USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 370 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 10 SER OG : rot -28:sc= 0.778 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.0539 K(o=-0.054,f=-2.3!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 76:sc= 0.976 USER MOD Single : A 22 HIS : no HD1:sc= -0.0532 X(o=-0.053,f=-0.31) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 158:sc= -0.0997 (180deg=-0.645) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot -170:sc= -0.635 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -4.21! C(o=-4.2!,f=-4.7!) USER MOD Single : A 40 LYS NZ :NH3+ 146:sc= -1.62 (180deg=-2.55) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 21 N ALA A 2 -11.799 -1.725 0.660 1.00 0.00 N ATOM 22 CA ALA A 2 -12.074 -0.295 0.671 1.00 0.00 C ATOM 23 C ALA A 2 -11.396 0.375 1.861 1.00 0.00 C ATOM 24 O ALA A 2 -10.828 1.458 1.733 1.00 0.00 O ATOM 25 CB ALA A 2 -13.582 -0.046 0.739 1.00 0.00 C ATOM 0 HA ALA A 2 -11.677 0.133 -0.250 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -13.774 1.027 0.747 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -14.064 -0.495 -0.129 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -13.984 -0.493 1.648 1.00 0.00 H new ATOM 31 N GLY A 3 -11.438 -0.277 3.017 1.00 0.00 N ATOM 32 CA GLY A 3 -10.814 0.283 4.211 1.00 0.00 C ATOM 33 C GLY A 3 -9.312 0.436 4.013 1.00 0.00 C ATOM 34 O GLY A 3 -8.715 1.444 4.394 1.00 0.00 O ATOM 0 H GLY A 3 -11.890 -1.181 3.153 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.256 1.253 4.437 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -11.009 -0.364 5.066 1.00 0.00 H new ATOM 38 N LEU A 4 -8.714 -0.584 3.426 1.00 0.00 N ATOM 39 CA LEU A 4 -7.281 -0.606 3.182 1.00 0.00 C ATOM 40 C LEU A 4 -6.876 0.561 2.283 1.00 0.00 C ATOM 41 O LEU A 4 -5.883 1.258 2.552 1.00 0.00 O ATOM 42 CB LEU A 4 -6.958 -1.965 2.519 1.00 0.00 C ATOM 43 CG LEU A 4 -5.452 -2.188 2.247 1.00 0.00 C ATOM 44 CD1 LEU A 4 -5.048 -1.599 0.890 1.00 0.00 C ATOM 45 CD2 LEU A 4 -4.592 -1.575 3.354 1.00 0.00 C ATOM 0 H LEU A 4 -9.205 -1.419 3.105 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.721 -0.497 4.111 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.324 -2.767 3.160 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.502 -2.037 1.577 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.280 -3.264 2.230 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.984 -1.769 0.722 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.622 -2.081 0.099 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.250 -0.528 0.884 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.539 -1.748 3.134 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.780 -0.503 3.409 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.844 -2.037 4.309 1.00 0.00 H new ATOM 57 N LEU A 5 -7.647 0.775 1.222 1.00 0.00 N ATOM 58 CA LEU A 5 -7.371 1.864 0.293 1.00 0.00 C ATOM 59 C LEU A 5 -7.514 3.209 1.002 1.00 0.00 C ATOM 60 O LEU A 5 -6.690 4.105 0.829 1.00 0.00 O ATOM 61 CB LEU A 5 -8.348 1.806 -0.882 1.00 0.00 C ATOM 62 CG LEU A 5 -8.088 0.552 -1.727 1.00 0.00 C ATOM 63 CD1 LEU A 5 -9.219 0.391 -2.746 1.00 0.00 C ATOM 64 CD2 LEU A 5 -6.753 0.678 -2.474 1.00 0.00 C ATOM 0 H LEU A 5 -8.464 0.212 0.985 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.351 1.758 -0.076 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -9.373 1.798 -0.512 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.239 2.698 -1.499 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.046 -0.316 -1.069 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -9.041 -0.499 -3.350 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -10.169 0.289 -2.222 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -9.254 1.268 -3.393 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.583 -0.219 -3.069 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.784 1.548 -3.130 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.943 0.795 -1.754 1.00 0.00 H new ATOM 76 N ARG A 6 -8.565 3.347 1.804 1.00 0.00 N ATOM 77 CA ARG A 6 -8.795 4.588 2.527 1.00 0.00 C ATOM 78 C ARG A 6 -7.614 4.897 3.432 1.00 0.00 C ATOM 79 O ARG A 6 -7.160 6.033 3.510 1.00 0.00 O ATOM 80 CB ARG A 6 -10.051 4.471 3.393 1.00 0.00 C ATOM 81 CG ARG A 6 -10.398 5.843 4.002 1.00 0.00 C ATOM 82 CD ARG A 6 -11.051 5.653 5.372 1.00 0.00 C ATOM 83 NE ARG A 6 -11.508 6.932 5.891 1.00 0.00 N ATOM 84 CZ ARG A 6 -11.797 7.086 7.176 1.00 0.00 C ATOM 85 NH1 ARG A 6 -12.191 8.249 7.614 1.00 0.00 N ATOM 86 NH2 ARG A 6 -11.690 6.077 7.999 1.00 0.00 N ATOM 0 H ARG A 6 -9.263 2.622 1.967 1.00 0.00 H new ATOM 0 HA ARG A 6 -8.921 5.387 1.796 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -10.885 4.109 2.792 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -9.889 3.742 4.187 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.495 6.446 4.100 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -11.073 6.385 3.339 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -11.892 4.964 5.290 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.338 5.205 6.064 1.00 0.00 H new ATOM 0 HE ARG A 6 -11.608 7.724 5.256 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -12.276 9.035 6.969 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -12.415 8.373 8.601 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.383 5.168 7.654 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.913 6.199 8.987 1.00 0.00 H new ATOM 100 N PHE A 7 -7.146 3.882 4.137 1.00 0.00 N ATOM 101 CA PHE A 7 -6.038 4.051 5.056 1.00 0.00 C ATOM 