USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=13 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 33 HIS HE2 : A 33 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 21 SER OG : rot 114:sc= 1.38 USER MOD Set 1.2: A 25 GLN : amide:sc= -0.0169 K(o=1.4,f=0.61) USER MOD Set 2.1: A 11 HIS : no HD1:sc= -8.1! C(o=-17!,f=-18!) USER MOD Set 2.2: A 23 HIS : no HD1:sc= -9.02! C(o=-17!,f=-23!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 19:sc= 0.00236 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 28:sc= 0.697 USER MOD Single : A 9 LYS NZ :NH3+ -160:sc= -0.0604 (180deg=-0.316) USER MOD Single : A 14 SER OG : rot 180:sc= 0 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 24 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HD1:sc= -5.28! C(o=-5.3!,f=-9.6!) USER MOD Single : A 30 GLN : amide:sc= -0.492 K(o=-0.49,f=-1.6) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -3.48! C(o=-3.5!,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 15.992 -8.907 -10.642 1.00 0.00 N ATOM 2 CA GLY A 1 15.416 -10.185 -11.020 1.00 0.00 C ATOM 3 C GLY A 1 14.116 -10.472 -10.295 1.00 0.00 C ATOM 4 O GLY A 1 14.003 -10.234 -9.093 1.00 0.00 O ATOM 0 H1 GLY A 1 16.879 -8.758 -11.165 1.00 0.00 H new ATOM 0 H2 GLY A 1 15.323 -8.144 -10.870 1.00 0.00 H new ATOM 0 H3 GLY A 1 16.187 -8.903 -9.621 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.239 -10.196 -12.095 1.00 0.00 H new ATOM 0 HA3 GLY A 1 16.131 -10.980 -10.806 1.00 0.00 H new ATOM 8 N SER A 2 13.132 -10.985 -11.028 1.00 0.00 N ATOM 9 CA SER A 2 11.832 -11.300 -10.448 1.00 0.00 C ATOM 10 C SER A 2 11.292 -12.613 -11.007 1.00 0.00 C ATOM 11 O SER A 2 11.016 -12.725 -12.201 1.00 0.00 O ATOM 12 CB SER A 2 10.840 -10.169 -10.722 1.00 0.00 C ATOM 13 OG SER A 2 11.018 -9.100 -9.808 1.00 0.00 O ATOM 0 H SER A 2 13.211 -11.191 -12.024 1.00 0.00 H new ATOM 0 HA SER A 2 11.959 -11.409 -9.371 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.971 -9.805 -11.741 1.00 0.00 H new ATOM 0 HB3 SER A 2 9.821 -10.549 -10.648 1.00 0.00 H new ATOM 0 HG SER A 2 11.908 -9.161 -9.402 1.00 0.00 H new ATOM 19 N SER A 3 11.144 -13.604 -10.134 1.00 0.00 N ATOM 20 CA SER A 3 10.640 -14.911 -10.540 1.00 0.00 C ATOM 21 C SER A 3 9.276 -15.185 -9.915 1.00 0.00 C ATOM 22 O SER A 3 9.001 -14.772 -8.789 1.00 0.00 O ATOM 23 CB SER A 3 11.627 -16.009 -10.138 1.00 0.00 C ATOM 24 OG SER A 3 12.887 -15.813 -10.757 1.00 0.00 O ATOM 0 H SER A 3 11.366 -13.527 -9.141 1.00 0.00 H new ATOM 0 HA SER A 3 10.530 -14.910 -11.624 1.00 0.00 H new ATOM 0 HB2 SER A 3 11.747 -16.015 -9.055 1.00 0.00 H new ATOM 0 HB3 SER A 3 11.227 -16.983 -10.420 1.00 0.00 H new ATOM 0 HG SER A 3 13.501 -16.526 -10.483 1.00 0.00 H new ATOM 30 N GLY A 4 8.422 -15.886 -10.656 1.00 0.00 N ATOM 31 CA GLY A 4 7.096 -16.204 -10.160 1.00 0.00 C ATOM 32 C GLY A 4 6.000 -15.753 -11.104 1.00 0.00 C ATOM 33 O GLY A 4 5.149 -14.944 -10.736 1.00 0.00 O ATOM 0 H GLY A 4 8.626 -16.239 -11.591 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.018 -17.280 -10.005 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.952 -15.731 -9.189 1.00 0.00 H new ATOM 37 N SER A 5 6.021 -16.276 -12.326 1.00 0.00 N ATOM 38 CA SER A 5 5.025 -15.917 -13.329 1.00 0.00 C ATOM 39 C SER A 5 3.797 -16.816 -13.219 1.00 0.00 C ATOM 40 O SER A 5 3.716 -17.858 -13.870 1.00 0.00 O ATOM 41 CB SER A 5 5.623 -16.021 -14.733 1.00 0.00 C ATOM 42 OG SER A 5 4.621 -15.879 -15.725 1.00 0.00 O ATOM 0 H SER A 5 6.717 -16.950 -12.645 1.00 0.00 H new ATOM 0 HA SER A 5 4.718 -14.887 -13.149 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.383 -15.251 -14.866 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.121 -16.984 -14.849 1.00 0.00 H new ATOM 0 HG SER A 5 5.028 -15.948 -16.614 1.00 0.00 H new ATOM 48 N SER A 6 2.842 -16.404 -12.391 1.00 0.00 N ATOM 49 CA SER A 6 1.619 -17.173 -12.192 1.00 0.00 C ATOM 50 C SER A 6 0.503 -16.287 -11.649 1.00 0.00 C ATOM 51 O SER A 6 0.740 -15.152 -11.236 1.00 0.00 O ATOM 52 CB SER A 6 1.874 -18.337 -11.233 1.00 0.00 C ATOM 53 OG SER A 6 2.402 -19.458 -11.920 1.00 0.00 O ATOM 0 H SER A 6 2.892 -15.542 -11.847 1.00 0.00 H new ATOM 0 HA SER A 6 1.307 -17.569 -13.158 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.569 -18.024 -10.453 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.943 -18.615 -10.738 1.00 0.00 H new ATOM 0 HG SER A 6 2.903 -19.154 -12.706 1.00 0.00 H new ATOM 59 N GLY A 7 -0.718 -16.814 -11.652 1.00 0.00 N ATOM 60 CA GLY A 7 -1.854 -16.058 -11.158 1.00 0.00 C ATOM 61 C GLY A 7 -1.513 -15.234 -9.932 1.00 0.00 C ATOM 62 O GLY A 7 -1.777 -14.032 -9.892 1.00 0.00 O ATOM 0 H GLY A 7 -0.940 -17.751 -11.988 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.218 -15.398 -11.946 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.666 -16.744 -10.917 1.00 0.00 H new