USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 299 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 Set 1.1: A 24 SER OG : rot 129:sc= 0.502 USER MOD Set 1.2: A 26 SER OG : rot 180:sc= 0.503 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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 156:sc= -0.353 (180deg=-1.12) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl -117:sc= -0.35 (180deg=-0.394) USER MOD Single : A 34 THR OG1 : rot -78:sc= 1.15 USER MOD Single : A 36 SER OG : 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 45:sc= 0.596 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -24.865 9.776 5.510 1.00 0.00 N ATOM 2 CA GLY A 1 -24.006 8.615 5.364 1.00 0.00 C ATOM 3 C GLY A 1 -23.896 7.811 6.644 1.00 0.00 C ATOM 4 O GLY A 1 -23.115 8.149 7.534 1.00 0.00 O ATOM 0 H1 GLY A 1 -24.907 10.292 4.608 1.00 0.00 H new ATOM 0 H2 GLY A 1 -25.822 9.469 5.778 1.00 0.00 H new ATOM 0 H3 GLY A 1 -24.482 10.400 6.248 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -24.394 7.977 4.570 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -23.012 8.939 5.055 1.00 0.00 H new ATOM 8 N SER A 2 -24.682 6.743 6.739 1.00 0.00 N ATOM 9 CA SER A 2 -24.674 5.891 7.922 1.00 0.00 C ATOM 10 C SER A 2 -24.406 4.437 7.543 1.00 0.00 C ATOM 11 O SER A 2 -24.461 4.070 6.369 1.00 0.00 O ATOM 12 CB SER A 2 -26.008 5.999 8.664 1.00 0.00 C ATOM 13 OG SER A 2 -26.043 7.154 9.484 1.00 0.00 O ATOM 0 H SER A 2 -25.332 6.447 6.011 1.00 0.00 H new ATOM 0 HA SER A 2 -23.873 6.231 8.578 1.00 0.00 H new ATOM 0 HB2 SER A 2 -26.826 6.035 7.945 1.00 0.00 H new ATOM 0 HB3 SER A 2 -26.160 5.110 9.276 1.00 0.00 H new ATOM 0 HG SER A 2 -26.906 7.201 9.946 1.00 0.00 H new ATOM 19 N SER A 3 -24.116 3.614 8.546 1.00 0.00 N ATOM 20 CA SER A 3 -23.836 2.201 8.319 1.00 0.00 C ATOM 21 C SER A 3 -25.122 1.381 8.349 1.00 0.00 C ATOM 22 O SER A 3 -26.068 1.714 9.062 1.00 0.00 O ATOM 23 CB SER A 3 -22.858 1.678 9.372 1.00 0.00 C ATOM 24 OG SER A 3 -21.684 2.470 9.417 1.00 0.00 O ATOM 0 H SER A 3 -24.069 3.902 9.524 1.00 0.00 H new ATOM 0 HA SER A 3 -23.384 2.099 7.332 1.00 0.00 H new ATOM 0 HB2 SER A 3 -23.338 1.678 10.351 1.00 0.00 H new ATOM 0 HB3 SER A 3 -22.595 0.645 9.147 1.00 0.00 H new ATOM 0 HG SER A 3 -21.076 2.116 10.099 1.00 0.00 H new ATOM 30 N GLY A 4 -25.149 0.304 7.569 1.00 0.00 N ATOM 31 CA GLY A 4 -26.322 -0.548 7.521 1.00 0.00 C ATOM 32 C GLY A 4 -26.413 -1.337 6.230 1.00 0.00 C ATOM 33 O GLY A 4 -26.621 -2.550 6.249 1.00 0.00 O ATOM 0 H GLY A 4 -24.379 0.007 6.970 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -26.301 -1.238 8.364 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -27.217 0.064 7.633 1.00 0.00 H new ATOM 37 N SER A 5 -26.259 -0.646 5.104 1.00 0.00 N ATOM 38 CA SER A 5 -26.330 -1.289 3.797 1.00 0.00 C ATOM 39 C SER A 5 -25.467 -2.547 3.763 1.00 0.00 C ATOM 40 O SER A 5 -24.252 -2.474 3.579 1.00 0.00 O ATOM 41 CB SER A 5 -25.882 -0.319 2.703 1.00 0.00 C ATOM 42 OG SER A 5 -26.622 0.888 2.757 1.00 0.00 O ATOM 0 H SER A 5 -26.084 0.358 5.071 1.00 0.00 H new ATOM 0 HA SER A 5 -27.366 -1.575 3.616 1.00 0.00 H new ATOM 0 HB2 SER A 5 -24.820 -0.103 2.817 1.00 0.00 H new ATOM 0 HB3 SER A 5 -26.010 -0.784 1.726 1.00 0.00 H new ATOM 0 HG SER A 5 -26.315 1.492 2.049 1.00 0.00 H new ATOM 48 N SER A 6 -26.104 -3.700 3.941 1.00 0.00 N ATOM 49 CA SER A 6 -25.395 -4.974 3.934 1.00 0.00 C ATOM 50 C SER A 6 -24.565 -5.127 2.663 1.00 0.00 C ATOM 51 O SER A 6 -24.777 -4.418 1.680 1.00 0.00 O ATOM 52 CB SER A 6 -26.386 -6.133 4.052 1.00 0.00 C ATOM 53 OG SER A 6 -27.009 -6.145 5.324 1.00 0.00 O ATOM 0 H SER A 6 -27.110 -3.778 4.092 1.00 0.00 H new ATOM 0 HA SER A 6 -24.722 -4.992 4.791 1.00 0.00 H new ATOM 0 HB2 SER A 6 -27.144 -6.048 3.273 1.00 0.00 H new ATOM 0 HB3 SER A 6 -25.867 -7.077 3.889 1.00 0.00 H new ATOM 0 HG SER A 6 -27.639 -6.894 5.373 1.00 0.00 H new ATOM 59 N GLY A 7 -23.617 -6.059 2.692 1.00 0.00 N ATOM 60 CA GLY A 7 -22.768 -6.289 1.537 1.00 0.00 C ATOM 61 C GLY A 7 -21.311 -6.466 1.916 1.00 0.00 C ATOM 62 O GLY A 7 -20.870 -5.985 2.959 1.00 0.00 O ATOM 0 H GLY A 7 -23.422 -6.658 3.494 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -23.113 -7.177 1.007 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -22.862 -5.450 0.848 1.00 0.00 H new ATOM 66 N ALA A 8 -20.561 -7.161 1.066 1.00 0.00 N ATOM 67 CA ALA A 8 -19.145 -7.401 1.317 1.00 0.00 C ATOM 68 C ALA A 8 -18.317 -7.162 0.059 1.00 0.00 C ATOM 69 O ALA A 8 -18.449 -7.884 -0.929 1.00 0.00 O ATOM 70 CB ALA A 8 -18.932 -8.817 1.830 1.00 0.00 C ATOM 0 H ALA A 8 -20.910 -7.567 0.198 1.00 