102 C PHE A 7 -4.800 4.550 4.316 1.00 0.00 C ATOM 103 O PHE A 7 -4.112 5.476 4.774 1.00 0.00 O ATOM 104 CB PHE A 7 -5.724 2.706 5.715 1.00 0.00 C ATOM 105 CG PHE A 7 -4.622 2.865 6.736 1.00 0.00 C ATOM 106 CD1 PHE A 7 -3.333 2.398 6.454 1.00 0.00 C ATOM 107 CD2 PHE A 7 -4.894 3.469 7.970 1.00 0.00 C ATOM 108 CE1 PHE A 7 -2.315 2.535 7.407 1.00 0.00 C ATOM 109 CE2 PHE A 7 -3.876 3.606 8.921 1.00 0.00 C ATOM 110 CZ PHE A 7 -2.587 3.138 8.640 1.00 0.00 C ATOM 0 H PHE A 7 -7.517 2.933 4.090 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.315 4.786 5.812 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.619 2.311 6.195 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.424 1.983 4.956 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.123 1.932 5.502 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.889 3.829 8.188 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.320 2.175 7.190 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.085 4.073 9.872 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.802 3.242 9.375 1.00 0.00 H new ATOM 120 N LEU A 8 -4.507 3.932 3.183 1.00 0.00 N ATOM 121 CA LEU A 8 -3.332 4.333 2.429 1.00 0.00 C ATOM 122 C LEU A 8 -3.475 5.771 1.958 1.00 0.00 C ATOM 123 O LEU A 8 -2.515 6.528 1.994 1.00 0.00 O ATOM 124 CB LEU A 8 -3.103 3.418 1.218 1.00 0.00 C ATOM 125 CG LEU A 8 -2.612 2.019 1.665 1.00 0.00 C ATOM 126 CD1 LEU A 8 -2.834 1.006 0.522 1.00 0.00 C ATOM 127 CD2 LEU A 8 -1.104 2.055 2.015 1.00 0.00 C ATOM 0 H LEU A 8 -5.050 3.171 2.774 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.471 4.248 3.091 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.029 3.319 0.652 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.369 3.869 0.551 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.176 1.722 2.549 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.488 0.021 0.836 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.896 0.958 0.280 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.275 1.323 -0.358 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.779 1.062 2.327 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.534 2.365 1.139 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.936 2.763 2.826 1.00 0.00 H new ATOM 139 N LEU A 9 -4.668 6.129 1.501 1.00 0.00 N ATOM 140 CA LEU A 9 -4.916 7.479 1.012 1.00 0.00 C ATOM 141 C LEU A 9 -4.734 8.500 2.132 1.00 0.00 C ATOM 142 O LEU A 9 -4.137 9.556 1.931 1.00 0.00 O ATOM 143 CB LEU A 9 -6.338 7.555 0.457 1.00 0.00 C ATOM 144 CG LEU A 9 -6.429 8.646 -0.608 1.00 0.00 C ATOM 145 CD1 LEU A 9 -7.815 8.581 -1.248 1.00 0.00 C ATOM 146 CD2 LEU A 9 -6.195 10.026 0.024 1.00 0.00 C ATOM 0 H LEU A 9 -5.475 5.507 1.459 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.200 7.711 0.223 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.621 6.594 0.029 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.041 7.764 1.264 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.663 8.490 -1.368 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.899 9.354 -2.012 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.959 7.602 -1.704 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.576 8.741 -0.484 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.262 10.795 -0.746 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.951 10.209 0.787 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.205 10.054 0.479 1.00 0.00 H new ATOM 158 N SER A 10 -5.256 8.187 3.311 1.00 0.00 N ATOM 159 CA SER A 10 -5.149 9.104 4.437 1.00 0.00 C ATOM 160 C SER A 10 -3.688 9.322 4.821 1.00 0.00 C ATOM 161 O SER A 10 -3.287 10.436 5.152 1.00 0.00 O ATOM 162 CB SER A 10 -5.906 8.540 5.634 1.00 0.00 C ATOM 163 OG SER A 10 -5.363 7.272 5.976 1.00 0.00 O ATOM 0 H SER A 10 -5.751 7.318 3.511 1.00 0.00 H new ATOM 0 HA SER A 10 -5.581 10.060 4.143 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.830 9.222 6.481 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.965 8.443 5.397 1.00 0.00 H new ATOM 0 HG SER A 10 -4.980 6.854 5.177 1.00 0.00 H new ATOM 169 N LYS A 11 -2.893 8.256 4.781 1.00 0.00 N ATOM 170 CA LYS A 11 -1.483 8.378 5.138 1.00 0.00 C ATOM 171 C LYS A 11 -0.708 9.141 4.055 1.00 0.00 C ATOM 172 O LYS A 11 0.122 10.001 4.366 1.00 0.00 O ATOM 173 CB LYS A 11 -0.877 6.982 5.340 1.00 0.00 C ATOM 174 CG LYS A 11 -1.535 6.278 6.542 1.00 0.00 C ATOM 175 CD LYS A 11 -1.187 7.007 7.847 1.00 0.00 C ATOM 176 CE LYS A 11 -1.357 6.046 9.025 1.00 0.00 C ATOM 177 NZ LYS A 11 -1.012 6.743 10.298 1.00 0.00 N ATOM 0 H LYS A 11 -3.192 7.319 4.512 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.408 8.941 6.068 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.017 6.384 4.439 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.197 7.065 5.503 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.617 6.253 6.409 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.197 5.243 6.595 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.162 7.375 7.809 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.833 7.875 7.975 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.384 5.683 9.065 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.716 5.175 8.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.129 6.086 11.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.025 7.068 10.