USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 481 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 14 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 15 ASN : amide:sc= -1.85! C(o=-1.8!,f=-12!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -147:sc= -0.344 (180deg=-2.16!) USER MOD Single : A 2 THR OG1 : rot -37:sc= 0.939 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 114:sc= -1.09! USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 174:sc= -1.43 (180deg=-1.53) USER MOD Single : A 31 SER OG : rot -58:sc= 0.227 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD Single : A 52 HIS :FLIP no HD1:sc= -0.311 F(o=-1.4,f=-0.31) USER MOD Single : A 53 HIS : no HD1:sc= -0.461 K(o=-0.46,f=-1.9!) USER MOD Single : A 54 HIS : no HD1:sc= -0.443 X(o=-0.44,f=-0.7) USER MOD Single : A 55 HIS : no HD1:sc= -0.0847 K(o=-0.085,f=-1.5) USER MOD Single : A 56 HIS : no HD1:sc= -0.387 K(o=-0.39,f=-1!) USER MOD Single : A 57 HIS : no HD1:sc= -0.49! C(o=-0.49!,f=-1.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -1.559 -44.224 -4.888 1.00 0.00 N ATOM 2 CA MET A 1 -2.253 -43.418 -5.885 1.00 0.00 C ATOM 3 C MET A 1 -2.457 -41.994 -5.377 1.00 0.00 C ATOM 4 O MET A 1 -2.352 -41.032 -6.138 1.00 0.00 O ATOM 5 CB MET A 1 -3.611 -44.044 -6.211 1.00 0.00 C ATOM 6 CG MET A 1 -3.411 -45.488 -6.676 1.00 0.00 C ATOM 7 SD MET A 1 -4.790 -46.504 -6.093 1.00 0.00 S ATOM 8 CE MET A 1 -5.554 -46.797 -7.707 1.00 0.00 C ATOM 0 H1 MET A 1 -0.954 -44.922 -5.366 1.00 0.00 H new ATOM 0 H2 MET A 1 -0.971 -43.608 -4.291 1.00 0.00 H new ATOM 0 H3 MET A 1 -2.256 -44.718 -4.295 1.00 0.00 H new ATOM 0 HA MET A 1 -1.642 -43.386 -6.787 1.00 0.00 H new ATOM 0 HB2 MET A 1 -4.255 -44.020 -5.332 1.00 0.00 H new ATOM 0 HB3 MET A 1 -4.112 -43.467 -6.988 1.00 0.00 H new ATOM 0 HG2 MET A 1 -3.351 -45.526 -7.764 1.00 0.00 H new ATOM 0 HG3 MET A 1 -2.469 -45.878 -6.291 1.00 0.00 H new ATOM 0 HE1 MET A 1 -6.442 -47.416 -7.582 1.00 0.00 H new ATOM 0 HE2 MET A 1 -5.836 -45.844 -8.154 1.00 0.00 H new ATOM 0 HE3 MET A 1 -4.844 -47.307 -8.358 1.00 0.00 H new ATOM 18 N THR A 2 -2.750 -41.868 -4.086 1.00 0.00 N ATOM 19 CA THR A 2 -2.965 -40.556 -3.487 1.00 0.00 C ATOM 20 C THR A 2 -1.649 -39.792 -3.380 1.00 0.00 C ATOM 21 O THR A 2 -1.607 -38.676 -2.862 1.00 0.00 O ATOM 22 CB THR A 2 -3.582 -40.710 -2.095 1.00 0.00 C ATOM 23 OG1 THR A 2 -3.706 -39.432 -1.488 1.00 0.00 O ATOM 24 CG2 THR A 2 -2.685 -41.601 -1.235 1.00 0.00 C ATOM 0 H THR A 2 -2.843 -42.652 -3.440 1.00 0.00 H new ATOM 0 HA THR A 2 -3.647 -39.995 -4.126 1.00 0.00 H new ATOM 0 HB THR A 2 -4.568 -41.166 -2.183 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.935 -38.878 -1.731 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.124 -41.711 -0.244 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.592 -42.582 -1.701 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.698 -41.146 -1.146 1.00 0.00 H new ATOM 32 N TYR A 3 -0.576 -40.403 -3.873 1.00 0.00 N ATOM 33 CA TYR A 3 0.738 -39.772 -3.827 1.00 0.00 C ATOM 34 C TYR A 3 0.673 -38.357 -4.393 1.00 0.00 C ATOM 35 O TYR A 3 1.637 -37.597 -4.303 1.00 0.00 O ATOM 36 CB TYR A 3 1.744 -40.599 -4.630 1.00 0.00 C ATOM 37 CG TYR A 3 3.143 -40.289 -4.154 1.00 0.00 C ATOM 38 CD1 TYR A 3 3.668 -40.958 -3.042 1.00 0.00 C ATOM 39 CD2 TYR A 3 3.914 -39.331 -4.823 1.00 0.00 C ATOM 40 CE1 TYR A 3 4.965 -40.671 -2.600 1.00 0.00 C ATOM 41 CE2 TYR A 3 5.211 -39.043 -4.381 1.00 0.00 C ATOM 42 CZ TYR A 3 5.736 -39.713 -3.270 1.00 0.00 C ATOM 43 OH TYR A 3 7.015 -39.429 -2.834 1.00 0.00 O ATOM 0 H TYR A 3 -0.590 -41.327 -4.305 1.00 0.00 H new ATOM 0 HA TYR A 3 1.059 -39.721 -2.787 1.00 0.00 H new ATOM 0 HB2 TYR A 3 1.535 -41.662 -4.511 1.00 0.00 H new ATOM 0 HB3 TYR A 3 1.651 -40.373 -5.692 1.00 0.00 H new ATOM 0 HD1 TYR A 3 3.072 -41.696 -2.525 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.508 -38.814 -5.680 1.00 0.00 H new ATOM 0 HE1 TYR A 3 5.371 -41.188 -1.743 1.00 0.00 H new ATOM 0 HE2 TYR A 3 5.806 -38.304 -4.897 1.00 0.00 H new ATOM 0 HH TYR A 3 7.412 -38.743 -3.410 1.00 0.00 H new ATOM 53 N PHE A 4 -0.468 -38.010 -4.977 1.00 0.00 N ATOM 54 CA PHE A 4 -0.649 -36.684 -5.556 1.00 0.00 C ATOM 55 C PHE A 4 -0.841 -35.642 -4.458 1.00 0.00 C ATOM 56 O PHE A 4 -0.013 -34.747 -4.287 1.00 0.00 O ATOM 57 CB PHE A 4 -1.866 -36.682 -6.482 1.00 0.00 C ATOM 58 CG PHE A 4 -1.574 -35.835 -7.697 1.00 0.00 C ATOM 59 CD1 PHE A 4 -1.757 -34.448 -7.644 1.00 0.00 C ATOM 60 CD2 PHE A 4 -1.118 -36.436 -8.876 1.00 0.00 C ATOM 61 CE1 PHE A 4 -1.487 -33.663 -8.771 1.00 0.00 C ATOM 62 CE2 PHE A 4 -0.848 -35.651 -10.003 1.00 0.00 C ATOM 63 CZ PHE A 4 -1.032 -34.264 -9.951 1.00 0.00 C ATOM 0 H PHE A 4 -1.278 -38.624 -5.062 1.00 0.00 H new ATOM 0 HA PHE A 4 0.244 -36.432 -6.128 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.107 -37.701 -6.785 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -2.737 -36.292 -5.955 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -2.106 -33.984 -6.734 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.974 -37.506 -8.916 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.630 -32.593 -8.730 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -0.498 -36.115 -10.913 1.00 0.00 H new ATOM 0 HZ PHE A 4 -0.823 -33.658 -10.820 1.00 0.00 H new ATOM 73 N TYR A 5 -1.939 -35.765 -3.719 1.00 0.00 N ATOM 74 CA TYR A 5 -2.230 -34.828 -2.641 1.00 0.00 C ATOM 75 C TYR A 5 -1.115 -34.847 -1.601 1.00 0.00 C ATOM 76 O TYR A 5 -0.851 -33.843 -0.941 1.00 0.00 O ATOM 77 CB TYR A 5 -3.556 -35.197 -1.974 1.00 0.00 C ATOM 78 CG TYR A 5 -4.645 -34.274 -2.469 1.00 0.00 C ATOM 79 CD1 TYR A 5 -5.015 -34.289 -3.819 1.00 0.00 C ATOM 80 CD2 TYR A 5 -5.285 -33.407 -1.577 1.00 0.00 C ATOM 81 CE1 TYR A 5 -6.025 -33.435 -4.277 1.00 0.00 C ATOM 82 CE2 TYR A 5 -6.295 -32.552 -2.035 1.00 0.00 C ATOM 83 CZ TYR A 5 -6.665 -32.566 -3.385 1.00 0.00 C ATOM 84 OH TYR A 5 -7.661 -31.724 -3.835 1.00 0.00 O ATOM 0 H TYR A 5 -2.637 -36.498 -3.846 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.301 -33.826 -3.064 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.812 -36.232 -2.199 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -3.464 -35.120 -0.891 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.521 -34.959 -4.507 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.000 -33.397 -0.535 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.311 -33.446 -5.318 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.788 -31.882 -1.347 1.00 0.00 H new ATOM 0 HH TYR A 5 -8.000 -31.189 -3.087 1.00 0.00 H new ATOM 94 N VAL A 6 -0.465 -35.998 -1.460 1.00 0.00 N ATOM 95 CA VAL A 6 0.619 -36.137 -0.497 1.00 0.00 C ATOM 96 C VAL A 6 1.917 -35.573 -1.067 1.00 0.00 C ATOM 97 O VAL A 6 2.890 -35.372 -0.340 1.00 0.00 O ATOM 98 CB VAL A 6 0.813 -37.610 -0.138 1.00 0.00 C ATOM 99 CG1 VAL A 6 1.974 -37.749 0.849 1.00 0.00 C ATOM 100 CG2 VAL A 6 -0.467 -38.149 0.503 1.00 0.00 C ATOM 0 H VAL A 6 -0.669 -36.841 -1.996 1.00 0.00 H new ATOM 0 HA VAL A 6 0.357 -35.577 0.401 1.00 0.00 H new ATOM 0 HB VAL A 6 1.036 -38.177 -1.042 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.111 -38.800 1.104 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.887 -37.364 0.394 