USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=13 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 33:sc= 0.636 USER MOD Single : A 6 SER OG : rot 180:sc= 0 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 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -169:sc=-0.00209 (180deg=-0.132) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 9:sc= -0.407 USER MOD Single : A 23 ASN : amide:sc= -0.195 K(o=-0.19,f=-1.3) USER MOD Single : A 24 GLN : amide:sc= -1.01 K(o=-1,f=-2.4!) USER MOD Single : A 27 HIS : no HD1:sc= -0.128 X(o=-0.13,f=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 32 GLN : amide:sc= -0.72 K(o=-0.72,f=-2.5!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.994 -34.582 -0.748 1.00 0.00 N ATOM 2 CA GLY A 1 6.953 -35.467 0.402 1.00 0.00 C ATOM 3 C GLY A 1 6.072 -34.932 1.514 1.00 0.00 C ATOM 4 O GLY A 1 5.163 -35.619 1.979 1.00 0.00 O ATOM 0 H1 GLY A 1 7.609 -34.992 -1.480 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.034 -34.463 -1.129 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.369 -33.656 -0.460 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.586 -36.445 0.091 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.964 -35.612 0.782 1.00 0.00 H new ATOM 8 N SER A 2 6.343 -33.703 1.942 1.00 0.00 N ATOM 9 CA SER A 2 5.572 -33.079 3.010 1.00 0.00 C ATOM 10 C SER A 2 5.292 -31.613 2.693 1.00 0.00 C ATOM 11 O SER A 2 5.998 -30.992 1.898 1.00 0.00 O ATOM 12 CB SER A 2 6.320 -33.190 4.340 1.00 0.00 C ATOM 13 OG SER A 2 6.064 -34.436 4.966 1.00 0.00 O ATOM 0 H SER A 2 7.091 -33.120 1.565 1.00 0.00 H new ATOM 0 HA SER A 2 4.620 -33.604 3.091 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.391 -33.078 4.169 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.016 -32.378 5.001 1.00 0.00 H new ATOM 0 HG SER A 2 6.555 -34.483 5.813 1.00 0.00 H new ATOM 19 N SER A 3 4.255 -31.066 3.320 1.00 0.00 N ATOM 20 CA SER A 3 3.878 -29.674 3.102 1.00 0.00 C ATOM 21 C SER A 3 3.660 -28.956 4.431 1.00 0.00 C ATOM 22 O SER A 3 3.675 -29.576 5.494 1.00 0.00 O ATOM 23 CB SER A 3 2.608 -29.595 2.253 1.00 0.00 C ATOM 24 OG SER A 3 2.873 -29.945 0.905 1.00 0.00 O ATOM 0 H SER A 3 3.661 -31.565 3.982 1.00 0.00 H new ATOM 0 HA SER A 3 4.693 -29.181 2.572 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.850 -30.263 2.663 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.200 -28.585 2.296 1.00 0.00 H new ATOM 0 HG SER A 3 2.045 -29.888 0.384 1.00 0.00 H new ATOM 30 N GLY A 4 3.458 -27.644 4.361 1.00 0.00 N ATOM 31 CA GLY A 4 3.241 -26.862 5.564 1.00 0.00 C ATOM 32 C GLY A 4 2.138 -25.836 5.397 1.00 0.00 C ATOM 33 O GLY A 4 2.348 -24.780 4.801 1.00 0.00 O ATOM 0 H GLY A 4 3.441 -27.109 3.493 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.990 -27.530 6.388 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.167 -26.355 5.836 1.00 0.00 H new ATOM 37 N SER A 5 0.957 -26.147 5.923 1.00 0.00 N ATOM 38 CA SER A 5 -0.185 -25.246 5.824 1.00 0.00 C ATOM 39 C SER A 5 0.024 -24.007 6.689 1.00 0.00 C ATOM 40 O SER A 5 0.110 -24.098 7.913 1.00 0.00 O ATOM 41 CB SER A 5 -1.467 -25.967 6.247 1.00 0.00 C ATOM 42 OG SER A 5 -1.377 -26.426 7.584 1.00 0.00 O ATOM 0 H SER A 5 0.767 -27.016 6.422 1.00 0.00 H new ATOM 0 HA SER A 5 -0.279 -24.930 4.785 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.317 -25.292 6.147 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.650 -26.810 5.581 1.00 0.00 H new ATOM 0 HG SER A 5 -0.836 -25.800 8.109 1.00 0.00 H new ATOM 48 N SER A 6 0.105 -22.849 6.042 1.00 0.00 N ATOM 49 CA SER A 6 0.308 -21.590 6.750 1.00 0.00 C ATOM 50 C SER A 6 -0.043 -20.403 5.859 1.00 0.00 C ATOM 51 O SER A 6 0.293 -20.379 4.676 1.00 0.00 O ATOM 52 CB SER A 6 1.758 -21.475 7.224 1.00 0.00 C ATOM 53 OG SER A 6 1.879 -20.531 8.273 1.00 0.00 O ATOM 0 H SER A 6 0.033 -22.756 5.029 1.00 0.00 H new ATOM 0 HA SER A 6 -0.352 -21.579 7.617 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.111 -22.449 7.564 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.394 -21.179 6.390 1.00 0.00 H new ATOM 0 HG SER A 6 2.815 -20.478 8.559 