USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, 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 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= -4.43! C(o=-10!,f=-12!) USER MOD Set 1.2: A 23 HIS : no HD1:sc= -5.73! C(o=-10!,f=-15!) 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 16:sc= 0.59! USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0225 USER MOD Single : A 9 LYS NZ :NH3+ 152:sc= -0.132 (180deg=-0.822) USER MOD Single : A 14 SER OG : rot 180:sc=-0.00343 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= -0.0628 K(o=-0.063,f=-1.8!) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A 34 THR OG1 : rot -1:sc= -0.583 USER MOD Single : A 37 ASN : amide:sc= -3.26! C(o=-3.3!,f=-4.4!) 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 21.707 -7.257 -1.800 1.00 0.00 N ATOM 2 CA GLY A 1 20.941 -7.900 -2.852 1.00 0.00 C ATOM 3 C GLY A 1 19.663 -7.152 -3.178 1.00 0.00 C ATOM 4 O GLY A 1 18.902 -6.790 -2.281 1.00 0.00 O ATOM 0 H1 GLY A 1 22.570 -7.806 -1.614 1.00 0.00 H new ATOM 0 H2 GLY A 1 21.966 -6.295 -2.098 1.00 0.00 H new ATOM 0 H3 GLY A 1 21.134 -7.209 -0.933 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.554 -7.974 -3.750 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.695 -8.918 -2.548 1.00 0.00 H new ATOM 8 N SER A 2 19.427 -6.919 -4.465 1.00 0.00 N ATOM 9 CA SER A 2 18.235 -6.205 -4.907 1.00 0.00 C ATOM 10 C SER A 2 17.118 -7.181 -5.262 1.00 0.00 C ATOM 11 O SER A 2 17.373 -8.304 -5.696 1.00 0.00 O ATOM 12 CB SER A 2 18.561 -5.324 -6.115 1.00 0.00 C ATOM 13 OG SER A 2 17.397 -4.685 -6.609 1.00 0.00 O ATOM 0 H SER A 2 20.046 -7.214 -5.220 1.00 0.00 H new ATOM 0 HA SER A 2 17.895 -5.573 -4.087 1.00 0.00 H new ATOM 0 HB2 SER A 2 19.300 -4.574 -5.833 1.00 0.00 H new ATOM 0 HB3 SER A 2 19.008 -5.931 -6.902 1.00 0.00 H new ATOM 0 HG SER A 2 17.632 -4.127 -7.379 1.00 0.00 H new ATOM 19 N SER A 3 15.877 -6.743 -5.073 1.00 0.00 N ATOM 20 CA SER A 3 14.718 -7.578 -5.369 1.00 0.00 C ATOM 21 C SER A 3 13.423 -6.790 -5.201 1.00 0.00 C ATOM 22 O SER A 3 13.136 -6.268 -4.125 1.00 0.00 O ATOM 23 CB SER A 3 14.703 -8.807 -4.458 1.00 0.00 C ATOM 24 OG SER A 3 14.324 -8.458 -3.138 1.00 0.00 O ATOM 0 H SER A 3 15.648 -5.815 -4.716 1.00 0.00 H new ATOM 0 HA SER A 3 14.792 -7.904 -6.406 1.00 0.00 H new ATOM 0 HB2 SER A 3 14.010 -9.549 -4.855 1.00 0.00 H new ATOM 0 HB3 SER A 3 15.691 -9.267 -4.447 1.00 0.00 H new ATOM 0 HG SER A 3 13.907 -7.571 -3.141 1.00 0.00 H new ATOM 30 N GLY A 4 12.644 -6.708 -6.275 1.00 0.00 N ATOM 31 CA GLY A 4 11.388 -5.982 -6.227 1.00 0.00 C ATOM 32 C GLY A 4 10.184 -6.903 -6.254 1.00 0.00 C ATOM 33 O GLY A 4 9.577 -7.171 -5.217 1.00 0.00 O ATOM 0 H GLY A 4 12.860 -7.131 -7.178 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.357 -5.375 -5.322 1.00 0.00 H new ATOM 0 HA3 GLY A 4 11.336 -5.296 -7.073 1.00 0.00 H new ATOM 37 N SER A 5 9.837 -7.386 -7.442 1.00 0.00 N ATOM 38 CA SER A 5 8.695 -8.278 -7.601 1.00 0.00 C ATOM 39 C SER A 5 9.127 -9.616 -8.194 1.00 0.00 C ATOM 40 O SER A 5 9.553 -9.687 -9.347 1.00 0.00 O ATOM 41 CB SER A 5 7.635 -7.630 -8.494 1.00 0.00 C ATOM 42 OG SER A 5 7.008 -6.544 -7.835 1.00 0.00 O ATOM 0 H SER A 5 10.331 -7.174 -8.309 1.00 0.00 H new ATOM 0 HA SER A 5 8.268 -8.459 -6.615 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.097 -7.281 -9.418 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.886 -8.372 -8.772 1.00 0.00 H new ATOM 0 HG SER A 5 6.336 -6.146 -8.427 1.00 0.00 H new ATOM 48 N SER A 6 9.015 -10.673 -7.397 1.00 0.00 N ATOM 49 CA SER A 6 9.397 -12.009 -7.841 1.00 0.00 C ATOM 50 C SER A 6 8.276 -13.010 -7.580 1.00 0.00 C ATOM 51 O SER A 6 7.927 -13.808 -8.449 1.00 0.00 O ATOM 52 CB SER A 6 10.674 -12.459 -7.129 1.00 0.00 C ATOM 53 OG SER A 6 10.503 -12.453 -5.722 1.00 0.00 O ATOM 0 H SER A 6 8.663 -10.631 -6.441 1.00 0.00 H new ATOM 0 HA SER A 6 9.582 -11.970 -8.914 1.00 0.00 H new ATOM 0 HB2 SER A 6 10.945 -13.461 -7.461 1.00 0.00 H new ATOM 0 HB3 SER A 6 11.498 -11.799 -7.401 1.00 0.00 H new ATOM 0 HG SER A 6 11.333 -12.746 -5.290 1.00 0.00 H new ATOM 59 N GLY A 7 7.715 -12.961 -6.375 1.00 0.00 N ATOM 60 CA GLY A 7 6.639 -13.868 -6.020 1.00 0.00 C ATOM 61 C GLY A 7 5.387 -13.631 -6.840 1.00 0.00 C ATOM 62 O GLY A 7 5.187 -14.264 -7.876 1.00 0.00 O ATOM 0 H GLY A 7 7.987 -12.309 -5.639 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.973 -14.896 -6.161 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.404 -13.752 -4.962 1.00 0.00 H new ATOM 66 N GLU A 8 4.541 -12.717 -6.375 1.00 0.00 N ATOM 67 CA GLU A 8 3.300 -12.401 -7.072 1.00 0.00 C ATOM 68 C GLU A 8 3.179 -10.899 -7.314 1.00 0.00 C ATOM 69 O GLU A 8 3.956 -10.108 -6.780 1.00 0.00 O ATOM 70 CB GLU A 8 2.096 -12.898 -6.268 1.00 0.00 C ATOM 71 CG GLU A 8 1.706 -14.332 -6.581 1.00 0.00 C ATOM 72 CD GLU A 8 1.003 -14.468 -7.917 1.00 0.00 C ATOM 73 OE1 GLU A 8 1.444 -13.820 -8.889 1.00 0.00 O ATOM 74 OE2 GLU A 8 0.011 -15.224 -7.991 1.00 0.00 O ATOM 0 H GLU A 8 4.692 -12.183 -5.519 1.00 0.00 H new ATOM 0 HA GLU A 8 3.317 -12.907 -8.037 1.00 0.00 H new ATOM 0 HB2 GLU A 8 2.321 -12.815 -5.205 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.244 -12.247 -6.465 1.00 0.00 H new ATOM 0 HG2 GLU A 8 2.600 -14.956 -6.580 1.00 0.00 H new ATOM 0 HG3 GLU A 8 1.054 -14.708 -5.792 1.00 0.00 H new ATOM 81 N LYS A 9 2.198 -10.513 -8.123 1.00 0.00 N ATOM 82 CA LYS A 9 1.973 -9.106 -8.436 1.00 0.00 C ATOM 83 C LYS A 9 1.120 -8.439 -7.361 1.00 0.00 C ATOM 84 O LYS A 9 0.382 -7.493 -7.639 1.00 0.00 O ATOM 85 CB LYS A 9 1.292 -8.969 -9.800 1.00 0.00 C ATOM 86 CG LYS A 9 1.937 -9.810 -10.888 1.00 0.00 C ATOM 87 CD LYS A 9 3.043 -9.049 -11.599 1.00 0.00 C ATOM 88 CE LYS A 9 4.387 -9.255 -10.918 1.00 0.00 C ATOM 89 NZ LYS A 9 4.803 -10.684 -10.930 1.00 0.00 N ATOM 0 H LYS A 9 1.546 -11.155 -8.574 1.00 0.00 H new ATOM 0 HA LYS A 9 2.942 -8.607 -8.468 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.245 -9.255 -9.704 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.310 -7.922 -10.103 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.344 -10.722 -10.451 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.180 -10.114 -11.611 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.105 -9.379 -12.636 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.802 -7.986 -11.617 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.144 -8.652 -11.420 1.00 0.00 H new ATOM 0 HE3 LYS A 9 4.330 -8.902 -9.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.841 -10.743 -10.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 4.416 -11.165 -10.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.443 -11.143 -11.791 1.00 0.00 H new ATOM 103 N LEU A 10 1.228 -8.937 -6.134 1.00 0.00 N ATOM 104 CA LEU A 10 0.467 -8.388 -5.017 1.00 0.00 C ATOM 105 C LEU A 10 0.382 -6.868 -5.111 1.00 0.00 C ATOM 106 O LEU A 10 1.377 -6.195 -5.380 1.00 0.00 O ATOM 107 CB LEU A 10 1.110 -8.792 -3.689 1.00 0.00 C ATOM 108 CG LEU A 10 1.172 -10.293 -3.403 1.00 0.00 C ATOM 109 CD1 LEU A 10 2.001 -10.565 -2.157 1.00 0.00 C ATOM 110 CD2 LEU A 10 -0.230 -10.864 -3.248 1.00 0.00 C ATOM 0 H LEU A 10 1.835 -9.719 -5.888 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.543 -8.794 -5.064 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.125 -8.395 -3.664 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.560 -8.311 -2.880 1.00 0.00 H new ATOM 0 HG LEU A 10 1.652 -10.785 -4.249 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.034 -11.638 -1.969 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.014 -10.191 -2.305 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.550 -10.061 -1.303 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.167 -11.933 -3.045 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.736 -10.367 -2.421 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.793 -10.702 -4.167 1.00 0.00 H new ATOM 122 N HIS A 11 -0.814 -6.332 -4.887 1.00 0.00 N ATOM 123 CA HIS A 11 -1.030 -4.891 -4.944 1.00 0.00 C ATOM 124 C HIS A 11 -0.229 -4.179 -3.857 1.00 0.00 C ATOM 125 O HIS A 11 -0.385 -4.465 -2.671 1.00 0.00 O ATOM 126 CB HIS A 11 -2.517 -4.570 -4.791 1.00 0.00 C ATOM 127 CG HIS A 11 -3.315 -4.823 -6.033 1.00 0.00 C ATOM 128 ND1 HIS A 11 -3.434 -3.902 -7.052 1.00 0.00 N ATOM 129 CD2 HIS A 11 -4.034 -5.903 -6.418 1.00 0.00 C ATOM 130 CE1 HIS A 11 -4.194 -4.404 -8.009 1.00 0.00 C ATOM 131 NE2 HIS A 11 -4.571 -5.618 -7.649 1.00 0.00 N ATOM 0 H HIS A 11 -1.648 -6.875 -4.664 1.00 0.00 H new ATOM 0 HA HIS A 11 -0.688 -4.535 -5.916 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.927 -5.168 -3.977 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -2.627 -3.524 -4.505 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.162 -6.819 -5.860 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -4.462 -3.906 -8.929 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -5.164 -6.242 -8.196 1.00 0.00 H new ATOM 139 N GLU A 12 0.627 -3.251 -4.272 1.00 0.00 N ATOM 140 CA GLU A 12 1.453 -2.500 -3.334 1.00 0.00 C ATOM 141 C GLU A 12 1.214 -0.999 -3.480 1.00 0.00 C ATOM 142 O GLU A 12 0.534 -0.554 -4.404 1.00 0.00 O ATOM 143 CB GLU A 12 2.933 -2.816 -3.556 1.00 0.00 C ATOM 144 CG GLU A 12 3.519 -2.151 -4.790 1.00 0.00 C ATOM 145 CD GLU A 12 4.865 -2.730 -5.182 1.00 0.00 C ATOM 146 OE1 GLU A 12 4.987 -3.971 -5.226 1.00 0.00 O ATOM 147 OE2 GLU A 12 5.796 -1.940 -5.444 1.00 0.00 O ATOM 0 H GLU A 12 0.767 -3.001 -5.251 1.00 0.00 H new ATOM 