0.00 H new ATOM 0 HA ALA A 8 -18.812 -6.697 2.079 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -17.870 -8.982 2.013 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -19.486 -8.955 2.759 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -19.287 -9.531 1.087 1.00 0.00 H new ATOM 76 N GLY A 9 -17.463 -6.144 0.102 1.00 0.00 N ATOM 77 CA GLY A 9 -16.627 -5.828 -1.041 1.00 0.00 C ATOM 78 C GLY A 9 -15.540 -4.826 -0.705 1.00 0.00 C ATOM 79 O GLY A 9 -15.421 -3.789 -1.357 1.00 0.00 O ATOM 0 H GLY A 9 -17.335 -5.532 0.908 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -16.170 -6.743 -1.417 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -17.249 -5.430 -1.843 1.00 0.00 H new ATOM 83 N GLU A 10 -14.747 -5.135 0.316 1.00 0.00 N ATOM 84 CA GLU A 10 -13.667 -4.251 0.738 1.00 0.00 C ATOM 85 C GLU A 10 -12.358 -5.021 0.880 1.00 0.00 C ATOM 86 O GLU A 10 -12.339 -6.251 0.831 1.00 0.00 O ATOM 87 CB GLU A 10 -14.020 -3.574 2.064 1.00 0.00 C ATOM 88 CG GLU A 10 -14.314 -4.554 3.188 1.00 0.00 C ATOM 89 CD GLU A 10 -13.058 -5.197 3.744 1.00 0.00 C ATOM 90 OE1 GLU A 10 -12.169 -4.455 4.210 1.00 0.00 O ATOM 91 OE2 GLU A 10 -12.964 -6.442 3.711 1.00 0.00 O ATOM 0 H GLU A 10 -14.832 -5.990 0.866 1.00 0.00 H new ATOM 0 HA GLU A 10 -13.538 -3.487 -0.028 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -13.195 -2.928 2.363 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -14.889 -2.933 1.915 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -14.838 -4.034 3.990 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -14.984 -5.332 2.821 1.00 0.00 H new ATOM 98 N LYS A 11 -11.263 -4.289 1.057 1.00 0.00 N ATOM 99 CA LYS A 11 -9.948 -4.901 1.207 1.00 0.00 C ATOM 100 C LYS A 11 -9.172 -4.249 2.347 1.00 0.00 C ATOM 101 O LYS A 11 -9.346 -3.069 2.653 1.00 0.00 O ATOM 102 CB LYS A 11 -9.156 -4.783 -0.097 1.00 0.00 C ATOM 103 CG LYS A 11 -8.765 -3.357 -0.444 1.00 0.00 C ATOM 104 CD LYS A 11 -9.835 -2.674 -1.280 1.00 0.00 C ATOM 105 CE LYS A 11 -9.858 -1.172 -1.036 1.00 0.00 C ATOM 106 NZ LYS A 11 -10.571 -0.825 0.224 1.00 0.00 N ATOM 0 H LYS A 11 -11.260 -3.270 1.100 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.090 -5.955 1.444 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.254 -5.390 -0.021 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.750 -5.196 -0.912 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.601 -2.790 0.473 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.822 -3.360 -0.990 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.653 -2.869 -2.337 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.811 -3.098 -1.041 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.836 -0.796 -0.990 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.343 -0.675 -1.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.564 0.207 0.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.554 -1.161 0.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.093 -1.278 1.029 1.00 0.00 H new ATOM 120 N PRO A 12 -8.294 -5.033 2.990 1.00 0.00 N ATOM 121 CA PRO A 12 -7.472 -4.552 4.105 1.00 0.00 C ATOM 122 C PRO A 12 -6.405 -3.560 3.653 1.00 0.00 C ATOM 123 O PRO A 12 -6.141 -2.567 4.330 1.00 0.00 O ATOM 124 CB PRO A 12 -6.822 -5.829 4.643 1.00 0.00 C ATOM 125 CG PRO A 12 -6.804 -6.763 3.482 1.00 0.00 C ATOM 126 CD PRO A 12 -8.035 -6.449 2.679 1.00 0.00 C ATOM 0 HA PRO A 12 -8.064 -4.014 4.846 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.814 -5.636 5.011 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.391 -6.243 5.475 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.903 -6.626 2.885 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.810 -7.801 3.816 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.869 -6.602 1.613 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.874 -7.083 2.965 1.00 0.00 H new ATOM 134 N TYR A 13 -5.796 -3.837 2.505 1.00 0.00 N ATOM 135 CA TYR A 13 -4.756 -2.969 1.964 1.00 0.00 C ATOM 136 C TYR A 13 -5.367 -1.803 1.193 1.00 0.00 C ATOM 137 O TYR A 13 -6.550 -1.817 0.857 1.00 0.00 O ATOM 138 CB TYR A 13 -3.823 -3.766 1.052 1.00 0.00 C ATOM 139 CG TYR A 13 -3.544 -5.168 1.545 1.00 0.00 C ATOM 140 CD1 TYR A 13 -2.741 -5.388 2.657 1.00 0.00 C ATOM 141 CD2 TYR A 13 -4.086 -6.273 0.900 1.00 0.00 C ATOM 142 CE1 TYR A 13 -2.483 -6.667 3.111 1.00 0.00 C ATOM 143 CE2 TYR A 13 -3.836 -7.556 1.347 1.00 0.00 C ATOM 144 CZ TYR A 13 -3.033 -7.748 2.453 1.00 0.00 C ATOM 145 OH TYR A 13 -2.781 -9.023 2.903 1.00 0.00 O ATOM 0 H TYR A 13 -6.004 -4.655 1.932 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.181 -2.567 2.799 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.262 -3.821 0.056 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.879 -3.230 0.955 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.311 -4.544 3.176 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.714 -6.126 0.034 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.854 -6.820 3.976 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.266 -8.404 0.834 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.243 -9.670 2.330 1.00 0.00 H new ATOM 155 N GLY A 14 -4.548 -0.793 0.914 1.00 0.00 N ATOM 156 CA GLY A 14 -5.023 0.367 0.184 1.00 0.00 C ATOM 157 C GLY A 14 -4.334 1.646 0.616 1.00 0.00 C ATOM 158 O GLY A 14 -4.175 1.902 1.810 1.00 0.00 O ATOM 0 H GLY A 14 -3.564 -0.758 1.181 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.860 0.213 -0.883 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.098 0.470 0.331 1.00 0.00 H new ATOM 162 N CYS A 15 -3.921 2.452 -0.357 1.00 0.00 N ATOM 163 CA CYS A 15 -3.242 3.710 -0.072 1.00 0.00 C ATOM 164 C CYS A 15 -4.251 4.816 0.228 1.00 0.00 C ATOM 165 O CYS A 15 -5.378 4.793 -0.266 1.00 0.00 O ATOM 166 CB CYS A 15 -2.359 4.117 -1.253 1.00 0.00 C ATOM 167 SG CYS A 15 -1.802 5.850 -1.204 1.00 0.00 S ATOM 0 H CYS A 15 -4.045 2.256 -1.350 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.615 3.565 0.808 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.485 3.466 -1.280 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.910 3.950 -2.179 1.00 0.00 H new ATOM 172 N SER A 16 -3.836 5.783 1.040 1.00 0.00 N ATOM 173 CA SER A 16 -4.703 6.896 1.408 1.00 0.00 C ATOM 174 C SER A 16 -4.178 8.208 0.832 1.00 0.00 C ATOM 175 O SER A 16 -4.952 9.061 0.400 1.00 0.00 O ATOM 176 CB SER A 16 -4.813 7.002 2.930 1.00 0.00 C ATOM 177 OG SER A 16 -3.546 7.247 3.517 1.00 0.00 O ATOM 0 H SER A 16 -2.905 5.818 1.455 1.00 0.00 H new ATOM 0 HA SER A 16 -5.692 6.707 0.991 1.00 0.00 H new ATOM 0 HB2 SER A 16 -5.501 7.806 3.193 1.00 0.00 H new ATOM 0 HB3 SER A 16 -5.232 6.080 3.333 1.00 0.00 H new ATOM 0 HG SER A 16 -3.643 7.312 4.490 1.00 0.00 H new ATOM 183 N GLU A 17 -2.858 8.360 0.830 1.00 0.00 N ATOM 184 CA GLU A 17 -2.229 9.567 0.308 1.00 0.00 C ATOM 185 C GLU A 17 -2.918 10.029 -0.973 1.00 0.00 C ATOM 186 O GLU A 17 -3.196 11.216 -1.148 1.00 0.00 O ATOM 187 CB GLU A 17 -0.743 9.321 0.041 1.00 0.00 C ATOM 188 CG GLU A 17 0.070 9.077 1.301 1.00 0.00 C ATOM 189 CD GLU A 17 0.387 10.358 2.048 1.00 0.00 C ATOM 190 OE1 GLU A 17 1.008 11.258 1.445 1.00 0.00 O ATOM 191 OE2 GLU A 17 0.013 10.460 3.235 1.00 0.00 O ATOM 0 H GLU A 17 -2.203 7.662 1.184 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.330 10.352 1.058 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.639 8.461 -0.620 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.330 10.181 -0.487 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.480 8.404 1.959 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.001 8.575 1.037 1.00 0.00 H new ATOM 198 N CYS A 18 -3.189 9.083 -1.866 1.00 0.00 N ATOM 199 CA CYS A 18 -3.844 9.391 -3.131 1.00 0.00 C ATOM 200 C CYS A 18 -5.118 8.568 -3.299 1.00 0.00 C ATOM 201 O CYS A 18 -6.101 9.036 -3.871 1.00 0.00 O ATOM 202 CB CYS A 18 -2.893 9.122 -4.300 1.00 0.00 C ATOM 203 SG CYS A 18 -2.536 7.358 -4.577 1.00 0.00 S ATOM 0 H CYS A 18 -2.965 8.096 -1.737 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.113 10.447 -3.124 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.324 9.542 -5.209 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.955 9.648 -4.120 1.00 0.00 H new ATOM 208 N GLY A 19 -5.092 7.338 -2.794 1.00 0.00 N ATOM 209 CA GLY A 19 -6.250 6.469 -2.898 1.00 0.00 C ATOM 210 C GLY A 19 -6.081 5.401 -3.960 1.00 0.00 C ATOM 211 O GLY A 19 -6.789 5.399 -4.967 1.00 0.00 O ATOM 0 H GLY A 19 -4.290 6.928 -2.315 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.431 5.993 -1.934 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.131 7.069 -3.127 1.00 0.00 H new ATOM 215 N LYS A 20 -5.139 4.491 -3.737 1.00 0.00 N ATOM 216 CA LYS A 20 -4.877 3.413 -4.682 1.00 0.00 C ATOM 217 C LYS A 20 -4.905 2.057 -3.983 1.00 0.00 C ATOM 218 O LYS A 20 -4.128 1.808 -3.061 1.00 0.00 O ATOM 219 CB LYS A 20 -3.522 3.620 -5.362 1.00 0.00 C ATOM 220 CG LYS A 20 -3.436 3.004 -6.748 1.00 0.00 C ATOM 221 CD LYS A 20 -2.064 3.214 -7.367 1.00 0.00 C ATOM 222 CE LYS A 20 -1.820 2.251 -8.519 1.00 0.00 C ATOM 223 NZ LYS A 20 -2.455 2.723 -9.781 1.00 0.00 N ATOM 0 H LYS A 20 -4.544 4.479 -2.909 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.662 3.429 -5.438 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.322 4.689 -5.436 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.741 3.192 -4.734 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.649 1.937 -6.687 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.198 3.445 -7.391 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.978 4.240 -7.724 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.295 3.076 -6.607 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.747 2.134 -8.674 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.213 1.268 -8.