USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=5 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 7 ASN : amide:sc=-0.00481 K(o=-2,f=-3.7) USER MOD Set 1.2: A 8 MET CE :methyl 153:sc= -1.99! (180deg=-3.78!) USER MOD Single : A 1 ARG N :NH3+ -130:sc= 0.157 (180deg=-0.0577) 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 10 HIS : no HD1:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 90:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 17.020 -6.028 -3.431 1.00 0.00 N ATOM 2 CA ARG A 1 16.358 -6.049 -2.139 1.00 0.00 C ATOM 3 C ARG A 1 14.928 -6.454 -2.354 1.00 0.00 C ATOM 4 O ARG A 1 14.509 -6.677 -3.484 1.00 0.00 O ATOM 5 CB ARG A 1 16.386 -4.654 -1.492 1.00 0.00 C ATOM 6 CG ARG A 1 17.767 -4.098 -1.206 1.00 0.00 C ATOM 7 CD ARG A 1 18.506 -4.930 -0.181 1.00 0.00 C ATOM 8 NE ARG A 1 19.824 -4.373 0.141 1.00 0.00 N ATOM 9 CZ ARG A 1 20.672 -4.901 1.031 1.00 0.00 C ATOM 10 NH1 ARG A 1 20.387 -6.057 1.613 1.00 0.00 N ATOM 11 NH2 ARG A 1 21.804 -4.285 1.319 1.00 0.00 N ATOM 0 H1 ARG A 1 17.907 -6.568 -3.375 1.00 0.00 H new ATOM 0 H2 ARG A 1 16.398 -6.456 -4.147 1.00 0.00 H new ATOM 0 H3 ARG A 1 17.230 -5.045 -3.698 1.00 0.00 H new ATOM 0 HA ARG A 1 16.872 -6.750 -1.481 1.00 0.00 H new ATOM 0 HB2 ARG A 1 15.861 -3.958 -2.146 1.00 0.00 H new ATOM 0 HB3 ARG A 1 15.828 -4.695 -0.556 1.00 0.00 H new ATOM 0 HG2 ARG A 1 18.344 -4.064 -2.130 1.00 0.00 H new ATOM 0 HG3 ARG A 1 17.679 -3.073 -0.847 1.00 0.00 H new ATOM 0 HD2 ARG A 1 17.909 -4.996 0.729 1.00 0.00 H new ATOM 0 HD3 ARG A 1 18.625 -5.946 -0.558 1.00 0.00 H new ATOM 0 HE ARG A 1 20.114 -3.525 -0.347 1.00 0.00 H new ATOM 0 HH11 ARG A 1 19.521 -6.544 1.382 1.00 0.00 H new ATOM 0 HH12 ARG A 1 21.034 -6.459 2.291 1.00 0.00 H new ATOM 0 HH21 ARG A 1 22.035 -3.403 0.862 1.00 0.00 H new ATOM 0 HH22 ARG A 1 22.447 -4.691 1.998 1.00 0.00 H new ATOM 27 N ASN A 2 14.202 -6.580 -1.290 1.00 0.00 N ATOM 28 CA ASN A 2 12.792 -6.897 -1.352 1.00 0.00 C ATOM 29 C ASN A 2 11.997 -5.791 -0.751 1.00 0.00 C ATOM 30 O ASN A 2 11.004 -5.342 -1.303 1.00 0.00 O ATOM 31 CB ASN A 2 12.481 -8.217 -0.640 1.00 0.00 C ATOM 32 CG ASN A 2 12.880 -9.431 -1.440 1.00 0.00 C ATOM 33 OD1 ASN A 2 14.009 -9.905 -1.359 1.00 0.00 O ATOM 34 ND2 ASN A 2 11.951 -9.958 -2.191 1.00 0.00 N ATOM 0 H ASN A 2 14.563 -6.467 -0.343 1.00 0.00 H new ATOM 0 HA ASN A 2 12.518 -7.012 -2.401 1.00 0.00 H new ATOM 0 HB2 ASN A 2 12.998 -8.236 0.319 1.00 0.00 H new ATOM 0 HB3 ASN A 2 11.413 -8.265 -0.427 1.00 0.00 H new ATOM 0 HD21 ASN A 2 12.152 -10.795 -2.738 1.00 0.00 H new ATOM 0 HD22 ASN A 2 11.025 -9.533 -2.230 1.00 0.00 H new ATOM 41 N LYS A 3 12.454 -5.336 0.367 1.00 0.00 N ATOM 42 CA LYS A 3 11.794 -4.305 1.095 1.00 0.00 C ATOM 43 C LYS A 3 12.468 -2.968 0.803 1.00 0.00 C ATOM 44 O LYS A 3 13.647 -2.921 0.454 1.00 0.00 O ATOM 45 CB LYS A 3 11.891 -4.599 2.590 1.00 0.00 C ATOM 46 CG LYS A 3 11.128 -3.613 3.469 1.00 0.00 C ATOM 47 CD LYS A 3 11.761 -3.472 4.831 1.00 0.00 C ATOM 48 CE LYS A 3 13.134 -2.814 4.721 1.00 0.00 C ATOM 49 NZ LYS A 3 13.800 -2.718 6.019 1.00 0.00 N ATOM 0 H LYS A 3 13.309 -5.675 0.807 1.00 0.00 H new ATOM 0 HA LYS A 3 10.747 -4.262 0.796 1.00 0.00 H new ATOM 0 HB2 LYS A 3 11.513 -5.604 2.777 1.00 0.00 H new ATOM 0 HB3 LYS A 3 12.941 -4.594 2.883 1.00 0.00 H new ATOM 0 HG2 LYS A 3 11.096 -2.639 2.980 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.097 -3.948 3.580 1.00 0.00 H new ATOM 0 HD2 LYS A 3 11.117 -2.876 5.477 1.00 0.00 H new ATOM 0 HD3 LYS A 3 11.858 -4.453 5.296 1.00 0.00 H new ATOM 0 HE2 LYS A 3 13.757 -3.388 4.035 1.00 0.00 H new ATOM 0 HE3 LYS A 3 13.025 -1.817 4.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 14.729 -2.266 5.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 13.218 -2.149 6.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 13.927 -3.671 6.415 1.00 0.00 H new ATOM 63 N LEU A 4 11.718 -1.910 0.950 1.00 0.00 N ATOM 64 CA LEU A 4 12.192 -0.566 0.791 1.00 0.00 C ATOM 65 C LEU A 4 11.232 0.317 1.559 1.00 0.00 C ATOM 66 O LEU A 4 10.089 -0.111 1.831 1.00 0.00 O ATOM 67 CB LEU A 4 12.195 -0.185 -0.698 1.00 0.00 C ATOM 68 CG LEU A 4 12.761 1.196 -1.069 1.00 0.00 C ATOM 69 CD1 LEU A 4 14.262 1.254 -0.858 1.00 0.00 C ATOM 70 CD2 LEU A 4 12.404 1.560 -2.495 1.00 0.00 C ATOM 0 H LEU A 4 10.728 -1.964 1.192 1.00 0.00 H new ATOM 0 HA LEU A 4 13.211 -0.454 1.162 1.00 0.00 H new ATOM 0 HB2 LEU A 4 12.765 -0.940 -1.239 1.00 0.00 H new ATOM 0 HB3 LEU A 4 11.169 -0.239 -1.063 1.00 0.00 H new ATOM 0 HG LEU A 4 12.304 1.929 -0.404 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.630 2.244 -1.130 1.00 0.00 H new ATOM 0 HD12 LEU A 4 14.490 1.057 0.190 1.00 0.00 H new ATOM 0 HD13 LEU A 4 14.746 0.503 -1.482 1.00 0.00 H new ATOM 0 HD21 LEU A 4 12.815 2.541 -2.734 1.00 0.00 H new ATOM 0 HD22 LEU A 4 12.820 0.817 -3.175 1.00 0.00 H new ATOM 0 HD23 LEU A 4 11.320 1.585 -2.604 1.00 0.00 H new ATOM 82 N ALA A 5 11.675 1.498 1.931 1.00 0.00 N ATOM 83 CA ALA A 5 10.854 2.477 2.625 1.00 0.00 C ATOM 84 C ALA A 5 9.631 2.824 1.796 1.00 0.00 C ATOM 85 O ALA A 5 8.508 2.828 2.289 1.00 0.00 O ATOM 86 CB ALA A 5 11.680 3.715 2.932 1.00 0.00 C ATOM 0 H ALA A 5 12.630 1.814 1.759 1.00 0.00 H new ATOM 0 HA ALA A 5 10.507 2.053 3.567 1.00 0.00 H new ATOM 0 HB1 ALA A 5 11.061 4.446 3.452 1.00 0.00 H new ATOM 0 HB2 ALA A 5 12.525 3.441 3.563 1.00 0.00 H new ATOM 0 HB3 ALA A 5 12.047 4.147 2.001 1.00 0.00 H new ATOM 92 N TYR A 6 9.857 3.029 0.528 1.00 0.00 N ATOM 93 CA TYR A 6 8.786 3.346 -0.407 1.00 0.00 C ATOM 94 C TYR A 6 7.950 2.130 -0.751 1.00 0.00 C ATOM 95 O TYR A 6 6.816 2.253 -1.161 1.00 0.00 O ATOM 96 CB TYR A 6 9.317 4.034 -1.664 1.00 0.00 C ATOM 97 CG TYR A 6 9.815 5.432 -1.399 1.00 0.00 C ATOM 98 CD1 TYR A 6 11.092 5.668 -0.905 1.00 0.00 C ATOM 99 CD2 TYR A 6 8.991 6.520 -1.620 1.00 0.00 C ATOM 100 CE1 TYR A 6 11.527 6.948 -0.639 1.00 0.00 C ATOM 101 CE2 TYR A 6 9.417 7.802 -1.366 1.00 0.00 C ATOM 102 CZ TYR A 6 10.688 8.011 -0.870 1.00 0.00 C ATOM 103 OH TYR A 6 11.114 9.286 -0.596 1.00 0.00 O ATOM 0 H TYR A 6 10.783 2.984 0.103 1.00 0.00 H new ATOM 0 HA TYR A 6 8.128 4.053 0.098 1.00 0.00 H new ATOM 0 HB2 TYR A 6 10.127 3.438 -2.084 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.527 