USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 212 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 10 HIS : no HD1:sc= -0.0021 X(o=-0.0021,f=0.02) USER MOD Set 1.2: A 14 LYS NZ :NH3+ 161:sc= 0 (180deg=0) USER MOD Single : A 1 ARG N :NH3+ -120:sc= 0.211 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= 0 K(o=0,f=-2.1!) USER MOD Single : A 8 MET CE :methyl 148:sc= -2.47! (180deg=-4.54!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 74:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 13.438 -9.942 -3.779 1.00 0.00 N ATOM 2 CA ARG A 1 14.244 -9.323 -2.728 1.00 0.00 C ATOM 3 C ARG A 1 14.021 -7.842 -2.738 1.00 0.00 C ATOM 4 O ARG A 1 13.305 -7.329 -3.604 1.00 0.00 O ATOM 5 CB ARG A 1 15.748 -9.578 -2.943 1.00 0.00 C ATOM 6 CG ARG A 1 16.187 -11.026 -2.884 1.00 0.00 C ATOM 7 CD ARG A 1 15.884 -11.656 -1.541 1.00 0.00 C ATOM 8 NE ARG A 1 16.329 -13.049 -1.489 1.00 0.00 N ATOM 9 CZ ARG A 1 15.820 -13.998 -0.705 1.00 0.00 C ATOM 10 NH1 ARG A 1 14.912 -13.703 0.206 1.00 0.00 N ATOM 11 NH2 ARG A 1 16.237 -15.238 -0.830 1.00 0.00 N ATOM 0 H1 ARG A 1 12.777 -10.623 -3.354 1.00 0.00 H new ATOM 0 H2 ARG A 1 12.902 -9.207 -4.283 1.00 0.00 H new ATOM 0 H3 ARG A 1 14.061 -10.437 -4.448 1.00 0.00 H new ATOM 0 HA ARG A 1 13.941 -9.762 -1.778 1.00 0.00 H new ATOM 0 HB2 ARG A 1 16.031 -9.172 -3.914 1.00 0.00 H new ATOM 0 HB3 ARG A 1 16.303 -9.019 -2.190 1.00 0.00 H new ATOM 0 HG2 ARG A 1 15.685 -11.589 -3.670 1.00 0.00 H new ATOM 0 HG3 ARG A 1 17.257 -11.089 -3.081 1.00 0.00 H new ATOM 0 HD2 ARG A 1 16.375 -11.087 -0.752 1.00 0.00 H new ATOM 0 HD3 ARG A 1 14.812 -11.608 -1.349 1.00 0.00 H new ATOM 0 HE ARG A 1 17.095 -13.317 -2.107 1.00 0.00 H new ATOM 0 HH11 ARG A 1 14.593 -12.740 0.315 1.00 0.00 H new ATOM 0 HH12 ARG A 1 14.529 -14.438 0.801 1.00 0.00 H new ATOM 0 HH21 ARG A 1 16.947 -15.470 -1.525 1.00 0.00 H new ATOM 0 HH22 ARG A 1 15.851 -15.969 -0.232 1.00 0.00 H new ATOM 27 N ASN A 2 14.625 -7.181 -1.762 1.00 0.00 N ATOM 28 CA ASN A 2 14.693 -5.728 -1.648 1.00 0.00 C ATOM 29 C ASN A 2 13.406 -5.062 -1.223 1.00 0.00 C ATOM 30 O ASN A 2 12.310 -5.608 -1.348 1.00 0.00 O ATOM 31 CB ASN A 2 15.269 -5.052 -2.907 1.00 0.00 C ATOM 32 CG ASN A 2 16.712 -5.420 -3.156 1.00 0.00 C ATOM 33 OD1 ASN A 2 17.009 -6.382 -3.855 1.00 0.00 O ATOM 34 ND2 ASN A 2 17.607 -4.672 -2.575 1.00 0.00 N ATOM 0 H ASN A 2 15.101 -7.659 -0.997 1.00 0.00 H new ATOM 0 HA ASN A 2 15.394 -5.573 -0.828 1.00 0.00 H new ATOM 0 HB2 ASN A 2 14.671 -5.336 -3.773 1.00 0.00 H new ATOM 0 HB3 ASN A 2 15.187 -3.970 -2.804 1.00 0.00 H new ATOM 0 HD21 ASN A 2 18.599 -4.878 -2.694 1.00 0.00 H new ATOM 0 HD22 ASN A 2 17.316 -3.880 -2.001 1.00 0.00 H new ATOM 41 N LYS A 3 13.566 -3.887 -0.693 1.00 0.00 N ATOM 42 CA LYS A 3 12.490 -3.047 -0.264 1.00 0.00 C ATOM 43 C LYS A 3 12.966 -1.619 -0.367 1.00 0.00 C ATOM 44 O LYS A 3 14.114 -1.381 -0.703 1.00 0.00 O ATOM 45 CB LYS A 3 12.079 -3.337 1.178 1.00 0.00 C ATOM 46 CG LYS A 3 13.215 -3.155 2.137 1.00 0.00 C ATOM 47 CD LYS A 3 12.750 -2.923 3.562 1.00 0.00 C ATOM 48 CE LYS A 3 12.097 -1.548 3.698 1.00 0.00 C ATOM 49 