USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 286 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 29 HIS HE2 : A 29 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 24 ASN : amide:sc=-0.00808 X(o=-0.0081,f=-0.17) USER MOD Single : A 28 GLN : amide:sc= -0.413 K(o=-0.41,f=-1.1) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 31 LYS NZ :NH3+ -147:sc= -1.51! (180deg=-3.76!) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= -0.0339 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.377 -15.967 10.592 1.00 0.00 N ATOM 2 CA GLY A 1 0.928 -15.615 9.258 1.00 0.00 C ATOM 3 C GLY A 1 1.816 -14.577 8.602 1.00 0.00 C ATOM 4 O GLY A 1 2.081 -13.522 9.179 1.00 0.00 O ATOM 0 H1 GLY A 1 0.737 -16.680 10.997 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.341 -16.355 10.543 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.376 -15.119 11.194 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.903 -16.511 8.638 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.092 -15.235 9.310 1.00 0.00 H new ATOM 8 N SER A 2 2.280 -14.876 7.392 1.00 0.00 N ATOM 9 CA SER A 2 3.149 -13.963 6.659 1.00 0.00 C ATOM 10 C SER A 2 2.530 -13.584 5.318 1.00 0.00 C ATOM 11 O SER A 2 1.500 -14.129 4.920 1.00 0.00 O ATOM 12 CB SER A 2 4.522 -14.599 6.439 1.00 0.00 C ATOM 13 OG SER A 2 5.538 -13.613 6.382 1.00 0.00 O ATOM 0 H SER A 2 2.068 -15.744 6.899 1.00 0.00 H new ATOM 0 HA SER A 2 3.268 -13.057 7.253 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.735 -15.299 7.247 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.516 -15.173 5.513 1.00 0.00 H new ATOM 0 HG SER A 2 6.406 -14.046 6.242 1.00 0.00 H new ATOM 19 N SER A 3 3.165 -12.645 4.624 1.00 0.00 N ATOM 20 CA SER A 3 2.676 -12.189 3.328 1.00 0.00 C ATOM 21 C SER A 3 2.568 -13.353 2.348 1.00 0.00 C ATOM 22 O SER A 3 3.569 -13.812 1.799 1.00 0.00 O ATOM 23 CB SER A 3 3.603 -11.112 2.760 1.00 0.00 C ATOM 24 OG SER A 3 3.615 -9.961 3.585 1.00 0.00 O ATOM 0 H SER A 3 4.020 -12.185 4.938 1.00 0.00 H new ATOM 0 HA SER A 3 1.682 -11.764 3.471 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.614 -11.509 2.670 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.277 -10.840 1.756 1.00 0.00 H new ATOM 0 HG SER A 3 4.216 -9.289 3.201 1.00 0.00 H new ATOM 30 N GLY A 4 1.344 -13.826 2.133 1.00 0.00 N ATOM 31 CA GLY A 4 1.126 -14.932 1.219 1.00 0.00 C ATOM 32 C GLY A 4 -0.309 -15.012 0.738 1.00 0.00 C ATOM 33 O GLY A 4 -0.573 -14.956 -0.463 1.00 0.00 O ATOM 0 H GLY A 4 0.500 -13.463 2.575 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.788 -14.825 0.360 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.393 -15.866 1.713 1.00 0.00 H new ATOM 37 N SER A 5 -1.240 -15.147 1.678 1.00 0.00 N ATOM 38 CA SER A 5 -2.656 -15.241 1.343 1.00 0.00 C ATOM 39 C SER A 5 -3.255 -13.856 1.120 1.00 0.00 C ATOM 40 O SER A 5 -4.324 -13.539 1.642 1.00 0.00 O ATOM 41 CB SER A 5 -3.417 -15.966 2.454 1.00 0.00 C ATOM 42 OG SER A 5 -3.428 -15.202 3.648 1.00 0.00 O ATOM 0 H SER A 5 -1.039 -15.194 2.677 1.00 0.00 H new ATOM 0 HA SER A 5 -2.748 -15.810 0.418 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.441 -16.158 2.132 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.955 -16.935 2.643 1.00 0.00 H new ATOM 0 HG SER A 5 -3.922 -15.687 4.342 1.00 0.00 H new ATOM 48 N SER A 6 -2.558 -13.034 0.342 1.00 0.00 N ATOM 49 CA SER A 6 -3.017 -11.681 0.053 1.00 0.00 C ATOM 50 C SER A 6 -4.339 -11.708 -0.710 1.00 0.00 C ATOM 51 O SER A 6 -4.470 -12.394 -1.722 1.00 0.00 O ATOM 52 CB SER A 6 -1.963 -10.924 -0.757 1.00 0.00 C ATOM 53 OG SER A 6 -0.905 -10.479 0.073 1.00 0.00 O ATOM 0 H SER A 6 -1.673 -13.282 -0.100 1.00 0.00 H new ATOM 0 HA SER A 6 -3.174 -11.167 1.001 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.568 -11.571 -1.540 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.425 -10.070 -1.252 1.00 0.00 H new ATOM 0 HG SER A 6 -0.244 -10.000 -0.469 1.00 0.00 H new ATOM 59 N GLY A 7 -5.316 -10.954 -0.215 1.00 0.00 N ATOM 60 CA GLY A 7 -6.615 -10.905 -0.860 1.00 0.00 C ATOM 61 C GLY A 7 -6.536 -10.387 -2.283 1.00 0.00 C ATOM 62 O GLY A 7 -5.621 -9.639 -2.627 1.00 0.00 O ATOM 0 H GLY A 7 -5.231 -10.376 0.621 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.053 -11.903 -0.864 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.281 -10.266 -0.280 1.00 0.00 H new ATOM 66 N GLU A 8 -7.496 -10.786 -3.111 1.00 0.00 N ATOM 67 CA GLU A 8 -7.528 -10.358 -4.504 1.00 