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 37 HIS HD1 : A 37 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 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 27:sc= 0.373 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 K(o=0,f=-0.59) USER MOD Single : A 15 HIS : no HD1:sc= -0.0864 X(o=-0.086,f=-0.052) 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= -0.217 X(o=-0.22,f=-0.22) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -88:sc= 1.06 USER MOD Single : A 39 HIS : no HD1:sc=-0.00876 X(o=-0.0088,f=-0.0026) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot -52:sc= 0.00403 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0.00915 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -19.338 -20.385 21.440 1.00 0.00 N ATOM 2 CA GLY A 1 -19.770 -19.128 20.859 1.00 0.00 C ATOM 3 C GLY A 1 -18.684 -18.469 20.031 1.00 0.00 C ATOM 4 O GLY A 1 -18.036 -19.120 19.212 1.00 0.00 O ATOM 0 H1 GLY A 1 -20.115 -20.796 21.996 1.00 0.00 H new ATOM 0 H2 GLY A 1 -19.069 -21.044 20.682 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.520 -20.218 22.060 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -20.645 -19.302 20.233 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -20.078 -18.450 21.655 1.00 0.00 H new ATOM 8 N SER A 2 -18.484 -17.172 20.245 1.00 0.00 N ATOM 9 CA SER A 2 -17.473 -16.423 19.508 1.00 0.00 C ATOM 10 C SER A 2 -17.681 -16.564 18.004 1.00 0.00 C ATOM 11 O SER A 2 -16.725 -16.736 17.247 1.00 0.00 O ATOM 12 CB SER A 2 -16.072 -16.907 19.888 1.00 0.00 C ATOM 13 OG SER A 2 -15.101 -15.904 19.641 1.00 0.00 O ATOM 0 H SER A 2 -19.009 -16.619 20.922 1.00 0.00 H new ATOM 0 HA SER A 2 -17.571 -15.370 19.773 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.053 -17.184 20.942 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.827 -17.803 19.318 1.00 0.00 H new ATOM 0 HG SER A 2 -14.215 -16.237 19.893 1.00 0.00 H new ATOM 19 N SER A 3 -18.937 -16.488 17.577 1.00 0.00 N ATOM 20 CA SER A 3 -19.273 -16.611 16.163 1.00 0.00 C ATOM 21 C SER A 3 -18.479 -15.611 15.327 1.00 0.00 C ATOM 22 O SER A 3 -17.728 -14.796 15.862 1.00 0.00 O ATOM 23 CB SER A 3 -20.772 -16.391 15.952 1.00 0.00 C ATOM 24 OG SER A 3 -21.518 -17.514 16.388 1.00 0.00 O ATOM 0 H SER A 3 -19.739 -16.342 18.190 1.00 0.00 H new ATOM 0 HA SER A 3 -19.011 -17.618 15.839 1.00 0.00 H new ATOM 0 HB2 SER A 3 -21.093 -15.503 16.497 1.00 0.00 H new ATOM 0 HB3 SER A 3 -20.971 -16.206 14.896 1.00 0.00 H new ATOM 0 HG SER A 3 -22.473 -17.348 16.244 1.00 0.00 H new ATOM 30 N GLY A 4 -18.651 -15.681 14.011 1.00 0.00 N ATOM 31 CA GLY A 4 -17.944 -14.778 13.121 1.00 0.00 C ATOM 32 C GLY A 4 -16.439 -14.891 13.257 1.00 0.00 C ATOM 33 O GLY A 4 -15.934 -15.358 14.278 1.00 0.00 O ATOM 0 H GLY A 4 -19.267 -16.347 13.545 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -18.230 -14.991 12.091 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -18.249 -13.753 13.331 1.00 0.00 H new ATOM 37 N SER A 5 -15.719 -14.465 12.223 1.00 0.00 N ATOM 38 CA SER A 5 -14.263 -14.525 12.229 1.00 0.00 C ATOM 39 C SER A 5 -13.661 -13.127 12.336 1.00 0.00 C ATOM 40 O SER A 5 -13.954 -12.250 11.523 1.00 0.00 O ATOM 41 CB SER A 5 -13.755 -15.216 10.962 1.00 0.00 C ATOM 42 OG SER A 5 -14.128 -14.492 9.802 1.00 0.00 O ATOM 0 H SER A 5 -16.121 -14.075 11.371 1.00 0.00 H new ATOM 0 HA SER A 5 -13.952 -15.103 13.099 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.670 -15.308 11.004 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.158 -16.227 10.909 1.00 0.00 H new ATOM 0 HG SER A 5 -14.232 -13.544 10.027 1.00 0.00 H new ATOM 48 N SER A 6 -12.819 -12.927 13.344 1.00 0.00 N ATOM 49 CA SER A 6 -12.178 -11.636 13.561 1.00 0.00 C ATOM 50 C SER A 6 -10.739 -11.651 13.055 1.00 0.00 C ATOM 51 O SER A 6 -9.813 -11.982 13.794 1.00 0.00 O ATOM 52 CB SER A 6 -12.204 -11.273 15.047 1.00 0.00 C ATOM 53 OG SER A 6 -11.361 -10.165 15.316 1.00 0.00 O ATOM 0 H SER A 6 -12.565 -13.643 14.024 1.00 0.00 H new ATOM 0 HA SER A 6 -12.734 -10.884 13.001 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.225 -11.039 15.350 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.884 -12.130 15.640 1.00 0.00 H new ATOM 0 HG SER A 6 -11.396 -9.952 16.272 1.00 0.00 H new ATOM 59 N GLY A 7 -10.560 -11.290 11.787 1.00 0.00 N ATOM 60 CA GLY A 7 -9.232 -11.269 11.202 1.00 0.00 C ATOM 61 C GLY A 7 -8.923 -9.955 10.514 1.00 0.00 C ATOM 62 O GLY A 7 -9.135 -9.814 9.310 1.00 0.00 O ATOM 0 H GLY A 7 -11.311 -11.012 11.155 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.492 -11.450 11.981 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.142 -12.082 10.482 1.00 0.00 H new ATOM 66 N GLU A 8 -8.422 -8.991 11.280 1.00 0.00 N ATOM 67 CA GLU A 8 -8.086 -7.681 10.735 1.00 0.00 C ATOM 68 C GLU A 8 -6.579 -7.441 10.785 1.00 0.00 C ATOM 69 O GLU A 8 -5.875 -8.021 11.611 1.00 0.00 O ATOM 70 CB GLU A 8 -8.814 -6.580 11.509 1.00 0.00 C ATOM 71 CG GLU A 8 -8.766 -5.223 10.827 1.00 0.00 C ATOM 72 CD GLU A 8 -9.614 -4.184 11.535 1.00 0.00 C ATOM 73 OE1 GLU A 8 -10.856 -4.316 11.510 1.00 0.00 O ATOM 74 OE2 GLU A 8 -9.037 -3.240 12.113 1.00 0.00 O ATOM 0 H GLU A 8 -8.240 -9.092 12.279 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.407 -7.656 9.693 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -9.855 -6.872 11.646 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -8.374 -6.494 12.502 