NZ LYS A 3 11.668 -1.250 5.070 1.00 0.00 N ATOM 0 H LYS A 3 14.485 -3.472 -0.542 1.00 0.00 H new ATOM 0 HA LYS A 3 11.619 -3.232 -0.893 1.00 0.00 H new ATOM 0 HB2 LYS A 3 11.258 -2.677 1.460 1.00 0.00 H new ATOM 0 HB3 LYS A 3 11.706 -4.359 1.249 1.00 0.00 H new ATOM 0 HG2 LYS A 3 13.854 -4.037 2.107 1.00 0.00 H new ATOM 0 HG3 LYS A 3 13.824 -2.310 1.816 1.00 0.00 H new ATOM 0 HD2 LYS A 3 12.040 -3.699 3.849 1.00 0.00 H new ATOM 0 HD3 LYS A 3 13.597 -2.998 4.243 1.00 0.00 H new ATOM 0 HE2 LYS A 3 12.801 -0.783 3.369 1.00 0.00 H new ATOM 0 HE3 LYS A 3 11.235 -1.494 3.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 11.233 -0.306 5.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 10.974 -1.961 5.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 12.492 -1.272 5.704 1.00 0.00 H new ATOM 63 N LEU A 4 12.119 -0.694 -0.039 1.00 0.00 N ATOM 64 CA LEU A 4 12.430 0.709 -0.097 1.00 0.00 C ATOM 65 C LEU A 4 11.285 1.402 0.567 1.00 0.00 C ATOM 66 O LEU A 4 10.242 0.763 0.792 1.00 0.00 O ATOM 67 CB LEU A 4 12.535 1.156 -1.571 1.00 0.00 C ATOM 68 CG LEU A 4 13.120 2.548 -1.849 1.00 0.00 C ATOM 69 CD1 LEU A 4 14.593 2.595 -1.487 1.00 0.00 C ATOM 70 CD2 LEU A 4 12.926 2.923 -3.305 1.00 0.00 C ATOM 0 H LEU A 4 11.172 -0.892 0.284 1.00 0.00 H new ATOM 0 HA LEU A 4 13.378 0.939 0.390 1.00 0.00 H new ATOM 0 HB2 LEU A 4 13.143 0.423 -2.102 1.00 0.00 H new ATOM 0 HB3 LEU A 4 11.536 1.118 -2.006 1.00 0.00 H new ATOM 0 HG LEU A 4 12.590 3.270 -1.228 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.987 3.591 -1.692 1.00 0.00 H new ATOM 0 HD12 LEU A 4 14.715 2.368 -0.428 1.00 0.00 H new ATOM 0 HD13 LEU A 4 15.137 1.860 -2.081 1.00 0.00 H new ATOM 0 HD21 LEU A 4 13.346 3.912 -3.485 1.00 0.00 H new ATOM 0 HD22 LEU A 4 13.430 2.194 -3.939 1.00 0.00 H new ATOM 0 HD23 LEU A 4 11.862 2.933 -3.539 1.00 0.00 H new ATOM 82 N ALA A 5 11.450 2.654 0.889 1.00 0.00 N ATOM 83 CA ALA A 5 10.392 3.451 1.481 1.00 0.00 C ATOM 84 C ALA A 5 9.204 3.565 0.530 1.00 0.00 C ATOM 85 O ALA A 5 8.048 3.554 0.937 1.00 0.00 O ATOM 86 CB ALA A 5 10.928 4.813 1.840 1.00 0.00 C ATOM 0 H ALA A 5 12.324 3.161 0.751 1.00 0.00 H new ATOM 0 HA ALA A 5 10.041 2.960 2.389 1.00 0.00 H new ATOM 0 HB1 ALA A 5 10.133 5.411 2.285 1.00 0.00 H new ATOM 0 HB2 ALA A 5 11.744 4.706 2.554 1.00 0.00 H new ATOM 0 HB3 ALA A 5 11.295 5.308 0.941 1.00 0.00 H new ATOM 92 N TYR A 6 9.502 3.626 -0.738 1.00 0.00 N ATOM 93 CA TYR A 6 8.466 3.697 -1.755 1.00 0.00 C ATOM 94 C TYR A 6 7.861 2.335 -2.006 1.00 0.00 C ATOM 95 O TYR A 6 6.728 2.216 -2.435 1.00 0.00 O ATOM 96 CB TYR A 6 8.996 4.292 -3.048 1.00 0.00 C ATOM 97 CG TYR A 6 9.398 5.732 -2.923 1.00 0.00 C ATOM 98 CD1 TYR A 6 10.679 6.086 -2.539 1.00 0.00 C ATOM 99 CD2 TYR A 6 8.487 6.739 -3.183 1.00 0.00 C ATOM 100 CE1 TYR A 6 11.039 7.405 -2.421 1.00 0.00 C ATOM 101 CE2 TYR A 6 8.837 8.060 -3.069 1.00 0.00 C ATOM 102 CZ TYR A 6 10.119 8.388 -2.685 1.00 0.00 C ATOM 103 OH TYR A 6 10.487 9.700 -2.565 1.00 0.00 O ATOM 0 H TYR A 6 10.455 3.629 -1.102 1.00 0.00 H new ATOM 0 HA TYR A 6 7.684 4.357 -1.379 1.00 0.00 H new ATOM 0 HB2 TYR A 6 9.856 