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.641 7.561 10.428 1.00 0.00 H new ATOM 191 N GLY A 12 -0.987 8.839 2.790 1.00 0.00 N ATOM 192 CA GLY A 12 -0.317 9.516 1.680 1.00 0.00 C ATOM 193 C GLY A 12 -1.032 9.244 0.360 1.00 0.00 C ATOM 194 O GLY A 12 -1.844 8.321 0.261 1.00 0.00 O ATOM 0 H GLY A 12 -1.668 8.134 2.507 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.289 10.589 1.868 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.717 9.177 1.614 1.00 0.00 H new ATOM 198 N ARG A 13 -0.722 10.054 -0.652 1.00 0.00 N ATOM 199 CA ARG A 13 -1.328 9.898 -1.972 1.00 0.00 C ATOM 200 C ARG A 13 -0.521 8.916 -2.809 1.00 0.00 C ATOM 201 O ARG A 13 -1.061 8.200 -3.653 1.00 0.00 O ATOM 202 CB ARG A 13 -1.388 11.248 -2.689 1.00 0.00 C ATOM 203 CG ARG A 13 -2.361 12.173 -1.956 1.00 0.00 C ATOM 204 CD ARG A 13 -2.395 13.541 -2.645 1.00 0.00 C ATOM 205 NE ARG A 13 -1.118 14.229 -2.477 1.00 0.00 N ATOM 206 CZ ARG A 13 -0.902 15.428 -3.014 1.00 0.00 C ATOM 207 NH1 ARG A 13 0.243 16.028 -2.827 1.00 0.00 N ATOM 208 NH2 ARG A 13 -1.831 16.007 -3.728 1.00 0.00 N ATOM 0 H ARG A 13 -0.056 10.823 -0.582 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.340 9.514 -1.843 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.396 11.699 -2.722 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.709 11.109 -3.721 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.359 11.734 -1.949 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.055 12.287 -0.916 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.610 13.415 -3.706 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.199 14.146 -2.226 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.377 13.782 -1.937 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.970 15.578 -2.270 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.410 16.947 -3.238 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.726 15.540 -3.876 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.661 16.926 -4.138 1.00 0.00 H new ATOM 222 N ALA A 14 0.780 8.895 -2.580 1.00 0.00 N ATOM 223 CA ALA A 14 1.650 8.004 -3.325 1.00 0.00 C ATOM 224 C ALA A 14 1.280 6.552 -3.051 1.00 0.00 C ATOM 225 O ALA A 14 1.250 5.727 -3.965 1.00 0.00 O ATOM 226 CB ALA A 14 3.105 8.249 -2.932 1.00 0.00 C ATOM 0 H ALA A 14 1.254 9.479 -1.891 1.00 0.00 H new ATOM 0 HA ALA A 14 1.526 8.204 -4.389 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.752 7.577 -3.495 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.373 9.282 -3.155 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.230 8.064 -1.865 1.00 0.00 H new ATOM 232 N LEU A 15 0.994 6.242 -1.792 1.00 0.00 N ATOM 233 CA LEU A 15 0.635 4.884 -1.420 1.00 0.00 C ATOM 234 C LEU A 15 -0.638 4.455 -2.145 1.00 0.00 C ATOM 235 O LEU A 15 -0.746 3.330 -2.633 1.00 0.00 O ATOM 236 CB LEU A 15 0.394 4.828 0.086 1.00 0.00 C ATOM 237 CG LEU A 15 1.586 5.444 0.810 1.00 0.00 C ATOM 238 CD1 LEU A 15 1.272 5.561 2.301 1.00 0.00 C ATOM 239 CD2 LEU A 15 2.818 4.561 0.595 1.00 0.00 C ATOM 0 H LEU A 15 1.004 6.908 -1.019 1.00 0.00 H new ATOM 0 HA LEU A 15 1.447 4.212 -1.699 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.519 5.367 0.340 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.254 3.795 0.405 1.00 0.00 H new ATOM 0 HG LEU A 15 1.787 6.439 0.413 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.124 6.001 2.819 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.396 6.195 2.440 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.072 4.570 2.709 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.673 4.998 1.111 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.625 3.564 0.992 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.034 4.492 -0.471 1.00 0.00 H new ATOM 251 N TYR A 16 -1.597 5.365 -2.208 1.00 0.00 N ATOM 252 CA TYR A 16 -2.864 5.094 -2.871 1.00 0.00 C ATOM 253 C TYR A 16 -2.638 4.815 -4.355 1.00 0.00 C ATOM 254 O TYR A 16 -3.202 3.873 -4.916 1.00 0.00 O ATOM 255 CB TYR A 16 -3.784 6.299 -2.681 1.00 0.00 C ATOM 256 CG TYR A 16 -5.083 6.102 -3.420 1.00 0.00 C ATOM 257 CD1 TYR A 16 -5.416 6.942 -4.490 1.00 0.00 C ATOM 258 CD2 TYR A 16 -5.966 5.091 -3.024 1.00 0.00 C ATOM 259 CE1 TYR A 16 -6.631 6.771 -5.164 1.00 0.00 C ATOM 260 CE2 TYR A 16 -7.179 4.918 -3.698 1.00 0.00 C ATOM 261 CZ TYR A 16 -7.513 5.760 -4.767 1.00 0.00 C ATOM 262 OH TYR A 16 -8.711 5.591 -5.429 1.00 0.00 O ATOM 0 H TYR A 16 -1.522 6.300 -1.807 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.329 4.210 -2.434 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -3.983 6.447 -1.620 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.289 7.201 -3.041 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.735 7.722 -4.795 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.711 4.444 -2.198 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.887 7.419 -5.989 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.858 4.135 -3.395 1.00 0.00 H new ATOM 0 HH TYR A 16 -9.204 4.845 -5.028 1.00 0.00 H new ATOM 272 N ASN A 17 -1.811 5.642 -4.987 1.00 0.00 N ATOM 273 CA ASN A 17 -1.518 5.472 -6.404 1.00 0.00 C ATOM 274 C ASN A 17 -0.879 4.103 -6.641 1.00 0.00 C ATOM 275 O ASN A 17 -1.243 3.405 -7.586 1.00 0.00 O ATOM 276 CB ASN A 17 -0.567 6.574 -6.876 1.00 0.00 C ATOM 277 CG ASN A 17 -1.327 7.888 -7.023 1.00 0.00 C ATOM 278 OD1 ASN A 17 -2.557 7.895 -7.075 1.00 0.00 O ATOM 279 ND2 ASN A 17 -0.659 9.006 -7.097 1.00 0.00 N ATOM 0 H ASN A 17 -1.336 6.429 -4.545 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.448 5.537 -6.969 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.248 6.693 -6.162 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.118 6.295 -7.829 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.156 9.891 -7.198 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.360 8.995 -7.053 