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -7.733 -4.877 10.786 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.108 -5.326 9.797 1.00 0.00 H new ATOM 81 N SER A 9 -6.093 -6.583 9.893 1.00 0.00 N ATOM 82 CA SER A 9 -4.670 -6.270 9.832 1.00 0.00 C ATOM 83 C SER A 9 -4.296 -5.232 10.886 1.00 0.00 C ATOM 84 O SER A 9 -4.792 -4.105 10.868 1.00 0.00 O ATOM 85 CB SER A 9 -4.299 -5.755 8.440 1.00 0.00 C ATOM 86 OG SER A 9 -4.419 -6.780 7.468 1.00 0.00 O ATOM 0 H SER A 9 -6.663 -6.093 9.204 1.00 0.00 H new ATOM 0 HA SER A 9 -4.113 -7.185 10.034 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.946 -4.919 8.174 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.277 -5.376 8.449 1.00 0.00 H new ATOM 0 HG SER A 9 -4.178 -6.425 6.587 1.00 0.00 H new ATOM 92 N LEU A 10 -3.419 -5.621 11.804 1.00 0.00 N ATOM 93 CA LEU A 10 -2.977 -4.726 12.868 1.00 0.00 C ATOM 94 C LEU A 10 -1.463 -4.790 13.040 1.00 0.00 C ATOM 95 O LEU A 10 -0.846 -5.833 12.819 1.00 0.00 O ATOM 96 CB LEU A 10 -3.667 -5.086 14.185 1.00 0.00 C ATOM 97 CG LEU A 10 -5.194 -5.002 14.187 1.00 0.00 C ATOM 98 CD1 LEU A 10 -5.758 -5.580 15.476 1.00 0.00 C ATOM 99 CD2 LEU A 10 -5.649 -3.562 14.002 1.00 0.00 C ATOM 0 H LEU A 10 -3.000 -6.550 11.833 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.250 -3.708 12.589 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.378 -6.101 14.458 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.286 -4.426 14.964 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.573 -5.592 13.352 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.846 -5.512 15.460 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.461 -6.625 15.567 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.372 -5.018 16.326 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.738 -3.521 14.006 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.260 -2.950 14.816 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.275 -3.182 13.051 1.00 0.00 H new ATOM 111 N CYS A 11 -0.869 -3.670 13.439 1.00 0.00 N ATOM 112 CA CYS A 11 0.572 -3.598 13.643 1.00 0.00 C ATOM 113 C CYS A 11 1.020 -4.591 14.712 1.00 0.00 C ATOM 114 O CYS A 11 0.411 -4.715 15.774 1.00 0.00 O ATOM 115 CB CYS A 11 0.982 -2.180 14.045 1.00 0.00 C ATOM 116 SG CYS A 11 2.657 -1.708 13.505 1.00 0.00 S ATOM 0 H CYS A 11 -1.365 -2.799 13.628 1.00 0.00 H new ATOM 0 HA CYS A 11 1.060 -3.857 12.703 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.265 -1.474 13.627 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.923 -2.090 15.130 1.00 0.00 H new ATOM 121 N PRO A 12 2.112 -5.316 14.425 1.00 0.00 N ATOM 122 CA PRO A 12 2.667 -6.309 15.349 1.00 0.00 C ATOM 123 C PRO A 12 3.296 -5.668 16.581 1.00 0.00 C ATOM 124 O PRO A 12 3.846 -6.359 17.438 1.00 0.00 O ATOM 125 CB PRO A 12 3.735 -7.016 14.510 1.00 0.00 C ATOM 126 CG PRO A 12 4.129 -6.016 13.479 1.00 0.00 C ATOM 127 CD PRO A 12 2.889 -5.220 13.178 1.00 0.00 C ATOM 0 HA PRO A 12 1.899 -6.977 15.738 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.588 -7.311 15.121 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.342 -7.923 14.052 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.927 -5.371 13.846 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.504 -6.508 12.582 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.126 -4.185 12.931 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.342 -5.633 12.331 1.00 0.00 H new ATOM 135 N GLN A 13 3.210 -4.344 16.663 1.00 0.00 N ATOM 136 CA GLN A 13 3.771 -3.611 17.791 1.00 0.00 C ATOM 137 C GLN A 13 2.757 -2.620 18.355 1.00 0.00 C ATOM 138 O GLN A 13 2.547 -2.554 19.567 1.00 0.00 O ATOM 139 CB GLN A 13 5.041 -2.872 17.365 1.00 0.00 C ATOM 140 CG GLN A 13 6.189 -3.798 16.997 1.00 0.00 C ATOM 141 CD GLN A 13 7.379 -3.053 16.425 1.00 0.00 C ATOM 142 OE1 GLN A 13 7.221 -2.093 15.671 1.00 0.00 O ATOM 143 NE2 GLN A 13 8.580 -3.492 16.783 1.00 0.00 N ATOM 0 H GLN A 13 2.757 -3.758 15.962 1.00 0.00 H new ATOM 0 HA GLN A 13 4.021 -4.330 18.571 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.811 -2.234 16.511 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.359 -2.217 18.176 1.00 0.00 H new ATOM 0 HG2 GLN A 13 6.503 -4.351 17.882 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.840 -4.531 16.270 1.00 0.00 H new ATOM 0 HE21 GLN A 13 8.665 -4.292 17.411 1.00 0.00 H new ATOM 0 HE22 GLN A 13 9.418 -3.030 16.430 1.00 0.00 H new ATOM 152 N HIS A 14 2.132 -1.852 17.469 1.00 0.00 N ATOM 153 CA HIS A 14 1.140 -0.864 17.879 1.00 0.00 C ATOM 154 C HIS A 14 -0.259 -1.474 17.894 1.00 0.00 C ATOM 155 O HIS A 14 -1.173 -0.941 18.524 1.00 0.00 O ATOM 156 CB HIS A 14 1.173 0.343 16.941 1.00 0.00 C ATOM 157 CG HIS A 14 2.532 0.956 16.802 1.00 0.00 C ATOM 158 ND1 HIS A 14 3.395 0.647 15.771 1.00 0.00 N ATOM 159 CD2 HIS A 14 3.176 1.866 17.569 1.00 0.00 C ATOM 160 CE1 HIS A 14 4.511 1.339 15.912 1.00 0.00 C ATOM 161 NE2 HIS A 14 4.404 2.087 16.995 1.00 0.00 N ATOM 0 H HIS A 14 2.294 -1.894 16.463 1.00 0.00 H new ATOM 0 HA HIS A 14 1.386 -0.536 18.889 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.819 0.037 15.956 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.479 1.098 17.309 1.00 0.00 H new ATOM 0 HD2 HIS A 14 2.795 2.332 18.466 1.00 0.00 H new ATOM 0 HE1 HIS A 14 5.366 1.300 15.253 1.00 0.00 H new ATOM 0 HE2 HIS A 14 5.117 2.725 17.348 1.00 0.00 H new ATOM 169 N HIS A 15 -0.419 -2.593 17.196 1.00 0.00 