4.071 -2.414 1.00 0.00 H new ATOM 0 HD1 TYR A 6 11.755 4.834 -0.727 1.00 0.00 H new ATOM 0 HD2 TYR A 6 7.993 6.359 -2.000 1.00 0.00 H new ATOM 0 HE1 TYR A 6 12.521 7.115 -0.251 1.00 0.00 H new ATOM 0 HE2 TYR A 6 8.762 8.640 -1.553 1.00 0.00 H new ATOM 0 HH TYR A 6 10.402 9.923 -0.816 1.00 0.00 H new ATOM 113 N ASN A 7 8.500 0.966 -0.544 1.00 0.00 N ATOM 114 CA ASN A 7 7.768 -0.262 -0.805 1.00 0.00 C ATOM 115 C ASN A 7 6.754 -0.483 0.291 1.00 0.00 C ATOM 116 O ASN A 7 5.568 -0.558 0.055 1.00 0.00 O ATOM 117 CB ASN A 7 8.718 -1.470 -0.901 1.00 0.00 C ATOM 118 CG ASN A 7 7.987 -2.799 -1.120 1.00 0.00 C ATOM 119 OD1 ASN A 7 7.658 -3.510 -0.169 1.00 0.00 O ATOM 120 ND2 ASN A 7 7.726 -3.128 -2.358 1.00 0.00 N ATOM 0 H ASN A 7 9.450 0.832 -0.196 1.00 0.00 H new ATOM 0 HA ASN A 7 7.258 -0.164 -1.763 1.00 0.00 H new ATOM 0 HB2 ASN A 7 9.418 -1.309 -1.721 1.00 0.00 H new ATOM 0 HB3 ASN A 7 9.307 -1.534 0.014 1.00 0.00 H new ATOM 0 HD21 ASN A 7 7.235 -3.998 -2.562 1.00 0.00 H new ATOM 0 HD22 ASN A 7 8.014 -2.514 -3.120 1.00 0.00 H new ATOM 127 N MET A 8 7.238 -0.572 1.494 1.00 0.00 N ATOM 128 CA MET A 8 6.375 -0.797 2.633 1.00 0.00 C ATOM 129 C MET A 8 5.619 0.444 3.088 1.00 0.00 C ATOM 130 O MET A 8 4.400 0.450 3.109 1.00 0.00 O ATOM 131 CB MET A 8 7.111 -1.468 3.789 1.00 0.00 C ATOM 132 CG MET A 8 7.536 -2.923 3.546 1.00 0.00 C ATOM 133 SD MET A 8 6.207 -4.179 3.708 1.00 0.00 S ATOM 134 CE MET A 8 5.121 -3.851 2.314 1.00 0.00 C ATOM 0 H MET A 8 8.229 -0.493 1.721 1.00 0.00 H new ATOM 0 HA MET A 8 5.613 -1.492 2.281 1.00 0.00 H new ATOM 0 HB2 MET A 8 8.000 -0.882 4.020 1.00 0.00 H new ATOM 0 HB3 MET A 8 6.471 -1.437 4.671 1.00 0.00 H new ATOM 0 HG2 MET A 8 7.959 -2.996 2.544 1.00 0.00 H new ATOM 0 HG3 MET A 8 8.333 -3.171 4.247 1.00 0.00 H new ATOM 0 HE1 MET A 8 4.604 -4.768 2.031 1.00 0.00 H new ATOM 0 HE2 MET A 8 4.389 -3.094 2.594 1.00 0.00 H new ATOM 0 HE3 MET A 8 5.710 -3.492 1.470 1.00 0.00 H new ATOM 144 N GLY A 9 6.350 1.495 3.409 1.00 0.00 N ATOM 145 CA GLY A 9 5.759 2.675 4.008 1.00 0.00 C ATOM 146 C GLY A 9 4.928 3.496 3.050 1.00 0.00 C ATOM 147 O GLY A 9 3.795 3.884 3.373 1.00 0.00 O ATOM 0 H GLY A 9 7.358 1.555 3.264 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.134 2.370 4.847 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.553 3.301 4.414 1.00 0.00 H new ATOM 151 N HIS A 10 5.460 3.748 1.875 1.00 0.00 N ATOM 152 CA HIS A 10 4.768 4.579 0.896 1.00 0.00 C ATOM 153 C HIS A 10 3.508 3.870 0.381 1.00 0.00 C ATOM 154 O HIS A 10 2.426 4.473 0.287 1.00 0.00 O ATOM 155 CB HIS A 10 5.721 4.944 -0.236 1.00 0.00 C ATOM 156 CG HIS A 10 5.159 5.921 -1.180 1.00 0.00 C ATOM 157 ND1 HIS A 10 4.887 7.205 -0.839 1.00 0.00 N ATOM 158 CD2 HIS A 10 4.758 5.773 -2.449 1.00 0.00 C ATOM 159 CE1 HIS A 10 4.330 7.793 -1.857 1.00 0.00 C ATOM 160 NE2 HIS A 10 4.217 6.976 -2.887 1.00 0.00 N ATOM 0 H HIS A 10 6.366 3.394 1.568 1.00 0.00 H new ATOM 0 HA HIS A 10 4.442 5.504 1.372 1.00 0.00 H new ATOM 0 HB2 HIS A 10 6.640 5.347 0.189 1.00 0.00 H new ATOM 0 HB3 HIS A 10 5.991 4.039 -0.780 1.00 0.00 H new ATOM 