USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 337 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 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot -5:sc= -8.8! USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0.0843 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HE2:sc= -13.1! C(o=-13!,f=-17!) USER MOD Single : A 23 ASN : amide:sc= -0.661 K(o=-0.66,f=-3.9!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl -161:sc= 0 (180deg=-0.405) USER MOD Single : A 38 GLN : amide:sc= -0.0619 X(o=-0.062,f=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N ILE A 3 -5.435 6.656 -0.422 1.00 0.00 N ATOM 27 CA ILE A 3 -5.877 5.618 -1.379 1.00 0.00 C ATOM 28 C ILE A 3 -5.687 4.240 -0.739 1.00 0.00 C ATOM 29 O ILE A 3 -4.731 4.003 -0.033 1.00 0.00 O ATOM 30 CB ILE A 3 -5.032 5.711 -2.656 1.00 0.00 C ATOM 31 CG1 ILE A 3 -5.327 7.026 -3.376 1.00 0.00 C ATOM 32 CG2 ILE A 3 -5.364 4.544 -3.590 1.00 0.00 C ATOM 33 CD1 ILE A 3 -4.543 7.070 -4.691 1.00 0.00 C ATOM 0 HA ILE A 3 -6.927 5.767 -1.630 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.978 5.669 -2.383 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -6.395 7.114 -3.573 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -5.049 7.870 -2.745 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.759 4.618 -4.494 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -5.149 3.602 -3.086 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -6.420 4.580 -3.856 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -4.751 8.007 -5.208 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -3.476 7.001 -4.481 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.843 6.233 -5.322 1.00 0.00 H new ATOM 45 N THR A 4 -6.585 3.329 -0.980 1.00 0.00 N ATOM 46 CA THR A 4 -6.439 1.968 -0.389 1.00 0.00 C ATOM 47 C THR A 4 -6.642 0.936 -1.493 1.00 0.00 C ATOM 48 O THR A 4 -7.705 0.840 -2.072 1.00 0.00 O ATOM 49 CB THR A 4 -7.486 1.758 0.710 1.00 0.00 C ATOM 50 OG1 THR A 4 -7.170 2.581 1.825 1.00 0.00 O ATOM 51 CG2 THR A 4 -7.489 0.290 1.144 1.00 0.00 C ATOM 0 H THR A 4 -7.413 3.465 -1.559 1.00 0.00 H new ATOM 0 HA THR A 4 -5.447 1.861 0.049 1.00 0.00 H new ATOM 0 HB THR A 4 -8.472 2.023 0.327 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.839 2.450 2.529 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.234 0.143 1.926 1.00 0.00 H new ATOM 0 HG22 THR A 4 -7.730 -0.342 0.289 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.504 0.022 1.527 1.00 0.00 H new ATOM 59 N TYR A 5 -5.632 0.173 -1.805 1.00 0.00 N ATOM 60 CA TYR A 5 -5.787 -0.831 -2.890 1.00 0.00 C ATOM 61 C TYR A 5 -5.535 -2.231 -2.357 1.00 0.00 C ATOM 62 O TYR A 5 -4.629 -2.465 -1.584 1.00 0.00 O ATOM 63 CB TYR A 5 -4.815 -0.501 -4.026 1.00 0.00 C ATOM 64 CG TYR A 5 -3.493 -1.234 -3.894 1.00 0.00 C ATOM 65 CD1 TYR A 5 -3.381 -2.595 -4.225 1.00 0.00 C ATOM 66 CD2 TYR A 5 -2.352 -0.522 -3.509 1.00 0.00 C ATOM 67 CE1 TYR A 5 -2.142 -3.224 -4.173 1.00 0.00 C ATOM 68 CE2 TYR A 5 -1.112 -1.162 -3.444 1.00 0.00 C ATOM 69 CZ TYR A 5 -1.009 -2.512 -3.782 1.00 0.00 C ATOM 70 OH TYR A 5 0.213 -3.141 -3.744 1.00 0.00 O ATOM 0 H TYR A 5 -4.715 0.201 -1.360 1.00 0.00 H new ATOM 0 HA TYR A 5 -6.807 -0.797 -3.272 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -5.276 -0.759 -4.980 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -4.631 0.573 -4.041 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.258 -3.153 -4.520 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.430 0.526 -3.261 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.057 -4.268 -4.436 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.235 -0.613 -3.133 1.00 0.00 H new ATOM 0 HH TYR A 5 0.097 -4.094 -3.940 1.00 0.00 H new ATOM 80 N ARG A 6 -6.335 -3.171 -2.768 1.00 0.00 N ATOM 81 CA ARG A 6 -6.139 -4.557 -2.290 1.00 0.00 C ATOM 82 C ARG A 6 -5.162 -5.264 -3.215 1.00 0.00 C ATOM 83 O ARG A 6 -5.320 -5.291 -4.420 1.00 0.00 O ATOM 84 CB ARG A 6 -7.477 -5.303 -2.256 1.00 0.00 C ATOM 85 CG ARG A 6 -7.964 -5.562 -3.684 1.00 0.00 C ATOM 86 CD ARG A 6 -9.485 -5.728 -3.683 1.00 0.00 C ATOM 87 NE ARG A 6 -10.004 -5.531 -5.065 1.00 0.00 N ATOM 88 CZ ARG A 6 -11.290 -5.570 -5.294 1.00 0.00 C ATOM 89 NH1 ARG A 6 -12.115 -4.935 -4.507 1.00 0.00 N ATOM 90 NH2 ARG A 6 -11.748 -6.246 -6.312 1.00 0.00 N ATOM 0 H ARG A 6 -7.114 -3.037 -3.413 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.735 -4.540 -1.278 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.364 -6.248 -1.724 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.217 -4.717 -1.711 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.678 -4.734 -4.333 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.490 -6.458 -4.084 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.754 -6.720 -3.320 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.940 -5.006 -3.005 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.355 -5.365 -5.834 