USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 316 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 43 CYS SG : rot 174:sc= 1.8 USER MOD Set 1.2: A 45 CYS SG : rot -81:sc= -0.685 USER MOD Set 1.3: A 47 ASN : amide:sc= 0.087 K(o=-14,f=-15) USER MOD Set 1.4: A 59 HIS : no HE2:sc= -16.8! C(o=-14!,f=-20!) USER MOD Set 1.5: A 61 CYS SG : rot 113:sc= 1.39 USER MOD Set 2.1: A 28 CYS SG : rot 154:sc= -0.89 USER MOD Set 2.2: A 31 CYS SG : rot -41:sc= 0.325 USER MOD Set 2.3: A 50 CYS SG : rot -127:sc= 0.412 USER MOD Set 2.4: A 53 HIS : no HD1:sc= -5.44! C(o=-5.6!,f=-6.8!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -57:sc= 0.629 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.797 X(o=-0.8,f=-0.69) USER MOD Single : A 10 HIS : no HD1:sc=-0.00702 X(o=-0.007,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS :FLIP no HE2:sc= 0.0547 F(o=-0.52,f=0.055) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.31) USER MOD Single : A 48 ASN : amide:sc= -0.151 K(o=-0.15,f=-0.78) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -0.159 X(o=-0.16,f=-0.06) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -33.982 81.048 -8.816 1.00 0.00 N ATOM 2 CA GLY A 1 -33.103 79.939 -8.493 1.00 0.00 C ATOM 3 C GLY A 1 -32.238 79.524 -9.667 1.00 0.00 C ATOM 4 O GLY A 1 -31.050 79.843 -9.714 1.00 0.00 O ATOM 0 H1 GLY A 1 -34.552 81.294 -7.981 1.00 0.00 H new ATOM 0 H2 GLY A 1 -33.413 81.870 -9.101 1.00 0.00 H new ATOM 0 H3 GLY A 1 -34.612 80.775 -9.597 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -32.464 80.218 -7.655 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -33.701 79.088 -8.168 1.00 0.00 H new ATOM 8 N SER A 2 -32.835 78.810 -10.616 1.00 0.00 N ATOM 9 CA SER A 2 -32.109 78.346 -11.793 1.00 0.00 C ATOM 10 C SER A 2 -31.023 77.348 -11.403 1.00 0.00 C ATOM 11 O SER A 2 -29.894 77.423 -11.886 1.00 0.00 O ATOM 12 CB SER A 2 -31.487 79.530 -12.535 1.00 0.00 C ATOM 13 OG SER A 2 -30.863 79.110 -13.736 1.00 0.00 O ATOM 0 H SER A 2 -33.818 78.540 -10.593 1.00 0.00 H new ATOM 0 HA SER A 2 -32.818 77.846 -12.453 1.00 0.00 H new ATOM 0 HB2 SER A 2 -32.258 80.267 -12.761 1.00 0.00 H new ATOM 0 HB3 SER A 2 -30.755 80.021 -11.894 1.00 0.00 H new ATOM 0 HG SER A 2 -30.193 78.424 -13.534 1.00 0.00 H new ATOM 19 N SER A 3 -31.374 76.414 -10.525 1.00 0.00 N ATOM 20 CA SER A 3 -30.429 75.402 -10.066 1.00 0.00 C ATOM 21 C SER A 3 -31.065 74.015 -10.089 1.00 0.00 C ATOM 22 O SER A 3 -32.286 73.879 -10.036 1.00 0.00 O ATOM 23 CB SER A 3 -29.945 75.731 -8.652 1.00 0.00 C ATOM 24 OG SER A 3 -28.655 75.194 -8.417 1.00 0.00 O ATOM 0 H SER A 3 -32.306 76.337 -10.117 1.00 0.00 H new ATOM 0 HA SER A 3 -29.575 75.402 -10.744 1.00 0.00 H new ATOM 0 HB2 SER A 3 -29.923 76.812 -8.514 1.00 0.00 H new ATOM 0 HB3 SER A 3 -30.648 75.331 -7.921 1.00 0.00 H new ATOM 0 HG SER A 3 -28.368 75.419 -7.508 1.00 0.00 H new ATOM 30 N GLY A 4 -30.225 72.988 -10.168 1.00 0.00 N ATOM 31 CA GLY A 4 -30.721 71.624 -10.197 1.00 0.00 C ATOM 32 C GLY A 4 -29.612 70.607 -10.380 1.00 0.00 C ATOM 33 O GLY A 4 -28.469 70.969 -10.658 1.00 0.00 O ATOM 0 H GLY A 4 -29.210 73.076 -10.212 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -31.252 71.414 -9.269 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -31.442 71.520 -11.008 1.00 0.00 H new ATOM 37 N SER A 5 -29.949 69.332 -10.222 1.00 0.00 N ATOM 38 CA SER A 5 -28.972 68.259 -10.366 1.00 0.00 C ATOM 39 C SER A 5 -29.653 66.894 -10.322 1.00 0.00 C ATOM 40 O SER A 5 -30.835 66.788 -9.997 1.00 0.00 O ATOM 41 CB SER A 5 -27.917 68.350 -9.262 1.00 0.00 C ATOM 42 OG SER A 5 -28.446 67.935 -8.015 1.00 0.00 O ATOM 0 H SER A 5 -30.892 69.016 -9.994 1.00 0.00 H new ATOM 0 HA SER A 5 -28.485 68.372 -11.335 1.00 0.00 H new ATOM 0 HB2 SER A 5 -27.060 67.729 -9.522 1.00 0.00 H new ATOM 0 HB3 SER A 5 -27.555 69.375 -9.184 1.00 0.00 H new ATOM 0 HG SER A 5 -27.751 68.001 -7.327 1.00 0.00 H new ATOM 48 N SER A 6 -28.896 65.852 -10.653 1.00 0.00 N ATOM 49 CA SER A 6 -29.426 64.494 -10.656 1.00 0.00 C ATOM 50 C SER A 6 -28.321 63.480 -10.938 1.00 0.00 C ATOM 51 O SER A 6 -27.266 63.826 -11.467 1.00 0.00 O ATOM 52 CB SER A 6 -30.536 64.359 -11.701 1.00 0.00 C ATOM 53 OG SER A 6 -31.400 63.279 -11.390 1.00 0.00 O ATOM 0 H SER A 6 -27.915 65.923 -10.922 1.00 0.00 H new ATOM 0 HA SER A 6 -29.840 64.290 -9.668 1.00 0.00 H new ATOM 0 HB2 SER A 6 -31.109 65.285 -11.749 1.00 0.00 H new ATOM 0 HB3 SER A 6 -30.096 64.205 -12.686 1.00 0.00 H new ATOM 0 HG SER A 6 -32.101 63.215 -12.071 1.00 0.00 H new ATOM 59 N GLY A 7 -28.573 62.225 -10.579 1.00 0.00 N ATOM 60 CA GLY A 7 -27.591 61.179 -10.801 1.00 0.00 C ATOM 61 C GLY A 7 -27.617 60.121 -9.716 1.00 0.00 C ATOM 62 O GLY A 7 -27.627 60.441 -8.527 1.00 0.00 O ATOM 0 H GLY A 7 -29.439 61.914 -10.139 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -27.777 60.709 -11.767 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -26.596 61.622 -10.848 1.00 0.00 H new ATOM 66 N ILE A 8 -27.629 58.857 -10.125 1.00 0.00 N ATOM 67 CA ILE A 8 -27.654 57.748 -9.179 1.00 0.00 C ATOM 68 C ILE A 8 -26.883 56.548 -9.718 1.00 0.00 