USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 301 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 29 HIS HE2 : A 29 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 11 HIS : no HD1:sc= -4.07 K(o=-9.9,f=-11!) USER MOD Set 1.2: A 23 HIS : no HD1:sc= -5.86! C(o=-9.9!,f=-17!) 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 25:sc= 0.142 USER MOD Single : A 6 SER OG : rot 180:sc= 0.0018 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot -42:sc= 0.00187 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= -1.02 K(o=-1,f=-3.1!) USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.0793 USER MOD Single : A 37 ASN : amide:sc= -1.73 K(o=-1.7,f=-4.6!) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 18.797 -14.485 -17.932 1.00 0.00 N ATOM 2 CA GLY A 1 17.969 -14.262 -16.761 1.00 0.00 C ATOM 3 C GLY A 1 16.546 -14.749 -16.956 1.00 0.00 C ATOM 4 O GLY A 1 15.775 -14.148 -17.704 1.00 0.00 O ATOM 0 H1 GLY A 1 19.759 -14.135 -17.749 1.00 0.00 H new ATOM 0 H2 GLY A 1 18.833 -15.503 -18.143 1.00 0.00 H new ATOM 0 H3 GLY A 1 18.393 -13.977 -18.745 1.00 0.00 H new ATOM 0 HA2 GLY A 1 18.410 -14.772 -15.905 1.00 0.00 H new ATOM 0 HA3 GLY A 1 17.957 -13.198 -16.526 1.00 0.00 H new ATOM 8 N SER A 2 16.198 -15.840 -16.282 1.00 0.00 N ATOM 9 CA SER A 2 14.860 -16.410 -16.389 1.00 0.00 C ATOM 10 C SER A 2 13.978 -15.947 -15.233 1.00 0.00 C ATOM 11 O SER A 2 14.421 -15.886 -14.086 1.00 0.00 O ATOM 12 CB SER A 2 14.934 -17.938 -16.408 1.00 0.00 C ATOM 13 OG SER A 2 13.644 -18.509 -16.539 1.00 0.00 O ATOM 0 H SER A 2 16.824 -16.347 -15.656 1.00 0.00 H new ATOM 0 HA SER A 2 14.418 -16.063 -17.323 1.00 0.00 H new ATOM 0 HB2 SER A 2 15.565 -18.264 -17.234 1.00 0.00 H new ATOM 0 HB3 SER A 2 15.401 -18.294 -15.490 1.00 0.00 H new ATOM 0 HG SER A 2 13.718 -19.486 -16.550 1.00 0.00 H new ATOM 19 N SER A 3 12.728 -15.621 -15.545 1.00 0.00 N ATOM 20 CA SER A 3 11.784 -15.159 -14.535 1.00 0.00 C ATOM 21 C SER A 3 10.405 -15.773 -14.758 1.00 0.00 C ATOM 22 O SER A 3 9.859 -15.715 -15.859 1.00 0.00 O ATOM 23 CB SER A 3 11.685 -13.632 -14.559 1.00 0.00 C ATOM 24 OG SER A 3 11.277 -13.128 -13.299 1.00 0.00 O ATOM 0 H SER A 3 12.346 -15.668 -16.489 1.00 0.00 H new ATOM 0 HA SER A 3 12.150 -15.477 -13.559 1.00 0.00 H new ATOM 0 HB2 SER A 3 12.651 -13.206 -14.829 1.00 0.00 H new ATOM 0 HB3 SER A 3 10.975 -13.322 -15.326 1.00 0.00 H new ATOM 0 HG SER A 3 11.223 -12.150 -13.340 1.00 0.00 H new ATOM 30 N GLY A 4 9.848 -16.362 -13.704 1.00 0.00 N ATOM 31 CA GLY A 4 8.539 -16.978 -13.805 1.00 0.00 C ATOM 32 C GLY A 4 8.054 -17.529 -12.478 1.00 0.00 C ATOM 33 O GLY A 4 8.566 -18.538 -11.993 1.00 0.00 O ATOM 0 H GLY A 4 10.280 -16.423 -12.782 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.823 -16.244 -14.174 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.576 -17.784 -14.538 1.00 0.00 H new ATOM 37 N SER A 5 7.064 -16.865 -11.889 1.00 0.00 N ATOM 38 CA SER A 5 6.514 -17.291 -10.608 1.00 0.00 C ATOM 39 C SER A 5 4.992 -17.181 -10.607 1.00 0.00 C ATOM 40 O SER A 5 4.433 -16.160 -11.007 1.00 0.00 O ATOM 41 CB SER A 5 7.099 -16.449 -9.473 1.00 0.00 C ATOM 42 OG SER A 5 6.589 -15.127 -9.503 1.00 0.00 O ATOM 0 H SER A 5 6.627 -16.030 -12.279 1.00 0.00 H new ATOM 0 HA SER A 5 6.785 -18.335 -10.453 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.863 -16.911 -8.514 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.186 -16.425 -9.557 1.00 0.00 H new ATOM 0 HG SER A 5 5.717 -15.123 -9.950 1.00 0.00 H new ATOM 48 N SER A 6 4.329 -18.239 -10.153 1.00 0.00 N ATOM 49 CA SER A 6 2.872 -18.264 -10.103 1.00 0.00 C ATOM 50 C SER A 6 2.376 -18.167 -8.663 1.00 0.00 C ATOM 51 O SER A 6 3.167 -18.174 -7.721 1.00 0.00 O ATOM 52 CB SER A 6 2.339 -19.543 -10.752 1.00 0.00 C ATOM 53 OG SER A 6 0.976 -19.403 -11.113 1.00 0.00 O ATOM 0 H SER A 6 4.777 -19.090 -9.814 1.00 0.00 H new ATOM 0 HA SER A 6 2.500 -17.402 -10.657 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.930 -19.779 -11.637 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.451 -20.379 -10.061 1.00 0.00 H new ATOM 0 HG SER A 6 0.660 -20.233 -11.527 1.00 0.00 H new ATOM 59 N GLY A 7 1.059 -18.075 -8.502 1.00 0.00 N ATOM 60 CA GLY A 7 0.480 -17.978 -7.175 1.00 0.00 C ATOM 61 C GLY A 7 -0.633 -16.950 -7.103 1.00 0.00 C ATOM 62 O GLY A 7 -1.719 -17.165 -7.639 1.00 0.00 O ATOM 0 H GLY A 7 0.384 -18.066 -9.266 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.091 -18.952 -6.879 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.260 -17.716 -6.460 1.00 0.00 H new ATOM 66 N GLU A 8 -0.362 -15.833 -6.436 1.00 0.00 N ATOM 67 CA GLU A 8 -1.350 -14.770 -6.294 1.00 0.00 C ATOM 68 C GLU A 8 -0.677 -13.401 -6.261 1.00 0.00 C ATOM 69 O GLU A 8 -0.044 -13.031 -5.272 1.00 