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -11.756 -4.407 -3.711 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -13.118 -4.967 -4.688 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.103 -6.742 -6.927 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -12.751 -6.278 -6.493 1.00 0.00 H new ATOM 104 N VAL A 7 -4.140 -5.822 -2.654 1.00 0.00 N ATOM 105 CA VAL A 7 -3.129 -6.520 -3.473 1.00 0.00 C ATOM 106 C VAL A 7 -3.625 -7.929 -3.766 1.00 0.00 C ATOM 107 O VAL A 7 -3.693 -8.758 -2.895 1.00 0.00 O ATOM 108 CB VAL A 7 -1.835 -6.570 -2.670 1.00 0.00 C ATOM 109 CG1 VAL A 7 -0.667 -6.945 -3.573 1.00 0.00 C ATOM 110 CG2 VAL A 7 -1.580 -5.189 -2.068 1.00 0.00 C ATOM 0 H VAL A 7 -3.959 -5.825 -1.650 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.958 -6.004 -4.418 1.00 0.00 H new ATOM 0 HB VAL A 7 -1.927 -7.319 -1.883 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.251 -6.977 -2.986 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -0.849 -7.924 -4.016 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.566 -6.202 -4.364 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.656 -5.209 -1.490 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.491 -4.454 -2.868 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -2.410 -4.917 -1.416 1.00 0.00 H new ATOM 120 N ARG A 8 -3.975 -8.201 -4.985 1.00 0.00 N ATOM 121 CA ARG A 8 -4.477 -9.561 -5.331 1.00 0.00 C ATOM 122 C ARG A 8 -3.351 -10.369 -5.969 1.00 0.00 C ATOM 123 O ARG A 8 -2.378 -9.817 -6.434 1.00 0.00 O ATOM 124 CB ARG A 8 -5.644 -9.437 -6.313 1.00 0.00 C ATOM 125 CG ARG A 8 -6.892 -8.976 -5.560 1.00 0.00 C ATOM 126 CD ARG A 8 -7.519 -10.168 -4.834 1.00 0.00 C ATOM 127 NE ARG A 8 -8.710 -10.640 -5.594 1.00 0.00 N ATOM 128 CZ ARG A 8 -9.429 -11.631 -5.138 1.00 0.00 C ATOM 129 NH1 ARG A 8 -8.853 -12.638 -4.536 1.00 0.00 N ATOM 130 NH2 ARG A 8 -10.725 -11.617 -5.286 1.00 0.00 N ATOM 0 H ARG A 8 -3.937 -7.542 -5.762 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.818 -10.067 -4.428 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.397 -8.725 -7.101 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.831 -10.396 -6.797 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.631 -8.197 -4.844 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.610 -8.542 -6.256 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.791 -10.974 -4.740 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.809 -9.881 -3.823 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.965 -10.188 -6.472 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.840 -12.652 -4.421 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.417 -13.410 -4.181 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -11.176 -10.833 -5.757 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -11.287 -12.390 -4.930 1.00 0.00 H new ATOM 144 N LYS A 9 -3.464 -11.670 -5.990 1.00 0.00 N ATOM 145 CA LYS A 9 -2.382 -12.488 -6.603 1.00 0.00 C ATOM 146 C LYS A 9 -2.139 -11.992 -8.027 1.00 0.00 C ATOM 147 O LYS A 9 -3.061 -11.677 -8.754 1.00 0.00 O ATOM 148 CB LYS A 9 -2.786 -13.961 -6.640 1.00 0.00 C ATOM 149 CG LYS A 9 -4.139 -14.111 -7.340 1.00 0.00 C ATOM 150 CD LYS A 9 -5.071 -14.960 -6.474 1.00 0.00 C ATOM 151 CE LYS A 9 -5.685 -16.072 -7.327 1.00 0.00 C ATOM 152 NZ LYS A 9 -6.964 -16.525 -6.708 1.00 0.00 N ATOM 0 H LYS A 9 -4.252 -12.197 -5.612 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.474 -12.390 -6.008 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.028 -14.542 -7.165 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.845 -14.357 -5.626 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.581 -13.130 -7.514 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.006 -14.578 -8.316 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.518 -15.390 -5.639 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.857 -14.337 -6.048 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.867 -15.710 -8.339 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.991 -16.909 -7.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.382 -17.281 -7.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.778 -16.886 -5.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.626 -15.725 -6.654 1.00 0.00 H new ATOM 166 N GLY A 10 -0.903 -11.895 -8.421 1.00 0.00 N ATOM 167 CA GLY A 10 -0.597 -11.390 -9.788 1.00 0.00 C ATOM 168 C GLY A 10 -0.467 -9.858 -9.752 1.00 0.00 C ATOM 169 O GLY A 10 -0.005 -9.246 -10.694 1.00 0.00 O ATOM 0 H GLY A 10 -0.090 -12.143 -7.857 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.328 -11.836 -10.153 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.386 -11.682 -10.480 1.00 0.00 H new ATOM 173 N ASP A 11 -0.873 -9.231 -8.673 1.00 0.00 N ATOM 174 CA ASP A 11 -0.768 -7.746 -8.586 1.00 0.00 C ATOM 175 C ASP A 11 0.636 -7.370 -8.133 1.00 0.00 C ATOM 176 O ASP A 11 1.217 -8.012 -7.281 1.00 0.00 O ATOM 177 CB ASP A 11 -1.782 -7.211 -7.570 1.00 0.00 C ATOM 