0 HA GLU A 12 1.173 -2.799 -2.324 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.499 -2.499 -2.680 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.056 -3.896 -3.642 1.00 0.00 H new ATOM 0 HG2 GLU A 12 2.824 -2.262 -5.622 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.627 -1.082 -4.605 1.00 0.00 H new ATOM 154 N CYS A 13 1.779 -0.224 -2.560 1.00 0.00 N ATOM 155 CA CYS A 13 1.629 1.225 -2.583 1.00 0.00 C ATOM 156 C CYS A 13 2.605 1.858 -3.571 1.00 0.00 C ATOM 157 O CYS A 13 3.497 1.189 -4.093 1.00 0.00 O ATOM 158 CB CYS A 13 1.853 1.805 -1.185 1.00 0.00 C ATOM 159 SG CYS A 13 1.131 3.460 -0.942 1.00 0.00 S ATOM 0 H CYS A 13 2.346 -0.577 -1.789 1.00 0.00 H new ATOM 0 HA CYS A 13 0.613 1.454 -2.905 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.428 1.123 -0.448 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.925 1.856 -0.992 1.00 0.00 H new ATOM 164 N SER A 14 2.429 3.151 -3.823 1.00 0.00 N ATOM 165 CA SER A 14 3.291 3.873 -4.751 1.00 0.00 C ATOM 166 C SER A 14 4.175 4.870 -4.006 1.00 0.00 C ATOM 167 O SER A 14 5.157 5.372 -4.552 1.00 0.00 O ATOM 168 CB SER A 14 2.450 4.604 -5.798 1.00 0.00 C ATOM 169 OG SER A 14 3.232 5.542 -6.517 1.00 0.00 O ATOM 0 H SER A 14 1.697 3.720 -3.397 1.00 0.00 H new ATOM 0 HA SER A 14 3.932 3.148 -5.252 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.016 3.882 -6.489 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.621 5.116 -5.310 1.00 0.00 H new ATOM 0 HG SER A 14 2.671 5.995 -7.181 1.00 0.00 H new ATOM 175 N GLU A 15 3.818 5.150 -2.757 1.00 0.00 N ATOM 176 CA GLU A 15 4.578 6.087 -1.938 1.00 0.00 C ATOM 177 C GLU A 15 5.584 5.349 -1.059 1.00 0.00 C ATOM 178 O GLU A 15 6.761 5.708 -1.007 1.00 0.00 O ATOM 179 CB GLU A 15 3.635 6.918 -1.066 1.00 0.00 C ATOM 180 CG GLU A 15 2.980 8.072 -1.805 1.00 0.00 C ATOM 181 CD GLU A 15 3.895 9.274 -1.938 1.00 0.00 C ATOM 182 OE1 GLU A 15 4.943 9.150 -2.606 1.00 0.00 O ATOM 183 OE2 GLU A 15 3.564 10.338 -1.374 1.00 0.00 O ATOM 0 H GLU A 15 3.008 4.742 -2.290 1.00 0.00 H new ATOM 0 HA GLU A 15 5.125 6.753 -2.606 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.858 6.268 -0.664 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.192 7.312 -0.216 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.678 7.738 -2.798 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.072 8.367 -1.278 1.00 0.00 H new ATOM 190 N CYS A 16 5.113 4.316 -0.369 1.00 0.00 N ATOM 191 CA CYS A 16 5.968 3.528 0.509 1.00 0.00 C ATOM 192 C CYS A 16 6.331 2.195 -0.140 1.00 0.00 C ATOM 193 O CYS A 16 7.248 1.505 0.307 1.00 0.00 O ATOM 194 CB CYS A 16 5.272 3.283 1.849 1.00 0.00 C ATOM 195 SG CYS A 16 3.630 2.507 1.703 1.00 0.00 S ATOM 0 H CYS A 16 4.142 4.005 -0.401 1.00 0.00 H new ATOM 0 HA CYS A 16 6.886 4.090 0.682 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.908 2.649 2.466 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.168 4.234 2.371 1.00 0.00 H new ATOM 200 N ARG A 17 5.606 1.839 -1.195 1.00 0.00 N ATOM 201 CA ARG A 17 5.850 0.589 -1.904 1.00 0.00 C ATOM 202 C ARG A 17 5.607 -0.610 -0.992 1.00 0.00 C ATOM 203 O ARG A 17 6.370 -1.576 -1.001 1.00 0.00 O ATOM 204 CB ARG A 17 7.283 0.554 -2.439 1.00 0.00 C ATOM 205 CG ARG A 17 7.583 1.648 -3.451 1.00 0.00 C ATOM 206 CD ARG A 17 6.663 1.557 -4.659 1.00 0.00 C ATOM 207 NE ARG A 17 7.304 2.055 -5.873 1.00 0.00 N ATOM 208 CZ ARG A 17 7.614 3.331 -6.070 1.00 0.00 C ATOM 209 NH1 ARG A 17 7.345 4.234 -5.137 1.00 0.00 N ATOM 210 NH2 ARG A 17 8.196 3.707 -7.202 1.00 0.00 N ATOM 0 H ARG A 17 4.844 2.399 -1.578 1.00 0.00 H new ATOM 0 HA ARG A 17 5.154 0.533 -2.741 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.976 0.645 -1.603 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.466 -0.416 -2.901 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.469 2.624 -2.978 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.621 1.570 -3.776 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.361 0.520 -4.808 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.755 2.129 -4.467 1.00 0.00 H new ATOM 0 HE ARG A 17 7.526 1.386 -6.610 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.899 3.949 -4.265 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.584 5.213 -5.291 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.406 3.015 -7.922 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.434 4.688 -7.352 1.00 0.00 H new ATOM 224 N LYS A 18 4.538 -0.541 -0.206 1.00 0.00 N ATOM 225 CA LYS A 18 4.192 -1.620 0.712 1.00 0.00 C ATOM 226 C LYS A 18 3.161 -2.555 0.088 1.00 0.00 C ATOM 227 O LYS A 18 2.147 -2.108 -0.449 1.00 0.00 O ATOM 228 CB LYS A 18 3.650 -1.047 2.023 1.00 0.00 C ATOM 229 CG LYS A 18 3.638 -2.048 3.166 1.00 0.00 C ATOM 230 CD LYS