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 37 HIS : no HD1:sc= -0.247 X(o=-0.25,f=-0.028) 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 24:sc= 0.0206 USER MOD Single : A 5 SER OG : rot 38:sc= 0.226 USER MOD Single : A 6 SER OG : rot -56:sc= 0.0204 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.0562 K(o=-0.056,f=-2.1!) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=-3.7e-05) 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= -0.131 X(o=-0.13,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 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 180:sc= -0.0366 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -24.198 -14.163 -4.050 1.00 0.00 N ATOM 2 CA GLY A 1 -23.202 -13.240 -4.561 1.00 0.00 C ATOM 3 C GLY A 1 -22.612 -12.363 -3.474 1.00 0.00 C ATOM 4 O GLY A 1 -23.008 -11.208 -3.315 1.00 0.00 O ATOM 0 H1 GLY A 1 -24.571 -14.739 -4.831 1.00 0.00 H new ATOM 0 H2 GLY A 1 -23.763 -14.784 -3.338 1.00 0.00 H new ATOM 0 H3 GLY A 1 -24.976 -13.628 -3.613 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -22.403 -13.803 -5.043 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -23.654 -12.610 -5.327 1.00 0.00 H new ATOM 8 N SER A 2 -21.664 -12.913 -2.722 1.00 0.00 N ATOM 9 CA SER A 2 -21.023 -12.175 -1.640 1.00 0.00 C ATOM 10 C SER A 2 -19.891 -11.302 -2.174 1.00 0.00 C ATOM 11 O SER A 2 -19.483 -11.433 -3.328 1.00 0.00 O ATOM 12 CB SER A 2 -20.482 -13.142 -0.585 1.00 0.00 C ATOM 13 OG SER A 2 -21.538 -13.819 0.075 1.00 0.00 O ATOM 0 H SER A 2 -21.323 -13.867 -2.842 1.00 0.00 H new ATOM 0 HA SER A 2 -21.771 -11.529 -1.181 1.00 0.00 H new ATOM 0 HB2 SER A 2 -19.820 -13.867 -1.058 1.00 0.00 H new ATOM 0 HB3 SER A 2 -19.886 -12.593 0.144 1.00 0.00 H new ATOM 0 HG SER A 2 -21.166 -14.432 0.743 1.00 0.00 H new ATOM 19 N SER A 3 -19.389 -10.411 -1.325 1.00 0.00 N ATOM 20 CA SER A 3 -18.307 -9.513 -1.712 1.00 0.00 C ATOM 21 C SER A 3 -17.116 -9.661 -0.770 1.00 0.00 C ATOM 22 O SER A 3 -17.257 -9.561 0.448 1.00 0.00 O ATOM 23 CB SER A 3 -18.794 -8.063 -1.711 1.00 0.00 C ATOM 24 OG SER A 3 -19.046 -7.610 -0.392 1.00 0.00 O ATOM 0 H SER A 3 -19.714 -10.292 -0.365 1.00 0.00 H new ATOM 0 HA SER A 3 -17.988 -9.781 -2.719 1.00 0.00 H new ATOM 0 HB2 SER A 3 -18.046 -7.425 -2.181 1.00 0.00 H new ATOM 0 HB3 SER A 3 -19.703 -7.981 -2.307 1.00 0.00 H new ATOM 0 HG SER A 3 -18.519 -8.140 0.242 1.00 0.00 H new ATOM 30 N GLY A 4 -15.941 -9.900 -1.345 1.00 0.00 N ATOM 31 CA GLY A 4 -14.741 -10.059 -0.544 1.00 0.00 C ATOM 32 C GLY A 4 -13.510 -9.498 -1.226 1.00 0.00 C ATOM 33 O GLY A 4 -13.130 -8.351 -0.991 1.00 0.00 O ATOM 0 H GLY A 4 -15.799 -9.986 -2.351 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.880 -9.561 0.415 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -14.586 -11.117 -0.334 1.00 0.00 H new ATOM 37 N SER A 5 -12.883 -10.308 -2.073 1.00 0.00 N ATOM 38 CA SER A 5 -11.683 -9.888 -2.787 1.00 0.00 C ATOM 39 C SER A 5 -11.293 -10.916 -3.845 1.00 0.00 C ATOM 40 O SER A 5 -10.983 -12.063 -3.527 1.00 0.00 O ATOM 41 CB SER A 5 -10.526 -9.682 -1.808 1.00 0.00 C ATOM 42 OG SER A 5 -10.345 -10.822 -0.986 1.00 0.00 O ATOM 0 H SER A 5 -13.186 -11.259 -2.282 1.00 0.00 H new ATOM 0 HA SER A 5 -11.899 -8.943 -3.286 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.609 -9.479 -2.361 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.723 -8.809 -1.186 1.00 0.00 H new ATOM 0 HG SER A 5 -10.505 -11.633 -1.512 1.00 0.00 H new ATOM 48 N SER A 6 -11.311 -10.494 -5.106 1.00 0.00 N ATOM 49 CA SER A 6 -10.963 -11.378 -6.212 1.00 0.00 C ATOM 50 C SER A 6 -9.543 -11.106 -6.698 1.00 0.00 C ATOM 51 O SER A 6 -9.279 -11.087 -7.900 1.00 0.00 O ATOM 52 CB SER A 6 -11.952 -11.200 -7.366 1.00 0.00 C ATOM 53 OG SER A 6 -11.935 -12.322 -8.230 1.00 0.00 O ATOM 0 H SER A 6 -11.563 -9.546 -5.386 1.00 0.00 H new ATOM 0 HA SER A 6 -11.015 -12.406 -5.853 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.957 -11.058 -6.969 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.701 -10.300 -7.928 1.00 0.00 H new ATOM 0 HG SER A 6 -11.023 -12.469 -8.557 1.00 0.00 H new ATOM 59 N GLY A 7 -8.631 -10.896 -5.754 1.00 0.00 N ATOM 60 CA GLY A 7 -7.248 -10.627 -6.105 1.00 0.00 C ATOM 61 C GLY A 7 -6.767 -9.289 -5.581 1.00 0.00 C ATOM 62 O GLY A 7 -6.033 -8.576 -6.265 1.00 0.00 O ATOM 0 H GLY A 7 -8.825 -10.907 -4.753 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.614 -11.419 -5.706 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.141 -10.649 -7.189 1.00 0.00 H new ATOM 66 N GLU A 8 -7.182 -8.947 -4.365 1.00 0.00 N ATOM 67 CA GLU A 8 -6.789 -7.683 -3.752 1.00 0.00 C ATOM 68 C GLU A 8 -5.476 -7.833 -2.989 1.00 0.00 C ATOM 69 O GLU A 8 -5.352 -8.684 -2.108 1.00 0.00 O ATOM 70 CB GLU A 8 -7.886 -7.186 -2.809 1.00 0.00 C ATOM 71 CG GLU A 8 -7.829 -5.691 -2.543 1.00 0.00 C ATOM 72 CD GLU A 8 -8.644 -5.282 -1.332 1.00 0.00 C ATOM 73 OE1 GLU A 8 -9.806 -5.728 -1.221 1.00 0.00 O ATOM 74 OE2 GLU A 8 -8.122 -4.517 -0.494 1.00 0.00 O ATOM 0 H GLU A 8 -7.789 -9.527 -3.786 1.00 0.00 H new ATOM 0 HA GLU A 8 -6.645 -6.952 -4.548 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -8.859 -7.434 -3.234 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.807 -7.718 -1.861 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -6.791 -5.391 -2.396 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.194 -5.156 -3.420 1.00 0.00 H new ATOM 81 N SER A 9 -4.499 -7.002 -3.335 1.00 0.00 N ATOM 82 CA SER A 9 -3.194 -7.044 -2.686 1.00 0.00 C ATOM 83 C SER A 9 -2.909 -5.737 -1.953 1.00 0.00 C ATOM 84 O SER A 9 -3.574 -4.725 -2.181 1.00 0.00 O ATOM 85 CB SER A 9 -2.096 -7.313 -3.718 1.00 0.00 C ATOM 86 OG SER A 9 -2.253 -8.592 -4.307 1.00 0.00 O ATOM 0 H SER A 9 -4.586 -6.291 -4.061 1.00 0.00 H new ATOM 0 HA SER A 9 -3.204 -7.854 -1.957 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.125 -6.546 -4.492 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.119 -7.247 -3.240 1.00 0.00 H new ATOM 0 HG SER A 9 -1.541 -8.739 -4.964 1.00 0.00 H new ATOM 92 N LEU A 10 -1.916 -5.765 -1.070 1.00 0.00 N ATOM 93 CA LEU A 10 -1.541 -4.583 -0.302 1.00 0.00 C ATOM 94 C LEU A 10 -0.034 -4.537 -0.075 1.00 0.00 C ATOM 95 O LEU A 10 0.632 -5.572 -0.041 1.00 0.00 O ATOM 96 CB LEU A 10 -2.272 -4.572 1.042 1.00 0.00 C ATOM 97 CG LEU A 10 -3.790 -4.742 0.982 1.00 0.00 C ATOM 98 CD1 LEU A 10 -4.321 -5.267 2.307 1.00 0.00 C ATOM 99 CD2 LEU A 10 -4.461 -3.425 0.620 1.00 0.00 C ATOM 0 H LEU A 10 -1.356 -6.594 -0.868 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.830 -3.701 -0.873 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.862 -5.369 1.663 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.052 -3.630 1.545 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.024 -5.471 0.206 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.403 -5.382 2.246 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.865 -6.233 2.524 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.075 -4.563 3.102 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.541 -3.565 0.582 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.219 -2.674 1.372 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.104 -3.090 -0.354 1.00 0.00 H new ATOM 111 N CYS A 11 0.499 -3.330 0.083 1.00 0.00 N ATOM 112 CA CYS A 11 1.927 -3.147 0.310 1.00 0.00 C ATOM 113 C CYS A 11 2.373 -3.867 1.580 1.00 0.00 C ATOM 114 O CYS A 11 1.732 -3.785 2.627 1.00 0.00 O ATOM 115 CB CYS A 11 2.263 -1.658 0.410 1.00 0.00 C ATOM 116 SG CYS A 11 3.953 -1.239 -0.126 1.00 0.00 S ATOM 0 H CYS A 11 -0.038 -2.463 0.058 1.00 0.00 H new ATOM 0 HA CYS A 11 2.462 -3.577 -0.537 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.552 -1.095 -0.194 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.130 -1.335 1.443 1.00 0.00 H new ATOM 121 N PRO A 12 3.499 -4.590 1.485 1.00 0.00 N ATOM 122 CA PRO A 12 4.056 -5.338 2.616 1.00 0.00 C ATOM 123 C PRO A 12 4.619 -4.420 3.697 1.00 0.00 C ATOM 124 O PRO A 12 5.175 -4.886 4.691 1.00 0.00 O ATOM 125 CB PRO A 12 5.177 -6.163 1.978 1.00 0.00 C ATOM 126 CG PRO A 12 5.571 -5.393 0.765 1.00 0.00 C ATOM 127 CD PRO A 12 4.315 -4.733 0.268 1.00 0.00 C ATOM 0 HA PRO A 12 3.299 -5.939 3.120 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.018 -6.283 2.661 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.833 -7.164 1.717 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.333 -4.651 1.004 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.993 -6.051 0.005 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.524 -3.767 -0.191 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.812 -5.341 -0.484 1.00 0.00 H new ATOM 135 N GLN A 13 4.472 -3.115 3.494 1.00 0.00 N ATOM 136 CA GLN A 13 4.967 -2.133 4.452 1.00 0.00 C ATOM 137 C GLN A 13 3.866 -1.152 4.842 1.00 0.00 C ATOM 138 O GLN A 13 3.726 -0.794 6.012 1.00 0.00 O ATOM 139 CB GLN A 13 6.159 -1.374 3.866 1.00 0.00 C ATOM 140 CG GLN A 13 6.963 -0.610 4.905 1.00 0.00 C ATOM 141 CD GLN A 13 7.827 0.474 4.293 1.00 0.00 C ATOM 142 OE1 GLN A 13 7.611 0.886 3.153 1.00 0.00 O ATOM 143 NE2 GLN A 13 8.813 0.943 5.048 1.00 0.00 N ATOM 0 H GLN A 13 4.015 -2.713 2.676 1.00 0.00 H new ATOM 0 HA GLN A 13 5.289 -2.665 5.347 1.00 0.00 H new ATOM 0 HB2 GLN A 13 6.815 -2.081 3.358 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.799 -0.675 3.111 1.00 0.00 H new ATOM 0 HG2 GLN A 13 6.282 -0.161 5.628 1.00 0.00 H new ATOM 0 HG3 GLN A 13 7.596 -1.307 5.454 1.00 0.00 H new ATOM 0 HE21 GLN A 13 8.956 0.573 5.988 1.00 0.00 H new ATOM 0 HE22 GLN A 13 9.427 1.674 4.689 1.00 0.00 H new ATOM 152 N HIS A 14 3.088 -0.719 3.855 1.00 0.00 N ATOM 153 CA HIS A 14 2.000 0.222 4.096 1.00 0.00 C ATOM 154 C HIS A 14 0.655 -0.499 4.125 1.00 0.00 C ATOM 155 O HIS A 14 -0.339 0.039 4.612 1.00 0.00 O ATOM 156 CB HIS A 14 1.988 1.307 3.019 1.00 0.00 C ATOM 157 CG HIS A 14 3.299 2.013 2.865 1.00 0.00 C ATOM 158 ND1 HIS A 14 4.171 1.763 1.826 1.00 0.00 N ATOM 159 CD2 HIS A 14 3.886 2.967 3.625 1.00 0.00 C ATOM 160 CE1 HIS A 14 5.238 2.532 1.955 1.00 0.00 C ATOM 161 NE2 HIS A 14 5.089 3.273 3.039 1.00 0.00 N ATOM 0 H HIS A 14 3.191 -1.005 2.881 1.00 0.00 H new ATOM 0 HA HIS A 14 2.163 0.688 5.068 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.713 0.857 2.065 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.217 2.039 3.261 1.00 0.00 H new ATOM 0 HD2 HIS A 14 3.483 3.406 4.526 1.00 0.00 H new ATOM 0 HE1 HIS A 14 6.087 2.552 1.288 1.00 0.00 H new ATOM 0 HE2 HIS A 14 5.759 3.960 3.384 1.00 0.00 H new ATOM 169 N HIS A 15 0.632 -1.719 3.598 1.00 0.00 N ATOM 170 CA HIS A 15 -0.591 -2.514 3.563 1.00 0.00 C ATOM 171 C HIS A 15 -1.721 -1.741 2.890 1.00 0.00 C ATOM 172 O HIS A 15 -2.871 -1.805 3.322 1.00 0.00 O ATOM 173 CB HIS A 15 -1.004 -2.915 4.979 1.00 0.00 C ATOM 174 CG HIS A 15 0.142 -3.360 5.834 1.00 0.00 C ATOM 175 ND1 HIS A 15 0.477 -2.747 