USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 431 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 101 ZNZN :(H bumps) USER MOD Set 1.1: A 38 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 41 MET CE :methyl -174:sc= -0.392 (180deg=-0.441) USER MOD Set 2.1: A 21 GLN : amide:sc= 0.411 K(o=0.49,f=-1.5) USER MOD Set 2.2: A 27 ASN : amide:sc= 0.0784 K(o=0.49,f=-2.9!) USER MOD Set 3.1: A 1 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 2 HIS : no HD1:sc= -0.0374 X(o=-0.037,f=-0.0032) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 MET CE :methyl 163:sc= -0.0675 (180deg=-0.403) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.402 X(o=-0.4,f=-0.27) USER MOD Single : A 25 SER OG : rot -37:sc= -0.23 USER MOD Single : A 28 GLN :FLIP amide:sc= 0 F(o=-0.6,f=0) USER MOD Single : A 32 GLN : amide:sc= -1.05 K(o=-1.1,f=-6.3!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 68:sc= 0.889 USER MOD Single : A 55 LYS NZ :NH3+ -171:sc=-0.00643 (180deg=-0.106) USER MOD Single : A 59 SER OG : rot -64:sc= 0.279 USER MOD Single : A 61 LYS NZ :NH3+ 154:sc= -1.55! (180deg=-2.93!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.431 2.515 1.287 1.00 0.00 N ATOM 2 CA SER A 1 3.521 1.106 1.737 1.00 0.00 C ATOM 3 C SER A 1 4.644 0.395 0.970 1.00 0.00 C ATOM 4 O SER A 1 5.647 -0.027 1.568 1.00 0.00 O ATOM 5 CB SER A 1 2.157 0.396 1.543 1.00 0.00 C ATOM 6 OG SER A 1 2.177 -0.929 2.043 1.00 0.00 O ATOM 0 H1 SER A 1 2.670 2.997 1.806 1.00 0.00 H new ATOM 0 H2 SER A 1 4.334 2.996 1.470 1.00 0.00 H new ATOM 0 H3 SER A 1 3.225 2.541 0.268 1.00 0.00 H new ATOM 0 HA SER A 1 3.760 1.072 2.800 1.00 0.00 H new ATOM 0 HB2 SER A 1 1.377 0.964 2.050 1.00 0.00 H new ATOM 0 HB3 SER A 1 1.903 0.381 0.483 1.00 0.00 H new ATOM 0 HG SER A 1 1.300 -1.344 1.905 1.00 0.00 H new ATOM 14 N HIS A 2 4.472 0.282 -0.363 1.00 0.00 N ATOM 15 CA HIS A 2 5.496 -0.264 -1.267 1.00 0.00 C ATOM 16 C HIS A 2 5.211 0.189 -2.713 1.00 0.00 C ATOM 17 O HIS A 2 4.090 0.039 -3.213 1.00 0.00 O ATOM 18 CB HIS A 2 5.609 -1.821 -1.154 1.00 0.00 C ATOM 19 CG HIS A 2 4.376 -2.619 -1.528 1.00 0.00 C ATOM 20 ND1 HIS A 2 4.418 -3.745 -2.323 1.00 0.00 N ATOM 21 CD2 HIS A 2 3.071 -2.472 -1.166 1.00 0.00 C ATOM 22 CE1 HIS A 2 3.176 -4.235 -2.413 1.00 0.00 C ATOM 23 NE2 HIS A 2 2.322 -3.501 -1.729 1.00 0.00 N ATOM 0 H HIS A 2 3.617 0.568 -0.840 1.00 0.00 H new ATOM 0 HA HIS A 2 6.466 0.132 -0.966 1.00 0.00 H new ATOM 0 HB2 HIS A 2 6.433 -2.150 -1.787 1.00 0.00 H new ATOM 0 HB3 HIS A 2 5.877 -2.070 -0.127 1.00 0.00 H new ATOM 0 HD2 HIS A 2 2.680 -1.682 -0.541 1.00 0.00 H new ATOM 0 HE1 HIS A 2 2.908 -5.118 -2.974 1.00 0.00 H new ATOM 0 HE2 HIS A 2 1.318 -3.655 -1.632 1.00 0.00 H new ATOM 31 N MET A 3 6.235 0.778 -3.357 1.00 0.00 N ATOM 32 CA MET A 3 6.171 1.252 -4.758 1.00 0.00 C ATOM 33 C MET A 3 7.074 0.368 -5.635 1.00 0.00 C ATOM 34 O MET A 3 7.668 0.846 -6.613 1.00 0.00 O ATOM 35 CB MET A 3 6.613 2.749 -4.836 1.00 0.00 C ATOM 36 CG MET A 3 5.772 3.731 -3.998 1.00 0.00 C ATOM 37 SD MET A 3 5.989 3.538 -2.209 1.00 0.00 S ATOM 38 CE MET A 3 7.709 4.012 -1.995 1.00 0.00 C ATOM 0 H MET A 3 7.141 0.941 -2.918 1.00 0.00 H new ATOM 0 HA MET A 3 5.147 1.181 -5.124 1.00 0.00 H new ATOM 0 HB2 MET A 3 7.652 2.821 -4.514 1.00 0.00 H new ATOM 0 HB3 MET A 3 6.580 3.066 -5.878 1.00 0.00 H new ATOM 0 HG2 MET A 3 6.035 4.751 -4.278 1.00 0.00 H new ATOM 0 HG3 MET A 3 4.719 3.594 -4.244 1.00 0.00 H new ATOM 0 HE1 MET A 3 7.898 4.233 -0.944 1.00 0.00 H new ATOM 0 HE2 MET A 3 8.354 3.194 -2.316 1.00 0.00 H new ATOM 0 HE3 MET A 3 7.920 4.897 -2.595 1.00 0.00 H new ATOM 48 N CYS A 4 7.119 -0.942 -5.295 1.00 0.00 N ATOM 49 CA CYS A 4 8.027 -1.952 -5.905 1.00 0.00 C ATOM 50 C CYS A 4 9.515 -1.668 -5.513 1.00 0.00 C ATOM 51 O CYS A 4 9.851 -0.539 -5.127 1.00 0.00 O ATOM 52 CB CYS A 4 7.874 -2.007 -7.461 1.00 0.00 C ATOM 53 SG CYS A 4 6.228 -1.581 -8.118 1.00 0.00 S ATOM 0 H CYS A 4 6.514 -1.338 -4.575 1.00 0.00 H new ATOM 0 HA CYS A 4 7.740 -2.926 -5.510 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.606 -1.330 -7.902 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.128 -3.013 -7.796 1.00 0.00 H new ATOM 58 N PRO A 5 10.434 -2.689 -5.555 1.00 0.00 N ATOM 59 CA PRO A 5 11.908 -2.445 -5.515 1.00 0.00 C ATOM 60 C PRO A 5 12.429 -1.810 -6.840 1.00 0.00 C ATOM 61 O PRO A 5 13.260 -2.399 -7.555 1.00 0.00 O ATOM 62 CB PRO A 5 12.509 -3.865 -5.269 1.00 0.00 C ATOM 63 CG PRO A 5 11.350 -4.713 -4.834 1.00 0.00 C ATOM 64 CD PRO A 5 10.139 -4.141 -5.533 1.00 0.00 C ATOM 0 HA PRO A 5 12.195 -1.731 -4.743 1.00 0.00 H new ATOM 0 HB2 PRO A 5 12.968 -4.261 -6.175 1.00 0.00 H new ATOM 0 HB3 PRO A 5 13.285 -3.837 -4.504 1.00 0.00 H new ATOM 0 HG2 PRO A 5 11.504 -5.757 -5.109 1.00 0.00 H new ATOM 0 HG3 PRO A 5 11.228 -4.683 -3.751 1.00 0.00 H new ATOM 0 HD2 PRO A 5 10.022 -4.546 -6.538 1.00 0.00 H new ATOM 0 HD3 PRO A 5 9.218 -4.359 -4.992 1.00 0.00 H new ATOM 72 N ALA A 6 11.902 -0.613 -7.158 1.00 0.00 N ATOM 73 CA ALA A 6 12.247 0.152 -8.361 1.00 0.00 C ATOM 74 C ALA A 6 11.958 1.633 -8.082 1.00 0.00 C ATOM 75 O ALA A 6 10.793 2.034 -7.968 1.00 0.00 O ATOM 76 CB ALA A 6 11.451 -0.352 -9.580 1.00 0.00 C ATOM 0 H ALA A 6 11.211 -0.145 -6.571 1.00 0.00 H new ATOM 0 HA ALA A 6 13.303 0.021 -8.598 1.00 0.00 H new ATOM 0 HB1 ALA A 6 11.724 0.231 -10.459 1.00 0.00 H new ATOM 0 HB2 ALA A 6 11.681 -1.403 -9.755 1.00 0.00 H new ATOM 0 HB3 ALA A 6 10.384 -0.241 -9.389 1.00 0.00 H new ATOM 82 N VAL A 7 13.033 2.427 -7.935 1.00 0.00 N ATOM 83 CA VAL A 7 12.956 3.886 -7.713 1.00 0.00 C ATOM 84 C VAL A 7 12.392 4.619 -8.955 1.00 0.00 C ATOM 85 O VAL A 7 11.938 5.764 -8.863 1.00 0.00 O ATOM 86 CB VAL A 7 14.371 4.462 -7.328 1.00 0.00 C ATOM 87 CG1 VAL A 7 14.877 3.826 -6.011 1.00 0.00 C ATOM 88 CG2 VAL A 7 15.406 4.265 -8.471 1.00 0.00 C ATOM 0 H VAL A 7 13.989 2.073 -7.967 1.00 0.00 H new ATOM 0 HA VAL A 7 12.270 4.060 -6.884 1.00 0.00 H new ATOM 0 HB VAL A 7 14.259 5.535 -7.175 1.00 0.00 H new ATOM 0 HG11 VAL A 7 15.856 4.236 -5.761 1.00 0.00 H new ATOM 0 HG12 VAL A 7 14.175 4.047 -5.207 1.00 0.00 H new ATOM 0 HG13 VAL A 7 14.957 2.746 -6.136 1.00 0.00 H new ATOM 0 HG21 VAL A 7 16.368 4.676 -8.165 1.00 0.00 H new ATOM 0 HG22 VAL A 7 15.516 3.201 -8.683 1.00 0.00 H new ATOM 0 HG23 VAL A 7 15.060 4.779 -9.368 1.00 0.00 H new ATOM 98 N SER A 8 12.409 3.915 -10.106 1.00 0.00 N ATOM 99 CA SER A 8 11.842 4.387 -11.383 1.00 0.00 C ATOM 100 C SER A 8 10.324 4.046 -11.489 1.00 0.00 C ATOM 101 O SER A 8 9.775 3.924 -12.593 1.00 0.00 O ATOM 102 CB SER A 8 12.650 3.740 -12.540 1.00 0.00 C ATOM 103 OG