3.710 -3.381 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.232 4.202 -3.820 1.00 0.00 H new ATOM 0 HD1 TYR A 6 11.405 5.314 -2.329 1.00 0.00 H new ATOM 0 HD2 TYR A 6 7.482 6.481 -3.481 1.00 0.00 H new ATOM 0 HE1 TYR A 6 12.043 7.668 -2.121 1.00 0.00 H new ATOM 0 HE2 TYR A 6 8.115 8.836 -3.278 1.00 0.00 H new ATOM 0 HH TYR A 6 9.725 10.275 -2.787 1.00 0.00 H new ATOM 113 N ASN A 7 8.626 1.318 -1.726 1.00 0.00 N ATOM 114 CA ASN A 7 8.177 -0.043 -1.908 1.00 0.00 C ATOM 115 C ASN A 7 7.230 -0.421 -0.790 1.00 0.00 C ATOM 116 O ASN A 7 6.087 -0.733 -1.015 1.00 0.00 O ATOM 117 CB ASN A 7 9.378 -1.001 -1.934 1.00 0.00 C ATOM 118 CG ASN A 7 8.997 -2.462 -2.112 1.00 0.00 C ATOM 119 OD1 ASN A 7 8.743 -3.171 -1.143 1.00 0.00 O ATOM 120 ND2 ASN A 7 9.026 -2.927 -3.327 1.00 0.00 N ATOM 0 H ASN A 7 9.577 1.403 -1.366 1.00 0.00 H new ATOM 0 HA ASN A 7 7.653 -0.120 -2.861 1.00 0.00 H new ATOM 0 HB2 ASN A 7 10.046 -0.709 -2.744 1.00 0.00 H new ATOM 0 HB3 ASN A 7 9.937 -0.892 -1.005 1.00 0.00 H new ATOM 0 HD21 ASN A 7 8.833 -3.914 -3.500 1.00 0.00 H new ATOM 0 HD22 ASN A 7 9.241 -2.305 -4.106 1.00 0.00 H new ATOM 127 N MET A 8 7.737 -0.394 0.413 1.00 0.00 N ATOM 128 CA MET A 8 6.946 -0.746 1.564 1.00 0.00 C ATOM 129 C MET A 8 5.995 0.342 2.046 1.00 0.00 C ATOM 130 O MET A 8 4.789 0.165 2.005 1.00 0.00 O ATOM 131 CB MET A 8 7.783 -1.335 2.682 1.00 0.00 C ATOM 132 CG MET A 8 8.323 -2.749 2.426 1.00 0.00 C ATOM 133 SD MET A 8 7.096 -4.111 2.569 1.00 0.00 S ATOM 134 CE MET A 8 5.956 -3.868 1.187 1.00 0.00 C ATOM 0 H MET A 8 8.700 -0.130 0.623 1.00 0.00 H new ATOM 0 HA MET A 8 6.284 -1.537 1.210 1.00 0.00 H new ATOM 0 HB2 MET A 8 8.627 -0.671 2.870 1.00 0.00 H new ATOM 0 HB3 MET A 8 7.183 -1.353 3.592 1.00 0.00 H new ATOM 0 HG2 MET A 8 8.754 -2.777 1.425 1.00 0.00 H new ATOM 0 HG3 MET A 8 9.134 -2.941 3.128 1.00 0.00 H new ATOM 0 HE1 MET A 8 5.587 -4.835 0.846 1.00 0.00 H new ATOM 0 HE2 MET A 8 5.117 -3.253 1.512 1.00 0.00 H new ATOM 0 HE3 MET A 8 6.476 -3.369 0.369 1.00 0.00 H new ATOM 144 N GLY A 9 6.547 1.477 2.445 1.00 0.00 N ATOM 145 CA GLY A 9 5.753 2.538 3.060 1.00 0.00 C ATOM 146 C GLY A 9 4.745 3.167 2.131 1.00 0.00 C ATOM 147 O GLY A 9 3.567 3.345 2.500 1.00 0.00 O ATOM 0 H GLY A 9 7.540 1.691 2.356 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.230 2.131 3.925 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.425 3.313 3.429 1.00 0.00 H new ATOM 151 N HIS A 10 5.184 3.494 0.929 1.00 0.00 N ATOM 152 CA HIS A 10 4.315 4.129 -0.049 1.00 0.00 C ATOM 153 C HIS A 10 3.180 3.179 -0.440 1.00 0.00 C ATOM 154 O HIS A 10 2.013 3.587 -0.504 1.00 0.00 O ATOM 155 CB HIS A 10 5.134 4.586 -1.253 1.00 0.00 C ATOM 156 CG HIS A 10 4.407 5.497 -2.166 1.00 0.00 C ATOM 157 ND1 HIS A 10 3.846 6.673 -1.754 1.00 0.00 N ATOM 158 CD2 HIS A 10 4.147 5.397 -3.482 1.00 0.00 C ATOM 159 CE1 HIS A 10 3.273 7.241 -2.790 1.00 0.00 C ATOM 160 NE2 HIS A 10 3.421 6.511 -3.878 1.00 0.00 N ATOM 0 H HIS A 10 6.137 3.331 0.605 1.00 0.00 H new ATOM 0 HA HIS A 10 3.855 5.016 0.386 1.00 0.00 H new ATOM 0 HB2 HIS A 10 6.034 5.087 -0.898 1.00 0.00 H new ATOM 0 HB3 