USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 319 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 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 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 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= -0.0427 USER MOD Single : A 11 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0365) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.77) USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 36 MET CE :methyl -175:sc= -0.0144 (180deg=-0.108) USER MOD Single : A 38 GLN : amide:sc= -0.0221 K(o=-0.022,f=-0.68) USER MOD Single : A 39 LYS NZ :NH3+ 157:sc= -0.136 (180deg=-0.804) USER MOD Single : A 40 ASN : amide:sc= -0.456 X(o=-0.46,f=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.841 -11.637 -22.975 1.00 0.00 N ATOM 2 CA GLY A 1 -9.514 -11.370 -21.586 1.00 0.00 C ATOM 3 C GLY A 1 -10.663 -11.687 -20.649 1.00 0.00 C ATOM 4 O GLY A 1 -10.746 -12.790 -20.109 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.024 -11.404 -23.575 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.079 -12.643 -23.088 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.655 -11.055 -23.258 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.643 -11.960 -21.301 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.238 -10.321 -21.476 1.00 0.00 H new ATOM 8 N SER A 2 -11.550 -10.717 -20.453 1.00 0.00 N ATOM 9 CA SER A 2 -12.696 -10.896 -19.570 1.00 0.00 C ATOM 10 C SER A 2 -13.924 -11.343 -20.358 1.00 0.00 C ATOM 11 O SER A 2 -14.405 -10.629 -21.237 1.00 0.00 O ATOM 12 CB SER A 2 -13.001 -9.595 -18.825 1.00 0.00 C ATOM 13 OG SER A 2 -14.113 -9.750 -17.961 1.00 0.00 O ATOM 0 H SER A 2 -11.497 -9.799 -20.894 1.00 0.00 H new ATOM 0 HA SER A 2 -12.447 -11.672 -18.846 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.128 -9.290 -18.248 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.203 -8.800 -19.543 1.00 0.00 H new ATOM 0 HG SER A 2 -14.286 -8.905 -17.496 1.00 0.00 H new ATOM 19 N SER A 3 -14.425 -12.531 -20.035 1.00 0.00 N ATOM 20 CA SER A 3 -15.595 -13.078 -20.714 1.00 0.00 C ATOM 21 C SER A 3 -16.718 -13.358 -19.720 1.00 0.00 C ATOM 22 O SER A 3 -17.891 -13.133 -20.012 1.00 0.00 O ATOM 23 CB SER A 3 -15.225 -14.362 -21.459 1.00 0.00 C ATOM 24 OG SER A 3 -14.859 -15.389 -20.554 1.00 0.00 O ATOM 0 H SER A 3 -14.040 -13.133 -19.308 1.00 0.00 H new ATOM 0 HA SER A 3 -15.946 -12.338 -21.433 1.00 0.00 H new ATOM 0 HB2 SER A 3 -16.069 -14.691 -22.065 1.00 0.00 H new ATOM 0 HB3 SER A 3 -14.400 -14.164 -22.143 1.00 0.00 H new ATOM 0 HG SER A 3 -14.629 -16.199 -21.055 1.00 0.00 H new ATOM 30 N GLY A 4 -16.348 -13.853 -18.542 1.00 0.00 N ATOM 31 CA GLY A 4 -17.335 -14.157 -17.522 1.00 0.00 C ATOM 32 C GLY A 4 -17.846 -12.914 -16.821 1.00 0.00 C ATOM 33 O GLY A 4 -18.277 -11.961 -17.469 1.00 0.00 O ATOM 0 H GLY A 4 -15.383 -14.049 -18.276 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -18.173 -14.684 -17.978 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.897 -14.831 -16.786 1.00 0.00 H new ATOM 37 N SER A 5 -17.799 -12.925 -15.493 1.00 0.00 N ATOM 38 CA SER A 5 -18.267 -11.792 -14.703 1.00 0.00 C ATOM 39 C SER A 5 -17.098 -11.087 -14.020 1.00 0.00 C ATOM 40 O SER A 5 -17.028 -9.859 -13.996 1.00 0.00 O ATOM 41 CB SER A 5 -19.279 -12.257 -13.655 1.00 0.00 C ATOM 42 OG SER A 5 -20.446 -12.778 -14.269 1.00 0.00 O ATOM 0 H SER A 5 -17.442 -13.705 -14.942 1.00 0.00 H new ATOM 0 HA SER A 5 -18.752 -11.086 -15.377 1.00 0.00 H new ATOM 0 HB2 SER A 5 -18.826 -13.019 -13.021 1.00 0.00 H new ATOM 0 HB3 SER A 5 -19.547 -11.422 -13.008 1.00 0.00 H new ATOM 0 HG SER A 5 -21.077 -13.070 -13.578 1.00 0.00 H new ATOM 48 N SER A 6 -16.183 -11.875 -13.464 1.00 0.00 N ATOM 49 CA SER A 6 -15.019 -11.328 -12.777 1.00 0.00 C ATOM 50 C SER A 6 -15.436 -10.269 -11.761 1.00 0.00 C ATOM 51 O SER A 6 -14.842 -9.195 -11.687 1.00 0.00 O ATOM 52 CB SER A 6 -14.041 -10.725 -13.787 1.00 0.00 C ATOM 53 OG SER A 6 -13.348 -11.739 -14.494 1.00 0.00 O ATOM 0 H SER A 6 -16.225 -12.894 -13.476 1.00 0.00 H new ATOM 0 HA SER A 6 -14.526 -12.142 -12.246 1.00 0.00 H new ATOM 0 HB2 SER A 6 -14.583 -10.093 -14.490 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.327 -10.085 -13.269 1.00 0.00 H new ATOM 0 HG SER A 6 -12.731 -11.328 -15.134 1.00 0.00 H new ATOM 59 N GLY A 7 -16.465 -10.582 -10.978 1.00 0.00 N ATOM 60 CA GLY A 7 -16.945 -9.648 -9.976 1.00 0.00 C ATOM 61 C GLY A 7 -17.109 -10.293 -8.614 1.00 0.00 C ATOM 62 O GLY A 7 -16.352 -10.004 -7.688 1.00 0.00 O ATOM 0 H GLY A 7 -16.974 -11.465 -11.020 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.248 -8.814 -9.898 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.902 -9.235 -10.297 1.00 0.00 H new ATOM 66 N SER A 8 -18.103 -11.167 -8.491 1.00 0.00 N ATOM 67 CA SER A 8 -18.368 -11.851 -7.230 1.00 0.00 C ATOM 68 C SER A 8 -17.066 -12.276 -6.558 1.00 0.00 C ATOM 69 O SER A 8 -16.786 -11.890 -5.423 1.00 0.00 O ATOM 70 CB SER A 8 -19.257 -13.074 -7.466 1.00 0.00 C ATOM 71 OG SER A 8 -18.725 -13.902 -8.486 1.00 0.00 O