SER A 8 14.045 3.994 -12.396 1.00 0.00 O ATOM 0 H SER A 8 12.825 2.986 -10.173 1.00 0.00 H new ATOM 0 HA SER A 8 11.920 5.473 -11.443 1.00 0.00 H new ATOM 0 HB2 SER A 8 12.473 2.665 -12.555 1.00 0.00 H new ATOM 0 HB3 SER A 8 12.302 4.134 -13.495 1.00 0.00 H new ATOM 0 HG SER A 8 14.532 3.575 -13.136 1.00 0.00 H new ATOM 109 N CYS A 9 9.647 3.919 -10.325 1.00 0.00 N ATOM 110 CA CYS A 9 8.201 3.656 -10.261 1.00 0.00 C ATOM 111 C CYS A 9 7.435 4.963 -10.544 1.00 0.00 C ATOM 112 O CYS A 9 7.357 5.843 -9.680 1.00 0.00 O ATOM 113 CB CYS A 9 7.814 3.068 -8.878 1.00 0.00 C ATOM 114 SG CYS A 9 6.188 2.257 -8.846 1.00 0.00 S ATOM 0 H CYS A 9 10.091 3.996 -9.410 1.00 0.00 H new ATOM 0 HA CYS A 9 7.932 2.918 -11.017 1.00 0.00 H new ATOM 0 HB2 CYS A 9 8.574 2.347 -8.576 1.00 0.00 H new ATOM 0 HB3 CYS A 9 7.823 3.869 -8.139 1.00 0.00 H new ATOM 119 N LEU A 10 6.919 5.088 -11.781 1.00 0.00 N ATOM 120 CA LEU A 10 6.186 6.287 -12.250 1.00 0.00 C ATOM 121 C LEU A 10 4.896 6.539 -11.440 1.00 0.00 C ATOM 122 O LEU A 10 4.450 7.683 -11.319 1.00 0.00 O ATOM 123 CB LEU A 10 5.834 6.131 -13.755 1.00 0.00 C ATOM 124 CG LEU A 10 7.042 5.898 -14.716 1.00 0.00 C ATOM 125 CD1 LEU A 10 6.560 5.674 -16.162 1.00 0.00 C ATOM 126 CD2 LEU A 10 8.060 7.064 -14.637 1.00 0.00 C ATOM 0 H LEU A 10 6.997 4.358 -12.489 1.00 0.00 H new ATOM 0 HA LEU A 10 6.840 7.147 -12.103 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.143 5.295 -13.862 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.304 7.027 -14.079 1.00 0.00 H new ATOM 0 HG LEU A 10 7.556 4.994 -14.391 1.00 0.00 H new ATOM 0 HD11 LEU A 10 7.420 5.514 -16.812 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.911 4.799 -16.198 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.007 6.550 -16.501 1.00 0.00 H new ATOM 0 HD21 LEU A 10 8.889 6.870 -15.318 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.569 7.995 -14.919 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.439 7.147 -13.619 1.00 0.00 H new ATOM 138 N GLN A 11 4.323 5.440 -10.899 1.00 0.00 N ATOM 139 CA GLN A 11 2.993 5.425 -10.253 1.00 0.00 C ATOM 140 C GLN A 11 1.876 5.890 -11.232 1.00 0.00 C ATOM 141 O GLN A 11 1.216 6.904 -10.978 1.00 0.00 O ATOM 142 CB GLN A 11 2.998 6.251 -8.925 1.00 0.00 C ATOM 143 CG GLN A 11 3.796 5.598 -7.780 1.00 0.00 C ATOM 144 CD GLN A 11 3.851 6.451 -6.512 1.00 0.00 C ATOM 145 OE1 GLN A 11 3.939 7.674 -6.571 1.00 0.00 O ATOM 146 NE2 GLN A 11 3.734 5.815 -5.363 1.00 0.00 N ATOM 0 H GLN A 11 4.778 4.527 -10.899 1.00 0.00 H new ATOM 0 HA GLN A 11 2.765 4.393 -9.986 1.00 0.00 H new ATOM 0 HB2 GLN A 11 3.413 7.239 -9.126 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.969 6.399 -8.598 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.349 4.633 -7.540 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.813 5.403 -8.121 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.663 4.798 -5.348 1.00 0.00 H new ATOM 0 HE22 GLN A 11 3.714 6.340 -4.489 1.00 0.00 H new ATOM 155 N PRO A 12 1.667 5.178 -12.399 1.00 0.00 N ATOM 156 CA PRO A 12 0.552 5.488 -13.317 1.00 0.00 C ATOM 157 C PRO A 12 -0.765 4.847 -12.845 1.00 0.00 C ATOM 158 O PRO A 12 -0.766 3.915 -12.030 1.00 0.00 O ATOM 159 CB PRO A 12 1.035 4.880 -14.656 1.00 0.00 C ATOM 160 CG PRO A 12 1.829 3.676 -14.249 1.00 0.00 C ATOM 161 CD PRO A 12 2.492 4.042 -12.927 1.00 0.00 C ATOM 0 HA PRO A 12 0.331 6.553 -13.383 1.00 0.00 H new ATOM 0 HB2 PRO A 12 0.195 4.606 -15.295 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.645 5.588 -15.218 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.185 2.804 -14.135 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.574 3.426 -15.004 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.495 3.198 -12.237 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.531 4.339 -13.072 1.00 0.00 H new ATOM 169 N GLU A 13 -1.886 5.374 -13.354 1.00 0.00 N ATOM 170 CA GLU A 13 -3.218 4.755 -13.160 1.00 0.00 C ATOM 171 C GLU A 13 -3.366 3.495 -14.042 1.00 0.00 C ATOM 172 O GLU A 13 -4.172 2.608 -13.745 1.00 0.00 O ATOM 173 CB GLU A 13 -4.365 5.800 -13.408 1.00 0.00 C ATOM 174 CG GLU A 13 -4.133 6.831 -14.550 1.00 0.00 C ATOM 175 CD GLU A 13 -3.905 6.209 -15.938 1.00 0.00 C ATOM 176 OE1 GLU A 13 -4.883 5.702 -16.535 1.00 0.00 O ATOM 177 OE2 GLU A 13 -2.745 6.179 -16.413 1.00 0.00 O ATOM 0 H GLU A 13 -1.904 6.231 -13.907 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.306 4.432 -12.123 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.283 5.253 -13.624 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.531 6.350 -12.481 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -4.995 7.496 -14.602 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -3.270 7.447 -14.296 1.00 0.00 H new ATOM 184 N GLY A 14 -2.569 3.446 -15.122 1.00 0.00 N ATOM 185 CA GLY A 14 -2.533 2.310 -16.039 1.00 0.00 C ATOM 186 C GLY A 14 -1.866 2.694 -17.352 1.00 0.00 C ATOM 187 O GLY A 14 -0.708 2.334 -17.591 1.00 0.00 O ATOM 0 H GLY A 14 -1.931 4.200 -15.379 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.991 1.483 -15.579 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.547 1.959 -16.230 1.00 0.00 H new ATOM 191 N ASP A 15 -2.627 3.436 -18.195 1.00 0.00 N ATOM 192 CA ASP A 15 -2.159 3.991 -19.498 1.00 0.00 C ATOM 193 C ASP A 15 -1.818 2.873 -20.531 1.00 0.00 C ATOM 194 O ASP A 15 -1.231 3.146 -21.585 1.00 0.00 O ATOM 195 CB ASP A 15 -0.968 4.975 -19.242 1.00 0.00 C ATOM 196 CG ASP A 15 -0.468 5.735 -20.483 1.00 0.00 C ATOM 197 OD1 ASP A 15 -1.251 6.520 -21.052 1.00 0.00 O ATOM 198 OD2 ASP A 15 0.698 5.529 -20.899 1.00 0.00 O ATOM 0 H ASP A 15 -3.598 3.671 -17.989 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.972 4.554 -19.956 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.273 5.702 -18.489 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.136 4.411 -18.821 1.00 0.00 H new ATOM 203 N GLU A 16 -2.273 1.633 -20.239 1.00 0.00 N ATOM 204 CA GLU A 16 -2.000 0.417 -21.037 1.00 0.00 C ATOM 205 C GLU A 16 -0.484 0.074 -21.013 1.00 0.00 C ATOM 206 O GLU A 16 0.211 0.116 -22.039 1.00 0.00 O ATOM 207 CB GLU A 16 -2.548 0.542 -22.499 1.00 0.00 C ATOM 208 CG GLU A 16 -2.476 -0.760 -23.332 1.00 0.00 C ATOM 209 CD GLU A 16 -2.550 -0.510 -24.851 1.00 0.00 C ATOM 210 OE1 GLU A 16 -3.673 -0.422 -25.402 1.00 0.00 O ATOM 211 OE2 GLU A 16 -1.484 -0.370 -25.495 1.00 0.00 O ATOM 0 H GLU A 16 -2.854 1.446 -19.422 1.00 0.00 H new ATOM 0 HA GLU A 16 -2.537 -0.412 -20.576 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.586 0.872 -22.456 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.987 1.320 -23.017 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.547 -1.282 -23.100 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.293 -1.418 -23.038 1.00 0.00 H new ATOM 218 N VAL A 17 0.047 -0.190 -19.805 1.00 0.00 N ATOM 219 CA VAL A 17 1.413 -0.719 -19.629 1.00 0.00 C ATOM 220 C VAL A 17 1.344 -2.231 -19.353 1.00 0.00 C ATOM 221 O VAL A 17 0.492 -2.697 -18.584 1.00 0.00 O ATOM 222 CB VAL A 17 2.217 0.028 -18.486 1.00 0.00 C ATOM 223 CG1 VAL A 17 2.369 1.527 -18.827 1.00 0.00 C ATOM 224 CG2 VAL A 17 1.570 -0.152 -17.086 1.00 0.00 C ATOM 0 H VAL A 17 -0.454 -0.044 -18.929 1.00 0.00 H new ATOM 0 HA VAL A 17 1.961 -0.538 -20.554 1.00 0.00 H new ATOM 0 HB VAL A 17 3.205 -0.430 -18.438 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.923 2.026 -18.032 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.909 1.633 -19.768 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.382 1.981 -18.921 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.161 0.380 -16.341 1.00 0.00 H new ATOM 0 HG22 VAL A 17 0.557 0.249 -17.099 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.537 -1.212 -16.834 1.00 0.00 H new ATOM 234 N ASP A 18 2.214 -2.995 -20.029 1.00 0.00 N ATOM 235 CA ASP A 18 2.347 -4.445 -19.801 1.00 0.00 C ATOM 236 C ASP A 18 3.262 -4.673 -18.583 1.00 0.00 C ATOM 237 O ASP A 18 3.995 -3.756 -18.164 1.00 0.00 O ATOM 238 CB ASP A 18 2.897 -5.154 -21.079 1.00 0.00 C ATOM 239 CG ASP A 18 2.522 -6.650 -21.145 1.00 0.00 C ATOM 240 OD1 ASP A 18 3.193 -7.481 -20.494 1.00 0.00 O ATOM 241 OD2 ASP A 18 1.527 -6.998 -21.822 1.00 0.00 O ATOM 0 H ASP A 18 2.842 -2.630 -20.745 1.00 0.00 H new ATOM 0 HA ASP A 18 1.370 -4.881 -19.593 1.00 0.00 H new ATOM 0 HB2 ASP A 18 2.510 -4.648 -21.964 1.00 0.00 H new ATOM 0 HB3 ASP A 18 3.982 -5.055 -21.104 1.00 0.00 H new ATOM 246 N TRP A 19 3.191 -5.870 -17.989 1.00 0.00 N ATOM 247 CA TRP A 19 3.966 -6.223 -16.777 1.00 0.00 C ATOM 248 C TRP A 19 4.994 -7.325 -17.080 1.00 0.00 C ATOM 249 O TRP A 19 4.928 -8.001 -18.109 1.00 0.00 O ATOM 250 CB TRP A 19 3.012 -6.636 -15.613 1.00 0.00 C ATOM 251 CG TRP A 19 2.337 -5.475 -14.900 1.00 0.00 C ATOM 252 CD1 TRP A 19 1.878 -4.315 -15.454 1.00 0.00 C ATOM 253 CD2 TRP A 19 2.046 -5.383 -13.501 1.00 0.00 C ATOM 254 NE1 TRP A 19 1.336 -3.509 -14.488 1.00 0.00 N ATOM 255 CE2 TRP A 19 1.419 -4.143 -13.285 1.00 0.00 C ATOM 256 CE3 TRP A 19 2.251 -6.230 -12.414 1.00 0.00 C ATOM 257 CZ2 TRP A 19 1.002 -3.727 -12.024 1.00 0.00 C ATOM 258 CZ3 TRP A 19 1.837 -5.821 -11.163 1.00 0.00 C ATOM 259 CH2 TRP A 19 1.219 -4.575 -10.976 1.00 0.00 C ATOM 0 H TRP A 19 2.597 -6.626 -18.329 1.00 0.00 H new ATOM 0 HA TRP A 19 4.519 -5.340 -16.457 1.00 0.00 H new ATOM 0 HB2 TRP A 19 2.242 -7.297 -16.010 1.00 0.00 H new ATOM 0 HB3 TRP A 19 3.581 -7.212 -14.883 1.00 0.00 H new ATOM 0 HD1 TRP A 19 1.934 -4.068 -16.504 1.00 0.00 H new ATOM 0 HE1 TRP A 19 0.935 -2.584 -14.644 1.00 0.00 H new ATOM 0 HE3 TRP A 19 2.726 -7.191 -12.548 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 0.525 -2.769 -11.880 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 1.991 -6.470 -10.314 1.00 0.00 H new ATOM 0 HH2 TRP A 19 0.909 -4.281 -9.984 1.00 0.00 H new ATOM 270 N VAL A 20 5.939 -7.484 -16.149 1.00 0.00 N ATOM 271 CA VAL A 20 7.089 -8.388 -16.283 1.00 0.00 C ATOM 272 C VAL A 20 7.558 -8.827 -14.883 1.00 0.00 C ATOM 273 O VAL A 20 7.528 -8.035 -13.935 1.00 0.00 O ATOM 274 CB VAL A 20 8.272 -7.698 -17.080 1.00 0.00 C ATOM 275 CG1 VAL A 20 8.826 -6.442 -16.342 1.00 0.00 C ATOM 276 CG2 VAL A 20 9.398 -8.711 -17.411 1.00 0.00 C ATOM 0 H VAL A 20 5.927 -6.979 -15.263 1.00 0.00 H new ATOM 0 HA VAL A 20 6.782 -9.265 -16.852 1.00 0.00 H new ATOM 0 HB VAL A 20 7.857 -7.348 -18.025 1.00 0.00 H new ATOM 0 HG11 VAL A 20 9.635 -6.004 -16.927 1.00 0.00 H new ATOM 0 HG12 VAL A 20 8.028 -5.710 -16.221 1.00 0.00 H new ATOM 0 HG13 VAL A 20 9.203 -6.733 -15.362 1.00 0.00 H new ATOM 0 HG21 VAL A 20 10.194 -8.205 -17.958 1.00 0.00 H new ATOM 0 HG22 VAL A 20 9.800 -9.124 -16.486 1.00 0.00 H new ATOM 0 HG23 VAL A 20 8.994 -9.517 -18.023 1.00 0.00 H new ATOM 286 N GLN A 21 7.979 -10.091 -14.765 1.00 0.00 N ATOM 287 CA GLN A 21 8.464 -10.660 -13.502 1.00 0.00 C ATOM 288 C GLN A 21 10.002 -10.690 -13.523 1.00 0.00 C ATOM 289 O GLN A 21 10.594 -11.287 -14.429 1.00 0.00 O ATOM 290 CB GLN A 21 7.882 -12.087 -13.325 1.00 0.00 C ATOM 291 CG GLN A 21 8.141 -12.737 -11.949 1.00 0.00 C ATOM 292 CD GLN A 21 7.515 -14.134 -11.809 1.00 0.00 C ATOM 293 OE1 GLN A 21 6.509 -14.451 -12.439 1.00 0.00 O ATOM 294 NE2 GLN A 21 8.088 -14.968 -10.959 1.00 0.00 N ATOM 0 H GLN A 21 7.993 -10.750 -15.544 1.00 0.00 H new ATOM 0 HA GLN A 21 8.138 -10.049 -12.660 1.00 0.00 H new ATOM 0 HB2 GLN A 21 6.806 -12.046 -13.493 1.00 0.00 H new ATOM 0 HB3 GLN A 21 8.301 -12.731 -14.098 1.00 0.00 H new ATOM 0 HG2 GLN A 21 9.216 -12.810 -11.786 1.00 0.00 H new ATOM 0 HG3 GLN A 21 7.744 -12.089 -11.168 1.00 0.00 H new ATOM 0 HE21 GLN A 21 8.923 -14.681 -10.448 1.00 0.00 H new ATOM 0 HE22 GLN A 21 7.696 -15.898 -10.814 1.00 0.00 H new ATOM 303 N CYS A 22 10.640 -10.012 -12.547 1.00 0.00 N ATOM 304 CA CYS A 22 12.111 -10.055 -12.362 1.00 0.00 C ATOM 305 C CYS A 22 12.556 -11.474 -12.006 1.00 0.00 C ATOM 306 O CYS A 22 11.845 -12.184 -11.299 1.00 0.00 O ATOM 307 CB CYS A 22 12.560 -9.115 -11.203 1.00 0.00 C ATOM 308 SG CYS A 22 14.373 -9.014 -10.917 1.00 0.00 S ATOM 0 H CYS A 22 10.158 -9.423 -11.868 1.00 0.00 H new ATOM 0 HA CYS A 22 12.565 -9.730 -13.298 1.00 0.00 H new ATOM 0 HB2 CYS A 22 12.186 -8.112 -11.408 1.00 0.00 H new ATOM 0 HB3 CYS A 22 12.083 -9.451 -10.282 1.00 0.00 H new ATOM 313 N ASP A 23 13.695 -11.901 -12.536 1.00 0.00 N ATOM 314 CA ASP A 23 14.500 -12.947 -11.901 1.00 0.00 C ATOM 315 C ASP A 23 15.535 -12.202 -11.053 1.00 0.00 C ATOM 316 O ASP A 23 15.306 -11.986 -9.855 1.00 0.00 O ATOM 317 CB ASP A 23 15.152 -13.884 -12.953 1.00 0.00 C ATOM 318 CG ASP A 23 16.088 -14.933 -12.312 1.00 0.00 C ATOM 319 OD1 ASP A 23 15.585 -15.937 -11.766 1.00 0.00 O ATOM 320 OD2 ASP A 23 17.334 -14.746 -12.330 1.00 0.00 O ATOM 0 H ASP A 23 14.086 -11.541 -13.406 1.00 0.00 H new ATOM 0 HA ASP A 23 13.894 -13.609 -11.283 1.00 0.00 H new ATOM 0 HB2 ASP A 23 14.370 -14.395 -13.514 1.00 0.00 H new ATOM 0 HB3 ASP A 23 15.718 -13.285 -13.667 1.00 0.00 H new ATOM 325 N GLY A 24 16.585 -11.697 -11.749 1.00 0.00 N ATOM 326 CA GLY A 24 17.621 -10.823 -11.193 1.00 0.00 C ATOM 327 C GLY A 24 17.993 -11.060 -9.726 1.00 0.00 C ATOM 328 O GLY A 24 18.750 -11.971 -9.410 1.00 0.00 O ATOM 0 H GLY A 24 16.728 -11.899 -12.739 1.00 0.00 H new ATOM 0 