ATOM 66 N GLU A 8 -0.926 -15.881 -8.930 1.00 0.00 N ATOM 67 CA GLU A 8 -0.551 -15.199 -7.697 1.00 0.00 C ATOM 68 C GLU A 8 -0.017 -13.800 -7.989 1.00 0.00 C ATOM 69 O GLU A 8 0.958 -13.636 -8.724 1.00 0.00 O ATOM 70 CB GLU A 8 0.501 -16.011 -6.939 1.00 0.00 C ATOM 71 CG GLU A 8 -0.090 -17.079 -6.034 1.00 0.00 C ATOM 72 CD GLU A 8 0.877 -17.534 -4.959 1.00 0.00 C ATOM 73 OE1 GLU A 8 2.040 -17.840 -5.299 1.00 0.00 O ATOM 74 OE2 GLU A 8 0.473 -17.584 -3.779 1.00 0.00 O ATOM 0 H GLU A 8 -0.700 -16.876 -8.948 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.443 -15.106 -7.078 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.169 -16.485 -7.658 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.108 -15.333 -6.339 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.994 -16.692 -5.564 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.387 -17.937 -6.637 1.00 0.00 H new ATOM 81 N LYS A 9 -0.662 -12.793 -7.410 1.00 0.00 N ATOM 82 CA LYS A 9 -0.253 -11.408 -7.606 1.00 0.00 C ATOM 83 C LYS A 9 -0.743 -10.528 -6.461 1.00 0.00 C ATOM 84 O LYS A 9 -1.878 -10.665 -6.001 1.00 0.00 O ATOM 85 CB LYS A 9 -0.793 -10.879 -8.937 1.00 0.00 C ATOM 86 CG LYS A 9 -0.601 -9.383 -9.119 1.00 0.00 C ATOM 87 CD LYS A 9 0.835 -9.044 -9.483 1.00 0.00 C ATOM 88 CE LYS A 9 0.924 -7.721 -10.226 1.00 0.00 C ATOM 89 NZ LYS A 9 0.335 -7.810 -11.591 1.00 0.00 N ATOM 0 H LYS A 9 -1.471 -12.911 -6.800 1.00 0.00 H new ATOM 0 HA LYS A 9 0.836 -11.376 -7.624 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.298 -11.403 -9.755 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.856 -11.112 -9.007 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.270 -9.022 -9.900 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.876 -8.866 -8.200 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.439 -8.995 -8.577 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.252 -9.839 -10.102 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.406 -6.949 -9.657 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.968 -7.416 -10.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.701 -7.034 -12.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.592 -8.721 -12.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.701 -7.737 -11.528 1.00 0.00 H new ATOM 103 N LEU A 10 0.117 -9.625 -6.004 1.00 0.00 N ATOM 104 CA LEU A 10 -0.230 -8.721 -4.913 1.00 0.00 C ATOM 105 C LEU A 10 -0.009 -7.267 -5.319 1.00 0.00 C ATOM 106 O LEU A 10 0.861 -6.965 -6.136 1.00 0.00 O ATOM 107 CB LEU A 10 0.601 -9.047 -3.671 1.00 0.00 C ATOM 108 CG LEU A 10 1.989 -9.636 -3.927 1.00 0.00 C ATOM 109 CD1 LEU A 10 1.875 -11.004 -4.583 1.00 0.00 C ATOM 110 CD2 LEU A 10 2.816 -8.696 -4.792 1.00 0.00 C ATOM 0 H LEU A 10 1.060 -9.499 -6.372 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.287 -8.858 -4.683 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.718 -8.134 -3.087 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.038 -9.749 -3.056 1.00 0.00 H new ATOM 0 HG LEU A 10 2.495 -9.755 -2.969 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.872 -11.408 -4.758 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.321 -11.676 -3.928 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.350 -10.909 -5.534 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.800 -9.131 -4.964 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.314 -8.545 -5.748 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.927 -7.738 -4.285 1.00 0.00 H new ATOM 122 N HIS A 11 -0.802 -6.370 -4.741 1.00 0.00 N ATOM 123 CA HIS A 11 -0.692 -4.947 -5.041 1.00 0.00 C ATOM 124 C HIS A 11 0.213 -4.248 -4.031 1.00 0.00 C ATOM 125 O HIS A 11 0.301 -4.658 -2.874 1.00 0.00 O ATOM 126 CB HIS A 11 -2.075 -4.295 -5.040 1.00 0.00 C ATOM 127 CG HIS A 11 -2.769 -4.361 -6.366 1.00 0.00 C ATOM 128 ND1 HIS A 11 -2.941 -3.262 -7.180 1.00 0.00 N ATOM 129 CD2 HIS A 11 -3.334 -5.404 -7.018 1.00 0.00 C ATOM 130 CE1 HIS A 11 -3.584 -3.626 -8.276 1.00 0.00 C ATOM 131 NE2 HIS A 11 -3.833 -4.921 -8.203 1.00 0.00 N ATOM 0 H HIS A 11 -1.527 -6.603 -4.063 1.00 0.00 H new ATOM 0 HA HIS A 11 -0.251 -4.843 -6.032 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.697 -4.782 -4.289 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.975 -3.251 -4.743 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.383 -6.426 -6.671 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -3.859 -2.975 -9.093 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -4.317 -5.473 -8.911 1.00 0.00 H new ATOM 139 N GLU A 12 0.885 -3.191 -4.478 1.00 0.00 N ATOM 140 CA GLU A 12 1.785 -2.437 -3.613 1.00 0.00 C ATOM 141 C GLU A 12 1.451 -0.948 -3.647 1.00 0.00 C ATOM 142 O GLU A 12 0.715 -0.485 -4.519 1.00 0.00 O ATOM 143 CB GLU A 12 3.238 -2.655 -4.038 1.00 0.00 C ATOM 144 CG GLU A 12 3.648 -1.834 -5.249 1.00 0.00 C ATOM 