1.00 0.00 H new ATOM 59 N GLY A 7 -0.722 -19.417 6.437 1.00 0.00 N ATOM 60 CA GLY A 7 -1.109 -18.239 5.682 1.00 0.00 C ATOM 61 C GLY A 7 -2.551 -18.296 5.218 1.00 0.00 C ATOM 62 O GLY A 7 -2.960 -19.248 4.552 1.00 0.00 O ATOM 0 H GLY A 7 -1.011 -19.413 7.415 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.964 -17.352 6.299 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.456 -18.135 4.816 1.00 0.00 H new ATOM 66 N THR A 8 -3.325 -17.274 5.570 1.00 0.00 N ATOM 67 CA THR A 8 -4.730 -17.212 5.187 1.00 0.00 C ATOM 68 C THR A 8 -4.888 -16.712 3.756 1.00 0.00 C ATOM 69 O THR A 8 -5.679 -17.252 2.983 1.00 0.00 O ATOM 70 CB THR A 8 -5.529 -16.294 6.131 1.00 0.00 C ATOM 71 OG1 THR A 8 -6.915 -16.312 5.773 1.00 0.00 O ATOM 72 CG2 THR A 8 -5.003 -14.868 6.073 1.00 0.00 C ATOM 0 H THR A 8 -3.002 -16.478 6.120 1.00 0.00 H new ATOM 0 HA THR A 8 -5.123 -18.226 5.260 1.00 0.00 H new ATOM 0 HB THR A 8 -5.412 -16.666 7.149 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.417 -15.727 6.378 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.583 -14.239 6.748 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.955 -14.854 6.374 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.093 -14.488 5.055 1.00 0.00 H new ATOM 80 N GLY A 9 -4.130 -15.677 3.408 1.00 0.00 N ATOM 81 CA GLY A 9 -4.201 -15.122 2.069 1.00 0.00 C ATOM 82 C GLY A 9 -3.304 -13.913 1.893 1.00 0.00 C ATOM 83 O GLY A 9 -2.412 -13.672 2.706 1.00 0.00 O ATOM 0 H GLY A 9 -3.468 -15.213 4.030 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.919 -15.888 1.346 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.231 -14.841 1.850 1.00 0.00 H new ATOM 87 N GLU A 10 -3.541 -13.152 0.830 1.00 0.00 N ATOM 88 CA GLU A 10 -2.745 -11.962 0.550 1.00 0.00 C ATOM 89 C GLU A 10 -3.608 -10.705 0.600 1.00 0.00 C ATOM 90 O GLU A 10 -4.820 -10.762 0.389 1.00 0.00 O ATOM 91 CB GLU A 10 -2.075 -12.080 -0.821 1.00 0.00 C ATOM 92 CG GLU A 10 -3.060 -12.135 -1.977 1.00 0.00 C ATOM 93 CD GLU A 10 -2.399 -11.888 -3.319 1.00 0.00 C ATOM 94 OE1 GLU A 10 -2.052 -10.723 -3.604 1.00 0.00 O ATOM 95 OE2 GLU A 10 -2.228 -12.861 -4.083 1.00 0.00 O ATOM 0 H GLU A 10 -4.277 -13.337 0.149 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.975 -11.883 1.317 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.407 -11.231 -0.964 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.457 -12.978 -0.838 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.546 -13.111 -1.990 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.842 -11.392 -1.819 1.00 0.00 H new ATOM 102 N LYS A 11 -2.976 -9.571 0.881 1.00 0.00 N ATOM 103 CA LYS A 11 -3.684 -8.299 0.959 1.00 0.00 C ATOM 104 C LYS A 11 -4.377 -7.980 -0.363 1.00 0.00 C ATOM 105 O LYS A 11 -3.869 -8.277 -1.444 1.00 0.00 O ATOM 106 CB LYS A 11 -2.714 -7.173 1.323 1.00 0.00 C ATOM 107 CG LYS A 11 -2.394 -7.101 2.806 1.00 0.00 C ATOM 108 CD LYS A 11 -1.187 -7.955 3.158 1.00 0.00 C ATOM 109 CE LYS A 11 -1.085 -8.185 4.658 1.00 0.00 C ATOM 110 NZ LYS A 11 0.236 -8.752 5.044 1.00 0.00 N ATOM 0 H LYS A 11 -1.974 -9.507 1.059 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.443 -8.382 1.737 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.787 -7.309 0.766 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.140 -6.221 1.005 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.203 -6.066 3.088 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.257 -7.434 3.382 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.257 -8.915 2.646 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.279 -7.469 2.801 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.242 -7.242 5.181 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.878 -8.862 4.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.265 -8.894 6.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.376 -9.664 4.