HA2 GLY A 24 18.522 -10.933 -11.797 1.00 0.00 H new ATOM 0 HA3 GLY A 24 17.290 -9.790 -11.300 1.00 0.00 H new ATOM 332 N SER A 25 17.414 -10.235 -8.845 1.00 0.00 N ATOM 333 CA SER A 25 17.678 -10.261 -7.400 1.00 0.00 C ATOM 334 C SER A 25 16.490 -9.623 -6.635 1.00 0.00 C ATOM 335 O SER A 25 16.603 -9.311 -5.445 1.00 0.00 O ATOM 336 CB SER A 25 19.007 -9.522 -7.106 1.00 0.00 C ATOM 337 OG SER A 25 19.287 -9.460 -5.724 1.00 0.00 O ATOM 0 H SER A 25 16.740 -9.521 -9.119 1.00 0.00 H new ATOM 0 HA SER A 25 17.778 -11.291 -7.059 1.00 0.00 H new ATOM 0 HB2 SER A 25 19.824 -10.030 -7.618 1.00 0.00 H new ATOM 0 HB3 SER A 25 18.956 -8.511 -7.511 1.00 0.00 H new ATOM 0 HG SER A 25 18.453 -9.325 -5.227 1.00 0.00 H new ATOM 343 N CYS A 26 15.338 -9.462 -7.318 1.00 0.00 N ATOM 344 CA CYS A 26 14.124 -8.878 -6.710 1.00 0.00 C ATOM 345 C CYS A 26 12.898 -9.302 -7.533 1.00 0.00 C ATOM 346 O CYS A 26 12.197 -8.471 -8.112 1.00 0.00 O ATOM 347 CB CYS A 26 14.232 -7.328 -6.565 1.00 0.00 C ATOM 348 SG CYS A 26 14.017 -6.362 -8.106 1.00 0.00 S ATOM 0 H CYS A 26 15.223 -9.730 -8.296 1.00 0.00 H new ATOM 0 HA CYS A 26 14.014 -9.261 -5.695 1.00 0.00 H new ATOM 0 HB2 CYS A 26 13.484 -6.997 -5.845 1.00 0.00 H new ATOM 0 HB3 CYS A 26 15.208 -7.089 -6.143 1.00 0.00 H new ATOM 353 N ASN A 27 12.742 -10.633 -7.647 1.00 0.00 N ATOM 354 CA ASN A 27 11.596 -11.337 -8.271 1.00 0.00 C ATOM 355 C ASN A 27 10.237 -10.827 -7.742 1.00 0.00 C ATOM 356 O ASN A 27 9.643 -11.388 -6.819 1.00 0.00 O ATOM 357 CB ASN A 27 11.753 -12.879 -8.057 1.00 0.00 C ATOM 358 CG ASN A 27 10.716 -13.763 -8.785 1.00 0.00 C ATOM 359 OD1 ASN A 27 9.578 -13.372 -9.020 1.00 0.00 O ATOM 360 ND2 ASN A 27 11.113 -14.972 -9.153 1.00 0.00 N ATOM 0 H ASN A 27 13.443 -11.283 -7.291 1.00 0.00 H new ATOM 0 HA ASN A 27 11.604 -11.123 -9.340 1.00 0.00 H new ATOM 0 HB2 ASN A 27 12.750 -13.174 -8.386 1.00 0.00 H new ATOM 0 HB3 ASN A 27 11.695 -13.087 -6.989 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.468 -15.594 -9.640 1.00 0.00 H new ATOM 0 HD22 ASN A 27 12.064 -15.281 -8.949 1.00 0.00 H new ATOM 367 N GLN A 28 9.815 -9.694 -8.303 1.00 0.00 N ATOM 368 CA GLN A 28 8.491 -9.106 -8.132 1.00 0.00 C ATOM 369 C GLN A 28 7.925 -8.835 -9.532 1.00 0.00 C ATOM 370 O GLN A 28 8.693 -8.763 -10.513 1.00 0.00 O ATOM 371 CB GLN A 28 8.621 -7.768 -7.341 1.00 0.00 C ATOM 372 CG GLN A 28 9.451 -7.874 -6.047 1.00 0.00 C ATOM 373 CD GLN A 28 8.777 -8.647 -4.901 1.00 0.00 C ATOM 374 OE1 GLN A 28 7.462 -8.508 -4.757 1.00 0.00 O flip ATOM 375 NE2 GLN A 28 9.446 -9.327 -4.121 1.00 0.00 N flip ATOM 0 H GLN A 28 10.414 -9.139 -8.915 1.00 0.00 H new ATOM 0 HA GLN A 28 7.832 -9.775 -7.578 1.00 0.00 H new ATOM 0 HB2 GLN A 28 9.075 -7.019 -7.990 1.00 0.00 H new ATOM 0 HB3 GLN A 28 7.623 -7.409 -7.090 1.00 0.00 H new ATOM 0 HG2 GLN A 28 10.400 -8.356 -6.281 1.00 0.00 H new ATOM 0 HG3 GLN A 28 9.682 -6.867 -5.699 1.00 0.00 H new ATOM 0 HE21 GLN A 28 10.453 -9.416 -4.256 1.00 0.00 H new ATOM 0 HE22 GLN A 28 8.993 -9.801 -3.340 1.00 0.00 H new ATOM 384 N TRP A 29 6.602 -8.705 -9.640 1.00 0.00 N ATOM 385 CA TRP A 29 5.962 -8.237 -10.871 1.00 0.00 C ATOM 386 C TRP A 29 6.009 -6.706 -10.924 1.00 0.00 C ATOM 387 O TRP A 29 5.327 -6.007 -10.151 1.00 0.00 O ATOM 388 CB TRP A 29 4.511 -8.766 -10.978 1.00 0.00 C ATOM 389 CG TRP A 29 4.420 -10.205 -11.433 1.00 0.00 C ATOM 390 CD1 TRP A 29 4.859 -11.315 -10.768 1.00 0.00 C ATOM 391 CD2 TRP A 29 3.846 -10.672 -12.659 1.00 0.00 C ATOM 392 NE1 TRP A 29 4.601 -12.439 -11.512 1.00 0.00 N ATOM 393 CE2 TRP A 29 3.977 -12.069 -12.677 1.00 0.00 C ATOM 394 CE3 TRP A 29 3.239 -10.032 -13.746 1.00 0.00 C ATOM 395 CZ2 TRP A 29 3.516 -12.844 -13.741 1.00 0.00 C ATOM 396 CZ3 TRP A 29 2.779 -10.797 -14.797 1.00 0.00 C ATOM 397 CH2 TRP A 29 2.923 -12.193 -14.791 1.00 0.00 C ATOM 0 H TRP A 29 5.949 -8.918 -8.886 1.00 0.00 H new ATOM 0 HA TRP A 29 6.508 -8.630 -11.729 1.00 0.00 H new ATOM 0 HB2 TRP A 29 4.026 -8.670 -10.006 1.00 0.00 H new ATOM 0 HB3 TRP A 29 3.955 -8.138 -11.675 1.00 0.00 H new ATOM 0 HD1 TRP A 29 5.338 -11.309 -9.800 1.00 0.00 H new ATOM 0 HE1 TRP A 29 4.835 -13.395 -11.243 1.00 0.00 H new ATOM 0 HE3 TRP A 29 3.133 -8.957 -13.761 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 3.623 -13.919 -13.738 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 2.301 -10.315 -15.637 1.00 0.00 H new ATOM 0 HH2 TRP A 29 2.559 -12.766 -15.631 1.00 0.00 H new ATOM 408 N PHE A 30 6.853 -6.198 -11.824 1.00 0.00 N ATOM 409 CA PHE A 30 6.970 -4.770 -12.121 1.00 0.00 C ATOM 410 C PHE A 30 6.181 -4.461 -13.393 1.00 0.00 C ATOM 411 O PHE A 30 5.941 -5.336 -14.213 1.00 0.00 O ATOM 412 CB PHE A 30 8.458 -4.365 -12.354 1.00 0.00 C ATOM 413 CG PHE A 30 9.396 -4.639 -11.182 1.00 0.00 C ATOM 414 CD1 PHE A 30 10.003 -5.883 -11.026 1.00 0.00 C ATOM 415 CD2 PHE A 30 9.684 -3.647 -10.241 1.00 0.00 C ATOM 416 CE1 PHE A 30 10.861 -6.126 -9.974 1.00 0.00 C ATOM 417 CE2 PHE A 30 10.545 -3.897 -9.194 1.00 0.00 C ATOM 418 CZ PHE A 30 11.132 -5.131 -9.058 1.00 0.00 C ATOM 0 H PHE A 30 7.485 -6.778 -12.376 1.00 0.00 H new ATOM 0 HA PHE A 30 6.580 -4.209 -11.272 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.830 -4.898 -13.229 1.00 0.00 H new ATOM 0 HB3 PHE A 30 8.496 -3.301 -12.588 1.00 0.00 H new ATOM 0 HD1 PHE A 30 9.799 -6.668 -11.739 1.00 0.00 H new ATOM 0 HD2 PHE A 30 9.227 -2.673 -10.335 1.00 0.00 H new ATOM 0 HE1 PHE A 30 11.322 -7.097 -9.867 1.00 0.00 H new ATOM 0 HE2 PHE A 30 10.759 -3.118 -8.477 1.00 0.00 H new ATOM 0 HZ PHE A 30 11.805 -5.322 -8.235 1.00 0.00 H new ATOM 428 N HIS A 31 5.770 -3.209 -13.529 1.00 0.00 N ATOM 429 CA HIS A 31 5.331 -2.638 -14.820 1.00 0.00 C ATOM 430 C HIS A 31 6.611 -2.478 -15.664 1.00 0.00 C ATOM 431 O HIS A 31 7.688 -2.221 -15.104 1.00 0.00 O ATOM 432 CB HIS A 31 4.572 -1.260 -14.629 1.00 0.00 C ATOM 433 CG HIS A 31 4.310 -0.892 -13.180 1.00 0.00 C ATOM 434 ND1 HIS A 31 3.724 -1.758 -12.296 1.00 0.00 N ATOM 435 CD2 HIS A 31 4.838 0.096 -12.430 1.00 0.00 C ATOM 436 CE1 HIS A 31 3.956 -1.296 -11.063 1.00 0.00 C ATOM 437 NE2 HIS A 31 4.659 -0.173 -11.078 1.00 0.00 N ATOM 0 H HIS A 31 5.727 -2.549 -12.753 1.00 0.00 H new ATOM 0 HA HIS A 31 4.611 -3.290 -15.315 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.158 -0.467 -15.094 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.621 -1.305 -15.159 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.205 -2.603 -12.535 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.331 0.973 -12.824 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.611 -1.781 -10.162 1.00 0.00 H new ATOM 445 N GLN