USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 466 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: B 9 CYS SG : rot 127:sc= 2.31 USER MOD Set 1.2: B 12 CYS SG : rot -42:sc= 1.03 USER MOD Set 1.3: B 28 CYS SG : rot 113:sc= -0.0478 USER MOD Set 1.4: B 29 CYS SG : rot -19:sc= -8.17! USER MOD Set 2.1: A 9 CYS SG : rot 132:sc= -1.49! USER MOD Set 2.2: A 12 CYS SG : rot -66:sc= 1.17 USER MOD Set 2.3: A 14 GLN : amide:sc= -1.91 K(o=-1.8,f=-7!) USER MOD Set 2.4: A 28 CYS SG : rot -126:sc= 0.585 USER MOD Set 2.5: A 29 CYS SG : rot 110:sc= -0.178 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 158:sc= -0.638 (180deg=-1.61) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl -178:sc= -6.56! (180deg=-6.61!) USER MOD Single : A 35 LYS NZ :NH3+ -179:sc= 1.02 (180deg=0.914) USER MOD Single : A 36 GLN :FLIP amide:sc= -2.38! C(o=-3.9!,f=-2.4!) USER MOD Single : B 7 TYR OH : rot 180:sc= 0 USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 14 GLN : amide:sc= -5.92! C(o=-5.9!,f=-10!) USER MOD Single : B 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 33 MET CE :methyl 143:sc= -6.29! (180deg=-9.07!) USER MOD Single : B 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 36 GLN :FLIP amide:sc= -1.94 F(o=-2.5!,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 4.006 5.033 -2.437 1.00 0.00 N ATOM 26 CA GLU A 3 4.403 5.558 -3.732 1.00 0.00 C ATOM 27 C GLU A 3 5.842 5.147 -4.053 1.00 0.00 C ATOM 28 O GLU A 3 6.679 5.053 -3.156 1.00 0.00 O ATOM 29 CB GLU A 3 4.244 7.079 -3.779 1.00 0.00 C ATOM 30 CG GLU A 3 4.758 7.644 -5.104 1.00 0.00 C ATOM 31 CD GLU A 3 4.924 9.163 -5.026 1.00 0.00 C ATOM 32 OE1 GLU A 3 4.031 9.859 -4.520 1.00 0.00 O ATOM 33 OE2 GLU A 3 6.029 9.617 -5.513 1.00 0.00 O ATOM 0 HA GLU A 3 3.746 5.133 -4.491 1.00 0.00 H new ATOM 0 HB2 GLU A 3 3.194 7.342 -3.650 1.00 0.00 H new ATOM 0 HB3 GLU A 3 4.790 7.531 -2.951 1.00 0.00 H new ATOM 0 HG2 GLU A 3 5.714 7.183 -5.354 1.00 0.00 H new ATOM 0 HG3 GLU A 3 4.063 7.391 -5.905 1.00 0.00 H new ATOM 40 N GLY A 4 6.085 4.914 -5.334 1.00 0.00 N ATOM 41 CA GLY A 4 7.408 4.515 -5.784 1.00 0.00 C ATOM 42 C GLY A 4 7.537 2.991 -5.824 1.00 0.00 C ATOM 43 O GLY A 4 8.587 2.463 -6.187 1.00 0.00 O ATOM 0 H GLY A 4 5.388 4.994 -6.075 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.598 4.926 -6.776 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.163 4.930 -5.117 1.00 0.00 H new ATOM 47 N ASP A 5 6.455 2.328 -5.445 1.00 0.00 N ATOM 48 CA ASP A 5 6.435 0.875 -5.432 1.00 0.00 C ATOM 49 C ASP A 5 5.791 0.367 -6.724 1.00 0.00 C ATOM 50 O ASP A 5 4.923 1.029 -7.291 1.00 0.00 O ATOM 51 CB ASP A 5 5.613 0.346 -4.255 1.00 0.00 C ATOM 52 CG ASP A 5 6.380 0.218 -2.937 1.00 0.00 C ATOM 53 OD1 ASP A 5 7.222 1.066 -2.603 1.00 0.00 O ATOM 54 OD2 ASP A 5 6.079 -0.817 -2.229 1.00 0.00 O ATOM 0 H ASP A 5 5.586 2.770 -5.145 1.00 0.00 H new ATOM 0 HA ASP A 5 7.463 0.524 -5.341 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.761 1.008 -4.100 1.00 0.00 H new ATOM 0 HB3 ASP A 5 5.212 -0.632 -4.521 1.00 0.00 H new ATOM 59 N VAL A 6 6.241 -0.804 -7.151 1.00 0.00 N ATOM 60 CA VAL A 6 5.719 -1.408 -8.365 1.00 0.00 C ATOM 61 C VAL A 6 5.060 -2.745 -8.022 1.00 0.00 C ATOM 62 O VAL A 6 5.588 -3.515 -7.221 1.00 0.00 O ATOM 63 CB VAL A 6 6.835 -1.541 -9.404 1.00 0.00 C ATOM 64 CG1 VAL A 6 6.473 -2.580 -10.467 1.00 0.00 C ATOM 65 CG2 VAL A 6 7.151 -0.188 -10.046 1.00 0.00 C ATOM 0 H VAL A 6 6.961 -1.350 -6.678 1.00 0.00 H new ATOM 0 HA VAL A 6 4.953 -0.773 -8.809 1.00 0.00 H new ATOM 0 HB VAL A 6 7.732 -1.886 -8.890 1.00 0.00 H new ATOM 0 HG11 VAL A 6 7.283 -2.655 -11.193 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.321 -3.549 -9.992 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.557 -2.277 -10.975 1.00 0.00 H new ATOM 0 HG21 VAL A 6 7.947 -0.311 -10.780 1.00 0.00 H new ATOM 0 HG22 VAL A 6 6.259 0.198 -10.539 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.472 0.514 -9.276 1.00 0.00 H new ATOM 75 N TYR A 7 3.914 -2.980 -8.645 1.00 0.00 N ATOM 76 CA TYR A 7 3.176 -4.211 -8.415 1.00 0.00 C ATOM 77 C TYR A 7 2.945 -4.964 -9.726 1.00 0.00 C ATOM 78 O TYR A 7 2.667 -4.353 -10.757 1.00 0.00 O ATOM 79 CB TYR A 7 1.824 -3.790 -7.837 1.00 0.00 C ATOM 80 CG TYR A 7 1.817 -3.645 -6.314 1.00 0.00 C ATOM 81 CD1 TYR A 7 2.653 -2.733 -5.703 1.00 0.00 C ATOM 82 CD2 TYR A 7 0.973 -4.426 -5.550 1.00 0.00 C ATOM 83 CE1 TYR A 7 2.646 -2.596 -4.270 1.00 0.00 C ATOM 84 CE2 TYR A 7 0.966 -4.289 -4.116 1.00 0.00 C ATOM 85 CZ TYR A 7 1.803 -3.381 -3.547 1.00 0.00 C ATOM 86 OH TYR A 7 1.796 -3.252 -2.193 1.00 0.00 O ATOM 0 H TYR A 7 3.479 -2.339 -9.308 1.00 0.00 H new ATOM 0 HA TYR A 7 3.729 -4.871 -7.747 1.00 0.00 H new ATOM 0 HB2 TYR A 7 1.529 -2.840 -8.284 1.00 0.00 H new ATOM 0 HB3 TYR A 7 1.072 -4.525 -8.125 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.313 -2.122 -6.300 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.318 -5.140 -6.027 1.00 0.00 H new ATOM 0 HE1 TYR A 7 3.296 -1.886 -3.780 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.311 -4.894 -3.507 1.00 0.00 H new ATOM 0 HH TYR A 7 1.144 -3.875 -1.808 1.00 0.00 H new ATOM 96 N LYS A 8 3.068 -6.281 -9.645 1.00 0.00 N ATOM 97 CA LYS A 8 2.876 -7.124 -10.813 1.00 0.00 C ATOM 98 C LYS A 8 1.613 -7.966 -10.626 1.00 0.00 C ATOM 99 O LYS A 8 1.094 -8.076 -9.516 1.00 0.00 O ATOM 100 CB LYS A 8 4.132 -7.953 -11.088 1.00 0.00 C ATOM 101 CG LYS A 8 4.169 -8.426 -12.543 1.00 0.00 C ATOM 102 CD LYS A 8 5.535 -9.021 -12.891 1.00 0.00 C ATOM 103 CE LYS A 8 5.381 -10.365 -13.606 1.00 0.00 C ATOM 104 NZ LYS A 8 6.226 -10.407 -14.820 1.00 0.00 N ATOM 0 H LYS A 8 3.298 -6.785 -8.789 1.00 0.00 H new ATOM 0 HA LYS A 8 2.724 -6.513 -11.703 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.019 -7.358 -10.873 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.157 -8.815 -10.421 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.391 -9.172 -12.707 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.953 -7.589 -13.207 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.086 -8.328 -13.526 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.120 -9.154 -11.981 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.661 -11.176 -12.933 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.337 -10.522 -13.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.109 -11.326 -15.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.941 -9.645 -15.