0 HD2 HIS A 10 4.841 4.869 -3.035 1.00 0.00 H new ATOM 0 HE1 HIS A 10 4.001 8.822 -1.859 1.00 0.00 H new ATOM 0 HE2 HIS A 10 3.820 7.182 -3.804 1.00 0.00 H new ATOM 168 N TYR A 11 3.628 2.581 0.098 1.00 0.00 N ATOM 169 CA TYR A 11 2.476 1.810 -0.322 1.00 0.00 C ATOM 170 C TYR A 11 1.490 1.619 0.795 1.00 0.00 C ATOM 171 O TYR A 11 0.327 1.485 0.535 1.00 0.00 O ATOM 172 CB TYR A 11 2.827 0.482 -0.975 1.00 0.00 C ATOM 173 CG TYR A 11 3.322 0.619 -2.393 1.00 0.00 C ATOM 174 CD1 TYR A 11 2.421 0.688 -3.441 1.00 0.00 C ATOM 175 CD2 TYR A 11 4.668 0.678 -2.685 1.00 0.00 C ATOM 176 CE1 TYR A 11 2.848 0.817 -4.739 1.00 0.00 C ATOM 177 CE2 TYR A 11 5.112 0.808 -3.987 1.00 0.00 C ATOM 178 CZ TYR A 11 4.192 0.876 -5.010 1.00 0.00 C ATOM 179 OH TYR A 11 4.615 1.011 -6.311 1.00 0.00 O ATOM 0 H TYR A 11 4.501 2.056 0.152 1.00 0.00 H new ATOM 0 HA TYR A 11 2.001 2.411 -1.098 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.592 -0.016 -0.379 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.947 -0.161 -0.967 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.362 0.639 -3.234 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.388 0.622 -1.882 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.130 0.872 -5.543 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.170 0.856 -4.200 1.00 0.00 H new ATOM 0 HH TYR A 11 5.594 1.039 -6.335 1.00 0.00 H new ATOM 189 N ALA A 12 1.954 1.602 2.041 1.00 0.00 N ATOM 190 CA ALA A 12 1.045 1.484 3.186 1.00 0.00 C ATOM 191 C ALA A 12 0.016 2.598 3.167 1.00 0.00 C ATOM 192 O ALA A 12 -1.169 2.359 3.377 1.00 0.00 O ATOM 193 CB ALA A 12 1.801 1.495 4.499 1.00 0.00 C ATOM 0 H ALA A 12 2.942 1.667 2.286 1.00 0.00 H new ATOM 0 HA ALA A 12 0.532 0.526 3.100 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.096 1.406 5.326 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.498 0.657 4.525 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.354 2.430 4.593 1.00 0.00 H new ATOM 199 N GLY A 13 0.468 3.800 2.873 1.00 0.00 N ATOM 200 CA GLY A 13 -0.435 4.919 2.798 1.00 0.00 C ATOM 201 C GLY A 13 -1.318 4.847 1.571 1.00 0.00 C ATOM 202 O GLY A 13 -2.543 4.973 1.660 1.00 0.00 O ATOM 0 H GLY A 13 1.446 4.021 2.685 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.057 4.945 3.693 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.137 5.847 2.781 1.00 0.00 H new ATOM 206 N LYS A 14 -0.710 4.564 0.436 1.00 0.00 N ATOM 207 CA LYS A 14 -1.429 4.559 -0.830 1.00 0.00 C ATOM 208 C LYS A 14 -2.388 3.393 -0.965 1.00 0.00 C ATOM 209 O LYS A 14 -3.452 3.524 -1.567 1.00 0.00 O ATOM 210 CB LYS A 14 -0.486 4.704 -2.040 1.00 0.00 C ATOM 211 CG LYS A 14 -0.088 6.161 -2.342 1.00 0.00 C ATOM 212 CD LYS A 14 0.574 6.851 -1.157 1.00 0.00 C ATOM 213 CE LYS A 14 0.783 8.330 -1.418 1.00 0.00 C ATOM 214 NZ LYS A 14 1.353 9.007 -0.240 1.00 0.00 N ATOM 0 H LYS A 14 0.281 4.334 0.361 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.057 5.450 -0.824 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.416 4.120 -1.859 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.969 4.279 -2.920 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.593 6.178 -3.193 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.976 6.722 -2.633 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.044 6.721 -0.268 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.534 6.378 -0.950 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.448 8.460 -2.272 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.168 8.793 -1.