0.00 O ATOM 70 CB GLU A 8 -2.174 -14.976 -5.021 1.00 0.00 C ATOM 71 CG GLU A 8 -3.330 -15.947 -5.194 1.00 0.00 C ATOM 72 CD GLU A 8 -4.339 -15.474 -6.222 1.00 0.00 C ATOM 73 OE1 GLU A 8 -4.073 -15.632 -7.432 1.00 0.00 O ATOM 74 OE2 GLU A 8 -5.396 -14.946 -5.816 1.00 0.00 O ATOM 0 H GLU A 8 0.533 -15.641 -5.986 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.013 -14.808 -7.158 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.519 -15.341 -4.230 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.565 -14.013 -4.692 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.941 -16.920 -5.493 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.831 -16.085 -4.236 1.00 0.00 H new ATOM 81 N LYS A 9 -0.817 -12.653 -7.350 1.00 0.00 N ATOM 82 CA LYS A 9 -0.224 -11.325 -7.448 1.00 0.00 C ATOM 83 C LYS A 9 -0.581 -10.478 -6.230 1.00 0.00 C ATOM 84 O LYS A 9 -1.631 -10.669 -5.615 1.00 0.00 O ATOM 85 CB LYS A 9 -0.697 -10.625 -8.724 1.00 0.00 C ATOM 86 CG LYS A 9 -0.384 -11.400 -9.993 1.00 0.00 C ATOM 87 CD LYS A 9 -0.313 -10.482 -11.202 1.00 0.00 C ATOM 88 CE LYS A 9 1.094 -9.941 -11.409 1.00 0.00 C ATOM 89 NZ LYS A 9 1.119 -8.821 -12.390 1.00 0.00 N ATOM 0 H LYS A 9 -1.337 -12.944 -8.178 1.00 0.00 H new ATOM 0 HA LYS A 9 0.859 -11.441 -7.484 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.773 -10.464 -8.663 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.230 -9.642 -8.784 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.565 -11.924 -9.876 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.149 -12.159 -10.155 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.630 -11.026 -12.092 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.008 -9.652 -11.071 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.495 -9.597 -10.455 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.744 -10.744 -11.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.095 -8.480 -12.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.760 -9.155 -13.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.519 -8.044 -12.046 1.00 0.00 H new ATOM 103 N LEU A 10 0.298 -9.543 -5.887 1.00 0.00 N ATOM 104 CA LEU A 10 0.075 -8.666 -4.743 1.00 0.00 C ATOM 105 C LEU A 10 0.120 -7.200 -5.164 1.00 0.00 C ATOM 106 O LEU A 10 0.980 -6.794 -5.946 1.00 0.00 O ATOM 107 CB LEU A 10 1.122 -8.930 -3.660 1.00 0.00 C ATOM 108 CG LEU A 10 2.538 -9.231 -4.155 1.00 0.00 C ATOM 109 CD1 LEU A 10 3.567 -8.792 -3.125 1.00 0.00 C ATOM 110 CD2 LEU A 10 2.690 -10.712 -4.467 1.00 0.00 C ATOM 0 H LEU A 10 1.172 -9.373 -6.385 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.915 -8.879 -4.341 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.165 -8.060 -3.004 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.784 -9.770 -3.053 1.00 0.00 H new ATOM 0 HG LEU A 10 2.710 -8.668 -5.072 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.568 -9.014 -3.494 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.473 -7.720 -2.951 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.398 -9.327 -2.191 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.703 -10.908 -4.818 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.499 -11.295 -3.566 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.977 -10.996 -5.241 1.00 0.00 H new ATOM 122 N HIS A 11 -0.810 -6.409 -4.637 1.00 0.00 N ATOM 123 CA HIS A 11 -0.874 -4.987 -4.956 1.00 0.00 C ATOM 124 C HIS A 11 -0.069 -4.169 -3.951 1.00 0.00 C ATOM 125 O HIS A 11 -0.449 -4.052 -2.786 1.00 0.00 O ATOM 126 CB HIS A 11 -2.327 -4.512 -4.972 1.00 0.00 C ATOM 127 CG HIS A 11 -2.980 -4.627 -6.315 1.00 0.00 C ATOM 128 ND1 HIS A 11 -3.041 -3.584 -7.214 1.00 0.00 N ATOM 129 CD2 HIS A 11 -3.601 -5.672 -6.910 1.00 0.00 C ATOM 130 CE1 HIS A 11 -3.673 -3.982 -8.304 1.00 0.00 C ATOM 131 NE2 HIS A 11 -4.023 -5.245 -8.145 1.00 0.00 N ATOM 0 H HIS A 11 -1.529 -6.729 -3.988 1.00 0.00 H new ATOM 0 HA HIS A 11 -0.441 -4.841 -5.946 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.899 -5.093 -4.248 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -2.364 -3.472 -4.647 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.739 -6.658 -6.491 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -3.870 -3.377 -9.177 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -4.525 -5.812 -8.828 1.00 0.00 H new ATOM 139 N GLU A 12 1.044 -3.605 -4.410 1.00 0.00 N ATOM 140 CA GLU A 12 1.902 -2.799 -3.549 1.00 0.00 C ATOM 141 C GLU A 12 1.569 -1.316 -3.684 1.00 0.00 C ATOM 142 O GLU A 12 0.944 -0.895 -4.658 1.00 0.00 O ATOM 143 CB GLU A 12 3.374 -3.036 -3.893 1.00 0.00 C ATOM 144 CG GLU A 12 3.841 -2.277 -5.123 1.00 0.00 C ATOM 145 CD GLU A 12 5.119 -2.845 -5.710 1.00 0.00 C ATOM 146 OE1 GLU A 12 6.187 -2.666 -5.089 1.00 0.00 O ATOM 147 