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.266 2.039 -10.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.482 2.810 -9.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.061 3.649 -10.042 1.00 0.00 H new ATOM 237 N ALA A 21 -5.803 1.185 -4.428 1.00 0.00 N ATOM 238 CA ALA A 21 -5.929 -0.146 -3.846 1.00 0.00 C ATOM 239 C ALA A 21 -5.180 -1.181 -4.679 1.00 0.00 C ATOM 240 O ALA A 21 -4.980 -1.000 -5.880 1.00 0.00 O ATOM 241 CB ALA A 21 -7.396 -0.529 -3.718 1.00 0.00 C ATOM 0 H ALA A 21 -6.454 1.376 -5.190 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.483 -0.126 -2.852 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.475 -1.525 -3.282 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.905 0.190 -3.076 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -7.860 -0.527 -4.704 1.00 0.00 H new ATOM 247 N PHE A 22 -4.768 -2.267 -4.033 1.00 0.00 N ATOM 248 CA PHE A 22 -4.040 -3.331 -4.713 1.00 0.00 C ATOM 249 C PHE A 22 -4.565 -4.702 -4.298 1.00 0.00 C ATOM 250 O PHE A 22 -5.272 -4.831 -3.298 1.00 0.00 O ATOM 251 CB PHE A 22 -2.544 -3.231 -4.406 1.00 0.00 C ATOM 252 CG PHE A 22 -1.951 -1.893 -4.744 1.00 0.00 C ATOM 253 CD1 PHE A 22 -2.123 -0.811 -3.896 1.00 0.00 C ATOM 254 CD2 PHE A 22 -1.222 -1.717 -5.909 1.00 0.00 C ATOM 255 CE1 PHE A 22 -1.578 0.422 -4.203 1.00 0.00 C ATOM 256 CE2 PHE A 22 -0.675 -0.487 -6.221 1.00 0.00 C ATOM 257 CZ PHE A 22 -0.854 0.584 -5.368 1.00 0.00 C ATOM 0 H PHE A 22 -4.926 -2.433 -3.039 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.193 -3.213 -5.786 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.384 -3.433 -3.347 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.015 -4.005 -4.962 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.689 -0.932 -2.984 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.080 -2.551 -6.581 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.718 1.257 -3.533 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.108 -0.363 -7.132 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.429 1.546 -5.611 1.00 0.00 H new ATOM 267 N SER A 23 -4.214 -5.723 -5.073 1.00 0.00 N ATOM 268 CA SER A 23 -4.653 -7.084 -4.789 1.00 0.00 C ATOM 269 C SER A 23 -3.940 -7.640 -3.560 1.00 0.00 C ATOM 270 O SER A 23 -4.565 -8.233 -2.680 1.00 0.00 O ATOM 271 CB SER A 23 -4.394 -7.989 -5.995 1.00 0.00 C ATOM 272 OG SER A 23 -5.451 -7.900 -6.935 1.00 0.00 O ATOM 0 H SER A 23 -3.627 -5.634 -5.902 1.00 0.00 H new ATOM 0 HA SER A 23 -5.724 -7.058 -4.586 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.455 -7.706 -6.471 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.285 -9.021 -5.662 1.00 0.00 H new ATOM 0 HG SER A 23 -5.261 -8.486 -7.697 1.00 0.00 H new ATOM 278 N SER A 24 -2.627 -7.444 -3.507 1.00 0.00 N ATOM 279 CA SER A 24 -1.826 -7.928 -2.388 1.00 0.00 C ATOM 280 C SER A 24 -1.269 -6.764 -1.575 1.00 0.00 C ATOM 281 O SER A 24 -1.546 -5.600 -1.864 1.00 0.00 O ATOM 282 CB SER A 24 -0.679 -8.805 -2.896 1.00 0.00 C ATOM 283 OG SER A 24 0.422 -8.015 -3.309 1.00 0.00 O ATOM 0 H SER A 24 -2.095 -6.953 -4.226 1.00 0.00 H new ATOM 0 HA SER A 24 -2.471 -8.524 -1.742 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.364 -9.490 -2.109 1.00 0.00 H new ATOM 0 HB3 SER A 24 -1.026 -9.416 -3.730 1.00 0.00 H new ATOM 0 HG SER A 24 1.239 -8.341 -2.877 1.00 0.00 H new ATOM 289 N LYS A 25 -0.482 -7.087 -0.554 1.00 0.00 N ATOM 290 CA LYS A 25 0.116 -6.071 0.303 1.00 0.00 C ATOM 291 C LYS A 25 1.417 -5.549 -0.299 1.00 0.00 C ATOM 292 O LYS A 25 1.679 -4.346 -0.287 1.00 0.00 O ATOM 293 CB LYS A 25 0.380 -6.641 1.698 1.00 0.00 C ATOM 294 CG LYS A 25 0.588 -5.577 2.761 1.00 0.00 C ATOM 295 CD LYS A 25 2.051 -5.181 2.876 1.00 0.00 C ATOM 296 CE LYS A 25 2.788 -6.054 3.880 1.00 0.00 C ATOM 297 NZ LYS A 25 3.189 -7.361 3.289 1.00 0.00 N ATOM 0 H LYS A 25 -0.244 -8.046 -0.300 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.586 -5.241 0.384 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.460 -7.273 1.988 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.262 -7.281 1.659 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.010 -4.698 2.519 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.234 -5.948 3.723 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.529 -5.264 1.900 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.123 -4.136 3.179 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.674 -5.529 4.236 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.151 -6.228 4.