USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 486 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 NoAdj-H: A 34 HIS HD1 : A 34 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Set 1.1: A 48 HIS :FLIP no HD1:sc= -0.314 F(o=-1.8!,f=-0.76) USER MOD Set 1.2: A 50 ASN : amide:sc= -0.443 K(o=-0.76,f=-7.5!) USER MOD Set 2.1: A 19 CYS SG : rot 180:sc= 0 USER MOD Set 2.2: A 35 SER OG : rot 179:sc= 0.0294 USER MOD Single : A 1 GLY N :NH3+ -147:sc= 0.00989 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= 0.00449 X(o=0.0045,f=-0.021) USER MOD Single : A 39 LYS NZ :NH3+ 152:sc= -0.178 (180deg=-0.884) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 57 GLN : amide:sc= -0.279 K(o=-0.28,f=-2.7!) USER MOD Single : A 58 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -0.152 X(o=-0.15,f=-0.15) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot 109:sc= 0.171 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -43.614 3.475 21.092 1.00 0.00 N ATOM 2 CA GLY A 1 -43.242 4.045 19.810 1.00 0.00 C ATOM 3 C GLY A 1 -42.678 3.010 18.857 1.00 0.00 C ATOM 4 O GLY A 1 -43.130 1.865 18.835 1.00 0.00 O ATOM 0 H1 GLY A 1 -44.438 3.983 21.472 1.00 0.00 H new ATOM 0 H2 GLY A 1 -43.853 2.470 20.969 1.00 0.00 H new ATOM 0 H3 GLY A 1 -42.818 3.563 21.755 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -44.116 4.514 19.357 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -42.503 4.831 19.966 1.00 0.00 H new ATOM 8 N SER A 2 -41.688 3.413 18.066 1.00 0.00 N ATOM 9 CA SER A 2 -41.065 2.513 17.103 1.00 0.00 C ATOM 10 C SER A 2 -41.005 1.090 17.649 1.00 0.00 C ATOM 11 O SER A 2 -40.712 0.877 18.825 1.00 0.00 O ATOM 12 CB SER A 2 -39.657 2.999 16.756 1.00 0.00 C ATOM 13 OG SER A 2 -38.769 2.806 17.843 1.00 0.00 O ATOM 0 H SER A 2 -41.301 4.357 18.073 1.00 0.00 H new ATOM 0 HA SER A 2 -41.673 2.511 16.199 1.00 0.00 H new ATOM 0 HB2 SER A 2 -39.289 2.462 15.882 1.00 0.00 H new ATOM 0 HB3 SER A 2 -39.689 4.056 16.491 1.00 0.00 H new ATOM 0 HG SER A 2 -37.875 3.123 17.596 1.00 0.00 H new ATOM 19 N SER A 3 -41.284 0.119 16.785 1.00 0.00 N ATOM 20 CA SER A 3 -41.265 -1.285 17.180 1.00 0.00 C ATOM 21 C SER A 3 -40.496 -2.125 16.165 1.00 0.00 C ATOM 22 O SER A 3 -40.580 -1.892 14.960 1.00 0.00 O ATOM 23 CB SER A 3 -42.693 -1.816 17.322 1.00 0.00 C ATOM 24 OG SER A 3 -43.226 -1.512 18.599 1.00 0.00 O ATOM 0 H SER A 3 -41.526 0.279 15.807 1.00 0.00 H new ATOM 0 HA SER A 3 -40.760 -1.359 18.143 1.00 0.00 H new ATOM 0 HB2 SER A 3 -43.325 -1.381 16.548 1.00 0.00 H new ATOM 0 HB3 SER A 3 -42.700 -2.895 17.169 1.00 0.00 H new ATOM 0 HG SER A 3 -44.140 -1.861 18.664 1.00 0.00 H new ATOM 30 N GLY A 4 -39.746 -3.103 16.663 1.00 0.00 N ATOM 31 CA GLY A 4 -38.972 -3.964 15.787 1.00 0.00 C ATOM 32 C GLY A 4 -39.845 -4.756 14.833 1.00 0.00 C ATOM 33 O GLY A 4 -41.064 -4.585 14.809 1.00 0.00 O ATOM 0 H GLY A 4 -39.660 -3.315 17.657 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -38.270 -3.358 15.214 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -38.380 -4.653 16.390 1.00 0.00 H new ATOM 37 N SER A 5 -39.220 -5.624 14.044 1.00 0.00 N ATOM 38 CA SER A 5 -39.947 -6.441 13.080 1.00 0.00 C ATOM 39 C SER A 5 -39.023 -7.467 12.432 1.00 0.00 C ATOM 40 O SER A 5 -37.816 -7.470 12.670 1.00 0.00 O ATOM 41 CB SER A 5 -40.581 -5.557 12.005 1.00 0.00 C ATOM 42 OG SER A 5 -39.626 -5.178 11.029 1.00 0.00 O ATOM 0 H SER A 5 -38.212 -5.779 14.053 1.00 0.00 H new ATOM 0 HA SER A 5 -40.735 -6.973 13.613 1.00 0.00 H new ATOM 0 HB2 SER A 5 -41.402 -6.092 11.527 1.00 0.00 H new ATOM 0 HB3 SER A 5 -41.007 -4.666 12.467 1.00 0.00 H new ATOM 0 HG SER A 5 -40.056 -4.615 10.352 1.00 0.00 H new ATOM 48 N SER A 6 -39.600 -8.338 11.609 1.00 0.00 N ATOM 49 CA SER A 6 -38.831 -9.372 10.928 1.00 0.00 C ATOM 50 C SER A 6 -37.601 -8.776 10.249 1.00 0.00 C ATOM 51 O SER A 6 -37.638 -7.653 9.748 1.00 0.00 O ATOM 52 CB SER A 6 -39.701 -10.088 9.894 1.00 0.00 C ATOM 53 OG SER A 6 -40.414 -11.162 10.483 1.00 0.00 O ATOM 0 H SER A 6 -40.598 -8.347 11.398 1.00 0.00 H new ATOM 0 HA SER A 6 -38.499 -10.093 11.675 1.00 0.00 H new ATOM 0 HB2 SER A 6 -40.403 -9.381 9.452 1.00 0.00 H new ATOM 0 HB3 SER A 6 -39.075 -10.464 9.085 1.00 0.00 H new ATOM 0 HG SER A 6 -40.964 -11.602 9.802 1.00 0.00 H new ATOM 59 N GLY A 7 -36.511 -9.538 10.238 1.00 0.00 N ATOM 60 CA GLY A 7 -35.285 -9.069 9.619 1.00 0.00 C ATOM 61 C GLY A 7 -34.425 -10.205 9.103 1.00 0.00 C ATOM 62 O GLY A 7 -34.171 -11.175 9.818 1.00 0.00 O ATOM 0 H GLY A 7 -36.455 -10.471 10.646 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -35.531 -8.400 8.794 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -34.716 -8.486 10.343 1.00 0.00 H new ATOM 66 N ARG A 8 -33.977 -10.087 7.857 1.00 0.00 N ATOM 67 CA ARG A 8 -33.144 -11.115 7.245 1.00 0.00 C ATOM 68 C ARG A 8 -31.666 -10.852 7.522 1.00 0.00 C ATOM 69 O ARG A 8 -31.241 -9.703 7.642 1.00 0.00 O ATOM 70 CB ARG A 8 -33.389 -11.168 5.736 1.00 0.00 C ATOM 71 CG ARG A 8 -34.650 -11.923 5.350 1.00 0.00 C ATOM 72 CD ARG A 8 -35.860 -11.002 5.307 1.00 0.00 C ATOM 73 NE ARG A 8 -36.044 -10.401 3.989 1.00 0.00 N ATOM 74 CZ ARG A 8 -36.385 -11.093 2.907 1.00 0.00 C ATOM 75 NH1 ARG A 8 -36.578 -12.402 2.987 1.00 0.00 N ATOM 76 NH2 ARG A 8 -36.534 -10.474 1.743 1.00 0.00 N ATOM 0 H ARG A 8 -34.177 -9.290 7.252 1.00 0.00 H new ATOM 0 HA ARG A 8 -33.414 -12.076 7.684 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -33.453 -10.150 5.351 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -32.532 -11.638 5.254 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -34.512 -12.390 4.375 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -34.828 -12.726 6.065 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -36.754 -11.565 5.577 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -35.743 -10.214 6.051 1.00 0.00 H new ATOM 0 HE ARG A 8 -35.903 -9.395 3.894 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -36.465 -12.881 3.881 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -36.840 -12.931 2.155 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -36.387 -9.467 1.679 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -36.796 -11.005 0.913 1.00 0.00 H new ATOM 90 N VAL A 9 -30.889 -11.926 7.623 1.00 0.00 N ATOM 91 CA VAL A 9 -29.459 -11.812 7.885 1.00 0.00 C ATOM 92 C VAL A 9 -28.768 -10.976 6.814 1.00 0.00 C ATOM 93 O VAL A 9 -29.344 -10.696 5.762 1.00 0.00 O ATOM 94 CB VAL A 9 -28.789 -13.197 7.952 1.00 0.00 C ATOM 95 CG1 VAL A 9 -29.379 -14.022 9.085 1.00 0.00 C ATOM 96 CG2 VAL A 9 -28.933 -13.923 6.622 1.00 0.00 C ATOM 0 H VAL A 9 -31.225 -12.884 7.527 1.00 0.00 H new ATOM 0 HA VAL A 9 -29.353 -11.318 8.851 1.00 0.00 H new ATOM 0 HB VAL A 9 -27.726 -13.058 8.151 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -28.893 -14.997 9.116 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -29.219 -13.506 10.032 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -30.448 -14.155 8.920 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -28.454 -14.900 6.687 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -29.990 -14.052 6.390 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -28.458 -13.338 5.835 1.00 0.00 H new ATOM 106 N LYS A 10 -27.529 -10.581 7.087 1.00 0.00 N ATOM 107 CA LYS A 10 -26.757 -9.778 6.146 1.00 0.00 C ATOM 108 C LYS A 10 -26.185 -10.647 5.031 1.00 0.00 C ATOM 109 O LYS A 10 -25.749 -11.773 5.272 1.00 0.00 O ATOM 110 CB LYS A 10 -25.624 -9.052 6.874 1.00 0.00 C ATOM 111 CG LYS A 10 -26.064 -7.770 7.559 1.00 0.00 C ATOM 112 CD LYS A 10 -26.919 -8.057 8.782 1.00 0.00 C ATOM 113 CE LYS A 10 -26.065 -8.422 9.987 1.00 0.00 C ATOM 114 NZ LYS A 10 -26.867 -8.475 11.240 1.00 0.00 N ATOM 0 H LYS A 10 -27.038 -10.804 7.953 1.00 0.00 H new ATOM 0 HA LYS A 10 -27.426 -9.041 5.701 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -25.193 -9.722 7.618 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -24.834 -8.820 6.159 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -25.187 -7.194 7.854 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -26.627 -7.156 6.856 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -27.526 -7.182 9.016 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -27.608 -8.873 8.562 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -25.592 -9.389 9.817 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -25.264 -7.691 10.