USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 314 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 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 173:sc= 0 (180deg=-0.0538) USER MOD Single : A 2 SER OG : rot 8:sc= 0.471! 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 68:sc= 0.923 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.306) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 150:sc= -0.032 (180deg=-0.16) USER MOD Single : A 19 HIS : no HD1:sc= -0.561 X(o=-0.56,f=-0.48) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0.0187 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 162:sc= -0.36 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0.0399 K(o=0.04,f=-0.66) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 48:sc= 0.536 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.556 19.222 -12.231 1.00 0.00 N ATOM 2 CA GLY A 1 3.193 19.643 -11.967 1.00 0.00 C ATOM 3 C GLY A 1 2.170 18.760 -12.653 1.00 0.00 C ATOM 4 O GLY A 1 1.169 19.249 -13.176 1.00 0.00 O ATOM 0 H1 GLY A 1 5.218 19.923 -11.840 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.727 18.298 -11.785 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.702 19.143 -13.258 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.015 19.632 -10.892 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.063 20.672 -12.302 1.00 0.00 H new ATOM 8 N SER A 2 2.421 17.455 -12.653 1.00 0.00 N ATOM 9 CA SER A 2 1.517 16.502 -13.285 1.00 0.00 C ATOM 10 C SER A 2 0.825 15.633 -12.239 1.00 0.00 C ATOM 11 O SER A 2 1.479 14.990 -11.418 1.00 0.00 O ATOM 12 CB SER A 2 2.282 15.618 -14.272 1.00 0.00 C ATOM 13 OG SER A 2 3.019 14.615 -13.595 1.00 0.00 O ATOM 0 H SER A 2 3.244 17.033 -12.222 1.00 0.00 H new ATOM 0 HA SER A 2 0.756 17.065 -13.826 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.582 15.153 -14.966 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.959 16.232 -14.866 1.00 0.00 H new ATOM 0 HG SER A 2 2.777 14.616 -12.645 1.00 0.00 H new ATOM 19 N SER A 3 -0.504 15.620 -12.275 1.00 0.00 N ATOM 20 CA SER A 3 -1.286 14.835 -11.328 1.00 0.00 C ATOM 21 C SER A 3 -1.825 13.569 -11.988 1.00 0.00 C ATOM 22 O SER A 3 -1.820 13.442 -13.211 1.00 0.00 O ATOM 23 CB SER A 3 -2.445 15.668 -10.776 1.00 0.00 C ATOM 24 OG SER A 3 -2.005 16.526 -9.737 1.00 0.00 O ATOM 0 H SER A 3 -1.061 16.144 -12.950 1.00 0.00 H new ATOM 0 HA SER A 3 -0.632 14.546 -10.506 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.887 16.259 -11.578 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.226 15.007 -10.400 1.00 0.00 H new ATOM 0 HG SER A 3 -2.763 17.049 -9.402 1.00 0.00 H new ATOM 30 N GLY A 4 -2.290 12.633 -11.165 1.00 0.00 N ATOM 31 CA GLY A 4 -2.826 11.388 -11.686 1.00 0.00 C ATOM 32 C GLY A 4 -1.909 10.209 -11.428 1.00 0.00 C ATOM 33 O GLY A 4 -0.882 10.347 -10.763 1.00 0.00 O ATOM 0 H GLY A 4 -2.305 12.714 -10.148 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.797 11.195 -11.230 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.991 11.488 -12.759 1.00 0.00 H new ATOM 37 N SER A 5 -2.280 9.046 -11.953 1.00 0.00 N ATOM 38 CA SER A 5 -1.486 7.837 -11.771 1.00 0.00 C ATOM 39 C SER A 5 -0.874 7.793 -10.374 1.00 0.00 C ATOM 40 O SER A 5 0.283 7.412 -10.203 1.00 0.00 O ATOM 41 CB SER A 5 -0.381 7.764 -12.826 1.00 0.00 C ATOM 42 OG SER A 5 0.583 8.783 -12.627 1.00 0.00 O ATOM 0 H SER A 5 -3.126 8.915 -12.508 1.00 0.00 H new ATOM 0 HA SER A 5 -2.147 6.978 -11.886 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.103 6.788 -12.783 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.817 7.861 -13.820 1.00 0.00 H new ATOM 0 HG SER A 5 1.279 8.713 -13.313 1.00 0.00 H new ATOM 48 N SER A 6 -1.662 8.187 -9.378 1.00 0.00 N ATOM 49 CA SER A 6 -1.198 8.197 -7.996 1.00 0.00 C ATOM 50 C SER A 6 -2.199 7.497 -7.082 1.00 0.00 C ATOM 51 O SER A 6 -3.404 7.723 -7.173 1.00 0.00 O ATOM 52 CB SER A 6 -0.975 9.634 -7.521 1.00 0.00 C ATOM 53 OG SER A 6 0.157 10.210 -8.149 1.00 0.00 O ATOM 0 H SER A 6 -2.624 8.503 -9.503 1.00 0.00 H new ATOM 0 HA SER A 6 -0.252 7.657 -7.952 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.859 10.233 -7.738 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.840 9.646 -6.439 1.00 0.00 H new ATOM 0 HG SER A 6 -0.027 10.335 -9.103 1.00 0.00 H new ATOM 59 N GLY A 7 -1.688 6.643 -6.199 1.00 0.00 N ATOM 60 CA GLY A 7 -2.550 5.922 -5.281 1.00 0.00 C ATOM 61 C GLY A 7 -2.301 4.427 -5.306 1.00 0.00 C ATOM 62 O GLY A 7 -2.304 3.771 -4.263 1.00 0.00 O ATOM 0 H GLY A 7 -0.693 6.438 -6.104 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.393 6.297 -4.270 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.592 6.118 -5.535 1.00 0.00 H new ATOM 66 N THR A 8 -2.085 3.884 -6.500 1.00 0.00 N ATOM 67 CA THR A 8 -1.836 2.456 -6.657 1.00 0.00 C ATOM 68 C THR A 8 -0.951 1.926 -5.535 1.00 0.00 C ATOM 69 O THR A 8 -1.216 0.865 -4.971 1.00 0.00 O ATOM 70 CB THR A 8 -1.170 