USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 311 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+ 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= 0.00381 USER MOD Single : A 8 THR OG1 : 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 14 LYS NZ :NH3+ 165:sc= 0.167 (180deg=0.102) USER MOD Single : A 20 LYS NZ :NH3+ 168:sc= 1.22 (180deg=0.962) USER MOD Single : A 24 CYS SG : rot 160:sc= -0.126 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -0.104 X(o=-0.1,f=-0.0034) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -21:sc= 1.09 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 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc=-0.00884 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.439 -5.047 11.042 1.00 0.00 N ATOM 2 CA GLY A 1 13.573 -6.211 11.072 1.00 0.00 C ATOM 3 C GLY A 1 12.288 -5.957 11.835 1.00 0.00 C ATOM 4 O GLY A 1 11.346 -5.372 11.300 1.00 0.00 O ATOM 0 H1 GLY A 1 15.304 -5.271 10.509 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.943 -4.257 10.581 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.692 -4.777 12.014 1.00 0.00 H new ATOM 0 HA2 GLY A 1 13.333 -6.508 10.051 1.00 0.00 H new ATOM 0 HA3 GLY A 1 14.105 -7.045 11.530 1.00 0.00 H new ATOM 8 N SER A 2 12.248 -6.399 13.088 1.00 0.00 N ATOM 9 CA SER A 2 11.066 -6.222 13.924 1.00 0.00 C ATOM 10 C SER A 2 9.791 -6.387 13.104 1.00 0.00 C ATOM 11 O SER A 2 8.832 -5.632 13.266 1.00 0.00 O ATOM 12 CB SER A 2 11.086 -4.842 14.585 1.00 0.00 C ATOM 13 OG SER A 2 10.972 -3.812 13.618 1.00 0.00 O ATOM 0 H SER A 2 13.020 -6.882 13.547 1.00 0.00 H new ATOM 0 HA SER A 2 11.080 -6.989 14.699 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.267 -4.766 15.300 1.00 0.00 H new ATOM 0 HB3 SER A 2 12.012 -4.717 15.146 1.00 0.00 H new ATOM 0 HG SER A 2 10.986 -2.940 14.065 1.00 0.00 H new ATOM 19 N SER A 3 9.786 -7.381 12.221 1.00 0.00 N ATOM 20 CA SER A 3 8.631 -7.645 11.372 1.00 0.00 C ATOM 21 C SER A 3 7.963 -8.962 11.757 1.00 0.00 C ATOM 22 O SER A 3 8.635 -9.947 12.057 1.00 0.00 O ATOM 23 CB SER A 3 9.050 -7.684 9.901 1.00 0.00 C ATOM 24 OG SER A 3 7.921 -7.617 9.047 1.00 0.00 O ATOM 0 H SER A 3 10.570 -8.017 12.075 1.00 0.00 H new ATOM 0 HA SER A 3 7.913 -6.837 11.517 1.00 0.00 H new ATOM 0 HB2 SER A 3 9.721 -6.851 9.688 1.00 0.00 H new ATOM 0 HB3 SER A 3 9.606 -8.600 9.702 1.00 0.00 H new ATOM 0 HG SER A 3 8.216 -7.642 8.113 1.00 0.00 H new ATOM 30 N GLY A 4 6.633 -8.969 11.746 1.00 0.00 N ATOM 31 CA GLY A 4 5.895 -10.169 12.096 1.00 0.00 C ATOM 32 C GLY A 4 4.402 -9.925 12.186 1.00 0.00 C ATOM 33 O GLY A 4 3.929 -8.820 11.919 1.00 0.00 O ATOM 0 H GLY A 4 6.054 -8.166 11.501 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.090 -10.942 11.352 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.256 -10.548 13.052 1.00 0.00 H new ATOM 37 N SER A 5 3.656 -10.959 12.561 1.00 0.00 N ATOM 38 CA SER A 5 2.207 -10.854 12.680 1.00 0.00 C ATOM 39 C SER A 5 1.608 -10.182 11.448 1.00 0.00 C ATOM 40 O SER A 5 0.709 -9.348 11.557 1.00 0.00 O ATOM 41 CB SER A 5 1.833 -10.066 13.937 1.00 0.00 C ATOM 42 OG SER A 5 1.858 -10.897 15.085 1.00 0.00 O ATOM 0 H SER A 5 4.032 -11.880 12.788 1.00 0.00 H new ATOM 0 HA SER A 5 1.800 -11.862 12.757 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.527 -9.236 14.070 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.839 -9.635 13.818 1.00 0.00 H new ATOM 0 HG SER A 5 1.617 -10.370 15.875 1.00 0.00 H new ATOM 48 N SER A 6 2.114 -10.551 10.275 1.00 0.00 N ATOM 49 CA SER A 6 1.633 -9.982 9.022 1.00 0.00 C ATOM 50 C SER A 6 0.909 -11.036 8.189 1.00 0.00 C ATOM 51 O SER A 6 0.848 -12.206 8.564 1.00 0.00 O ATOM 52 CB SER A 6 2.798 -9.396 8.223 1.00 0.00 C ATOM 53 OG SER A 6 2.337 -8.481 7.244 1.00 0.00 O ATOM 0 H SER A 6 2.857 -11.242 10.167 1.00 0.00 H new ATOM 0 HA SER A 6 0.928 -9.185 9.260 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.489 -8.892 8.899 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.353 -10.200 7.740 1.00 0.00 H new ATOM 0 HG SER A 6 3.101 -8.120 6.748 1.00 0.00 H new ATOM 59 N GLY A 7 0.361 -10.611 7.055 1.00 0.00 N ATOM 60 CA GLY A 7 -0.352 -11.529 6.186 1.00 0.00 C ATOM 61 C GLY A 7 -1.760 -11.060 5.877 1.00 0.00 C ATOM 62 O GLY A 7 -2.732 -11.593 6.414 1.00 0.00 O ATOM 0 H GLY A 7 0.398 -9.647 6.722 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.201 -11.646 5.254 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.395 -12.511 6.657 1.00 0.00 H new ATOM 66 N THR A 8 -1.872 -10.059 5.010 1.00 0.00 N ATOM 67 CA THR A 8 -3.171 -9.516 4.633 1.00 0.00 C ATOM 68 C THR A 8 -3.620 -10.054 3.279 1.00 0.00 C ATOM 69 O THR A 8 -2.797 -10.333 2.408 1.00 0.00 O ATOM 70 CB THR A 8 -3.143 -7.977 4.578 1.00 0.00 C ATOM 71 OG1 THR A 8 -2.134 -7.538 3.661 1.00 0.00 O ATOM 72 CG2 THR A 8 -2.872 -7.391 5.956 1.00 0.00 C ATOM 0 H THR A 8 -1.078 -9.608 4.555 