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.223 -10.279 -14.554 1.00 0.00 H new ATOM 117 N CYS A 9 1.154 -8.541 -11.728 1.00 0.00 N ATOM 118 CA CYS A 9 -0.039 -9.370 -11.699 1.00 0.00 C ATOM 119 C CYS A 9 0.365 -10.777 -11.254 1.00 0.00 C ATOM 120 O CYS A 9 -0.433 -11.495 -10.653 1.00 0.00 O ATOM 121 CB CYS A 9 -0.752 -9.382 -13.053 1.00 0.00 C ATOM 122 SG CYS A 9 -2.176 -10.529 -13.160 1.00 0.00 S ATOM 0 H CYS A 9 1.587 -8.449 -12.647 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.755 -8.957 -10.989 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.099 -8.373 -13.274 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.030 -9.648 -13.826 1.00 0.00 H new ATOM 0 HG CYS A 9 -3.196 -9.908 -13.675 1.00 0.00 H new ATOM 127 N GLU A 10 1.604 -11.129 -11.566 1.00 0.00 N ATOM 128 CA GLU A 10 2.123 -12.437 -11.206 1.00 0.00 C ATOM 129 C GLU A 10 1.437 -13.527 -12.032 1.00 0.00 C ATOM 130 O GLU A 10 1.578 -14.714 -11.741 1.00 0.00 O ATOM 131 CB GLU A 10 1.957 -12.699 -9.707 1.00 0.00 C ATOM 132 CG GLU A 10 3.232 -12.337 -8.943 1.00 0.00 C ATOM 133 CD GLU A 10 4.061 -13.586 -8.636 1.00 0.00 C ATOM 134 OE1 GLU A 10 3.735 -14.332 -7.701 1.00 0.00 O ATOM 135 OE2 GLU A 10 5.076 -13.770 -9.410 1.00 0.00 O ATOM 0 H GLU A 10 2.263 -10.531 -12.064 1.00 0.00 H new ATOM 0 HA GLU A 10 3.190 -12.457 -11.430 1.00 0.00 H new ATOM 0 HB2 GLU A 10 1.120 -12.116 -9.323 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.716 -13.749 -9.542 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.826 -11.637 -9.531 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.972 -11.831 -8.013 1.00 0.00 H new ATOM 142 N LEU A 11 0.708 -13.085 -13.047 1.00 0.00 N ATOM 143 CA LEU A 11 0.000 -14.008 -13.918 1.00 0.00 C ATOM 144 C LEU A 11 0.244 -13.615 -15.376 1.00 0.00 C ATOM 145 O LEU A 11 1.160 -14.129 -16.016 1.00 0.00 O ATOM 146 CB LEU A 11 -1.481 -14.073 -13.537 1.00 0.00 C ATOM 147 CG LEU A 11 -1.820 -14.915 -12.306 1.00 0.00 C ATOM 148 CD1 LEU A 11 -3.310 -14.821 -11.971 1.00 0.00 C ATOM 149 CD2 LEU A 11 -1.364 -16.364 -12.489 1.00 0.00 C ATOM 0 H LEU A 11 0.593 -12.100 -13.285 1.00 0.00 H new ATOM 0 HA LEU A 11 0.383 -15.021 -13.793 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.837 -13.057 -13.367 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.038 -14.468 -14.387 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.272 -14.511 -11.455 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.524 -15.429 -11.092 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.572 -13.783 -11.767 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.896 -15.184 -12.815 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.617 -16.940 -11.599 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.864 -16.796 -13.356 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.285 -16.389 -12.643 1.00 0.00 H new ATOM 161 N CYS A 12 -0.593 -12.708 -15.859 1.00 0.00 N ATOM 162 CA CYS A 12 -0.479 -12.240 -17.230 1.00 0.00 C ATOM 163 C CYS A 12 0.933 -11.687 -17.434 1.00 0.00 C ATOM 164 O CYS A 12 1.532 -11.882 -18.490 1.00 0.00 O ATOM 165 CB CYS A 12 -1.552 -11.202 -17.564 1.00 0.00 C ATOM 166 SG CYS A 12 -1.519 -9.700 -16.519 1.00 0.00 S ATOM 0 H CYS A 12 -1.353 -12.285 -15.326 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.645 -13.071 -17.915 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.438 -10.905 -18.606 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.532 -11.670 -17.472 1.00 0.00 H new ATOM 0 HG CYS A 12 -1.827 -10.015 -15.296 1.00 0.00 H new ATOM 171 N GLY A 13 1.422 -11.009 -16.407 1.00 0.00 N ATOM 172 CA GLY A 13 2.753 -10.427 -16.460 1.00 0.00 C ATOM 173 C GLY A 13 2.680 -8.904 -16.590 1.00 0.00 C ATOM 174 O GLY A 13 3.535 -8.291 -17.226 1.00 0.00 O ATOM 0 H GLY A 13 0.921 -10.849 -15.533 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.306 -10.693 -15.559 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.302 -10.842 -17.305 1.00 0.00 H new ATOM 178 N GLN A 14 1.651 -8.339 -15.976 1.00 0.00 N ATOM 179 CA GLN A 14 1.455 -6.899 -16.015 1.00 0.00 C ATOM 180 C GLN A 14 2.159 -6.236 -14.830 1.00 0.00 C ATOM 181 O GLN A 14 2.015 -6.678 -13.691 1.00 0.00 O ATOM 182 CB GLN A 14 -0.034 -6.549 -16.035 1.00 0.00 C ATOM 183 CG GLN A 14 -0.239 -5.036 -16.136 1.00 0.00 C ATOM 184 CD GLN A 14 -1.400 -4.702 -17.076 1.00 0.00 C ATOM 185 OE1 GLN A 14 -1.220 -4.190 -18.169 1.00 0.00 O ATOM 186 NE2 GLN A 14 -2.597 -5.020 -16.592 1.00 0.00 N ATOM 0 H GLN A 14 0.944 -8.852 -15.449 1.00 0.00 H new ATOM 0 HA GLN A 14 1.896 -6.516 -16.935 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.516 -7.042 -16.879 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.512 -6.925 -15.130 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.438 -4.625 -15.146 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.675 -4.565 -16.499 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.677 -5.447 -15.669 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.435 -4.837 -17.144 1.00 0.00 H new ATOM 195 N VAL A 15 2.906 -5.186 -15.139 1.00 0.00 N ATOM 196 CA VAL A 15 3.633 -4.457 -14.113 1.00 0.00 C ATOM 197 C VAL A 15 3.196 -2.990 -14.129 1.00 0.00 C ATOM 198 O VAL A 15 3.139 -2.367 -15.188 1.00 0.00 O ATOM 199 CB VAL A 15 5.139 -4.634 -14.313 1.00 0.00 C ATOM 200 CG1 VAL A 15 5.928 -3.815 -13.290 1.00 0.00 C ATOM 201 CG2 VAL A 15 5.530 -6.111 -14.252 1.00 0.00 C ATOM 0 H VAL A 15 3.024 -4.823 -16.085 1.00 0.00 H new ATOM 0 HA VAL A 15 3.401 -4.855 -13.125 1.00 0.00 H new ATOM 0 HB VAL A 15 5.391 -4.262 -15.306 1.00 0.00 H new ATOM 0 HG11 VAL A 15 6.996 -3.959 -13.454 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.683 -2.759 -13.402 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.669 -4.143 -12.283 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.606 -6.209 -14.397 1.00 0.00 H new ATOM 0 HG22 VAL A 15 5.256 -6.520 -13.279 1.00 0.00 H new ATOM 0 HG23 VAL A 15 5.007 -6.659 -15.036 1.00 0.00 H new ATOM 211 N VAL A 16 2.898 -2.482 -12.942 1.00 0.00 N ATOM 212 CA VAL A 16 2.468 -1.101 -12.807 1.00 0.00 C ATOM 213 C VAL A 16 3.122 -0.487 -11.567 1.00 0.00 C ATOM 214 O VAL A 16 3.632 -1.206 -10.710 1.00 0.00 O ATOM 215 CB VAL A 16 0.940 -1.029 -12.774 1.00 0.00 C ATOM 216 CG1 VAL A 16 0.346 -1.347 -14.148 1.00 0.00 C ATOM 217 CG2 VAL A 16 0.370 -1.961 -11.702 1.00 0.00 C ATOM 0 H VAL A 16 2.946 -3.002 -12.066 1.00 0.00 H new ATOM 0 HA VAL A 16 2.789 -0.515 -13.668 1.00 0.00 H new ATOM 0 HB VAL A 16 0.659 -0.008 -12.515 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.741 -1.289 -14.097 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.714 -0.627 -14.879 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.642 -2.352 -14.448 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.718 -1.891 -11.700 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.667 -2.988 -11.917 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.755 -1.670 -10.725 1.00 0.00 H new ATOM 227 N LYS A 17 3.085 0.836 -11.512 1.00 0.00 N ATOM 228 CA LYS A 17 3.667 1.555 -10.391 1.00 0.00 C ATOM 229 C LYS A 17 2.564 2.304 -9.642 1.00 0.00 C ATOM 230 O LYS A 17 1.562 2.698 -10.237 1.00 0.00 O ATOM 231 CB LYS A 17 4.808 2.456 -10.868 1.00 0.00 C ATOM 232 CG LYS A 17 5.464 3.180 -9.690 1.00 0.00 C ATOM 233 CD LYS A 17 5.986 4.555 -10.113 1.00 0.00 C ATOM 234 CE LYS A 17 4.838 5.553 -10.268 1.00 0.00 C ATOM 235 NZ LYS A 17 4.719 5.993 -11.677 1.00 0.00 N ATOM 0 H LYS A 17 2.661 1.429 -12.225 1.00 0.00 H new ATOM 0 HA LYS A 17 4.116 0.858 -9.683 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.553 1.858 -11.393 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.426 3.186 -11.581 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.742 3.294 -8.881 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.286 2.579 -9.301 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.695 4.923 -9.371 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.527 4.468 -11.055 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.904 5.095 -9.944 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.009 6.416 -9.