ATOM 0 H SER A 8 -18.738 -11.418 -9.249 1.00 0.00 H new ATOM 0 HA SER A 8 -18.887 -11.156 -6.570 1.00 0.00 H new ATOM 0 HB2 SER A 8 -19.349 -13.644 -6.542 1.00 0.00 H new ATOM 0 HB3 SER A 8 -20.260 -12.750 -7.742 1.00 0.00 H new ATOM 0 HG SER A 8 -19.310 -14.677 -8.617 1.00 0.00 H new ATOM 77 N ARG A 9 -16.274 -13.073 -7.268 1.00 0.00 N ATOM 78 CA ARG A 9 -15.002 -13.552 -6.741 1.00 0.00 C ATOM 79 C ARG A 9 -14.232 -12.420 -6.068 1.00 0.00 C ATOM 80 O ARG A 9 -14.313 -11.266 -6.487 1.00 0.00 O ATOM 81 CB ARG A 9 -14.158 -14.161 -7.862 1.00 0.00 C ATOM 82 CG ARG A 9 -14.784 -15.393 -8.495 1.00 0.00 C ATOM 83 CD ARG A 9 -14.571 -16.630 -7.637 1.00 0.00 C ATOM 84 NE ARG A 9 -13.191 -17.103 -7.692 1.00 0.00 N ATOM 85 CZ ARG A 9 -12.687 -18.000 -6.852 1.00 0.00 C ATOM 86 NH1 ARG A 9 -13.446 -18.518 -5.896 1.00 0.00 N ATOM 87 NH2 ARG A 9 -11.421 -18.381 -6.966 1.00 0.00 N ATOM 0 H ARG A 9 -16.491 -13.400 -8.209 1.00 0.00 H new ATOM 0 HA ARG A 9 -15.212 -14.319 -5.996 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -13.997 -13.408 -8.634 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.178 -14.425 -7.465 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -15.852 -15.227 -8.637 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -14.352 -15.555 -9.483 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -14.836 -16.405 -6.604 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -15.240 -17.423 -7.972 1.00 0.00 H new ATOM 0 HE ARG A 9 -12.580 -16.724 -8.415 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -14.420 -18.228 -5.804 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -13.056 -19.207 -5.252 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -10.833 -17.985 -7.700 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -11.036 -19.070 -6.320 1.00 0.00 H new ATOM 101 N GLU A 10 -13.485 -12.759 -5.021 1.00 0.00 N ATOM 102 CA GLU A 10 -12.702 -11.771 -4.290 1.00 0.00 C ATOM 103 C GLU A 10 -11.276 -11.699 -4.829 1.00 0.00 C ATOM 104 O GLU A 10 -10.570 -12.706 -4.887 1.00 0.00 O ATOM 105 CB GLU A 10 -12.678 -12.109 -2.797 1.00 0.00 C ATOM 106 CG GLU A 10 -13.967 -11.755 -2.073 1.00 0.00 C ATOM 107 CD GLU A 10 -13.794 -11.705 -0.567 1.00 0.00 C ATOM 108 OE1 GLU A 10 -13.560 -12.772 0.038 1.00 0.00 O ATOM 109 OE2 GLU A 10 -13.894 -10.600 0.005 1.00 0.00 O ATOM 0 H GLU A 10 -13.406 -13.710 -4.661 1.00 0.00 H new ATOM 0 HA GLU A 10 -13.174 -10.798 -4.428 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.485 -13.175 -2.677 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.849 -11.580 -2.326 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -14.324 -10.788 -2.426 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -14.733 -12.489 -2.323 1.00 0.00 H new ATOM 116 N LYS A 11 -10.858 -10.501 -5.223 1.00 0.00 N ATOM 117 CA LYS A 11 -9.517 -10.295 -5.757 1.00 0.00 C ATOM 118 C LYS A 11 -8.816 -9.147 -5.038 1.00 0.00 C ATOM 119 O LYS A 11 -9.231 -7.992 -5.141 1.00 0.00 O ATOM 120 CB LYS A 11 -9.582 -10.008 -7.258 1.00 0.00 C ATOM 121 CG LYS A 11 -9.904 -11.231 -8.099 1.00 0.00 C ATOM 122 CD LYS A 11 -9.353 -11.100 -9.508 1.00 0.00 C ATOM 123 CE LYS A 11 -7.855 -11.360 -9.548 1.00 0.00 C ATOM 124 NZ LYS A 11 -7.540 -12.811 -9.438 1.00 0.00 N ATOM 0 H LYS A 11 -11.429 -9.657 -5.182 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.943 -11.207 -5.593 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -10.337 -9.243 -7.441 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.626 -9.596 -7.582 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.486 -12.119 -7.625 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.984 -11.370 -8.141 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.863 -11.804 -10.166 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.560 -10.100 -9.889 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.443 -10.969 -10.478 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.371 -10.821 -8.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.521 -12.957 -9.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.803 -13.153 -8.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.075 -13.338 -10.158 1.00 0.00 H new ATOM 138 N SER A 12 -7.751 -9.471 -4.312 1.00 0.00 N ATOM 139 CA SER A 12 -6.993 -8.467 -3.575 1.00 0.00 C ATOM 140 C SER A 12 -6.011 -7.745 -4.493 1.00 0.00 C ATOM 141 O SER A 12 -5.819 -8.135 -5.645 1.00 0.00 O ATOM 142 CB SER A 12 -6.240 -9.117 -2.413 1.00 0.00 C ATOM 143 OG SER A 12 -7.134 -9.758 -1.520 1.00 0.00 O ATOM 0 H SER A 12 -7.393 -10.422 -4.218 1.00 0.00 H new ATOM 0 HA SER A 12 -7.697 -7.735 -3.178 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.525 -9.843 -2.800 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.667 -8.360 -1.878 1.00 0.00 H new ATOM 0 HG SER A 12 -6.628 -10.167 -0.787 1.00 0.00 H new ATOM 149 N HIS A 13 -5.392 -6.690 -3.974 1.00 0.00 N ATOM 150 CA HIS A 13 -4.428 -5.912 -4.746 1.00 0.00 C ATOM 151 C HIS A 13 -3.100 -5.803 -4.004 1.00 0.00 C ATOM 152 O HIS A 13 -2.842 -4.814 -3.317 1.00 0.00 O ATOM 153 CB HIS A 13 -4.982 -4.517 -5.034 1.00 0.00 C ATOM 154 CG HIS A 13 -6.102 -4.510 -6.028 1.00 0.00 C ATOM 155 ND1 HIS A 13 -5.956 -4.939 -7.330 1.00 0.00 N ATOM 156 CD2 HIS A 13 -7.394 -4.125 -5.903 1.00 0.00 C ATOM 157 CE1 HIS A 13 -7.109 -4.816 -7.964 1.00 0.00 C ATOM 158 NE2 HIS A 13 -7.998 -4.325 -7.120 1.00 0.00 N ATOM 0 H HIS A 13 -5.540 -6.354 -3.023 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.254 -6.427 -5.691 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -5.332 -4.075 -4.101 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -4.175 -3.884 -5.404 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -7.862 -3.733 -5.012 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -7.293 -5.073 -8.997 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -8.975 -4.127 -7.337 1.00 0.00 H new ATOM 166 N GLN A 14 -2.262 -6.824 -4.146 1.00 0.00 N ATOM 167 CA GLN A 14 -0.961 -6.842 -3.488 1.00 0.00 C ATOM 168 C GLN A 14 -0.112 -5.654 -3.927 1.00 0.00 C ATOM 169 O GLN A 14 -0.134 -5.259 -5.094 1.00 0.00 O ATOM 170 CB GLN A 14 -0.228 -8.149 -3.795 1.00 0.00 C ATOM 171 CG GLN A 14 0.930 -8.434 -2.852 1.00 0.00 C ATOM 172 CD GLN A 14 1.600 -9.764 -3.136 1.00 0.00 C ATOM 173 OE1 GLN A 14 1.450 -10.329 -4.220 1.00 0.00 O ATOM 174 NE2 GLN A 14 2.346 -10.271 -2.161 1.00 0.00 N ATOM 0 H GLN A 14 -2.460 -7.650 -4.711 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.125 -6.770 -2.413 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.938 -8.974 -3.745 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.148 -8.114 -4.818 1.00 0.00 H new ATOM 0 HG2 GLN A 14 1.667 -7.635 -2.936 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.567 -8.426 -1.824 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.442 -9.768 -1.279 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.822 -11.163 -2.295 1.00 0.00 H new ATOM 183 N CYS A 15 0.636 -5.087 -2.986 1.00 0.00 N ATOM 184 CA CYS A 15 1.492 -3.943 -3.275 1.00 0.00 C ATOM 185 C CYS A 15 2.831 -4.397 -3.850 1.00 0.00 C ATOM 186 O CYS A 15 3.557 -5.168 -3.223 1.00 0.00 O ATOM 187 CB CYS A 15 1.722 -3.118 -2.007 1.00 0.00 C ATOM 188 SG CYS A 15 2.857 -1.711 -2.231 1.00 0.00 S ATOM 0 H CYS A 15 0.666 -5.402 -2.016 1.00 0.00 H new ATOM 0 HA CYS A 15 0.989 -3.323 -4.017 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.762 -2.744 -1.651 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.118 -3.770 -1.229 1.00 0.00 H new ATOM 193 N ARG A 16 3.149 -3.913 -5.046 1.00 0.00 N ATOM 194 CA ARG A 16 4.399 -4.269 -5.706 1.00 0.00 C ATOM 195 C ARG A 16 5.450 -3.181 -5.505 1.00 0.00 C ATOM 196 O ARG A 16 6.159 -2.810 -6.440 1.00 0.00 O ATOM 197 CB ARG A 16 4.165 -4.497 -7.201 1.00 0.00 C ATOM 198 CG ARG A 16 5.317 -5.202 -7.897 1.00 0.00 C ATOM 199 CD ARG A 16 4.963 -5.564 -9.332 1.00 0.00 C ATOM 200 NE ARG A 16 4.613 -4.387 -10.122 1.00 0.00 N ATOM 201 CZ ARG A 16 4.532 -4.389 -11.448 1.00 0.00 C ATOM 202 NH1 ARG A 16 4.776 -5.501 -12.128 1.00 0.00 N ATOM 203 NH2 ARG A 16 4.208 -3.278 -12.096 1.00 0.00 N ATOM 0 H ARG A 16 2.558 -3.273 -5.578 1.00 0.00 H new ATOM 0 HA ARG A 16 4.766 -5.192 -5.258 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.257 -5.086 -7.332 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.994 -3.535 -7.684 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.197 -4.559 -7.889 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.578 -6.106 -7.346 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.807 -6.074 -9.796 1.00 0.00 H new ATOM 0 HD3 ARG A 16 4.127 -6.264 -9.334 1.00 0.00 H new ATOM 0 HE ARG A 16 4.420 -3.515 -9.629 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.026 -6.357 -11.633 1.00 0.00 H new ATOM 0 HH12 ARG A 16 4.713 -5.500 -13.146 1.00 0.00 H new ATOM 0 HH21 ARG A 16 4.021 -2.421 -11.576 1.00 0.00 H new ATOM 0 HH22 ARG A 16 4.146 -3.281 -13.114 1.00 0.00 H new ATOM 217 N GLU A 17 5.542 -2.674 -4.280 1.00 0.00 N ATOM 218 CA GLU A 17 6.505 -1.627 -3.957 1.00 0.00 C ATOM 219 C GLU A 17 7.267 -1.964 -2.679 1.00 0.00 C ATOM 220 O GLU A 17 8.453 -1.659 -2.551 1.00 0.00 O ATOM 221 CB GLU A 17 5.795 -0.281 -3.801 1.00 0.00 C ATOM 222 CG GLU A 17 5.690 0.506 -5.096 1.00 0.00 C ATOM 223 CD GLU A 17 7.042 0.768 -5.731 1.00 0.00 C ATOM 224 OE1 GLU A 17 8.045 0.818 -4.988 1.00 0.00 O ATOM 225 OE2 GLU A 17 7.097 0.924 -6.968 1.00 0.00 O ATOM 0 H GLU A 17 4.962 -2.971 -3.495 1.00 0.00 H new ATOM 0 HA GLU A 17 7.219 -1.560 -4.778 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.793 -0.452 -3.407 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.329 0.319 -3.064 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.062 -0.041 -5.799 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.195 1.457 -4.900 1.00 0.00 H new ATOM 232 N CYS A 18 6.577 -2.595 -1.734 1.00 0.00 N ATOM 233 CA CYS A 18 7.186 -2.973 -0.465 1.00 0.00 C ATOM 234 C CYS A 18 6.860 -4.422 -0.116 1.00 0.00 C ATOM 235 O CYS A 18 7.745 -5.203 0.231 1.00 0.00 O ATOM 236 CB CYS A 18 6.704 -2.046 0.652 1.00 0.00 C ATOM 237 SG CYS A 18 4.891 -1.952 0.809 1.00 0.00 S ATOM 0 H CYS A 18 5.595 -2.855 -1.824 1.00 0.00 H new ATOM 0 HA CYS A 18 8.267 -2.877 -0.566 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.123 -2.387 1.599 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.095 -1.044 0.473 1.00 0.00 H new ATOM 242 N GLY A 19 5.581 -4.774 -0.210 1.00 0.00 N ATOM 243 CA GLY A 19 5.160 -6.128 0.099 1.00 0.00 C ATOM 244 C GLY A 19 4.011 -6.167 1.087 1.00 0.00 C ATOM 245 O GLY A 19 4.205 -6.476 2.262 1.00 0.00 O ATOM 0 H GLY A 19 4.829 -4.146 -0.495 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.861 -6.631 -0.821 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.005 -6.684 0.507 1.00 0.00 H new ATOM 249 N GLU A 20 2.811 -5.851 0.609 1.00 0.00 N ATOM 250 CA GLU A 20 1.627 -5.848 1.460 1.00 0.00 C ATOM 251 C GLU A 20 0.426 -6.434 0.724 1.00 0.00 C ATOM 252 O GLU A 20 0.493 -6.707 -0.475 1.00 0.00 O ATOM 253 CB GLU A 20 1.310 -4.426 1.926 1.00 0.00 C ATOM 254 CG GLU A 20 2.171 -3.959 3.088 1.00 0.00 C ATOM 255 CD GLU A 20 2.248 -4.981 4.205 1.00 0.00 C ATOM 256 OE1 GLU A 20 1.213 -5.610 4.507 1.00 0.00 O ATOM 257 OE2 GLU A 20 3.346 -5.153 4.776 1.00 0.00 O ATOM 0 H GLU A 20 2.634 -5.594 -0.362 1.00 0.00 H new ATOM 0 HA GLU A 20 1.836 -6.470 2.331 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.442 -3.741 1.089 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.261 -4.374 2.218 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.177 -3.745 2.727 1.00 0.00 H new ATOM 0 HG3 GLU A 20 1.768 -3.026 3.482 1.00 0.00 H new ATOM 264 N ILE A 21 -0.671 -6.624 1.449 1.00 0.00 N ATOM 265 CA ILE A 21 -1.886 -7.176 0.865 1.00 0.00 C ATOM 266 C ILE A 21 -3.129 -6.540 1.478 1.00 0.00 C ATOM 267 O ILE A 21 -3.427 -6.742 2.655 1.00 0.00 O ATOM 268 CB ILE A 21 -1.959 -8.703 1.054 1.00 0.00 C ATOM 269 CG1 ILE A 21 -0.734 -9.374 0.429 1.00 0.00 C ATOM 270 CG2 ILE A 21 -3.240 -9.252 0.444 1.00 0.00 C ATOM 271 CD1 ILE A 21 -0.556 -10.817 0.848 1.00 0.00 C ATOM 0 H ILE A 21 -0.743 -6.404 2.442 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.853 -6.951 -0.201 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.966 -8.923 2.122 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.818 -9.327 -0.657 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.158 -8.812 0.704 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -3.277 -10.332 0.586 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.101 -8.793 0.930 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.262 -9.025 -0.622 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.331 -11.229 0.367 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.440 -10.870 1.930 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -1.431 -11.393 0.549 1.00 0.00 H new ATOM 283 N PHE A 22 -3.853 -5.771 0.671 1.00 0.00 N ATOM 284 CA PHE A 22 -5.065 -5.105 1.133 1.00 0.00 C ATOM 285 C PHE A 22 -6.308 -5.767 0.544 1.00 0.00 C ATOM 286 O PHE A 22 -6.209 -6.698 -0.255 1.00 0.00 O ATOM 287 CB PHE A 22 -5.034 -3.623 0.755 1.00 0.00 C ATOM 288 CG PHE A 22 -3.774 -2.923 1.176 1.00 0.00 C ATOM 289 CD1 PHE A 22 -3.467 -2.769 2.519 1.00 0.00 C ATOM 290 CD2 PHE A 22 -2.896 -2.420 0.230 1.00 0.00 C ATOM 291 CE1 PHE A 22 -2.308 -2.125 2.908 1.00 0.00 C ATOM 292 CE2 PHE A 22 -1.735 -1.775 0.614 1.00 0.00 C ATOM 293 CZ PHE A 22 -1.441 -1.628 1.955 1.00 0.00 C ATOM 0 H PHE A 22 -3.621 -5.594 -0.306 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.108 -5.195 2.218 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.149 -3.529 -0.325 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.888 -3.122 1.211 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.141 -3.156 3.269 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.121 -2.533 -0.820 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.080 -2.010 3.957 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.059 -1.387 -0.134 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.535 -1.125 2.258 1.00 0.00 H new ATOM 303 N PHE A 23 -7.477 -5.278 0.945 1.00 0.00 N ATOM 304 CA PHE A 23 -8.740 -5.822 0.458 1.00 0.00 C ATOM 305 C PHE A 23 -9.567 -4.742 -0.232 1.00 0.00 C ATOM 306 O PHE A 23 -10.125 -4.965 -1.306 1.00 0.00 O ATOM 307 CB PHE A 23 -9.537 -6.430 1.614 1.00 0.00 C ATOM 308 CG PHE A 23 -8.711 -7.298 2.520 1.00 0.00 C ATOM 309 CD1 PHE A 23 -8.529 -8.642 2.237 1.00 0.00 C ATOM 310 CD2 PHE A 23 -8.117 -6.769 3.655 1.00 0.00 C ATOM 311 CE1 PHE A 23 -7.771 -9.443 3.070 1.00 0.00 C ATOM 312 CE2 PHE A 23 -7.357 -7.565 4.491 1.00 0.00 C ATOM 313 CZ PHE A 23 -7.183 -8.903 4.198 1.00 0.00 C ATOM 0 H PHE A 23 -7.576 -4.507 1.605 1.00 0.00 H new ATOM 0 HA PHE A 23 -8.515 -6.602 -0.269 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -9.982 -5.626 2.200 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -10.358 -7.020 1.208 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -8.985 -9.069 1.356 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -8.250 -5.723 3.889 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.638 -10.490 2.840 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.900 -7.141 5.373 