HIS A 10 5.457 3.709 -1.813 1.00 0.00 H new ATOM 0 HD2 HIS A 10 4.453 4.584 -4.124 1.00 0.00 H new ATOM 0 HE1 HIS A 10 2.748 8.184 -2.755 1.00 0.00 H new ATOM 0 HE2 HIS A 10 3.075 6.721 -4.814 1.00 0.00 H new ATOM 168 N TYR A 11 3.502 1.902 -0.628 1.00 0.00 N ATOM 169 CA TYR A 11 2.489 0.909 -0.941 1.00 0.00 C ATOM 170 C TYR A 11 1.592 0.595 0.225 1.00 0.00 C ATOM 171 O TYR A 11 0.425 0.326 0.028 1.00 0.00 O ATOM 172 CB TYR A 11 3.068 -0.366 -1.507 1.00 0.00 C ATOM 173 CG TYR A 11 3.249 -0.344 -2.993 1.00 0.00 C ATOM 174 CD1 TYR A 11 2.207 -0.726 -3.818 1.00 0.00 C ATOM 175 CD2 TYR A 11 4.442 0.035 -3.576 1.00 0.00 C ATOM 176 CE1 TYR A 11 2.343 -0.736 -5.175 1.00 0.00 C ATOM 177 CE2 TYR A 11 4.590 0.034 -4.948 1.00 0.00 C ATOM 178 CZ TYR A 11 3.538 -0.355 -5.744 1.00 0.00 C ATOM 179 OH TYR A 11 3.687 -0.380 -7.110 1.00 0.00 O ATOM 0 H TYR A 11 4.452 1.536 -0.569 1.00 0.00 H new ATOM 0 HA TYR A 11 1.879 1.374 -1.716 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.033 -0.555 -1.036 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.416 -1.198 -1.243 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.266 -1.023 -3.379 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.269 0.336 -2.951 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.517 -1.041 -5.801 1.00 0.00 H new ATOM 0 HE2 TYR A 11 5.526 0.337 -5.394 1.00 0.00 H new ATOM 0 HH TYR A 11 4.590 -0.080 -7.346 1.00 0.00 H new ATOM 189 N ALA A 12 2.123 0.631 1.435 1.00 0.00 N ATOM 190 CA ALA A 12 1.327 0.371 2.622 1.00 0.00 C ATOM 191 C ALA A 12 0.202 1.377 2.730 1.00 0.00 C ATOM 192 O ALA A 12 -0.953 1.012 2.954 1.00 0.00 O ATOM 193 CB ALA A 12 2.184 0.397 3.867 1.00 0.00 C ATOM 0 H ALA A 12 3.104 0.838 1.621 1.00 0.00 H new ATOM 0 HA ALA A 12 0.897 -0.626 2.532 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.563 0.199 4.741 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.958 -0.367 3.792 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.650 1.377 3.967 1.00 0.00 H new ATOM 199 N GLY A 13 0.534 2.636 2.525 1.00 0.00 N ATOM 200 CA GLY A 13 -0.466 3.674 2.557 1.00 0.00 C ATOM 201 C GLY A 13 -1.405 3.556 1.368 1.00 0.00 C ATOM 202 O GLY A 13 -2.622 3.678 1.510 1.00 0.00 O ATOM 0 H GLY A 13 1.483 2.959 2.336 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.036 3.608 3.484 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.017 4.651 2.549 1.00 0.00 H new ATOM 206 N LYS A 14 -0.832 3.270 0.210 1.00 0.00 N ATOM 207 CA LYS A 14 -1.582 3.092 -1.036 1.00 0.00 C ATOM 208 C LYS A 14 -2.588 1.948 -0.937 1.00 0.00 C ATOM 209 O LYS A 14 -3.721 2.073 -1.382 1.00 0.00 O ATOM 210 CB LYS A 14 -0.621 2.848 -2.196 1.00 0.00 C ATOM 211 CG LYS A 14 -0.600 3.941 -3.252 1.00 0.00 C ATOM 212 CD LYS A 14 -0.266 5.308 -2.677 1.00 0.00 C ATOM 213 CE LYS A 14 -0.202 6.348 -3.781 1.00 0.00 C ATOM 214 NZ LYS A 14 -0.041 7.702 -3.261 1.00 0.00 N ATOM 0 H LYS A 14 0.175 3.153 0.101 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.144 4.009 -1.216 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.386 2.731 -1.796 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.885 1.905 -2.675 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.132 3.686 -4.019 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.573 3.986 -3.742 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.019 5.594 -1.943 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.689 5.265 -2.154 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.629 6.116 -4.447 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.113 6.297 -4.