N ATOM 170 CA HIS A 15 -1.707 -3.275 17.129 1.00 0.00 C ATOM 171 C HIS A 15 -2.813 -2.308 16.718 1.00 0.00 C ATOM 172 O HIS A 15 -3.902 -2.317 17.291 1.00 0.00 O ATOM 173 CB HIS A 15 -2.043 -3.909 18.479 1.00 0.00 C ATOM 174 CG HIS A 15 -2.909 -5.126 18.370 1.00 0.00 C ATOM 175 ND1 HIS A 15 -4.000 -5.348 19.184 1.00 0.00 N ATOM 176 CD2 HIS A 15 -2.843 -6.189 17.534 1.00 0.00 C ATOM 177 CE1 HIS A 15 -4.565 -6.496 18.855 1.00 0.00 C ATOM 178 NE2 HIS A 15 -3.882 -7.026 17.856 1.00 0.00 N ATOM 0 H HIS A 15 0.327 -3.047 16.669 1.00 0.00 H new ATOM 0 HA HIS A 15 -1.636 -4.059 16.376 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -1.116 -4.177 18.986 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.546 -3.170 19.103 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -2.109 -6.349 16.758 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -5.437 -6.928 19.323 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -4.093 -7.913 17.398 1.00 0.00 H new ATOM 186 N GLU A 16 -2.525 -1.474 15.724 1.00 0.00 N ATOM 187 CA GLU A 16 -3.495 -0.499 15.239 1.00 0.00 C ATOM 188 C GLU A 16 -3.846 -0.762 13.777 1.00 0.00 C ATOM 189 O GLU A 16 -3.011 -1.225 13.001 1.00 0.00 O ATOM 190 CB GLU A 16 -2.948 0.921 15.397 1.00 0.00 C ATOM 191 CG GLU A 16 -2.809 1.362 16.844 1.00 0.00 C ATOM 192 CD GLU A 16 -2.557 2.851 16.978 1.00 0.00 C ATOM 193 OE1 GLU A 16 -2.842 3.591 16.014 1.00 0.00 O ATOM 194 OE2 GLU A 16 -2.074 3.277 18.049 1.00 0.00 O ATOM 0 H GLU A 16 -1.628 -1.454 15.239 1.00 0.00 H new ATOM 0 HA GLU A 16 -4.402 -0.599 15.836 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.974 0.982 14.912 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.607 1.615 14.876 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.716 1.100 17.388 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -1.989 0.815 17.309 1.00 0.00 H new ATOM 201 N ALA A 17 -5.088 -0.462 13.410 1.00 0.00 N ATOM 202 CA ALA A 17 -5.549 -0.664 12.042 1.00 0.00 C ATOM 203 C ALA A 17 -4.509 -0.185 11.036 1.00 0.00 C ATOM 204 O ALA A 17 -4.242 1.012 10.925 1.00 0.00 O ATOM 205 CB ALA A 17 -6.872 0.056 11.820 1.00 0.00 C ATOM 0 H ALA A 17 -5.792 -0.079 14.041 1.00 0.00 H new ATOM 0 HA ALA A 17 -5.699 -1.733 11.889 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.205 -0.103 10.794 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.620 -0.336 12.509 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.740 1.123 11.997 1.00 0.00 H new ATOM 211 N LEU A 18 -3.924 -1.127 10.304 1.00 0.00 N ATOM 212 CA LEU A 18 -2.911 -0.801 9.306 1.00 0.00 C ATOM 213 C LEU A 18 -3.551 -0.218 8.050 1.00 0.00 C ATOM 214 O LEU A 18 -4.581 -0.704 7.584 1.00 0.00 O ATOM 215 CB LEU A 18 -2.101 -2.048 8.947 1.00 0.00 C ATOM 216 CG LEU A 18 -1.390 -2.743 10.108 1.00 0.00 C ATOM 217 CD1 LEU A 18 -1.121 -4.202 9.772 1.00 0.00 C ATOM 218 CD2 LEU A 18 -0.092 -2.024 10.447 1.00 0.00 C ATOM 0 H LEU A 18 -4.134 -2.122 10.383 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.244 -0.052 9.733 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.769 -2.767 8.474 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.354 -1.770 8.204 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.041 -2.706 10.982 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.614 -4.681 10.610 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.065 -4.711 9.580 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.490 -4.261 8.885 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.400 -2.533 11.276 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.565 -2.029 9.577 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.310 -0.995 10.731 1.00 0.00 H new ATOM 230 N SER A 19 -2.933 0.826 7.506 1.00 0.00 N ATOM 231 CA SER A 19 -3.444 1.476 6.305 1.00 0.00 C ATOM 232 C SER A 19 -2.327 1.693 5.289 1.00 0.00 C ATOM 233 O SER A 19 -2.556 1.650 4.079 1.00 0.00 O ATOM 234 CB SER A 19 -4.092 2.815 6.662 1.00 0.00 C ATOM 235 OG SER A 19 -5.352 2.623 7.281 1.00 0.00 O ATOM 0 H SER A 19 -2.078 1.239 7.878 1.00 0.00 H new ATOM 0 HA SER A 19 -4.195 0.824 5.859 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.436 3.373 7.330 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.214 3.415 5.760 1.00 0.00 H new ATOM 0 HG SER A 19 -5.745 3.494 7.501 1.00 0.00 H new ATOM 241 N LEU A 20 -1.118 1.927 5.788 1.00 0.00 N ATOM 242 CA LEU A 20 0.036 2.151 4.924 1.00 0.00 C ATOM 243 C LEU A 20 0.902 0.898 4.837 1.00 0.00 C ATOM 244 O LEU A 20 0.816 0.011 5.687 1.00 0.00 O ATOM 245 CB LEU A 20 0.867 3.325 5.446 1.00 0.00 C ATOM 246 CG LEU A 20 0.121 4.647 5.629 1.00 0.00 C ATOM 247 CD1 LEU A 20 0.899 5.575 6.548 1.00 0.00 C ATOM 248 CD2 LEU A 20 -0.126 5.311 4.282 1.00 0.00 C ATOM 0 H LEU A 20 -0.911 1.967 6.786 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.329 2.388 3.924 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.300 3.040 6.405 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.696 3.491 4.758 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.844 4.437 6.090 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.353 6.511 6.667 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.024 5.102 7.522 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.878 5.779 6.115 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.658 6.251 4.432 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.828 5.508 3.793 