145 CD GLU A 12 3.119 -2.407 -6.549 1.00 0.00 C ATOM 146 OE1 GLU A 12 1.939 -2.155 -6.872 1.00 0.00 O ATOM 147 OE2 GLU A 12 3.885 -3.108 -7.243 1.00 0.00 O ATOM 0 H GLU A 12 0.823 -2.838 -5.433 1.00 0.00 H new ATOM 0 HA GLU A 12 1.655 -2.798 -2.593 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.893 -2.407 -3.203 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.389 -3.712 -4.258 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.284 -0.813 -5.131 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.736 -1.781 -5.296 1.00 0.00 H new ATOM 154 N CYS A 13 1.997 -0.204 -2.691 1.00 0.00 N ATOM 155 CA CYS A 13 1.758 1.232 -2.609 1.00 0.00 C ATOM 156 C CYS A 13 2.610 1.984 -3.628 1.00 0.00 C ATOM 157 O CYS A 13 3.441 1.392 -4.316 1.00 0.00 O ATOM 158 CB CYS A 13 2.062 1.741 -1.199 1.00 0.00 C ATOM 159 SG CYS A 13 1.163 3.260 -0.747 1.00 0.00 S ATOM 0 H CYS A 13 2.608 -0.572 -1.962 1.00 0.00 H new ATOM 0 HA CYS A 13 0.707 1.414 -2.835 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.816 0.959 -0.481 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.133 1.926 -1.114 1.00 0.00 H new ATOM 164 N SER A 14 2.397 3.293 -3.718 1.00 0.00 N ATOM 165 CA SER A 14 3.142 4.126 -4.654 1.00 0.00 C ATOM 166 C SER A 14 4.082 5.071 -3.912 1.00 0.00 C ATOM 167 O SER A 14 4.997 5.643 -4.502 1.00 0.00 O ATOM 168 CB SER A 14 2.180 4.930 -5.531 1.00 0.00 C ATOM 169 OG SER A 14 1.255 4.080 -6.186 1.00 0.00 O ATOM 0 H SER A 14 1.714 3.799 -3.154 1.00 0.00 H new ATOM 0 HA SER A 14 3.740 3.471 -5.288 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.643 5.654 -4.918 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.745 5.497 -6.271 1.00 0.00 H new ATOM 0 HG SER A 14 0.651 4.618 -6.739 1.00 0.00 H new ATOM 175 N GLU A 15 3.847 5.230 -2.613 1.00 0.00 N ATOM 176 CA GLU A 15 4.672 6.106 -1.789 1.00 0.00 C ATOM 177 C GLU A 15 5.650 5.296 -0.943 1.00 0.00 C ATOM 178 O GLU A 15 6.835 5.620 -0.862 1.00 0.00 O ATOM 179 CB GLU A 15 3.791 6.970 -0.884 1.00 0.00 C ATOM 180 CG GLU A 15 3.386 8.293 -1.512 1.00 0.00 C ATOM 181 CD GLU A 15 4.515 9.305 -1.519 1.00 0.00 C ATOM 182 OE1 GLU A 15 4.981 9.683 -0.424 1.00 0.00 O ATOM 183 OE2 GLU A 15 4.933 9.719 -2.621 1.00 0.00 O ATOM 0 H GLU A 15 3.093 4.764 -2.109 1.00 0.00 H new ATOM 0 HA GLU A 15 5.244 6.754 -2.453 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.892 6.410 -0.625 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.324 7.167 0.046 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.053 8.118 -2.535 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.537 8.705 -0.967 1.00 0.00 H new ATOM 190 N CYS A 16 5.144 4.240 -0.313 1.00 0.00 N ATOM 191 CA CYS A 16 5.971 3.383 0.528 1.00 0.00 C ATOM 192 C CYS A 16 6.329 2.090 -0.199 1.00 0.00 C ATOM 193 O CYS A 16 7.234 1.364 0.214 1.00 0.00 O ATOM 194 CB CYS A 16 5.243 3.062 1.835 1.00 0.00 C ATOM 195 SG CYS A 16 3.664 2.182 1.610 1.00 0.00 S ATOM 0 H CYS A 16 4.165 3.958 -0.369 1.00 0.00 H new ATOM 0 HA CYS A 16 6.893 3.918 0.755 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.897 2.458 2.464 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.055 3.992 2.372 1.00 0.00 H new ATOM 200 N ARG A 17 5.612 1.809 -1.282 1.00 0.00 N ATOM 201 CA ARG A 17 5.854 0.603 -2.066 1.00 0.00 C ATOM 202 C ARG A 17 5.651 -0.648 -1.216 1.00 0.00 C ATOM 203 O ARG A 17 6.410 -1.611 -1.319 1.00 0.00 O ATOM 204 CB ARG A 17 7.271 0.618 -2.640 1.00 0.00 C ATOM 205 CG ARG A 17 7.530 1.772 -3.595 1.00 0.00 C ATOM 206 CD ARG A 17 6.595 1.723 -4.794 1.00 0.00 C ATOM 207 NE ARG A 17 7.179 2.364 -5.969 1.00 0.00 N ATOM 208 CZ ARG A 17 8.049 1.767 -6.776 1.00 0.00 C ATOM 209 NH1 ARG A 17 8.434 0.521 -6.536 1.00 0.00 N ATOM 210 NH2 ARG A 17 8.536 2.416 -7.826 1.00 0.00 N ATOM 0 H ARG A 17 4.859 2.399 -1.637 1.00 0.00 H new ATOM 0 HA ARG A 17 5.137 0.584 -2.887 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.986 0.670 -1.819 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.452 -0.322 -3.162 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.400 2.718 -3.069 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.564 1.738 -3.937 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.358 0.685 -5.027 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.656 2.215 -4.542 1.00 0.00 H new ATOM 0 HE ARG A 17 6.904 3.323 -6.182 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.062 0.019 -5.730 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.102 0.065 -7.157 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.242 3.375 -8.014 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.204 1.956 -8.445 1.00 0.00 H new ATOM 224 N LYS A 18 4.622 -0.625 -0.375 1.00 0.00 N ATOM 225 CA LYS A 18 4.318 -1.756 0.493 1.00 0.00 C ATOM 226 C LYS A 18 3.208 -2.617 -0.104 1.00 0.00 C ATOM 227 O LYS A 18 2.201 -2.101 -0.591 