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.991 -8.094 4.764 1.00 0.00 H new ATOM 124 N PRO A 12 -5.563 -7.360 -0.276 1.00 0.00 N ATOM 125 CA PRO A 12 -6.349 -6.986 -1.455 1.00 0.00 C ATOM 126 C PRO A 12 -5.704 -5.852 -2.246 1.00 0.00 C ATOM 127 O PRO A 12 -6.098 -5.569 -3.377 1.00 0.00 O ATOM 128 CB PRO A 12 -7.684 -6.531 -0.861 1.00 0.00 C ATOM 129 CG PRO A 12 -7.353 -6.090 0.523 1.00 0.00 C ATOM 130 CD PRO A 12 -6.228 -6.976 0.981 1.00 0.00 C ATOM 0 HA PRO A 12 -6.440 -7.810 -2.162 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.119 -5.718 -1.442 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.411 -7.343 -0.854 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.055 -5.042 0.538 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.217 -6.185 1.180 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.548 -6.449 1.650 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.597 -7.847 1.523 1.00 0.00 H new ATOM 138 N PHE A 13 -4.710 -5.208 -1.643 1.00 0.00 N ATOM 139 CA PHE A 13 -4.010 -4.105 -2.292 1.00 0.00 C ATOM 140 C PHE A 13 -2.503 -4.342 -2.292 1.00 0.00 C ATOM 141 O PHE A 13 -1.937 -4.816 -1.307 1.00 0.00 O ATOM 142 CB PHE A 13 -4.330 -2.785 -1.586 1.00 0.00 C ATOM 143 CG PHE A 13 -5.771 -2.655 -1.182 1.00 0.00 C ATOM 144 CD1 PHE A 13 -6.771 -2.603 -2.139 1.00 0.00 C ATOM 145 CD2 PHE A 13 -6.125 -2.585 0.156 1.00 0.00 C ATOM 146 CE1 PHE A 13 -8.098 -2.485 -1.770 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.450 -2.466 0.531 1.00 0.00 C ATOM 148 CZ PHE A 13 -8.438 -2.415 -0.433 1.00 0.00 C ATOM 0 H PHE A 13 -4.371 -5.430 -0.707 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.351 -4.049 -3.326 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.703 -2.695 -0.699 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.070 -1.957 -2.245 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.511 -2.655 -3.186 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.357 -2.624 0.914 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.868 -2.448 -2.526 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.713 -2.413 1.577 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.474 -2.321 -0.142 1.00 0.00 H new ATOM 158 N LYS A 14 -1.858 -4.008 -3.405 1.00 0.00 N ATOM 159 CA LYS A 14 -0.417 -4.183 -3.536 1.00 0.00 C ATOM 160 C LYS A 14 0.173 -3.149 -4.490 1.00 0.00 C ATOM 161 O LYS A 14 -0.480 -2.728 -5.446 1.00 0.00 O ATOM 162 CB LYS A 14 -0.097 -5.594 -4.036 1.00 0.00 C ATOM 163 CG LYS A 14 1.391 -5.886 -4.121 1.00 0.00 C ATOM 164 CD LYS A 14 1.654 -7.323 -4.540 1.00 0.00 C ATOM 165 CE LYS A 14 3.039 -7.783 -4.112 1.00 0.00 C ATOM 166 NZ LYS A 14 4.064 -7.506 -5.157 1.00 0.00 N ATOM 0 H LYS A 14 -2.311 -3.614 -4.230 1.00 0.00 H new ATOM 0 HA LYS A 14 0.031 -4.042 -2.553 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.564 -6.321 -3.371 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.543 -5.731 -5.021 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.856 -5.207 -4.836 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.856 -5.697 -3.153 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.900 -7.975 -4.099 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.558 -7.411 -5.622 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.319 -7.280 -3.187 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.017 -8.852 -3.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.994 -7.834 -4.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.811 -8.007 -6.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.104 -6.483 -5.342 1.00 0.00 H new ATOM 180 N CYS A 15 1.410 -2.743 -4.224 1.00 0.00 N ATOM 181 CA CYS A 15 2.088 -1.759 -5.059 1.00 0.00 C ATOM 182 C CYS A 15 2.976 -2.443 -6.094 1.00 0.00 C ATOM 183 O CYS A 15 3.648 -3.430 -5.796 1.00 0.00 O ATOM 184 CB CYS A 15 2.927 -0.817 -4.194 1.00 0.00 C ATOM 185 SG CYS A 15 4.261 0.033 -5.097 1.00 0.00 S ATOM 0 H CYS A 15 1.963 -3.080 -3.436 1.00 0.00 H new ATOM 0 HA CYS A 15 1.328 -1.180 -5.584 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.271 -0.069 -3.749 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.364 -1.387 -3.374 1.00 0.00 H new ATOM 190 N GLY A 16 2.975 -1.910 -7.312 1.00 0.00 N ATOM 191 CA GLY A 16 3.784 -2.481 -8.373 1.00 0.00 C ATOM 192 C GLY A 16 5.123 -1.786 -8.519 1.00 0.00 C ATOM 193 O GLY A 