OE2 GLU A 12 5.050 -3.469 -6.790 1.00 0.00 O ATOM 0 H GLU A 12 1.372 -3.691 -5.372 1.00 0.00 H new ATOM 0 HA GLU A 12 1.724 -3.101 -2.517 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.989 -2.745 -3.041 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.534 -4.102 -4.052 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.056 -2.301 -5.879 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.000 -1.231 -4.861 1.00 0.00 H new ATOM 154 N CYS A 13 1.990 -0.529 -2.700 1.00 0.00 N ATOM 155 CA CYS A 13 1.737 0.906 -2.706 1.00 0.00 C ATOM 156 C CYS A 13 2.659 1.617 -3.693 1.00 0.00 C ATOM 157 O CYS A 13 3.631 1.038 -4.177 1.00 0.00 O ATOM 158 CB CYS A 13 1.930 1.486 -1.303 1.00 0.00 C ATOM 159 SG CYS A 13 1.240 3.158 -1.088 1.00 0.00 S ATOM 0 H CYS A 13 2.509 -0.862 -1.887 1.00 0.00 H new ATOM 0 HA CYS A 13 0.705 1.066 -3.019 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.466 0.817 -0.578 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.996 1.512 -1.076 1.00 0.00 H new ATOM 164 N SER A 14 2.346 2.875 -3.986 1.00 0.00 N ATOM 165 CA SER A 14 3.144 3.664 -4.917 1.00 0.00 C ATOM 166 C SER A 14 3.909 4.761 -4.183 1.00 0.00 C ATOM 167 O SER A 14 4.764 5.429 -4.762 1.00 0.00 O ATOM 168 CB SER A 14 2.247 4.284 -5.991 1.00 0.00 C ATOM 169 OG SER A 14 2.987 4.582 -7.163 1.00 0.00 O ATOM 0 H SER A 14 1.546 3.370 -3.592 1.00 0.00 H new ATOM 0 HA SER A 14 3.864 2.999 -5.393 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.436 3.597 -6.234 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.788 5.194 -5.605 1.00 0.00 H new ATOM 0 HG SER A 14 3.851 4.972 -6.914 1.00 0.00 H new ATOM 175 N GLU A 15 3.594 4.939 -2.904 1.00 0.00 N ATOM 176 CA GLU A 15 4.252 5.955 -2.090 1.00 0.00 C ATOM 177 C GLU A 15 5.362 5.339 -1.243 1.00 0.00 C ATOM 178 O GLU A 15 6.481 5.852 -1.197 1.00 0.00 O ATOM 179 CB GLU A 15 3.234 6.653 -1.186 1.00 0.00 C ATOM 180 CG GLU A 15 2.236 7.512 -1.944 1.00 0.00 C ATOM 181 CD GLU A 15 1.753 8.699 -1.133 1.00 0.00 C ATOM 182 OE1 GLU A 15 2.501 9.150 -0.240 1.00 0.00 O ATOM 183 OE2 GLU A 15 0.627 9.175 -1.389 1.00 0.00 O ATOM 0 H GLU A 15 2.888 4.394 -2.409 1.00 0.00 H new ATOM 0 HA GLU A 15 4.696 6.690 -2.761 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.692 5.900 -0.614 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.766 7.277 -0.468 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.696 7.869 -2.865 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.380 6.901 -2.231 1.00 0.00 H new ATOM 190 N CYS A 16 5.045 4.236 -0.573 1.00 0.00 N ATOM 191 CA CYS A 16 6.013 3.550 0.273 1.00 0.00 C ATOM 192 C CYS A 16 6.426 2.217 -0.344 1.00 0.00 C ATOM 193 O CYS A 16 7.377 1.579 0.110 1.00 0.00 O ATOM 194 CB CYS A 16 5.429 3.319 1.669 1.00 0.00 C ATOM 195 SG CYS A 16 3.828 2.449 1.670 1.00 0.00 S ATOM 0 H CYS A 16 4.124 3.798 -0.600 1.00 0.00 H new ATOM 0 HA CYS A 16 6.897 4.182 0.356 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.143 2.745 2.259 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.307 4.282 2.164 1.00 0.00 H new ATOM 200 N ARG A 17 5.705 1.802 -1.380 1.00 0.00 N ATOM 201 CA ARG A 17 5.996 0.545 -2.059 1.00 0.00 C ATOM 202 C ARG A 17 5.791 -0.640 -1.120 1.00 0.00 C ATOM 203 O ARG A 17 6.581 -1.584 -1.112 1.00 0.00 O ATOM 204 CB ARG A 17 7.431 0.547 -2.589 1.00 0.00 C ATOM 205 CG ARG A 17 7.724 1.689 -3.548 1.00 0.00 C ATOM 206 CD ARG A 17 6.922 1.557 -4.833 1.00 0.00 C ATOM 207 NE ARG A 17 7.589 2.199 -5.963 1.00 0.00 N ATOM 208 CZ ARG A 17 6.993 2.449 -7.123 1.00 0.00 C ATOM 209 NH1 ARG A 17 5.723 2.113 -7.306 1.00 0.00 N ATOM 210 NH2 ARG A 17 7.666 3.036 -8.104 1.00 0.00 N ATOM 0 H ARG A 17 4.915 2.318 -1.768 1.00 0.00 H new ATOM 0 HA ARG A 17 5.307 0.446 -2.897 1.00 0.00 H new ATOM 0 HB2 ARG A 17 8.120 0.605 -1.747 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.624 -0.399 -3.094 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.489 2.639 -3.067 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.788 1.705 -3.782 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.766 0.502 -5.056 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.937 2.002 -4.693 1.00 0.00 H new ATOM 0 HE ARG A 17 8.566 2.470 -5.855 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.202 1.661 -6.555 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.268 2.306 -8.198 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.643 3.296 -7.968 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.207 3.227 -8.994 1.00 0.00 H new ATOM 224 N LYS A 18 4.725 -0.584 -0.329 1.00 0.00 N ATOM 225 CA LYS A 18 4.414 -1.652 0.614 1.00 0.00 C ATOM 226 C LYS A 18 3.374 -2.605 0.034 1.00 0.00 C ATOM 227 O LYS A 18 2.455 -2.185 -0.670 1.00 0.00 O ATOM 228 CB LYS A 18 3.903 -1.064 1.932 1.00 