1.00 0.00 O ATOM 228 CB LYS A 18 3.904 -1.263 1.881 1.00 0.00 C ATOM 229 CG LYS A 18 3.863 -2.362 2.929 1.00 0.00 C ATOM 230 CD LYS A 18 3.119 -1.915 4.176 1.00 0.00 C ATOM 231 CE LYS A 18 3.310 -2.897 5.322 1.00 0.00 C ATOM 232 NZ LYS A 18 3.021 -2.273 6.642 1.00 0.00 N ATOM 0 H LYS A 18 3.985 0.165 -0.276 1.00 0.00 H new ATOM 0 HA LYS A 18 5.218 -2.365 0.583 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.600 -0.489 2.205 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.920 -0.799 1.814 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.379 -3.245 2.512 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.880 -2.651 3.195 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.472 -0.929 4.478 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.057 -1.818 3.952 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.656 -3.757 5.176 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.334 -3.270 5.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.163 -2.975 7.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.662 -1.468 6.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.036 -1.940 6.660 1.00 0.00 H new ATOM 246 N THR A 19 3.398 -3.932 -0.061 1.00 0.00 N ATOM 247 CA THR A 19 2.414 -4.864 -0.597 1.00 0.00 C ATOM 248 C THR A 19 1.281 -5.099 0.396 1.00 0.00 C ATOM 249 O THR A 19 1.438 -4.874 1.596 1.00 0.00 O ATOM 250 CB THR A 19 3.057 -6.217 -0.954 1.00 0.00 C ATOM 251 OG1 THR A 19 3.470 -6.893 0.238 1.00 0.00 O ATOM 252 CG2 THR A 19 4.254 -6.021 -1.873 1.00 0.00 C ATOM 0 H THR A 19 4.225 -4.376 0.340 1.00 0.00 H new ATOM 0 HA THR A 19 2.012 -4.411 -1.503 1.00 0.00 H new ATOM 0 HB THR A 19 2.314 -6.821 -1.475 1.00 0.00 H new ATOM 0 HG1 THR A 19 3.876 -7.753 0.002 1.00 0.00 H new ATOM 0 HG21 THR A 19 4.692 -6.990 -2.112 1.00 0.00 H new ATOM 0 HG22 THR A 19 3.931 -5.533 -2.792 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.998 -5.400 -1.374 1.00 0.00 H new ATOM 260 N PHE A 20 0.140 -5.553 -0.111 1.00 0.00 N ATOM 261 CA PHE A 20 -1.020 -5.819 0.732 1.00 0.00 C ATOM 262 C PHE A 20 -1.753 -7.074 0.268 1.00 0.00 C ATOM 263 O PHE A 20 -1.877 -7.326 -0.930 1.00 0.00 O ATOM 264 CB PHE A 20 -1.973 -4.622 0.717 1.00 0.00 C ATOM 265 CG PHE A 20 -1.393 -3.386 1.344 1.00 0.00 C ATOM 266 CD1 PHE A 20 -0.415 -2.655 0.690 1.00 0.00 C ATOM 267 CD2 PHE A 20 -1.828 -2.956 2.588 1.00 0.00 C ATOM 268 CE1 PHE A 20 0.120 -1.517 1.265 1.00 0.00 C ATOM 269 CE2 PHE A 20 -1.297 -1.819 3.166 1.00 0.00 C ATOM 270 CZ PHE A 20 -0.321 -1.099 2.505 1.00 0.00 C ATOM 0 H PHE A 20 -0.006 -5.745 -1.102 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.668 -5.981 1.751 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -2.250 -4.401 -0.314 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -2.889 -4.891 1.243 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.066 -2.978 -0.280 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.590 -3.515 3.111 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.882 -0.956 0.745 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.645 -1.493 4.135 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.096 -0.211 2.957 1.00 0.00 H new ATOM 280 N SER A 21 -2.238 -7.856 1.227 1.00 0.00 N ATOM 281 CA SER A 21 -2.956 -9.088 0.918 1.00 0.00 C ATOM 282 C SER A 21 -4.129 -8.812 -0.018 1.00 0.00 C ATOM 283 O SER A 21 -4.320 -9.510 -1.014 1.00 0.00 O ATOM 284 CB SER A 21 -3.459 -9.746 2.205 1.00 0.00 C ATOM 285 OG SER A 21 -4.373 -8.903 2.885 1.00 0.00 O ATOM 0 H SER A 21 -2.147 -7.659 2.224 1.00 0.00 H new ATOM 0 HA SER A 21 -2.266 -9.767 0.417 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.941 -10.694 1.968 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.614 -9.972 2.856 1.00 0.00 H new ATOM 0 HG SER A 21 -5.263 -9.314 2.881 1.00 0.00 H new ATOM 291 N PHE A 22 -4.912 -7.790 0.310 1.00 0.00 N ATOM 292 CA PHE A 22 -6.067 -7.422 -0.500 1.00 0.00 C ATOM 293 C PHE A 22 -5.965 -5.972 -0.966 1.00 0.00 C ATOM 294 O PHE A 22 -5.782 -5.060 -0.159 1.00 0.00 O ATOM 295 CB PHE A 22 -7.359 -7.624 0.295 1.00 0.00 C ATOM 296 CG PHE A 22 -7.496 -9.002 0.876 1.00 0.00 C ATOM 297 CD1 PHE A 22 -7.936 -10.058 0.094 1.00 0.00 C ATOM 298 CD2 PHE A 22 -7.183 -9.242 2.204 1.00 0.00 C ATOM 299 CE1 PHE A 22 -8.063 -11.327 0.626 1.00 0.00 C ATOM 300 CE2 PHE A 22 -7.309 -10.510 2.742 1.00 0.00 C ATOM 301 CZ PHE A 22 -7.748 -11.553 1.952 1.00 0.00 C ATOM 0 H PHE A 22 -4.768 -7.202 1.131 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.084 -8.067 -1.378 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.398 -6.893 1.102 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.211 -7.426 -0.355 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.183 -9.887 -0.944 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.837 -8.430 2.826 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -8.408 -12.141 0.006 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.064 -10.684 3.779 1.00 0.00 H new ATOM 0 HZ PHE A 22 -7.845 -12.544 2.370 1.00 0.00 H new ATOM 311 N HIS A 23 -6.085 -5.768 -2.274 1.00 0.00 N ATOM 312 CA HIS A 23 -6.006 -4.429 -2.848 1.00 0.00 C ATOM 313 C HIS A 23 -6.846 -3.442 -2.044 1.00 0.00 C ATOM 314 O HIS A 23 -6.413 -2.324 -1.768 1.00 0.00 O ATOM 315 CB HIS A 23 -6.475 -4.448 -4.304 1.00 0.00 C ATOM 316 CG HIS A 23 -6.139 -3.198 -5.057 1.00 0.00 C ATOM 317 ND1 HIS A 23 -5.436 -3.201 -6.244 1.00 0.00 N ATOM 318 CD2 HIS A 23 -6.414 -1.900 -4.788 1.00 0.00 C ATOM 319 CE1 HIS A 23 -5.293 -1.959 -6.671 1.00 0.00 C ATOM 320 NE2 HIS A 23 -5.878 -1.150 -5.805 1.00 0.00 N ATOM 0 H HIS A 23 -6.237 -6.511 -2.956 1.00 0.00 H new ATOM 0 HA HIS A 23 -4.966 -4.106 -2.812 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -6.024 -5.301 -4.811 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -7.554 -4.598 -4.328 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.955 -1.524 -3.932 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -4.784 -1.656 -7.574 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -5.924 -0.134 -5.880 1.00 0.00 H new ATOM 328 N SER A 24 -8.051 -3.864 -1.671 1.00 0.00 N ATOM 329 CA SER A 24 -8.953 -3.015 -0.902 1.00 0.00 C ATOM 330 C SER A 24 -8.210 -2.322 0.237 1.00 0.00 C ATOM 331 O SER A 24 -8.408 -1.134 0.488 1.00 0.00 O ATOM 332 CB SER A 24 -10.111 -3.843 -0.340 1.00 0.00 C ATOM 333 OG SER A 24 -10.946 -3.054 0.490 1.00 0.00 O ATOM 0 H SER A 24 -8.424 -4.788 -1.889 1.00 0.00 H new ATOM 0 HA SER A 24 -9.351 -2.252 -1.570 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.696 -4.259 -1.160 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.717 -4.685 0.230 1.00 0.00 H new ATOM 0 HG SER A 24 -11.679 -3.605 0.835 1.00 0.00 H new ATOM 339 N GLN A 25 -7.354 -3.075 0.921 1.00 0.00 N ATOM 340 CA GLN A 25 -6.582 -2.534 2.033 1.00 0.00 C ATOM 341 C GLN A 25 -5.639 -1.434 1.556 1.00 0.00 C ATOM 342 O GLN A 25 -5.707 -0.297 2.025 1.00 0.00 O ATOM 343 CB GLN A 25 -5.784 -3.646 2.716 1.00 0.00 C ATOM 344 CG GLN A 25 -6.636 -4.568 3.572 1.00 0.00 C ATOM 345 CD GLN A 25 -5.805 -5.512 4.419 1.00 0.00 C ATOM 346 OE1 GLN A 25 -5.425 -6.594 3.972 1.00 0.00 O ATOM 347 NE2 GLN A 25 -5.517 -5.105 5.650 1.00 0.00 N ATOM 0 H GLN A 25 -7.178 -4.060 0.725 1.00 0.00 H new ATOM 0 HA GLN A 25 -7.279 -2.103 2.752 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.276 -4.238 1.954 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.011 -3.197 3.339 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -7.273 -3.968 4.222 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -7.295 -5.149 2.928 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -5.853 -4.200 5.980 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.960 -5.697 6.266 1.00 0.00 H new ATOM 356 N LEU A 26 -4.759 -1.780 0.623 1.00 0.00 N ATOM 357 CA LEU A 26 -3.801 -0.822 0.082 1.00 0.00 C ATOM 358 C LEU A 26 -4.420 0.568 -0.022 1.00 0.00 C ATOM 359 O LEU A 26 -4.029 1.489 0.695 1.00 0.00 O ATOM 360 CB LEU A 26 -3.313 -1.279 -1.293 1.00 0.00 C ATOM 361 CG LEU A 26 -2.698 -0.197 -2.182 1.00 0.00 C ATOM 362 CD1 LEU A 26 -1.432 0.358 -1.549 1.00 0.00 C ATOM 363 CD2 LEU A 26 -2.405 -0.749 -3.569 1.00 0.00 C ATOM 0 H LEU A 26 -4.689 -2.717 0.225 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.952 -0.772 0.764 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.574 -2.067 -1.150 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.154 -1.724 -1.825 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.417 0.616 -2.281 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.009 1.126 -2.196 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.671 0.792 -0.578 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.708 -0.446 -1.419 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.968 0.035 -4.188 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.705 -1.581 -3.489 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.332 -1.097 -4.025 1.00 0.00 H new ATOM 375 N VAL A 27 -5.391 0.712 -0.918 1.00 0.00 N ATOM 376 CA VAL A 27 -6.068 1.989 -1.114 1.00 0.00 C ATOM 377 C VAL A 27 -6.272 2.712 0.213 1.00 0.00 C ATOM 378 O VAL A 27 -6.051 3.919 0.314 1.00 0.00 O ATOM 379 CB VAL A 27 -7.434 1.800 -1.799 1.00 0.00 C ATOM 380 CG1 VAL A 27 -7.990 3.139 -2.260 1.00 0.00 C ATOM 381 CG2 VAL A 27 -7.316 0.833 -2.967 1.00 0.00 C ATOM 0 H VAL A 27 -5.727 -0.040 -1.520 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.428 2.592 -1.758 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.128 1.375 -1.074 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -8.956 2.986 -2.742 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.114 3.797 -1.400 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.299 