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -26.249 -8.727 12.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -27.298 -7.545 11.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -27.616 -9.190 11.143 1.00 0.00 H new ATOM 128 N GLN A 11 -26.188 -10.117 3.812 1.00 0.00 N ATOM 129 CA GLN A 11 -25.667 -10.845 2.661 1.00 0.00 C ATOM 130 C GLN A 11 -24.397 -10.189 2.130 1.00 0.00 C ATOM 131 O GLN A 11 -24.202 -10.078 0.919 1.00 0.00 O ATOM 132 CB GLN A 11 -26.722 -10.912 1.555 1.00 0.00 C ATOM 133 CG GLN A 11 -27.931 -11.759 1.917 1.00 0.00 C ATOM 134 CD GLN A 11 -29.100 -11.539 0.978 1.00 0.00 C ATOM 135 OE1 GLN A 11 -28.971 -11.685 -0.238 1.00 0.00 O ATOM 136 NE2 GLN A 11 -30.251 -11.186 1.538 1.00 0.00 N ATOM 0 H GLN A 11 -26.545 -9.186 3.596 1.00 0.00 H new ATOM 0 HA GLN A 11 -25.422 -11.857 2.983 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -27.055 -9.901 1.320 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -26.264 -11.315 0.652 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -27.650 -12.812 1.901 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -28.240 -11.527 2.936 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -30.313 -11.076 2.550 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -31.073 -11.025 0.956 1.00 0.00 H new ATOM 145 N LEU A 12 -23.536 -9.754 3.044 1.00 0.00 N ATOM 146 CA LEU A 12 -22.283 -9.108 2.668 1.00 0.00 C ATOM 147 C LEU A 12 -21.114 -9.682 3.461 1.00 0.00 C ATOM 148 O LEU A 12 -21.276 -10.112 4.604 1.00 0.00 O ATOM 149 CB LEU A 12 -22.377 -7.598 2.897 1.00 0.00 C ATOM 150 CG LEU A 12 -23.362 -6.843 2.003 1.00 0.00 C ATOM 151 CD1 LEU A 12 -23.579 -5.431 2.523 1.00 0.00 C ATOM 152 CD2 LEU A 12 -22.864 -6.815 0.566 1.00 0.00 C ATOM 0 H LEU A 12 -23.683 -9.837 4.050 1.00 0.00 H new ATOM 0 HA LEU A 12 -22.108 -9.299 1.609 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -22.655 -7.425 3.937 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -21.386 -7.167 2.756 1.00 0.00 H new ATOM 0 HG LEU A 12 -24.318 -7.366 2.024 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -24.283 -4.909 1.875 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -23.981 -5.474 3.535 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -22.629 -4.897 2.532 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -23.577 -6.274 -0.056 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -21.896 -6.316 0.526 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -22.762 -7.835 0.196 1.00 0.00 H new ATOM 164 N THR A 13 -19.935 -9.686 2.848 1.00 0.00 N ATOM 165 CA THR A 13 -18.738 -10.206 3.497 1.00 0.00 C ATOM 166 C THR A 13 -17.499 -9.965 2.642 1.00 0.00 C ATOM 167 O THR A 13 -17.487 -10.273 1.450 1.00 0.00 O ATOM 168 CB THR A 13 -18.864 -11.715 3.782 1.00 0.00 C ATOM 169 OG1 THR A 13 -17.698 -12.183 4.469 1.00 0.00 O ATOM 170 CG2 THR A 13 -19.047 -12.497 2.490 1.00 0.00 C ATOM 0 H THR A 13 -19.783 -9.335 1.902 1.00 0.00 H new ATOM 0 HA THR A 13 -18.634 -9.672 4.441 1.00 0.00 H new ATOM 0 HB THR A 13 -19.742 -11.872 4.409 1.00 0.00 H new ATOM 0 HG1 THR A 13 -17.787 -13.142 4.648 1.00 0.00 H new ATOM 0 HG21 THR A 13 -19.134 -13.560 2.717 1.00 0.00 H new ATOM 0 HG22 THR A 13 -19.952 -12.159 1.985 1.00 0.00 H new ATOM 0 HG23 THR A 13 -18.187 -12.334 1.841 1.00 0.00 H new ATOM 178 N ASP A 14 -16.460 -9.413 3.257 1.00 0.00 N ATOM 179 CA ASP A 14 -15.215 -9.131 2.552 1.00 0.00 C ATOM 180 C ASP A 14 -14.264 -10.321 2.632 1.00 0.00 C ATOM 181 O ASP A 14 -14.373 -11.155 3.531 1.00 0.00 O ATOM 182 CB ASP A 14 -14.544 -7.886 3.134 1.00 0.00 C ATOM 183 CG ASP A 14 -14.309 -8.000 4.628 1.00 0.00 C ATOM 184 OD1 ASP A 14 -15.295 -7.926 5.390 1.00 0.00 O ATOM 185 OD2 ASP A 14 -13.139 -8.162 5.034 1.00 0.00 O ATOM 0 H ASP A 14 -16.455 -9.152 4.243 1.00 0.00 H new ATOM 0 HA ASP A 14 -15.453 -8.949 1.504 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -13.591 -7.721 2.631 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -15.166 -7.014 2.932 1.00 0.00 H new ATOM 190 N GLU A 15 -13.332 -10.393 1.687 1.00 0.00 N ATOM 191 CA GLU A 15 -12.364 -11.483 1.651 1.00 0.00 C ATOM 192 C GLU A 15 -10.953 -10.966 1.920 1.00 0.00 C ATOM 193 O GLU A 15 -10.118 -11.677 2.478 1.00 0.00 O ATOM 194 CB GLU A 15 -12.409 -12.190 0.294 1.00 0.00 C ATOM 195 CG GLU A 15 -12.326 -11.241 -0.890 1.00 0.00 C ATOM 196 CD GLU A 15 -12.068 -11.963 -2.198 1.00 0.00 C ATOM 197 OE1 GLU A 15 -10.930 -12.438 -2.398 1.00 0.00 O ATOM 198 OE2 GLU A 15 -13.002 -12.052 -3.022 1.00 0.00 O ATOM 0 H GLU A 15 -13.227 -9.710 0.937 1.00 0.00 H new ATOM 0 HA GLU A 15 -12.628 -12.195 2.433 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -11.585 -12.901 0.237 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -13.332 -12.765 0.224 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -13.257 -10.679 -0.967 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -11.530 -10.517 -0.716 1.00 0.00 H new ATOM 205 N GLU A 16 -10.697 -9.725 1.520 1.00 0.00 N ATOM 206 CA GLU A 16 -9.388 -9.114 1.717 1.00 0.00 C ATOM 207 C GLU A 16 -9.423 -8.111 2.866 1.00 0.00 C ATOM 208 O GLU A 16 -10.491 -7.776 3.378 1.00 0.00 O ATOM 209 CB GLU A 16 -8.926 -8.419 0.434 1.00 0.00 C ATOM 210 CG GLU A 16 -8.816 -9.355 -0.758 1.00 0.00 C ATOM 211 CD GLU A 16 -9.088 -8.655 -2.076 1.00 0.00 C ATOM 212 OE1 GLU A 16 -8.166 -7.994 -2.598 1.00 0.00 O ATOM 213 OE2 GLU A 16 -10.223 -8.769 -2.585 1.00 0.00 O ATOM 0 H GLU A 16 -11.378 -9.123 1.058 1.00 0.00 H new ATOM 0 HA GLU A 16 -8.681 -9.905 1.969 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -9.624 -7.618 0.193 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.956 -7.954 0.611 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -7.817 -9.791 -0.782 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.520 -10.178 -0.636 1.00 0.00 H new ATOM 220 N GLU A 17 -8.248 -7.636 3.266 1.00 0.00 N ATOM 221 CA GLU A 17 -8.144 -6.673 4.356 1.00 0.00 C ATOM 222 C GLU A 17 -6.710 -6.175 4.508 1.00 0.00 C ATOM 223 O GLU A 17 -5.755 -6.909 4.252 1.00 0.00 O ATOM 224 CB GLU A 17 -8.619 -7.301 5.668 1.00 0.00 C ATOM 225 CG GLU A 17 -7.903 -8.595 6.018 1.00 0.00 C ATOM 226 CD GLU A 17 -8.121 -9.011 7.459 1.00 0.00 C ATOM 227 OE1 GLU A 17 -9.270 -8.911 7.938 1.00 0.00 O ATOM 228 OE2 GLU A 17 -7.143 -9.437 8.109 1.00 0.00 O ATOM 0 H GLU A 17 -7.355 -7.902 2.852 1.00 0.00 H new ATOM 0 HA GLU A 17 -8.782 -5.822 4.117 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.474 -6.585 6.477 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.690 -7.495 5.602 