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.315 8.324 -4.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.959 8.056 -2.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.636 7.693 -2.472 1.00 0.00 H new ATOM 228 N ALA A 15 -2.180 0.863 -0.341 1.00 0.00 N ATOM 229 CA ALA A 15 -3.043 -0.292 -0.161 1.00 0.00 C ATOM 230 C ALA A 15 -4.124 -0.008 0.870 1.00 0.00 C ATOM 231 O ALA A 15 -5.195 -0.577 0.825 1.00 0.00 O ATOM 232 CB ALA A 15 -2.234 -1.526 0.212 1.00 0.00 C ATOM 0 H ALA A 15 -1.240 0.745 0.038 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.536 -0.495 -1.112 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -2.905 -2.376 0.341 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.519 -1.745 -0.581 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.699 -1.342 1.143 1.00 0.00 H new ATOM 238 N THR A 16 -3.839 0.881 1.788 1.00 0.00 N ATOM 239 CA THR A 16 -4.800 1.266 2.781 1.00 0.00 C ATOM 240 C THR A 16 -5.865 2.171 2.149 1.00 0.00 C ATOM 241 O THR A 16 -7.036 2.075 2.470 1.00 0.00 O ATOM 242 CB THR A 16 -4.126 1.970 3.981 1.00 0.00 C ATOM 243 OG1 THR A 16 -3.090 1.123 4.504 1.00 0.00 O ATOM 244 CG2 THR A 16 -5.138 2.225 5.082 1.00 0.00 C ATOM 0 H THR A 16 -2.939 1.354 1.865 1.00 0.00 H new ATOM 0 HA THR A 16 -5.278 0.364 3.162 1.00 0.00 H new ATOM 0 HB THR A 16 -3.712 2.920 3.641 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.321 1.133 3.896 1.00 0.00 H new ATOM 0 HG21 THR A 16 -4.647 2.721 5.919 1.00 0.00 H new ATOM 0 HG22 THR A 16 -5.937 2.861 4.701 1.00 0.00 H new ATOM 0 HG23 THR A 16 -5.557 1.277 5.417 1.00 0.00 H new ATOM 252 N ILE A 17 -5.462 3.047 1.253 1.00 0.00 N ATOM 253 CA ILE A 17 -6.439 3.865 0.587 1.00 0.00 C ATOM 254 C ILE A 17 -7.169 3.084 -0.509 1.00 0.00 C ATOM 255 O ILE A 17 -8.380 3.016 -0.500 1.00 0.00 O ATOM 256 CB ILE A 17 -5.882 5.253 0.080 1.00 0.00 C ATOM 257 CG1 ILE A 17 -6.977 6.098 -0.594 1.00 0.00 C ATOM 258 CG2 ILE A 17 -4.676 5.111 -0.825 1.00 0.00 C ATOM 259 CD1 ILE A 17 -8.105 6.508 0.336 1.00 0.00 C ATOM 0 H ILE A 17 -4.493 3.205 0.978 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.174 4.130 1.347 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.547 5.782 0.972 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -6.522 6.995 -1.013 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -7.395 5.534 -1.428 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.340 6.099 -1.140 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.873 4.609 -0.285 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -4.946 4.523 -1.702 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -8.835 7.100 -0.216 