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.758 6.352 -11.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.409 6.748 -11.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.906 5.189 -12.309 1.00 0.00 H new ATOM 248 N VAL A 18 2.785 2.478 -8.347 1.00 0.00 N ATOM 249 CA VAL A 18 1.822 3.173 -7.511 1.00 0.00 C ATOM 250 C VAL A 18 2.213 4.649 -7.407 1.00 0.00 C ATOM 251 O VAL A 18 2.908 5.046 -6.473 1.00 0.00 O ATOM 252 CB VAL A 18 1.719 2.485 -6.148 1.00 0.00 C ATOM 253 CG1 VAL A 18 0.857 3.302 -5.184 1.00 0.00 C ATOM 254 CG2 VAL A 18 1.180 1.060 -6.293 1.00 0.00 C ATOM 0 H VAL A 18 3.617 2.150 -7.857 1.00 0.00 H new ATOM 0 HA VAL A 18 0.829 3.131 -7.958 1.00 0.00 H new ATOM 0 HB VAL A 18 2.723 2.423 -5.728 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.801 2.790 -4.223 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.301 4.288 -5.045 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.146 3.411 -5.596 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.117 0.593 -5.310 1.00 0.00 H new ATOM 0 HG22 VAL A 18 0.189 1.090 -6.745 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.850 0.480 -6.927 1.00 0.00 H new ATOM 264 N LEU A 19 1.750 5.421 -8.379 1.00 0.00 N ATOM 265 CA LEU A 19 2.043 6.844 -8.409 1.00 0.00 C ATOM 266 C LEU A 19 1.385 7.521 -7.205 1.00 0.00 C ATOM 267 O LEU A 19 2.002 8.354 -6.543 1.00 0.00 O ATOM 268 CB LEU A 19 1.632 7.447 -9.753 1.00 0.00 C ATOM 269 CG LEU A 19 2.156 8.855 -10.044 1.00 0.00 C ATOM 270 CD1 LEU A 19 1.585 9.868 -9.050 1.00 0.00 C ATOM 271 CD2 LEU A 19 3.685 8.877 -10.070 1.00 0.00 C ATOM 0 H LEU A 19 1.174 5.088 -9.152 1.00 0.00 H new ATOM 0 HA LEU A 19 3.116 7.014 -8.324 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.973 6.782 -10.547 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.543 7.469 -9.802 1.00 0.00 H new ATOM 0 HG LEU A 19 1.813 9.149 -11.036 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.973 10.861 -9.279 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.498 9.877 -9.124 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.877 9.589 -8.038 1.00 0.00 H new ATOM 0 HD21 LEU A 19 4.031 9.889 -10.279 1.00 0.00 H new ATOM 0 HD22 LEU A 19 4.070 8.554 -9.103 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.045 8.203 -10.847 1.00 0.00 H new ATOM 283 N GLU A 20 0.141 7.138 -6.957 1.00 0.00 N ATOM 284 CA GLU A 20 -0.607 7.697 -5.844 1.00 0.00 C ATOM 285 C GLU A 20 -1.492 6.625 -5.207 1.00 0.00 C ATOM 286 O GLU A 20 -2.522 6.251 -5.767 1.00 0.00 O ATOM 287 CB GLU A 20 -1.440 8.900 -6.293 1.00 0.00 C ATOM 288 CG GLU A 20 -0.753 10.214 -5.916 1.00 0.00 C ATOM 289 CD GLU A 20 -1.148 11.335 -6.879 1.00 0.00 C ATOM 290 OE1 GLU A 20 -2.319 11.742 -6.910 1.00 0.00 O ATOM 291 OE2 GLU A 20 -0.188 11.788 -7.612 1.00 0.00 O ATOM 0 H GLU A 20 -0.368 6.447 -7.508 1.00 0.00 H new ATOM 0 HA GLU A 20 0.102 8.047 -5.094 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.590 8.861 -7.372 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.427 8.856 -5.832 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.025 10.492 -4.898 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.329 10.081 -5.932 1.00 0.00 H new ATOM 298 N GLU A 21 -1.059 6.159 -4.045 1.00 0.00 N ATOM 299 CA GLU A 21 -1.799 5.136 -3.325 1.00 0.00 C ATOM 300 C GLU A 21 -3.181 5.661 -2.929 1.00 0.00 C ATOM 301 O GLU A 21 -3.335 6.842 -2.620 1.00 0.00 O ATOM 302 CB GLU A 21 -1.022 4.658 -2.097 1.00 0.00 C ATOM 303 CG GLU A 21 -0.880 5.780 -1.067 1.00 0.00 C ATOM 304 CD GLU A 21 -0.195 5.274 0.204 1.00 0.00 C ATOM 305 OE1 GLU A 21 -0.145 4.058 0.439 1.00 0.00 O ATOM 306 OE2 GLU A 21 0.297 6.195 0.962 1.00 0.00 O ATOM 0 H GLU A 21 -0.204 6.471 -3.584 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.932 4.279 -3.985 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -1.535 3.808 -1.646 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.034 4.310 -2.400 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.302 6.600 -1.494 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.864 6.179 -0.820 1.00 0.00 H new ATOM 313 N GLY A 22 -4.150 4.758 -2.951 1.00 0.00 N ATOM 314 CA GLY A 22 -5.514 5.116 -2.598 1.00 0.00 C ATOM 315 C GLY A 22 -6.149 4.044 -1.709 1.00 0.00 C ATOM 316 O GLY A 22 -5.461 3.145 -1.228 1.00 0.00 O ATOM 0 H GLY A 22 -4.018 3.780 -3.208 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.520 6.074 -2.079 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.107 5.241 -3.504 1.00 0.00 H new ATOM 320 N GLY A 23 -7.453 4.176 -1.519 1.00 0.00 N ATOM 321 CA GLY A 23 -8.189 3.230 -0.697 1.00 0.00 C ATOM 322 C GLY A 23 -8.785 2.109 -1.550 1.00 0.00 C ATOM 323 O GLY A 23 -9.949 1.748 -1.382 1.00 0.00 O ATOM 0 H GLY A 23 -8.019 4.924 -1.920 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.526 2.805 0.056 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.986 3.749 -0.164 1.00 0.00 H new ATOM 327 N GLY A 24 -7.961 1.590 -2.448 1.00 0.00 N ATOM 328 CA GLY A 24 -8.392 0.518 -3.329 1.00 0.00 C ATOM 329 C GLY A 24 -7.284 -0.522 -3.510 1.00 0.00 C ATOM 330 O GLY A 24 -6.134 -0.279 -3.148 1.00 0.00 O ATOM 0 H GLY A 24 -6.996 1.892 -2.585 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -9.281 0.040 -2.918 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.671 0.930 -4.299 1.00 0.00 H new ATOM 334 N THR A 25 -7.670 -1.659 -4.070 1.00 0.00 N ATOM 335 CA THR A 25 -6.724 -2.737 -4.303 1.00 0.00 C ATOM 336 C THR A 25 -6.554 -2.982 -5.804 1.00 0.00 C ATOM 337 O THR A 25 -7.527 -2.955 -6.555 1.00 0.00 O ATOM 338 CB THR A 25 -7.213 -3.969 -3.538 1.00 0.00 C ATOM 339 OG1 THR A 25 -6.988 -3.640 -2.170 1.00 0.00 O ATOM 340 CG2 THR A 25 -6.329 -5.195 -3.776 1.00 0.00 C ATOM 0 H THR A 25 -8.625 -1.857 -4.369 1.00 0.00 H new ATOM 0 HA THR A 25 -5.732 -2.479 -3.933 1.00 0.00 H new ATOM 0 HB THR A 25 -8.237 -4.197 -3.834 1.00 0.00 H new ATOM 0 HG1 THR A 25 -7.279 -4.384 -1.602 1.00 0.00 H new ATOM 0 HG21 THR A 25 -6.720 -6.041 -3.210 1.00 0.00 H new ATOM 0 HG22 THR A 25 -6.324 -5.440 -4.838 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.312 -4.979 -3.449 1.00 0.00 H new ATOM 348 N LEU A 26 -5.310 -3.215 -6.195 1.00 0.00 N ATOM 349 CA LEU A 26 -5.000 -3.465 -7.593 1.00 0.00 C ATOM 350 C LEU A 26 -5.289 -4.931 -7.921 1.00 0.00 C ATOM 351 O LEU A 26 -4.603 -5.827 -7.432 1.00 0.00 O ATOM 352 CB LEU A 26 -3.565 -3.035 -7.908 1.00 0.00 C ATOM 353 CG LEU A 26 -3.103 -1.722 -7.272 1.00 0.00 C ATOM 354 CD1 LEU A 26 -1.581 -1.584 -7.345 1.00 0.00 C ATOM 355 CD2 LEU A 26 -3.818 -0.526 -7.904 1.00 0.00 C ATOM 0 H LEU A 26 -4.505 -3.236 -5.569 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.638 -2.862 -8.239 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.890 -3.828 -7.587 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.462 -2.948 -8.990 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.375 -1.739 -6.217 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.279 -0.643 -6.886 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.115 -2.413 -6.813 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.264 -1.598 -8.388 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -3.472 0.395 -7.434 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.599 -0.494 -8.971 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -4.893 -0.626 -7.757 1.00 0.00 H new ATOM 367 N VAL A 27 -6.305 -5.129 -8.748 1.00 0.00 N ATOM 368 CA VAL A 27 -6.693 -6.471 -9.148 1.00 0.00 C ATOM 369 C VAL A 27 -6.385 -6.665 -10.634 1.00 0.00 C ATOM 370 O VAL A 27 -6.490 -5.726 -11.421 1.00 0.00 O ATOM 371 CB VAL A 27 -8.165 -6.714 -8.805 1.00 0.00 C ATOM 372 CG1 VAL A 27 -8.729 -7.886 -9.611 1.00 0.00 C ATOM 373 CG2 VAL A 27 -8.348 -6.941 -7.304 1.00 0.00 C ATOM 0 H VAL A 27 -6.871 -4.383 -9.152 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.118 -7.215 -8.597 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.725 -5.820 -9.078 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.776 -8.038 -9.349 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.650 -7.667 -10.676 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -8.163 -8.790 -9.384 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.403 -7.111 -7.088 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.769 -7.811 -6.994 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.003 -6.063 -6.758 1.00 0.00 H new ATOM 383 N CYS A 28 -6.012 -7.890 -10.972 1.00 0.00 N ATOM 384 CA CYS A 28 -5.687 -8.220 -12.350 1.00 0.00 C ATOM 385 C CYS A 28 -5.901 -9.722 -12.548 1.00 0.00 C ATOM 386 O CYS A 28 -5.419 -10.531 -11.756 1.00 0.00 O ATOM 387 CB CYS A 28 -4.264 -7.793 -12.714 1.00 0.00 C ATOM 388 SG CYS A 28 -3.921 -7.717 -14.510 1.00 0.00 S ATOM 0 H CYS A 28 -5.927 -8.666 -10.316 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.344 -7.669 -13.023 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.072 -6.812 -12.280 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.562 -8.488 -12.253 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.877 -8.441 -14.783 1.00 0.00 H new ATOM 393 N CYS A 29 -6.624 -10.050 -13.608 1.00 0.00 N ATOM 394 CA CYS A 29 -6.908 -11.440 -13.920 1.00 0.00 C ATOM 395 C CYS A 29 -7.554 -12.086 -12.693 1.00 0.00 C ATOM 396 O CYS A 29 -7.098 -13.126 -12.221 1.00 0.00 O ATOM 397 CB CYS A 29 -5.648 -12.189 -14.362 1.00 0.00 C ATOM 398 SG CYS A 29 -4.771 -11.444 -15.784 1.00 0.00 S ATOM 0 H CYS A 29 -7.022 -9.376 -14.262 1.00 0.00 H new ATOM 0 HA CYS A 29 -7.598 -11.492 -14.762 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.961 -12.245 -13.518 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -5.922 -13.213 -14.618 1.00 0.00 H new ATOM 0 HG CYS A 29 -3.644 -10.936 -15.381 1.00 0.00 H new ATOM 403 N GLY A 30 -8.607 -11.441 -12.211 1.00 0.00 N ATOM 404 CA GLY A 30 -9.321 -11.940 -11.048 1.00 0.00 C ATOM 405 C GLY A 30 -8.349 -12.325 -9.931 1.00 0.00 C ATOM 406 O GLY A 30 -8.618 -13.243 -9.158 1.00 0.00 O ATOM 0 H GLY A 30 -8.982 -10.578 -12.605 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -10.012 -11.178 -10.687 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -9.920 -12.807 -11.329 1.00 0.00 H new ATOM 410 N GLU A 31 -7.239 -11.603 -9.881 1.00 0.00 N ATOM 411 CA GLU A 31 -6.226 -11.857 -8.872 1.00 0.00 C ATOM 412 C GLU A 31 -5.779 -10.544 -8.225 1.00 0.00 C ATOM 413 O GLU A 31 -5.924 -9.476 -8.817 1.00 0.00 O ATOM 414 CB GLU A 31 -5.033 -12.607 -9.469 1.00 0.00 C ATOM 415 CG GLU A 31 -3.872 -12.671 -8.475 1.00 0.00 C ATOM 416 CD GLU A 31 -2.658 -13.368 -9.093 1.00 0.00 C ATOM 417 OE1 GLU A 31 -2.220 -12.992 -10.191 1.00 0.00 O ATOM 418 OE2 GLU A 31 -2.167 -14.332 -8.391 1.00 0.00 O ATOM 0 H GLU A 31 -7.019 -10.842 -10.524 1.00 0.00 H new ATOM 0 HA GLU A 31 -6.662 -12.490 -8.099 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.335 -13.617 -9.746 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -4.707 -12.110 -10.383 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -3.598 -11.663 -8.165 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -4.185 -13.206 -7.578 1.00 0.00 H new ATOM 425 N ASP A 32 -5.246 -10.668 -7.018 1.00 0.00 N ATOM 426 CA ASP A 32 -4.778 -9.504 -6.285 1.00 0.00 C ATOM 427 C ASP A 32 -3.302 -9.263 -6.608 1.00 0.00 C ATOM 428 O ASP A 32 -2.428 -9.954 -6.087 1.00 0.00 O ATOM 429 CB ASP A 32 -4.902 -9.718 -4.775 1.00 0.00 C ATOM 430 CG ASP A 32 -5.521 -8.550 -4.005 1.00 0.00 C ATOM 431 OD1 ASP A 32 -6.748 -8.373 -3.991 1.00 0.00 O ATOM 432 OD2 ASP A 32 -4.676 -7.792 -3.393 1.00 0.00 O ATOM 0 H ASP A 32 -5.128 -11.556 -6.530 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.389 -8.651 -6.580 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -5.503 -10.610 -4.598 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -3.910 -9.916 -4.369 1.00 0.00 H new ATOM 437 N MET A 33 -3.070 -8.280 -7.466 1.00 0.00 N ATOM 438 CA MET A 33 -1.715 -7.939 -7.865 1.00 0.00 C ATOM 439 C MET A 33 -0.739 -8.122 -6.701 1.00 0.00 C ATOM 440 O MET A 33 -1.075 -7.836 -5.553 1.00 0.00 O ATOM 441 CB MET A 33 -1.674 -6.487 -8.343 1.00 0.00 C ATOM 442 CG MET A 33 -1.702 -6.411 -9.871 1.00 0.00 C ATOM 443 SD MET A 33 -2.382 -4.846 -10.393 1.00 0.00 S ATOM 444 CE MET A 33 -1.089 -3.746 -9.840 1.00 0.00 C ATOM 0 H MET A 33 -3.798 -7.709 -7.896 1.00 0.00 H new ATOM 0 HA MET A 33 -1.415 -8.605 -8.674 1.00 0.00 H new ATOM 0 HB2 MET A 33 -2.524 -5.941 -7.933 1.00 0.00 H new ATOM 0 HB3 MET A 33 -0.773 -6.002 -7.968 1.00 0.00 H new ATOM 0 HG2 MET A 33 -0.694 -6.529 -10.268 1.00 0.00 H new ATOM 0 HG3 MET A 33 -2.300 -7.229 -10.273 1.00 0.00 H new ATOM 0 HE1 MET A 33 -1.371 -2.716 -10.057 1.00 0.00 H new ATOM 0 HE2 MET A 33 -0.945 -3.865 -8.766 1.00 0.00 H new ATOM 0 HE3 MET A 33 -0.161 -3.985 -10.359 1.00 0.00 H new ATOM 454 N VAL A 34 0.451 -8.598 -7.038 1.00 0.00 N ATOM 455 CA VAL A 34 1.479 -8.822 -6.036 1.00 0.00 C ATOM 456 C VAL A 34 2.427 -7.621 -6.006 1.00 0.00 C ATOM 457 O VAL A 34 2.467 -6.834 -6.951 1.00 0.00 O ATOM 458 CB VAL A 34 2.197 -10.144 -6.310 1.00 0.00 C ATOM 459 CG1 VAL A 34 3.117 -10.520 -5.147 1.00 0.00 C ATOM 460 CG2 VAL A 34 1.195 -11.263 -6.600 1.00 0.00 C ATOM 0 H VAL A 34 0.726 -8.835 -7.991 1.00 0.00 H new ATOM 0 HA VAL A 34 1.034 -8.909 -5.045 1.00 0.00 H new ATOM 0 HB VAL A 34 2.816 -10.011 -7.197 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.615 -11.464 -5.368 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.865 -9.739 -5.007 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.528 -10.625 -4.236 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.732 -12.192 -6.791 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.538 -11.394 -5.741 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.600 -11.001 -7.475 1.00 0.00 H new ATOM 470 N LYS A 35 3.166 -7.519 -4.912 1.00 0.00 N ATOM 471 CA LYS A 35 4.111 -6.427 -4.747 1.00 0.00 C ATOM 472 C LYS A 35 5.525 -6.933 -5.042 1.00 0.00 C ATOM 473 O LYS A 35 5.928 -7.984 -4.546 1.00 0.00 O ATOM 474 CB LYS A 35 3.962 -5.794 -3.362 1.00 0.00 C ATOM 475 CG LYS A 35 4.950 -4.641 -3.177 1.00 0.00 C ATOM 476 CD LYS A 35 6.168 -5.087 -2.366 1.00 0.00 C ATOM 477 CE LYS A 35 7.178 -3.947 -2.219 1.00 0.00 C ATOM 478 NZ LYS A 35 8.520 -4.482 -1.900 1.00 0.00 N ATOM 0 H LYS A 35 3.130 -8.174 -4.131 1.00 0.00 H new ATOM 0 HA LYS A 35 3.901 -5.631 -5.461 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.943 -5.429 -3.233 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.130 -6.548 -2.593 1.00 0.00 H new ATOM 0 HG2 LYS A 35 5.272 -4.274 -4.151 1.00 0.00 H new ATOM 0 HG3 LYS A 35 4.456 -3.812 -2.671 1.00 0.00 H new ATOM 0 HD2 LYS A 35 5.849 -5.424 -1.380 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.643 -5.937 -2.855 1.00 0.00 H new ATOM 0 HE2 LYS A 35 7.220 -3.369 -3.142 1.00 0.00 H new ATOM 0 HE3 LYS A 35 6.855 -3.266 -1.