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.753 -37.182 1.753 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.331 -39.200 0.760 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.689 -37.580 1.406 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.295 -38.052 -0.200 1.00 0.00 H new ATOM 110 N THR A 7 1.922 -35.321 -2.372 1.00 0.00 N ATOM 111 CA THR A 7 3.106 -34.779 -3.029 1.00 0.00 C ATOM 112 C THR A 7 3.029 -33.256 -3.098 1.00 0.00 C ATOM 113 O THR A 7 4.048 -32.569 -3.020 1.00 0.00 O ATOM 114 CB THR A 7 3.228 -35.350 -4.444 1.00 0.00 C ATOM 115 OG1 THR A 7 3.720 -36.681 -4.374 1.00 0.00 O ATOM 116 CG2 THR A 7 4.193 -34.489 -5.262 1.00 0.00 C ATOM 0 H THR A 7 1.127 -35.482 -2.991 1.00 0.00 H new ATOM 0 HA THR A 7 3.983 -35.063 -2.447 1.00 0.00 H new ATOM 0 HB THR A 7 2.249 -35.349 -4.923 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.029 -37.302 -4.687 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.279 -34.896 -6.269 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.815 -33.468 -5.314 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.173 -34.489 -4.786 1.00 0.00 H new ATOM 124 N ASP A 8 1.814 -32.736 -3.245 1.00 0.00 N ATOM 125 CA ASP A 8 1.617 -31.292 -3.324 1.00 0.00 C ATOM 126 C ASP A 8 2.102 -30.616 -2.049 1.00 0.00 C ATOM 127 O ASP A 8 2.401 -29.422 -2.038 1.00 0.00 O ATOM 128 CB ASP A 8 0.137 -30.975 -3.546 1.00 0.00 C ATOM 129 CG ASP A 8 -0.633 -31.136 -2.241 1.00 0.00 C ATOM 130 OD1 ASP A 8 -0.277 -30.473 -1.281 1.00 0.00 O ATOM 131 OD2 ASP A 8 -1.569 -31.918 -2.222 1.00 0.00 O ATOM 0 H ASP A 8 0.958 -33.287 -3.311 1.00 0.00 H new ATOM 0 HA ASP A 8 2.196 -30.911 -4.165 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.027 -29.957 -3.919 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.276 -31.639 -4.305 1.00 0.00 H new ATOM 136 N TYR A 9 2.177 -31.393 -0.982 1.00 0.00 N ATOM 137 CA TYR A 9 2.629 -30.876 0.305 1.00 0.00 C ATOM 138 C TYR A 9 4.089 -30.441 0.222 1.00 0.00 C ATOM 139 O TYR A 9 4.510 -29.511 0.911 1.00 0.00 O ATOM 140 CB TYR A 9 2.473 -31.952 1.382 1.00 0.00 C ATOM 141 CG TYR A 9 3.426 -31.674 2.520 1.00 0.00 C ATOM 142 CD1 TYR A 9 3.361 -30.454 3.204 1.00 0.00 C ATOM 143 CD2 TYR A 9 4.374 -32.634 2.891 1.00 0.00 C ATOM 144 CE1 TYR A 9 4.245 -30.196 4.259 1.00 0.00 C ATOM 145 CE2 TYR A 9 5.257 -32.376 3.945 1.00 0.00 C ATOM 146 CZ TYR A 9 5.193 -31.157 4.630 1.00 0.00 C ATOM 147 OH TYR A 9 6.064 -30.902 5.669 1.00 0.00 O ATOM 0 H TYR A 9 1.932 -32.383 -0.978 1.00 0.00 H new ATOM 0 HA TYR A 9 2.019 -30.011 0.566 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.447 -31.967 1.749 1.00 0.00 H new ATOM 0 HB3 TYR A 9 2.674 -32.936 0.959 1.00 0.00 H new ATOM 0 HD1 TYR A 9 2.630 -29.713 2.918 1.00 0.00 H new ATOM 0 HD2 TYR A 9 4.424 -33.575 2.363 1.00 0.00 H new ATOM 0 HE1 TYR A 9 4.195 -29.255 4.787 1.00 0.00 H new ATOM 0 HE2 TYR A 9 5.988 -33.118 4.230 1.00 0.00 H new ATOM 0 HH TYR A 9 6.655 -31.673 5.797 1.00 0.00 H new ATOM 157 N LEU A 10 4.854 -31.120 -0.625 1.00 0.00 N ATOM 158 CA LEU A 10 6.266 -30.799 -0.792 1.00 0.00 C ATOM 159 C LEU A 10 6.461 -29.847 -1.968 1.00 0.00 C ATOM 160 O LEU A 10 7.371 -30.023 -2.777 1.00 0.00 O ATOM 161 CB LEU A 10 7.066 -32.081 -1.034 1.00 0.00 C ATOM 162 CG LEU A 10 7.173 -32.870 0.272 1.00 0.00 C ATOM 163 CD1 LEU A 10 7.167 -34.369 -0.036 1.00 0.00 C ATOM 164 CD2 LEU A 10 8.475 -32.501 0.984 1.00 0.00 C ATOM 0 H LEU A 10 4.523 -31.892 -1.204 1.00 0.00 H new ATOM 0 HA LEU A 10 6.621 -30.314 0.117 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.580 -32.687 -1.798 1.00 0.00 H new ATOM 0 HB3 LEU A 10 8.061 -31.837 -1.406 1.00 0.00 H new ATOM 0 HG LEU A 10 6.326 -32.628 0.914 1.00 0.00 H new ATOM 0 HD11 LEU A 10 7.243 -34.932 0.894 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.239 -34.632 -0.544 1.00 0.00 H new ATOM 0 HD13 LEU A 10 8.014 -34.612 -0.678 1.00 0.00 H new ATOM 0 HD21 LEU A 10 8.552 -33.063 1.915 1.00 0.00 H new ATOM 0 HD22 LEU A 10 9.322 -32.744 0.342 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.480 -31.433 1.203 1.00 0.00 H new ATOM 176 N ASP A 11 5.599 -28.838 -2.055 1.00 0.00 N ATOM 177 CA ASP A 11 5.684 -27.869 -3.134 1.00 0.00 C ATOM 178 C ASP A 11 5.601 -26.451 -2.584 1.00 0.00 C ATOM 179 O ASP A 11 4.674 -26.108 -1.851 1.00 0.00 O ATOM 180 CB ASP A 11 4.548 -28.098 -4.132 1.00 0.00 C ATOM 181 CG ASP A 11 5.014 -27.752 -5.542 1.00 0.00 C ATOM 182 OD1 ASP A 11 5.266 -26.586 -5.792 1.00 0.00 O ATOM 183 OD2 ASP A 11 5.113 -28.661 -6.351 1.00 0.00 O ATOM 0 H ASP A 11 4.840 -28.674 -1.394 1.00 0.00 H new ATOM 0 HA ASP A 11 6.642 -27.997 -3.639 1.00 0.00 H new ATOM 0 HB2 ASP A 11 4.223 -29.138 -4.093 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.688 -27.484 -3.864 1.00 0.00 H new ATOM 188 N VAL A 12 6.576 -25.632 -2.950 1.00 0.00 N ATOM 189 CA VAL A 12 6.618 -24.247 -2.499 1.00 0.00 C ATOM 190 C VAL A 12 6.781 -23.305 -3.688 1.00 0.00 C ATOM 191 O VAL A 12 7.837 -22.703 -3.877 1.00 0.00 O ATOM 192 CB VAL A 12 7.781 -24.048 -1.527 1.00 0.00 C ATOM 193 CG1 VAL A 12 7.508 -22.828 -0.645 1.00 0.00 C ATOM 194 CG2 VAL A 12 7.928 -25.291 -0.647 1.00 0.00 C ATOM 0 H VAL A 12 7.349 -25.902 -3.558 1.00 0.00 H new ATOM 0 HA VAL A 12 5.680 -24.020 -1.992 1.00 0.00 H new ATOM 0 HB VAL A 12 8.701 -23.890 -2.090 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.338 -22.687 0.048 1.00 0.00 H new ATOM 0 HG12 VAL A 12 7.404 -21.942 -1.271 1.00 0.00 H new ATOM 0 HG13 VAL A 12 6.588 -22.985 -0.082 1.00 0.00 H new ATOM 0 HG21 VAL A 12 8.757 -25.150 0.046 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.008 -25.450 -0.085 1.00 0.00 H new ATOM 0 HG23 VAL A 12 8.124 -26.160 -1.275 1.00 0.00 H new ATOM 204 N PRO A 13 5.756 -23.175 -4.486 1.00 0.00 N ATOM 205 CA PRO A 13 5.773 -22.293 -5.688 1.00 0.00 C ATOM 206 C PRO A 13 5.690 -20.814 -5.321 1.00 0.00 C ATOM 207 O PRO A 13 4.937 -20.426 -4.428 1.00 0.00 O ATOM 208 CB PRO A 13 4.538 -22.729 -6.474 1.00 0.00 C ATOM 209 CG PRO A 13 3.601 -23.295 -5.459 1.00 0.00 C ATOM 210 CD PRO A 13 4.463 -23.859 -4.326 1.00 0.00 C ATOM 0 HA PRO A 13 6.700 -22.391 -6.252 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.087 -21.886 -6.997 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.795 -23.472 -7.229 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.926 -22.525 -5.085 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.981 -24.076 -5.899 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.022 -23.655 -3.350 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.571 -24.941 -4.408 1.00 0.00 H new ATOM 218 N SER A 14 6.469 -19.995 -6.018 1.00 0.00 N ATOM 219 CA SER A 14 6.478 -18.559 -5.765 1.00 0.00 C ATOM 220 C SER A 14 5.140 -17.939 -6.146 1.00 0.00 C ATOM 221 O SER A 14 4.868 -16.782 -5.822 1.00 0.00 O ATOM 222 CB SER A 14 7.599 -17.890 -6.558 1.00 0.00 C ATOM 223 OG SER A 14 7.330 -18.011 -7.947 1.00 0.00 O ATOM 0 H SER A 14 7.100 -20.299 -6.760 1.00 0.00 H new ATOM 0 HA SER A 14 6.648 -18.401 -4.700 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.678 -16.839 -6.282 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.556 -18.355 -6.320 1.00 0.00 H new ATOM 0 HG SER A 14 8.047 -17.581 -8.458 1.00 0.00 H new ATOM 229 