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -8.589 5.617 0.736 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.702 7.102 1.157 1.00 0.00 H new ATOM 271 N PHE A 18 -6.433 2.489 -1.428 1.00 0.00 N ATOM 272 CA PHE A 18 -7.031 1.768 -2.541 1.00 0.00 C ATOM 273 C PHE A 18 -7.542 0.375 -2.181 1.00 0.00 C ATOM 274 O PHE A 18 -8.742 0.110 -2.272 1.00 0.00 O ATOM 275 CB PHE A 18 -6.096 1.729 -3.735 1.00 0.00 C ATOM 276 CG PHE A 18 -5.750 3.096 -4.227 1.00 0.00 C ATOM 277 CD1 PHE A 18 -4.441 3.534 -4.246 1.00 0.00 C ATOM 278 CD2 PHE A 18 -6.745 3.955 -4.652 1.00 0.00 C ATOM 279 CE1 PHE A 18 -4.133 4.802 -4.687 1.00 0.00 C ATOM 280 CE2 PHE A 18 -6.443 5.219 -5.093 1.00 0.00 C ATOM 281 CZ PHE A 18 -5.136 5.644 -5.113 1.00 0.00 C ATOM 0 H PHE A 18 -5.413 2.490 -1.427 1.00 0.00 H new ATOM 0 HA PHE A 18 -7.920 2.336 -2.815 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.182 1.201 -3.461 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -6.562 1.162 -4.541 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.652 2.877 -3.912 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -7.774 3.628 -4.637 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.106 5.136 -4.699 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.231 5.879 -5.424 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.896 6.637 -5.462 1.00 0.00 H new ATOM 291 N GLY A 19 -6.632 -0.500 -1.770 1.00 0.00 N ATOM 292 CA GLY A 19 -6.980 -1.880 -1.442 1.00 0.00 C ATOM 293 C GLY A 19 -8.041 -1.968 -0.379 1.00 0.00 C ATOM 294 O GLY A 19 -9.049 -2.667 -0.542 1.00 0.00 O ATOM 0 H GLY A 19 -5.643 -0.278 -1.655 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.328 -2.387 -2.342 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.087 -2.406 -1.105 1.00 0.00 H new ATOM 298 N LEU A 20 -7.846 -1.239 0.703 1.00 0.00 N ATOM 299 CA LEU A 20 -8.840 -1.198 1.755 1.00 0.00 C ATOM 300 C LEU A 20 -10.162 -0.607 1.324 1.00 0.00 C ATOM 301 O LEU A 20 -11.183 -0.998 1.839 1.00 0.00 O ATOM 302 CB LEU A 20 -8.356 -0.543 3.015 1.00 0.00 C ATOM 303 CG LEU A 20 -7.962 -1.494 4.120 1.00 0.00 C ATOM 304 CD1 LEU A 20 -6.658 -2.214 3.822 1.00 0.00 C ATOM 305 CD2 LEU A 20 -7.922 -0.784 5.446 1.00 0.00 C ATOM 0 H LEU A 20 -7.016 -0.672 0.875 1.00 0.00 H new ATOM 0 HA LEU A 20 -9.016 -2.250 1.981 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -7.498 0.085 2.774 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -9.139 0.117 3.387 1.00 0.00 H new ATOM 0 HG LEU A 20 -8.730 -2.266 4.177 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.417 -2.886 4.646 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.762 -2.790 2.902 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.858 -1.483 3.704 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -7.636 -1.488 6.227 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.194 0.026 5.403 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -8.907 -0.375 5.669 1.00 0.00 H new ATOM 317 N ALA A 21 -10.153 0.322 0.387 1.00 0.00 N ATOM 318 CA ALA A 21 -11.400 0.885 -0.141 1.00 0.00 C ATOM 319 C ALA A 21 -12.229 -0.197 -0.814 1.00 0.00 C ATOM 320 O