C ATOM 69 O ILE A 8 -26.906 56.269 -10.917 1.00 0.00 O ATOM 70 CB ILE A 8 -29.097 57.315 -8.857 1.00 0.00 C ATOM 71 CG1 ILE A 8 -29.882 58.485 -8.260 1.00 0.00 C ATOM 72 CG2 ILE A 8 -29.094 56.130 -7.904 1.00 0.00 C ATOM 73 CD1 ILE A 8 -31.373 58.237 -8.188 1.00 0.00 C ATOM 0 H ILE A 8 -27.622 58.575 -11.105 1.00 0.00 H new ATOM 0 HA ILE A 8 -27.177 58.102 -8.265 1.00 0.00 H new ATOM 0 HB ILE A 8 -29.585 57.010 -9.783 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -29.507 58.690 -7.257 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -29.699 59.378 -8.858 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -30.121 55.836 -7.686 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -28.567 55.294 -8.364 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -28.592 56.409 -6.978 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -31.866 59.107 -7.755 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -31.762 58.062 -9.191 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -31.567 57.363 -7.566 1.00 0.00 H new ATOM 85 N HIS A 9 -26.203 55.838 -8.823 1.00 0.00 N ATOM 86 CA HIS A 9 -25.426 54.665 -9.208 1.00 0.00 C ATOM 87 C HIS A 9 -25.356 53.660 -8.062 1.00 0.00 C ATOM 88 O HIS A 9 -25.066 54.022 -6.922 1.00 0.00 O ATOM 89 CB HIS A 9 -24.015 55.077 -9.627 1.00 0.00 C ATOM 90 CG HIS A 9 -23.984 55.981 -10.821 1.00 0.00 C ATOM 91 ND1 HIS A 9 -23.680 57.324 -10.740 1.00 0.00 N ATOM 92 CD2 HIS A 9 -24.221 55.729 -12.129 1.00 0.00 C ATOM 93 CE1 HIS A 9 -23.733 57.859 -11.947 1.00 0.00 C ATOM 94 NE2 HIS A 9 -24.058 56.912 -12.808 1.00 0.00 N ATOM 0 H HIS A 9 -26.174 56.054 -7.827 1.00 0.00 H new ATOM 0 HA HIS A 9 -25.924 54.191 -10.054 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -23.528 55.577 -8.790 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -23.433 54.181 -9.845 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -24.489 54.775 -12.559 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -23.543 58.894 -12.188 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -24.170 57.038 -13.814 1.00 0.00 H new ATOM 102 N HIS A 10 -25.625 52.396 -8.373 1.00 0.00 N ATOM 103 CA HIS A 10 -25.593 51.338 -7.370 1.00 0.00 C ATOM 104 C HIS A 10 -25.328 49.982 -8.017 1.00 0.00 C ATOM 105 O HIS A 10 -26.040 49.571 -8.935 1.00 0.00 O ATOM 106 CB HIS A 10 -26.912 51.298 -6.597 1.00 0.00 C ATOM 107 CG HIS A 10 -26.864 50.435 -5.374 1.00 0.00 C ATOM 108 ND1 HIS A 10 -26.660 50.937 -4.106 1.00 0.00 N ATOM 109 CD2 HIS A 10 -26.997 49.096 -5.230 1.00 0.00 C ATOM 110 CE1 HIS A 10 -26.668 49.944 -3.235 1.00 0.00 C ATOM 111 NE2 HIS A 10 -26.871 48.816 -3.892 1.00 0.00 N ATOM 0 H HIS A 10 -25.868 52.080 -9.312 1.00 0.00 H new ATOM 0 HA HIS A 10 -24.780 51.555 -6.677 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -27.183 52.313 -6.305 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -27.700 50.935 -7.257 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -27.170 48.381 -6.021 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -26.532 50.038 -2.168 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -26.925 47.888 -3.473 1.00 0.00 H new ATOM 119 N LEU A 11 -24.300 49.292 -7.535 1.00 0.00 N ATOM 120 CA LEU A 11 -23.941 47.982 -8.068 1.00 0.00 C ATOM 121 C LEU A 11 -24.185 46.888 -7.033 1.00 0.00 C ATOM 122 O LEU A 11 -23.928 47.059 -5.841 1.00 0.00 O ATOM 123 CB LEU A 11 -22.474 47.972 -8.502 1.00 0.00 C ATOM 124 CG LEU A 11 -22.166 48.642 -9.841 1.00 0.00 C ATOM 125 CD1 LEU A 11 -20.736 49.161 -9.862 1.00 0.00 C ATOM 126 CD2 LEU A 11 -22.399 47.671 -10.990 1.00 0.00 C ATOM 0 H LEU A 11 -23.701 49.617 -6.777 1.00 0.00 H new ATOM 0 HA LEU A 11 -24.572 47.783 -8.935 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -21.884 48.463 -7.728 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -22.137 46.936 -8.551 1.00 0.00 H new ATOM 0 HG LEU A 11 -22.841 49.489 -9.965 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -20.535 49.635 -10.823 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -20.602 49.890 -9.063 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -20.045 48.331 -9.715 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -22.175 48.165 -11.935 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -21.749 46.804 -10.871 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -23.440 47.348 -10.988 1.00 0.00 H new ATOM 138 N PRO A 12 -24.691 45.737 -7.498 1.00 0.00 N ATOM 139 CA PRO A 12 -24.978 44.591 -6.630 1.00 0.00 C ATOM 140 C PRO A 12 -23.709 43.933 -6.100 1.00 0.00 C ATOM 141 O PRO A 12 -22.748 43.701 -6.834 1.00 0.00 O ATOM 142 CB PRO A 12 -25.735 43.629 -7.550 1.00 0.00 C ATOM 143 CG PRO A 12 -25.279 43.982 -8.924 1.00 0.00 C ATOM 144 CD PRO A 12 -25.022 45.464 -8.907 1.00 0.00 C ATOM 0 HA PRO A 12 -25.539 44.883 -5.742 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -25.506 42.590 -7.311 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -26.813 43.749 -7.448 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -24.376 43.432 -9.189 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -26.037 43.726 -9.665 