1.00 0.00 H new ATOM 0 HA THR A 8 -3.879 -9.831 5.399 1.00 0.00 H new ATOM 0 HB THR A 8 -4.119 -7.630 4.238 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.124 -6.559 3.630 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.857 -6.303 5.892 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.657 -7.703 6.645 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.908 -7.747 6.319 1.00 0.00 H new ATOM 80 N GLY A 9 -4.931 -10.195 3.108 1.00 0.00 N ATOM 81 CA GLY A 9 -5.466 -10.699 1.857 1.00 0.00 C ATOM 82 C GLY A 9 -5.173 -9.778 0.689 1.00 0.00 C ATOM 83 O GLY A 9 -4.259 -8.957 0.753 1.00 0.00 O ATOM 0 H GLY A 9 -5.632 -9.969 3.814 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.043 -11.683 1.655 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.544 -10.829 1.952 1.00 0.00 H new ATOM 87 N GLU A 10 -5.950 -9.916 -0.381 1.00 0.00 N ATOM 88 CA GLU A 10 -5.766 -9.090 -1.569 1.00 0.00 C ATOM 89 C GLU A 10 -6.425 -7.725 -1.389 1.00 0.00 C ATOM 90 O GLU A 10 -7.649 -7.602 -1.437 1.00 0.00 O ATOM 91 CB GLU A 10 -6.347 -9.791 -2.799 1.00 0.00 C ATOM 92 CG GLU A 10 -5.970 -9.127 -4.112 1.00 0.00 C ATOM 93 CD GLU A 10 -4.684 -9.678 -4.696 1.00 0.00 C ATOM 94 OE1 GLU A 10 -3.829 -10.143 -3.914 1.00 0.00 O ATOM 95 OE2 GLU A 10 -4.532 -9.644 -5.935 1.00 0.00 O ATOM 0 H GLU A 10 -6.712 -10.591 -0.450 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.696 -8.942 -1.716 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.004 -10.826 -2.813 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.433 -9.816 -2.713 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.779 -9.264 -4.830 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.863 -8.054 -3.954 1.00 0.00 H new ATOM 102 N LYS A 11 -5.603 -6.702 -1.182 1.00 0.00 N ATOM 103 CA LYS A 11 -6.102 -5.344 -0.996 1.00 0.00 C ATOM 104 C LYS A 11 -6.544 -4.740 -2.325 1.00 0.00 C ATOM 105 O LYS A 11 -5.950 -4.987 -3.375 1.00 0.00 O ATOM 106 CB LYS A 11 -5.025 -4.465 -0.358 1.00 0.00 C ATOM 107 CG LYS A 11 -4.471 -5.028 0.940 1.00 0.00 C ATOM 108 CD LYS A 11 -5.508 -4.991 2.051 1.00 0.00 C ATOM 109 CE LYS A 11 -5.505 -3.652 2.772 1.00 0.00 C ATOM 110 NZ LYS A 11 -4.439 -3.584 3.810 1.00 0.00 N ATOM 0 H LYS A 11 -4.587 -6.787 -1.139 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.965 -5.389 -0.332 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.207 -4.335 -1.067 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.441 -3.476 -0.167 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.143 -6.055 0.781 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.593 -4.456 1.241 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.497 -5.178 1.633 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.307 -5.790 2.765 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.359 -2.850 2.048 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.477 -3.488 3.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.470 -2.656 4.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.592 -4.333 4.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.510 -3.715 3.362 1.00 0.00 H new ATOM 124 N PRO A 12 -7.611 -3.928 -2.282 1.00 0.00 N ATOM 125 CA PRO A 12 -8.155 -3.271 -3.474 1.00 0.00 C ATOM 126 C PRO A 12 -7.228 -2.185 -4.011 1.00 0.00 C ATOM 127 O PRO A 12 -7.263 -1.856 -5.196 1.00 0.00 O ATOM 128 CB PRO A 12 -9.465 -2.657 -2.974 1.00 0.00 C ATOM 129 CG PRO A 12 -9.258 -2.462 -1.512 1.00 0.00 C ATOM 130 CD PRO A 12 -8.369 -3.590 -1.065 1.00 0.00 C ATOM 0 HA PRO A 12 -8.284 -3.969 -4.301 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.675 -1.711 -3.474 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.311 -3.316 -3.170 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.795 -1.496 -1.309 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.208 -2.479 -0.978 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.710 -3.285 -0.253 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.948 -4.439 -0.703 1.00 0.00 H new ATOM 138 N TYR A 13 -6.400 -1.633 -3.131 1.00 0.00 N ATOM 139 CA TYR A 13 -5.465 -0.583 -3.516 1.00 0.00 C ATOM 140 C TYR A 13 -4.086 -0.834 -2.914 1.00 0.00 C ATOM 141 O TYR A 13 -3.926 -0.875 -1.694 1.00 0.00 O ATOM 142 CB TYR A 13 -5.988 0.784 -3.070 1.00 0.00 C ATOM 143 CG TYR A 13 -7.310 1.161 -3.699 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.358 1.828 -4.916 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.512 0.848 -3.075 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.564 2.175 -5.494 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.723 1.190 -3.646 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.744 1.854 -4.855 1.00 0.00 C ATOM 149 OH TYR A 13 -10.947 2.196 -5.428 1.00 0.00 O ATOM 0 H TYR A 13 -6.357 -1.895 -2.146 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.374 -0.593 -4.602 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.098 