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 Single : A 1 GLY N :NH3+ -119:sc= 0.0809 (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 -53:sc= 0.0571 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= -0.0619 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 157:sc= -0.101 (180deg=-0.515) USER MOD Single : A 34 THR OG1 : rot -47:sc= 1.2 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 68:sc= 0.218 USER MOD Single : A 44 SER OG : rot 64:sc= 0.702 USER MOD Single : A 45 SER OG : rot 180:sc= 0.0216 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -27.926 16.996 7.186 1.00 0.00 N ATOM 2 CA GLY A 1 -26.932 15.950 7.343 1.00 0.00 C ATOM 3 C GLY A 1 -26.016 15.836 6.140 1.00 0.00 C ATOM 4 O GLY A 1 -26.075 16.659 5.226 1.00 0.00 O ATOM 0 H1 GLY A 1 -27.802 17.708 7.934 1.00 0.00 H new ATOM 0 H2 GLY A 1 -27.811 17.447 6.256 1.00 0.00 H new ATOM 0 H3 GLY A 1 -28.878 16.583 7.256 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -26.335 16.151 8.233 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -27.435 14.996 7.505 1.00 0.00 H new ATOM 8 N SER A 2 -25.167 14.813 6.140 1.00 0.00 N ATOM 9 CA SER A 2 -24.231 14.597 5.042 1.00 0.00 C ATOM 10 C SER A 2 -24.405 13.204 4.447 1.00 0.00 C ATOM 11 O SER A 2 -24.941 12.303 5.092 1.00 0.00 O ATOM 12 CB SER A 2 -22.792 14.781 5.528 1.00 0.00 C ATOM 13 OG SER A 2 -21.878 14.732 4.446 1.00 0.00 O ATOM 0 H SER A 2 -25.108 14.121 6.887 1.00 0.00 H new ATOM 0 HA SER A 2 -24.442 15.333 4.266 1.00 0.00 H new ATOM 0 HB2 SER A 2 -22.699 15.737 6.044 1.00 0.00 H new ATOM 0 HB3 SER A 2 -22.547 14.003 6.251 1.00 0.00 H new ATOM 0 HG SER A 2 -20.966 14.854 4.783 1.00 0.00 H new ATOM 19 N SER A 3 -23.947 13.034 3.210 1.00 0.00 N ATOM 20 CA SER A 3 -24.055 11.752 2.524 1.00 0.00 C ATOM 21 C SER A 3 -22.676 11.139 2.299 1.00 0.00 C ATOM 22 O SER A 3 -21.702 11.849 2.048 1.00 0.00 O ATOM 23 CB SER A 3 -24.774 11.925 1.185 1.00 0.00 C ATOM 24 OG SER A 3 -26.180 11.865 1.350 1.00 0.00 O ATOM 0 H SER A 3 -23.498 13.768 2.663 1.00 0.00 H new ATOM 0 HA SER A 3 -24.635 11.078 3.154 1.00 0.00 H new ATOM 0 HB2 SER A 3 -24.497 12.881 0.741 1.00 0.00 H new ATOM 0 HB3 SER A 3 -24.452 11.147 0.493 1.00 0.00 H new ATOM 0 HG SER A 3 -26.617 11.980 0.480 1.00 0.00 H new ATOM 30 N GLY A 4 -22.601 9.815 2.390 1.00 0.00 N ATOM 31 CA GLY A 4 -21.338 9.128 2.193 1.00 0.00 C ATOM 32 C GLY A 4 -21.116 8.022 3.206 1.00 0.00 C ATOM 33 O GLY A 4 -20.520 8.246 4.259 1.00 0.00 O ATOM 0 H GLY A 4 -23.392 9.206 2.597 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -21.310 8.707 1.188 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -20.522 9.848 2.260 1.00 0.00 H new ATOM 37 N SER A 5 -21.598 6.825 2.888 1.00 0.00 N ATOM 38 CA SER A 5 -21.454 5.681 3.781 1.00 0.00 C ATOM 39 C SER A 5 -19.982 5.404 4.076 1.00 0.00 C ATOM 40 O SER A 5 -19.560 5.400 5.232 1.00 0.00 O ATOM 41 CB SER A 5 -22.104 4.441 3.165 1.00 0.00 C ATOM 42 OG SER A 5 -21.709 3.264 3.850 1.00 0.00 O ATOM 0 H SER A 5 -22.092 6.622 2.019 1.00 0.00 H new ATOM 0 HA SER A 5 -21.957 5.918 4.719 1.00 0.00 H new ATOM 0 HB2 SER A 5 -23.189 4.540 3.201 1.00 0.00 H new ATOM 0 HB3 SER A 5 -21.825 4.365 2.114 1.00 0.00 H new ATOM 0 HG SER A 5 -22.139 2.486 3.438 1.00 0.00 H new ATOM 48 N SER A 6 -19.207 5.174 3.022 1.00 0.00 N ATOM 49 CA SER A 6 -17.784 4.892 3.166 1.00 0.00 C ATOM 50 C SER A 6 -17.562 3.596 3.939 1.00 0.00 C ATOM 51 O SER A 6 -16.685 3.514 4.798 1.00 0.00 O ATOM 52 CB SER A 6 -17.083 6.051 3.879 1.00 0.00 C ATOM 53 OG SER A 6 -17.149 7.238 3.109 1.00 0.00 O ATOM 0 H SER A 6 -19.541 5.177 2.058 1.00 0.00 H new ATOM 0 HA SER A 6 -17.359 4.777 2.169 1.00 0.00 H new ATOM 0 HB2 SER A 6 -17.547 6.218 4.851 1.00 0.00 H new ATOM 0 HB3 SER A 6 -16.041 5.791 4.064 1.00 0.00 H new ATOM 0 HG SER A 6 -16.696 7.964 3.587 1.00 0.00 H new ATOM 59 N GLY A 7 -18.366 2.583 3.627 1.00 0.00 N ATOM 60 CA GLY A 7 -18.242 1.304 4.301 1.00 0.00 C ATOM 61 C GLY A 7 -17.587 0.251 3.430 1.00 0.00 C ATOM 62 O GLY A 7 -16.703 -0.476 3.882 1.00 0.00 O ATOM 0 H GLY A 7 -19.100 2.626 2.920 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -17.658 1.432 5.212 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -19.231 0.958 4.602 1.00 0.00 H new ATOM 66 N ALA A 8 -18.023 0.166 2.177 1.00 0.00 N ATOM 67 CA ALA A 8 -17.473 -0.806 1.241 1.00 0.00 C ATOM 68 C ALA A 8 -15.968 -0.959 1.430 1.00 0.00 C ATOM 69 O ALA A 8 -15.304 -0.066 1.954 1.00 0.00 O ATOM 70 CB ALA A 8 -17.789 -0.397 -0.190 1.00 0.00 C ATOM 0 H ALA A 8 -18.756 0.759 1.787 1.00 0.00 H new ATOM 0 HA ALA A 8 -17.938 -1.771 1.442 