USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 310 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= -0.738 K(o=-0.74,f=-1.3) USER MOD Single : A 16 LYS NZ :NH3+ -135:sc= 0 (180deg=-0.0738) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 68:sc= 1.32 USER MOD Single : A 36 THR OG1 : rot -8:sc= 0.261 USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -136:sc= -0.415 (180deg=-2.39!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.373 2.728 -15.364 1.00 62.11 N ATOM 2 CA GLY A 1 -6.143 2.640 -13.933 1.00 60.00 C ATOM 3 C GLY A 1 -5.855 3.990 -13.308 1.00 21.35 C ATOM 4 O GLY A 1 -6.695 4.890 -13.346 1.00 42.52 O ATOM 0 H1 GLY A 1 -6.565 1.779 -15.744 1.00 62.11 H new ATOM 0 H2 GLY A 1 -7.189 3.346 -15.547 1.00 62.11 H new ATOM 0 H3 GLY A 1 -5.529 3.122 -15.828 1.00 62.11 H new ATOM 0 HA2 GLY A 1 -7.018 2.201 -13.454 1.00 60.00 H new ATOM 0 HA3 GLY A 1 -5.305 1.969 -13.743 1.00 60.00 H new ATOM 8 N SER A 2 -4.668 4.132 -12.729 1.00 45.03 N ATOM 9 CA SER A 2 -4.274 5.381 -12.088 1.00 23.24 C ATOM 10 C SER A 2 -2.827 5.731 -12.421 1.00 75.34 C ATOM 11 O SER A 2 -2.050 6.106 -11.543 1.00 64.43 O ATOM 12 CB SER A 2 -4.449 5.277 -10.571 1.00 3.00 C ATOM 13 OG SER A 2 -5.820 5.303 -10.213 1.00 45.12 O ATOM 0 H SER A 2 -3.962 3.397 -12.690 1.00 45.03 H new ATOM 0 HA SER A 2 -4.918 6.174 -12.468 1.00 23.24 H new ATOM 0 HB2 SER A 2 -3.993 4.354 -10.212 1.00 3.00 H new ATOM 0 HB3 SER A 2 -3.927 6.101 -10.084 1.00 3.00 H new ATOM 0 HG SER A 2 -5.905 5.233 -9.239 1.00 45.12 H new ATOM 18 N GLN A 3 -2.473 5.604 -13.696 1.00 1.32 N ATOM 19 CA GLN A 3 -1.119 5.905 -14.146 1.00 3.41 C ATOM 20 C GLN A 3 -1.036 7.319 -14.713 1.00 1.33 C ATOM 21 O GLN A 3 -0.506 7.532 -15.804 1.00 23.15 O ATOM 22 CB GLN A 3 -0.672 4.893 -15.202 1.00 20.23 C ATOM 23 CG GLN A 3 0.837 4.797 -15.353 1.00 21.32 C ATOM 24 CD GLN A 3 1.265 3.620 -16.206 1.00 40.12 C ATOM 25 OE1 GLN A 3 1.929 2.700 -15.727 1.00 41.50 O ATOM 26 NE2 GLN A 3 0.885 3.642 -17.478 1.00 45.14 N ATOM 0 H GLN A 3 -3.104 5.295 -14.435 1.00 1.32 H new ATOM 0 HA GLN A 3 -0.454 5.838 -13.285 1.00 3.41 H new ATOM 0 HB2 GLN A 3 -1.066 3.911 -14.941 1.00 20.23 H new ATOM 0 HB3 GLN A 3 -1.108 5.167 -16.163 1.00 20.23 H new ATOM 0 HG2 GLN A 3 1.213 5.718 -15.797 1.00 21.32 H new ATOM 0 HG3 GLN A 3 1.292 4.710 -14.366 1.00 21.32 H new ATOM 0 HE21 GLN A 3 0.335 4.425 -17.833 1.00 45.14 H new ATOM 0 HE22 GLN A 3 1.143 2.876 -18.101 1.00 45.14 H new ATOM 33 N LYS A 4 -1.563 8.283 -13.965 1.00 72.23 N ATOM 34 CA LYS A 4 -1.548 9.677 -14.392 1.00 32.12 C ATOM 35 C LYS A 4 -0.562 10.491 -13.561 1.00 63.44 C ATOM 36 O LYS A 4 0.026 11.457 -14.046 1.00 4.04 O ATOM 37 CB LYS A 4 -2.950 10.282 -14.276 1.00 21.11 C ATOM 38 CG LYS A 4 -3.854 9.952 -15.451 1.00 44.43 C ATOM 39 CD LYS A 4 -3.725 10.982 -16.561 1.00 74.44 C ATOM 40 CE LYS A 4 -2.576 10.648 -17.500 1.00 42.25 C ATOM 41 NZ LYS A 4 -2.824 11.147 -18.880 1.00 34.13 N ATOM 0 H LYS A 4 -2.006 8.124 -13.060 1.00 72.23 H new ATOM 0 HA LYS A 4 -1.230 9.708 -15.434 1.00 32.12 H new ATOM 0 HB2 LYS A 4 -3.416 9.924 -13.358 1.00 21.11 H new ATOM 0 HB3 LYS A 4 -2.863 11.365 -14.188 1.00 21.11 H new ATOM 0 HG2 LYS A 4 -3.602 8.965 -15.839 1.00 44.43 H new ATOM 0 HG3 LYS A 4 -4.889 9.908 -15.113 1.00 44.43 H new ATOM 0 HD2 LYS A 4 -4.656 11.028 -17.126 1.00 74.44 H new ATOM 0 HD3 LYS A 4 -3.566 11.969 -16.126 1.00 74.44 H new ATOM 0 HE2 LYS A 4 -1.654 11.085 -17.116 1.00 42.25 H new ATOM 0 HE3 LYS A 4 -2.430 9.568 -17.525 1.00 42.25 H new ATOM 0 HZ1 LYS A 4 -2.018 10.899 -19.489 1.00 34.13 H new ATOM 0 HZ2 LYS A 4 -3.690 10.710 -19.257 1.00 34.13 H new ATOM 0 HZ3 LYS A 4 -2.938 12.181 -18.860 1.00 34.13 H new ATOM 51 N LEU A 5 -0.384 10.091 -12.306 1.00 24.21 N ATOM 52 CA LEU A 5 0.534 10.783 -11.407 1.00 62.34 C ATOM 53 C LEU A 5 1.967 10.305 -11.617 1.00 71.31 C ATOM 54 O LEU A 5 2.916 11.077 -11.487 1.00 3.34 O ATOM 55 CB LEU A 5 0.118 10.559 -9.951 1.00 44.44 C ATOM 56 CG LEU A 5 0.666 11.562 -8.936 1.00 62.51 C ATOM 57 CD1 LEU A 5 0.066 12.939 -9.168 1.00 13.43 C ATOM 58 CD2 LEU A 5 0.385 11.090 -7.516 1.00 2.22 C ATOM 0 H LEU A 5 -0.862 9.293 -11.889 1.00 24.21 H new ATOM 0 HA LEU A 5 0.490 11.849 -11.632 1.00 62.34 H new ATOM 0 HB2 LEU A 5 -0.971 10.577 -9.898 1.00 44.44 H new ATOM 0 HB3 LEU A 5 0.436 9.560 -9.653 1.00 44.44 H new ATOM 0 HG LEU A 5 1.746 11.631 -9.070 1.00 62.51 H new ATOM 0 HD11 LEU A 5 0.468 13.639 -8.436 1.00 13.43 H new ATOM 0 HD12 LEU A 5 0.316 13.281 -10.172 1.00 13.43 H new ATOM 0 HD13 LEU A 5 -1.018 12.886 -9.062 1.00 13.43 H new ATOM 0 HD21 LEU A 5 0.782 11.816 -6.806 1.00 2.22 H new ATOM 0 HD22 LEU A 5 -0.691 10.992 -7.371 1.00 2.22 H new ATOM 0 HD23 LEU A 5 0.863 10.124 -7.352 1.00 2.22 H new