0.786 -1.986 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.248 1.545 -3.317 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.436 2.080 -5.420 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.499 0.329 -2.128 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.583 2.695 -6.441 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.648 0.939 -3.148 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.681 1.897 -4.851 1.00 0.00 H new ATOM 159 N LYS A 14 -3.091 -1.000 -3.779 1.00 0.00 N ATOM 160 CA LYS A 14 -1.724 -1.245 -3.336 1.00 0.00 C ATOM 161 C LYS A 14 -0.761 -0.241 -3.962 1.00 0.00 C ATOM 162 O LYS A 14 -0.986 0.242 -5.072 1.00 0.00 O ATOM 163 CB LYS A 14 -1.297 -2.669 -3.696 1.00 0.00 C ATOM 164 CG LYS A 14 0.023 -3.085 -3.069 1.00 0.00 C ATOM 165 CD LYS A 14 -0.184 -3.729 -1.709 1.00 0.00 C ATOM 166 CE LYS A 14 0.987 -4.623 -1.331 1.00 0.00 C ATOM 167 NZ LYS A 14 0.606 -5.633 -0.305 1.00 0.00 N ATOM 0 H LYS A 14 -3.206 -0.969 -4.792 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.693 -1.126 -2.253 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.075 -3.364 -3.379 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.217 -2.752 -4.780 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.536 -3.784 -3.729 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.668 -2.213 -2.965 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.310 -2.953 -0.953 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.103 -4.316 -1.719 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.358 -5.132 -2.221 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.804 -4.010 -0.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.336 -6.373 -0.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.522 -5.171 0.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.306 -6.062 -0.562 1.00 0.00 H new ATOM 181 N CYS A 15 0.313 0.069 -3.243 1.00 0.00 N ATOM 182 CA CYS A 15 1.311 1.015 -3.728 1.00 0.00 C ATOM 183 C CYS A 15 2.189 0.377 -4.801 1.00 0.00 C ATOM 184 O CYS A 15 2.411 -0.834 -4.795 1.00 0.00 O ATOM 185 CB CYS A 15 2.180 1.510 -2.570 1.00 0.00 C ATOM 186 SG CYS A 15 3.445 2.727 -3.057 1.00 0.00 S ATOM 0 H CYS A 15 0.514 -0.321 -2.322 1.00 0.00 H new ATOM 0 HA CYS A 15 0.787 1.863 -4.169 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.536 1.955 -1.811 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.673 0.655 -2.108 1.00 0.00 H new ATOM 191 N GLU A 16 2.686 1.200 -5.719 1.00 0.00 N ATOM 192 CA GLU A 16 3.539 0.716 -6.797 1.00 0.00 C ATOM 193 C GLU A 16 5.006 1.025 -6.511 1.00 0.00 C ATOM 194 O GLU A 16 5.902 0.345 -7.010 1.00 0.00 O ATOM 195 CB GLU A 16 3.124 1.347 -8.128 1.00 0.00 C ATOM 196 CG GLU A 16 3.415 0.469 -9.334 1.00 0.00 C ATOM 197 CD GLU A 16 2.591 0.855 -10.548 1.00 0.00 C ATOM 198 OE1 GLU A 16 2.473 2.067 -10.823 1.00 0.00 O ATOM 199 OE2 GLU A 16 2.066 -0.055 -11.222 1.00 0.00 O ATOM 0 H GLU A 16 2.512 2.205 -5.737 1.00 0.00 H new ATOM 0 HA GLU A 16 3.419 -0.365 -6.862 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.057 1.568 -8.099 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.643 2.298 -8.247 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.474 0.537 -9.582 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.214 -0.571 -9.079 1.00 0.00 H new ATOM 206 N GLU A 17 5.241 2.055 -5.705 1.00 0.00 N ATOM 207 CA GLU A 17 6.599 2.455 -5.354 1.00 0.00 C ATOM 208 C GLU A 17 7.257 1.413 -4.453 1.00 0.00 C ATOM 209 O GLU A 17 8.417 1.049 -4.650 1.00 0.00 O ATOM 210 CB GLU A 17 6.589 3.816 -4.655 1.00 0.00 C ATOM 211 CG GLU A 17 6.227 4.970 -5.575 1.00 0.00 C ATOM 212 CD GLU A 17 7.253 5.187 -6.670 1.00 0.00 C ATOM 213 OE1 GLU A 17 8.416 5.499 -6.341 1.00 0.00 O ATOM 214 OE2 GLU A 17 6.892 5.046 -7.858 1.00 0.00 O ATOM 0 H GLU A 17 4.510 2.627 -5.283 1.00 0.00 H new ATOM 0 HA GLU A 17 7.177 2.532 -6.275 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.879 3.785 -3.828 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.573 4.001 -4.224 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.254 4.778 -6.027 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.131 5.882 -4.987 1.00 0.00 H new ATOM 221 N CYS A 18 6.508 0.938 -3.464 1.00 0.00 N ATOM 222 CA CYS A 18 7.017 -0.061 -2.531 1.00 0.00 C ATOM 223 C CYS A 18 6.033 -1.218 -2.383 1.00 0.00 C ATOM 224 O CYS A 18 6.431 -2.379 -2.304 1.00 0.00 O ATOM 225 CB CYS A 18 7.283 0.575 -1.165 1.00 0.00 C ATOM 226 SG CYS A 18 5.791 1.224 -0.345 1.00 0.00 S ATOM 0 H CYS A 18 5.546 1.228 -3.288 1.00 0.00 H new ATOM 0 HA CYS A 18 7.953 -0.452 -2.931 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.749 -0.166 -0.515 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.000 1.387 -1.287 1.00 0.00 H new ATOM 231 N GLY A 19 4.745 -0.891 -2.346 1.00 0.00 N ATOM 232 CA GLY A 19 3.724 -1.913 -2.207 1.00 0.00 C ATOM 233 C