A 32 6.525 -2.646 -16.978 1.00 0.00 N ATOM 446 CA GLN A 32 7.725 -2.595 -17.833 1.00 0.00 C ATOM 447 C GLN A 32 8.293 -1.163 -17.910 1.00 0.00 C ATOM 448 O GLN A 32 9.480 -0.979 -18.162 1.00 0.00 O ATOM 449 CB GLN A 32 7.415 -3.198 -19.214 1.00 0.00 C ATOM 450 CG GLN A 32 6.974 -4.676 -19.126 1.00 0.00 C ATOM 451 CD GLN A 32 6.881 -5.384 -20.466 1.00 0.00 C ATOM 452 OE1 GLN A 32 7.616 -5.066 -21.380 1.00 0.00 O ATOM 453 NE2 GLN A 32 5.992 -6.361 -20.581 1.00 0.00 N ATOM 0 H GLN A 32 5.653 -2.817 -17.478 1.00 0.00 H new ATOM 0 HA GLN A 32 8.511 -3.204 -17.387 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.629 -2.615 -19.694 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.299 -3.123 -19.847 1.00 0.00 H new ATOM 0 HG2 GLN A 32 7.678 -5.215 -18.492 1.00 0.00 H new ATOM 0 HG3 GLN A 32 6.002 -4.724 -18.635 1.00 0.00 H new ATOM 0 HE21 GLN A 32 5.392 -6.600 -19.792 1.00 0.00 H new ATOM 0 HE22 GLN A 32 5.908 -6.874 -21.459 1.00 0.00 H new ATOM 462 N VAL A 33 7.434 -0.164 -17.631 1.00 0.00 N ATOM 463 CA VAL A 33 7.849 1.248 -17.482 1.00 0.00 C ATOM 464 C VAL A 33 8.504 1.515 -16.094 1.00 0.00 C ATOM 465 O VAL A 33 9.212 2.507 -15.914 1.00 0.00 O ATOM 466 CB VAL A 33 6.627 2.212 -17.698 1.00 0.00 C ATOM 467 CG1 VAL A 33 6.057 2.066 -19.129 1.00 0.00 C ATOM 468 CG2 VAL A 33 5.515 1.989 -16.632 1.00 0.00 C ATOM 0 H VAL A 33 6.433 -0.311 -17.502 1.00 0.00 H new ATOM 0 HA VAL A 33 8.598 1.447 -18.249 1.00 0.00 H new ATOM 0 HB VAL A 33 6.993 3.232 -17.575 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.212 2.743 -19.255 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.831 2.313 -19.856 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.726 1.039 -19.286 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.689 2.676 -16.818 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.154 0.962 -16.692 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.922 2.173 -15.638 1.00 0.00 H new ATOM 478 N CYS A 34 8.232 0.617 -15.118 1.00 0.00 N ATOM 479 CA CYS A 34 8.828 0.679 -13.745 1.00 0.00 C ATOM 480 C CYS A 34 10.335 0.353 -13.766 1.00 0.00 C ATOM 481 O CYS A 34 11.084 0.793 -12.895 1.00 0.00 O ATOM 482 CB CYS A 34 8.100 -0.323 -12.811 1.00 0.00 C ATOM 483 SG CYS A 34 8.271 -0.056 -11.016 1.00 0.00 S ATOM 0 H CYS A 34 7.597 -0.171 -15.250 1.00 0.00 H new ATOM 0 HA CYS A 34 8.703 1.696 -13.374 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.038 -0.305 -13.056 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.463 -1.325 -13.040 1.00 0.00 H new ATOM 488 N VAL A 35 10.745 -0.462 -14.761 1.00 0.00 N ATOM 489 CA VAL A 35 12.142 -0.937 -14.934 1.00 0.00 C ATOM 490 C VAL A 35 12.762 -0.415 -16.251 1.00 0.00 C ATOM 491 O VAL A 35 13.964 -0.590 -16.476 1.00 0.00 O ATOM 492 CB VAL A 35 12.212 -2.518 -14.872 1.00 0.00 C ATOM 493 CG1 VAL A 35 12.011 -3.028 -13.422 1.00 0.00 C ATOM 494 CG2 VAL A 35 11.175 -3.164 -15.831 1.00 0.00 C ATOM 0 H VAL A 35 10.111 -0.815 -15.477 1.00 0.00 H new ATOM 0 HA VAL A 35 12.729 -0.533 -14.109 1.00 0.00 H new ATOM 0 HB VAL A 35 13.207 -2.817 -15.202 1.00 0.00 H new ATOM 0 HG11 VAL A 35 12.064 -4.117 -13.409 1.00 0.00 H new ATOM 0 HG12 VAL A 35 12.792 -2.619 -12.781 1.00 0.00 H new ATOM 0 HG13 VAL A 35 11.036 -2.708 -13.055 1.00 0.00 H new ATOM 0 HG21 VAL A 35 11.247 -4.250 -15.767 1.00 0.00 H new ATOM 0 HG22 VAL A 35 10.171 -2.849 -15.547 1.00 0.00 H new ATOM 0 HG23 VAL A 35 11.379 -2.847 -16.854 1.00 0.00 H new ATOM 504 N GLY A 36 11.931 0.217 -17.113 1.00 0.00 N ATOM 505 CA GLY A 36 12.407 0.837 -18.363 1.00 0.00 C ATOM 506 C GLY A 36 12.529 -0.139 -19.543 1.00 0.00 C ATOM 507 O GLY A 36 12.995 0.246 -20.624 1.00 0.00 O ATOM 0 H GLY A 36 10.927 0.309 -16.961 1.00 0.00 H new ATOM 0 HA2 GLY A 36 11.725 1.641 -18.640 1.00 0.00 H new ATOM 0 HA3 GLY A 36 13.380 1.294 -18.181 1.00 0.00 H new ATOM 511 N VAL A 37 12.098 -1.397 -19.342 1.00 0.00 N ATOM 512 CA VAL A 37 12.160 -2.450 -20.376 1.00 0.00 C ATOM 513 C VAL A 37 10.981 -2.300 -21.373 1.00 0.00 C ATOM 514 O VAL A 37 9.857 -1.999 -20.973 1.00 0.00 O ATOM 515 CB VAL A 37 12.139 -3.888 -19.721 1.00 0.00 C ATOM 516 CG1 VAL A 37 12.197 -5.015 -20.781 1.00 0.00 C ATOM 517 CG2 VAL A 37 13.289 -4.049 -18.698 1.00 0.00 C ATOM 0 H VAL A 37 11.697 -1.714 -18.459 1.00 0.00 H new ATOM 0 HA VAL A 37 13.098 -2.334 -20.919 1.00 0.00 H new ATOM 0 HB VAL A 37 11.188 -3.981 -19.196 1.00 0.00 H new ATOM 0 HG11 VAL A 37 12.180 -5.984 -20.283 1.00 0.00 H new ATOM 0 HG12 VAL A 37 11.337 -4.934 -21.446 1.00 0.00 H new ATOM 0 HG13 VAL A 37 13.115 -4.921 -21.362 1.00 0.00 H new ATOM 0 HG21 VAL A 37 13.251 -5.047 -18.262 1.00 0.00 H new ATOM 0 HG22 VAL A 37 14.246 -3.909 -19.201 1.00 0.00 H new ATOM 0 HG23 VAL A 37 13.181 -3.305 -17.909 1.00 0.00 H new ATOM 527 N SER A 38 11.273 -2.480 -22.670 1.00 0.00 N ATOM 528 CA SER A 38 10.269 -2.503 -23.745 1.00 0.00 C ATOM 529 C SER A 38 9.708 -3.935 -23.904 1.00 0.00 C ATOM 530 O SER A 38 10.473 -4.887 -23.742 1.00 0.00 O ATOM 531 CB SER A 38 10.928 -2.029 -25.063 1.00 0.00 C ATOM 532 OG SER A 38 11.536 -0.752 -24.905 1.00 0.00 O ATOM 0 H SER A 38 12.226 -2.616 -23.006 1.00 0.00 H new ATOM 0 HA SER A 38 9.444 -1.834 -23.498 1.00 0.00 H new ATOM 0 HB2 SER A 38 11.677 -2.755 -25.379 1.00 0.00 H new ATOM 0 HB3 SER A 38 10.177 -1.982 -25.852 1.00 0.00 H new ATOM 0 HG SER A 38 11.946 -0.478 -25.752 1.00 0.00 H new ATOM 538 N PRO A 39 8.369 -4.111 -24.210 1.00 0.00 N ATOM 539 CA PRO A 39 7.737 -5.455 -24.414 1.00 0.00 C ATOM 540 C PRO A 39 8.493 -6.373 -25.401 1.00 0.00 C ATOM 541 O PRO A 39 8.490 -7.613 -25.252 1.00 0.00 O ATOM 542 CB PRO A 39 6.324 -5.093 -24.929 1.00 0.00 C ATOM 543 CG PRO A 39 6.030 -3.773 -24.287 1.00 0.00 C ATOM 544 CD PRO A 39 7.346 -3.023 -24.310 1.00 0.00 C ATOM 0 HA PRO A 39 7.740 -6.044 -23.497 1.00 0.00 H new ATOM 0 HB2 PRO A 39 6.302 -5.021 -26.016 1.00 0.00 H new ATOM 0 HB3 PRO A 39 5.590 -5.847 -24.644 1.00 0.00 H new ATOM 0 HG2 PRO A 39 5.258 -3.232 -24.834 1.00 0.00 H new ATOM 0 HG3 PRO A 39 5.667 -3.902 -23.267 1.00 0.00 H new ATOM 0 HD2 PRO A 39 7.463 -2.445 -25.227 1.00 0.00 H new ATOM 0 HD3 PRO A 39 7.423 -2.322 -23.479 1.00 0.00 H new ATOM 552 N GLU A 40 9.154 -5.740 -26.395 1.00 0.00 N ATOM 553 CA GLU A 40 10.023 -6.427 -27.366 1.00 0.00 C ATOM 554 C GLU A 40 11.146 -7.170 -26.616 1.00 0.00 C ATOM 555 O GLU A 40 11.276 -8.386 -26.738 1.00 0.00 O ATOM 556 CB GLU A 40 10.598 -5.378 -28.380 1.00 0.00 C ATOM 557 CG GLU A 40 11.311 -5.940 -29.650 1.00 0.00 C ATOM 558 CD GLU A 40 12.708 -6.571 -29.413 1.00 0.00 C ATOM 559 OE1 GLU A 40 13.551 -5.937 -28.742 1.00 0.00 O ATOM 