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.484 10.017 -0.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.706 8.902 0.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.272 8.580 -0.005 1.00 0.00 H new ATOM 228 N ALA A 15 -2.052 2.278 -0.365 1.00 0.00 N ATOM 229 CA ALA A 15 -2.919 1.125 -0.400 1.00 0.00 C ATOM 230 C ALA A 15 -4.090 1.321 0.529 1.00 0.00 C ATOM 231 O ALA A 15 -5.141 0.782 0.306 1.00 0.00 O ATOM 232 CB ALA A 15 -2.182 -0.160 -0.067 1.00 0.00 C ATOM 0 H ALA A 15 -1.184 2.144 0.154 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.287 1.027 -1.421 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -2.877 -0.999 -0.106 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.381 -0.318 -0.790 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.758 -0.087 0.934 1.00 0.00 H new ATOM 238 N THR A 16 -3.903 2.079 1.574 1.00 0.00 N ATOM 239 CA THR A 16 -4.988 2.333 2.480 1.00 0.00 C ATOM 240 C THR A 16 -5.973 3.353 1.891 1.00 0.00 C ATOM 241 O THR A 16 -7.174 3.249 2.080 1.00 0.00 O ATOM 242 CB THR A 16 -4.499 2.761 3.871 1.00 0.00 C ATOM 243 OG1 THR A 16 -3.554 1.788 4.339 1.00 0.00 O ATOM 244 CG2 THR A 16 -5.662 2.787 4.848 1.00 0.00 C ATOM 0 H THR A 16 -3.020 2.527 1.818 1.00 0.00 H new ATOM 0 HA THR A 16 -5.520 1.391 2.613 1.00 0.00 H new ATOM 0 HB THR A 16 -4.050 3.752 3.804 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.651 2.049 4.061 1.00 0.00 H new ATOM 0 HG21 THR A 16 -5.304 3.092 5.831 1.00 0.00 H new ATOM 0 HG22 THR A 16 -6.414 3.495 4.500 1.00 0.00 H new ATOM 0 HG23 THR A 16 -6.104 1.793 4.915 1.00 0.00 H new ATOM 252 N ILE A 17 -5.471 4.348 1.193 1.00 0.00 N ATOM 253 CA ILE A 17 -6.376 5.282 0.574 1.00 0.00 C ATOM 254 C ILE A 17 -6.997 4.691 -0.717 1.00 0.00 C ATOM 255 O ILE A 17 -8.210 4.620 -0.842 1.00 0.00 O ATOM 256 CB ILE A 17 -5.740 6.711 0.355 1.00 0.00 C ATOM 257 CG1 ILE A 17 -6.755 7.711 -0.211 1.00 0.00 C ATOM 258 CG2 ILE A 17 -4.481 6.681 -0.493 1.00 0.00 C ATOM 259 CD1 ILE A 17 -7.904 8.018 0.728 1.00 0.00 C ATOM 0 H ILE A 17 -4.478 4.526 1.044 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.193 5.444 1.277 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.444 7.053 1.347 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -6.239 8.640 -0.453 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -7.157 7.317 -1.144 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.094 7.694 -0.606 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.730 6.057 -0.008 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -4.714 6.270 -1.475 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -8.578 8.733 0.256 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -8.447 