GLY A 19 3.356 -2.172 -0.760 1.00 0.00 C ATOM 234 O GLY A 19 3.797 -3.156 -0.165 1.00 0.00 O ATOM 0 H GLY A 19 4.390 0.063 -2.410 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.833 -1.609 -2.756 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.077 -2.839 -2.660 1.00 0.00 H new ATOM 238 N LYS A 20 2.545 -1.287 -0.189 1.00 0.00 N ATOM 239 CA LYS A 20 2.117 -1.424 1.198 1.00 0.00 C ATOM 240 C LYS A 20 0.783 -2.158 1.286 1.00 0.00 C ATOM 241 O LYS A 20 0.723 -3.305 1.726 1.00 0.00 O ATOM 242 CB LYS A 20 1.998 -0.046 1.854 1.00 0.00 C ATOM 243 CG LYS A 20 2.298 -0.054 3.343 1.00 0.00 C ATOM 244 CD LYS A 20 1.043 -0.300 4.164 1.00 0.00 C ATOM 245 CE LYS A 20 0.836 -1.782 4.435 1.00 0.00 C ATOM 246 NZ LYS A 20 -0.608 -2.128 4.552 1.00 0.00 N ATOM 0 H LYS A 20 2.171 -0.467 -0.666 1.00 0.00 H new ATOM 0 HA LYS A 20 2.868 -2.009 1.728 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.681 0.644 1.358 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.989 0.336 1.697 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.035 -0.827 3.562 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.741 0.899 3.631 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.114 0.237 5.110 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.177 0.099 3.635 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.285 -2.364 3.631 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.351 -2.059 5.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.720 -3.162 4.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.983 -1.756 5.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.131 -1.708 3.757 1.00 0.00 H new ATOM 260 N GLY A 21 -0.285 -1.489 0.862 1.00 0.00 N ATOM 261 CA GLY A 21 -1.603 -2.094 0.901 1.00 0.00 C ATOM 262 C GLY A 21 -2.610 -1.244 1.650 1.00 0.00 C ATOM 263 O GLY A 21 -2.384 -0.871 2.801 1.00 0.00 O ATOM 0 H GLY A 21 -0.261 -0.539 0.492 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.955 -2.256 -0.118 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.536 -3.074 1.374 1.00 0.00 H new ATOM 267 N PHE A 22 -3.724 -0.935 0.995 1.00 0.00 N ATOM 268 CA PHE A 22 -4.769 -0.121 1.605 1.00 0.00 C ATOM 269 C PHE A 22 -6.152 -0.591 1.166 1.00 0.00 C ATOM 270 O PHE A 22 -6.288 -1.319 0.182 1.00 0.00 O ATOM 271 CB PHE A 22 -4.578 1.352 1.237 1.00 0.00 C ATOM 272 CG PHE A 22 -3.193 1.864 1.511 1.00 0.00 C ATOM 273 CD1 PHE A 22 -2.188 1.721 0.568 1.00 0.00 C ATOM 274 CD2 PHE A 22 -2.896 2.487 2.712 1.00 0.00 C ATOM 275 CE1 PHE A 22 -0.912 2.191 0.817 1.00 0.00 C ATOM 276 CE2 PHE A 22 -1.622 2.960 2.966 1.00 0.00 C ATOM 277 CZ PHE A 22 -0.629 2.811 2.018 1.00 0.00 C ATOM 0 H PHE A 22 -3.926 -1.236 0.042 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.694 -0.231 2.687 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.803 1.486 0.179 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.296 1.953 1.795 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.404 1.237 -0.373 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.668 2.605 3.458 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.138 2.073 0.073 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.403 3.446 3.905 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.367 3.179 2.216 1.00 0.00 H new ATOM 287 N ILE A 23 -7.175 -0.171 1.902 1.00 0.00 N ATOM 288 CA ILE A 23 -8.548 -0.549 1.588 1.00 0.00 C ATOM 289 C ILE A 23 -9.252 0.547 0.796 1.00 0.00 C ATOM 290 O ILE A 23 -9.880 0.280 -0.229 1.00 0.00 O ATOM 291 CB ILE A 23 -9.356 -0.844 2.866 1.00 0.00 C ATOM 292 CG1 ILE A 23 -8.650 -1.909 3.708 1.00 0.00 C ATOM 293 CG2 ILE A 23 -10.766 -1.291 2.509 1.00 0.00 C ATOM 294 CD1 ILE A 23 -8.905 -1.771 5.192 1.00 0.00 C ATOM 0 H ILE A 23 -7.080 0.431 2.720 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.496 -1.454 0.983 1.00 0.00 H new ATOM 0 HB ILE A 23 -9.424 0.071 3.455 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -8.978 -2.896 3.381 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -7.577 -1.853 3.525 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.325 -1.496 3.422 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -11.266 -0.503 1.947 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -10.718 -2.195 1.902 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.374 -2.558 5.727 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.551 -0.798 5.533 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.974 -1.857 5.387 1.00 0.00 H new ATOM 306 N CYS A 24 -9.142 1.781 1.277 1.00 0.00 N ATOM 307 CA CYS A 24 -9.768 2.919 0.613 1.00 0.00 C ATOM 308 C CYS A 24 -8.920 3.397 -0.561 1.00 0.00 C ATOM 309 O CYS A 24 -7.783 2.960 -0.737 1.00 0.00 O ATOM 310 CB CYS A 24 -9.977 4.063 1.606 1.00 0.00 C ATOM 311 SG CYS A 24 -11.063 3.649 2.991 1.00 0.00 S ATOM 0 H CYS A 24 -8.625 2.019 2.124 1.00 0.00 H new ATOM 0 HA CYS A 24 -10.737 2.598 0.231 