0.00 C ATOM 68 C GLU A 8 -8.018 -8.917 -4.620 1.00 0.00 C ATOM 69 O GLU A 8 -9.185 -8.668 -4.921 1.00 0.00 O ATOM 70 CB GLU A 8 -8.432 -11.282 -5.323 1.00 0.00 C ATOM 71 CG GLU A 8 -7.877 -12.687 -5.488 1.00 0.00 C ATOM 72 CD GLU A 8 -6.804 -12.770 -6.556 1.00 0.00 C ATOM 73 OE1 GLU A 8 -5.674 -12.304 -6.300 1.00 0.00 O ATOM 74 OE2 GLU A 8 -7.096 -13.301 -7.648 1.00 0.00 O ATOM 0 H GLU A 8 -8.261 -11.404 -2.842 1.00 0.00 H new ATOM 0 HA GLU A 8 -6.513 -10.411 -4.897 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -9.409 -11.340 -4.842 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -8.588 -10.844 -6.309 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -7.464 -13.024 -4.537 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.690 -13.367 -5.742 1.00 0.00 H new ATOM 81 N LYS A 9 -7.116 -7.972 -4.377 1.00 0.00 N ATOM 82 CA LYS A 9 -7.453 -6.555 -4.453 1.00 0.00 C ATOM 83 C LYS A 9 -6.946 -5.945 -5.756 1.00 0.00 C ATOM 84 O LYS A 9 -5.879 -6.296 -6.260 1.00 0.00 O ATOM 85 CB LYS A 9 -6.859 -5.803 -3.260 1.00 0.00 C ATOM 86 CG LYS A 9 -7.204 -6.424 -1.917 1.00 0.00 C ATOM 87 CD LYS A 9 -8.654 -6.171 -1.542 1.00 0.00 C ATOM 88 CE LYS A 9 -9.563 -7.282 -2.045 1.00 0.00 C ATOM 89 NZ LYS A 9 -9.710 -8.374 -1.043 1.00 0.00 N ATOM 0 H LYS A 9 -6.146 -8.162 -4.126 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.539 -6.463 -4.427 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.775 -5.768 -3.367 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.215 -4.773 -3.277 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.019 -7.498 -1.953 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.551 -6.013 -1.147 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.742 -6.090 -0.459 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.978 -5.218 -1.960 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.544 -6.870 -2.280 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.159 -7.691 -2.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.337 -9.112 -1.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.777 -8.784 -0.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.119 -7.989 -0.168 1.00 0.00 H new ATOM 103 N PRO A 10 -7.727 -5.008 -6.315 1.00 0.00 N ATOM 104 CA PRO A 10 -7.375 -4.328 -7.565 1.00 0.00 C ATOM 105 C PRO A 10 -6.191 -3.382 -7.397 1.00 0.00 C ATOM 106 O PRO A 10 -5.696 -2.813 -8.371 1.00 0.00 O ATOM 107 CB PRO A 10 -8.643 -3.543 -7.910 1.00 0.00 C ATOM 108 CG PRO A 10 -9.323 -3.328 -6.602 1.00 0.00 C ATOM 109 CD PRO A 10 -9.012 -4.540 -5.769 1.00 0.00 C ATOM 0 HA PRO A 10 -7.068 -5.031 -8.340 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.403 -2.595 -8.392 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.278 -4.099 -8.600 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.962 -2.420 -6.119 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.399 -3.212 -6.736 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.932 -4.291 -4.711 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.788 -5.300 -5.860 1.00 0.00 H new ATOM 117 N TYR A 11 -5.742 -3.218 -6.158 1.00 0.00 N ATOM 118 CA TYR A 11 -4.617 -2.339 -5.863 1.00 0.00 C ATOM 119 C TYR A 11 -3.470 -3.117 -5.225 1.00 0.00 C ATOM 120 O TYR A 11 -3.599 -3.638 -4.118 1.00 0.00 O ATOM 121 CB TYR A 11 -5.058 -1.206 -4.934 1.00 0.00 C ATOM 122 CG TYR A 11 -6.241 -0.421 -5.456 1.00 0.00 C ATOM 123 CD1 TYR A 11 -6.093 0.487 -6.497 1.00 0.00 C ATOM 124 CD2 TYR A 11 -7.506 -0.587 -4.906 1.00 0.00 C ATOM 125 CE1 TYR A 11 -7.170 1.206 -6.976 1.00 0.00 C ATOM 126 CE2 TYR A 11 -8.590 0.127 -5.380 1.00 0.00 C ATOM 127 CZ TYR A 11 -8.417 1.023 -6.415 1.00 0.00 C ATOM 128 OH TYR A 11 -9.493 1.737 -6.889 1.00 0.00 O ATOM 0 H TYR A 11 -6.140 -3.682 -5.342 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.265 -1.914 -6.803 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.311 -1.624 -3.960 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.220 -0.526 -4.781 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.119 0.633 -6.939 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.644 -1.286 -4.094 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.037 1.908 -7.786 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.567 -0.015 -4.943 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.297 1.489 -6.386 1.00 0.00 H new ATOM 138 N SER A 12 -2.348 -3.190 -5.933 1.00 0.00 N ATOM 139 CA SER A 12 -1.178 -3.906 -5.440 1.00 0.00 C ATOM 