7.100 0.951 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.514 8.443 1.653 1.00 0.00 H new ATOM 271 N PHE A 18 -6.163 4.257 -1.646 1.00 0.00 N ATOM 272 CA PHE A 18 -6.630 3.716 -2.915 1.00 0.00 C ATOM 273 C PHE A 18 -7.112 2.273 -2.829 1.00 0.00 C ATOM 274 O PHE A 18 -8.265 1.976 -3.109 1.00 0.00 O ATOM 275 CB PHE A 18 -5.586 3.879 -4.003 1.00 0.00 C ATOM 276 CG PHE A 18 -5.197 5.299 -4.237 1.00 0.00 C ATOM 277 CD1 PHE A 18 -6.152 6.231 -4.575 1.00 0.00 C ATOM 278 CD2 PHE A 18 -3.877 5.697 -4.135 1.00 0.00 C ATOM 279 CE1 PHE A 18 -5.807 7.541 -4.809 1.00 0.00 C ATOM 280 CE2 PHE A 18 -3.517 7.008 -4.364 1.00 0.00 C ATOM 281 CZ PHE A 18 -4.485 7.932 -4.704 1.00 0.00 C ATOM 0 H PHE A 18 -5.148 4.268 -1.545 1.00 0.00 H new ATOM 0 HA PHE A 18 -7.506 4.308 -3.181 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.699 3.306 -3.735 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.970 3.457 -4.932 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -7.186 5.929 -4.657 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.120 4.973 -3.873 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.566 8.262 -5.074 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.484 7.310 -4.278 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.210 8.960 -4.888 1.00 0.00 H new ATOM 291 N GLY A 19 -6.197 1.383 -2.461 1.00 0.00 N ATOM 292 CA GLY A 19 -6.476 -0.048 -2.392 1.00 0.00 C ATOM 293 C GLY A 19 -7.644 -0.388 -1.510 1.00 0.00 C ATOM 294 O GLY A 19 -8.526 -1.155 -1.896 1.00 0.00 O ATOM 0 H GLY A 19 -5.242 1.632 -2.202 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.669 -0.422 -3.398 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.590 -0.566 -2.024 1.00 0.00 H new ATOM 298 N LEU A 20 -7.652 0.180 -0.330 1.00 0.00 N ATOM 299 CA LEU A 20 -8.687 -0.071 0.622 1.00 0.00 C ATOM 300 C LEU A 20 -10.018 0.444 0.126 1.00 0.00 C ATOM 301 O LEU A 20 -11.035 -0.127 0.437 1.00 0.00 O ATOM 302 CB LEU A 20 -8.375 0.546 1.957 1.00 0.00 C ATOM 303 CG LEU A 20 -8.880 -0.229 3.144 1.00 0.00 C ATOM 304 CD1 LEU A 20 -7.980 -1.425 3.380 1.00 0.00 C ATOM 305 CD2 LEU A 20 -8.972 0.646 4.371 1.00 0.00 C ATOM 0 H LEU A 20 -6.935 0.831 -0.008 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.747 -1.152 0.747 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -7.294 0.657 2.046 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -8.802 1.548 1.987 1.00 0.00 H new ATOM 0 HG LEU A 20 -9.889 -0.584 2.935 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.342 -1.989 4.239 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.986 -2.065 2.497 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -6.963 -1.083 3.573 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -9.340 0.057 5.211 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.985 1.042 4.610 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -9.658 1.471 4.179 1.00 0.00 H new ATOM 317 N ALA A 21 -10.004 1.511 -0.670 1.00 0.00 N ATOM 318 CA ALA A 21 -11.235 2.053 -1.247 1.00 0.00 C ATOM 319 C ALA A 21 -11.919 1.013 -2.136 1.00 0.00 C ATOM 320 O ALA A 21 -13.132 0.997 -2.270 