ATOM 69 N VAL A 6 2.116 9.025 -11.946 1.00 73.15 N ATOM 70 CA VAL A 6 3.433 8.444 -12.179 1.00 53.23 C ATOM 71 C VAL A 6 4.198 9.225 -13.241 1.00 70.10 C ATOM 72 O VAL A 6 5.345 9.622 -13.030 1.00 63.55 O ATOM 73 CB VAL A 6 3.326 6.971 -12.618 1.00 44.41 C ATOM 74 CG1 VAL A 6 4.711 6.363 -12.785 1.00 74.21 C ATOM 75 CG2 VAL A 6 2.503 6.176 -11.617 1.00 64.44 C ATOM 0 H VAL A 6 1.341 8.371 -12.057 1.00 73.15 H new ATOM 0 HA VAL A 6 3.974 8.496 -11.234 1.00 53.23 H new ATOM 0 HB VAL A 6 2.819 6.932 -13.582 1.00 44.41 H new ATOM 0 HG11 VAL A 6 4.617 5.322 -13.095 1.00 74.21 H new ATOM 0 HG12 VAL A 6 5.263 6.919 -13.543 1.00 74.21 H new ATOM 0 HG13 VAL A 6 5.246 6.412 -11.837 1.00 74.21 H new ATOM 0 HG21 VAL A 6 2.438 5.138 -11.943 1.00 64.44 H new ATOM 0 HG22 VAL A 6 2.980 6.220 -10.638 1.00 64.44 H new ATOM 0 HG23 VAL A 6 1.501 6.600 -11.552 1.00 64.44 H new ATOM 85 N PHE A 7 3.557 9.444 -14.384 1.00 12.13 N ATOM 86 CA PHE A 7 4.178 10.178 -15.480 1.00 13.24 C ATOM 87 C PHE A 7 4.717 11.522 -14.999 1.00 34.24 C ATOM 88 O PHE A 7 5.911 11.800 -15.106 1.00 42.05 O ATOM 89 CB PHE A 7 3.169 10.396 -16.612 1.00 44.14 C ATOM 90 CG PHE A 7 3.079 9.238 -17.564 1.00 50.21 C ATOM 91 CD1 PHE A 7 2.877 7.950 -17.093 1.00 1.42 C ATOM 92 CD2 PHE A 7 3.197 9.437 -18.930 1.00 43.25 C ATOM 93 CE1 PHE A 7 2.793 6.883 -17.967 1.00 13.12 C ATOM 94 CE2 PHE A 7 3.113 8.373 -19.809 1.00 44.55 C ATOM 95 CZ PHE A 7 2.912 7.095 -19.327 1.00 72.13 C ATOM 0 H PHE A 7 2.608 9.124 -14.575 1.00 12.13 H new ATOM 0 HA PHE A 7 5.012 9.585 -15.854 1.00 13.24 H new ATOM 0 HB2 PHE A 7 2.185 10.579 -16.181 1.00 44.14 H new ATOM 0 HB3 PHE A 7 3.446 11.292 -17.167 1.00 44.14 H new ATOM 0 HD1 PHE A 7 2.784 7.778 -16.031 1.00 1.42 H new ATOM 0 HD2 PHE A 7 3.356 10.434 -19.313 1.00 43.25 H new ATOM 0 HE1 PHE A 7 2.634 5.884 -17.587 1.00 13.12 H new ATOM 0 HE2 PHE A 7 3.205 8.542 -20.872 1.00 44.55 H new ATOM 0 HZ PHE A 7 2.848 6.262 -20.012 1.00 72.13 H new ATOM 104 N PHE A 8 3.826 12.354 -14.469 1.00 11.32 N ATOM 105 CA PHE A 8 4.211 13.670 -13.973 1.00 21.55 C ATOM 106 C PHE A 8 5.320 13.556 -12.931 1.00 31.23 C ATOM 107 O PHE A 8 6.190 14.420 -12.838 1.00 12.43 O ATOM 108 CB PHE A 8 3.000 14.385 -13.367 1.00 74.24 C ATOM 109 CG PHE A 8 3.263 15.822 -13.020 1.00 61.33 C ATOM 110 CD1 PHE A 8 3.769 16.695 -13.969 1.00 4.53 C ATOM 111 CD2 PHE A 8 3.004 16.299 -11.746 1.00 22.55 C ATOM 112 CE1 PHE A 8 4.013 18.018 -13.651 1.00 22.11 C ATOM 113 CE2 PHE A 8 3.246 17.621 -11.422 1.00 12.11 C ATOM 114 CZ PHE A 8 3.750 18.482 -12.377 1.00 74.51 C ATOM 0 H PHE A 8 2.833 12.140 -14.372 1.00 11.32 H new ATOM 0 HA PHE A 8 4.585 14.252 -14.815 1.00 21.55 H new ATOM 0 HB2 PHE A 8 2.170 14.336 -14.071 1.00 74.24 H new ATOM 0 HB3 PHE A 8 2.687 13.854 -12.468 1.00 74.24 H new ATOM 0 HD1 PHE A 8 3.975 16.338 -14.967 1.00 4.53 H new ATOM 0 HD2 PHE A 8 2.608 15.630 -10.996 1.00 22.55 H new ATOM 0 HE1 PHE A 8 4.409 18.689 -14.399 1.00 22.11 H new ATOM 0 HE2 PHE A 8 3.041 17.980 -10.424 1.00 12.11 H new ATOM 0 HZ PHE A 8 3.938 19.516 -12.128 1.00 74.51 H new ATOM 123 N ALA A 9 5.281 12.482 -12.150 1.00 65.33 N ATOM 124 CA ALA A 9 6.283 12.252 -11.116 1.00 2.12 C ATOM 125 C ALA A 9 7.651 11.973 -11.730 1.00 31.13 C ATOM 126 O ALA A 9 8.677 12.386 -11.191 1.00 54.44 O ATOM 127 CB ALA A 9 5.860 11.100 -10.217 1.00 71.02 C ATOM 0 H ALA A 9 4.566 11.757 -12.213 1.00 65.33 H new ATOM 0 HA ALA A 9 6.362 13.157 -10.514 1.00 2.12 H new ATOM 0 HB1 ALA A 9 6.618 10.940 -9.450 1.00 71.02 H new ATOM 0 HB2 ALA A 9 4.908 11.339 -9.743 1.00 71.02 H new ATOM 0 HB3 ALA A 9 5.751 10.194 -10.813 1.00 71.02 H new ATOM 133 N GLU A 10 7.656 11.270 -12.857 1.00 72.34 N ATOM 134 CA GLU A 10 8.898 10.935 -13.543 1.00 65.32 C ATOM 135 C GLU A 10 9.402 12.117 -14.365 1.00 61.41 C ATOM 136 O GLU A 10 10.602 12.251 -14.609 1.00 14.23 O ATOM 137 CB GLU A 10 8.695 9.718 -14.449 1.00 4.53 C ATOM 138 CG GLU A 10 8.415 8.433 -13.688 1.00 51.43 C ATOM 139 CD GLU A 10 9.368 8.222 -12.527 1.00 61.01 C ATOM 140 OE1 GLU A 10 10.563 7.963 -12.779 1.00 12.32 O ATOM 141 OE2 GLU A 10 8.917 8.317 -11.366 1.00 71.41 O ATOM 0 H GLU A 10 6.814 10.921 -13.315 1.00 72.34 H new ATOM 0 HA GLU A 10 9.646 10.695 -12.788 1.00 65.32 H new ATOM 0 HB2 GLU A 10 7.866 9.916 -15.129 1.00 4.53 H new ATOM 0 HB3 GLU A 10 9.585 9.580 -15.063 1.00 4.53 H new ATOM 0 HG2 GLU A 10 7.391 8.453 -13.314 1.00 51.43 H new ATOM 0 HG3 GLU A 10 8.488 7.587 -14.372 1.00 51.43 H new ATOM 146 N ASP A 11 8.477 12.971 -14.790 1.00 45.42 N ATOM 147 CA ASP A 11 8.827 14.142 -15.586 1.00 22.14 C ATOM 148 C ASP A 11 9.472 15.217 -14.715 1.00 54.14 C ATOM 149 O ASP A 11 10.514 15.771 -15.067 1.00 43.34 O ATOM 150 CB ASP A 11 7.583 14.707 -16.274 1.00 41.04 C