178 CG ASP A 11 -3.201 -7.310 -8.141 1.00 0.00 C ATOM 179 OD1 ASP A 11 -3.426 -8.161 -8.985 1.00 0.00 O ATOM 180 OD2 ASP A 11 -4.039 -6.533 -7.718 1.00 0.00 O ATOM 0 H ASP A 11 -1.272 -9.686 -7.852 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.974 -7.313 -9.565 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.714 -7.780 -6.643 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.551 -6.174 -7.326 1.00 0.00 H new ATOM 185 N SER A 12 1.186 -6.327 -8.687 1.00 0.00 N ATOM 186 CA SER A 12 2.551 -5.905 -8.280 1.00 0.00 C ATOM 187 C SER A 12 2.463 -4.537 -7.612 1.00 0.00 C ATOM 188 O SER A 12 1.747 -3.675 -8.059 1.00 0.00 O ATOM 189 CB SER A 12 3.453 -5.821 -9.512 1.00 0.00 C ATOM 190 OG SER A 12 4.554 -6.706 -9.348 1.00 0.00 O ATOM 0 H SER A 12 0.748 -5.749 -9.404 1.00 0.00 H new ATOM 0 HA SER A 12 2.971 -6.630 -7.583 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.890 -6.084 -10.408 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.809 -4.800 -9.648 1.00 0.00 H new ATOM 0 HG SER A 12 5.134 -6.656 -10.137 1.00 0.00 H new ATOM 196 N LEU A 13 3.189 -4.336 -6.552 1.00 0.00 N ATOM 197 CA LEU A 13 3.159 -3.020 -5.842 1.00 0.00 C ATOM 198 C LEU A 13 3.373 -1.897 -6.855 1.00 0.00 C ATOM 199 O LEU A 13 2.543 -1.014 -7.000 1.00 0.00 O ATOM 200 CB LEU A 13 4.277 -3.018 -4.792 1.00 0.00 C ATOM 201 CG LEU A 13 3.812 -3.752 -3.520 1.00 0.00 C ATOM 202 CD1 LEU A 13 2.749 -2.928 -2.810 1.00 0.00 C ATOM 203 CD2 LEU A 13 3.204 -5.114 -3.862 1.00 0.00 C ATOM 0 H LEU A 13 3.810 -5.031 -6.139 1.00 0.00 H new ATOM 0 HA LEU A 13 2.198 -2.865 -5.352 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.166 -3.502 -5.196 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.555 -1.993 -4.548 1.00 0.00 H new ATOM 0 HG LEU A 13 4.684 -3.893 -2.881 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.423 -3.451 -1.911 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.164 -1.958 -2.535 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.897 -2.783 -3.474 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.884 -5.610 -2.946 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.345 -4.974 -4.518 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.949 -5.729 -4.366 1.00 0.00 H new ATOM 215 N SER A 14 4.460 -1.928 -7.571 1.00 0.00 N ATOM 216 CA SER A 14 4.711 -0.865 -8.578 1.00 0.00 C ATOM 217 C SER A 14 3.590 -0.870 -9.632 1.00 0.00 C ATOM 218 O SER A 14 3.102 0.168 -10.042 1.00 0.00 O ATOM 219 CB SER A 14 6.053 -1.121 -9.264 1.00 0.00 C ATOM 220 OG SER A 14 6.903 -1.835 -8.376 1.00 0.00 O ATOM 0 H SER A 14 5.184 -2.643 -7.502 1.00 0.00 H new ATOM 0 HA SER A 14 4.732 0.104 -8.079 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.903 -1.691 -10.181 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.516 -0.176 -9.548 1.00 0.00 H new ATOM 0 HG SER A 14 7.764 -2.003 -8.812 1.00 0.00 H new ATOM 226 N SER A 15 3.185 -2.035 -10.076 1.00 0.00 N ATOM 227 CA SER A 15 2.102 -2.121 -11.103 1.00 0.00 C ATOM 228 C SER A 15 0.843 -1.438 -10.584 1.00 0.00 C ATOM 229 O SER A 15 0.211 -0.663 -11.275 1.00 0.00 O ATOM 230 CB SER A 15 1.795 -3.587 -11.406 1.00 0.00 C ATOM 231 OG SER A 15 1.415 -3.714 -12.770 1.00 0.00 O ATOM 0 H SER A 15 3.560 -2.933 -9.770 1.00 0.00 H new ATOM 0 HA SER A 15 2.435 -1.623 -12.014 1.00 0.00 H new ATOM 0 HB2 SER A 15 2.670 -4.204 -11.201 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.994 -3.944 -10.758 1.00 0.00 H new ATOM 0 HG SER A 15 1.219 -4.653 -12.969 1.00 0.00 H new ATOM 237 N ILE A 16 0.489 -1.713 -9.369 1.00 0.00 N ATOM 238 CA ILE A 16 -0.716 -1.079 -8.777 1.00 0.00 C ATOM 239 C ILE A 16 -0.513 0.431 -8.815 1.00 0.00 C ATOM 240 O ILE A 16 -1.390 1.162 -9.220 1.00 0.00 O ATOM 241 CB ILE A 16 -0.899 -1.552 -7.332 1.00 0.00 C ATOM 242 CG1 ILE A 16 -1.538 -2.947 -7.324 1.00 0.00 C ATOM 243 CG2 ILE A 16 -1.818 -0.579 -6.600 1.00 0.00 C ATOM 244 CD1 ILE A 16 -0.582 -3.954 -6.684 1.00 0.00 C ATOM 0 H ILE A 16 0.986 -2.356 -8.752 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.608 -1.355 -9.339 1.00 0.00 H new ATOM 0 HB ILE A 16 0.071 -1.593 -6.837 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.478 -2.923 -6.772 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.775 -3.254 -8.343 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.952 -0.910 -5.570 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.373 0.416 -6.606 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -2.786 -0.547 -7.100 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.042 -4.942 -6.682 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.346 -3.987 -7.254 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.368 -3.651 -5.659 1.00 0.00 H new ATOM 256 N ALA A 17 0.645 0.901 -8.422 1.00 0.00 N ATOM 257 CA ALA A 17 0.901 2.371 -8.472 1.00 0.00 C ATOM 258 C ALA A 17 0.565 2.889 -9.867 1.00 0.00 C ATOM 259 O ALA A 17 -0.090 3.895 -10.021 1.00 0.00 O ATOM 260 CB ALA A 17 2.371 2.655 -8.226 1.00 