1.00 0.00 H new ATOM 286 N TRP A 18 0.057 3.735 -5.773 1.00 0.00 N ATOM 287 CA TRP A 18 0.738 2.446 -5.883 1.00 0.00 C ATOM 288 C TRP A 18 -0.259 1.285 -5.792 1.00 0.00 C ATOM 289 O TRP A 18 -0.195 0.346 -6.584 1.00 0.00 O ATOM 290 CB TRP A 18 1.764 2.314 -4.759 1.00 0.00 C ATOM 291 CG TRP A 18 2.318 0.922 -4.743 1.00 0.00 C ATOM 292 CD1 TRP A 18 1.907 -0.077 -3.924 1.00 0.00 C ATOM 293 CD2 TRP A 18 3.379 0.364 -5.567 1.00 0.00 C ATOM 294 NE1 TRP A 18 2.649 -1.214 -4.200 1.00 0.00 N ATOM 295 CE2 TRP A 18 3.571 -0.991 -5.206 1.00 0.00 C ATOM 296 CE3 TRP A 18 4.184 0.899 -6.586 1.00 0.00 C ATOM 297 CZ2 TRP A 18 4.532 -1.786 -5.838 1.00 0.00 C ATOM 298 CZ3 TRP A 18 5.151 0.105 -7.223 1.00 0.00 C ATOM 299 CH2 TRP A 18 5.325 -1.234 -6.850 1.00 0.00 C ATOM 0 H TRP A 18 0.362 4.308 -4.986 1.00 0.00 H new ATOM 0 HA TRP A 18 1.233 2.404 -6.853 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.569 3.035 -4.902 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.299 2.542 -3.800 1.00 0.00 H new ATOM 0 HD1 TRP A 18 1.129 0.001 -3.179 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.530 -2.106 -3.720 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.058 1.930 -6.882 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.661 -2.818 -5.547 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 5.764 0.529 -8.005 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.071 -1.840 -7.343 1.00 0.00 H new ATOM 310 N ALA A 19 -1.162 1.351 -4.816 1.00 0.00 N ATOM 311 CA ALA A 19 -2.153 0.292 -4.628 1.00 0.00 C ATOM 312 C ALA A 19 -3.048 0.161 -5.854 1.00 0.00 C ATOM 313 O ALA A 19 -3.362 -0.946 -6.293 1.00 0.00 O ATOM 314 CB ALA A 19 -3.012 0.600 -3.399 1.00 0.00 C ATOM 0 H ALA A 19 -1.229 2.119 -4.148 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.624 -0.650 -4.482 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.749 -0.191 -3.263 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.376 0.659 -2.516 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.524 1.552 -3.542 1.00 0.00 H new ATOM 320 N LYS A 20 -3.460 1.299 -6.399 1.00 0.00 N ATOM 321 CA LYS A 20 -4.319 1.303 -7.577 1.00 0.00 C ATOM 322 C LYS A 20 -3.593 0.698 -8.780 1.00 0.00 C ATOM 323 O LYS A 20 -4.159 -0.107 -9.520 1.00 0.00 O ATOM 324 CB LYS A 20 -4.758 2.733 -7.908 1.00 0.00 C ATOM 325 CG LYS A 20 -5.747 2.701 -9.077 1.00 0.00 C ATOM 326 CD LYS A 20 -6.219 4.124 -9.405 1.00 0.00 C ATOM 327 CE LYS A 20 -7.220 4.073 -10.567 1.00 0.00 C ATOM 328 NZ LYS A 20 -7.697 5.450 -10.882 1.00 0.00 N ATOM 0 H LYS A 20 -3.216 2.225 -6.047 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.198 0.698 -7.357 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.222 3.194 -7.036 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.891 3.341 -8.167 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.274 2.255 -9.952 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.602 2.075 -8.823 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.684 4.576 -8.529 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.367 4.749 -9.671 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.750 3.631 -11.445 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.065 3.437 -10.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.375 5.411 -11.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.162 5.856 -10.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.887 6.045 -11.151 1.00 0.00 H new ATOM 342 N SER A 21 -2.339 1.100 -8.968 1.00 0.00 N ATOM 343 CA SER A 21 -1.539 0.608 -10.086 1.00 0.00 C ATOM 344 C SER A 21 -1.361 -0.902 -10.017 1.00 0.00 C ATOM 345 O SER A 21 -1.439 -1.588 -11.037 1.00 0.00 O ATOM 346 CB SER A 21 -0.168 1.283 -10.069 1.00 0.00 C ATOM 347 OG SER A 21 -0.337 2.691 -10.163 1.00 0.00 O ATOM 0 H SER A 21 -1.856 1.763 -8.362 1.00 0.00 H new ATOM 0 HA SER A 21 -2.063 0.848 -11.011 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.364 1.029 -9.152 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.438 0.922 -10.899 1.00 0.00 H new ATOM 0 HG SER A 21 -0.641 3.042 -9.300 1.00 0.00 H new ATOM 353 N HIS A 22 -1.105 -1.427 -8.816 1.00 0.00 N ATOM 354 CA HIS A 22 -0.903 -2.865 -8.645 1.00 0.00 C ATOM 355 C HIS A 22 -1.785 -3.415 -7.534 1.00 0.00 C ATOM 356 O HIS A 22 -1.363 -3.526 -6.381 1.00 0.00 O ATOM 357 CB HIS A 22 0.560 -3.148 -8.312 1.00 0.00 C ATOM 358 CG HIS A 22 1.450 -2.424 -9.285 1.00 0.00 C ATOM 359 ND1 HIS A 22 1.981 -1.178 -9.004 1.00 0.00 N ATOM 360 CD2 HIS A 22 1.922 -2.760 -10.533 1.00 0.00 C ATOM 361 CE1 HIS A 22 2.736 -0.811 -10.054 1.00 0.00 C ATOM 362 NE2 HIS A 22 2.736 -1.738 -11.015 1.00 0.00 N ATOM 0 H HIS A 22 -1.033 -0.883 -7.956 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.173 -3.356 -9.580 1.00 0.00 H new ATOM 0 HB2 HIS A 22 0.780 -2.826 -7.294 1.00 0.00 H new ATOM 0 HB3 HIS A 22 0.752 -4.220 -8.356 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.696 -3.676 -11.058 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.277 0.122 -10.113 1.00 0.00 H new ATOM 0 HE2 HIS A 22 3.226 -1.705 -11.909 1.00 0.00 H new ATOM 371 N VAL A 23 -3.002 -3.787 -7.901 1.00 0.00 N ATOM 372 CA VAL A 23 -3.942 -4.357 -6.948 1.00 0.00 C ATOM 373 C VAL A 23 -3.412 -5.696 -6.446 1.00 0.00 C ATOM 374 O VAL A 23 -3.753 -6.183 -5.363 1.00 0.00 O ATOM 375 CB VAL A 23 -5.305 -4.556 -7.605 1.00 0.00 C ATOM 376 CG1 VAL A 23 -5.857 -3.204 -8.057 1.00 0.00 C ATOM 377 CG2 VAL A 23 -5.155 -5.479 -8.820 1.00 0.00 C ATOM 0 H VAL A 23 -3.362 -3.704 -8.852 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.054 -3.672 -6.108 