ATOM 151 CG ASP A 11 7.324 14.059 -17.621 1.00 11.33 C ATOM 152 OD1 ASP A 11 8.047 14.385 -18.584 1.00 42.23 O ATOM 153 OD2 ASP A 11 6.395 13.228 -17.711 1.00 40.03 O ATOM 0 H ASP A 11 7.480 12.875 -14.597 1.00 45.42 H new ATOM 0 HA ASP A 11 9.546 13.834 -16.345 1.00 22.14 H new ATOM 0 HB2 ASP A 11 6.716 14.559 -15.630 1.00 41.04 H new ATOM 0 HB3 ASP A 11 7.702 15.782 -16.408 1.00 41.04 H new ATOM 157 N VAL A 12 8.847 15.506 -13.579 1.00 13.43 N ATOM 158 CA VAL A 12 9.360 16.515 -12.659 1.00 55.45 C ATOM 159 C VAL A 12 10.757 16.150 -12.169 1.00 21.34 C ATOM 160 O VAL A 12 11.605 17.019 -11.976 1.00 41.35 O ATOM 161 CB VAL A 12 8.430 16.690 -11.444 1.00 3.51 C ATOM 162 CG1 VAL A 12 7.092 17.272 -11.875 1.00 73.12 C ATOM 163 CG2 VAL A 12 8.237 15.364 -10.725 1.00 11.23 C ATOM 0 H VAL A 12 7.984 15.056 -13.273 1.00 13.43 H new ATOM 0 HA VAL A 12 9.405 17.454 -13.210 1.00 55.45 H new ATOM 0 HB VAL A 12 8.896 17.389 -10.749 1.00 3.51 H new ATOM 0 HG11 VAL A 12 6.448 17.388 -11.003 1.00 73.12 H new ATOM 0 HG12 VAL A 12 7.251 18.244 -12.341 1.00 73.12 H new ATOM 0 HG13 VAL A 12 6.617 16.601 -12.590 1.00 73.12 H new ATOM 0 HG21 VAL A 12 7.577 15.507 -9.869 1.00 11.23 H new ATOM 0 HG22 VAL A 12 7.793 14.641 -11.409 1.00 11.23 H new ATOM 0 HG23 VAL A 12 9.202 14.993 -10.381 1.00 11.23 H new ATOM 173 N GLY A 13 10.988 14.856 -11.967 1.00 55.14 N ATOM 174 CA GLY A 13 12.284 14.398 -11.501 1.00 31.24 C ATOM 175 C GLY A 13 12.341 14.262 -9.992 1.00 52.12 C ATOM 176 O GLY A 13 13.350 14.596 -9.370 1.00 3.41 O ATOM 0 H GLY A 13 10.301 14.117 -12.118 1.00 55.14 H new ATOM 0 HA2 GLY A 13 12.512 13.435 -11.959 1.00 31.24 H new ATOM 0 HA3 GLY A 13 13.053 15.097 -11.829 1.00 31.24 H new ATOM 180 N SER A 14 11.257 13.772 -9.401 1.00 21.11 N ATOM 181 CA SER A 14 11.186 13.598 -7.955 1.00 61.00 C ATOM 182 C SER A 14 11.061 12.121 -7.591 1.00 11.34 C ATOM 183 O SER A 14 11.462 11.703 -6.506 1.00 31.12 O ATOM 184 CB SER A 14 10.001 14.379 -7.384 1.00 25.40 C ATOM 185 OG SER A 14 10.205 14.686 -6.016 1.00 32.24 O ATOM 0 H SER A 14 10.415 13.488 -9.901 1.00 21.11 H new ATOM 0 HA SER A 14 12.109 13.984 -7.521 1.00 61.00 H new ATOM 0 HB2 SER A 14 9.862 15.300 -7.950 1.00 25.40 H new ATOM 0 HB3 SER A 14 9.088 13.795 -7.497 1.00 25.40 H new ATOM 0 HG SER A 14 9.435 15.187 -5.675 1.00 32.24 H new ATOM 190 N ASN A 15 10.500 11.338 -8.506 1.00 12.23 N ATOM 191 CA ASN A 15 10.320 9.909 -8.282 1.00 53.35 C ATOM 192 C ASN A 15 9.383 9.656 -7.106 1.00 63.32 C ATOM 193 O ASN A 15 9.463 8.620 -6.445 1.00 41.33 O ATOM 194 CB ASN A 15 11.671 9.237 -8.027 1.00 43.30 C ATOM 195 CG ASN A 15 11.598 7.727 -8.142 1.00 15.35 C ATOM 196 OD1 ASN A 15 11.300 7.189 -9.209 1.00 34.13 O ATOM 197 ND2 ASN A 15 11.869 7.035 -7.041 1.00 1.41 N ATOM 0 H ASN A 15 10.162 11.669 -9.410 1.00 12.23 H new ATOM 0 HA ASN A 15 9.872 9.480 -9.178 1.00 53.35 H new ATOM 0 HB2 ASN A 15 12.403 9.618 -8.739 1.00 43.30 H new ATOM 0 HB3 ASN A 15 12.025 9.506 -7.032 1.00 43.30 H new ATOM 0 HD21 ASN A 15 11.835 6.016 -7.058 1.00 1.41 H new ATOM 0 HD22 ASN A 15 12.111 7.523 -6.179 1.00 1.41 H new ATOM 203 N LYS A 16 8.494 10.610 -6.849 1.00 63.34 N ATOM 204 CA LYS A 16 7.540 10.491 -5.753 1.00 12.11 C ATOM 205 C LYS A 16 6.537 9.373 -6.023 1.00 23.23 C ATOM 206 O LYS A 16 6.346 8.484 -5.194 1.00 3.21 O ATOM 207 CB LYS A 16 6.800 11.815 -5.548 1.00 54.42 C ATOM 208 CG LYS A 16 6.354 12.048 -4.115 1.00 22.11 C ATOM 209 CD LYS A 16 5.457 13.269 -4.001 1.00 11.11 C ATOM 210 CE LYS A 16 4.053 12.977 -4.508 1.00 14.04 C ATOM 211 NZ LYS A 16 3.281 12.137 -3.551 1.00 70.23 N ATOM 0 H LYS A 16 8.415 11.474 -7.385 1.00 63.34 H new ATOM 0 HA LYS A 16 8.095 10.247 -4.847 1.00 12.11 H new ATOM 0 HB2 LYS A 16 7.449 12.635 -5.856 1.00 54.42 H new ATOM 0 HB3 LYS A 16 5.927 11.838 -6.200 1.00 54.42 H new ATOM 0 HG2 LYS A 16 5.821 11.169 -3.751 1.00 22.11 H new ATOM 0 HG3 LYS A 16 7.229 12.177 -3.477 1.00 22.11 H new ATOM 0 HD2 LYS A 16 5.410 13.592 -2.961 1.00 11.11 H new ATOM 0 HD3 LYS A 16 5.887 14.093 -4.571 1.00 11.11 H new ATOM 0 HE2 LYS A 16 3.525 13.916 -4.675 1.00 14.04 H new ATOM 0 HE3 LYS A 16 4.113 12.469 -5.471 1.00 14.04 H new ATOM 0 HZ1 LYS A 16 2.788 11.382 -4.070 1.00 70.23 H new ATOM 0 HZ2 LYS A 16 3.931 11.713 -2.858 1.00 70.23 H new ATOM 0 HZ3 LYS A 16 2.584 12.728 -3.055 1.00 70.23 H new ATOM 221 N GLY A 17 5.900 9.425 -7.189 1.00 61.30 N ATOM 222 CA GLY A 17 4.927 8.409 -7.547 1.00 34.05 C ATOM 223 C GLY A 17 5.491 7.006 -7.453 1.00 13.11 C ATOM 224 O GLY A 17 4.765 6.056 -7.161 1.00 12.33 O ATOM 0 H GLY A 17 6.040 10.151 -7.891 1.00 61.30 H new ATOM 0 HA2 GLY A 17 4.061 8.493 -6.891 1.00 34.05 H new ATOM 0 HA3 GLY A 17 4.576 8.589 -8.563 1.00 34.05 H new ATOM 228 N ALA A 18 6.789 6.874 -7.703 1.00 23.02 N ATOM 229 CA ALA A 18 7.451 5.576 -7.645 1.00 32.11 C ATOM 230 C ALA A 18 7.209 4.897 -6.301 1.00 74.04 C ATOM 231 O ALA A 18 6.819 3.730 -6.247 1.00 32.54 O ATOM 232 CB ALA A 18 8.943 5.732 -7.899 1.00 31.42 C ATOM 0 H ALA A 18 7.404 7.650 -7.948 1.00 23.02 H new ATOM 0 HA ALA A 18 7.026 4.944 -8.424 1.00 32.11 H new ATOM 0 HB1 ALA A 18 9.424 4.755 -7.853 1.00 31.42 H new ATOM 0 HB2 ALA A 18 9.101 6.168 -8.886 1.00 31.42 H new ATOM 0 HB3 ALA A 18 9.375 6.385 -7.141 1.00 31.42 H new ATOM 238 N ILE A 19 7.444 5.633 -5.220 1.00 51.13 N ATOM 239 CA ILE A 19 7.251 5.100 -3.878 1.00 33.32 C ATOM 240 C ILE A 19 5.862 4.489 -3.723 1.00 43.12 C ATOM 241 O ILE A 19 5.725 3.330 -3.329 1.00 31.42 O ATOM 242 CB ILE A 19 7.441 6.191 -2.807 1.00 23.31 C ATOM 243 CG1 ILE A 19 8.839 6.805 -2.916 1.00 72.41 C ATOM 244 CG2 ILE A 19 7.217 5.614 -1.417 1.00 54.13 C ATOM 245 CD1 ILE A 19 8.838 8.317 -2.887 1.00 52.34 C ATOM 0 H ILE A 19 7.768 6.600 -5.248 1.00 51.13 H new ATOM 0 HA ILE A 19 8.004 4.325 -3.735 1.00 33.32 H new ATOM 0 HB ILE A 19 6.705 6.977 -2.976 1.00 23.31 H new ATOM 0 HG12 ILE A 19 9.455 6.434 -2.097 1.00 72.41 H new ATOM 0 HG13 ILE A 19 9.304 6.468 -3.842 1.00 72.41 H new ATOM 0 HG21 ILE A 19 7.355 6.397 -0.671 1.00 54.13 H new ATOM 0 HG22 ILE A 19 6.203 5.220 -1.346 1.00 54.13 H new ATOM 0 HG23 ILE A 19 7.932 4.811 -1.237 1.00 54.13 H new ATOM 0 HD11 ILE A 19 9.861 8.683 -2.968 1.00 52.34 H new ATOM 0 HD12 ILE A 19 8.249 8.697 -3.722 1.00 52.34 H new ATOM 0 HD13 ILE A 19 8.402 8.663 -1.949 1.00 52.34 H new ATOM 256 N ILE A 20 4.838 5.274 -4.038 1.00 21.43 N ATOM 257 CA ILE A 20 3.461 4.808 -3.936 1.00 73.42 C ATOM 258 C ILE A 20 3.256 3.520 -4.728 1.00 4.13 C ATOM 259 O ILE A 20 2.764 2.525 -4.198 1.00 13.31 O ATOM 260 CB ILE A 20 2.468 5.872 -4.442 1.00 60.34 C ATOM 261 CG1 ILE A 20 2.623 7.166 -3.642 1.00 23.24 C ATOM 262 CG2 ILE A 20 1.042 5.352 -4.348 1.00 31.53 C ATOM 263 CD1 ILE A 20 3.308 8.273 -4.412 1.00 3.55 C ATOM 0 H ILE A 20 4.936 6.235 -4.366 1.00 21.43 H new ATOM 0 HA ILE A 20 3.270 4.617 -2.880 1.00 73.42 H new ATOM 0 HB ILE A 20 2.688 6.085 -5.488 1.00 60.34 H new ATOM 0 HG12 ILE A 20 1.638 7.509 -3.327 1.00 23.24 H new ATOM 0 HG13 ILE A 20 3.193 6.958 -2.736 1.00 23.24 H new ATOM 0 HG21 ILE A 20 0.352 6.115 -4.709 1.00 31.53 H new ATOM 0 HG22 ILE A 20 0.941 4.454 -4.957 1.00 31.53 H new ATOM 0 HG23 ILE A 20 0.809 5.114 -3.310 1.00 31.53 H new ATOM 0 HD11 ILE A 20 3.384 9.160 -3.784 1.00 3.55 H new ATOM 0 HD12 ILE A 20 4.307 7.949 -4.704 1.00 3.55 H new ATOM 0 HD13 ILE A 20 2.728 8.509 -5.304 1.00 3.55 H new ATOM 274 N GLY A 21 3.638 3.548 -6.001 1.00 13.32 N ATOM 275 CA GLY A 21 3.491 2.377 -6.846 1.00 33.53 C ATOM 276 C GLY A 21 4.248 1.178 -6.311 1.00 54.35 C ATOM 277 O GLY A 21 3.789 0.040 -6.428 1.00 15.44 O ATOM 0 H GLY A 21 4.047 4.361 -6.462 1.00 13.32 H new ATOM 0 HA2 GLY A 21 2.434 2.126 -6.933 1.00 33.53 H new ATOM 0 HA3 GLY A 21 3.847 2.610 -7.849 1.00 33.53 H new ATOM 281 N LEU A 22 5.413 1.430 -5.725 1.00 32.41 N ATOM 282 CA LEU A 22 6.238 0.360 -5.172 1.00 2.24 C ATOM 283 C LEU A 22 5.517 -0.348 -4.030 1.00 34.23 C ATOM 284 O LEU A 22 5.365 -1.569 -4.042 1.00 63.02 O ATOM 285 CB LEU A 22 7.572 0.923 -4.677 1.00 3.45 C ATOM 286 CG LEU A 22 8.808 0.068 -4.961 1.00 32.13 C ATOM 287 CD1 LEU A 22 8.656 -1.312 -4.339 1.00 13.34 C ATOM 288 CD2 LEU A 22 9.046 -0.044 -6.459 1.00 12.52 C ATOM 0 H LEU A 22 5.808 2.365 -5.620 1.00 32.41 H new ATOM 0 HA LEU A 22 6.427 -0.366 -5.963 1.00 2.24 H new ATOM 0 HB2 LEU A 22 7.721 1.903 -5.131 1.00 3.45 H new ATOM 0 HB3 LEU A 22 7.501 1.078 -3.600 1.00 3.45 H new ATOM 0 HG LEU A 22 9.674 0.554 -4.511 1.00 32.13 H new ATOM 0 HD11 LEU A 22 9.545 -1.907 -4.551 1.00 13.34 H new ATOM 0 HD12 LEU A 22 8.534 -1.214 -3.260 1.00 13.34 H new ATOM 0 HD13 LEU A 22 7.780 -1.806 -4.759 1.00 13.34 H new ATOM 0 HD21 LEU A 22 9.929 -0.656 -6.642 1.00 12.52 H new ATOM 0 HD22 LEU A 22 8.180 -0.507 -6.931 1.00 12.52 H new ATOM 0 HD23 LEU A 22 9.200 0.950 -6.878 1.00 12.52 H new ATOM 299 N MET A 23 5.073 0.427 -3.045 1.00 41.13 N ATOM 300 CA MET A 23 4.364 -0.127 -1.897 1.00 41.33 C ATOM 301 C MET A 23 3.015 -0.701 -2.317 1.00 32.13 C ATOM 302 O MET A 23 2.708 -1.860 -2.037 1.00 60.40 O ATOM 303 CB MET A 23 4.164 0.948 -0.827 1.00 40.23 C ATOM 304 CG MET A 23 5.454 1.370 -0.141 1.00 55.41 C ATOM 305 SD MET A 23 5.992 0.190 1.111 1.00 4.40 S ATOM 306 CE MET A 23 5.684 1.123 2.609 1.00 74.44 C ATOM 0 H MET A 23 5.192 1.440 -3.019 1.00 41.13 H new ATOM 0 HA MET A 23 4.969 -0.934 -1.482 1.00 41.33 H new ATOM 0 HB2 MET A 23 3.702 1.823 -1.285 1.00 40.23 H new ATOM 0 HB3 MET A 23 3.467 0.576 -0.076 1.00 40.23 H new ATOM 0 HG2 MET A 23 6.239 1.483 -0.889 