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.588 -9.526 4.849 1.00 0.00 H new ATOM 323 N GLN A 24 -9.640 -3.571 0.393 1.00 0.00 N ATOM 324 CA GLN A 24 -10.400 -2.457 -0.160 1.00 0.00 C ATOM 325 C GLN A 24 -9.498 -1.531 -0.969 1.00 0.00 C ATOM 326 O GLN A 24 -8.444 -1.105 -0.496 1.00 0.00 O ATOM 327 CB GLN A 24 -11.083 -1.671 0.961 1.00 0.00 C ATOM 328 CG GLN A 24 -12.237 -2.417 1.610 1.00 0.00 C ATOM 329 CD GLN A 24 -13.030 -1.546 2.566 1.00 0.00 C ATOM 330 OE1 GLN A 24 -12.795 -0.342 2.667 1.00 0.00 O ATOM 331 NE2 GLN A 24 -13.977 -2.153 3.272 1.00 0.00 N ATOM 0 H GLN A 24 -9.182 -3.370 1.282 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.162 -2.865 -0.825 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.344 -1.426 1.724 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.451 -0.727 0.559 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.902 -2.797 0.834 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.849 -3.282 2.149 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.137 -3.154 3.156 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.544 -1.619 3.930 1.00 0.00 H new ATOM 340 N TYR A 25 -9.917 -1.224 -2.192 1.00 0.00 N ATOM 341 CA TYR A 25 -9.146 -0.351 -3.068 1.00 0.00 C ATOM 342 C TYR A 25 -8.785 0.951 -2.360 1.00 0.00 C ATOM 343 O TYR A 25 -7.678 1.469 -2.512 1.00 0.00 O ATOM 344 CB TYR A 25 -9.933 -0.049 -4.344 1.00 0.00 C ATOM 345 CG TYR A 25 -9.148 0.739 -5.368 1.00 0.00 C ATOM 346 CD1 TYR A 25 -8.290 0.101 -6.256 1.00 0.00 C ATOM 347 CD2 TYR A 25 -9.262 2.121 -5.448 1.00 0.00 C ATOM 348 CE1 TYR A 25 -7.570 0.816 -7.193 1.00 0.00 C ATOM 349 CE2 TYR A 25 -8.547 2.845 -6.382 1.00 0.00 C ATOM 350 CZ TYR A 25 -7.702 2.188 -7.252 1.00 0.00 C ATOM 351 OH TYR A 25 -6.987 2.905 -8.184 1.00 0.00 O ATOM 0 H TYR A 25 -10.787 -1.567 -2.599 1.00 0.00 H new ATOM 0 HA TYR A 25 -8.223 -0.868 -3.332 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -10.257 -0.988 -4.792 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -10.833 0.507 -4.082 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.184 -0.973 -6.213 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -9.922 2.639 -4.768 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.908 0.304 -7.875 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.649 3.919 -6.431 1.00 0.00 H new ATOM 0 HH TYR A 25 -7.195 3.858 -8.093 1.00 0.00 H new ATOM 361 N VAL A 26 -9.728 1.475 -1.583 1.00 0.00 N ATOM 362 CA VAL A 26 -9.511 2.716 -0.848 1.00 0.00 C ATOM 363 C VAL A 26 -8.244 2.640 -0.004 1.00 0.00 C ATOM 364 O VAL A 26 -7.534 3.633 0.160 1.00 0.00 O ATOM 365 CB VAL A 26 -10.705 3.043 0.067 1.00 0.00 C ATOM 366 CG1 VAL A 26 -10.432 4.303 0.873 1.00 0.00 C ATOM 367 CG2 VAL A 26 -11.979 3.189 -0.752 1.00 0.00 C ATOM 0 H VAL A 26 -10.649 1.060 -1.446 1.00 0.00 H new ATOM 0 HA VAL A 26 -9.404 3.508 -1.589 1.00 0.00 H new ATOM 0 HB VAL A 26 -10.842 2.217 0.765 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.287 4.518 1.514 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -9.545 4.156 1.489 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -10.268 5.140 0.195 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.813 3.420 -0.089 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -11.856 3.995 -1.475 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -12.182 2.257 -1.279 1.00 0.00 H new ATOM 377 N SER A 27 -7.964 1.455 0.529 1.00 0.00 N ATOM 378 CA SER A 27 -6.784 1.250 1.360 1.00 0.00 C ATOM 379 C SER A 27 -5.509 1.361 0.529 1.00 0.00 C ATOM 380 O SER A 27 -4.497 1.890 0.991 1.00 0.00 O ATOM 381 CB SER A 27 -6.844 -0.119 2.040 1.00 0.00 C ATOM 382 OG SER A 27 -7.592 -0.058 3.242 1.00 0.00 O ATOM 0 H SER A 27 -8.539 0.622 0.400 1.00 0.00 H new ATOM 0 HA SER A 27 -6.769 2.027 2.124 1.00 0.00 H new ATOM 0 HB2 SER A 27 -7.295 -0.845 1.364 1.00 0.00 H new ATOM 0 HB3 SER A 27 -5.833 -0.467 2.254 1.00 0.00 H new ATOM 0 HG SER A 27 -7.617 -0.945 3.657 1.00 0.00 H new ATOM 388 N LEU A 28 -5.565 0.859 -0.699 1.00 0.00 N ATOM 389 CA LEU A 28 -4.416 0.901 -1.597 1.00 0.00 C ATOM 390 C LEU A 28 -4.118 2.332 -2.033 1.00 0.00 C ATOM 391 O LEU A 28 -3.030 2.853 -1.783 1.00 0.00 O ATOM 392 CB LEU A 28 -4.670 0.024 -2.824 1.00 0.00 C ATOM 393 CG LEU A 28 -3.445 -0.304 -3.679 1.00 0.00 C ATOM 394 CD1 LEU A 28 -2.508 -1.240 -2.933 1.00 0.00 C ATOM 395 CD2 LEU A 28 -3.870 -0.916 -5.006 1.00 0.00 C ATOM 0 H LEU A 28 -6.394 0.418 -1.096 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.550 0.517 -1.057 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.117 -0.913 -2.490 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.406 0.521 -3.455 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.910 0.623 -3.884 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.642 -1.462 -3.557 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.177 -0.764 -2.010 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.032 -2.166 -2.696 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.986 -1.143 -5.602 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.429 -1.834 -4.821 