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.008 4.371 1.998 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -10.393 4.919 1.075 1.00 0.00 H new ATOM 0 HG CYS A 24 -10.854 4.479 3.970 1.00 0.00 H new ATOM 317 N ARG A 25 -9.482 4.295 -1.363 1.00 0.00 N ATOM 318 CA ARG A 25 -8.779 4.830 -2.523 1.00 0.00 C ATOM 319 C ARG A 25 -7.884 5.999 -2.124 1.00 0.00 C ATOM 320 O ARG A 25 -6.738 6.095 -2.564 1.00 0.00 O ATOM 321 CB ARG A 25 -9.779 5.280 -3.590 1.00 0.00 C ATOM 322 CG ARG A 25 -9.130 5.958 -4.785 1.00 0.00 C ATOM 323 CD ARG A 25 -9.965 5.786 -6.044 1.00 0.00 C ATOM 324 NE ARG A 25 -11.067 6.742 -6.106 1.00 0.00 N ATOM 325 CZ ARG A 25 -10.898 8.045 -6.307 1.00 0.00 C ATOM 326 NH1 ARG A 25 -9.680 8.542 -6.466 1.00 0.00 N ATOM 327 NH2 ARG A 25 -11.951 8.852 -6.351 1.00 0.00 N ATOM 0 H ARG A 25 -10.422 4.668 -1.231 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.152 4.038 -2.934 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.342 4.414 -3.936 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.495 5.966 -3.138 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.000 7.020 -4.576 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.136 5.540 -4.946 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.329 5.909 -6.920 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.363 4.772 -6.079 1.00 0.00 H new ATOM 0 HE ARG A 25 -12.018 6.391 -5.989 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.869 7.924 -6.434 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.553 9.542 -6.620 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.890 8.472 -6.231 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.821 9.852 -6.505 1.00 0.00 H new ATOM 341 N ARG A 26 -8.414 6.886 -1.288 1.00 0.00 N ATOM 342 CA ARG A 26 -7.664 8.049 -0.831 1.00 0.00 C ATOM 343 C ARG A 26 -6.401 7.624 -0.088 1.00 0.00 C ATOM 344 O ARG A 26 -5.293 8.022 -0.448 1.00 0.00 O ATOM 345 CB ARG A 26 -8.534 8.920 0.077 1.00 0.00 C ATOM 346 CG ARG A 26 -9.121 8.168 1.261 1.00 0.00 C ATOM 347 CD ARG A 26 -10.316 8.901 1.850 1.00 0.00 C ATOM 348 NE ARG A 26 -11.027 8.087 2.832 1.00 0.00 N ATOM 349 CZ ARG A 26 -11.957 7.194 2.512 1.00 0.00 C ATOM 350 NH1 ARG A 26 -12.286 7.000 1.242 1.00 0.00 N ATOM 351 NH2 ARG A 26 -12.560 6.492 3.463 1.00 0.00 N ATOM 0 H ARG A 26 -9.361 6.821 -0.913 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.372 8.628 -1.707 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -7.938 9.754 0.447 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -9.347 9.345 -0.512 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -9.425 7.170 0.945 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.357 8.041 2.028 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -9.979 9.825 2.320 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -11.000 9.182 1.049 1.00 0.00 H new ATOM 0 HE ARG A 26 -10.797 8.211 3.818 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -11.825 7.537 0.508 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -13.000 6.314 0.999 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -12.310 6.638 4.441 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -13.274 5.807 3.216 1.00 0.00 H new ATOM 365 N ASP A 27 -6.576 6.814 0.950 1.00 0.00 N ATOM 366 CA ASP A 27 -5.451 6.335 1.744 1.00 0.00 C ATOM 367 C ASP A 27 -4.232 6.082 0.862 1.00 0.00 C ATOM 368 O ASP A 27 -3.110 6.450 1.214 1.00 0.00 O ATOM 369 CB ASP A 27 -5.832 5.054 2.487 1.00 0.00 C ATOM 370 CG ASP A 27 -6.556 5.333 3.789 1.00 0.00 C ATOM 371 OD1 ASP A 27 -7.428 6.228 3.804 1.00 0.00 O ATOM 372 OD2 ASP A 27 -6.252 4.657 4.794 1.00 0.00 O ATOM 0 H ASP A 27 -7.486 6.475 1.261 1.00 0.00 H new ATOM 0 HA ASP A 27 -5.198 7.106 2.471 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.466 4.441 1.846 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.932 4.475 2.692 1.00 0.00 H new ATOM 377 N LEU A 28 -4.459 5.452 -0.285 1.00 0.00 N ATOM 378 CA LEU A 28 -3.379 5.148 -1.218 1.00 0.00 C ATOM 379 C LEU A 28 -2.633 6.417 -1.619 1.00 0.00 C ATOM 380 O LEU A 28 -1.434 6.548 -1.373 1.00 0.00 O ATOM 381 CB LEU A 28 -3.934 4.455 -2.463 1.00 0.00 C ATOM 382 CG LEU A 28 -2.982 4.353 -3.655 1.00 0.00 C ATOM 383 CD1 LEU A 28 -1.712 3.615 -3.263 1.00 0.00 C ATOM 384 CD2 LEU A 28 -3.665 3.659 -4.825 1.00 0.00 C ATOM 0 H LEU A 28 -5.381 5.142 -0.592 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.678 4.479 -0.719 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.246 3.448 -2.185 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.829 4.989 -2.783 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.710 5.362 -3.965 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.047 3.552 -4.124 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.213 4.153 -2.457 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.965 2.610 -2.926 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.973 