USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 350 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 14 HIS HD1 : A 14 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 39 HIS HD1 : A 39 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD NoAdj-H: A 42 HIS HD1 : A 42 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Set 1.1: A 36 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 38 THR OG1 : rot 180:sc= 0 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 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.0843 X(o=-0.084,f=-0.41) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.984! X(o=-0.98!,f=-1) USER MOD Single : A 37 HIS : no HD1:sc= -0.5 X(o=-0.5,f=-0.55) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot -55:sc= 0.0833 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.534 -18.558 8.478 1.00 0.00 N ATOM 2 CA GLY A 1 -4.515 -18.423 9.503 1.00 0.00 C ATOM 3 C GLY A 1 -3.135 -18.796 9.000 1.00 0.00 C ATOM 4 O GLY A 1 -2.176 -18.047 9.185 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.459 -18.292 8.871 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.306 -17.935 7.677 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.568 -19.544 8.150 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.501 -17.395 9.864 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.772 -19.056 10.352 1.00 0.00 H new ATOM 8 N SER A 2 -3.033 -19.959 8.365 1.00 0.00 N ATOM 9 CA SER A 2 -1.758 -20.434 7.839 1.00 0.00 C ATOM 10 C SER A 2 -1.722 -20.321 6.318 1.00 0.00 C ATOM 11 O SER A 2 -0.794 -19.747 5.748 1.00 0.00 O ATOM 12 CB SER A 2 -1.517 -21.885 8.260 1.00 0.00 C ATOM 13 OG SER A 2 -0.394 -22.431 7.589 1.00 0.00 O ATOM 0 H SER A 2 -3.818 -20.590 8.202 1.00 0.00 H new ATOM 0 HA SER A 2 -0.967 -19.808 8.251 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.359 -21.933 9.337 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.402 -22.482 8.040 1.00 0.00 H new ATOM 0 HG SER A 2 -0.260 -23.358 7.876 1.00 0.00 H new ATOM 19 N SER A 3 -2.740 -20.874 5.666 1.00 0.00 N ATOM 20 CA SER A 3 -2.824 -20.840 4.210 1.00 0.00 C ATOM 21 C SER A 3 -3.997 -19.978 3.754 1.00 0.00 C ATOM 22 O SER A 3 -4.960 -19.779 4.493 1.00 0.00 O ATOM 23 CB SER A 3 -2.972 -22.258 3.654 1.00 0.00 C ATOM 24 OG SER A 3 -2.454 -22.345 2.337 1.00 0.00 O ATOM 0 H SER A 3 -3.518 -21.351 6.122 1.00 0.00 H new ATOM 0 HA SER A 3 -1.903 -20.401 3.827 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.449 -22.962 4.301 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.024 -22.545 3.654 1.00 0.00 H new ATOM 0 HG SER A 3 -2.558 -23.261 2.004 1.00 0.00 H new ATOM 30 N GLY A 4 -3.907 -19.468 2.529 1.00 0.00 N ATOM 31 CA GLY A 4 -4.967 -18.633 1.994 1.00 0.00 C ATOM 32 C GLY A 4 -4.448 -17.316 1.450 1.00 0.00 C ATOM 33 O GLY A 4 -3.450 -16.785 1.937 1.00 0.00 O ATOM 0 H GLY A 4 -3.120 -19.618 1.898 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.485 -19.172 1.200 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.700 -18.436 2.776 1.00 0.00 H new ATOM 37 N SER A 5 -5.126 -16.789 0.435 1.00 0.00 N ATOM 38 CA SER A 5 -4.724 -15.529 -0.180 1.00 0.00 C ATOM 39 C SER A 5 -5.787 -14.456 0.038 1.00 0.00 C ATOM 40 O SER A 5 -6.868 -14.733 0.555 1.00 0.00 O ATOM 41 CB SER A 5 -4.479 -15.724 -1.677 1.00 0.00 C ATOM 42 OG SER A 5 -3.271 -16.429 -1.908 1.00 0.00 O ATOM 0 H SER A 5 -5.956 -17.215 0.021 1.00 0.00 H new ATOM 0 HA SER A 5 -3.798 -15.200 0.292 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.313 -16.271 -2.117 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.438 -14.754 -2.172 1.00 0.00 H new ATOM 0 HG SER A 5 -3.138 -16.542 -2.872 1.00 0.00 H new ATOM 48 N SER A 6 -5.469 -13.229 -0.362 1.00 0.00 N ATOM 49 CA SER A 6 -6.393 -12.112 -0.208 1.00 0.00 C ATOM 50 C SER A 6 -6.968 -11.692 -1.558 1.00 0.00 C ATOM 51 O SER A 6 -6.248 -11.604 -2.552 1.00 0.00 O ATOM 52 CB SER A 6 -5.687 -10.925 0.450 1.00 0.00 C ATOM 53 OG SER A 6 -6.623 -10.033 1.031 1.00 0.00 O ATOM 0 H SER A 6 -4.579 -12.983 -0.795 1.00 0.00 H new ATOM 0 HA SER A 6 -7.214 -12.437 0.432 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.000 -11.285 1.215 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.089 -10.397 -0.292 1.00 0.00 H new ATOM 0 HG SER A 6 -6.147 -9.284 1.446 1.00 0.00 H new ATOM 59 N GLY A 7 -8.272 -11.433 -1.585 1.00 0.00 N ATOM 60 CA GLY A 7 -8.922 -11.026 -2.817 1.00 0.00 C ATOM 61 C GLY A 7 -8.149 -9.950 -3.552 1.00 0.00 C ATOM 62 O GLY A 7 -7.914 -10.058 -4.755 1.00 0.00 O ATOM 0 H GLY A 7 -8.890 -11.498 -0.776 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.038 -11.894 -3.467 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.924 -10.660 -2.592 1.00 0.00 H new ATOM 66 N GLU A 8 -7.754 -8.907 -2.828 1.00 0.00 N ATOM 67 CA GLU A 8 -7.004 -7.806 -3.421 1.00 0.00 C ATOM 68 C GLU A 8 -5.550 -7.826 -2.960 1.00 0.00 C ATOM 69 O GLU A 8 -5.153 -8.675 -2.161 1.00 0.00 O ATOM 70 CB GLU A 8 -7.648 -6.467 -3.056 1.00 0.00 C ATOM 71 CG GLU A 8 -9.039 -6.281 -3.638 1.00 0.00 C ATOM 72 CD GLU A 8 -9.011 -5.915 -5.110 1.00 0.00 C ATOM 73 OE1 GLU A 8 -8.148 -6.448 -5.838 1.00 0.00 O ATOM 74 OE2 GLU A 8 -9.854 -5.096 -5.533 1.00 0.00 O ATOM 0 H GLU A 8 -7.941 -8.802 -1.831 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.024 -7.928 -4.504 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -7.704 -6.384 -1.971 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.006 -5.658 -3.405 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -9.610 -7.200 -3.507 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.560 -5.501 -3.083 1.00 0.00 H new ATOM 81 N SER A 9 -4.761 -6.886 -3.468 1.00 0.00 N ATOM 82 CA SER A 9 -3.349 -6.798 -3.113 1.00 0.00 C ATOM 83 C SER A 9 -3.099 -5.624 -2.171 1.00 0.00 C ATOM 84 O SER A 9 -3.892 -4.683 -2.107 1.00 0.00 O ATOM 85 CB SER A 9 -2.492 -6.648 -4.371 1.00 0.00 C ATOM 86 OG SER A 9 -2.752 -7.693 -5.292 1.00 0.00 O ATOM 0 H SER A 9 -5.075 -6.174 -4.127 1.00 0.00 H new ATOM 0 HA SER A 9 -3.071 -7.719 -2.601 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.695 -5.686 -4.841 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.437 -6.653 -4.099 1.00 0.00 H new ATOM 0 HG SER A 9 -2.193 -7.574 -6.088 1.00 0.00 H new ATOM 92 N LEU A 10 -1.991 -5.685 -1.441 1.00 0.00 N ATOM 93 CA LEU A 10 -1.634 -4.628 -0.501 1.00 0.00 C ATOM 94 C LEU A 10 -0.127 -4.594 -0.266 1.00 0.00 C ATOM 95 O LEU A 10 0.542 -5.627 -0.310 1.00 0.00 O ATOM 96 CB LEU A 10 -2.364 -4.831 0.827 1.00 0.00 C ATOM 97 CG LEU A 10 -3.888 -4.933 0.746 1.00 0.00 C ATOM 98 CD1 LEU A 10 -4.451 -5.531 2.026 1.00 0.00 C ATOM 99 CD2 LEU A 10 -4.501 -3.567 0.478 1.00 0.00 C ATOM 0 H LEU A 10 -1.324 -6.456 -1.482 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.937 -3.674 -0.933 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.983 -5.740 1.293 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.110 -4.003 1.489 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.145 -5.592 -0.083 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.536 -5.596 1.951 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.037 -6.528 2.174 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.183 -4.898 2.872 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.586 -3.659 0.424 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.235 -2.884 1.285 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.122 -3.177 -0.467 1.00 0.00 H new ATOM 111 N CYS A 11 0.401 -3.401 -0.014 1.00 0.00 N ATOM 112 CA CYS A 11 1.828 -3.232 0.230 1.00 0.00 C ATOM 113 C CYS A 11 2.248 -3.944 1.513 1.00 0.00 C ATOM 114 O CYS A 11 1.594 -3.845 2.551 1.00 0.00 O ATOM 115 CB CYS A 11 2.179 -1.745 0.321 1.00 0.00 C ATOM 116 SG CYS A 11 3.884 -1.351 -0.186 1.00 0.00 S ATOM 0 H CYS A 11 -0.139 -2.536 0.027 1.00 0.00 H new ATOM 0 HA CYS A 11 2.369 -3.676 -0.606 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.486 -1.180 -0.303 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.030 -1.410 1.347 1.00 0.00 H new ATOM 121 N PRO A 12 3.368 -4.679 1.441 1.00 0.00 N ATOM 122 CA PRO A 12 3.902 -5.422 2.587 1.00 0.00 C ATOM 123 C PRO A 12 4.459 -4.500 3.666 1.00 0.00 C ATOM 124 O PRO A 12 4.934 -4.961 4.704 1.00 0.00 O ATOM 125 CB PRO A 12 5.022 -6.265 1.973 1.00 0.00 C ATOM 126 CG PRO A 12 5.441 -5.511 0.758 1.00 0.00 C ATOM 127 CD PRO A 12 4.199 -4.843 0.237 1.00 0.00 C ATOM 0 HA PRO A 12 3.132 -6.011 3.086 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.852 -6.388 2.669 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.670 -7.264 1.717 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.208 -4.775 1.000 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.867 -6.181 0.011 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.424 -3.884 -0.229 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.700 -5.454 -0.515 1.00 0.00 H new ATOM 135 N GLN A 13 4.398 -3.196 3.414 1.00 0.00 N ATOM 136 CA GLN A 13 4.897 -2.211 4.365 1.00 0.00 C ATOM 137 C GLN A 13 3.785 -1.263 4.802 1.00 0.00 C ATOM 138 O GLN A 13 3.702 -0.884 5.971 1.00 0.00 O ATOM 139 CB GLN A 13 6.049 -1.414 3.749 1.00 0.00 C ATOM 140 CG GLN A 13 7.313 -2.233 3.542 1.00 0.00 C ATOM 141 CD GLN A 13 8.538 -1.369 3.317 1.00 0.00 C ATOM 142 OE1 GLN A 13 8.954 -1.145 2.180 1.00 0.00 O ATOM 143 NE2 GLN A 13 9.123 -0.877 4.403 1.00 0.00 N ATOM 0 H GLN A 13 4.008 -2.798 2.560 1.00 0.00 H new ATOM 0 HA GLN A 13 5.261 -2.744 5.243 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.727 -1.009 2.790 1.00 0.00 H new ATOM 0 HB3 GLN A 13 6.278 -0.565 4.393 1.00 0.00 H new ATOM 0 HG2 GLN A 13 7.476 -2.868 4.412 1.00 0.00 H new ATOM 0 HG3 GLN A 13 7.177 -2.894 2.686 1.00 0.00 H new ATOM 0 HE21 GLN A 13 8.744 -1.088 5.326 1.00 0.00 H new ATOM 0 HE22 GLN A 13 9.951 -0.288 4.314 1.00 0.00 H new ATOM 152 N HIS A 14 2.931 -0.885 3.857 1.00 0.00 N ATOM 153 CA HIS A 14 1.823 0.019 4.145 1.00 0.00 C ATOM 154 C HIS A 14 0.500 -0.740 4.184 1.00 0.00 C ATOM 155 O HIS A 14 -0.435 -0.343 4.881 1.00 0.00 O ATOM 156 CB HIS A 14 1.756 1.129 3.095 1.00 0.00 C ATOM 157 CG HIS A 14 3.036 1.892 2.949 1.00 0.00 C ATOM 158 ND1 HIS A 14 4.058 1.494 2.113 1.00 0.00 N ATOM 159 CD2 HIS A 14 3.457 3.037 3.536 1.00 0.00 C ATOM 160 CE1 HIS A 14 5.053 2.360 2.194 1.00 0.00 C ATOM 161 NE2 HIS A 14 4.713 3.306 3.051 1.00 0.00 N ATOM 0 H HIS A 14 2.985 -1.190 2.885 1.00 0.00 H new ATOM 0 HA HIS A 14 1.996 0.466 5.124 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.491 0.692 2.132 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.958 1.822 3.361 1.00 0.00 H new ATOM 0 HD2 HIS A 14 2.907 3.629 4.253 1.00 0.00 H new ATOM 0 HE1 HIS A 14 5.985 2.304 1.652 1.00 0.00 H new ATOM 0 HE2 HIS A 14 5.290 4.106 3.310 1.00 0.00 H new ATOM 169 N HIS A 15 0.427 -1.834 3.432 1.00 0.00 N ATOM 170 CA HIS A 15 -0.782 -2.648 3.381 1.00 0.00 C ATOM 171 C HIS A 15 -1.927 -1.880 2.727 1.00 0.00 C ATOM 