560 OE2 GLU A 40 12.964 -7.697 -29.906 1.00 0.00 O ATOM 0 H GLU A 40 9.097 -4.733 -26.544 1.00 0.00 H new ATOM 0 HA GLU A 40 9.452 -7.165 -27.930 1.00 0.00 H new ATOM 0 HB2 GLU A 40 9.779 -4.738 -28.707 1.00 0.00 H new ATOM 0 HB3 GLU A 40 11.306 -4.743 -27.847 1.00 0.00 H new ATOM 0 HG2 GLU A 40 10.665 -6.692 -30.104 1.00 0.00 H new ATOM 0 HG3 GLU A 40 11.416 -5.131 -30.373 1.00 0.00 H new ATOM 567 N MET A 41 11.890 -6.420 -25.778 1.00 0.00 N ATOM 568 CA MET A 41 13.049 -6.949 -25.022 1.00 0.00 C ATOM 569 C MET A 41 12.600 -7.884 -23.883 1.00 0.00 C ATOM 570 O MET A 41 13.307 -8.833 -23.542 1.00 0.00 O ATOM 571 CB MET A 41 13.911 -5.785 -24.449 1.00 0.00 C ATOM 572 CG MET A 41 14.519 -4.854 -25.513 1.00 0.00 C ATOM 573 SD MET A 41 15.676 -3.640 -24.825 1.00 0.00 S ATOM 574 CE MET A 41 14.631 -2.668 -23.734 1.00 0.00 C ATOM 0 H MET A 41 11.707 -5.432 -25.605 1.00 0.00 H new ATOM 0 HA MET A 41 13.656 -7.529 -25.718 1.00 0.00 H new ATOM 0 HB2 MET A 41 13.294 -5.191 -23.775 1.00 0.00 H new ATOM 0 HB3 MET A 41 14.718 -6.208 -23.851 1.00 0.00 H new ATOM 0 HG2 MET A 41 15.036 -5.456 -26.260 1.00 0.00 H new ATOM 0 HG3 MET A 41 13.715 -4.328 -26.028 1.00 0.00 H new ATOM 0 HE1 MET A 41 15.201 -1.828 -23.337 1.00 0.00 H new ATOM 0 HE2 MET A 41 13.772 -2.293 -24.291 1.00 0.00 H new ATOM 0 HE3 MET A 41 14.285 -3.292 -22.910 1.00 0.00 H new ATOM 584 N ALA A 42 11.405 -7.612 -23.319 1.00 0.00 N ATOM 585 CA ALA A 42 10.836 -8.398 -22.201 1.00 0.00 C ATOM 586 C ALA A 42 10.659 -9.872 -22.600 1.00 0.00 C ATOM 587 O ALA A 42 10.944 -10.776 -21.807 1.00 0.00 O ATOM 588 CB ALA A 42 9.500 -7.793 -21.740 1.00 0.00 C ATOM 0 H ALA A 42 10.807 -6.844 -23.624 1.00 0.00 H new ATOM 0 HA ALA A 42 11.536 -8.358 -21.367 1.00 0.00 H new ATOM 0 HB1 ALA A 42 9.097 -8.384 -20.918 1.00 0.00 H new ATOM 0 HB2 ALA A 42 9.661 -6.768 -21.405 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.793 -7.797 -22.570 1.00 0.00 H new ATOM 594 N GLU A 43 10.199 -10.096 -23.845 1.00 0.00 N ATOM 595 CA GLU A 43 10.076 -11.445 -24.420 1.00 0.00 C ATOM 596 C GLU A 43 11.423 -11.938 -24.988 1.00 0.00 C ATOM 597 O GLU A 43 11.824 -13.087 -24.745 1.00 0.00 O ATOM 598 CB GLU A 43 9.007 -11.458 -25.545 1.00 0.00 C ATOM 599 CG GLU A 43 8.768 -12.844 -26.201 1.00 0.00 C ATOM 600 CD GLU A 43 7.857 -12.781 -27.440 1.00 0.00 C ATOM 601 OE1 GLU A 43 6.615 -12.875 -27.294 1.00 0.00 O ATOM 602 OE2 GLU A 43 8.384 -12.633 -28.566 1.00 0.00 O ATOM 0 H GLU A 43 9.904 -9.351 -24.476 1.00 0.00 H new ATOM 0 HA GLU A 43 9.770 -12.117 -23.618 1.00 0.00 H new ATOM 0 HB2 GLU A 43 8.063 -11.099 -25.134 1.00 0.00 H new ATOM 0 HB3 GLU A 43 9.307 -10.752 -26.320 1.00 0.00 H new ATOM 0 HG2 GLU A 43 9.728 -13.274 -26.486 1.00 0.00 H new ATOM 0 HG3 GLU A 43 8.324 -13.515 -25.466 1.00 0.00 H new ATOM 609 N LYS A 44 12.116 -11.053 -25.736 1.00 0.00 N ATOM 610 CA LYS A 44 13.259 -11.444 -26.589 1.00 0.00 C ATOM 611 C LYS A 44 14.486 -11.843 -25.751 1.00 0.00 C ATOM 612 O LYS A 44 14.987 -12.967 -25.873 1.00 0.00 O ATOM 613 CB LYS A 44 13.643 -10.284 -27.552 1.00 0.00 C ATOM 614 CG LYS A 44 14.770 -10.617 -28.556 1.00 0.00 C ATOM 615 CD LYS A 44 14.386 -11.757 -29.530 1.00 0.00 C ATOM 616 CE LYS A 44 15.537 -12.146 -30.477 1.00 0.00 C ATOM 617 NZ LYS A 44 15.136 -13.198 -31.449 1.00 0.00 N ATOM 0 H LYS A 44 11.902 -10.056 -25.766 1.00 0.00 H new ATOM 0 HA LYS A 44 12.945 -12.311 -27.170 1.00 0.00 H new ATOM 0 HB2 LYS A 44 12.756 -9.986 -28.110 1.00 0.00 H new ATOM 0 HB3 LYS A 44 13.949 -9.424 -26.957 1.00 0.00 H new ATOM 0 HG2 LYS A 44 15.016 -9.723 -29.129 1.00 0.00 H new ATOM 0 HG3 LYS A 44 15.668 -10.901 -28.007 1.00 0.00 H new ATOM 0 HD2 LYS A 44 14.082 -12.632 -28.956 1.00 0.00 H new ATOM 0 HD3 LYS A 44 13.524 -11.449 -30.121 1.00 0.00 H new ATOM 0 HE2 LYS A 44 15.873 -11.262 -31.019 1.00 0.00 H new ATOM 0 HE3 LYS A 44 16.384 -12.501 -29.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 15.942 -13.427 -32.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 14.840 -14.052 -30.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 14.345 -12.852 -32.029 1.00 0.00 H new ATOM 631 N GLU A 45 14.931 -10.923 -24.884 1.00 0.00 N ATOM 632 CA GLU A 45 16.142 -11.101 -24.065 1.00 0.00 C ATOM 633 C GLU A 45 16.297 -9.924 -23.079 1.00 0.00 C ATOM 634 O GLU A 45 16.229 -8.751 -23.478 1.00 0.00 O ATOM 635 CB GLU A 45 17.426 -11.250 -24.951 1.00 0.00 C ATOM 636 CG GLU A 45 17.656 -10.106 -25.957 1.00 0.00 C ATOM 637 CD GLU A 45 18.855 -10.345 -26.889 1.00 0.00 C ATOM 638 OE1 GLU A 45 18.677 -10.953 -27.965 1.00 0.00 O ATOM 639 OE2 GLU A 45 19.983 -9.934 -26.541 1.00 0.00 O ATOM 0 H GLU A 45 14.461 -10.031 -24.729 1.00 0.00 H new ATOM 0 HA GLU A 45 16.028 -12.026 -23.499 1.00 0.00 H new ATOM 0 HB2 GLU A 45 18.295 -11.319 -24.297 1.00 0.00 H new ATOM 0 HB3 GLU A 45 17.364 -12.190 -25.500 1.00 0.00 H new ATOM 0 HG2 GLU A 45 16.757 -9.976 -26.560 1.00 0.00 H new ATOM 0 HG3 GLU A 45 17.810 -9.176 -25.410 1.00 0.00 H new ATOM 646 N ASP A 46 16.464 -10.281 -21.792 1.00 0.00 N ATOM 647 CA ASP A 46 16.783 -9.368 -20.673 1.00 0.00 C ATOM 648 C ASP A 46 15.573 -8.490 -20.260 1.00 0.00 C ATOM 649 O ASP A 46 14.881 -7.894 -21.087 1.00 0.00 O ATOM 650 CB ASP A 46 18.043 -8.492 -20.966 1.00 0.00 C ATOM 651 CG ASP A 46 18.660 -7.869 -19.694 1.00 0.00 C ATOM 652 OD1 ASP A 46 18.100 -6.891 -19.151 1.00 0.00 O ATOM 653 OD2 ASP A 46 19.713 -8.363 -19.233 1.00 0.00 O ATOM 0 H ASP A 46 16.377 -11.251 -21.489 1.00 0.00 H new ATOM 0 HA ASP A 46 17.021 -10.007 -19.823 1.00 0.00 H new ATOM 0 HB2 ASP A 46 18.795 -9.104 -21.465 1.00 0.00 H new ATOM 0 HB3 ASP A 46 17.771 -7.695 -21.658 1.00 0.00 H new ATOM 658 N TYR A 47 15.363 -8.429 -18.946 1.00 0.00 N ATOM 659 CA TYR A 47 14.311 -7.637 -18.281 1.00 0.00 C ATOM 660 C TYR A 47 14.819 -7.253 -16.874 1.00 0.00 C ATOM 661 O TYR A 47 14.048 -6.911 -15.963 1.00 0.00 O ATOM 662 CB TYR A 47 12.997 -8.474 -18.217 1.00 0.00 C ATOM 663 CG TYR A 47 13.206 -9.921 -17.728 1.00 0.00 C ATOM 664 CD1 TYR A 47 13.359 -10.212 -16.371 1.00 0.00 C ATOM 665 CD2 TYR A 47 13.287 -10.986 -18.633 1.00 0.00 C ATOM 666 CE1 TYR A 47 13.579 -11.507 -15.939 1.00 0.00 C ATOM 667 CE2 TYR A 47 13.500 -12.281 -18.198 1.00 0.00 C ATOM 668 CZ TYR A 47 13.650 -12.533 -16.852 1.00 0.00 C ATOM 669 OH TYR A 47 13.880 -13.821 -16.418 1.00 0.00 O ATOM 0 H TYR A 47 15.940 -8.947 -18.283 1.00 0.00 H new ATOM 0 HA TYR A 47 14.091 -6.725 -18.835 1.00 0.00 H new ATOM 0 HB2 TYR A 47 12.291 -7.974 -17.554 1.00 0.00 H new ATOM 0 HB3 TYR A 47 12.543 -8.497 -19.208 1.00 0.00 H new ATOM 0 HD1 TYR A 47 13.305 -9.413 -15.647 