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -24.203 45.737 -9.572 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -25.897 46.027 -9.231 1.00 0.00 H new ATOM 152 N PRO A 13 -23.703 43.623 -4.795 1.00 0.00 N ATOM 153 CA PRO A 13 -22.557 42.986 -4.138 1.00 0.00 C ATOM 154 C PRO A 13 -22.365 41.540 -4.583 1.00 0.00 C ATOM 155 O PRO A 13 -23.279 40.919 -5.125 1.00 0.00 O ATOM 156 CB PRO A 13 -22.922 43.044 -2.653 1.00 0.00 C ATOM 157 CG PRO A 13 -24.411 43.103 -2.631 1.00 0.00 C ATOM 158 CD PRO A 13 -24.813 43.870 -3.860 1.00 0.00 C ATOM 0 HA PRO A 13 -21.619 43.485 -4.380 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -22.553 42.168 -2.120 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -22.484 43.918 -2.171 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -24.841 42.102 -2.638 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -24.769 43.598 -1.728 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -25.763 43.516 -4.261 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -24.932 44.933 -3.649 1.00 0.00 H new ATOM 166 N VAL A 14 -21.169 41.008 -4.349 1.00 0.00 N ATOM 167 CA VAL A 14 -20.857 39.634 -4.725 1.00 0.00 C ATOM 168 C VAL A 14 -20.002 38.955 -3.661 1.00 0.00 C ATOM 169 O VAL A 14 -18.853 39.336 -3.434 1.00 0.00 O ATOM 170 CB VAL A 14 -20.119 39.575 -6.075 1.00 0.00 C ATOM 171 CG1 VAL A 14 -19.739 38.142 -6.414 1.00 0.00 C ATOM 172 CG2 VAL A 14 -20.975 40.183 -7.176 1.00 0.00 C ATOM 0 H VAL A 14 -20.401 41.508 -3.901 1.00 0.00 H new ATOM 0 HA VAL A 14 -21.807 39.107 -4.816 1.00 0.00 H new ATOM 0 HB VAL A 14 -19.202 40.159 -5.994 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -19.218 38.120 -7.371 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -19.086 37.745 -5.637 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -20.640 37.532 -6.477 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -20.438 40.133 -8.123 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -21.910 39.628 -7.259 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -21.191 41.224 -6.936 1.00 0.00 H new ATOM 182 N LYS A 15 -20.569 37.945 -3.010 1.00 0.00 N ATOM 183 CA LYS A 15 -19.859 37.209 -1.970 1.00 0.00 C ATOM 184 C LYS A 15 -20.357 35.770 -1.886 1.00 0.00 C ATOM 185 O LYS A 15 -21.502 35.478 -2.229 1.00 0.00 O ATOM 186 CB LYS A 15 -20.036 37.901 -0.617 1.00 0.00 C ATOM 187 CG LYS A 15 -21.426 37.740 -0.028 1.00 0.00 C ATOM 188 CD LYS A 15 -21.591 38.554 1.245 1.00 0.00 C ATOM 189 CE LYS A 15 -23.041 38.954 1.467 1.00 0.00 C ATOM 190 NZ LYS A 15 -23.843 37.838 2.041 1.00 0.00 N ATOM 0 H LYS A 15 -21.519 37.617 -3.184 1.00 0.00 H new ATOM 0 HA LYS A 15 -18.800 37.194 -2.228 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -19.305 37.500 0.085 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -19.820 38.963 -0.731 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -22.171 38.053 -0.760 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -21.612 36.687 0.186 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -21.238 37.974 2.097 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -20.970 39.448 1.189 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -23.082 39.813 2.137 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -23.480 39.267 0.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -24.825 38.151 2.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -23.825 37.027 1.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -23.439 37.556 2.957 1.00 0.00 H new ATOM 204 N ALA A 16 -19.489 34.874 -1.426 1.00 0.00 N ATOM 205 CA ALA A 16 -19.843 33.466 -1.294 1.00 0.00 C ATOM 206 C ALA A 16 -18.796 32.712 -0.481 1.00 0.00 C ATOM 207 O ALA A 16 -17.591 32.909 -0.641 1.00 0.00 O ATOM 208 CB ALA A 16 -20.006 32.832 -2.667 1.00 0.00 C ATOM 0 H ALA A 16 -18.536 35.098 -1.139 1.00 0.00 H new ATOM 0 HA ALA A 16 -20.793 33.403 -0.763 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -20.270 31.781 -2.553 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -20.795 33.347 -3.214 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -19.069 32.913 -3.219 1.00 0.00 H new ATOM 214 N PRO A 17 -19.263 31.827 0.411 1.00 0.00 N ATOM 215 CA PRO A 17 -18.383 31.025 1.267 1.00 0.00 C ATOM 216 C PRO A 17 -17.612 29.971 0.479 1.00 0.00 C ATOM 217 O PRO A 17 -18.156 29.336 -0.425 1.00 0.00 O ATOM 218 CB PRO A 17 -19.352 30.358 2.246 1.00 0.00 C ATOM 219 CG PRO A 17 -20.652 30.312 1.521 1.00 0.00 C ATOM 220 CD PRO A 17 -20.687 31.541 0.655 1.00 0.00 C ATOM 0 HA PRO A 17 -17.619 31.634 1.751 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -19.014 29.358 2.517 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -19.435 30.928 3.171 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -20.731 29.407 0.918 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -21.488 30.303 2.220 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -21.226 31.362 -0.275 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -21.184 32.372 1.156 1.00 0.00 H new ATOM 402 N HIS A 27 -4.881 5.637 -5.722 1.00 0.00 N ATOM 403 CA HIS A 27 -4.597 5.180 -7.077 1.00 