172 O HIS A 15 -3.064 -1.926 3.196 1.00 0.00 O ATOM 173 CB HIS A 15 -1.185 -3.088 4.788 1.00 0.00 C ATOM 174 CG HIS A 15 -0.046 -3.629 5.596 1.00 0.00 C ATOM 175 ND1 HIS A 15 0.590 -2.904 6.581 1.00 0.00 N ATOM 176 CD2 HIS A 15 0.570 -4.834 5.561 1.00 0.00 C ATOM 177 CE1 HIS A 15 1.549 -3.638 7.117 1.00 0.00 C ATOM 178 NE2 HIS A 15 1.557 -4.814 6.516 1.00 0.00 N ATOM 0 H HIS A 15 1.191 -2.177 2.850 1.00 0.00 H new ATOM 0 HA HIS A 15 -0.571 -3.532 2.779 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -1.622 -2.239 5.314 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -1.961 -3.850 4.713 1.00 0.00 H new ATOM 0 HD2 HIS A 15 0.330 -5.657 4.905 1.00 0.00 H new ATOM 0 HE1 HIS A 15 2.213 -3.329 7.911 1.00 0.00 H new ATOM 0 HE2 HIS A 15 2.193 -5.583 6.727 1.00 0.00 H new ATOM 186 N GLU A 16 -1.618 -1.175 1.643 1.00 0.00 N ATOM 187 CA GLU A 16 -2.622 -0.397 0.927 1.00 0.00 C ATOM 188 C GLU A 16 -2.794 -0.911 -0.499 1.00 0.00 C ATOM 189 O GLU A 16 -1.828 -1.318 -1.144 1.00 0.00 O ATOM 190 CB GLU A 16 -2.231 1.083 0.904 1.00 0.00 C ATOM 191 CG GLU A 16 -2.117 1.703 2.287 1.00 0.00 C ATOM 192 CD GLU A 16 -3.463 2.107 2.858 1.00 0.00 C ATOM 193 OE1 GLU A 16 -4.052 3.085 2.354 1.00 0.00 O ATOM 194 OE2 GLU A 16 -3.926 1.443 3.809 1.00 0.00 O ATOM 0 H GLU A 16 -0.681 -1.127 1.242 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.571 -0.507 1.451 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.277 1.190 0.387 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.971 1.637 0.326 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.639 0.992 2.961 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -1.470 2.579 2.236 1.00 0.00 H new ATOM 201 N ALA A 17 -4.030 -0.889 -0.985 1.00 0.00 N ATOM 202 CA ALA A 17 -4.330 -1.351 -2.334 1.00 0.00 C ATOM 203 C ALA A 17 -3.235 -0.938 -3.311 1.00 0.00 C ATOM 204 O ALA A 17 -3.097 0.241 -3.644 1.00 0.00 O ATOM 205 CB ALA A 17 -5.678 -0.812 -2.790 1.00 0.00 C ATOM 0 H ALA A 17 -4.841 -0.556 -0.464 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.374 -2.440 -2.317 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.889 -1.165 -3.799 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.458 -1.162 -2.113 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.655 0.278 -2.785 1.00 0.00 H new ATOM 211 N LEU A 18 -2.457 -1.913 -3.768 1.00 0.00 N ATOM 212 CA LEU A 18 -1.372 -1.650 -4.708 1.00 0.00 C ATOM 213 C LEU A 18 -1.919 -1.328 -6.095 1.00 0.00 C ATOM 214 O LEU A 18 -2.634 -2.132 -6.693 1.00 0.00 O ATOM 215 CB LEU A 18 -0.434 -2.855 -4.784 1.00 0.00 C ATOM 216 CG LEU A 18 0.242 -3.264 -3.475 1.00 0.00 C ATOM 217 CD1 LEU A 18 0.829 -4.662 -3.591 1.00 0.00 C ATOM 218 CD2 LEU A 18 1.322 -2.261 -3.097 1.00 0.00 C ATOM 0 H LEU A 18 -2.557 -2.893 -3.503 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.814 -0.785 -4.348 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.000 -3.708 -5.159 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.342 -2.640 -5.519 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.511 -3.272 -2.687 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.306 -4.936 -2.650 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.034 -5.373 -3.815 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.569 -4.681 -4.391 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.793 -2.568 -2.163 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.073 -2.221 -3.886 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.875 -1.275 -2.971 1.00 0.00 H new ATOM 230 N SER A 19 -1.577 -0.147 -6.601 1.00 0.00 N ATOM 231 CA SER A 19 -2.035 0.282 -7.917 1.00 0.00 C ATOM 232 C SER A 19 -0.858 0.704 -8.791 1.00 0.00 C ATOM 233 O SER A 19 -0.911 0.600 -10.017 1.00 0.00 O ATOM 234 CB SER A 19 -3.026 1.440 -7.783 1.00 0.00 C ATOM 235 OG SER A 19 -3.787 1.599 -8.968 1.00 0.00 O ATOM 0 H SER A 19 -0.984 0.529 -6.119 1.00 0.00 H new ATOM 0 HA SER A 19 -2.535 -0.562 -8.393 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.693 1.257 -6.941 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.486 2.362 -7.567 1.00 0.00 H new ATOM 0 HG SER A 19 -4.414 2.344 -8.857 1.00 0.00 H new ATOM 241 N LEU A 20 0.204 1.181 -8.151 1.00 0.00 N ATOM 242 CA LEU A 20 1.396 1.619 -8.869 1.00 0.00 C ATOM 243 C LEU A 20 2.455 0.521 -8.889 1.00 0.00 C ATOM 244 O LEU A 20 2.377 -0.445 -8.130 1.00 0.00 O ATOM 245 CB LEU A 20 1.969 2.883 -8.224 1.00 0.00 C ATOM 246 CG LEU A 20 1.069 4.118 -8.254 1.00 0.00 C ATOM 247 CD1 LEU A 20 1.617 5.201 -7.337 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.929 4.642 -9.676 1.00 0.00 C ATOM 0 H LEU A 20 0.264 1.274 -7.137 1.00 0.00 H new ATOM 0 HA LEU A 20 1.109 1.840 -9.897 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.210 2.659 -7.185 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.906 3.129 -8.723 1.00 0.00 H new ATOM 0 HG LEU A 20 0.081 3.832 -7.894 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.963 6.072 -7.372 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.664 4.823 -6.316 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.617 5.485 -7.666 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.285 5.521 -9.678 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.912 4.911 -10.063 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.490 3.869 -10.307 1.00 0.00 H new ATOM 260 N PHE A 21 3.445 0.676 -9.762 1.00 0.00 N ATOM 261 CA PHE A 21 4.520 -0.301 -9.881 1.00 0.00 C ATOM 262 C