3.595 -5.665 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.967 2.655 -4.527 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.545 4.229 -5.123 1.00 0.00 H new ATOM 396 N TYR A 29 -3.351 7.350 -2.234 1.00 0.00 N ATOM 397 CA TYR A 29 -2.758 8.608 -2.669 1.00 0.00 C ATOM 398 C TYR A 29 -1.994 9.274 -1.528 1.00 0.00 C ATOM 399 O TYR A 29 -0.917 9.835 -1.729 1.00 0.00 O ATOM 400 CB TYR A 29 -3.841 9.554 -3.192 1.00 0.00 C ATOM 401 CG TYR A 29 -4.276 9.251 -4.608 1.00 0.00 C ATOM 402 CD1 TYR A 29 -5.304 8.350 -4.862 1.00 0.00 C ATOM 403 CD2 TYR A 29 -3.660 9.864 -5.692 1.00 0.00 C ATOM 404 CE1 TYR A 29 -5.705 8.070 -6.154 1.00 0.00 C ATOM 405 CE2 TYR A 29 -4.056 9.591 -6.987 1.00 0.00 C ATOM 406 CZ TYR A 29 -5.078 8.693 -7.213 1.00 0.00 C ATOM 407 OH TYR A 29 -5.474 8.417 -8.501 1.00 0.00 O ATOM 0 H TYR A 29 -4.345 7.258 -2.442 1.00 0.00 H new ATOM 0 HA TYR A 29 -2.056 8.389 -3.474 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.709 9.499 -2.534 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.471 10.578 -3.146 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -5.797 7.861 -4.035 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -2.858 10.566 -5.519 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -6.505 7.367 -6.334 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.568 10.078 -7.818 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.932 8.939 -9.129 1.00 0.00 H new ATOM 417 N THR A 30 -2.561 9.206 -0.327 1.00 0.00 N ATOM 418 CA THR A 30 -1.936 9.801 0.847 1.00 0.00 C ATOM 419 C THR A 30 -0.587 9.153 1.141 1.00 0.00 C ATOM 420 O THR A 30 0.328 9.803 1.646 1.00 0.00 O ATOM 421 CB THR A 30 -2.836 9.671 2.090 1.00 0.00 C ATOM 422 OG1 THR A 30 -4.108 10.279 1.839 1.00 0.00 O ATOM 423 CG2 THR A 30 -2.186 10.323 3.301 1.00 0.00 C ATOM 0 H THR A 30 -3.452 8.745 -0.143 1.00 0.00 H new ATOM 0 HA THR A 30 -1.788 10.857 0.624 1.00 0.00 H new ATOM 0 HB THR A 30 -2.976 8.611 2.301 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.675 10.191 2.633 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.841 10.218 4.166 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.232 9.838 3.507 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.019 11.381 3.099 1.00 0.00 H new ATOM 431 N HIS A 31 -0.471 7.869 0.820 1.00 0.00 N ATOM 432 CA HIS A 31 0.767 7.133 1.048 1.00 0.00 C ATOM 433 C HIS A 31 1.900 7.699 0.197 1.00 0.00 C ATOM 434 O HIS A 31 3.066 7.664 0.594 1.00 0.00 O ATOM 435 CB HIS A 31 0.570 5.650 0.733 1.00 0.00 C ATOM 436 CG HIS A 31 1.826 4.841 0.843 1.00 0.00 C ATOM 437 ND1 HIS A 31 2.452 4.584 2.044 1.00 0.00 N ATOM 438 CD2 HIS A 31 2.571 4.230 -0.108 1.00 0.00 C ATOM 439 CE1 HIS A 31 3.530 3.851 1.827 1.00 0.00 C ATOM 440 NE2 HIS A 31 3.625 3.622 0.530 1.00 0.00 N ATOM 0 H HIS A 31 -1.219 7.316 0.401 1.00 0.00 H new ATOM 0 HA HIS A 31 1.036 7.241 2.099 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.177 5.239 1.412 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.172 5.552 -0.277 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.133 4.909 2.957 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.374 4.222 -1.170 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.217 3.499 2.582 1.00 0.00 H new ATOM 448 N HIS A 32 1.551 8.221 -0.974 1.00 0.00 N ATOM 449 CA HIS A 32 2.539 8.794 -1.881 1.00 0.00 C ATOM 450 C HIS A 32 3.436 9.788 -1.149 1.00 0.00 C ATOM 451 O HIS A 32 4.525 10.117 -1.618 1.00 0.00 O ATOM 452 CB HIS A 32 1.844 9.485 -3.055 1.00 0.00 C ATOM 453 CG HIS A 32 2.677 9.535 -4.299 1.00 0.00 C ATOM 454 ND1 HIS A 32 2.809 10.669 -5.071 1.00 0.00 N ATOM 455 CD2 HIS A 32 3.424 8.581 -4.903 1.00 0.00 C ATOM 456 CE1 HIS A 32 3.600 10.411 -6.097 1.00 0.00 C ATOM 457 NE2 HIS A 32 3.987 9.150 -6.018 1.00 0.00 N ATOM 0 H HIS A 32 0.591 8.259 -1.317 1.00 0.00 H new ATOM 0 HA HIS A 32 3.160 7.983 -2.262 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.912 8.964 -3.273 1.00 0.00 H new ATOM 0 HB3 HIS A 32 1.580 10.502 -2.763 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.553 7.562 -4.570 1.00 0.00 H new ATOM 0 HE1 HIS A 32 3.882 11.111 -6.869 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.604 8.677 -6.678 1.00 0.00 H new ATOM 465 N MET A 33 2.969 10.262 0.002 1.00 0.00 N ATOM 466 CA MET A 33 3.730 11.218 0.798 1.00 0.00 C ATOM 467 C MET A 33 5.126 10.683 1.102 1.00 0.00 C ATOM 468 O MET A 33 6.127 11.357 0.856 1.00 0.00 O ATOM 469 CB MET A 33 2.994 11.526 2.104 1.00 0.00 C ATOM 470 CG MET A 33 1.821 12.477 1.930 1.00 0.00 C ATOM 471 SD MET A 33 2.307 14.054 1.202 1.00 0.00 S ATOM 472 CE MET A 33 1.007 14.282 -0.009 1.00 0.00 C ATOM 0 H MET A 33 2.069 10.000 0.404 1.00 0.00 H new ATOM 0 HA MET A 33 3.830 12.137 0.220 1.00 0.00 H new ATOM 0 HB2 MET A 33 2.634 10.593 2.537 1.00 0.00 H new ATOM 0 HB3 MET A 33 3.698 11.957 2.816 1.00 0.00 H new