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -17.372 -1.132 -0.879 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -18.870 -0.346 -0.324 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -17.352 0.580 -0.394 1.00 0.00 H new ATOM 76 N GLY A 9 -15.435 -2.098 0.999 1.00 0.00 N ATOM 77 CA GLY A 9 -14.011 -2.348 1.130 1.00 0.00 C ATOM 78 C GLY A 9 -13.589 -3.651 0.481 1.00 0.00 C ATOM 79 O GLY A 9 -13.723 -4.719 1.077 1.00 0.00 O ATOM 0 H GLY A 9 -15.964 -2.852 0.561 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -13.458 -1.525 0.678 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -13.745 -2.369 2.187 1.00 0.00 H new ATOM 83 N GLU A 10 -13.078 -3.562 -0.743 1.00 0.00 N ATOM 84 CA GLU A 10 -12.637 -4.745 -1.473 1.00 0.00 C ATOM 85 C GLU A 10 -11.459 -5.411 -0.769 1.00 0.00 C ATOM 86 O GLU A 10 -11.472 -6.616 -0.516 1.00 0.00 O ATOM 87 CB GLU A 10 -12.245 -4.371 -2.904 1.00 0.00 C ATOM 88 CG GLU A 10 -13.421 -3.936 -3.763 1.00 0.00 C ATOM 89 CD GLU A 10 -13.709 -2.451 -3.649 1.00 0.00 C ATOM 90 OE1 GLU A 10 -12.742 -1.666 -3.550 1.00 0.00 O ATOM 91 OE2 GLU A 10 -14.899 -2.075 -3.657 1.00 0.00 O ATOM 0 H GLU A 10 -12.959 -2.685 -1.249 1.00 0.00 H new ATOM 0 HA GLU A 10 -13.466 -5.452 -1.504 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.511 -3.565 -2.872 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.759 -5.226 -3.374 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -13.217 -4.184 -4.805 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -14.308 -4.498 -3.470 1.00 0.00 H new ATOM 98 N LYS A 11 -10.439 -4.618 -0.455 1.00 0.00 N ATOM 99 CA LYS A 11 -9.252 -5.129 0.220 1.00 0.00 C ATOM 100 C LYS A 11 -8.859 -4.226 1.385 1.00 0.00 C ATOM 101 O LYS A 11 -9.086 -3.016 1.368 1.00 0.00 O ATOM 102 CB LYS A 11 -8.088 -5.242 -0.767 1.00 0.00 C ATOM 103 CG LYS A 11 -8.242 -6.381 -1.761 1.00 0.00 C ATOM 104 CD LYS A 11 -7.697 -7.685 -1.204 1.00 0.00 C ATOM 105 CE LYS A 11 -7.476 -8.712 -2.304 1.00 0.00 C ATOM 106 NZ LYS A 11 -8.754 -9.339 -2.742 1.00 0.00 N ATOM 0 H LYS A 11 -10.411 -3.619 -0.658 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.485 -6.119 0.612 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.994 -4.304 -1.314 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.162 -5.380 -0.209 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.295 -6.504 -2.014 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.719 -6.132 -2.685 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.756 -7.496 -0.687 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.392 -8.085 -0.466 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.995 -8.233 -3.157 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.795 -9.485 -1.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.561 -10.033 -3.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.200 -9.818 -1.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.394 -8.605 -3.106 1.00 0.00 H new ATOM 120 N PRO A 12 -8.253 -4.825 2.421 1.00 0.00 N ATOM 121 CA PRO A 12 -7.814 -4.093 3.613 1.00 0.00 C ATOM 122 C PRO A 12 -6.630 -3.176 3.325 1.00 0.00 C ATOM 123 O PRO A 12 -6.390 -2.210 4.051 1.00 0.00 O ATOM 124 CB PRO A 12 -7.405 -5.205 4.582 1.00 0.00 C ATOM 125 CG PRO A 12 -7.048 -6.357 3.707 1.00 0.00 C ATOM 126 CD PRO A 12 -7.951 -6.264 2.509 1.00 0.00 C ATOM 0 HA PRO A 12 -8.595 -3.438 4.000 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.560 -4.901 5.200 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.220 -5.460 5.259 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.000 -6.311 3.410 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.190 -7.303 4.230 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.460 -6.628 1.606 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.856 -6.857 2.641 1.00 0.00 H new ATOM 134 N TYR A 13 -5.894 -3.483 2.263 1.00 0.00 N ATOM 135 CA TYR A 13 -4.733 -2.687 1.881 1.00 0.00 C ATOM 136 C TYR A 13 -5.120 -1.609 0.873 1.00 0.00 C ATOM 137 O TYR A 13 -5.372 -1.898 -0.296 1.00 0.00 O ATOM 138 CB TYR A 13 -3.644 -3.584 1.292 1.00 0.00 C ATOM 139 CG TYR A 13 -3.373 -4.826 2.112 1.00 0.00 C ATOM 140 CD1 TYR A 13 -2.585 -4.769 3.254 1.00 0.00 C ATOM 141 CD2 TYR A 13 -3.907 -6.055 1.744 1.00 0.00 C ATOM 142 CE1 TYR A 13 -2.334 -5.901 4.006 1.00 0.00 C ATOM 143 CE2 TYR A 13 -3.663 -7.192 2.491 1.00 0.00 C ATOM 144 CZ TYR A 13 -2.876 -7.110 3.620 1.00 0.00 C ATOM 145 OH TYR A 13 -2.630 -8.239 4.367 1.00 0.00 O ATOM 0 H TYR A 13 -6.080 -4.277 1.651 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.348 -2.200 2.777 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.935 -3.880 0.284 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.722 -3.010 1.202 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.161 -3.824 3.560 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.523 -6.123 0.859 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.717 -5.840 4.891 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.086 -8.139 2.192 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.085 -9.006 3.960 1.00 0.00 H new ATOM 155 N GLY A 14 -5.165 -0.363 1.336 1.00 0.00 N ATOM 156 CA GLY A 14 -5.521 0.740 0.463 1.00 0.00 C ATOM 157 C GLY A 14 -4.690 1.980 0.728 1.00 0.00 C ATOM 158 O GLY A 14 -4.783 2.583 1.797 1.00 0.00 O ATOM 0 H GLY A 14 -4.961 -0.098 2.300 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.391 0.434 -0.575 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.576 0.978 0.595 1.00 0.00 H new ATOM 162 N CYS A 15 -3.873 2.362 -0.248 1.00 0.00 N ATOM 163 CA CYS A 15 -3.020 3.536 -0.116 1.00 0.00 C ATOM 164 C CYS A 15 -3.770 4.681 0.558 1.00 0.00 C ATOM 165 O CYS A 15 -4.649 5.300 -0.042 1.00 0.00 O ATOM 166 CB CYS A 15 -2.514 3.983 -1.490 1.00 0.00 C ATOM 167 SG CYS A 15 -1.546 5.526 -1.461 1.00 0.00 S ATOM 0 H CYS A 15 -3.784 1.875 -1.140 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.168 3.266 0.508 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.899 3.189 -1.915 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.368 4.115 -2.154 1.00 0.00 H new ATOM 172 N SER A 16 -3.417 4.957 1.809 1.00 0.00 N ATOM 173 CA SER A 16 -4.059 6.025 2.567 1.00 0.00 C ATOM 174 C SER A 16 -3.349 7.356 2.339 1.00 0.00 C ATOM 175 O SER A 16 -3.192 8.153 3.263 1.00 0.00 O ATOM 176 CB SER A 16 -4.066 5.687 4.059 1.00 0.00 C ATOM 177 OG SER A 16 -5.036 6.455 4.751 1.00 0.00 O ATOM 0 H SER A 16 -2.690 4.456 2.320 1.00 0.00 H new ATOM 0 HA SER A 16 -5.087 6.117 2.218 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.274 4.626 4.194 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.079 5.875 4.482 1.00 0.00 H new ATOM 0 HG SER A 16 -4.899 7.406 4.557 1.00 0.00 H new ATOM 183 N GLU A 17 -2.921 7.587 1.102 1.00 0.00 N ATOM 184 CA GLU A 17 -2.226 8.820 0.752 1.00 0.00 C ATOM 185 C GLU A 17 -2.906 9.513 -0.425 1.00 0.00 C ATOM 186 O GLU A 17 -2.930 10.741 -0.509 1.00 0.00 O ATOM 187 CB GLU A 17 -0.763 8.529 0.411 1.00 0.00 C ATOM 188 CG GLU A 17 0.163 8.574 1.615 1.00 0.00 C ATOM 189 CD GLU A 17 0.428 9.988 2.094 1.00 0.00 C ATOM 190 OE1 GLU A 17 -0.439 10.549 2.796 1.00 0.00 O ATOM 191 OE2 GLU A 17 1.503 10.534 1.767 1.00 0.00 O ATOM 0 H GLU A 17 -3.043 6.937 0.326 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.265 9.485 1.615 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.696 7.545 -0.052 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.420 9.253 -0.328 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.276 7.995 2.428 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.109 8.098 1.359 1.00 0.00 H new ATOM 198 N CYS A 18 -3.458 8.716 -1.334 1.00 0.00 N ATOM 199 CA CYS A 18 -4.138 9.250 -2.508 1.00 0.00 C ATOM 200 C CYS A 18 -5.488 8.569 -2.711 1.00 0.00 C ATOM 201 O CYS A 18 -6.497 9.229 -2.958 1.00 0.00 O ATOM 202 CB CYS A 18 -3.269 9.065 -3.754 1.00 0.00 C ATOM 203 SG CYS A 18 -3.019 7.326 -4.235 1.00 0.00 S ATOM 0 H CYS A 18 -3.448 7.697 -1.280 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.308 10.314 -2.346 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.728 9.599 -4.586 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.297 9.525 -3.577 1.00 0.00 H new ATOM 208 N GLY A 19 -5.499 7.244 -2.605 1.00 0.00 N ATOM 209 CA GLY A 19 -6.730 6.495 -2.779 1.00 0.00 C ATOM 210 C GLY A 19 -6.566 5.320 -3.722 1.00 0.00 C ATOM 211 O GLY A 19 -7.505 4.939 -4.421 1.00 0.00 O ATOM 0 H GLY A 19 -4.677 6.675 -2.402 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.072 6.133 -1.809 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.505 7.159 -3.162 1.00 0.00 H new ATOM 215 N LYS A 20 -5.369 4.744 -3.743 1.00 0.00 N ATOM 216 CA LYS A 20 -5.083 3.605 -4.607 1.00 0.00 C ATOM 217 C LYS A 20 -4.988 2.317 -3.796 1.00 0.00 C ATOM 218 O LYS A 20 -4.216 2.229 -2.841 1.00 0.00 O ATOM 219 CB LYS A 20 -3.779 3.835 -5.375 1.00 0.00 C ATOM 220 CG LYS A 20 -3.745 3.157 -6.733 1.00 0.00 C ATOM 221 CD LYS A 20 -2.344 3.154 -7.320 1.00 0.00 C ATOM 222 CE LYS A 20 -2.359 2.796 -8.798 1.00 0.00 C ATOM 223 NZ LYS A 20 -2.807 1.394 -9.024 1.00 0.00 N ATOM 0 H LYS A 20 -4.581 5.048 -3.171 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.903 3.506 -5.318 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.631 4.906 -5.509 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.945 3.470 -4.775 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.103 2.132 -6.638 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.425 3.670 -7.414 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.891 4.136 -7.187 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.723 2.441 -6.778 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.021 3.479 -9.331 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.361 2.930 -9.