16 6.068 -2.354 -9.066 1.00 0.00 O ATOM 0 H GLY A 16 2.428 -1.093 -7.583 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.948 -3.540 -8.171 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.240 -2.416 -9.315 1.00 0.00 H new ATOM 197 N GLU A 17 5.204 -0.552 -8.031 1.00 0.00 N ATOM 198 CA GLU A 17 6.437 0.222 -8.113 1.00 0.00 C ATOM 199 C GLU A 17 7.588 -0.515 -7.434 1.00 0.00 C ATOM 200 O GLU A 17 8.564 -0.895 -8.080 1.00 0.00 O ATOM 201 CB GLU A 17 6.246 1.597 -7.470 1.00 0.00 C ATOM 202 CG GLU A 17 5.125 2.411 -8.094 1.00 0.00 C ATOM 203 CD GLU A 17 5.418 2.804 -9.529 1.00 0.00 C ATOM 204 OE1 GLU A 17 6.070 3.848 -9.737 1.00 0.00 O ATOM 205 OE2 GLU A 17 4.996 2.066 -10.444 1.00 0.00 O ATOM 0 H GLU A 17 4.431 -0.067 -7.575 1.00 0.00 H new ATOM 0 HA GLU A 17 6.684 0.353 -9.166 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.041 1.466 -6.408 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.177 2.158 -7.548 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.201 1.834 -8.061 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.961 3.311 -7.501 1.00 0.00 H new ATOM 212 N CYS A 18 7.466 -0.712 -6.125 1.00 0.00 N ATOM 213 CA CYS A 18 8.494 -1.401 -5.356 1.00 0.00 C ATOM 214 C CYS A 18 8.045 -2.812 -4.990 1.00 0.00 C ATOM 215 O CYS A 18 8.809 -3.769 -5.110 1.00 0.00 O ATOM 216 CB CYS A 18 8.825 -0.613 -4.087 1.00 0.00 C ATOM 217 SG CYS A 18 7.453 -0.518 -2.892 1.00 0.00 S ATOM 0 H CYS A 18 6.664 -0.404 -5.575 1.00 0.00 H new ATOM 0 HA CYS A 18 9.389 -1.473 -5.974 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.685 -1.073 -3.601 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.120 0.398 -4.367 1.00 0.00 H new ATOM 222 N GLY A 19 6.799 -2.933 -4.541 1.00 0.00 N ATOM 223 CA GLY A 19 6.270 -4.231 -4.164 1.00 0.00 C ATOM 224 C GLY A 19 5.775 -4.261 -2.731 1.00 0.00 C ATOM 225 O GLY A 19 5.838 -5.295 -2.066 1.00 0.00 O ATOM 0 H GLY A 19 6.147 -2.156 -4.432 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.451 -4.495 -4.834 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.044 -4.987 -4.294 1.00 0.00 H new ATOM 229 N LYS A 20 5.281 -3.123 -2.254 1.00 0.00 N ATOM 230 CA LYS A 20 4.774 -3.021 -0.891 1.00 0.00 C ATOM 231 C LYS A 20 3.257 -3.178 -0.862 1.00 0.00 C ATOM 232 O LYS A 20 2.538 -2.492 -1.589 1.00 0.00 O ATOM 233 CB LYS A 20 5.169 -1.677 -0.276 1.00 0.00 C ATOM 234 CG LYS A 20 6.549 -1.681 0.359 1.00 0.00 C ATOM 235 CD LYS A 20 6.768 -0.453 1.226 1.00 0.00 C ATOM 236 CE LYS A 20 8.161 -0.442 1.837 1.00 0.00 C ATOM 237 NZ LYS A 20 8.365 -1.583 2.773 1.00 0.00 N ATOM 0 H LYS A 20 5.221 -2.258 -2.792 1.00 0.00 H new ATOM 0 HA LYS A 20 5.217 -3.826 -0.305 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.136 -0.909 -1.049 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.432 -1.401 0.478 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.670 -2.580 0.963 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.309 -1.717 -0.421 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.625 0.446 0.627 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.021 -0.429 2.020 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.906 -0.486 1.043 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.317 0.497 2.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.246 -1.441 3.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.564 -1.637 3.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.427 -2.469 2.232 1.00 0.00 H new ATOM 251 N SER A 21 2.776 -4.085 -0.017 1.00 0.00 N ATOM 252 CA SER A 21 1.344 -4.333 0.104 1.00 0.00 C ATOM 253 C SER A 21 0.797 -3.737 1.398 1.00 0.00 C ATOM 254 O SER A 21 1.536 -3.534 2.362 1.00 0.00 O ATOM 255 CB SER A 21 1.060 -5.835 0.061 1.00 0.00 C ATOM 256 OG SER A 21 1.729 -6.512 1.111 1.00 0.00 O ATOM 0 H SER A 21 3.357 -4.660 0.593 1.00 0.00 H new ATOM 0 HA SER A 21 0.844 -3.852 -0.737 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.013 -6.007 0.139 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.379 -6.241 -0.899 1.00 0.00 H new ATOM 0 HG SER A 21 1.529 -7.470 1.062 1.00 0.00 H new ATOM 262 N TYR A 22 -0.502 -3.461 1.412 1.00 0.00 N ATOM 263 CA TYR A 22 -1.149 -2.886 2.586 1.00 0.00 C ATOM 264 C TYR A 22 -2.585 -3.385 2.715 1.00 0.00 C ATOM 265 O TYR A 22 -3.364 -3.320 1.765 1.00 0.00 O ATOM 266 CB TYR A 22 -1.132 -1.359 2.507 1.00 0.00 C ATOM 267 CG TYR A 22 0.259 -0.769 2.466 1.00 0.00 C ATOM 268 CD1 TYR A 22 0.976 -0.709 1.278 1.00 0.00 C ATOM 269 CD2 TYR A 22 0.858 -0.272 3.618 1.00 0.00 C ATOM 270 CE1 TYR A 22 2.248 -0.172 1.237 1.00 0.00 C ATOM 271 CE2 TYR A 22 2.129 0.268 3.586 1.00 0.00 C ATOM 272 CZ TYR A 22 2.820 0.315 2.393 1.00 0.00 C ATOM 273 OH TYR A 22 4.086 0.852 2.356 1.00 0.00 O ATOM 0 H TYR A 22 -1.128 -3.626 0.624 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.593 -3.203 3.468 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.677 -1.044 1.617 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.664 -0.953 3.367 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.531 -1.089 0.370 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.320 -0.309 4.554 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.791 -0.134 0.304 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.579 0.651 4.490 1.00 0.00 H new ATOM 0 HH TYR A 22 4.376 0.942 1.424 1.00 0.00 H new ATOM 283 N ASN A 23 -2.928 -3.882 3.899 1.00 0.00 N ATOM 284 CA ASN A 23 -4.270 -4.391 4.154 1.00 0.00 C ATOM 285 C ASN A 23 -5.322 -3.328 3.854 1.00 0.00 C ATOM 286 O ASN A 23 -6.426 -3.642 3.410 1.00 0.00 O ATOM 287 CB ASN A 23 -4.395 -4.853 5.608 1.00 0.00 C ATOM 288 CG ASN A 23 -5.691 -5.595 5.870 1.00 0.00 C ATOM 289 OD1 ASN A 23 -6.473 -5.845 4.952 1.00 0.00 O ATOM 290 ND2 ASN A 23 -5.925 -5.951 7.127 1.00 0.00 N ATOM 0 H ASN A 23 -2.295 -3.943 4.697 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.440 -5.241 3.493 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -3.553 -5.500 5.854 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -4.335 -3.987 6.268 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.781 -6.453 7.364 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.249 -5.723 7.856 1.00 0.00 H new ATOM 297 N GLN A 24 -4.971 -2.070 4.100 1.00 0.00 N ATOM 298 CA GLN A 24 -5.885 -0.961 3.856 1.00 0.00 C ATOM 299 C GLN A 24 -5.552 -0.259 2.544 1.00 0.00 C ATOM 300 O GLN A 24 -4.480 -0.463 1.974 1.00 0.00 O ATOM 301 CB GLN A 24 -5.826 0.040 5.012 1.00 0.00 C ATOM 302 CG GLN A 24 -6.685 -0.356 6.203 1.00 0.00 C ATOM 303 CD GLN A 24 -6.398 -1.763 6.688 1.00 0.00 C ATOM 304 OE1 GLN A 24 -5.297 -2.060 7.152 1.00 0.00 O ATOM 305 NE2 GLN A 24 -7.390 -2.640 6.582 1.00 0.00 N ATOM 0 H GLN A 24 -4.061 -1.794 4.468 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.895 -1.365 3.785 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.791 0.144 5.339 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.147 1.018 4.652 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.515 0.347 7.018 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -7.737 -0.278 5.929 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.287 -2.351 6.191 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.255 -3.603 6.891 1.00 0.00 H new ATOM 314 N ARG A 25 -6.477 0.568 2.069 1.00 0.00 N ATOM 315 CA ARG A 25 -6.282 1.299 0.823 1.00 0.00 C ATOM 316 C ARG A 25 -5.522 2.599 1.068 1.00 0.00 C ATOM 317 O ARG A 25 -4.501 2.863 0.432 1.00 0.00 O ATOM 318 CB ARG A 25 -7.631 1.600 0.167 1.00 0.00 C ATOM 319 CG ARG A 25 -8.414 0.355 -0.215 1.00 0.00 C ATOM 320 CD ARG A 25 -9.780 0.708 -0.781 1.00 0.00 C ATOM 321 NE ARG A 25 -9.742 0.892 -2.230 1.00 0.00 N ATOM 322 CZ ARG A 25 -10.788 1.284 -2.949 1.00 0.00 C ATOM 323 NH1 ARG A 25 -11.948 1.533 -2.356 1.00 0.00 N ATOM 324 NH2 ARG A 25 -10.675 1.429 -4.263 1.00 0.00 N ATOM 0 H ARG A 25 -7.370 0.749 2.528 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.691 0.674 0.153 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.231 2.201 0.850 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.465 2.203 -0.726 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.851 -0.219 -0.951 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.535 -0.283 0.661 