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -8.252 -9.389 5.358 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.835 -8.476 5.836 1.00 0.00 H new ATOM 235 N CYS A 18 -6.566 -4.921 4.925 1.00 0.00 N ATOM 236 CA CYS A 18 -5.250 -4.322 5.110 1.00 0.00 C ATOM 237 C CYS A 18 -4.369 -5.206 5.988 1.00 0.00 C ATOM 238 O CYS A 18 -4.860 -6.100 6.678 1.00 0.00 O ATOM 239 CB CYS A 18 -5.382 -2.933 5.736 1.00 0.00 C ATOM 240 SG CYS A 18 -3.839 -1.964 5.729 1.00 0.00 S ATOM 0 H CYS A 18 -7.346 -4.300 5.141 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.780 -4.228 4.131 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.150 -2.376 5.200 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.726 -3.041 6.765 1.00 0.00 H new ATOM 245 N CYS A 19 -3.066 -4.949 5.957 1.00 0.00 N ATOM 246 CA CYS A 19 -2.116 -5.721 6.750 1.00 0.00 C ATOM 247 C CYS A 19 -1.632 -4.918 7.953 1.00 0.00 C ATOM 248 O CYS A 19 -1.472 -5.458 9.048 1.00 0.00 O ATOM 249 CB CYS A 19 -0.923 -6.141 5.889 1.00 0.00 C ATOM 250 SG CYS A 19 -1.205 -7.639 4.917 1.00 0.00 S ATOM 0 H CYS A 19 -2.644 -4.213 5.392 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.625 -6.614 7.113 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.671 -5.324 5.213 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.059 -6.297 6.535 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.141 -7.912 4.221 1.00 0.00 H new ATOM 256 N ILE A 20 -1.400 -3.627 7.741 1.00 0.00 N ATOM 257 CA ILE A 20 -0.934 -2.750 8.808 1.00 0.00 C ATOM 258 C ILE A 20 -2.011 -2.556 9.870 1.00 0.00 C ATOM 259 O ILE A 20 -1.864 -3.002 11.009 1.00 0.00 O ATOM 260 CB ILE A 20 -0.514 -1.373 8.262 1.00 0.00 C ATOM 261 CG1 ILE A 20 0.585 -1.531 7.209 1.00 0.00 C ATOM 262 CG2 ILE A 20 -0.043 -0.475 9.396 1.00 0.00 C ATOM 263 CD1 ILE A 20 0.819 -0.283 6.388 1.00 0.00 C ATOM 0 H ILE A 20 -1.527 -3.165 6.840 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.067 -3.234 9.257 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.379 -0.907 7.790 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.515 -1.809 7.705 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.322 -2.351 6.541 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.251 0.495 8.994 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.852 -0.341 10.114 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.811 -0.935 9.894 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.611 -0.468 5.662 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.098 -0.015 5.864 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.113 0.535 7.045 1.00 0.00 H new ATOM 275 N CYS A 21 -3.096 -1.890 9.490 1.00 0.00 N ATOM 276 CA CYS A 21 -4.200 -1.638 10.408 1.00 0.00 C ATOM 277 C CYS A 21 -5.113 -2.856 10.509 1.00 0.00 C ATOM 278 O CYS A 21 -5.652 -3.154 11.574 1.00 0.00 O ATOM 279 CB CYS A 21 -5.005 -0.420 9.948 1.00 0.00 C ATOM 280 SG CYS A 21 -5.907 -0.672 8.385 1.00 0.00 S ATOM 0 H CYS A 21 -3.234 -1.515 8.552 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.781 -1.438 11.394 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.718 -0.154 10.728 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.328 0.427 9.832 1.00 0.00 H new ATOM 285 N MET A 22 -5.281 -3.557 9.392 1.00 0.00 N ATOM 286 CA MET A 22 -6.127 -4.744 9.355 1.00 0.00 C ATOM 287 C MET A 22 -7.512 -4.443 9.921 1.00 0.00 C ATOM 288 O MET A 22 -8.070 -5.238 10.677 1.00 0.00 O ATOM 289 CB MET A 22 -5.478 -5.884 10.143 1.00 0.00 C ATOM 290 CG MET A 22 -4.254 -6.473 9.463 1.00 0.00 C ATOM 291 SD MET A 22 -3.106 -7.227 10.631 1.00 0.00 S ATOM 292 CE MET A 22 -3.934 -8.780 10.965 1.00 0.00 C ATOM 0 H MET A 22 -4.843 -3.323 8.501 1.00 0.00 H new ATOM 0 HA MET A 22 -6.238 -5.048 8.314 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.194 -5.517 11.129 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.214 -6.674 10.296 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.571 -7.221 8.737 1.00 0.00 H new ATOM 0 HG3 MET A 22 -3.739 -5.689 8.908 1.00 0.00 H new ATOM 0 HE1 MET A 22 -3.345 -9.362 11.674 1.00 0.00 H new ATOM 0 HE2 MET A 22 -4.919 -8.583 11.388 1.00 0.00 H new ATOM 0 HE3 MET A 22 -4.043 -9.341 10.037 1.00 0.00 H new ATOM 302 N ASP A 23 -8.059 -3.291 9.550 1.00 0.00 N ATOM 303 CA ASP A 23 -9.379 -2.885 10.020 1.00 0.00 C ATOM 304 C ASP A 23 -10.401 -2.950 8.890 1.00 0.00 C ATOM 305 O ASP A 23 -11.507 -3.458 9.069 1.00 0.00 O ATOM 306 CB ASP A 23 -9.325 -1.469 10.596 1.00 0.00 C ATOM 307 CG ASP A 23 -10.691 -0.965 11.021 1.00 0.00 C ATOM 308 OD1 ASP A 23 -11.391 -1.695 11.753 1.00 0.00 O ATOM 309 OD2 ASP A 23 -11.058 0.159 10.621 1.00 0.00 O ATOM 0 H ASP A 23 -7.609 -2.622 8.925 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.687 -3.576 10.804 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.652 -1.454 11.454 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.907 -0.792 9.851 1.00 0.00 H new ATOM 314 N GLY A 24 -10.024 -2.430 7.726 1.00 0.00 N ATOM 315 CA GLY A 24 -10.920 -2.437 6.585 1.00 0.00 C ATOM 316 C GLY A 24 -10.444 -3.359 5.480 1.00 0.00 C ATOM 317 O GLY A 24 -9.651 -4.270 5.721 1.00 0.00 O ATOM 0 H GLY A 24 -9.114 -2.004 7.553 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.914 -2.746 6.909 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.013 -1.424 6.194 1.00 0.00 H new ATOM 321 N ARG A 25 -10.928 -3.124 4.265 1.00 0.00 N ATOM 322 CA ARG A 25 -10.550 -3.943 3.120 1.00 0.00 C ATOM 323 C ARG A 25 -9.180 -3.532 2.587 1.00 0.00 C ATOM 324 O ARG A 25 -8.515 -2.669 3.158 1.00 0.00 O ATOM 325 CB ARG A 25 -11.597 -3.823 2.011 1.00 0.00 C ATOM 326 CG ARG A 25 -12.938 -4.443 2.370 1.00 0.00 C ATOM 327 CD ARG A 25 -14.009 -4.082 1.353 1.00 0.00 C ATOM 328 NE ARG A 25 -14.316 -2.654 1.365 1.00 0.00 N ATOM 329 CZ ARG A 25 -14.903 -2.020 0.356 1.00 0.00 C ATOM 330 NH1 ARG A 25 -15.244 -2.683 -0.740 1.00 0.00 N ATOM 331 NH2 ARG A 25 -15.150 -0.719 0.442 1.00 0.00 N ATOM 0 H ARG A 25 -11.583 -2.373 4.048 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.497 -4.981 3.449 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.745 -2.769 1.775 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -11.215 -4.301 1.109 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -12.836 -5.527 2.424 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -13.244 -4.102 3.359 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -13.676 -4.373 0.357 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -14.915 -4.649 1.564 1.00 0.00 H new ATOM 0 HE ARG A 25 -14.066 -2.114 2.193 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -15.056 -3.683 -0.810 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -15.695 -2.193 -1.513 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -14.889 -0.205 1.283 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -15.601 -0.233 -0.333 1.00 0.00 H new ATOM 345 N ALA A 26 -8.766 -4.157 1.490 1.00 0.00 N ATOM 346 CA ALA A 26 -7.477 -3.856 0.879 1.00 0.00 C ATOM 347 C ALA A 26 -7.656 -3.180 -0.476 1.00 0.00 C ATOM 348 O ALA A 26 -8.273 -3.740 -1.383 1.00 0.00 O ATOM 349 CB ALA A 26 -6.652 -5.126 0.733 1.00 0.00 C ATOM 0 H ALA A 26 -9.305 -4.875 1.006 1.00 0.00 H new ATOM 0 HA ALA A 26 -6.946 -3.165 1.533 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.692 -4.886 0.275 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.485 -5.567 1.716 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.187 -5.837 0.103 1.00 0.00 H new ATOM 355 N ASP A 27 -7.114 -1.974 -0.607 1.00 0.00 N ATOM 356 CA ASP A 27 -7.214 -1.222 -1.852 1.00 0.00 C ATOM 357 C ASP A 27 -6.306 -1.819 -2.922 1.00 0.00 C ATOM 358 O ASP A 27 -6.692 -1.933 -4.086 1.00 0.00 O ATOM 359 CB ASP A 27 -6.850 0.245 -1.617 1.00 0.00 C ATOM 360 CG ASP A 27 -6.686 1.016 -2.912 1.00 0.00 C ATOM 361 OD1 ASP A 27 -7.662 1.087 -3.689 1.00 0.00 O ATOM 362 OD2 ASP A 27 -5.582 1.548 -3.150 1.00 0.00 O ATOM 0 H ASP A 27 -6.601 -1.496 0.134 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.245 -1.281 -2.202 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.625 0.716 -1.013 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.923 0.299 -1.046 1.00 0.00 H new ATOM 367 N LEU A 28 -5.097 -2.198 -2.521 1.00 0.00 N ATOM 368 CA LEU A 28 -4.133 -2.783 -3.446 1.00 0.00 C ATOM 369 C LEU A 28 -3.303 -3.862 -2.757 1.00 0.00 C ATOM 370 O LEU A 28 -3.131 -3.842 -1.538 1.00 0.00 O ATOM 371 CB LEU A 28 -3.213 -1.697 -4.008 1.00 0.00 C ATOM 372 CG LEU A 28 -2.398 -0.910 -2.981 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.112 -1.647 -2.641 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.093 0.487 -3.501 1.00 0.00 C ATOM 0 H LEU A 28 -4.761 -2.111 -1.562 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.685 -3.243 -4.265 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.522 -2.162 -4.711 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.820 -0.993 -4.577 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.990 -0.816 -2.070 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.546 -1.072 -1.909 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.352 -2.626 -2.226 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.515 -1.773 -3.544 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.512 1.033 -2.758 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.521 0.414 -4.426 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.027 1.016 -3.692 1.00 0.00 H new ATOM 386 N ILE A 29 -2.791 -4.800 -3.545 1.00 0.00 N ATOM 387 CA ILE A 29 -1.977 -5.885 -3.011 1.00 0.00 C ATOM 388 C ILE A 29 -0.623 -5.951 -3.709 1.00 0.00 C ATOM 389 O ILE A 29 -0.531 -5.794 -4.928 1.00 0.00 O ATOM 390 CB ILE A 29 -2.684 -7.245 -3.159 1.00 0.00 C ATOM 391 CG1 ILE A 29 -4.055 -7.208 -2.480 1.00 0.00 C ATOM 392 CG2 ILE A 29 -1.826 -8.355 -2.571 1.00 0.00 C ATOM 393 CD1 ILE A 29 -4.949 -8.367 -2.860 1.00 0.00 C ATOM 0 H ILE A 29 -2.925 -4.831 -4.556 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.828 -5.675 -1.952 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.830 -7.448 -4.220 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.916 -7.206 -1.399 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.554 -6.274 -2.739 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.339 -9.310 -2.683 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.871 -8.393 -3.095 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.652 -8.159 -1.513 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.903 -8.276 -2.342 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.119 -8.358 -3.937 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.470 -9.304 -2.576 1.00 0.00 H new ATOM 405 N LEU A 30 0.427 -6.185 -2.930 1.00 0.00 N ATOM 406 CA LEU A 30 1.778 -6.274 -3.473 1.00 0.00 C ATOM 407 C LEU A 30 2.152 -7.723 -3.770 1.00 0.00 C ATOM 408 O LEU A 30 1.603 -8.662 -3.192 1.00 0.00 O ATOM 409 CB LEU A 30 2.784 -5.667 -2.493 1.00 0.00 C ATOM 410 CG LEU A 30 2.816 -4.140 -2.425 1.00 0.00 C ATOM 411 CD1 LEU A 30 3.730 -3.675 -1.302 1.00 0.00 C ATOM 412 CD2 LEU A 30 3.266 -3.556 -3.757 1.00 0.00 C ATOM 0 H LEU A 30 0.369 -6.317 -1.920 1.00 0.00 H new ATOM 0 HA LEU A 30 1.805 -5.712 -4.407 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.567 -6.051 -1.496 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.780 -6.020 -2.761 1.00 0.00 H new ATOM 0 HG LEU A 30 1.807 -3.784 -2.217 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.740 -2.586 -1.269 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.365 -4.064 -0.351 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.741 -4.042 -1.480 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.283 -2.468 -3.690 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.265 -3.920 -3.995 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.572 -3.861 -4.541 1.00 0.00 H new ATOM 424 N PRO A 31 3.109 -7.911 -4.690 1.00 0.00 N ATOM 425 CA PRO A 31 3.580 -9.243 -5.082 1.00 0.00 C ATOM 426 C PRO A 31 4.373 -9.927 -3.974 1.00 0.00 C ATOM 427 O PRO A 31 4.889 -11.030 -4.156 1.00 0.00 O ATOM 428 CB PRO A 31 4.479 -8.961 -6.288 1.00 0.00 C ATOM 429 CG PRO A 31 4.940 -7.557 -6.096 1.00 0.00 C ATOM 430 CD PRO A 31 3.807 -6.838 -5.418 1.00 0.00 C ATOM 0 HA PRO A 31 2.754 -9.920 -5.299 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.321 -9.653 -6.325 1.00 0.00 H new ATOM 0 HB3 PRO A 31 3.932 -9.074 -7.224 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.844 -7.523 -5.487 1.00 0.00 H new ATOM 0 HG3 PRO A 31 5.181 -7.091 -7.052 1.00 0.00 H new ATOM 0 HD2 PRO A 31 4.170 -6.064 -4.742 1.00 0.00 H new ATOM 0 HD3 PRO A 31 3.152 -6.350 -6.139 1.00 0.00 H new ATOM 438 N CYS A 32 4.467 -9.266 -2.825 1.00 0.00 N ATOM 439 CA CYS A 32 5.198 -9.810 -1.687 1.00 0.00 C ATOM 440 C CYS A 32 4.253 -10.111 -0.527 1.00 0.00 C ATOM 441 O CYS A 32 4.679 -10.219 0.622 1.00 0.00 O ATOM 442 CB CYS A 32 6.282 -8.830 -1.235 1.00 0.00 C ATOM 443 SG CYS A 32 5.719 -7.102 -1.116 1.00 0.00 S ATOM 0 H CYS A 32 4.046 -8.352 -2.657 1.00 0.00 H new ATOM 0 HA CYS A 32 5.668 -10.742 -2.001 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.660 -9.146 -0.262 1.00 0.00 H new ATOM 0 HB3 CYS A 32 7.117 -8.881 -1.933 1.00 0.00 H new ATOM 448 N ALA A 33 2.967 -10.244 -0.838 1.00 0.00 N ATOM 449 CA ALA A 33 1.962 -10.535 0.177 1.00 0.00 C ATOM 450 C ALA A 33 1.815 -9.372 1.153 1.00 0.00 C ATOM 451 O ALA A 33 1.941 -9.546 2.365 1.00 0.00 O ATOM 452 CB ALA A 33 2.320 -11.811 0.924 1.00 0.00 C ATOM 0 H ALA A 33 2.597 -10.155 -1.784 1.00 0.00 H new ATOM 0 HA ALA A 33 1.005 -10.677 -0.325 1.00 0.00 H new ATOM 0 HB1 ALA A 33 1.561 -12.016 1.679 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.367 -12.643 0.221 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.289 -11.690 1.408 1.00 0.00 H new ATOM 458 N HIS A 34 1.550 -8.185 0.616 1.00 0.00 N ATOM 459 CA HIS A 34 1.386 -6.993 1.440 1.00 0.00 C ATOM 460 C HIS A 34 0.352 -6.050 0.832 1.00 0.00 C ATOM 461 O HIS A 34 0.532 -5.550 -0.278 1.00 0.00 O ATOM 462 CB HIS A 34 2.724 -6.269 1.598 1.00 0.00 C ATOM 463 CG HIS A 34 3.717 -7.020 2.430 1.00 0.00 C ATOM 464 ND1 HIS A 34 5.076 -6.976 2.202 1.00 0.00 N ATOM 465 CD2 HIS A 34 3.542 -7.837 3.495 1.00 0.00 C ATOM 466 CE1 HIS A 34 5.694 -7.734 3.090 1.00 0.00 C ATOM 467 NE2 HIS A 34 4.786 -8.268 3.887 1.00 0.00 N ATOM 0 H HIS A 34 1.444 -8.023 -0.386 1.00 0.00 H new ATOM 0 HA HIS A 34 1.032 -7.306 2.422 1.00 0.00 H new ATOM 0 HB2 HIS A 34 3.150 -6.091 0.611 1.00 0.00 H new ATOM 0 HB3 HIS A 34 2.548 -5.293 2.050 1.00 0.00 H new ATOM 0 HD2 HIS A 34 2.600 -8.101 3.952 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.761 -7.891 3.154 1.00 0.00 H new ATOM 0 HE2 HIS A 34 4.977 -8.898 4.666 1.00 0.00 H new ATOM 475 N SER A 35 -0.729 -5.812 1.567 1.00 0.00 N ATOM 476 CA SER A 35 -1.794 -4.933 1.098 1.00 0.00 C ATOM 477 C SER A 35 -1.875 -3.673 1.955 1.00 0.00 C ATOM 478 O SER A 35 -1.378 -3.641 3.081 1.00 0.00 O ATOM 479 CB SER A 35 -3.137 -5.666 1.121 1.00 0.00 C ATOM 480 OG SER