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.804 1.189 -10.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.161 0.740 -8.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.770 1.273 -8.650 1.00 0.00 H new ATOM 237 N ALA A 21 -5.776 1.319 -4.183 1.00 0.00 N ATOM 238 CA ALA A 21 -5.776 0.035 -3.493 1.00 0.00 C ATOM 239 C ALA A 21 -5.107 -1.043 -4.339 1.00 0.00 C ATOM 240 O ALA A 21 -4.912 -0.870 -5.542 1.00 0.00 O ATOM 241 CB ALA A 21 -7.199 -0.375 -3.143 1.00 0.00 C ATOM 0 H ALA A 21 -6.422 1.375 -4.970 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.203 0.145 -2.572 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.185 -1.336 -2.628 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.645 0.378 -2.494 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -7.788 -0.462 -4.056 1.00 0.00 H new ATOM 247 N PHE A 22 -4.756 -2.156 -3.702 1.00 0.00 N ATOM 248 CA PHE A 22 -4.106 -3.261 -4.396 1.00 0.00 C ATOM 249 C PHE A 22 -4.652 -4.602 -3.914 1.00 0.00 C ATOM 250 O PHE A 22 -5.532 -4.654 -3.055 1.00 0.00 O ATOM 251 CB PHE A 22 -2.592 -3.207 -4.181 1.00 0.00 C ATOM 252 CG PHE A 22 -1.970 -1.912 -4.619 1.00 0.00 C ATOM 253 CD1 PHE A 22 -2.200 -0.744 -3.910 1.00 0.00 C ATOM 254 CD2 PHE A 22 -1.157 -1.863 -5.739 1.00 0.00 C ATOM 255 CE1 PHE A 22 -1.629 0.450 -4.310 1.00 0.00 C ATOM 256 CE2 PHE A 22 -0.583 -0.673 -6.144 1.00 0.00 C ATOM 257 CZ PHE A 22 -0.820 0.485 -5.429 1.00 0.00 C ATOM 0 H PHE A 22 -4.911 -2.316 -2.707 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.318 -3.163 -5.461 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.377 -3.365 -3.124 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.126 -4.027 -4.727 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.833 -0.766 -3.035 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.969 -2.765 -6.302 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.815 1.354 -3.749 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.050 -0.648 -7.019 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.373 1.416 -5.745 1.00 0.00 H new ATOM 267 N SER A 23 -4.125 -5.686 -4.475 1.00 0.00 N ATOM 268 CA SER A 23 -4.561 -7.027 -4.107 1.00 0.00 C ATOM 269 C SER A 23 -3.871 -7.491 -2.828 1.00 0.00 C ATOM 270 O SER A 23 -4.496 -8.096 -1.957 1.00 0.00 O ATOM 271 CB SER A 23 -4.271 -8.011 -5.242 1.00 0.00 C ATOM 272 OG SER A 23 -2.877 -8.215 -5.396 1.00 0.00 O ATOM 0 H SER A 23 -3.395 -5.661 -5.187 1.00 0.00 H new ATOM 0 HA SER A 23 -5.636 -6.996 -3.929 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.761 -8.963 -5.036 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.691 -7.631 -6.173 1.00 0.00 H new ATOM 0 HG SER A 23 -2.718 -8.849 -6.126 1.00 0.00 H new ATOM 278 N SER A 24 -2.578 -7.203 -2.723 1.00 0.00 N ATOM 279 CA SER A 24 -1.800 -7.593 -1.553 1.00 0.00 C ATOM 280 C SER A 24 -0.999 -6.411 -1.014 1.00 0.00 C ATOM 281 O SER A 24 -0.725 -5.452 -1.735 1.00 0.00 O ATOM 282 CB SER A 24 -0.858 -8.746 -1.902 1.00 0.00 C ATOM 283 OG SER A 24 -0.428 -9.425 -0.735 1.00 0.00 O ATOM 0 H SER A 24 -2.047 -6.701 -3.434 1.00 0.00 H new ATOM 0 HA SER A 24 -2.494 -7.922 -0.779 1.00 0.00 H new ATOM 0 HB2 SER A 24 -1.365 -9.445 -2.567 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.007 -8.362 -2.443 1.00 0.00 H new ATOM 0 HG SER A 24 0.172 -10.159 -0.986 1.00 0.00 H new ATOM 289 N LYS A 25 -0.627 -6.489 0.259 1.00 0.00 N ATOM 290 CA LYS A 25 0.143 -5.428 0.897 1.00 0.00 C ATOM 291 C LYS A 25 1.365 -5.064 0.059 1.00 0.00 C ATOM 292 O LYS A 25 1.527 -3.915 -0.352 1.00 0.00 O ATOM 293 CB LYS A 25 0.583 -5.861 2.298 1.00 0.00 C ATOM 294 CG LYS A 25 0.737 -4.705 3.271 1.00 0.00 C ATOM 295 CD LYS A 25 1.764 -5.015 4.347 1.00 0.00 C ATOM 296 CE LYS A 25 1.981 -3.825 5.270 1.00 0.00 C ATOM 297 NZ LYS A 25 2.370 -4.251 6.642 1.00 0.00 N ATOM 0 H LYS A 25 -0.846 -7.276 0.869 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.495 -4.548 0.979 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.146 -6.566 2.697 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.532 -6.392 2.224 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.037 -3.809 2.728 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.225 -4.489 3.736 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.433 -5.874 4.931 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.709 -5.292 3.880 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.757 -3.181 4.856 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.068 -3.232 5.