A 18 3.413 -1.365 4.504 1.00 0.00 C ATOM 231 CE LYS A 18 3.232 -2.379 5.624 1.00 0.00 C ATOM 232 NZ LYS A 18 1.811 -2.803 5.763 1.00 0.00 N ATOM 0 H LYS A 18 3.896 0.251 -0.186 1.00 0.00 H new ATOM 0 HA LYS A 18 5.096 -2.192 0.919 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.254 -0.187 2.311 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.636 -0.683 1.859 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.853 -2.785 2.997 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.584 -2.589 3.187 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.261 -0.718 4.731 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.532 -0.726 4.444 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.854 -3.252 5.428 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.576 -1.947 6.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.729 -3.494 6.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.220 -1.974 5.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.490 -3.238 4.875 1.00 0.00 H new ATOM 246 N THR A 19 3.426 -3.855 0.164 1.00 0.00 N ATOM 247 CA THR A 19 2.521 -4.853 -0.393 1.00 0.00 C ATOM 248 C THR A 19 1.411 -5.199 0.592 1.00 0.00 C ATOM 249 O THR A 19 1.623 -5.205 1.805 1.00 0.00 O ATOM 250 CB THR A 19 3.273 -6.142 -0.775 1.00 0.00 C ATOM 251 OG1 THR A 19 3.827 -6.752 0.397 1.00 0.00 O ATOM 252 CG2 THR A 19 4.383 -5.846 -1.771 1.00 0.00 C ATOM 0 H THR A 19 4.260 -4.242 0.606 1.00 0.00 H new ATOM 0 HA THR A 19 2.083 -4.417 -1.291 1.00 0.00 H new ATOM 0 HB THR A 19 2.563 -6.826 -1.239 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.302 -7.572 0.146 1.00 0.00 H new ATOM 0 HG21 THR A 19 4.900 -6.771 -2.026 1.00 0.00 H new ATOM 0 HG22 THR A 19 3.955 -5.409 -2.673 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.091 -5.145 -1.329 1.00 0.00 H new ATOM 260 N PHE A 20 0.226 -5.488 0.064 1.00 0.00 N ATOM 261 CA PHE A 20 -0.919 -5.835 0.898 1.00 0.00 C ATOM 262 C PHE A 20 -1.588 -7.112 0.399 1.00 0.00 C ATOM 263 O PHE A 20 -1.667 -7.354 -0.806 1.00 0.00 O ATOM 264 CB PHE A 20 -1.931 -4.688 0.914 1.00 0.00 C ATOM 265 CG PHE A 20 -1.372 -3.402 1.451 1.00 0.00 C ATOM 266 CD1 PHE A 20 -0.522 -2.624 0.681 1.00 0.00 C ATOM 267 CD2 PHE A 20 -1.695 -2.970 2.728 1.00 0.00 C ATOM 268 CE1 PHE A 20 -0.006 -1.440 1.172 1.00 0.00 C ATOM 269 CE2 PHE A 20 -1.182 -1.787 3.225 1.00 0.00 C ATOM 270 CZ PHE A 20 -0.335 -1.022 2.446 1.00 0.00 C ATOM 0 H PHE A 20 0.034 -5.489 -0.938 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.559 -6.007 1.912 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -2.295 -4.521 -0.100 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -2.790 -4.981 1.517 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.260 -2.947 -0.316 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.355 -3.565 3.342 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.654 -0.843 0.560 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.443 -1.461 4.221 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.069 -0.098 2.833 1.00 0.00 H new ATOM 280 N SER A 21 -2.068 -7.925 1.333 1.00 0.00 N ATOM 281 CA SER A 21 -2.727 -9.180 0.990 1.00 0.00 C ATOM 282 C SER A 21 -3.821 -8.953 -0.049 1.00 0.00 C ATOM 283 O SER A 21 -3.972 -9.732 -0.990 1.00 0.00 O ATOM 284 CB SER A 21 -3.323 -9.827 2.241 1.00 0.00 C ATOM 285 OG SER A 21 -2.318 -10.101 3.202 1.00 0.00 O ATOM 0 H SER A 21 -2.013 -7.738 2.334 1.00 0.00 H new ATOM 0 HA SER A 21 -1.979 -9.849 0.565 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.074 -9.166 2.674 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.832 -10.752 1.969 1.00 0.00 H new ATOM 0 HG SER A 21 -2.725 -10.513 3.993 1.00 0.00 H new ATOM 291 N PHE A 22 -4.583 -7.878 0.129 1.00 0.00 N ATOM 292 CA PHE A 22 -5.664 -7.547 -0.792 1.00 0.00 C ATOM 293 C PHE A 22 -5.653 -6.059 -1.131 1.00 0.00 C ATOM 294 O PHE A 22 -5.310 -5.223 -0.295 1.00 0.00 O ATOM 295 CB PHE A 22 -7.015 -7.933 -0.185 1.00 0.00 C ATOM 296 CG PHE A 22 -7.100 -9.377 0.220 1.00 0.00 C ATOM 297 CD1 PHE A 22 -7.469 -10.347 -0.697 1.00 0.00 C ATOM 298 CD2 PHE A 22 -6.809 -9.764 1.518 1.00 0.00 C ATOM 299 CE1 PHE A 22 -7.549 -11.676 -0.326 1.00 0.00 C ATOM 300 CE2 PHE A 22 -6.886 -11.091 1.895 1.00 0.00 C ATOM 301 CZ PHE A 22 -7.255 -12.049 0.971 1.00 0.00 C ATOM 0 H PHE A 22 -4.472 -7.222 0.902 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.511 -8.112 -1.711 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.204 -7.308 0.687 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.803 -7.720 -0.907 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.697 -10.062 -1.713 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.518 -9.019 2.244 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.841 -12.422 -1.050 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.658 -11.379 2.911 1.00 0.00 H new ATOM 0 HZ PHE A 22 -7.314 -13.087 1.262 1.00 0.00 H new ATOM 311 N HIS A 23 -6.031 -5.737 -2.365 1.00 0.00 N ATOM 312 CA HIS A 23 -6.064 -4.351 -2.816 1.00 0.00 C ATOM 313 C HIS A 23 -6.926 -3.498 -1.889 1.00 0.00 C ATOM 314 O HIS A 23 -6.547 -2.386 -1.522 1.00 0.00 O ATOM 315 CB HIS A 23 -6.600 -4.270 -4.246 1.00 0.00 C ATOM 316 CG HIS A 23 -6.134 -3.058 -4.993 1.00 0.00 C ATOM 317 ND1 HIS A 23 -5.926 -3.048 -6.356 1.00 0.00 N ATOM 318 CD2 HIS A 23 -5.838 -1.811 -4.559 1.00 0.00 C ATOM 319 CE1 HIS A 23 -5.520 -1.848 -6.728 1.00 0.00 C ATOM 320 NE2 HIS A 23 -5.459 -1.078 -5.656 1.00 0.00 N ATOM 0 H HIS A 23 -6.318 -6.417 -3.069 1.00 0.00 H new ATOM 0 HA HIS A 23 -5.045 -3.964 -2.795 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -6.293 -5.163 -4.791 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -7.690 -4.272 -4.217 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.890 -1.458 -3.540 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.279 -1.547 -7.737 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -5.176 -0.098 -5.645 1.00 0.00 H new ATOM 328 N SER A 24 -8.087 -4.027 -1.515 1.00 0.00 N ATOM 329 CA SER A 24 -9.004 -3.313 -0.635 1.00 0.00 C ATOM 330 C SER A 24 -8.240 -2.567 0.455 1.00 0.00 C ATOM 331 O SER A 24 -8.518 -1.401 0.734 1.00 0.00 O ATOM 332 CB SER A 24 -9.999 -4.287 -0.002 1.00 0.00 C ATOM 333 OG SER A 24 -11.129 -4.475 -0.835 1.00 0.00 O ATOM 0 H SER A 24 -8.414 -4.948 -1.808 1.00 0.00 H new ATOM 0 HA SER A 24 -9.551 -2.585 -1.234 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.511 -5.245 0.176 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.318 -3.906 0.968 1.00 0.00 H new ATOM 0 HG SER A 24 -11.749 -5.103 -0.409 1.00 0.00 H new ATOM 339 N GLN A 25 -7.279 -3.249 1.068 1.00 0.00 N ATOM 340 CA GLN A 25 -6.475 -2.652 2.128 1.00 0.00 C ATOM 341 C GLN A 25 -5.590 -1.539 1.579 1.00 0.00 C ATOM 342 O GLN A 25 -5.639 -0.402 2.050 1.00 0.00 O ATOM 343 CB GLN A 25 -5.613 -3.718 2.806 1.00 0.00 C ATOM 344 CG GLN A 25 -6.294 -4.390 3.987 1.00 0.00 C ATOM 345 CD GLN A 25 -6.093 -3.632 5.285 1.00 0.00 C ATOM 346 OE1 GLN A 25 -5.421 -2.601 5.317 1.00 0.00 O ATOM 347 NE2 GLN A 25 -6.678 -4.139 6.364 1.00 0.00 N ATOM 0 H GLN A 25 -7.038 -4.216 0.849 1.00 0.00 H new ATOM 0 HA GLN A 25 -7.153 -2.222 2.865 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.345 -4.477 2.072 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.684 -3.260 3.145 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -7.361 -4.479 3.784 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -5.905 -5.402 4.098 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -7.226 -4.996 6.292 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -6.579 -3.671 7.265 1.00 0.00 H new ATOM 356 N LEU A 26 -4.779 -1.873 0.580 1.00 0.00 N ATOM 357 CA LEU A 26 -3.881 -0.901 -0.034 1.00 0.00 C ATOM 358 C LEU A 26 -4.569 0.451 -0.194 1.00 0.00 C ATOM 359 O LEU A 26 -4.115 1.459 0.347 1.00 0.00 O ATOM 360 CB LEU A 26 -3.404 -1.408 -1.396 1.00 0.00 C ATOM 361 CG LEU A 26 -2.832 -0.352 -2.343 1.00 0.00 C ATOM 362 CD1 LEU A 26 -1.690 0.400 -1.676 1.00 0.00 C ATOM 363 CD2 LEU A 26 -2.365 -0.995 -3.640 1.00 0.00 C ATOM 0 H LEU A 26 -4.725 -2.809 0.179 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.020 -0.774 0.622 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.642 -2.170 -1.231 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.242 -1.897 -1.893 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.621 0.362 -2.579 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.295 1.147 -2.364 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.056 0.894 -0.776 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.899 -0.301 -1.409 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.961 -0.228 -4.301 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.591 -1.731 -3.423 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.208 -1.487 -4.126 1.00 0.00 H new ATOM 375 N VAL A 27 -5.670 0.464 -0.940 1.00 0.00 N ATOM 376 CA VAL A 27 -6.423 1.692 -1.169 1.00 0.00 C ATOM 377 C VAL A 27 -6.613 2.470 0.128 1.00 0.00 C ATOM 378 O VAL A 27 -6.430 3.687 0.165 1.00 0.00 O ATOM 379 CB VAL A 27 -7.804 1.396 -1.784 1.00 0.00 C ATOM 380 CG1 VAL A 27 -8.485 2.687 -2.213 1.00 0.00 C ATOM 381 CG2 VAL A 27 -7.670 0.438 -2.958 1.00 0.00 C ATOM 0 H VAL A 27 -6.060 -0.361 -1.396 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.843 2.294 -1.868 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.426 0.920 -1.026 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.459 2.458 -2.645 