USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=13 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 54 HIS : no HE2:sc= 0.902 K(o=2,f=-7.2!) USER MOD Set 1.2: A 56 HIS : no HE2:sc= 1.08 K(o=2,f=-11!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -156:sc= -0.157 (180deg=-1.29!) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 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 -74:sc= -1.34 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.0082) USER MOD Single : A 18 LYS NZ :NH3+ -154:sc= -0.165 (180deg=-0.68) USER MOD Single : A 31 SER OG : rot -66:sc= 0.0935 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= -0.392 X(o=-0.39,f=-0.089) USER MOD Single : A 52 HIS : no HD1:sc= -0.136 X(o=-0.14,f=-0.18) USER MOD Single : A 53 HIS : no HD1:sc= -2.02! C(o=-2!,f=-3.5!) USER MOD Single : A 55 HIS : no HD1:sc= -0.251 K(o=-0.25,f=-0.83) USER MOD Single : A 57 HIS : no HD1:sc= -0.496 X(o=-0.5,f=-0.46) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -2.574 -40.519 -3.303 1.00 0.00 N ATOM 2 CA MET A 1 -2.094 -41.257 -2.139 1.00 0.00 C ATOM 3 C MET A 1 -1.604 -40.298 -1.060 1.00 0.00 C ATOM 4 O MET A 1 -1.717 -39.080 -1.201 1.00 0.00 O ATOM 5 CB MET A 1 -0.954 -42.191 -2.549 1.00 0.00 C ATOM 6 CG MET A 1 -1.389 -43.030 -3.751 1.00 0.00 C ATOM 7 SD MET A 1 0.008 -44.024 -4.330 1.00 0.00 S ATOM 8 CE MET A 1 -0.493 -45.586 -3.564 1.00 0.00 C ATOM 0 H1 MET A 1 -3.251 -41.106 -3.831 1.00 0.00 H new ATOM 0 H2 MET A 1 -3.043 -39.645 -2.991 1.00 0.00 H new ATOM 0 H3 MET A 1 -1.770 -40.280 -3.918 1.00 0.00 H new ATOM 0 HA MET A 1 -2.920 -41.844 -1.738 1.00 0.00 H new ATOM 0 HB2 MET A 1 -0.066 -41.610 -2.800 1.00 0.00 H new ATOM 0 HB3 MET A 1 -0.685 -42.841 -1.716 1.00 0.00 H new ATOM 0 HG2 MET A 1 -2.220 -43.678 -3.474 1.00 0.00 H new ATOM 0 HG3 MET A 1 -1.744 -42.381 -4.552 1.00 0.00 H new ATOM 0 HE1 MET A 1 0.242 -46.357 -3.796 1.00 0.00 H new ATOM 0 HE2 MET A 1 -0.555 -45.458 -2.483 1.00 0.00 H new ATOM 0 HE3 MET A 1 -1.467 -45.885 -3.951 1.00 0.00 H new ATOM 18 N THR A 2 -1.061 -40.855 0.018 1.00 0.00 N ATOM 19 CA THR A 2 -0.556 -40.039 1.116 1.00 0.00 C ATOM 20 C THR A 2 0.852 -39.542 0.810 1.00 0.00 C ATOM 21 O THR A 2 1.506 -38.937 1.659 1.00 0.00 O ATOM 22 CB THR A 2 -0.543 -40.856 2.410 1.00 0.00 C ATOM 23 OG1 THR A 2 0.651 -41.624 2.469 1.00 0.00 O ATOM 24 CG2 THR A 2 -1.756 -41.787 2.441 1.00 0.00 C ATOM 0 H THR A 2 -0.960 -41.861 0.154 1.00 0.00 H new ATOM 0 HA THR A 2 -1.213 -39.178 1.237 1.00 0.00 H new ATOM 0 HB THR A 2 -0.585 -40.183 3.267 1.00 0.00 H new ATOM 0 HG1 THR A 2 0.663 -42.147 3.298 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.745 -42.368 3.363 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.670 -41.195 2.396 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.718 -42.462 1.586 1.00 0.00 H new ATOM 32 N TYR A 3 1.312 -39.800 -0.410 1.00 0.00 N ATOM 33 CA TYR A 3 2.644 -39.373 -0.820 1.00 0.00 C ATOM 34 C TYR A 3 2.554 -38.216 -1.809 1.00 0.00 C ATOM 35 O TYR A 3 3.502 -37.449 -1.971 1.00 0.00 O ATOM 36 CB TYR A 3 3.392 -40.542 -1.466 1.00 0.00 C ATOM 37 CG TYR A 3 4.370 -41.128 -0.475 1.00 0.00 C ATOM 38 CD1 TYR A 3 5.663 -40.603 -0.374 1.00 0.00 C ATOM 39 CD2 TYR A 3 3.982 -42.197 0.342 1.00 0.00 C ATOM 40 CE1 TYR A 3 6.570 -41.147 0.544 1.00 0.00 C ATOM 41 CE2 TYR A 3 4.889 -42.741 1.259 1.00 0.00 C ATOM 42 CZ TYR A 3 6.183 -42.217 1.360 1.00 0.00 C ATOM 43 OH TYR A 3 7.077 -42.754 2.264 1.00 0.00 O ATOM 0 H TYR A 3 0.786 -40.299 -1.127 1.00 0.00 H new ATOM 0 HA TYR A 3 3.187 -39.039 0.065 1.00 0.00 H new ATOM 0 HB2 TYR A 3 2.684 -41.306 -1.789 1.00 0.00 H new ATOM 0 HB3 TYR A 3 3.921 -40.201 -2.356 1.00 0.00 H new ATOM 0 HD1 TYR A 3 5.962 -39.778 -1.004 1.00 0.00 H new ATOM 0 HD2 TYR A 3 2.984 -42.602 0.265 1.00 0.00 H new ATOM 0 HE1 TYR A 3 7.568 -40.741 0.623 1.00 0.00 H new ATOM 0 HE2 TYR A 3 4.590 -43.566 1.889 1.00 0.00 H new ATOM 0 HH TYR A 3 6.648 -43.488 2.751 1.00 0.00 H new ATOM 53 N PHE A 4 1.406 -38.097 -2.471 1.00 0.00 N ATOM 54 CA PHE A 4 1.204 -37.029 -3.442 1.00 0.00 C ATOM 55 C PHE A 4 1.509 -35.672 -2.816 1.00 0.00 C ATOM 56 O PHE A 4 2.043 -34.780 -3.474 1.00 0.00 O ATOM 57 CB PHE A 4 -0.239 -37.046 -3.948 1.00 0.00 C ATOM 58 CG PHE A 4 -0.269 -36.618 -5.396 1.00 0.00 C ATOM 59 CD1 PHE A 4 0.251 -37.461 -6.386 1.00 0.00 C ATOM 60 CD2 PHE A 4 -0.816 -35.378 -5.749 1.00 0.00 C ATOM 61 CE1 PHE A 4 0.224 -37.063 -7.729 1.00 0.00 C ATOM 62 CE2 PHE A 4 -0.842 -34.981 -7.091 1.00 0.00 C ATOM 63 CZ PHE A 4 -0.322 -35.823 -8.081 1.00 0.00 C ATOM 0 H PHE A 4 0.608 -38.722 -2.353 1.00 0.00 H new ATOM 0 HA PHE A 4 1.883 -37.193 -4.279 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.660 -38.046 -3.844 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.855 -36.377 -3.347 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.673 -38.417 -6.114 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -1.218 -34.728 -4.986 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.625 -37.713 -8.493 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.263 -34.025 -7.363 1.00 0.00 H new ATOM 0 HZ PHE A 4 -0.342 -35.516 -9.116 1.00 0.00 H new ATOM 73 N TYR A 5 1.167 -35.523 -1.540 1.00 0.00 N ATOM 74 CA TYR A 5 1.411 -34.270 -0.837 1.00 0.00 C ATOM 75 C TYR A 5 2.902 -34.089 -0.573 1.00 0.00 C ATOM 76 O TYR A 5 3.493 -33.082 -0.960 1.00 0.00 O ATOM 77 CB TYR A 5 0.652 -34.256 0.491 1.00 0.00 C ATOM 78 CG TYR A 5 0.573 -32.841 1.010 1.00 0.00 C ATOM 79 CD1 TYR A 5 -0.227 -31.899 0.353 1.00 0.00 C ATOM 80 CD2 TYR A 5 1.300 -32.470 2.148 1.00 0.00 C ATOM 81 CE1 TYR A 5 -0.300 -30.585 0.832 1.00 0.00 C ATOM 82 CE2 TYR A 5 1.229 -31.157 2.627 1.00 0.00 C ATOM 83 CZ TYR A 5 0.428 -30.214 1.969 1.00 0.00 C ATOM 84 OH TYR A 5 0.357 -28.920 2.442 1.00 0.00 O ATOM 0 H TYR A 5 0.724 -36.248 -0.976 1.00 0.00 H new ATOM 0 HA TYR A 5 1.059 -33.450 -1.463 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -0.351 -34.661 0.353 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.156 -34.894 1.217 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.788 -32.186 -0.524 1.00 0.00 H new ATOM 0 HD2 TYR A 5 1.916 -33.197 2.656 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.917 -29.858 0.325 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.791 -30.871 3.503 1.00 0.00 H new ATOM 0 HH TYR A 5 0.921 -28.831 3.238 1.00 0.00 H new ATOM 94 N VAL A 6 3.503 -35.073 0.087 1.00 0.00 N ATOM 95 CA VAL A 6 4.927 -35.014 0.394 1.00 0.00 C ATOM 96 C VAL A 6 5.731 -34.714 -0.866 1.00 0.00 C ATOM 97 O VAL A 6 6.826 -34.158 -0.798 1.00 0.00 O ATOM 98 CB VAL A 6 5.386 -36.345 0.995 1.00 0.00 C ATOM 99 CG1 VAL A 6 6.816 -36.204 1.518 1.00 0.00 C ATOM 100 CG2 VAL A 6 4.457 -36.729 2.148 1.00 0.00 C ATOM 0 H VAL A 6 3.031 -35.915 0.417 1.00 0.00 H new ATOM 0 HA VAL A 6 5.095 -34.215 1.116 1.00 0.00 H new ATOM 0 HB VAL A 6 5.355 -37.119 0.229 1.00 0.00 H new ATOM 0 HG11 VAL A 6 7.142 -37.152 1.946 1.00 0.00 H new ATOM 0 HG12 VAL A 6 7.478 -35.929 0.697 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.848 -35.430 2.285 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.782 -37.677 2.577 