7.023 1.00 0.00 N ATOM 176 CD2 HIS A 15 1.033 -4.366 5.667 1.00 0.00 C ATOM 177 CE1 HIS A 15 1.525 -3.356 7.550 1.00 0.00 C ATOM 178 NE2 HIS A 15 1.881 -4.342 6.747 1.00 0.00 N ATOM 0 H HIS A 15 1.446 -2.179 3.189 1.00 0.00 H new ATOM 0 HA HIS A 15 -0.394 -3.415 2.982 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -1.497 -2.069 5.458 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -1.737 -3.720 4.921 1.00 0.00 H new ATOM 0 HD2 HIS A 15 1.070 -5.058 4.839 1.00 0.00 H new ATOM 0 HE1 HIS A 15 2.008 -3.092 8.479 1.00 0.00 H new ATOM 0 HE2 HIS A 15 2.660 -4.982 6.904 1.00 0.00 H new ATOM 186 N GLU A 16 -1.385 -1.011 1.831 1.00 0.00 N ATOM 187 CA GLU A 16 -2.372 -0.226 1.100 1.00 0.00 C ATOM 188 C GLU A 16 -2.576 -0.780 -0.307 1.00 0.00 C ATOM 189 O GLU A 16 -1.675 -1.390 -0.881 1.00 0.00 O ATOM 190 CB GLU A 16 -1.936 1.239 1.024 1.00 0.00 C ATOM 191 CG GLU A 16 -2.315 2.051 2.252 1.00 0.00 C ATOM 192 CD GLU A 16 -2.295 3.545 1.992 1.00 0.00 C ATOM 193 OE1 GLU A 16 -2.331 3.941 0.808 1.00 0.00 O ATOM 194 OE2 GLU A 16 -2.245 4.317 2.972 1.00 0.00 O ATOM 0 H GLU A 16 -0.437 -0.947 1.460 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.318 -0.290 1.637 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.855 1.281 0.890 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.384 1.698 0.143 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.311 1.757 2.584 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -1.626 1.818 3.064 1.00 0.00 H new ATOM 201 N ALA A 17 -3.767 -0.564 -0.855 1.00 0.00 N ATOM 202 CA ALA A 17 -4.090 -1.041 -2.194 1.00 0.00 C ATOM 203 C ALA A 17 -2.939 -0.782 -3.161 1.00 0.00 C ATOM 204 O ALA A 17 -2.531 0.362 -3.364 1.00 0.00 O ATOM 205 CB ALA A 17 -5.364 -0.378 -2.697 1.00 0.00 C ATOM 0 H ALA A 17 -4.524 -0.062 -0.392 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.250 -2.118 -2.141 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.593 -0.743 -3.698 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.188 -0.618 -2.025 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.224 0.703 -2.728 1.00 0.00 H new ATOM 211 N LEU A 18 -2.420 -1.851 -3.754 1.00 0.00 N ATOM 212 CA LEU A 18 -1.315 -1.739 -4.700 1.00 0.00 C ATOM 213 C LEU A 18 -1.823 -1.377 -6.091 1.00 0.00 C ATOM 214 O LEU A 18 -2.358 -2.223 -6.807 1.00 0.00 O ATOM 215 CB LEU A 18 -0.532 -3.052 -4.756 1.00 0.00 C ATOM 216 CG LEU A 18 0.165 -3.475 -3.462 1.00 0.00 C ATOM 217 CD1 LEU A 18 0.510 -4.955 -3.501 1.00 0.00 C ATOM 218 CD2 LEU A 18 1.415 -2.639 -3.232 1.00 0.00 C ATOM 0 H LEU A 18 -2.746 -2.805 -3.597 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.654 -0.943 -4.357 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.216 -3.847 -5.053 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.221 -2.970 -5.540 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.519 -3.305 -2.631 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.005 -5.238 -2.572 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.403 -5.539 -3.618 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.176 -5.151 -4.341 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.898 -2.954 -2.307 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.103 -2.777 -4.066 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.140 -1.587 -3.158 1.00 0.00 H new ATOM 230 N SER A 19 -1.651 -0.114 -6.469 1.00 0.00 N ATOM 231 CA SER A 19 -2.094 0.361 -7.775 1.00 0.00 C ATOM 232 C SER A 19 -0.964 1.084 -8.502 1.00 0.00 C ATOM 233 O SER A 19 -1.205 1.973 -9.319 1.00 0.00 O ATOM 234 CB SER A 19 -3.296 1.294 -7.620 1.00 0.00 C ATOM 235 OG SER A 19 -4.457 0.573 -7.246 1.00 0.00 O ATOM 0 H SER A 19 -1.208 0.599 -5.889 1.00 0.00 H new ATOM 0 HA SER A 19 -2.389 -0.504 -8.369 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.077 2.052 -6.868 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.476 1.818 -8.558 1.00 0.00 H new ATOM 0 HG SER A 19 -5.211 1.192 -7.152 1.00 0.00 H new ATOM 241 N LEU A 20 0.270 0.696 -8.198 1.00 0.00 N ATOM 242 CA LEU A 20 1.439 1.306 -8.822 1.00 0.00 C ATOM 243 C LEU A 20 2.575 0.297 -8.954 1.00 0.00 C ATOM 244 O LEU A 20 2.625 -0.695 -8.227 1.00 0.00 O ATOM 245 CB LEU A 20 1.905 2.513 -8.005 1.00 0.00 C ATOM 246 CG LEU A 20 0.910 3.667 -7.884 1.00 0.00 C ATOM 247 CD1 LEU A 20 1.318 4.608 -6.761 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.804 4.420 -9.202 1.00 0.00 C ATOM 0 H LEU A 20 0.487 -0.038 -7.524 1.00 0.00 H new ATOM 0 HA LEU A 20 1.156 1.638 -9.821 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.158 2.171 -7.001 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.822 2.896 -8.452 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.070 3.253 -7.645 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.598 5.423 -6.690 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.341 4.061 -5.818 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.308 5.015 -6.969 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.091 5.238 -9.097 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.781 4.822 -9.471 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.464 3.740 -9.983 1.00 0.00 H new ATOM 260 N PHE A 21 3.486 0.559 -9.885 1.00 0.00 N ATOM 261 CA PHE A 21 4.623 -0.326 -10.112 1.00 0.00 C ATOM 262 C PHE A 21 5.886 0.477 -10.411 1.00 0.00 C ATOM 263 O PHE A 21 5.845 1.473 -11.133 1.00 0.00 O ATOM 264 CB PHE A 21 4.328 -1.284 -11.267 1.00 0.00 C ATOM 