0.00 C ATOM 404 C HIS A 27 -3.099 4.971 -7.278 1.00 0.00 C ATOM 405 O HIS A 27 -2.283 5.768 -6.813 1.00 0.00 O ATOM 406 CB HIS A 27 -5.124 6.188 -8.099 1.00 0.00 C ATOM 407 CG HIS A 27 -4.839 7.613 -7.736 1.00 0.00 C ATOM 408 ND1 HIS A 27 -3.667 8.253 -7.514 1.00 0.00 N flip ATOM 409 CD2 HIS A 27 -5.829 8.557 -7.560 1.00 0.00 C flip ATOM 410 CE1 HIS A 27 -3.967 9.558 -7.213 1.00 0.00 C flip ATOM 411 NE2 HIS A 27 -5.278 9.716 -7.248 1.00 0.00 N flip ATOM 0 HA HIS A 27 -5.102 4.226 -7.225 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -4.680 5.973 -9.071 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.201 6.057 -8.205 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -2.735 7.842 -7.562 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -6.889 8.377 -7.661 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -3.248 10.331 -6.985 1.00 0.00 H new ATOM 419 N CYS A 28 -2.744 3.895 -7.972 1.00 0.00 N ATOM 420 CA CYS A 28 -1.344 3.580 -8.233 1.00 0.00 C ATOM 421 C CYS A 28 -0.550 4.847 -8.537 1.00 0.00 C ATOM 422 O CYS A 28 -1.088 5.818 -9.070 1.00 0.00 O ATOM 423 CB CYS A 28 -1.230 2.600 -9.402 1.00 0.00 C ATOM 424 SG CYS A 28 0.477 2.089 -9.780 1.00 0.00 S ATOM 0 H CYS A 28 -3.407 3.226 -8.364 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.928 3.117 -7.338 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.822 1.713 -9.178 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.666 3.058 -10.290 1.00 0.00 H new ATOM 0 HG CYS A 28 0.464 0.919 -10.347 1.00 0.00 H new ATOM 429 N PHE A 29 0.735 4.829 -8.196 1.00 0.00 N ATOM 430 CA PHE A 29 1.604 5.976 -8.432 1.00 0.00 C ATOM 431 C PHE A 29 2.443 5.772 -9.690 1.00 0.00 C ATOM 432 O PHE A 29 2.890 6.735 -10.315 1.00 0.00 O ATOM 433 CB PHE A 29 2.519 6.206 -7.227 1.00 0.00 C ATOM 434 CG PHE A 29 3.512 7.314 -7.431 1.00 0.00 C ATOM 435 CD1 PHE A 29 3.088 8.590 -7.765 1.00 0.00 C ATOM 436 CD2 PHE A 29 4.870 7.079 -7.288 1.00 0.00 C ATOM 437 CE1 PHE A 29 4.000 9.611 -7.954 1.00 0.00 C ATOM 438 CE2 PHE A 29 5.787 8.097 -7.476 1.00 0.00 C ATOM 439 CZ PHE A 29 5.351 9.364 -7.808 1.00 0.00 C ATOM 0 H PHE A 29 1.197 4.033 -7.756 1.00 0.00 H new ATOM 0 HA PHE A 29 0.974 6.854 -8.574 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.907 6.434 -6.354 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.056 5.283 -7.008 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.033 8.789 -7.879 1.00 0.00 H new ATOM 0 HD2 PHE A 29 5.216 6.090 -7.027 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.657 10.601 -8.216 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.843 7.901 -7.363 1.00 0.00 H new ATOM 0 HZ PHE A 29 6.065 10.161 -7.953 1.00 0.00 H new ATOM 449 N LEU A 30 2.654 4.513 -10.056 1.00 0.00 N ATOM 450 CA LEU A 30 3.440 4.181 -11.239 1.00 0.00 C ATOM 451 C LEU A 30 2.663 4.493 -12.514 1.00 0.00 C ATOM 452 O LEU A 30 3.053 5.361 -13.295 1.00 0.00 O ATOM 453 CB LEU A 30 3.833 2.703 -11.217 1.00 0.00 C ATOM 454 CG LEU A 30 4.690 2.218 -12.387 1.00 0.00 C ATOM 455 CD1 LEU A 30 6.024 2.947 -12.410 1.00 0.00 C ATOM 456 CD2 LEU A 30 4.902 0.714 -12.305 1.00 0.00 C ATOM 0 H LEU A 30 2.292 3.705 -9.550 1.00 0.00 H new ATOM 0 HA LEU A 30 4.343 4.791 -11.227 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.373 2.505 -10.291 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.922 2.106 -11.188 1.00 0.00 H new ATOM 0 HG LEU A 30 4.163 2.440 -13.315 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.620 2.589 -13.249 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.852 4.018 -12.518 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.558 2.758 -11.479 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.514 0.386 -13.145 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.407 0.468 -11.371 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.937 0.208 -12.340 1.00 0.00 H new ATOM 468 N CYS A 31 1.560 3.781 -12.718 1.00 0.00 N ATOM 469 CA CYS A 31 0.726 3.982 -13.896 1.00 0.00 C ATOM 470 C CYS A 31 -0.411 4.955 -13.599 1.00 0.00 C ATOM 471 O CYS A 31 -0.662 5.886 -14.363 1.00 0.00 O ATOM 472 CB CYS A 31 0.156 2.646 -14.378 1.00 0.00 C ATOM 473 SG CYS A 31 -0.938 1.827 -13.172 1.00 0.00 S ATOM 0 H CYS A 31 1.223 3.059 -12.082 1.00 0.00 H new ATOM 0 HA CYS A 31 1.349 4.408 -14.682 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.398 2.812 -15.302 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.982 1.976 -14.617 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.435 1.946 -11.979 1.00 0.00 H new ATOM 478 N GLY A 32 -1.096 4.732 -12.481 1.00 0.00 N ATOM 479 CA GLY A 32 -2.198 5.597 -12.101 1.00 0.00 C ATOM 480 C GLY A 32 -3.530 4.874 -12.105 1.00 0.00 C ATOM 481 O GLY A 32 -4.584 5.499 -12.224 1.00 0.00 O ATOM 0 H GLY A 32 -0.907 3.968 -11.832 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.011 6.003 -11.107 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.245 6.443 -12.787 1.00 0.00 H new ATOM 485 N LYS A 33 -3.485 3.552 -11.977 1.00 0.00 N ATOM 486 CA LYS A 33 -4.697 2.742 -11.967 1.00 0.00 C ATOM 487 C LYS A 33 -5.615 3.151 -10.819 1.00 0.00 C ATOM 488 O LYS