2.148 -8.011 1.00 0.00 C ATOM 71 OG1 THR A 8 -2.016 2.578 -9.083 1.00 0.00 O ATOM 72 CG2 THR A 8 -0.886 0.660 -8.148 1.00 0.00 C ATOM 0 H THR A 8 -2.077 4.412 -7.373 1.00 0.00 H new ATOM 0 HA THR A 8 -2.805 1.959 -6.616 1.00 0.00 H new ATOM 0 HB THR A 8 -0.224 2.688 -8.057 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.584 2.380 -9.940 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.416 0.467 -9.112 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.218 0.342 -7.348 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.821 0.104 -8.082 1.00 0.00 H new ATOM 80 N GLY A 9 0.102 2.672 -5.215 1.00 0.00 N ATOM 81 CA GLY A 9 1.010 2.260 -4.161 1.00 0.00 C ATOM 82 C GLY A 9 2.259 1.592 -4.700 1.00 0.00 C ATOM 83 O GLY A 9 2.332 0.366 -4.775 1.00 0.00 O ATOM 0 H GLY A 9 0.342 3.554 -5.667 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.294 3.130 -3.569 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.495 1.573 -3.490 1.00 0.00 H new ATOM 87 N GLU A 10 3.245 2.400 -5.077 1.00 0.00 N ATOM 88 CA GLU A 10 4.496 1.879 -5.615 1.00 0.00 C ATOM 89 C GLU A 10 5.088 0.821 -4.687 1.00 0.00 C ATOM 90 O GLU A 10 5.211 -0.346 -5.057 1.00 0.00 O ATOM 91 CB GLU A 10 5.502 3.014 -5.819 1.00 0.00 C ATOM 92 CG GLU A 10 6.595 2.686 -6.821 1.00 0.00 C ATOM 93 CD GLU A 10 7.648 1.755 -6.252 1.00 0.00 C ATOM 94 OE1 GLU A 10 8.078 1.977 -5.101 1.00 0.00 O ATOM 95 OE2 GLU A 10 8.042 0.803 -6.958 1.00 0.00 O ATOM 0 H GLU A 10 3.202 3.417 -5.020 1.00 0.00 H new ATOM 0 HA GLU A 10 4.282 1.415 -6.578 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.969 3.904 -6.154 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.961 3.258 -4.861 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.148 2.227 -7.703 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.071 3.610 -7.149 1.00 0.00 H new ATOM 102 N LYS A 11 5.453 1.239 -3.480 1.00 0.00 N ATOM 103 CA LYS A 11 6.032 0.330 -2.498 1.00 0.00 C ATOM 104 C LYS A 11 5.163 -0.912 -2.328 1.00 0.00 C ATOM 105 O LYS A 11 3.935 -0.852 -2.386 1.00 0.00 O ATOM 106 CB LYS A 11 6.196 1.039 -1.151 1.00 0.00 C ATOM 107 CG LYS A 11 6.877 2.392 -1.255 1.00 0.00 C ATOM 108 CD LYS A 11 8.204 2.293 -1.989 1.00 0.00 C ATOM 109 CE LYS A 11 8.755 3.669 -2.332 1.00 0.00 C ATOM 110 NZ LYS A 11 9.400 4.318 -1.157 1.00 0.00 N ATOM 0 H LYS A 11 5.358 2.202 -3.158 1.00 0.00 H new ATOM 0 HA LYS A 11 7.012 0.020 -2.860 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.214 1.170 -0.697 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.774 0.401 -0.482 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.223 3.091 -1.777 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.042 2.795 -0.256 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.923 1.755 -1.371 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.073 1.714 -2.903 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.481 3.578 -3.140 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.947 4.302 -2.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.518 5.334 -1.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.802 4.187 -0.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.331 3.887 -0.990 1.00 0.00 H new ATOM 124 N PRO A 12 5.813 -2.065 -2.113 1.00 0.00 N ATOM 125 CA PRO A 12 5.119 -3.343 -1.929 1.00 0.00 C ATOM 126 C PRO A 12 4.365 -3.407 -0.605 1.00 0.00 C ATOM 127 O PRO A 12 3.610 -4.347 -0.354 1.00 0.00 O ATOM 128 CB PRO A 12 6.254 -4.370 -1.948 1.00 0.00 C ATOM 129 CG PRO A 12 7.460 -3.610 -1.513 1.00 0.00 C ATOM 130 CD PRO A 12 7.277 -2.210 -2.032 1.00 0.00 C ATOM 0 HA PRO A 12 4.363 -3.510 -2.696 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.046 -5.202 -1.275 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.390 -4.792 -2.944 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.553 -3.614 -0.427 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.369 -4.059 -1.913 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.717 -1.472 -1.362 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.748 -2.078 -3.006 1.00 0.00 H new ATOM 138 N TYR A 13 4.574 -2.403 0.239 1.00 0.00 N ATOM 139 CA TYR A 13 3.916 -2.347 1.539 1.00 0.00 C ATOM 140 C TYR A 13 3.313 -0.967 1.785 1.00 0.00 C ATOM 141 O TYR A 13 3.988 -0.059 2.270 1.00 0.00 O ATOM 142 CB TYR A 13 4.908 -2.688 2.652 1.00 0.00 C ATOM 143 CG TYR A 13 5.729 -3.926 2.372 1.00 0.00 C ATOM 144 CD1 TYR A 13 5.208 -5.195 2.595 1.00 0.00 C ATOM 145 CD2 TYR A 13 7.027 -3.827 1.884 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.956 -6.328 2.341 1.00 0.00 C ATOM 147 CE2 TYR A 13 7.781 -4.955 1.626 1.00 0.00 C ATOM 148 CZ TYR A 13 7.241 -6.204 1.857 1.00 0.00 C ATOM 149 OH TYR A 13 7.989 -7.331 1.601 1.00 0.00 O ATOM 0 H TYR A 13 5.194 -1.616 0.046 1.00 0.00 H new ATOM 0 HA TYR A 13 3.111 -3.082 1.542 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.580 -1.842 2.800 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.361 -2.828 3.584 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.202 -5.297 2.973 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.453 -2.851 1.704 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.536 -7.307 2.521 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.787 -4.860 1.246 1.00 0.00 H new ATOM 0 HH TYR A 13 8.871 -7.069 1.264 1.00 0.00 H new ATOM 159 N LYS A 14 2.037 -0.817 1.447 1.00 0.00 N ATOM 160 CA LYS A 14 1.339 0.450 1.632 1.00 0.00 C ATOM 161 C LYS A 14 0.190 0.299 2.624 1.00 0.00 C ATOM 162 O LYS A 14 -0.552 -0.683 2.585 1.00 0.00 O ATOM 163 CB LYS A 14 0.806 0.962 0.292 1.00 0.00 C ATOM 164 CG LYS A 14 -0.206 2.086 0.430 1.00 0.00 C ATOM 165 CD LYS A 14 -0.701 2.561 -0.926 1.00 0.00 C ATOM 166 CE LYS A 14 -1.844 1.697 -1.436 1.00 0.00 C ATOM 167 NZ LYS A 14 -3.104 1.944 -0.682 1.00 0.00 N ATOM 0 H LYS A 14 1.464 -1.558 1.043 1.00 0.00 H new ATOM 0 HA LYS A 14 2.050 1.172 2.034 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.643 1.310 -0.313 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.346 0.134 -0.247 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.051 1.744 1.028 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.247 2.920 0.966 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.032 3.597 -0.851 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.120 2.540 -1.642 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.008 1.900 -2.494 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.570 0.645 -1.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.920 1.776 -1.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.153 1.300 0.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.121 2.928 -0.347 1.00 0.00 H new ATOM 181 N CYS A 15 0.049 1.277 3.512 1.00 0.00 N ATOM 182 CA CYS A 15 -1.010 1.254 4.514 1.00 0.00 C ATOM 183 C CYS A 15 -2.363 0.969 3.869 1.00 0.00 C ATOM 184 O CYS A 15 -2.557 1.209 2.677 1.00 0.00 O ATOM 185 CB CYS A 15 -1.060 2.587 5.264 1.00 0.00 C ATOM 186 SG CYS A 15 -1.557 2.439 7.010 1.00 0.00 S ATOM 0 H CYS A 15 0.655 2.096 3.558 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.789 0.455 5.222 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.077 3.056 5.216 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.756 3.253 4.754 1.00 0.00 H new ATOM 191 N ASP A 16 -3.295 0.457 4.665 1.00 0.00 N ATOM 192 CA ASP A 16 -4.631 0.140 4.173 1.00 0.00 C ATOM 193 C ASP A 16 -5.677 1.040 4.823 1.00 0.00 C ATOM 194 O ASP A 16 -6.876 0.770 4.750 1.00 0.00 O ATOM 195 CB ASP A 16 -4.963 -1.328 4.444 1.00 0.00 C ATOM 196 CG ASP A 16 -6.057 -1.851 3.535 1.00 0.00 C ATOM 197 OD1 ASP A 16 -6.258 -1.265 2.451 1.00 0.00 O ATOM 198 OD2 ASP A 16 -6.713 -2.847 3.908 1.00 0.00 O ATOM 0 H ASP A 16 -3.150 0.253 5.654 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.646 0.314 3.097 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.065 -1.931 4.311 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -5.272 -1.442 5.483 1.00 0.00 H new ATOM 203 N VAL A 17 -5.215 2.111 5.461 1.00 0.00 N ATOM 204 CA VAL A 17 -6.110 3.051 6.124 1.00 0.00 C ATOM 205 C VAL A 17 -5.850 4.480 5.659 1.00 0.00 C ATOM 206 O VAL A 17 -6.779 5.273 5.505 1.00 0.00 O ATOM 207 CB VAL A 17 -5.958 2.986 7.655 1.00 0.00 C ATOM 208 CG1 VAL A 17 -4.516 2.685 8.036 1.00 0.00 C ATOM 209 CG2 VAL A 17 -6.426 4.286 8.293 1.00 0.00 C ATOM 0 H VAL A 17 -4.226 2.349 5.532 1.00 0.00 H new ATOM 0 HA VAL A 17 -7.126 2.764 5.854 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.585 2.177 8.031 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.428 2.643 9.122 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.220 1.726 7.610 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.866 3.470 7.649 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.311 4.222 9.375 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.827 5.114 7.913 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -7.475 4.454 8.049 1.00 0.00 H new ATOM 219 N CYS A 18 -4.581 4.802 5.435 1.00 0.00 N ATOM 220 CA CYS A 18 -4.196 6.135 4.987 1.00 0.00 C ATOM 221 C CYS A 18 -3.580 6.083 3.592 1.00 0.00 C ATOM 222 O CYS A 18 -3.456 7.106 2.918 1.00 0.00 O ATOM 223 CB CYS A 18 -3.207 6.761 5.971 1.00 0.00 C ATOM 224 SG CYS A 18 -1.515 6.098 5.847 1.00 0.00 S ATOM 0 H CYS A 18 -3.800 4.157 5.557 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.094 6.751 4.945 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.177 7.838 5.804 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.573 6.606 6.986 1.00 0.00 H new ATOM 229 N HIS A 19 -3.194 4.884 3.166 1.00 0.00 N ATOM 230 CA HIS A 19 -2.591 4.698 1.851 1.00 0.00 C ATOM 231 C HIS A 19 -1.154 5.210 1.835 1.00 0.00 C ATOM 232 O HIS A 19 -0.759 5.956 0.939 1.00 0.00 O ATOM 233 CB HIS A 19 -3.414 5.419 0.782 1.00 0.00 C ATOM 234 CG HIS A 19 -4.892 5.258 0.955 1.00 0.00 C ATOM 235 ND1 HIS A 19 -5.795 6.267 0.693 1.00 0.00 N ATOM 236 CD2 