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.616 3.335 -1.346 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.869 3.194 -2.955 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.655 0.240 -3.380 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.031 0.884 -3.720 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.227 -0.497 -2.616 1.00 0.00 H new ATOM 391 N ILE A 28 -6.980 1.760 1.189 1.00 0.00 N ATOM 392 CA ILE A 28 -7.193 2.385 2.489 1.00 0.00 C ATOM 393 C ILE A 28 -5.894 2.965 3.040 1.00 0.00 C ATOM 394 O ILE A 28 -5.892 4.022 3.671 1.00 0.00 O ATOM 395 CB ILE A 28 -7.767 1.382 3.508 1.00 0.00 C ATOM 396 CG1 ILE A 28 -9.079 0.790 2.990 1.00 0.00 C ATOM 397 CG2 ILE A 28 -7.980 2.059 4.854 1.00 0.00 C ATOM 398 CD1 ILE A 28 -9.454 -0.517 3.652 1.00 0.00 C ATOM 0 H ILE A 28 -7.136 0.752 1.174 1.00 0.00 H new ATOM 0 HA ILE A 28 -7.912 3.190 2.338 1.00 0.00 H new ATOM 0 HB ILE A 28 -7.051 0.570 3.640 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.881 1.511 3.148 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -8.998 0.633 1.914 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.386 1.338 5.564 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -7.028 2.437 5.226 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -8.679 2.887 4.738 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -10.394 -0.879 3.236 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.671 -1.254 3.473 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.568 -0.362 4.725 1.00 0.00 H new ATOM 410 N HIS A 29 -4.790 2.267 2.794 1.00 0.00 N ATOM 411 CA HIS A 29 -3.483 2.714 3.263 1.00 0.00 C ATOM 412 C HIS A 29 -3.071 4.009 2.570 1.00 0.00 C ATOM 413 O HIS A 29 -2.740 4.996 3.226 1.00 0.00 O ATOM 414 CB HIS A 29 -2.432 1.632 3.016 1.00 0.00 C ATOM 415 CG HIS A 29 -1.023 2.136 3.094 1.00 0.00 C ATOM 416 ND1 HIS A 29 -0.254 2.045 4.235 1.00 0.00 N ATOM 417 CD2 HIS A 29 -0.245 2.738 2.165 1.00 0.00 C ATOM 418 CE1 HIS A 29 0.936 2.570 4.004 1.00 0.00 C ATOM 419 NE2 HIS A 29 0.967 2.997 2.755 1.00 0.00 N ATOM 0 H HIS A 29 -4.774 1.390 2.273 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.554 2.903 4.334 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -2.565 0.834 3.747 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.598 1.193 2.032 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -0.557 1.636 5.119 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.525 2.971 1.148 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.746 2.638 4.716 1.00 0.00 H new ATOM 427 N GLN A 30 -3.092 3.995 1.241 1.00 0.00 N ATOM 428 CA GLN A 30 -2.718 5.168 0.460 1.00 0.00 C ATOM 429 C GLN A 30 -3.223 6.446 1.121 1.00 0.00 C ATOM 430 O GLN A 30 -2.642 7.518 0.948 1.00 0.00 O ATOM 431 CB GLN A 30 -3.277 5.060 -0.960 1.00 0.00 C ATOM 432 CG GLN A 30 -2.667 3.927 -1.769 1.00 0.00 C ATOM 433 CD GLN A 30 -3.305 3.777 -3.137 1.00 0.00 C ATOM 434 OE1 GLN A 30 -4.447 4.183 -3.349 1.00 0.00 O ATOM 435 NE2 GLN A 30 -2.567 3.192 -4.073 1.00 0.00 N ATOM 0 H GLN A 30 -3.364 3.185 0.683 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.630 5.210 0.413 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.356 4.917 -0.907 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.105 6.001 -1.482 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.598 4.105 -1.888 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.775 2.993 -1.218 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.624 2.871 -3.852 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.943 3.064 -5.013 1.00 0.00 H new ATOM 444 N ARG A 31 -4.307 6.325 1.880 1.00 0.00 N ATOM 445 CA ARG A 31 -4.891 7.471 2.567 1.00 0.00 C ATOM 446 C ARG A 31 -3.872 8.126 3.495 1.00 0.00 C ATOM 447 O ARG A 31 -3.605 9.323 3.395 1.00 0.00 O ATOM 448 CB ARG A 31 -6.122 7.041 3.365 1.00 0.00 C ATOM 449 CG ARG A 31 -7.217 6.422 2.511 1.00 0.00 C ATOM 450 CD ARG A 31 -8.321 5.824 3.368 1.00 0.00 C ATOM 451 NE ARG A 31 -9.356 6.804 3.690 1.00 0.00 N ATOM 452 CZ ARG A 31 -10.296 7.188 2.833 1.00 0.00 C ATOM 453 NH1 ARG A 31 -10.331 6.677 1.610 1.00 0.00 N ATOM 454 NH2 ARG A 31 -11.203 8.084 3.199 1.00 0.00 N ATOM 0 H ARG A 31 -4.799 5.445 2.035 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.191 8.200 1.814 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.818 6.323 4.127 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.527 7.908 3.887 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -7.638 7.181 1.851 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.789 5.648 1.874 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.771 4.981 2.843 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -7.892 5.433 4.291 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.357 