A 33 -5.155 3.429 -9.711 1.00 0.00 O ATOM 489 CB LYS A 33 -4.342 1.258 -11.847 1.00 0.00 C ATOM 490 CG LYS A 33 -5.530 0.332 -12.039 1.00 0.00 C ATOM 491 CD LYS A 33 -5.086 -1.095 -12.314 1.00 0.00 C ATOM 492 CE LYS A 33 -6.234 -2.079 -12.146 1.00 0.00 C ATOM 493 NZ LYS A 33 -7.292 -1.877 -13.174 1.00 0.00 N ATOM 0 H LYS A 33 -2.621 3.019 -11.879 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.224 2.908 -12.907 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.579 1.015 -12.586 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.905 1.076 -10.865 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -6.157 0.354 -11.148 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.141 0.690 -12.867 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.691 -1.165 -13.327 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.275 -1.362 -11.636 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -5.852 -3.098 -12.213 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -6.667 -1.966 -11.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -8.056 -2.566 -13.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -7.675 -0.913 -13.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -6.885 -2.010 -14.122 1.00 0.00 H new ATOM 507 N LYS A 34 -6.915 3.183 -11.090 1.00 0.00 N ATOM 508 CA LYS A 34 -7.899 3.555 -10.080 1.00 0.00 C ATOM 509 C LYS A 34 -8.023 2.469 -9.016 1.00 0.00 C ATOM 510 O LYS A 34 -8.891 1.599 -9.099 1.00 0.00 O ATOM 511 CB LYS A 34 -9.261 3.803 -10.732 1.00 0.00 C ATOM 512 CG LYS A 34 -9.718 2.671 -11.636 1.00 0.00 C ATOM 513 CD LYS A 34 -11.234 2.590 -11.705 1.00 0.00 C ATOM 514 CE LYS A 34 -11.788 3.454 -12.827 1.00 0.00 C ATOM 515 NZ LYS A 34 -11.861 4.890 -12.437 1.00 0.00 N ATOM 0 H LYS A 34 -7.312 2.956 -12.002 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.561 4.473 -9.600 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -10.006 3.956 -9.951 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -9.214 4.724 -11.313 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -9.315 2.819 -12.638 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -9.319 1.726 -11.268 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -11.537 1.554 -11.858 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -11.660 2.910 -10.754 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -11.159 3.349 -13.711 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -12.782 3.101 -13.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -12.519 5.388 -13.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -12.198 4.967 -11.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -10.917 5.319 -12.513 1.00 0.00 H new ATOM 604 N PHE A 41 -2.732 -1.639 -2.695 1.00 0.00 N ATOM 605 CA PHE A 41 -1.654 -2.146 -1.853 1.00 0.00 C ATOM 606 C PHE A 41 -0.748 -1.009 -1.389 1.00 0.00 C ATOM 607 O PHE A 41 -0.856 0.119 -1.867 1.00 0.00 O ATOM 608 CB PHE A 41 -0.834 -3.190 -2.612 1.00 0.00 C ATOM 609 CG PHE A 41 -1.603 -4.439 -2.934 1.00 0.00 C ATOM 610 CD1 PHE A 41 -1.738 -5.448 -1.993 1.00 0.00 C ATOM 611 CD2 PHE A 41 -2.191 -4.605 -4.177 1.00 0.00 C ATOM 612 CE1 PHE A 41 -2.446 -6.598 -2.286 1.00 0.00 C ATOM 613 CE2 PHE A 41 -2.901 -5.753 -4.475 1.00 0.00 C ATOM 614 CZ PHE A 41 -3.027 -6.751 -3.529 1.00 0.00 C ATOM 0 HA PHE A 41 -2.100 -2.614 -0.975 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.468 -2.749 -3.539 1.00 0.00 H new ATOM 0 HB3 PHE A 41 0.041 -3.455 -2.018 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -1.285 -5.334 -1.019 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -2.094 -3.829 -4.922 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -2.545 -7.376 -1.544 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -3.357 -5.869 -5.447 1.00 0.00 H new ATOM 0 HZ PHE A 41 -3.579 -7.650 -3.761 1.00 0.00 H new ATOM 624 N GLU A 42 0.144 -1.317 -0.452 1.00 0.00 N ATOM 625 CA GLU A 42 1.068 -0.322 0.078 1.00 0.00 C ATOM 626 C GLU A 42 2.499 -0.852 0.076 1.00 0.00 C ATOM 627 O GLU A 42 2.728 -2.055 0.199 1.00 0.00 O ATOM 628 CB GLU A 42 0.663 0.077 1.499 1.00 0.00 C ATOM 629 CG GLU A 42 -0.294 1.257 1.550 1.00 0.00 C ATOM 630 CD GLU A 42 -1.747 0.834 1.457 1.00 0.00 C ATOM 631 OE1 GLU A 42 -2.012 -0.267 0.932 1.00 0.00 O ATOM 632 OE2 GLU A 42 -2.619 1.605 1.910 1.00 0.00 O ATOM 0 H GLU A 42 0.246 -2.247 -0.045 1.00 0.00 H new ATOM 0 HA GLU A 42 1.023 0.557 -0.566 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.198 -0.778 1.989 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.560 0.322 2.068 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -0.138 1.807 2.478 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.066 1.941 0.733 1.00 0.00 H new ATOM 639 N CYS A 43 3.460 0.055 -0.067 1.00 0.00 N ATOM 640 CA CYS A 43 4.869 -0.318 -0.086 1.00 0.00 C ATOM 641 C CYS A 43 5.609 0.287 1.103 1.00 0.00 C ATOM 642 O CYS A 43 5.096 1.180 1.777 1.00 0.00 O ATOM 643 CB CYS A 43 5.520 0.138 -1.393 1.00 0.00 C ATOM 644 SG CYS A 43 7.094 -0.698 -1.770 1.00 0.00 S ATOM 0 H CYS A 43 3.288 1.055 -0.172 1.00 0.00 H new ATOM 0 HA CYS A 43 4.933 -1.404 -0.015 