ATOM 0 HG2 MET A 33 1.068 12.007 1.298 1.00 0.00 H new ATOM 0 HG3 MET A 33 1.357 12.657 2.900 1.00 0.00 H new ATOM 0 HE1 MET A 33 1.168 15.218 -0.544 1.00 0.00 H new ATOM 0 HE2 MET A 33 1.019 13.453 -0.717 1.00 0.00 H new ATOM 0 HE3 MET A 33 0.041 14.314 0.496 1.00 0.00 H new ATOM 482 N VAL A 34 5.186 9.468 1.637 1.00 0.00 N ATOM 483 CA VAL A 34 6.460 8.843 1.974 1.00 0.00 C ATOM 484 C VAL A 34 7.336 8.680 0.736 1.00 0.00 C ATOM 485 O VAL A 34 8.530 8.401 0.841 1.00 0.00 O ATOM 486 CB VAL A 34 6.253 7.464 2.628 1.00 0.00 C ATOM 487 CG1 VAL A 34 5.315 7.574 3.820 1.00 0.00 C ATOM 488 CG2 VAL A 34 5.720 6.466 1.610 1.00 0.00 C ATOM 0 H VAL A 34 4.367 8.897 1.847 1.00 0.00 H new ATOM 0 HA VAL A 34 6.958 9.502 2.684 1.00 0.00 H new ATOM 0 HB VAL A 34 7.217 7.103 2.987 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.181 6.590 4.269 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.742 8.254 4.557 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.350 7.957 3.489 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.580 5.497 2.089 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.766 6.819 1.219 1.00 0.00 H new ATOM 0 HG23 VAL A 34 6.432 6.366 0.791 1.00 0.00 H new ATOM 498 N HIS A 35 6.733 8.856 -0.436 1.00 0.00 N ATOM 499 CA HIS A 35 7.459 8.730 -1.695 1.00 0.00 C ATOM 500 C HIS A 35 7.602 10.086 -2.378 1.00 0.00 C ATOM 501 O HIS A 35 7.889 10.165 -3.573 1.00 0.00 O ATOM 502 CB HIS A 35 6.742 7.750 -2.625 1.00 0.00 C ATOM 503 CG HIS A 35 6.674 6.354 -2.086 1.00 0.00 C ATOM 504 ND1 HIS A 35 7.783 5.550 -1.937 1.00 0.00 N ATOM 505 CD2 HIS A 35 5.619 5.621 -1.659 1.00 0.00 C ATOM 506 CE1 HIS A 35 7.414 4.381 -1.443 1.00 0.00 C ATOM 507 NE2 HIS A 35 6.105 4.399 -1.265 1.00 0.00 N ATOM 0 H HIS A 35 5.745 9.086 -0.540 1.00 0.00 H new ATOM 0 HA HIS A 35 8.456 8.348 -1.475 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.729 8.110 -2.808 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.253 7.735 -3.587 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.740 5.816 -2.171 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.587 5.938 -1.633 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.071 3.552 -1.222 1.00 0.00 H new ATOM 515 N THR A 36 7.400 11.154 -1.611 1.00 0.00 N ATOM 516 CA THR A 36 7.505 12.507 -2.143 1.00 0.00 C ATOM 517 C THR A 36 8.598 13.295 -1.430 1.00 0.00 C ATOM 518 O THR A 36 9.193 14.207 -2.002 1.00 0.00 O ATOM 519 CB THR A 36 6.171 13.267 -2.011 1.00 0.00 C ATOM 520 OG1 THR A 36 5.805 13.377 -0.631 1.00 0.00 O ATOM 521 CG2 THR A 36 5.067 12.558 -2.780 1.00 0.00 C ATOM 0 H THR A 36 7.163 11.107 -0.620 1.00 0.00 H new ATOM 0 HA THR A 36 7.759 12.413 -3.199 1.00 0.00 H new ATOM 0 HB THR A 36 6.302 14.264 -2.432 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.270 12.687 -0.113 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.135 13.112 -2.672 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.336 12.502 -3.835 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.938 11.550 -2.385 1.00 0.00 H new ATOM 529 N GLY A 37 8.859 12.935 -0.176 1.00 0.00 N ATOM 530 CA GLY A 37 9.881 13.619 0.594 1.00 0.00 C ATOM 531 C GLY A 37 11.167 13.805 -0.186 1.00 0.00 C ATOM 532 O GLY A 37 11.397 14.863 -0.771 1.00 0.00 O ATOM 0 H GLY A 37 8.381 12.182 0.319 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.505 14.593 0.906 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.089 13.052 1.501 1.00 0.00 H new ATOM 536 N GLU A 38 12.008 12.775 -0.193 1.00 0.00 N ATOM 537 CA GLU A 38 13.279 12.833 -0.906 1.00 0.00 C ATOM 538 C GLU A 38 13.448 11.619 -1.816 1.00 0.00 C ATOM 539 O GLU A 38 12.741 10.621 -1.676 1.00 0.00 O ATOM 540 CB GLU A 38 14.442 12.906 0.086 1.00 0.00 C ATOM 541 CG GLU A 38 14.827 14.325 0.469 1.00 0.00 C ATOM 542 CD GLU A 38 16.214 14.410 1.076 1.00 0.00 C ATOM 543 OE1 GLU A 38 16.367 14.047 2.260 1.00 0.00 O ATOM 544 OE2 GLU A 38 17.147 14.839 0.364 1.00 0.00 O ATOM 0 H GLU A 38 11.832 11.892 0.286 1.00 0.00 H new ATOM 0 HA GLU A 38 13.280 13.731 -1.523 1.00 0.00 H new ATOM 0 HB2 GLU A 38 14.174 12.355 0.988 1.00 0.00 H new ATOM 0 HB3 GLU A 38 15.309 12.407 -0.347 1.00 0.00 H new ATOM 0 HG2 GLU A 38 14.782 14.961 -0.415 1.00 0.00 H new ATOM 0 HG3 GLU A 38 14.099 14.716 1.180 1.00 0.00 H new ATOM 551 N LYS A 39 14.389 11.714 -2.748 1.00 0.00 N ATOM 552 CA LYS A 39 14.653 10.625 -3.682 1.00 0.00 C ATOM 553 C LYS A 39 15.019 9.346 -2.937 1.00 0.00 C ATOM 554 O LYS A 39 15.583 9.375 -1.843 1.00 0.00 O ATOM 555 CB LYS A 39 15.783 11.010 -4.640 1.00 0.00 C ATOM 556 CG LYS A 39 15.315 11.816 -5.840 1.00 0.00 C ATOM 557 CD LYS A 39 16.436 12.023 -6.844 1.00 0.00 C ATOM 558 CE LYS A 39 15.896 12.189 -8.256 1.00 0.00 C ATOM 559 NZ LYS A 39 16.951 11.966 -9.283 1.00 0.00 N ATOM 0 H LYS A 39 14.982 12.534 -2.877 1.00 0.00 H new ATOM 0 HA LYS A 39 13.744 10.443 -4.255 1.00 0.00 H new ATOM 0 HB2 LYS A 39 16.530 11.587 -4.094 1.00 0.00 H new ATOM 0 HB3 LYS A 39 16.275 10.103 -4.992 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.483 11.302 -6.323 1.00 0.00 H new ATOM 0 HG3 LYS A 39 14.941 12.784 -5.506 1.00 0.00 H new ATOM 0 HD2 LYS A 39 17.014 12.905 -6.569 1.00 0.00 H new ATOM 0 HD3 LYS A 39 17.117 11.172 -6.811 1.00 0.00 H new ATOM 0 HE2 LYS A 39 15.078 11.487 -8.417 1.00 0.00 H new ATOM 0 HE3 LYS A 39 15.483 13.191 -8.