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.488 -35.954 2.914 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.438 -36.830 1.776 1.00 0.00 H new ATOM 110 N THR A 7 5.175 -35.083 -2.017 1.00 0.00 N ATOM 111 CA THR A 7 5.849 -34.846 -3.289 1.00 0.00 C ATOM 112 C THR A 7 5.733 -33.378 -3.686 1.00 0.00 C ATOM 113 O THR A 7 6.710 -32.759 -4.105 1.00 0.00 O ATOM 114 CB THR A 7 5.229 -35.722 -4.381 1.00 0.00 C ATOM 115 OG1 THR A 7 4.011 -36.278 -3.905 1.00 0.00 O ATOM 116 CG2 THR A 7 6.198 -36.849 -4.747 1.00 0.00 C ATOM 0 H THR A 7 4.268 -35.543 -2.095 1.00 0.00 H new ATOM 0 HA THR A 7 6.903 -35.101 -3.175 1.00 0.00 H new ATOM 0 HB THR A 7 5.031 -35.115 -5.265 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.206 -36.985 -3.255 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.755 -37.472 -5.524 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.132 -36.422 -5.112 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.398 -37.457 -3.865 1.00 0.00 H new ATOM 124 N ASP A 8 4.531 -32.826 -3.545 1.00 0.00 N ATOM 125 CA ASP A 8 4.301 -31.428 -3.887 1.00 0.00 C ATOM 126 C ASP A 8 4.955 -30.521 -2.858 1.00 0.00 C ATOM 127 O ASP A 8 5.246 -29.355 -3.128 1.00 0.00 O ATOM 128 CB ASP A 8 2.799 -31.141 -3.952 1.00 0.00 C ATOM 129 CG ASP A 8 2.540 -29.905 -4.807 1.00 0.00 C ATOM 130 OD1 ASP A 8 3.411 -29.554 -5.585 1.00 0.00 O ATOM 131 OD2 ASP A 8 1.473 -29.328 -4.671 1.00 0.00 O ATOM 0 H ASP A 8 3.709 -33.321 -3.199 1.00 0.00 H new ATOM 0 HA ASP A 8 4.743 -31.232 -4.864 1.00 0.00 H new ATOM 0 HB2 ASP A 8 2.274 -32.000 -4.371 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.406 -30.987 -2.947 1.00 0.00 H new ATOM 136 N TYR A 9 5.186 -31.073 -1.678 1.00 0.00 N ATOM 137 CA TYR A 9 5.813 -30.325 -0.596 1.00 0.00 C ATOM 138 C TYR A 9 7.208 -29.864 -1.007 1.00 0.00 C ATOM 139 O TYR A 9 7.766 -28.939 -0.417 1.00 0.00 O ATOM 140 CB TYR A 9 5.910 -31.200 0.655 1.00 0.00 C ATOM 141 CG TYR A 9 6.146 -30.325 1.864 1.00 0.00 C ATOM 142 CD1 TYR A 9 7.438 -29.868 2.155 1.00 0.00 C ATOM 143 CD2 TYR A 9 5.076 -29.974 2.694 1.00 0.00 C ATOM 144 CE1 TYR A 9 7.657 -29.057 3.275 1.00 0.00 C ATOM 145 CE2 TYR A 9 5.296 -29.164 3.815 1.00 0.00 C ATOM 146 CZ TYR A 9 6.586 -28.705 4.105 1.00 0.00 C ATOM 147 OH TYR A 9 6.802 -27.906 5.209 1.00 0.00 O ATOM 0 H TYR A 9 4.949 -32.037 -1.443 1.00 0.00 H new ATOM 0 HA TYR A 9 5.201 -29.450 -0.379 1.00 0.00 H new ATOM 0 HB2 TYR A 9 4.992 -31.775 0.782 1.00 0.00 H new ATOM 0 HB3 TYR A 9 6.723 -31.918 0.548 1.00 0.00 H new ATOM 0 HD1 TYR A 9 8.265 -30.141 1.516 1.00 0.00 H new ATOM 0 HD2 TYR A 9 4.080 -30.328 2.470 1.00 0.00 H new ATOM 0 HE1 TYR A 9 8.652 -28.703 3.499 1.00 0.00 H new ATOM 0 HE2 TYR A 9 4.470 -28.893 4.456 1.00 0.00 H new ATOM 0 HH TYR A 9 5.953 -27.756 5.676 1.00 0.00 H new ATOM 157 N LEU A 10 7.763 -30.515 -2.024 1.00 0.00 N ATOM 158 CA LEU A 10 9.091 -30.163 -2.509 1.00 0.00 C ATOM 159 C LEU A 10 8.990 -29.146 -3.642 1.00 0.00 C ATOM 160 O LEU A 10 9.966 -28.882 -4.344 1.00 0.00 O ATOM 161 CB LEU A 10 9.816 -31.417 -3.004 1.00 0.00 C ATOM 162 CG LEU A 10 10.677 -31.987 -1.874 1.00 0.00 C ATOM 163 CD1 LEU A 10 9.774 -32.522 -0.761 1.00 0.00 C ATOM 164 CD2 LEU A 10 11.542 -33.127 -2.417 1.00 0.00 C ATOM 0 H LEU A 10 7.317 -31.284 -2.525 1.00 0.00 H new ATOM 0 HA LEU A 10 9.656 -29.721 -1.688 1.00 0.00 H new ATOM 0 HB2 LEU A 10 9.092 -32.162 -3.335 1.00 0.00 H new ATOM 0 HB3 LEU A 10 10.440 -31.174 -3.864 1.00 0.00 H new ATOM 0 HG LEU A 10 11.317 -31.200 -1.476 1.00 0.00 H new ATOM 0 HD11 LEU A 10 10.389 -32.928 0.043 1.00 0.00 H new ATOM 0 HD12 LEU A 10 9.157 -31.712 -0.372 1.00 0.00 H new ATOM 0 HD13 LEU A 10 9.133 -33.308 -1.159 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.155 -33.533 -1.613 1.00 0.00 H new ATOM 0 HD22 LEU A 10 10.900 -33.912 -2.816 1.00 0.00 H new ATOM 0 HD23 LEU A 10 12.187 -32.748 -3.210 1.00 0.00 H new ATOM 176 N ASP A 11 7.801 -28.575 -3.809 1.00 0.00 N ATOM 177 CA ASP A 11 7.573 -27.584 -4.851 1.00 0.00 C ATOM 178 C ASP A 11 6.762 -26.418 -4.298 1.00 0.00 C ATOM 179 O ASP A 11 5.699 -26.610 -3.710 1.00 0.00 O ATOM 180 CB ASP A 11 6.825 -28.222 -6.023 1.00 0.00 C ATOM 181 CG ASP A 11 7.798 -29.003 -6.899 1.00 0.00 C ATOM 182 OD1 ASP A 11 8.917 -29.215 -6.464 1.00 0.00 O ATOM 183 OD2 ASP A 11 7.408 -29.379 -7.993 1.00 0.00 O ATOM 0 H ASP A 11 6.983 -28.782 -3.236 1.00 0.00 H new ATOM 0 HA ASP A 11 8.537 -27.213 -5.199 1.00 0.00 H new ATOM 0 HB2 ASP A 11 6.046 -28.886 -5.649 1.00 0.00 H new ATOM 0 HB3 ASP A 11 6.331 -27.450 -6.613 1.00 0.00 H new ATOM 188 N VAL A 12 7.275 -25.209 -4.487 1.00 0.00 N ATOM 189 CA VAL A 12 6.591 -24.016 -4.001 1.00 0.00 C ATOM 190 C VAL A 12 6.675 -22.886 -5.023 1.00 0.00 C ATOM 191 O VAL A 12 7.553 -22.027 -4.946 1.00 0.00 O ATOM 192 CB VAL A 12 7.217 -23.560 -2.682 1.00 0.00 C ATOM 193 CG1 VAL A 12 6.579 -24.325 -1.522 1.00 0.00 C ATOM 194 CG2 VAL A 12 8.722 -23.838 -2.709 1.00 0.00 C ATOM 0 H VAL A 12 8.155 -25.028 -4.969 1.00 0.00 H new ATOM 0 HA VAL A 12 5.541 -24.264 -3.843 1.00 0.00 H new ATOM 0 HB VAL A 12 7.046 -22.492 -2.550 1.00 0.00 H new ATOM 0 HG11 VAL A 12 7.025 -24.000 -0.582 1.00 0.00 H new ATOM 0 HG12 VAL A 12 5.507 -24.128 -1.502 1.00 0.00 H new ATOM 0 HG13 VAL A 12 6.749 -25.394 -1.654 1.00 0.00 H new ATOM 0 HG21 VAL A 12 9.169 -23.513 -1.769 1.00 0.00 H new ATOM 0 HG22 VAL A 12 8.892 -24.906 -2.842 1.00 0.00 H new ATOM 0 HG23 VAL A 12 9.178 -23.293 -3.535 1.00 0.00 H new ATOM 204 N PRO A 13 5.777 -22.875 -5.970 1.00 0.00 N ATOM 205 CA PRO A 13 5.734 -21.829 -7.035 1.00 0.00 C ATOM 206 C PRO A 13 5.724 -20.417 -6.455 1.00 0.00 C ATOM 207 O PRO A 13 4.982 -20.126 -5.517 1.00 0.00 O ATOM 208 CB PRO A 13 4.430 -22.119 -7.784 1.00 0.00 C ATOM 209 CG PRO A 13 4.108 -23.549 -7.498 1.00 0.00 C ATOM 210 CD PRO A 13 4.701 -23.866 -6.127 1.00 0.00 C ATOM 0 HA PRO A 13 6.615 -21.866 -7.676 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.629 -21.462 -7.444 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.548 -21.951 -8.854 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.030 -23.711 -7.500 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.530 -24.201 -8.263 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.955 -23.774 -5.338 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.086 -24.885 -6.084 1.00 0.00 H new ATOM 218 N SER A 14 6.551 -19.542 -7.021 1.00 0.00 N ATOM 219 CA SER A 14 6.626 -18.161 -6.553 1.00 0.00 C ATOM 220 C SER A 14 5.315 -17.432 -6.836 1.00 0.00 C ATOM 221 O SER A 14 5.071 -16.343 -6.312 1.00 0.00 O ATOM 222 CB SER A 14 7.778 -17.437 -7.248 1.00 0.00 C ATOM 223 OG SER A 14 7.915 -16.135 -6.695 1.00 0.00 O ATOM 0 H SER A 14 7.174 -19.762 -7.798 1.00 0.00 H new ATOM 0 HA SER A 14 6.801 -18.167 -5.477 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.704 -17.998 -7.122 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.588 -17.372 -8.319 1.00 0.00 H new ATOM 0 HG SER A 14 8.654 -15.668 -7.137 1.00 0.00 H new ATOM 229 N ASN A 15 4.475 -18.042 -7.663 1.00 0.00 N ATOM 230 CA ASN A 15 3.192 -17.443 -8.003 1.00 0.00 C ATOM 231 C ASN A 15 2.394 -17.168 -6.735 1.00 0.00 C ATOM 