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.823 -0.035 -2.213 1.00 0.00 H new ATOM 0 HB3 CYS A 43 5.694 1.213 -1.344 1.00 0.00 H new ATOM 0 HG CYS A 43 7.506 -0.337 -2.949 1.00 0.00 H new ATOM 649 N ARG A 44 6.818 -0.205 1.353 1.00 0.00 N ATOM 650 CA ARG A 44 7.629 0.287 2.460 1.00 0.00 C ATOM 651 C ARG A 44 8.072 1.726 2.213 1.00 0.00 C ATOM 652 O ARG A 44 8.243 2.504 3.151 1.00 0.00 O ATOM 653 CB ARG A 44 8.853 -0.608 2.660 1.00 0.00 C ATOM 654 CG ARG A 44 8.518 -1.986 3.206 1.00 0.00 C ATOM 655 CD ARG A 44 8.058 -1.915 4.654 1.00 0.00 C ATOM 656 NE ARG A 44 7.513 -3.188 5.119 1.00 0.00 N ATOM 657 CZ ARG A 44 7.277 -3.464 6.397 1.00 0.00 C ATOM 658 NH1 ARG A 44 7.536 -2.560 7.332 1.00 0.00 N ATOM 659 NH2 ARG A 44 6.780 -4.645 6.741 1.00 0.00 N ATOM 0 H ARG A 44 7.257 -0.944 0.804 1.00 0.00 H new ATOM 0 HA ARG A 44 7.019 0.264 3.363 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.370 -0.720 1.707 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.545 -0.115 3.342 1.00 0.00 H new ATOM 0 HG2 ARG A 44 7.736 -2.440 2.597 1.00 0.00 H new ATOM 0 HG3 ARG A 44 9.394 -2.630 3.133 1.00 0.00 H new ATOM 0 HD2 ARG A 44 8.897 -1.627 5.287 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.301 -1.138 4.756 1.00 0.00 H new ATOM 0 HE ARG A 44 7.302 -3.904 4.424 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.917 -1.651 7.071 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.354 -2.774 8.313 1.00 0.00 H new ATOM 0 HH21 ARG A 44 6.579 -5.342 6.024 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.599 -4.856 7.722 1.00 0.00 H new ATOM 673 N CYS A 45 8.257 2.072 0.943 1.00 0.00 N ATOM 674 CA CYS A 45 8.682 3.416 0.571 1.00 0.00 C ATOM 675 C CYS A 45 7.596 4.439 0.896 1.00 0.00 C ATOM 676 O CYS A 45 7.882 5.528 1.391 1.00 0.00 O ATOM 677 CB CYS A 45 9.021 3.472 -0.919 1.00 0.00 C ATOM 678 SG CYS A 45 7.631 3.043 -2.015 1.00 0.00 S ATOM 0 H CYS A 45 8.119 1.440 0.154 1.00 0.00 H new ATOM 0 HA CYS A 45 9.573 3.662 1.149 1.00 0.00 H new ATOM 0 HB2 CYS A 45 9.367 4.476 -1.164 1.00 0.00 H new ATOM 0 HB3 CYS A 45 9.850 2.792 -1.118 1.00 0.00 H new ATOM 0 HG CYS A 45 7.523 1.750 -2.093 1.00 0.00 H new ATOM 683 N GLY A 46 6.348 4.078 0.613 1.00 0.00 N ATOM 684 CA GLY A 46 5.238 4.975 0.881 1.00 0.00 C ATOM 685 C GLY A 46 4.507 5.386 -0.382 1.00 0.00 C ATOM 686 O GLY A 46 3.939 6.475 -0.451 1.00 0.00 O ATOM 0 H GLY A 46 6.086 3.181 0.203 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.538 4.489 1.560 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.609 5.865 1.389 1.00 0.00 H new ATOM 690 N ASN A 47 4.523 4.514 -1.384 1.00 0.00 N ATOM 691 CA ASN A 47 3.859 4.794 -2.652 1.00 0.00 C ATOM 692 C ASN A 47 2.835 3.711 -2.980 1.00 0.00 C ATOM 693 O ASN A 47 3.168 2.529 -3.052 1.00 0.00 O ATOM 694 CB ASN A 47 4.888 4.897 -3.780 1.00 0.00 C ATOM 695 CG ASN A 47 5.754 6.136 -3.660 1.00 0.00 C ATOM 696 OD1 ASN A 47 5.248 7.251 -3.542 1.00 0.00 O ATOM 697 ND2 ASN A 47 7.068 5.944 -3.690 1.00 0.00 N ATOM 0 H ASN A 47 4.988 3.607 -1.343 1.00 0.00 H new ATOM 0 HA ASN A 47 3.338 5.747 -2.558 1.00 0.00 H new ATOM 0 HB2 ASN A 47 5.523 4.011 -3.771 1.00 0.00 H new ATOM 0 HB3 ASN A 47 4.371 4.910 -4.740 1.00 0.00 H new ATOM 0 HD21 ASN A 47 7.702 6.740 -3.614 1.00 0.00 H new ATOM 0 HD22 ASN A 47 7.443 5.001 -3.789 1.00 0.00 H new ATOM 704 N ASN A 48 1.588 4.124 -3.179 1.00 0.00 N ATOM 705 CA ASN A 48 0.515 3.190 -3.500 1.00 0.00 C ATOM 706 C ASN A 48 0.598 2.746 -4.957 1.00 0.00 C ATOM 707 O ASN A 48 0.707 3.572 -5.864 1.00 0.00 O ATOM 708 CB ASN A 48 -0.847 3.832 -3.227 1.00 0.00 C ATOM 709 CG ASN A 48 -1.940 2.802 -3.016 1.00 0.00 C ATOM 710 OD1 ASN A 48 -2.232 2.414 -1.885 1.00 0.00 O ATOM 711 ND2 ASN A 48 -2.550 2.355 -4.108 1.00 0.00 N ATOM 0 H ASN A 48 1.295 5.100 -3.124 1.00 0.00 H new ATOM 0 HA ASN A 48 0.629 2.312 -2.864 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -0.776 4.468 -2.345 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -1.116 4.477 -4.064 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -3.294 1.662 -4.029 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -2.275 2.705 -5.026 1.00 0.00 H new ATOM 718 N PHE A 49 0.544 1.436 -5.175 1.00 0.00 N ATOM 719 CA PHE A 49 0.613 0.882 -6.522 1.00 0.00 C ATOM 720 C PHE A 49 -0.482 -0.159 -6.738 1.00 0.00 C ATOM 721 O PHE A 49 -1.083 -0.652 -5.784 1.00 0.00 O ATOM 722 CB PHE A 49 1.986 0.253 -6.767 1.00 0.00 C ATOM 723 CG PHE A 49 3.125 1.220 -6.612 1.00 0.00 C ATOM 724 CD1 PHE A 49 3.310 2.245 -7.526 1.00 0.00 C ATOM 725 CD2 PHE A 49 4.010 1.104 -5.553 1.00 0.00 C ATOM 726 CE1 PHE A 49 4.357 3.137 -7.387 1.00 0.00 C ATOM 727 CE2 PHE A 49 5.058 1.994 -5.408 1.00 0.00 C ATOM 728 CZ PHE A 49 5.232 3.010 -6.327 1.00 0.00 C ATOM 0 H PHE A 49 0.453 0.739 -4.436 1.00 0.00 H new ATOM 0 HA PHE A 49 0.462 1.695 -7.232 1.00 0.00 H new ATOM 0 HB2 PHE A 49 2.126 -0.575 -6.073 1.00 0.00 H new ATOM 0 HB3 PHE A 49 2.010 -0.166 -7.773 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.628 2.348 -8.357 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.880 0.310 -4.833 1.00 0.00 H new ATOM 0 