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.509 -3.411 7.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.618 -4.845 7.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.255 -4.795 6.599 1.00 0.00 H new ATOM 311 N SER A 26 2.221 -6.049 -0.191 1.00 0.00 N ATOM 312 CA SER A 26 3.429 -5.832 -0.978 1.00 0.00 C ATOM 313 C SER A 26 3.155 -4.884 -2.142 1.00 0.00 C ATOM 314 O SER A 26 3.796 -3.841 -2.271 1.00 0.00 O ATOM 315 CB SER A 26 3.966 -7.163 -1.506 1.00 0.00 C ATOM 316 OG SER A 26 5.082 -6.962 -2.356 1.00 0.00 O ATOM 0 H SER A 26 2.100 -7.006 0.140 1.00 0.00 H new ATOM 0 HA SER A 26 4.178 -5.378 -0.330 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.252 -7.801 -0.670 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.180 -7.686 -2.051 1.00 0.00 H new ATOM 0 HG SER A 26 5.407 -7.828 -2.679 1.00 0.00 H new ATOM 322 N TYR A 27 2.199 -5.255 -2.986 1.00 0.00 N ATOM 323 CA TYR A 27 1.841 -4.440 -4.141 1.00 0.00 C ATOM 324 C TYR A 27 1.647 -2.981 -3.740 1.00 0.00 C ATOM 325 O TYR A 27 2.123 -2.070 -4.417 1.00 0.00 O ATOM 326 CB TYR A 27 0.566 -4.976 -4.794 1.00 0.00 C ATOM 327 CG TYR A 27 0.811 -6.115 -5.758 1.00 0.00 C ATOM 328 CD1 TYR A 27 1.773 -6.012 -6.755 1.00 0.00 C ATOM 329 CD2 TYR A 27 0.081 -7.294 -5.671 1.00 0.00 C ATOM 330 CE1 TYR A 27 1.999 -7.050 -7.639 1.00 0.00 C ATOM 331 CE2 TYR A 27 0.302 -8.337 -6.549 1.00 0.00 C ATOM 332 CZ TYR A 27 1.262 -8.210 -7.531 1.00 0.00 C ATOM 333 OH TYR A 27 1.485 -9.247 -8.408 1.00 0.00 O ATOM 0 H TYR A 27 1.658 -6.115 -2.892 1.00 0.00 H new ATOM 0 HA TYR A 27 2.659 -4.494 -4.859 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.118 -5.312 -4.014 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.070 -4.163 -5.324 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.354 -5.106 -6.841 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.672 -7.397 -4.904 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.749 -6.953 -8.410 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.274 -9.247 -6.467 1.00 0.00 H new ATOM 0 HH TYR A 27 0.884 -9.991 -8.195 1.00 0.00 H new ATOM 343 N LEU A 28 0.944 -2.768 -2.633 1.00 0.00 N ATOM 344 CA LEU A 28 0.686 -1.420 -2.139 1.00 0.00 C ATOM 345 C LEU A 28 1.983 -0.736 -1.718 1.00 0.00 C ATOM 346 O LEU A 28 2.168 0.459 -1.948 1.00 0.00 O ATOM 347 CB LEU A 28 -0.286 -1.466 -0.958 1.00 0.00 C ATOM 348 CG LEU A 28 -0.389 -0.189 -0.123 1.00 0.00 C ATOM 349 CD1 LEU A 28 -1.065 0.916 -0.920 1.00 0.00 C ATOM 350 CD2 LEU A 28 -1.145 -0.457 1.170 1.00 0.00 C ATOM 0 H LEU A 28 0.543 -3.511 -2.061 1.00 0.00 H new ATOM 0 HA LEU A 28 0.239 -0.843 -2.948 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.278 -1.708 -1.339 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.011 -2.283 -0.301 1.00 0.00 H new ATOM 0 HG LEU A 28 0.619 0.139 0.131 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.130 1.817 -0.310 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.483 1.126 -1.817 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.068 0.598 -1.205 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.209 0.463 1.752 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.150 -0.810 0.938 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.619 -1.216 1.748 1.00 0.00 H new ATOM 362 N ILE A 29 2.877 -1.503 -1.104 1.00 0.00 N ATOM 363 CA ILE A 29 4.158 -0.971 -0.655 1.00 0.00 C ATOM 364 C ILE A 29 4.960 -0.409 -1.824 1.00 0.00 C ATOM 365 O ILE A 29 5.552 0.666 -1.723 1.00 0.00 O ATOM 366 CB ILE A 29 4.997 -2.049 0.057 1.00 0.00 C ATOM 367 CG1 ILE A 29 4.240 -2.598 1.269 1.00 0.00 C ATOM 368 CG2 ILE A 29 6.343 -1.480 0.480 1.00 0.00 C ATOM 369 CD1 ILE A 29 3.919 -1.546 2.307 1.00 0.00 C ATOM 0 H ILE A 29 2.738 -2.494 -0.906 1.00 0.00 H new ATOM 0 HA ILE A 29 3.937 -0.170 0.050 1.00 0.00 H new ATOM 0 HB ILE A 29 5.174 -2.869 -0.639 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.312 -3.058 0.930 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.835 -3.385 1.733 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.924 -2.254 0.982 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.884 -1.133 -0.400 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.187 -0.644 1.162 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.383 -2.006 3.137 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.845 -1.103 2.674 1.00 0.00 H new ATOM 0 HD13 ILE A 29 3.298 -0.770 1.859 1.00 0.00 H new ATOM 381 N ILE A 30 4.973 -1.142 -2.932 1.00 0.00 N ATOM 382 CA ILE A 30 5.700 -0.716 -4.121 1.00 0.00 C ATOM 383 C ILE A 30 5.177 0.622 -4.634 1.00 0.00 C ATOM 384 O ILE A 30 5.836 1.296 -5.427 1.00 0.00 O ATOM 385 CB ILE A 30 5.598 -1.760 -5.248 1.00 0.00 C ATOM 386 CG1 ILE A 30 6.107 -3.119 -4.762 1.00 0.00 C ATOM 387 CG2 ILE A 30 6.383 -1.301 -6.468 1.00 0.00 C ATOM 388 CD1 ILE A 30 5.747 -4.264 -5.681 1.00 0.00 C ATOM 0 H ILE A 30 4.488 -2.034 -3.031 1.00 0.00 H new ATOM 0 HA ILE A 30 6.745 -0.609 -3.830 1.00 0.00 H new ATOM 0 HB ILE A 30 4.551 -1.865 -5.532 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.191 -3.075 -4.657 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.699 -3.317 -3.771 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.301 -2.050 -7.256 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.980 -0.353 -6.825 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.431 -1.171 -6.198 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.140 -5.195 -5.273 1.00 0.00 H new ATOM 0 HD12 ILE A 30 4.663 -4.335 -5.767 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.178 -4.089 -6.667 1.00 0.00 H new ATOM 400 N HIS A 31 3.988 1.001 -4.177 1.00 0.00 N ATOM 401 CA HIS A 31 3.377 2.260 -4.587 1.00 0.00 C ATOM 402 C HIS A 31 3.652 3.357 -3.563 1.00 0.00 C ATOM 403 O HIS A 31 3.979 4.488 -3.923 1.00 0.00 O ATOM 404 CB HIS A 31 1.869 2.084 -4.771 1.00 0.00 C ATOM 405 CG HIS A 31 1.137 3.372 -4.986 1.00 0.00 C ATOM 406 ND1 HIS A 31 0.956 3.936 -6.232 1.00 0.00 N ATOM 407 CD2 HIS A 31 0.537 4.208 -4.106 1.00 0.00 C ATOM 408 CE1 HIS A 31 0.278 5.063 -6.108 1.00 0.00 C ATOM 409 NE2 HIS A 31 0.011 5.251 -4.828 1.00 0.00 N ATOM 0 H HIS A 31 3.428 0.454 -3.523 1.00 0.00 H new ATOM 0 HA HIS A 31 3.819 2.557 -5.538 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.690 1.427 -5.622 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.460 1.586 -3.892 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.293 3.544 -7.111 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.482 4.079 -3.035 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.009 5.719 -6.916 1.00 0.00 H new ATOM 417 N MET A 32 3.516 3.016 -2.286 1.00 0.00 N ATOM 418 CA MET A 32 3.750 3.972 -1.210 1.00 0.00 C ATOM 419 C MET A 32 5.148 4.573 -1.312 1.00 0.00 C ATOM 420 O MET A 32 5.393 5.683 -0.840 1.00 0.00 O ATOM 421 CB MET A 32 3.570 3.296 0.150 1.00 0.00 C ATOM 422 CG MET A 32 2.168 2.755 0.380 1.00 0.00 C ATOM 423 SD MET A 32 1.693 2.774 2.119 1.00 0.00 S ATOM 424 CE MET A 32 1.527 4.534 2.405 1.00 0.00 C ATOM 0 H MET A 32 3.245 2.085 -1.971 1.00 0.00 H new ATOM 0 HA MET A 32 3.020 4.776 -1.307 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.285 2.478 0.237 1.00 0.00 H new ATOM 0 HB3 MET A 32 3.808 4.012 0.937 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.455 3.348 -0.194 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.110 1.734 0.003 1.00 0.00 H new ATOM 0 HE1 MET A 32 0.869 4.704 3.258 1.00 0.00 H new ATOM 0 HE2 MET A 32 2.507 4.963 2.612 1.00 0.00 H new ATOM 0 HE3 MET A 32 1.103 5.008 1.520 1.00 0.00 H new ATOM 434 N ARG A 33 6.062 3.832 -1.930 1.00 0.00 N ATOM 435 CA ARG A 33 7.436 4.291 -2.092 1.00 0.00 C ATOM 436 C ARG A 33 7.506 5.466 -3.064 1.00 0.00 C ATOM 437 O ARG A 33 8.455 6.251 -3.039 1.00 0.00 O ATOM 438 CB ARG A 33 8.323 3.149 -2.591 1.00 0.00 C ATOM 439 CG ARG A 33 7.785 2.458 -3.833 1.00 0.00 C ATOM 440 CD ARG A 33 8.698 1.328 -4.283 1.00 0.00 C ATOM 441 NE ARG A 33 9.704 1.785 -5.238 1.00 0.00 N ATOM 442 CZ ARG A 33 9.409 2.287 -6.432 1.00 0.00 C ATOM 443 NH1 ARG A 33 8.144 2.397 -6.815 1.00 0.00 N ATOM 444 NH2 ARG A 33 10.380 2.680 -7.246 1.00 0.00 N ATOM 0 H ARG A 33 5.876 2.911 -2.327 1.00 0.00 H new ATOM 0 HA ARG A 33 7.798 4.624 -1.119 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.318 3.540 -2.805 1.00 0.00 H new ATOM 0 HB3 ARG A 33 8.434 2.412 -1.795 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.790 2.063 -3.629 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.680 3.185 -4.638 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.193 0.894 -3.414 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.100 0.538 -4.737 1.00 0.00 H new ATOM 0 HE ARG A 33 10.687 1.715 -4.974 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.395 2.096 -6.192 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.921 