0.00 C ATOM 0 H ALA A 17 1.418 0.335 -8.072 1.00 0.00 H new ATOM 0 HA ALA A 17 0.290 2.856 -7.711 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.545 3.730 -8.265 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.655 2.277 -7.244 1.00 0.00 H new ATOM 0 HB3 ALA A 17 2.970 2.162 -8.992 1.00 0.00 H new ATOM 266 N LYS A 18 1.030 2.206 -10.883 1.00 0.00 N ATOM 267 CA LYS A 18 0.756 2.650 -12.283 1.00 0.00 C ATOM 268 C LYS A 18 -0.744 2.913 -12.459 1.00 0.00 C ATOM 269 O LYS A 18 -1.140 3.845 -13.130 1.00 0.00 O ATOM 270 CB LYS A 18 1.199 1.560 -13.259 1.00 0.00 C ATOM 271 CG LYS A 18 2.109 2.169 -14.325 1.00 0.00 C ATOM 272 CD LYS A 18 1.275 2.560 -15.547 1.00 0.00 C ATOM 273 CE LYS A 18 1.429 4.059 -15.814 1.00 0.00 C ATOM 274 NZ LYS A 18 1.731 4.278 -17.258 1.00 0.00 N ATOM 0 H LYS A 18 1.590 1.357 -10.802 1.00 0.00 H new ATOM 0 HA LYS A 18 1.309 3.568 -12.484 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.726 0.770 -12.724 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.328 1.101 -13.728 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.620 3.045 -13.925 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.880 1.454 -14.612 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.598 1.990 -16.418 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.226 2.316 -15.377 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.514 4.584 -15.539 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.229 4.469 -15.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.836 5.297 -17.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.615 3.789 -17.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.953 3.901 -17.836 1.00 0.00 H new ATOM 288 N ARG A 19 -1.574 2.106 -11.852 1.00 0.00 N ATOM 289 CA ARG A 19 -3.047 2.310 -11.972 1.00 0.00 C ATOM 290 C ARG A 19 -3.414 3.725 -11.510 1.00 0.00 C ATOM 291 O ARG A 19 -4.353 4.321 -11.998 1.00 0.00 O ATOM 292 CB ARG A 19 -3.766 1.289 -11.087 1.00 0.00 C ATOM 293 CG ARG A 19 -5.051 0.830 -11.772 1.00 0.00 C ATOM 294 CD ARG A 19 -5.767 -0.189 -10.880 1.00 0.00 C ATOM 295 NE ARG A 19 -6.152 -1.379 -11.689 1.00 0.00 N ATOM 296 CZ ARG A 19 -6.657 -1.227 -12.884 1.00 0.00 C ATOM 297 NH1 ARG A 19 -7.556 -0.305 -13.103 1.00 0.00 N ATOM 298 NH2 ARG A 19 -6.265 -2.000 -13.859 1.00 0.00 N ATOM 0 H ARG A 19 -1.294 1.312 -11.276 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.348 2.181 -13.012 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.116 0.434 -10.900 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.997 1.732 -10.118 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.701 1.685 -11.961 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.821 0.384 -12.740 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.116 -0.490 -10.059 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.653 0.262 -10.434 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.021 -2.316 -11.308 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.865 0.298 -12.340 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -7.949 -0.188 -14.037 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.565 -2.722 -13.688 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -6.658 -1.883 -14.793 1.00 0.00 H new ATOM 312 N HIS A 20 -2.677 4.270 -10.580 1.00 0.00 N ATOM 313 CA HIS A 20 -2.977 5.647 -10.098 1.00 0.00 C ATOM 314 C HIS A 20 -1.804 6.582 -10.412 1.00 0.00 C ATOM 315 O HIS A 20 -1.734 7.677 -9.888 1.00 0.00 O ATOM 316 CB HIS A 20 -3.190 5.636 -8.577 1.00 0.00 C ATOM 317 CG HIS A 20 -3.293 4.223 -8.066 1.00 0.00 C ATOM 318 ND1 HIS A 20 -4.511 3.603 -7.843 1.00 0.00 N ATOM 319 CD2 HIS A 20 -2.338 3.306 -7.703 1.00 0.00 C ATOM 320 CE1 HIS A 20 -4.251 2.371 -7.368 1.00 0.00 C ATOM 321 NE2 HIS A 20 -2.949 2.142 -7.268 1.00 0.00 N ATOM 0 H HIS A 20 -1.879 3.819 -10.133 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.879 5.997 -10.601 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -2.362 6.147 -8.085 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -4.098 6.186 -8.328 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -5.434 4.005 -8.008 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -1.271 3.468 -7.750 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.013 1.654 -7.100 1.00 0.00 H new ATOM 329 N GLY A 21 -0.874 6.166 -11.241 1.00 0.00 N ATOM 330 CA GLY A 21 0.295 7.046 -11.542 1.00 0.00 C ATOM 331 C GLY A 21 0.884 7.516 -10.213 1.00 0.00 C ATOM 332 O GLY A 21 1.023 8.697 -9.960 1.00 0.00 O ATOM 0 H GLY A 21 -0.876 5.264 -11.717 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.043 6.503 -12.120 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.015 7.899 -12.145 1.00 0.00 H new ATOM 336 N VAL A 22 1.190 6.591 -9.344 1.00 0.00 N ATOM 337 CA VAL A 22 1.721 6.967 -8.005 1.00 0.00 C ATOM 338 C VAL A 22 3.124 6.390 -7.781 1.00 0.00 C ATOM 339 O VAL A 22 3.631 5.628 -8.581 1.00 0.00 O ATOM 340 CB VAL A 22 0.779 6.439 -6.932 1.00 0.00 C ATOM 