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.000 -7.745 3.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.392 -8.027 3.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.455 -7.225 2.293 1.00 0.00 H new ATOM 311 N SER A 26 2.228 -6.461 -0.825 1.00 0.00 N ATOM 312 CA SER A 26 3.503 -6.092 -1.430 1.00 0.00 C ATOM 313 C SER A 26 3.308 -5.019 -2.497 1.00 0.00 C ATOM 314 O SER A 26 4.149 -4.136 -2.667 1.00 0.00 O ATOM 315 CB SER A 26 4.175 -7.322 -2.043 1.00 0.00 C ATOM 316 OG SER A 26 3.212 -8.259 -2.491 1.00 0.00 O ATOM 0 H SER A 26 2.025 -7.460 -0.845 1.00 0.00 H new ATOM 0 HA SER A 26 4.145 -5.688 -0.648 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.806 -7.017 -2.878 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.826 -7.790 -1.305 1.00 0.00 H new ATOM 0 HG SER A 26 3.667 -9.035 -2.880 1.00 0.00 H new ATOM 322 N TYR A 27 2.193 -5.104 -3.215 1.00 0.00 N ATOM 323 CA TYR A 27 1.887 -4.143 -4.268 1.00 0.00 C ATOM 324 C TYR A 27 1.633 -2.757 -3.683 1.00 0.00 C ATOM 325 O TYR A 27 1.867 -1.741 -4.339 1.00 0.00 O ATOM 326 CB TYR A 27 0.668 -4.602 -5.068 1.00 0.00 C ATOM 327 CG TYR A 27 1.014 -5.480 -6.250 1.00 0.00 C ATOM 328 CD1 TYR A 27 1.899 -5.044 -7.228 1.00 0.00 C ATOM 329 CD2 TYR A 27 0.458 -6.746 -6.386 1.00 0.00 C ATOM 330 CE1 TYR A 27 2.218 -5.843 -8.309 1.00 0.00 C ATOM 331 CE2 TYR A 27 0.773 -7.552 -7.463 1.00 0.00 C ATOM 332 CZ TYR A 27 1.652 -7.096 -8.423 1.00 0.00 C ATOM 333 OH TYR A 27 1.969 -7.895 -9.497 1.00 0.00 O ATOM 0 H TYR A 27 1.487 -5.828 -3.087 1.00 0.00 H new ATOM 0 HA TYR A 27 2.749 -4.085 -4.933 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.006 -5.147 -4.407 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.126 -3.725 -5.424 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.345 -4.064 -7.142 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.232 -7.106 -5.637 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.907 -5.488 -9.061 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.333 -8.534 -7.553 1.00 0.00 H new ATOM 0 HH TYR A 27 1.486 -8.745 -9.426 1.00 0.00 H new ATOM 343 N LEU A 28 1.153 -2.723 -2.445 1.00 0.00 N ATOM 344 CA LEU A 28 0.867 -1.462 -1.769 1.00 0.00 C ATOM 345 C LEU A 28 2.152 -0.799 -1.286 1.00 0.00 C ATOM 346 O LEU A 28 2.288 0.424 -1.333 1.00 0.00 O ATOM 347 CB LEU A 28 -0.076 -1.697 -0.588 1.00 0.00 C ATOM 348 CG LEU A 28 -0.312 -0.497 0.331 1.00 0.00 C ATOM 349 CD1 LEU A 28 -1.208 0.527 -0.348 1.00 0.00 C ATOM 350 CD2 LEU A 28 -0.919 -0.948 1.651 1.00 0.00 C ATOM 0 H LEU A 28 0.954 -3.554 -1.888 1.00 0.00 H new ATOM 0 HA LEU A 28 0.384 -0.796 -2.484 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.039 -2.026 -0.978 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.322 -2.516 0.012 1.00 0.00 H new ATOM 0 HG LEU A 28 0.650 -0.027 0.538 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.365 1.373 0.321 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.734 0.873 -1.266 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.168 0.069 -0.586 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.080 -0.081 2.292 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.872 -1.443 1.463 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.240 -1.644 2.145 1.00 0.00 H new ATOM 362 N ILE A 29 3.094 -1.614 -0.822 1.00 0.00 N ATOM 363 CA ILE A 29 4.370 -1.107 -0.333 1.00 0.00 C ATOM 364 C ILE A 29 5.157 -0.430 -1.451 1.00 0.00 C ATOM 365 O ILE A 29 5.661 0.681 -1.283 1.00 0.00 O ATOM 366 CB ILE A 29 5.228 -2.233 0.274 1.00 0.00 C ATOM 367 CG1 ILE A 29 4.478 -2.912 1.423 1.00 0.00 C ATOM 368 CG2 ILE A 29 6.560 -1.681 0.758 1.00 0.00 C ATOM 369 CD1 ILE A 29 5.060 -4.251 1.816 1.00 0.00 C ATOM 0 H ILE A 29 2.997 -2.628 -0.775 1.00 0.00 H new ATOM 0 HA ILE A 29 4.143 -0.376 0.443 1.00 0.00 H new ATOM 0 HB ILE A 29 5.424 -2.977 -0.498 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.486 -2.253 2.291 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.435 -3.048 1.135 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.155 -2.489 1.184 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.097 -1.238 -0.081 