HIS A 19 -5.626 4.196 1.365 1.00 0.00 C ATOM 237 CE1 HIS A 19 -7.019 5.834 0.936 1.00 0.00 C ATOM 238 NE2 HIS A 19 -6.944 4.580 1.344 1.00 0.00 N ATOM 0 H HIS A 19 -3.288 4.028 3.712 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.580 3.630 1.631 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -3.168 6.481 0.800 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.128 5.042 -0.200 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.245 3.228 1.654 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -7.927 6.408 0.821 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.737 3.992 1.602 1.00 0.00 H new ATOM 246 N LYS A 20 -0.376 4.805 2.833 1.00 0.00 N ATOM 247 CA LYS A 20 1.018 5.222 2.935 1.00 0.00 C ATOM 248 C LYS A 20 1.953 4.111 2.469 1.00 0.00 C ATOM 249 O LYS A 20 2.106 3.092 3.142 1.00 0.00 O ATOM 250 CB LYS A 20 1.351 5.612 4.377 1.00 0.00 C ATOM 251 CG LYS A 20 1.071 7.072 4.692 1.00 0.00 C ATOM 252 CD LYS A 20 2.220 7.966 4.258 1.00 0.00 C ATOM 253 CE LYS A 20 3.454 7.745 5.119 1.00 0.00 C ATOM 254 NZ LYS A 20 4.422 8.871 5.001 1.00 0.00 N ATOM 0 H LYS A 20 -0.687 4.188 3.583 1.00 0.00 H new ATOM 0 HA LYS A 20 1.161 6.088 2.289 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.774 4.985 5.057 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.404 5.403 4.567 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.156 7.385 4.189 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.902 7.188 5.763 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.463 7.767 3.214 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.914 9.010 4.321 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.154 7.631 6.161 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.941 6.815 4.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.249 8.682 5.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.728 8.964 4.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.966 9.754 5.306 1.00 0.00 H new ATOM 268 N SER A 21 2.578 4.315 1.314 1.00 0.00 N ATOM 269 CA SER A 21 3.497 3.330 0.757 1.00 0.00 C ATOM 270 C SER A 21 4.748 3.204 1.621 1.00 0.00 C ATOM 271 O SER A 21 5.194 4.175 2.233 1.00 0.00 O ATOM 272 CB SER A 21 3.887 3.714 -0.671 1.00 0.00 C ATOM 273 OG SER A 21 2.795 4.301 -1.358 1.00 0.00 O ATOM 0 H SER A 21 2.464 5.154 0.745 1.00 0.00 H new ATOM 0 HA SER A 21 2.989 2.366 0.740 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.724 4.412 -0.647 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.226 2.829 -1.209 1.00 0.00 H new ATOM 0 HG SER A 21 3.071 4.539 -2.268 1.00 0.00 H new ATOM 279 N PHE A 22 5.311 2.001 1.666 1.00 0.00 N ATOM 280 CA PHE A 22 6.510 1.746 2.456 1.00 0.00 C ATOM 281 C PHE A 22 7.369 0.665 1.807 1.00 0.00 C ATOM 282 O PHE A 22 7.033 -0.519 1.851 1.00 0.00 O ATOM 283 CB PHE A 22 6.131 1.328 3.878 1.00 0.00 C ATOM 284 CG PHE A 22 5.421 2.403 4.650 1.00 0.00 C ATOM 285 CD1 PHE A 22 6.137 3.376 5.328 1.00 0.00 C ATOM 286 CD2 PHE A 22 4.036 2.441 4.698 1.00 0.00 C ATOM 287 CE1 PHE A 22 5.487 4.367 6.039 1.00 0.00 C ATOM 288 CE2 PHE A 22 3.381 3.429 5.407 1.00 0.00 C ATOM 289 CZ PHE A 22 4.107 4.393 6.079 1.00 0.00 C ATOM 0 H PHE A 22 4.956 1.187 1.164 1.00 0.00 H new ATOM 0 HA PHE A 22 7.089 2.668 2.499 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.494 0.445 3.831 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.034 1.041 4.417 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.217 3.360 5.301 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.463 1.690 4.175 1.00 0.00 H new ATOM 0 HE1 PHE A 22 6.058 5.120 6.562 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.302 3.448 5.436 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.596 5.166 6.635 1.00 0.00 H new ATOM 299 N ARG A 23 8.478 1.080 1.206 1.00 0.00 N ATOM 300 CA ARG A 23 9.385 0.148 0.546 1.00 0.00 C ATOM 301 C ARG A 23 9.765 -0.995 1.483 1.00 0.00 C ATOM 302 O ARG A 23 10.068 -2.102 1.036 1.00 0.00 O ATOM 303 CB ARG A 23 10.645 0.876 0.075 1.00 0.00 C ATOM 304 CG ARG A 23 11.199 0.348 -1.238 1.00 0.00 C ATOM 305 CD ARG A 23 12.094 -0.862 -1.018 1.00 0.00 C ATOM 306 NE ARG A 23 13.497 -0.486 -0.868 1.00 0.00 N ATOM 307 CZ ARG A 23 14.224 0.044 -1.845 1.00 0.00 C ATOM 308 NH1 ARG A 23 13.684 0.259 -3.037 1.00 0.00 N ATOM 309 NH2 ARG A 23 15.495 0.361 -1.631 1.00 0.00 N ATOM 0 H ARG A 23 8.771 2.056 1.162 1.00 0.00 H new ATOM 0 HA ARG A 23 8.871 -0.270 -0.320 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.421 1.937 -0.035 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.413 0.790 0.844 1.00 0.00 H new ATOM 0 HG2 ARG A 23 10.376 0.078 -1.899 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.764 1.134 -1.738 1.00 0.00 H new ATOM 0 HD2 ARG A 23 11.766 -1.399 -0.128 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.990 -1.547 -1.859 1.00 0.00 H new ATOM 0 HE ARG A 23 13.943 -0.639 0.036 1.00 0.00 H new ATOM 0 HH11 ARG A 23 12.708 0.017 -3.206 1.00 