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.725 4.651 3.655 1.00 0.00 H new ATOM 260 N PHE A 21 1.738 0.834 3.806 1.00 0.00 N ATOM 261 CA PHE A 21 2.621 -0.309 3.608 1.00 0.00 C ATOM 262 C PHE A 21 4.041 0.149 3.289 1.00 0.00 C ATOM 263 O PHE A 21 4.274 0.841 2.298 1.00 0.00 O ATOM 264 CB PHE A 21 2.095 -1.198 2.480 1.00 0.00 C ATOM 265 CG PHE A 21 3.068 -2.257 2.047 1.00 0.00 C ATOM 266 CD1 PHE A 21 4.030 -1.981 1.088 1.00 0.00 C ATOM 267 CD2 PHE A 21 3.022 -3.527 2.598 1.00 0.00 C ATOM 268 CE1 PHE A 21 4.927 -2.954 0.687 1.00 0.00 C ATOM 269 CE2 PHE A 21 3.917 -4.503 2.202 1.00 0.00 C ATOM 270 CZ PHE A 21 4.871 -4.216 1.245 1.00 0.00 C ATOM 0 H PHE A 21 1.822 1.560 3.095 1.00 0.00 H new ATOM 0 HA PHE A 21 2.643 -0.884 4.534 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.171 -1.676 2.806 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.845 -0.573 1.622 1.00 0.00 H new ATOM 0 HD1 PHE A 21 4.080 -0.995 0.649 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.278 -3.757 3.346 1.00 0.00 H new ATOM 0 HE1 PHE A 21 5.671 -2.727 -0.062 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.871 -5.489 2.640 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.571 -4.977 0.934 1.00 0.00 H new ATOM 280 N CYS A 22 4.987 -0.240 4.138 1.00 0.00 N ATOM 281 CA CYS A 22 6.384 0.130 3.949 1.00 0.00 C ATOM 282 C CYS A 22 7.031 -0.723 2.862 1.00 0.00 C ATOM 283 O CYS A 22 7.127 -1.943 2.991 1.00 0.00 O ATOM 284 CB CYS A 22 7.156 -0.024 5.261 1.00 0.00 C ATOM 285 SG CYS A 22 8.937 0.333 5.122 1.00 0.00 S ATOM 0 H CYS A 22 4.811 -0.812 4.964 1.00 0.00 H new ATOM 0 HA CYS A 22 6.418 1.173 3.635 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.720 0.641 6.007 1.00 0.00 H new ATOM 0 HB3 CYS A 22 7.028 -1.042 5.628 1.00 0.00 H new ATOM 290 N TYR A 23 7.473 -0.071 1.792 1.00 0.00 N ATOM 291 CA TYR A 23 8.109 -0.769 0.681 1.00 0.00 C ATOM 292 C TYR A 23 9.400 -1.448 1.131 1.00 0.00 C ATOM 293 O TYR A 23 9.476 -2.674 1.202 1.00 0.00 O ATOM 294 CB TYR A 23 8.404 0.206 -0.460 1.00 0.00 C ATOM 295 CG TYR A 23 7.300 0.283 -1.490 1.00 0.00 C ATOM 296 CD1 TYR A 23 6.906 -0.844 -2.201 1.00 0.00 C ATOM 297 CD2 TYR A 23 6.652 1.483 -1.755 1.00 0.00 C ATOM 298 CE1 TYR A 23 5.899 -0.778 -3.144 1.00 0.00 C ATOM 299 CE2 TYR A 23 5.642 1.558 -2.695 1.00 0.00 C ATOM 300 CZ TYR A 23 5.270 0.425 -3.387 1.00 0.00 C ATOM 301 OH TYR A 23 4.266 0.496 -4.325 1.00 0.00 O ATOM 0 H TYR A 23 7.403 0.939 1.671 1.00 0.00 H new ATOM 0 HA TYR A 23 7.421 -1.536 0.326 1.00 0.00 H new ATOM 0 HB2 TYR A 23 8.571 1.199 -0.044 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.329 -0.093 -0.953 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.396 -1.788 -2.013 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.943 2.373 -1.217 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.606 -1.664 -3.688 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.147 2.499 -2.887 1.00 0.00 H new ATOM 0 HH TYR A 23 3.928 1.415 -4.373 1.00 0.00 H new ATOM 311 N GLU A 24 10.411 -0.640 1.434 1.00 0.00 N ATOM 312 CA GLU A 24 11.698 -1.161 1.877 1.00 0.00 C ATOM 313 C GLU A 24 11.513 -2.411 2.733 1.00 0.00 C ATOM 314 O GLU A 24 11.951 -3.500 2.363 1.00 0.00 O ATOM 315 CB GLU A 24 12.461 -0.096 2.668 1.00 0.00 C ATOM 316 CG GLU A 24 12.976 1.046 1.809 1.00 0.00 C ATOM 317 CD GLU A 24 14.080 1.834 2.488 1.00 0.00 C ATOM 318 OE1 GLU A 24 14.976 1.205 3.088 1.00 0.00 O ATOM 319 OE2 GLU A 24 14.047 3.081 2.419 1.00 0.00 O ATOM 0 H GLU A 24 10.363 0.377 1.381 1.00 0.00 H new ATOM 0 HA GLU A 24 12.276 -1.429 0.993 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.808 0.308 3.441 1.00 0.00 H new ATOM 0 HB3 GLU A 24 13.303 -0.566 3.176 1.00 0.00 H new ATOM 0 HG2 GLU A 24 13.347 0.647 0.865 1.00 0.00 H new ATOM 0 HG3 GLU A 24 12.151 1.716 1.569 1.00 0.00 H new ATOM 326 N ASP A 25 10.863 -2.244 3.879 1.00 0.00 N ATOM 327 CA ASP A 25 10.619 -3.358 4.789 1.00 0.00 C ATOM 328 C ASP A 25 9.701 -4.393 4.147 1.00 0.00 C ATOM 329 O ASP A 25 9.742 -5.573 4.495 1.00 0.00 O ATOM 330 CB ASP A 25 10.003 -2.852 6.095 1.00 0.00 C ATOM 331 CG ASP A 25 10.918 -1.897 6.835 1.00 0.00 C ATOM 332 OD1 ASP A 25 12.151 -2.081 6.762 1.00 0.00 O ATOM 333 OD2 ASP A 25 10.401 -0.966 7.488 1.00 0.00 O ATOM 0 H ASP A 25 10.495 -1.348 4.200 1.00 0.00 H new ATOM 0 HA ASP A 25 11.576 -3.833 5.007 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.059 -2.352 5.878 1.00 0.00 H new ATOM 0 HB3 ASP A 25 9.773 -3.702 6.738 1.00 0.00 H new ATOM 338 N GLN A 26 8.874 -3.943 3.209 1.00 0.00 N ATOM 339 CA GLN A 26 7.945 -4.831 2.519 1.00 0.00 C ATOM 340 C GLN A 26 6.945 -5.438 3.498 1.00 0.00 C ATOM 341 O GLN A 26 6.552 -6.596 3.359 1.00 0.00 O ATOM 342 CB GLN A 26 8.710 -5.942 1.798 1.00 0.00 C ATOM 343 CG GLN A 26 9.064 -5.602 0.359 1.00 0.00 C ATOM 344 CD GLN A 26 7.840 -5.401 -0.512 1.00 0.00 C ATOM 345 OE1 GLN A 26 7.098 -6.345 -0.787 1.00 0.00 O ATOM 346 NE2 GLN A 26 7.621 -4.167 -0.950 1.00 0.00 N ATOM 0 H GLN A 26 8.828 -2.969 2.909 1.00 0.00 H new ATOM 0 HA GLN A 26 7.395 -4.242 1.784 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.626 -6.157 2.348 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.110 -6.852 1.811 1.00 0.00 H new ATOM 0 HG2 GLN A 26 9.670 -4.696 0.342 1.00 0.00 H new ATOM 0 HG3 GLN A 26 9.675 -6.402 -0.059 1.00 0.00 H new ATOM 0 HE21 GLN A 26 8.262 -3.415 -0.697 1.00 0.00 H new ATOM 0 HE22 GLN A 26 6.812 -3.971 -1.539 1.00 0.00 