265 CG PHE A 21 5.520 -2.091 -11.697 1.00 0.00 C ATOM 266 CD1 PHE A 21 6.401 -1.598 -12.646 1.00 0.00 C ATOM 267 CD2 PHE A 21 5.761 -3.341 -11.150 1.00 0.00 C ATOM 268 CE1 PHE A 21 7.498 -2.338 -13.044 1.00 0.00 C ATOM 269 CE2 PHE A 21 6.857 -4.086 -11.544 1.00 0.00 C ATOM 270 CZ PHE A 21 7.727 -3.583 -12.491 1.00 0.00 C ATOM 0 H PHE A 21 3.459 1.377 -10.494 1.00 0.00 H new ATOM 0 HA PHE A 21 4.789 -0.905 -9.203 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.528 -1.962 -10.970 1.00 0.00 H new ATOM 0 HB3 PHE A 21 3.961 -0.711 -12.119 1.00 0.00 H new ATOM 0 HD1 PHE A 21 6.228 -0.624 -13.080 1.00 0.00 H new ATOM 0 HD2 PHE A 21 5.085 -3.738 -10.407 1.00 0.00 H new ATOM 0 HE1 PHE A 21 8.176 -1.943 -13.787 1.00 0.00 H new ATOM 0 HE2 PHE A 21 7.032 -5.060 -11.112 1.00 0.00 H new ATOM 0 HZ PHE A 21 8.585 -4.162 -12.799 1.00 0.00 H new ATOM 280 N CYS A 22 7.007 0.035 -9.851 1.00 0.00 N ATOM 281 CA CYS A 22 8.282 0.711 -10.055 1.00 0.00 C ATOM 282 C CYS A 22 9.194 -0.110 -10.962 1.00 0.00 C ATOM 283 O CYS A 22 9.521 -1.257 -10.656 1.00 0.00 O ATOM 284 CB CYS A 22 8.972 0.962 -8.713 1.00 0.00 C ATOM 285 SG CYS A 22 10.281 2.227 -8.774 1.00 0.00 S ATOM 0 H CYS A 22 7.058 -0.789 -9.252 1.00 0.00 H new ATOM 0 HA CYS A 22 8.083 1.668 -10.538 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.222 1.266 -7.982 1.00 0.00 H new ATOM 0 HB3 CYS A 22 9.403 0.026 -8.358 1.00 0.00 H new ATOM 290 N TYR A 23 9.600 0.485 -12.078 1.00 0.00 N ATOM 291 CA TYR A 23 10.472 -0.192 -13.031 1.00 0.00 C ATOM 292 C TYR A 23 11.836 -0.481 -12.411 1.00 0.00 C ATOM 293 O TYR A 23 12.214 -1.638 -12.230 1.00 0.00 O ATOM 294 CB TYR A 23 10.642 0.658 -14.291 1.00 0.00 C ATOM 295 CG TYR A 23 9.636 0.343 -15.375 1.00 0.00 C ATOM 296 CD1 TYR A 23 8.288 0.632 -15.203 1.00 0.00 C ATOM 297 CD2 TYR A 23 10.033 -0.245 -16.569 1.00 0.00 C ATOM 298 CE1 TYR A 23 7.364 0.345 -16.190 1.00 0.00 C ATOM 299 CE2 TYR A 23 9.117 -0.535 -17.562 1.00 0.00 C ATOM 300 CZ TYR A 23 7.784 -0.238 -17.368 1.00 0.00 C ATOM 301 OH TYR A 23 6.868 -0.526 -18.354 1.00 0.00 O ATOM 0 H TYR A 23 9.339 1.434 -12.345 1.00 0.00 H new ATOM 0 HA TYR A 23 10.007 -1.140 -13.300 1.00 0.00 H new ATOM 0 HB2 TYR A 23 10.557 1.711 -14.023 1.00 0.00 H new ATOM 0 HB3 TYR A 23 11.647 0.510 -14.686 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.956 1.089 -14.282 1.00 0.00 H new ATOM 0 HD2 TYR A 23 11.076 -0.480 -16.724 1.00 0.00 H new ATOM 0 HE1 TYR A 23 6.320 0.576 -16.040 1.00 0.00 H new ATOM 0 HE2 TYR A 23 9.443 -0.992 -18.485 1.00 0.00 H new ATOM 0 HH TYR A 23 7.327 -0.933 -19.118 1.00 0.00 H new ATOM 311 N GLU A 24 12.569 0.580 -12.088 1.00 0.00 N ATOM 312 CA GLU A 24 13.891 0.440 -11.488 1.00 0.00 C ATOM 313 C GLU A 24 13.902 -0.678 -10.450 1.00 0.00 C ATOM 314 O GLU A 24 14.711 -1.603 -10.526 1.00 0.00 O ATOM 315 CB GLU A 24 14.323 1.757 -10.840 1.00 0.00 C ATOM 316 CG GLU A 24 15.829 1.952 -10.803 1.00 0.00 C ATOM 317 CD GLU A 24 16.245 3.117 -9.925 1.00 0.00 C ATOM 318 OE1 GLU A 24 15.893 4.267 -10.261 1.00 0.00 O ATOM 319 OE2 GLU A 24 16.924 2.878 -8.904 1.00 0.00 O ATOM 0 H GLU A 24 12.270 1.545 -12.231 1.00 0.00 H new ATOM 0 HA GLU A 24 14.596 0.184 -12.279 1.00 0.00 H new ATOM 0 HB2 GLU A 24 13.871 2.586 -11.385 1.00 0.00 H new ATOM 0 HB3 GLU A 24 13.935 1.796 -9.822 1.00 0.00 H new ATOM 0 HG2 GLU A 24 16.301 1.040 -10.438 1.00 0.00 H new ATOM 0 HG3 GLU A 24 16.195 2.117 -11.816 1.00 0.00 H new ATOM 326 N ASP A 25 12.999 -0.585 -9.479 1.00 0.00 N ATOM 327 CA ASP A 25 12.904 -1.588 -8.425 1.00 0.00 C ATOM 328 C ASP A 25 12.252 -2.865 -8.947 1.00 0.00 C ATOM 329 O ASP A 25 12.373 -3.927 -8.339 1.00 0.00 O ATOM 330 CB ASP A 25 12.106 -1.040 -7.241 1.00 0.00 C ATOM 331 CG ASP A 25 12.721 0.218 -6.661 1.00 0.00 C ATOM 332 OD1 ASP A 25 12.391 1.320 -7.148 1.00 0.00 O ATOM 333 OD2 ASP A 25 13.533 0.101 -5.719 1.00 0.00 O ATOM 0 H ASP A 25 12.323 0.175 -9.400 1.00 0.00 H new ATOM 0 HA ASP A 25 13.914 -1.827 -8.093 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.086 -0.828 -7.561 1.00 0.00 H new ATOM 0 HB3 ASP A 25 12.044 -1.802 -6.464 1.00 0.00 H new ATOM 338 N GLN A 26 11.559 -2.750 -10.076 1.00 0.00 N ATOM 339 CA GLN A 26 10.886 -3.895 -10.678 1.00 0.00 C ATOM 340 C GLN A 26 9.949 -4.563 -9.678 1.00 0.00 C ATOM 341 O GLN A 26 9.888 -5.789 -9.594 1.00 0.00 O ATOM 342 CB GLN A 26 11.914 -4.908 -11.187 1.00 0.00 C ATOM 343 CG GLN A 26 11.465 -5.657 -12.431 1.00 0.00 C ATOM 344 CD GLN A 26 11.892 -4.969 -13.712 1.00 0.00 C ATOM 345 OE1 GLN A 26 12.963 -5.247 -14.253 1.00 0.00 O ATOM 346 NE2 GLN A 26 11.055 -4.064 -14.206 1.00 0.00 N ATOM 0 H GLN A 26 11.449 -1.877 -10.591 1.00 0.00 H new ATOM 0 HA GLN A 26 10.293 -3.535 -11.519 1.00 0.00 H new ATOM 0 HB2 GLN A 26 12.848 -4.389 -11.403 1.00 0.00 H new ATOM 0 HB3 GLN A 26 12.125 -5.628 -10.396 1.00 0.00 H new ATOM 0 HG2 GLN A 26 11.876 -6.666 -12.411 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.379 -5.754 -12.420 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.178 -3.865 -13.725 1.00 0.00 H new ATOM 0 HE22 GLN A 26 11.289 -3.568 -15.066 1.00 0.00 H new ATOM 355 N GLU A 27 9.220 -3.748 -8.922 1.00 0.00 N ATOM 356 CA GLU A 27 8.286 -4.262 -7.926 1.00 0.00 C ATOM 357 C GLU A 27 7.023 -3.407 -7.873 1.00 0.00 C ATOM 358 O GLU A 27 7.038 -2.235 -8.247 1.00 0.00 O ATOM 359 CB GLU A 27 8.947 -4.301 -6.547 1.00 0.00 C ATOM 360 CG GLU A 27 9.190 -2.926 -5.949 1.00 0.00 C ATOM 