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.500 -0.210 -5.547 1.00 0.00 H new ATOM 407 N ILE A 29 -5.090 2.961 -2.683 1.00 0.00 N ATOM 408 CA ILE A 29 -4.933 4.333 -3.151 1.00 0.00 C ATOM 409 C ILE A 29 -4.333 5.219 -2.064 1.00 0.00 C ATOM 410 O ILE A 29 -3.657 6.205 -2.356 1.00 0.00 O ATOM 411 CB ILE A 29 -6.278 4.932 -3.601 1.00 0.00 C ATOM 412 CG1 ILE A 29 -6.044 6.170 -4.470 1.00 0.00 C ATOM 413 CG2 ILE A 29 -7.133 5.281 -2.392 1.00 0.00 C ATOM 414 CD1 ILE A 29 -7.282 6.632 -5.208 1.00 0.00 C ATOM 0 H ILE A 29 -5.995 2.543 -2.898 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.256 4.300 -4.005 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.810 4.189 -4.195 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.681 6.983 -3.841 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.259 5.953 -5.194 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.081 5.703 -2.726 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.323 4.380 -1.808 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.609 6.010 -1.774 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.043 7.513 -5.804 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.633 5.835 -5.863 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -8.062 6.881 -4.489 1.00 0.00 H new ATOM 426 N GLU A 30 -4.583 4.858 -0.809 1.00 0.00 N ATOM 427 CA GLU A 30 -4.066 5.620 0.322 1.00 0.00 C ATOM 428 C GLU A 30 -2.652 5.172 0.679 1.00 0.00 C ATOM 429 O GLU A 30 -1.753 5.995 0.852 1.00 0.00 O ATOM 430 CB GLU A 30 -4.985 5.462 1.535 1.00 0.00 C ATOM 431 CG GLU A 30 -4.653 6.406 2.678 1.00 0.00 C ATOM 432 CD GLU A 30 -4.500 7.844 2.221 1.00 0.00 C ATOM 433 OE1 GLU A 30 -5.440 8.370 1.589 1.00 0.00 O ATOM 434 OE2 GLU A 30 -3.439 8.443 2.496 1.00 0.00 O ATOM 0 H GLU A 30 -5.140 4.044 -0.550 1.00 0.00 H new ATOM 0 HA GLU A 30 -4.034 6.671 0.035 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.016 5.631 1.223 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.925 4.435 1.894 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.439 6.350 3.431 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.729 6.080 3.157 1.00 0.00 H new ATOM 441 N HIS A 31 -2.463 3.861 0.789 1.00 0.00 N ATOM 442 CA HIS A 31 -1.159 3.302 1.126 1.00 0.00 C ATOM 443 C HIS A 31 -0.079 3.843 0.194 1.00 0.00 C ATOM 444 O HIS A 31 1.039 4.125 0.623 1.00 0.00 O ATOM 445 CB HIS A 31 -1.199 1.775 1.047 1.00 0.00 C ATOM 446 CG HIS A 31 0.158 1.141 1.028 1.00 0.00 C ATOM 447 ND1 HIS A 31 1.043 1.225 2.081 1.00 0.00 N ATOM 448 CD2 HIS A 31 0.778 0.407 0.075 1.00 0.00 C ATOM 449 CE1 HIS A 31 2.150 0.572 1.776 1.00 0.00 C ATOM 450 NE2 HIS A 31 2.015 0.066 0.564 1.00 0.00 N ATOM 0 H HIS A 31 -3.196 3.166 0.650 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.916 3.599 2.146 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.759 1.390 1.899 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.742 1.480 0.149 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.870 1.715 2.959 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.375 0.139 -0.891 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.018 0.469 2.410 1.00 0.00 H new ATOM 458 N GLN A 32 -0.422 3.983 -1.083 1.00 0.00 N ATOM 459 CA GLN A 32 0.520 4.488 -2.075 1.00 0.00 C ATOM 460 C GLN A 32 1.090 5.836 -1.647 1.00 0.00 C ATOM 461 O GLN A 32 2.277 6.107 -1.831 1.00 0.00 O ATOM 462 CB GLN A 32 -0.163 4.619 -3.437 1.00 0.00 C ATOM 463 CG GLN A 32 -0.330 3.295 -4.164 1.00 0.00 C ATOM 464 CD GLN A 32 0.884 2.929 -4.996 1.00 0.00 C ATOM 465 OE1 GLN A 32 1.919 2.530 -4.462 1.00 0.00 O ATOM 466 NE2 GLN A 32 0.763 3.064 -6.312 1.00 0.00 N ATOM 0 H GLN A 32 -1.344 3.754 -1.454 1.00 0.00 H new ATOM 0 HA GLN A 32 1.341 3.776 -2.155 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.144 5.075 -3.300 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.419 5.296 -4.062 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.518 2.506 -3.436 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.206 3.348 -4.810 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.114 3.398 -6.712 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.547 2.833 -6.923 1.00 0.00 H new ATOM 475 N VAL A 33 0.237 6.680 -1.075 1.00 0.00 N ATOM 476 CA VAL A 33 0.656 8.000 -0.620 1.00 0.00 C ATOM 477 C VAL A 33 2.012 7.938 0.073 1.00 0.00 C ATOM 478 O VAL A 33 2.905 8.737 -0.212 1.00 0.00 O ATOM 479 CB VAL A 33 -0.375 8.614 0.346 1.00 0.00 C ATOM 480 CG1 VAL A 33 0.103 9.968 0.848 1.00 0.00 C ATOM 481 CG2 VAL A 33 -1.732 8.736 -0.330 1.00 0.00 C ATOM 0 H VAL A 33 -0.749 6.473 -0.916 1.00 0.00 H new ATOM 0 HA VAL A 33 0.733 8.630 -1.506 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.481 7.952 1.205 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.638 10.386 1.529 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.051 9.848 1.373 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.240 10.642 0.002 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.448 9.172 0.367 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.645 9.376 -1.208 