0.00 H new ATOM 0 HH12 ARG A 23 14.245 0.666 -3.785 1.00 0.00 H new ATOM 0 HH21 ARG A 23 15.914 0.198 -0.716 1.00 0.00 H new ATOM 0 HH22 ARG A 23 16.053 0.768 -2.382 1.00 0.00 H new ATOM 323 N TYR A 24 9.747 -0.719 2.782 1.00 0.00 N ATOM 324 CA TYR A 24 10.092 -1.724 3.781 1.00 0.00 C ATOM 325 C TYR A 24 8.848 -2.207 4.520 1.00 0.00 C ATOM 326 O TYR A 24 8.136 -1.420 5.142 1.00 0.00 O ATOM 327 CB TYR A 24 11.102 -1.154 4.779 1.00 0.00 C ATOM 328 CG TYR A 24 12.020 -0.111 4.183 1.00 0.00 C ATOM 329 CD1 TYR A 24 12.385 -0.163 2.843 1.00 0.00 C ATOM 330 CD2 TYR A 24 12.522 0.926 4.959 1.00 0.00 C ATOM 331 CE1 TYR A 24 13.224 0.788 2.294 1.00 0.00 C ATOM 332 CE2 TYR A 24 13.360 1.882 4.418 1.00 0.00 C ATOM 333 CZ TYR A 24 13.708 1.809 3.085 1.00 0.00 C ATOM 334 OH TYR A 24 14.544 2.758 2.543 1.00 0.00 O ATOM 0 H TYR A 24 9.497 0.192 3.168 1.00 0.00 H new ATOM 0 HA TYR A 24 10.539 -2.574 3.266 1.00 0.00 H new ATOM 0 HB2 TYR A 24 10.563 -0.714 5.618 1.00 0.00 H new ATOM 0 HB3 TYR A 24 11.704 -1.970 5.180 1.00 0.00 H new ATOM 0 HD1 TYR A 24 12.007 -0.960 2.220 1.00 0.00 H new ATOM 0 HD2 TYR A 24 12.253 0.986 6.003 1.00 0.00 H new ATOM 0 HE1 TYR A 24 13.499 0.732 1.251 1.00 0.00 H new ATOM 0 HE2 TYR A 24 13.741 2.682 5.035 1.00 0.00 H new ATOM 0 HH TYR A 24 14.793 3.407 3.234 1.00 0.00 H new ATOM 344 N GLY A 25 8.593 -3.510 4.446 1.00 0.00 N ATOM 345 CA GLY A 25 7.435 -4.078 5.112 1.00 0.00 C ATOM 346 C GLY A 25 7.359 -3.688 6.575 1.00 0.00 C ATOM 347 O GLY A 25 6.277 -3.420 7.097 1.00 0.00 O ATOM 0 H GLY A 25 9.167 -4.182 3.937 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.529 -3.748 4.604 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.469 -5.164 5.030 1.00 0.00 H new ATOM 351 N SER A 26 8.510 -3.659 7.239 1.00 0.00 N ATOM 352 CA SER A 26 8.568 -3.304 8.652 1.00 0.00 C ATOM 353 C SER A 26 8.118 -1.862 8.870 1.00 0.00 C ATOM 354 O SER A 26 7.378 -1.566 9.808 1.00 0.00 O ATOM 355 CB SER A 26 9.988 -3.494 9.189 1.00 0.00 C ATOM 356 OG SER A 26 10.045 -3.236 10.581 1.00 0.00 O ATOM 0 H SER A 26 9.415 -3.877 6.821 1.00 0.00 H new ATOM 0 HA SER A 26 7.890 -3.963 9.195 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.322 -4.512 8.991 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.671 -2.826 8.664 1.00 0.00 H new ATOM 0 HG SER A 26 10.962 -3.366 10.900 1.00 0.00 H new ATOM 362 N SER A 27 8.571 -0.970 7.995 1.00 0.00 N ATOM 363 CA SER A 27 8.219 0.442 8.092 1.00 0.00 C ATOM 364 C SER A 27 6.707 0.619 8.195 1.00 0.00 C ATOM 365 O SER A 27 6.207 1.273 9.111 1.00 0.00 O ATOM 366 CB SER A 27 8.752 1.207 6.879 1.00 0.00 C ATOM 367 OG SER A 27 10.168 1.156 6.827 1.00 0.00 O ATOM 0 H SER A 27 9.182 -1.200 7.211 1.00 0.00 H new ATOM 0 HA SER A 27 8.677 0.844 8.996 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.336 0.783 5.965 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.424 2.245 6.927 1.00 0.00 H new ATOM 0 HG SER A 27 10.471 1.388 5.924 1.00 0.00 H new ATOM 373 N LEU A 28 5.983 0.032 7.248 1.00 0.00 N ATOM 374 CA LEU A 28 4.528 0.124 7.230 1.00 0.00 C ATOM 375 C LEU A 28 3.950 -0.117 8.621 1.00 0.00 C ATOM 376 O LEU A 28 3.362 0.781 9.225 1.00 0.00 O ATOM 377 CB LEU A 28 3.945 -0.887 6.241 1.00 0.00 C ATOM 378 CG LEU A 28 2.446 -1.160 6.365 1.00 0.00 C ATOM 379 CD1 LEU A 28 1.646 0.091 6.034 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.037 -2.312 5.458 1.00 0.00 C ATOM 0 H LEU A 28 6.380 -0.513 6.483 1.00 0.00 H new ATOM 0 HA LEU A 28 4.256 1.131 6.913 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.147 -0.534 5.230 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.477 -1.831 6.361 1.00 0.00 H new ATOM 0 HG LEU A 28 2.232 -1.441 7.396 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.581 -0.123 6.128 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.918 0.890 6.724 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.865 0.403 5.013 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.967 -2.492 5.559 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.266 -2.059 4.423 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.585 -3.211 5.742 1.00 0.00 H new ATOM 392 N THR A 29 4.122 -1.335 9.125 1.00 0.00 N ATOM 393 CA THR A 29 3.618 -1.694 10.445 1.00 0.00 C ATOM 394 C THR A 29 4.002 -0.646 11.483 1.00 0.00 C ATOM 395 O THR A 29 3.144 -0.114 12.188 1.00 0.00 O ATOM 396 CB THR A 29 4.153 -3.066 10.896 1.00 0.00 C ATOM 397 OG1 THR A 29 3.726 -4.083 9.982 1.00 0.00 O ATOM 398 CG2 THR A 29 3.669 -3.402 12.298 1.00 0.00 C ATOM 0 H THR A 29 4.607 -2.090 8.639 1.00 0.00 H new ATOM 0 HA THR A 29 2.532 -1.743 10.366 1.00 0.00 H new ATOM 0 HB THR A 29 5.242 -3.021 10.906 1.00 0.00 H new ATOM 0 HG1 THR A 29 4.072 -4.952 10.275 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.060 -4.375 12.594 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.020 -2.642 12.996 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.579 -3.430 12.310 