140 C SER A 12 0.079 -3.052 -5.574 1.00 0.00 C ATOM 141 O SER A 12 0.268 -2.357 -6.573 1.00 0.00 O ATOM 142 CB SER A 12 -0.999 -5.220 -6.202 1.00 0.00 C ATOM 143 OG SER A 12 -0.345 -5.006 -7.441 1.00 0.00 O ATOM 0 H SER A 12 -2.224 -2.762 -6.850 1.00 0.00 H new ATOM 0 HA SER A 12 -1.336 -4.125 -4.384 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.420 -5.919 -5.598 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.972 -5.679 -6.375 1.00 0.00 H new ATOM 0 HG SER A 12 -0.241 -5.861 -7.908 1.00 0.00 H new ATOM 149 N CYS A 13 0.937 -3.109 -4.560 1.00 0.00 N ATOM 150 CA CYS A 13 2.176 -2.341 -4.563 1.00 0.00 C ATOM 151 C CYS A 13 3.312 -3.144 -5.190 1.00 0.00 C ATOM 152 O CYS A 13 3.534 -4.302 -4.840 1.00 0.00 O ATOM 153 CB CYS A 13 2.551 -1.935 -3.136 1.00 0.00 C ATOM 154 SG CYS A 13 3.845 -0.656 -3.044 1.00 0.00 S ATOM 0 H CYS A 13 0.796 -3.679 -3.726 1.00 0.00 H new ATOM 0 HA CYS A 13 2.017 -1.443 -5.160 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.659 -1.571 -2.627 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.889 -2.819 -2.595 1.00 0.00 H new ATOM 159 N ALA A 14 4.028 -2.519 -6.120 1.00 0.00 N ATOM 160 CA ALA A 14 5.141 -3.173 -6.794 1.00 0.00 C ATOM 161 C ALA A 14 6.460 -2.884 -6.085 1.00 0.00 C ATOM 162 O ALA A 14 7.525 -2.914 -6.700 1.00 0.00 O ATOM 163 CB ALA A 14 5.213 -2.729 -8.248 1.00 0.00 C ATOM 0 H ALA A 14 3.856 -1.560 -6.423 1.00 0.00 H new ATOM 0 HA ALA A 14 4.970 -4.249 -6.762 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.050 -3.226 -8.739 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.285 -2.993 -8.756 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.356 -1.649 -8.292 1.00 0.00 H new ATOM 169 N GLU A 15 6.380 -2.602 -4.788 1.00 0.00 N ATOM 170 CA GLU A 15 7.568 -2.305 -3.997 1.00 0.00 C ATOM 171 C GLU A 15 7.665 -3.236 -2.791 1.00 0.00 C ATOM 172 O GLU A 15 8.713 -3.827 -2.532 1.00 0.00 O ATOM 173 CB GLU A 15 7.546 -0.848 -3.530 1.00 0.00 C ATOM 174 CG GLU A 15 7.720 0.155 -4.658 1.00 0.00 C ATOM 175 CD GLU A 15 9.049 0.003 -5.373 1.00 0.00 C ATOM 176 OE1 GLU A 15 9.189 -0.947 -6.171 1.00 0.00 O ATOM 177 OE2 GLU A 15 9.949 0.836 -5.135 1.00 0.00 O ATOM 0 H GLU A 15 5.506 -2.573 -4.264 1.00 0.00 H new ATOM 0 HA GLU A 15 8.443 -2.463 -4.628 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.601 -0.652 -3.023 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.338 -0.698 -2.796 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.909 0.033 -5.376 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.641 1.165 -4.256 1.00 0.00 H new ATOM 184 N CYS A 16 6.564 -3.360 -2.057 1.00 0.00 N ATOM 185 CA CYS A 16 6.523 -4.217 -0.878 1.00 0.00 C ATOM 186 C CYS A 16 5.530 -5.359 -1.070 1.00 0.00 C ATOM 187 O CYS A 16 5.398 -6.233 -0.213 1.00 0.00 O ATOM 188 CB CYS A 16 6.144 -3.400 0.359 1.00 0.00 C ATOM 189 SG CYS A 16 4.547 -2.534 0.217 1.00 0.00 S ATOM 0 H CYS A 16 5.688 -2.878 -2.258 1.00 0.00 H new ATOM 0 HA CYS A 16 7.516 -4.643 -0.734 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.110 -4.063 1.223 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.927 -2.667 0.551 1.00 0.00 H new ATOM 194 N LYS A 17 4.834 -5.347 -2.202 1.00 0.00 N ATOM 195 CA LYS A 17 3.854 -6.381 -2.509 1.00 0.00 C ATOM 196 C LYS A 17 2.730 -6.390 -1.478 1.00 0.00 C ATOM 197 O LYS A 17 2.442 -7.420 -0.870 1.00 0.00 O ATOM 198 CB LYS A 17 4.528 -7.754 -2.556 1.00 0.00 C ATOM 199 CG LYS A 17 5.279 -8.020 -3.849 1.00 0.00 C ATOM 200 CD LYS A 17 4.326 -8.231 -5.014 1.00 0.00 C ATOM 201 CE LYS A 17 3.625 -9.578 -4.923 1.00 0.00 C ATOM 202 NZ LYS A 17 2.603 -9.744 -5.993 1.00 0.00 N ATOM 0 H LYS A 17 4.931 -4.631 -2.922 1.00 0.00 H new ATOM 0 HA LYS A 17 3.425 -6.160 -3.486 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.222 -7.838 -1.719 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.770 -8.526 -2.420 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.940 -7.181 -4.066 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.910 -8.901 -3.730 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.583 -7.433 -5.027 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.877 -8.169 -5.952 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.362 -10.377 -4.998 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.149 -9.674 -3.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.148 -10.674 -5.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.885 -8.997 -5.