0.00 C ATOM 229 CG LYS A 18 4.999 -0.822 2.955 1.00 0.00 C ATOM 230 CD LYS A 18 4.456 -0.148 4.204 1.00 0.00 C ATOM 231 CE LYS A 18 4.005 -1.170 5.237 1.00 0.00 C ATOM 232 NZ LYS A 18 3.131 -0.559 6.277 1.00 0.00 N ATOM 0 H LYS A 18 4.061 0.190 -0.322 1.00 0.00 H new ATOM 0 HA LYS A 18 5.329 -2.213 0.803 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.394 -0.122 1.727 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.162 -1.740 2.359 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.462 -1.771 3.225 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.779 -0.200 2.515 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.224 0.493 4.636 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.618 0.495 3.937 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.467 -1.977 4.739 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.879 -1.615 5.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.845 -1.288 6.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.652 0.194 6.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.285 -0.156 5.826 1.00 0.00 H new ATOM 246 N THR A 19 3.525 -3.891 0.333 1.00 0.00 N ATOM 247 CA THR A 19 2.599 -4.904 -0.158 1.00 0.00 C ATOM 248 C THR A 19 1.407 -5.060 0.778 1.00 0.00 C ATOM 249 O THR A 19 1.494 -4.754 1.968 1.00 0.00 O ATOM 250 CB THR A 19 3.294 -6.269 -0.319 1.00 0.00 C ATOM 251 OG1 THR A 19 3.582 -6.827 0.968 1.00 0.00 O ATOM 252 CG2 THR A 19 4.581 -6.131 -1.118 1.00 0.00 C ATOM 0 H THR A 19 4.280 -4.256 0.913 1.00 0.00 H new ATOM 0 HA THR A 19 2.249 -4.566 -1.133 1.00 0.00 H new ATOM 0 HB THR A 19 2.620 -6.933 -0.860 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.022 -7.695 0.857 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.054 -7.108 -1.218 1.00 0.00 H new ATOM 0 HG22 THR A 19 4.354 -5.734 -2.108 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.259 -5.451 -0.601 1.00 0.00 H new ATOM 260 N PHE A 20 0.292 -5.539 0.235 1.00 0.00 N ATOM 261 CA PHE A 20 -0.919 -5.736 1.023 1.00 0.00 C ATOM 262 C PHE A 20 -1.625 -7.027 0.621 1.00 0.00 C ATOM 263 O PHE A 20 -1.791 -7.314 -0.564 1.00 0.00 O ATOM 264 CB PHE A 20 -1.866 -4.547 0.847 1.00 0.00 C ATOM 265 CG PHE A 20 -1.291 -3.246 1.329 1.00 0.00 C ATOM 266 CD1 PHE A 20 -0.366 -2.556 0.561 1.00 0.00 C ATOM 267 CD2 PHE A 20 -1.675 -2.713 2.549 1.00 0.00 C ATOM 268 CE1 PHE A 20 0.165 -1.358 1.001 1.00 0.00 C ATOM 269 CE2 PHE A 20 -1.147 -1.516 2.994 1.00 0.00 C ATOM 270 CZ PHE A 20 -0.226 -0.838 2.220 1.00 0.00 C ATOM 0 H PHE A 20 0.202 -5.798 -0.748 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.632 -5.811 2.072 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -2.125 -4.452 -0.208 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -2.792 -4.748 1.386 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.057 -2.959 -0.392 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.395 -3.239 3.159 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.884 -0.829 0.393 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.455 -1.111 3.947 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.188 0.097 2.567 1.00 0.00 H new ATOM 280 N SER A 21 -2.039 -7.803 1.618 1.00 0.00 N ATOM 281 CA SER A 21 -2.723 -9.067 1.370 1.00 0.00 C ATOM 282 C SER A 21 -3.757 -8.915 0.258 1.00 0.00 C ATOM 283 O SER A 21 -3.859 -9.762 -0.630 1.00 0.00 O ATOM 284 CB SER A 21 -3.402 -9.563 2.648 1.00 0.00 C ATOM 285 OG SER A 21 -2.457 -10.132 3.539 1.00 0.00 O ATOM 0 H SER A 21 -1.913 -7.579 2.605 1.00 0.00 H new ATOM 0 HA SER A 21 -1.979 -9.799 1.055 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.914 -8.734 3.137 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.161 -10.303 2.396 1.00 0.00 H new ATOM 0 HG SER A 21 -2.915 -10.440 4.349 1.00 0.00 H new ATOM 291 N PHE A 22 -4.522 -7.830 0.314 1.00 0.00 N ATOM 292 CA PHE A 22 -5.549 -7.566 -0.687 1.00 0.00 C ATOM 293 C PHE A 22 -5.510 -6.108 -1.135 1.00 0.00 C ATOM 294 O PHE A 22 -5.127 -5.222 -0.371 1.00 0.00 O ATOM 295 CB PHE A 22 -6.933 -7.903 -0.129 1.00 0.00 C ATOM 296 CG PHE A 22 -6.986 -9.223 0.587 1.00 0.00 C ATOM 297 CD1 PHE A 22 -6.990 -10.412 -0.124 1.00 0.00 C ATOM 298 CD2 PHE A 22 -7.032 -9.274 1.971 1.00 0.00 C ATOM 299 CE1 PHE A 22 -7.039 -11.627 0.532 1.00 0.00 C ATOM 300 CE2 PHE A 22 -7.082 -10.487 2.632 1.00 0.00 C ATOM 301 CZ PHE A 22 -7.084 -11.665 1.912 1.00 0.00 C ATOM 0 H PHE A 22 -4.450 -7.119 1.042 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.349 -8.199 -1.552 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.241 -7.114 0.557 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.653 -7.913 -0.947 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.954 -10.389 -1.203 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.029 -8.356 2.540 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.042 -12.547 -0.034 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.119 -10.513 3.711 1.00 0.00 H new ATOM 0 HZ PHE A 22 -7.121 -12.614 2.427 1.00 0.00 H new ATOM 311 N HIS A 23 -5.909 -5.867 -2.380 1.00 0.00 N ATOM 312 CA HIS A 23 -5.920 -4.517 -2.931 1.00 0.00 C ATOM 313 C HIS A 23 -6.774 -3.587 -2.074 1.00 0.00 C ATOM 314 O HIS A 23 -6.328 -2.512 -1.674 1.00 0.00 O ATOM 315 CB HIS A 23 -6.447 -4.534 -4.366 1.00 0.00 C ATOM 316 CG HIS A 23 -6.186 -3.263 -5.116 1.00 0.00 C ATOM 317 ND1 HIS A 23 -5.630 -3.234 -6.377 1.00 0.00 N ATOM 318 CD2 HIS A 23 -6.409 -1.973 -4.775 1.00 0.00 C ATOM 319 CE1 HIS A 23 -5.520 -1.981 -6.779 1.00 0.00 C ATOM 320 NE2 HIS A 23 -5.987 -1.195 -5.825 1.00 0.00 N ATOM 0 H HIS A 23 -6.229 -6.589 -3.026 1.00 0.00 H new ATOM 0 HA HIS A 23 -4.896 -4.143 -2.932 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -5.988 -5.364 -4.903 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -7.521 -4.721 -4.348 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.839 -1.621 -3.849 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.117 -1.654 -7.726 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -6.027 -0.176 -5.862 1.00 0.00 H new ATOM 328 N SER A 24 -8.004 -4.008 -1.797 1.00 0.00 N ATOM 329 CA SER A 24 -8.921 -3.211 -0.992 1.00 0.00 C ATOM 330 C SER A 24 -8.169 -2.447 0.093 1.00 0.00 C ATOM 331 O SER A 24 -8.379 -1.249 0.282 1.00 0.00 O ATOM 332 CB SER A 24 -9.985 -4.108 -0.354 1.00 0.00 C ATOM 333 OG SER A 24 -10.735 -3.398 0.616 1.00 0.00 O ATOM 0 H SER A 24 -8.388 -4.897 -2.118 1.00 0.00 H new ATOM 0 HA SER A 24 -9.408 -2.490 -1.649 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.653 -4.491 -1.126 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.507 -4.970 0.111 1.00 0.00 H new ATOM 0 HG SER A 24 -11.409 -3.992 1.008 1.00 0.00 H new ATOM 339 N GLN A 25 -7.291 -3.149 0.802 1.00 0.00 N ATOM 340 CA GLN A 25 -6.507 -2.537 1.868 1.00 0.00 C ATOM 341 C GLN A 25 -5.643 -1.403 1.327 1.00 0.00 C ATOM 342 O GLN A 25 -5.745 -0.261 1.777 1.00 0.00 O ATOM 343 CB GLN A 25 -5.625 -3.586 2.548 1.00 0.00 C ATOM 344 CG GLN A 25 -6.317 -4.317 3.687 1.00 0.00 C ATOM 345 CD GLN A 25 -6.143 -3.618 5.021 1.00 0.00 C ATOM 346 OE1 GLN A 25 -5.172 -3.858 5.739 1.00 0.00 O ATOM 347 NE2 GLN A 25 -7.086 -2.746 5.360 1.00 0.00 N ATOM 0 H GLN A 25 -7.105 -4.141 0.658 1.00 0.00 H new ATOM 0 HA GLN A 25 -7.199 -2.123 2.601 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.301 -4.314 1.804 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.727 -3.101 2.931 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -7.380 -4.406 3.464 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -5.920 -5.330 3.758 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -7.874 -2.578 4.734 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -7.022 -2.245 6.246 1.00 0.00 H new ATOM 356 N LEU A 26 -4.793 -1.724 0.358 1.00 0.00 N ATOM 357 CA LEU A 26 -3.910 -0.732 -0.246 1.00 0.00 C ATOM 358 C LEU A 26 -4.601 0.624 -0.342 1.00 0.00 C ATOM 359 O LEU A 26 -4.187 1.591 0.298 1.00 0.00 O ATOM 360 CB LEU A 26 -3.468 -1.193 -1.636 1.00 0.00 C ATOM 361 CG LEU A 26 -2.869 -0.115 -2.541 1.00 0.00 C ATOM 362 CD1 LEU A 26 -1.710 0.582 -1.846 1.00 0.00 C ATOM 363 CD2 LEU A 26 -2.416 -0.720 -3.862 1.00 0.00 C ATOM 0 H LEU A 26 -4.696 -2.664 -0.027 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.032 -0.627 0.391 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.733 -1.989 -1.516 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.329 -1.628 -2.144 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.639 0.627 -2.749 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.297 1.345 -2.505 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.065 1.049 -0.927 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.937 -0.148 -1.607 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.992 0.061 -4.494 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.661 -1.483 -3.673 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.270 -1.172 -4.367 1.00 0.00 H new ATOM 375 N VAL A 27 -5.657 0.689 -1.147 1.00 0.00 N ATOM 376 CA VAL A 27 -6.408 1.925 -1.325 1.00 0.00 C ATOM 377 C VAL A 27 -6.588 2.655 0.001 1.00 0.00 C ATOM 378 O VAL A 27 -6.380 3.866 0.088 1.00 0.00 O ATOM 379 CB VAL A 27 -7.793 1.657 -1.943 1.00 0.00 C ATOM 380 CG1 VAL A 27 -8.475 2.965 -2.313 1.00 0.00 C ATOM 381 CG2 VAL A 27 -7.667 0.750 -3.157 1.00 0.00 C ATOM 0 H VAL A 27 -6.011 -0.101 -1.686 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.830 2.551 -2.005 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.411 1.150 -1.202 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.452 2.755 -2.748 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.599 3.576 -1.419 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.863 3.502 -3.037 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.655 0.571 -3.581 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.032 1.227 -3.904 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.223 -0.199 -2.857 1.00 0.00 H new ATOM 391 N ILE A 28 -6.975 1.911 1.032 1.00 0.00 N ATOM 392 CA ILE A 28 -7.181 2.488 2.354 1.00 0.00 C ATOM 393 C ILE A 28 -5.874 3.021 2.932 1.00 0.00 C ATOM 394 O ILE A 28 -5.860 4.034 3.632 1.00 0.00 O ATOM 395 CB ILE A 28 -7.778 1.457 3.331 1.00 0.00 C ATOM 396 CG1 ILE A 28 -9.102 0.915 2.789 1.00 0.00 C ATOM 397 CG2 ILE A 28 -7.976 2.081 4.704 1.00 0.00 C ATOM 398 CD1 ILE A 28 -9.512 -0.405 3.403 1.00 0.00 C ATOM 0 H ILE A 28 -7.152 0.908 0.977 1.00 0.00 H new ATOM 0 HA ILE A 28 -7.884 3.312 2.232 1.00 0.00 H new ATOM 0 HB ILE A 28 -7.080 0.625 3.429 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.887 1.650 2.969 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -9.021 0.794 1.709 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.398 1.340 5.383 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -7.016 2.422 5.091 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -8.656 2.929 4.624 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -10.459 -0.728 2.972 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.746 -1.154 3.200 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.626 -0.285 4.480 1.00 0.00 H new ATOM 410 N HIS A 29 -4.777 2.333 2.632 1.00 0.00 N ATOM 411 CA HIS A 29 -3.463 2.739 3.119 1.00 0.00 C ATOM 412 C HIS A 29 -3.033 4.059 2.486 1.00 0.00 C ATOM 413 O HIS A 29 -2.710 5.017 3.187 1.00 0.00 O ATOM 414 CB HIS A 29 -2.428 1.655 2.819 1.00 0.00 C ATOM 415 CG HIS A 29 -1.017 2.159 2.814 1.00 0.00 C ATOM 416 ND1 HIS A 29 -0.227 2.196 3.943 1.00 0.00 N ATOM 417 CD2 HIS A 29 -0.255 2.648 1.807 1.00 0.00 C ATOM 418 CE1 HIS A 29 0.959 2.687 3.632 1.00 0.00 C ATOM 419 NE2 HIS A 29 0.968 2.968 2.341 1.00 0.00 N ATOM 0 H HIS A 29 -4.772 1.492 2.054 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.530 2.879 4.198 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -2.519 0.862 3.561 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.650 1.211 1.849 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -0.514 1.892 4.873 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.554 2.764 0.776 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.781 2.834 4.316 1.00 0.00 H new ATOM 427 N GLN A 30 -3.032 4.100 1.157 1.00 0.00 N ATOM 428 CA GLN A 30 -2.640 5.302 0.431 1.00 0.00 C ATOM 429 C GLN A 30 -3.166 6.554 1.126 1.00 0.00 C ATOM 430 O GLN A 30 -2.596 7.637 0.990 1.00 0.00 O ATOM 431 CB GLN A 30 -3.160 5.247 -1.007 1.00 0.00 C ATOM 432 CG GLN A 30 -2.600 4.085 -1.811 1.00 0.00 C ATOM 433 CD GLN A 30 -3.369 3.840 -3.094 1.00 0.00 C ATOM 434 OE1 GLN A 30 -4.588 4.010 -3.143 1.00 0.00 O ATOM 435 NE2 GLN A 30 -2.660 3.437 -4.142 1.00 0.00 N ATOM 0 H GLN A 30 -3.298 3.315 0.562 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.551 5.347 0.415 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.247 5.175 -0.989 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.910 6.181 -1.511 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.555 4.284 -2.050 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.621 3.182 -1.201 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.652 3.309 -4.057 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.124 3.255 -5.032 1.00 0.00 H new ATOM 444 N ARG A 31 -4.255 6.398 1.871 1.00 0.00 N ATOM 445 CA ARG A 31 -4.859 7.516 2.586 1.00 0.00 C ATOM 446 C ARG A 31 -3.866 8.133 3.567 1.00 0.00 C ATOM 447 O ARG A 31 -3.567 9.325 3.495 1.00 0.00 O ATOM 448 CB ARG A 31 -6.111 7.055 3.334 1.00 0.00 C ATOM 449 CG ARG A 31 -7.226 6.577 2.418 1.00 0.00 C ATOM 450 CD ARG A 31 -8.333 5.888 3.200 1.00 0.00 C ATOM 451 NE ARG A 31 -9.419 5.441 2.333 1.00 0.00 N ATOM 452 CZ ARG A 31 -10.394 6.236 1.906 1.00 0.00 C ATOM 453 NH1 ARG A 31 -10.418 7.512 2.264 1.00 0.00 N ATOM 454 NH2 ARG A 31 -11.347 5.754 1.118 1.00 0.00 N ATOM 0 H ARG A 31 -4.737 5.508 1.995 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.140 8.273 1.854 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.841 6.248 4.015 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.482 7.877 3.946 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -7.639 7.425 1.872 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.820 5.888 1.677 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.921 5.032 3.735 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.727 6.573 3.951 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.430 