1.00 0.00 H new ATOM 406 N VAL A 30 5.295 -0.352 11.572 1.00 0.00 N ATOM 407 CA VAL A 30 5.792 0.635 12.523 1.00 0.00 C ATOM 408 C VAL A 30 5.082 1.972 12.349 1.00 0.00 C ATOM 409 O VAL A 30 5.049 2.794 13.265 1.00 0.00 O ATOM 410 CB VAL A 30 7.310 0.848 12.370 1.00 0.00 C ATOM 411 CG1 VAL A 30 7.798 1.920 13.331 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.056 -0.459 12.592 1.00 0.00 C ATOM 0 H VAL A 30 6.018 -0.784 10.996 1.00 0.00 H new ATOM 0 HA VAL A 30 5.586 0.245 13.520 1.00 0.00 H new ATOM 0 HB VAL A 30 7.512 1.187 11.354 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.872 2.057 13.209 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.286 2.859 13.119 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.586 1.614 14.355 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.127 -0.290 12.480 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.850 -0.829 13.596 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.726 -1.195 11.859 1.00 0.00 H new ATOM 422 N HIS A 31 4.513 2.184 11.166 1.00 0.00 N ATOM 423 CA HIS A 31 3.801 3.423 10.871 1.00 0.00 C ATOM 424 C HIS A 31 2.332 3.313 11.268 1.00 0.00 C ATOM 425 O HIS A 31 1.776 4.224 11.880 1.00 0.00 O ATOM 426 CB HIS A 31 3.916 3.760 9.384 1.00 0.00 C ATOM 427 CG HIS A 31 2.729 4.496 8.844 1.00 0.00 C ATOM 428 ND1 HIS A 31 2.705 5.864 8.673 1.00 0.00 N ATOM 429 CD2 HIS A 31 1.520 4.046 8.433 1.00 0.00 C ATOM 430 CE1 HIS A 31 1.532 6.224 8.182 1.00 0.00 C ATOM 431 NE2 HIS A 31 0.795 5.139 8.027 1.00 0.00 N ATOM 0 H HIS A 31 4.531 1.514 10.397 1.00 0.00 H new ATOM 0 HA HIS A 31 4.257 4.223 11.454 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.810 4.362 9.224 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.049 2.837 8.820 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.473 6.499 8.891 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.188 3.018 8.426 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.228 7.233 7.947 1.00 0.00 H new ATOM 439 N GLN A 32 1.711 2.193 10.915 1.00 0.00 N ATOM 440 CA GLN A 32 0.306 1.966 11.233 1.00 0.00 C ATOM 441 C GLN A 32 0.048 2.159 12.724 1.00 0.00 C ATOM 442 O GLN A 32 -1.100 2.265 13.156 1.00 0.00 O ATOM 443 CB GLN A 32 -0.114 0.557 10.809 1.00 0.00 C ATOM 444 CG GLN A 32 0.201 0.240 9.356 1.00 0.00 C ATOM 445 CD GLN A 32 -0.486 -1.021 8.872 1.00 0.00 C ATOM 446 OE1 GLN A 32 0.040 -2.125 9.019 1.00 0.00 O ATOM 447 NE2 GLN A 32 -1.669 -0.864 8.289 1.00 0.00 N ATOM 0 H GLN A 32 2.158 1.429 10.409 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.288 2.695 10.682 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.387 -0.170 11.448 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.185 0.441 10.974 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.105 1.079 8.731 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.279 0.130 9.237 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.068 0.069 8.188 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.179 -1.677 7.942 1.00 0.00 H new ATOM 456 N ARG A 33 1.122 2.203 13.505 1.00 0.00 N ATOM 457 CA ARG A 33 1.011 2.382 14.947 1.00 0.00 C ATOM 458 C ARG A 33 0.086 3.548 15.281 1.00 0.00 C ATOM 459 O ARG A 33 -0.657 3.503 16.262 1.00 0.00 O ATOM 460 CB ARG A 33 2.392 2.621 15.561 1.00 0.00 C ATOM 461 CG ARG A 33 3.248 1.368 15.641 1.00 0.00 C ATOM 462 CD ARG A 33 4.211 1.425 16.817 1.00 0.00 C ATOM 463 NE ARG A 33 3.574 1.016 18.066 1.00 0.00 N ATOM 464 CZ ARG A 33 4.006 1.385 19.267 1.00 0.00 C ATOM 465 NH1 ARG A 33 5.070 2.168 19.380 1.00 0.00 N ATOM 466 NH2 ARG A 33 3.373 0.971 20.357 1.00 0.00 N ATOM 0 H ARG A 33 2.079 2.117 13.163 1.00 0.00 H new ATOM 0 HA ARG A 33 0.586 1.471 15.369 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.917 3.373 14.972 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.269 3.031 16.563 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.606 0.493 15.738 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.810 1.250 14.715 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.066 0.779 16.617 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.596 2.439 16.922 1.00 0.00 H new ATOM 0 HE ARG A 33 2.752 0.414 18.013 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.559 2.488 18.544 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.400 2.450 20.303 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.554 0.369 20.273 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.705 1.255 21.279 1.00 0.00 H new ATOM 480 N ILE A 34 0.137 4.591 14.459 1.00 0.00 N ATOM 481 CA ILE A 34 -0.697 5.769 14.667 1.00 0.00 C ATOM 482 C ILE A 34 -2.168 5.450 14.427 1.00 0.00 C ATOM 483 O ILE A 34 -3.055 6.101 14.981 1.00 0.00 O ATOM 484 CB ILE A 34 -0.277 6.927 13.743 1.00 0.00 C ATOM 485 CG1 ILE A 34 -0.954 6.790 12.378 1.00 0.00 C ATOM 486 CG2 ILE A 34 1.237 6.959 13.589 1.00 0.00 C ATOM 487 CD1 ILE A 34 -0.414 5.647 11.547 1.00 0.00 C ATOM 0 H ILE A 34 0.747 4.644 