361 CD GLU A 27 9.895 -2.989 -4.608 1.00 0.00 C ATOM 362 OE1 GLU A 27 11.019 -3.531 -4.555 1.00 0.00 O ATOM 363 OE2 GLU A 27 9.325 -2.497 -3.613 1.00 0.00 O ATOM 0 H GLU A 27 9.258 -2.730 -8.980 1.00 0.00 H new ATOM 0 HA GLU A 27 8.007 -5.275 -8.216 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.318 -4.877 -5.868 1.00 0.00 H new ATOM 0 HB3 GLU A 27 9.898 -4.828 -6.624 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.787 -2.333 -6.642 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.236 -2.412 -5.830 1.00 0.00 H new ATOM 370 N ALA A 28 5.931 -4.003 -7.405 1.00 0.00 N ATOM 371 CA ALA A 28 4.660 -3.297 -7.301 1.00 0.00 C ATOM 372 C ALA A 28 4.584 -2.492 -6.008 1.00 0.00 C ATOM 373 O ALA A 28 4.592 -3.055 -4.913 1.00 0.00 O ATOM 374 CB ALA A 28 3.502 -4.280 -7.383 1.00 0.00 C ATOM 0 H ALA A 28 5.901 -4.973 -7.092 1.00 0.00 H new ATOM 0 HA ALA A 28 4.590 -2.600 -8.136 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.559 -3.739 -7.304 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.539 -4.807 -8.336 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.577 -4.999 -6.568 1.00 0.00 H new ATOM 380 N VAL A 29 4.510 -1.172 -6.142 1.00 0.00 N ATOM 381 CA VAL A 29 4.431 -0.289 -4.984 1.00 0.00 C ATOM 382 C VAL A 29 2.995 0.156 -4.728 1.00 0.00 C ATOM 383 O VAL A 29 2.069 -0.271 -5.418 1.00 0.00 O ATOM 384 CB VAL A 29 5.318 0.956 -5.166 1.00 0.00 C ATOM 385 CG1 VAL A 29 6.782 0.558 -5.274 1.00 0.00 C ATOM 386 CG2 VAL A 29 4.881 1.747 -6.389 1.00 0.00 C ATOM 0 H VAL A 29 4.503 -0.690 -7.041 1.00 0.00 H new ATOM 0 HA VAL A 29 4.789 -0.859 -4.127 1.00 0.00 H new ATOM 0 HB VAL A 29 5.203 1.593 -4.289 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.393 1.451 -5.402 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.086 0.038 -4.366 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.918 -0.101 -6.132 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.519 2.624 -6.502 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.965 1.120 -7.277 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.846 2.065 -6.266 1.00 0.00 H new ATOM 396 N CYS A 30 2.817 1.017 -3.733 1.00 0.00 N ATOM 397 CA CYS A 30 1.494 1.522 -3.385 1.00 0.00 C ATOM 398 C CYS A 30 1.475 3.048 -3.392 1.00 0.00 C ATOM 399 O CYS A 30 2.523 3.694 -3.340 1.00 0.00 O ATOM 400 CB CYS A 30 1.073 1.002 -2.009 1.00 0.00 C ATOM 401 SG CYS A 30 1.918 1.817 -0.616 1.00 0.00 S ATOM 0 H CYS A 30 3.573 1.380 -3.152 1.00 0.00 H new ATOM 0 HA CYS A 30 0.787 1.164 -4.133 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.003 1.135 -1.896 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.268 -0.069 -1.962 1.00 0.00 H new ATOM 406 N LEU A 31 0.277 3.618 -3.457 1.00 0.00 N ATOM 407 CA LEU A 31 0.120 5.068 -3.471 1.00 0.00 C ATOM 408 C LEU A 31 1.125 5.734 -2.537 1.00 0.00 C ATOM 409 O LEU A 31 1.923 6.570 -2.962 1.00 0.00 O ATOM 410 CB LEU A 31 -1.304 5.451 -3.062 1.00 0.00 C ATOM 411 CG LEU A 31 -1.792 6.821 -3.533 1.00 0.00 C ATOM 412 CD1 LEU A 31 -1.082 7.931 -2.773 1.00 0.00 C ATOM 413 CD2 LEU A 31 -1.579 6.977 -5.031 1.00 0.00 C ATOM 0 H LEU A 31 -0.600 3.098 -3.501 1.00 0.00 H new ATOM 0 HA LEU A 31 0.307 5.419 -4.486 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.987 4.693 -3.445 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.369 5.418 -1.974 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.860 6.895 -3.329 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.442 8.899 -3.122 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -1.286 7.830 -1.707 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -0.008 7.860 -2.945 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.932 7.958 -5.348 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.517 6.882 -5.259 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.135 6.203 -5.560 1.00 0.00 H new ATOM 425 N ILE A 32 1.082 5.356 -1.264 1.00 0.00 N ATOM 426 CA ILE A 32 1.992 5.915 -0.271 1.00 0.00 C ATOM 427 C ILE A 32 3.419 5.976 -0.806 1.00 0.00 C ATOM 428 O ILE A 32 4.024 7.047 -0.869 1.00 0.00 O ATOM 429 CB ILE A 32 1.978 5.091 1.031 1.00 0.00 C ATOM 430 CG1 ILE A 32 0.541 4.866 1.503 1.00 0.00 C ATOM 431 CG2 ILE A 32 2.792 5.791 2.109 1.00 0.00 C ATOM 432 CD1 ILE A 32 -0.314 6.113 1.452 1.00 0.00 C ATOM 0 H ILE A 32 0.428 4.666 -0.896 1.00 0.00 H new ATOM 0 HA ILE A 32 1.644 6.925 -0.056 1.00 0.00 H new ATOM 0 HB ILE A 32 2.431 4.120 0.834 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.081 4.094 0.886 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.558 4.488 2.525 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.773 5.197 3.023 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.822 5.904 1.771 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.365 6.774 2.306 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.320 5.879 1.801 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.123 6.880 2.092 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.362 6.480 0.427 1.00 0.00 H new ATOM 444 N CYS A 33 3.950 4.821 -1.191 1.00 0.00 N ATOM 445 CA CYS A 33 5.306 4.742 -1.723 1.00 0.00 C ATOM 446 C CYS A 33 5.575 5.885 -2.698 1.00 0.00 C ATOM 447 O CYS A 33 6.560 6.610 -2.563 1.00 0.00 O ATOM 448 CB CYS A 33 5.525 3.399 -2.421 1.00 0.00 C ATOM 449 SG CYS A 33 5.803 2.005 -1.281 1.00 0.00 S ATOM 0 H CYS A 33 3.462 3.926 -1.145 1.00 0.00 H new ATOM 0 HA CYS A 33 6.003 4.828 -0.889 