1.00 55.41 H new ATOM 0 HG3 MET A 23 5.312 2.346 0.322 1.00 55.41 H new ATOM 0 HE1 MET A 23 5.968 0.525 3.475 1.00 74.44 H new ATOM 0 HE2 MET A 23 6.272 2.041 2.593 1.00 74.44 H new ATOM 0 HE3 MET A 23 4.625 1.372 2.671 1.00 74.44 H new ATOM 314 N VAL A 24 2.211 0.117 -2.988 1.00 51.53 N ATOM 315 CA VAL A 24 0.895 -0.309 -3.448 1.00 24.21 C ATOM 316 C VAL A 24 0.996 -1.546 -4.333 1.00 71.22 C ATOM 317 O VAL A 24 0.103 -2.392 -4.340 1.00 24.12 O ATOM 318 CB VAL A 24 0.182 0.811 -4.228 1.00 62.21 C ATOM 319 CG1 VAL A 24 -1.172 0.333 -4.730 1.00 14.32 C ATOM 320 CG2 VAL A 24 0.031 2.052 -3.360 1.00 61.25 C ATOM 0 H VAL A 24 2.449 1.080 -3.225 1.00 51.53 H new ATOM 0 HA VAL A 24 0.312 -0.549 -2.559 1.00 24.21 H new ATOM 0 HB VAL A 24 0.791 1.073 -5.093 1.00 62.21 H new ATOM 0 HG11 VAL A 24 -1.661 1.138 -5.279 1.00 14.32 H new ATOM 0 HG12 VAL A 24 -1.034 -0.524 -5.389 1.00 14.32 H new ATOM 0 HG13 VAL A 24 -1.792 0.042 -3.882 1.00 14.32 H new ATOM 0 HG21 VAL A 24 -0.475 2.833 -3.927 1.00 61.25 H new ATOM 0 HG22 VAL A 24 -0.557 1.808 -2.475 1.00 61.25 H new ATOM 0 HG23 VAL A 24 1.016 2.405 -3.055 1.00 61.25 H new ATOM 330 N GLY A 25 2.091 -1.644 -5.081 1.00 65.31 N ATOM 331 CA GLY A 25 2.290 -2.782 -5.959 1.00 15.15 C ATOM 332 C GLY A 25 2.605 -4.055 -5.200 1.00 20.45 C ATOM 333 O GLY A 25 2.034 -5.109 -5.477 1.00 62.24 O ATOM 0 H GLY A 25 2.844 -0.956 -5.094 1.00 65.31 H new ATOM 0 HA2 GLY A 25 1.393 -2.934 -6.560 1.00 15.15 H new ATOM 0 HA3 GLY A 25 3.104 -2.565 -6.651 1.00 15.15 H new ATOM 337 N GLY A 26 3.517 -3.957 -4.237 1.00 40.13 N ATOM 338 CA GLY A 26 3.893 -5.117 -3.451 1.00 73.10 C ATOM 339 C GLY A 26 2.737 -5.665 -2.638 1.00 60.41 C ATOM 340 O GLY A 26 2.560 -6.880 -2.536 1.00 41.21 O ATOM 0 H GLY A 26 4.002 -3.095 -3.988 1.00 40.13 H new ATOM 0 HA2 GLY A 26 4.268 -5.896 -4.115 1.00 73.10 H new ATOM 0 HA3 GLY A 26 4.710 -4.849 -2.781 1.00 73.10 H new ATOM 344 N VAL A 27 1.949 -4.769 -2.055 1.00 30.52 N ATOM 345 CA VAL A 27 0.804 -5.169 -1.245 1.00 72.41 C ATOM 346 C VAL A 27 -0.295 -5.776 -2.110 1.00 30.44 C ATOM 347 O VAL A 27 -0.753 -6.892 -1.860 1.00 4.43 O ATOM 348 CB VAL A 27 0.225 -3.976 -0.461 1.00 44.13 C ATOM 349 CG1 VAL A 27 -0.824 -4.448 0.533 1.00 1.13 C ATOM 350 CG2 VAL A 27 1.337 -3.215 0.246 1.00 32.15 C ATOM 0 H VAL A 27 2.082 -3.760 -2.128 1.00 30.52 H new ATOM 0 HA VAL A 27 1.163 -5.918 -0.539 1.00 72.41 H new ATOM 0 HB VAL A 27 -0.257 -3.299 -1.166 1.00 44.13 H new ATOM 0 HG11 VAL A 27 -1.221 -3.591 1.077 1.00 1.13 H new ATOM 0 HG12 VAL A 27 -1.633 -4.946 -0.001 1.00 1.13 H new ATOM 0 HG13 VAL A 27 -0.370 -5.146 1.237 1.00 1.13 H new ATOM 0 HG21 VAL A 27 0.911 -2.375 0.795 1.00 32.15 H new ATOM 0 HG22 VAL A 27 1.849 -3.881 0.941 1.00 32.15 H new ATOM 0 HG23 VAL A 27 2.049 -2.843 -0.491 1.00 32.15 H new ATOM 360 N VAL A 28 -0.717 -5.034 -3.128 1.00 32.11 N ATOM 361 CA VAL A 28 -1.762 -5.499 -4.033 1.00 22.40 C ATOM 362 C VAL A 28 -1.391 -6.838 -4.659 1.00 62.23 C ATOM 363 O VAL A 28 -2.168 -7.793 -4.612 1.00 22.50 O ATOM 364 CB VAL A 28 -2.030 -4.478 -5.153 1.00 1.43 C ATOM 365 CG1 VAL A 28 -2.937 -5.077 -6.217 1.00 72.15 C ATOM 366 CG2 VAL A 28 -2.636 -3.205 -4.580 1.00 55.32 C ATOM 0 H VAL A 28 -0.351 -4.107 -3.347 1.00 32.11 H new ATOM 0 HA VAL A 28 -2.667 -5.618 -3.437 1.00 22.40 H new ATOM 0 HB VAL A 28 -1.080 -4.222 -5.622 1.00 1.43 H new ATOM 0 HG11 VAL A 28 -3.115 -4.340 -7.000 1.00 72.15 H new ATOM 0 HG12 VAL A 28 -2.460 -5.957 -6.648 1.00 72.15 H new ATOM 0 HG13 VAL A 28 -3.887 -5.364 -5.766 1.00 72.15 H new ATOM 0 HG21 VAL A 28 -2.819 -2.494 -5.386 1.00 55.32 H new ATOM 0 HG22 VAL A 28 -3.577 -3.441 -4.084 1.00 55.32 H new ATOM 0 HG23 VAL A 28 -1.946 -2.766 -3.859 1.00 55.32 H new ATOM 376 N ILE A 29 -0.200 -6.902 -5.244 1.00 22.12 N ATOM 377 CA ILE A 29 0.275 -8.125 -5.878 1.00 61.24 C ATOM 378 C ILE A 29 0.329 -9.277 -4.879 1.00 5.41 C ATOM 379 O ILE A 29 -0.283 -10.323 -5.089 1.00 63.12 O ATOM 380 CB ILE A 29 1.671 -7.933 -6.498 1.00 43.14 C ATOM 381 CG1 ILE A 29 1.602 -6.949 -7.668 1.00 20.02 C ATOM 382 CG2 ILE A 29 2.236 -9.270 -6.957 1.00 5.35 C ATOM 383 CD1 ILE A 29 2.959 -6.543 -8.197 1.00 60.13 C ATOM 0 H ILE A 29 0.454 -6.121 -5.292 1.00 22.12 H new ATOM 0 HA ILE A 29 -0.435 -8.366 -6.669 1.00 61.24 H new ATOM 0 HB ILE A 29 2.336 -7.521 -5.739 1.00 43.14 H new ATOM 0 HG12 ILE A 29 1.026 -7.398 -8.477 1.00 20.02 H new ATOM 0 HG13 ILE A 29 1.063 -6.056 -7.350 1.00 20.02 H new ATOM 0 HG21 ILE A 29 3.223 -9.117 -7.393 1.00 5.35 H new ATOM 0 HG22 ILE A 29 2.316 -9.943 -6.104 1.00 5.35 H new ATOM 0 HG23 ILE A 29 1.573 -9.708 -7.704 1.00 5.35 H new ATOM 0 HD11 ILE A 29 2.833 -5.845 -9.025 1.00 60.13 H new ATOM 0 HD12 ILE A 29 3.531 -6.064 -7.402 1.00 60.13 H new ATOM 0 HD13 