A 35 -3.591 -5.857 2.449 1.00 0.00 O ATOM 0 H SER A 35 -0.891 -6.215 2.490 1.00 0.00 H new ATOM 0 HA SER A 35 -1.565 -4.641 0.073 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.876 -5.095 0.559 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.036 -6.632 0.625 1.00 0.00 H new ATOM 0 HG SER A 35 -4.456 -6.317 2.436 1.00 0.00 H new ATOM 486 N PHE A 36 -2.505 -2.636 1.413 1.00 0.00 N ATOM 487 CA PHE A 36 -2.651 -1.372 2.126 1.00 0.00 C ATOM 488 C PHE A 36 -3.969 -0.693 1.765 1.00 0.00 C ATOM 489 O PHE A 36 -4.216 -0.372 0.602 1.00 0.00 O ATOM 490 CB PHE A 36 -1.479 -0.442 1.804 1.00 0.00 C ATOM 491 CG PHE A 36 -0.137 -1.106 1.923 1.00 0.00 C ATOM 492 CD1 PHE A 36 0.197 -2.173 1.105 1.00 0.00 C ATOM 493 CD2 PHE A 36 0.790 -0.663 2.853 1.00 0.00 C ATOM 494 CE1 PHE A 36 1.432 -2.786 1.212 1.00 0.00 C ATOM 495 CE2 PHE A 36 2.026 -1.271 2.963 1.00 0.00 C ATOM 496 CZ PHE A 36 2.347 -2.335 2.143 1.00 0.00 C ATOM 0 H PHE A 36 -2.923 -2.646 0.482 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.653 -1.585 3.195 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.597 -0.059 0.790 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -1.512 0.416 2.475 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.515 -2.530 0.376 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.544 0.167 3.499 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.681 -3.617 0.568 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.741 -0.914 3.690 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.311 -2.813 2.230 1.00 0.00 H new ATOM 506 N CYS A 37 -4.812 -0.478 2.769 1.00 0.00 N ATOM 507 CA CYS A 37 -6.105 0.162 2.559 1.00 0.00 C ATOM 508 C CYS A 37 -5.930 1.626 2.168 1.00 0.00 C ATOM 509 O CYS A 37 -4.838 2.183 2.283 1.00 0.00 O ATOM 510 CB CYS A 37 -6.960 0.059 3.824 1.00 0.00 C ATOM 511 SG CYS A 37 -6.289 0.970 5.251 1.00 0.00 S ATOM 0 H CYS A 37 -4.623 -0.738 3.737 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.610 -0.356 1.744 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.960 0.433 3.605 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.065 -0.992 4.094 1.00 0.00 H new ATOM 516 N GLN A 38 -7.013 2.243 1.707 1.00 0.00 N ATOM 517 CA GLN A 38 -6.979 3.643 1.299 1.00 0.00 C ATOM 518 C GLN A 38 -6.448 4.525 2.424 1.00 0.00 C ATOM 519 O GLN A 38 -5.612 5.400 2.200 1.00 0.00 O ATOM 520 CB GLN A 38 -8.375 4.109 0.885 1.00 0.00 C ATOM 521 CG GLN A 38 -8.468 5.606 0.635 1.00 0.00 C ATOM 522 CD GLN A 38 -7.721 6.038 -0.611 1.00 0.00 C ATOM 523 OE1 GLN A 38 -8.327 6.347 -1.637 1.00 0.00 O ATOM 524 NE2 GLN A 38 -6.395 6.061 -0.529 1.00 0.00 N ATOM 0 H GLN A 38 -7.924 1.796 1.607 1.00 0.00 H new ATOM 0 HA GLN A 38 -6.307 3.731 0.446 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -8.672 3.579 -0.020 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -9.086 3.834 1.664 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -9.516 5.890 0.542 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -8.068 6.140 1.497 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -5.933 5.797 0.341 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -5.839 6.343 -1.336 1.00 0.00 H new ATOM 533 N LYS A 39 -6.940 4.290 3.636 1.00 0.00 N ATOM 534 CA LYS A 39 -6.515 5.062 4.798 1.00 0.00 C ATOM 535 C LYS A 39 -4.994 5.090 4.905 1.00 0.00 C ATOM 536 O LYS A 39 -4.370 6.142 4.757 1.00 0.00 O ATOM 537 CB LYS A 39 -7.116 4.472 6.075 1.00 0.00 C ATOM 538 CG LYS A 39 -8.632 4.382 6.049 1.00 0.00 C ATOM 539 CD LYS A 39 -9.275 5.631 6.629 1.00 0.00 C ATOM 540 CE LYS A 39 -9.552 6.667 5.552 1.00 0.00 C ATOM 541 NZ LYS A 39 -10.473 6.147 4.504 1.00 0.00 N ATOM 0 H LYS A 39 -7.634 3.571 3.839 1.00 0.00 H new ATOM 0 HA LYS A 39 -6.872 6.084 4.675 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.704 3.475 6.234 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -6.811 5.082 6.925 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -8.971 4.240 5.023 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -8.955 3.509 6.615 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -10.207 5.364 7.127 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -8.620 6.060 7.388 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -9.986 7.557 6.008 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -8.612 6.971 5.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -11.003 6.937 4.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -9.921 5.668 3.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -11.139 5.472 4.931 1.00 0.00 H new ATOM 555 N CYS A 40 -4.401 3.929 5.163 1.00 0.00 N ATOM 556 CA CYS A 40 -2.953 3.821 5.290 1.00 0.00 C ATOM 557 C CYS A 40 -2.253 4.468 4.098 1.00 0.00 C ATOM 558 O CYS A 40 -1.486 5.418 4.257 1.00 0.00 O ATOM 559 CB CYS A 40 -2.539 2.352 5.403 1.00 0.00 C ATOM 560 SG CYS A 40 -3.041 1.556 6.963 1.00 0.00 S ATOM 0 H CYS A 40 -4.902 3.049 5.288 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.652 4.348 6.196 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.972 1.799 4.570 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.456 2.282 5.304 1.00 0.00 H new ATOM 565 N ILE A 41 -2.523 3.947 2.906 1.00 0.00 N ATOM 566 CA ILE A 41 -1.921 4.474 1.688 1.00 0.00 C ATOM 567 C ILE A 41 -1.965 5.998 1.668 1.00 0.00 C ATOM 568 O ILE A 41 -0.981 6.654 1.325 1.00 0.00 O ATOM 569 CB ILE A 41 -2.628 3.934 0.431 1.00 0.00 C ATOM 570 CG1 ILE A 41 -2.561 2.406 0.398 1.00 0.00 C ATOM 571 CG2 ILE A 41 -2.001 4.525 -0.824 1.00 0.00 C ATOM 572 CD1 ILE A 41 -3.469 1.784 -0.640 1.00 0.00 C ATOM 0 H ILE A 41 -3.155 3.160 2.758 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.883 4.143 1.681 1.00 0.00 H new ATOM 0 HB ILE A 41 -3.676 4.232 0.465 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.534 2.100 0.201 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.827 2.017 1.381 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.511 4.134 -1.704 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.096 5.611 -0.802 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -0.946 4.254 -0.866 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.370 0.699 -0.607 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.503 2.060 -0.432 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -3.190 2.144 -1.630 1.00 0.00 H new ATOM 584 N ASP A 42 -3.112 6.556 2.040 1.00 0.00 N ATOM 585 CA ASP A 42 -3.284 8.003 2.068 1.00 0.00 C ATOM 586 C ASP A 42 -2.412 8.634 3.149 1.00 0.00 C ATOM 587 O ASP A 42 -1.747 9.643 2.916 1.00 0.00 O ATOM 588 CB ASP A 42 -4.752 8.359 2.308 1.00 0.00 C ATOM 589 CG ASP A 42 -5.025 9.841 2.137 1.00 0.00 C ATOM 590 OD1 ASP A 42 -4.152 10.652 2.511 1.00 0.00 O ATOM 591 OD2 ASP A 42 -6.111 10.189 1.628 1.00 0.00 O ATOM 0 H ASP A 42 -3.936 6.028 2.326 1.00 0.00 H new ATOM 0 HA ASP A 42 -2.975 8.399 1.101 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -5.377 7.795 1.616 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -5.037 8.054 3.315 1.00 0.00 H new ATOM 596 N LYS A 43 -2.420 8.033 4.334 1.00 0.00 N ATOM 597 CA LYS A 43 -1.630 8.534 5.452 1.00 0.00 C ATOM 598 C LYS A 43 -0.180 8.760 5.036 1.00 0.00 C ATOM 599 O LYS A 43 0.326 9.880 5.099 1.00 0.00 O ATOM 600 CB LYS A 43 -1.689 7.552 6.625 1.00 0.00 C ATOM 601 CG LYS A 43 -0.919 8.020 7.849 1.00 0.00 C ATOM 602 CD LYS A 43 -1.276 7.202 9.078 1.00 0.00 C ATOM 603 CE LYS A 43 -0.474 7.642 10.293 1.00 0.00 C ATOM 604 NZ LYS A 43 -1.107 7.199 11.566 1.00 0.00 N ATOM 0 H LYS A 43 -2.966 7.197 4.545 1.00 0.00 H new ATOM 0 HA LYS A 43 -2.052 9.489 5.764 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -2.731 7.391 6.901 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -1.292 6.589 6.303 1.00 0.00 H new ATOM 0 HG2 LYS A 43 0.151 7.943 7.658 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.135 9.072 8.036 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.341 7.304 9.287 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -1.090 6.146 8.880 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.535 7.235 10.229 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -0.381 8.728 10.