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.061 -9.677 -6.924 1.00 0.00 H new ATOM 216 N GLU A 18 2.098 -5.236 -1.288 1.00 0.00 N ATOM 217 CA GLU A 18 1.005 -5.113 -0.331 1.00 0.00 C ATOM 218 C GLU A 18 -0.337 -5.003 -1.048 1.00 0.00 C ATOM 219 O GLU A 18 -0.391 -4.800 -2.262 1.00 0.00 O ATOM 220 CB GLU A 18 1.218 -3.891 0.566 1.00 0.00 C ATOM 221 CG GLU A 18 0.360 -3.899 1.819 1.00 0.00 C ATOM 222 CD GLU A 18 0.934 -3.035 2.925 1.00 0.00 C ATOM 223 OE1 GLU A 18 1.975 -3.418 3.498 1.00 0.00 O ATOM 224 OE2 GLU A 18 0.341 -1.975 3.217 1.00 0.00 O ATOM 0 H GLU A 18 2.324 -4.374 -1.784 1.00 0.00 H new ATOM 0 HA GLU A 18 0.995 -6.011 0.287 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.268 -3.842 0.855 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.002 -2.989 -0.006 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.642 -3.547 1.571 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.258 -4.923 2.179 1.00 0.00 H new ATOM 231 N THR A 19 -1.420 -5.138 -0.289 1.00 0.00 N ATOM 232 CA THR A 19 -2.763 -5.055 -0.851 1.00 0.00 C ATOM 233 C THR A 19 -3.553 -3.914 -0.221 1.00 0.00 C ATOM 234 O THR A 19 -3.253 -3.477 0.889 1.00 0.00 O ATOM 235 CB THR A 19 -3.536 -6.372 -0.652 1.00 0.00 C ATOM 236 OG1 THR A 19 -3.461 -6.783 0.717 1.00 0.00 O ATOM 237 CG2 THR A 19 -2.979 -7.468 -1.547 1.00 0.00 C ATOM 0 H THR A 19 -1.393 -5.305 0.717 1.00 0.00 H new ATOM 0 HA THR A 19 -2.649 -4.867 -1.919 1.00 0.00 H new ATOM 0 HB THR A 19 -4.578 -6.199 -0.922 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.957 -7.620 0.835 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.541 -8.388 -1.388 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.066 -7.165 -2.590 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.930 -7.638 -1.305 1.00 0.00 H new ATOM 245 N PHE A 20 -4.566 -3.437 -0.937 1.00 0.00 N ATOM 246 CA PHE A 20 -5.400 -2.345 -0.448 1.00 0.00 C ATOM 247 C PHE A 20 -6.828 -2.477 -0.970 1.00 0.00 C ATOM 248 O PHE A 20 -7.052 -2.937 -2.089 1.00 0.00 O ATOM 249 CB PHE A 20 -4.813 -0.997 -0.870 1.00 0.00 C ATOM 250 CG PHE A 20 -3.400 -0.786 -0.405 1.00 0.00 C ATOM 251 CD1 PHE A 20 -2.331 -1.194 -1.186 1.00 0.00 C ATOM 252 CD2 PHE A 20 -3.142 -0.180 0.814 1.00 0.00 C ATOM 253 CE1 PHE A 20 -1.031 -1.002 -0.759 1.00 0.00 C ATOM 254 CE2 PHE A 20 -1.843 0.015 1.246 1.00 0.00 C ATOM 255 CZ PHE A 20 -0.787 -0.395 0.457 1.00 0.00 C ATOM 0 H PHE A 20 -4.829 -3.789 -1.857 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.423 -2.398 0.640 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.845 -0.920 -1.957 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.440 -0.197 -0.476 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.516 -1.667 -2.139 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.965 0.144 1.434 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.206 -1.327 -1.376 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.655 0.487 2.199 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.229 -0.241 0.790 1.00 0.00 H new ATOM 265 N SER A 21 -7.791 -2.069 -0.149 1.00 0.00 N ATOM 266 CA SER A 21 -9.198 -2.145 -0.525 1.00 0.00 C ATOM 267 C SER A 21 -9.605 -0.931 -1.354 1.00 0.00 C ATOM 268 O SER A 21 -10.668 -0.917 -1.975 1.00 0.00 O ATOM 269 CB SER A 21 -10.077 -2.242 0.724 1.00 0.00 C ATOM 270 OG SER A 21 -10.153 -0.995 1.392 1.00 0.00 O ATOM 0 H SER A 21 -7.623 -1.683 0.780 1.00 0.00 H new ATOM 0 HA SER A 21 -9.339 -3.040 -1.130 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.078 -2.569 0.443 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.673 -2.996 1.399 1.00 0.00 H new ATOM 0 HG SER A 21 -10.722 -1.083 2.185 1.00 0.00 H new ATOM 276 N ASP A 22 -8.752 0.088 -1.358 1.00 0.00 N ATOM 277 CA ASP A 22 -9.021 1.307 -2.111 1.00 0.00 C ATOM 278 C ASP A 22 -7.722 1.944 -2.596 1.00 0.00 C ATOM 279 O ASP A 22 -6.636 1.578 -2.150 1.00 0.00 O ATOM 280 CB ASP A 22 -9.800 2.302 -1.250 1.00 0.00 C ATOM 281 CG ASP A 22 -10.231 3.529 -2.029 1.00 0.00 C ATOM 282 OD1 ASP A 22 -11.312 3.487 -2.653 1.00 0.00 O ATOM 283 OD2 ASP A 22 -9.487 4.532 -2.015 1.00 0.00 O ATOM 0 H ASP A 22 -7.869 0.094 -0.848 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.622 1.042 -2.981 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -10.681 1.809 -0.837 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -9.182 2.609 -0.406 1.00 0.00 H new ATOM 288 N ASN A 23 -7.843 2.897 -3.514 1.00 0.00 N ATOM 289 CA ASN A 23 -6.678 3.584 -4.061 1.00 