USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 319 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 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (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 38:sc= 0.813 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.193 K(o=-0.19,f=-0.9) USER MOD Single : A 14 GLN : amide:sc= -0.464 K(o=-0.46,f=-6.9!) USER MOD Single : A 24 GLN : amide:sc= -1.04 K(o=-1,f=-5.3!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.613 K(o=-0.61,f=-2.4!) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN :FLIP amide:sc= -0.474 F(o=-2,f=-0.47) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.637 X(o=-0.64,f=-0.95) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.464 -12.662 -18.281 1.00 0.00 N ATOM 2 CA GLY A 1 8.844 -12.309 -18.555 1.00 0.00 C ATOM 3 C GLY A 1 9.781 -12.722 -17.437 1.00 0.00 C ATOM 4 O GLY A 1 10.326 -13.826 -17.451 1.00 0.00 O ATOM 0 H1 GLY A 1 6.864 -12.359 -19.074 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.386 -13.692 -18.162 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.151 -12.188 -17.410 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.160 -12.784 -19.484 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.917 -11.232 -18.707 1.00 0.00 H new ATOM 8 N SER A 2 9.971 -11.833 -16.467 1.00 0.00 N ATOM 9 CA SER A 2 10.853 -12.109 -15.339 1.00 0.00 C ATOM 10 C SER A 2 10.425 -13.381 -14.613 1.00 0.00 C ATOM 11 O SER A 2 9.237 -13.688 -14.524 1.00 0.00 O ATOM 12 CB SER A 2 10.856 -10.929 -14.366 1.00 0.00 C ATOM 13 OG SER A 2 11.496 -9.800 -14.935 1.00 0.00 O ATOM 0 H SER A 2 9.526 -10.916 -16.440 1.00 0.00 H new ATOM 0 HA SER A 2 11.862 -12.254 -15.726 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.831 -10.673 -14.097 1.00 0.00 H new ATOM 0 HB3 SER A 2 11.365 -11.214 -13.445 1.00 0.00 H new ATOM 0 HG SER A 2 11.483 -9.059 -14.294 1.00 0.00 H new ATOM 19 N SER A 3 11.404 -14.117 -14.096 1.00 0.00 N ATOM 20 CA SER A 3 11.130 -15.358 -13.380 1.00 0.00 C ATOM 21 C SER A 3 10.709 -15.074 -11.942 1.00 0.00 C ATOM 22 O SER A 3 11.548 -14.884 -11.063 1.00 0.00 O ATOM 23 CB SER A 3 12.364 -16.262 -13.393 1.00 0.00 C ATOM 24 OG SER A 3 12.016 -17.605 -13.105 1.00 0.00 O ATOM 0 H SER A 3 12.393 -13.876 -14.159 1.00 0.00 H new ATOM 0 HA SER A 3 10.310 -15.867 -13.886 1.00 0.00 H new ATOM 0 HB2 SER A 3 12.847 -16.210 -14.369 1.00 0.00 H new ATOM 0 HB3 SER A 3 13.088 -15.905 -12.660 1.00 0.00 H new ATOM 0 HG SER A 3 12.822 -18.162 -13.121 1.00 0.00 H new ATOM 30 N GLY A 4 9.400 -15.047 -11.709 1.00 0.00 N ATOM 31 CA GLY A 4 8.888 -14.786 -10.377 1.00 0.00 C ATOM 32 C GLY A 4 7.450 -15.233 -10.210 1.00 0.00 C ATOM 33 O GLY A 4 7.187 -16.341 -9.740 1.00 0.00 O ATOM 0 H GLY A 4 8.685 -15.201 -12.420 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.512 -15.299 -9.645 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.960 -13.719 -10.166 1.00 0.00 H new ATOM 37 N SER A 5 6.514 -14.370 -10.593 1.00 0.00 N ATOM 38 CA SER A 5 5.094 -14.680 -10.478 1.00 0.00 C ATOM 39 C SER A 5 4.262 -13.743 -11.348 1.00 0.00 C ATOM 40 O SER A 5 4.635 -12.592 -11.574 1.00 0.00 O ATOM 41 CB SER A 5 4.644 -14.576 -9.020 1.00 0.00 C ATOM 42 OG SER A 5 4.806 -15.812 -8.346 1.00 0.00 O ATOM 0 H SER A 5 6.714 -13.450 -10.986 1.00 0.00 H new ATOM 0 HA SER A 5 4.941 -15.702 -10.825 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.221 -13.803 -8.512 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.598 -14.271 -8.980 1.00 0.00 H new ATOM 0 HG SER A 5 5.631 -16.244 -8.650 1.00 0.00 H new ATOM 48 N SER A 6 3.130 -14.245 -11.833 1.00 0.00 N ATOM 49 CA SER A 6 2.245 -13.456 -12.681 1.00 0.00 C ATOM 50 C SER A 6 0.796 -13.903 -12.519 1.00 0.00 C ATOM 51 O SER A 6 0.515 -14.920 -11.886 1.00 0.00 O ATOM 52 CB SER A 6 2.667 -13.576 -14.146 1.00 0.00 C ATOM 53 OG SER A 6 2.265 -14.820 -14.693 1.00 0.00 O ATOM 0 H SER A 6 2.805 -15.195 -11.653 1.00 0.00 H new ATOM 0 HA SER A 6 2.322 -12.413 -12.373 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.226 -12.763 -14.722 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.749 -13.473 -14.225 1.00 0.00 H new ATOM 0 HG SER A 6 2.545 -14.871 -15.631 1.00 0.00 H new ATOM 59 N GLY A 7 -0.123 -13.135 -13.098 1.00 0.00 N ATOM 60 CA GLY A 7 -1.532 -13.468 -13.007 1.00 0.00 C ATOM 61 C GLY A 7 -2.321 -12.439 -12.222 1.00 0.00 C ATOM 62 O GLY A 7 -2.618 -12.640 -11.044 1.00 0.00 O ATOM 0 H GLY A 7 0.084 -12.289 -13.628 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.948 -13.552 -14.011 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.642 -14.444 -12.534 1.00 0.00 H new ATOM 66 N SER A 8 -2.661 -11.332 -12.875 1.00 0.00 N ATOM 67 CA SER A 8 -3.416 -10.265 -12.229 1.00 0.00 C ATOM 68 C SER A 8 -4.467 -10.838 -11.284 1.00 0.00 C ATOM 69 O SER A 8 -5.238 -11.722 -11.658 1.00 0.00 O ATOM 70 CB SER A 8 -4.088 -9.378 -13.280 1.00 0.00 C ATOM 71 OG SER A 8 -3.132 -8.590 -13.968 1.00 0.00 O ATOM 0 H SER A 8 -2.426 -11.151 -13.851 1.00 0.00 H new ATOM 0 HA SER A 8 -2.719 -9.662 -11.647 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.632 -10.000 -13.992 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.820 -8.730 -12.799 1.00 0.00 H new ATOM 0 HG SER A 8 -3.586 -8.034 -14.635 1.00 0.00 H new ATOM 77 N ARG A 9 -4.492 -10.328 -10.057 1.00 0.00 N ATOM 78 CA ARG A 9 -5.447 -10.789 -9.057 1.00 0.00 C ATOM 79 C ARG A 9 -6.527 -9.739 -8.811 1.00 0.00 C ATOM 80 O ARG A 9 -6.236 -8.630 -8.364 1.00 0.00 O ATOM 81 CB ARG A 9 -4.729 -11.114 -7.746 1.00 0.00 C ATOM 82 CG ARG A 9 -3.799 -12.312 -7.842 1.00 0.00 C ATOM 83 CD ARG A 9 -2.806 -12.340 -6.691 1.00 0.00 C ATOM 84 NE ARG A 9 -1.736 -11.362 -6.867 1.00 0.00 N ATOM 85 CZ ARG A 9 -0.808 -11.450 -7.814 1.00 0.00 C ATOM 86 NH1 ARG A 9 -0.819 -12.467 -8.665 1.00 0.00 N ATOM 87 NH2 ARG A 9 0.134 -10.520 -7.910 1.00 0.00 N ATOM 0 H ARG A 9 -3.862 -9.595 -9.732 1.00 0.00 H new ATOM 0 HA ARG A 9 -5.923 -11.693 -9.436 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.154 -10.243 -7.431 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.472 -11.303 -6.972 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.386 -13.231 -7.840 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.260 -12.280 -8.789 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.329 -12.140 -5.756 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.375 -13.338 -6.608 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.699 -10.568 -6.228 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.541 -13.184 -8.594 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.106 -12.532 -9.391 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.146 -9.737 -7.257 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.846 -10.588 -8.637 1.00 0.00 H new ATOM 101 N GLU A 10 -7.772 -10.097 -9.107 1.00 0.00 N ATOM 102 CA GLU A 10 -8.894 -9.185 -8.919 1.00 0.00 C ATOM 103 C GLU A 10 -9.529 -9.379 -7.545 1.00 0.00 C ATOM 104 O GLU A 10 -9.775 -8.415 -6.820 1.00 0.00 O ATOM 105 CB GLU A 10 -9.943 -9.399 -10.013 1.00 0.00 C ATOM 106 CG GLU A 10 -9.509 -8.893 -11.379 1.00 0.00 C ATOM 107 CD GLU A 10 -10.685 -8.558 -12.276 1.00 0.00 C ATOM 108 OE1 GLU A 10 -11.498 -7.692 -11.892 1.00 0.00 O ATOM 109 OE2 GLU A 10 -10.791 -9.162 -13.364 1.00 0.00 O ATOM 0 H GLU A 10 -8.029 -11.012 -9.478 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.515 -8.165 -8.984 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -10.170 -10.463 -10.084 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.865 -8.895 -9.724 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.888 -8.006 -11.254 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.891 -9.649 -11.863 1.00 0.00 H new ATOM 116 N LYS A 11 -9.793 -10.634 -7.194 1.00 0.00 N ATOM 117 CA LYS A 11 -10.399 -10.957 -5.908 1.00 0.00 C ATOM 118 C LYS A 11 -9.784 -10.121 -4.791 1.00 0.00 C ATOM 119 O LYS A 11 -10.497 -9.499 -4.003 1.00 0.00 O ATOM 120 CB LYS A 11 -10.226 -12.446 -5.600 1.00 0.00 C ATOM 121 CG LYS A 11 -11.126 -13.347 -6.426 1.00 0.00 C ATOM 122 CD LYS A 11 -12.562 -13.306 -5.931 1.00 0.00 C ATOM 123 CE LYS A 11 -13.542 -13.690 -7.030 1.00 0.00 C ATOM 124 NZ LYS A 11 -13.430 -15.129 -7.396 1.00 0.00 N ATOM 0 H LYS A 11 -9.597 -11.444 -7.783 1.00 0.00 H new ATOM 0 HA LYS A 11 -11.462 -10.725 -5.967 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.187 -12.726 -5.774 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.429 -12.615 -4.542 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.091 -13.038 -7.471 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.755 -14.371 -6.384 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -12.676 -13.986 -5.086 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.794 -12.305 -5.568 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -14.559 -13.477 -6.700 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -13.358 -13.076 -7.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.114 -15.350 -8.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.467 -15.327 -7.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -13.631 -15.716 -6.561 1.00 0.00 H new ATOM 138 N SER A 12 -8.456 -10.109 -4.729 1.00 0.00 N ATOM 139 CA SER A 12 -7.745 -9.350 -3.707 1.00 0.00 C ATOM 140 C SER A 12 -6.744 -8.389 -4.341 1.00 0.00 C ATOM 141 O SER A 12 -6.427 -8.498 -5.526 1.00 0.00 O ATOM 142 CB SER A 12 -7.022 -10.299 -2.749 1.00 0.00 C ATOM 143 OG SER A 12 -7.917 -11.251 -2.202 1.00 0.00 O ATOM 0 H SER A 12 -7.851 -10.616 -5.375 1.00 0.00 H new ATOM 0 HA SER A 12 -8.477 -8.767 -3.147 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.219 -10.812 -3.278 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.559 -9.726 -1.945 1.00 0.00 H new ATOM 0 HG SER A 12 -7.430 -11.846 -1.595 1.00 0.00 H new ATOM 149 N HIS A 13 -6.250 -7.448 -3.543 1.00 0.00 N ATOM 150 CA HIS A 13 -5.285 -6.466 -4.026 1.00 0.00 C ATOM 151 C HIS A 13 -4.036 -6.458 -3.149 1.00 0.00 C ATOM 152 O HIS A 13 -4.128 -6.449 -1.922 1.00 0.00 O ATOM 153 CB HIS A 13 -5.912 -5.073 -4.053 1.00 0.00 C ATOM 154 CG HIS A 13 -6.935 -4.897 -5.134 1.00 0.00 C ATOM 155 ND1 HIS A 13 -6.650 -5.064 -6.473 1.00 0.00 