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.657 3.179 -3.042 1.00 0.00 H new ATOM 0 HB3 CYS A 33 6.382 3.484 -3.089 1.00 0.00 H new ATOM 454 N ALA A 34 4.693 6.038 -3.680 1.00 0.00 N ATOM 455 CA ALA A 34 4.833 7.092 -4.676 1.00 0.00 C ATOM 456 C ALA A 34 5.229 8.413 -4.025 1.00 0.00 C ATOM 457 O ALA A 34 6.284 8.973 -4.325 1.00 0.00 O ATOM 458 CB ALA A 34 3.539 7.255 -5.459 1.00 0.00 C ATOM 0 H ALA A 34 3.873 5.444 -3.807 1.00 0.00 H new ATOM 0 HA ALA A 34 5.627 6.803 -5.365 1.00 0.00 H new ATOM 0 HB1 ALA A 34 3.659 8.046 -6.199 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.299 6.319 -5.964 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.731 7.517 -4.776 1.00 0.00 H new ATOM 464 N ILE A 35 4.376 8.907 -3.133 1.00 0.00 N ATOM 465 CA ILE A 35 4.638 10.162 -2.440 1.00 0.00 C ATOM 466 C ILE A 35 5.541 9.944 -1.230 1.00 0.00 C ATOM 467 O ILE A 35 5.401 10.617 -0.209 1.00 0.00 O ATOM 468 CB ILE A 35 3.331 10.832 -1.976 1.00 0.00 C ATOM 469 CG1 ILE A 35 2.559 9.901 -1.039 1.00 0.00 C ATOM 470 CG2 ILE A 35 2.476 11.212 -3.176 1.00 0.00 C ATOM 471 CD1 ILE A 35 1.318 10.531 -0.448 1.00 0.00 C ATOM 0 H ILE A 35 3.498 8.457 -2.874 1.00 0.00 H new ATOM 0 HA ILE A 35 5.140 10.817 -3.152 1.00 0.00 H new ATOM 0 HB ILE A 35 3.581 11.741 -1.429 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.275 9.002 -1.586 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.217 9.586 -0.229 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.556 11.684 -2.832 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.026 11.908 -3.809 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.232 10.316 -3.747 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.822 9.814 0.206 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.597 11.414 0.128 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.640 10.821 -1.250 1.00 0.00 H new ATOM 483 N SER A 36 6.469 9.001 -1.354 1.00 0.00 N ATOM 484 CA SER A 36 7.395 8.692 -0.271 1.00 0.00 C ATOM 485 C SER A 36 8.840 8.750 -0.758 1.00 0.00 C ATOM 486 O SER A 36 9.187 8.155 -1.778 1.00 0.00 O ATOM 487 CB SER A 36 7.094 7.308 0.307 1.00 0.00 C ATOM 488 OG SER A 36 7.630 7.173 1.612 1.00 0.00 O ATOM 0 H SER A 36 6.600 8.437 -2.194 1.00 0.00 H new ATOM 0 HA SER A 36 7.264 9.440 0.511 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.016 7.149 0.335 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.513 6.540 -0.343 1.00 0.00 H new ATOM 0 HG SER A 36 7.423 6.281 1.960 1.00 0.00 H new ATOM 494 N HIS A 37 9.678 9.471 -0.020 1.00 0.00 N ATOM 495 CA HIS A 37 11.086 9.606 -0.375 1.00 0.00 C ATOM 496 C HIS A 37 11.613 8.321 -1.006 1.00 0.00 C ATOM 497 O HIS A 37 12.429 8.358 -1.928 1.00 0.00 O ATOM 498 CB HIS A 37 11.914 9.958 0.861 1.00 0.00 C ATOM 499 CG HIS A 37 11.519 9.191 2.085 1.00 0.00 C ATOM 500 ND1 HIS A 37 10.763 9.735 3.102 1.00 0.00 N ATOM 501 CD2 HIS A 37 11.777 7.914 2.452 1.00 0.00 C ATOM 502 CE1 HIS A 37 10.575 8.827 4.042 1.00 0.00 C ATOM 503 NE2 HIS A 37 11.179 7.712 3.672 1.00 0.00 N ATOM 0 H HIS A 37 9.407 9.970 0.827 1.00 0.00 H new ATOM 0 HA HIS A 37 11.176 10.411 -1.104 1.00 0.00 H new ATOM 0 HB2 HIS A 37 12.966 9.770 0.649 1.00 0.00 H new ATOM 0 HB3 HIS A 37 11.815 11.025 1.063 1.00 0.00 H new ATOM 0 HD2 HIS A 37 12.347 7.189 1.890 1.00 0.00 H new ATOM 0 HE1 HIS A 37 10.021 8.971 4.958 1.00 0.00 H new ATOM 0 HE2 HIS A 37 11.198 6.843 4.205 1.00 0.00 H new ATOM 511 N THR A 38 11.142 7.184 -0.504 1.00 0.00 N ATOM 512 CA THR A 38 11.567 5.888 -1.016 1.00 0.00 C ATOM 513 C THR A 38 11.378 5.805 -2.527 1.00 0.00 C ATOM 514 O THR A 38 12.343 5.645 -3.276 1.00 0.00 O ATOM 515 CB THR A 38 10.790 4.737 -0.349 1.00 0.00 C ATOM 516 OG1 THR A 38 10.905 4.830 1.075 1.00 0.00 O ATOM 517 CG2 THR A 38 11.312 3.388 -0.819 1.00 0.00 C ATOM 0 H THR A 38 10.465 7.135 0.258 1.00 0.00 H new ATOM 0 HA THR A 38 12.626 5.787 -0.778 1.00 0.00 H new ATOM 0 HB THR A 38 9.741 4.822 -0.635 1.00 0.00 H new ATOM 0 HG1 THR A 38 10.407 4.096 1.492 1.00 0.00 H new ATOM 0 HG21 THR A 38 10.748 2.591 -0.335 1.00 0.00 H new ATOM 0 HG22 THR A 38 11.196 3.309 -1.900 1.00 0.00 H new ATOM 0 HG23 THR A 38 12.367 3.296 -0.560 1.00 0.00 H new ATOM 525 N HIS A 39 10.129 5.915 -2.969 1.00 0.00 N ATOM 526 CA HIS A 39 9.814 5.853 -4.392 1.00 0.00 C ATOM 527 C HIS A 39 9.240 7.181 -4.878 1.00 0.00 C ATOM 528 O HIS A 39 8.215 7.212 -5.560 1.00 0.00 O ATOM 529 CB HIS A 39 8.822 4.723 -4.668 1.00 0.00 C ATOM 530 CG HIS A 39 9.377 3.359 -4.394 1.00 0.00 C ATOM 531 ND1 HIS A 39 9.919 2.556 -5.375 1.00 0.00 N ATOM 532 CD2 HIS A 39 9.473 2.658 -3.240 1.00 0.00 C ATOM 533 CE1 HIS A 39 10.322 1.419 -4.838 1.00 0.00 C ATOM 534 NE2 HIS A 39 10.064 1.456 -3.543 1.00 0.00 N ATOM 0 H HIS A 39 9.319 6.047 -2.363 1.00 0.00 H new ATOM 0 HA HIS A 39 10.738 5.655 -4.936 1.00 0.00 H new ATOM 0 HB2 HIS A 39 7.932 4.874 -4.056 1.00 0.00 H new ATOM 0 HB3 HIS A 39 8.505 4.775 -5.710 1.00 0.00 H new ATOM 0 HD2 HIS A 39 9.146 2.983 -2.263 1.00 0.00 H new ATOM 0 HE1 HIS A 39 10.784 0.599 -5.367 1.00 0.00 H new ATOM 0 HE2 HIS A 39 10.270 0.712 -2.876 1.00 0.00 H new ATOM 542 N ARG A 40 9.907 8.274 -4.524 1.00 0.00 N ATOM 543 CA ARG A 40 9.461 9.604 -4.923 1.00 0.00 C ATOM 544 C ARG A 40 10.134 10.035 -6.223 1.00 0.00 C ATOM 545 O ARG A 40 9.478 10.526 -7.140 1.00 0.00 O ATOM 546 CB ARG A 40 9.763 10.618 -3.819 1.00 0.00 C ATOM 547 CG ARG A 40 8.869 11.847 -3.860 1.00 0.00 C ATOM 548 CD ARG A 40 8.661 