H MET B 21 1.340 7.236 -6.288 1.00 0.00 H new ATOM 0 HA MET B 21 3.220 7.415 -8.380 1.00 0.00 H new ATOM 0 HB2 MET B 21 1.339 5.576 -7.473 1.00 0.00 H new ATOM 0 HB3 MET B 21 0.674 6.034 -9.028 1.00 0.00 H new ATOM 0 HG2 MET B 21 3.511 5.015 -8.498 1.00 0.00 H new ATOM 0 HG3 MET B 21 2.240 4.155 -9.345 1.00 0.00 H new ATOM 0 HE1 MET B 21 2.473 5.105 -12.846 1.00 0.00 H new ATOM 0 HE2 MET B 21 2.691 3.791 -11.665 1.00 0.00 H new ATOM 0 HE3 MET B 21 1.228 4.804 -11.610 1.00 0.00 H new