ILE A 29 3.493 -7.427 -8.546 1.00 60.13 H new ATOM 394 N ALA A 30 1.066 -9.075 -3.791 1.00 13.42 N ATOM 395 CA ALA A 30 1.197 -10.095 -2.758 1.00 0.45 C ATOM 396 C ALA A 30 -0.170 -10.568 -2.277 1.00 23.13 C ATOM 397 O ALA A 30 -0.439 -11.768 -2.219 1.00 72.32 O ATOM 398 CB ALA A 30 2.013 -9.561 -1.590 1.00 4.13 C ATOM 0 H ALA A 30 1.581 -8.215 -3.603 1.00 13.42 H new ATOM 0 HA ALA A 30 1.717 -10.950 -3.190 1.00 0.45 H new ATOM 0 HB1 ALA A 30 2.103 -10.333 -0.826 1.00 4.13 H new ATOM 0 HB2 ALA A 30 3.006 -9.278 -1.939 1.00 4.13 H new ATOM 0 HB3 ALA A 30 1.515 -8.688 -1.167 1.00 4.13 H new ATOM 404 N THR A 31 -1.033 -9.617 -1.931 1.00 73.31 N ATOM 405 CA THR A 31 -2.372 -9.937 -1.453 1.00 51.13 C ATOM 406 C THR A 31 -3.097 -10.861 -2.425 1.00 53.11 C ATOM 407 O THR A 31 -3.611 -11.910 -2.035 1.00 31.33 O ATOM 408 CB THR A 31 -3.215 -8.664 -1.248 1.00 51.11 C ATOM 409 OG1 THR A 31 -2.593 -7.817 -0.275 1.00 1.14 O ATOM 410 CG2 THR A 31 -4.625 -9.015 -0.796 1.00 63.14 C ATOM 0 H THR A 31 -0.828 -8.619 -1.973 1.00 73.31 H new ATOM 0 HA THR A 31 -2.252 -10.443 -0.495 1.00 51.13 H new ATOM 0 HB THR A 31 -3.277 -8.138 -2.201 1.00 51.11 H new ATOM 0 HG1 THR A 31 -1.754 -7.463 -0.638 1.00 1.14 H new ATOM 0 HG21 THR A 31 -5.201 -8.100 -0.658 1.00 63.14 H new ATOM 0 HG22 THR A 31 -5.106 -9.636 -1.552 1.00 63.14 H new ATOM 0 HG23 THR A 31 -4.580 -9.561 0.146 1.00 63.14 H new ATOM 418 N VAL A 32 -3.133 -10.467 -3.694 1.00 70.12 N ATOM 419 CA VAL A 32 -3.793 -11.261 -4.723 1.00 62.12 C ATOM 420 C VAL A 32 -3.246 -12.684 -4.754 1.00 13.22 C ATOM 421 O VAL A 32 -4.006 -13.653 -4.734 1.00 40.21 O ATOM 422 CB VAL A 32 -3.624 -10.627 -6.117 1.00 73.53 C ATOM 423 CG1 VAL A 32 -4.300 -11.481 -7.178 1.00 70.40 C ATOM 424 CG2 VAL A 32 -4.178 -9.211 -6.128 1.00 33.13 C ATOM 0 H VAL A 32 -2.712 -9.602 -4.034 1.00 70.12 H new ATOM 0 HA VAL A 32 -4.853 -11.287 -4.471 1.00 62.12 H new ATOM 0 HB VAL A 32 -2.560 -10.578 -6.348 1.00 73.53 H new ATOM 0 HG11 VAL A 32 -4.170 -11.017 -8.156 1.00 70.40 H new ATOM 0 HG12 VAL A 32 -3.852 -12.475 -7.185 1.00 70.40 H new ATOM 0 HG13 VAL A 32 -5.364 -11.564 -6.955 1.00 70.40 H new ATOM 0 HG21 VAL A 32 -4.050 -8.778 -7.120 1.00 33.13 H new ATOM 0 HG22 VAL A 32 -5.238 -9.233 -5.875 1.00 33.13 H new ATOM 0 HG23 VAL A 32 -3.643 -8.605 -5.396 1.00 33.13 H new ATOM 434 N ILE A 33 -1.924 -12.803 -4.804 1.00 43.32 N ATOM 435 CA ILE A 33 -1.275 -14.107 -4.837 1.00 64.05 C ATOM 436 C ILE A 33 -1.633 -14.931 -3.604 1.00 14.43 C ATOM 437 O ILE A 33 -1.949 -16.116 -3.706 1.00 40.14 O ATOM 438 CB ILE A 33 0.257 -13.972 -4.922 1.00 41.44 C ATOM 439 CG1 ILE A 33 0.654 -13.225 -6.197 1.00 53.03 C ATOM 440 CG2 ILE A 33 0.913 -15.345 -4.880 1.00 13.33 C ATOM 441 CD1 ILE A 33 0.300 -13.966 -7.467 1.00 50.35 C ATOM 0 H ILE A 33 -1.281 -12.011 -4.823 1.00 43.32 H new ATOM 0 HA ILE A 33 -1.637 -14.616 -5.730 1.00 64.05 H new ATOM 0 HB ILE A 33 0.605 -13.398 -4.063 1.00 41.44 H new ATOM 0 HG12 ILE A 33 0.164 -12.251 -6.205 1.00 53.03 H new ATOM 0 HG13 ILE A 33 1.728 -13.041 -6.181 1.00 53.03 H new ATOM 0 HG21 ILE A 33 1.996 -15.233 -4.941 1.00 13.33 H new ATOM 0 HG22 ILE A 33 0.652 -15.845 -3.947 1.00 13.33 H new ATOM 0 HG23 ILE A 33 0.562 -15.942 -5.722 1.00 13.33 H new ATOM 0 HD11 ILE A 33 0.611 -13.377 -8.330 1.00 50.35 H new ATOM 0 HD12 ILE A 33 0.811 -14.929 -7.481 1.00 50.35 H new ATOM 0 HD13 ILE A 33 -0.777 -14.127 -7.506 1.00 50.35 H new ATOM 452 N VAL A 34 -1.583 -14.293 -2.439 1.00 31.31 N ATOM 453 CA VAL A 34 -1.905 -14.965 -1.185 1.00 63.12 C ATOM 454 C VAL A 34 -3.337 -15.487 -1.193 1.00 14.52 C ATOM 455 O VAL A 34 -3.591 -16.639 -0.841 1.00 54.05 O ATOM 456 CB VAL A 34 -1.721 -14.023 0.020 1.00 60.32 C ATOM 457 CG1 VAL A 34 -2.106 -14.728 1.311 1.00 64.12 C ATOM 458 CG2 VAL A 34 -0.289 -13.517 0.085 1.00 45.23 C ATOM 0 H VAL A 34 -1.323 -13.312 -2.337 1.00 31.31 H new ATOM 0 HA VAL A 34 -1.216 -15.804 -1.090 1.00 63.12 H new ATOM 0 HB VAL A 34 -2.380 -13.164 -0.107 1.00 60.32 H new ATOM 0 HG11 VAL A 34 -1.970 -14.048 2.152 1.00 64.12 H new ATOM 0 HG12 VAL A 34 -3.150 -15.037 1.260 1.00 64.12 H new ATOM 0 HG13 VAL A 34 -1.474 -15.606 1.449 1.00 64.12 H new ATOM 0 HG21 VAL A 34 -0.176 -12.853 0.942 1.00 45.23 H new ATOM 0 HG22 VAL A 34 0.391 -14.362 0.189 1.00 45.23 H new ATOM 0 HG23 VAL A 34 -0.054 -12.972 -0.829 1.00 45.23 H new ATOM 468 N ILE A 35 -4.270 -14.632 -1.600 1.00 1.14 N ATOM 469 CA ILE A 35 -5.677 -15.008 -1.656 1.00 32.34 C ATOM 470 C ILE A 35 -5.892 -16.195 -2.588 1.00 14.44 C ATOM 471 O ILE A 35 -6.621 -17.133 -2.261 1.00 42.31 O ATOM 472 CB ILE A 35 -6.556 -13.834 -2.127 1.00 25.13 C ATOM 473 CG1 ILE A 35 -6.414 -12.647 -1.170 1.00 54.54 C ATOM 474 CG2 ILE A 35 -8.010 -14.267 -2.228 1.00 60.10 