0.00 C ATOM 290 C ASN A 23 -6.098 4.564 -3.046 1.00 0.00 C ATOM 291 O ASN A 23 -4.916 4.500 -2.712 1.00 0.00 O ATOM 292 CB ASN A 23 -7.054 4.325 -5.346 1.00 0.00 C ATOM 293 CG ASN A 23 -5.842 4.879 -6.069 1.00 0.00 C ATOM 294 OD1 ASN A 23 -4.797 4.232 -6.139 1.00 0.00 O ATOM 295 ND2 ASN A 23 -5.976 6.084 -6.611 1.00 0.00 N ATOM 0 H ASN A 23 -8.735 3.211 -3.895 1.00 0.00 H new ATOM 0 HA ASN A 23 -5.920 2.835 -4.290 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.591 3.647 -6.009 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -7.735 5.141 -5.105 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -5.194 6.509 -7.110 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.861 6.585 -6.529 1.00 0.00 H new ATOM 302 N ASN A 24 -6.940 5.470 -2.559 1.00 0.00 N ATOM 303 CA ASN A 24 -6.511 6.465 -1.582 1.00 0.00 C ATOM 304 C ASN A 24 -5.520 5.861 -0.591 1.00 0.00 C ATOM 305 O ASN A 24 -4.527 6.493 -0.228 1.00 0.00 O ATOM 306 CB ASN A 24 -7.719 7.028 -0.833 1.00 0.00 C ATOM 307 CG ASN A 24 -7.493 8.449 -0.355 1.00 0.00 C ATOM 308 OD1 ASN A 24 -7.105 9.323 -1.132 1.00 0.00 O ATOM 309 ND2 ASN A 24 -7.733 8.688 0.929 1.00 0.00 N ATOM 0 H ASN A 24 -7.923 5.536 -2.825 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.015 7.274 -2.118 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.592 7.002 -1.485 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -7.941 6.391 0.023 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -7.597 9.625 1.307 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -8.053 7.934 1.537 1.00 0.00 H new ATOM 316 N ARG A 25 -5.796 4.635 -0.158 1.00 0.00 N ATOM 317 CA ARG A 25 -4.930 3.947 0.791 1.00 0.00 C ATOM 318 C ARG A 25 -3.583 3.614 0.155 1.00 0.00 C ATOM 319 O ARG A 25 -2.535 3.751 0.788 1.00 0.00 O ATOM 320 CB ARG A 25 -5.601 2.666 1.289 1.00 0.00 C ATOM 321 CG ARG A 25 -6.620 2.901 2.391 1.00 0.00 C ATOM 322 CD ARG A 25 -7.427 1.645 2.681 1.00 0.00 C ATOM 323 NE ARG A 25 -8.037 1.680 4.008 1.00 0.00 N ATOM 324 CZ ARG A 25 -9.146 2.354 4.290 1.00 0.00 C ATOM 325 NH1 ARG A 25 -9.765 3.045 3.342 1.00 0.00 N ATOM 326 NH2 ARG A 25 -9.640 2.338 5.521 1.00 0.00 N ATOM 0 H ARG A 25 -6.613 4.098 -0.450 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.758 4.612 1.637 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.093 2.174 0.450 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.834 1.983 1.654 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.109 3.224 3.298 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.293 3.708 2.100 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.206 1.533 1.927 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.779 0.772 2.603 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.586 1.158 4.759 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.389 3.060 2.394 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.617 3.562 3.561 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.168 1.807 6.253 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.492 2.856 5.735 1.00 0.00 H new ATOM 340 N LEU A 26 -3.618 3.177 -1.099 1.00 0.00 N ATOM 341 CA LEU A 26 -2.401 2.824 -1.820 1.00 0.00 C ATOM 342 C LEU A 26 -1.612 4.073 -2.201 1.00 0.00 C ATOM 343 O LEU A 26 -0.439 4.210 -1.852 1.00 0.00 O ATOM 344 CB LEU A 26 -2.743 2.021 -3.076 1.00 0.00 C ATOM 345 CG LEU A 26 -1.579 1.724 -4.022 1.00 0.00 C ATOM 346 CD1 LEU A 26 -0.836 0.474 -3.578 1.00 0.00 C ATOM 347 CD2 LEU A 26 -2.078 1.571 -5.451 1.00 0.00 C ATOM 0 H LEU A 26 -4.476 3.059 -1.637 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.783 2.213 -1.162 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.185 1.073 -2.768 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.508 2.563 -3.632 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.886 2.565 -3.989 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.011 0.278 -4.263 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.445 0.622 -2.571 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.519 -0.375 -3.581 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.236 1.360 -6.110 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.792 0.749 -5.501 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.564 2.494 -5.767 1.00 0.00 H new ATOM 359 N VAL A 27 -2.264 4.983 -2.917 1.00 0.00 N ATOM 360 CA VAL A 27 -1.626 6.223 -3.342 1.00 0.00 C ATOM 361 C VAL A 27 -0.931 6.913 -2.173 1.00 0.00 C ATOM 362 O VAL A 27 0.150 7.479 -2.328 1.00 0.00 O ATOM 363 CB VAL A 27 -2.645 7.195 -3.965 1.00 0.00 C ATOM 364 CG1 VAL A 27 -3.723 7.558 -2.954 1.00 0.00 C ATOM 365 CG2 VAL A 27 -1.945 8.443 -4.482 1.00 0.00 C ATOM 0 H VAL A 27 -3.234 4.885 -3.215 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.885 5.955 -4.095 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.124 6.700 -4.810 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -4.434 8.246 -3.412 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.244 6.654 -2.637 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.264 8.034 -2.088 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.681 9.118 -4.919 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.438 8.944 -3.657 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.215 8.162 -5.241 1.00 0.00 H new ATOM 375 N GLN A 28 -1.561 6.860 -1.004 1.00 0.00 N ATOM 376 CA GLN A 28 -1.003 7.480 0.192 1.00 0.00 C ATOM 377 C GLN A 28 0.078 6.598 0.809 1.00 0.00 C ATOM 378 O GLN A 28 0.872 7.055 1.632 1.00 0.00 O ATOM 379 CB GLN A 28 -2.107 7.746 1.217 1.00 0.00 C ATOM 380 CG GLN A 28 -2.903 9.011 0.939 1.00 0.00 C ATOM 381 CD GLN A 28 -2.286 10.241 1.575 1.00 0.00 C ATOM 382 OE1 GLN A 28 -1.851 11.161 0.882 1.00 0.00 O ATOM 383 NE2 GLN A 28 -2.244 10.263 2.902 1.00 0.00 N ATOM 0 H GLN A 28 -2.457 6.395 -0.860 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.551 8.428 -0.099 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.788 6.895 1.235 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.661 7.818 2.209 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.975 9.161 -0.138 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.920 8.885 1.312 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -2.616 9.478 3.437 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -1.839 11.064 3.386 1.00 0.00 H new ATOM 392 N HIS A 29 0.103 5.332 0.406 1.00 0.00 N ATOM 393 CA HIS A 29 1.087 4.385 0.919 1.00 0.00 C ATOM 394 C HIS A 29 2.336 4.371 0.043 1.00 0.00 C ATOM 395 O HIS A 29 3.438 4.110 0.523 1.00 0.00 O ATOM 396 CB HIS A 29 0.485 2.982 0.993 1.00 0.00 C ATOM 397 CG HIS A 29 1.507 1.888 0.932 1.00 0.00 C ATOM 398 ND1 HIS A 29 1.749 1.025 1.980 1.00 0.00 N ATOM 399 CD2 HIS A 29 2.351 1.519 -0.060 1.00 0.00 C ATOM 400 CE1 HIS A 29 2.698 0.173 1.635 1.00 0.00 C ATOM 401 NE2 HIS A 29 3.080 0.451 0.402 1.00 0.00 N ATOM 0 H HIS A 29 -0.547 4.938 -0.274 1.00 0.00 H new ATOM 0 HA HIS A 29 1.372 4.703 1.922 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.082 2.887 1.919 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.221 2.855 0.172 1.00 0.00 H new ATOM 0 HD1 HIS A 29 1.270 1.042 2.881 1.00 0.00 H new ATOM 0 HD2 HIS A 29 2.435 1.979 -1.034 1.00 0.00 H new ATOM 0 HE1 HIS A 29 3.094 -0.617 2.256 1.00 0.00 H new ATOM 409 N GLN A 30 2.154 4.653 -1.243 1.00 0.00 N ATOM 410 CA GLN A 30 3.266 4.671 -2.186 1.00 0.00 C ATOM 411 C GLN A 30 4.335 5.666 -1.748 1.00 0.00 C ATOM 412 O GLN A 30 5.499 5.306 -1.570 1.00 0.00 O ATOM 413 CB GLN A 30 2.768 5.024 -3.589 1.00 0.00 C ATOM 414 CG GLN A 30 2.011 3.894 -4.268 1.00 0.00 C ATOM 415 CD GLN A 30 1.660 4.211 -5.709 1.00 0.00 C ATOM 416 OE1 GLN A 30 1.665 5.371 -6.120 1.00 0.00 O ATOM 417 NE2 GLN A 30 1.353 3.177 -6.484 1.00 0.00 N ATOM 0 H GLN A 30 1.247 4.872 -1.656 1.00 0.00 H new ATOM 0 HA GLN A 30 3.709 3.675 -2.205 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.120 5.898 -3.526 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.620 5.303 -4.209 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.614 2.987 -4.236 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.096 3.689 -3.712 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.362 2.232 -6.101 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.108 3.328 -7.463 1.00 0.00 H new ATOM 426 N LYS A 31 3.933 6.921 -1.574 1.00 0.00 N ATOM 427 CA LYS A 31 4.856 7.969 -1.156 1.00 0.00 C ATOM 428 C LYS A 31 5.656 7.533 0.067 1.00 0.00 C ATOM 429 O LYS A 31 6.837 7.854 0.194 1.00 0.00 O ATOM 430 CB LYS A 31 4.089 9.257 -0.844 1.00 0.00 C ATOM 431 CG LYS A 31 3.567 9.324 0.580 1.00 0.00 C ATOM 432 CD LYS A 31 2.617 10.495 0.771 1.00 0.00 C ATOM 433 CE LYS A 31 1.177 10.097 0.480 1.00 0.00 C ATOM 434 NZ LYS A 31 0.923 9.964 -0.981 1.00 0.00 N ATOM 0 H LYS A 31 2.974 7.237 -1.716 1.00 0.00 H new ATOM 0 HA LYS A 31 5.550 8.155 -1.975 1.00 0.00 H new ATOM 0 HB2 LYS A 31 4.742 10.111 -1.023 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.250 9.347 -1.534 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.054 8.394 0.824 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.404 9.417 1.272 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.694 10.865 1.794 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.910 11.314 0.113 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.954 9.152 0.975 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.502 10.843 0.