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.992 -5.006 -6.888 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.830 -3.347 -8.526 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -5.963 -2.547 -7.194 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.171 -2.752 -8.774 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.128 -5.622 -9.290 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.468 -5.029 -9.537 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -4.762 -6.443 -8.498 1.00 0.00 H new ATOM 387 N GLY A 24 -2.557 -6.303 -7.259 1.00 0.00 N ATOM 388 CA GLY A 24 -1.971 -7.579 -6.900 1.00 0.00 C ATOM 389 C GLY A 24 -1.107 -7.424 -5.647 1.00 0.00 C ATOM 390 O GLY A 24 -1.111 -8.280 -4.771 1.00 0.00 O ATOM 0 H GLY A 24 -2.259 -5.934 -8.162 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.757 -8.312 -6.721 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.366 -7.956 -7.725 1.00 0.00 H new ATOM 394 N LYS A 25 -0.370 -6.320 -5.559 1.00 0.00 N ATOM 395 CA LYS A 25 0.489 -6.077 -4.401 1.00 0.00 C ATOM 396 C LYS A 25 -0.350 -5.999 -3.131 1.00 0.00 C ATOM 397 O LYS A 25 0.051 -6.528 -2.073 1.00 0.00 O ATOM 398 CB LYS A 25 1.269 -4.767 -4.587 1.00 0.00 C ATOM 399 CG LYS A 25 2.222 -4.858 -5.796 1.00 0.00 C ATOM 400 CD LYS A 25 3.495 -5.644 -5.425 1.00 0.00 C ATOM 401 CE LYS A 25 4.448 -5.708 -6.626 1.00 0.00 C ATOM 402 NZ LYS A 25 5.691 -6.438 -6.228 1.00 0.00 N ATOM 0 H LYS A 25 -0.349 -5.586 -6.267 1.00 0.00 H new ATOM 0 HA LYS A 25 1.194 -6.903 -4.312 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.572 -3.942 -4.730 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.840 -4.548 -3.685 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.716 -5.347 -6.629 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.491 -3.856 -6.130 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.993 -5.166 -4.581 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.229 -6.653 -5.109 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.966 -6.215 -7.462 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.695 -4.702 -6.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.341 -6.484 -7.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.152 -5.936 -5.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.445 -7.402 -5.925 1.00 0.00 H new ATOM 416 N VAL A 26 -1.501 -5.344 -3.248 1.00 0.00 N ATOM 417 CA VAL A 26 -2.405 -5.191 -2.123 1.00 0.00 C ATOM 418 C VAL A 26 -2.886 -6.548 -1.645 1.00 0.00 C ATOM 419 O VAL A 26 -2.886 -6.850 -0.444 1.00 0.00 O ATOM 420 CB VAL A 26 -3.603 -4.348 -2.536 1.00 0.00 C ATOM 421 CG1 VAL A 26 -4.632 -4.369 -1.411 1.00 0.00 C ATOM 422 CG2 VAL A 26 -3.149 -2.910 -2.786 1.00 0.00 C ATOM 0 H VAL A 26 -1.826 -4.912 -4.113 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.871 -4.696 -1.312 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.044 -4.750 -3.448 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.495 -3.768 -1.696 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.949 -5.395 -1.227 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.188 -3.959 -0.504 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.006 -2.304 -3.082 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.714 -2.502 -1.874 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.403 -2.897 -3.581 1.00 0.00 H new ATOM 432 N TRP A 27 -3.280 -7.370 -2.603 1.00 0.00 N ATOM 433 CA TRP A 27 -3.757 -8.708 -2.294 1.00 0.00 C ATOM 434 C TRP A 27 -2.650 -9.531 -1.639 1.00 0.00 C ATOM 435 O TRP A 27 -2.905 -10.258 -0.683 1.00 0.00 O ATOM 436 CB TRP A 27 -4.220 -9.413 -3.570 1.00 0.00 C ATOM 437 CG TRP A 27 -5.539 -8.855 -4.003 1.00 0.00 C ATOM 438 CD1 TRP A 27 -5.765 -8.203 -5.169 1.00 0.00 C ATOM 439 CD2 TRP A 27 -6.812 -8.887 -3.299 1.00 0.00 C ATOM 440 NE1 TRP A 27 -7.098 -7.829 -5.219 1.00 0.00 N ATOM 441 CE2 TRP A 27 -7.785 -8.229 -4.090 1.00 0.00 C ATOM 442 CE3 TRP A 27 -7.211 -9.420 -2.062 1.00 0.00 C ATOM 443 CZ2 TRP A 27 -9.110 -8.105 -3.662 1.00 0.00 C ATOM 444 CZ3 TRP A 27 -8.540 -9.298 -1.628 1.00 0.00 C ATOM 445 CH2 TRP A 27 -9.488 -8.642 -2.426 1.00 0.00 C ATOM 0 H TRP A 27 -3.279 -7.137 -3.596 1.00 0.00 H new ATOM 0 HA TRP A 27 -4.596 -8.619 -1.603 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -3.481 -9.279 -4.360 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -4.308 -10.485 -3.394 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -5.028 -8.007 -5.933 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -7.521 -7.320 -5.995 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -6.489 -9.928 -1.440 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -9.836 -7.599 -4.280 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -8.834 -9.711 -0.675 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -10.509 -8.551 -2.087 1.00 0.00 H new ATOM 456 N GLU A 28 -1.442 -9.436 -2.182 1.00 0.00 N ATOM 457 CA GLU A 28 -0.318 -10.199 -1.662 1.00 0.00 C ATOM 458 C GLU A 28 -0.053 -9.870 -0.201 1.00 0.00 C ATOM 459 O GLU A 28 0.151 -10.777 0.606 1.00 0.00 O ATOM 460 CB GLU A 28 0.944 -9.909 -2.479 1.00 0.00 C ATOM 461 CG GLU A 28 2.094 -10.794 -1.981 1.00 0.00 C ATOM 462 CD GLU A 28 3.331 -10.567 -2.844 1.00 0.00 C ATOM 463 OE1 GLU A 28 3.320 -9.627 -3.622 1.00 0.00 O ATOM 464 OE2 GLU A 28 4.269 -11.336 -2.717 1.00 0.00 O ATOM 0 H GLU A 28 -1.218 -8.840 -2.979 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.574 -11.255 -1.741 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.757 -10.099 -3.536 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.215 -8.857 -2.387 