H new ATOM 355 N GLU A 27 6.537 -4.647 4.486 1.00 0.00 N ATOM 356 CA GLU A 27 5.583 -5.108 5.488 1.00 0.00 C ATOM 357 C GLU A 27 4.578 -4.012 5.827 1.00 0.00 C ATOM 358 O GLU A 27 4.953 -2.865 6.070 1.00 0.00 O ATOM 359 CB GLU A 27 6.316 -5.554 6.755 1.00 0.00 C ATOM 360 CG GLU A 27 6.665 -4.409 7.691 1.00 0.00 C ATOM 361 CD GLU A 27 7.799 -4.754 8.636 1.00 0.00 C ATOM 362 OE1 GLU A 27 7.930 -5.943 8.996 1.00 0.00 O ATOM 363 OE2 GLU A 27 8.555 -3.836 9.016 1.00 0.00 O ATOM 0 H GLU A 27 6.852 -3.685 4.614 1.00 0.00 H new ATOM 0 HA GLU A 27 5.041 -5.958 5.073 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.695 -6.273 7.290 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.232 -6.072 6.471 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.941 -3.534 7.102 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.783 -4.137 8.271 1.00 0.00 H new ATOM 370 N ALA A 28 3.299 -4.373 5.841 1.00 0.00 N ATOM 371 CA ALA A 28 2.240 -3.421 6.152 1.00 0.00 C ATOM 372 C ALA A 28 2.501 -2.724 7.483 1.00 0.00 C ATOM 373 O ALA A 28 2.772 -3.374 8.493 1.00 0.00 O ATOM 374 CB ALA A 28 0.890 -4.123 6.178 1.00 0.00 C ATOM 0 H ALA A 28 2.971 -5.318 5.641 1.00 0.00 H new ATOM 0 HA ALA A 28 2.228 -2.661 5.370 1.00 0.00 H new ATOM 0 HB1 ALA A 28 0.108 -3.400 6.411 1.00 0.00 H new ATOM 0 HB2 ALA A 28 0.693 -4.568 5.203 1.00 0.00 H new ATOM 0 HB3 ALA A 28 0.901 -4.904 6.938 1.00 0.00 H new ATOM 380 N VAL A 29 2.419 -1.397 7.477 1.00 0.00 N ATOM 381 CA VAL A 29 2.647 -0.612 8.685 1.00 0.00 C ATOM 382 C VAL A 29 1.456 0.291 8.985 1.00 0.00 C ATOM 383 O VAL A 29 0.661 0.605 8.098 1.00 0.00 O ATOM 384 CB VAL A 29 3.915 0.253 8.561 1.00 0.00 C ATOM 385 CG1 VAL A 29 5.151 -0.625 8.444 1.00 0.00 C ATOM 386 CG2 VAL A 29 3.804 1.193 7.370 1.00 0.00 C ATOM 0 H VAL A 29 2.197 -0.843 6.650 1.00 0.00 H new ATOM 0 HA VAL A 29 2.778 -1.320 9.503 1.00 0.00 H new ATOM 0 HB VAL A 29 4.012 0.857 9.463 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.037 0.004 8.357 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.237 -1.253 9.331 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.066 -1.257 7.560 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.709 1.797 7.297 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.682 0.610 6.457 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.941 1.846 7.501 1.00 0.00 H new ATOM 396 N CYS A 30 1.338 0.707 10.241 1.00 0.00 N ATOM 397 CA CYS A 30 0.244 1.575 10.661 1.00 0.00 C ATOM 398 C CYS A 30 0.606 3.044 10.457 1.00 0.00 C ATOM 399 O CYS A 30 1.696 3.366 9.982 1.00 0.00 O ATOM 400 CB CYS A 30 -0.100 1.323 12.130 1.00 0.00 C ATOM 401 SG CYS A 30 1.145 1.947 13.304 1.00 0.00 S ATOM 0 H CYS A 30 1.987 0.457 10.987 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.626 1.344 10.046 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.059 1.790 12.352 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.224 0.251 12.284 1.00 0.00 H new ATOM 406 N LEU A 31 -0.314 3.930 10.819 1.00 0.00 N ATOM 407 CA LEU A 31 -0.093 5.365 10.677 1.00 0.00 C ATOM 408 C LEU A 31 1.130 5.809 11.473 1.00 0.00 C ATOM 409 O LEU A 31 2.129 6.247 10.902 1.00 0.00 O ATOM 410 CB LEU A 31 -1.327 6.140 11.142 1.00 0.00 C ATOM 411 CG LEU A 31 -2.385 6.421 10.074 1.00 0.00 C ATOM 412 CD1 LEU A 31 -3.227 5.181 9.817 1.00 0.00 C ATOM 413 CD2 LEU A 31 -3.266 7.590 10.491 1.00 0.00 C ATOM 0 H LEU A 31 -1.221 3.680 11.213 1.00 0.00 H new ATOM 0 HA LEU A 31 0.086 5.577 9.623 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.797 5.583 11.953 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.998 7.092 11.558 1.00 0.00 H new ATOM 0 HG LEU A 31 -1.877 6.688 9.147 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.974 5.400 9.054 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.585 4.370 9.473 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.726 4.883 10.739 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -4.013 7.776 9.719 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.766 7.352 11.430 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.651 8.480 10.623 1.00 0.00 H new ATOM 425 N ILE A 32 1.045 5.690 12.794 1.00 0.00 N ATOM 426 CA ILE A 32 2.146 6.076 13.667 1.00 0.00 C ATOM 427 C ILE A 32 3.487 5.641 13.087 1.00 0.00 C ATOM 428 O ILE A 32 4.424 6.434 12.997 1.00 0.00 O ATOM 429 CB ILE A 32 1.987 5.471 15.074 1.00 0.00 C ATOM 430 CG1 ILE A 32 0.674 5.935 15.708 1.00 0.00 C ATOM 431 CG2 ILE A 32 3.169 5.853 15.952 1.00 0.00 C ATOM 432 CD1 ILE A 32 -0.482 4.990 15.465 1.00 0.00 C ATOM 0 H ILE A 32 0.225 5.330 13.282 1.00 0.00 H new ATOM 0 HA ILE A 32 2.122 7.163 13.743 1.00 0.00 H new ATOM 0 HB ILE A 32 1.962 4.385 14.985 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.819 6.050 16.782 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.418 6.919 15.314 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.042 5.418 16.943 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.090 5.477 15.506 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.224 6.938 16.037 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.380 5.383 15.943 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.654 4.894 14.393 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.246 4.012 15.884 1.00 0.00 H new ATOM 444 N CYS A 33 3.571 4.374 12.693 1.00 0.00 N ATOM 445 CA CYS A 33 4.797 3.832 12.120 1.00 0.00 C ATOM 446 C CYS A 33 5.382 4.787 11.084 