PHE A 21 5.811 0.364 -10.351 1.00 0.00 C ATOM 263 O PHE A 21 5.860 0.956 -11.429 1.00 0.00 O ATOM 264 CB PHE A 21 4.122 -1.413 -10.854 1.00 0.00 C ATOM 265 CG PHE A 21 5.280 -2.254 -11.309 1.00 0.00 C ATOM 266 CD1 PHE A 21 6.127 -1.807 -12.310 1.00 0.00 C ATOM 267 CD2 PHE A 21 5.523 -3.492 -10.735 1.00 0.00 C ATOM 268 CE1 PHE A 21 7.193 -2.579 -12.732 1.00 0.00 C ATOM 269 CE2 PHE A 21 6.587 -4.269 -11.152 1.00 0.00 C ATOM 270 CZ PHE A 21 7.424 -3.811 -12.151 1.00 0.00 C ATOM 0 H PHE A 21 3.525 1.470 -10.398 1.00 0.00 H new ATOM 0 HA PHE A 21 4.693 -0.734 -8.896 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.382 -2.055 -10.376 1.00 0.00 H new ATOM 0 HB3 PHE A 21 3.642 -0.968 -11.725 1.00 0.00 H new ATOM 0 HD1 PHE A 21 5.952 -0.844 -12.766 1.00 0.00 H new ATOM 0 HD2 PHE A 21 4.873 -3.854 -9.952 1.00 0.00 H new ATOM 0 HE1 PHE A 21 7.844 -2.220 -13.515 1.00 0.00 H new ATOM 0 HE2 PHE A 21 6.764 -5.233 -10.698 1.00 0.00 H new ATOM 0 HZ PHE A 21 8.258 -4.415 -12.477 1.00 0.00 H new ATOM 280 N CYS A 22 6.853 0.262 -9.533 1.00 0.00 N ATOM 281 CA CYS A 22 8.144 0.853 -9.862 1.00 0.00 C ATOM 282 C CYS A 22 8.829 0.076 -10.983 1.00 0.00 C ATOM 283 O CYS A 22 8.827 -1.156 -10.989 1.00 0.00 O ATOM 284 CB CYS A 22 9.044 0.886 -8.625 1.00 0.00 C ATOM 285 SG CYS A 22 10.531 1.920 -8.815 1.00 0.00 S ATOM 0 H CYS A 22 6.828 -0.225 -8.637 1.00 0.00 H new ATOM 0 HA CYS A 22 7.971 1.873 -10.204 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.465 1.253 -7.777 1.00 0.00 H new ATOM 0 HB3 CYS A 22 9.351 -0.132 -8.385 1.00 0.00 H new ATOM 290 N TYR A 23 9.414 0.803 -11.928 1.00 0.00 N ATOM 291 CA TYR A 23 10.101 0.182 -13.055 1.00 0.00 C ATOM 292 C TYR A 23 11.519 -0.227 -12.670 1.00 0.00 C ATOM 293 O TYR A 23 11.856 -1.410 -12.671 1.00 0.00 O ATOM 294 CB TYR A 23 10.140 1.141 -14.246 1.00 0.00 C ATOM 295 CG TYR A 23 10.311 0.446 -15.577 1.00 0.00 C ATOM 296 CD1 TYR A 23 9.209 0.002 -16.298 1.00 0.00 C ATOM 297 CD2 TYR A 23 11.574 0.231 -16.115 1.00 0.00 C ATOM 298 CE1 TYR A 23 9.360 -0.635 -17.515 1.00 0.00 C ATOM 299 CE2 TYR A 23 11.735 -0.403 -17.331 1.00 0.00 C ATOM 300 CZ TYR A 23 10.625 -0.834 -18.027 1.00 0.00 C ATOM 301 OH TYR A 23 10.781 -1.468 -19.239 1.00 0.00 O ATOM 0 H TYR A 23 9.427 1.823 -11.936 1.00 0.00 H new ATOM 0 HA TYR A 23 9.548 -0.714 -13.336 1.00 0.00 H new ATOM 0 HB2 TYR A 23 9.218 1.722 -14.265 1.00 0.00 H new ATOM 0 HB3 TYR A 23 10.958 1.847 -14.107 1.00 0.00 H new ATOM 0 HD1 TYR A 23 8.217 0.158 -15.900 1.00 0.00 H new ATOM 0 HD2 TYR A 23 12.446 0.566 -15.572 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.493 -0.975 -18.062 1.00 0.00 H new ATOM 0 HE2 TYR A 23 12.724 -0.560 -17.735 1.00 0.00 H new ATOM 0 HH TYR A 23 11.735 -1.528 -19.457 1.00 0.00 H new ATOM 311 N GLU A 24 12.344 0.762 -12.340 1.00 0.00 N ATOM 312 CA GLU A 24 13.727 0.505 -11.953 1.00 0.00 C ATOM 313 C GLU A 24 13.806 -0.640 -10.946 1.00 0.00 C ATOM 314 O GLU A 24 14.605 -1.563 -11.103 1.00 0.00 O ATOM 315 CB GLU A 24 14.356 1.766 -11.358 1.00 0.00 C ATOM 316 CG GLU A 24 15.858 1.853 -11.566 1.00 0.00 C ATOM 317 CD GLU A 24 16.228 2.480 -12.897 1.00 0.00 C ATOM 318 OE1 GLU A 24 15.472 3.353 -13.373 1.00 0.00 O ATOM 319 OE2 GLU A 24 17.273 2.097 -13.462 1.00 0.00 O ATOM 0 H GLU A 24 12.079 1.747 -12.333 1.00 0.00 H new ATOM 0 HA GLU A 24 14.281 0.219 -12.847 1.00 0.00 H new ATOM 0 HB2 GLU A 24 13.885 2.642 -11.804 1.00 0.00 H new ATOM 0 HB3 GLU A 24 14.143 1.799 -10.289 1.00 0.00 H new ATOM 0 HG2 GLU A 24 16.300 2.437 -10.758 1.00 0.00 H new ATOM 0 HG3 GLU A 24 16.288 0.853 -11.508 1.00 0.00 H new ATOM 326 N ASP A 25 12.973 -0.570 -9.914 1.00 0.00 N ATOM 327 CA ASP A 25 12.948 -1.600 -8.881 1.00 0.00 C ATOM 328 C ASP A 25 12.270 -2.867 -9.394 1.00 0.00 C ATOM 329 O ASP A 25 12.551 -3.967 -8.919 1.00 0.00 O ATOM 330 CB ASP A 25 12.222 -1.086 -7.637 1.00 0.00 C ATOM 331 CG ASP A 25 12.726 0.273 -7.193 1.00 0.00 C ATOM 332 OD1 ASP A 25 13.880 0.616 -7.526 1.00 0.00 O ATOM 333 OD2 ASP A 25 11.968 0.994 -6.511 1.00 0.00 O ATOM 0 H ASP A 25 12.306 0.188 -9.770 1.00 0.00 H new ATOM 0 HA ASP A 25 13.978 -1.842 -8.618 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.153 -1.025 -7.843 1.00 0.00 H new ATOM 0 HB3 ASP A 25 12.349 -1.801 -6.824 1.00 0.00 H new ATOM 338 N GLN A 26 11.376 -2.702 -10.364 1.00 0.00 N ATOM 339 CA GLN A 26 10.657 -3.833 -10.938 1.00 0.00 C ATOM 340 C GLN A 26 9.806 -4.531 -9.882 1.00 0.00 C ATOM 341 O GLN A 26 9.753 -5.759 -9.828 1.00 0.00 O ATOM 342 CB GLN A 26 11.640 -4.828 -11.558 1.00 0.00 C ATOM 343 CG GLN A 26 12.111 -4.433 -12.948 1.00 0.00 C ATOM 344 CD GLN A 26 10.971 -4.327 -13.942 1.00 0.00 C ATOM 345 OE1 GLN A 26 10.714 -5.255 -14.710 1.00 0.00 O ATOM 346 NE2 GLN A 26 10.280 -3.193 -13.932 1.00 0.00 N ATOM 0 H GLN A 26 11.133 -1.798 -10.768 1.00 0.00 H new ATOM 0 HA GLN A 26 9.996 -3.453 -11.717 1.00 0.00 H new ATOM 0 HB2 GLN A 26 12.507 -4.925 -10.904 1.00 0.00 H new ATOM 0 HB3 GLN A 26 11.167 -5.809 -11.609 1.00 0.00 H new ATOM 0 HG2 GLN A 26 12.630 -3.476 -12.893 1.00 0.00 H new ATOM 0 HG3 GLN A 26 12.833 -5.168 -13.305 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.528 -2.450 -13.278 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.501 -3.065 -14.578 1.00 0.00 H new ATOM 355 N GLU A 27 9.143 -3.739 -9.046 1.00 0.00 N ATOM 356 CA GLU A 27 8.295 -4.282 -7.991 1.00 0.00 C ATOM 357 C GLU A 27 6.999 -3.486 -7.870 1.00 0.00 C ATOM 358 O GLU A 27 6.814 -2.475 -8.546 1.00 0.00 O ATOM 359 CB GLU A 27 9.039 -4.273 -6.653 1.00 0.00 C ATOM 360 CG GLU A 27 10.374 -4.997 -6.694 1.00 0.00 C ATOM 361 CD GLU A 27 10.857 -5.409 -5.317 1.00 0.00 C ATOM 362 OE1 GLU A 27 10.006 -5.587 -4.420 1.00 0.00 O ATOM 363 OE2 GLU A 27 12.084 -5.554 -5.136 1.00 0.00 O ATOM 0 H GLU A 27 9.176 -2.720 -9.078 1.00 0.00 H new ATOM 0 HA GLU A 27 8.046 -5.310 -8.254 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.205 -3.240 -6.346 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.408 -4.734 -5.893 1.00 0.00 H new ATOM 0 HG2 GLU A 27 10.284 -5.883 -7.323 1.00 0.00 H new ATOM 0 HG3 GLU A 27 11.119 -4.351 -7.158 1.00 0.00 H new ATOM 370 N ALA A 28 6.104 -3.952 -7.004 1.00 0.00 N ATOM 371 CA ALA A 28 4.826 -3.283 -6.793 1.00 0.00 C ATOM 372 C ALA A 28 4.923 -2.254 -5.672 1.00 0.00 C ATOM 373 O ALA A 28 5.576 -2.488 -4.655 1.00 0.00 O ATOM 374 CB ALA A 28 3.742 -4.304 -6.483 1.00 0.00 C ATOM 0 H ALA A 28 6.241 -4.789 -6.438 1.00 0.00 H new ATOM 0 HA ALA A 28 4.563 -2.757 -7.711 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.793 -3.791 -6.328 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.647 -4.998 -7.318 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.008 -4.855 -5.581 1.00 0.00 H new ATOM 380 N VAL A 29 4.270 -1.113 -5.865 1.00 0.00 N ATOM 381 CA VAL A 29 4.283 -0.047 -4.870 1.00 0.00 C ATOM 382 C VAL A 29 2.876 0.485 -4.616 1.00 0.00 C ATOM 383 O VAL A 29 1.955 0.231 -5.393 1.00 0.00 O ATOM 384 CB VAL A 29 5.189 1.119 -5.307 1.00 0.00 C ATOM 385 CG1 VAL A 29 6.642 0.672 -5.365 1.00 0.00 C ATOM 386 CG2 VAL A 29 4.738 1.669 -6.651 1.00 0.00 C ATOM 0 H VAL A 29 3.725 -0.903 -6.701 1.00 0.00 H new ATOM 0 HA VAL A 29 4.678 -0.478 -3.950 1.00 0.00 H new ATOM 0 HB VAL A 29 5.108 1.917 -4.569 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.268 1.509 -5.676 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.957 0.329 -4.379 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.744 -0.143 -6.082 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.389 2.492 -6.944 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.789 0.881 -7.402 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.712 2.029 -6.571 1.00 0.00 H new ATOM 396 N CYS A 30 2.718 1.225 -3.524 1.00 0.00 N ATOM 397 CA CYS A 30 1.424 1.794 -3.167 1.00 0.00 C ATOM 398 C CYS A 30 1.454 3.317 -3.261 1.00 0.00 C ATOM 399 O CYS A 30 2.485 3.909 -3.582 1.00 0.00 O ATOM 400 CB CYS A 30 1.029 1.368 -1.751 1.00 0.00 C ATOM 401 SG CYS A 30 2.030 2.136 -0.437 1.00 0.00 S ATOM 0 H CYS A 30 3.470 1.445 -2.871 1.00 0.00 H new ATOM 0 HA CYS A 30 0.683 1.418 -3.873 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.019 1.618 -1.587 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.115 0.284 -1.672 1.00 0.00 H new ATOM 406 N LEU A 31 0.318 3.944 -2.980 1.00 0.00 N ATOM 407 CA LEU A 31 0.213 5.398 -3.032 1.00 0.00 C ATOM 408 C LEU A 31 1.273 6.052 -2.152 1.00 0.00 C ATOM 409 O LEU A 31 2.181 6.720 -2.648 1.00 0.00 O ATOM 410 CB LEU A 31 -1.181 5.845 -2.590 1.00 0.00 C ATOM 411 CG LEU A 31 -1.301 7.292 -2.108 1.00 0.00 C ATOM 412 CD1 LEU A 31 -1.116 8.257 -3.269 1.00 0.00 C ATOM 413 CD2 LEU A 31 -2.645 7.519 -1.432 1.00 0.00 C ATOM 0 H LEU A 31 -0.544 3.468 -2.714 1.00 0.00 H new ATOM 0 HA LEU A 31 0.378 5.713 -4.062 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.868 5.703 -3.424 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.514 5.187 -1.787 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.514 7.479 -1.378 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.205 9.282 -2.908 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.130 8.111 -3.710 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.881 8.070 -4.023 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.713 8.554 -1.095 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.448 7.314 -2.140 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.739 6.852 -0.575 1.00 0.00 H new ATOM 425 N ILE A 32 1.152 5.855 -0.843 1.00 0.00 N ATOM 426 CA ILE A 32 2.101 6.423 0.106 1.00 0.00 C ATOM 427 C ILE A 32 3.537 6.237 -0.375 1.00 0.00 C ATOM 428 O ILE A 32 4.344 7.166 -0.327 1.00 0.00 O ATOM 429 CB ILE A 32 1.952 5.787 1.500 1.00 0.00 C ATOM 430 CG1 ILE A 32 0.550 6.043 2.054 1.00 0.00 C ATOM 431 CG2 ILE A 32 3.010 6.334 2.447 1.00 0.00 C ATOM 432 CD1 ILE A 32 0.070 4.969 3.005 1.00 0.00 C ATOM 0 H ILE A 32 0.406 5.306 -0.416 1.00 0.00 H new ATOM 0 HA ILE A 32 1.879 7.488 0.176 1.00 0.00 H new ATOM 0 HB ILE A 32 2.095 4.710 1.409 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.542 7.003 2.570 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.151 6.121 1.223 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.892 5.875 3.429 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.001 6.105 2.056 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.896 7.414 2.535 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.931 5.217 3.358 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.045 4.010 2.488 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.749 4.906 3.855 1.00 0.00 H new ATOM 444 N CYS A 33 3.848 5.032 -0.840 1.00 0.00 N ATOM 445 CA CYS A 33 5.185 4.723 -1.331 1.00 0.00 C ATOM 446 C CYS A 33 5.669 5.795 -2.303 1.00 0.00 C ATOM 447 O CYS A 33 6.693 6.439 -2.075 1.00 0.00 O ATOM 448 CB CYS A 33 5.196 3.355 -2.016 1.00 0.00 C ATOM 449 SG CYS A 33 5.568 1.966 -0.898 1.00 0.00 S ATOM 0 H CYS A 33 