341 CG1 VAL A 22 -0.247 7.513 -6.586 1.00 0.00 C ATOM 342 CG2 VAL A 22 0.053 5.197 -7.428 1.00 0.00 C ATOM 0 H VAL A 22 1.094 5.588 -9.505 1.00 0.00 H new ATOM 0 HA VAL A 22 1.788 8.054 -7.951 1.00 0.00 H new ATOM 0 HB VAL A 22 1.363 6.181 -6.048 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.923 7.137 -5.818 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.266 8.400 -6.215 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.819 7.771 -7.477 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -0.617 4.832 -6.649 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.526 5.445 -8.318 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.781 4.423 -7.673 1.00 0.00 H new ATOM 352 N ASN A 23 3.755 6.763 -6.693 1.00 0.00 N ATOM 353 CA ASN A 23 5.128 6.256 -6.402 1.00 0.00 C ATOM 354 C ASN A 23 5.073 5.210 -5.285 1.00 0.00 C ATOM 355 O ASN A 23 5.092 5.521 -4.102 1.00 0.00 O ATOM 356 CB ASN A 23 6.012 7.424 -5.964 1.00 0.00 C ATOM 357 CG ASN A 23 6.942 7.829 -7.110 1.00 0.00 C ATOM 358 OD1 ASN A 23 7.147 7.075 -8.041 1.00 0.00 O ATOM 359 ND2 ASN A 23 7.521 8.998 -7.079 1.00 0.00 N ATOM 0 H ASN A 23 3.374 7.400 -5.993 1.00 0.00 H new ATOM 0 HA ASN A 23 5.541 5.796 -7.300 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.392 8.271 -5.670 1.00 0.00 H new ATOM 0 HB3 ASN A 23 6.599 7.140 -5.090 1.00 0.00 H new ATOM 0 HD21 ASN A 23 8.145 9.278 -7.836 1.00 0.00 H new ATOM 0 HD22 ASN A 23 7.350 9.631 -6.298 1.00 0.00 H new ATOM 366 N ILE A 24 5.021 3.963 -5.645 1.00 0.00 N ATOM 367 CA ILE A 24 4.972 2.903 -4.606 1.00 0.00 C ATOM 368 C ILE A 24 6.120 3.105 -3.619 1.00 0.00 C ATOM 369 O ILE A 24 6.027 2.729 -2.470 1.00 0.00 O ATOM 370 CB ILE A 24 5.060 1.539 -5.270 1.00 0.00 C ATOM 371 CG1 ILE A 24 3.914 1.412 -6.248 1.00 0.00 C ATOM 372 CG2 ILE A 24 4.914 0.442 -4.233 1.00 0.00 C ATOM 373 CD1 ILE A 24 2.578 1.502 -5.492 1.00 0.00 C ATOM 0 H ILE A 24 5.010 3.632 -6.610 1.00 0.00 H new ATOM 0 HA ILE A 24 4.031 2.961 -4.058 1.00 0.00 H new ATOM 0 HB ILE A 24 6.024 1.444 -5.771 1.00 0.00 H new ATOM 0 HG12 ILE A 24 3.973 2.201 -6.997 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.980 0.462 -6.779 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.979 -0.531 -4.721 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.711 0.531 -3.494 1.00 0.00 H new ATOM 0 HG23 ILE A 24 3.948 0.536 -3.738 1.00 0.00 H new ATOM 0 HD11 ILE A 24 1.753 1.410 -6.199 1.00 0.00 H new ATOM 0 HD12 ILE A 24 2.520 0.697 -4.759 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.513 2.463 -4.981 1.00 0.00 H new ATOM 385 N LYS A 25 7.192 3.734 -4.032 1.00 0.00 N ATOM 386 CA LYS A 25 8.294 3.990 -3.071 1.00 0.00 C ATOM 387 C LYS A 25 7.735 4.880 -1.962 1.00 0.00 C ATOM 388 O LYS A 25 8.004 4.675 -0.798 1.00 0.00 O ATOM 389 CB LYS A 25 9.461 4.694 -3.761 1.00 0.00 C ATOM 390 CG LYS A 25 8.957 5.908 -4.550 1.00 0.00 C ATOM 391 CD LYS A 25 9.635 5.942 -5.920 1.00 0.00 C ATOM 392 CE LYS A 25 10.491 7.204 -6.034 1.00 0.00 C ATOM 393 NZ LYS A 25 11.269 7.162 -7.305 1.00 0.00 N ATOM 0 H LYS A 25 7.346 4.075 -4.981 1.00 0.00 H new ATOM 0 HA LYS A 25 8.666 3.048 -2.667 1.00 0.00 H new ATOM 0 HB2 LYS A 25 10.193 5.012 -3.019 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.968 4.000 -4.432 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.875 5.854 -4.669 1.00 0.00 H new ATOM 0 HG3 LYS A 25 9.172 6.826 -4.003 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.255 5.056 -6.053 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.884 5.927 -6.710 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.857 8.090 -6.012 1.00 0.00 H new ATOM 0 HE3 LYS A 25 11.168 7.276 -5.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 11.852 8.020 -7.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.885 6.324 -7.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.614 7.113 -8.111 1.00 0.00 H new ATOM 407 N ASP A 26 6.911 5.840 -2.313 1.00 0.00 N ATOM 408 CA ASP A 26 6.291 6.693 -1.268 1.00 0.00 C ATOM 409 C ASP A 26 5.449 5.773 -0.413 1.00 0.00 C ATOM 410 O ASP A 26 5.427 5.868 0.800 1.00 0.00 O ATOM 411 CB ASP A 26 5.392 7.765 -1.885 1.00 0.00 C ATOM 412 CG ASP A 26 6.181 8.605 -2.893 1.00 0.00 C ATOM 413 OD1 ASP A 26 7.397 8.507 -2.903 1.00 0.00 O ATOM 414 OD2 ASP A 26 5.551 9.343 -3.632 1.00 0.00 O ATOM 0 H ASP A 26 6.647 6.063 -3.273 1.00 0.00 H new ATOM 0 HA ASP A 26 7.063 7.204 -0.693 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.542 7.296 -2.379 1.00 0.00 H new ATOM 0 HB3 ASP A 26 4.990 8.407 -1.101 1.00 0.00 H new ATOM 419 N VAL A 27 4.782 4.848 -1.042 1.00 0.00 N ATOM 420 CA VAL A 27 3.974 3.872 -0.256 1.00 0.00 C ATOM 421 C VAL A 27 4.901 3.179 0.741 1.00 0.00 C ATOM 422 O VAL A 27 4.585 3.038 1.908 1.00 0.00 O ATOM 423 CB VAL A 27 3.360 2.829 -1.180 1.00 0.00 C ATOM 424 CG1 VAL A 27 2.440 1.924 -0.365 1.00 0.00 C ATOM 425 CG2 VAL A 27 2.565 3.543 -2.265 1.00 0.00 C ATOM 0 H VAL A 27 4.760 4.724 -2.054 1.00 0.00 H new