232 O ASN A 15 1.548 -16.275 -6.703 1.00 0.00 O ATOM 233 CB ASN A 15 2.401 -18.377 -8.920 1.00 0.00 C ATOM 234 CG ASN A 15 1.865 -17.601 -10.118 1.00 0.00 C ATOM 235 OD1 ASN A 15 0.754 -17.074 -10.073 1.00 0.00 O ATOM 236 ND2 ASN A 15 2.595 -17.497 -11.196 1.00 0.00 N ATOM 0 H ASN A 15 4.657 -18.942 -8.107 1.00 0.00 H new ATOM 0 HA ASN A 15 3.371 -16.503 -8.524 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.039 -19.192 -9.260 1.00 0.00 H new ATOM 0 HB3 ASN A 15 1.575 -18.827 -8.369 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.244 -16.979 -12.001 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.516 -17.934 -11.232 1.00 0.00 H new ATOM 243 N ILE A 16 2.676 -17.940 -5.690 1.00 0.00 N ATOM 244 CA ILE A 16 1.984 -17.765 -4.421 1.00 0.00 C ATOM 245 C ILE A 16 2.524 -16.547 -3.699 1.00 0.00 C ATOM 246 O ILE A 16 1.864 -15.962 -2.843 1.00 0.00 O ATOM 247 CB ILE A 16 2.157 -19.007 -3.546 1.00 0.00 C ATOM 248 CG1 ILE A 16 1.652 -20.237 -4.305 1.00 0.00 C ATOM 249 CG2 ILE A 16 1.355 -18.839 -2.253 1.00 0.00 C ATOM 250 CD1 ILE A 16 2.218 -21.502 -3.659 1.00 0.00 C ATOM 0 H ILE A 16 3.372 -18.685 -5.697 1.00 0.00 H new ATOM 0 HA ILE A 16 0.922 -17.620 -4.620 1.00 0.00 H new ATOM 0 HB ILE A 16 3.212 -19.136 -3.302 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.562 -20.265 -4.290 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.956 -20.183 -5.350 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.479 -19.725 -1.630 1.00 0.00 H new ATOM 0 HG22 ILE A 16 1.714 -17.963 -1.713 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.300 -18.710 -2.494 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.859 -22.378 -4.199 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.307 -21.474 -3.697 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.892 -21.557 -2.620 1.00 0.00 H new ATOM 262 N ALA A 17 3.729 -16.175 -4.071 1.00 0.00 N ATOM 263 CA ALA A 17 4.393 -15.016 -3.487 1.00 0.00 C ATOM 264 C ALA A 17 3.802 -13.731 -4.054 1.00 0.00 C ATOM 265 O ALA A 17 3.760 -12.700 -3.386 1.00 0.00 O ATOM 266 CB ALA A 17 5.888 -15.066 -3.797 1.00 0.00 C ATOM 0 H ALA A 17 4.278 -16.659 -4.781 1.00 0.00 H new ATOM 0 HA ALA A 17 4.243 -15.033 -2.407 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.380 -14.198 -3.358 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.316 -15.976 -3.377 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.036 -15.060 -4.877 1.00 0.00 H new ATOM 272 N LYS A 18 3.343 -13.818 -5.294 1.00 0.00 N ATOM 273 CA LYS A 18 2.744 -12.677 -5.972 1.00 0.00 C ATOM 274 C LYS A 18 1.249 -12.666 -5.722 1.00 0.00 C ATOM 275 O LYS A 18 0.619 -11.612 -5.646 1.00 0.00 O ATOM 276 CB LYS A 18 3.019 -12.753 -7.476 1.00 0.00 C ATOM 277 CG LYS A 18 2.377 -11.554 -8.177 1.00 0.00 C ATOM 278 CD LYS A 18 2.378 -11.787 -9.689 1.00 0.00 C ATOM 279 CE LYS A 18 1.473 -10.757 -10.366 1.00 0.00 C ATOM 280 NZ LYS A 18 0.057 -11.001 -9.965 1.00 0.00 N ATOM 0 H LYS A 18 3.374 -14.670 -5.853 1.00 0.00 H new ATOM 0 HA LYS A 18 3.183 -11.759 -5.581 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.093 -12.762 -7.659 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.619 -13.682 -7.883 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.356 -11.414 -7.820 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.926 -10.643 -7.938 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.393 -11.707 -10.079 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.029 -12.795 -9.912 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.774 -9.749 -10.081 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.573 -10.825 -11.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.580 -10.642 -10.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.098 -12.022 -9.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.140 -10.510 -9.070 1.00 0.00 H new ATOM 294 N ILE A 19 0.698 -13.859 -5.586 1.00 0.00 N ATOM 295 CA ILE A 19 -0.723 -14.009 -5.329 1.00 0.00 C ATOM 296 C ILE A 19 -0.997 -13.756 -3.857 1.00 0.00 C ATOM 297 O ILE A 19 -2.137 -13.529 -3.454 1.00 0.00 O ATOM 298 CB ILE A 19 -1.179 -15.420 -5.699 1.00 0.00 C ATOM 299 CG1 ILE A 19 -1.015 -15.633 -7.207 1.00 0.00 C ATOM 300 CG2 ILE A 19 -2.648 -15.604 -5.311 1.00 0.00 C ATOM 301 CD1 ILE A 19 -2.263 -15.131 -7.936 1.00 0.00 C ATOM 0 H ILE A 19 1.213 -14.737 -5.649 1.00 0.00 H new ATOM 0 HA ILE A 19 -1.274 -13.290 -5.935 1.00 0.00 H new ATOM 0 HB ILE A 19 -0.571 -16.148 -5.163 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.134 -15.101 -7.566 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.858 -16.690 -7.420 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.971 -16.611 -5.576 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.762 -15.457 -4.237 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -3.259 -14.875 -5.844 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -2.144 -15.284 -9.009 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -3.136 -15.682 -7.586 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.400 -14.069 -7.734 1.00 0.00 H new ATOM 313 N ILE A 20 0.064 -13.803 -3.056 1.00 0.00 N ATOM 314 CA ILE A 20 -0.079 -13.578 -1.618 1.00 0.00 C ATOM 315 C ILE A 20 0.419 -12.190 -1.222 1.00 0.00 C ATOM 316 O ILE A 20 -0.202 -11.511 -0.405 1.00 0.00 O ATOM 317 CB ILE A 20 0.699 -14.635 -0.834 1.00 0.00 C ATOM 318 CG1 ILE A 20 0.329 -14.542 0.647 1.00 0.00 C ATOM 319 CG2 ILE A 20 2.198 -14.390 -0.995 1.00 0.00 C ATOM 320 CD1 ILE A 20 0.883 -15.760 1.387 1.00 0.00 C ATOM 0 H ILE A 20 1.016 -13.991 -3.369 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.140 -13.651 -1.378 1.00 0.00 H new ATOM 0 HB ILE A 20 0.449 -15.625 -1.214 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.734 -13.626 1.077 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.754 -14.496 0.760 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.752 -15.144 -0.436 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.465 -14.451 -2.050 1.00 0.00 H new ATOM 0 HG23 ILE A 20 2.448 -13.400 -0.614 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.620 -15.695 2.443 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.457 -16.669 0.962 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.968 -15.786 1.284 1.00 0.00 H new ATOM 332 N ILE A 21 1.546 -11.779 -1.794 1.00 0.00 N ATOM 333 CA ILE A 21 2.115 -10.475 -1.475 1.00 0.00 C ATOM 334 C ILE A 21 1.604 -9.405 -2.436 1.00 0.00 C ATOM 335 O ILE A 21 1.693 -8.209 -2.153 1.00 0.00 O ATOM 336 CB ILE A 21 3.645 -10.545 -1.536 1.00 0.00 C ATOM 337 CG1 ILE A 21 4.235 -9.620 -0.471 1.00 0.00 C ATOM 338 CG2 ILE A 21 4.135 -10.108 -2.920 1.00 0.00 C ATOM 339 CD1 ILE A 21 4.300 -10.361 0.866 1.00 0.00 C ATOM 0 H ILE A 21 2.078 -12.323 -2.473 1.00 0.00 H new ATOM 0 HA ILE A 21 1.805 -10.204 -0.466 1.00 0.00 H new ATOM 0 HB ILE A 21 3.965 -11.571 -1.353 1.00 0.00 H new ATOM 0 HG12 ILE A 21 5.232 -9.295 -0.768 1.00 0.00 H new ATOM 0 HG13 ILE A 21 3.623 -8.723 -0.373 1.00 0.00 H new ATOM 0 HG21 ILE A 21 5.223 -10.161 -2.954 1.00 0.00 H new ATOM 0 HG22 ILE A 21 3.716 -10.768 -3.680 1.00 0.00 H new ATOM 0 HG23 ILE A 21 3.815 -9.084 -3.113 1.00 