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.490 -0.082 -0.534 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.143 1.621 -0.309 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.864 0.709 -2.716 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.038 1.424 -1.346 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.750 1.834 -2.910 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.784 1.239 -4.722 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.479 1.730 -4.814 1.00 0.00 H new ATOM 338 N VAL A 26 -6.027 3.408 1.994 1.00 0.00 N ATOM 339 CA VAL A 26 -5.396 4.680 2.324 1.00 0.00 C ATOM 340 C VAL A 26 -3.903 4.503 2.580 1.00 0.00 C ATOM 341 O VAL A 26 -3.134 5.463 2.518 1.00 0.00 O ATOM 342 CB VAL A 26 -6.046 5.325 3.563 1.00 0.00 C ATOM 343 CG1 VAL A 26 -6.089 4.336 4.718 1.00 0.00 C ATOM 344 CG2 VAL A 26 -5.298 6.589 3.959 1.00 0.00 C ATOM 0 H VAL A 26 -6.871 3.205 2.529 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.539 5.336 1.465 1.00 0.00 H new ATOM 0 HB VAL A 26 -7.071 5.600 3.314 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -6.551 4.809 5.585 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -6.672 3.462 4.427 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.075 4.028 4.971 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.770 7.032 4.836 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.262 6.341 4.191 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.325 7.301 3.134 1.00 0.00 H new ATOM 354 N HIS A 27 -3.500 3.270 2.869 1.00 0.00 N ATOM 355 CA HIS A 27 -2.099 2.966 3.134 1.00 0.00 C ATOM 356 C HIS A 27 -1.325 2.791 1.831 1.00 0.00 C ATOM 357 O HIS A 27 -0.157 3.169 1.735 1.00 0.00 O ATOM 358 CB HIS A 27 -1.981 1.701 3.985 1.00 0.00 C ATOM 359 CG HIS A 27 -1.992 1.968 5.459 1.00 0.00 C ATOM 360 ND1 HIS A 27 -1.310 1.188 6.370 1.00 0.00 N ATOM 361 CD2 HIS A 27 -2.605 2.936 6.179 1.00 0.00 C ATOM 362 CE1 HIS A 27 -1.506 1.664 7.586 1.00 0.00 C ATOM 363 NE2 HIS A 27 -2.288 2.725 7.498 1.00 0.00 N ATOM 0 H HIS A 27 -4.124 2.465 2.926 1.00 0.00 H new ATOM 0 HA HIS A 27 -1.669 3.804 3.682 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.804 1.030 3.739 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.058 1.183 3.725 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.228 3.727 5.789 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -1.096 1.255 8.498 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.605 3.295 8.282 1.00 0.00 H new ATOM 371 N LEU A 28 -1.982 2.214 0.831 1.00 0.00 N ATOM 372 CA LEU A 28 -1.356 1.987 -0.467 1.00 0.00 C ATOM 373 C LEU A 28 -1.174 3.301 -1.220 1.00 0.00 C ATOM 374 O LEU A 28 -0.059 3.667 -1.591 1.00 0.00 O ATOM 375 CB LEU A 28 -2.199 1.020 -1.300 1.00 0.00 C ATOM 376 CG LEU A 28 -1.679 0.716 -2.705 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.309 0.060 -2.636 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.660 -0.172 -3.456 1.00 0.00 C ATOM 0 H LEU A 28 -2.949 1.895 0.894 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.373 1.548 -0.297 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.283 0.080 -0.754 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.205 1.429 -1.387 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.582 1.656 -3.248 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.045 -0.149 -3.645 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.391 0.731 -2.137 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.380 -0.872 -2.076 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.274 -0.378 -4.454 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.789 -1.110 -2.916 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.621 0.335 -3.537 1.00 0.00 H new ATOM 390 N THR A 29 -2.278 4.008 -1.442 1.00 0.00 N ATOM 391 CA THR A 29 -2.241 5.281 -2.150 1.00 0.00 C ATOM 392 C THR A 29 -1.249 6.241 -1.504 1.00 0.00 C ATOM 393 O THR A 29 -0.500 6.931 -2.194 1.00 0.00 O ATOM 394 CB THR A 29 -3.631 5.944 -2.186 1.00 0.00 C ATOM 395 OG1 THR A 29 -3.644 7.001 -3.152 1.00 0.00 O ATOM 396 CG2 THR A 29 -4.003 6.496 -0.818 1.00 0.00 C ATOM 0 H THR A 29 -3.209 3.720 -1.141 1.00 0.00 H new ATOM 0 HA THR A 29 -1.922 5.066 -3.170 1.00 0.00 H new ATOM 0 HB THR A 29 -4.363 5.187 -2.466 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.531 7.417 -3.170 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.988 6.959 -0.868 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.020 5.684 -0.091 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.267 7.240 -0.514 1.00 0.00 H new ATOM 404 N GLN A 30 -1.249 6.278 -0.175 1.00 0.00 N ATOM 405 CA GLN A 30 -0.347 7.154 0.564 1.00 0.00 C ATOM 406 C GLN A 30 1.103 6.721 0.382 1.00 0.00 C ATOM 407 O GLN A 30 2.011 7.553 0.352 1.00 0.00 O ATOM 408 CB GLN A 30 -0.709 7.157 2.050 1.00 0.00 C ATOM 409 CG GLN A 30 -1.838 8.113 2.400 1.00 0.00 C ATOM 410 CD GLN A 30 -1.853 8.485 3.870 1.00 0.00 C ATOM 411 OE1 GLN A 30 -2.118 7.646 4.732 1.00 0.00 O ATOM 412 NE2 GLN A 30 -1.568 9.748 4.164 1.00 0.00 N ATOM 0 H GLN A 30 -1.863 5.712 0.411 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.457 8.164 0.169 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.993 6.148 2.348 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.175 7.424 2.630 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.741 9.018 1.801 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.791 7.656 2.135 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.354 10.410 3.418 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.563 10.057 5.136 1.00 0.00 H new ATOM 421 N HIS A 31 1.315 5.414 0.262 1.00 0.00 N ATOM 422 CA HIS A 31 2.657 4.871 0.083 1.00 0.00 C ATOM 423 C HIS A 31 3.216 5.245 -1.287 1.00 0.00 C ATOM 424 O HIS A 31 4.420 5.453 -1.439 1.00 0.00 O ATOM 425 CB HIS A 31 2.639 3.350 0.240 1.00 0.00 C ATOM 426 CG HIS A 31 3.730 2.656 -0.515 1.00 0.00 C ATOM 427 ND1 HIS A 31 5.054 2.696 -0.131 1.00 0.00 N ATOM 428 CD2 HIS A 31 3.688 1.901 -1.637 1.00 0.00 C ATOM 429 CE1 HIS A 31 5.779 1.996 -0.985 1.00 0.00 C ATOM 430 NE2 HIS A 31 4.974 1.503 -1.909 1.00 0.00 N ATOM 0 H HIS A 31 0.575 4.712 0.285 1.00 0.00 H new ATOM 0 HA HIS A 31 3.302 5.301 0.849 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.726 3.101 1.298 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.675 2.970 -0.099 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.417 3.189 0.685 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.807 1.657 -2.212 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.848 1.851 -0.936 1.00 0.00 H new ATOM 438 N GLN A 32 2.335 5.328 -2.278 1.00 0.00 N ATOM 439 CA GLN A 32 2.743 5.675 -3.634 1.00 0.00 C ATOM 440 C GLN A 32 3.356 7.071 -3.678 1.00 0.00 C ATOM 441 O GLN A 32 3.973 7.458 -4.670 1.00 0.00 O ATOM 442 CB GLN A 32 1.546 5.601 -4.584 1.00 0.00 C ATOM 443 CG GLN A 32 0.972 4.201 -4.731 1.00 0.00 C ATOM 444 CD GLN A 32 -0.350 4.188 -5.473 1.00 0.00 C ATOM 445 OE1 GLN A 32 -1.166 5.098 -5.328 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.569 3.152 -6.274 1.00 0.00 N ATOM 0 H GLN A 32 1.335 5.160 -2.168 1.00 0.00 H new ATOM 0 HA GLN A 32 3.497 4.956 -3.954 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.764 6.269 -4.223 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.849 5.966 -5.566 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.688 3.573 -5.261 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.834 3.763 -3.742 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.135 2.420 -6.365 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.441 3.089 -6.799 1.00 0.00 H new ATOM 455 N ARG A 33 3.180 7.823 -2.596 1.00 0.00 N ATOM 456 CA ARG A 33 3.714 9.177 -2.511 1.00 0.00 C ATOM 457 C ARG A 33 5.229 9.176 -2.693 1.00 0.00 C ATOM 458 O ARG A 33 5.841 10.224 -2.896 1.00 0.00 O ATOM 459 CB ARG A 33 3.352 9.808 -1.165 1.00 0.00 C ATOM 460 CG ARG A 33 1.900 10.246 -1.069 1.00 0.00 C ATOM 461 CD ARG A 33 1.629 10.997 0.225 1.00 0.00 C ATOM 462 NE ARG A 33 2.460 12.191 0.349 1.00 0.00 N ATOM 463 CZ ARG A 33 3.695 12.180 0.839 1.00 0.00 C ATOM 464 NH1 ARG A 33 4.239 11.042 1.248 1.00 0.00 N ATOM 465 NH2 ARG A 33 4.388 13.308 0.919 1.00 0.00 N ATOM 0 H ARG A 33 2.672 7.517 -1.766 1.00 