N ATOM 156 CD2 HIS A 13 -8.246 -4.569 -5.067 1.00 0.00 C ATOM 157 CE1 HIS A 13 -7.742 -4.845 -7.183 1.00 0.00 C ATOM 158 NE2 HIS A 13 -8.725 -4.542 -6.354 1.00 0.00 N ATOM 0 H HIS A 13 -6.501 -7.344 -2.560 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.996 -6.744 -5.039 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.378 -4.874 -3.088 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.124 -4.331 -4.185 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.811 -4.366 -4.169 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -7.818 -4.904 -8.259 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -9.684 -4.324 -6.626 1.00 0.00 H new ATOM 166 N GLN A 14 -2.870 -6.461 -3.789 1.00 0.00 N ATOM 167 CA GLN A 14 -1.603 -6.455 -3.067 1.00 0.00 C ATOM 168 C GLN A 14 -0.626 -5.463 -3.690 1.00 0.00 C ATOM 169 O GLN A 14 -0.691 -5.180 -4.887 1.00 0.00 O ATOM 170 CB GLN A 14 -0.991 -7.856 -3.058 1.00 0.00 C ATOM 171 CG GLN A 14 0.212 -7.988 -2.138 1.00 0.00 C ATOM 172 CD GLN A 14 0.877 -9.348 -2.237 1.00 0.00 C ATOM 173 OE1 GLN A 14 0.677 -10.213 -1.385 1.00 0.00 O ATOM 174 NE2 GLN A 14 1.672 -9.543 -3.282 1.00 0.00 N ATOM 0 H GLN A 14 -2.777 -6.468 -4.805 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.800 -6.146 -2.040 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.752 -8.574 -2.753 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.693 -8.120 -4.073 1.00 0.00 H new ATOM 0 HG2 GLN A 14 0.939 -7.214 -2.383 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.102 -7.816 -1.109 1.00 0.00 H new ATOM 0 HE21 GLN A 14 1.809 -8.798 -3.965 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.146 -10.438 -3.402 1.00 0.00 H new ATOM 183 N CYS A 15 0.279 -4.938 -2.871 1.00 0.00 N ATOM 184 CA CYS A 15 1.269 -3.977 -3.341 1.00 0.00 C ATOM 185 C CYS A 15 2.611 -4.659 -3.594 1.00 0.00 C ATOM 186 O CYS A 15 2.961 -5.631 -2.925 1.00 0.00 O ATOM 187 CB CYS A 15 1.442 -2.851 -2.320 1.00 0.00 C ATOM 188 SG CYS A 15 2.738 -1.646 -2.755 1.00 0.00 S ATOM 0 H CYS A 15 0.347 -5.162 -1.878 1.00 0.00 H new ATOM 0 HA CYS A 15 0.912 -3.555 -4.281 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.494 -2.325 -2.211 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.678 -3.288 -1.350 1.00 0.00 H new ATOM 193 N ARG A 16 3.357 -4.142 -4.565 1.00 0.00 N ATOM 194 CA ARG A 16 4.659 -4.701 -4.908 1.00 0.00 C ATOM 195 C ARG A 16 5.785 -3.857 -4.319 1.00 0.00 C ATOM 196 O ARG A 16 6.795 -4.388 -3.856 1.00 0.00 O ATOM 197 CB ARG A 16 4.816 -4.791 -6.427 1.00 0.00 C ATOM 198 CG ARG A 16 5.867 -5.794 -6.873 1.00 0.00 C ATOM 199 CD ARG A 16 5.738 -6.115 -8.354 1.00 0.00 C ATOM 200 NE ARG A 16 6.249 -5.035 -9.194 1.00 0.00 N ATOM 201 CZ ARG A 16 6.312 -5.102 -10.519 1.00 0.00 C ATOM 202 NH1 ARG A 16 5.897 -6.191 -11.152 1.00 0.00 N ATOM 203 NH2 ARG A 16 6.790 -4.078 -11.215 1.00 0.00 N ATOM 0 H ARG A 16 3.082 -3.337 -5.128 1.00 0.00 H new ATOM 0 HA ARG A 16 4.719 -5.703 -4.484 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.857 -5.063 -6.867 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.077 -3.807 -6.816 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.861 -5.395 -6.671 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.767 -6.710 -6.291 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.281 -7.034 -8.575 1.00 0.00 H new ATOM 0 HD3 ARG A 16 4.691 -6.298 -8.596 1.00 0.00 H new ATOM 0 HE ARG A 16 6.575 -4.183 -8.738 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.528 -6.980 -10.621 1.00 0.00 H new ATOM 0 HH12 ARG A 16 5.947 -6.239 -12.170 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.110 -3.238 -10.732 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.838 -4.131 -12.233 1.00 0.00 H new ATOM 217 N GLU A 17 5.604 -2.540 -4.340 1.00 0.00 N ATOM 218 CA GLU A 17 6.606 -1.623 -3.809 1.00 0.00 C ATOM 219 C GLU A 17 7.160 -2.132 -2.481 1.00 0.00 C ATOM 220 O GLU A 17 8.374 -2.223 -2.296 1.00 0.00 O ATOM 221 CB GLU A 17 6.006 -0.228 -3.623 1.00 0.00 C ATOM 222 CG GLU A 17 5.589 0.434 -4.926 1.00 0.00 C ATOM 223 CD GLU A 17 6.771 0.766 -5.815 1.00 0.00 C ATOM 224 OE1 GLU A 17 7.542 1.681 -5.459 1.00 0.00 O ATOM 225 OE2 GLU A 17 6.925 0.111 -6.867 1.00 0.00 O ATOM 0 H GLU A 17 4.774 -2.085 -4.719 1.00 0.00 H new ATOM 0 HA GLU A 17 7.425 -1.565 -4.526 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.138 -0.299 -2.968 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.734 0.407 -3.119 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.909 -0.227 -5.464 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.037 1.348 -4.705 1.00 0.00 H new ATOM 232 N CYS A 18 6.261 -2.461 -1.560 1.00 0.00 N ATOM 233 CA CYS A 18 6.657 -2.960 -0.248 1.00 0.00 C ATOM 234 C CYS A 18 6.377 -4.455 -0.127 1.00 0.00 C ATOM 235 O CYS A 18 7.209 -5.215 0.365 1.00 0.00 O ATOM 236 CB CYS A 18 5.917 -2.200 0.854 1.00 0.00 C ATOM 237 SG CYS A 18 4.124 -2.040 0.572 1.00 0.00 S ATOM 0 H CYS A 18 5.253 -2.391 -1.698 1.00 0.00 H new ATOM 0 HA CYS A 18 7.729 -2.799 -0.134 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.081 -2.709 1.804 