N ASN A 15 4.309 -18.710 -6.836 1.00 0.00 N ATOM 230 CA ASN A 15 3.006 -18.211 -7.252 1.00 0.00 C ATOM 231 C ASN A 15 2.236 -17.704 -6.041 1.00 0.00 C ATOM 232 O ASN A 15 1.427 -16.782 -6.149 1.00 0.00 O ATOM 233 CB ASN A 15 2.211 -19.324 -7.937 1.00 0.00 C ATOM 234 CG ASN A 15 3.146 -20.212 -8.748 1.00 0.00 C ATOM 235 OD1 ASN A 15 4.367 -20.083 -8.651 1.00 0.00 O ATOM 236 ND2 ASN A 15 2.644 -21.112 -9.548 1.00 0.00 N ATOM 0 H ASN A 15 4.510 -19.670 -7.116 1.00 0.00 H new ATOM 0 HA ASN A 15 3.151 -17.392 -7.956 1.00 0.00 H new ATOM 0 HB2 ASN A 15 1.688 -19.920 -7.190 1.00 0.00 H new ATOM 0 HB3 ASN A 15 1.452 -18.891 -8.588 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.263 -21.711 -10.095 1.00 0.00 H new ATOM 0 HD22 ASN A 15 1.632 -21.217 -9.627 1.00 0.00 H new ATOM 243 N ILE A 16 2.503 -18.300 -4.882 1.00 0.00 N ATOM 244 CA ILE A 16 1.837 -17.880 -3.656 1.00 0.00 C ATOM 245 C ILE A 16 2.460 -16.597 -3.147 1.00 0.00 C ATOM 246 O ILE A 16 1.858 -15.852 -2.379 1.00 0.00 O ATOM 247 CB ILE A 16 1.939 -18.973 -2.590 1.00 0.00 C ATOM 248 CG1 ILE A 16 1.800 -20.346 -3.250 1.00 0.00 C ATOM 249 CG2 ILE A 16 0.821 -18.789 -1.563 1.00 0.00 C ATOM 250 CD1 ILE A 16 2.122 -21.439 -2.230 1.00 0.00 C ATOM 0 H ILE A 16 3.167 -19.065 -4.768 1.00 0.00 H new ATOM 0 HA ILE A 16 0.783 -17.705 -3.872 1.00 0.00 H new ATOM 0 HB ILE A 16 2.907 -18.904 -2.093 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.787 -20.477 -3.631 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.474 -20.421 -4.103 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.893 -19.567 -0.803 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.918 -17.811 -1.091 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.146 -18.857 -2.062 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.023 -22.417 -2.701 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.143 -21.312 -1.870 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.430 -21.369 -1.391 1.00 0.00 H new ATOM 262 N ALA A 17 3.672 -16.359 -3.602 1.00 0.00 N ATOM 263 CA ALA A 17 4.418 -15.164 -3.227 1.00 0.00 C ATOM 264 C ALA A 17 3.908 -13.952 -3.998 1.00 0.00 C ATOM 265 O ALA A 17 4.044 -12.814 -3.553 1.00 0.00 O ATOM 266 CB ALA A 17 5.901 -15.366 -3.527 1.00 0.00 C ATOM 0 H ALA A 17 4.170 -16.981 -4.239 1.00 0.00 H new ATOM 0 HA ALA A 17 4.279 -14.990 -2.160 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.455 -14.470 -3.245 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.275 -16.217 -2.958 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.034 -15.555 -4.592 1.00 0.00 H new ATOM 272 N LYS A 18 3.318 -14.217 -5.157 1.00 0.00 N ATOM 273 CA LYS A 18 2.778 -13.159 -6.002 1.00 0.00 C ATOM 274 C LYS A 18 1.340 -12.895 -5.607 1.00 0.00 C ATOM 275 O LYS A 18 0.834 -11.778 -5.728 1.00 0.00 O ATOM 276 CB LYS A 18 2.844 -13.577 -7.476 1.00 0.00 C ATOM 277 CG LYS A 18 3.708 -12.587 -8.266 1.00 0.00 C ATOM 278 CD LYS A 18 2.869 -11.364 -8.643 1.00 0.00 C ATOM 279 CE LYS A 18 3.759 -10.120 -8.660 1.00 0.00 C ATOM 280 NZ LYS A 18 4.092 -9.731 -7.260 1.00 0.00 N ATOM 0 H LYS A 18 3.201 -15.158 -5.534 1.00 0.00 H new ATOM 0 HA LYS A 18 3.368 -12.252 -5.869 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.260 -14.581 -7.559 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.839 -13.612 -7.898 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.567 -12.282 -7.669 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.098 -13.065 -9.165 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.412 -11.511 -9.622 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.056 -11.233 -7.928 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.672 -10.320 -9.221 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.248 -9.300 -9.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.778 -8.949 -7.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.227 -9.427 -6.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.504 -10.546 -6.762 1.00 0.00 H new ATOM 294 N ILE A 19 0.701 -13.937 -5.109 1.00 0.00 N ATOM 295 CA ILE A 19 -0.676 -13.838 -4.660 1.00 0.00 C ATOM 296 C ILE A 19 -0.685 -13.377 -3.213 1.00 0.00 C ATOM 297 O ILE A 19 -1.693 -12.888 -2.704 1.00 0.00 O ATOM 298 CB ILE A 19 -1.367 -15.197 -4.778 1.00 0.00 C ATOM 299 CG1 ILE A 19 -1.758 -15.443 -6.237 1.00 0.00 C ATOM 300 CG2 ILE A 19 -2.623 -15.210 -3.904 1.00 0.00 C ATOM 301 CD1 ILE A 19 -2.411 -16.821 -6.366 1.00 0.00 C ATOM 0 H ILE A 19 1.114 -14.864 -5.005 1.00 0.00 H new ATOM 0 HA ILE A 19 -1.214 -13.122 -5.281 1.00 0.00 H new ATOM 0 HB ILE A 19 -0.687 -15.981 -4.446 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.447 -14.669 -6.575 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.876 -15.386 -6.875 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -3.115 -16.179 -3.989 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.345 -15.034 -2.865 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -3.305 -14.427 -4.235 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -2.689 -16.996 -7.405 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -1.707 -17.589 -6.045 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -3.302 -16.861 -5.740 1.00 0.00 H new ATOM 313 N ILE A 20 0.461 -13.542 -2.559 1.00 0.00 N ATOM 314 CA ILE A 20 0.598 -13.140 -1.162 1.00 0.00 C ATOM 315 C ILE A 20 0.969 -11.664 -1.058 1.00 0.00 C ATOM 316 O ILE A 20 0.318 -10.899 -0.346 1.00 0.00 O ATOM 317 CB ILE A 20 1.673 -13.984 -0.475 1.00 0.00 C ATOM 318 CG1 ILE A 20 1.076 -15.334 -0.064 1.00 0.00 C ATOM 319 CG2 ILE A 20 2.181 -13.251 0.767 1.00 0.00 C ATOM 320 CD1 ILE A 20 0.414 -15.206 1.310 1.00 0.00 C ATOM 0 H ILE A 20 1.302 -13.948 -2.969 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.361 -13.298 -0.668 1.00 0.00 H new ATOM 0 HB ILE A 20 2.502 -14.148 -1.164 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.344 -15.659 -0.803 1.00 0.00 H new ATOM 0 HG13 ILE A 20 1.857 -16.094 -0.033 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.947 -13.852 1.257 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.606 -12.291 0.474 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.353 -13.087 1.457 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.010 -16.167 1.601 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.158 -14.901 2.045 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.378 -14.459 1.264 1.00 0.00 H new ATOM 332 N ILE A 21 2.022 -11.270 -1.770 1.00 0.00 N ATOM 333 CA ILE A 21 2.474 -9.883 -1.746 1.00 0.00 C ATOM 334 C ILE A 21 1.712 -9.046 -2.769 1.00 0.00 C ATOM 335 O ILE A 21 1.391 -7.884 -2.516 1.00 0.00 O ATOM 336 CB ILE A 21 3.973 -9.818 -2.042 1.00 0.00 C ATOM 337 CG1 ILE A 21 4.488 -8.404 -1.763 1.00 0.00 C ATOM 338 CG2 ILE A 21 4.222 -10.168 -3.511 1.00 0.00 C ATOM 339 CD1 ILE A 21 5.833 -8.202 -2.462 1.00 0.00 C ATOM 0 H ILE A 21 2.574 -11.887 -2.366 1.00 0.00 H new ATOM 0 HA ILE A 21 2.281 -9.477 -0.753 1.00 0.00 H new ATOM 0 HB ILE A 21 4.498 -10.530 -1.405 1.00 0.00 H new ATOM 0 HG12 ILE A 21 3.768 -7.667 -2.118 1.00 0.00 H new ATOM 0 HG13 ILE A 21 4.598 -8.251 -0.689 1.00 0.00 H new ATOM 0 HG21 ILE A 21 5.291 -10.121 -3.720 1.00 0.00 H new ATOM 0 HG22 ILE A 21 3.857 -11.175 -3.712 1.00 0.00 H new ATOM 0 