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 16.543 12.088 -10.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 17.720 12.653 -9.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 17.328 11.001 -9.190 1.00 0.00 H new ATOM 573 N PRO A 40 14.691 8.194 -3.541 1.00 0.00 N ATOM 574 CA PRO A 40 14.978 6.882 -2.953 1.00 0.00 C ATOM 575 C PRO A 40 16.469 6.565 -2.941 1.00 0.00 C ATOM 576 O PRO A 40 16.880 5.481 -2.526 1.00 0.00 O ATOM 577 CB PRO A 40 14.232 5.911 -3.872 1.00 0.00 C ATOM 578 CG PRO A 40 14.138 6.622 -5.177 1.00 0.00 C ATOM 579 CD PRO A 40 14.017 8.083 -4.845 1.00 0.00 C ATOM 0 HA PRO A 40 14.668 6.827 -1.909 1.00 0.00 H new ATOM 0 HB2 PRO A 40 14.770 4.968 -3.973 1.00 0.00 H new ATOM 0 HB3 PRO A 40 13.244 5.673 -3.478 1.00 0.00 H new ATOM 0 HG2 PRO A 40 15.020 6.433 -5.789 1.00 0.00 H new ATOM 0 HG3 PRO A 40 13.275 6.279 -5.747 1.00 0.00 H new ATOM 0 HD2 PRO A 40 14.496 8.707 -5.599 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.975 8.397 -4.787 1.00 0.00 H new ATOM 587 N SER A 41 17.276 7.518 -3.397 1.00 0.00 N ATOM 588 CA SER A 41 18.722 7.339 -3.442 1.00 0.00 C ATOM 589 C SER A 41 19.098 6.174 -4.353 1.00 0.00 C ATOM 590 O SER A 41 19.861 5.290 -3.966 1.00 0.00 O ATOM 591 CB SER A 41 19.271 7.098 -2.034 1.00 0.00 C ATOM 592 OG SER A 41 19.147 8.260 -1.232 1.00 0.00 O ATOM 0 H SER A 41 16.952 8.422 -3.741 1.00 0.00 H new ATOM 0 HA SER A 41 19.164 8.250 -3.846 1.00 0.00 H new ATOM 0 HB2 SER A 41 18.735 6.272 -1.568 1.00 0.00 H new ATOM 0 HB3 SER A 41 20.319 6.804 -2.094 1.00 0.00 H new ATOM 0 HG SER A 41 19.503 8.079 -0.337 1.00 0.00 H new ATOM 598 N GLY A 42 18.554 6.182 -5.567 1.00 0.00 N ATOM 599 CA GLY A 42 18.843 5.122 -6.515 1.00 0.00 C ATOM 600 C GLY A 42 20.326 4.829 -6.624 1.00 0.00 C ATOM 601 O GLY A 42 21.170 5.620 -6.200 1.00 0.00 O ATOM 0 H GLY A 42 17.919 6.903 -5.910 1.00 0.00 H new ATOM 0 HA2 GLY A 42 18.318 4.216 -6.213 1.00 0.00 H new ATOM 0 HA3 GLY A 42 18.458 5.401 -7.496 1.00 0.00 H new ATOM 605 N PRO A 43 20.664 3.667 -7.203 1.00 0.00 N ATOM 606 CA PRO A 43 22.056 3.245 -7.379 1.00 0.00 C ATOM 607 C PRO A 43 22.791 4.088 -8.416 1.00 0.00 C ATOM 608 O PRO A 43 24.020 4.152 -8.420 1.00 0.00 O ATOM 609 CB PRO A 43 21.930 1.797 -7.858 1.00 0.00 C ATOM 610 CG PRO A 43 20.587 1.726 -8.499 1.00 0.00 C ATOM 611 CD PRO A 43 19.711 2.676 -7.731 1.00 0.00 C ATOM 0 HA PRO A 43 22.634 3.356 -6.462 1.00 0.00 H new ATOM 0 HB2 PRO A 43 22.720 1.544 -8.565 1.00 0.00 H new ATOM 0 HB3 PRO A 43 22.009 1.097 -7.027 1.00 0.00 H new ATOM 0 HG2 PRO A 43 20.641 2.008 -9.550 1.00 0.00 H new ATOM 0 HG3 PRO A 43 20.190 0.712 -8.461 1.00 0.00 H new ATOM 0 HD2 PRO A 43 18.962 3.141 -8.373 1.00 0.00 H new ATOM 0 HD3 PRO A 43 19.173 2.169 -6.930 1.00 0.00 H new ATOM 619 N SER A 44 22.030 4.733 -9.294 1.00 0.00 N ATOM 620 CA SER A 44 22.609 5.570 -10.339 1.00 0.00 C ATOM 621 C SER A 44 23.335 6.768 -9.735 1.00 0.00 C ATOM 622 O SER A 44 24.514 6.995 -10.006 1.00 0.00 O ATOM 623 CB SER A 44 21.520 6.050 -11.300 1.00 0.00 C ATOM 624 OG SER A 44 20.947 4.962 -12.006 1.00 0.00 O ATOM 0 H SER A 44 21.011 4.692 -9.303 1.00 0.00 H new ATOM 0 HA SER A 44 23.332 4.970 -10.892 1.00 0.00 H new ATOM 0 HB2 SER A 44 20.744 6.575 -10.743 1.00 0.00 H new ATOM 0 HB3 SER A 44 21.943 6.764 -12.007 1.00 0.00 H new ATOM 0 HG SER A 44 20.253 5.295 -12.612 1.00 0.00 H new ATOM 630 N SER A 45 22.620 7.533 -8.915 1.00 0.00 N ATOM 631 CA SER A 45 23.194 8.711 -8.275 1.00 0.00 C ATOM 632 C SER A 45 23.774 8.359 -6.909 1.00 0.00 C ATOM 633 O SER A 45 23.107 8.497 -5.884 1.00 0.00 O ATOM 634 CB SER A 45 22.133 9.803 -8.125 1.00 0.00 C ATOM 635 OG SER A 45 22.578 10.831 -7.257 1.00 0.00 O ATOM 0 H SER A 45 21.643 7.358 -8.679 1.00 0.00 H new ATOM 0 HA SER A 45 24.000 9.082 -8.908 1.00 0.00 H new ATOM 0 HB2 SER A 45 21.899 10.224 -9.103 1.00 0.00 H new ATOM 0 HB3 SER A 45 21.212 9.368 -7.737 1.00 0.00 H new ATOM 0 HG SER A 45 21.883 11.517 -7.179 1.00 0.00 H new ATOM 641 N GLY A 46 25.023 7.902 -6.903 1.00 0.00 N ATOM 642 CA GLY A 46 25.673 7.537 -5.658 1.00 0.00 C ATOM 643 C GLY A 46 26.236 8.737 -4.923 1.00 0.00 C ATOM 644 O GLY A 46 26.465 8.649 -3.718 1.00 0.00 O ATOM 0 H GLY A 46 25.596 7.778 -7.738 1.00 0.00 H new ATOM 0 HA2 GLY A 46 24.957 7.024 -5.015 1.00 0.00 H new ATOM 0 HA3 GLY A 46 26.478 6.832 -5.865 1.00 0.00 H new TER 648 GLY A 46 HETATM 649 ZN ZN A 201 4.724 2.974 -1.135 1.00 0.00 ZN