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.318 -10.563 -0.940 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.800 -11.843 -2.019 1.00 0.00 H new ATOM 471 N TRP A 29 -0.053 -8.587 0.157 1.00 0.00 N ATOM 472 CA TRP A 29 0.198 -8.244 1.548 1.00 0.00 C ATOM 473 C TRP A 29 -0.938 -8.736 2.441 1.00 0.00 C ATOM 474 O TRP A 29 -0.701 -9.200 3.557 1.00 0.00 O ATOM 475 CB TRP A 29 0.353 -6.737 1.755 1.00 0.00 C ATOM 476 CG TRP A 29 1.158 -6.085 0.663 1.00 0.00 C ATOM 477 CD1 TRP A 29 0.756 -5.000 -0.037 1.00 0.00 C ATOM 478 CD2 TRP A 29 2.489 -6.415 0.165 1.00 0.00 C ATOM 479 NE1 TRP A 29 1.737 -4.660 -0.952 1.00 0.00 N ATOM 480 CE2 TRP A 29 2.827 -5.499 -0.864 1.00 0.00 C ATOM 481 CE3 TRP A 29 3.423 -7.410 0.492 1.00 0.00 C ATOM 482 CZ2 TRP A 29 4.047 -5.571 -1.537 1.00 0.00 C ATOM 483 CZ3 TRP A 29 4.648 -7.481 -0.181 1.00 0.00 C ATOM 484 CH2 TRP A 29 4.961 -6.566 -1.193 1.00 0.00 C ATOM 0 H TRP A 29 -0.217 -7.799 -0.470 1.00 0.00 H new ATOM 0 HA TRP A 29 1.133 -8.734 1.819 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -0.634 -6.276 1.799 1.00 0.00 H new ATOM 0 HB3 TRP A 29 0.834 -6.553 2.716 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -0.182 -4.481 0.097 1.00 0.00 H new ATOM 0 HE1 TRP A 29 1.663 -3.884 -1.610 1.00 0.00 H new ATOM 0 HE3 TRP A 29 3.195 -8.126 1.268 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 4.281 -4.862 -2.318 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 5.359 -8.250 0.083 1.00 0.00 H new ATOM 0 HH2 TRP A 29 5.909 -6.631 -1.706 1.00 0.00 H new ATOM 495 N LEU A 30 -2.175 -8.626 1.959 1.00 0.00 N ATOM 496 CA LEU A 30 -3.318 -9.056 2.761 1.00 0.00 C ATOM 497 C LEU A 30 -3.239 -10.554 3.049 1.00 0.00 C ATOM 498 O LEU A 30 -3.499 -10.991 4.168 1.00 0.00 O ATOM 499 CB LEU A 30 -4.636 -8.705 2.064 1.00 0.00 C ATOM 500 CG LEU A 30 -4.811 -7.180 2.054 1.00 0.00 C ATOM 501 CD1 LEU A 30 -6.035 -6.813 1.213 1.00 0.00 C ATOM 502 CD2 LEU A 30 -4.996 -6.657 3.494 1.00 0.00 C ATOM 0 H LEU A 30 -2.408 -8.252 1.039 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.287 -8.523 3.711 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.636 -9.090 1.044 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.472 -9.176 2.582 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.921 -6.722 1.623 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.160 -5.730 1.205 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.895 -7.169 0.192 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.923 -7.278 1.641 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.119 -5.574 3.475 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.881 -7.115 3.937 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.119 -6.912 4.089 1.00 0.00 H new ATOM 514 N LYS A 31 -2.866 -11.333 2.041 1.00 0.00 N ATOM 515 CA LYS A 31 -2.738 -12.775 2.211 1.00 0.00 C ATOM 516 C LYS A 31 -1.645 -13.073 3.239 1.00 0.00 C ATOM 517 O LYS A 31 -1.806 -13.934 4.105 1.00 0.00 O ATOM 518 CB LYS A 31 -2.377 -13.422 0.869 1.00 0.00 C ATOM 519 CG LYS A 31 -2.365 -14.949 1.008 1.00 0.00 C ATOM 520 CD LYS A 31 -2.005 -15.582 -0.340 1.00 0.00 C ATOM 521 CE LYS A 31 -1.968 -17.105 -0.194 1.00 0.00 C ATOM 522 NZ LYS A 31 -3.307 -17.591 0.239 1.00 0.00 N ATOM 0 H LYS A 31 -2.648 -10.994 1.104 1.00 0.00 H new ATOM 0 HA LYS A 31 -3.685 -13.184 2.563 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.097 -13.124 0.107 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.399 -13.071 0.538 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.643 -15.250 1.767 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -3.342 -15.302 1.339 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.737 -15.296 -1.095 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -1.036 -15.215 -0.679 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.690 -17.566 -1.142 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.211 -17.394 0.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -3.410 -18.595 -0.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.400 -17.480 1.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -4.048 -17.037 -0.237 1.00 0.00 H new ATOM 536 N SER A 32 -0.528 -12.351 3.129 1.00 0.00 N ATOM 537 CA SER A 32 0.596 -12.535 4.044 1.00 0.00 C ATOM 538 C SER A 32 0.192 -12.229 5.480 1.00 0.00 C ATOM 539 O SER A 32 0.570 -12.945 6.404 1.00 0.00 O ATOM 540 CB SER A 32 1.756 -11.631 3.641 1.00 0.00 C ATOM 541 OG SER A 32 2.845 -11.850 4.528 1.00 0.00 O ATOM 0 H SER A 32 -0.380 -11.636 2.417 1.00 0.00 H new ATOM 0 HA SER A 32 0.907 -13.578 3.985 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.058 -11.842 2.615 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.448 -10.586 3.674 1.00 0.00 H new ATOM 0 HG SER A 32 3.595 -11.273 4.274 1.00 0.00 H new ATOM 547 N GLY A 33 -0.573 -11.157 5.661 1.00 0.00 N ATOM 548 CA GLY A 33 -1.025 -10.764 6.994 1.00 0.00 C ATOM 549 C GLY A 33 -0.216 -9.588 7.530 1.00 0.00 C ATOM 550 O GLY A 33 -0.439 -9.130 8.649 1.00 0.00 O ATOM 0 H GLY A 33 -0.892 -10.548 4.908 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.081 -10.495 6.958 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.935 -11.610 7.675 1.00 0.00 H new ATOM 554 N ALA A 34 0.724 -9.105 6.728 1.00 0.00 N ATOM 555 CA ALA A 34 1.559 -7.982 7.135 1.00 0.00 C ATOM 556 C ALA A 34 0.710 -6.864 7.737 1.00 0.00 C ATOM 557 O ALA A 34 -0.517 -6.959 7.782 1.00 0.00 O ATOM 558 CB ALA A 34 2.338 -7.453 5.927 1.00 0.00 C ATOM 0 H ALA A 34 0.927 -9.470 5.798 1.00 0.00 H new ATOM 0 HA ALA A 34 2.259 -8.328 7.895 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.961 -6.613 6.235 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.970 -8.246 5.526 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.638 -7.123 5.159 1.00 0.00 H new ATOM 564 N THR A 35 1.376 -5.807 8.199 1.00 0.00 N ATOM 565 CA THR A 35 0.683 -4.667 8.801 1.00 0.00 C ATOM 566 C THR A 35 0.559 -3.534 7.785 1.00 0.00 C ATOM 567 O THR A 35 1.402 -3.403 6.887 1.00 0.00 O ATOM 568 CB THR A 35 1.456 -4.178 10.027 1.00 0.00 C ATOM 569 OG1 THR A 35 2.717 -3.666 9.615 1.00 0.00 O ATOM 570 CG2 THR A 35 1.665 -5.339 11.004 1.00 0.00 C ATOM 0 H THR A 35 2.391 -5.715 8.169 1.00 0.00 H new ATOM 0 HA THR A 35 -0.315 -4.981 9.107 1.00 0.00 H new ATOM 0 HB THR A 35 0.888 -3.391 10.524 1.00 0.00 H new ATOM 0 HG1 THR A 35 3.275 -3.499 10.403 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.216 -4.986 11.876 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.697 -5.728 11.320 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.231 -6.130 10.513 1.00 0.00 H new ATOM 578 N TYR A 36 -0.495 -2.730 7.916 1.00 0.00 N ATOM 579 CA TYR A 36 -0.716 -1.631 6.978 1.00 0.00 C ATOM 580 C TYR A 36 0.475 -0.682 6.982 1.00 0.00 C ATOM 581 O TYR A 36 0.903 -0.200 5.929 1.00 0.00 O ATOM 582 CB TYR A 36 -1.992 -0.865 7.341 1.00 0.00 C ATOM 583 CG TYR A 36 -3.150 -1.830 7.423 1.00 0.00 C ATOM 584 CD1 TYR A 36 -3.533 -2.579 6.305 1.00 0.00 C ATOM 585 CD2 TYR A 36 -3.843 -1.970 8.625 1.00 0.00 C ATOM 586 CE1 TYR A 36 -4.611 -3.471 6.396 1.00 0.00 C ATOM 587 CE2 TYR A 36 -4.916 -2.859 8.720 1.00 0.00 C ATOM 588 CZ TYR A 36 -5.302 -3.609 7.606 1.00 0.00 C ATOM 589 OH TYR A 36 -6.366 -4.479 7.702 1.00 0.00 O ATOM 0 H TYR A 36 -1.199 -2.816 8.650 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.830 -2.052 5.979 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -1.863 -0.353 8.294 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -2.195 -0.099 6.593 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -2.999 -2.470 5.373 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -3.549 -1.388 9.486 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -4.908 -4.051 5.534 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.447 -2.967 9.654 1.00 0.00 H new ATOM 0 HH TYR A 36 -6.730 -4.452 8.612 1.00 0.00 H new ATOM 599 N GLU A 37 1.007 -0.414 8.171 1.00 0.00 N ATOM 600 CA GLU A 37 2.145 0.481 8.304 1.00 0.00 C ATOM 601 C GLU A 37 3.370 -0.085 7.592 1.00 0.00 C ATOM 602 O GLU A 37 4.008 0.586 6.796 1.00 0.00 O ATOM 603 CB GLU A 37 2.459 0.721 9.793 1.00 0.00 C ATOM 604 CG GLU A 37 2.180 -0.544 10.618 1.00 0.00 C ATOM 605 CD GLU A 37 2.690 -0.352 12.043 1.00 0.00 C ATOM 606 OE1 GLU A 37 3.351 -1.247 12.543 1.00 0.00 O ATOM 607 OE2 GLU A 37 2.404 0.687 12.616 1.00 0.00 O ATOM 0 H GLU A 37 0.668 -0.803 9.051 1.00 0.00 H new ATOM 0 HA GLU A 37 1.889 1.432 7.837 1.00 0.00 H new ATOM 0 HB2 GLU A 37 3.503 1.013 9.907 1.00 0.00 H new ATOM 0 HB3 GLU A 37 1.855 1.547 10.169 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.110 -0.754 10.630 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.668 -1.404 10.159 1.00 0.00 H new ATOM 614 N GLN A 38 3.703 -1.323 7.870 1.00 0.00 N ATOM 615 CA GLN A 38 4.864 -1.931 7.240 1.00 0.00 C ATOM 616 C GLN A 38 4.731 -1.925 5.718 1.00 0.00 C ATOM 617 O GLN A 38 5.724 -1.706 4.998 1.00 0.00 O ATOM 618 CB GLN A 38 5.019 -3.358 7.752 1.00 0.00 C ATOM 619 CG GLN A 38 6.124 -4.080 6.989 1.00 0.00 C ATOM 620 CD GLN A 38 6.407 -5.427 7.653 1.00 0.00 C ATOM 621 OE1 GLN A 38 7.075 -5.482 8.687 1.00 0.00 O ATOM 622 NE2 GLN A 38 5.920 -6.522 7.135 1.00 0.00 N ATOM 0 H GLN A 38 3.198 -1.927 8.519 1.00 0.00 H new ATOM 0 HA GLN A 38 5.750 -1.350 7.497 1.00 0.00 H new ATOM 0 HB2 GLN A 38 5.252 -3.346 8.817 1.00 0.00 H new ATOM 0 HB3 GLN A 38 4.078 -3.896 7.638 1.00 0.00 H new ATOM 0 HG2 GLN A 38 5.826 -4.230 5.951 1.00 0.00 H new ATOM 0 HG3 GLN A 38 7.029 -3.472 6.976 1.00 0.00 H new ATOM 0 HE21 GLN A 38 5.367 -6.479 6.279 1.00 0.00 H new ATOM 0 HE22 GLN A 38 6.093 -7.420 7.586 1.00 0.00 H new ATOM 631 N ILE A 39 3.524 -2.213 5.233 1.00 0.00 N ATOM 632 CA ILE A 39 3.292 -2.271 3.794 1.00 0.00 C ATOM 633 C ILE A 39 3.497 -0.904 3.140 1.00 0.00 C ATOM 634 O ILE A 39 4.155 -0.801 2.090 1.00 0.00 O ATOM 635 CB ILE A 39 1.881 -2.781 3.520 1.00 0.00 C ATOM 636 CG1 ILE A 39 1.777 -4.222 4.020 1.00 0.00 C ATOM 637 CG2 ILE A 39 1.629 -2.779 2.008 1.00 0.00 C ATOM 638 CD1 ILE A 39 0.303 -4.587 4.187 1.00 0.00 C ATOM 0 H ILE A 39 2.704 -2.407 5.807 1.00 0.00 H new ATOM 0 HA ILE A 39 4.017 -2.959 3.359 1.00 0.00 H new ATOM 0 HB ILE A 39 1.154 -2.144 4.024 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.255 -4.901 3.314 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.301 -4.329 4.970 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.621 -3.143 1.807 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.732 -1.764 1.623 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.354 -3.428 1.517 1.00 0.00 H new ATOM 0 HD11 ILE A 39 0.221 -5.614 4.543 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.159 -3.914 4.909 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.206 -4.494 3.228 1.00 0.00 H new ATOM 650 N LYS A 40 2.985 0.183 3.753 1.00 0.00 N ATOM 651 CA LYS A 40 3.224 1.487 3.132 1.00 0.00 C ATOM 652 C LYS A 40 4.683 1.836 3.235 1.00 0.00 C ATOM 653 O LYS A 40 5.166 2.518 2.354 1.00 0.00 O ATOM 654 CB LYS A 40 2.402 2.664 3.655 1.00 0.00 C ATOM 655 CG LYS A 40 2.503 2.781 5.171 1.00 0.00 C ATOM 656 CD LYS A 40 1.937 4.138 5.585 1.00 0.00 C ATOM 657 CE LYS A 40 2.083 4.322 7.096 1.00 0.00 C ATOM 658 NZ LYS A 40 1.709 5.714 7.467 1.00 0.00 N ATOM 0 H LYS A 40 2.442 0.185 4.616 1.00 0.00 H new ATOM 0 HA LYS A 40 2.892 1.349 2.103 1.00 0.00 H new ATOM 0 HB2 LYS A 40 2.751 3.588 3.193 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.358 2.538 3.367 1.00 0.00 H new ATOM 0 HG2 LYS A 40 1.948 1.975 5.652 1.00 0.00 H new ATOM 0 HG3 LYS A 40 3.541 2.689 5.491 1.00 0.00 H new ATOM 0 HD2 LYS A 40 2.462 4.936 5.060 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.887 4.206 5.301 1.00 0.00 H new ATOM 0 HE2 LYS A 40 1.446 3.611 7.622 1.00 0.00 H new ATOM 0 HE3 LYS A 40 3.109 4.117 7.