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 9.190 -3.694 -1.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.475 -5.028 -1.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 8.840 -5.100 -2.673 1.00 0.00 H new ATOM 491 N GLN A 36 6.239 -6.161 -5.848 1.00 0.00 N ATOM 492 CA GLN A 36 7.598 -6.518 -6.215 1.00 0.00 C ATOM 493 C GLN A 36 8.551 -6.251 -5.048 1.00 0.00 C ATOM 494 O GLN A 36 8.279 -5.400 -4.202 1.00 0.00 O ATOM 495 CB GLN A 36 8.044 -5.763 -7.470 1.00 0.00 C ATOM 496 CG GLN A 36 6.934 -5.749 -8.523 1.00 0.00 C ATOM 497 CD GLN A 36 6.841 -7.098 -9.240 1.00 0.00 C ATOM 498 OE1 GLN A 36 5.841 -7.866 -8.819 1.00 0.00 O flip ATOM 499 NE2 GLN A 36 7.626 -7.419 -10.117 1.00 0.00 N flip ATOM 0 H GLN A 36 5.902 -5.290 -6.257 1.00 0.00 H new ATOM 0 HA GLN A 36 7.623 -7.584 -6.443 1.00 0.00 H new ATOM 0 HB2 GLN A 36 8.314 -4.740 -7.207 1.00 0.00 H new ATOM 0 HB3 GLN A 36 8.937 -6.232 -7.883 1.00 0.00 H new ATOM 0 HG2 GLN A 36 5.980 -5.519 -8.048 1.00 0.00 H new ATOM 0 HG3 GLN A 36 7.127 -4.960 -9.249 1.00 0.00 H new ATOM 0 HE21 GLN A 36 8.372 -6.780 -10.392 1.00 0.00 H new ATOM 0 HE22 GLN A 36 7.536 -8.326 -10.575 1.00 0.00 H new ATOM 548 N GLY B 4 4.047 2.740 -20.772 1.00 0.00 N ATOM 549 CA GLY B 4 4.333 4.115 -20.398 1.00 0.00 C ATOM 550 C GLY B 4 3.041 4.912 -20.208 1.00 0.00 C ATOM 551 O GLY B 4 3.065 6.142 -20.176 1.00 0.00 O ATOM 0 HA2 GLY B 4 4.913 4.131 -19.476 1.00 0.00 H new ATOM 0 HA3 GLY B 4 4.945 4.585 -21.168 1.00 0.00 H new ATOM 555 N ASP B 5 1.943 4.180 -20.088 1.00 0.00 N ATOM 556 CA ASP B 5 0.644 4.803 -19.902 1.00 0.00 C ATOM 557 C ASP B 5 0.325 4.872 -18.408 1.00 0.00 C ATOM 558 O ASP B 5 0.696 3.979 -17.648 1.00 0.00 O ATOM 559 CB ASP B 5 -0.459 3.990 -20.584 1.00 0.00 C ATOM 560 CG ASP B 5 -0.565 4.187 -22.097 1.00 0.00 C ATOM 561 OD1 ASP B 5 0.328 4.769 -22.730 1.00 0.00 O ATOM 562 OD2 ASP B 5 -1.634 3.706 -22.636 1.00 0.00 O ATOM 0 H ASP B 5 1.927 3.161 -20.116 1.00 0.00 H new ATOM 0 HA ASP B 5 0.682 5.800 -20.341 1.00 0.00 H new ATOM 0 HB2 ASP B 5 -0.288 2.933 -20.381 1.00 0.00 H new ATOM 0 HB3 ASP B 5 -1.415 4.251 -20.131 1.00 0.00 H new ATOM 567 N VAL B 6 -0.359 5.943 -18.030 1.00 0.00 N ATOM 568 CA VAL B 6 -0.731 6.140 -16.640 1.00 0.00 C ATOM 569 C VAL B 6 -2.245 5.971 -16.493 1.00 0.00 C ATOM 570 O VAL B 6 -3.009 6.415 -17.348 1.00 0.00 O ATOM 571 CB VAL B 6 -0.233 7.503 -16.153 1.00 0.00 C ATOM 572 CG1 VAL B 6 -1.038 7.981 -14.943 1.00 0.00 C ATOM 573 CG2 VAL B 6 1.263 7.456 -15.833 1.00 0.00 C ATOM 0 H VAL B 6 -0.665 6.683 -18.663 1.00 0.00 H new ATOM 0 HA VAL B 6 -0.256 5.390 -16.008 1.00 0.00 H new ATOM 0 HB VAL B 6 -0.382 8.222 -16.958 1.00 0.00 H new ATOM 0 HG11 VAL B 6 -0.664 8.951 -14.617 1.00 0.00 H new ATOM 0 HG12 VAL B 6 -2.089 8.071 -15.218 1.00 0.00 H new ATOM 0 HG13 VAL B 6 -0.936 7.261 -14.131 1.00 0.00 H new ATOM 0 HG21 VAL B 6 1.592 8.436 -15.489 1.00 0.00 H new ATOM 0 HG22 VAL B 6 1.445 6.718 -15.052 1.00 0.00 H new ATOM 0 HG23 VAL B 6 1.818 7.180 -16.730 1.00 0.00 H new ATOM 583 N TYR B 7 -2.633 5.326 -15.402 1.00 0.00 N ATOM 584 CA TYR B 7 -4.041 5.092 -15.133 1.00 0.00 C ATOM 585 C TYR B 7 -4.426 5.604 -13.743 1.00 0.00 C ATOM 586 O TYR B 7 -3.703 5.381 -12.773 1.00 0.00 O ATOM 587 CB TYR B 7 -4.232 3.575 -15.174 1.00 0.00 C ATOM 588 CG TYR B 7 -4.610 3.033 -16.554 1.00 0.00 C ATOM 589 CD1 TYR B 7 -3.768 3.235 -17.629 1.00 0.00 C ATOM 590 CD2 TYR B 7 -5.793 2.342 -16.724 1.00 0.00 C ATOM 591 CE1 TYR B 7 -4.124 2.725 -18.928 1.00 0.00 C ATOM 592 CE2 TYR B 7 -6.148 1.832 -18.023 1.00 0.00 C ATOM 593 CZ TYR B 7 -5.296 2.049 -19.061 1.00 0.00 C ATOM 594 OH TYR B 7 -5.632 1.567 -20.288 1.00 0.00 O ATOM 0 H TYR B 7 -1.997 4.959 -14.695 1.00 0.00 H new ATOM 0 HA TYR B 7 -4.662 5.612 -15.862 1.00 0.00 H new ATOM 0 HB2 TYR B 7 -3.311 3.094 -14.846 1.00 0.00 H new ATOM 0 HB3 TYR B 7 -5.008 3.297 -14.461 1.00 0.00 H new ATOM 0 HD1 TYR B 7 -2.842 3.775 -17.496 1.00 0.00 H new ATOM 0 HD2 TYR B 7 -6.452 2.184 -15.883 1.00 0.00 H new ATOM 0 HE1 TYR B 7 -3.474 2.876 -19.777 1.00 0.00 H new ATOM 0 HE2 TYR B 7 -7.070 1.289 -18.170 1.00 0.00 H new ATOM 0 HH TYR B 7 -6.495 1.105 -20.233 1.00 0.00 H new ATOM 604 N LYS B 8 -5.563 6.282 -13.691 1.00 0.00 N ATOM 605 CA LYS B 8 -6.053 6.828 -12.437 1.00 0.00 C ATOM 606 C LYS B 8 -7.530 6.468 -12.271 1.00 0.00 C ATOM 607 O LYS B 8 -8.247 6.302 -13.256 1.00 0.00 O ATOM 608 CB LYS B 8 -5.774 8.331 -12.362 1.00 0.00 C ATOM 609 CG LYS B 8 -6.663 9.001 -11.312 1.00 0.00 C ATOM 610 CD LYS B 8 -6.280 10.471 -11.127 1.00 0.00 C ATOM 611 CE LYS B 8 -6.387 10.884 -9.658 1.00 0.00 C ATOM 612 NZ LYS B 8 -5.592 12.106 -9.404 1.00 0.00 N ATOM 0 H LYS B 8 -6.159 6.466 -14.498 1.00 0.00 H new ATOM 0 HA LYS B 8 -5.521 6.386 -11.595 1.00 0.00 H new ATOM 0 HB2 LYS B 8 -4.725 8.498 -12.116 1.00 0.00 H new ATOM 0 HB3 LYS B 8 -5.950 8.786 -13.337 1.00 0.00 H new ATOM 0 HG2 LYS B 8 -7.708 8.929 -11.615 1.00 0.00 H new ATOM 0 HG3 LYS B 8 -6.570 8.475 -10.362 1.00 0.00 H new ATOM 0 HD2 LYS B 8 -5.262 10.633 -11.481 1.00 0.00 H new ATOM 0 HD3 LYS B 8 -6.932 11.100 -11.734 1.00 0.00 H new ATOM 0 HE2 LYS B 8 -7.431 11.062 -9.399 1.00 0.00 H new ATOM 0 HE3 LYS B 8 -6.034 10.074 -9.020 1.00 0.00 H new ATOM 0 HZ1 LYS B 8 -5.676 12.373 -8.402 1.00 0.00 H new ATOM 0 HZ2 LYS B 8 -4.594 11.924 -9.632 1.00 0.00 H new ATOM 0 HZ3 LYS B 8 -5.947 12.881 -9.999 1.00 0.00 H new ATOM 625 N CYS B 9 -7.942 6.357 -11.016 1.00 0.00 N ATOM 626 CA CYS B 9 -9.321 6.019 -10.708 1.00 0.00 C ATOM 627 C CYS B 9 -10.066 7.309 -10.362 1.00 0.00 C ATOM 628 O CYS B 9 -9.445 8.348 -10.142 1.00 0.00 O ATOM 629 CB CYS B 9 -9.413 4.987 -9.582 1.00 0.00 C ATOM 630 SG CYS B 9 -11.092 4.317 -9.290 1.00 0.00 S ATOM 0 H CYS B 9 -7.345 6.495 -10.201 1.00 0.00 H new ATOM 0 HA CYS B 9 -9.787 5.554 -11.577 1.00 0.00 H new ATOM 0 HB2 CYS B 9 -8.742 4.159 -9.811 1.00 0.00 H new ATOM 0 HB3 CYS B 9 -9.054 5.443 -8.660 1.00 0.00 H new ATOM 0 HG CYS B 9 -11.053 3.018 -9.326 1.00 0.00 H new ATOM 635 N GLU B 10 -11.386 7.201 -10.324 1.00 0.00 N ATOM 636 CA GLU B 10 -12.222 8.346 -10.007 1.00 0.00 C ATOM 637 C GLU B 10 -12.838 8.186 -8.616 1.00 0.00 C ATOM 638 O GLU B 10 -13.281 9.162 -8.013 1.00 0.00 O ATOM 639 CB GLU B 10 -13.307 8.543 -11.068 1.00 0.00 C ATOM 640 CG GLU B 10 -12.690 8.712 -12.458 1.00 0.00 C ATOM 641 CD GLU B 10 -12.072 10.103 -12.618 1.00 0.00 C ATOM 642 OE1 GLU B 10 -11.386 10.585 -11.705 1.00 0.00 O ATOM 643 OE2 GLU B 10 -12.325 10.686 -13.740 1.00 0.00 O ATOM 0 H GLU B 10 -11.897 6.338 -10.508 1.00 0.00 H new ATOM 0 HA GLU B 10 -11.596 9.238 -10.004 