4.464 2.039 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.687 7.886 2.869 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.168 8.120 1.935 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.331 4.773 0.840 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.095 6.365 0.790 1.00 0.00 H new ATOM 468 N ILE A 32 -3.360 7.313 4.483 1.00 0.00 N ATOM 469 CA ILE A 32 -2.401 7.779 5.477 1.00 0.00 C ATOM 470 C ILE A 32 -1.490 8.857 4.900 1.00 0.00 C ATOM 471 O ILE A 32 -1.104 9.796 5.596 1.00 0.00 O ATOM 472 CB ILE A 32 -1.535 6.621 6.009 1.00 0.00 C ATOM 473 CG1 ILE A 32 -0.445 6.264 4.996 1.00 0.00 C ATOM 474 CG2 ILE A 32 -2.401 5.408 6.313 1.00 0.00 C ATOM 475 CD1 ILE A 32 0.519 5.209 5.492 1.00 0.00 C ATOM 0 H ILE A 32 -3.598 6.324 4.557 1.00 0.00 H new ATOM 0 HA ILE A 32 -2.979 8.199 6.301 1.00 0.00 H new ATOM 0 HB ILE A 32 -1.055 6.941 6.934 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.915 5.912 4.078 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.114 7.165 4.743 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.775 4.599 6.688 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -3.144 5.671 7.066 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.906 5.084 5.403 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.264 5.006 4.722 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.017 5.566 6.394 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.028 4.294 5.718 1.00 0.00 H new ATOM 487 N HIS A 33 -1.151 8.716 3.623 1.00 0.00 N ATOM 488 CA HIS A 33 -0.287 9.680 2.950 1.00 0.00 C ATOM 489 C HIS A 33 -1.060 10.945 2.592 1.00 0.00 C ATOM 490 O HIS A 33 -0.618 12.058 2.879 1.00 0.00 O ATOM 491 CB HIS A 33 0.317 9.062 1.689 1.00 0.00 C ATOM 492 CG HIS A 33 1.087 7.804 1.947 1.00 0.00 C ATOM 493 ND1 HIS A 33 2.153 7.740 2.819 1.00 0.00 N ATOM 494 CD2 HIS A 33 0.939 6.556 1.444 1.00 0.00 C ATOM 495 CE1 HIS A 33 2.629 6.508 2.839 1.00 0.00 C ATOM 496 NE2 HIS A 33 1.909 5.769 2.014 1.00 0.00 N ATOM 0 H HIS A 33 -1.461 7.944 3.033 1.00 0.00 H new ATOM 0 HA HIS A 33 0.518 9.949 3.634 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -0.483 8.849 0.980 1.00 0.00 H new ATOM 0 HB3 HIS A 33 0.976 9.791 1.217 1.00 0.00 H new ATOM 0 HD1 HIS A 33 2.517 8.522 3.364 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.196 6.238 0.727 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.465 6.163 3.430 1.00 0.00 H new ATOM 504 N THR A 34 -2.217 10.768 1.961 1.00 0.00 N ATOM 505 CA THR A 34 -3.050 11.894 1.562 1.00 0.00 C ATOM 506 C THR A 34 -3.919 12.374 2.719 1.00 0.00 C ATOM 507 O THR A 34 -5.119 12.593 2.559 1.00 0.00 O ATOM 508 CB THR A 34 -3.958 11.528 0.372 1.00 0.00 C ATOM 509 OG1 THR A 34 -4.845 10.467 0.741 1.00 0.00 O ATOM 510 CG2 THR A 34 -3.128 11.106 -0.831 1.00 0.00 C ATOM 0 H THR A 34 -2.598 9.854 1.716 1.00 0.00 H new ATOM 0 HA THR A 34 -2.374 12.695 1.262 1.00 0.00 H new ATOM 0 HB THR A 34 -4.539 12.410 0.102 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.420 10.241 -0.020 1.00 0.00 H new ATOM 0 HG21 THR A 34 -3.790 10.852 -1.659 1.00 0.00 H new ATOM 0 HG22 THR A 34 -2.474 11.926 -1.128 1.00 0.00 H new ATOM 0 HG23 THR A 34 -2.524 10.237 -0.570 1.00 0.00 H new ATOM 518 N GLY A 35 -3.304 12.535 3.887 1.00 0.00 N ATOM 519 CA GLY A 35 -4.037 12.988 5.055 1.00 0.00 C ATOM 520 C GLY A 35 -3.785 14.450 5.366 1.00 0.00 C ATOM 521 O GLY A 35 -3.650 15.270 4.459 1.00 0.00 O ATOM 0 H GLY A 35 -2.312 12.360 4.045 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.104 12.833 4.894 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -3.753 12.382 5.916 1.00 0.00 H new ATOM 525 N GLU A 36 -3.722 14.777 6.653 1.00 0.00 N ATOM 526 CA GLU A 36 -3.487 16.151 7.081 1.00 0.00 C ATOM 527 C GLU A 36 -2.190 16.259 7.879 1.00 0.00 C ATOM 528 O GLU A 36 -2.140 15.894 9.053 1.00 0.00 O ATOM 529 CB GLU A 36 -4.660 16.655 7.924 1.00 0.00 C ATOM 530 CG GLU A 36 -5.966 16.753 7.152 1.00 0.00 C ATOM 531 CD GLU A 36 -6.970 17.672 7.820 1.00 0.00 C ATOM 532 OE1 GLU A 36 -6.722 18.895 7.858 1.00 0.00 O ATOM 533 OE2 GLU A 36 -8.005 17.167 8.304 1.00 0.00 O ATOM 0 H GLU A 36 -3.830 14.110 7.417 1.00 0.00 H new ATOM 0 HA GLU A 36 -3.397 16.771 6.189 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.799 15.987 8.774 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -4.411 17.637 8.327 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -5.762 17.115 6.144 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -6.400 15.758 7.052 1.00 0.00 H new ATOM 540 N ASN A 37 -1.144 16.761 7.232 1.00 0.00 N ATOM 541 CA ASN A 37 0.154 16.915 7.880 1.00 0.00 C ATOM 542 C ASN A 37 0.616 18.368 7.833 1.00 0.00 C ATOM 543 O ASN A 37 1.487 18.743 7.048 1.00 0.00 O ATOM 544 CB ASN A 37 1.193 16.015 7.209 