2.783 -7.732 1.00 0.00 H new ATOM 0 HH21 ARG A 33 11.354 2.597 -6.955 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.152 3.065 -8.163 1.00 0.00 H new ATOM 458 N THR A 34 6.495 5.580 -3.919 1.00 0.00 N ATOM 459 CA THR A 34 6.442 6.657 -4.900 1.00 0.00 C ATOM 460 C THR A 34 5.973 7.959 -4.262 1.00 0.00 C ATOM 461 O THR A 34 6.404 9.044 -4.653 1.00 0.00 O ATOM 462 CB THR A 34 5.505 6.305 -6.071 1.00 0.00 C ATOM 463 OG1 THR A 34 4.139 6.455 -5.667 1.00 0.00 O ATOM 464 CG2 THR A 34 5.745 4.880 -6.547 1.00 0.00 C ATOM 0 H THR A 34 5.702 4.940 -3.952 1.00 0.00 H new ATOM 0 HA THR A 34 7.455 6.787 -5.282 1.00 0.00 H new ATOM 0 HB THR A 34 5.717 6.987 -6.895 1.00 0.00 H new ATOM 0 HG1 THR A 34 4.007 6.026 -4.796 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.072 4.654 -7.374 1.00 0.00 H new ATOM 0 HG22 THR A 34 6.777 4.777 -6.881 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.558 4.186 -5.727 1.00 0.00 H new ATOM 472 N HIS A 35 5.088 7.845 -3.277 1.00 0.00 N ATOM 473 CA HIS A 35 4.561 9.015 -2.583 1.00 0.00 C ATOM 474 C HIS A 35 5.657 9.710 -1.782 1.00 0.00 C ATOM 475 O HIS A 35 5.845 10.922 -1.891 1.00 0.00 O ATOM 476 CB HIS A 35 3.413 8.610 -1.657 1.00 0.00 C ATOM 477 CG HIS A 35 2.099 8.465 -2.360 1.00 0.00 C ATOM 478 ND1 HIS A 35 1.467 9.510 -2.999 1.00 0.00 N ATOM 479 CD2 HIS A 35 1.298 7.386 -2.524 1.00 0.00 C ATOM 480 CE1 HIS A 35 0.333 9.082 -3.524 1.00 0.00 C ATOM 481 NE2 HIS A 35 0.207 7.796 -3.251 1.00 0.00 N ATOM 0 H HIS A 35 4.721 6.955 -2.941 1.00 0.00 H new ATOM 0 HA HIS A 35 4.185 9.713 -3.331 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.663 7.666 -1.173 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.313 9.355 -0.868 1.00 0.00 H new ATOM 0 HD1 HIS A 35 1.820 10.465 -3.057 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.482 6.389 -2.153 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.371 9.682 -4.082 1.00 0.00 H new ATOM 489 N SER A 36 6.376 8.936 -0.975 1.00 0.00 N ATOM 490 CA SER A 36 7.450 9.478 -0.152 1.00 0.00 C ATOM 491 C SER A 36 8.711 9.700 -0.981 1.00 0.00 C ATOM 492 O SER A 36 8.841 9.176 -2.086 1.00 0.00 O ATOM 493 CB SER A 36 7.752 8.536 1.015 1.00 0.00 C ATOM 494 OG SER A 36 8.072 7.236 0.551 1.00 0.00 O ATOM 0 H SER A 36 6.234 7.931 -0.874 1.00 0.00 H new ATOM 0 HA SER A 36 7.122 10.440 0.242 1.00 0.00 H new ATOM 0 HB2 SER A 36 8.582 8.931 1.600 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.889 8.486 1.679 1.00 0.00 H new ATOM 0 HG SER A 36 8.262 6.653 1.316 1.00 0.00 H new ATOM 500 N GLY A 37 9.639 10.482 -0.437 1.00 0.00 N ATOM 501 CA GLY A 37 10.879 10.760 -1.139 1.00 0.00 C ATOM 502 C GLY A 37 11.963 9.750 -0.824 1.00 0.00 C ATOM 503 O GLY A 37 11.963 8.642 -1.361 1.00 0.00 O ATOM 0 H GLY A 37 9.554 10.928 0.477 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.692 10.764 -2.213 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.228 11.758 -0.872 1.00 0.00 H new ATOM 507 N GLU A 38 12.891 10.132 0.048 1.00 0.00 N ATOM 508 CA GLU A 38 13.988 9.251 0.431 1.00 0.00 C ATOM 509 C GLU A 38 14.031 9.062 1.944 1.00 0.00 C ATOM 510 O GLU A 38 14.177 10.025 2.698 1.00 0.00 O ATOM 511 CB GLU A 38 15.322 9.815 -0.062 1.00 0.00 C ATOM 512 CG GLU A 38 15.458 9.823 -1.576 1.00 0.00 C ATOM 513 CD GLU A 38 14.567 10.858 -2.236 1.00 0.00 C ATOM 514 OE1 GLU A 38 14.530 12.006 -1.747 1.00 0.00 O ATOM 515 OE2 GLU A 38 13.907 10.519 -3.241 1.00 0.00 O ATOM 0 H GLU A 38 12.905 11.045 0.502 1.00 0.00 H new ATOM 0 HA GLU A 38 13.819 8.280 -0.035 1.00 0.00 H new ATOM 0 HB2 GLU A 38 15.436 10.833 0.310 1.00 0.00 H new ATOM 0 HB3 GLU A 38 16.135 9.227 0.364 1.00 0.00 H new ATOM 0 HG2 GLU A 38 16.496 10.020 -1.843 1.00 0.00 H new ATOM 0 HG3 GLU A 38 15.211 8.835 -1.965 1.00 0.00 H new ATOM 522 N LYS A 39 13.903 7.814 2.383 1.00 0.00 N ATOM 523 CA LYS A 39 13.928 7.497 3.806 1.00 0.00 C ATOM 524 C LYS A 39 14.912 6.367 4.094 1.00 0.00 C ATOM 525 O LYS A 39 15.210 5.537 3.235 1.00 0.00 O ATOM 526 CB LYS A 39 12.529 7.104 4.286 1.00 0.00 C ATOM 527 CG LYS A 39 11.750 6.277 3.279 1.00 0.00 C ATOM 528 CD LYS A 39 10.251 6.442 3.462 1.00 0.00 C ATOM 529 CE LYS A 39 9.815 6.056 4.867 1.00 0.00 C ATOM 530 NZ LYS A 39 8.335 6.113 5.024 1.00 0.00 N ATOM 0 H LYS A 39 13.781 7.006 1.773 1.00 0.00 H new ATOM 0 HA LYS A 39 14.254 8.386 4.346 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.618 6.541 5.215 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.965 8.008 4.514 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.029 6.575 2.268 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.017 5.226 3.386 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.971 7.477 3.264 1.00 0.00 H new ATOM 0 HD3 LYS A 39 9.724 5.825 2.734 1.00 0.00 H new ATOM 0 HE2 LYS A 39 10.166 5.049 5.092 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.283 6.725 5.