3.595 -2.969 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.291 0.712 -3.439 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.607 1.227 -3.695 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -6.965 -0.134 -2.605 1.00 0.00 H new ATOM 391 N ILE A 28 -6.694 1.965 1.228 1.00 0.00 N ATOM 392 CA ILE A 28 -6.926 2.535 2.549 1.00 0.00 C ATOM 393 C ILE A 28 -5.626 3.037 3.168 1.00 0.00 C ATOM 394 O ILE A 28 -5.600 4.078 3.825 1.00 0.00 O ATOM 395 CB ILE A 28 -7.571 1.509 3.499 1.00 0.00 C ATOM 396 CG1 ILE A 28 -8.890 0.998 2.915 1.00 0.00 C ATOM 397 CG2 ILE A 28 -7.798 2.126 4.871 1.00 0.00 C ATOM 398 CD1 ILE A 28 -9.363 -0.298 3.534 1.00 0.00 C ATOM 0 H ILE A 28 -6.882 0.965 1.161 1.00 0.00 H new ATOM 0 HA ILE A 28 -7.609 3.374 2.415 1.00 0.00 H new ATOM 0 HB ILE A 28 -6.892 0.663 3.610 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.658 1.759 3.053 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -8.772 0.856 1.841 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.254 1.388 5.531 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -6.843 2.445 5.289 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -8.459 2.987 4.778 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -10.303 -0.600 3.072 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.614 -1.073 3.373 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.514 -0.156 4.604 1.00 0.00 H new ATOM 410 N HIS A 29 -4.547 2.291 2.952 1.00 0.00 N ATOM 411 CA HIS A 29 -3.242 2.661 3.486 1.00 0.00 C ATOM 412 C HIS A 29 -2.738 3.951 2.845 1.00 0.00 C ATOM 413 O HIS A 29 -2.378 4.900 3.540 1.00 0.00 O ATOM 414 CB HIS A 29 -2.234 1.535 3.254 1.00 0.00 C ATOM 415 CG HIS A 29 -0.808 1.967 3.406 1.00 0.00 C ATOM 416 ND1 HIS A 29 -0.126 1.901 4.603 1.00 0.00 N ATOM 417 CD2 HIS A 29 0.066 2.470 2.504 1.00 0.00 C ATOM 418 CE1 HIS A 29 1.106 2.347 4.430 1.00 0.00 C ATOM 419 NE2 HIS A 29 1.248 2.699 3.165 1.00 0.00 N ATOM 0 H HIS A 29 -4.551 1.427 2.411 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.350 2.827 4.558 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -2.437 0.726 3.956 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.378 1.131 2.252 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.129 2.657 1.458 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.867 2.412 5.193 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.097 3.079 2.747 1.00 0.00 H new ATOM 427 N GLN A 30 -2.717 3.976 1.516 1.00 0.00 N ATOM 428 CA GLN A 30 -2.256 5.149 0.783 1.00 0.00 C ATOM 429 C GLN A 30 -2.723 6.433 1.460 1.00 0.00 C ATOM 430 O GLN A 30 -2.094 7.483 1.323 1.00 0.00 O ATOM 431 CB GLN A 30 -2.763 5.106 -0.660 1.00 0.00 C ATOM 432 CG GLN A 30 -2.252 3.911 -1.449 1.00 0.00 C ATOM 433 CD GLN A 30 -2.955 3.749 -2.782 1.00 0.00 C ATOM 434 OE1 GLN A 30 -4.018 4.327 -3.011 1.00 0.00 O ATOM 435 NE2 GLN A 30 -2.364 2.959 -3.671 1.00 0.00 N ATOM 0 H GLN A 30 -3.013 3.199 0.926 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.166 5.138 0.779 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.853 5.087 -0.653 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.463 6.022 -1.169 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.181 4.023 -1.618 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.388 3.005 -0.858 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.483 2.500 -3.439 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.791 2.812 -4.586 1.00 0.00 H new ATOM 444 N ARG A 31 -3.829 6.342 2.191 1.00 0.00 N ATOM 445 CA ARG A 31 -4.381 7.497 2.889 1.00 0.00 C ATOM 446 C ARG A 31 -3.368 8.072 3.874 1.00 0.00 C ATOM 447 O ARG A 31 -3.038 9.257 3.820 1.00 0.00 O ATOM 448 CB ARG A 31 -5.663 7.109 3.627 1.00 0.00 C ATOM 449 CG ARG A 31 -6.732 6.518 2.723 1.00 0.00 C ATOM 450 CD ARG A 31 -7.961 6.097 3.513 1.00 0.00 C ATOM 451 NE ARG A 31 -9.127 5.911 2.654 1.00 0.00 N ATOM 452 CZ ARG A 31 -9.904 6.908 2.244 1.00 0.00 C ATOM 453 NH1 ARG A 31 -9.639 8.154 2.612 1.00 0.00 N ATOM 454 NH2 ARG A 31 -10.948 6.659 1.463 1.00 0.00 N ATOM 0 H ARG A 31 -4.361 5.480 2.315 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.614 8.261 2.147 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.419 6.387 4.407 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.067 7.991 4.124 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -7.017 7.251 1.968 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.326 5.656 2.193 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.750 5.169 4.044 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.183 6.852 4.267 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.358 4.964 2.352 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -8.837 8.349 3.211 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -10.237 8.917 2.296 