0.00 H new ATOM 0 HD11 ILE A 21 4.720 -9.703 1.627 1.00 0.00 H new ATOM 0 HD12 ILE A 21 3.296 -10.664 1.163 1.00 0.00 H new ATOM 0 HD13 ILE A 21 4.930 -11.244 0.762 1.00 0.00 H new ATOM 351 N GLY A 22 1.072 -9.839 -3.572 1.00 0.00 N ATOM 352 CA GLY A 22 0.554 -8.907 -4.565 1.00 0.00 C ATOM 353 C GLY A 22 -0.374 -7.882 -3.921 1.00 0.00 C ATOM 354 O GLY A 22 -0.251 -6.679 -4.159 1.00 0.00 O ATOM 0 H GLY A 22 0.988 -10.823 -3.827 1.00 0.00 H new ATOM 0 HA2 GLY A 22 1.382 -8.395 -5.056 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.015 -9.456 -5.338 1.00 0.00 H new ATOM 358 N PRO A 23 -1.294 -8.339 -3.116 1.00 0.00 N ATOM 359 CA PRO A 23 -2.270 -7.451 -2.421 1.00 0.00 C ATOM 360 C PRO A 23 -1.578 -6.343 -1.632 1.00 0.00 C ATOM 361 O PRO A 23 -2.130 -5.258 -1.456 1.00 0.00 O ATOM 362 CB PRO A 23 -3.032 -8.394 -1.484 1.00 0.00 C ATOM 363 CG PRO A 23 -2.848 -9.762 -2.055 1.00 0.00 C ATOM 364 CD PRO A 23 -1.504 -9.754 -2.782 1.00 0.00 C ATOM 0 HA PRO A 23 -2.920 -6.934 -3.127 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -2.641 -8.337 -0.468 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -4.088 -8.129 -1.435 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -2.858 -10.515 -1.267 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -3.658 -10.008 -2.741 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -0.704 -10.138 -2.149 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -1.529 -10.377 -3.676 1.00 0.00 H new ATOM 372 N LEU A 24 -0.364 -6.620 -1.164 1.00 0.00 N ATOM 373 CA LEU A 24 0.387 -5.629 -0.402 1.00 0.00 C ATOM 374 C LEU A 24 1.049 -4.637 -1.343 1.00 0.00 C ATOM 375 O LEU A 24 1.026 -3.431 -1.104 1.00 0.00 O ATOM 376 CB LEU A 24 1.447 -6.313 0.465 1.00 0.00 C ATOM 377 CG LEU A 24 1.305 -5.842 1.916 1.00 0.00 C ATOM 378 CD1 LEU A 24 0.100 -6.530 2.561 1.00 0.00 C ATOM 379 CD2 LEU A 24 2.571 -6.200 2.701 1.00 0.00 C ATOM 0 H LEU A 24 0.115 -7.511 -1.297 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.306 -5.094 0.248 1.00 0.00 H new ATOM 0 HB2 LEU A 24 1.333 -7.396 0.410 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.444 -6.078 0.092 1.00 0.00 H new ATOM 0 HG LEU A 24 1.162 -4.762 1.930 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.001 -6.195 3.593 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.804 -6.276 2.007 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.245 -7.610 2.543 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.467 -5.864 3.733 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.716 -7.280 2.684 1.00 0.00 H new ATOM 0 HD23 LEU A 24 3.432 -5.711 2.245 1.00 0.00 H new ATOM 391 N ILE A 25 1.616 -5.149 -2.425 1.00 0.00 N ATOM 392 CA ILE A 25 2.253 -4.287 -3.404 1.00 0.00 C ATOM 393 C ILE A 25 1.290 -3.171 -3.777 1.00 0.00 C ATOM 394 O ILE A 25 1.701 -2.050 -4.077 1.00 0.00 O ATOM 395 CB ILE A 25 2.633 -5.087 -4.651 1.00 0.00 C ATOM 396 CG1 ILE A 25 3.404 -6.342 -4.234 1.00 0.00 C ATOM 397 CG2 ILE A 25 3.512 -4.228 -5.561 1.00 0.00 C ATOM 398 CD1 ILE A 25 4.599 -5.941 -3.368 1.00 0.00 C ATOM 0 H ILE A 25 1.647 -6.145 -2.644 1.00 0.00 H new ATOM 0 HA ILE A 25 3.163 -3.864 -2.978 1.00 0.00 H new ATOM 0 HB ILE A 25 1.729 -5.376 -5.187 1.00 0.00 H new ATOM 0 HG12 ILE A 25 2.750 -7.017 -3.681 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.746 -6.882 -5.117 1.00 0.00 H new ATOM 0 HG21 ILE A 25 3.783 -4.798 -6.450 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.964 -3.333 -5.857 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.417 -3.939 -5.026 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.149 -6.834 -3.070 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.256 -5.283 -3.937 1.00 0.00 H new ATOM 0 HD13 ILE A 25 4.245 -5.420 -2.479 1.00 0.00 H new ATOM 410 N PHE A 26 0.001 -3.496 -3.755 1.00 0.00 N ATOM 411 CA PHE A 26 -1.033 -2.523 -4.090 1.00 0.00 C ATOM 412 C PHE A 26 -1.063 -1.395 -3.065 1.00 0.00 C ATOM 413 O PHE A 26 -1.076 -0.217 -3.422 1.00 0.00 O ATOM 414 CB PHE A 26 -2.399 -3.209 -4.138 1.00 0.00 C ATOM 415 CG PHE A 26 -3.290 -2.498 -5.128 1.00 0.00 C ATOM 416 CD1 PHE A 26 -2.909 -2.403 -6.472 1.00 0.00 C ATOM 417 CD2 PHE A 26 -4.499 -1.933 -4.702 1.00 0.00 C ATOM 418 CE1 PHE A 26 -3.735 -1.745 -7.389 1.00 0.00 C ATOM 419 CE2 PHE A 26 -5.325 -1.274 -5.621 1.00 0.00 C ATOM 420 CZ PHE A 26 -4.943 -1.180 -6.964 1.00 0.00 C ATOM 0 H PHE A 26 -0.351 -4.421 -3.510 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.804 -2.101 -5.068 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -2.282 -4.254 -4.424 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -2.857 -3.199 -3.149 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -1.977 -2.838 -6.801 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.794 -2.006 -3.666 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -3.441 -1.673 -8.426 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -6.257 -0.838 -5.293 1.00 0.00 H new ATOM 0 HZ PHE A 26 -5.580 -0.672 -7.672 1.00 0.00 H new ATOM 430 N VAL A 27 -1.072 -1.763 -1.788 1.00 0.00 N ATOM 431 CA VAL A 27 -1.101 -0.772 -0.718 1.00 0.00 C ATOM 432 C VAL A 27 0.127 0.130 -0.792 1.00 0.00 C ATOM 433 O VAL A 27 0.045 1.331 -0.536 1.00 0.00 O ATOM 434 CB VAL A 27 -1.141 -1.473 0.641 1.00 0.00 C ATOM 435 CG1 VAL A 27 -1.327 -0.434 1.749 1.00 0.00 C ATOM 436 CG2 VAL A 27 -2.310 -2.464 0.670 1.00 0.00 C ATOM 0 H VAL A 27 -1.060 -2.732 -1.470 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.995 -0.160 -0.837 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.205 -2.008 0.800 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.355 -0.935 2.717 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.496 0.271 1.730 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.262 0.103 1.591 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.339 -2.964 1.638 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.245 -1.928 0.510 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.178 -3.206 -0.118 1.00 0.00 H new ATOM 446 N PHE A 28 1.266 -0.458 -1.145 1.00 0.00 N ATOM 447 CA PHE A 28 2.507 0.302 -1.251 1.00 0.00 C ATOM 448 C PHE A 28 2.473 1.219 -2.468 1.00 0.00 C ATOM 449 O PHE A 28 3.044 2.310 -2.451 1.00 0.00 O ATOM 450 CB PHE A 28 3.698 -0.652 -1.361 1.00 0.00 C ATOM 451 CG PHE A 28 4.965 0.085 -1.000 1.00 0.00 C ATOM 452 CD1 PHE A 28 5.132 0.595 0.293 1.00 0.00 C ATOM 453 CD2 PHE A 28 5.970 0.260 -1.958 1.00 0.00 C ATOM 454 CE1 PHE A 28 6.306 1.281 0.627 1.00 0.00 C ATOM 455 CE2 PHE A 28 7.144 0.945 -1.623 1.00 0.00 C ATOM 456 CZ PHE A 28 7.312 1.455 -0.330 1.00 0.00 C ATOM 0 H PHE A 28 1.356 -1.451 -1.361 1.00 0.00 H new ATOM 0 HA PHE A 28 2.613 0.912 -0.354 1.00 0.00 H new ATOM 0 HB2 PHE A 28 3.558 -1.504 -0.696 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.770 -1.047 -2.375 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.356 0.459 1.032 1.00 0.00 H new ATOM 0 HD2 PHE A 28 5.840 -0.133 -2.955 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.435 1.676 1.624 1.00 0.00 H new ATOM 0 HE2 PHE A 28 7.920 1.080 -2.362 1.00 0.00 H new ATOM 0 HZ PHE A 28 8.218 1.983 -0.071 1.00 0.00 H new ATOM 466 N LEU A 29 1.794 0.773 -3.519 1.00 0.00 N ATOM 467 CA LEU A 29 1.688 1.565 -4.737 1.00 0.00 C ATOM 468 C LEU A 29 0.761 2.751 -4.509 1.00 0.00 C ATOM 469 O LEU A 29 0.941 3.818 -5.095 1.00 0.00 O ATOM 470 CB LEU A 29 1.149 0.703 -5.881 1.00 0.00 C ATOM 471 CG LEU A 29 1.147 1.516 -7.177 1.00 0.00 C ATOM 472 CD1 LEU A 29 2.560 2.031 -7.458 1.00 0.00 C ATOM 473 CD2 LEU A 29 0.687 0.629 -8.337 1.00 0.00 C ATOM 0 H LEU A 29 1.313 -0.126 -3.552 1.00 0.00 H new ATOM 0 HA LEU A 29 2.680 1.931 -5.003 1.00 0.00 H new ATOM 0 HB2 LEU A 29 1.765 -0.189 -6.000 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.139 0.364 -5.650 1.00 0.00 H new ATOM 0 HG LEU A 29 0.466 2.361 -7.074 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.559 2.610 -8.381 1.00 0.00 H new ATOM 0 HD12 LEU A 29 2.887 2.664 -6.633 1.00 0.00 H new ATOM 0 HD13 LEU A 29 3.241 1.186 -7.560 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.686 1.209 -9.260 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.367 -0.216 -8.440 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.320 0.262 -8.138 1.00 0.00 H new ATOM 485 N PHE A 30 -0.229 2.554 -3.645 1.00 0.00 N ATOM 486 CA PHE A 30 -1.182 3.611 -3.334 1.00 0.00 C ATOM 487 C PHE A 30 -0.520 4.685 -2.477 1.00 0.00 C ATOM 488 O PHE A 30 -0.745 5.879 -2.674 1.00 0.00 O ATOM 489 CB PHE A 30 -2.380 3.027 -2.582 1.00 0.00 C ATOM 490 CG PHE A 30 -3.475 2.677 -3.561 1.00 0.00 C ATOM 491 CD1 PHE A 30 -3.174 1.954 -4.722 1.00 0.00 C ATOM 492 CD2 PHE A 30 -4.793 3.075 -3.307 1.00 0.00 C ATOM 493 CE1 PHE A 30 -4.192 1.628 -5.627 1.00 0.00 C ATOM 494 CE2 PHE A 30 -5.810 2.749 -4.211 1.00 0.00 C ATOM 495 CZ PHE A 30 -5.509 2.026 -5.372 1.00 0.00 C ATOM 0 H PHE A 30 -0.391 1.677 -3.150 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.522 4.059 -4.268 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.076 2.138 -2.029 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.749 3.747 -1.851 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.157 1.648 -4.919 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.025 3.634 -2.413 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -3.960 1.069 -6.522 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -6.827 3.055 -4.013 1.00 0.00 H new ATOM 0 HZ PHE A 30 -6.294 1.776 -6.071 1.00 0.00 H new ATOM 505 N SER A 31 0.299 4.249 -1.523 1.00 0.00 N ATOM 506 CA SER A 31 0.991 5.178 -0.635 1.00 0.00 C ATOM 507 C SER A 31 2.036 5.980 -1.399 1.00 0.00 C ATOM 508 O SER A 31 2.230 7.170 -1.151 1.00 0.00 O ATOM 509 CB SER A 31 1.665 4.411 0.502 1.00 0.00 C ATOM 510 OG SER A 31 3.002 4.101 0.133 1.00 0.00 O ATOM 0 H SER A 31 0.499 3.265 -1.346 1.00 0.00 H new ATOM 0 HA SER A 31 0.255 5.868 -0.222 1.00 0.00 H new ATOM 0 HB2 SER A 31 1.657 5.008 1.414 1.00 0.00 H new ATOM 0 HB3 SER A 31 1.113 3.496 0.716 1.00 0.00 H new ATOM 0 HG SER A 31 2.996 3.465 -0.613 1.00 0.00 H new ATOM 516 N VAL A 32 2.709 5.314 -2.325 1.00 0.00 N ATOM 517 CA VAL A 32 3.742 5.962 -3.125 1.00 0.00 C ATOM 518 C VAL A 32 3.132 6.997 -4.064 1.00 0.00 C ATOM 519 O VAL A 32 3.620 8.122 -4.164 1.00 0.00 O ATOM 520 CB VAL A 32 4.500 4.916 -3.943 1.00 0.00 C ATOM 521 CG1 VAL A 32 5.532 5.612 -4.833 1.00 0.00 C ATOM 522 CG2 VAL A 32 5.213 3.947 -2.998 1.00 0.00 C ATOM 0 H VAL A 32 2.561 4.328 -2.542 1.00 0.00 H new ATOM 0 HA VAL A 32 4.431 6.467 -2.448 1.00 0.00 H new ATOM 0 HB VAL A 32 3.796 4.364 -4.566 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.072 4.866 -5.416 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.025 6.302 -5.507 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.235 6.165 -4.210 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.753 3.201 -3.581 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.916 4.499 -2.374 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.478 3.450 -2.365 1.00 0.00 H new ATOM 532 N VAL A 33 2.065 6.608 -4.754 1.00 0.00 N ATOM 533 CA VAL A 33 1.404 7.516 -5.684 1.00 0.00 C ATOM 534 C VAL A 33 0.937 8.777 -4.965 1.00 0.00 C ATOM 535 O VAL A 33 1.322 9.885 -5.331 1.00 0.00 O ATOM 536 CB VAL A 33 0.205 6.823 -6.333 1.00 0.00 C ATOM 537 CG1 VAL A 33 -0.762 7.878 -6.872 1.00 0.00 C ATOM 538 CG2 VAL A 33 0.690 5.941 -7.486 1.00 0.00 C ATOM 0 H VAL A 33 1.644 5.681 -4.689 1.00 0.00 H new ATOM 0 HA VAL A 33 2.121 7.796 -6.455 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.304 6.207 -5.592 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.617 7.385 -7.335 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -1.106 8.508 -6.052 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.253 8.493 -7.614 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.164 5.446 -7.950 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.198 6.558 -8.227 1.00 0.00 H new ATOM 0 HG23 VAL A 33 1.381 5.190 -7.104 1.00 0.00 H new ATOM 548 N ILE A 34 0.112 8.597 -3.938 1.00 0.00 N ATOM 549 CA ILE A 34 -0.399 9.731 -3.172 1.00 0.00 C ATOM 550 C ILE A 34 0.744 10.478 -2.504 1.00 0.00 C ATOM 551 O ILE A 34 0.607 11.640 -2.124 1.00 0.00 O ATOM 552 CB ILE A 34 -1.398 9.250 -2.118 1.00 0.00 C ATOM 553 CG1 ILE A 34 -2.027 10.460 -1.421 1.00 0.00 C ATOM 554 CG2 ILE A 34 -0.675 8.386 -1.084 1.00 0.00 C ATOM 555 CD1 ILE A 34 -3.119 9.987 -0.461 1.00 0.00 C ATOM 0 H ILE A 34 -0.215 7.685 -3.618 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.907 10.410 -3.856 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.178 8.661 -2.601 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.264 11.015 -0.875 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.449 11.140 -2.161 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.388 8.044 -0.334 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.227 7.524 -1.579 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.106 8.973 -0.601 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.566 10.849 0.035 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.887 9.451 -1.019 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.684 9.324 0.287 1.00 0.00 H new ATOM 567 N GLY A 35 1.873 9.803 -2.370 1.00 0.00 N ATOM 568 CA GLY A 35 3.042 10.412 -1.753 1.00 0.00 C ATOM 569 C GLY A 35 3.627 11.483 -2.654 1.00 0.00 C ATOM 570 O GLY A 35 3.765 12.640 -2.259 1.00 0.00 O ATOM 0 H GLY A 35 2.006 8.840 -2.677 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.767 10.848 -0.793 1.00 0.00 H new ATOM 0 HA3 GLY A 35 3.793 9.648 -1.553 1.00 0.00 H new ATOM 574 N SER A 36 3.950 11.089 -3.877 1.00 0.00 N ATOM 575 CA SER A 36 4.496 12.022 -4.843 1.00 0.00 C ATOM 576 C SER A 36 3.426 13.035 -5.201 1.00 0.00 C ATOM 577 O SER A 36 3.718 14.160 -5.607 1.00 0.00 O ATOM 578 CB SER A 36 4.952 11.280 -6.099 1.00 0.00 C ATOM 579 OG SER A 36 5.650 12.180 -6.950 1.00 0.00 O ATOM 0 H SER A 36 3.843 10.134 -4.220 1.00 0.00 H new ATOM 0 HA SER A 36 5.359 12.529 -4.412 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.597 10.444 -5.827 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.091 10.862 -6.621 1.00 0.00 H new ATOM 0 HG SER A 36 5.945 11.706 -7.756 1.00 0.00 H new ATOM 585 N ILE A 37 2.176 12.616 -5.038 1.00 0.00 N ATOM 586 CA ILE A 37 1.044 13.488 -5.338 1.00 0.00 C ATOM 587 C