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.350 -1.204 0.947 1.00 0.00 H new ATOM 242 N GLY A 19 5.197 -4.869 -0.580 1.00 0.00 N ATOM 243 CA GLY A 19 4.828 -6.271 -0.514 1.00 0.00 C ATOM 244 C GLY A 19 3.853 -6.561 0.610 1.00 0.00 C ATOM 245 O GLY A 19 4.155 -7.337 1.516 1.00 0.00 O ATOM 0 H GLY A 19 4.491 -4.259 -0.991 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.384 -6.572 -1.463 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.726 -6.874 -0.377 1.00 0.00 H new ATOM 249 N GLU A 20 2.681 -5.936 0.551 1.00 0.00 N ATOM 250 CA GLU A 20 1.661 -6.130 1.574 1.00 0.00 C ATOM 251 C GLU A 20 0.267 -6.156 0.953 1.00 0.00 C ATOM 252 O GLU A 20 0.024 -5.531 -0.080 1.00 0.00 O ATOM 253 CB GLU A 20 1.742 -5.021 2.624 1.00 0.00 C ATOM 254 CG GLU A 20 2.800 -5.266 3.688 1.00 0.00 C ATOM 255 CD GLU A 20 2.789 -4.210 4.776 1.00 0.00 C ATOM 256 OE1 GLU A 20 3.156 -3.053 4.484 1.00 0.00 O ATOM 257 OE2 GLU A 20 2.413 -4.541 5.919 1.00 0.00 O ATOM 0 H GLU A 20 2.415 -5.292 -0.194 1.00 0.00 H new ATOM 0 HA GLU A 20 1.844 -7.090 2.056 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.952 -4.075 2.125 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.770 -4.918 3.107 1.00 0.00 H new ATOM 0 HG2 GLU A 20 2.638 -6.246 4.137 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.784 -5.288 3.219 1.00 0.00 H new ATOM 264 N ILE A 21 -0.644 -6.884 1.590 1.00 0.00 N ATOM 265 CA ILE A 21 -2.013 -6.991 1.101 1.00 0.00 C ATOM 266 C ILE A 21 -2.963 -6.137 1.935 1.00 0.00 C ATOM 267 O ILE A 21 -2.733 -5.914 3.123 1.00 0.00 O ATOM 268 CB ILE A 21 -2.504 -8.451 1.118 1.00 0.00 C ATOM 269 CG1 ILE A 21 -1.594 -9.328 0.257 1.00 0.00 C ATOM 270 CG2 ILE A 21 -3.943 -8.532 0.630 1.00 0.00 C ATOM 271 CD1 ILE A 21 -1.762 -10.809 0.515 1.00 0.00 C ATOM 0 H ILE A 21 -0.459 -7.408 2.445 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.010 -6.629 0.073 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.467 -8.819 2.143 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.797 -9.125 -0.795 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.556 -9.051 0.441 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.275 -9.570 0.648 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.582 -7.935 1.281 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.004 -8.149 -0.389 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.086 -11.370 -0.130 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.531 -11.025 1.558 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.791 -11.101 0.303 1.00 0.00 H new ATOM 283 N PHE A 22 -4.033 -5.664 1.304 1.00 0.00 N ATOM 284 CA PHE A 22 -5.019 -4.835 1.987 1.00 0.00 C ATOM 285 C PHE A 22 -6.406 -5.467 1.912 1.00 0.00 C ATOM 286 O PHE A 22 -6.666 -6.323 1.066 1.00 0.00 O ATOM 287 CB PHE A 22 -5.051 -3.434 1.374 1.00 0.00 C ATOM 288 CG PHE A 22 -3.718 -2.742 1.388 1.00 0.00 C ATOM 289 CD1 PHE A 22 -2.779 -2.998 0.402 1.00 0.00 C ATOM 290 CD2 PHE A 22 -3.403 -1.837 2.389 1.00 0.00 C ATOM 291 CE1 PHE A 22 -1.551 -2.363 0.413 1.00 0.00 C ATOM 292 CE2 PHE A 22 -2.177 -1.199 2.405 1.00 0.00 C ATOM 293 CZ PHE A 22 -1.250 -1.463 1.416 1.00 0.00 C ATOM 0 H PHE A 22 -4.239 -5.841 0.321 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.730 -4.759 3.035 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.404 -3.504 0.345 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.773 -2.825 1.918 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.009 -3.702 -0.384 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.124 -1.628 3.166 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.828 -2.571 -0.362 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.944 -0.495 3.190 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.291 -0.966 1.427 1.00 0.00 H new ATOM 303 N PHE A 23 -7.293 -5.040 2.805 1.00 0.00 N ATOM 304 CA PHE A 23 -8.653 -5.564 2.842 1.00 0.00 C ATOM 305 C PHE A 23 -9.587 -4.716 1.983 1.00 0.00 C ATOM 306 O PHE A 23 -10.329 -5.239 1.153 1.00 0.00 O ATOM 307 CB PHE A 23 -9.166 -5.608 4.283 1.00 0.00 C ATOM 308 CG PHE A 23 -8.320 -6.450 5.195 1.00 0.00 C ATOM 309 CD1 PHE A 23 -8.016 -7.761 4.865 1.00 0.00 C ATOM 310 CD2 PHE A 23 -7.828 -5.930 6.381 1.00 0.00 C ATOM 311 CE1 PHE A 23 -7.239 -8.538 5.703 1.00 0.00 C ATOM 312 CE2 PHE A 23 -7.050 -6.702 7.223 1.00 0.00 C ATOM 313 CZ PHE A 23 -6.754 -8.008 6.883 1.00 0.00 C ATOM 0 H PHE A 23 -7.094 -4.333 3.512 1.00 0.00 H new ATOM 0 HA PHE A 23 -8.637 -6.576 2.438 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -9.210 -4.592 4.676 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -10.185 -5.995 4.286 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -8.390 -8.180 3.943 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -8.055 -4.909 6.651 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.011 -9.559 5.436 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.674 -6.285 8.146 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.145 -8.613 7.538 1.00 0.00 H new ATOM 323 N GLN A 24 -9.543 -3.404 2.192 1.00 0.00 N ATOM 324 CA GLN A 24 -10.386 -2.483 1.438 1.00 0.00 C ATOM 325 C GLN A 24 -9.634 -1.913 0.240 1.00 0.00 C ATOM 326 O GLN A 24 -8.452 -2.197 0.044 1.00 0.00 O ATOM 327 CB GLN A 24 -10.869 -1.346 2.340 1.00 0.00 C ATOM 328 CG GLN A 24 -11.794 -1.805 3.456 1.00 0.00 C ATOM 329 CD GLN A 24 -13.157 -2.231 2.946 1.00 0.00 C ATOM 330 OE1 GLN A 24 -13.312 -2.587 1.778 1.00 0.00 O ATOM 331 NE2 GLN A 24 -14.154 -2.197 3.823 1.00 0.00 N ATOM 0 H GLN A 24 -8.934 -2.955 2.876 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.249 -3.038 1.071 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.004 -0.849 2.778 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.388 -0.606 1.731 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.332 -2.638 3.986 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.916 -0.997 4.177 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.980 -1.895 4.782 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.094 -2.473 3.538 1.00 0.00 H new ATOM 340 N TYR A 25 -10.326 -1.108 -0.558 1.00 0.00 N ATOM 341 CA TYR A 25 -9.724 -0.500 -1.739 1.00 0.00 C ATOM 342 C TYR A 25 -9.059 0.827 -1.389 1.00 0.00 C ATOM 343 O TYR A 25 -7.932 1.099 -1.804 1.00 0.00 O ATOM 344 CB TYR A 25 -10.782 -0.283 -2.822 1.00 0.00 C ATOM 345 CG TYR A 25 -10.212 -0.218 -4.221 1.00 0.00 C ATOM 346 CD1 TYR A 25 -9.609 -1.329 -4.799 1.00 0.00 C ATOM 347 CD2 TYR A 25 -10.275 0.953 -4.965 1.00 0.00 C ATOM 348 CE1 TYR A 25 -9.086 -1.275 -6.076 1.00 0.00 C ATOM 349 CE2 TYR A 25 -9.756 1.017 -6.243 1.00 0.00 C ATOM 350 CZ TYR A 25 -9.162 -0.100 -6.795 1.00 0.00 C ATOM 351 OH TYR A 25 -8.643 -0.040 -8.068 1.00 0.00 O ATOM 0 H TYR A 25 -11.304 -0.861 -0.409 1.00 0.00 H new ATOM 0 HA TYR A 25 -8.961 -1.180 -2.117 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -11.511 -1.092 -2.773 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -11.318 0.643 -2.614 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -9.548 -2.251 -4.240 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.738 1.829 -4.536 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.620 -2.148 -6.509 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -9.815 1.936 -6.807 1.00 0.00 H new ATOM 0 HH TYR A 25 -8.780 0.858 -8.435 1.00 0.00 H new ATOM 361 N VAL A 26 -9.765 1.652 -0.622 1.00 0.00 N ATOM 362 CA VAL A 26 -9.244 2.951 -0.213 1.00 0.00 C ATOM 363 C VAL A 26 -7.895 2.808 0.481 1.00 0.00 C ATOM 364 O VAL A 26 -7.015 3.656 0.331 1.00 0.00 O ATOM 365 CB VAL A 26 -10.222 3.676 0.731 1.00 0.00 C ATOM 366 CG1 VAL A 26 -9.662 5.028 1.144 1.00 0.00 C ATOM 367 CG2 VAL A 26 -11.583 3.832 0.071 1.00 0.00 C ATOM 0 H VAL A 26 -10.700 1.444 -0.271 1.00 0.00 H new ATOM 0 HA VAL A 26 -9.121 3.543 -1.120 1.00 0.00 H new ATOM 0 HB VAL A 26 -10.347 3.072 1.630 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -10.367 5.525 1.811 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -8.712 4.886 1.660 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.505 5.643 0.258 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.261 4.346 0.752 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -11.479 4.414 -0.845 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -11.986 2.848 -0.168 1.00 0.00 H new ATOM 377 N SER A 27 -7.738 1.729 1.242 1.00 0.00 N ATOM 378 CA SER A 27 -6.496 1.476 1.963 1.00 0.00 C ATOM 379 C SER A 27 -5.332 1.295 0.993 1.00 0.00 C ATOM 380 O SER A 27 -4.167 1.415 1.374 1.00 0.00 O ATOM 381 CB SER A 27 -6.638 0.234 2.845 1.00 0.00 C ATOM 382 OG SER A 27 -5.630 0.198 3.840 1.00 0.00 O ATOM 0 H SER A 27 -8.455 1.016 1.375 1.00 0.00 H new ATOM 0 HA SER A 27 -6.289 2.340 2.595 1.00 0.00 H new ATOM 0 HB2 SER A 27 -7.620 0.230 3.318 1.00 0.00 H new ATOM 0 HB3 SER A 27 -6.577 -0.663 2.228 1.00 0.00 H new ATOM 0 HG SER A 27 -5.743 -0.604 4.391 1.00 0.00 H new ATOM 388 N LEU A 28 -5.656 1.007 -0.262 1.00 0.00 N ATOM 389 CA LEU A 28 -4.638 0.809 -1.289 1.00 0.00 C ATOM 390 C LEU A 28 -4.328 2.118 -2.007 1.00 0.00 C ATOM 391 O LEU A 28 -3.222 2.649 -1.900 1.00 0.00 O ATOM 392 CB LEU A 28 -5.101 -0.243 -2.298 1.00 0.00 C ATOM 393 CG LEU A 28 -4.221 -0.419 -3.536 1.00 0.00 C ATOM 394 CD1 LEU A 28 -2.857 -0.969 -3.147 1.00 0.00 C ATOM 395 CD2 LEU A 28 -4.898 -1.332 -4.547 1.00 0.00 C ATOM 0 H LEU A 28 -6.615 0.905 -0.594 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.728 0.459 -0.801 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.169 -1.203 -1.786 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.108 0.016 -2.626 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.078 0.558 -3.998 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.244 -1.088 -4.041 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.368 -0.277 -2.461 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.980 -1.936 -2.660 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.257 -1.445 -5.421 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.072 -2.309 -4.096 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.851 -0.897 -4.850 1.00 0.00 H new ATOM 407 N ILE A 29 -5.311 2.634 -2.737 1.00 0.00 N ATOM 408 CA ILE A 