C ATOM 475 CD1 ILE A 35 -6.696 -11.310 -1.819 1.00 54.55 C ATOM 0 H ILE A 35 -4.077 -13.675 -1.895 1.00 1.14 H new ATOM 0 HA ILE A 35 -5.969 -15.286 -0.643 1.00 32.34 H new ATOM 0 HB ILE A 35 -6.221 -13.523 -3.116 1.00 25.13 H new ATOM 0 HG12 ILE A 35 -7.095 -12.785 -0.330 1.00 54.54 H new ATOM 0 HG13 ILE A 35 -5.403 -12.638 -0.763 1.00 54.54 H new ATOM 0 HG21 ILE A 35 -8.618 -13.426 -2.562 1.00 60.10 H new ATOM 0 HG22 ILE A 35 -8.097 -15.085 -2.944 1.00 60.10 H new ATOM 0 HG23 ILE A 35 -8.359 -14.601 -1.251 1.00 60.10 H new ATOM 0 HD11 ILE A 35 -6.576 -10.516 -1.082 1.00 54.55 H new ATOM 0 HD12 ILE A 35 -5.999 -11.150 -2.641 1.00 54.55 H new ATOM 0 HD13 ILE A 35 -7.717 -11.299 -2.202 1.00 54.55 H new ATOM 486 N THR A 36 -5.253 -16.148 -3.753 1.00 73.32 N ATOM 487 CA THR A 36 -5.374 -17.219 -4.735 1.00 25.21 C ATOM 488 C THR A 36 -4.741 -18.507 -4.223 1.00 64.24 C ATOM 489 O THR A 36 -5.364 -19.570 -4.245 1.00 1.32 O ATOM 490 CB THR A 36 -4.715 -16.833 -6.072 1.00 4.33 C ATOM 491 OG1 THR A 36 -3.379 -16.372 -5.844 1.00 41.34 O ATOM 492 CG2 THR A 36 -5.516 -15.749 -6.777 1.00 14.05 C ATOM 0 H THR A 36 -4.646 -15.380 -4.040 1.00 73.32 H new ATOM 0 HA THR A 36 -6.440 -17.380 -4.897 1.00 25.21 H new ATOM 0 HB THR A 36 -4.691 -17.718 -6.708 1.00 4.33 H new ATOM 0 HG1 THR A 36 -3.225 -16.280 -4.881 1.00 41.34 H new ATOM 0 HG21 THR A 36 -5.031 -15.493 -7.719 1.00 14.05 H new ATOM 0 HG22 THR A 36 -6.524 -16.112 -6.975 1.00 14.05 H new ATOM 0 HG23 THR A 36 -5.567 -14.864 -6.143 1.00 14.05 H new ATOM 500 N LEU A 37 -3.499 -18.407 -3.761 1.00 72.44 N ATOM 501 CA LEU A 37 -2.780 -19.566 -3.242 1.00 30.34 C ATOM 502 C LEU A 37 -3.584 -20.260 -2.147 1.00 1.42 C ATOM 503 O LEU A 37 -3.623 -21.488 -2.074 1.00 22.02 O ATOM 504 CB LEU A 37 -1.414 -19.142 -2.697 1.00 35.15 C ATOM 505 CG LEU A 37 -0.481 -20.276 -2.271 1.00 1.23 C ATOM 506 CD1 LEU A 37 -0.367 -21.316 -3.375 1.00 25.32 C ATOM 507 CD2 LEU A 37 0.892 -19.728 -1.909 1.00 12.32 C ATOM 0 H LEU A 37 -2.969 -17.536 -3.735 1.00 72.44 H new ATOM 0 HA LEU A 37 -2.635 -20.269 -4.062 1.00 30.34 H new ATOM 0 HB2 LEU A 37 -0.909 -18.549 -3.460 1.00 35.15 H new ATOM 0 HB3 LEU A 37 -1.574 -18.488 -1.840 1.00 35.15 H new ATOM 0 HG LEU A 37 -0.903 -20.757 -1.389 1.00 1.23 H new ATOM 0 HD11 LEU A 37 0.301 -22.115 -3.054 1.00 25.32 H new ATOM 0 HD12 LEU A 37 -1.353 -21.730 -3.588 1.00 25.32 H new ATOM 0 HD13 LEU A 37 0.032 -20.849 -4.275 1.00 25.32 H new ATOM 0 HD21 LEU A 37 1.543 -20.548 -1.608 1.00 12.32 H new ATOM 0 HD22 LEU A 37 1.321 -19.222 -2.774 1.00 12.32 H new ATOM 0 HD23 LEU A 37 0.796 -19.020 -1.086 1.00 12.32 H new ATOM 518 N VAL A 38 -4.226 -19.465 -1.297 1.00 3.54 N ATOM 519 CA VAL A 38 -5.033 -20.002 -0.208 1.00 5.32 C ATOM 520 C VAL A 38 -6.359 -20.549 -0.723 1.00 71.00 C ATOM 521 O VAL A 38 -6.708 -21.700 -0.467 1.00 60.40 O ATOM 522 CB VAL A 38 -5.314 -18.931 0.864 1.00 43.13 C ATOM 523 CG1 VAL A 38 -6.192 -19.499 1.968 1.00 45.40 C ATOM 524 CG2 VAL A 38 -4.009 -18.391 1.432 1.00 71.12 C ATOM 0 H VAL A 38 -4.203 -18.446 -1.342 1.00 3.54 H new ATOM 0 HA VAL A 38 -4.459 -20.813 0.240 1.00 5.32 H new ATOM 0 HB VAL A 38 -5.849 -18.104 0.397 1.00 43.13 H new ATOM 0 HG11 VAL A 38 -6.380 -18.729 2.716 1.00 45.40 H new ATOM 0 HG12 VAL A 38 -7.139 -19.832 1.544 1.00 45.40 H new ATOM 0 HG13 VAL A 38 -5.687 -20.344 2.436 1.00 45.40 H new ATOM 0 HG21 VAL A 38 -4.226 -17.636 2.187 1.00 71.12 H new ATOM 0 HG22 VAL A 38 -3.445 -19.206 1.885 1.00 71.12 H new ATOM 0 HG23 VAL A 38 -3.421 -17.944 0.631 1.00 71.12 H new ATOM 534 N MET A 39 -7.093 -19.715 -1.453 1.00 63.21 N ATOM 535 CA MET A 39 -8.381 -20.116 -2.006 1.00 41.14 C ATOM 536 C MET A 39 -8.235 -21.364 -2.873 1.00 34.14 C ATOM 537 O MET A 39 -9.181 -22.137 -3.031 1.00 25.43 O ATOM 538 CB MET A 39 -8.984 -18.976 -2.830 1.00 70.15 C ATOM 539 CG MET A 39 -8.528 -18.969 -4.281 1.00 23.42 C ATOM 540 SD MET A 39 -9.681 -19.819 -5.375 1.00 75.52 S ATOM 541 CE MET A 39 -9.168 -19.183 -6.968 1.00 51.13 C ATOM 0 H MET A 39 -6.818 -18.758 -1.675 1.00 63.21 H new ATOM 0 HA MET A 39 -9.049 -20.347 -1.176 1.00 41.14 H new ATOM 0 HB2 MET A 39 -10.071 -19.052 -2.799 1.00 70.15 H new ATOM 0 HB3 MET A 39 -8.718 -18.025 -2.369 1.00 70.15 H new ATOM 0 HG2 MET A 39 -8.409 -17.938 -4.615 1.00 23.42 H new ATOM 0 HG3 MET A 39 -7.549 -19.443 -4.352 1.00 23.42 H new ATOM 0 HE1 MET A 39 -9.790 -19.618 -7.751 1.00 51.13 H new ATOM 0 HE2 MET A 39 -9.276 -18.098 -6.979 1.00 51.13 H new ATOM 0 HE3 MET A 39 -8.125 -19.445 -7.146 1.00 51.13 H new ATOM 549 N LEU A 40 -7.046 -21.554 -3.433 1.00 71.03 N ATOM 550 CA LEU A 40 -6.777 -22.708 -4.284 1.00 45.10 C ATOM 551 C LEU A 40 -7.196 -24.002 -3.595 1.00 63.23 C ATOM 552 O LEU A 40 -7.892 -24.833 -4.180 1.00 