HG23 ILE A 21 3.696 -9.457 -4.149 1.00 0.00 H new ATOM 0 HD11 ILE A 21 6.199 -7.195 -2.263 1.00 0.00 H new ATOM 0 HD12 ILE A 21 6.552 -8.930 -2.086 1.00 0.00 H new ATOM 0 HD13 ILE A 21 5.709 -8.337 -3.536 1.00 0.00 H new ATOM 351 N GLY A 22 1.423 -9.641 -3.922 1.00 0.00 N ATOM 352 CA GLY A 22 0.696 -8.933 -4.970 1.00 0.00 C ATOM 353 C GLY A 22 -0.351 -8.003 -4.368 1.00 0.00 C ATOM 354 O GLY A 22 -0.368 -6.801 -4.643 1.00 0.00 O ATOM 0 H GLY A 22 1.678 -10.601 -4.153 1.00 0.00 H new ATOM 0 HA2 GLY A 22 1.394 -8.357 -5.578 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.213 -9.651 -5.633 1.00 0.00 H new ATOM 358 N PRO A 23 -1.216 -8.540 -3.551 1.00 0.00 N ATOM 359 CA PRO A 23 -2.290 -7.751 -2.886 1.00 0.00 C ATOM 360 C PRO A 23 -1.726 -6.543 -2.146 1.00 0.00 C ATOM 361 O PRO A 23 -2.383 -5.509 -2.030 1.00 0.00 O ATOM 362 CB PRO A 23 -2.928 -8.742 -1.907 1.00 0.00 C ATOM 363 CG PRO A 23 -2.588 -10.098 -2.431 1.00 0.00 C ATOM 364 CD PRO A 23 -1.262 -9.959 -3.175 1.00 0.00 C ATOM 0 HA PRO A 23 -3.003 -7.345 -3.603 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -2.539 -8.602 -0.898 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -4.008 -8.601 -1.854 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -2.502 -10.817 -1.617 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -3.370 -10.463 -3.097 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -0.418 -10.232 -2.542 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -1.226 -10.606 -4.051 1.00 0.00 H new ATOM 372 N LEU A 24 -0.497 -6.680 -1.656 1.00 0.00 N ATOM 373 CA LEU A 24 0.151 -5.589 -0.939 1.00 0.00 C ATOM 374 C LEU A 24 0.731 -4.589 -1.925 1.00 0.00 C ATOM 375 O LEU A 24 0.646 -3.378 -1.718 1.00 0.00 O ATOM 376 CB LEU A 24 1.259 -6.131 -0.034 1.00 0.00 C ATOM 377 CG LEU A 24 0.735 -6.261 1.398 1.00 0.00 C ATOM 378 CD1 LEU A 24 -0.396 -7.290 1.436 1.00 0.00 C ATOM 379 CD2 LEU A 24 1.869 -6.717 2.317 1.00 0.00 C ATOM 0 H LEU A 24 0.065 -7.527 -1.741 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.594 -5.088 -0.320 1.00 0.00 H new ATOM 0 HB2 LEU A 24 1.597 -7.101 -0.398 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.121 -5.464 -0.058 1.00 0.00 H new ATOM 0 HG LEU A 24 0.359 -5.295 1.736 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.769 -7.383 2.456 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.205 -6.966 0.781 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.021 -8.256 1.098 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.496 -6.810 3.337 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.245 -7.683 1.979 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.675 -5.984 2.291 1.00 0.00 H new ATOM 391 N ILE A 25 1.298 -5.100 -3.008 1.00 0.00 N ATOM 392 CA ILE A 25 1.863 -4.234 -4.030 1.00 0.00 C ATOM 393 C ILE A 25 0.831 -3.183 -4.414 1.00 0.00 C ATOM 394 O ILE A 25 1.173 -2.052 -4.757 1.00 0.00 O ATOM 395 CB ILE A 25 2.256 -5.050 -5.264 1.00 0.00 C ATOM 396 CG1 ILE A 25 3.192 -6.187 -4.845 1.00 0.00 C ATOM 397 CG2 ILE A 25 2.972 -4.143 -6.270 1.00 0.00 C ATOM 398 CD1 ILE A 25 3.664 -6.944 -6.089 1.00 0.00 C ATOM 0 H ILE A 25 1.378 -6.099 -3.200 1.00 0.00 H new ATOM 0 HA ILE A 25 2.757 -3.750 -3.637 1.00 0.00 H new ATOM 0 HB ILE A 25 1.361 -5.467 -5.725 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.049 -5.786 -4.303 1.00 0.00 H new ATOM 0 HG13 ILE A 25 2.676 -6.866 -4.167 1.00 0.00 H new ATOM 0 HG21 ILE A 25 3.252 -4.724 -7.149 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.306 -3.333 -6.568 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.868 -3.726 -5.810 1.00 0.00 H new ATOM 0 HD11 ILE A 25 4.330 -7.754 -5.791 1.00 0.00 H new ATOM 0 HD12 ILE A 25 2.802 -7.358 -6.612 1.00 0.00 H new ATOM 0 HD13 ILE A 25 4.196 -6.261 -6.751 1.00 0.00 H new ATOM 410 N PHE A 26 -0.438 -3.578 -4.355 1.00 0.00 N ATOM 411 CA PHE A 26 -1.528 -2.672 -4.698 1.00 0.00 C ATOM 412 C PHE A 26 -1.533 -1.460 -3.773 1.00 0.00 C ATOM 413 O PHE A 26 -1.607 -0.319 -4.227 1.00 0.00 O ATOM 414 CB PHE A 26 -2.867 -3.404 -4.591 1.00 0.00 C ATOM 415 CG PHE A 26 -3.777 -2.960 -5.712 1.00 0.00 C ATOM 416 CD1 PHE A 26 -3.471 -3.298 -7.036 1.00 0.00 C ATOM 417 CD2 PHE A 26 -4.924 -2.211 -5.428 1.00 0.00 C ATOM 418 CE1 PHE A 26 -4.313 -2.886 -8.075 1.00 0.00 C ATOM 419 CE2 PHE A 26 -5.767 -1.800 -6.468 1.00 0.00 C ATOM 420 CZ PHE A 26 -5.462 -2.138 -7.791 1.00 0.00 C ATOM 0 H PHE A 26 -0.735 -4.513 -4.075 1.00 0.00 H new ATOM 0 HA PHE A 26 -1.381 -2.330 -5.722 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -2.709 -4.481 -4.642 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -3.331 -3.195 -3.627 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -2.586 -3.876 -7.255 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -5.159 -1.950 -4.407 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -4.076 -3.145 -9.096 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -6.653 -1.222 -6.249 1.00 0.00 H new ATOM 0 HZ PHE A 26 -6.113 -1.822 -8.593 1.00 0.00 H new ATOM 430 N VAL A 27 -1.456 -1.717 -2.471 1.00 0.00 N ATOM 431 CA VAL A 27 -1.455 -0.641 -1.487 1.00 0.00 C ATOM 432 C VAL A 27 -0.173 0.180 -1.591 1.00 0.00 C ATOM 433 O VAL A 27 -0.177 1.387 -1.351 1.00 0.00 O ATOM 434 CB VAL A 27 -1.576 -1.222 -0.078 1.00 0.00 C ATOM 435 CG1 VAL A 27 -2.032 -0.128 0.889 1.00 0.00 C ATOM 436 CG2 VAL A 27 -2.603 -2.357 -0.082 1.00 0.00 C ATOM 0 H VAL A 27 -1.394 -2.655 -2.075 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.307 0.009 -1.687 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.607 -1.607 0.240 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.118 -0.543 1.893 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.303 0.682 0.892 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.001 0.258 0.571 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.690 -2.772 0.922 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.571 -1.970 -0.400 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.280 -3.138 -0.771 1.00 0.00 H new ATOM 446 N PHE A 28 0.921 -0.483 -1.948 1.00 0.00 N ATOM 447 CA PHE A 28 2.204 0.196 -2.081 1.00 0.00 C ATOM 448 C PHE A 28 2.196 1.121 -3.293 1.00 0.00 C ATOM 449 O PHE A 28 2.749 2.220 -3.253 1.00 0.00 O ATOM 450 CB PHE A 28 3.328 -0.831 -2.227 1.00 0.00 C ATOM 451 CG PHE A 28 4.498 -0.421 -1.367 1.00 0.00 C ATOM 452 CD1 PHE A 28 4.486 -0.692 0.007 1.00 0.00 C ATOM 453 CD2 PHE A 28 5.595 0.233 -1.941 1.00 0.00 C ATOM 454 CE1 PHE A 28 5.570 -0.310 0.806 1.00 0.00 C ATOM 455 CE2 PHE A 28 6.680 0.614 -1.141 1.00 0.00 C ATOM 456 CZ PHE A 28 6.667 0.342 0.231 1.00 0.00 C ATOM 0 H PHE A 28 0.946 -1.483 -2.149 1.00 0.00 H new ATOM 0 HA PHE A 28 2.373 0.792 -1.184 1.00 0.00 H new ATOM 0 HB2 PHE A 28 2.974 -1.818 -1.931 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.637 -0.902 -3.270 1.00 0.00 H new ATOM 0 HD1 PHE A 28 3.640 -1.196 0.450 1.00 0.00 H new ATOM 0 HD2 PHE A 28 5.605 0.444 -3.000 1.00 0.00 H new ATOM 0 HE1 PHE A 28 5.560 -0.518 1.866 1.00 0.00 H new ATOM 0 HE2 PHE A 28 7.527 1.118 -1.584 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.504 0.635 0.847 1.00 0.00 H new ATOM 466 N LEU A 29 1.562 0.668 -4.369 1.00 0.00 N ATOM 467 CA LEU A 29 1.484 1.463 -5.588 1.00 0.00 C