29 -5.144 3.883 -3.469 1.00 0.00 C ATOM 409 C ILE A 29 -4.490 4.949 -2.597 1.00 0.00 C ATOM 410 O ILE A 29 -3.781 5.823 -3.095 1.00 0.00 O ATOM 411 CB ILE A 29 -6.492 4.416 -3.988 1.00 0.00 C ATOM 412 CG1 ILE A 29 -6.265 5.460 -5.084 1.00 0.00 C ATOM 413 CG2 ILE A 29 -7.303 5.008 -2.845 1.00 0.00 C ATOM 414 CD1 ILE A 29 -7.528 5.847 -5.821 1.00 0.00 C ATOM 0 H ILE A 29 -6.232 2.206 -2.837 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.497 3.666 -4.319 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.054 3.585 -4.415 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.826 6.353 -4.639 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.541 5.072 -5.800 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.253 5.381 -3.228 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.490 4.239 -2.095 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.747 5.829 -2.392 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.292 6.590 -6.583 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.957 4.965 -6.296 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -8.247 6.266 -5.116 1.00 0.00 H new ATOM 426 N GLU A 30 -4.732 4.868 -1.292 1.00 0.00 N ATOM 427 CA GLU A 30 -4.165 5.826 -0.350 1.00 0.00 C ATOM 428 C GLU A 30 -2.734 5.447 0.018 1.00 0.00 C ATOM 429 O GLU A 30 -1.842 6.295 0.045 1.00 0.00 O ATOM 430 CB GLU A 30 -5.025 5.902 0.913 1.00 0.00 C ATOM 431 CG GLU A 30 -6.385 6.541 0.687 1.00 0.00 C ATOM 432 CD GLU A 30 -6.305 8.049 0.546 1.00 0.00 C ATOM 433 OE1 GLU A 30 -5.253 8.548 0.096 1.00 0.00 O ATOM 434 OE2 GLU A 30 -7.296 8.729 0.886 1.00 0.00 O ATOM 0 H GLU A 30 -5.316 4.150 -0.864 1.00 0.00 H new ATOM 0 HA GLU A 30 -4.150 6.804 -0.831 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.167 4.896 1.307 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.489 6.469 1.674 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -6.836 6.119 -0.211 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -7.042 6.292 1.520 1.00 0.00 H new ATOM 441 N HIS A 31 -2.522 4.165 0.300 1.00 0.00 N ATOM 442 CA HIS A 31 -1.199 3.671 0.666 1.00 0.00 C ATOM 443 C HIS A 31 -0.175 4.009 -0.414 1.00 0.00 C ATOM 444 O HIS A 31 0.925 4.472 -0.115 1.00 0.00 O ATOM 445 CB HIS A 31 -1.240 2.160 0.891 1.00 0.00 C ATOM 446 CG HIS A 31 0.078 1.484 0.666 1.00 0.00 C ATOM 447 ND1 HIS A 31 1.188 1.721 1.448 1.00 0.00 N ATOM 448 CD2 HIS A 31 0.459 0.574 -0.260 1.00 0.00 C ATOM 449 CE1 HIS A 31 2.196 0.987 1.013 1.00 0.00 C ATOM 450 NE2 HIS A 31 1.779 0.281 -0.023 1.00 0.00 N ATOM 0 H HIS A 31 -3.249 3.450 0.282 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.899 4.161 1.593 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.571 1.962 1.910 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.982 1.722 0.224 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.225 2.363 2.239 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.160 0.156 -1.040 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.191 0.967 1.432 1.00 0.00 H new ATOM 458 N GLN A 32 -0.546 3.773 -1.668 1.00 0.00 N ATOM 459 CA GLN A 32 0.342 4.051 -2.791 1.00 0.00 C ATOM 460 C GLN A 32 1.016 5.410 -2.629 1.00 0.00 C ATOM 461 O GLN A 32 2.211 5.556 -2.887 1.00 0.00 O ATOM 462 CB GLN A 32 -0.438 4.009 -4.107 1.00 0.00 C ATOM 463 CG GLN A 32 -0.883 2.612 -4.506 1.00 0.00 C ATOM 464 CD GLN A 32 -1.758 2.609 -5.744 1.00 0.00 C ATOM 465 OE1 GLN A 32 -2.984 2.540 -5.653 1.00 0.00 O ATOM 466 NE2 GLN A 32 -1.131 2.686 -6.912 1.00 0.00 N ATOM 0 H GLN A 32 -1.454 3.391 -1.932 1.00 0.00 H new ATOM 0 HA GLN A 32 1.115 3.283 -2.810 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.315 4.650 -4.020 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.183 4.424 -4.901 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.004 1.992 -4.685 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.429 2.159 -3.679 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.113 2.742 -6.942 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.667 2.690 -7.780 1.00 0.00 H new ATOM 475 N VAL A 33 0.242 6.402 -2.200 1.00 0.00 N ATOM 476 CA VAL A 33 0.764 7.748 -2.003 1.00 0.00 C ATOM 477 C VAL A 33 2.076 7.721 -1.227 1.00 0.00 C ATOM 478 O VAL A 33 3.071 8.313 -1.646 1.00 0.00 O ATOM 479 CB VAL A 33 -0.245 8.638 -1.253 1.00 0.00 C ATOM 480 CG1 VAL A 33 0.334 10.025 -1.020 1.00 0.00 C ATOM 481 CG2 VAL A 33 -1.556 8.720 -2.021 1.00 0.00 C ATOM 0 H VAL A 33 -0.749 6.298 -1.982 1.00 0.00 H new ATOM 0 HA VAL A 33 0.940 8.167 -2.994 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.447 8.188 -0.281 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.394 10.639 -0.489 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.244 9.944 -0.425 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.568 10.488 -1.979 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.257 9.353 -1.477 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.374 9.146 -3.008 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.977 7.721 -2.129 1.00 0.00 H new ATOM 491 N LEU A 34 2.071 7.029 -0.092 1.00 0.00 N ATOM 492 CA LEU