62.15 O ATOM 553 CB LEU A 40 -5.291 -22.766 -4.643 1.00 4.31 C ATOM 554 CG LEU A 40 -4.940 -23.516 -5.928 1.00 52.34 C ATOM 555 CD1 LEU A 40 -5.285 -24.991 -5.797 1.00 72.50 C ATOM 556 CD2 LEU A 40 -5.662 -22.902 -7.119 1.00 4.21 C ATOM 0 H LEU A 40 -6.253 -20.924 -3.313 1.00 71.03 H new ATOM 0 HA LEU A 40 -7.361 -22.599 -5.198 1.00 45.10 H new ATOM 0 HB2 LEU A 40 -4.918 -21.745 -4.728 1.00 4.31 H new ATOM 0 HB3 LEU A 40 -4.756 -23.233 -3.816 1.00 4.31 H new ATOM 0 HG LEU A 40 -3.866 -23.428 -6.094 1.00 52.34 H new ATOM 0 HD11 LEU A 40 -5.028 -25.508 -6.721 1.00 72.50 H new ATOM 0 HD12 LEU A 40 -4.722 -25.424 -4.970 1.00 72.50 H new ATOM 0 HD13 LEU A 40 -6.353 -25.099 -5.605 1.00 72.50 H new ATOM 0 HD21 LEU A 40 -5.400 -23.449 -8.025 1.00 4.21 H new ATOM 0 HD22 LEU A 40 -6.739 -22.958 -6.960 1.00 4.21 H new ATOM 0 HD23 LEU A 40 -5.365 -21.859 -7.226 1.00 4.21 H new ATOM 567 N LYS A 41 -6.770 -24.167 -2.347 1.00 3.14 N ATOM 568 CA LYS A 41 -7.104 -25.358 -1.575 1.00 41.13 C ATOM 569 C LYS A 41 -8.615 -25.548 -1.492 1.00 13.32 C ATOM 570 O LYS A 41 -9.156 -26.530 -2.000 1.00 71.34 O ATOM 571 CB LYS A 41 -6.514 -25.260 -0.166 1.00 30.12 C ATOM 572 CG LYS A 41 -5.920 -26.564 0.338 1.00 51.54 C ATOM 573 CD LYS A 41 -5.841 -26.592 1.854 1.00 61.42 C ATOM 574 CE LYS A 41 -5.875 -28.016 2.387 1.00 24.03 C ATOM 575 NZ LYS A 41 -6.104 -28.052 3.859 1.00 43.13 N ATOM 0 H LYS A 41 -6.192 -23.490 -1.848 1.00 3.14 H new ATOM 0 HA LYS A 41 -6.675 -26.221 -2.083 1.00 41.13 H new ATOM 0 HB2 LYS A 41 -5.741 -24.492 -0.158 1.00 30.12 H new ATOM 0 HB3 LYS A 41 -7.294 -24.935 0.523 1.00 30.12 H new ATOM 0 HG2 LYS A 41 -6.526 -27.400 -0.011 1.00 51.54 H new ATOM 0 HG3 LYS A 41 -4.923 -26.697 -0.082 1.00 51.54 H new ATOM 0 HD2 LYS A 41 -4.924 -26.102 2.181 1.00 61.42 H new ATOM 0 HD3 LYS A 41 -6.672 -26.025 2.273 1.00 61.42 H new ATOM 0 HE2 LYS A 41 -6.664 -28.574 1.883 1.00 24.03 H new ATOM 0 HE3 LYS A 41 -4.934 -28.514 2.154 1.00 24.03 H new ATOM 0 HZ1 LYS A 41 -6.121 -29.040 4.184 1.00 43.13 H new ATOM 0 HZ2 LYS A 41 -5.337 -27.542 4.342 1.00 43.13 H new ATOM 0 HZ3 LYS A 41 -7.014 -27.600 4.080 1.00 43.13 H new ATOM 585 N LYS A 42 -9.292 -24.601 -0.852 1.00 5.23 N ATOM 586 CA LYS A 42 -10.741 -24.661 -0.705 1.00 31.30 C ATOM 587 C LYS A 42 -11.424 -24.715 -2.068 1.00 71.31 C ATOM 588 O LYS A 42 -10.762 -24.728 -3.106 1.00 2.24 O ATOM 589 CB LYS A 42 -11.246 -23.450 0.081 1.00 25.21 C ATOM 590 CG LYS A 42 -10.723 -23.389 1.506 1.00 61.42 C ATOM 591 CD LYS A 42 -10.934 -22.015 2.121 1.00 75.21 C ATOM 592 CE LYS A 42 -12.385 -21.802 2.524 1.00 54.43 C ATOM 593 NZ LYS A 42 -13.237 -21.438 1.358 1.00 53.53 N ATOM 0 H LYS A 42 -8.859 -23.781 -0.426 1.00 5.23 H new ATOM 0 HA LYS A 42 -10.988 -25.570 -0.157 1.00 31.30 H new ATOM 0 HB2 LYS A 42 -10.955 -22.540 -0.443 1.00 25.21 H new ATOM 0 HB3 LYS A 42 -12.336 -23.470 0.103 1.00 25.21 H new ATOM 0 HG2 LYS A 42 -11.228 -24.141 2.112 1.00 61.42 H new ATOM 0 HG3 LYS A 42 -9.661 -23.633 1.515 1.00 61.42 H new ATOM 0 HD2 LYS A 42 -10.292 -21.904 2.995 1.00 75.21 H new ATOM 0 HD3 LYS A 42 -10.637 -21.246 1.408 1.00 75.21 H new ATOM 0 HE2 LYS A 42 -12.771 -22.711 2.986 1.00 54.43 H new ATOM 0 HE3 LYS A 42 -12.441 -21.014 3.275 1.00 54.43 H new ATOM 0 HZ1 LYS A 42 -13.871 -20.656 1.622 1.00 53.53 H new ATOM 0 HZ2 LYS A 42 -12.632 -21.141 0.565 1.00 53.53 H new ATOM 0 HZ3 LYS A 42 -13.804 -22.262 1.072 1.00 53.53 H new ATOM 603 N LYS A 43 -12.752 -24.748 -2.058 1.00 72.21 N ATOM 604 CA LYS A 43 -13.526 -24.798 -3.293 1.00 72.44 C ATOM 605 C LYS A 43 -15.021 -24.729 -3.001 1.00 73.12 C ATOM 606 O LYS A 43 -15.847 -24.994 -3.875 1.00 10.21 O ATOM 607 CB LYS A 43 -13.205 -26.078 -4.068 1.00 3.10 C ATOM 608 CG LYS A 43 -13.440 -27.348 -3.268 1.00 51.21 C ATOM 609 CD LYS A 43 -12.724 -28.538 -3.888 1.00 11.44 C ATOM 610 CE LYS A 43 -11.230 -28.500 -3.601 1.00 74.30 C ATOM 611 NZ LYS A 43 -10.529 -29.690 -4.157 1.00 24.52 N ATOM 0 H LYS A 43 -13.315 -24.741 -1.208 1.00 72.21 H new ATOM 0 HA LYS A 43 -13.252 -23.935 -3.900 1.00 72.44 H new ATOM 0 HB2 LYS A 43 -13.815 -26.109 -4.971 1.00 3.10 H new ATOM 0 HB3 LYS A 43 -12.164 -26.048 -4.388 1.00 3.10 H new ATOM 0 HG2 LYS A 43 -13.091 -27.205 -2.245 1.00 51.21 H new ATOM 0 HG3 LYS A 43 -14.509 -27.553 -3.214 1.00 51.21 H new ATOM 0 HD2 LYS A 43 -13.147 -29.463 -3.497 1.00 11.44 H new ATOM 0 HD3 LYS A 43 -12.889 -28.542 -4.965 1.00 11.44 H new ATOM 0 HE2 LYS A 43 -10.801 -27.593 -4.028 1.00 74.30 H new ATOM 0 HE3 LYS A 43 -11.068 -28.453 -2.524 1.00 74.30 H new ATOM 0 HZ1 LYS A 43 -9.514 -29.627 -3.941 1.00 24.52 H new ATOM 0 HZ2 LYS A 43 -10.921 -30.554 -3.731 1.00 24.52 H new ATOM 0 HZ3 LYS A 43 -10.662 -29.721 -5.188 1.00 24.52 H new TER 621 LYS A 43