ATOM 0 HA VAL A 27 3.170 4.394 0.263 1.00 0.00 H new ATOM 0 HB VAL A 27 4.139 2.223 -1.643 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.996 1.174 -1.019 1.00 0.00 H new ATOM 0 HG12 VAL A 27 3.016 1.429 0.417 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.651 2.522 0.090 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.120 2.807 -2.934 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.777 4.139 -1.806 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.229 4.195 -2.833 1.00 0.00 H new ATOM 435 N MET A 28 6.067 2.778 0.299 1.00 0.00 N ATOM 436 CA MET A 28 7.029 2.133 1.231 1.00 0.00 C ATOM 437 C MET A 28 7.604 3.213 2.149 1.00 0.00 C ATOM 438 O MET A 28 8.210 2.928 3.162 1.00 0.00 O ATOM 439 CB MET A 28 8.162 1.480 0.437 1.00 0.00 C ATOM 440 CG MET A 28 7.582 0.696 -0.742 1.00 0.00 C ATOM 441 SD MET A 28 8.495 -0.853 -0.944 1.00 0.00 S ATOM 442 CE MET A 28 10.110 -0.120 -1.303 1.00 0.00 C ATOM 0 H MET A 28 6.389 2.871 -0.664 1.00 0.00 H new ATOM 0 HA MET A 28 6.524 1.366 1.818 1.00 0.00 H new ATOM 0 HB2 MET A 28 8.851 2.243 0.075 1.00 0.00 H new ATOM 0 HB3 MET A 28 8.734 0.814 1.083 1.00 0.00 H new ATOM 0 HG2 MET A 28 6.526 0.488 -0.570 1.00 0.00 H new ATOM 0 HG3 MET A 28 7.646 1.290 -1.654 1.00 0.00 H new ATOM 0 HE1 MET A 28 10.746 -0.861 -1.787 1.00 0.00 H new ATOM 0 HE2 MET A 28 9.982 0.736 -1.965 1.00 0.00 H new ATOM 0 HE3 MET A 28 10.576 0.207 -0.373 1.00 0.00 H new ATOM 452 N ARG A 29 7.412 4.459 1.801 1.00 0.00 N ATOM 453 CA ARG A 29 7.936 5.563 2.649 1.00 0.00 C ATOM 454 C ARG A 29 7.066 5.692 3.901 1.00 0.00 C ATOM 455 O ARG A 29 7.565 5.859 4.995 1.00 0.00 O ATOM 456 CB ARG A 29 7.900 6.875 1.864 1.00 0.00 C ATOM 457 CG ARG A 29 8.692 7.946 2.614 1.00 0.00 C ATOM 458 CD ARG A 29 8.839 9.183 1.729 1.00 0.00 C ATOM 459 NE ARG A 29 10.278 9.557 1.634 1.00 0.00 N ATOM 460 CZ ARG A 29 11.013 9.078 0.668 1.00 0.00 C ATOM 461 NH1 ARG A 29 11.745 8.016 0.873 1.00 0.00 N ATOM 462 NH2 ARG A 29 11.018 9.659 -0.499 1.00 0.00 N ATOM 0 H ARG A 29 6.913 4.757 0.963 1.00 0.00 H new ATOM 0 HA ARG A 29 8.964 5.345 2.938 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.321 6.727 0.870 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.869 7.200 1.728 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.183 8.208 3.542 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.675 7.562 2.887 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.438 8.982 0.736 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.264 10.011 2.144 1.00 0.00 H new ATOM 0 HE ARG A 29 10.688 10.187 2.323 1.00 0.00 H new ATOM 0 HH11 ARG A 29 11.741 7.563 1.787 1.00 0.00 H new ATOM 0 HH12 ARG A 29 12.320 7.640 0.119 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.447 10.489 -0.658 1.00 0.00 H new ATOM 0 HH22 ARG A 29 11.593 9.284 -1.253 1.00 0.00 H new ATOM 476 N TRP A 30 5.766 5.611 3.759 1.00 0.00 N ATOM 477 CA TRP A 30 4.894 5.727 4.967 1.00 0.00 C ATOM 478 C TRP A 30 4.803 4.369 5.659 1.00 0.00 C ATOM 479 O TRP A 30 4.802 4.282 6.871 1.00 0.00 O ATOM 480 CB TRP A 30 3.487 6.182 4.573 1.00 0.00 C ATOM 481 CG TRP A 30 3.580 7.344 3.645 1.00 0.00 C ATOM 482 CD1 TRP A 30 4.021 8.578 3.978 1.00 0.00 C ATOM 483 CD2 TRP A 30 3.233 7.398 2.240 1.00 0.00 C ATOM 484 NE1 TRP A 30 3.969 9.387 2.857 1.00 0.00 N ATOM 485 CE2 TRP A 30 3.491 8.701 1.758 1.00 0.00 C ATOM 486 CE3 TRP A 30 2.725 6.445 1.347 1.00 0.00 C ATOM 487 CZ2 TRP A 30 3.250 9.047 0.428 1.00 0.00 C ATOM 488 CZ3 TRP A 30 2.484 6.785 0.013 1.00 0.00 C ATOM 489 CH2 TRP A 30 2.746 8.084 -0.449 1.00 0.00 C ATOM 0 H TRP A 30 5.278 5.472 2.874 1.00 0.00 H new ATOM 0 HA TRP A 30 5.329 6.464 5.641 1.00 0.00 H new ATOM 0 HB2 TRP A 30 2.950 5.363 4.094 1.00 0.00 H new ATOM 0 HB3 TRP A 30 2.921 6.458 5.462 1.00 0.00 H new ATOM 0 HD1 TRP A 30 4.358 8.882 4.958 1.00 0.00 H new ATOM 0 HE1 TRP A 30 4.249 10.368 2.844 1.00 0.00 H new ATOM 0 HE3 TRP A 30 2.519 5.442 1.691 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 3.451 10.049 0.080 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 2.093 6.043 -0.667 1.00 0.00 H new ATOM 0 HH2 TRP A 30 2.558 8.339 -1.482 1.00 0.00 H new ATOM 575 N LEU A 37 1.062 -6.800 2.445 1.00 0.00 N ATOM 576 CA LEU A 37 0.832 -6.913 0.977 1.00 0.00 C ATOM 577 C LEU A 37 0.564 -8.382 0.649 1.00 0.00 C ATOM 578 O LEU A 37 1.373 -9.055 0.044 1.00 0.00 O ATOM 579 CB LEU A 37 2.060 -6.435 0.198 1.00 0.00 C ATOM 580 CG LEU A 37 2.141 -4.904 0.206 1.00 0.00 C ATOM 581 CD1 LEU A 37 1.789 -4.351 1.588 1.00 0.00 C ATOM 582 CD2 LEU A 37 3.560 -4.472 -0.156 1.00 0.00 C ATOM 0 HA LEU A 37 -0.017 -6.291 0.693 1.00 0.00 H new ATOM 0 HB2 LEU A 37 2.964 -6.855 0.640 1.00 0.00 H new ATOM 0 HB3 LEU A 37 2.009 -6.797 -0.829 1.00 0.00 H new ATOM 0 HG LEU A 37 1.429 -4.514 -0.522 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.853 -3.263 1.572 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.775 -4.651 1.853 1.00 0.00 H new ATOM 0 HD13 LEU