A 34 3.261 6.923 0.744 1.00 0.00 C ATOM 493 C LEU A 34 4.504 6.676 -0.106 1.00 0.00 C ATOM 494 O LEU A 34 5.477 7.428 -0.034 1.00 0.00 O ATOM 495 CB LEU A 34 3.094 5.794 1.763 1.00 0.00 C ATOM 496 CG LEU A 34 2.249 6.122 2.995 1.00 0.00 C ATOM 497 CD1 LEU A 34 1.962 4.861 3.795 1.00 0.00 C ATOM 498 CD2 LEU A 34 2.950 7.158 3.862 1.00 0.00 C ATOM 0 H LEU A 34 1.256 6.533 0.270 1.00 0.00 H new ATOM 0 HA LEU A 34 3.387 7.867 1.274 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.646 4.938 1.257 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.084 5.484 2.098 1.00 0.00 H new ATOM 0 HG LEU A 34 1.300 6.540 2.661 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.360 5.113 4.668 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.418 4.151 3.172 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.902 4.414 4.119 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.334 7.379 4.734 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.914 6.767 4.188 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.104 8.070 3.286 1.00 0.00 H new ATOM 510 N HIS A 35 4.463 5.620 -0.911 1.00 0.00 N ATOM 511 CA HIS A 35 5.585 5.276 -1.778 1.00 0.00 C ATOM 512 C HIS A 35 5.963 6.453 -2.671 1.00 0.00 C ATOM 513 O HIS A 35 7.127 6.848 -2.734 1.00 0.00 O ATOM 514 CB HIS A 35 5.239 4.059 -2.637 1.00 0.00 C ATOM 515 CG HIS A 35 5.263 2.766 -1.881 1.00 0.00 C ATOM 516 ND1 HIS A 35 6.326 2.374 -1.095 1.00 0.00 N ATOM 517 CD2 HIS A 35 4.346 1.774 -1.794 1.00 0.00 C ATOM 518 CE1 HIS A 35 6.062 1.196 -0.558 1.00 0.00 C ATOM 519 NE2 HIS A 35 4.867 0.810 -0.966 1.00 0.00 N ATOM 0 H HIS A 35 3.666 4.988 -0.982 1.00 0.00 H new ATOM 0 HA HIS A 35 6.439 5.034 -1.146 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.248 4.199 -3.069 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.943 3.998 -3.467 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.182 2.910 -0.951 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.384 1.746 -2.284 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.713 0.643 0.103 1.00 0.00 H new ATOM 527 N MET A 36 4.971 7.009 -3.360 1.00 0.00 N ATOM 528 CA MET A 36 5.200 8.141 -4.250 1.00 0.00 C ATOM 529 C MET A 36 5.882 9.287 -3.507 1.00 0.00 C ATOM 530 O MET A 36 5.264 9.958 -2.682 1.00 0.00 O ATOM 531 CB MET A 36 3.877 8.622 -4.849 1.00 0.00 C ATOM 532 CG MET A 36 3.990 9.946 -5.588 1.00 0.00 C ATOM 533 SD MET A 36 5.140 9.872 -6.974 1.00 0.00 S ATOM 534 CE MET A 36 4.791 11.429 -7.788 1.00 0.00 C ATOM 0 H MET A 36 4.002 6.694 -3.319 1.00 0.00 H new ATOM 0 HA MET A 36 5.856 7.811 -5.055 1.00 0.00 H new ATOM 0 HB2 MET A 36 3.501 7.863 -5.535 1.00 0.00 H new ATOM 0 HB3 MET A 36 3.141 8.722 -4.051 1.00 0.00 H new ATOM 0 HG2 MET A 36 3.006 10.239 -5.953 1.00 0.00 H new ATOM 0 HG3 MET A 36 4.315 10.719 -4.892 1.00 0.00 H new ATOM 0 HE1 MET A 36 5.426 11.530 -8.668 1.00 0.00 H new ATOM 0 HE2 MET A 36 3.744 11.454 -8.091 1.00 0.00 H new ATOM 0 HE3 MET A 36 4.990 12.251 -7.101 1.00 0.00 H new ATOM 544 N GLY A 37 7.159 9.504 -3.807 1.00 0.00 N ATOM 545 CA GLY A 37 7.902 10.568 -3.158 1.00 0.00 C ATOM 546 C GLY A 37 7.845 11.870 -3.933 1.00 0.00 C ATOM 547 O GLY A 37 7.122 11.979 -4.922 1.00 0.00 O ATOM 0 H GLY A 37 7.692 8.962 -4.487 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.503 10.727 -2.156 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.942 10.263 -3.042 1.00 0.00 H new ATOM 551 N GLN A 38 8.609 12.860 -3.480 1.00 0.00 N ATOM 552 CA GLN A 38 8.639 14.161 -4.137 1.00 0.00 C ATOM 553 C GLN A 38 9.804 14.249 -5.118 1.00 0.00 C ATOM 554 O GLN A 38 10.878 14.747 -4.780 1.00 0.00 O ATOM 555 CB GLN A 38 8.747 15.278 -3.097 1.00 0.00 C ATOM 556 CG GLN A 38 7.404 15.732 -2.550 1.00 0.00 C ATOM 557 CD GLN A 38 6.564 14.579 -2.036 1.00 0.00 C ATOM 558 OE1 GLN A 38 5.879 13.895 -2.945 1.00 0.00 O flip ATOM 559 NE2 GLN A 38 6.530 14.307 -0.836 1.00 0.00 N flip ATOM 0 H GLN A 38 9.214 12.786 -2.662 1.00 0.00 H new ATOM 0 HA GLN A 38 7.710 14.281 -4.694 1.00 0.00 H new ATOM 0 HB2 GLN A 38 9.369 14.935 -2.271 1.00 0.00 H new ATOM 0 HB3 GLN A 38 9.255 16.132 -3.545 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.567 16.446 -1.743 1.00 0.00 H new ATOM 0 HG3 GLN A 38 6.855 16.256 -3.333 1.00 0.00 H new ATOM 0 HE21 GLN A 38 7.073 14.860 -0.172 1.00 0.00 H new ATOM 0 HE22 GLN A 38 5.959 13.529 -0.505 1.00 0.00 H new ATOM 568 N LYS A 39 9.585 13.761 -6.334 1.00 0.00 N ATOM 569 CA LYS A 39 10.616 13.784 -7.365 1.00 0.00 C ATOM 570 C LYS A 39 10.226 14.722 -8.503 1.00 0.00 C ATOM 571 O LYS A 39 9.199 14.531 -9.153 1.00 0.00 O ATOM 572 CB LYS A 39 10.852 12.374 -7.911 1.00 0.00 C ATOM 573 CG LYS A 39 12.106 12.253 -8.759 1.00 0.00 C ATOM 574 CD LYS A 39 11.823 12.561 -10.220 1.00 0.00 C ATOM 575 CE LYS A 39 11.132 11.396 -10.912 1.00 0.00 C ATOM 576 NZ LYS A 39 11.169 11.531 -12.395 1.00 0.00 N ATOM 0 H LYS A 39 8.702 13.344 -6.630 1.00 0.00 H new ATOM 0 HA LYS A 39 11.538 14.151 -6.914 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.919 11.677 -7.076 1.00 0.00 H new ATOM 0 HB3 LYS A 39 9.990 12.075 -8.507 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.868 12.936 -8.383 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.510 11.245 -8.670 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.197 13.451 -10.291 1.00 0.00 H new ATOM 0 HD3 LYS A 39 12.758 12.787 -10.733 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.614 10.463 -10.620 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.096 11.338 -10.