1.00 0.00 O ATOM 321 CB ALA A 21 -10.949 3.313 -2.043 1.00 0.00 C ATOM 0 H ALA A 21 -9.157 2.017 -0.930 1.00 0.00 H new ATOM 0 HA ALA A 21 -11.906 2.307 -0.427 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -11.879 3.697 -2.462 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -10.508 4.065 -1.388 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -10.255 3.083 -2.851 1.00 0.00 H new ATOM 327 N ALA A 22 -11.137 0.126 -2.707 1.00 0.00 N ATOM 328 CA ALA A 22 -11.666 -0.929 -3.546 1.00 0.00 C ATOM 329 C ALA A 22 -12.331 -1.996 -2.703 1.00 0.00 C ATOM 330 O ALA A 22 -13.271 -2.637 -3.126 1.00 0.00 O ATOM 331 CB ALA A 22 -10.579 -1.531 -4.405 1.00 0.00 C ATOM 0 H ALA A 22 -10.122 0.113 -2.605 1.00 0.00 H new ATOM 0 HA ALA A 22 -12.416 -0.493 -4.206 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -11.002 -2.321 -5.026 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.150 -0.758 -5.043 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -9.800 -1.949 -3.767 1.00 0.00 H new ATOM 337 N TRP A 23 -11.824 -2.190 -1.526 1.00 0.00 N ATOM 338 CA TRP A 23 -12.358 -3.199 -0.658 1.00 0.00 C ATOM 339 C TRP A 23 -13.466 -2.675 0.228 1.00 0.00 C ATOM 340 O TRP A 23 -14.481 -3.301 0.380 1.00 0.00 O ATOM 341 CB TRP A 23 -11.251 -3.842 0.147 1.00 0.00 C ATOM 342 CG TRP A 23 -11.167 -5.303 -0.112 1.00 0.00 C ATOM 343 CD1 TRP A 23 -11.176 -6.293 0.805 1.00 0.00 C ATOM 344 CD2 TRP A 23 -11.124 -5.937 -1.397 1.00 0.00 C ATOM 345 NE1 TRP A 23 -11.087 -7.513 0.179 1.00 0.00 N ATOM 346 CE2 TRP A 23 -11.064 -7.317 -1.179 1.00 0.00 C ATOM 347 CE3 TRP A 23 -11.116 -5.459 -2.713 1.00 0.00 C ATOM 348 CZ2 TRP A 23 -10.999 -8.231 -2.230 1.00 0.00 C ATOM 349 CZ3 TRP A 23 -11.060 -6.353 -3.744 1.00 0.00 C ATOM 350 CH2 TRP A 23 -11.001 -7.728 -3.503 1.00 0.00 C ATOM 0 H TRP A 23 -11.040 -1.664 -1.141 1.00 0.00 H new ATOM 0 HA TRP A 23 -12.813 -3.964 -1.286 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -10.299 -3.372 -0.101 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -11.425 -3.669 1.209 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -11.243 -6.148 1.873 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -11.045 -8.418 0.648 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -11.154 -4.398 -2.910 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -10.949 -9.294 -2.047 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.061 -5.991 -4.762 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -10.956 -8.409 -4.340 1.00 0.00 H new ATOM 361 N ALA A 24 -13.245 -1.546 0.818 1.00 0.00 N ATOM 362 CA ALA A 24 -14.213 -0.952 1.692 1.00 0.00 C ATOM 363 C ALA A 24 -15.367 -0.302 0.915 1.00 0.00 C ATOM 364 O ALA A 24 -16.525 -0.582 1.152 1.00 0.00 O ATOM 365 CB ALA A 24 -13.537 0.051 2.604 1.00 0.00 C ATOM 0 H ALA A 24 -12.387 -1.005 0.710 1.00 0.00 H new ATOM 0 HA ALA A 24 -14.650 -1.745 2.299 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -14.279 0.499 3.266 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -12.777 -0.454 3.200 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -13.069 0.831 2.004 1.00 0.00 H