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.384 -0.920 1.518 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.479 -4.674 2.635 1.00 0.00 H new ATOM 0 HD12 ILE A 29 5.028 -4.927 0.961 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.094 -4.119 2.135 1.00 0.00 H new ATOM 381 N ILE A 30 5.256 -1.106 -2.590 1.00 0.00 N ATOM 382 CA ILE A 30 5.979 -0.569 -3.736 1.00 0.00 C ATOM 383 C ILE A 30 5.418 0.787 -4.153 1.00 0.00 C ATOM 384 O ILE A 30 6.160 1.673 -4.579 1.00 0.00 O ATOM 385 CB ILE A 30 5.921 -1.528 -4.939 1.00 0.00 C ATOM 386 CG1 ILE A 30 6.421 -2.917 -4.536 1.00 0.00 C ATOM 387 CG2 ILE A 30 6.743 -0.978 -6.096 1.00 0.00 C ATOM 388 CD1 ILE A 30 5.936 -4.022 -5.449 1.00 0.00 C ATOM 0 H ILE A 30 4.845 -2.027 -2.744 1.00 0.00 H new ATOM 0 HA ILE A 30 7.018 -0.451 -3.427 1.00 0.00 H new ATOM 0 HB ILE A 30 4.885 -1.616 -5.265 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.511 -2.914 -4.529 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.097 -3.130 -3.517 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.692 -1.667 -6.939 1.00 0.00 H new ATOM 0 HG22 ILE A 30 6.346 -0.008 -6.396 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.781 -0.864 -5.783 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.329 -4.978 -5.103 1.00 0.00 H new ATOM 0 HD12 ILE A 30 4.846 -4.052 -5.437 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.283 -3.833 -6.465 1.00 0.00 H new ATOM 400 N HIS A 31 4.104 0.942 -4.026 1.00 0.00 N ATOM 401 CA HIS A 31 3.443 2.191 -4.388 1.00 0.00 C ATOM 402 C HIS A 31 3.817 3.305 -3.415 1.00 0.00 C ATOM 403 O HIS A 31 4.074 4.437 -3.823 1.00 0.00 O ATOM 404 CB HIS A 31 1.926 2.002 -4.407 1.00 0.00 C ATOM 405 CG HIS A 31 1.165 3.284 -4.551 1.00 0.00 C ATOM 406 ND1 HIS A 31 0.874 3.854 -5.772 1.00 0.00 N ATOM 407 CD2 HIS A 31 0.634 4.108 -3.617 1.00 0.00 C ATOM 408 CE1 HIS A 31 0.197 4.973 -5.583 1.00 0.00 C ATOM 409 NE2 HIS A 31 0.038 5.149 -4.284 1.00 0.00 N ATOM 0 H HIS A 31 3.476 0.219 -3.675 1.00 0.00 H new ATOM 0 HA HIS A 31 3.779 2.476 -5.385 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.661 1.337 -5.229 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.618 1.508 -3.486 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.140 3.472 -6.680 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.672 3.972 -2.546 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.165 5.631 -6.359 1.00 0.00 H new ATOM 417 N MET A 32 3.846 2.975 -2.128 1.00 0.00 N ATOM 418 CA MET A 32 4.189 3.948 -1.098 1.00 0.00 C ATOM 419 C MET A 32 5.521 4.623 -1.409 1.00 0.00 C ATOM 420 O MET A 32 5.773 5.748 -0.978 1.00 0.00 O ATOM 421 CB MET A 32 4.255 3.271 0.272 1.00 0.00 C ATOM 422 CG MET A 32 2.912 3.197 0.980 1.00 0.00 C ATOM 423 SD MET A 32 2.594 4.638 2.017 1.00 0.00 S ATOM 424 CE MET A 32 1.386 5.510 1.023 1.00 0.00 C ATOM 0 H MET A 32 3.636 2.042 -1.774 1.00 0.00 H new ATOM 0 HA MET A 32 3.411 4.711 -1.081 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.648 2.262 0.151 1.00 0.00 H new ATOM 0 HB3 MET A 32 4.959 3.814 0.903 1.00 0.00 H new ATOM 0 HG2 MET A 32 2.119 3.106 0.238 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.878 2.297 1.594 1.00 0.00 H new ATOM 0 HE1 MET A 32 1.792 6.476 0.722 1.00 0.00 H new ATOM 0 HE2 MET A 32 1.152 4.922 0.136 1.00 0.00 H new ATOM 0 HE3 MET A 32 0.478 5.664 1.606 1.00 0.00 H new ATOM 434 N ARG A 33 6.370 3.929 -2.160 1.00 0.00 N ATOM 435 CA ARG A 33 7.676 4.461 -2.528 1.00 0.00 C ATOM 436 C ARG A 33 7.551 5.881 -3.073 1.00 0.00 C ATOM 437 O ARG A 33 8.375 6.747 -2.776 1.00 0.00 O ATOM 438 CB ARG A 33 8.343 3.560 -3.569 1.00 0.00 C ATOM 439 CG ARG A 33 8.843 2.241 -3.003 1.00 0.00 C ATOM 440 CD ARG A 33 9.807 1.555 -3.959 1.00 0.00 C ATOM 441 NE ARG A 33 10.993 2.367 -4.217 1.00 0.00 N ATOM 442 CZ ARG A 33 12.051 1.929 -4.891 1.00 0.00 C ATOM 443 NH1 ARG A 33 12.070 0.694 -5.372 1.00 0.00 N ATOM 444 NH2 ARG A 33 13.093 2.727 -5.084 1.00 0.00 N ATOM 0 H ARG A 33 6.176 2.997 -2.525 1.00 0.00 H new ATOM 0 HA ARG A 33 8.295 4.488 -1.631 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.632 3.356 -4.369 1.00 0.00 H new ATOM 0 HB3 ARG A 33 9.181 4.095 -4.016 1.00 0.00 H new ATOM 0 HG2 ARG A 33 9.339 2.418 -2.049 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.996 1.584 -2.805 1.00 0.00 H new ATOM 0 HD2 ARG A 33 10.109 0.594 -3.542 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.298 1.348 -4.900 1.00 0.00 H new ATOM 0 HE ARG A 33 11.010 3.322 -3.860 1.00 0.00 H new ATOM 0 HH11 ARG A 33 11.271 0.077 -5.225 1.00 0.00 H new ATOM 0 HH12 ARG A 33 12.884 0.361 -5.889 1.00 0.00 H new ATOM 