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 8.078 5.843 5.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 8.003 7.080 4.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 7.889 5.456 4.353 1.00 0.00 H new ATOM 544 N PRO A 40 15.427 6.332 5.332 1.00 0.00 N ATOM 545 CA PRO A 40 16.383 5.307 5.762 1.00 0.00 C ATOM 546 C PRO A 40 15.740 3.929 5.884 1.00 0.00 C ATOM 547 O PRO A 40 16.391 2.964 6.285 1.00 0.00 O ATOM 548 CB PRO A 40 16.844 5.806 7.134 1.00 0.00 C ATOM 549 CG PRO A 40 15.720 6.651 7.627 1.00 0.00 C ATOM 550 CD PRO A 40 15.116 7.289 6.407 1.00 0.00 C ATOM 0 HA PRO A 40 17.194 5.179 5.045 1.00 0.00 H new ATOM 0 HB2 PRO A 40 17.042 4.975 7.812 1.00 0.00 H new ATOM 0 HB3 PRO A 40 17.767 6.381 7.057 1.00 0.00 H new ATOM 0 HG2 PRO A 40 14.983 6.049 8.158 1.00 0.00 H new ATOM 0 HG3 PRO A 40 16.078 7.407 8.326 1.00 0.00 H new ATOM 0 HD2 PRO A 40 14.041 7.432 6.519 1.00 0.00 H new ATOM 0 HD3 PRO A 40 15.550 8.269 6.210 1.00 0.00 H new ATOM 558 N SER A 41 14.460 3.846 5.536 1.00 0.00 N ATOM 559 CA SER A 41 13.729 2.586 5.610 1.00 0.00 C ATOM 560 C SER A 41 14.247 1.595 4.572 1.00 0.00 C ATOM 561 O SER A 41 13.570 1.299 3.589 1.00 0.00 O ATOM 562 CB SER A 41 12.233 2.828 5.400 1.00 0.00 C ATOM 563 OG SER A 41 11.944 3.075 4.035 1.00 0.00 O ATOM 0 H SER A 41 13.908 4.635 5.200 1.00 0.00 H new ATOM 0 HA SER A 41 13.886 2.161 6.601 1.00 0.00 H new ATOM 0 HB2 SER A 41 11.669 1.961 5.743 1.00 0.00 H new ATOM 0 HB3 SER A 41 11.910 3.677 6.003 1.00 0.00 H new ATOM 0 HG SER A 41 12.090 2.256 3.516 1.00 0.00 H new ATOM 569 N GLY A 42 15.454 1.086 4.800 1.00 0.00 N ATOM 570 CA GLY A 42 16.043 0.134 3.876 1.00 0.00 C ATOM 571 C GLY A 42 17.294 -0.515 4.434 1.00 0.00 C ATOM 572 O GLY A 42 18.063 0.100 5.173 1.00 0.00 O ATOM 0 H GLY A 42 16.034 1.316 5.607 1.00 0.00 H new ATOM 0 HA2 GLY A 42 15.311 -0.638 3.639 1.00 0.00 H new ATOM 0 HA3 GLY A 42 16.286 0.641 2.942 1.00 0.00 H new ATOM 576 N PRO A 43 17.512 -1.790 4.079 1.00 0.00 N ATOM 577 CA PRO A 43 18.677 -2.552 4.538 1.00 0.00 C ATOM 578 C PRO A 43 19.978 -2.054 3.916 1.00 0.00 C ATOM 579 O PRO A 43 20.961 -1.818 4.617 1.00 0.00 O ATOM 580 CB PRO A 43 18.374 -3.979 4.073 1.00 0.00 C ATOM 581 CG PRO A 43 17.460 -3.811 2.909 1.00 0.00 C ATOM 582 CD PRO A 43 16.638 -2.586 3.201 1.00 0.00 C ATOM 0 HA PRO A 43 18.824 -2.462 5.614 1.00 0.00 H new ATOM 0 HB2 PRO A 43 19.285 -4.505 3.788 1.00 0.00 H new ATOM 0 HB3 PRO A 43 17.904 -4.562 4.865 1.00 0.00 H new ATOM 0 HG2 PRO A 43 18.024 -3.691 1.984 1.00 0.00 H new ATOM 0 HG3 PRO A 43 16.824 -4.687 2.783 1.00 0.00 H new ATOM 0 HD2 PRO A 43 16.385 -2.045 2.289 1.00 0.00 H new ATOM 0 HD3 PRO A 43 15.699 -2.840 3.692 1.00 0.00 H new ATOM 590 N SER A 44 19.975 -1.896 2.597 1.00 0.00 N ATOM 591 CA SER A 44 21.156 -1.429 1.880 1.00 0.00 C ATOM 592 C SER A 44 22.427 -2.009 2.492 1.00 0.00 C ATOM 593 O SER A 44 23.415 -1.301 2.685 1.00 0.00 O ATOM 594 CB SER A 44 21.218 0.099 1.898 1.00 0.00 C ATOM 595 OG SER A 44 21.653 0.577 3.160 1.00 0.00 O ATOM 0 H SER A 44 19.168 -2.084 2.002 1.00 0.00 H new ATOM 0 HA SER A 44 21.083 -1.770 0.847 1.00 0.00 H new ATOM 0 HB2 SER A 44 21.897 0.448 1.120 1.00 0.00 H new ATOM 0 HB3 SER A 44 20.234 0.509 1.670 1.00 0.00 H new ATOM 0 HG SER A 44 22.573 0.280 3.323 1.00 0.00 H new ATOM 601 N SER A 45 22.394 -3.303 2.796 1.00 0.00 N ATOM 602 CA SER A 45 23.541 -3.978 3.390 1.00 0.00 C ATOM 603 C SER A 45 24.390 -4.653 2.316 1.00 0.00 C ATOM 604 O SER A 45 25.464 -5.182 2.600 1.00 0.00 O ATOM 605 CB SER A 45 23.075 -5.015 4.414 1.00 0.00 C ATOM 606 OG SER A 45 21.972 -5.757 3.923 1.00 0.00 O ATOM 0 H SER A 45 21.585 -3.904 2.640 1.00 0.00 H new ATOM 0 HA SER A 45 24.152 -3.229 3.894 1.00 0.00 H new ATOM 0 HB2 SER A 45 23.896 -5.692 4.650 1.00 0.00 H new ATOM 0 HB3 SER A 45 22.797 -4.515 5.342 1.00 0.00 H new ATOM 0 HG SER A 45 21.694 -6.414 4.595 1.00 0.00 H new ATOM 612 N GLY A 46 23.899 -4.630 1.081 1.00 0.00 N ATOM 613 CA GLY A 46 24.623 -5.242 -0.017 1.00 0.00 C ATOM 614 C GLY A 46 23.755 -6.178 -0.835 1.00 0.00 C ATOM 615 O GLY A 46 22.672 -6.541 -0.379 1.00 0.00 O ATOM 0 H GLY A 46 23.012 -4.198 0.821 1.00 0.00 H new ATOM 0 HA2 GLY A 46 25.021 -4.461 -0.665 1.00 0.00 H new ATOM 0 HA3 GLY A 46 25.476 -5.794 0.378 1.00 0.00 H new TER 619 GLY A 46 HETATM 620 ZN ZN A 201 -1.065 6.377 -3.424 1.00 0.00 ZN