ALA A 21 -13.442 -0.155 -0.789 1.00 0.00 O ATOM 321 CB ALA A 21 -11.135 2.008 -1.117 1.00 0.00 C ATOM 0 H ALA A 21 -9.305 0.707 -0.028 1.00 0.00 H new ATOM 0 HA ALA A 21 -11.956 1.293 0.703 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -12.083 2.400 -1.487 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -10.584 2.804 -0.615 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -10.547 1.632 -1.954 1.00 0.00 H new ATOM 327 N ALA A 22 -11.570 -1.174 -1.376 1.00 0.00 N ATOM 328 CA ALA A 22 -12.258 -2.282 -2.009 1.00 0.00 C ATOM 329 C ALA A 22 -12.893 -3.182 -0.973 1.00 0.00 C ATOM 330 O ALA A 22 -13.907 -3.791 -1.222 1.00 0.00 O ATOM 331 CB ALA A 22 -11.339 -3.062 -2.918 1.00 0.00 C ATOM 0 H ALA A 22 -10.552 -1.231 -1.412 1.00 0.00 H new ATOM 0 HA ALA A 22 -13.051 -1.866 -2.630 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -11.890 -3.884 -3.374 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.956 -2.405 -3.699 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -10.507 -3.461 -2.338 1.00 0.00 H new ATOM 337 N TRP A 23 -12.295 -3.279 0.172 1.00 0.00 N ATOM 338 CA TRP A 23 -12.851 -4.129 1.176 1.00 0.00 C ATOM 339 C TRP A 23 -13.843 -3.373 2.058 1.00 0.00 C ATOM 340 O TRP A 23 -14.877 -3.878 2.399 1.00 0.00 O ATOM 341 CB TRP A 23 -11.757 -4.780 1.997 1.00 0.00 C ATOM 342 CG TRP A 23 -12.126 -6.167 2.403 1.00 0.00 C ATOM 343 CD1 TRP A 23 -12.105 -6.700 3.649 1.00 0.00 C ATOM 344 CD2 TRP A 23 -12.620 -7.196 1.532 1.00 0.00 C ATOM 345 NE1 TRP A 23 -12.550 -7.996 3.611 1.00 0.00 N ATOM 346 CE2 TRP A 23 -12.870 -8.324 2.322 1.00 0.00 C ATOM 347 CE3 TRP A 23 -12.872 -7.263 0.151 1.00 0.00 C ATOM 348 CZ2 TRP A 23 -13.360 -9.513 1.786 1.00 0.00 C ATOM 349 CZ3 TRP A 23 -13.358 -8.430 -0.379 1.00 0.00 C ATOM 350 CH2 TRP A 23 -13.601 -9.546 0.437 1.00 0.00 C ATOM 0 H TRP A 23 -11.438 -2.791 0.432 1.00 0.00 H new ATOM 0 HA TRP A 23 -13.406 -4.922 0.676 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -10.833 -4.803 1.419 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -11.562 -4.180 2.886 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -11.785 -6.180 4.540 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -12.630 -8.617 4.416 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -12.686 -6.409 -0.483 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -13.543 -10.376 2.409 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.557 -8.492 -1.439 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -13.987 -10.451 -0.008 1.00 0.00 H new ATOM 361 N ALA A 24 -13.494 -2.178 2.438 1.00 0.00 N ATOM 362 CA ALA A 24 -14.353 -1.357 3.269 1.00 0.00 C ATOM 363 C ALA A 24 -15.518 -0.746 2.489 1.00 0.00 C ATOM 364 O ALA A 24 -16.661 -0.856 2.877 1.00 0.00 O ATOM 365 CB ALA A 24 -13.538 -0.273 3.938 1.00 0.00 C ATOM 0 H ALA A 24 -12.609 -1.738 2.186 1.00 0.00 H new ATOM 0 HA ALA A 24 -14.790 -2.007 4.027 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -14.189 0.340 4.561 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -12.766 -0.729 4.559 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -13.070 0.352 3.177 