ILE A 37 0.897 14.550 -4.251 1.00 0.00 C ATOM 588 O ILE A 37 0.579 15.705 -4.535 1.00 0.00 O ATOM 589 CB ILE A 37 -0.246 12.659 -5.471 1.00 0.00 C ATOM 590 CG1 ILE A 37 -0.920 12.979 -6.808 1.00 0.00 C ATOM 591 CG2 ILE A 37 -1.215 12.981 -4.328 1.00 0.00 C ATOM 592 CD1 ILE A 37 -1.320 14.456 -6.842 1.00 0.00 C ATOM 0 H ILE A 37 1.921 11.687 -4.703 1.00 0.00 H new ATOM 0 HA ILE A 37 1.226 13.991 -6.288 1.00 0.00 H new ATOM 0 HB ILE A 37 0.013 11.601 -5.426 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -0.241 12.757 -7.631 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.800 12.350 -6.942 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -2.121 12.385 -4.440 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.743 12.748 -3.374 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.472 14.040 -4.356 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -1.799 14.681 -7.795 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -2.015 14.664 -6.028 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -0.431 15.076 -6.728 1.00 0.00 H new ATOM 604 N TYR A 38 1.130 14.145 -3.007 1.00 0.00 N ATOM 605 CA TYR A 38 1.021 15.068 -1.882 1.00 0.00 C ATOM 606 C TYR A 38 1.737 16.377 -2.194 1.00 0.00 C ATOM 607 O TYR A 38 1.178 17.459 -2.015 1.00 0.00 O ATOM 608 CB TYR A 38 1.627 14.439 -0.625 1.00 0.00 C ATOM 609 CG TYR A 38 1.049 15.106 0.600 1.00 0.00 C ATOM 610 CD1 TYR A 38 -0.309 14.956 0.904 1.00 0.00 C ATOM 611 CD2 TYR A 38 1.871 15.877 1.431 1.00 0.00 C ATOM 612 CE1 TYR A 38 -0.845 15.575 2.040 1.00 0.00 C ATOM 613 CE2 TYR A 38 1.335 16.496 2.567 1.00 0.00 C ATOM 614 CZ TYR A 38 -0.023 16.345 2.871 1.00 0.00 C ATOM 615 OH TYR A 38 -0.551 16.955 3.991 1.00 0.00 O ATOM 0 H TYR A 38 1.393 13.193 -2.753 1.00 0.00 H new ATOM 0 HA TYR A 38 -0.035 15.275 -1.709 1.00 0.00 H new ATOM 0 HB2 TYR A 38 1.417 13.370 -0.603 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.711 14.551 -0.636 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -0.944 14.363 0.262 1.00 0.00 H new ATOM 0 HD2 TYR A 38 2.919 15.994 1.196 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.893 15.458 2.275 1.00 0.00 H new ATOM 0 HE2 TYR A 38 1.969 17.090 3.208 1.00 0.00 H new ATOM 0 HH TYR A 38 0.155 17.450 4.457 1.00 0.00 H new ATOM 625 N LEU A 39 2.976 16.273 -2.663 1.00 0.00 N ATOM 626 CA LEU A 39 3.755 17.458 -2.998 1.00 0.00 C ATOM 627 C LEU A 39 2.959 18.369 -3.927 1.00 0.00 C ATOM 628 O LEU A 39 3.046 19.594 -3.836 1.00 0.00 O ATOM 629 CB LEU A 39 5.063 17.051 -3.679 1.00 0.00 C ATOM 630 CG LEU A 39 6.031 16.497 -2.632 1.00 0.00 C ATOM 631 CD1 LEU A 39 6.664 15.206 -3.155 1.00 0.00 C ATOM 632 CD2 LEU A 39 7.130 17.527 -2.360 1.00 0.00 C ATOM 0 H LEU A 39 3.459 15.388 -2.819 1.00 0.00 H new ATOM 0 HA LEU A 39 3.980 17.996 -2.077 1.00 0.00 H new ATOM 0 HB2 LEU A 39 4.869 16.299 -4.444 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.507 17.910 -4.182 1.00 0.00 H new ATOM 0 HG LEU A 39 5.489 16.289 -1.710 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.354 14.811 -2.409 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.883 14.472 -3.352 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.207 15.414 -4.077 1.00 0.00 H new ATOM 0 HD21 LEU A 39 7.821 17.134 -1.614 1.00 0.00 H new ATOM 0 HD22 LEU A 39 7.672 17.733 -3.283 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.681 18.448 -1.989 1.00 0.00 H new ATOM 644 N PHE A 40 2.183 17.761 -4.818 1.00 0.00 N ATOM 645 CA PHE A 40 1.373 18.524 -5.759 1.00 0.00 C ATOM 646 C PHE A 40 0.187 19.162 -5.043 1.00 0.00 C ATOM 647 O PHE A 40 -0.311 20.209 -5.455 1.00 0.00 O ATOM 648 CB PHE A 40 0.866 17.606 -6.877 1.00 0.00 C ATOM 649 CG PHE A 40 1.446 18.045 -8.202 1.00 0.00 C ATOM 650 CD1 PHE A 40 2.813 18.328 -8.309 1.00 0.00 C ATOM 651 CD2 PHE A 40 0.616 18.168 -9.323 1.00 0.00 C ATOM 652 CE1 PHE A 40 3.351 18.733 -9.537 1.00 0.00 C ATOM 653 CE2 PHE A 40 1.153 18.574 -10.551 1.00 0.00 C ATOM 654 CZ PHE A 40 2.521 18.856 -10.658 1.00 0.00 C ATOM 0 H PHE A 40 2.098 16.749 -4.908 1.00 0.00 H new ATOM 0 HA PHE A 40 1.991 19.311 -6.190 1.00 0.00 H new ATOM 0 HB2 PHE A 40 1.149 16.574 -6.669 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -0.223 17.635 -6.919 1.00 0.00 H new ATOM 0 HD1 PHE A 40 3.453 18.234 -7.444 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -0.438 17.950 -9.241 1.00 0.00 H new ATOM 0 HE1 PHE A 40 4.406 18.950 -9.619 1.00 0.00 H new ATOM 0 HE2 PHE A 40 0.513 18.670 -11.415 1.00 0.00 H new ATOM 0 HZ PHE A 40 2.936 19.168 -11.605 1.00 0.00 H new ATOM 664 N LEU A 41 -0.262 18.521 -3.968 1.00 0.00 N ATOM 665 CA LEU A 41 -1.392 19.036 -3.201 1.00 0.00 C ATOM 666 C LEU A 41 -0.919 20.038 -2.160 1.00 0.00 C ATOM 667 O LEU A 41 -1.717 20.764 -1.568 1.00 0.00 O ATOM 668 CB LEU A 41 -2.135 17.887 -2.516 1.00 0.00 C ATOM 669 CG LEU A 41 -3.452 17.622 -3.247 1.00 0.00 C ATOM 670 CD1 LEU A 41 -4.434 18.760 -2.964 1.00 0.00 C ATOM 671 CD2 LEU A 41 -3.188 17.540 -4.753 1.00 0.00 C ATOM 0 H LEU A 41 0.135 17.652 -3.611 1.00 0.00 H new ATOM 0 HA LEU A 41 -2.071 19.540 -3.889 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.518 16.988 -2.519 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -2.330 18.137 -1.473 1.00 0.00 H new ATOM 0 HG LEU A 41 -3.878 16.682 -2.898 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.372 18.569 -3.486 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.621 18.821 -1.892 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.010 19.702 -3.312 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.125 17.351 -5.277 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -2.762 18.482 -5.099 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.489 16.729 -4.956 1.00 0.00 H new ATOM 683 N ARG A 42 0.386 20.069 -1.948 1.00 0.00 N ATOM 684 CA ARG A 42 0.972 20.987 -0.978 1.00 0.00 C ATOM 685 C ARG A 42 0.697 22.429 -1.387 1.00 0.00 C ATOM 686 O ARG A 42 0.952 23.364 -0.627 1.00 0.00 O ATOM 687 CB ARG A 42 2.481 20.757 -0.882 1.00 0.00 C ATOM 688 CG ARG A 42 3.029 21.466 0.358 1.00 0.00 C ATOM 689 CD ARG A 42 4.552 21.335 0.390 1.00 0.00 C ATOM 690 NE ARG A 42 5.159 22.296 -0.523 1.00 0.00 N ATOM 691 CZ ARG A 42 5.359 23.558 -0.159 1.00 0.00 C ATOM 692 NH1 ARG A 42 5.017 23.956 1.036 1.00 0.00 N ATOM 693 NH2 ARG A 42 5.895 24.401 -0.998 1.00 0.00 N ATOM 0 H ARG A 42 1.059 19.474 -2.430 1.00 0.00 H new ATOM 0 HA ARG A 42 0.520 20.801 -0.004 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.694 19.689 -0.827 1.00 0.00 H new ATOM 0 HB3 ARG A 42 2.975 21.135 -1.777 1.00 0.00 H new ATOM 0 HG2 ARG A 42 2.744 22.518 0.344 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.597 21.031 1.259 1.00 0.00 H new ATOM 0 HD2 ARG A 42 4.918 21.504 1.403 1.00 0.00 H new ATOM 0 HD3 ARG A 42 4.843 20.323 0.110 1.00 0.00 H new ATOM 0 HE ARG A 42 5.435 21.994 -1.457 1.00 0.00 H new ATOM 0 HH11 ARG A 42 4.596 23.298 1.692 1.00 0.00 H new ATOM 0 HH12 ARG A 42 5.171 24.925 1.314 1.00 0.00 H new ATOM 0 HH21 ARG A 42 6.160 24.091 -1.933 1.00 0.00 H new ATOM 0 HH22 ARG A 42 6.049 25.370 -0.719 1.00 0.00 H new ATOM 707 N LYS A 43 0.169 22.600 -2.595 1.00 0.00 N ATOM 708 CA LYS A 43 -0.145 23.929 -3.102 1.00 0.00 C ATOM 709 C LYS A 43 -1.601 24.278 -2.812 1.00 0.00 C ATOM 710 O LYS A 43 -2.080 25.349 -3.184 1.00 0.00 O ATOM 711 CB LYS A 43 0.106 23.983 -4.611 1.00 0.00 C ATOM 712 CG LYS A 43 -0.972 23.173 -5.335 1.00 0.00 C ATOM 713 CD LYS A 43 -0.451 22.733 -6.705 1.00 0.00 C ATOM 714 CE LYS A 43 -1.523 21.903 -7.414 1.00 0.00 C ATOM 715 NZ LYS A 43 -2.227 22.751 -8.417 1.00 0.00 N ATOM 0 H LYS A 43 -0.049 21.838 -3.237 1.00 0.00 H new ATOM 0 HA LYS A 43 0.498 24.653 -2.602 1.00 0.00 H new ATOM 0 HB2 LYS A 43 0.093 25.017 -4.956 1.00 0.00 H new ATOM 0 HB3 LYS A 43 1.093 23.583 -4.841 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -1.245 22.301 -4.742 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.874 23.773 -5.454 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -0.194 23.605 -7.306 1.00 0.00 H new ATOM 0 HD3 LYS A 43 0.461 22.147 -6.589 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -1.067 21.044 -7.905 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -2.236 21.513 -6.