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.056 10.246 -1.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.580 10.577 -1.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.068 8.975 -1.270 1.00 0.00 H new ATOM 448 N MET A 32 5.005 6.800 0.965 1.00 0.00 N ATOM 449 CA MET A 32 5.658 6.318 2.176 1.00 0.00 C ATOM 450 C MET A 32 7.030 5.733 1.858 1.00 0.00 C ATOM 451 O MET A 32 7.978 5.893 2.628 1.00 0.00 O ATOM 452 CB MET A 32 4.789 5.264 2.865 1.00 0.00 C ATOM 453 CG MET A 32 5.054 5.138 4.356 1.00 0.00 C ATOM 454 SD MET A 32 4.496 3.561 5.030 1.00 0.00 S ATOM 455 CE MET A 32 5.914 2.524 4.682 1.00 0.00 C ATOM 0 H MET A 32 4.026 6.527 0.876 1.00 0.00 H new ATOM 0 HA MET A 32 5.791 7.165 2.849 1.00 0.00 H new ATOM 0 HB2 MET A 32 3.739 5.513 2.711 1.00 0.00 H new ATOM 0 HB3 MET A 32 4.960 4.298 2.391 1.00 0.00 H new ATOM 0 HG2 MET A 32 6.122 5.251 4.542 1.00 0.00 H new ATOM 0 HG3 MET A 32 4.552 5.951 4.880 1.00 0.00 H new ATOM 0 HE1 MET A 32 5.722 1.513 5.041 1.00 0.00 H new ATOM 0 HE2 MET A 32 6.092 2.500 3.607 1.00 0.00 H new ATOM 0 HE3 MET A 32 6.792 2.927 5.186 1.00 0.00 H new ATOM 465 N HIS A 33 7.130 5.054 0.719 1.00 0.00 N ATOM 466 CA HIS A 33 8.388 4.446 0.300 1.00 0.00 C ATOM 467 C HIS A 33 9.414 5.515 -0.062 1.00 0.00 C ATOM 468 O HIS A 33 10.608 5.359 0.200 1.00 0.00 O ATOM 469 CB HIS A 33 8.157 3.519 -0.894 1.00 0.00 C ATOM 470 CG HIS A 33 7.456 2.244 -0.536 1.00 0.00 C ATOM 471 ND1 HIS A 33 7.780 1.493 0.574 1.00 0.00 N ATOM 472 CD2 HIS A 33 6.441 1.590 -1.147 1.00 0.00 C ATOM 473 CE1 HIS A 33 6.996 0.431 0.629 1.00 0.00 C ATOM 474 NE2 HIS A 33 6.174 0.467 -0.404 1.00 0.00 N ATOM 0 H HIS A 33 6.356 4.911 0.071 1.00 0.00 H new ATOM 0 HA HIS A 33 8.777 3.862 1.134 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.571 4.048 -1.646 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.118 3.280 -1.349 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.511 1.722 1.248 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.935 1.895 -2.051 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.023 -0.336 1.389 1.00 0.00 H new ATOM 482 N THR A 34 8.943 6.601 -0.667 1.00 0.00 N ATOM 483 CA THR A 34 9.819 7.694 -1.067 1.00 0.00 C ATOM 484 C THR A 34 10.388 8.416 0.149 1.00 0.00 C ATOM 485 O THR A 34 9.683 8.650 1.131 1.00 0.00 O ATOM 486 CB THR A 34 9.079 8.712 -1.954 1.00 0.00 C ATOM 487 OG1 THR A 34 8.481 8.045 -3.071 1.00 0.00 O ATOM 488 CG2 THR A 34 10.030 9.791 -2.451 1.00 0.00 C ATOM 0 H THR A 34 7.959 6.747 -0.891 1.00 0.00 H new ATOM 0 HA THR A 34 10.635 7.251 -1.638 1.00 0.00 H new ATOM 0 HB THR A 34 8.301 9.185 -1.354 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.011 8.699 -3.629 1.00 0.00 H new ATOM 0 HG21 THR A 34 9.484 10.498 -3.075 1.00 0.00 H new ATOM 0 HG22 THR A 34 10.461 10.317 -1.599 1.00 0.00 H new ATOM 0 HG23 THR A 34 10.828 9.332 -3.035 1.00 0.00 H new ATOM 496 N VAL A 35 11.668 8.768 0.078 1.00 0.00 N ATOM 497 CA VAL A 35 12.331 9.466 1.173 1.00 0.00 C ATOM 498 C VAL A 35 12.177 10.976 1.036 1.00 0.00 C ATOM 499 O VAL A 35 12.369 11.536 -0.043 1.00 0.00 O ATOM 500 CB VAL A 35 13.830 9.117 1.234 1.00 0.00 C ATOM 501 CG1 VAL A 35 14.502 9.850 2.385 1.00 0.00 C ATOM 502 CG2 VAL A 35 14.023 7.614 1.364 1.00 0.00 C ATOM 0 H VAL A 35 12.266 8.581 -0.727 1.00 0.00 H new ATOM 0 HA VAL A 35 11.851 9.138 2.095 1.00 0.00 H new ATOM 0 HB VAL A 35 14.298 9.441 0.305 1.00 0.00 H new ATOM 0 HG11 VAL A 35 15.560 9.591 2.413 1.00 0.00 H new ATOM 0 HG12 VAL A 35 14.395 10.925 2.243 1.00 0.00 H new ATOM 0 HG13 VAL A 35 14.033 9.559 3.325 1.00 0.00 H new ATOM 0 HG21 VAL A 35 15.088 7.386 1.406 1.00 0.00 H new ATOM 0 HG22 VAL A 35 13.541 7.263 2.276 1.00 0.00 H new ATOM 0 HG23 VAL A 35 13.578 7.114 0.503 1.00 0.00 H new ATOM 512 N LYS A 36 11.828 11.632 2.138 1.00 0.00 N ATOM 513 CA LYS A 36 11.648 13.079 2.144 1.00 0.00 C ATOM 514 C LYS A 36 12.537 13.733 3.197 1.00 0.00 C ATOM 515 O LYS A 36 12.090 14.023 4.307 1.00 0.00 O ATOM 516 CB LYS A 36 10.183 