new ATOM 371 N LEU A 25 -15.024 0.603 0.023 1.00 0.00 N ATOM 372 CA LEU A 25 -16.013 1.382 -0.712 1.00 0.00 C ATOM 373 C LEU A 25 -16.622 0.668 -1.924 1.00 0.00 C ATOM 374 O LEU A 25 -17.755 0.943 -2.300 1.00 0.00 O ATOM 375 CB LEU A 25 -15.418 2.715 -1.157 1.00 0.00 C ATOM 376 CG LEU A 25 -14.876 3.620 -0.058 1.00 0.00 C ATOM 377 CD1 LEU A 25 -14.366 4.922 -0.641 1.00 0.00 C ATOM 378 CD2 LEU A 25 -15.927 3.882 1.001 1.00 0.00 C ATOM 0 H LEU A 25 -14.057 0.823 -0.217 1.00 0.00 H new ATOM 0 HA LEU A 25 -16.830 1.536 -0.008 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -14.610 2.510 -1.859 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -16.184 3.264 -1.704 1.00 0.00 H new ATOM 0 HG LEU A 25 -14.041 3.107 0.419 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -13.983 5.554 0.160 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -13.567 4.714 -1.352 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -15.181 5.436 -1.151 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -15.512 4.531 1.773 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -16.790 4.367 0.545 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -16.236 2.937 1.449 1.00 0.00 H new ATOM 390 N LEU A 26 -15.859 -0.190 -2.555 1.00 0.00 N ATOM 391 CA LEU A 26 -16.281 -0.813 -3.801 1.00 0.00 C ATOM 392 C LEU A 26 -16.831 -2.216 -3.595 1.00 0.00 C ATOM 393 O LEU A 26 -17.565 -2.739 -4.442 1.00 0.00 O ATOM 394 CB LEU A 26 -15.091 -0.816 -4.767 1.00 0.00 C ATOM 395 CG LEU A 26 -15.264 -1.478 -6.127 1.00 0.00 C ATOM 396 CD1 LEU A 26 -16.275 -0.735 -6.985 1.00 0.00 C ATOM 397 CD2 LEU A 26 -13.914 -1.599 -6.830 1.00 0.00 C ATOM 0 H LEU A 26 -14.936 -0.479 -2.230 1.00 0.00 H new ATOM 0 HA LEU A 26 -17.103 -0.234 -4.222 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -14.799 0.220 -4.937 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -14.256 -1.304 -4.264 1.00 0.00 H new ATOM 0 HG LEU A 26 -15.659 -2.482 -5.971 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -16.373 -1.236 -7.948 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -17.242 -0.725 -6.482 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -15.937 0.289 -7.141 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -14.051 -2.074 -7.801 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -13.486 -0.606 -6.969 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -13.240 -2.203 -6.222 1.00 0.00 H new ATOM 409 N ALA A 27 -16.499 -2.797 -2.498 1.00 0.00 N ATOM 410 CA ALA A 27 -16.900 -4.158 -2.229 1.00 0.00 C ATOM 411 C ALA A 27 -17.889 -4.244 -1.065 1.00 0.00 C ATOM 412 O ALA A 27 -19.099 -4.099 -1.310 1.00 0.00 O ATOM 413 CB ALA A 27 -15.679 -5.028 -1.994 1.00 0.00 C ATOM 414 OXT ALA A 27 -17.464 -4.481 0.071 1.00 0.00 O ATOM 0 H ALA A 27 -15.948 -2.360 -1.759 1.00 0.00 H new ATOM 0 HA ALA A 27 -17.425 -4.535 -3.107 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -15.995 -6.052 -1.792 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -15.045 -5.012 -2.880 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -15.119 -4.646 -1.140 1.00 0.00 H new TER 420 ALA A 27