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 1.256 5.714 8.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 2.563 6.307 7.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 1.046 6.095 6.762 1.00 0.00 H new ATOM 672 N GLU A 41 5.344 1.419 4.326 1.00 0.00 N ATOM 673 CA GLU A 41 6.749 1.711 4.505 1.00 0.00 C ATOM 674 C GLU A 41 7.529 1.172 3.312 1.00 0.00 C ATOM 675 O GLU A 41 8.316 1.889 2.715 1.00 0.00 O ATOM 676 CB GLU A 41 7.272 1.069 5.794 1.00 0.00 C ATOM 677 CG GLU A 41 8.743 1.441 5.973 1.00 0.00 C ATOM 678 CD GLU A 41 9.284 0.858 7.274 1.00 0.00 C ATOM 679 OE1 GLU A 41 10.378 1.239 7.657 1.00 0.00 O ATOM 680 OE2 GLU A 41 8.597 0.045 7.868 1.00 0.00 O ATOM 0 H GLU A 41 4.920 0.884 5.084 1.00 0.00 H new ATOM 0 HA GLU A 41 6.880 2.791 4.577 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.690 1.413 6.649 1.00 0.00 H new ATOM 0 HB3 GLU A 41 7.160 -0.014 5.747 1.00 0.00 H new ATOM 0 HG2 GLU A 41 9.324 1.067 5.130 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.852 2.525 5.980 1.00 0.00 H new ATOM 687 N TRP A 42 7.284 -0.087 2.958 1.00 0.00 N ATOM 688 CA TRP A 42 7.970 -0.683 1.816 1.00 0.00 C ATOM 689 C TRP A 42 7.657 0.109 0.555 1.00 0.00 C ATOM 690 O TRP A 42 8.540 0.411 -0.249 1.00 0.00 O ATOM 691 CB TRP A 42 7.486 -2.121 1.579 1.00 0.00 C ATOM 692 CG TRP A 42 7.826 -3.044 2.718 1.00 0.00 C ATOM 693 CD1 TRP A 42 8.906 -2.968 3.538 1.00 0.00 C ATOM 694 CD2 TRP A 42 7.074 -4.210 3.150 1.00 0.00 C ATOM 695 NE1 TRP A 42 8.861 -4.029 4.431 1.00 0.00 N ATOM 696 CE2 TRP A 42 7.749 -4.818 4.233 1.00 0.00 C ATOM 697 CE3 TRP A 42 5.879 -4.792 2.703 1.00 0.00 C ATOM 698 CZ2 TRP A 42 7.256 -5.969 4.850 1.00 0.00 C ATOM 699 CZ3 TRP A 42 5.374 -5.946 3.321 1.00 0.00 C ATOM 700 CH2 TRP A 42 6.061 -6.534 4.391 1.00 0.00 C ATOM 0 H TRP A 42 6.628 -0.705 3.436 1.00 0.00 H new ATOM 0 HA TRP A 42 9.038 -0.675 2.032 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.406 -2.117 1.430 1.00 0.00 H new ATOM 0 HB3 TRP A 42 7.932 -2.504 0.661 1.00 0.00 H new ATOM 0 HD1 TRP A 42 9.672 -2.208 3.501 1.00 0.00 H new ATOM 0 HE1 TRP A 42 9.566 -4.204 5.147 1.00 0.00 H new ATOM 0 HE3 TRP A 42 5.343 -4.349 1.877 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 7.791 -6.419 5.673 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 4.451 -6.383 2.970 1.00 0.00 H new ATOM 0 HH2 TRP A 42 5.668 -7.423 4.862 1.00 0.00 H new ATOM 711 N ILE A 43 6.389 0.435 0.387 1.00 0.00 N ATOM 712 CA ILE A 43 5.960 1.163 -0.805 1.00 0.00 C ATOM 713 C ILE A 43 6.595 2.547 -0.900 1.00 0.00 C ATOM 714 O ILE A 43 7.072 2.942 -1.958 1.00 0.00 O ATOM 715 CB ILE A 43 4.434 1.308 -0.800 1.00 0.00 C ATOM 716 CG1 ILE A 43 3.778 -0.068 -0.961 1.00 0.00 C ATOM 717 CG2 ILE A 43 3.990 2.211 -1.955 1.00 0.00 C ATOM 718 CD1 ILE A 43 2.279 0.059 -0.685 1.00 0.00 C ATOM 0 H ILE A 43 5.643 0.214 1.047 1.00 0.00 H new ATOM 0 HA ILE A 43 6.287 0.587 -1.671 1.00 0.00 H new ATOM 0 HB ILE A 43 4.129 1.751 0.148 1.00 0.00 H new ATOM 0 HG12 ILE A 43 3.944 -0.449 -1.969 1.00 0.00 H new ATOM 0 HG13 ILE A 43 4.228 -0.783 -0.272 1.00 0.00 H new ATOM 0 HG21 ILE A 43 2.904 2.309 -1.944 1.00 0.00 H new ATOM 0 HG22 ILE A 43 4.444 3.196 -1.842 1.00 0.00 H new ATOM 0 HG23 ILE A 43 4.305 1.772 -2.902 1.00 0.00 H new ATOM 0 HD11 ILE A 43 1.804 -0.916 -0.797 1.00 0.00 H new ATOM 0 HD12 ILE A 43 2.126 0.422 0.331 1.00 0.00 H new ATOM 0 HD13 ILE A 43 1.837 0.761 -1.392 1.00 0.00 H new ATOM 730 N GLU A 44 6.612 3.292 0.187 1.00 0.00 N ATOM 731 CA GLU A 44 7.181 4.616 0.126 1.00 0.00 C ATOM 732 C GLU A 44 8.694 4.543 -0.109 1.00 0.00 C ATOM 733 O GLU A 44 9.217 5.370 -0.849 1.00 0.00 O ATOM 734 CB GLU A 44 6.776 5.474 1.352 1.00 0.00 C ATOM 735 CG GLU A 44 7.386 4.943 2.671 1.00 0.00 C ATOM 736 CD GLU A 44 8.190 6.030 3.386 1.00 0.00 C ATOM 737 OE1 GLU A 44 9.350 6.199 3.048 1.00 0.00 O ATOM 738 OE2 GLU A 44 7.633 6.676 4.260 1.00 0.00 O ATOM 0 H GLU A 44 6.249 3.011 1.098 1.00 0.00 H new ATOM 0 HA GLU A 44 6.762 5.138 -0.734 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.098 6.503 1.194 1.00 0.00 H new ATOM 0 HB3 GLU A 44 5.690 5.490 1.438 1.00 0.00 H new ATOM 0 HG2 GLU A 44 6.590 4.586 3.325 1.00 0.00 H new ATOM 0 HG3 GLU A 44 8.031 4.090 2.459 1.00 0.00 H new ATOM 745 N ASN A 45 9.378 3.543 0.466 1.00 0.00 N ATOM 746 CA ASN A 45 10.817 3.402 0.240 1.00 0.00 C ATOM 747 C ASN A 45 11.092 3.135 -1.240 1.00 0.00 C ATOM 748 O ASN A 45 12.037 3.676 -1.821 1.00 0.00 O ATOM 749 CB ASN A 45 11.375 2.250 1.078 1.00 0.00 C ATOM 750 CG ASN A 45 12.867 2.078 0.802 1.00 0.00 C ATOM 751 OD1 ASN A 45 13.268 1.156 0.090 1.00 0.00 O ATOM 752 ND2 ASN A 45 13.715 2.912 1.334 1.00 0.00 N ATOM 0 H ASN A 45 8.967 2.837 1.077 1.00 0.00 H new ATOM 0 HA ASN A 45 11.307 4.330 0.537 1.00 0.00 H new ATOM 0 HB2 ASN A 45 11.213 2.449 2.137 1.00 0.00 H new ATOM 0 HB3 ASN A 45 10.844 1.328 0.842 1.00 0.00 H new ATOM 0 HD21 ASN A 45 14.714 2.803 1.161 1.00 0.00 H new ATOM 0 HD22 ASN A 45 13.379 3.674 1.923 1.00 0.00 H new