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -2.077 7.748 -0.634 1.00 0.00 H new ATOM 491 N LEU A 34 2.160 6.983 0.986 1.00 0.00 N ATOM 492 CA LEU A 34 3.409 6.815 1.721 1.00 0.00 C ATOM 493 C LEU A 34 4.582 6.619 0.765 1.00 0.00 C ATOM 494 O LEU A 34 5.687 7.101 1.015 1.00 0.00 O ATOM 495 CB LEU A 34 3.307 5.622 2.672 1.00 0.00 C ATOM 496 CG LEU A 34 2.251 5.729 3.773 1.00 0.00 C ATOM 497 CD1 LEU A 34 2.107 4.405 4.506 1.00 0.00 C ATOM 498 CD2 LEU A 34 2.607 6.844 4.746 1.00 0.00 C ATOM 0 H LEU A 34 1.431 6.314 1.234 1.00 0.00 H new ATOM 0 HA LEU A 34 3.585 7.721 2.301 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.099 4.730 2.082 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.279 5.474 3.142 1.00 0.00 H new ATOM 0 HG LEU A 34 1.294 5.969 3.310 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.351 4.501 5.286 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.805 3.630 3.801 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.061 4.133 4.957 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.845 6.906 5.523 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.574 6.634 5.202 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.657 7.792 4.210 1.00 0.00 H new ATOM 510 N HIS A 35 4.332 5.912 -0.332 1.00 0.00 N ATOM 511 CA HIS A 35 5.367 5.654 -1.328 1.00 0.00 C ATOM 512 C HIS A 35 5.706 6.926 -2.099 1.00 0.00 C ATOM 513 O HIS A 35 6.871 7.310 -2.200 1.00 0.00 O ATOM 514 CB HIS A 35 4.912 4.562 -2.296 1.00 0.00 C ATOM 515 CG HIS A 35 4.896 3.193 -1.690 1.00 0.00 C ATOM 516 ND1 HIS A 35 6.021 2.583 -1.179 1.00 0.00 N ATOM 517 CD2 HIS A 35 3.881 2.315 -1.514 1.00 0.00 C ATOM 518 CE1 HIS A 35 5.700 1.388 -0.715 1.00 0.00 C ATOM 519 NE2 HIS A 35 4.407 1.201 -0.906 1.00 0.00 N ATOM 0 H HIS A 35 3.422 5.507 -0.554 1.00 0.00 H new ATOM 0 HA HIS A 35 6.263 5.316 -0.807 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.912 4.802 -2.657 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.572 4.559 -3.163 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.956 2.990 -1.162 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.850 2.463 -1.799 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.380 0.684 -0.257 1.00 0.00 H new ATOM 527 N MET A 36 4.681 7.575 -2.642 1.00 0.00 N ATOM 528 CA MET A 36 4.872 8.803 -3.404 1.00 0.00 C ATOM 529 C MET A 36 5.946 9.678 -2.765 1.00 0.00 C ATOM 530 O MET A 36 5.751 10.224 -1.680 1.00 0.00 O ATOM 531 CB MET A 36 3.556 9.579 -3.500 1.00 0.00 C ATOM 532 CG MET A 36 2.612 9.045 -4.565 1.00 0.00 C ATOM 533 SD MET A 36 1.546 10.326 -5.253 1.00 0.00 S ATOM 534 CE MET A 36 0.686 10.876 -3.781 1.00 0.00 C ATOM 0 H MET A 36 3.710 7.271 -2.568 1.00 0.00 H new ATOM 0 HA MET A 36 5.199 8.531 -4.407 1.00 0.00 H new ATOM 0 HB2 MET A 36 3.054 9.548 -2.533 1.00 0.00 H new ATOM 0 HB3 MET A 36 3.775 10.625 -3.712 1.00 0.00 H new ATOM 0 HG2 MET A 36 3.194 8.593 -5.368 1.00 0.00 H new ATOM 0 HG3 MET A 36 1.995 8.256 -4.135 1.00 0.00 H new ATOM 0 HE1 MET A 36 -0.075 11.607 -4.056 1.00 0.00 H new ATOM 0 HE2 MET A 36 0.211 10.023 -3.297 1.00 0.00 H new ATOM 0 HE3 MET A 36 1.397 11.334 -3.094 1.00 0.00 H new ATOM 544 N GLY A 37 7.081 9.807 -3.446 1.00 0.00 N ATOM 545 CA GLY A 37 8.169 10.616 -2.929 1.00 0.00 C ATOM 546 C GLY A 37 8.189 12.009 -3.525 1.00 0.00 C ATOM 547 O GLY A 37 7.905 12.188 -4.709 1.00 0.00 O ATOM 0 H GLY A 37 7.266 9.365 -4.347 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.080 10.689 -1.845 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.117 10.121 -3.138 1.00 0.00 H new ATOM 551 N GLN A 38 8.523 12.998 -2.702 1.00 0.00 N ATOM 552 CA GLN A 38 8.576 14.383 -3.156 1.00 0.00 C ATOM 553 C GLN A 38 9.963 14.729 -3.688 1.00 0.00 C ATOM 554 O GLN A 38 10.832 15.180 -2.942 1.00 0.00 O ATOM 555 CB GLN A 38 8.205 15.330 -2.013 1.00 0.00 C ATOM 556 CG GLN A 38 7.762 16.706 -2.484 1.00 0.00 C ATOM 557 CD GLN A 38 6.338 16.715 -3.004 1.00 0.00 C ATOM 558 OE1 GLN A 38 5.452 16.078 -2.432 1.00 0.00 O ATOM 559 NE2 GLN A 38 6.109 17.439 -4.093 1.00 0.00 N ATOM 0 H GLN A 38 8.761 12.866 -1.719 1.00 0.00 H new ATOM 0 HA GLN A 38 7.856 14.502 -3.966 1.00 0.00 H new ATOM 0 HB2 GLN A 38 7.404 14.881 -1.425 1.00 0.00 H new ATOM 0 HB3 GLN A 38 9.063 15.441 -1.350 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.848 17.413 -1.659 1.00 0.00 H new ATOM 0 HG3 GLN A 38 8.434 17.050 -3.270 1.00 0.00 H new ATOM 0 HE21 GLN A 38 6.872 17.951 -4.535 1.00 0.00 H new ATOM 0 HE22 GLN A 38 5.170 17.483 -4.488 1.00 0.00 H new ATOM 568 N LYS A 39 10.164 14.515 -4.984 1.00 0.00 N ATOM 569 CA LYS A 39 11.444 14.804 -5.618 1.00 0.00 C ATOM 570 C LYS A 39 11.679 16.308 -5.709 1.00 0.00 C ATOM 571 O LYS A 39 10.748 17.078 -5.939 1.00 0.00 O ATOM 572 CB LYS A 39 11.496 14.183 -7.016 1.00 0.00 C ATOM 573 CG LYS A 39 12.888 14.169 -7.624 1.00 0.00 C ATOM 574 CD LYS A 39 13.163 15.434 -8.419 1.00 0.00 C ATOM 575 CE LYS A 39 12.747 15.279 -9.874 1.00 0.00 C ATOM 576 NZ LYS A 39 11.310 15.615 -10.079 1.00 0.00 N ATOM 0 H LYS A 39 9.456 14.142 -5.616 1.00 0.00 H new ATOM 0 HA LYS A 39 12.232 14.368 -5.004 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.121 13.161 -6.965 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.826 14.736 -7.675 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.630 14.067 -6.833 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.993 13.300 -8.274 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.625 16.270 -7.973 1.00 0.00 H new ATOM 0 HD3 LYS A 39 14.225 15.674 -8.367 1.00 0.00 H new ATOM 0 HE2 LYS A 39 13.364 15.925 -10.499 1.00 0.00 H new ATOM 0 HE3 LYS A 39 12.930 14.254 -10.