0 HH21 ARG A 33 13.083 3.678 -4.715 1.00 0.00 H new ATOM 0 HH22 ARG A 33 13.905 2.390 -5.602 1.00 0.00 H new ATOM 458 N THR A 34 6.515 6.113 -3.873 1.00 0.00 N ATOM 459 CA THR A 34 6.283 7.426 -4.461 1.00 0.00 C ATOM 460 C THR A 34 5.920 8.451 -3.392 1.00 0.00 C ATOM 461 O THR A 34 6.502 9.534 -3.332 1.00 0.00 O ATOM 462 CB THR A 34 5.161 7.380 -5.514 1.00 0.00 C ATOM 463 OG1 THR A 34 3.975 6.816 -4.942 1.00 0.00 O ATOM 464 CG2 THR A 34 5.586 6.560 -6.723 1.00 0.00 C ATOM 0 H THR A 34 5.823 5.408 -4.128 1.00 0.00 H new ATOM 0 HA THR A 34 7.213 7.724 -4.945 1.00 0.00 H new ATOM 0 HB THR A 34 4.957 8.400 -5.840 1.00 0.00 H new ATOM 0 HG1 THR A 34 4.067 5.842 -4.892 1.00 0.00 H new ATOM 0 HG21 THR A 34 4.777 6.542 -7.453 1.00 0.00 H new ATOM 0 HG22 THR A 34 6.471 7.008 -7.174 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.815 5.541 -6.410 1.00 0.00 H new ATOM 472 N HIS A 35 4.953 8.102 -2.549 1.00 0.00 N ATOM 473 CA HIS A 35 4.513 8.991 -1.480 1.00 0.00 C ATOM 474 C HIS A 35 5.613 9.177 -0.439 1.00 0.00 C ATOM 475 O HIS A 35 5.672 8.449 0.552 1.00 0.00 O ATOM 476 CB HIS A 35 3.252 8.438 -0.815 1.00 0.00 C ATOM 477 CG HIS A 35 2.034 8.512 -1.683 1.00 0.00 C ATOM 478 ND1 HIS A 35 1.627 9.670 -2.311 1.00 0.00 N ATOM 479 CD2 HIS A 35 1.134 7.562 -2.028 1.00 0.00 C ATOM 480 CE1 HIS A 35 0.528 9.430 -3.003 1.00 0.00 C ATOM 481 NE2 HIS A 35 0.208 8.158 -2.849 1.00 0.00 N ATOM 0 H HIS A 35 4.459 7.210 -2.586 1.00 0.00 H new ATOM 0 HA HIS A 35 4.287 9.963 -1.919 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.425 7.399 -0.534 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.065 8.990 0.106 1.00 0.00 H new ATOM 0 HD1 HIS A 35 2.101 10.571 -2.251 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.142 6.528 -1.716 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.016 10.151 -3.594 1.00 0.00 H new ATOM 489 N SER A 36 6.482 10.154 -0.672 1.00 0.00 N ATOM 490 CA SER A 36 7.583 10.432 0.243 1.00 0.00 C ATOM 491 C SER A 36 8.279 9.141 0.663 1.00 0.00 C ATOM 492 O SER A 36 8.625 8.960 1.830 1.00 0.00 O ATOM 493 CB SER A 36 7.072 11.174 1.479 1.00 0.00 C ATOM 494 OG SER A 36 8.076 12.015 2.020 1.00 0.00 O ATOM 0 H SER A 36 6.446 10.767 -1.487 1.00 0.00 H new ATOM 0 HA SER A 36 8.305 11.061 -0.277 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.198 11.769 1.214 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.751 10.454 2.232 1.00 0.00 H new ATOM 0 HG SER A 36 7.724 12.479 2.808 1.00 0.00 H new ATOM 500 N GLY A 37 8.483 8.246 -0.299 1.00 0.00 N ATOM 501 CA GLY A 37 9.136 6.983 -0.011 1.00 0.00 C ATOM 502 C GLY A 37 10.637 7.048 -0.211 1.00 0.00 C ATOM 503 O GLY A 37 11.223 6.170 -0.844 1.00 0.00 O ATOM 0 H GLY A 37 8.207 8.374 -1.273 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.922 6.693 1.018 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.720 6.207 -0.654 1.00 0.00 H new ATOM 507 N GLU A 38 11.260 8.090 0.329 1.00 0.00 N ATOM 508 CA GLU A 38 12.702 8.267 0.203 1.00 0.00 C ATOM 509 C GLU A 38 13.225 9.239 1.257 1.00 0.00 C ATOM 510 O GLU A 38 12.486 10.086 1.758 1.00 0.00 O ATOM 511 CB GLU A 38 13.056 8.775 -1.196 1.00 0.00 C ATOM 512 CG GLU A 38 12.425 10.115 -1.534 1.00 0.00 C ATOM 513 CD GLU A 38 12.458 10.416 -3.020 1.00 0.00 C ATOM 514 OE1 GLU A 38 13.555 10.701 -3.544 1.00 0.00 O ATOM 515 OE2 GLU A 38 11.386 10.367 -3.659 1.00 0.00 O ATOM 0 H GLU A 38 10.789 8.824 0.858 1.00 0.00 H new ATOM 0 HA GLU A 38 13.176 7.298 0.360 1.00 0.00 H new ATOM 0 HB2 GLU A 38 14.139 8.862 -1.279 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.738 8.037 -1.933 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.391 10.123 -1.188 1.00 0.00 H new ATOM 0 HG3 GLU A 38 12.948 10.905 -0.995 1.00 0.00 H new ATOM 522 N LYS A 39 14.505 9.110 1.589 1.00 0.00 N ATOM 523 CA LYS A 39 15.130 9.976 2.582 1.00 0.00 C ATOM 524 C LYS A 39 16.266 10.783 1.962 1.00 0.00 C ATOM 525 O LYS A 39 16.997 10.306 1.094 1.00 0.00 O ATOM 526 CB LYS A 39 15.660 9.144 3.752 1.00 0.00 C ATOM 527 CG LYS A 39 14.615 8.855 4.816 1.00 0.00 C ATOM 528 CD LYS A 39 15.037 7.705 5.714 1.00 0.00 C ATOM 529 CE LYS A 39 15.887 8.189 6.879 1.00 0.00 C ATOM 530 NZ LYS A 39 16.646 7.076 7.512 1.00 0.00 N ATOM 0 H LYS A 39 15.131 8.413 1.184 1.00 0.00 H new ATOM 0 HA LYS A 39 14.374 10.670 2.950 1.00 0.00 H new ATOM 0 HB2 LYS A 39 16.047 8.200 3.369 1.00 0.00 H new ATOM 0 HB3 LYS A 39 16.498 9.670 4.211 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.452 9.748 5.419 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.665 8.615 4.339 1.00 0.00 H new ATOM 0 HD2 LYS A 39 14.152 7.196 6.095 1.00 0.00 H new ATOM 0 HD3 LYS A 39 15.599 6.975 5.132 1.00 0.00 H new ATOM 0 HE2 LYS A 39 16.584 8.950 6.528 1.00 0.00 H new ATOM 0 HE3 LYS A 39 15.247 8.662 7.