12.432 -2.472 1.00 0.00 C ATOM 549 NE ARG A 40 7.585 13.420 -2.450 1.00 0.00 N ATOM 550 CZ ARG A 40 7.365 14.244 -1.432 1.00 0.00 C ATOM 551 NH1 ARG A 40 8.142 14.198 -0.358 1.00 0.00 N ATOM 552 NH2 ARG A 40 6.366 15.116 -1.486 1.00 0.00 N ATOM 0 H ARG A 40 10.758 8.265 -3.962 1.00 0.00 H new ATOM 0 HA ARG A 40 8.384 9.566 -5.087 1.00 0.00 H new ATOM 0 HB2 ARG A 40 9.653 10.131 -2.850 1.00 0.00 H new ATOM 0 HB3 ARG A 40 10.803 10.933 -3.901 1.00 0.00 H new ATOM 0 HG2 ARG A 40 9.314 12.600 -4.510 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.904 11.582 -4.293 1.00 0.00 H new ATOM 0 HD2 ARG A 40 8.431 11.630 -1.771 1.00 0.00 H new ATOM 0 HD3 ARG A 40 9.587 12.896 -2.132 1.00 0.00 H new ATOM 0 HE ARG A 40 6.969 13.480 -3.261 1.00 0.00 H new ATOM 0 HH11 ARG A 40 8.910 13.529 -0.313 1.00 0.00 H new ATOM 0 HH12 ARG A 40 7.971 14.832 0.423 1.00 0.00 H new ATOM 0 HH21 ARG A 40 5.766 15.154 -2.310 1.00 0.00 H new ATOM 0 HH22 ARG A 40 6.198 15.748 -0.703 1.00 0.00 H new ATOM 566 N ALA A 41 11.449 9.849 -6.292 1.00 0.00 N ATOM 567 CA ALA A 41 12.210 10.217 -7.479 1.00 0.00 C ATOM 568 C ALA A 41 12.493 8.998 -8.351 1.00 0.00 C ATOM 569 O ALA A 41 13.576 8.868 -8.921 1.00 0.00 O ATOM 570 CB ALA A 41 13.512 10.897 -7.081 1.00 0.00 C ATOM 0 H ALA A 41 12.008 9.446 -5.540 1.00 0.00 H new ATOM 0 HA ALA A 41 11.610 10.916 -8.062 1.00 0.00 H new ATOM 0 HB1 ALA A 41 14.071 11.167 -7.977 1.00 0.00 H new ATOM 0 HB2 ALA A 41 13.292 11.797 -6.506 1.00 0.00 H new ATOM 0 HB3 ALA A 41 14.108 10.215 -6.474 1.00 0.00 H new ATOM 576 N HIS A 42 11.512 8.106 -8.449 1.00 0.00 N ATOM 577 CA HIS A 42 11.656 6.897 -9.251 1.00 0.00 C ATOM 578 C HIS A 42 10.670 6.897 -10.416 1.00 0.00 C ATOM 579 O HIS A 42 9.875 7.825 -10.571 1.00 0.00 O ATOM 580 CB HIS A 42 11.439 5.656 -8.384 1.00 0.00 C ATOM 581 CG HIS A 42 12.667 5.216 -7.650 1.00 0.00 C ATOM 582 ND1 HIS A 42 12.748 4.021 -6.965 1.00 0.00 N ATOM 583 CD2 HIS A 42 13.870 5.817 -7.497 1.00 0.00 C ATOM 584 CE1 HIS A 42 13.946 3.908 -6.422 1.00 0.00 C ATOM 585 NE2 HIS A 42 14.647 4.984 -6.729 1.00 0.00 N ATOM 0 H HIS A 42 10.609 8.198 -7.983 1.00 0.00 H new ATOM 0 HA HIS A 42 12.668 6.877 -9.655 1.00 0.00 H new ATOM 0 HB2 HIS A 42 10.648 5.861 -7.662 1.00 0.00 H new ATOM 0 HB3 HIS A 42 11.091 4.838 -9.015 1.00 0.00 H new ATOM 0 HD2 HIS A 42 14.164 6.773 -7.903 1.00 0.00 H new ATOM 0 HE1 HIS A 42 14.294 3.076 -5.827 1.00 0.00 H new ATOM 0 HE2 HIS A 42 15.609 5.167 -6.443 1.00 0.00 H new ATOM 593 N THR A 43 10.728 5.851 -11.234 1.00 0.00 N ATOM 594 CA THR A 43 9.843 5.731 -12.386 1.00 0.00 C ATOM 595 C THR A 43 8.684 4.785 -12.093 1.00 0.00 C ATOM 596 O THR A 43 8.710 3.617 -12.481 1.00 0.00 O ATOM 597 CB THR A 43 10.602 5.226 -13.627 1.00 0.00 C ATOM 598 OG1 THR A 43 11.687 6.109 -13.932 1.00 0.00 O ATOM 599 CG2 THR A 43 9.671 5.125 -14.826 1.00 0.00 C ATOM 0 H THR A 43 11.379 5.074 -11.120 1.00 0.00 H new ATOM 0 HA THR A 43 9.452 6.728 -12.589 1.00 0.00 H new ATOM 0 HB THR A 43 10.994 4.233 -13.406 1.00 0.00 H new ATOM 0 HG1 THR A 43 12.165 5.779 -14.721 1.00 0.00 H new ATOM 0 HG21 THR A 43 10.229 4.766 -15.691 1.00 0.00 H new ATOM 0 HG22 THR A 43 8.863 4.429 -14.602 1.00 0.00 H new ATOM 0 HG23 THR A 43 9.253 6.107 -15.046 1.00 0.00 H new ATOM 607 N VAL A 44 7.668 5.297 -11.405 1.00 0.00 N ATOM 608 CA VAL A 44 6.498 4.498 -11.062 1.00 0.00 C ATOM 609 C VAL A 44 5.382 4.691 -12.082 1.00 0.00 C ATOM 610 O VAL A 44 5.043 5.818 -12.443 1.00 0.00 O ATOM 611 CB VAL A 44 5.966 4.856 -9.661 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.708 4.059 -9.348 1.00 0.00 C ATOM 613 CG2 VAL A 44 7.036 4.615 -8.608 1.00 0.00 C ATOM 0 H VAL A 44 7.632 6.261 -11.074 1.00 0.00 H new ATOM 0 HA VAL A 44 6.814 3.455 -11.067 1.00 0.00 H new ATOM 0 HB VAL A 44 5.709 5.915 -9.648 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.347 4.325 -8.355 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.940 4.287 -10.087 1.00 0.00 H new ATOM 0 HG13 VAL A 44 4.935 2.993 -9.378 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.643 4.873 -7.624 1.00 0.00 H new ATOM 0 HG22 VAL A 44 7.327 3.565 -8.618 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.906 5.234 -8.825 1.00 0.00 H new ATOM 623 N VAL A 45 4.812 3.582 -12.545 1.00 0.00 N ATOM 624 CA VAL A 45 3.732 3.628 -13.523 1.00 0.00 C ATOM 625 C VAL A 45 2.443 3.057 -12.945 1.00 0.00 C ATOM 626 O VAL A 45 2.450 2.099 -12.172 1.00 0.00 O ATOM 627 CB VAL A 45 4.099 2.850 -14.801 1.00 0.00 C ATOM 628 CG1 VAL A 45 5.417 3.350 -15.371 1.00 0.00 C ATOM 629 CG2 VAL A 45 4.164 1.357 -14.514 1.00 0.00 C ATOM 0 H VAL A 45 5.081 2.641 -12.258 1.00 0.00 H new ATOM 0 HA VAL A 45 3.579 4.677 -13.777 1.00 0.00 H new ATOM 0 HB VAL A 45 3.322 3.021 -15.546 1.00 0.00 H new ATOM 0 HG11 VAL A 45 5.660 2.789 -16.273 1.00 0.00 H new ATOM 0 HG12 VAL A 45 5.330 4.409 -15.615 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.208 3.212 -14.634 1.00 0.00 H new ATOM 0 HG21 VAL A 45 4.424 0.822 -15.427 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.920 1.165 -13.753 1.00 0.00 H new ATOM 0 HG23 VAL A 45 3.194 1.013 -14.156 1.00 0.00 H new ATOM 639 N PRO A 46 1.306 3.657 -13.328 1.00 0.00 N ATOM 640 CA PRO A 46 -0.014 3.224 -12.861 1.00 0.00 C ATOM 641 C PRO A 46 -0.419 1.872 -13.438 1.00 0.00 C ATOM 642 O PRO A 46 -0.378 1.666 -14.652 1.00 0.00 O ATOM 643 CB PRO A 46 -0.949 4.324 -13.369 1.00 0.00 C ATOM 644 CG PRO A 46 -0.248 4.901 -14.550 1.00 0.00 C ATOM 645 CD PRO A 46 1.222 4.805 -14.247 1.00 0.00 C ATOM 0 HA PRO A 46 -0.039 3.090 -11.780 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -1.923 3.920 -13.645 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -1.123 5.080 -12.604 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -0.496 4.351 -15.458 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -0.546 5.937 -14.713 1.00 0.00 H new ATOM 0 HD2 PRO A 46 1.809 4.640 -15.151 1.00 0.00 H new ATOM 0 HD3 PRO A 46 1.598 5.718 -13.785 1.00 0.00 H new ATOM 653 N LEU A 47 -0.809 0.953 -12.562 1.00 0.00 N ATOM 654 CA LEU A 47 -1.222 -0.381 -12.985 1.00 0.00 C ATOM 655 C LEU A 47 -2.739 -0.464 -13.121 1.00 0.00 C ATOM 656 O LEU A 47 -3.389 -1.268 -12.452 1.00 0.00 O ATOM 657 CB LEU A 47 -0.730 -1.430 -11.986 1.00 0.00 C ATOM 658 CG LEU A 47 0.736 -1.846 -12.118 1.00 0.00 C ATOM 659 CD1 LEU A 47 1.068 -2.950 -11.127 1.00 0.00 C ATOM 660 CD2 LEU A 47 1.037 -2.295 -13.540 1.00 0.00 C ATOM 0 H LEU A 47 -0.848 1.107 -11.554 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.777 -0.580 -13.960 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -0.889 -1.046 -10.978 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.350 -2.320 -12.089 1.00 0.00 H new ATOM 0 HG LEU A 47 1.361 -0.982 -11.891 1.00 0.00 H new ATOM 0 HD11 LEU A 47 2.115 -3.233 -11.235 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.892 -2.593 -10.112 1.00 0.00 H new ATOM 0 HD13 LEU A 47 0.436 -3.816 -11.322 1.00 0.00 H new ATOM 0 HD21 LEU A 47 2.084 -2.587 -13.615 1.00 0.00 H new ATOM 0 HD22 LEU A 47 0.404 -3.145 -13.795 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.839 -1.475 -14.230 1.00 0.00 H new ATOM 672 N SER A 48 -3.297 0.371 -13.991 1.00 0.00 N ATOM 673 CA SER A 48 -4.738 0.393 -14.214 1.00 0.00 C ATOM 674 C SER A 48 -5.091 1.283 -15.402 1.00 0.00 C ATOM 675 O SER A 48 -4.560 2.384 -15.547 1.00 0.00 O ATOM 676 CB SER A 48 -5.461 0.888 -12.959 1.00 0.00 C ATOM 677 OG SER A 48 -6.845 1.068 -13.206 1.00 0.00 O ATOM 0 H SER A 48 -2.773 1.042 -14.553 1.00 0.00 H new ATOM 0 HA SER A 48 -5.062 -0.624 -14.436 1.00 0.00 H new ATOM 0 HB2 SER A 48 -5.323 0.171 -12.149 1.00 0.00 H new ATOM 0 HB3 SER A 48 -5.022 1.830 -12.630 1.00 0.00 H new ATOM 0 HG SER A 48 -7.285 1.383 -12.389 1.00 0.00 H new ATOM 683 N GLY A 49 -5.992 0.797 -16.250 1.00 0.00 N ATOM 684 CA GLY A 49 -6.401 1.560 -17.415 1.00 0.00 C ATOM 685 C GLY A 49 -6.976 2.913 -17.049 1.00 0.00 C ATOM 686 O GLY A 49 -7.388 3.150 -15.913 1.00 0.00 O ATOM 0 H GLY A 49 -6.446 -0.111 -16.151 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -5.544 1.699 -18.074 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -7.144 0.992 -17.975 1.00 0.00 H new ATOM 690 N PRO A 50 -7.009 3.831 -18.027 1.00 0.00 N ATOM 691 CA PRO A 50 -7.536 5.184 -17.826 1.00 0.00 C ATOM 692 C PRO A 50 -9.048 5.195 -17.631 1.00 0.00 C ATOM 693 O PRO A 50 -9.683 4.142 -17.567 1.00 0.00 O ATOM 694 CB PRO A 50 -7.158 5.908 -19.120 1.00 0.00 C ATOM 695 CG PRO A 50 -7.045 4.827 -20.139 1.00 0.00 C ATOM 696 CD PRO A 50 -6.536 3.618 -19.405 1.00 0.00 C ATOM 0 HA PRO A 50 -7.131 5.649 -16.927 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -7.916 6.639 -19.401 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -6.218 6.449 -19.011 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -8.011 4.625 -20.602 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -6.362 5.114 -20.939 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -6.933 2.695 -19.828 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -5.449 3.548 -19.451 1.00 0.00 H new ATOM 704 N SER A 51 -9.620 6.391 -17.537 1.00 0.00 N ATOM 705 CA SER A 51 -11.058 6.538 -17.346 1.00 0.00 C ATOM 706 C SER A 51 -11.823 6.021 -18.561 1.00 0.00 C ATOM 707 O SER A 51 -12.788 5.269 -18.427 1.00 0.00 O ATOM 708 CB SER A 51 -11.413 8.004 -17.092 1.00 0.00 C ATOM 709 OG SER A 51 -10.988 8.826 -18.166 1.00 0.00 O ATOM 0 H SER A 51 -9.109 7.272 -17.590 1.00 0.00 H new ATOM 0 HA SER A 51 -11.347 5.946 -16.477 1.00 0.00 H new ATOM 0 HB2 SER A 51 -12.490 8.103 -16.959 1.00 0.00 H new ATOM 0 HB3 SER A 51 -10.945 8.339 -16.166 1.00 0.00 H new ATOM 0 HG SER A 51 -11.228 9.758 -17.980 1.00 0.00 H new ATOM 715 N SER A 52 -11.385 6.431 -19.747 1.00 0.00 N ATOM 716 CA SER A 52 -12.029 6.014 -20.987 1.00 0.00 C ATOM 717 C SER A 52 -11.258 4.872 -21.642 1.00 0.00 C ATOM 718 O SER A 52 -10.514 5.080 -22.599 1.00 0.00 O ATOM 719 CB SER A 52 -12.135 7.195 -21.954 1.00 0.00 C ATOM 720 OG SER A 52 -13.036 8.174 -21.466 1.00 0.00 O ATOM 0 H SER A 52 -10.586 7.052 -19.875 1.00 0.00 H new ATOM 0 HA SER A 52 -13.032 5.661 -20.746 1.00 0.00 H new ATOM 0 HB2 SER A 52 -11.151 7.641 -22.097 1.00 0.00 H new ATOM 0 HB3 SER A 52 -12.470 6.842 -22.929 1.00 0.00 H new ATOM 0 HG SER A 52 -13.085 8.919 -22.101 1.00 0.00 H new ATOM 726 N GLY A 53 -11.443 3.664 -21.118 1.00 0.00 N ATOM 727 CA GLY A 53 -10.759 2.507 -21.664 1.00 0.00 C ATOM 728 C GLY A 53 -11.291 2.108 -23.026 1.00 0.00 C ATOM 729 O GLY A 53 -10.975 1.015 -23.496 1.00 0.00 O ATOM 0 H GLY A 53 -12.054 3.466 -20.326 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -9.693 2.722 -21.743 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -10.865 1.668 -20.976 1.00 0.00 H new TER 733 GLY A 53 HETATM 734 ZN ZN A 201 4.061 1.141 -0.174 1.00 0.00 ZN HETATM 735 ZN ZN A 401 11.250 2.819 -6.848 1.00 0.00 ZN