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -0.530 7.519 12.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -2.061 7.607 11.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -1.173 6.161 11.578 1.00 0.00 H new ATOM 618 N TRP A 44 0.482 7.690 4.611 1.00 0.00 N ATOM 619 CA TRP A 44 1.874 7.772 4.183 1.00 0.00 C ATOM 620 C TRP A 44 1.967 8.050 2.687 1.00 0.00 C ATOM 621 O TRP A 44 1.703 7.173 1.865 1.00 0.00 O ATOM 622 CB TRP A 44 2.610 6.475 4.520 1.00 0.00 C ATOM 623 CG TRP A 44 2.159 5.305 3.699 1.00 0.00 C ATOM 624 CD1 TRP A 44 1.138 4.445 3.990 1.00 0.00 C ATOM 625 CD2 TRP A 44 2.714 4.866 2.455 1.00 0.00 C ATOM 626 NE1 TRP A 44 1.026 3.498 3.000 1.00 0.00 N ATOM 627 CE2 TRP A 44 1.980 3.735 2.047 1.00 0.00 C ATOM 628 CE3 TRP A 44 3.758 5.319 1.645 1.00 0.00 C ATOM 629 CZ2 TRP A 44 2.260 3.052 0.866 1.00 0.00 C ATOM 630 CZ3 TRP A 44 4.035 4.641 0.473 1.00 0.00 C ATOM 631 CH2 TRP A 44 3.288 3.518 0.092 1.00 0.00 C ATOM 0 H TRP A 44 0.078 6.755 4.553 1.00 0.00 H new ATOM 0 HA TRP A 44 2.345 8.597 4.717 1.00 0.00 H new ATOM 0 HB2 TRP A 44 3.680 6.623 4.371 1.00 0.00 H new ATOM 0 HB3 TRP A 44 2.464 6.247 5.576 1.00 0.00 H new ATOM 0 HD1 TRP A 44 0.512 4.501 4.868 1.00 0.00 H new ATOM 0 HE1 TRP A 44 0.343 2.741 2.979 1.00 0.00 H new ATOM 0 HE3 TRP A 44 4.339 6.184 1.930 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 1.686 2.186 0.571 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 4.841 4.982 -0.160 1.00 0.00 H new ATOM 0 HH2 TRP A 44 3.528 3.010 -0.830 1.00 0.00 H new ATOM 642 N SER A 45 2.346 9.276 2.340 1.00 0.00 N ATOM 643 CA SER A 45 2.471 9.671 0.942 1.00 0.00 C ATOM 644 C SER A 45 3.415 8.732 0.195 1.00 0.00 C ATOM 645 O SER A 45 4.506 8.422 0.673 1.00 0.00 O ATOM 646 CB SER A 45 2.979 11.110 0.839 1.00 0.00 C ATOM 647 OG SER A 45 1.996 12.030 1.279 1.00 0.00 O ATOM 0 H SER A 45 2.572 10.013 3.008 1.00 0.00 H new ATOM 0 HA SER A 45 1.484 9.608 0.483 1.00 0.00 H new ATOM 0 HB2 SER A 45 3.882 11.224 1.438 1.00 0.00 H new ATOM 0 HB3 SER A 45 3.251 11.330 -0.193 1.00 0.00 H new ATOM 0 HG SER A 45 2.346 12.943 1.205 1.00 0.00 H new ATOM 653 N ASP A 46 2.986 8.284 -0.979 1.00 0.00 N ATOM 654 CA ASP A 46 3.791 7.382 -1.794 1.00 0.00 C ATOM 655 C ASP A 46 4.957 8.125 -2.438 1.00 0.00 C ATOM 656 O ASP A 46 4.909 8.472 -3.618 1.00 0.00 O ATOM 657 CB ASP A 46 2.928 6.728 -2.874 1.00 0.00 C ATOM 658 CG ASP A 46 3.641 5.588 -3.575 1.00 0.00 C ATOM 659 OD1 ASP A 46 4.460 4.910 -2.920 1.00 0.00 O ATOM 660 OD2 ASP A 46 3.382 5.375 -4.778 1.00 0.00 O ATOM 0 H ASP A 46 2.085 8.531 -1.388 1.00 0.00 H new ATOM 0 HA ASP A 46 4.194 6.606 -1.143 1.00 0.00 H new ATOM 0 HB2 ASP A 46 2.008 6.355 -2.423 1.00 0.00 H new ATOM 0 HB3 ASP A 46 2.640 7.479 -3.609 1.00 0.00 H new ATOM 665 N ARG A 47 6.002 8.368 -1.654 1.00 0.00 N ATOM 666 CA ARG A 47 7.179 9.073 -2.147 1.00 0.00 C ATOM 667 C ARG A 47 8.022 8.167 -3.040 1.00 0.00 C ATOM 668 O ARG A 47 8.357 8.526 -4.169 1.00 0.00 O ATOM 669 CB ARG A 47 8.023 9.582 -0.977 1.00 0.00 C ATOM 670 CG ARG A 47 7.467 10.837 -0.325 1.00 0.00 C ATOM 671 CD ARG A 47 8.032 12.095 -0.966 1.00 0.00 C ATOM 672 NE ARG A 47 9.479 12.191 -0.799 1.00 0.00 N ATOM 673 CZ ARG A 47 10.155 13.332 -0.889 1.00 0.00 C ATOM 674 NH1 ARG A 47 9.517 14.466 -1.143 1.00 0.00 N ATOM 675 NH2 ARG A 47 11.472 13.339 -0.725 1.00 0.00 N ATOM 0 H ARG A 47 6.058 8.087 -0.675 1.00 0.00 H new ATOM 0 HA ARG A 47 6.840 9.923 -2.738 1.00 0.00 H new ATOM 0 HB2 ARG A 47 8.099 8.796 -0.226 1.00 0.00 H new ATOM 0 HB3 ARG A 47 9.034 9.784 -1.330 1.00 0.00 H new ATOM 0 HG2 ARG A 47 6.380 10.841 -0.409 1.00 0.00 H new ATOM 0 HG3 ARG A 47 7.704 10.831 0.739 1.00 0.00 H new ATOM 0 HD2 ARG A 47 7.788 12.101 -2.028 1.00 0.00 H new ATOM 0 HD3 ARG A 47 7.557 12.971 -0.525 1.00 0.00 H new ATOM 0 HE ARG A 47 10.000 11.336 -0.603 1.00 0.00 H new ATOM 0 HH11 ARG A 47 8.505 14.464 -1.270 1.00 0.00 H new ATOM 0 HH12 ARG A 47 10.038 15.340 -1.212 1.00 0.00 H new ATOM 0 HH21 ARG A 47 11.966 12.468 -0.530 1.00 0.00 H new ATOM 0 HH22 ARG A 47 11.990 14.215 -0.794 1.00 0.00 H new ATOM 689 N HIS A 48 8.362 6.989 -2.525 1.00 0.00 N ATOM 690 CA HIS A 48 9.165 6.030 -3.276 1.00 0.00 C ATOM 691 C HIS A 48 8.277 5.000 -3.967 1.00 0.00 C ATOM 692 O HIS A 48 7.053 5.038 -3.841 1.00 0.00 O ATOM 693 CB HIS A 48 10.156 5.326 -2.348 1.00 0.00 C ATOM 694 CG HIS A 48 9.545 4.862 -1.061 1.00 0.00 C ATOM 695 ND1 HIS A 48 8.261 4.576 -0.743 1.00 0.00 N flip ATOM 696 CD2 HIS A 48 10.280 4.643 0.085 1.00 0.00 C flip ATOM 697 CE1 HIS A 48 8.244 4.192 0.575 1.00 0.00 C flip ATOM 698 NE2 HIS A 48 9.475 4.241 1.052 1.00 0.00 N flip ATOM 0 H HIS A 48 8.094 6.676 -1.592 1.00 0.00 H new ATOM 0 HA HIS A 48 9.719 6.576 -4.040 1.00 0.00 H new ATOM 0 HB2 HIS A 48 10.582 4.468 -2.868 1.00 0.00 H new ATOM 0 HB3 HIS A 48 10.979 6.005 -2.126 1.00 0.00 H new ATOM 0 HD2 HIS A 48 11.347 4.779 0.177 1.00 0.00 H new ATOM 0 HE1 HIS A 48 7.367 3.898 1.132 1.00 0.00 H new ATOM 0 HE2 HIS A 48 9.756 4.008 2.005 1.00 0.00 H new ATOM 706 N ARG A 49 8.902 4.082 -4.696 1.00 0.00 N ATOM 707 CA ARG A 49 8.168 3.043 -5.409 1.00 0.00 C ATOM 708 C ARG A 49 8.594 1.655 -4.936 1.00 0.00 C ATOM 709 O ARG A 49 8.831 0.759 -5.745 1.00 0.00 O ATOM 710 CB ARG A 49 8.394 3.171 -6.916 1.00 0.00 C ATOM 711 CG ARG A 49 9.861 3.201 -7.312 1.00 0.00 C ATOM 712 CD ARG A 49 10.078 4.000 -8.587 1.00 0.00 C ATOM 713 NE ARG A 49 9.995 3.161 -9.780 1.00 0.00 N ATOM 714 CZ ARG A 49 11.005 2.427 -10.233 1.00 0.00 C ATOM 715 NH1 ARG A 49 12.168 2.428 -9.597 1.00 0.00 N ATOM 716 NH2 ARG A 49 10.852 1.689 -11.326 1.00 0.00 N ATOM 0 H ARG A 49 9.915 4.036 -4.809 1.00 0.00 H new ATOM 0 HA ARG A 49 7.107 3.172 -5.196 1.00 0.00 H new ATOM 0 HB2 ARG A 49 7.908 2.336 -7.420 1.00 0.00 H new ATOM 0 HB3 ARG A 49 7.912 4.082 -7.271 1.00 0.00 H new ATOM 0 HG2 ARG A 49 10.448 3.637 -6.504 1.00 0.00 H new ATOM 0 HG3 ARG A 49 10.221 2.182 -7.454 1.00 0.00 H new ATOM 0 HD2 ARG A 49 9.333 4.793 -8.649 1.00 0.00 H new ATOM 0 HD3 ARG A 49 11.055 4.483 -8.551 1.00 0.00 H new ATOM 0 HE ARG A 49 9.114 3.138 -10.293 1.00 0.00 H new ATOM 0 HH11 ARG A 49 12.289 2.994 -8.757 1.00 0.00 H new ATOM 0 HH12 ARG A 49 12.942 1.863 -9.948 1.00 0.00 H new ATOM 0 HH21 ARG A 49 9.959 1.686 -11.818 1.00 0.00 H new ATOM 0 HH22 ARG A 49 11.628 1.125 -11.674 1.00 0.00 H new ATOM 730 N ASN A 50 8.688 1.487 -3.621 1.00 0.00 N ATOM 731 CA ASN A 50 9.086 0.209 -3.041 1.00 0.00 C ATOM 732 C ASN A 50 8.142 -0.193 -1.912 1.00 0.00 C ATOM 733 O ASN A 50 7.290 0.590 -1.491 1.00 0.00 O ATOM 734 CB ASN A 50 10.521 0.288 -2.517 1.00 0.00 C ATOM 735 CG ASN A 50 10.761 1.525 -1.673 1.00 0.00 C ATOM 736 OD1 ASN A 50 9.971 1.846 -0.785 1.00 0.00 O ATOM 737 ND2 ASN A 50 11.855 2.225 -1.946 1.00 0.00 N ATOM 0 H ASN A 50 8.494 2.219 -2.937 1.00 0.00 H new ATOM 0 HA ASN A 50 9.033 -0.549 -3.823 