1.00 0.00 H new ATOM 0 HD2 TYR A 47 13.181 -10.793 -19.690 1.00 0.00 H new ATOM 0 HE1 TYR A 47 13.695 -11.713 -14.885 1.00 0.00 H new ATOM 0 HE2 TYR A 47 13.549 -13.091 -18.910 1.00 0.00 H new ATOM 0 HH TYR A 47 13.900 -14.427 -17.188 1.00 0.00 H new ATOM 679 N ILE A 48 16.149 -7.305 -16.737 1.00 0.00 N ATOM 680 CA ILE A 48 16.859 -7.297 -15.456 1.00 0.00 C ATOM 681 C ILE A 48 17.153 -5.848 -15.017 1.00 0.00 C ATOM 682 O ILE A 48 17.602 -5.028 -15.822 1.00 0.00 O ATOM 683 CB ILE A 48 18.192 -8.133 -15.606 1.00 0.00 C ATOM 684 CG1 ILE A 48 17.869 -9.564 -16.168 1.00 0.00 C ATOM 685 CG2 ILE A 48 18.975 -8.229 -14.272 1.00 0.00 C ATOM 686 CD1 ILE A 48 19.081 -10.406 -16.534 1.00 0.00 C ATOM 0 H ILE A 48 16.778 -7.355 -17.539 1.00 0.00 H new ATOM 0 HA ILE A 48 16.240 -7.754 -14.684 1.00 0.00 H new ATOM 0 HB ILE A 48 18.835 -7.608 -16.313 1.00 0.00 H new ATOM 0 HG12 ILE A 48 17.282 -10.104 -15.425 1.00 0.00 H new ATOM 0 HG13 ILE A 48 17.241 -9.456 -17.053 1.00 0.00 H new ATOM 0 HG21 ILE A 48 19.883 -8.812 -14.424 1.00 0.00 H new ATOM 0 HG22 ILE A 48 19.240 -7.228 -13.933 1.00 0.00 H new ATOM 0 HG23 ILE A 48 18.354 -8.715 -13.520 1.00 0.00 H new ATOM 0 HD11 ILE A 48 18.751 -11.374 -16.911 1.00 0.00 H new ATOM 0 HD12 ILE A 48 19.660 -9.895 -17.303 1.00 0.00 H new ATOM 0 HD13 ILE A 48 19.702 -10.554 -15.650 1.00 0.00 H new ATOM 698 N CYS A 49 16.877 -5.553 -13.729 1.00 0.00 N ATOM 699 CA CYS A 49 17.038 -4.201 -13.151 1.00 0.00 C ATOM 700 C CYS A 49 18.530 -3.861 -12.973 1.00 0.00 C ATOM 701 O CYS A 49 19.353 -4.769 -12.850 1.00 0.00 O ATOM 702 CB CYS A 49 16.320 -4.122 -11.781 1.00 0.00 C ATOM 703 SG CYS A 49 14.928 -5.274 -11.616 1.00 0.00 S ATOM 0 H CYS A 49 16.537 -6.244 -13.061 1.00 0.00 H new ATOM 0 HA CYS A 49 16.593 -3.479 -13.836 1.00 0.00 H new ATOM 0 HB2 CYS A 49 17.043 -4.324 -10.990 1.00 0.00 H new ATOM 0 HB3 CYS A 49 15.958 -3.105 -11.629 1.00 0.00 H new ATOM 708 N VAL A 50 18.839 -2.557 -12.902 1.00 0.00 N ATOM 709 CA VAL A 50 20.225 -2.039 -12.816 1.00 0.00 C ATOM 710 C VAL A 50 21.015 -2.613 -11.610 1.00 0.00 C ATOM 711 O VAL A 50 22.173 -3.022 -11.759 1.00 0.00 O ATOM 712 CB VAL A 50 20.237 -0.458 -12.799 1.00 0.00 C ATOM 713 CG1 VAL A 50 19.690 0.108 -14.136 1.00 0.00 C ATOM 714 CG2 VAL A 50 19.447 0.119 -11.592 1.00 0.00 C ATOM 0 H VAL A 50 18.132 -1.821 -12.902 1.00 0.00 H new ATOM 0 HA VAL A 50 20.739 -2.384 -13.713 1.00 0.00 H new ATOM 0 HB VAL A 50 21.274 -0.143 -12.685 1.00 0.00 H new ATOM 0 HG11 VAL A 50 19.707 1.197 -14.104 1.00 0.00 H new ATOM 0 HG12 VAL A 50 20.312 -0.240 -14.960 1.00 0.00 H new ATOM 0 HG13 VAL A 50 18.666 -0.235 -14.284 1.00 0.00 H new ATOM 0 HG21 VAL A 50 19.482 1.208 -11.621 1.00 0.00 H new ATOM 0 HG22 VAL A 50 18.410 -0.212 -11.644 1.00 0.00 H new ATOM 0 HG23 VAL A 50 19.894 -0.234 -10.663 1.00 0.00 H new ATOM 724 N ARG A 51 20.367 -2.675 -10.433 1.00 0.00 N ATOM 725 CA ARG A 51 20.985 -3.226 -9.203 1.00 0.00 C ATOM 726 C ARG A 51 21.171 -4.750 -9.318 1.00 0.00 C ATOM 727 O ARG A 51 22.170 -5.307 -8.849 1.00 0.00 O ATOM 728 CB ARG A 51 20.134 -2.867 -7.952 1.00 0.00 C ATOM 729 CG ARG A 51 20.158 -1.370 -7.557 1.00 0.00 C ATOM 730 CD ARG A 51 21.588 -0.867 -7.262 1.00 0.00 C ATOM 731 NE ARG A 51 21.602 0.486 -6.653 1.00 0.00 N ATOM 732 CZ ARG A 51 22.595 1.389 -6.778 1.00 0.00 C ATOM 733 NH1 ARG A 51 23.628 1.165 -7.581 1.00 0.00 N ATOM 734 NH2 ARG A 51 22.540 2.518 -6.081 1.00 0.00 N ATOM 0 H ARG A 51 19.409 -2.349 -10.303 1.00 0.00 H new ATOM 0 HA ARG A 51 21.970 -2.774 -9.086 1.00 0.00 H new ATOM 0 HB2 ARG A 51 19.101 -3.163 -8.136 1.00 0.00 H new ATOM 0 HB3 ARG A 51 20.489 -3.457 -7.107 1.00 0.00 H new ATOM 0 HG2 ARG A 51 19.725 -0.777 -8.362 1.00 0.00 H new ATOM 0 HG3 ARG A 51 19.533 -1.218 -6.677 1.00 0.00 H new ATOM 0 HD2 ARG A 51 22.085 -1.568 -6.592 1.00 0.00 H new ATOM 0 HD3 ARG A 51 22.162 -0.850 -8.189 1.00 0.00 H new ATOM 0 HE ARG A 51 20.793 0.755 -6.093 1.00 0.00 H new ATOM 0 HH11 ARG A 51 23.679 0.298 -8.116 1.00 0.00 H new ATOM 0 HH12 ARG A 51 24.370 1.860 -7.663 1.00 0.00 H new ATOM 0 HH21 ARG A 51 21.752 2.695 -5.458 1.00 0.00 H new ATOM 0 HH22 ARG A 51 23.286 3.208 -6.168 1.00 0.00 H new ATOM 748 N CYS A 52 20.198 -5.399 -9.974 1.00 0.00 N ATOM 749 CA CYS A 52 20.212 -6.855 -10.216 1.00 0.00 C ATOM 750 C CYS A 52 21.336 -7.242 -11.216 1.00 0.00 C ATOM 751 O CYS A 52 21.918 -8.325 -11.114 1.00 0.00 O ATOM 752 CB CYS A 52 18.811 -7.312 -10.712 1.00 0.00 C ATOM 753 SG CYS A 52 17.512 -7.211 -9.425 1.00 0.00 S ATOM 0 H CYS A 52 19.376 -4.930 -10.354 1.00 0.00 H new ATOM 0 HA CYS A 52 20.431 -7.373 -9.282 1.00 0.00 H new ATOM 0 HB2 CYS A 52 18.517 -6.697 -11.563 1.00 0.00 H new ATOM 0 HB3 CYS A 52 18.878 -8.340 -11.069 1.00 0.00 H new ATOM 758 N THR A 53 21.647 -6.320 -12.144 1.00 0.00 N ATOM 759 CA THR A 53 22.685 -6.500 -13.181 1.00 0.00 C ATOM 760 C THR A 53 24.098 -6.432 -12.557 1.00 0.00 C ATOM 761 O THR A 53 24.978 -7.237 -12.889 1.00 0.00 O ATOM 762 CB THR A 53 22.517 -5.412 -14.296 1.00 0.00 C ATOM 763 OG1 THR A 53 21.207 -5.532 -14.879 1.00 0.00 O ATOM 764 CG2 THR A 53 23.583 -5.503 -15.408 1.00 0.00 C ATOM 0 H THR A 53 21.179 -5.415 -12.198 1.00 0.00 H new ATOM 0 HA THR A 53 22.565 -7.485 -13.632 1.00 0.00 H new ATOM 0 HB THR A 53 22.647 -4.442 -13.816 1.00 0.00 H new ATOM 0 HG1 THR A 53 20.530 -5.281 -14.217 1.00 0.00 H new ATOM 0 HG21 THR A 53 23.407 -4.721 -16.146 1.00 0.00 H new ATOM 0 HG22 THR A 53 24.574 -5.375 -14.973 1.00 0.00 H new ATOM 0 HG23 THR A 53 23.522 -6.478 -15.891 1.00 0.00 H new ATOM 772 N VAL A 54 24.296 -5.465 -11.645 1.00 0.00 N ATOM 773 CA VAL A 54 25.586 -5.264 -10.948 1.00 0.00 C ATOM 774 C VAL A 54 25.848 -6.395 -9.926 1.00 0.00 C ATOM 775 O VAL A 54 26.998 -6.806 -9.726 1.00 0.00 O ATOM 776 CB VAL A 54 25.637 -3.842 -10.257 1.00 0.00 C ATOM 777 CG1 VAL A 54 26.960 -3.608 -9.478 1.00 0.00 C ATOM 778 CG2 VAL A 54 25.420 -2.723 -11.310 1.00 0.00 C ATOM 0 H VAL A 54 23.572 -4.801 -11.368 1.00 0.00 H new ATOM 0 HA VAL A 54 26.382 -5.302 -11.692 1.00 0.00 H new ATOM 0 HB VAL A 54 24.828 -3.810 -9.527 1.00 0.00 H new ATOM 0 HG11 VAL A 54 26.944 -2.618 -9.023 1.00 0.00 H new ATOM 0 HG12 VAL A 54 27.062 -4.364 -8.699 1.00 0.00 H new ATOM 0 HG13 VAL A 54 27.804 -3.678 -10.164 1.00 0.00 H new ATOM 0 HG21 VAL A 54 25.458 -1.750 -10.820 1.00 0.00 H new ATOM 0 HG22 VAL A 54 26.203 -2.779 -12.067 1.00 0.00 H new ATOM 0 HG23 VAL A 54 24.447 -2.853 -11.784 1.00 0.00 H new ATOM 788 N LYS A 55 24.764 -6.925 -9.320 1.00 0.00 N ATOM 789 CA LYS A 55 24.856 -8.008 -8.313 1.00 0.00 C ATOM 790 C LYS A 55 25.232 -9.365 -8.960 1.00 0.00 C ATOM 791 O LYS A 55 25.684 -10.283 -8.261 1.00 0.00 O ATOM 792 CB LYS A 55 23.532 -8.126 -7.500 1.00 0.00 C ATOM 793 CG LYS A 55 23.606 -9.137 -6.323 1.00 0.00 C ATOM 794 CD LYS A 55 22.354 -9.147 -5.421 1.00 0.00 C ATOM 795 CE LYS A 55 22.162 -7.837 -4.639 1.00 0.00 C ATOM 796 NZ LYS A 55 23.290 -7.576 -3.700 1.00 0.00 N ATOM 0 H LYS A 55 23.810 -6.620 -9.511 1.00 0.00 H new ATOM 0 HA LYS A 55 25.658 -7.744 -7.624 1.00 0.00 H new ATOM 0 HB2 LYS A 55 23.269 -7.144 -7.107 1.00 0.00 H new ATOM 0 HB3 LYS A 55 22.729 -8.425 -8.173 1.00 0.00 H new ATOM 0 HG2 LYS A 55 23.757 -10.138 -6.727 1.00 0.00 H new ATOM 0 HG3 LYS A 55 24.479 -8.904 -5.713 1.00 0.00 H new ATOM 0 HD2 LYS A 55 21.472 -9.328 -6.036 1.00 0.00 H new ATOM 0 HD3 LYS A 55 22.428 -9.976 -4.717 1.00 0.00 H new ATOM 0 HE2 LYS A 55 22.074 -7.006 -5.339 1.00 0.00 H new ATOM 0 HE3 LYS A 55 21.228 -7.883 -4.