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.688 10.718 -12.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 10.687 12.409 -12.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.158 11.561 -12.716 1.00 0.00 H new ATOM 590 N ASN A 40 11.053 15.736 -8.738 1.00 0.00 N ATOM 591 CA ASN A 40 10.794 16.703 -9.799 1.00 0.00 C ATOM 592 C ASN A 40 10.841 16.034 -11.169 1.00 0.00 C ATOM 593 O ASN A 40 11.832 15.396 -11.526 1.00 0.00 O ATOM 594 CB ASN A 40 11.816 17.841 -9.739 1.00 0.00 C ATOM 595 CG ASN A 40 13.102 17.502 -10.468 1.00 0.00 C ATOM 596 OD1 ASN A 40 13.799 16.552 -10.110 1.00 0.00 O ATOM 597 ND2 ASN A 40 13.422 18.280 -11.495 1.00 0.00 N ATOM 0 H ASN A 40 11.907 15.909 -8.209 1.00 0.00 H new ATOM 0 HA ASN A 40 9.795 17.111 -9.649 1.00 0.00 H new ATOM 0 HB2 ASN A 40 11.381 18.740 -10.175 1.00 0.00 H new ATOM 0 HB3 ASN A 40 12.041 18.069 -8.697 1.00 0.00 H new ATOM 0 HD21 ASN A 40 14.276 18.101 -12.023 1.00 0.00 H new ATOM 0 HD22 ASN A 40 12.814 19.056 -11.756 1.00 0.00 H new ATOM 604 N SER A 41 9.763 16.184 -11.932 1.00 0.00 N ATOM 605 CA SER A 41 9.679 15.592 -13.262 1.00 0.00 C ATOM 606 C SER A 41 9.935 16.640 -14.340 1.00 0.00 C ATOM 607 O SER A 41 10.047 17.830 -14.051 1.00 0.00 O ATOM 608 CB SER A 41 8.306 14.951 -13.472 1.00 0.00 C ATOM 609 OG SER A 41 7.270 15.909 -13.333 1.00 0.00 O ATOM 0 H SER A 41 8.936 16.711 -11.652 1.00 0.00 H new ATOM 0 HA SER A 41 10.447 14.822 -13.340 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.259 14.501 -14.464 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.162 14.147 -12.750 1.00 0.00 H new ATOM 0 HG SER A 41 6.402 15.475 -13.473 1.00 0.00 H new ATOM 615 N GLY A 42 10.027 16.187 -15.587 1.00 0.00 N ATOM 616 CA GLY A 42 10.270 17.097 -16.691 1.00 0.00 C ATOM 617 C GLY A 42 9.173 18.133 -16.839 1.00 0.00 C ATOM 618 O GLY A 42 8.087 18.004 -16.274 1.00 0.00 O ATOM 0 H GLY A 42 9.938 15.206 -15.852 1.00 0.00 H new ATOM 0 HA2 GLY A 42 11.224 17.602 -16.539 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.355 16.527 -17.616 1.00 0.00 H new ATOM 622 N PRO A 43 9.455 19.191 -17.614 1.00 0.00 N ATOM 623 CA PRO A 43 8.497 20.275 -17.852 1.00 0.00 C ATOM 624 C PRO A 43 7.321 19.831 -18.716 1.00 0.00 C ATOM 625 O PRO A 43 7.488 19.053 -19.655 1.00 0.00 O ATOM 626 CB PRO A 43 9.330 21.330 -18.584 1.00 0.00 C ATOM 627 CG PRO A 43 10.426 20.561 -19.238 1.00 0.00 C ATOM 628 CD PRO A 43 10.729 19.411 -18.319 1.00 0.00 C ATOM 0 HA PRO A 43 8.049 20.633 -16.925 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.731 21.868 -19.319 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.726 22.072 -17.891 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.120 20.205 -20.222 1.00 0.00 H new ATOM 0 HG3 PRO A 43 11.307 21.186 -19.385 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.040 18.525 -18.873 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.535 19.652 -17.626 1.00 0.00 H new ATOM 636 N SER A 44 6.133 20.331 -18.393 1.00 0.00 N ATOM 637 CA SER A 44 4.929 19.983 -19.138 1.00 0.00 C ATOM 638 C SER A 44 4.283 21.227 -19.739 1.00 0.00 C ATOM 639 O SER A 44 4.477 22.340 -19.249 1.00 0.00 O ATOM 640 CB SER A 44 3.930 19.266 -18.227 1.00 0.00 C ATOM 641 OG SER A 44 4.233 17.886 -18.124 1.00 0.00 O ATOM 0 H SER A 44 5.978 20.979 -17.620 1.00 0.00 H new ATOM 0 HA SER A 44 5.215 19.315 -19.950 1.00 0.00 H new ATOM 0 HB2 SER A 44 3.946 19.720 -17.236 1.00 0.00 H new ATOM 0 HB3 SER A 44 2.921 19.392 -18.619 1.00 0.00 H new ATOM 0 HG SER A 44 3.581 17.451 -17.535 1.00 0.00 H new ATOM 647 N SER A 45 3.515 21.031 -20.806 1.00 0.00 N ATOM 648 CA SER A 45 2.843 22.137 -21.478 1.00 0.00 C ATOM 649 C SER A 45 1.423 22.312 -20.949 1.00 0.00 C ATOM 650 O SER A 45 0.523 21.546 -21.290 1.00 0.00 O ATOM 651 CB SER A 45 2.811 21.899 -22.989 1.00 0.00 C ATOM 652 OG SER A 45 2.249 23.008 -23.669 1.00 0.00 O ATOM 0 H SER A 45 3.343 20.117 -21.224 1.00 0.00 H new ATOM 0 HA SER A 45 3.403 23.049 -21.273 1.00 0.00 H new ATOM 0 HB2 SER A 45 3.823 21.720 -23.353 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.230 21.003 -23.207 1.00 0.00 H new ATOM 0 HG SER A 45 2.242 22.831 -24.633 1.00 0.00 H new ATOM 658 N GLY A 46 1.231 23.328 -20.113 1.00 0.00 N ATOM 659 CA GLY A 46 -0.081 23.587 -19.549 1.00 0.00 C ATOM 660 C GLY A 46 -0.019 24.465 -18.315 1.00 0.00 C ATOM 661 O GLY A 46 0.854 25.327 -18.237 1.00 0.00 O ATOM 0 H GLY A 46 1.961 23.976 -19.816 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -0.708 24.066 -20.301 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -0.557 22.640 -19.294 1.00 0.00 H new TER 665 GLY A 46 HETATM 666 ZN ZN A 181 3.380 -0.557 -0.883 1.00 0.00 ZN