3.191 4.253 -0.887 1.00 0.00 H new ATOM 0 HA CYS A 33 5.862 4.700 -0.477 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.224 3.185 -2.479 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.933 3.369 -2.819 1.00 0.00 H new ATOM 454 N ALA A 34 4.924 5.982 -3.388 1.00 0.00 N ATOM 455 CA ALA A 34 5.274 6.977 -4.394 1.00 0.00 C ATOM 456 C ALA A 34 5.590 8.322 -3.749 1.00 0.00 C ATOM 457 O ALA A 34 6.733 8.779 -3.773 1.00 0.00 O ATOM 458 CB ALA A 34 4.147 7.126 -5.404 1.00 0.00 C ATOM 0 H ALA A 34 4.074 5.457 -3.593 1.00 0.00 H new ATOM 0 HA ALA A 34 6.169 6.633 -4.913 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.422 7.872 -6.149 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.971 6.170 -5.896 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.239 7.443 -4.892 1.00 0.00 H new ATOM 464 N ILE A 35 4.570 8.951 -3.173 1.00 0.00 N ATOM 465 CA ILE A 35 4.740 10.243 -2.522 1.00 0.00 C ATOM 466 C ILE A 35 5.918 10.220 -1.553 1.00 0.00 C ATOM 467 O ILE A 35 6.632 11.211 -1.404 1.00 0.00 O ATOM 468 CB ILE A 35 3.470 10.660 -1.758 1.00 0.00 C ATOM 469 CG1 ILE A 35 3.115 9.610 -0.703 1.00 0.00 C ATOM 470 CG2 ILE A 35 2.312 10.860 -2.724 1.00 0.00 C ATOM 471 CD1 ILE A 35 1.991 10.033 0.217 1.00 0.00 C ATOM 0 H ILE A 35 3.618 8.586 -3.144 1.00 0.00 H new ATOM 0 HA ILE A 35 4.935 10.970 -3.310 1.00 0.00 H new ATOM 0 HB ILE A 35 3.663 11.606 -1.252 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.834 8.684 -1.204 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.001 9.393 -0.106 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.422 11.154 -2.169 1.00 0.00 H new ATOM 0 HG22 ILE A 35 2.567 11.640 -3.441 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.117 9.929 -3.256 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.794 9.240 0.939 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.276 10.942 0.746 1.00 0.00 H new ATOM 0 HD13 ILE A 35 1.092 10.222 -0.370 1.00 0.00 H new ATOM 483 N SER A 36 6.115 9.081 -0.897 1.00 0.00 N ATOM 484 CA SER A 36 7.205 8.928 0.059 1.00 0.00 C ATOM 485 C SER A 36 8.552 9.203 -0.603 1.00 0.00 C ATOM 486 O SER A 36 8.658 9.236 -1.830 1.00 0.00 O ATOM 487 CB SER A 36 7.195 7.519 0.655 1.00 0.00 C ATOM 488 OG SER A 36 7.993 7.454 1.825 1.00 0.00 O ATOM 0 H SER A 36 5.534 8.250 -1.010 1.00 0.00 H new ATOM 0 HA SER A 36 7.058 9.654 0.859 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.172 7.229 0.892 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.566 6.806 -0.082 1.00 0.00 H new ATOM 0 HG SER A 36 7.969 6.544 2.187 1.00 0.00 H new ATOM 494 N HIS A 37 9.579 9.400 0.217 1.00 0.00 N ATOM 495 CA HIS A 37 10.920 9.672 -0.288 1.00 0.00 C ATOM 496 C HIS A 37 11.681 8.373 -0.534 1.00 0.00 C ATOM 497 O HIS A 37 12.879 8.281 -0.264 1.00 0.00 O ATOM 498 CB HIS A 37 11.691 10.549 0.699 1.00 0.00 C ATOM 499 CG HIS A 37 13.025 10.996 0.186 1.00 0.00 C ATOM 500 ND1 HIS A 37 13.200 11.573 -1.054 1.00 0.00 N ATOM 501 CD2 HIS A 37 14.253 10.951 0.754 1.00 0.00 C ATOM 502 CE1 HIS A 37 14.478 11.861 -1.228 1.00 0.00 C ATOM 503 NE2 HIS A 37 15.138 11.494 -0.144 1.00 0.00 N ATOM 0 H HIS A 37 9.508 9.376 1.234 1.00 0.00 H new ATOM 0 HA HIS A 37 10.824 10.202 -1.236 1.00 0.00 H new ATOM 0 HB2 HIS A 37 11.090 11.426 0.939 1.00 0.00 H new ATOM 0 HB3 HIS A 37 11.834 9.997 1.628 1.00 0.00 H new ATOM 0 HD2 HIS A 37 14.492 10.560 1.732 1.00 0.00 H new ATOM 0 HE1 HIS A 37 14.909 12.318 -2.106 1.00 0.00 H new ATOM 0 HE2 HIS A 37 16.142 11.597 0.002 1.00 0.00 H new ATOM 511 N THR A 38 10.978 7.369 -1.049 1.00 0.00 N ATOM 512 CA THR A 38 11.586 6.075 -1.331 1.00 0.00 C ATOM 513 C THR A 38 11.602 5.788 -2.828 1.00 0.00 C ATOM 514 O THR A 38 12.603 5.317 -3.369 1.00 0.00 O ATOM 515 CB THR A 38 10.841 4.935 -0.610 1.00 0.00 C ATOM 516 OG1 THR A 38 10.737 5.226 0.788 1.00 0.00 O ATOM 517 CG2 THR A 38 11.561 3.609 -0.805 1.00 0.00 C ATOM 0 H THR A 38 9.986 7.428 -1.279 1.00 0.00 H new ATOM 0 HA THR A 38 12.611 6.121 -0.962 1.00 0.00 H new ATOM 0 HB THR A 38 9.842 4.854 -1.040 1.00 0.00 H new ATOM 0 HG1 THR A 38 10.261 4.498 1.239 1.00 0.00 H new ATOM 0 HG21 THR A 38 11.016 2.820 -0.287 1.00 0.00 H new ATOM 0 HG22 THR A 38 11.613 3.376 -1.869 1.00 0.00 H new ATOM 0 HG23 THR A 38 12.570 3.680 -0.399 1.00 0.00 H new ATOM 525 N HIS A 39 10.488 6.076 -3.493 1.00 0.00 N ATOM 526 CA HIS A 39 10.375 5.851 -4.930 1.00 0.00 C ATOM 527 C HIS A 39 9.952 7.128 -5.648 1.00 0.00 C ATOM 528 O HIS A 39 9.131 7.093 -6.566 1.00 0.00 O ATOM 529 CB HIS A 39 9.370 4.734 -5.215 1.00 0.00 C ATOM 530 CG HIS A 39 9.709 3.438 -4.545 1.00 0.00 C ATOM 531 ND1 HIS A 39 10.464 2.454 -5.149 1.00 0.00 N ATOM 532 CD2 HIS A 39 9.394 2.967 -3.316 1.00 0.00 C ATOM 533 CE1 HIS A 39 10.596 1.433 -4.321 1.00 0.00 C ATOM 534 NE2 HIS A 39 9.956 1.720 -3.201 1.00 0.00 N ATOM 0 H HIS A 39 9.651 6.466 -3.060 1.00 0.00 H new ATOM 0 HA HIS A 39 11.354 5.552 -5.304 1.00 0.00 H new ATOM 0 HB2 HIS A 39 8.381 5.055 -4.888 1.00 0.00 H new ATOM 0 HB3 HIS A 39 9.314 4.573 -6.292 1.00 0.00 H new ATOM 0 HD2 HIS A 39 8.809 3.477 -2.565 1.00 0.00 H new ATOM 0 HE1 HIS A 39 11.135 0.520 -4.525 1.00 0.00 H new ATOM 0 HE2 HIS A 39 9.890 1.113 -2.384 1.00 0.00 H new ATOM 542 N ARG A 40 10.516 8.254 -5.225 1.00 0.00 N ATOM 543 CA ARG A 40 10.196 9.543 -5.827 1.00 0.00 C ATOM 544 C ARG A 40 10.932 9.722 -7.152 1.00 0.00 C ATOM 545 O ARG A 40 10.311 9.870 -8.204 1.00 0.00 O ATOM 546 CB ARG A 40 10.558 10.681 -4.872 1.00 