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -2.956 22.186 -8.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -2.675 23.557 -7.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -1.542 23.102 -9.117 1.00 0.00 H new ATOM 729 N ARG A 44 -2.298 23.363 -2.146 1.00 0.00 N ATOM 730 CA ARG A 44 -3.701 23.578 -1.810 1.00 0.00 C ATOM 731 C ARG A 44 -4.025 22.968 -0.449 1.00 0.00 C ATOM 732 O ARG A 44 -3.134 22.750 0.373 1.00 0.00 O ATOM 733 CB ARG A 44 -4.594 22.946 -2.880 1.00 0.00 C ATOM 734 CG ARG A 44 -5.941 23.669 -2.921 1.00 0.00 C ATOM 735 CD ARG A 44 -5.976 24.618 -4.121 1.00 0.00 C ATOM 736 NE ARG A 44 -6.054 23.857 -5.364 1.00 0.00 N ATOM 737 CZ ARG A 44 -5.772 24.423 -6.534 1.00 0.00 C ATOM 738 NH1 ARG A 44 -5.419 25.679 -6.583 1.00 0.00 N ATOM 739 NH2 ARG A 44 -5.850 23.723 -7.632 1.00 0.00 N ATOM 0 H ARG A 44 -1.917 22.471 -1.830 1.00 0.00 H new ATOM 0 HA ARG A 44 -3.887 24.651 -1.768 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -4.109 23.006 -3.854 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.745 21.888 -2.663 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -6.752 22.945 -2.993 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.094 24.228 -1.998 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.834 25.286 -4.041 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -5.084 25.244 -4.125 1.00 0.00 H new ATOM 0 HE ARG A 44 -6.329 22.875 -5.335 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -5.360 26.226 -5.724 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -5.203 26.113 -7.480 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -6.127 22.742 -7.593 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -5.634 24.157 -8.530 1.00 0.00 H new ATOM 753 N GLN A 45 -5.305 22.695 -0.216 1.00 0.00 N ATOM 754 CA GLN A 45 -5.735 22.111 1.049 1.00 0.00 C ATOM 755 C GLN A 45 -4.808 22.534 2.184 1.00 0.00 C ATOM 756 O GLN A 45 -4.012 21.736 2.680 1.00 0.00 O ATOM 757 CB GLN A 45 -5.747 20.584 0.943 1.00 0.00 C ATOM 758 CG GLN A 45 -6.856 20.145 -0.016 1.00 0.00 C ATOM 759 CD GLN A 45 -7.726 19.082 0.646 1.00 0.00 C ATOM 760 OE1 GLN A 45 -8.945 19.079 0.469 1.00 0.00 O ATOM 761 NE2 GLN A 45 -7.172 18.176 1.405 1.00 0.00 N ATOM 0 H GLN A 45 -6.058 22.868 -0.882 1.00 0.00 H new ATOM 0 HA GLN A 45 -6.741 22.470 1.266 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -4.781 20.227 0.586 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.907 20.142 1.927 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -7.466 21.003 -0.297 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -6.420 19.750 -0.934 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -6.162 18.180 1.550 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -7.749 17.464 1.853 1.00 0.00 H new ATOM 770 N PRO A 46 -4.901 23.767 2.599 1.00 0.00 N ATOM 771 CA PRO A 46 -4.060 24.314 3.703 1.00 0.00 C ATOM 772 C PRO A 46 -4.111 23.433 4.949 1.00 0.00 C ATOM 773 O PRO A 46 -5.076 23.478 5.712 1.00 0.00 O ATOM 774 CB PRO A 46 -4.668 25.691 3.982 1.00 0.00 C ATOM 775 CG PRO A 46 -5.381 26.078 2.729 1.00 0.00 C ATOM 776 CD PRO A 46 -5.822 24.777 2.056 1.00 0.00 C ATOM 0 HA PRO A 46 -3.006 24.361 3.429 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -5.355 25.652 4.827 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -3.895 26.417 4.233 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -6.241 26.709 2.952 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -4.727 26.651 2.072 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -6.859 24.538 2.290 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -5.747 24.843 0.971 1.00 0.00 H new ATOM 784 N ASP A 47 -3.071 22.628 5.144 1.00 0.00 N ATOM 785 CA ASP A 47 -3.009 21.738 6.290 1.00 0.00 C ATOM 786 C ASP A 47 -2.868 22.525 7.583 1.00 0.00 C ATOM 787 O ASP A 47 -2.146 22.125 8.497 1.00 0.00 O ATOM 788 CB ASP A 47 -1.845 20.758 6.142 1.00 0.00 C ATOM 789 CG ASP A 47 -1.797 19.820 7.343 1.00 0.00 C ATOM 790 OD1 ASP A 47 -2.752 19.811 8.101 1.00 0.00 O ATOM 791 OD2 ASP A 47 -0.806 19.123 7.486 1.00 0.00 O ATOM 0 H ASP A 47 -2.263 22.576 4.523 1.00 0.00 H new ATOM 0 HA ASP A 47 -3.942 21.175 6.331 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -1.959 20.181 5.224 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -0.906 21.306 6.060 1.00 0.00 H new ATOM 796 N GLY A 48 -3.569 23.643 7.647 1.00 0.00 N ATOM 797 CA GLY A 48 -3.532 24.497 8.831 1.00 0.00 C ATOM 798 C GLY A 48 -3.026 25.893 8.484 1.00 0.00 C ATOM 799 O GLY A 48 -2.907 26.251 7.313 1.00 0.00 O ATOM 0 H GLY A 48 -4.171 23.984 6.897 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -4.529 24.566 9.265 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -2.886 24.050 9.586 1.00 0.00 H new ATOM 803 N PRO A 49 -2.730 26.679 9.484 1.00 0.00 N ATOM 804 CA PRO A 49 -2.226 28.071 9.295 1.00 0.00 C ATOM 805 C PRO A 49 -1.020 28.122 8.361 1.00 0.00 C ATOM 806 O PRO A 49 -0.231 27.179 8.298 1.00 0.00 O ATOM 807 CB PRO A 49 -1.839 28.521 10.708 1.00 0.00 C ATOM 808 CG PRO A 49 -2.618 27.647 11.635 1.00 0.00 C ATOM 809 CD PRO A 49 -2.846 26.324 10.906 1.00 0.00 C ATOM 0 HA PRO A 49 -2.974 28.714 8.832 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -0.767 28.412 10.874 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -2.081 29.572 10.865 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -2.073 27.487 12.565 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -3.568 28.112 11.898 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -2.106 25.577 11.193 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -3.826 25.906 11.135 1.00 0.00 H new ATOM 817 N LEU A 50 -0.887 29.227 7.636 1.00 0.00 N ATOM 818 CA LEU A 50 0.226 29.390 6.708 1.00 0.00 C ATOM 819 C LEU A 50 0.880 30.755 6.892 1.00 0.00 C ATOM 820 O LEU A 50 0.265 31.789 6.634 1.00 0.00 O ATOM 821 CB LEU A 50 -0.272 29.250 5.267 1.00 0.00 C ATOM 822 CG LEU A 50 0.602 28.243 4.518 1.00 0.00 C ATOM 823 CD1 LEU A 50 0.177 28.190 3.050 1.00 0.00 C ATOM 824 CD2 LEU A 50 2.068 28.675 4.609 1.00 0.00 C ATOM 0 H LEU A 50 -1.530 30.018 7.672 