13.431 2.408 1.00 0.00 C ATOM 517 CG LYS A 36 9.220 12.815 1.408 1.00 0.00 C ATOM 518 CD LYS A 36 8.978 13.738 0.225 1.00 0.00 C ATOM 519 CE LYS A 36 9.958 13.463 -0.905 1.00 0.00 C ATOM 520 NZ LYS A 36 10.252 14.691 -1.695 1.00 0.00 N ATOM 0 H LYS A 36 11.664 11.184 3.039 1.00 0.00 H new ATOM 0 HA LYS A 36 11.935 13.460 1.164 1.00 0.00 H new ATOM 0 HB2 LYS A 36 9.913 13.100 3.411 1.00 0.00 H new ATOM 0 HB3 LYS A 36 10.069 14.515 2.389 1.00 0.00 H new ATOM 0 HG2 LYS A 36 9.620 11.865 1.054 1.00 0.00 H new ATOM 0 HG3 LYS A 36 8.272 12.597 1.901 1.00 0.00 H new ATOM 0 HD2 LYS A 36 7.958 13.608 -0.137 1.00 0.00 H new ATOM 0 HD3 LYS A 36 9.073 14.775 0.546 1.00 0.00 H new ATOM 0 HE2 LYS A 36 10.885 13.066 -0.493 1.00 0.00 H new ATOM 0 HE3 LYS A 36 9.548 12.697 -1.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 10.924 14.462 -2.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 9.371 15.056 -2.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 10.667 15.413 -1.072 1.00 0.00 H new ATOM 534 N SER A 37 13.797 13.964 2.841 1.00 0.00 N ATOM 535 CA SER A 37 14.749 14.583 3.756 1.00 0.00 C ATOM 536 C SER A 37 14.719 16.102 3.626 1.00 0.00 C ATOM 537 O SER A 37 14.474 16.815 4.598 1.00 0.00 O ATOM 538 CB SER A 37 16.162 14.064 3.483 1.00 0.00 C ATOM 539 OG SER A 37 16.486 14.165 2.108 1.00 0.00 O ATOM 0 H SER A 37 14.182 13.732 1.925 1.00 0.00 H new ATOM 0 HA SER A 37 14.462 14.318 4.774 1.00 0.00 H new ATOM 0 HB2 SER A 37 16.882 14.633 4.072 1.00 0.00 H new ATOM 0 HB3 SER A 37 16.239 13.025 3.802 1.00 0.00 H new ATOM 0 HG SER A 37 17.395 13.829 1.960 1.00 0.00 H new ATOM 545 N GLY A 38 14.970 16.592 2.415 1.00 0.00 N ATOM 546 CA GLY A 38 14.968 18.023 2.179 1.00 0.00 C ATOM 547 C GLY A 38 13.818 18.463 1.295 1.00 0.00 C ATOM 548 O GLY A 38 13.391 17.743 0.392 1.00 0.00 O ATOM 0 H GLY A 38 15.175 16.023 1.594 1.00 0.00 H new ATOM 0 HA2 GLY A 38 14.909 18.546 3.134 1.00 0.00 H new ATOM 0 HA3 GLY A 38 15.911 18.313 1.715 1.00 0.00 H new ATOM 552 N PRO A 39 13.296 19.671 1.553 1.00 0.00 N ATOM 553 CA PRO A 39 12.180 20.232 0.785 1.00 0.00 C ATOM 554 C PRO A 39 12.584 20.603 -0.638 1.00 0.00 C ATOM 555 O PRO A 39 11.751 21.024 -1.440 1.00 0.00 O ATOM 556 CB PRO A 39 11.800 21.486 1.577 1.00 0.00 C ATOM 557 CG PRO A 39 13.046 21.871 2.298 1.00 0.00 C ATOM 558 CD PRO A 39 13.755 20.583 2.614 1.00 0.00 C ATOM 0 HA PRO A 39 11.364 19.519 0.672 1.00 0.00 H new ATOM 0 HB2 PRO A 39 11.462 22.284 0.916 1.00 0.00 H new ATOM 0 HB3 PRO A 39 10.986 21.283 2.273 1.00 0.00 H new ATOM 0 HG2 PRO A 39 13.669 22.519 1.682 1.00 0.00 H new ATOM 0 HG3 PRO A 39 12.815 22.423 3.209 1.00 0.00 H new ATOM 0 HD2 PRO A 39 14.838 20.706 2.597 1.00 0.00 H new ATOM 0 HD3 PRO A 39 13.492 20.212 3.604 1.00 0.00 H new ATOM 566 N SER A 40 13.867 20.442 -0.945 1.00 0.00 N ATOM 567 CA SER A 40 14.382 20.762 -2.271 1.00 0.00 C ATOM 568 C SER A 40 13.929 19.726 -3.295 1.00 0.00 C ATOM 569 O SER A 40 14.529 18.659 -3.422 1.00 0.00 O ATOM 570 CB SER A 40 15.910 20.835 -2.244 1.00 0.00 C ATOM 571 OG SER A 40 16.355 21.929 -1.462 1.00 0.00 O ATOM 0 H SER A 40 14.569 20.092 -0.293 1.00 0.00 H new ATOM 0 HA SER A 40 13.984 21.734 -2.563 1.00 0.00 H new ATOM 0 HB2 SER A 40 16.314 19.907 -1.840 1.00 0.00 H new ATOM 0 HB3 SER A 40 16.290 20.932 -3.261 1.00 0.00 H new ATOM 0 HG SER A 40 17.335 21.952 -1.460 1.00 0.00 H new ATOM 577 N SER A 41 12.865 20.049 -4.023 1.00 0.00 N ATOM 578 CA SER A 41 12.328 19.146 -5.034 1.00 0.00 C ATOM 579 C SER A 41 12.562 19.699 -6.437 1.00 0.00 C ATOM 580 O SER A 41 12.638 20.911 -6.634 1.00 0.00 O ATOM 581 CB SER A 41 10.832 18.922 -4.805 1.00 0.00 C ATOM 582 OG SER A 41 10.426 17.653 -5.288 1.00 0.00 O ATOM 0 H SER A 41 12.358 20.929 -3.932 1.00 0.00 H new ATOM 0 HA SER A 41 12.849 18.192 -4.947 1.00 0.00 H new ATOM 0 HB2 SER A 41 10.609 18.998 -3.741 1.00 0.00 H new ATOM 0 HB3 SER A 41 10.263 19.705 -5.307 1.00 0.00 H new ATOM 0 HG SER A 41 9.467 17.534 -5.128 1.00 0.00 H new ATOM 588 N GLY A 42 12.674 18.800 -7.410 1.00 0.00 N ATOM 589 CA GLY A 42 12.898 19.215 -8.782 1.00 0.00 C ATOM 590 C GLY A 42 11.789 20.105 -9.307 1.00 0.00 C ATOM 591 O GLY A 42 10.661 19.637 -9.446 1.00 0.00 O ATOM 0 H GLY A 42 12.614 17.791 -7.272 1.00 0.00 H new ATOM 0 HA2 GLY A 42 13.848 19.746 -8.847 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.982 18.332 -9.416 1.00 0.00 H new TER 595 GLY A 42 HETATM 596 ZN ZN A 201 4.486 -0.544 -0.746 1.00 0.00 ZN