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 11.153 15.878 -11.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 10.723 14.790 -9.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.049 16.413 -9.465 1.00 0.00 H new ATOM 590 N ASN A 40 12.930 16.719 -5.528 1.00 0.00 N ATOM 591 CA ASN A 40 13.287 18.132 -5.591 1.00 0.00 C ATOM 592 C ASN A 40 12.626 18.807 -6.789 1.00 0.00 C ATOM 593 O ASN A 40 12.970 18.530 -7.938 1.00 0.00 O ATOM 594 CB ASN A 40 14.806 18.293 -5.674 1.00 0.00 C ATOM 595 CG ASN A 40 15.284 19.598 -5.066 1.00 0.00 C ATOM 596 OD1 ASN A 40 16.024 19.603 -4.083 1.00 0.00 O ATOM 597 ND2 ASN A 40 14.860 20.712 -5.651 1.00 0.00 N ATOM 0 H ASN A 40 13.713 16.094 -5.337 1.00 0.00 H new ATOM 0 HA ASN A 40 12.927 18.613 -4.681 1.00 0.00 H new ATOM 0 HB2 ASN A 40 15.285 17.459 -5.161 1.00 0.00 H new ATOM 0 HB3 ASN A 40 15.117 18.246 -6.718 1.00 0.00 H new ATOM 0 HD21 ASN A 40 15.147 21.620 -5.287 1.00 0.00 H new ATOM 0 HD22 ASN A 40 14.247 20.659 -6.464 1.00 0.00 H new ATOM 604 N SER A 41 11.677 19.695 -6.512 1.00 0.00 N ATOM 605 CA SER A 41 10.966 20.408 -7.566 1.00 0.00 C ATOM 606 C SER A 41 11.588 21.780 -7.809 1.00 0.00 C ATOM 607 O SER A 41 12.191 22.369 -6.913 1.00 0.00 O ATOM 608 CB SER A 41 9.488 20.563 -7.200 1.00 0.00 C ATOM 609 OG SER A 41 9.333 21.351 -6.032 1.00 0.00 O ATOM 0 H SER A 41 11.383 19.938 -5.566 1.00 0.00 H new ATOM 0 HA SER A 41 11.046 19.824 -8.483 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.951 21.025 -8.028 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.044 19.580 -7.041 1.00 0.00 H new ATOM 0 HG SER A 41 8.380 21.437 -5.819 1.00 0.00 H new ATOM 615 N GLY A 42 11.436 22.284 -9.031 1.00 0.00 N ATOM 616 CA GLY A 42 11.988 23.582 -9.371 1.00 0.00 C ATOM 617 C GLY A 42 13.394 23.773 -8.838 1.00 0.00 C ATOM 618 O GLY A 42 14.054 22.823 -8.416 1.00 0.00 O ATOM 0 H GLY A 42 10.941 21.816 -9.790 1.00 0.00 H new ATOM 0 HA2 GLY A 42 11.995 23.698 -10.455 1.00 0.00 H new ATOM 0 HA3 GLY A 42 11.342 24.364 -8.971 1.00 0.00 H new ATOM 622 N PRO A 43 13.872 25.026 -8.854 1.00 0.00 N ATOM 623 CA PRO A 43 15.214 25.367 -8.372 1.00 0.00 C ATOM 624 C PRO A 43 15.338 25.234 -6.858 1.00 0.00 C ATOM 625 O PRO A 43 16.307 24.669 -6.353 1.00 0.00 O ATOM 626 CB PRO A 43 15.382 26.828 -8.797 1.00 0.00 C ATOM 627 CG PRO A 43 13.993 27.358 -8.889 1.00 0.00 C ATOM 628 CD PRO A 43 13.139 26.206 -9.343 1.00 0.00 C ATOM 0 HA PRO A 43 15.975 24.700 -8.778 1.00 0.00 H new ATOM 0 HB2 PRO A 43 15.971 27.386 -8.070 1.00 0.00 H new ATOM 0 HB3 PRO A 43 15.899 26.905 -9.753 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.656 27.738 -7.925 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.938 28.187 -9.595 1.00 0.00 H new ATOM 0 HD2 PRO A 43 12.135 26.259 -8.921 1.00 0.00 H new ATOM 0 HD3 PRO A 43 13.029 26.190 -10.427 1.00 0.00 H new ATOM 636 N SER A 44 14.350 25.759 -6.140 1.00 0.00 N ATOM 637 CA SER A 44 14.350 25.702 -4.683 1.00 0.00 C ATOM 638 C SER A 44 13.133 24.938 -4.169 1.00 0.00 C ATOM 639 O SER A 44 12.250 24.564 -4.940 1.00 0.00 O ATOM 640 CB SER A 44 14.365 27.114 -4.096 1.00 0.00 C ATOM 641 OG SER A 44 13.075 27.698 -4.139 1.00 0.00 O ATOM 0 H SER A 44 13.539 26.229 -6.544 1.00 0.00 H new ATOM 0 HA SER A 44 15.249 25.175 -4.365 1.00 0.00 H new ATOM 0 HB2 SER A 44 14.717 27.079 -3.065 1.00 0.00 H new ATOM 0 HB3 SER A 44 15.067 27.735 -4.652 1.00 0.00 H new ATOM 0 HG SER A 44 13.111 28.600 -3.756 1.00 0.00 H new ATOM 647 N SER A 45 13.095 24.710 -2.860 1.00 0.00 N ATOM 648 CA SER A 45 11.990 23.988 -2.242 1.00 0.00 C ATOM 649 C SER A 45 10.651 24.613 -2.623 1.00 0.00 C ATOM 650 O SER A 45 10.602 25.710 -3.178 1.00 0.00 O ATOM 651 CB SER A 45 12.146 23.979 -0.720 1.00 0.00 C ATOM 652 OG SER A 45 13.328 23.300 -0.333 1.00 0.00 O ATOM 0 H SER A 45 13.817 25.015 -2.207 1.00 0.00 H new ATOM 0 HA SER A 45 12.010 22.962 -2.609 1.00 0.00 H new ATOM 0 HB2 SER A 45 12.173 25.003 -0.348 1.00 0.00 H new ATOM 0 HB3 SER A 45 11.280 23.497 -0.265 1.00 0.00 H new ATOM 0 HG SER A 45 13.406 23.309 0.644 1.00 0.00 H new ATOM 658 N GLY A 46 9.567 23.906 -2.320 1.00 0.00 N ATOM 659 CA GLY A 46 8.242 24.406 -2.639 1.00 0.00 C ATOM 660 C GLY A 46 7.341 23.334 -3.217 1.00 0.00 C ATOM 661 O GLY A 46 7.679 22.155 -3.127 1.00 0.00 O ATOM 0 H GLY A 46 9.582 22.996 -1.859 1.00 0.00 H new ATOM 0 HA2 GLY A 46 7.784 24.814 -1.738 1.00 0.00 H new ATOM 0 HA3 GLY A 46 8.329 25.226 -3.351 1.00 0.00 H new TER 665 GLY A 46 HETATM 666 ZN ZN A 181 3.693 -0.648 -0.479 1.00 0.00 ZN