ATOM 468 C LEU A 29 0.565 2.662 -5.379 1.00 0.00 C ATOM 469 O LEU A 29 0.788 3.734 -5.940 1.00 0.00 O ATOM 470 CB LEU A 29 0.954 0.603 -6.740 1.00 0.00 C ATOM 471 CG LEU A 29 1.942 0.641 -7.908 1.00 0.00 C ATOM 472 CD1 LEU A 29 2.212 2.095 -8.302 1.00 0.00 C ATOM 473 CD2 LEU A 29 3.254 -0.028 -7.488 1.00 0.00 C ATOM 0 H LEU A 29 1.098 -0.239 -4.422 1.00 0.00 H new ATOM 0 HA LEU A 29 2.483 1.821 -5.835 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.812 -0.424 -6.404 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.020 0.970 -7.063 1.00 0.00 H new ATOM 0 HG LEU A 29 1.519 0.108 -8.759 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.916 2.122 -9.134 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.278 2.570 -8.601 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.635 2.630 -7.452 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.958 -0.001 -8.319 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.678 0.504 -6.636 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.061 -1.064 -7.209 1.00 0.00 H new ATOM 485 N PHE A 30 -0.467 2.471 -4.566 1.00 0.00 N ATOM 486 CA PHE A 30 -1.415 3.542 -4.284 1.00 0.00 C ATOM 487 C PHE A 30 -0.809 4.551 -3.314 1.00 0.00 C ATOM 488 O PHE A 30 -1.009 5.758 -3.454 1.00 0.00 O ATOM 489 CB PHE A 30 -2.697 2.960 -3.685 1.00 0.00 C ATOM 490 CG PHE A 30 -3.546 4.078 -3.128 1.00 0.00 C ATOM 491 CD1 PHE A 30 -3.324 4.543 -1.826 1.00 0.00 C ATOM 492 CD2 PHE A 30 -4.556 4.647 -3.912 1.00 0.00 C ATOM 493 CE1 PHE A 30 -4.111 5.578 -1.308 1.00 0.00 C ATOM 494 CE2 PHE A 30 -5.343 5.683 -3.394 1.00 0.00 C ATOM 495 CZ PHE A 30 -5.122 6.148 -2.093 1.00 0.00 C ATOM 0 H PHE A 30 -0.668 1.590 -4.093 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.650 4.050 -5.219 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.252 2.413 -4.448 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.452 2.248 -2.897 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.545 4.103 -1.221 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -4.728 4.287 -4.916 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -3.939 5.937 -0.304 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -6.121 6.124 -3.999 1.00 0.00 H new ATOM 0 HZ PHE A 30 -5.731 6.946 -1.694 1.00 0.00 H new ATOM 505 N SER A 31 -0.071 4.048 -2.329 1.00 0.00 N ATOM 506 CA SER A 31 0.557 4.916 -1.339 1.00 0.00 C ATOM 507 C SER A 31 1.655 5.755 -1.976 1.00 0.00 C ATOM 508 O SER A 31 1.828 6.929 -1.647 1.00 0.00 O ATOM 509 CB SER A 31 1.147 4.074 -0.206 1.00 0.00 C ATOM 510 OG SER A 31 2.437 3.614 -0.587 1.00 0.00 O ATOM 0 H SER A 31 0.106 3.052 -2.195 1.00 0.00 H new ATOM 0 HA SER A 31 -0.205 5.584 -0.937 1.00 0.00 H new ATOM 0 HB2 SER A 31 1.214 4.667 0.706 1.00 0.00 H new ATOM 0 HB3 SER A 31 0.496 3.227 0.011 1.00 0.00 H new ATOM 0 HG SER A 31 2.367 3.088 -1.411 1.00 0.00 H new ATOM 516 N VAL A 32 2.395 5.142 -2.887 1.00 0.00 N ATOM 517 CA VAL A 32 3.480 5.836 -3.572 1.00 0.00 C ATOM 518 C VAL A 32 2.927 6.917 -4.493 1.00 0.00 C ATOM 519 O VAL A 32 3.494 8.004 -4.601 1.00 0.00 O ATOM 520 CB VAL A 32 4.305 4.840 -4.388 1.00 0.00 C ATOM 521 CG1 VAL A 32 5.414 5.585 -5.132 1.00 0.00 C ATOM 522 CG2 VAL A 32 4.929 3.805 -3.449 1.00 0.00 C ATOM 0 H VAL A 32 2.267 4.170 -3.170 1.00 0.00 H new ATOM 0 HA VAL A 32 4.117 6.305 -2.822 1.00 0.00 H new ATOM 0 HB VAL A 32 3.659 4.337 -5.107 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.002 4.875 -5.714 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.971 6.323 -5.801 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.060 6.088 -4.413 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.517 3.095 -4.030 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.575 4.309 -2.730 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.140 3.273 -2.917 1.00 0.00 H new ATOM 532 N VAL A 33 1.817 6.611 -5.157 1.00 0.00 N ATOM 533 CA VAL A 33 1.198 7.566 -6.067 1.00 0.00 C ATOM 534 C VAL A 33 0.718 8.795 -5.303 1.00 0.00 C ATOM 535 O VAL A 33 1.115 9.919 -5.607 1.00 0.00 O ATOM 536 CB VAL A 33 0.015 6.913 -6.784 1.00 0.00 C ATOM 537 CG1 VAL A 33 -0.958 7.994 -7.257 1.00 0.00 C ATOM 538 CG2 VAL A 33 0.525 6.126 -7.994 1.00 0.00 C ATOM 0 H VAL A 33 1.332 5.717 -5.083 1.00 0.00 H new ATOM 0 HA VAL A 33 1.941 7.875 -6.802 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.497 6.239 -6.097 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.800 7.527 -7.768 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -1.322 8.557 -6.398 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.446 8.669 -7.943 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.317 5.660 -8.506 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.037 6.802 -8.679 1.00 0.00 H new ATOM 0 HG23 VAL A 33 1.219 5.354 -7.660 1.00 0.00 H new ATOM 548 N ILE A 34 -0.137 8.572 -4.310 1.00 0.00 N ATOM 549 CA ILE A 34 -0.668 9.667 -3.506 1.00 0.00 C ATOM 550 C ILE A 34 0.454 10.386 -2.773 1.00 0.00 C ATOM 551 O ILE A 34 0.299 11.528 -2.340 1.00 0.00 O ATOM 552 CB ILE A 34 -1.680 9.130 -2.494 1.00 0.00 C ATOM 553 CG1 ILE A 34 -2.647 10.249 -2.097 1.00 0.00 C ATOM 554 CG2 ILE A 34 -0.943 8.630 -1.250 1.00 0.00 C ATOM 555 CD1 ILE A 34 -3.805 10.303 -3.096 1.00 0.00 C ATOM 0 H ILE A 34 -0.476 7.647 -4.044 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.162 10.374 -4.172 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.238 8.307 -2.941 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.029 10.074 -1.091 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.125 11.205 -2.078 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.665 8.247 -0.529 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.254 7.834 -1.531 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.385 9.452 -0.803 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.493 11.100 -2.813 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.415 10.498 -4.095 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.333 9.349 -3.093 1.00 0.00 H new ATOM 567 N GLY A 35 1.581 9.706 -2.635 1.00 0.00 N ATOM 568 CA GLY A 35 2.729 10.282 -1.947 1.00 0.00 C ATOM 569 C GLY A 35 3.354 11.397 -2.765 1.00 0.00 C ATOM 570 O GLY A 35 3.473 12.531 -2.300 1.00 0.00 O ATOM 0 H GLY A 35 1.727 8.760 -2.987 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.418 10.669 -0.977 1.00 0.00 H new ATOM 0 HA3 GLY A 35 3.471 9.506 -1.758 1.00 0.00 H new ATOM 574 N SER A 36 3.735 11.074 -3.991 1.00 0.00 N ATOM 575 CA SER A 36 4.326 12.064 -4.870 1.00 0.00 C ATOM 576 C SER A 36 3.277 13.104 -5.206 1.00 0.00 C ATOM 577 O SER A 36 3.590 14.253 -5.519 1.00 0.00 O ATOM 578 CB SER A 36 4.839 11.404 -6.151 1.00 0.00 C ATOM 579 OG SER A 36 5.637 12.335 -6.870 1.00 0.00 O ATOM 0 H SER A 36 3.646 10.142 -4.395 1.00 0.00 H new ATOM 0 HA SER A 36 5.171 12.537 -4.369 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.424 10.517 -5.908 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.001 11.075 -6.765 1.00 0.00 H new ATOM 0 HG SER A 36 5.969 11.916 -7.691 1.00 0.00 H new ATOM 585 N ILE A 37 2.023 12.680 -5.128 1.00 0.00 N ATOM 586 CA ILE A 37 0.908 13.576 -5.414 1.00 0.00 C ATOM 587 C ILE A 37 0.723 14.555 -4.260 1.00 0.00 C ATOM 588 O ILE A 37 0.453 15.739 -4.467 1.00 0.00 O ATOM 589 