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -13.981 7.687 -11.067 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -13.906 9.420 -10.823 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -11.926 7.950 -12.616 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -13.454 8.560 -13.220 1.00 0.00 H new ATOM 650 N LEU B 11 -12.847 6.947 -8.147 1.00 0.00 N ATOM 651 CA LEU B 11 -13.401 6.646 -6.838 1.00 0.00 C ATOM 652 C LEU B 11 -12.292 6.729 -5.788 1.00 0.00 C ATOM 653 O LEU B 11 -12.208 7.705 -5.044 1.00 0.00 O ATOM 654 CB LEU B 11 -14.128 5.300 -6.860 1.00 0.00 C ATOM 655 CG LEU B 11 -14.673 4.854 -8.219 1.00 0.00 C ATOM 656 CD1 LEU B 11 -15.169 3.408 -8.163 1.00 0.00 C ATOM 657 CD2 LEU B 11 -15.756 5.813 -8.716 1.00 0.00 C ATOM 0 H LEU B 11 -12.479 6.140 -8.650 1.00 0.00 H new ATOM 0 HA LEU B 11 -14.155 7.384 -6.565 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -13.443 4.534 -6.496 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -14.958 5.346 -6.155 1.00 0.00 H new ATOM 0 HG LEU B 11 -13.858 4.886 -8.942 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -15.551 3.116 -9.141 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -14.345 2.751 -7.885 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -15.965 3.325 -7.423 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -16.127 5.474 -9.683 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -16.578 5.836 -8.000 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -15.336 6.814 -8.819 1.00 0.00 H new ATOM 669 N CYS B 12 -11.468 5.692 -5.761 1.00 0.00 N ATOM 670 CA CYS B 12 -10.367 5.635 -4.814 1.00 0.00 C ATOM 671 C CYS B 12 -9.411 6.790 -5.119 1.00 0.00 C ATOM 672 O CYS B 12 -8.838 7.384 -4.207 1.00 0.00 O ATOM 673 CB CYS B 12 -9.657 4.280 -4.853 1.00 0.00 C ATOM 674 SG CYS B 12 -9.186 3.708 -6.526 1.00 0.00 S ATOM 0 H CYS B 12 -11.541 4.884 -6.380 1.00 0.00 H new ATOM 0 HA CYS B 12 -10.751 5.741 -3.799 1.00 0.00 H new ATOM 0 HB2 CYS B 12 -8.759 4.338 -4.238 1.00 0.00 H new ATOM 0 HB3 CYS B 12 -10.307 3.532 -4.398 1.00 0.00 H new ATOM 0 HG CYS B 12 -10.158 3.946 -7.356 1.00 0.00 H new ATOM 679 N GLY B 13 -9.268 7.073 -6.405 1.00 0.00 N ATOM 680 CA GLY B 13 -8.390 8.146 -6.842 1.00 0.00 C ATOM 681 C GLY B 13 -6.935 7.676 -6.898 1.00 0.00 C ATOM 682 O GLY B 13 -6.014 8.485 -6.794 1.00 0.00 O ATOM 0 H GLY B 13 -9.745 6.578 -7.159 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -8.701 8.497 -7.826 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -8.477 8.992 -6.160 1.00 0.00 H new ATOM 686 N GLN B 14 -6.774 6.372 -7.062 1.00 0.00 N ATOM 687 CA GLN B 14 -5.447 5.785 -7.133 1.00 0.00 C ATOM 688 C GLN B 14 -4.864 5.958 -8.537 1.00 0.00 C ATOM 689 O GLN B 14 -5.570 5.790 -9.531 1.00 0.00 O ATOM 690 CB GLN B 14 -5.478 4.309 -6.730 1.00 0.00 C ATOM 691 CG GLN B 14 -4.087 3.681 -6.843 1.00 0.00 C ATOM 692 CD GLN B 14 -3.893 2.586 -5.792 1.00 0.00 C ATOM 693 OE1 GLN B 14 -3.208 2.759 -4.797 1.00 0.00 O ATOM 694 NE2 GLN B 14 -4.532 1.453 -6.066 1.00 0.00 N ATOM 0 H GLN B 14 -7.541 5.705 -7.148 1.00 0.00 H new ATOM 0 HA GLN B 14 -4.802 6.307 -6.426 1.00 0.00 H new ATOM 0 HB2 GLN B 14 -5.841 4.215 -5.707 1.00 0.00 H new ATOM 0 HB3 GLN B 14 -6.178 3.769 -7.368 1.00 0.00 H new ATOM 0 HG2 GLN B 14 -3.954 3.261 -7.840 1.00 0.00 H new ATOM 0 HG3 GLN B 14 -3.325 4.450 -6.717 1.00 0.00 H new ATOM 0 HE21 GLN B 14 -5.089 1.375 -6.917 1.00 0.00 H new ATOM 0 HE22 GLN B 14 -4.465 0.662 -5.425 1.00 0.00 H new ATOM 703 N VAL B 15 -3.583 6.292 -8.575 1.00 0.00 N ATOM 704 CA VAL B 15 -2.897 6.490 -9.841 1.00 0.00 C ATOM 705 C VAL B 15 -1.692 5.550 -9.915 1.00 0.00 C ATOM 706 O VAL B 15 -0.887 5.492 -8.987 1.00 0.00 O ATOM 707 CB VAL B 15 -2.519 7.963 -10.006 1.00 0.00 C ATOM 708 CG1 VAL B 15 -1.804 8.199 -11.338 1.00 0.00 C ATOM 709 CG2 VAL B 15 -3.749 8.863 -9.876 1.00 0.00 C ATOM 0 H VAL B 15 -3.001 6.431 -7.749 1.00 0.00 H new ATOM 0 HA VAL B 15 -3.554 6.242 -10.675 1.00 0.00 H new ATOM 0 HB VAL B 15 -1.828 8.224 -9.204 1.00 0.00 H new ATOM 0 HG11 VAL B 15 -1.546 9.254 -11.431 1.00 0.00 H new ATOM 0 HG12 VAL B 15 -0.895 7.599 -11.374 1.00 0.00 H new ATOM 0 HG13 VAL B 15 -2.461 7.913 -12.159 1.00 0.00 H new ATOM 0 HG21 VAL B 15 -3.452 9.905 -9.997 1.00 0.00 H new ATOM 0 HG22 VAL B 15 -4.475 8.601 -10.646 1.00 0.00 H new ATOM 0 HG23 VAL B 15 -4.198 8.726 -8.892 1.00 0.00 H new ATOM 719 N VAL B 16 -1.606 4.838 -11.029 1.00 0.00 N ATOM 720 CA VAL B 16 -0.512 3.904 -11.237 1.00 0.00 C ATOM 721 C VAL B 16 -0.027 4.008 -12.684 1.00 0.00 C ATOM 722 O VAL B 16 -0.726 4.548 -13.540 1.00 0.00 O ATOM 723 CB VAL B 16 -0.952 2.489 -10.854 1.00 0.00 C ATOM 724 CG1 VAL B 16 -1.153 2.369 -9.342 1.00 0.00 C ATOM 725 CG2 VAL B 16 -2.219 2.085 -11.610 1.00 0.00 C ATOM 0 H VAL B 16 -2.276 4.889 -11.797 1.00 0.00 H new ATOM 0 HA VAL B 16 0.331 4.153 -10.593 1.00 0.00 H new ATOM 0 HB VAL B 16 -0.157 1.801 -11.142 1.00 0.00 H new ATOM 0 HG11 VAL B 16 -1.465 1.354 -9.096 1.00 0.00 H new ATOM 0 HG12 VAL B 16 -0.217 2.594 -8.831 1.00 0.00 H new ATOM 0 HG13 VAL B 16 -1.920 3.073 -9.020 1.00 0.00 H new ATOM 0 HG21 VAL B 16 -2.510 1.076 -11.319 1.00 0.00 H new ATOM 0 HG22 VAL B 16 -3.024 2.779 -11.368 1.00 0.00 H new ATOM 0 HG23 VAL B 16 -2.027 2.113 -12.683 1.00 0.00 H new ATOM 735 N LYS B 17 1.168 3.482 -12.913 1.00 0.00 N ATOM 736 CA LYS B 17 1.755 3.508 -14.242 1.00 0.00 C ATOM 737 C LYS B 17 1.752 2.094 -14.825 1.00 0.00 C ATOM 738 O LYS B 17 1.654 1.115 -14.087 1.00 0.00 O ATOM 739 CB LYS B 17 3.141 4.154 -14.203 1.00 0.00 C ATOM 740 CG LYS B 17 3.683 4.375 -15.616 1.00 0.00 C ATOM 741 CD LYS B 17 5.108 4.931 -15.576 1.00 0.00 C ATOM 742 CE LYS B 17 5.124 6.424 -15.908 1.00 0.00 C ATOM 743 NZ LYS B 17 6.514 6.904 -16.074 1.00 0.00 N ATOM 0 H LYS B 17 1.745 3.035 -12.200 1.00 0.00 H new ATOM 0 HA LYS B 17 1.158 4.129 -14.909 1.00 0.00 H new ATOM 0 HB2 LYS B 17 3.087 5.107 -13.677 1.00 0.00 H new ATOM 0 HB3 LYS B 17 3.826 3.519 -13.642 1.00 0.00 H new ATOM 0 HG2 LYS B 17 3.671 3.434 -16.165 1.00 0.00 H new ATOM 0 HG3 LYS B 17 3.034 5.066 -16.154 1.00 0.00 H new ATOM 0 HD2 LYS B 17 5.537 4.770 -14.587 1.00 0.00 H new ATOM 0 HD3 LYS B 17 5.733 4.390 -16.286 1.00 0.00 H new ATOM 0 HE2 LYS B 17 4.559 6.605 -16.822 1.00 0.00 H new ATOM 0 HE3 LYS B 17 4.632 6.984 -15.113 1.00 0.00 H new ATOM 0 HZ1 LYS B 17 6.506 7.919 -16.299 1.00 0.00 H new ATOM 0 HZ2 LYS B 17 7.043 6.749 -15.192 1.00 0.00 H new ATOM 0 HZ3 LYS B 17 6.972 6.381 -16.848 1.00 0.00 H new ATOM 756 N VAL B 18 1.860 2.031 -16.144 1.00 0.00 N ATOM 757 CA VAL B 18 1.871 0.752 -16.834 1.00 0.00 C ATOM 758 C VAL B 18 3.295 0.442 -17.301 1.00 0.00 C ATOM 759 O VAL B 18 3.659 0.743 -18.437 1.00 0.00 O ATOM 760 CB VAL B 18 0.856 0.767 -17.979 1.00 0.00 C ATOM 761 CG1 VAL B 18 1.006 -0.476 -18.859 1.00 0.00 C ATOM 762 CG2 VAL B 18 -0.571 0.892 -17.444 1.00 0.00 C ATOM 0 H VAL B 18 1.941 2.845 -16.753 1.00 0.00 H new ATOM 0 HA VAL B 18 1.568 -0.049 -16.160 1.00 0.00 H new ATOM 0 HB VAL B 18 1.059 1.642 -18.597 1.00 0.00 H new ATOM 0 HG11 VAL B 18 0.273 -0.441 -19.665 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.010 -0.503 -19.282 1.00 0.00 H new ATOM 0 HG13 VAL B 18 0.841 -1.370 -18.257 