1.00 0.00 C ATOM 447 O CYS A 33 6.498 5.281 11.241 1.00 0.00 O ATOM 448 CB CYS A 33 4.525 2.470 11.477 1.00 0.00 C ATOM 449 SG CYS A 33 4.739 1.058 12.608 1.00 0.00 S ATOM 0 H CYS A 33 2.805 3.704 12.760 1.00 0.00 H new ATOM 0 HA CYS A 33 5.521 3.709 12.925 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.506 2.460 11.089 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.192 2.343 10.624 1.00 0.00 H new ATOM 454 N ALA A 34 4.620 5.043 10.025 1.00 0.00 N ATOM 455 CA ALA A 34 5.062 5.940 8.965 1.00 0.00 C ATOM 456 C ALA A 34 5.947 7.051 9.519 1.00 0.00 C ATOM 457 O ALA A 34 7.035 7.306 9.002 1.00 0.00 O ATOM 458 CB ALA A 34 3.862 6.531 8.240 1.00 0.00 C ATOM 0 H ALA A 34 3.694 4.642 9.879 1.00 0.00 H new ATOM 0 HA ALA A 34 5.653 5.361 8.256 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.207 7.199 7.451 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.269 5.728 7.802 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.249 7.090 8.947 1.00 0.00 H new ATOM 464 N ILE A 35 5.475 7.708 10.573 1.00 0.00 N ATOM 465 CA ILE A 35 6.225 8.791 11.197 1.00 0.00 C ATOM 466 C ILE A 35 7.706 8.444 11.301 1.00 0.00 C ATOM 467 O ILE A 35 8.562 9.177 10.805 1.00 0.00 O ATOM 468 CB ILE A 35 5.684 9.113 12.602 1.00 0.00 C ATOM 469 CG1 ILE A 35 4.218 9.542 12.522 1.00 0.00 C ATOM 470 CG2 ILE A 35 6.525 10.200 13.256 1.00 0.00 C ATOM 471 CD1 ILE A 35 3.518 9.555 13.863 1.00 0.00 C ATOM 0 H ILE A 35 4.576 7.509 11.013 1.00 0.00 H new ATOM 0 HA ILE A 35 6.104 9.668 10.561 1.00 0.00 H new ATOM 0 HB ILE A 35 5.746 8.214 13.215 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.163 10.538 12.083 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.687 8.868 11.850 1.00 0.00 H new ATOM 0 HG21 ILE A 35 6.131 10.417 14.249 1.00 0.00 H new ATOM 0 HG22 ILE A 35 7.557 9.859 13.342 1.00 0.00 H new ATOM 0 HG23 ILE A 35 6.491 11.103 12.646 1.00 0.00 H new ATOM 0 HD11 ILE A 35 2.483 9.869 13.730 1.00 0.00 H new ATOM 0 HD12 ILE A 35 3.541 8.555 14.295 1.00 0.00 H new ATOM 0 HD13 ILE A 35 4.025 10.251 14.531 1.00 0.00 H new ATOM 483 N SER A 36 8.002 7.321 11.948 1.00 0.00 N ATOM 484 CA SER A 36 9.380 6.878 12.120 1.00 0.00 C ATOM 485 C SER A 36 10.015 6.543 10.773 1.00 0.00 C ATOM 486 O SER A 36 11.040 7.112 10.398 1.00 0.00 O ATOM 487 CB SER A 36 9.435 5.657 13.040 1.00 0.00 C ATOM 488 OG SER A 36 9.565 6.046 14.396 1.00 0.00 O ATOM 0 H SER A 36 7.305 6.701 12.362 1.00 0.00 H new ATOM 0 HA SER A 36 9.943 7.693 12.575 1.00 0.00 H new ATOM 0 HB2 SER A 36 8.530 5.062 12.914 1.00 0.00 H new ATOM 0 HB3 SER A 36 10.276 5.023 12.758 1.00 0.00 H new ATOM 0 HG SER A 36 9.596 5.248 14.964 1.00 0.00 H new ATOM 494 N HIS A 37 9.396 5.615 10.050 1.00 0.00 N ATOM 495 CA HIS A 37 9.899 5.203 8.744 1.00 0.00 C ATOM 496 C HIS A 37 10.300 6.416 7.909 1.00 0.00 C ATOM 497 O HIS A 37 11.474 6.598 7.583 1.00 0.00 O ATOM 498 CB HIS A 37 8.842 4.385 8.001 1.00 0.00 C ATOM 499 CG HIS A 37 8.553 3.061 8.638 1.00 0.00 C ATOM 500 ND1 HIS A 37 8.967 1.861 8.099 1.00 0.00 N ATOM 501 CD2 HIS A 37 7.889 2.752 9.776 1.00 0.00 C ATOM 502 CE1 HIS A 37 8.568 0.870 8.878 1.00 0.00 C ATOM 503 NE2 HIS A 37 7.912 1.384 9.903 1.00 0.00 N ATOM 0 H HIS A 37 8.546 5.135 10.346 1.00 0.00 H new ATOM 0 HA HIS A 37 10.782 4.584 8.901 1.00 0.00 H new ATOM 0 HB2 HIS A 37 7.919 4.962 7.947 1.00 0.00 H new ATOM 0 HB3 HIS A 37 9.175 4.221 6.976 1.00 0.00 H new ATOM 0 HD2 HIS A 37 7.427 3.451 10.458 1.00 0.00 H new ATOM 0 HE1 HIS A 37 8.748 -0.181 8.706 1.00 0.00 H new ATOM 0 HE2 HIS A 37 7.491 0.852 10.665 1.00 0.00 H new ATOM 511 N THR A 38 9.318 7.243 7.565 1.00 0.00 N ATOM 512 CA THR A 38 9.568 8.436 6.767 1.00 0.00 C ATOM 513 C THR A 38 10.848 9.136 7.210 1.00 0.00 C ATOM 514 O THR A 38 11.589 9.675 6.387 1.00 0.00 O ATOM 515 CB THR A 38 8.395 9.430 6.860 1.00 0.00 C ATOM 516 OG1 THR A 38 8.032 9.633 8.230 1.00 0.00 O ATOM 517 CG2 THR A 38 7.191 8.921 6.082 1.00 0.00 C ATOM 0 H THR A 38 8.342 7.108 7.827 1.00 0.00 H new ATOM 0 HA THR A 38 9.676 8.108 5.733 1.00 0.00 H new ATOM 0 HB THR A 38 8.715 10.377 6.425 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.367 8.963 8.495 1.00 0.00 H new ATOM 0 HG21 THR A 38 6.375 9.640 6.162 1.00 0.00 H new ATOM 0 HG22 THR A 38 7.462 8.795 5.034 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.872 7.963 6.492 1.00 0.00 H new ATOM 525 N HIS A 39 11.103 9.123 8.514 1.00 0.00 N ATOM 526 CA HIS A 39 12.296 9.755 9.066 1.00 0.00 C ATOM 527 C HIS A 39 13.557 9.028 8.611 1.00 0.00 C ATOM 528 O HIS A 39 14.577 9.655 8.325 1.00 0.00 O ATOM 529 CB HIS A 39 12.228 9.775 10.594 1.00 0.00 C ATOM 530 CG HIS A 39 13.258 10.658 11.228 1.00 0.00 C ATOM 531 ND1 HIS A 39 14.001 10.279 12.326 1.00 0.00 N ATOM 532 CD2 HIS A 39 13.669 11.908 10.911 1.00 0.00 C ATOM 533 CE1 HIS A 39 14.823 11.258 12.658 1.00 0.00 C ATOM 534 NE2 HIS A 39 14.642 12.258 11.815 1.00 0.00 N ATOM 0 H HIS A 39 10.500 8.682 9.208 1.00 0.00 H new ATOM 0 HA HIS A 39 12.337 10.780 8.698 1.00 0.00 H new ATOM 0 HB2 HIS A 39 11.237 10.109 10.901 1.00 0.00 H new ATOM 0 HB3 HIS A 39 12.352 8.759 10.968 1.00 0.00 H new ATOM 0 HD2 HIS A 39 13.301 12.517 10.099 1.00 0.00 H new ATOM 0 HE1 HIS A 39 15.524 11.243 13.479 1.00 0.00 H new ATOM 0 HE2 HIS A 39 15.143 13.146 11.832 1.00 0.00 H new ATOM 542 N ARG A 40 13.479 7.703 8.546 1.00 0.00 N ATOM 543 CA ARG A 40 14.615 6.891 8.126 1.00 0.00 C ATOM 544 C ARG A 40 14.672 