CB ILE A 37 -0.375 12.760 -5.651 1.00 0.00 C ATOM 590 CG1 ILE A 37 -0.900 13.033 -7.064 1.00 0.00 C ATOM 591 CG2 ILE A 37 -1.454 13.141 -4.631 1.00 0.00 C ATOM 592 CD1 ILE A 37 -1.933 11.970 -7.442 1.00 0.00 C ATOM 0 H ILE A 37 1.752 11.731 -4.872 1.00 0.00 H new ATOM 0 HA ILE A 37 1.124 14.145 -6.318 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.140 11.702 -5.537 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.350 14.025 -7.110 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.076 13.023 -7.777 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -2.353 12.553 -4.816 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.090 12.940 -3.624 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.688 14.201 -4.728 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -2.305 12.166 -8.448 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -1.468 10.984 -7.413 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -2.762 12.001 -6.735 1.00 0.00 H new ATOM 604 N TYR A 38 0.870 14.045 -3.041 1.00 0.00 N ATOM 605 CA TYR A 38 0.718 14.872 -1.849 1.00 0.00 C ATOM 606 C TYR A 38 1.771 15.979 -1.814 1.00 0.00 C ATOM 607 O TYR A 38 1.453 17.142 -1.567 1.00 0.00 O ATOM 608 CB TYR A 38 0.845 14.007 -0.594 1.00 0.00 C ATOM 609 CG TYR A 38 0.858 14.891 0.629 1.00 0.00 C ATOM 610 CD1 TYR A 38 -0.348 15.348 1.176 1.00 0.00 C ATOM 611 CD2 TYR A 38 2.074 15.255 1.217 1.00 0.00 C ATOM 612 CE1 TYR A 38 -0.336 16.168 2.310 1.00 0.00 C ATOM 613 CE2 TYR A 38 2.087 16.075 2.351 1.00 0.00 C ATOM 614 CZ TYR A 38 0.882 16.531 2.898 1.00 0.00 C ATOM 615 OH TYR A 38 0.894 17.340 4.015 1.00 0.00 O ATOM 0 H TYR A 38 1.093 13.068 -2.853 1.00 0.00 H new ATOM 0 HA TYR A 38 -0.270 15.332 -1.879 1.00 0.00 H new ATOM 0 HB2 TYR A 38 0.014 13.304 -0.539 1.00 0.00 H new ATOM 0 HB3 TYR A 38 1.760 13.416 -0.638 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -1.287 15.067 0.722 1.00 0.00 H new ATOM 0 HD2 TYR A 38 3.004 14.903 0.795 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.266 16.521 2.731 1.00 0.00 H new ATOM 0 HE2 TYR A 38 3.026 16.356 2.804 1.00 0.00 H new ATOM 0 HH TYR A 38 1.820 17.495 4.297 1.00 0.00 H new ATOM 625 N LEU A 39 3.025 15.609 -2.055 1.00 0.00 N ATOM 626 CA LEU A 39 4.115 16.577 -2.042 1.00 0.00 C ATOM 627 C LEU A 39 3.714 17.854 -2.776 1.00 0.00 C ATOM 628 O LEU A 39 3.931 18.959 -2.281 1.00 0.00 O ATOM 629 CB LEU A 39 5.355 15.975 -2.707 1.00 0.00 C ATOM 630 CG LEU A 39 6.360 15.559 -1.633 1.00 0.00 C ATOM 631 CD1 LEU A 39 7.420 14.646 -2.252 1.00 0.00 C ATOM 632 CD2 LEU A 39 7.034 16.806 -1.058 1.00 0.00 C ATOM 0 H LEU A 39 3.310 14.651 -2.260 1.00 0.00 H new ATOM 0 HA LEU A 39 4.340 16.825 -1.005 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.074 15.112 -3.311 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.808 16.702 -3.381 1.00 0.00 H new ATOM 0 HG LEU A 39 5.842 15.025 -0.837 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.137 14.349 -1.486 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.940 13.758 -2.663 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.940 15.179 -3.048 1.00 0.00 H new ATOM 0 HD21 LEU A 39 7.751 16.511 -0.292 1.00 0.00 H new ATOM 0 HD22 LEU A 39 7.553 17.339 -1.855 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.279 17.457 -0.617 1.00 0.00 H new ATOM 644 N PHE A 40 3.129 17.694 -3.959 1.00 0.00 N ATOM 645 CA PHE A 40 2.706 18.844 -4.749 1.00 0.00 C ATOM 646 C PHE A 40 1.586 19.600 -4.039 1.00 0.00 C ATOM 647 O PHE A 40 1.472 20.819 -4.163 1.00 0.00 O ATOM 648 CB PHE A 40 2.220 18.385 -6.125 1.00 0.00 C ATOM 649 CG PHE A 40 2.031 19.587 -7.018 1.00 0.00 C ATOM 650 CD1 PHE A 40 3.138 20.177 -7.640 1.00 0.00 C ATOM 651 CD2 PHE A 40 0.750 20.113 -7.223 1.00 0.00 C ATOM 652 CE1 PHE A 40 2.964 21.294 -8.467 1.00 0.00 C ATOM 653 CE2 PHE A 40 0.576 21.228 -8.052 1.00 0.00 C ATOM 654 CZ PHE A 40 1.683 21.818 -8.673 1.00 0.00 C ATOM 0 H PHE A 40 2.939 16.788 -4.388 1.00 0.00 H new ATOM 0 HA PHE A 40 3.560 19.510 -4.870 1.00 0.00 H new ATOM 0 HB2 PHE A 40 2.943 17.700 -6.568 1.00 0.00 H new ATOM 0 HB3 PHE A 40 1.281 17.840 -6.028 1.00 0.00 H new ATOM 0 HD1 PHE A 40 4.126 19.771 -7.482 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -0.104 19.659 -6.742 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.818 21.751 -8.945 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -0.412 21.633 -8.212 1.00 0.00 H new ATOM 0 HZ PHE A 40 1.548 22.678 -9.312 1.00 0.00 H new ATOM 664 N LEU A 41 0.761 18.868 -3.297 1.00 0.00 N ATOM 665 CA LEU A 41 -0.347 19.481 -2.574 1.00 0.00 C ATOM 666 C LEU A 41 0.162 20.235 -1.355 1.00 0.00 C ATOM 667 O LEU A 41 -0.568 21.011 -0.738 1.00 0.00 O ATOM 668 CB LEU A 41 -1.352 18.409 -2.144 1.00 0.00 C ATOM 669 CG LEU A 41 -2.695 18.656 -2.836 1.00 0.00 C ATOM 670 CD1 LEU A 41 -3.665 17.526 -2.493 1.00 0.00 C ATOM 671 CD2 LEU A 41 -3.275 19.990 -2.360 1.00 0.00 C ATOM 0 H LEU A 41 0.838 17.858 -3.181 1.00 0.00 H new ATOM 0 HA LEU A 41 -0.843 20.189 -3.238 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -0.975 17.419 -2.402 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.480 18.430 -1.062 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.546 18.688 -3.915 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -4.620 17.704 -2.987 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -3.252 16.576 -2.833 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.815 17.491 -1.414 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.231 20.167 -2.852 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.423 19.958 -1.281 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.585 20.796 -2.608 1.00 0.00 H new ATOM 683 N ARG A 42 1.418 19.996 -1.018 1.00 0.00 N ATOM 684 CA ARG A 42 2.034 20.651 0.131 1.00 0.00 C ATOM 685 C ARG A 42 2.224 22.140 -0.140 1.00 0.00 C ATOM 686 O ARG A 42 2.605 22.900 0.751 1.00 0.00 O ATOM 687 CB ARG A 42 3.389 20.008 0.436 1.00 0.00 C ATOM 688 CG ARG A 42 3.715 20.182 1.922 1.00 0.00 C ATOM 689 CD ARG A 42 5.103 19.609 2.212 1.00 0.00 C ATOM 690 NE ARG A 42 6.112 20.657 2.113 1.00 0.00 N ATOM 691 CZ ARG A 42 7.245 20.588 2.807 1.00 0.00 C ATOM 692 NH1 ARG A 42 7.466 19.570 3.593 1.00 0.00 N ATOM 693 NH2 ARG A 42 8.134 21.537 2.701 1.00 0.00 N ATOM 0 H ARG A 42 2.033 19.355 -1.520 1.00 0.00 H new ATOM 0 HA ARG A 42 1.375 20.531 0.990 1.00 0.00 H new ATOM 0 HB2 ARG A 42 3.367 18.949 0.179 1.00 0.00 H new ATOM 0 HB3 ARG A 42 4.167 20.467 -0.174 1.00 0.00 H new ATOM 0 HG2 ARG A 42 3.683 21.238 2.191 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.966 19.675 2.531 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.122 19.169 3.209 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.329 18.809 1.507 1.00 0.00 H new ATOM 0 HE ARG A 42 5.946 21.456 1.501 1.00 0.00 H new ATOM 0 HH11 ARG A 42 6.771 18.828 3.675 1.00 0.00 H new ATOM 0 HH12 ARG A 42 8.334 19.516 4.126 1.00 0.00 H new ATOM 0 HH21 ARG A 42 7.960 22.332 2.086 1.00 0.00 H new ATOM 0 HH22 ARG A 42 9.003 21.484 3.233 1.00 0.00 H new ATOM 707 N LYS A 43 1.953 22.550 -1.375 1.00 0.00 N ATOM 708 CA LYS A 43 2.095 23.951 -1.753 1.00 0.00 C ATOM 709 C LYS A 43 0.756 24.515 -2.219 1.00 0.00 C ATOM 710 O LYS A 43 0.686 25.632 -2.733 1.00 0.00 O ATOM 711 CB LYS A 43 3.128 24.089 -2.874 1.00 0.00 C ATOM 712 CG LYS A 43 4.178 22.984 -2.743 1.00 0.00 C ATOM 713 CD LYS A 43 5.282 23.201 -3.780 1.00 0.00 C ATOM 714 CE LYS A 43 6.555 22.483 -3.328 1.00 0.00 C ATOM 715 NZ LYS A 43 7.567 22.528 -4.422 1.00 0.00 N ATOM 0 H LYS A 43 1.636 21.937 -2.126 1.00 0.00 H new ATOM 0 HA LYS A 43 2.431 24.512 -0.881 1.00 0.00 H new ATOM 0 HB2 LYS A 43 2.637 24.025 -3.845 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.606 25.067 -2.823 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.602 22.988 -1.739 1.00 0.00 H new ATOM 0 HG3 LYS A 43 3.714 22.008 -2.889 1.00 0.00 H new ATOM 0 HD2 LYS A 43 4.963 22.822 -4.751 1.00 0.00 H new ATOM 0 HD3 LYS A 43 5.477 24.267 -3.902 1.00 0.00 H new ATOM 0 HE2 LYS A 43 6.953 22.956 -2.430 1.00 0.00 H new ATOM 0 HE3 LYS A 43 6.329 21.448 -3.