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -1.273 0.900 -18.278 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.791 0.046 -16.793 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.668 1.819 -16.879 1.00 0.00 H new ATOM 772 N LEU B 19 4.062 -0.155 -16.401 1.00 0.00 N ATOM 773 CA LEU B 19 5.438 -0.509 -16.707 1.00 0.00 C ATOM 774 C LEU B 19 5.453 -1.582 -17.798 1.00 0.00 C ATOM 775 O LEU B 19 6.267 -1.524 -18.718 1.00 0.00 O ATOM 776 CB LEU B 19 6.182 -0.916 -15.433 1.00 0.00 C ATOM 777 CG LEU B 19 7.425 -0.092 -15.090 1.00 0.00 C ATOM 778 CD1 LEU B 19 7.127 0.910 -13.974 1.00 0.00 C ATOM 779 CD2 LEU B 19 8.607 -1.001 -14.745 1.00 0.00 C ATOM 0 H LEU B 19 3.757 -0.403 -15.460 1.00 0.00 H new ATOM 0 HA LEU B 19 5.976 0.354 -17.101 1.00 0.00 H new ATOM 0 HB2 LEU B 19 5.487 -0.855 -14.595 1.00 0.00 H new ATOM 0 HB3 LEU B 19 6.478 -1.961 -15.527 1.00 0.00 H new ATOM 0 HG LEU B 19 7.708 0.483 -15.971 1.00 0.00 H new ATOM 0 HD11 LEU B 19 8.027 1.483 -13.749 1.00 0.00 H new ATOM 0 HD12 LEU B 19 6.336 1.588 -14.295 1.00 0.00 H new ATOM 0 HD13 LEU B 19 6.805 0.375 -13.081 1.00 0.00 H new ATOM 0 HD21 LEU B 19 9.478 -0.391 -14.505 1.00 0.00 H new ATOM 0 HD22 LEU B 19 8.351 -1.621 -13.886 1.00 0.00 H new ATOM 0 HD23 LEU B 19 8.836 -1.640 -15.598 1.00 0.00 H new ATOM 791 N GLU B 20 4.544 -2.535 -17.658 1.00 0.00 N ATOM 792 CA GLU B 20 4.443 -3.619 -18.620 1.00 0.00 C ATOM 793 C GLU B 20 2.976 -3.985 -18.856 1.00 0.00 C ATOM 794 O GLU B 20 2.302 -4.475 -17.952 1.00 0.00 O ATOM 795 CB GLU B 20 5.245 -4.838 -18.159 1.00 0.00 C ATOM 796 CG GLU B 20 6.741 -4.637 -18.408 1.00 0.00 C ATOM 797 CD GLU B 20 7.557 -5.001 -17.166 1.00 0.00 C ATOM 798 OE1 GLU B 20 7.503 -4.139 -16.207 1.00 0.00 O ATOM 799 OE2 GLU B 20 8.205 -6.057 -17.137 1.00 0.00 O ATOM 0 H GLU B 20 3.871 -2.579 -16.893 1.00 0.00 H new ATOM 0 HA GLU B 20 4.869 -3.281 -19.565 1.00 0.00 H new ATOM 0 HB2 GLU B 20 5.070 -5.013 -17.097 1.00 0.00 H new ATOM 0 HB3 GLU B 20 4.901 -5.726 -18.689 1.00 0.00 H new ATOM 0 HG2 GLU B 20 7.059 -5.252 -19.250 1.00 0.00 H new ATOM 0 HG3 GLU B 20 6.932 -3.599 -18.682 1.00 0.00 H new ATOM 806 N GLU B 21 2.526 -3.731 -20.076 1.00 0.00 N ATOM 807 CA GLU B 21 1.151 -4.027 -20.443 1.00 0.00 C ATOM 808 C GLU B 21 0.872 -5.524 -20.291 1.00 0.00 C ATOM 809 O GLU B 21 1.780 -6.344 -20.418 1.00 0.00 O ATOM 810 CB GLU B 21 0.849 -3.554 -21.866 1.00 0.00 C ATOM 811 CG GLU B 21 1.647 -4.360 -22.893 1.00 0.00 C ATOM 812 CD GLU B 21 1.444 -3.805 -24.304 1.00 0.00 C ATOM 813 OE1 GLU B 21 0.476 -3.070 -24.547 1.00 0.00 O ATOM 814 OE2 GLU B 21 2.337 -4.162 -25.164 1.00 0.00 O ATOM 0 H GLU B 21 3.089 -3.324 -20.823 1.00 0.00 H new ATOM 0 HA GLU B 21 0.490 -3.484 -19.768 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -0.217 -3.655 -22.068 1.00 0.00 H new ATOM 0 HB3 GLU B 21 1.092 -2.496 -21.961 1.00 0.00 H new ATOM 0 HG2 GLU B 21 2.706 -4.334 -22.637 1.00 0.00 H new ATOM 0 HG3 GLU B 21 1.337 -5.404 -22.861 1.00 0.00 H new ATOM 821 N GLY B 22 -0.388 -5.834 -20.022 1.00 0.00 N ATOM 822 CA GLY B 22 -0.797 -7.218 -19.852 1.00 0.00 C ATOM 823 C GLY B 22 -2.213 -7.440 -20.388 1.00 0.00 C ATOM 824 O GLY B 22 -2.964 -6.485 -20.584 1.00 0.00 O ATOM 0 H GLY B 22 -1.138 -5.151 -19.918 1.00 0.00 H new ATOM 0 HA2 GLY B 22 -0.100 -7.874 -20.373 1.00 0.00 H new ATOM 0 HA3 GLY B 22 -0.758 -7.486 -18.796 1.00 0.00 H new ATOM 828 N GLY B 23 -2.536 -8.706 -20.609 1.00 0.00 N ATOM 829 CA GLY B 23 -3.848 -9.066 -21.119 1.00 0.00 C ATOM 830 C GLY B 23 -4.862 -9.196 -19.980 1.00 0.00 C ATOM 831 O GLY B 23 -5.551 -10.209 -19.870 1.00 0.00 O ATOM 0 H GLY B 23 -1.911 -9.495 -20.444 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -4.187 -8.310 -21.828 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -3.785 -10.008 -21.664 1.00 0.00 H new ATOM 835 N GLY B 24 -4.920 -8.157 -19.161 1.00 0.00 N ATOM 836 CA GLY B 24 -5.838 -8.142 -18.034 1.00 0.00 C ATOM 837 C GLY B 24 -6.382 -6.734 -17.788 1.00 0.00 C ATOM 838 O GLY B 24 -6.085 -5.809 -18.543 1.00 0.00 O ATOM 0 H GLY B 24 -4.346 -7.319 -19.255 1.00 0.00 H new ATOM 0 HA2 GLY B 24 -6.664 -8.827 -18.225 1.00 0.00 H new ATOM 0 HA3 GLY B 24 -5.327 -8.500 -17.140 1.00 0.00 H new ATOM 842 N THR B 25 -7.169 -6.615 -16.729 1.00 0.00 N ATOM 843 CA THR B 25 -7.758 -5.335 -16.374 1.00 0.00 C ATOM 844 C THR B 25 -7.247 -4.874 -15.007 1.00 0.00 C ATOM 845 O THR B 25 -6.972 -5.695 -14.134 1.00 0.00 O ATOM 846 CB THR B 25 -9.279 -5.480 -16.436 1.00 0.00 C ATOM 847 OG1 THR B 25 -9.569 -5.500 -17.831 1.00 0.00 O ATOM 848 CG2 THR B 25 -10.008 -4.237 -15.922 1.00 0.00 C ATOM 0 H THR B 25 -7.413 -7.384 -16.105 1.00 0.00 H new ATOM 0 HA THR B 25 -7.463 -4.556 -17.077 1.00 0.00 H new ATOM 0 HB THR B 25 -9.585 -6.347 -15.851 1.00 0.00 H new ATOM 0 HG1 THR B 25 -10.536 -5.593 -17.963 1.00 0.00 H new ATOM 0 HG21 THR B 25 -11.085 -4.393 -15.988 1.00 0.00 H new ATOM 0 HG22 THR B 25 -9.731 -4.056 -14.884 1.00 0.00 H new ATOM 0 HG23 THR B 25 -9.729 -3.375 -16.528 1.00 0.00 H new ATOM 856 N LEU B 26 -7.135 -3.561 -14.865 1.00 0.00 N ATOM 857 CA LEU B 26 -6.662 -2.981 -13.619 1.00 0.00 C ATOM 858 C LEU B 26 -7.863 -2.567 -12.766 1.00 0.00 C ATOM 859 O LEU B 26 -8.288 -1.414 -12.804 1.00 0.00 O ATOM 860 CB LEU B 26 -5.683 -1.838 -13.898 1.00 0.00 C ATOM 861 CG LEU B 26 -4.500 -2.176 -14.808 1.00 0.00 C ATOM 862 CD1 LEU B 26 -3.697 -0.920 -15.151 1.00 0.00 C ATOM 863 CD2 LEU B 26 -3.624 -3.265 -14.186 1.00 0.00 C ATOM 0 H LEU B 26 -7.364 -2.883 -15.592 1.00 0.00 H new ATOM 0 HA LEU B 26 -6.101 -3.718 -13.044 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -6.237 -1.013 -14.346 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -5.293 -1.480 -12.946 1.00 0.00 H new ATOM 0 HG LEU B 26 -4.891 -2.574 -15.744 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -2.862 -1.188 -15.799 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -4.340 -0.206 -15.665 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -3.316 -0.470 -14.234 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -2.791 -3.487 -14.853 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -3.239 -2.919 -13.227 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -4.217 -4.167 -14.035 1.00 0.00 H new ATOM 875 N VAL B 27 -8.376 -3.532 -12.016 1.00 0.00 N ATOM 876 CA VAL B 27 -9.519 -3.282 -11.155 1.00 0.00 C ATOM 877 C VAL B 27 -9.053 -2.550 -9.895 1.00 0.00 C ATOM 878 O VAL B 27 -7.888 -2.648 -9.511 1.00 0.00 O ATOM 879 CB VAL B 27 -10.241 -4.596 -10.850 1.00 0.00 C ATOM 880 CG1 VAL B 27 -10.921 -4.543 -9.480 1.00 0.00 C ATOM 881 CG2 VAL B 27 -11.248 -4.937 -11.950 1.00 0.00 C ATOM 0 H VAL B 27 -8.021 -4.488 -11.987 1.00 0.00 H new ATOM 0 HA VAL B 27 -10.241 -2.638 -11.657 1.00 0.00 H new ATOM 0 HB VAL B 27 -9.494 -5.390 -10.823 1.00 0.00 H new ATOM 0 HG11 VAL B 27 -11.427 -5.489 -9.288 1.00 0.00 H new ATOM 0 HG12 VAL B 27 -10.171 -4.369 -8.708 1.00 0.00 H new ATOM 0 HG13 VAL B 27 -11.650 -3.733 -9.467 1.00 0.00 H new ATOM 0 HG21 VAL B 27 -11.747 -5.875 -11.708 1.00 0.00 H new ATOM 0 HG22 VAL B 27 -11.989 -4.141 -12.025 1.00 0.00 H new ATOM 0 HG23 VAL B 27 -10.727 -5.038 -12.902 1.00 0.00 H new ATOM 891 N CYS B 28 -9.986 -1.832 -9.287 1.00 0.00 N ATOM 892 CA CYS B 28 -9.685 -1.083 -8.079 1.00 0.00 C ATOM 893 C CYS B 28 -11.006 -0.627 -7.455 1.00 0.00 C ATOM 894 O CYS B 28 -11.908 -0.180 -8.161 1.00 0.00 O ATOM 895 CB CYS B 28 -8.750 0.094 -8.361 1.00 0.00 C ATOM 896 SG CYS B 28 -9.491 1.442 -9.353 1.00 0.00 S ATOM 0 H CYS B 28 -10.951 -1.753 -9.608 1.00 0.00 H new ATOM 0 HA CYS B 28 -9.153 -1.723 -7.374 1.00 0.00 H new ATOM 0 HB2 CYS B 28 -8.410 0.506 -7.411 1.00 0.00 H new ATOM 0 HB3 CYS B 28 -7.867 -0.278 -8.881 1.00 0.00 H new ATOM 0 HG CYS B 28 -9.603 2.509 -8.619 1.00 0.00 H new ATOM 901 N CYS B 29 -11.077 -0.756 -6.138 1.00 0.00 N ATOM 902 CA CYS B 29 -12.272 -0.362 -5.412 1.00 0.00 C ATOM 903 C CYS B 29 -13.488 -0.948 -6.133 1.00 0.00 C ATOM 904 O CYS B 29 -14.311 -0.209 -6.670 1.00 0.00 O ATOM 905 CB CYS B 29 -12.372 1.158 -5.268 1.00 0.00 C ATOM 906 SG CYS B 29 -12.652 2.061 -6.835 1.00 0.00 S ATOM 0 H CYS B 29 -10.327 -1.128 -5.555 1.00 0.00 H new ATOM 0 HA CYS B 29 -12.229 -0.755 -4.396 1.00 0.00 H new ATOM 0 HB2 CYS B 29 -13.185 1.391 -4.581 1.00 0.00 H new ATOM 0 HB3 CYS B 29 -11.453 1.527 -4.812 1.00 0.00 H new ATOM 0 HG CYS B 29 -12.326 1.301 -7.838 1.00 0.00 H new ATOM 911 N GLY B 30 -13.562 -2.271 -6.122 1.00 0.00 N ATOM 912 CA GLY B 30 -14.663 -2.964 -6.768 1.00 0.00 C ATOM 913 C GLY B 30 -15.064 -2.265 -8.068 1.00 0.00 C ATOM 914 O GLY B 30 -16.238 -2.249 -8.433 1.00 0.00 O ATOM 0 H GLY B 30 -12.877 -2.881 -5.676 1.00 0.00 H new ATOM 0 HA2 GLY B 30 -14.375 -3.994 -6.979 1.00 0.00 H new ATOM 0 HA3 GLY B 30 -15.518 -3.003 -6.093 1.00 0.00 H new ATOM 918 N GLU B 31 -14.065 -1.702 -8.733 1.00 0.00 N ATOM 919 CA GLU B 31 -14.298 -1.003 -9.985 1.00 0.00 C ATOM 920 C GLU B 31 -13.165 -1.289 -10.972 1.00 0.00 C ATOM 921 O GLU B 31 -12.417 -2.251 -10.802 1.00 0.00 O ATOM 922 CB GLU B 31 -14.455 0.501 -9.751 1.00 0.00 C ATOM 923 CG GLU B 31 -15.858 0.972 -10.140 1.00 0.00 C ATOM 924 CD GLU B 31 -15.835 1.721 -11.474 1.00 0.00 C ATOM 925 OE1 GLU B 31 -15.095 1.332 -12.391 1.00 0.00 O ATOM 926 OE2 GLU B 31 -16.622 2.740 -11.541 1.00 0.00 O ATOM 0 H GLU B 31 -13.092 -1.716 -8.428 1.00 0.00 H new ATOM 0 HA GLU B 31 -15.229 -1.370 -10.416 1.00 0.00 H new ATOM 0 HB2 GLU B 31 -14.268 0.731 -8.702 1.00 0.00 H new ATOM 0 HB3 GLU B 31 -13.711 1.043 -10.334 1.00 0.00 H new ATOM 0 HG2 GLU B 31 -16.526 0.114 -10.212 1.00 0.00 H new ATOM 0 HG3 GLU B 31 -16.256 1.622 -9.361 1.00 0.00 H new ATOM 933 N ASP B 32 -13.073 -0.437 -11.982 1.00 0.00 N ATOM 934 CA ASP B 32 -12.044 -0.586 -12.996 1.00 0.00 C ATOM 935 C ASP B 32 -11.353 0.761 -13.218 1.00 0.00 C ATOM 936 O ASP B 32 -11.919 1.657 -13.842 1.00 0.00 O ATOM 937 CB ASP B 32 -12.645 -1.034 -14.330 1.00 0.00 C ATOM 938 CG ASP B 32 -11.751 -0.811 -15.551 1.00 0.00 C ATOM 939 OD1 ASP B 32 -10.579 -1.215 -15.566 1.00 0.00 O ATOM 940 OD2 ASP B 32 -12.310 -0.183 -16.529 1.00 0.00 O ATOM 0 H ASP B 32 -13.695 0.360 -12.120 1.00 0.00 H new ATOM 0 HA ASP B 32 -11.336 -1.338 -12.649 1.00 0.00 H new ATOM 0 HB2 ASP B 32 -12.886 -2.095 -14.264 1.00 0.00 H new ATOM 0 HB3 ASP B 32 -13.584 -0.503 -14.485 1.00 0.00 H new ATOM 945 N MET B 33 -10.140 0.861 -12.695 1.00 0.00 N ATOM 946 CA MET B 33 -9.367 2.084 -12.828 1.00 0.00 C ATOM 947 C MET B 33 -9.540 2.694 -14.221 1.00 0.00 C ATOM 948 O MET B 33 -9.878 1.991 -15.172 1.00 0.00 O ATOM 949 CB MET B 33 -7.887 1.781 -12.584 1.00 0.00 C ATOM 950 CG MET B 33 -7.286 2.761 -11.574 1.00 0.00 C ATOM 951 SD MET B 33 -5.563 3.043 -11.947 1.00 0.00 S ATOM 952 CE MET B 33 -5.004 1.356 -12.117 1.00 0.00 C ATOM 0 H MET B 33 -9.674 0.115 -12.178 1.00 0.00 H new ATOM 0 HA MET B 33 -9.727 2.801 -12.091 1.00 0.00 H new ATOM 0 HB2 MET B 33 -7.777 0.761 -12.216 1.00 0.00 H new ATOM 0 HB3 MET B 33 -7.340 1.841 -13.525 1.00 0.00 H new ATOM 0 HG2 MET B 33 -7.832 3.704 -11.601 1.00 0.00 H new ATOM 0 HG3 MET B 33 -7.388 2.363 -10.564 1.00 0.00 H new ATOM 0 HE1 MET B 33 -4.264 1.296 -12.916 1.00 0.00 H new ATOM 0 HE2 MET B 33 -4.554 1.026 -11.181 1.00 0.00 H new ATOM 0 HE3 MET B 33 -5.851 0.715 -12.359 1.00 0.00 H new ATOM 962 N VAL B 34 -9.301 3.995 -14.296 1.00 0.00 N ATOM 963 CA VAL B 34 -9.426 4.707 -15.556 1.00 0.00 C ATOM 964 C VAL B 34 -8.032 4.971 -16.129 1.00 0.00 C ATOM 965 O VAL B 34 -7.037 4.891 -15.410 1.00 0.00 O ATOM 966 CB VAL B 34 -10.242 5.986 -15.356 1.00 0.00 C ATOM 967 CG1 VAL B 34 -10.772 6.513 -16.691 1.00 0.00 C ATOM 968 CG2 VAL B 34 -11.385 5.757 -14.364 1.00 0.00 C ATOM 0 H VAL B 34 -9.021 4.574 -13.504 1.00 0.00 H new ATOM 0 HA VAL B 34 -9.967 4.102 -16.284 1.00 0.00 H new ATOM 0 HB VAL B 34 -9.580 6.744 -14.936 1.00 0.00 H new ATOM 0 HG11 VAL B 34 -11.348 7.422 -16.520 1.00 0.00 H new ATOM 0 HG12 VAL B 34 -9.935 6.733 -17.354 1.00 0.00 H new ATOM 0 HG13 VAL B 34 -11.411 5.760 -17.152 1.00 0.00 H new ATOM 0 HG21 VAL B 34 -11.949 6.681 -14.240 1.00 0.00 H new ATOM 0 HG22 VAL B 34 -12.045 4.977 -14.743 1.00 0.00 H new ATOM 0 HG23 VAL B 34 -10.976 5.450 -13.402 1.00 0.00 H new ATOM 978 N LYS B 35 -8.005 5.281 -17.417 1.00 0.00 N ATOM 979 CA LYS B 35 -6.750 5.558 -18.094 1.00 0.00 C ATOM 980 C LYS B 35 -6.679 7.047 -18.439 1.00 0.00 C ATOM 981 O LYS B 35 -7.686 7.652 -18.801 1.00 0.00 O ATOM 982 CB LYS B 35 -6.579 4.637 -19.304 1.00 0.00 C ATOM 983 CG LYS B 35 -7.201 5.257 -20.557 1.00 0.00 C ATOM 984 CD LYS B 35 -6.147 5.995 -21.384 1.00 0.00 C ATOM 985 CE LYS B 35 -5.296 5.011 -22.190 1.00 0.00 C ATOM 986 NZ LYS B 35 -4.650 5.699 -23.331 1.00 0.00 N ATOM 0 H LYS B 35 -8.833 5.346 -18.010 1.00 0.00 H new ATOM 0 HA LYS B 35 -5.907 5.342 -17.437 1.00 0.00 H new ATOM 0 HB2 LYS B 35 -5.519 4.448 -19.475 1.00 0.00 H new ATOM 0 HB3 LYS B 35 -7.046 3.673 -19.101 1.00 0.00 H new ATOM 0 HG2 LYS B 35 -7.663 4.477 -21.162 1.00 0.00 H new ATOM 0 HG3 LYS B 35 -7.993 5.949 -20.270 1.00 0.00 H new ATOM 0 HD2 LYS B 35 -6.636 6.697 -22.060 1.00 0.00 H new ATOM 0 HD3 LYS B 35 -5.506 6.580 -20.725 1.00 0.00 H new ATOM 0 HE2 LYS B 35 -4.536 4.567 -21.547 1.00 0.00 H new ATOM 0 HE3 LYS B 35 -5.920 4.195 -22.555 1.00 0.00 H new ATOM 0 HZ1 LYS B 35 -4.076 5.017 -23.868 1.00 0.00 H new ATOM 0 HZ2 LYS B 35 -5.380 6.102 -23.952 1.00 0.00 H new ATOM 0 HZ3 LYS B 35 -4.039 6.462 -22.976 1.00 0.00 H new ATOM 999 N GLN B 36 -5.478 7.594 -18.315 1.00 0.00 N ATOM 1000 CA GLN B 36 -5.263 9.000 -18.610 1.00 0.00 C ATOM 1001 C GLN B 36 -5.001 9.195 -20.105 1.00 0.00 C ATOM 1002 O GLN B 36 -4.147 9.992 -20.490 1.00 0.00 O ATOM 1003 CB GLN B 36 -4.113 9.565 -17.774 1.00 0.00 C ATOM 1004 CG GLN B 36 -4.151 9.016 -16.346 1.00 0.00 C ATOM 1005 CD GLN B 36 -5.184 9.763 -15.499 1.00 0.00 C ATOM 1006 OE1 GLN B 36 -6.388 9.199 -15.492 1.00 0.00 O flip ATOM 1007 NE2 GLN B 36 -4.905 10.784 -14.892 1.00 0.00 N flip ATOM 0 H GLN B 36 -4.645 7.089 -18.014 1.00 0.00 H new ATOM 0 HA GLN B 36 -6.166 9.549 -18.345 1.00 0.00 H new ATOM 0 HB2 GLN B 36 -3.161 9.311 -18.240 1.00 0.00 H new ATOM 0 HB3 GLN B 36 -4.176 10.653 -17.751 1.00 0.00 H new ATOM 0 HG2 GLN B 36 -4.393 7.953 -16.367 1.00 0.00 H new ATOM 0 HG3 GLN B 36 -3.165 9.110 -15.890 1.00 0.00 H new ATOM 0 HE21 GLN B 36 -3.960 11.164 -14.940 1.00 0.00 H new ATOM 0 HE22 GLN B 36 -5.617 11.258 -14.336 1.00 0.00 H new