13.643 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.558 6.074 15.704 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.597 7.867 14.193 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.025 6.647 12.525 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.830 7.721 11.825 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.519 7.783 12.933 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.699 7.099 14.566 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.579 6.018 13.157 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.940 5.610 10.593 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.651 5.798 11.369 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.563 4.708 12.080 1.00 0.00 H new ATOM 499 N HIS A 35 -2.422 4.442 13.598 1.00 0.00 N ATOM 500 CA HIS A 35 -3.787 4.034 13.286 1.00 0.00 C ATOM 501 C HIS A 35 -4.357 3.152 14.393 1.00 0.00 C ATOM 502 O HIS A 35 -5.572 2.986 14.506 1.00 0.00 O ATOM 503 CB HIS A 35 -3.826 3.287 11.952 1.00 0.00 C ATOM 504 CG HIS A 35 -3.474 4.144 10.775 1.00 0.00 C ATOM 505 ND1 HIS A 35 -4.052 5.373 10.540 1.00 0.00 N ATOM 506 CD2 HIS A 35 -2.595 3.943 9.765 1.00 0.00 C ATOM 507 CE1 HIS A 35 -3.546 5.891 9.435 1.00 0.00 C ATOM 508 NE2 HIS A 35 -2.659 5.043 8.946 1.00 0.00 N ATOM 0 H HIS A 35 -1.701 3.893 13.131 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.400 4.932 13.209 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.136 2.444 11.997 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.824 2.874 11.805 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -4.760 5.814 11.127 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.962 3.079 9.629 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.812 6.845 9.005 1.00 0.00 H new ATOM 516 N THR A 36 -3.472 2.587 15.208 1.00 0.00 N ATOM 517 CA THR A 36 -3.886 1.721 16.304 1.00 0.00 C ATOM 518 C THR A 36 -3.571 2.354 17.655 1.00 0.00 C ATOM 519 O THR A 36 -2.407 2.561 17.997 1.00 0.00 O ATOM 520 CB THR A 36 -3.201 0.344 16.223 1.00 0.00 C ATOM 521 OG1 THR A 36 -3.647 -0.490 17.298 1.00 0.00 O ATOM 522 CG2 THR A 36 -1.688 0.489 16.281 1.00 0.00 C ATOM 0 H THR A 36 -2.463 2.714 15.129 1.00 0.00 H new ATOM 0 HA THR A 36 -4.964 1.588 16.211 1.00 0.00 H new ATOM 0 HB THR A 36 -3.470 -0.116 15.272 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.208 -1.364 17.238 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.226 -0.496 16.222 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.349 1.100 15.444 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.404 0.968 17.218 1.00 0.00 H new ATOM 530 N GLY A 37 -4.615 2.659 18.419 1.00 0.00 N ATOM 531 CA GLY A 37 -4.427 3.265 19.724 1.00 0.00 C ATOM 532 C GLY A 37 -5.738 3.658 20.375 1.00 0.00 C ATOM 533 O GLY A 37 -6.511 2.798 20.796 1.00 0.00 O ATOM 0 H GLY A 37 -5.588 2.497 18.158 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.898 2.567 20.373 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.796 4.148 19.624 1.00 0.00 H new ATOM 537 N GLU A 38 -5.988 4.961 20.459 1.00 0.00 N ATOM 538 CA GLU A 38 -7.214 5.466 21.066 1.00 0.00 C ATOM 539 C GLU A 38 -7.573 6.839 20.506 1.00 0.00 C ATOM 540 O GLU A 38 -6.708 7.574 20.031 1.00 0.00 O ATOM 541 CB GLU A 38 -7.061 5.547 22.587 1.00 0.00 C ATOM 542 CG GLU A 38 -6.760 4.209 23.241 1.00 0.00 C ATOM 543 CD GLU A 38 -6.386 4.346 24.704 1.00 0.00 C ATOM 544 OE1 GLU A 38 -7.303 4.479 25.541 1.00 0.00 O ATOM 545 OE2 GLU A 38 -5.176 4.318 25.011 1.00 0.00 O ATOM 0 H GLU A 38 -5.358 5.686 20.115 1.00 0.00 H new ATOM 0 HA GLU A 38 -8.020 4.773 20.826 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.260 6.247 22.826 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.978 5.953 23.015 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -7.632 3.561 23.152 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.945 3.722 22.705 1.00 0.00 H new ATOM 552 N LYS A 39 -8.857 7.178 20.565 1.00 0.00 N ATOM 553 CA LYS A 39 -9.333 8.462 20.065 1.00 0.00 C ATOM 554 C LYS A 39 -8.729 9.614 20.862 1.00 0.00 C ATOM 555 O LYS A 39 -8.239 9.439 21.978 1.00 0.00 O ATOM 556 CB LYS A 39 -10.861 8.525 20.136 1.00 0.00 C ATOM 557 CG LYS A 39 -11.549 8.016 18.881 1.00 0.00 C ATOM 558 CD LYS A 39 -13.061 8.131 18.989 1.00 0.00 C ATOM 559 CE LYS A 39 -13.525 9.567 18.800 1.00 0.00 C ATOM 560 NZ LYS A 39 -14.992 9.707 19.012 1.00 0.00 N ATOM 0 H LYS A 39 -9.586 6.581 20.954 1.00 0.00 H new ATOM 0 HA LYS A 39 -9.019 8.558 19.026 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -11.201 7.939 20.990 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -11.166 9.556 20.315 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -11.201 8.584 18.018 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -11.273 6.975 18.710 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -13.530 7.494 18.239 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -13.386 7.768 19.964 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -12.994 10.215 19.497 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -13.269 9.902 17.