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 17.213 7.447 8.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 15.981 6.361 7.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 17.276 6.641 6.808 1.00 0.00 H new ATOM 544 N PRO A 40 16.421 12.035 2.418 1.00 0.00 N ATOM 545 CA PRO A 40 17.468 12.934 1.924 1.00 0.00 C ATOM 546 C PRO A 40 18.861 12.498 2.362 1.00 0.00 C ATOM 547 O PRO A 40 19.371 12.953 3.386 1.00 0.00 O ATOM 548 CB PRO A 40 17.106 14.281 2.555 1.00 0.00 C ATOM 549 CG PRO A 40 16.336 13.930 3.781 1.00 0.00 C ATOM 550 CD PRO A 40 15.586 12.669 3.452 1.00 0.00 C ATOM 0 HA PRO A 40 17.507 12.955 0.835 1.00 0.00 H new ATOM 0 HB2 PRO A 40 17.999 14.856 2.799 1.00 0.00 H new ATOM 0 HB3 PRO A 40 16.511 14.890 1.874 1.00 0.00 H new ATOM 0 HG2 PRO A 40 17.002 13.777 4.630 1.00 0.00 H new ATOM 0 HG3 PRO A 40 15.650 14.732 4.054 1.00 0.00 H new ATOM 0 HD2 PRO A 40 15.474 12.028 4.327 1.00 0.00 H new ATOM 0 HD3 PRO A 40 14.583 12.883 3.083 1.00 0.00 H new ATOM 558 N SER A 41 19.473 11.613 1.581 1.00 0.00 N ATOM 559 CA SER A 41 20.807 11.113 1.891 1.00 0.00 C ATOM 560 C SER A 41 21.805 11.523 0.812 1.00 0.00 C ATOM 561 O SER A 41 21.943 10.851 -0.209 1.00 0.00 O ATOM 562 CB SER A 41 20.784 9.589 2.028 1.00 0.00 C ATOM 563 OG SER A 41 21.825 9.138 2.876 1.00 0.00 O ATOM 0 H SER A 41 19.066 11.228 0.729 1.00 0.00 H new ATOM 0 HA SER A 41 21.122 11.551 2.838 1.00 0.00 H new ATOM 0 HB2 SER A 41 19.821 9.271 2.428 1.00 0.00 H new ATOM 0 HB3 SER A 41 20.887 9.131 1.044 1.00 0.00 H new ATOM 0 HG SER A 41 21.788 8.161 2.949 1.00 0.00 H new ATOM 569 N GLY A 42 22.500 12.632 1.048 1.00 0.00 N ATOM 570 CA GLY A 42 23.476 13.113 0.089 1.00 0.00 C ATOM 571 C GLY A 42 23.567 14.626 0.064 1.00 0.00 C ATOM 572 O GLY A 42 22.774 15.328 0.694 1.00 0.00 O ATOM 0 H GLY A 42 22.404 13.205 1.886 1.00 0.00 H new ATOM 0 HA2 GLY A 42 24.454 12.697 0.331 1.00 0.00 H new ATOM 0 HA3 GLY A 42 23.213 12.751 -0.905 1.00 0.00 H new ATOM 576 N PRO A 43 24.553 15.152 -0.678 1.00 0.00 N ATOM 577 CA PRO A 43 24.768 16.597 -0.799 1.00 0.00 C ATOM 578 C PRO A 43 23.668 17.281 -1.602 1.00 0.00 C ATOM 579 O PRO A 43 23.642 18.506 -1.721 1.00 0.00 O ATOM 580 CB PRO A 43 26.107 16.695 -1.535 1.00 0.00 C ATOM 581 CG PRO A 43 26.216 15.419 -2.296 1.00 0.00 C ATOM 582 CD PRO A 43 25.534 14.376 -1.455 1.00 0.00 C ATOM 0 HA PRO A 43 24.762 17.093 0.172 1.00 0.00 H new ATOM 0 HB2 PRO A 43 26.130 17.557 -2.202 1.00 0.00 H new ATOM 0 HB3 PRO A 43 26.935 16.811 -0.836 1.00 0.00 H new ATOM 0 HG2 PRO A 43 25.740 15.505 -3.273 1.00 0.00 H new ATOM 0 HG3 PRO A 43 27.259 15.157 -2.472 1.00 0.00 H new ATOM 0 HD2 PRO A 43 25.050 13.617 -2.070 1.00 0.00 H new ATOM 0 HD3 PRO A 43 26.240 13.858 -0.807 1.00 0.00 H new ATOM 590 N SER A 44 22.759 16.482 -2.152 1.00 0.00 N ATOM 591 CA SER A 44 21.657 17.012 -2.948 1.00 0.00 C ATOM 592 C SER A 44 20.522 17.494 -2.050 1.00 0.00 C ATOM 593 O SER A 44 19.774 16.692 -1.491 1.00 0.00 O ATOM 594 CB SER A 44 21.139 15.945 -3.914 1.00 0.00 C ATOM 595 OG SER A 44 20.750 14.773 -3.219 1.00 0.00 O ATOM 0 H SER A 44 22.764 15.466 -2.061 1.00 0.00 H new ATOM 0 HA SER A 44 22.030 17.861 -3.521 1.00 0.00 H new ATOM 0 HB2 SER A 44 20.290 16.338 -4.474 1.00 0.00 H new ATOM 0 HB3 SER A 44 21.914 15.700 -4.640 1.00 0.00 H new ATOM 0 HG SER A 44 20.231 15.020 -2.425 1.00 0.00 H new ATOM 601 N SER A 45 20.400 18.811 -1.916 1.00 0.00 N ATOM 602 CA SER A 45 19.359 19.402 -1.084 1.00 0.00 C ATOM 603 C SER A 45 18.336 20.144 -1.938 1.00 0.00 C ATOM 604 O SER A 45 18.688 20.803 -2.916 1.00 0.00 O ATOM 605 CB SER A 45 19.976 20.358 -0.061 1.00 0.00 C ATOM 606 OG SER A 45 20.438 19.656 1.080 1.00 0.00 O ATOM 0 H SER A 45 21.010 19.489 -2.373 1.00 0.00 H new ATOM 0 HA SER A 45 18.849 18.596 -0.556 1.00 0.00 H new ATOM 0 HB2 SER A 45 20.804 20.900 -0.518 1.00 0.00 H new ATOM 0 HB3 SER A 45 19.237 21.100 0.240 1.00 0.00 H new ATOM 0 HG SER A 45 20.829 20.289 1.717 1.00 0.00 H new ATOM 612 N GLY A 46 17.066 20.032 -1.561 1.00 0.00 N ATOM 613 CA GLY A 46 16.010 20.696 -2.302 1.00 0.00 C ATOM 614 C GLY A 46 14.634 20.405 -1.738 1.00 0.00 C ATOM 615 O GLY A 46 13.943 21.338 -1.331 1.00 0.00 O ATOM 0 H GLY A 46 16.750 19.493 -0.755 1.00 0.00 H new ATOM 0 HA2 GLY A 46 16.184 21.772 -2.290 1.00 0.00 H new ATOM 0 HA3 GLY A 46 16.047 20.378 -3.344 1.00 0.00 H new TER 619 GLY A 46 HETATM 620 ZN ZN A 201 -1.037 6.538 -3.137 1.00 0.00 ZN