6.778 6.606 1.00 0.00 C ATOM 545 O ARG A 40 15.198 5.807 6.064 1.00 0.00 O ATOM 546 CB ARG A 40 14.529 5.496 8.749 1.00 0.00 C ATOM 547 CG ARG A 40 14.847 5.471 10.235 1.00 0.00 C ATOM 548 CD ARG A 40 16.347 5.485 10.483 1.00 0.00 C ATOM 549 NE ARG A 40 16.683 6.084 11.772 1.00 0.00 N ATOM 550 CZ ARG A 40 16.645 5.423 12.923 1.00 0.00 C ATOM 551 NH1 ARG A 40 16.287 4.146 12.946 1.00 0.00 N ATOM 552 NH2 ARG A 40 16.965 6.038 14.054 1.00 0.00 N ATOM 0 H ARG A 40 12.642 7.169 8.779 1.00 0.00 H new ATOM 0 HA ARG A 40 15.526 7.381 8.470 1.00 0.00 H new ATOM 0 HB2 ARG A 40 13.525 5.100 8.594 1.00 0.00 H new ATOM 0 HB3 ARG A 40 15.218 4.832 8.228 1.00 0.00 H new ATOM 0 HG2 ARG A 40 14.389 6.332 10.721 1.00 0.00 H new ATOM 0 HG3 ARG A 40 14.411 4.580 10.687 1.00 0.00 H new ATOM 0 HD2 ARG A 40 16.730 4.465 10.446 1.00 0.00 H new ATOM 0 HD3 ARG A 40 16.841 6.040 9.686 1.00 0.00 H new ATOM 0 HE ARG A 40 16.962 7.065 11.789 1.00 0.00 H new ATOM 0 HH11 ARG A 40 16.040 3.670 12.078 1.00 0.00 H new ATOM 0 HH12 ARG A 40 16.259 3.640 13.831 1.00 0.00 H new ATOM 0 HH21 ARG A 40 17.241 7.020 14.040 1.00 0.00 H new ATOM 0 HH22 ARG A 40 16.935 5.529 14.937 1.00 0.00 H new ATOM 566 N ALA A 41 14.125 7.779 5.923 1.00 0.00 N ATOM 567 CA ALA A 41 14.115 7.794 4.466 1.00 0.00 C ATOM 568 C ALA A 41 13.466 6.532 3.909 1.00 0.00 C ATOM 569 O ALA A 41 13.939 5.959 2.927 1.00 0.00 O ATOM 570 CB ALA A 41 15.531 7.942 3.929 1.00 0.00 C ATOM 0 H ALA A 41 13.683 8.590 6.356 1.00 0.00 H new ATOM 0 HA ALA A 41 13.524 8.650 4.141 1.00 0.00 H new ATOM 0 HB1 ALA A 41 15.508 7.952 2.839 1.00 0.00 H new ATOM 0 HB2 ALA A 41 15.962 8.876 4.291 1.00 0.00 H new ATOM 0 HB3 ALA A 41 16.139 7.105 4.272 1.00 0.00 H new ATOM 576 N HIS A 42 12.379 6.102 4.542 1.00 0.00 N ATOM 577 CA HIS A 42 11.664 4.906 4.109 1.00 0.00 C ATOM 578 C HIS A 42 10.476 5.273 3.225 1.00 0.00 C ATOM 579 O HIS A 42 9.721 6.197 3.533 1.00 0.00 O ATOM 580 CB HIS A 42 11.185 4.106 5.321 1.00 0.00 C ATOM 581 CG HIS A 42 12.169 3.077 5.786 1.00 0.00 C ATOM 582 ND1 HIS A 42 11.842 2.068 6.668 1.00 0.00 N ATOM 583 CD2 HIS A 42 13.477 2.902 5.485 1.00 0.00 C ATOM 584 CE1 HIS A 42 12.908 1.319 6.890 1.00 0.00 C ATOM 585 NE2 HIS A 42 13.913 1.804 6.184 1.00 0.00 N ATOM 0 H HIS A 42 11.974 6.564 5.356 1.00 0.00 H new ATOM 0 HA HIS A 42 12.352 4.293 3.527 1.00 0.00 H new ATOM 0 HB2 HIS A 42 10.976 4.794 6.141 1.00 0.00 H new ATOM 0 HB3 HIS A 42 10.246 3.612 5.072 1.00 0.00 H new ATOM 0 HD2 HIS A 42 14.068 3.513 4.819 1.00 0.00 H new ATOM 0 HE1 HIS A 42 12.950 0.457 7.539 1.00 0.00 H new ATOM 0 HE2 HIS A 42 14.859 1.424 6.162 1.00 0.00 H new ATOM 593 N THR A 43 10.316 4.545 2.125 1.00 0.00 N ATOM 594 CA THR A 43 9.221 4.795 1.195 1.00 0.00 C ATOM 595 C THR A 43 7.957 4.061 1.625 1.00 0.00 C ATOM 596 O THR A 43 7.915 2.830 1.638 1.00 0.00 O ATOM 597 CB THR A 43 9.591 4.364 -0.237 1.00 0.00 C ATOM 598 OG1 THR A 43 10.833 4.962 -0.623 1.00 0.00 O ATOM 599 CG2 THR A 43 8.501 4.764 -1.220 1.00 0.00 C ATOM 0 H THR A 43 10.931 3.777 1.856 1.00 0.00 H new ATOM 0 HA THR A 43 9.035 5.869 1.206 1.00 0.00 H new ATOM 0 HB THR A 43 9.692 3.279 -0.253 1.00 0.00 H new ATOM 0 HG1 THR A 43 11.062 4.682 -1.534 1.00 0.00 H new ATOM 0 HG21 THR A 43 8.784 4.450 -2.225 1.00 0.00 H new ATOM 0 HG22 THR A 43 7.564 4.283 -0.940 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.373 5.846 -1.201 1.00 0.00 H new ATOM 607 N VAL A 44 6.925 4.823 1.976 1.00 0.00 N ATOM 608 CA VAL A 44 5.658 4.244 2.404 1.00 0.00 C ATOM 609 C VAL A 44 4.509 4.722 1.523 1.00 0.00 C ATOM 610 O VAL A 44 4.520 5.849 1.027 1.00 0.00 O ATOM 611 CB VAL A 44 5.346 4.598 3.871 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.018 3.991 4.296 1.00 0.00 C ATOM 613 CG2 VAL A 44 6.471 4.130 4.781 1.00 0.00 C ATOM 0 H VAL A 44 6.943 5.843 1.972 1.00 0.00 H new ATOM 0 HA VAL A 44 5.758 3.163 2.311 1.00 0.00 H new ATOM 0 HB VAL A 44 5.266 5.682 3.957 1.00 0.00 H new ATOM 0 HG11 VAL A 44 3.815 4.252 5.335 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.221 4.379 3.662 1.00 0.00 H new ATOM 0 HG13 VAL A 44 4.065 2.907 4.197 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.235 4.388 5.813 1.00 0.00 H new ATOM 0 HG22 VAL A 44 6.584 3.049 4.694 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.401 4.617 4.489 1.00 0.00 H new ATOM 623 N VAL A 45 3.518 3.858 1.332 1.00 0.00 N ATOM 624 CA VAL A 45 2.360 4.192 0.511 1.00 0.00 C ATOM 625 C VAL A 45 1.102 3.506 1.031 1.00 0.00 C ATOM 626 O VAL A 45 1.153 2.435 1.637 1.00 0.00 O ATOM 627 CB VAL A 45 2.580 3.791 -0.960 1.00 0.00 C ATOM 628 CG1 VAL A 45 3.814 4.479 -1.522 1.00 0.00 C ATOM 629 CG2 VAL A 45 2.697 2.279 -1.088 1.00 0.00 C ATOM 0 H VAL A 45 3.493 2.921 1.735 1.00 0.00 H new ATOM 0 HA VAL A 45 2.232 5.273 0.569 1.00 0.00 H new ATOM 0 HB VAL A 45 1.717 4.116 -1.540 1.00 0.00 H new ATOM 0 HG11 VAL A 45 3.953 4.184 -2.562 1.00 0.00 H new ATOM 0 HG12 VAL A 45 3.685 5.560 -1.466 1.00 0.00 H new ATOM 0 HG13 VAL A 45 4.689 4.187 -0.942 1.00 0.00 H new ATOM 0 HG21 VAL A 45 2.852 2.013 -2.134 1.00 0.00 H new ATOM 0 HG22 VAL A 45 3.542 1.928 -0.495 1.00 0.00 H new ATOM 0 HG23 VAL A 45 1.781 1.811 -0.727 1.00 0.00 H new ATOM 639 N PRO A 46 -0.058 4.134 0.788 1.00 0.00 N ATOM 640 CA PRO A 46 -1.353 3.602 1.223 1.00 0.00 C ATOM 641 C PRO A 46 -1.756 2.352 0.447 1.00 0.00 C ATOM 642 O PRO A 46 -1.298 2.131 -0.675 1.00 0.00 O ATOM 643 CB PRO A 