1.00 0.00 H new ATOM 0 HB2 ASN A 50 10.738 -0.601 -1.924 1.00 0.00 H new ATOM 0 HB3 ASN A 50 11.213 0.286 -3.359 1.00 0.00 H new ATOM 0 HD21 ASN A 50 12.069 3.066 -1.411 1.00 0.00 H new ATOM 0 HD22 ASN A 50 12.482 1.922 -2.691 1.00 0.00 H new ATOM 744 N CYS A 51 8.299 -1.420 -1.426 1.00 0.00 N ATOM 745 CA CYS A 51 7.462 -1.928 -0.346 1.00 0.00 C ATOM 746 C CYS A 51 7.999 -1.486 1.012 1.00 0.00 C ATOM 747 O CYS A 51 9.167 -1.692 1.343 1.00 0.00 O ATOM 748 CB CYS A 51 7.388 -3.455 -0.405 1.00 0.00 C ATOM 749 SG CYS A 51 6.312 -4.197 0.864 1.00 0.00 S ATOM 0 H CYS A 51 8.999 -2.081 -1.763 1.00 0.00 H new ATOM 0 HA CYS A 51 6.460 -1.517 -0.472 1.00 0.00 H new ATOM 0 HB2 CYS A 51 7.029 -3.753 -1.390 1.00 0.00 H new ATOM 0 HB3 CYS A 51 8.394 -3.861 -0.296 1.00 0.00 H new ATOM 754 N PRO A 52 7.127 -0.863 1.819 1.00 0.00 N ATOM 755 CA PRO A 52 7.491 -0.379 3.155 1.00 0.00 C ATOM 756 C PRO A 52 7.735 -1.520 4.137 1.00 0.00 C ATOM 757 O PRO A 52 8.760 -1.554 4.819 1.00 0.00 O ATOM 758 CB PRO A 52 6.269 0.440 3.580 1.00 0.00 C ATOM 759 CG PRO A 52 5.137 -0.138 2.803 1.00 0.00 C ATOM 760 CD PRO A 52 5.720 -0.583 1.490 1.00 0.00 C ATOM 0 HA PRO A 52 8.420 0.191 3.144 1.00 0.00 H new ATOM 0 HB2 PRO A 52 6.094 0.362 4.653 1.00 0.00 H new ATOM 0 HB3 PRO A 52 6.404 1.498 3.355 1.00 0.00 H new ATOM 0 HG2 PRO A 52 4.687 -0.977 3.334 1.00 0.00 H new ATOM 0 HG3 PRO A 52 4.351 0.601 2.650 1.00 0.00 H new ATOM 0 HD2 PRO A 52 5.214 -1.468 1.105 1.00 0.00 H new ATOM 0 HD3 PRO A 52 5.632 0.192 0.728 1.00 0.00 H new ATOM 768 N ILE A 53 6.789 -2.450 4.204 1.00 0.00 N ATOM 769 CA ILE A 53 6.904 -3.592 5.102 1.00 0.00 C ATOM 770 C ILE A 53 8.259 -4.275 4.953 1.00 0.00 C ATOM 771 O ILE A 53 8.999 -4.431 5.925 1.00 0.00 O ATOM 772 CB ILE A 53 5.791 -4.625 4.845 1.00 0.00 C ATOM 773 CG1 ILE A 53 4.416 -3.959 4.937 1.00 0.00 C ATOM 774 CG2 ILE A 53 5.895 -5.775 5.836 1.00 0.00 C ATOM 775 CD1 ILE A 53 4.173 -3.254 6.254 1.00 0.00 C ATOM 0 H ILE A 53 5.934 -2.435 3.647 1.00 0.00 H new ATOM 0 HA ILE A 53 6.804 -3.206 6.116 1.00 0.00 H new ATOM 0 HB ILE A 53 5.914 -5.026 3.839 1.00 0.00 H new ATOM 0 HG12 ILE A 53 4.315 -3.239 4.125 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.644 -4.715 4.791 1.00 0.00 H new ATOM 0 HG21 ILE A 53 5.101 -6.496 5.641 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.864 -6.263 5.727 1.00 0.00 H new ATOM 0 HG23 ILE A 53 5.795 -5.391 6.851 1.00 0.00 H new ATOM 0 HD11 ILE A 53 3.180 -2.805 6.249 1.00 0.00 H new ATOM 0 HD12 ILE A 53 4.242 -3.973 7.070 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.922 -2.475 6.393 1.00 0.00 H new ATOM 787 N CYS A 54 8.580 -4.680 3.729 1.00 0.00 N ATOM 788 CA CYS A 54 9.847 -5.345 3.450 1.00 0.00 C ATOM 789 C CYS A 54 11.025 -4.437 3.792 1.00 0.00 C ATOM 790 O CYS A 54 12.052 -4.897 4.292 1.00 0.00 O ATOM 791 CB CYS A 54 9.917 -5.758 1.978 1.00 0.00 C ATOM 792 SG CYS A 54 8.690 -7.016 1.499 1.00 0.00 S ATOM 0 H CYS A 54 7.979 -4.559 2.914 1.00 0.00 H new ATOM 0 HA CYS A 54 9.906 -6.237 4.074 1.00 0.00 H new ATOM 0 HB2 CYS A 54 9.776 -4.874 1.357 1.00 0.00 H new ATOM 0 HB3 CYS A 54 10.915 -6.141 1.766 1.00 0.00 H new ATOM 797 N ARG A 55 10.868 -3.146 3.519 1.00 0.00 N ATOM 798 CA ARG A 55 11.918 -2.174 3.797 1.00 0.00 C ATOM 799 C ARG A 55 12.345 -2.237 5.260 1.00 0.00 C ATOM 800 O ARG A 55 13.529 -2.121 5.578 1.00 0.00 O ATOM 801 CB ARG A 55 11.439 -0.762 3.455 1.00 0.00 C ATOM 802 CG ARG A 55 12.465 0.319 3.753 1.00 0.00 C ATOM 803 CD ARG A 55 12.304 0.867 5.162 1.00 0.00 C ATOM 804 NE ARG A 55 13.577 1.306 5.728 1.00 0.00 N ATOM 805 CZ ARG A 55 13.679 2.220 6.686 1.00 0.00 C ATOM 806 NH1 ARG A 55 12.589 2.788 7.185 1.00 0.00 N ATOM 807 NH2 ARG A 55 14.873 2.567 7.149 1.00 0.00 N ATOM 0 H ARG A 55 10.024 -2.749 3.106 1.00 0.00 H new ATOM 0 HA ARG A 55 12.779 -2.419 3.175 1.00 0.00 H new ATOM 0 HB2 ARG A 55 11.179 -0.722 2.397 1.00 0.00 H new ATOM 0 HB3 ARG A 55 10.528 -0.551 4.015 1.00 0.00 H new ATOM 0 HG2 ARG A 55 13.469 -0.088 3.632 1.00 0.00 H new ATOM 0 HG3 ARG A 55 12.361 1.130 3.032 1.00 0.00 H new ATOM 0 HD2 ARG A 55 11.606 1.704 5.148 1.00 0.00 H new ATOM 0 HD3 ARG A 55 11.868 0.100 5.802 1.00 0.00 H new ATOM 0 HE ARG A 55 14.435 0.888 5.368 1.00 0.00 H new ATOM 0 HH11 ARG A 55 11.669 2.523 6.833 1.00 0.00 H new ATOM 0 HH12 ARG A 55 12.671 3.490 7.921 1.00 0.00 H new ATOM 0 HH21 ARG A 55 15.714 2.132 6.769 1.00 0.00 H new ATOM 0 HH22 ARG A 55 14.950 3.269 7.885 1.00 0.00 H new ATOM 821 N LEU A 56 11.373 -2.421 6.147 1.00 0.00 N ATOM 822 CA LEU A 56 11.647 -2.500 7.577 1.00 0.00 C ATOM 823 C LEU A 56 12.643 -3.615 7.881 1.00 0.00 C ATOM 824 O LEU A 56 13.439 -3.511 8.813 1.00 0.00 O ATOM 825 CB LEU A 56 10.350 -2.734 8.353 1.00 0.00 C ATOM 826 CG LEU A 56 9.208 -1.760 8.062 1.00 0.00 C ATOM 827 CD1 LEU A 56 7.917 -2.243 8.704 1.00 0.00 C ATOM 828 CD2 LEU A 56 9.561 -0.364 8.555 1.00 0.00 C ATOM 0 H LEU A 56 10.388 -2.518 5.901 1.00 0.00 H new ATOM 0 HA LEU A 56 12.085 -1.552 7.890 1.00 0.00 H new ATOM 0 HB2 LEU A 56 10.001 -3.745 8.142 1.00 0.00 H new ATOM 0 HB3 LEU A 56 10.575 -2.691 9.419 1.00 0.00 H new ATOM 0 HG LEU A 56 9.058 -1.717 6.983 1.00 0.00 H new ATOM 0 HD11 LEU A 56 7.116 -1.537 8.486 1.00 0.00 H new ATOM 0 HD12 LEU A 56 7.656 -3.223 8.304 1.00 0.00 H new ATOM 0 HD13 LEU A 56 8.052 -2.316 9.783 1.00 0.00 H new ATOM 0 HD21 LEU A 56 8.737 0.317 8.340 1.00 0.00 H new ATOM 0 HD22 LEU A 56 9.738 -0.392 9.630 1.00 0.00 H new ATOM 0 HD23 LEU A 56 10.461 -0.016 8.048 1.00 0.00 H new ATOM 840 N GLN A 57 12.593 -4.678 7.085 1.00 0.00 N ATOM 841 CA GLN A 57 13.492 -5.811 7.268 1.00 0.00 C ATOM 842 C GLN A 57 13.370 -6.381 8.677 1.00 0.00 C ATOM 843 O GLN A 57 14.373 -6.654 9.336 1.00 0.00 O ATOM 844 CB GLN A 57 14.938 -5.391 6.999 1.00 0.00 C ATOM 845 CG GLN A 57 15.182 -4.929 5.571 1.00 0.00 C ATOM 846 CD GLN A 57 15.171 -6.073 4.577 1.00 0.00 C ATOM 847 OE1 GLN A 57 14.847 -7.210 4.925 1.00 0.00 O ATOM 848 NE2 GLN A 57 15.525 -5.780 3.332 1.00 0.00 N ATOM 0 H GLN A 57 11.940 -4.778 6.308 1.00 0.00 H new ATOM 0 HA GLN A 57 13.208 -6.586 6.556 1.00 0.00 H new ATOM 0 HB2 GLN A 57 15.207 -4.586 7.683 1.00 0.00 H new ATOM 0 HB3 GLN A 57 15.598 -6.230 7.218 1.00 0.00 H new ATOM 0 HG2 GLN A 57 14.418 -4.204 5.292 1.00 0.00 H new ATOM 0 HG3 GLN A 57 16.142 -4.416 5.518 1.00 0.00 H new ATOM 0 HE21 GLN A 57 15.786 -4.825 3.087 1.00 0.00 H new ATOM 0 HE22 GLN A 57 15.536 -6.510 2.620 1.00 0.00 H new ATOM 857 N MET A 58 12.134 -6.558 9.134 1.00 0.00 N ATOM 858 CA MET A 58 11.882 -7.096 10.465 1.00 0.00 C ATOM 859 C MET A 58 12.727 -8.340 10.718 1.00 0.00 C ATOM 860 O MET A 58 13.442 -8.426 11.717 1.00 0.00 O ATOM 861 CB MET A 58 10.398 -7.432 10.630 1.00 0.00 C ATOM 862 CG MET A 58 9.988 -7.683 12.072 1.00 0.00 C ATOM 863 SD MET A 58 9.699 -6.157 12.988 1.00 0.00 S ATOM 864 CE MET A 58 7.966 -5.873 12.635 1.00 0.00 C ATOM 0 H MET A 58 11.292 -6.337 8.602 1.00 0.00 H new ATOM 0 HA MET A 58 12.159 -6.335 11.195 1.00 0.00 H new ATOM 0 HB2 MET A 58 9.802 -6.613 10.229 1.00 0.00 H new ATOM 0 HB3 MET A 58 10.166 -8.316 10.036 1.00 0.00 H new ATOM 0 HG2 MET A 58 9.082 -8.289 12.088 1.00 0.00 H new ATOM 0 HG3 MET A 58 10.766 -8.260 12.572 1.00 0.00 H new ATOM 0 HE1 MET A 58 7.638 -4.961 13.134 1.00 0.00 H new ATOM 0 HE2 MET A 58 7.826 -5.768 11.559 1.00 0.00 H new ATOM 0 HE3 MET A 58 7.378 -6.716 12.997 1.00 0.00 H new ATOM 874 N THR A 59 12.641 -9.305 9.807 1.00 0.00 N ATOM 875 CA THR A 59 13.397 -10.544 