7.216 4.623 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.635 5.988 1.325 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.054 6.973 0.954 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.179 8.479 4.139 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -11.924 8.378 2.540 1.00 0.00 H new ATOM 468 N ILE A 32 -3.307 7.332 4.399 1.00 0.00 N ATOM 469 CA ILE A 32 -2.318 7.833 5.344 1.00 0.00 C ATOM 470 C ILE A 32 -1.384 8.839 4.680 1.00 0.00 C ATOM 471 O ILE A 32 -0.860 9.742 5.334 1.00 0.00 O ATOM 472 CB ILE A 32 -1.479 6.688 5.943 1.00 0.00 C ATOM 473 CG1 ILE A 32 -0.402 6.244 4.951 1.00 0.00 C ATOM 474 CG2 ILE A 32 -2.375 5.518 6.321 1.00 0.00 C ATOM 475 CD1 ILE A 32 0.522 5.180 5.500 1.00 0.00 C ATOM 0 H ILE A 32 -3.518 6.339 4.496 1.00 0.00 H new ATOM 0 HA ILE A 32 -2.869 8.325 6.145 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.987 7.050 6.846 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.884 5.866 4.049 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.189 7.111 4.657 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.768 4.717 6.743 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -3.108 5.845 7.058 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.891 5.153 5.433 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.260 4.913 4.743 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.031 5.562 6.385 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.058 4.297 5.768 1.00 0.00 H new ATOM 487 N HIS A 33 -1.180 8.679 3.377 1.00 0.00 N ATOM 488 CA HIS A 33 -0.311 9.575 2.623 1.00 0.00 C ATOM 489 C HIS A 33 -1.068 10.824 2.182 1.00 0.00 C ATOM 490 O HIS A 33 -0.653 11.948 2.467 1.00 0.00 O ATOM 491 CB HIS A 33 0.263 8.855 1.401 1.00 0.00 C ATOM 492 CG HIS A 33 1.127 7.682 1.749 1.00 0.00 C ATOM 493 ND1 HIS A 33 2.243 7.781 2.552 1.00 0.00 N ATOM 494 CD2 HIS A 33 1.032 6.378 1.398 1.00 0.00 C ATOM 495 CE1 HIS A 33 2.798 6.589 2.679 1.00 0.00 C ATOM 496 NE2 HIS A 33 2.082 5.720 1.989 1.00 0.00 N ATOM 0 H HIS A 33 -1.605 7.937 2.821 1.00 0.00 H new ATOM 0 HA HIS A 33 0.508 9.879 3.275 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -0.559 8.516 0.770 1.00 0.00 H new ATOM 0 HB3 HIS A 33 0.846 9.563 0.812 1.00 0.00 H new ATOM 0 HD1 HIS A 33 2.587 8.640 2.981 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.272 5.937 0.770 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.686 6.363 3.250 1.00 0.00 H new ATOM 504 N THR A 34 -2.182 10.620 1.486 1.00 0.00 N ATOM 505 CA THR A 34 -2.996 11.729 1.004 1.00 0.00 C ATOM 506 C THR A 34 -3.541 12.555 2.164 1.00 0.00 C ATOM 507 O THR A 34 -4.111 13.626 1.962 1.00 0.00 O ATOM 508 CB THR A 34 -4.174 11.230 0.146 1.00 0.00 C ATOM 509 OG1 THR A 34 -4.896 10.213 0.849 1.00 0.00 O ATOM 510 CG2 THR A 34 -3.680 10.681 -1.184 1.00 0.00 C ATOM 0 H THR A 34 -2.541 9.697 1.243 1.00 0.00 H new ATOM 0 HA THR A 34 -2.348 12.353 0.389 1.00 0.00 H new ATOM 0 HB THR A 34 -4.835 12.074 -0.050 1.00 0.00 H new ATOM 0 HG1 THR A 34 -4.464 10.042 1.712 1.00 0.00 H new ATOM 0 HG21 THR A 34 -4.529 10.335 -1.773 1.00 0.00 H new ATOM 0 HG22 THR A 34 -3.156 11.466 -1.730 1.00 0.00 H new ATOM 0 HG23 THR A 34 -3.000 9.849 -1.004 1.00 0.00 H new ATOM 518 N GLY A 35 -3.361 12.049 3.381 1.00 0.00 N ATOM 519 CA GLY A 35 -3.840 12.754 4.555 1.00 0.00 C ATOM 520 C GLY A 35 -2.841 13.772 5.068 1.00 0.00 C ATOM 521 O GLY A 35 -2.728 14.870 4.522 1.00 0.00 O ATOM 0 H GLY A 35 -2.892 11.164 3.574 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -4.777 13.257 4.316 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -4.058 12.034 5.344 1.00 0.00 H new ATOM 525 N GLU A 36 -2.115 13.409 6.121 1.00 0.00 N ATOM 526 CA GLU A 36 -1.123 14.301 6.708 1.00 0.00 C ATOM 527 C GLU A 36 0.073 14.473 5.776 1.00 0.00 C ATOM 528 O GLU A 36 1.030 13.702 5.829 1.00 0.00 O ATOM 529 CB GLU A 36 -0.655 13.760 8.061 1.00 0.00 C ATOM 530 CG GLU A 36 -1.516 14.214 9.228 1.00 0.00 C ATOM 531 CD GLU A 36 -2.830 13.462 9.312 1.00 0.00 C ATOM 532 OE1 GLU A 36 -2.868 12.404 9.975 1.00 0.00 O ATOM 533 OE2 GLU A 36 -3.820 13.931 8.713 1.00 0.00 O ATOM 0 H GLU A 36 -2.196 12.504 6.584 1.00 0.00 H new ATOM 0 HA GLU A 36 -1.590 15.275 6.856 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.651 12.671 8.026 1.00 0.00 H new ATOM 0 HB3 GLU A 36 0.373 14.077 8.234 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -0.963 14.077 10.157 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -1.718 15.281 9.132 1.00 0.00 H new ATOM 540 N ASN A 37 0.010 15.491 4.924 1.00 0.00 N ATOM 541 CA ASN A 37 1.087 15.764 3.979 1.00 0.00 C ATOM 542 C ASN A 37 0.877 17.110 3.290 1.00 0.00 C ATOM 543 O ASN A 37 -0.245 17.508 2.979 1.00 0.00 O ATOM 544 CB ASN A 