A 37 2.488 -4.744 2.326 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.621 -3.384 -0.151 1.00 0.00 H new ATOM 0 HD22 LEU A 37 4.261 -4.878 0.573 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.812 -4.845 -1.149 1.00 0.00 H new ATOM 594 N GLN A 38 -0.573 -8.873 1.047 1.00 0.00 N ATOM 595 CA GLN A 38 -0.928 -10.283 0.778 1.00 0.00 C ATOM 596 C GLN A 38 -2.023 -10.279 -0.271 1.00 0.00 C ATOM 597 O GLN A 38 -2.627 -9.251 -0.515 1.00 0.00 O ATOM 598 CB GLN A 38 -1.440 -10.936 2.065 1.00 0.00 C ATOM 599 CG GLN A 38 -0.729 -10.316 3.270 1.00 0.00 C ATOM 600 CD GLN A 38 -0.736 -11.303 4.438 1.00 0.00 C ATOM 601 OE1 GLN A 38 0.249 -11.441 5.135 1.00 0.00 O ATOM 602 NE2 GLN A 38 -1.813 -12.001 4.685 1.00 0.00 N ATOM 0 H GLN A 38 -1.281 -8.344 1.556 1.00 0.00 H new ATOM 0 HA GLN A 38 -0.062 -10.845 0.427 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -2.517 -10.795 2.153 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -1.260 -12.011 2.037 1.00 0.00 H new ATOM 0 HG2 GLN A 38 0.297 -10.058 3.006 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -1.226 -9.390 3.561 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -2.641 -11.886 4.100 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -1.826 -12.661 5.463 1.00 0.00 H new ATOM 611 N PRO A 39 -2.251 -11.412 -0.866 1.00 0.00 N ATOM 612 CA PRO A 39 -3.270 -11.535 -1.906 1.00 0.00 C ATOM 613 C PRO A 39 -4.658 -11.384 -1.289 1.00 0.00 C ATOM 614 O PRO A 39 -5.311 -12.343 -0.932 1.00 0.00 O ATOM 615 CB PRO A 39 -3.031 -12.926 -2.500 1.00 0.00 C ATOM 616 CG PRO A 39 -2.251 -13.720 -1.425 1.00 0.00 C ATOM 617 CD PRO A 39 -1.546 -12.671 -0.545 1.00 0.00 C ATOM 0 HA PRO A 39 -3.211 -10.767 -2.677 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -3.975 -13.416 -2.739 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -2.462 -12.862 -3.427 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -2.925 -14.337 -0.831 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.527 -14.392 -1.886 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -1.628 -12.917 0.514 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -0.483 -12.604 -0.776 1.00 0.00 H new ATOM 625 N GLY A 40 -5.094 -10.163 -1.158 1.00 0.00 N ATOM 626 CA GLY A 40 -6.424 -9.888 -0.561 1.00 0.00 C ATOM 627 C GLY A 40 -6.283 -8.867 0.579 1.00 0.00 C ATOM 628 O GLY A 40 -7.188 -8.704 1.373 1.00 0.00 O ATOM 0 H GLY A 40 -4.575 -9.333 -1.445 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -7.102 -9.504 -1.323 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.860 -10.812 -0.182 1.00 0.00 H new ATOM 632 N ASP A 41 -5.170 -8.173 0.681 1.00 0.00 N ATOM 633 CA ASP A 41 -5.035 -7.179 1.791 1.00 0.00 C ATOM 634 C ASP A 41 -5.019 -5.765 1.214 1.00 0.00 C ATOM 635 O ASP A 41 -4.645 -5.556 0.081 1.00 0.00 O ATOM 636 CB ASP A 41 -3.735 -7.432 2.551 1.00 0.00 C ATOM 637 CG ASP A 41 -4.038 -7.916 3.972 1.00 0.00 C ATOM 638 OD1 ASP A 41 -5.151 -7.713 4.427 1.00 0.00 O ATOM 639 OD2 ASP A 41 -3.147 -8.480 4.585 1.00 0.00 O ATOM 0 H ASP A 41 -4.367 -8.251 0.057 1.00 0.00 H new ATOM 0 HA ASP A 41 -5.880 -7.284 2.472 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -3.137 -8.176 2.025 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -3.144 -6.517 2.589 1.00 0.00 H new ATOM 644 N LYS A 42 -5.425 -4.788 1.987 1.00 0.00 N ATOM 645 CA LYS A 42 -5.445 -3.388 1.479 1.00 0.00 C ATOM 646 C LYS A 42 -4.058 -2.759 1.612 1.00 0.00 C ATOM 647 O LYS A 42 -3.240 -3.189 2.402 1.00 0.00 O ATOM 648 CB LYS A 42 -6.449 -2.574 2.297 1.00 0.00 C ATOM 649 CG LYS A 42 -7.871 -2.990 1.921 1.00 0.00 C ATOM 650 CD LYS A 42 -8.463 -3.849 3.040 1.00 0.00 C ATOM 651 CE LYS A 42 -9.976 -3.631 3.105 1.00 0.00 C ATOM 652 NZ LYS A 42 -10.440 -3.795 4.511 1.00 0.00 N ATOM 0 H LYS A 42 -5.743 -4.903 2.949 1.00 0.00 H new ATOM 0 HA LYS A 42 -5.734 -3.392 0.428 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.282 -2.735 3.362 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -6.309 -1.509 2.109 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.489 -2.107 1.760 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -7.863 -3.548 0.985 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -8.244 -4.901 2.860 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -8.006 -3.587 3.994 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -10.227 -2.634 2.742 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -10.485 -4.344 2.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -11.468 -3.647 4.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -10.213 -4.755 4.