1.00 0.00 H new ATOM 0 HA LEU A 50 0.964 28.615 6.914 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.311 28.920 5.261 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.242 30.217 4.765 1.00 0.00 H new ATOM 0 HG LEU A 50 0.484 27.256 4.965 1.00 0.00 H new ATOM 0 HD11 LEU A 50 0.800 27.472 2.516 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.867 27.884 2.984 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.295 29.176 2.601 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.692 27.958 4.076 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.185 29.662 4.161 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.372 28.713 5.655 1.00 0.00 H new ATOM 836 N GLU A 51 2.131 30.748 7.339 1.00 0.00 N ATOM 837 CA GLU A 51 2.861 31.991 7.555 1.00 0.00 C ATOM 838 C GLU A 51 4.356 31.718 7.678 1.00 0.00 C ATOM 839 O GLU A 51 4.827 31.245 8.712 1.00 0.00 O ATOM 840 CB GLU A 51 2.359 32.680 8.825 1.00 0.00 C ATOM 841 CG GLU A 51 2.813 34.141 8.828 1.00 0.00 C ATOM 842 CD GLU A 51 3.070 34.607 10.257 1.00 0.00 C ATOM 843 OE1 GLU A 51 3.794 33.921 10.961 1.00 0.00 O ATOM 844 OE2 GLU A 51 2.541 35.642 10.627 1.00 0.00 O ATOM 0 H GLU A 51 2.657 29.902 7.557 1.00 0.00 H new ATOM 0 HA GLU A 51 2.691 32.644 6.699 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.271 32.626 8.875 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.744 32.167 9.706 1.00 0.00 H new ATOM 0 HG2 GLU A 51 3.720 34.249 8.233 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.051 34.768 8.364 1.00 0.00 H new ATOM 851 N HIS A 52 5.099 32.018 6.617 1.00 0.00 N ATOM 852 CA HIS A 52 6.540 31.800 6.619 1.00 0.00 C ATOM 853 C HIS A 52 7.194 32.558 7.771 1.00 0.00 C ATOM 854 O HIS A 52 6.521 32.961 8.719 1.00 0.00 O ATOM 855 CB HIS A 52 7.140 32.263 5.289 1.00 0.00 C ATOM 856 CG HIS A 52 6.411 31.601 4.153 1.00 0.00 C ATOM 857 ND1 HIS A 52 6.090 30.252 4.166 1.00 0.00 N ATOM 858 CD2 HIS A 52 5.935 32.087 2.961 1.00 0.00 C ATOM 859 CE1 HIS A 52 5.449 29.977 3.015 1.00 0.00 C ATOM 860 NE2 HIS A 52 5.328 31.060 2.244 1.00 0.00 N ATOM 0 H HIS A 52 4.730 32.410 5.751 1.00 0.00 H new ATOM 0 HA HIS A 52 6.729 30.734 6.749 1.00 0.00 H new ATOM 0 HB2 HIS A 52 7.064 33.347 5.201 1.00 0.00 H new ATOM 0 HB3 HIS A 52 8.200 32.013 5.250 1.00 0.00 H new ATOM 0 HD2 HIS A 52 6.019 33.111 2.629 1.00 0.00 H new ATOM 0 HE1 HIS A 52 5.078 28.999 2.748 1.00 0.00 H new ATOM 0 HE2 HIS A 52 4.886 31.122 1.327 1.00 0.00 H new ATOM 869 N HIS A 53 8.506 32.748 7.681 1.00 0.00 N ATOM 870 CA HIS A 53 9.239 33.459 8.724 1.00 0.00 C ATOM 871 C HIS A 53 9.693 32.492 9.813 1.00 0.00 C ATOM 872 O HIS A 53 9.819 31.290 9.576 1.00 0.00 O ATOM 873 CB HIS A 53 8.353 34.544 9.338 1.00 0.00 C ATOM 874 CG HIS A 53 9.215 35.651 9.880 1.00 0.00 C ATOM 875 ND1 HIS A 53 10.598 35.622 9.792 1.00 0.00 N ATOM 876 CD2 HIS A 53 8.906 36.826 10.520 1.00 0.00 C ATOM 877 CE1 HIS A 53 11.066 36.747 10.364 1.00 0.00 C ATOM 878 NE2 HIS A 53 10.076 37.516 10.824 1.00 0.00 N ATOM 0 H HIS A 53 9.081 32.423 6.903 1.00 0.00 H new ATOM 0 HA HIS A 53 10.118 33.921 8.274 1.00 0.00 H new ATOM 0 HB2 HIS A 53 7.668 34.937 8.587 1.00 0.00 H new ATOM 0 HB3 HIS A 53 7.742 34.121 10.136 1.00 0.00 H new ATOM 0 HD2 HIS A 53 7.907 37.164 10.752 1.00 0.00 H new ATOM 0 HE1 HIS A 53 12.114 36.997 10.441 1.00 0.00 H new ATOM 0 HE2 HIS A 53 10.159 38.416 11.297 1.00 0.00 H new ATOM 887 N HIS A 54 9.938 33.023 11.006 1.00 0.00 N ATOM 888 CA HIS A 54 10.380 32.196 12.124 1.00 0.00 C ATOM 889 C HIS A 54 9.262 31.264 12.578 1.00 0.00 C ATOM 890 O HIS A 54 8.083 31.614 12.511 1.00 0.00 O ATOM 891 CB HIS A 54 10.813 33.084 13.293 1.00 0.00 C ATOM 892 CG HIS A 54 11.504 32.244 14.330 1.00 0.00 C ATOM 893 ND1 HIS A 54 10.926 31.962 15.559 1.00 0.00 N ATOM 894 CD2 HIS A 54 12.723 31.615 14.337 1.00 0.00 C ATOM 895 CE1 HIS A 54 11.791 31.194 16.246 1.00 0.00 C ATOM 896 NE2 HIS A 54 12.903 30.952 15.547 1.00 0.00 N ATOM 0 H HIS A 54 9.839 34.015 11.223 1.00 0.00 H new ATOM 0 HA HIS A 54 11.226 31.594 11.792 1.00 0.00 H new ATOM 0 HB2 HIS A 54 11.482 33.868 12.940 1.00 0.00 H new ATOM 0 HB3 HIS A 54 9.945 33.578 13.729 1.00 0.00 H new ATOM 0 HD1 HIS A 54 10.012 32.279 15.883 1.00 0.00 H new ATOM 0 HD2 HIS A 54 13.436 31.632 13.526 1.00 0.00 H new ATOM 0 HE1 HIS A 54 11.608 30.819 17.242 1.00 0.00 H new ATOM 905 N HIS A 55 9.639 30.076 13.040 1.00 0.00 N ATOM 906 CA HIS A 55 8.657 29.101 13.502 1.00 0.00 C ATOM 907 C HIS A 55 9.222 28.268 14.649 1.00 0.00 C ATOM 908 O HIS A 55 8.774 28.381 15.790 1.00 0.00 O ATOM 909 CB HIS A 55 8.254 28.178 12.349 1.00 0.00 C ATOM 910 CG HIS A 55 6.887 27.611 12.615 1.00 0.00 C ATOM 911 ND1 HIS A 55 6.190 27.877 13.784 1.00 0.00 N ATOM 912 CD2 HIS A 55 6.073 26.791 11.873 1.00 0.00 C ATOM 913 CE1 HIS A 55 5.014 27.228 13.712 1.00 0.00 C ATOM 914 NE2 HIS A 55 4.892 26.551 12.567 1.00 0.00 N ATOM 0 H HIS A 55 10.609 29.767 13.104 1.00 0.00 H new ATOM 0 HA HIS A 55 7.780 29.641 13.860 1.00 0.00 H new ATOM 0 HB2 HIS A 55 8.254 28.731 11.410 1.00 0.00 H new ATOM 0 HB3 HIS A 55 8.980 27.372 12.244 1.00 0.00 H new ATOM 0 HD2 HIS A 55 6.313 26.393 10.898 1.00 0.00 H new ATOM 0 HE1 HIS A 55 4.261 27.251 14.485 1.00 0.00 H new ATOM 0 HE2 HIS A 55 4.102 25.980 12.266 1.00 0.00 H new ATOM 923 N HIS A 56 10.207 27.432 14.338 1.00 0.00 N ATOM 924 CA HIS A 56 10.825 26.584 15.352 1.00 0.00 C ATOM 925 C HIS A 56 9.810 26.206 16.426 1.00 0.00 C ATOM 926 O HIS A 56 9.813 26.769 17.521 1.00 0.00 O ATOM 927 CB HIS A 56 12.006 27.312 15.996 1.00 0.00 C ATOM 928 CG HIS A 56 13.156 27.359 15.028 1.00 0.00 C ATOM 929 ND1 HIS A 56 13.876 28.519 14.791 1.00 0.00 N ATOM 930 CD2 HIS A 56 13.721 26.396 14.229 1.00 0.00 C ATOM 931 CE1 HIS A 56 14.826 28.227 13.883 1.00 0.00 C ATOM 932 NE2 HIS A 56 14.776 26.947 13.507 1.00 0.00 N ATOM 0 H HIS A 56 10.592 27.323 13.400 1.00 0.00 H new ATOM 0 HA HIS A 56 11.181 25.674 14.868 1.00 0.00 H new ATOM 0 HB2 HIS A 56 11.713 28.323 16.278 1.00 0.00 H new ATOM 0 HB3 HIS A 56 12.307 26.801 16.910 1.00 0.00 H new ATOM 0 HD1 HIS A 56 13.716 29.428 15.225 1.00 0.00 H new ATOM 0 HD2 HIS A 56 13.396 25.368 14.170 1.00 0.00 H new ATOM 0 HE1 HIS A 56 15.542 28.942 13.505 1.00 0.00 H new ATOM 941 N HIS A 57 8.944 25.249 16.108 1.00 0.00 N ATOM 942 CA HIS A 57 7.929 24.805 17.056 1.00 0.00 C ATOM 943 C HIS A 57 7.499 23.374 16.749 1.00 0.00 C ATOM 944 O HIS A 57 6.752 22.763 17.513 1.00 0.00 O ATOM 945 CB HIS A 57 6.714 25.730 16.992 1.00 0.00 C ATOM 946 CG HIS A 57 5.657 25.235 17.942 1.00 0.00 C ATOM 947 ND1 HIS A 57 4.361 24.965 17.530 1.00 0.00 N ATOM 948 CD2 HIS A 57 5.689 24.957 19.286 1.00 0.00 C ATOM 949 CE1 HIS A 57 3.673 24.545 18.607 1.00 0.00 C ATOM 950 NE2 HIS A 57 4.435 24.520 19.703 1.00 0.00 N ATOM 0 H HIS A 57 8.924 24.769 15.208 1.00 0.00 H new ATOM 0 HA HIS A 57 8.356 24.837 18.058 1.00 0.00 H new ATOM 0 HB2 HIS A 57 7.004 26.748 17.252 1.00 0.00 H new ATOM 0 HB3 HIS A 57 6.320 25.761 15.976 1.00 0.00 H new ATOM 0 HD2 HIS A 57 6.555 25.061 19.923 1.00 0.00 H new ATOM 0 HE1 HIS A 57 2.631 24.262 18.587 1.00 0.00 H new ATOM 0 HE2 HIS A 57 4.158 24.241 20.644 1.00 0.00 H new TER 959 HIS A 57