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.154 5.702 1.177 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -11.544 7.425 1.149 1.00 0.00 H new ATOM 468 N ILE A 32 -2.879 7.225 4.774 1.00 0.00 N ATOM 469 CA ILE A 32 -1.903 7.649 5.770 1.00 0.00 C ATOM 470 C ILE A 32 -0.929 8.667 5.187 1.00 0.00 C ATOM 471 O ILE A 32 -0.423 9.536 5.898 1.00 0.00 O ATOM 472 CB ILE A 32 -1.109 6.453 6.325 1.00 0.00 C ATOM 473 CG1 ILE A 32 -0.035 6.018 5.325 1.00 0.00 C ATOM 474 CG2 ILE A 32 -2.045 5.296 6.642 1.00 0.00 C ATOM 475 CD1 ILE A 32 0.851 4.903 5.836 1.00 0.00 C ATOM 0 H ILE A 32 -3.143 6.242 4.834 1.00 0.00 H new ATOM 0 HA ILE A 32 -2.463 8.111 6.583 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.617 6.760 7.248 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.518 5.694 4.403 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.586 6.878 5.074 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.468 4.458 7.033 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -2.776 5.613 7.386 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.563 4.987 5.734 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.588 4.646 5.075 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.362 5.230 6.741 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.241 4.028 6.060 1.00 0.00 H new ATOM 487 N HIS A 33 -0.670 8.553 3.888 1.00 0.00 N ATOM 488 CA HIS A 33 0.243 9.465 3.208 1.00 0.00 C ATOM 489 C HIS A 33 -0.458 10.774 2.857 1.00 0.00 C ATOM 490 O HIS A 33 0.017 11.857 3.202 1.00 0.00 O ATOM 491 CB HIS A 33 0.797 8.814 1.941 1.00 0.00 C ATOM 492 CG HIS A 33 1.552 7.546 2.199 1.00 0.00 C ATOM 493 ND1 HIS A 33 2.616 7.469 3.073 1.00 0.00 N ATOM 494 CD2 HIS A 33 1.390 6.301 1.694 1.00 0.00 C ATOM 495 CE1 HIS A 33 3.077 6.231 3.093 1.00 0.00 C ATOM 496 NE2 HIS A 33 2.350 5.502 2.265 1.00 0.00 N ATOM 0 H HIS A 33 -1.079 7.839 3.286 1.00 0.00 H new ATOM 0 HA HIS A 33 1.068 9.686 3.885 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -0.028 8.604 1.260 1.00 0.00 H new ATOM 0 HB3 HIS A 33 1.454 9.522 1.436 1.00 0.00 H new ATOM 0 HD1 HIS A 33 2.989 8.246 3.619 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.645 5.993 0.976 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.907 5.875 3.685 1.00 0.00 H new ATOM 504 N THR A 34 -1.590 10.668 2.169 1.00 0.00 N ATOM 505 CA THR A 34 -2.355 11.842 1.769 1.00 0.00 C ATOM 506 C THR A 34 -3.854 11.578 1.857 1.00 0.00 C ATOM 507 O THR A 34 -4.335 10.529 1.432 1.00 0.00 O ATOM 508 CB THR A 34 -2.005 12.279 0.334 1.00 0.00 C ATOM 509 OG1 THR A 34 -2.773 13.433 -0.027 1.00 0.00 O ATOM 510 CG2 THR A 34 -2.274 11.155 -0.654 1.00 0.00 C ATOM 0 H THR A 34 -1.998 9.780 1.877 1.00 0.00 H new ATOM 0 HA THR A 34 -2.089 12.643 2.459 1.00 0.00 H new ATOM 0 HB THR A 34 -0.943 12.524 0.300 1.00 0.00 H new ATOM 0 HG1 THR A 34 -2.544 13.706 -0.940 1.00 0.00 H new ATOM 0 HG21 THR A 34 -2.019 11.487 -1.661 1.00 0.00 H new ATOM 0 HG22 THR A 34 -1.667 10.288 -0.393 1.00 0.00 H new ATOM 0 HG23 THR A 34 -3.329 10.883 -0.617 1.00 0.00 H new ATOM 518 N GLY A 35 -4.588 12.539 2.412 1.00 0.00 N ATOM 519 CA GLY A 35 -6.025 12.390 2.545 1.00 0.00 C ATOM 520 C GLY A 35 -6.644 13.478 3.399 1.00 0.00 C ATOM 521 O GLY A 35 -7.049 14.522 2.888 1.00 0.00 O ATOM 0 H GLY A 35 -4.213 13.417 2.771 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.482 12.405 1.555 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.247 11.417 2.984 1.00 0.00 H new ATOM 525 N GLU A 36 -6.719 13.234 4.704 1.00 0.00 N ATOM 526 CA GLU A 36 -7.295 14.201 5.630 1.00 0.00 C ATOM 527 C GLU A 36 -6.749 15.601 5.364 1.00 0.00 C ATOM 528 O GLU A 36 -7.509 16.542 5.137 1.00 0.00 O ATOM 529 CB GLU A 36 -7.003 13.793 7.076 1.00 0.00 C ATOM 530 CG GLU A 36 -8.049 12.866 7.670 1.00 0.00 C ATOM 531 CD GLU A 36 -9.465 13.352 7.428 1.00 0.00 C ATOM 532 OE1 GLU A 36 -9.917 14.252 8.167 1.00 0.00 O ATOM 533 OE2 GLU A 36 -10.120 12.833 6.500 1.00 0.00 O ATOM 0 H GLU A 36 -6.388 12.375 5.143 1.00 0.00 H new ATOM 0 HA GLU A 36 -8.374 14.215 5.476 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -6.030 13.303 7.117 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -6.934 14.690 7.691 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.932 11.871 7.241 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -7.879 12.773 8.743 1.00 0.00 H new ATOM 540 N ASN A 37 -5.427 15.730 5.396 1.00 0.00 N ATOM 541 CA ASN A 37 -4.778 17.014 5.160 1.00 0.00 C ATOM 542 C ASN A 37 -4.997 17.478 3.723 1.00 0.00 C ATOM 543 O ASN A 37 -4.954 16.692 2.777 1.00 0.00 O ATOM 544 CB ASN A 37 -3.280 16.914 5.452 1.00 0.00 C ATOM 545 CG ASN A 37 -2.598 18.269 5.446 1.00 0.00 C ATOM 546 OD1 ASN A 37 -2.511 18.927 4.409 1.00 0.00 O ATOM 547 ND2 ASN A 37 -2.108 18.690 6.606 1.00 0.00 N ATOM 0 H ASN A 37 -4.784 14.961 5.583 1.00 0.00 H new ATOM 0 HA ASN A 37 -5.224 17.747 5.832 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -3.133 16.440 6.423 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -2.810 16.270 4.709 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -1.636 19.593 6.663 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -2.203 18.111 7.440 1.00 0.00 H new ATOM 554 N PRO A 38 -5.237 18.787 3.554 1.00 0.00 N ATOM 555 CA PRO A 38 -5.466 19.386 2.235 1.00 0.00 C ATOM 556 C PRO A 38 -4.203 19.407 1.381 1.00 0.00 C ATOM 557 O PRO A 38 -3.095 19.235 1.889 1.00 0.00 O ATOM 558 CB PRO A 38 -5.911 20.813 2.567 1.00 0.00 C ATOM 559 CG PRO A 38 -5.315 21.095 3.902 1.00 0.00 C ATOM 560 CD PRO A 38 -5.302 19.783 4.636 1.00 0.00 C ATOM 0 HA PRO A 38 -6.194 18.822 1.652 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -5.558 21.522 1.818 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -6.998 20.893 2.594 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -4.306 21.496 3.802 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -5.902 21.838 4.442 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -4.445 19.706 5.305 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -6.196 19.655 5.246 1.00 0.00 H new ATOM 568 N SER A 39 -4.378 19.620 0.080 1.00 0.00 N ATOM 569 CA SER A 39 -3.252 19.660 -0.845 1.00 0.00 C ATOM 570 C SER A 39 -2.449 20.945 -0.668 1.00 0.00 C ATOM 571 O SER A 39 -1.251 20.908 -0.390 1.00 0.00 O ATOM 572 CB SER A 39 -3.747 19.549 -2.289 1.00 0.00 C ATOM 573 OG SER A 39 -4.143 18.223 -2.592 1.00 0.00 O ATOM 0 H SER A 39 -5.288 19.767 -0.356 1.00 0.00 H new ATOM 0 HA SER A 39 -2.602 18.813 -0.625 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.587 20.227 -2.442 1.00 0.00 H new ATOM 0 HB3 SER A 39 -2.957 19.861 -2.972 1.00 0.00 H new ATOM 0 HG SER A 39 -4.457 18.179 -3.519 1.00 0.00 H new ATOM 579 N GLY A 40 -3.118 22.082 -0.833 1.00 0.00 N ATOM 580 CA GLY A 40 -2.452 23.363 -0.688 1.00 0.00 C ATOM 581 C GLY A 40 -3.388 24.451 -0.201 1.00 0.00 C ATOM 582 O GLY A 40 -4.462 24.181 0.336 1.00 0.00 O ATOM 0 H GLY A 40 -4.110 22.139 -1.065 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -1.623 23.261 0.012 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.025 23.658 -1.647 1.00 0.00 H new ATOM 586 N PRO A 41 -2.979 25.715 -0.386 1.00 0.00 N ATOM 587 CA PRO A 41 -3.774 26.873 0.033 1.00 0.00 C ATOM 588 C PRO A 41 -5.029 27.052 -0.814 1.00 0.00 C ATOM 589 O PRO A 41 -4.970 27.019 -2.043 1.00 0.00 O ATOM 590 CB PRO A 41 -2.818 28.052 -0.172 1.00 0.00 C ATOM 591 CG PRO A 41 -1.870 27.592 -1.224 1.00 0.00 C ATOM 592 CD PRO A 41 -1.710 26.111 -1.019 1.00 0.00 C ATOM 0 HA PRO A 41 -4.134 26.771 1.057 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -3.355 28.947 -0.487 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.294 28.302 0.751 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.257 27.808 -2.220 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -0.912 28.104 -1.136 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -1.552 25.589 -1.963 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -0.855 25.884 -0.382 1.00 0.00 H new ATOM 600 N SER A 42 -6.164 27.242 -0.149 1.00 0.00 N ATOM 601 CA SER A 42 -7.435 27.422 -0.841 1.00 0.00 C ATOM 602 C SER A 42 -8.434 28.163 0.043 1.00 0.00 C ATOM 603 O SER A 42 -8.528 27.907 1.243 1.00 0.00 O ATOM 604 CB SER A 42 -8.011 26.067 -1.256 1.00 0.00 C ATOM 605 OG SER A 42 -8.121 25.197 -0.143 1.00 0.00 O ATOM 0 H SER A 42 -6.229 27.275 0.868 1.00 0.00 H new ATOM 0 HA SER A 42 -7.253 28.020 -1.734 1.00 0.00 H new ATOM 0 HB2 SER A 42 -8.992 26.209 -1.709 1.00 0.00 H new ATOM 0 HB3 SER A 42 -7.372 25.614 -2.014 1.00 0.00 H new ATOM 0 HG SER A 42 -8.493 24.339 -0.434 1.00 0.00 H new ATOM 611 N SER A 43 -9.180 29.083 -0.561 1.00 0.00 N ATOM 612 CA SER A 43 -10.170 29.865 0.170 1.00 0.00 C ATOM 613 C SER A 43 -11.570 29.293 -0.031 1.00 0.00 C ATOM 614 O SER A 43 -12.239 29.591 -1.019 1.00 0.00 O ATOM 615 CB SER A 43 -10.134 31.326 -0.284 1.00 0.00 C ATOM 616 OG SER A 43 -10.779 32.167 0.656 1.00 0.00 O ATOM 0 H SER A 43 -9.117 29.305 -1.555 1.00 0.00 H new ATOM 0 HA SER A 43 -9.925 29.815 1.231 1.00 0.00 H new ATOM 0 HB2 SER A 43 -9.100 31.645 -0.413 1.00 0.00 H new ATOM 0 HB3 SER A 43 -10.620 31.421 -1.255 1.00 0.00 H new ATOM 0 HG SER A 43 -10.741 33.095 0.344 1.00 0.00 H new ATOM 622 N GLY A 44 -12.007 28.467 0.916 1.00 0.00 N ATOM 623 CA GLY A 44 -13.324 27.866 0.825 1.00 0.00 C ATOM 624 C GLY A 44 -13.423 26.853 -0.298 1.00 0.00 C ATOM 625 O GLY A 44 -12.954 27.133 -1.400 1.00 0.00 O ATOM 0 H GLY A 44 -11.472 28.204 1.744 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -13.564 27.380 1.771 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -14.067 28.648 0.671 1.00 0.00 H new TER 629 GLY A 44 HETATM 630 ZN ZN A 201 2.152 3.890 1.267 1.00 0.00 ZN