0.00 C ATOM 547 CG ARG A 40 9.980 12.026 -5.279 1.00 0.00 C ATOM 548 CD ARG A 40 8.542 12.179 -4.807 1.00 0.00 C ATOM 549 NE ARG A 40 7.918 13.389 -5.338 1.00 0.00 N ATOM 550 CZ ARG A 40 8.252 14.616 -4.956 1.00 0.00 C ATOM 551 NH1 ARG A 40 9.200 14.796 -4.046 1.00 0.00 N ATOM 552 NH2 ARG A 40 7.639 15.667 -5.484 1.00 0.00 N ATOM 0 H ARG A 40 11.197 8.300 -4.467 1.00 0.00 H new ATOM 0 HA ARG A 40 9.124 9.569 -6.020 1.00 0.00 H new ATOM 0 HB2 ARG A 40 10.204 10.431 -3.872 1.00 0.00 H new ATOM 0 HB3 ARG A 40 11.643 10.764 -4.815 1.00 0.00 H new ATOM 0 HG2 ARG A 40 10.589 12.827 -4.860 1.00 0.00 H new ATOM 0 HG3 ARG A 40 10.021 12.128 -6.363 1.00 0.00 H new ATOM 0 HD2 ARG A 40 7.964 11.308 -5.116 1.00 0.00 H new ATOM 0 HD3 ARG A 40 8.519 12.207 -3.718 1.00 0.00 H new ATOM 0 HE ARG A 40 7.186 13.285 -6.041 1.00 0.00 H new ATOM 0 HH11 ARG A 40 9.675 13.991 -3.638 1.00 0.00 H new ATOM 0 HH12 ARG A 40 9.455 15.740 -3.754 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.910 15.533 -6.185 1.00 0.00 H new ATOM 0 HH22 ARG A 40 7.897 16.609 -5.189 1.00 0.00 H new ATOM 566 N ALA A 41 12.260 9.709 -7.091 1.00 0.00 N ATOM 567 CA ALA A 41 13.081 9.869 -8.285 1.00 0.00 C ATOM 568 C ALA A 41 13.194 8.556 -9.053 1.00 0.00 C ATOM 569 O ALA A 41 14.273 8.190 -9.521 1.00 0.00 O ATOM 570 CB ALA A 41 14.462 10.385 -7.910 1.00 0.00 C ATOM 0 H ALA A 41 12.790 9.589 -6.228 1.00 0.00 H new ATOM 0 HA ALA A 41 12.597 10.599 -8.934 1.00 0.00 H new ATOM 0 HB1 ALA A 41 15.065 10.500 -8.811 1.00 0.00 H new ATOM 0 HB2 ALA A 41 14.367 11.350 -7.412 1.00 0.00 H new ATOM 0 HB3 ALA A 41 14.945 9.676 -7.238 1.00 0.00 H new ATOM 576 N HIS A 42 12.075 7.851 -9.179 1.00 0.00 N ATOM 577 CA HIS A 42 12.049 6.578 -9.890 1.00 0.00 C ATOM 578 C HIS A 42 10.988 6.590 -10.987 1.00 0.00 C ATOM 579 O HIS A 42 10.180 7.515 -11.074 1.00 0.00 O ATOM 580 CB HIS A 42 11.780 5.430 -8.916 1.00 0.00 C ATOM 581 CG HIS A 42 13.003 4.962 -8.190 1.00 0.00 C ATOM 582 ND1 HIS A 42 12.956 4.100 -7.114 1.00 0.00 N ATOM 583 CD2 HIS A 42 14.313 5.237 -8.392 1.00 0.00 C ATOM 584 CE1 HIS A 42 14.184 3.868 -6.685 1.00 0.00 C ATOM 585 NE2 HIS A 42 15.026 4.546 -7.444 1.00 0.00 N ATOM 0 H HIS A 42 11.174 8.140 -8.798 1.00 0.00 H new ATOM 0 HA HIS A 42 13.024 6.429 -10.354 1.00 0.00 H new ATOM 0 HB2 HIS A 42 11.035 5.750 -8.187 1.00 0.00 H new ATOM 0 HB3 HIS A 42 11.350 4.592 -9.465 1.00 0.00 H new ATOM 0 HD2 HIS A 42 14.721 5.881 -9.157 1.00 0.00 H new ATOM 0 HE1 HIS A 42 14.454 3.232 -5.855 1.00 0.00 H new ATOM 0 HE2 HIS A 42 16.041 4.555 -7.342 1.00 0.00 H new ATOM 593 N THR A 43 10.997 5.556 -11.823 1.00 0.00 N ATOM 594 CA THR A 43 10.038 5.449 -12.915 1.00 0.00 C ATOM 595 C THR A 43 8.861 4.561 -12.527 1.00 0.00 C ATOM 596 O THR A 43 8.828 3.376 -12.860 1.00 0.00 O ATOM 597 CB THR A 43 10.696 4.882 -14.187 1.00 0.00 C ATOM 598 OG1 THR A 43 11.840 5.668 -14.538 1.00 0.00 O ATOM 599 CG2 THR A 43 9.710 4.867 -15.345 1.00 0.00 C ATOM 0 H THR A 43 11.658 4.781 -11.764 1.00 0.00 H new ATOM 0 HA THR A 43 9.678 6.457 -13.120 1.00 0.00 H new ATOM 0 HB THR A 43 11.008 3.858 -13.983 1.00 0.00 H new ATOM 0 HG1 THR A 43 12.254 5.300 -15.347 1.00 0.00 H new ATOM 0 HG21 THR A 43 10.197 4.463 -16.232 1.00 0.00 H new ATOM 0 HG22 THR A 43 8.854 4.245 -15.086 1.00 0.00 H new ATOM 0 HG23 THR A 43 9.372 5.883 -15.548 1.00 0.00 H new ATOM 607 N VAL A 44 7.895 5.141 -11.822 1.00 0.00 N ATOM 608 CA VAL A 44 6.714 4.402 -11.390 1.00 0.00 C ATOM 609 C VAL A 44 5.622 4.443 -12.452 1.00 0.00 C ATOM 610 O VAL A 44 5.271 5.510 -12.957 1.00 0.00 O ATOM 611 CB VAL A 44 6.153 4.963 -10.070 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.873 4.238 -9.683 1.00 0.00 C ATOM 613 CG2 VAL A 44 7.191 4.857 -8.962 1.00 0.00 C ATOM 0 H VAL A 44 7.907 6.121 -11.538 1.00 0.00 H new ATOM 0 HA VAL A 44 7.026 3.369 -11.234 1.00 0.00 H new ATOM 0 HB VAL A 44 5.916 6.017 -10.215 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.491 4.648 -8.748 1.00 0.00 H new ATOM 0 HG12 VAL A 44 4.128 4.370 -10.468 1.00 0.00 H new ATOM 0 HG13 VAL A 44 5.081 3.176 -9.555 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.778 5.258 -8.037 1.00 0.00 H new ATOM 0 HG22 VAL A 44 7.461 3.811 -8.816 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.079 5.426 -9.239 1.00 0.00 H new ATOM 623 N VAL A 45 5.086 3.274 -12.787 1.00 0.00 N ATOM 624 CA VAL A 45 4.031 3.175 -13.789 1.00 0.00 C ATOM 625 C VAL A 45 2.758 2.588 -13.190 1.00 0.00 C ATOM 626 O VAL A 45 2.795 1.706 -12.332 1.00 0.00 O ATOM 627 CB VAL A 45 4.471 2.308 -14.984 1.00 0.00 C ATOM 628 CG1 VAL A 45 5.737 2.868 -15.613 1.00 0.00 C ATOM 629 CG2 VAL A 45 4.675 0.865 -14.548 1.00 0.00 C ATOM 0 H VAL A 45 5.365 2.382 -12.379 1.00 0.00 H new ATOM 0 HA VAL A 45 3.831 4.188 -14.139 1.00 0.00 H new ATOM 0 HB VAL A 45 3.682 2.328 -15.736 1.00 0.00 H new ATOM 0 HG11 VAL A 45 6.032 2.242 -16.455 1.00 0.00 H new ATOM 0 HG12 VAL A 45 5.551 3.883 -15.963 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.537 2.880 -14.872 1.00 0.00 H new ATOM 0 HG21 VAL A 45 4.986 0.267 -15.404 1.00 0.00 H new ATOM 0 HG22 VAL A 45 5.445 0.823 -13.778 1.00 0.00 H new ATOM 0 HG23 VAL A 45 3.741 0.470 -14.149 1.00 0.00 H new ATOM 639 N PRO A 46 1.602 3.086 -13.653 1.00 0.00 N ATOM 640 CA PRO A 46 0.294 2.625 -13.178 1.00 0.00 C ATOM 641 C PRO A 46 -0.021 1.205 -13.636 1.00 0.00 C ATOM 642 O PRO A 46 0.182 0.858 -14.801 1.00 0.00 O ATOM 643 CB PRO A 46 -0.684 3.620 -13.809 