9.932 1.00 0.00 C ATOM 876 C THR A 59 14.508 -10.618 8.891 1.00 0.00 C ATOM 877 O THR A 59 14.248 -10.597 7.689 1.00 0.00 O ATOM 878 CB THR A 59 12.485 -11.776 9.781 1.00 0.00 C ATOM 879 OG1 THR A 59 11.393 -11.693 10.704 1.00 0.00 O ATOM 880 CG2 THR A 59 13.264 -13.060 10.023 1.00 0.00 C ATOM 0 H THR A 59 12.055 -9.251 8.974 1.00 0.00 H new ATOM 0 HA THR A 59 13.837 -10.546 10.929 1.00 0.00 H new ATOM 0 HB THR A 59 12.099 -11.792 8.762 1.00 0.00 H new ATOM 0 HG1 THR A 59 10.817 -12.479 10.601 1.00 0.00 H new ATOM 0 HG21 THR A 59 12.599 -13.916 9.911 1.00 0.00 H new ATOM 0 HG22 THR A 59 14.076 -13.135 9.300 1.00 0.00 H new ATOM 0 HG23 THR A 59 13.676 -13.051 11.032 1.00 0.00 H new ATOM 888 N GLY A 60 15.749 -10.706 9.361 1.00 0.00 N ATOM 889 CA GLY A 60 16.881 -10.783 8.457 1.00 0.00 C ATOM 890 C GLY A 60 18.135 -11.292 9.140 1.00 0.00 C ATOM 891 O GLY A 60 18.649 -10.659 10.062 1.00 0.00 O ATOM 0 H GLY A 60 15.990 -10.725 10.352 1.00 0.00 H new ATOM 0 HA2 GLY A 60 16.633 -11.440 7.624 1.00 0.00 H new ATOM 0 HA3 GLY A 60 17.075 -9.796 8.037 1.00 0.00 H new ATOM 895 N ALA A 61 18.628 -12.441 8.688 1.00 0.00 N ATOM 896 CA ALA A 61 19.830 -13.035 9.261 1.00 0.00 C ATOM 897 C ALA A 61 19.839 -12.897 10.780 1.00 0.00 C ATOM 898 O ALA A 61 20.869 -12.590 11.378 1.00 0.00 O ATOM 899 CB ALA A 61 21.073 -12.392 8.664 1.00 0.00 C ATOM 0 H ALA A 61 18.213 -12.979 7.927 1.00 0.00 H new ATOM 0 HA ALA A 61 19.832 -14.098 9.018 1.00 0.00 H new ATOM 0 HB1 ALA A 61 21.963 -12.845 9.101 1.00 0.00 H new ATOM 0 HB2 ALA A 61 21.080 -12.546 7.585 1.00 0.00 H new ATOM 0 HB3 ALA A 61 21.068 -11.323 8.878 1.00 0.00 H new ATOM 905 N ASN A 62 18.684 -13.126 11.397 1.00 0.00 N ATOM 906 CA ASN A 62 18.560 -13.026 12.847 1.00 0.00 C ATOM 907 C ASN A 62 18.872 -14.363 13.513 1.00 0.00 C ATOM 908 O ASN A 62 18.570 -15.424 12.968 1.00 0.00 O ATOM 909 CB ASN A 62 17.150 -12.571 13.228 1.00 0.00 C ATOM 910 CG ASN A 62 16.840 -12.813 14.693 1.00 0.00 C ATOM 911 OD1 ASN A 62 16.123 -13.751 15.041 1.00 0.00 O ATOM 912 ND2 ASN A 62 17.382 -11.965 15.560 1.00 0.00 N ATOM 0 H ASN A 62 17.822 -13.382 10.916 1.00 0.00 H new ATOM 0 HA ASN A 62 19.281 -12.288 13.199 1.00 0.00 H new ATOM 0 HB2 ASN A 62 17.042 -11.509 13.007 1.00 0.00 H new ATOM 0 HB3 ASN A 62 16.422 -13.100 12.613 1.00 0.00 H new ATOM 0 HD21 ASN A 62 17.210 -12.078 16.559 1.00 0.00 H new ATOM 0 HD22 ASN A 62 17.970 -11.201 15.227 1.00 0.00 H new ATOM 919 N GLU A 63 19.478 -14.302 14.694 1.00 0.00 N ATOM 920 CA GLU A 63 19.831 -15.508 15.434 1.00 0.00 C ATOM 921 C GLU A 63 19.109 -15.553 16.778 1.00 0.00 C ATOM 922 O GLU A 63 18.716 -14.519 17.319 1.00 0.00 O ATOM 923 CB GLU A 63 21.344 -15.573 15.654 1.00 0.00 C ATOM 924 CG GLU A 63 21.815 -16.885 16.259 1.00 0.00 C ATOM 925 CD GLU A 63 21.731 -18.041 15.282 1.00 0.00 C ATOM 926 OE1 GLU A 63 22.493 -18.037 14.292 1.00 0.00 O ATOM 927 OE2 GLU A 63 20.905 -18.950 15.507 1.00 0.00 O ATOM 0 H GLU A 63 19.735 -13.431 15.159 1.00 0.00 H new ATOM 0 HA GLU A 63 19.519 -16.370 14.844 1.00 0.00 H new ATOM 0 HB2 GLU A 63 21.848 -15.421 14.700 1.00 0.00 H new ATOM 0 HB3 GLU A 63 21.643 -14.753 16.307 1.00 0.00 H new ATOM 0 HG2 GLU A 63 22.845 -16.775 16.599 1.00 0.00 H new ATOM 0 HG3 GLU A 63 21.212 -17.113 17.138 1.00 0.00 H new ATOM 934 N SER A 64 18.936 -16.759 17.310 1.00 0.00 N ATOM 935 CA SER A 64 18.257 -16.941 18.587 1.00 0.00 C ATOM 936 C SER A 64 19.099 -16.388 19.733 1.00 0.00 C ATOM 937 O SER A 64 20.140 -16.947 20.079 1.00 0.00 O ATOM 938 CB SER A 64 17.961 -18.423 18.825 1.00 0.00 C ATOM 939 OG SER A 64 17.023 -18.913 17.883 1.00 0.00 O ATOM 0 H SER A 64 19.257 -17.624 16.876 1.00 0.00 H new ATOM 0 HA SER A 64 17.316 -16.392 18.552 1.00 0.00 H new ATOM 0 HB2 SER A 64 18.885 -18.997 18.756 1.00 0.00 H new ATOM 0 HB3 SER A 64 17.574 -18.562 19.834 1.00 0.00 H new ATOM 0 HG SER A 64 16.852 -19.862 18.055 1.00 0.00 H new ATOM 945 N SER A 65 18.639 -15.287 20.319 1.00 0.00 N ATOM 946 CA SER A 65 19.351 -14.655 21.424 1.00 0.00 C ATOM 947 C SER A 65 18.430 -14.465 22.625 1.00 0.00 C ATOM 948 O SER A 65 17.210 -14.570 22.509 1.00 0.00 O ATOM 949 CB SER A 65 19.922 -13.305 20.986 1.00 0.00 C ATOM 950 OG SER A 65 18.917 -12.305 20.978 1.00 0.00 O ATOM 0 H SER A 65 17.777 -14.814 20.047 1.00 0.00 H new ATOM 0 HA SER A 65 20.172 -15.310 21.717 1.00 0.00 H new ATOM 0 HB2 SER A 65 20.727 -13.011 21.660 1.00 0.00 H new ATOM 0 HB3 SER A 65 20.357 -13.396 19.991 1.00 0.00 H new ATOM 0 HG SER A 65 19.307 -11.451 20.696 1.00 0.00 H new ATOM 956 N GLY A 66 19.025 -14.184 23.781 1.00 0.00 N ATOM 957 CA GLY A 66 18.244 -13.984 24.988 1.00 0.00 C ATOM 958 C GLY A 66 17.094 -13.018 24.781 1.00 0.00 C ATOM 959 O GLY A 66 15.924 -13.398 24.808 1.00 0.00 O ATOM 0 H GLY A 66 20.033 -14.091 23.903 1.00 0.00 H new ATOM 0 HA2 GLY A 66 17.852 -14.943 25.327 1.00 0.00 H new ATOM 0 HA3 GLY A 66 18.893 -13.608 25.779 1.00 0.00 H new ATOM 963 N PRO A 67 17.424 -11.735 24.569 1.00 0.00 N ATOM 964 CA PRO A 67 16.424 -10.686 24.354 1.00 0.00 C ATOM 965 C PRO A 67 15.716 -10.827 23.011 1.00 0.00 C ATOM 966 O PRO A 67 16.229 -11.463 22.091 1.00 0.00 O ATOM 967 CB PRO A 67 17.249 -9.397 24.391 1.00 0.00 C ATOM 968 CG PRO A 67 18.623 -9.815 23.994 1.00 0.00 C ATOM 969 CD PRO A 67 18.800 -11.211 24.524 1.00 0.00 C ATOM 0 HA PRO A 67 15.629 -10.721 25.099 1.00 0.00 H new ATOM 0 HB2 PRO A 67 16.848 -8.651 23.705 1.00 0.00 H new ATOM 0 HB3 PRO A 67 17.243 -8.951 25.386 1.00 0.00 H new ATOM 0 HG2 PRO A 67 18.741 -9.791 22.911 1.00 0.00 H new ATOM 0 HG3 PRO A 67 19.372 -9.141 24.411 1.00 0.00 H new ATOM 0 HD2 PRO A 67 19.437 -11.810 23.874 1.00 0.00 H new ATOM 0 HD3 PRO A 67 19.263 -11.211 25.511 1.00 0.00 H new ATOM 977 N SER A 68 14.533 -10.228 22.905 1.00 0.00 N ATOM 978 CA SER A 68 13.753 -10.291 21.675 1.00 0.00 C ATOM 979 C SER A 68 13.773 -11.699 21.089 1.00 0.00 C ATOM 980 O SER A 68 13.974 -11.881 19.888 1.00 0.00 O ATOM 981 CB SER A 68 14.295 -9.292 20.651 1.00 0.00 C ATOM 982 OG SER A 68 13.292 -8.918 19.722 1.00 0.00 O ATOM 0 H SER A 68 14.095 -9.694 23.656 1.00 0.00 H new ATOM 0 HA SER A 68 12.722 -10.032 21.915 1.00 0.00 H new ATOM 0 HB2 SER A 68 14.668 -8.406 21.165 1.00 0.00 H new ATOM 0 HB3 SER A 68 15.140 -9.732 20.121 1.00 0.00 H new ATOM 0 HG SER A 68 13.663 -8.278 19.080 1.00 0.00 H new ATOM 988 N SER A 69 13.565 -12.693 21.946 1.00 0.00 N ATOM 989 CA SER A 69 13.563 -14.086 21.516 1.00 0.00 C ATOM 990 C SER A 69 12.138 -14.582 21.286 1.00 0.00 C ATOM 991 O SER A 69 11.791 -15.020 20.190 1.00 0.00 O ATOM 992 CB SER A 69 14.259 -14.965 22.557 1.00 0.00 C ATOM 993 OG SER A 69 14.783 -16.140 21.964 1.00 0.00 O ATOM 0 H SER A 69 13.396 -12.559 22.943 1.00 0.00 H new ATOM 0 HA SER A 69 14.108 -14.150 20.574 1.00 0.00 H new ATOM 0 HB2 SER A 69 15.064 -14.404 23.032 1.00 0.00 H new ATOM 0 HB3 SER A 69 13.552 -15.234 23.342 1.00 0.00 H new ATOM 0 HG SER A 69 15.761 -16.088 21.945 1.00 0.00 H new ATOM 999 N GLY A 70 11.317 -14.509 22.329 1.00 0.00 N ATOM 1000 CA GLY A 70 9.940 -14.954 22.222 1.00 0.00 C ATOM 1001 C GLY A 70 9.283 -14.499 20.933 1.00 0.00 C ATOM 1002 O GLY A 70 9.180 -13.295 20.706 1.00 0.00 O ATOM 0 H GLY A 70 11.581 -14.150 23.246 1.00 0.00 H new ATOM 0 HA2 GLY A 70 9.907 -16.042 22.279 1.00 0.00 H new ATOM 0 HA3 GLY A 70 9.371 -14.573 23.070 1.00 0.00 H new TER 1006 GLY A 70 HETATM 1007 ZN ZN A 201 -4.683 0.142 6.498 1.00 0.00 ZN HETATM 1008 ZN ZN A 401 6.629 -6.379 0.929 1.00 0.00 ZN