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 8.432 22.040 -4.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 7.186 22.057 -5.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 7.790 23.518 -4.648 1.00 0.00 H new ATOM 729 N ARG A 44 -0.305 23.735 -2.033 1.00 0.00 N ATOM 730 CA ARG A 44 -1.640 24.164 -2.436 1.00 0.00 C ATOM 731 C ARG A 44 -1.568 25.044 -3.680 1.00 0.00 C ATOM 732 O ARG A 44 -0.698 24.863 -4.532 1.00 0.00 O ATOM 733 CB ARG A 44 -2.304 24.940 -1.298 1.00 0.00 C ATOM 734 CG ARG A 44 -3.757 24.485 -1.150 1.00 0.00 C ATOM 735 CD ARG A 44 -4.543 25.527 -0.352 1.00 0.00 C ATOM 736 NE ARG A 44 -3.649 26.258 0.538 1.00 0.00 N ATOM 737 CZ ARG A 44 -4.036 27.387 1.124 1.00 0.00 C ATOM 738 NH1 ARG A 44 -5.230 27.862 0.901 1.00 0.00 N ATOM 739 NH2 ARG A 44 -3.219 28.022 1.920 1.00 0.00 N ATOM 0 H ARG A 44 -0.267 22.808 -1.608 1.00 0.00 H new ATOM 0 HA ARG A 44 -2.232 23.278 -2.666 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -1.763 24.774 -0.366 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -2.266 26.010 -1.502 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -4.208 24.349 -2.133 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -3.797 23.520 -0.645 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -5.037 26.220 -1.033 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -5.325 25.037 0.228 1.00 0.00 H new ATOM 0 HE ARG A 44 -2.711 25.897 0.714 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -5.867 27.367 0.277 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -5.527 28.728 1.351 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -2.284 27.652 2.092 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -3.515 28.888 2.370 1.00 0.00 H new ATOM 753 N GLN A 45 -2.490 25.997 -3.779 1.00 0.00 N ATOM 754 CA GLN A 45 -2.524 26.900 -4.923 1.00 0.00 C ATOM 755 C GLN A 45 -2.249 26.140 -6.217 1.00 0.00 C ATOM 756 O GLN A 45 -1.210 26.328 -6.850 1.00 0.00 O ATOM 757 CB GLN A 45 -1.479 28.004 -4.748 1.00 0.00 C ATOM 758 CG GLN A 45 -2.137 29.236 -4.123 1.00 0.00 C ATOM 759 CD GLN A 45 -1.087 30.307 -3.852 1.00 0.00 C ATOM 760 OE1 GLN A 45 0.008 30.261 -4.414 1.00 0.00 O ATOM 761 NE2 GLN A 45 -1.355 31.276 -3.019 1.00 0.00 N ATOM 0 H GLN A 45 -3.219 26.163 -3.085 1.00 0.00 H new ATOM 0 HA GLN A 45 -3.518 27.344 -4.980 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.666 27.652 -4.114 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -1.042 28.262 -5.713 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -2.904 29.628 -4.792 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -2.635 28.960 -3.194 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -2.262 31.313 -2.554 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -0.657 31.996 -2.833 1.00 0.00 H new ATOM 770 N PRO A 46 -3.158 25.290 -6.612 1.00 0.00 N ATOM 771 CA PRO A 46 -3.021 24.481 -7.855 1.00 0.00 C ATOM 772 C PRO A 46 -3.339 25.290 -9.109 1.00 0.00 C ATOM 773 O PRO A 46 -2.666 25.163 -10.131 1.00 0.00 O ATOM 774 CB PRO A 46 -4.035 23.356 -7.658 1.00 0.00 C ATOM 775 CG PRO A 46 -5.090 23.926 -6.765 1.00 0.00 C ATOM 776 CD PRO A 46 -4.421 25.010 -5.914 1.00 0.00 C ATOM 0 HA PRO A 46 -2.002 24.125 -8.005 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -4.457 23.036 -8.611 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -3.568 22.481 -7.206 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -5.906 24.346 -7.352 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -5.520 23.150 -6.132 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -5.044 25.902 -5.844 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -4.245 24.664 -4.895 1.00 0.00 H new ATOM 784 N ASP A 47 -4.373 26.114 -9.018 1.00 0.00 N ATOM 785 CA ASP A 47 -4.787 26.938 -10.141 1.00 0.00 C ATOM 786 C ASP A 47 -3.745 28.000 -10.448 1.00 0.00 C ATOM 787 O ASP A 47 -4.074 29.139 -10.780 1.00 0.00 O ATOM 788 CB ASP A 47 -6.136 27.599 -9.849 1.00 0.00 C ATOM 789 CG ASP A 47 -6.514 28.538 -10.990 1.00 0.00 C ATOM 790 OD1 ASP A 47 -6.435 28.114 -12.130 1.00 0.00 O ATOM 791 OD2 ASP A 47 -6.877 29.667 -10.705 1.00 0.00 O ATOM 0 H ASP A 47 -4.940 26.229 -8.178 1.00 0.00 H new ATOM 0 HA ASP A 47 -4.889 26.292 -11.013 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.905 26.836 -9.725 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.083 28.154 -8.912 1.00 0.00 H new ATOM 796 N GLY A 48 -2.489 27.609 -10.334 1.00 0.00 N ATOM 797 CA GLY A 48 -1.381 28.522 -10.598 1.00 0.00 C ATOM 798 C GLY A 48 -1.275 28.832 -12.087 1.00 0.00 C ATOM 799 O GLY A 48 -2.010 28.274 -12.903 1.00 0.00 O ATOM 0 H GLY A 48 -2.206 26.668 -10.061 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -1.525 29.447 -10.039 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -0.449 28.080 -10.247 1.00 0.00 H new ATOM 803 N PRO A 49 -0.376 29.706 -12.449 1.00 0.00 N ATOM 804 CA PRO A 49 -0.163 30.103 -13.870 1.00 0.00 C ATOM 805 C PRO A 49 -0.025 28.890 -14.787 1.00 0.00 C ATOM 806 O PRO A 49 1.013 28.229 -14.807 1.00 0.00 O ATOM 807 CB PRO A 49 1.136 30.912 -13.833 1.00 0.00 C ATOM 808 CG PRO A 49 1.242 31.428 -12.436 1.00 0.00 C ATOM 809 CD PRO A 49 0.537 30.412 -11.538 1.00 0.00 C ATOM 0 HA PRO A 49 -1.006 30.667 -14.269 1.00 0.00 H new ATOM 0 HB2 PRO A 49 1.994 30.290 -14.088 1.00 0.00 H new ATOM 0 HB3 PRO A 49 1.110 31.730 -14.553 1.00 0.00 H new ATOM 0 HG2 PRO A 49 2.286 31.544 -12.144 1.00 0.00 H new ATOM 0 HG3 PRO A 49 0.776 32.410 -12.350 1.00 0.00 H new ATOM 0 HD2 PRO A 49 1.248 29.727 -11.075 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -0.006 30.902 -10.730 1.00 0.00 H new ATOM 817 N LEU A 50 -1.081 28.602 -15.540 1.00 0.00 N ATOM 818 CA LEU A 50 -1.072 27.464 -16.452 1.00 0.00 C ATOM 819 C LEU A 50 -0.131 27.719 -17.626 1.00 0.00 C ATOM 820 O LEU A 50 -0.501 27.525 -18.784 1.00 0.00 O ATOM 821 CB LEU A 50 -2.485 27.204 -16.976 1.00 0.00 C ATOM 822 CG LEU A 50 -3.436 27.001 -15.796 1.00 0.00 C ATOM 823 CD1 LEU A 50 -4.700 27.837 -16.008 1.00 0.00 C ATOM 824 CD2 LEU A 50 -3.816 25.522 -15.697 1.00 0.00 C ATOM 0 H LEU A 50 -1.949 29.137 -15.537 1.00 0.00 H new ATOM 0 HA LEU A 50 -0.719 26.590 -15.905 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -2.819 28.044 -17.586 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -2.490 26.323 -17.617 1.00 0.00 H new ATOM 0 HG LEU A 50 -2.943 27.314 -14.875 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -5.378 