1.00 0.00 C ATOM 545 CG ASN A 37 1.302 16.271 5.718 1.00 0.00 C ATOM 546 OD1 ASN A 37 0.865 17.309 5.221 1.00 0.00 O ATOM 547 ND2 ASN A 37 1.889 15.323 4.996 1.00 0.00 N ATOM 0 H ASN A 37 -1.169 17.068 6.260 1.00 0.00 H new ATOM 0 HA ASN A 37 0.048 16.620 8.924 1.00 0.00 H new ATOM 0 HB2 ASN A 37 2.165 16.177 7.675 1.00 0.00 H new ATOM 0 HB3 ASN A 37 0.929 14.971 7.377 1.00 0.00 H new ATOM 0 HD21 ASN A 37 1.992 15.440 3.988 1.00 0.00 H new ATOM 0 HD22 ASN A 37 2.237 14.478 5.450 1.00 0.00 H new ATOM 554 N PRO A 38 0.020 19.207 8.693 1.00 0.00 N ATOM 555 CA PRO A 38 0.355 20.632 8.770 1.00 0.00 C ATOM 556 C PRO A 38 1.745 20.870 9.349 1.00 0.00 C ATOM 557 O PRO A 38 2.176 22.013 9.505 1.00 0.00 O ATOM 558 CB PRO A 38 -0.717 21.199 9.703 1.00 0.00 C ATOM 559 CG PRO A 38 -1.142 20.042 10.539 1.00 0.00 C ATOM 560 CD PRO A 38 -1.027 18.829 9.657 1.00 0.00 C ATOM 0 HA PRO A 38 0.373 21.100 7.786 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -0.320 22.007 10.318 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -1.555 21.610 9.140 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -0.509 19.945 11.421 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -2.165 20.171 10.893 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -0.748 17.943 10.227 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -1.970 18.604 9.159 1.00 0.00 H new ATOM 568 N SER A 39 2.444 19.784 9.665 1.00 0.00 N ATOM 569 CA SER A 39 3.785 19.876 10.230 1.00 0.00 C ATOM 570 C SER A 39 4.821 19.307 9.265 1.00 0.00 C ATOM 571 O SER A 39 5.713 18.560 9.664 1.00 0.00 O ATOM 572 CB SER A 39 3.851 19.130 11.564 1.00 0.00 C ATOM 573 OG SER A 39 3.057 19.773 12.547 1.00 0.00 O ATOM 0 H SER A 39 2.104 18.831 9.539 1.00 0.00 H new ATOM 0 HA SER A 39 4.010 20.929 10.399 1.00 0.00 H new ATOM 0 HB2 SER A 39 3.508 18.104 11.428 1.00 0.00 H new ATOM 0 HB3 SER A 39 4.885 19.078 11.904 1.00 0.00 H new ATOM 0 HG SER A 39 3.114 19.276 13.390 1.00 0.00 H new ATOM 579 N GLY A 40 4.694 19.666 7.991 1.00 0.00 N ATOM 580 CA GLY A 40 5.625 19.183 6.988 1.00 0.00 C ATOM 581 C GLY A 40 6.205 20.304 6.147 1.00 0.00 C ATOM 582 O GLY A 40 5.547 21.309 5.876 1.00 0.00 O ATOM 0 H GLY A 40 3.963 20.283 7.636 1.00 0.00 H new ATOM 0 HA2 GLY A 40 6.436 18.644 7.479 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.117 18.471 6.338 1.00 0.00 H new ATOM 586 N PRO A 41 7.466 20.138 5.721 1.00 0.00 N ATOM 587 CA PRO A 41 8.162 21.134 4.902 1.00 0.00 C ATOM 588 C PRO A 41 7.593 21.222 3.490 1.00 0.00 C ATOM 589 O PRO A 41 8.062 20.542 2.577 1.00 0.00 O ATOM 590 CB PRO A 41 9.603 20.619 4.866 1.00 0.00 C ATOM 591 CG PRO A 41 9.487 19.151 5.091 1.00 0.00 C ATOM 592 CD PRO A 41 8.309 18.965 6.007 1.00 0.00 C ATOM 0 HA PRO A 41 8.064 22.139 5.312 1.00 0.00 H new ATOM 0 HB2 PRO A 41 10.077 20.836 3.909 1.00 0.00 H new ATOM 0 HB3 PRO A 41 10.211 21.091 5.638 1.00 0.00 H new ATOM 0 HG2 PRO A 41 9.337 18.622 4.150 1.00 0.00 H new ATOM 0 HG3 PRO A 41 10.397 18.752 5.539 1.00 0.00 H new ATOM 0 HD2 PRO A 41 7.783 18.033 5.801 1.00 0.00 H new ATOM 0 HD3 PRO A 41 8.614 18.935 7.053 1.00 0.00 H new ATOM 600 N SER A 42 6.580 22.065 3.316 1.00 0.00 N ATOM 601 CA SER A 42 5.944 22.240 2.016 1.00 0.00 C ATOM 602 C SER A 42 5.024 23.457 2.019 1.00 0.00 C ATOM 603 O SER A 42 4.423 23.791 3.040 1.00 0.00 O ATOM 604 CB SER A 42 5.151 20.987 1.640 1.00 0.00 C ATOM 605 OG SER A 42 4.237 20.636 2.664 1.00 0.00 O ATOM 0 H SER A 42 6.182 22.638 4.060 1.00 0.00 H new ATOM 0 HA SER A 42 6.727 22.402 1.275 1.00 0.00 H new ATOM 0 HB2 SER A 42 4.610 21.160 0.709 1.00 0.00 H new ATOM 0 HB3 SER A 42 5.837 20.159 1.461 1.00 0.00 H new ATOM 0 HG SER A 42 3.741 19.833 2.399 1.00 0.00 H new ATOM 611 N SER A 43 4.920 24.116 0.870 1.00 0.00 N ATOM 612 CA SER A 43 4.077 25.298 0.740 1.00 0.00 C ATOM 613 C SER A 43 2.654 24.911 0.349 1.00 0.00 C ATOM 614 O SER A 43 2.421 23.836 -0.201 1.00 0.00 O ATOM 615 CB SER A 43 4.661 26.256 -0.300 1.00 0.00 C ATOM 616 OG SER A 43 5.723 27.018 0.247 1.00 0.00 O ATOM 0 H SER A 43 5.409 23.851 0.015 1.00 0.00 H new ATOM 0 HA SER A 43 4.046 25.799 1.708 1.00 0.00 H new ATOM 0 HB2 SER A 43 5.021 25.690 -1.159 1.00 0.00 H new ATOM 0 HB3 SER A 43 3.880 26.924 -0.663 1.00 0.00 H new ATOM 0 HG SER A 43 6.080 27.621 -0.438 1.00 0.00 H new ATOM 622 N GLY A 44 1.705 25.796 0.639 1.00 0.00 N ATOM 623 CA GLY A 44 0.317 25.529 0.311 1.00 0.00 C ATOM 624 C GLY A 44 0.076 25.467 -1.184 1.00 0.00 C ATOM 625 O GLY A 44 0.939 24.977 -1.910 1.00 0.00 O ATOM 0 H GLY A 44 1.873 26.693 1.095 1.00 0.00 H new ATOM 0 HA2 GLY A 44 0.015 24.585 0.764 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.312 26.306 0.745 1.00 0.00 H new TER 629 GLY A 44 HETATM 630 ZN ZN A 201 2.045 3.870 1.029 1.00 0.00 ZN