46 -2.324 4.749 0.931 1.00 0.00 C ATOM 644 CG PRO A 46 -1.676 5.524 -0.163 1.00 0.00 C ATOM 645 CD PRO A 46 -0.195 5.413 0.071 1.00 0.00 C ATOM 0 HA PRO A 46 -1.337 3.295 2.269 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -3.300 4.373 0.625 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -2.483 5.368 1.814 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -1.948 5.123 -1.139 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -1.997 6.566 -0.146 1.00 0.00 H new ATOM 0 HD2 PRO A 46 0.361 5.410 -0.867 1.00 0.00 H new ATOM 0 HD3 PRO A 46 0.182 6.248 0.662 1.00 0.00 H new ATOM 653 N LEU A 47 -2.614 1.538 1.051 1.00 0.00 N ATOM 654 CA LEU A 47 -3.079 0.310 0.416 1.00 0.00 C ATOM 655 C LEU A 47 -4.421 0.528 -0.275 1.00 0.00 C ATOM 656 O LEU A 47 -4.527 0.416 -1.496 1.00 0.00 O ATOM 657 CB LEU A 47 -3.203 -0.808 1.453 1.00 0.00 C ATOM 658 CG LEU A 47 -1.913 -1.558 1.789 1.00 0.00 C ATOM 659 CD1 LEU A 47 -0.944 -0.647 2.527 1.00 0.00 C ATOM 660 CD2 LEU A 47 -2.217 -2.798 2.616 1.00 0.00 C ATOM 0 H LEU A 47 -3.002 1.706 1.979 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.346 0.020 -0.337 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -3.601 -0.380 2.373 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.936 -1.530 1.094 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.445 -1.874 0.857 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -0.032 -1.197 2.758 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.701 0.211 1.900 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.403 -0.301 3.453 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -1.288 -3.319 2.846 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -2.708 -2.505 3.544 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -2.874 -3.460 2.052 1.00 0.00 H new ATOM 672 N SER A 48 -5.443 0.843 0.514 1.00 0.00 N ATOM 673 CA SER A 48 -6.779 1.076 -0.021 1.00 0.00 C ATOM 674 C SER A 48 -6.942 2.528 -0.462 1.00 0.00 C ATOM 675 O SER A 48 -8.055 3.049 -0.523 1.00 0.00 O ATOM 676 CB SER A 48 -7.840 0.727 1.025 1.00 0.00 C ATOM 677 OG SER A 48 -9.066 0.375 0.410 1.00 0.00 O ATOM 0 H SER A 48 -5.371 0.943 1.527 1.00 0.00 H new ATOM 0 HA SER A 48 -6.912 0.433 -0.891 1.00 0.00 H new ATOM 0 HB2 SER A 48 -7.489 -0.100 1.642 1.00 0.00 H new ATOM 0 HB3 SER A 48 -7.994 1.577 1.689 1.00 0.00 H new ATOM 0 HG SER A 48 -9.324 1.073 -0.228 1.00 0.00 H new ATOM 683 N GLY A 49 -5.822 3.175 -0.770 1.00 0.00 N ATOM 684 CA GLY A 49 -5.861 4.560 -1.201 1.00 0.00 C ATOM 685 C GLY A 49 -6.233 5.507 -0.078 1.00 0.00 C ATOM 686 O GLY A 49 -7.004 5.167 0.820 1.00 0.00 O ATOM 0 H GLY A 49 -4.889 2.765 -0.729 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -4.886 4.840 -1.601 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -6.580 4.664 -2.013 1.00 0.00 H new ATOM 690 N PRO A 50 -5.676 6.727 -0.118 1.00 0.00 N ATOM 691 CA PRO A 50 -5.939 7.751 0.898 1.00 0.00 C ATOM 692 C PRO A 50 -7.363 8.291 0.822 1.00 0.00 C ATOM 693 O PRO A 50 -7.882 8.550 -0.264 1.00 0.00 O ATOM 694 CB PRO A 50 -4.931 8.852 0.561 1.00 0.00 C ATOM 695 CG PRO A 50 -4.651 8.678 -0.892 1.00 0.00 C ATOM 696 CD PRO A 50 -4.748 7.201 -1.158 1.00 0.00 C ATOM 0 HA PRO A 50 -5.838 7.357 1.909 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -5.340 9.841 0.770 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -4.022 8.752 1.154 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -5.369 9.232 -1.497 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -3.661 9.056 -1.147 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -5.128 6.997 -2.159 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -3.776 6.714 -1.081 1.00 0.00 H new ATOM 704 N SER A 51 -7.990 8.459 1.982 1.00 0.00 N ATOM 705 CA SER A 51 -9.355 8.966 2.046 1.00 0.00 C ATOM 706 C SER A 51 -9.366 10.462 2.344 1.00 0.00 C ATOM 707 O SER A 51 -9.855 11.261 1.545 1.00 0.00 O ATOM 708 CB SER A 51 -10.150 8.216 3.117 1.00 0.00 C ATOM 709 OG SER A 51 -10.066 6.814 2.927 1.00 0.00 O ATOM 0 H SER A 51 -7.574 8.251 2.890 1.00 0.00 H new ATOM 0 HA SER A 51 -9.822 8.803 1.075 1.00 0.00 H new ATOM 0 HB2 SER A 51 -9.770 8.476 4.105 1.00 0.00 H new ATOM 0 HB3 SER A 51 -11.194 8.529 3.085 1.00 0.00 H new ATOM 0 HG SER A 51 -10.581 6.358 3.625 1.00 0.00 H new ATOM 715 N SER A 52 -8.824 10.834 3.499 1.00 0.00 N ATOM 716 CA SER A 52 -8.774 12.233 3.905 1.00 0.00 C ATOM 717 C SER A 52 -7.512 12.907 3.377 1.00 0.00 C ATOM 718 O SER A 52 -7.557 14.030 2.876 1.00 0.00 O ATOM 719 CB SER A 52 -8.827 12.346 5.430 1.00 0.00 C ATOM 720 OG SER A 52 -7.895 11.470 6.039 1.00 0.00 O ATOM 0 H SER A 52 -8.413 10.185 4.170 1.00 0.00 H new ATOM 0 HA SER A 52 -9.640 12.740 3.480 1.00 0.00 H new ATOM 0 HB2 SER A 52 -8.615 13.372 5.729 1.00 0.00 H new ATOM 0 HB3 SER A 52 -9.833 12.113 5.780 1.00 0.00 H new ATOM 0 HG SER A 52 -7.947 11.563 7.013 1.00 0.00 H new ATOM 726 N GLY A 53 -6.384 12.213 3.494 1.00 0.00 N ATOM 727 CA GLY A 53 -5.124 12.759 3.026 1.00 0.00 C ATOM 728 C GLY A 53 -4.778 12.297 1.624 1.00 0.00 C ATOM 729 O GLY A 53 -3.900 11.449 1.472 1.00 0.00 O ATOM 0 H GLY A 53 -6.321 11.282 3.905 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -5.174 13.848 3.045 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -4.328 12.465 3.709 1.00 0.00 H new TER 733 GLY A 53 HETATM 734 ZN ZN A 201 2.881 0.544 13.741 1.00 0.00 ZN HETATM 735 ZN ZN A 401 10.112 1.016 6.838 1.00 0.00 ZN