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -15.269 10.700 18.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -15.500 9.108 18.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -15.233 9.411 19.980 1.00 0.00 H new ATOM 574 N PRO A 40 -8.765 10.821 20.278 1.00 0.00 N ATOM 575 CA PRO A 40 -8.227 12.026 20.917 1.00 0.00 C ATOM 576 C PRO A 40 -9.063 12.471 22.112 1.00 0.00 C ATOM 577 O PRO A 40 -10.234 12.112 22.229 1.00 0.00 O ATOM 578 CB PRO A 40 -8.285 13.074 19.803 1.00 0.00 C ATOM 579 CG PRO A 40 -9.372 12.605 18.898 1.00 0.00 C ATOM 580 CD PRO A 40 -9.333 11.103 18.949 1.00 0.00 C ATOM 0 HA PRO A 40 -7.226 11.863 21.316 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -8.502 14.065 20.202 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -7.334 13.144 19.276 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -10.341 12.982 19.224 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -9.216 12.965 17.881 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -10.328 10.671 18.837 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -8.715 10.690 18.152 1.00 0.00 H new ATOM 588 N SER A 41 -8.453 13.254 22.996 1.00 0.00 N ATOM 589 CA SER A 41 -9.141 13.745 24.184 1.00 0.00 C ATOM 590 C SER A 41 -10.388 14.536 23.802 1.00 0.00 C ATOM 591 O SER A 41 -10.632 14.802 22.625 1.00 0.00 O ATOM 592 CB SER A 41 -8.203 14.621 25.017 1.00 0.00 C ATOM 593 OG SER A 41 -7.920 15.840 24.352 1.00 0.00 O ATOM 0 H SER A 41 -7.484 13.562 22.912 1.00 0.00 H new ATOM 0 HA SER A 41 -9.446 12.884 24.779 1.00 0.00 H new ATOM 0 HB2 SER A 41 -8.658 14.828 25.985 1.00 0.00 H new ATOM 0 HB3 SER A 41 -7.274 14.084 25.210 1.00 0.00 H new ATOM 0 HG SER A 41 -7.320 16.383 24.905 1.00 0.00 H new ATOM 599 N GLY A 42 -11.176 14.909 24.806 1.00 0.00 N ATOM 600 CA GLY A 42 -12.389 15.666 24.556 1.00 0.00 C ATOM 601 C GLY A 42 -12.554 16.829 25.513 1.00 0.00 C ATOM 602 O GLY A 42 -12.362 16.699 26.722 1.00 0.00 O ATOM 0 H GLY A 42 -10.996 14.700 25.788 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -12.375 16.041 23.533 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -13.251 15.004 24.641 1.00 0.00 H new ATOM 606 N PRO A 43 -12.917 18.001 24.969 1.00 0.00 N ATOM 607 CA PRO A 43 -13.115 19.215 25.765 1.00 0.00 C ATOM 608 C PRO A 43 -14.352 19.132 26.652 1.00 0.00 C ATOM 609 O PRO A 43 -15.248 18.323 26.410 1.00 0.00 O ATOM 610 CB PRO A 43 -13.288 20.308 24.708 1.00 0.00 C ATOM 611 CG PRO A 43 -13.795 19.593 23.503 1.00 0.00 C ATOM 612 CD PRO A 43 -13.163 18.229 23.535 1.00 0.00 C ATOM 0 HA PRO A 43 -12.286 19.392 26.450 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -13.991 21.072 25.040 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -12.344 20.812 24.501 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -14.882 19.520 23.521 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -13.527 20.126 22.591 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -13.823 17.470 23.115 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -12.238 18.201 22.959 1.00 0.00 H new ATOM 620 N SER A 44 -14.395 19.973 27.681 1.00 0.00 N ATOM 621 CA SER A 44 -15.522 19.992 28.607 1.00 0.00 C ATOM 622 C SER A 44 -16.760 20.589 27.944 1.00 0.00 C ATOM 623 O SER A 44 -17.046 21.777 28.094 1.00 0.00 O ATOM 624 CB SER A 44 -15.165 20.791 29.861 1.00 0.00 C ATOM 625 OG SER A 44 -14.744 22.102 29.528 1.00 0.00 O ATOM 0 H SER A 44 -13.663 20.650 27.894 1.00 0.00 H new ATOM 0 HA SER A 44 -15.744 18.964 28.892 1.00 0.00 H new ATOM 0 HB2 SER A 44 -16.030 20.841 30.523 1.00 0.00 H new ATOM 0 HB3 SER A 44 -14.373 20.280 30.409 1.00 0.00 H new ATOM 0 HG SER A 44 -15.380 22.500 28.898 1.00 0.00 H new ATOM 631 N SER A 45 -17.490 19.756 27.210 1.00 0.00 N ATOM 632 CA SER A 45 -18.696 20.201 26.521 1.00 0.00 C ATOM 633 C SER A 45 -19.774 20.609 27.520 1.00 0.00 C ATOM 634 O SER A 45 -19.889 20.028 28.598 1.00 0.00 O ATOM 635 CB SER A 45 -19.224 19.094 25.607 1.00 0.00 C ATOM 636 OG SER A 45 -18.395 18.932 24.469 1.00 0.00 O ATOM 0 H SER A 45 -17.268 18.769 27.077 1.00 0.00 H new ATOM 0 HA SER A 45 -18.439 21.070 25.916 1.00 0.00 H new ATOM 0 HB2 SER A 45 -19.275 18.156 26.160 1.00 0.00 H new ATOM 0 HB3 SER A 45 -20.239 19.333 25.290 1.00 0.00 H new ATOM 0 HG SER A 45 -18.754 18.217 23.902 1.00 0.00 H new ATOM 642 N GLY A 46 -20.563 21.614 27.153 1.00 0.00 N ATOM 643 CA GLY A 46 -21.622 22.084 28.027 1.00 0.00 C ATOM 644 C GLY A 46 -21.093 22.607 29.348 1.00 0.00 C ATOM 645 O GLY A 46 -19.911 22.426 29.634 1.00 0.00 O ATOM 0 H GLY A 46 -20.488 22.111 26.266 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -22.180 22.874 27.524 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -22.322 21.270 28.216 1.00 0.00 H new TER 649 GLY A 46 HETATM 650 ZN ZN A 201 -1.237 4.700 7.724 1.00 0.00 ZN