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 23.052 -6.771 -3.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 23.457 -8.419 -3.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 24.149 -7.355 -4.243 1.00 0.00 H new ATOM 810 N ASP A 56 25.066 -9.474 -10.303 1.00 0.00 N ATOM 811 CA ASP A 56 25.498 -10.670 -11.076 1.00 0.00 C ATOM 812 C ASP A 56 27.000 -10.967 -10.831 1.00 0.00 C ATOM 813 O ASP A 56 27.420 -12.125 -10.754 1.00 0.00 O ATOM 814 CB ASP A 56 25.230 -10.459 -12.594 1.00 0.00 C ATOM 815 CG ASP A 56 25.595 -11.686 -13.466 1.00 0.00 C ATOM 816 OD1 ASP A 56 26.754 -11.782 -13.940 1.00 0.00 O ATOM 817 OD2 ASP A 56 24.720 -12.558 -13.691 1.00 0.00 O ATOM 0 H ASP A 56 24.635 -8.747 -10.875 1.00 0.00 H new ATOM 0 HA ASP A 56 24.918 -11.527 -10.734 1.00 0.00 H new ATOM 0 HB2 ASP A 56 24.176 -10.222 -12.739 1.00 0.00 H new ATOM 0 HB3 ASP A 56 25.801 -9.597 -12.938 1.00 0.00 H new ATOM 822 N ALA A 57 27.779 -9.889 -10.669 1.00 0.00 N ATOM 823 CA ALA A 57 29.216 -9.946 -10.389 1.00 0.00 C ATOM 824 C ALA A 57 29.587 -8.757 -9.475 1.00 0.00 C ATOM 825 O ALA A 57 29.942 -7.679 -9.978 1.00 0.00 O ATOM 826 CB ALA A 57 30.027 -9.940 -11.701 1.00 0.00 C ATOM 0 H ALA A 57 27.419 -8.936 -10.730 1.00 0.00 H new ATOM 0 HA ALA A 57 29.462 -10.875 -9.874 1.00 0.00 H new ATOM 0 HB1 ALA A 57 31.092 -9.983 -11.471 1.00 0.00 H new ATOM 0 HB2 ALA A 57 29.751 -10.805 -12.303 1.00 0.00 H new ATOM 0 HB3 ALA A 57 29.812 -9.027 -12.257 1.00 0.00 H new ATOM 832 N PRO A 58 29.436 -8.904 -8.107 1.00 0.00 N ATOM 833 CA PRO A 58 29.787 -7.842 -7.136 1.00 0.00 C ATOM 834 C PRO A 58 31.302 -7.556 -7.157 1.00 0.00 C ATOM 835 O PRO A 58 32.094 -8.271 -6.538 1.00 0.00 O ATOM 836 CB PRO A 58 29.302 -8.404 -5.757 1.00 0.00 C ATOM 837 CG PRO A 58 28.383 -9.538 -6.106 1.00 0.00 C ATOM 838 CD PRO A 58 28.901 -10.098 -7.410 1.00 0.00 C ATOM 0 HA PRO A 58 29.318 -6.885 -7.363 1.00 0.00 H new ATOM 0 HB2 PRO A 58 30.142 -8.747 -5.153 1.00 0.00 H new ATOM 0 HB3 PRO A 58 28.784 -7.639 -5.178 1.00 0.00 H new ATOM 0 HG2 PRO A 58 28.385 -10.298 -5.325 1.00 0.00 H new ATOM 0 HG3 PRO A 58 27.355 -9.191 -6.210 1.00 0.00 H new ATOM 0 HD2 PRO A 58 29.675 -10.848 -7.246 1.00 0.00 H new ATOM 0 HD3 PRO A 58 28.109 -10.578 -7.985 1.00 0.00 H new ATOM 846 N SER A 59 31.685 -6.539 -7.938 1.00 0.00 N ATOM 847 CA SER A 59 33.083 -6.142 -8.146 1.00 0.00 C ATOM 848 C SER A 59 33.175 -4.611 -8.278 1.00 0.00 C ATOM 849 O SER A 59 32.140 -3.935 -8.341 1.00 0.00 O ATOM 850 CB SER A 59 33.641 -6.862 -9.400 1.00 0.00 C ATOM 851 OG SER A 59 32.797 -6.670 -10.528 1.00 0.00 O ATOM 0 H SER A 59 31.021 -5.959 -8.452 1.00 0.00 H new ATOM 0 HA SER A 59 33.689 -6.437 -7.289 1.00 0.00 H new ATOM 0 HB2 SER A 59 34.640 -6.486 -9.623 1.00 0.00 H new ATOM 0 HB3 SER A 59 33.740 -7.928 -9.195 1.00 0.00 H new ATOM 0 HG SER A 59 31.926 -7.086 -10.360 1.00 0.00 H new ATOM 857 N ARG A 60 34.420 -4.091 -8.332 1.00 0.00 N ATOM 858 CA ARG A 60 34.727 -2.641 -8.316 1.00 0.00 C ATOM 859 C ARG A 60 34.267 -2.018 -6.983 1.00 0.00 C ATOM 860 O ARG A 60 33.388 -1.148 -6.940 1.00 0.00 O ATOM 861 CB ARG A 60 34.142 -1.888 -9.553 1.00 0.00 C ATOM 862 CG ARG A 60 34.701 -2.363 -10.909 1.00 0.00 C ATOM 863 CD ARG A 60 34.075 -1.619 -12.097 1.00 0.00 C ATOM 864 NE ARG A 60 34.663 -2.036 -13.389 1.00 0.00 N ATOM 865 CZ ARG A 60 33.976 -2.296 -14.513 1.00 0.00 C ATOM 866 NH1 ARG A 60 32.645 -2.303 -14.510 1.00 0.00 N ATOM 867 NH2 ARG A 60 34.625 -2.557 -15.633 1.00 0.00 N ATOM 0 H ARG A 60 35.255 -4.675 -8.389 1.00 0.00 H new ATOM 0 HA ARG A 60 35.808 -2.528 -8.392 1.00 0.00 H new ATOM 0 HB2 ARG A 60 33.059 -2.009 -9.558 1.00 0.00 H new ATOM 0 HB3 ARG A 60 34.344 -0.822 -9.444 1.00 0.00 H new ATOM 0 HG2 ARG A 60 35.781 -2.219 -10.923 1.00 0.00 H new ATOM 0 HG3 ARG A 60 34.520 -3.432 -11.018 1.00 0.00 H new ATOM 0 HD2 ARG A 60 33.001 -1.802 -12.113 1.00 0.00 H new ATOM 0 HD3 ARG A 60 34.214 -0.546 -11.966 1.00 0.00 H new ATOM 0 HE ARG A 60 35.677 -2.134 -13.429 1.00 0.00 H new ATOM 0 HH11 ARG A 60 32.136 -2.109 -13.648 1.00 0.00 H new ATOM 0 HH12 ARG A 60 32.134 -2.502 -15.370 1.00 0.00 H new ATOM 0 HH21 ARG A 60 35.645 -2.561 -15.642 1.00 0.00 H new ATOM 0 HH22 ARG A 60 34.106 -2.755 -16.489 1.00 0.00 H new ATOM 881 N LYS A 61 34.862 -2.523 -5.894 1.00 0.00 N ATOM 882 CA LYS A 61 34.537 -2.124 -4.515 1.00 0.00 C ATOM 883 C LYS A 61 35.830 -2.120 -3.651 1.00 0.00 C ATOM 884 O LYS A 61 36.310 -3.205 -3.250 1.00 0.00 O ATOM 885 CB LYS A 61 33.417 -3.042 -3.924 1.00 0.00 C ATOM 886 CG LYS A 61 33.572 -4.559 -4.215 1.00 0.00 C ATOM 887 CD LYS A 61 32.622 -5.451 -3.373 1.00 0.00 C ATOM 888 CE LYS A 61 33.087 -5.652 -1.909 1.00 0.00 C ATOM 889 NZ LYS A 61 33.111 -4.394 -1.109 1.00 0.00 N ATOM 890 OXT LYS A 61 36.386 -1.028 -3.404 1.00 0.00 O ATOM 0 H LYS A 61 35.594 -3.231 -5.946 1.00 0.00 H new ATOM 0 HA LYS A 61 34.138 -1.110 -4.511 1.00 0.00 H new ATOM 0 HB2 LYS A 61 33.386 -2.899 -2.844 1.00 0.00 H new ATOM 0 HB3 LYS A 61 32.456 -2.711 -4.317 1.00 0.00 H new ATOM 0 HG2 LYS A 61 33.383 -4.739 -5.273 1.00 0.00 H new ATOM 0 HG3 LYS A 61 34.603 -4.855 -4.020 1.00 0.00 H new ATOM 0 HD2 LYS A 61 31.627 -5.005 -3.370 1.00 0.00 H new ATOM 0 HD3 LYS A 61 32.533 -6.425 -3.853 1.00 0.00 H new ATOM 0 HE2 LYS A 61 32.426 -6.369 -1.422 1.00 0.00 H new ATOM 0 HE3 LYS A 61 34.085 -6.090 -1.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 32.992 -4.621 -0.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 34.021 -3.910 -1.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 32.337 -3.772 -1.417 1.00 0.00 H new TER 904 LYS A 61 HETATM 905 ZN ZN A 101 6.270 0.115 -9.754 1.00 0.00 ZN HETATM 906 ZN ZN A 102 15.217 -6.979 -10.026 1.00 0.00 ZN