37 1.170 14.651 2.933 1.00 0.00 C ATOM 545 CG ASN A 37 2.155 14.972 1.825 1.00 0.00 C ATOM 546 OD1 ASN A 37 1.894 15.823 0.974 1.00 0.00 O ATOM 547 ND2 ASN A 37 3.294 14.289 1.829 1.00 0.00 N ATOM 0 H ASN A 37 -0.775 16.140 4.868 1.00 0.00 H new ATOM 0 HA ASN A 37 2.024 15.802 4.535 1.00 0.00 H new ATOM 0 HB2 ASN A 37 1.464 13.721 3.419 1.00 0.00 H new ATOM 0 HB3 ASN A 37 0.183 14.487 2.502 1.00 0.00 H new ATOM 0 HD21 ASN A 37 3.994 14.461 1.107 1.00 0.00 H new ATOM 0 HD22 ASN A 37 3.469 13.593 2.554 1.00 0.00 H new ATOM 554 N PRO A 38 1.984 17.828 3.046 1.00 0.00 N ATOM 555 CA PRO A 38 1.948 19.139 2.391 1.00 0.00 C ATOM 556 C PRO A 38 1.568 19.040 0.917 1.00 0.00 C ATOM 557 O PRO A 38 2.434 18.942 0.048 1.00 0.00 O ATOM 558 CB PRO A 38 3.383 19.649 2.540 1.00 0.00 C ATOM 559 CG PRO A 38 4.212 18.417 2.668 1.00 0.00 C ATOM 560 CD PRO A 38 3.355 17.415 3.390 1.00 0.00 C ATOM 0 HA PRO A 38 1.199 19.796 2.834 1.00 0.00 H new ATOM 0 HB2 PRO A 38 3.684 20.241 1.676 1.00 0.00 H new ATOM 0 HB3 PRO A 38 3.487 20.289 3.416 1.00 0.00 H new ATOM 0 HG2 PRO A 38 4.509 18.043 1.688 1.00 0.00 H new ATOM 0 HG3 PRO A 38 5.128 18.619 3.223 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.563 16.397 3.060 1.00 0.00 H new ATOM 0 HD3 PRO A 38 3.525 17.442 4.466 1.00 0.00 H new ATOM 568 N SER A 39 0.268 19.067 0.643 1.00 0.00 N ATOM 569 CA SER A 39 -0.227 18.978 -0.726 1.00 0.00 C ATOM 570 C SER A 39 0.435 20.028 -1.612 1.00 0.00 C ATOM 571 O SER A 39 0.612 21.176 -1.207 1.00 0.00 O ATOM 572 CB SER A 39 -1.746 19.153 -0.754 1.00 0.00 C ATOM 573 OG SER A 39 -2.313 18.512 -1.884 1.00 0.00 O ATOM 0 H SER A 39 -0.462 19.150 1.351 1.00 0.00 H new ATOM 0 HA SER A 39 0.024 17.991 -1.114 1.00 0.00 H new ATOM 0 HB2 SER A 39 -2.179 18.741 0.157 1.00 0.00 H new ATOM 0 HB3 SER A 39 -1.993 20.215 -0.772 1.00 0.00 H new ATOM 0 HG SER A 39 -3.285 18.637 -1.878 1.00 0.00 H new ATOM 579 N GLY A 40 0.798 19.626 -2.826 1.00 0.00 N ATOM 580 CA GLY A 40 1.436 20.543 -3.752 1.00 0.00 C ATOM 581 C GLY A 40 1.577 19.959 -5.144 1.00 0.00 C ATOM 582 O GLY A 40 1.708 18.747 -5.321 1.00 0.00 O ATOM 0 H GLY A 40 0.661 18.681 -3.185 1.00 0.00 H new ATOM 0 HA2 GLY A 40 0.855 21.464 -3.805 1.00 0.00 H new ATOM 0 HA3 GLY A 40 2.422 20.810 -3.372 1.00 0.00 H new ATOM 586 N PRO A 41 1.549 20.831 -6.162 1.00 0.00 N ATOM 587 CA PRO A 41 1.671 20.417 -7.563 1.00 0.00 C ATOM 588 C PRO A 41 3.073 19.919 -7.900 1.00 0.00 C ATOM 589 O PRO A 41 3.926 20.689 -8.342 1.00 0.00 O ATOM 590 CB PRO A 41 1.358 21.698 -8.340 1.00 0.00 C ATOM 591 CG PRO A 41 1.703 22.804 -7.403 1.00 0.00 C ATOM 592 CD PRO A 41 1.395 22.289 -6.024 1.00 0.00 C ATOM 0 HA PRO A 41 1.008 19.585 -7.801 1.00 0.00 H new ATOM 0 HB2 PRO A 41 1.945 21.758 -9.257 1.00 0.00 H new ATOM 0 HB3 PRO A 41 0.308 21.738 -8.630 1.00 0.00 H new ATOM 0 HG2 PRO A 41 2.754 23.077 -7.492 1.00 0.00 H new ATOM 0 HG3 PRO A 41 1.121 23.699 -7.624 1.00 0.00 H new ATOM 0 HD2 PRO A 41 2.080 22.697 -5.281 1.00 0.00 H new ATOM 0 HD3 PRO A 41 0.387 22.559 -5.710 1.00 0.00 H new ATOM 600 N SER A 42 3.304 18.627 -7.688 1.00 0.00 N ATOM 601 CA SER A 42 4.603 18.028 -7.966 1.00 0.00 C ATOM 602 C SER A 42 4.651 17.467 -9.384 1.00 0.00 C ATOM 603 O SER A 42 5.412 17.942 -10.227 1.00 0.00 O ATOM 604 CB SER A 42 4.904 16.918 -6.957 1.00 0.00 C ATOM 605 OG SER A 42 6.275 16.562 -6.983 1.00 0.00 O ATOM 0 H SER A 42 2.608 17.976 -7.325 1.00 0.00 H new ATOM 0 HA SER A 42 5.360 18.807 -7.876 1.00 0.00 H new ATOM 0 HB2 SER A 42 4.630 17.249 -5.955 1.00 0.00 H new ATOM 0 HB3 SER A 42 4.294 16.043 -7.181 1.00 0.00 H new ATOM 0 HG SER A 42 6.441 15.852 -6.328 1.00 0.00 H new ATOM 611 N SER A 43 3.830 16.453 -9.640 1.00 0.00 N ATOM 612 CA SER A 43 3.780 15.823 -10.955 1.00 0.00 C ATOM 613 C SER A 43 2.658 14.791 -11.020 1.00 0.00 C ATOM 614 O SER A 43 2.513 13.958 -10.127 1.00 0.00 O ATOM 615 CB SER A 43 5.120 15.158 -11.276 1.00 0.00 C ATOM 616 OG SER A 43 5.001 14.282 -12.384 1.00 0.00 O ATOM 0 H SER A 43 3.191 16.050 -8.955 1.00 0.00 H new ATOM 0 HA SER A 43 3.581 16.598 -11.695 1.00 0.00 H new ATOM 0 HB2 SER A 43 5.867 15.922 -11.491 1.00 0.00 H new ATOM 0 HB3 SER A 43 5.472 14.604 -10.406 1.00 0.00 H new ATOM 0 HG SER A 43 5.871 13.870 -12.571 1.00 0.00 H new ATOM 622 N GLY A 44 1.866 14.855 -12.086 1.00 0.00 N ATOM 623 CA GLY A 44 0.767 13.921 -12.250 1.00 0.00 C ATOM 624 C GLY A 44 -0.489 14.591 -12.772 1.00 0.00 C ATOM 625 O GLY A 44 -0.413 15.726 -13.239 1.00 0.00 O ATOM 0 H GLY A 44 1.966 15.536 -12.838 1.00 0.00 H new ATOM 0 HA2 GLY A 44 1.066 13.130 -12.938 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.551 13.447 -11.293 1.00 0.00 H new TER 629 GLY A 44 HETATM 630 ZN ZN A 201 1.968 4.008 1.215 1.00 0.00 ZN