1.00 0.00 C ATOM 644 CG PRO A 46 0.019 4.125 -15.022 1.00 0.00 C ATOM 645 CD PRO A 46 1.482 4.138 -14.677 1.00 0.00 C ATOM 0 HA PRO A 46 0.245 2.590 -12.090 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -1.626 3.138 -14.069 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -0.921 4.432 -13.122 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -0.174 3.482 -15.881 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -0.328 5.124 -15.287 1.00 0.00 H new ATOM 0 HD2 PRO A 46 2.102 3.924 -15.548 1.00 0.00 H new ATOM 0 HD3 PRO A 46 1.796 5.109 -14.294 1.00 0.00 H new ATOM 653 N LEU A 47 -0.519 0.388 -12.715 1.00 0.00 N ATOM 654 CA LEU A 47 -0.864 -0.995 -13.025 1.00 0.00 C ATOM 655 C LEU A 47 -2.306 -1.102 -13.510 1.00 0.00 C ATOM 656 O LEU A 47 -2.561 -1.499 -14.646 1.00 0.00 O ATOM 657 CB LEU A 47 -0.661 -1.880 -11.794 1.00 0.00 C ATOM 658 CG LEU A 47 0.786 -2.084 -11.345 1.00 0.00 C ATOM 659 CD1 LEU A 47 0.833 -2.751 -9.979 1.00 0.00 C ATOM 660 CD2 LEU A 47 1.551 -2.909 -12.369 1.00 0.00 C ATOM 0 H LEU A 47 -0.693 0.659 -11.747 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.206 -1.337 -13.824 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.220 -1.448 -10.964 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.098 -2.857 -11.998 1.00 0.00 H new ATOM 0 HG LEU A 47 1.262 -1.107 -11.266 1.00 0.00 H new ATOM 0 HD11 LEU A 47 1.871 -2.888 -9.676 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.322 -2.123 -9.249 1.00 0.00 H new ATOM 0 HD13 LEU A 47 0.339 -3.721 -10.031 1.00 0.00 H new ATOM 0 HD21 LEU A 47 2.579 -3.044 -12.033 1.00 0.00 H new ATOM 0 HD22 LEU A 47 1.075 -3.883 -12.481 1.00 0.00 H new ATOM 0 HD23 LEU A 47 1.548 -2.392 -13.328 1.00 0.00 H new ATOM 672 N SER A 48 -3.245 -0.742 -12.641 1.00 0.00 N ATOM 673 CA SER A 48 -4.662 -0.798 -12.980 1.00 0.00 C ATOM 674 C SER A 48 -4.911 -0.226 -14.372 1.00 0.00 C ATOM 675 O SER A 48 -4.277 0.748 -14.777 1.00 0.00 O ATOM 676 CB SER A 48 -5.487 -0.030 -11.945 1.00 0.00 C ATOM 677 OG SER A 48 -6.789 -0.577 -11.823 1.00 0.00 O ATOM 0 H SER A 48 -3.050 -0.408 -11.697 1.00 0.00 H new ATOM 0 HA SER A 48 -4.970 -1.844 -12.976 1.00 0.00 H new ATOM 0 HB2 SER A 48 -4.984 -0.061 -10.979 1.00 0.00 H new ATOM 0 HB3 SER A 48 -5.555 1.018 -12.235 1.00 0.00 H new ATOM 0 HG SER A 48 -7.296 -0.070 -11.155 1.00 0.00 H new ATOM 683 N GLY A 49 -5.840 -0.838 -15.100 1.00 0.00 N ATOM 684 CA GLY A 49 -6.157 -0.376 -16.438 1.00 0.00 C ATOM 685 C GLY A 49 -6.541 -1.511 -17.367 1.00 0.00 C ATOM 686 O GLY A 49 -6.024 -2.624 -17.268 1.00 0.00 O ATOM 0 H GLY A 49 -6.379 -1.646 -14.787 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -6.977 0.341 -16.387 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -5.297 0.152 -16.850 1.00 0.00 H new ATOM 690 N PRO A 50 -7.470 -1.234 -18.295 1.00 0.00 N ATOM 691 CA PRO A 50 -7.944 -2.228 -19.262 1.00 0.00 C ATOM 692 C PRO A 50 -6.880 -2.586 -20.294 1.00 0.00 C ATOM 693 O PRO A 50 -7.129 -3.368 -21.211 1.00 0.00 O ATOM 694 CB PRO A 50 -9.128 -1.531 -19.935 1.00 0.00 C ATOM 695 CG PRO A 50 -8.849 -0.075 -19.782 1.00 0.00 C ATOM 696 CD PRO A 50 -8.128 0.071 -18.470 1.00 0.00 C ATOM 0 HA PRO A 50 -8.204 -3.172 -18.782 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -9.207 -1.811 -20.986 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -10.070 -1.805 -19.461 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -8.239 0.294 -20.606 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -9.774 0.502 -19.786 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -7.404 0.885 -18.498 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -8.818 0.286 -17.654 1.00 0.00 H new ATOM 704 N SER A 51 -5.692 -2.009 -20.138 1.00 0.00 N ATOM 705 CA SER A 51 -4.591 -2.265 -21.058 1.00 0.00 C ATOM 706 C SER A 51 -4.815 -1.549 -22.387 1.00 0.00 C ATOM 707 O SER A 51 -4.560 -2.105 -23.455 1.00 0.00 O ATOM 708 CB SER A 51 -4.436 -3.769 -21.296 1.00 0.00 C ATOM 709 OG SER A 51 -3.167 -4.069 -21.850 1.00 0.00 O ATOM 0 H SER A 51 -5.468 -1.361 -19.383 1.00 0.00 H new ATOM 0 HA SER A 51 -3.677 -1.879 -20.607 1.00 0.00 H new ATOM 0 HB2 SER A 51 -4.561 -4.304 -20.355 1.00 0.00 H new ATOM 0 HB3 SER A 51 -5.221 -4.117 -21.967 1.00 0.00 H new ATOM 0 HG SER A 51 -3.034 -3.543 -22.666 1.00 0.00 H new ATOM 715 N SER A 52 -5.295 -0.312 -22.311 1.00 0.00 N ATOM 716 CA SER A 52 -5.559 0.480 -23.507 1.00 0.00 C ATOM 717 C SER A 52 -4.515 1.580 -23.671 1.00 0.00 C ATOM 718 O SER A 52 -3.942 1.753 -24.746 1.00 0.00 O ATOM 719 CB SER A 52 -6.958 1.095 -23.439 1.00 0.00 C ATOM 720 OG SER A 52 -7.929 0.213 -23.975 1.00 0.00 O ATOM 0 H SER A 52 -5.509 0.163 -21.434 1.00 0.00 H new ATOM 0 HA SER A 52 -5.503 -0.182 -24.371 1.00 0.00 H new ATOM 0 HB2 SER A 52 -7.206 1.328 -22.404 1.00 0.00 H new ATOM 0 HB3 SER A 52 -6.973 2.035 -23.990 1.00 0.00 H new ATOM 0 HG SER A 52 -8.815 0.628 -23.918 1.00 0.00 H new ATOM 726 N GLY A 53 -4.273 2.323 -22.595 1.00 0.00 N ATOM 727 CA GLY A 53 -3.298 3.397 -22.639 1.00 0.00 C ATOM 728 C GLY A 53 -2.632 3.631 -21.298 1.00 0.00 C ATOM 729 O GLY A 53 -3.199 4.332 -20.461 1.00 0.00 O ATOM 0 H GLY A 53 -4.735 2.200 -21.694 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -2.537 3.162 -23.383 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -3.788 4.315 -22.963 1.00 0.00 H new TER 733 GLY A 53 HETATM 734 ZN ZN A 201 3.903 1.007 0.186 1.00 0.00 ZN HETATM 735 ZN ZN A 401 11.415 2.797 -6.915 1.00 0.00 ZN