HE1 PHE A 49 4.490 3.932 -8.106 1.00 0.00 H new ATOM 0 HE2 PHE A 49 5.740 1.895 -4.577 1.00 0.00 H new ATOM 0 HZ PHE A 49 6.052 3.704 -6.216 1.00 0.00 H new ATOM 738 N CYS A 50 -0.736 -0.488 -8.000 1.00 0.00 N ATOM 739 CA CYS A 50 -1.758 -1.468 -8.345 1.00 0.00 C ATOM 740 C CYS A 50 -1.268 -2.886 -8.064 1.00 0.00 C ATOM 741 O CYS A 50 -0.125 -3.089 -7.657 1.00 0.00 O ATOM 742 CB CYS A 50 -2.148 -1.334 -9.818 1.00 0.00 C ATOM 743 SG CYS A 50 -0.751 -1.502 -10.975 1.00 0.00 S ATOM 0 H CYS A 50 -0.247 -0.089 -8.802 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.634 -1.275 -7.726 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.895 -2.091 -10.055 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.618 -0.363 -9.971 1.00 0.00 H new ATOM 0 HG CYS A 50 -0.720 -0.474 -11.770 1.00 0.00 H new ATOM 748 N ALA A 51 -2.142 -3.863 -8.286 1.00 0.00 N ATOM 749 CA ALA A 51 -1.798 -5.261 -8.059 1.00 0.00 C ATOM 750 C ALA A 51 -0.643 -5.694 -8.956 1.00 0.00 C ATOM 751 O ALA A 51 0.196 -6.501 -8.556 1.00 0.00 O ATOM 752 CB ALA A 51 -3.012 -6.147 -8.294 1.00 0.00 C ATOM 0 H ALA A 51 -3.093 -3.712 -8.623 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.479 -5.368 -7.022 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -2.741 -7.189 -8.121 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -3.810 -5.861 -7.608 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.356 -6.027 -9.321 1.00 0.00 H new ATOM 758 N SER A 52 -0.606 -5.153 -10.169 1.00 0.00 N ATOM 759 CA SER A 52 0.444 -5.488 -11.124 1.00 0.00 C ATOM 760 C SER A 52 1.753 -4.795 -10.757 1.00 0.00 C ATOM 761 O SER A 52 2.838 -5.323 -11.001 1.00 0.00 O ATOM 762 CB SER A 52 0.022 -5.089 -12.539 1.00 0.00 C ATOM 763 OG SER A 52 0.921 -5.606 -13.504 1.00 0.00 O ATOM 0 H SER A 52 -1.291 -4.481 -10.514 1.00 0.00 H new ATOM 0 HA SER A 52 0.602 -6.566 -11.090 1.00 0.00 H new ATOM 0 HB2 SER A 52 -0.984 -5.458 -12.740 1.00 0.00 H new ATOM 0 HB3 SER A 52 -0.016 -4.003 -12.618 1.00 0.00 H new ATOM 0 HG SER A 52 0.628 -5.338 -14.400 1.00 0.00 H new ATOM 769 N HIS A 53 1.642 -3.608 -10.168 1.00 0.00 N ATOM 770 CA HIS A 53 2.816 -2.842 -9.766 1.00 0.00 C ATOM 771 C HIS A 53 2.906 -2.744 -8.246 1.00 0.00 C ATOM 772 O HIS A 53 3.520 -1.822 -7.709 1.00 0.00 O ATOM 773 CB HIS A 53 2.770 -1.441 -10.376 1.00 0.00 C ATOM 774 CG HIS A 53 2.558 -1.440 -11.859 1.00 0.00 C ATOM 775 ND1 HIS A 53 2.004 -0.376 -12.540 1.00 0.00 N ATOM 776 CD2 HIS A 53 2.830 -2.382 -12.793 1.00 0.00 C ATOM 777 CE1 HIS A 53 1.943 -0.664 -13.828 1.00 0.00 C ATOM 778 NE2 HIS A 53 2.439 -1.875 -14.008 1.00 0.00 N ATOM 0 H HIS A 53 0.752 -3.156 -9.959 1.00 0.00 H new ATOM 0 HA HIS A 53 3.701 -3.361 -10.133 1.00 0.00 H new ATOM 0 HB2 HIS A 53 1.969 -0.874 -9.902 1.00 0.00 H new ATOM 0 HB3 HIS A 53 3.703 -0.925 -10.150 1.00 0.00 H new ATOM 0 HD2 HIS A 53 3.272 -3.351 -12.616 1.00 0.00 H new ATOM 0 HE1 HIS A 53 1.554 -0.019 -14.602 1.00 0.00 H new ATOM 0 HE2 HIS A 53 2.519 -2.356 -14.904 1.00 0.00 H new ATOM 786 N ARG A 54 2.291 -3.701 -7.559 1.00 0.00 N ATOM 787 CA ARG A 54 2.301 -3.722 -6.101 1.00 0.00 C ATOM 788 C ARG A 54 3.684 -4.089 -5.572 1.00 0.00 C ATOM 789 O ARG A 54 4.049 -3.724 -4.454 1.00 0.00 O ATOM 790 CB ARG A 54 1.262 -4.715 -5.577 1.00 0.00 C ATOM 791 CG ARG A 54 1.701 -6.166 -5.682 1.00 0.00 C ATOM 792 CD ARG A 54 0.557 -7.118 -5.368 1.00 0.00 C ATOM 793 NE ARG A 54 1.036 -8.404 -4.869 1.00 0.00 N ATOM 794 CZ ARG A 54 0.237 -9.429 -4.593 1.00 0.00 C ATOM 795 NH1 ARG A 54 -1.073 -9.319 -4.768 1.00 0.00 N ATOM 796 NH2 ARG A 54 0.748 -10.568 -4.142 1.00 0.00 N ATOM 0 H ARG A 54 1.780 -4.472 -7.988 1.00 0.00 H new ATOM 0 HA ARG A 54 2.049 -2.723 -5.746 1.00 0.00 H new ATOM 0 HB2 ARG A 54 1.045 -4.484 -4.534 1.00 0.00 H new ATOM 0 HB3 ARG A 54 0.333 -4.584 -6.133 1.00 0.00 H new ATOM 0 HG2 ARG A 54 2.074 -6.363 -6.687 1.00 0.00 H new ATOM 0 HG3 ARG A 54 2.527 -6.348 -4.994 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -0.100 -6.663 -4.626 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -0.039 -7.277 -6.267 1.00 0.00 H new ATOM 0 HE ARG A 54 2.039 -8.522 -4.724 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -1.470 -8.446 -5.115 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -1.684 -10.108 -4.555 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.755 -10.657 -4.007 1.00 0.00 H new ATOM 0 HH22 ARG A 54 0.134 -11.354 -3.930 1.00 0.00 H new ATOM 810 N TYR A 55 4.449 -4.812 -6.382 1.00 0.00 N ATOM 811 CA TYR A 55 5.790 -5.232 -5.994 1.00 0.00 C ATOM 812 C TYR A 55 6.754 -4.048 -6.000 1.00 0.00 C ATOM 813 O TYR A 55 6.553 -3.074 -6.723 1.00 0.00 O ATOM 814 CB TYR A 55 6.299 -6.322 -6.939 1.00 0.00 C ATOM 815 CG TYR A 55 5.233 -7.311 -7.352 1.00 0.00 C ATOM 816 CD1 TYR A 55 4.536 -8.049 -6.403 1.00 0.00 C ATOM 817 CD2 TYR A 55 4.923 -7.508 -8.692 1.00 0.00 C ATOM 818 CE1 TYR A 55 3.562 -8.954 -6.776 1.00 0.00 C ATOM 819 CE2 TYR A 55 3.949 -8.410 -9.074 1.00 0.00 C ATOM 820 CZ TYR A 55 3.271 -9.131 -8.113 1.00 0.00 C ATOM 821 OH TYR A 55 2.301 -10.031 -8.490 1.00 0.00 O ATOM 0 H TYR A 55 4.163 -5.119 -7.312 1.00 0.00 H