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -9.963 -3.098 5.118 1.00 0.00 H new ATOM 666 N LEU A 43 -3.785 -1.752 0.827 1.00 0.00 N ATOM 667 CA LEU A 43 -2.455 -1.095 0.876 1.00 0.00 C ATOM 668 C LEU A 43 -2.615 0.423 0.776 1.00 0.00 C ATOM 669 O LEU A 43 -3.376 0.926 -0.028 1.00 0.00 O ATOM 670 CB LEU A 43 -1.629 -1.584 -0.306 1.00 0.00 C ATOM 671 CG LEU A 43 -0.400 -2.347 0.189 1.00 0.00 C ATOM 672 CD1 LEU A 43 0.620 -2.407 -0.934 1.00 0.00 C ATOM 673 CD2 LEU A 43 0.226 -1.638 1.395 1.00 0.00 C ATOM 0 H LEU A 43 -4.435 -1.355 0.149 1.00 0.00 H new ATOM 0 HA LEU A 43 -1.962 -1.341 1.817 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -2.236 -2.230 -0.941 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.318 -0.737 -0.917 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.701 -3.351 0.490 1.00 0.00 H new ATOM 0 HD11 LEU A 43 1.503 -2.949 -0.595 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.186 -2.920 -1.792 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.904 -1.395 -1.222 1.00 0.00 H new ATOM 0 HD21 LEU A 43 1.099 -2.196 1.732 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.528 -0.631 1.108 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.503 -1.582 2.203 1.00 0.00 H new ATOM 685 N THR A 44 -1.906 1.157 1.591 1.00 0.00 N ATOM 686 CA THR A 44 -2.013 2.636 1.557 1.00 0.00 C ATOM 687 C THR A 44 -1.334 3.193 0.306 1.00 0.00 C ATOM 688 O THR A 44 -0.159 2.990 0.082 1.00 0.00 O ATOM 689 CB THR A 44 -1.324 3.229 2.791 1.00 0.00 C ATOM 690 OG1 THR A 44 -2.278 3.392 3.830 1.00 0.00 O ATOM 691 CG2 THR A 44 -0.709 4.593 2.438 1.00 0.00 C ATOM 0 H THR A 44 -1.253 0.788 2.283 1.00 0.00 H new ATOM 0 HA THR A 44 -3.069 2.905 1.547 1.00 0.00 H new ATOM 0 HB THR A 44 -0.534 2.555 3.123 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.839 3.770 4.621 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.220 5.011 3.318 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.024 4.466 1.642 1.00 0.00 H new ATOM 0 HG23 THR A 44 -1.494 5.271 2.103 1.00 0.00 H new ATOM 699 N LEU A 45 -2.055 3.933 -0.484 1.00 0.00 N ATOM 700 CA LEU A 45 -1.442 4.551 -1.687 1.00 0.00 C ATOM 701 C LEU A 45 -1.478 6.064 -1.490 1.00 0.00 C ATOM 702 O LEU A 45 -1.969 6.795 -2.328 1.00 0.00 O ATOM 703 CB LEU A 45 -2.225 4.194 -2.955 1.00 0.00 C ATOM 704 CG LEU A 45 -1.685 2.915 -3.584 1.00 0.00 C ATOM 705 CD1 LEU A 45 -2.752 2.353 -4.513 1.00 0.00 C ATOM 706 CD2 LEU A 45 -0.434 3.225 -4.406 1.00 0.00 C ATOM 0 H LEU A 45 -3.045 4.137 -0.348 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.423 4.183 -1.807 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.280 4.068 -2.712 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -2.158 5.013 -3.671 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.433 2.199 -2.802 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.386 1.436 -4.975 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -3.655 2.136 -3.942 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.980 3.084 -5.289 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.055 2.306 -4.852 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.684 3.935 -5.195 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.329 3.656 -3.758 1.00 0.00 H new ATOM 718 N PHE A 46 -0.946 6.542 -0.387 1.00 0.00 N ATOM 719 CA PHE A 46 -0.926 8.015 -0.143 1.00 0.00 C ATOM 720 C PHE A 46 -0.290 8.682 -1.358 1.00 0.00 C ATOM 721 O PHE A 46 -0.511 9.843 -1.637 1.00 0.00 O ATOM 722 CB PHE A 46 -0.086 8.327 1.099 1.00 0.00 C ATOM 723 CG PHE A 46 -0.973 8.473 2.311 1.00 0.00 C ATOM 724 CD1 PHE A 46 -2.173 9.187 2.225 1.00 0.00 C ATOM 725 CD2 PHE A 46 -0.586 7.895 3.526 1.00 0.00 C ATOM 726 CE1 PHE A 46 -2.988 9.321 3.355 1.00 0.00 C ATOM 727 CE2 PHE A 46 -1.400 8.030 4.655 1.00 0.00 C ATOM 728 CZ PHE A 46 -2.602 8.743 4.569 1.00 0.00 C ATOM 0 H PHE A 46 -0.527 5.975 0.350 1.00 0.00 H new ATOM 0 HA PHE A 46 -1.940 8.383 0.016 1.00 0.00 H new ATOM 0 HB2 PHE A 46 0.639 7.530 1.265 1.00 0.00 H new ATOM 0 HB3 PHE A 46 0.480 9.245 0.942 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -2.470 9.634 1.288 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.341 7.345 3.591 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -3.915 9.871 3.290 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.102 7.585 5.593 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.231 8.847 5.440 1.00 0.00 H new ATOM 738 N VAL A 47 0.499 7.923 -2.068 1.00 0.00 N ATOM 739 CA VAL A 47 1.186 8.407 -3.283 1.00 0.00 C ATOM 740 C VAL A 47 0.264 9.332 -4.082 1.00 0.00 C ATOM 741 O VAL A 47 -0.911 9.065 -4.246 1.00 0.00 O ATOM 742 CB VAL A 47 1.557 7.182 -4.124 1.00 0.00 C ATOM 743 CG1 VAL A 47 2.822 6.537 -3.581 1.00 0.00 C ATOM 744 CG2 VAL A 47 0.441 6.133 -4.063 1.00 0.00 C ATOM 0 H VAL A 47 0.698 6.949 -1.839 1.00 0.00 H new ATOM 0 HA VAL A 47 2.078 8.973 -3.014 1.00 0.00 H new ATOM 0 HB VAL A 47 1.707 7.517 -5.150 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.076 5.667 -4.187 1.00 0.00 H new ATOM 0 HG12 VAL A 47 3.641 7.256 -3.617 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.658 6.225 -2.550 1.00 0.00 H new ATOM 0 HG21 VAL A 47 0.720 5.269 -4.666 1.00 0.00 H new ATOM 0 HG22 VAL A 47 0.291 5.821 -3.029 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -0.483 6.562 -4.450 1.00 0.00 H new