1.00 0.00 H new ATOM 371 N LEU A 25 -15.204 -0.060 1.425 1.00 0.00 N ATOM 372 CA LEU A 25 -16.204 0.657 0.654 1.00 0.00 C ATOM 373 C LEU A 25 -16.986 -0.205 -0.340 1.00 0.00 C ATOM 374 O LEU A 25 -18.104 0.140 -0.701 1.00 0.00 O ATOM 375 CB LEU A 25 -15.595 1.873 -0.044 1.00 0.00 C ATOM 376 CG LEU A 25 -15.087 3.010 0.860 1.00 0.00 C ATOM 377 CD1 LEU A 25 -14.495 4.134 0.024 1.00 0.00 C ATOM 378 CD2 LEU A 25 -16.208 3.544 1.747 1.00 0.00 C ATOM 0 H LEU A 25 -14.254 0.023 1.062 1.00 0.00 H new ATOM 0 HA LEU A 25 -16.938 0.990 1.387 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -14.763 1.530 -0.659 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -16.343 2.286 -0.721 1.00 0.00 H new ATOM 0 HG LEU A 25 -14.306 2.605 1.503 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -14.141 4.929 0.681 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -13.661 3.750 -0.563 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -15.258 4.530 -0.646 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -15.823 4.347 2.376 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -17.015 3.928 1.122 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -16.588 2.740 2.377 1.00 0.00 H new ATOM 390 N LEU A 26 -16.396 -1.276 -0.805 1.00 0.00 N ATOM 391 CA LEU A 26 -17.034 -2.096 -1.837 1.00 0.00 C ATOM 392 C LEU A 26 -17.694 -3.345 -1.274 1.00 0.00 C ATOM 393 O LEU A 26 -18.664 -3.866 -1.842 1.00 0.00 O ATOM 394 CB LEU A 26 -16.006 -2.479 -2.903 1.00 0.00 C ATOM 395 CG LEU A 26 -16.450 -3.482 -3.965 1.00 0.00 C ATOM 396 CD1 LEU A 26 -17.409 -2.872 -4.979 1.00 0.00 C ATOM 397 CD2 LEU A 26 -15.253 -4.128 -4.632 1.00 0.00 C ATOM 0 H LEU A 26 -15.483 -1.610 -0.497 1.00 0.00 H new ATOM 0 HA LEU A 26 -17.826 -1.494 -2.282 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -15.688 -1.568 -3.410 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -15.130 -2.886 -2.398 1.00 0.00 H new ATOM 0 HG LEU A 26 -17.011 -4.266 -3.455 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -17.693 -3.628 -5.711 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -18.300 -2.511 -4.466 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -16.921 -2.040 -5.487 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -15.595 -4.838 -5.385 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -14.644 -3.360 -5.108 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -14.658 -4.651 -3.884 1.00 0.00 H new ATOM 409 N ALA A 27 -17.187 -3.799 -0.193 1.00 0.00 N ATOM 410 CA ALA A 27 -17.658 -5.051 0.386 1.00 0.00 C ATOM 411 C ALA A 27 -18.555 -4.824 1.599 1.00 0.00 C ATOM 412 O ALA A 27 -19.741 -4.488 1.401 1.00 0.00 O ATOM 413 CB ALA A 27 -16.479 -5.952 0.725 1.00 0.00 C ATOM 414 OXT ALA A 27 -18.096 -5.020 2.737 1.00 0.00 O ATOM 0 H ALA A 27 -16.442 -3.340 0.330 1.00 0.00 H new ATOM 0 HA ALA A 27 -18.272 -5.552 -0.362 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -16.845 -6.883 1.157 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -15.915 -6.169 -0.182 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -15.832 -5.449 1.443 1.00 0.00 H new TER 420 ALA A 27