new ATOM 0 HA TYR A 55 5.740 -5.632 -4.981 1.00 0.00 H new ATOM 0 HB2 TYR A 55 6.713 -5.853 -7.832 1.00 0.00 H new ATOM 0 HB3 TYR A 55 7.114 -6.860 -6.454 1.00 0.00 H new ATOM 0 HD1 TYR A 55 4.760 -7.912 -5.355 1.00 0.00 H new ATOM 0 HD2 TYR A 55 5.452 -6.947 -9.448 1.00 0.00 H new ATOM 0 HE1 TYR A 55 3.031 -9.520 -6.025 1.00 0.00 H new ATOM 0 HE2 TYR A 55 3.719 -8.550 -10.120 1.00 0.00 H new ATOM 0 HH TYR A 55 2.219 -10.034 -9.467 1.00 0.00 H new ATOM 831 N ALA A 56 7.801 -4.143 -5.187 1.00 0.00 N ATOM 832 CA ALA A 56 8.797 -3.083 -5.098 1.00 0.00 C ATOM 833 C ALA A 56 9.485 -2.863 -6.442 1.00 0.00 C ATOM 834 O ALA A 56 9.341 -1.807 -7.056 1.00 0.00 O ATOM 835 CB ALA A 56 9.824 -3.412 -4.025 1.00 0.00 C ATOM 0 H ALA A 56 7.981 -4.943 -4.581 1.00 0.00 H new ATOM 0 HA ALA A 56 8.286 -2.160 -4.825 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.562 -2.611 -3.970 1.00 0.00 H new ATOM 0 HB2 ALA A 56 9.324 -3.512 -3.061 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.323 -4.349 -4.274 1.00 0.00 H new ATOM 841 N GLU A 57 10.233 -3.866 -6.890 1.00 0.00 N ATOM 842 CA GLU A 57 10.944 -3.780 -8.160 1.00 0.00 C ATOM 843 C GLU A 57 10.021 -3.278 -9.267 1.00 0.00 C ATOM 844 O GLU A 57 10.422 -2.473 -10.107 1.00 0.00 O ATOM 845 CB GLU A 57 11.520 -5.145 -8.541 1.00 0.00 C ATOM 846 CG GLU A 57 10.459 -6.196 -8.823 1.00 0.00 C ATOM 847 CD GLU A 57 11.051 -7.511 -9.293 1.00 0.00 C ATOM 848 OE1 GLU A 57 11.682 -7.526 -10.371 1.00 0.00 O ATOM 849 OE2 GLU A 57 10.884 -8.525 -8.583 1.00 0.00 O ATOM 0 H GLU A 57 10.362 -4.747 -6.393 1.00 0.00 H new ATOM 0 HA GLU A 57 11.762 -3.069 -8.042 1.00 0.00 H new ATOM 0 HB2 GLU A 57 12.150 -5.031 -9.423 1.00 0.00 H new ATOM 0 HB3 GLU A 57 12.163 -5.497 -7.734 1.00 0.00 H new ATOM 0 HG2 GLU A 57 9.874 -6.368 -7.920 1.00 0.00 H new ATOM 0 HG3 GLU A 57 9.772 -5.819 -9.581 1.00 0.00 H new ATOM 856 N ALA A 58 8.783 -3.761 -9.262 1.00 0.00 N ATOM 857 CA ALA A 58 7.802 -3.361 -10.263 1.00 0.00 C ATOM 858 C ALA A 58 7.768 -1.845 -10.424 1.00 0.00 C ATOM 859 O ALA A 58 7.640 -1.331 -11.535 1.00 0.00 O ATOM 860 CB ALA A 58 6.423 -3.886 -9.891 1.00 0.00 C ATOM 0 H ALA A 58 8.436 -4.430 -8.575 1.00 0.00 H new ATOM 0 HA ALA A 58 8.098 -3.795 -11.218 1.00 0.00 H new ATOM 0 HB1 ALA A 58 5.701 -3.579 -10.648 1.00 0.00 H new ATOM 0 HB2 ALA A 58 6.451 -4.974 -9.836 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.128 -3.481 -8.923 1.00 0.00 H new ATOM 866 N HIS A 59 7.884 -1.134 -9.307 1.00 0.00 N ATOM 867 CA HIS A 59 7.866 0.325 -9.324 1.00 0.00 C ATOM 868 C HIS A 59 9.192 0.890 -8.823 1.00 0.00 C ATOM 869 O HIS A 59 9.236 1.972 -8.241 1.00 0.00 O ATOM 870 CB HIS A 59 6.717 0.852 -8.465 1.00 0.00 C ATOM 871 CG HIS A 59 6.839 0.494 -7.016 1.00 0.00 C ATOM 872 ND1 HIS A 59 6.009 -0.414 -6.393 1.00 0.00 N ATOM 873 CD2 HIS A 59 7.702 0.925 -6.067 1.00 0.00 C ATOM 874 CE1 HIS A 59 6.355 -0.524 -5.123 1.00 0.00 C ATOM 875 NE2 HIS A 59 7.380 0.278 -4.899 1.00 0.00 N ATOM 0 H HIS A 59 7.991 -1.544 -8.379 1.00 0.00 H new ATOM 0 HA HIS A 59 7.718 0.650 -10.354 1.00 0.00 H new ATOM 0 HB2 HIS A 59 6.671 1.937 -8.560 1.00 0.00 H new ATOM 0 HB3 HIS A 59 5.776 0.458 -8.850 1.00 0.00 H new ATOM 0 HD1 HIS A 59 5.247 -0.921 -6.843 1.00 0.00 H new ATOM 0 HD2 HIS A 59 8.496 1.644 -6.203 1.00 0.00 H new ATOM 0 HE1 HIS A 59 5.880 -1.162 -4.392 1.00 0.00 H new ATOM 883 N GLY A 60 10.271 0.149 -9.055 1.00 0.00 N ATOM 884 CA GLY A 60 11.583 0.592 -8.620 1.00 0.00 C ATOM 885 C GLY A 60 11.559 1.200 -7.231 1.00 0.00 C ATOM 886 O GLY A 60 11.725 2.410 -7.072 1.00 0.00 O ATOM 0 H GLY A 60 10.260 -0.750 -9.536 1.00 0.00 H new ATOM 0 HA2 GLY A 60 12.271 -0.254 -8.631 1.00 0.00 H new ATOM 0 HA3 GLY A 60 11.968 1.326 -9.328 1.00 0.00 H new ATOM 890 N CYS A 61 11.350 0.360 -6.223 1.00 0.00 N ATOM 891 CA CYS A 61 11.302 0.821 -4.841 1.00 0.00 C ATOM 892 C CYS A 61 12.600 1.526 -4.457 1.00 0.00 C ATOM 893 O CYS A 61 13.676 1.167 -4.932 1.00 0.00 O ATOM 894 CB CYS A 61 11.050 -0.357 -3.897 1.00 0.00 C ATOM 895 SG CYS A 61 10.360 0.121 -2.280 1.00 0.00 S ATOM 0 H CYS A 61 11.211 -0.644 -6.338 1.00 0.00 H new ATOM 0 HA CYS A 61 10.482 1.533 -4.750 1.00 0.00 H new ATOM 0 HB2 CYS A 61 10.367 -1.056 -4.380 1.00 0.00 H new ATOM 0 HB3 CYS A 61 11.988 -0.888 -3.737 1.00 0.00 H new ATOM 0 HG CYS A 61 9.148 -0.337 -2.173 1.00 0.00 H new ATOM 900 N ASN A 62 12.488 2.531 -3.594 1.00 0.00 N ATOM 901 CA ASN A 62 13.652 3.287 -3.147 1.00 0.00 C ATOM 902 C ASN A 62 13.822 3.179 -1.634 1.00 0.00 C ATOM 903 O ASN A 62 14.262 4.124 -0.979 1.00 0.00 O ATOM 904 CB ASN A 62 13.519 4.756 -3.552 1.00 0.00 C ATOM 905 CG ASN A 62 12.130 5.305 -3.289 1.00 0.00 C ATOM 906 OD1 ASN A 62 11.349 5.518 -4.216 1.00 0.00 O ATOM 907 ND2 ASN A 62 11.817 5.537 -2.020 1.00 0.00 N ATOM 0 H ASN A 62 11.604 2.840 -3.191 1.00 0.00 H new ATOM 0 HA ASN A 62 14.535 2.864 -3.626 1.00 0.00 H new ATOM 0 HB2 ASN A 62 14.251 5.349 -3.003 1.00 0.00 H new ATOM 0 HB3 ASN A 62 13.753 4.861 -4.611 1.00 0.00 H new ATOM 0 HD21 ASN A 62 10.897 5.907 -1.781 1.00 0.00 H new ATOM 0 HD22 ASN A 62 12.497 5.345 -1.284 1.00 0.00 H new