27.692 -15.167 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -4.431 28.891 -16.080 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -5.193 27.524 -16.929 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -4.494 25.376 -14.856 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -4.308 25.210 -16.618 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -2.917 24.925 -15.546 1.00 0.00 H new ATOM 836 N GLU A 51 1.087 28.153 -17.318 1.00 0.00 N ATOM 837 CA GLU A 51 2.077 28.430 -18.354 1.00 0.00 C ATOM 838 C GLU A 51 1.393 28.820 -19.660 1.00 0.00 C ATOM 839 O GLU A 51 1.543 28.143 -20.676 1.00 0.00 O ATOM 840 CB GLU A 51 2.949 27.195 -18.585 1.00 0.00 C ATOM 841 CG GLU A 51 3.576 26.757 -17.261 1.00 0.00 C ATOM 842 CD GLU A 51 4.564 27.813 -16.777 1.00 0.00 C ATOM 843 OE1 GLU A 51 5.044 28.570 -17.605 1.00 0.00 O ATOM 844 OE2 GLU A 51 4.826 27.850 -15.586 1.00 0.00 O ATOM 0 H GLU A 51 1.411 28.320 -16.365 1.00 0.00 H new ATOM 0 HA GLU A 51 2.700 29.260 -18.021 1.00 0.00 H new ATOM 0 HB2 GLU A 51 2.349 26.386 -19.000 1.00 0.00 H new ATOM 0 HB3 GLU A 51 3.729 27.419 -19.312 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.798 26.606 -16.513 1.00 0.00 H new ATOM 0 HG3 GLU A 51 4.085 25.802 -17.389 1.00 0.00 H new ATOM 851 N HIS A 52 0.644 29.918 -19.626 1.00 0.00 N ATOM 852 CA HIS A 52 -0.056 30.388 -20.815 1.00 0.00 C ATOM 853 C HIS A 52 0.895 30.442 -22.006 1.00 0.00 C ATOM 854 O HIS A 52 1.941 31.089 -21.948 1.00 0.00 O ATOM 855 CB HIS A 52 -0.638 31.778 -20.560 1.00 0.00 C ATOM 856 CG HIS A 52 -0.915 32.454 -21.875 1.00 0.00 C ATOM 857 ND1 HIS A 52 -1.458 31.993 -23.049 1.00 0.00 N flip ATOM 858 CD2 HIS A 52 -0.618 33.791 -22.095 1.00 0.00 C flip ATOM 859 CE1 HIS A 52 -1.500 33.024 -23.983 1.00 0.00 C flip ATOM 860 NE2 HIS A 52 -0.982 34.084 -23.357 1.00 0.00 N flip ATOM 0 H HIS A 52 0.507 30.494 -18.795 1.00 0.00 H new ATOM 0 HA HIS A 52 -0.864 29.692 -21.040 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -1.557 31.698 -19.979 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.060 32.374 -19.972 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -0.175 34.472 -21.383 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.872 32.977 -24.996 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -0.875 35.004 -23.784 1.00 0.00 H new ATOM 869 N HIS A 53 0.525 29.761 -23.086 1.00 0.00 N ATOM 870 CA HIS A 53 1.356 29.741 -24.284 1.00 0.00 C ATOM 871 C HIS A 53 0.577 29.174 -25.468 1.00 0.00 C ATOM 872 O HIS A 53 -0.617 28.895 -25.361 1.00 0.00 O ATOM 873 CB HIS A 53 2.605 28.892 -24.040 1.00 0.00 C ATOM 874 CG HIS A 53 3.806 29.571 -24.642 1.00 0.00 C ATOM 875 ND1 HIS A 53 3.696 30.680 -25.465 1.00 0.00 N ATOM 876 CD2 HIS A 53 5.151 29.307 -24.548 1.00 0.00 C ATOM 877 CE1 HIS A 53 4.939 31.039 -25.832 1.00 0.00 C ATOM 878 NE2 HIS A 53 5.864 30.235 -25.300 1.00 0.00 N ATOM 0 H HIS A 53 -0.337 29.220 -23.156 1.00 0.00 H new ATOM 0 HA HIS A 53 1.652 30.764 -24.514 1.00 0.00 H new ATOM 0 HB2 HIS A 53 2.755 28.748 -22.970 1.00 0.00 H new ATOM 0 HB3 HIS A 53 2.476 27.903 -24.480 1.00 0.00 H new ATOM 0 HD2 HIS A 53 5.588 28.501 -23.977 1.00 0.00 H new ATOM 0 HE1 HIS A 53 5.162 31.875 -26.478 1.00 0.00 H new ATOM 0 HE2 HIS A 53 6.875 30.290 -25.420 1.00 0.00 H new ATOM 887 N HIS A 54 1.263 29.005 -26.593 1.00 0.00 N ATOM 888 CA HIS A 54 0.627 28.470 -27.791 1.00 0.00 C ATOM 889 C HIS A 54 0.158 27.038 -27.553 1.00 0.00 C ATOM 890 O HIS A 54 -1.001 26.705 -27.800 1.00 0.00 O ATOM 891 CB HIS A 54 1.613 28.498 -28.962 1.00 0.00 C ATOM 892 CG HIS A 54 1.522 29.825 -29.662 1.00 0.00 C ATOM 893 ND1 HIS A 54 0.309 30.456 -29.894 1.00 0.00 N ATOM 894 CD2 HIS A 54 2.482 30.654 -30.186 1.00 0.00 C ATOM 895 CE1 HIS A 54 0.569 31.610 -30.533 1.00 0.00 C ATOM 896 NE2 HIS A 54 1.879 31.781 -30.736 1.00 0.00 N ATOM 0 H HIS A 54 2.252 29.229 -26.700 1.00 0.00 H new ATOM 0 HA HIS A 54 -0.238 29.089 -28.029 1.00 0.00 H new ATOM 0 HB2 HIS A 54 2.628 28.334 -28.600 1.00 0.00 H new ATOM 0 HB3 HIS A 54 1.389 27.691 -29.659 1.00 0.00 H new ATOM 0 HD2 HIS A 54 3.545 30.461 -30.173 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -0.189 32.314 -30.845 1.00 0.00 H new ATOM 0 HE2 HIS A 54 2.338 32.568 -31.195 1.00 0.00 H new ATOM 905 N HIS A 55 1.068 26.197 -27.072 1.00 0.00 N ATOM 906 CA HIS A 55 0.737 24.803 -26.803 1.00 0.00 C ATOM 907 C HIS A 55 0.446 24.598 -25.320 1.00 0.00 C ATOM 908 O HIS A 55 0.721 25.470 -24.496 1.00 0.00 O ATOM 909 CB HIS A 55 1.898 23.901 -27.227 1.00 0.00 C ATOM 910 CG HIS A 55 2.533 24.453 -28.474 1.00 0.00 C ATOM 911 ND1 HIS A 55 3.472 25.471 -28.436 1.00 0.00 N ATOM 912 CD2 HIS A 55 2.375 24.137 -29.801 1.00 0.00 C ATOM 913 CE1 HIS A 55 3.842 25.729 -29.704 1.00 0.00 C ATOM 914 NE2 HIS A 55 3.203 24.944 -30.576 1.00 0.00 N ATOM 0 H HIS A 55 2.033 26.454 -26.862 1.00 0.00 H new ATOM 0 HA HIS A 55 -0.154 24.543 -27.375 1.00 0.00 H new ATOM 0 HB2 HIS A 55 2.636 23.840 -26.427 1.00 0.00 H new ATOM 0 HB3 HIS A 55 1.538 22.888 -27.407 1.00 0.00 H new ATOM 0 HD2 HIS A 55 1.710 23.378 -30.185 1.00 0.00 H new ATOM 0 HE1 HIS A 55 4.567 26.479 -29.983 1.00 0.00 H new ATOM 0 HE2 HIS A 55 3.301 24.937 -31.591 1.00 0.00 H new ATOM 923 N HIS A 56 -0.110 23.438 -24.987 1.00 0.00 N ATOM 924 CA HIS A 56 -0.434 23.130 -23.598 1.00 0.00 C ATOM 925 C HIS A 56 0.837 23.055 -22.757 1.00 0.00 C ATOM 926 O HIS A 56 1.148 23.975 -22.001 1.00 0.00 O ATOM 927 CB HIS A 56 -1.181 21.798 -23.518 1.00 0.00 C ATOM 928 CG HIS A 56 -2.014 21.765 -22.267 1.00 0.00 C ATOM 929 ND1 HIS A 56 -2.186 22.881 -21.464 1.00 0.00 N ATOM 930 CD2 HIS A 56 -2.729 20.759 -21.667 1.00 0.00 C ATOM 931 CE1 HIS A 56 -2.976 22.525 -20.435 1.00 0.00 C ATOM 932 NE2 HIS A 56 -3.336 21.240 -20.511 1.00 0.00 N ATOM 0 H HIS A 56 -0.344 22.701 -25.653 1.00 0.00 H new ATOM 0 HA HIS A 56 -1.069 23.925 -23.207 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -1.817 21.672 -24.394 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -0.472 20.970 -23.517 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -2.809 19.747 -22.036 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -3.282 23.195 -19.645 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -3.928 20.723 -19.861 1.00 0.00 H new ATOM 941 N HIS A 57 1.565 21.952 -22.894 1.00 0.00 N ATOM 942 CA HIS A 57 2.802 21.766 -22.141 1.00 0.00 C ATOM 943 C HIS A 57 3.496 23.105 -21.915 1.00 0.00 C ATOM 944 O HIS A 57 3.356 23.717 -20.856 1.00 0.00 O ATOM 945 CB HIS A 57 3.738 20.825 -22.900 1.00 0.00 C ATOM 946 CG HIS A 57 2.944 20.016 -23.889 1.00 0.00 C ATOM 947 ND1 HIS A 57 2.050 19.034 -23.492 1.00 0.00 N ATOM 948 CD2 HIS A 57 2.898 20.032 -25.261 1.00 0.00 C ATOM 949 CE1 HIS A 57 1.509 18.504 -24.604 1.00 0.00 C ATOM 950 NE2 HIS A 57 1.991 19.076 -25.710 1.00 0.00 N ATOM 0 H HIS A 57 1.324 21.179 -23.514 1.00 0.00 H new ATOM 0 HA HIS A 57 2.556 21.329 -21.173 1.00 0.00 H new ATOM 0 HB2 HIS A 57 4.506 21.399 -23.418 1.00 0.00 H new ATOM 0 HB3 HIS A 57 4.251 20.164 -22.201 1.00 0.00 H new ATOM 0 HD2 HIS A 57 3.477 20.687 -25.895 1.00 0.00 H new ATOM 0 HE1 HIS A 57 0.774 17.712 -24.602 1.00 0.00 H new ATOM 0 HE2 HIS A 57 1.747 18.859 -26.676 1.00 0.00 H new TER 959 HIS A 57