0.00 H new ATOM 0 HA ARG A 33 3.269 9.767 -3.312 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.560 9.092 -0.370 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.995 10.671 -0.993 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.654 10.883 -1.919 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.251 9.372 -1.127 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.578 11.281 0.266 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.814 10.337 1.073 1.00 0.00 H new ATOM 0 HE ARG A 33 2.071 13.083 0.043 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.709 10.173 1.187 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.187 11.036 1.624 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.973 14.185 0.604 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.336 13.299 1.295 1.00 0.00 H new ATOM 479 N VAL A 34 5.828 7.991 -2.618 1.00 0.00 N ATOM 480 CA VAL A 34 7.271 7.853 -2.775 1.00 0.00 C ATOM 481 C VAL A 34 7.640 7.558 -4.225 1.00 0.00 C ATOM 482 O VAL A 34 8.732 7.900 -4.680 1.00 0.00 O ATOM 483 CB VAL A 34 7.829 6.733 -1.877 1.00 0.00 C ATOM 484 CG1 VAL A 34 7.308 6.880 -0.455 1.00 0.00 C ATOM 485 CG2 VAL A 34 7.473 5.368 -2.445 1.00 0.00 C ATOM 0 H VAL A 34 5.336 7.113 -2.450 1.00 0.00 H new ATOM 0 HA VAL A 34 7.714 8.803 -2.476 1.00 0.00 H new ATOM 0 HB VAL A 34 8.915 6.818 -1.852 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.713 6.080 0.165 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.618 7.844 -0.052 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.220 6.821 -0.458 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.875 4.588 -1.798 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.389 5.269 -2.502 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.899 5.267 -3.443 1.00 0.00 H new ATOM 495 N HIS A 35 6.723 6.921 -4.946 1.00 0.00 N ATOM 496 CA HIS A 35 6.951 6.581 -6.345 1.00 0.00 C ATOM 497 C HIS A 35 6.370 7.649 -7.266 1.00 0.00 C ATOM 498 O HIS A 35 6.115 7.397 -8.444 1.00 0.00 O ATOM 499 CB HIS A 35 6.333 5.221 -6.669 1.00 0.00 C ATOM 500 CG HIS A 35 6.672 4.156 -5.672 1.00 0.00 C ATOM 501 ND1 HIS A 35 7.968 3.795 -5.368 1.00 0.00 N ATOM 502 CD2 HIS A 35 5.876 3.373 -4.907 1.00 0.00 C ATOM 503 CE1 HIS A 35 7.954 2.835 -4.461 1.00 0.00 C ATOM 504 NE2 HIS A 35 6.697 2.561 -4.163 1.00 0.00 N ATOM 0 H HIS A 35 5.815 6.630 -4.584 1.00 0.00 H new ATOM 0 HA HIS A 35 8.027 6.531 -6.510 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.249 5.327 -6.721 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.670 4.904 -7.656 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.806 4.205 -5.779 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.796 3.384 -4.886 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.823 2.355 -4.035 1.00 0.00 H new ATOM 512 N THR A 36 6.163 8.844 -6.722 1.00 0.00 N ATOM 513 CA THR A 36 5.610 9.950 -7.493 1.00 0.00 C ATOM 514 C THR A 36 6.136 11.289 -6.989 1.00 0.00 C ATOM 515 O THR A 36 6.339 11.476 -5.790 1.00 0.00 O ATOM 516 CB THR A 36 4.071 9.961 -7.436 1.00 0.00 C ATOM 517 OG1 THR A 36 3.549 10.821 -8.456 1.00 0.00 O ATOM 518 CG2 THR A 36 3.583 10.429 -6.073 1.00 0.00 C ATOM 0 H THR A 36 6.370 9.071 -5.749 1.00 0.00 H new ATOM 0 HA THR A 36 5.926 9.804 -8.526 1.00 0.00 H new ATOM 0 HB THR A 36 3.716 8.944 -7.602 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.570 10.821 -8.414 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.493 10.428 -6.057 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.958 9.756 -5.302 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.948 11.438 -5.883 1.00 0.00 H new ATOM 526 N GLY A 37 6.353 12.221 -7.912 1.00 0.00 N ATOM 527 CA GLY A 37 6.853 13.532 -7.540 1.00 0.00 C ATOM 528 C GLY A 37 7.591 14.214 -8.675 1.00 0.00 C ATOM 529 O GLY A 37 7.065 15.133 -9.302 1.00 0.00 O ATOM 0 H GLY A 37 6.191 12.092 -8.911 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.019 14.159 -7.224 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.520 13.434 -6.684 1.00 0.00 H new ATOM 533 N GLU A 38 8.814 13.765 -8.938 1.00 0.00 N ATOM 534 CA GLU A 38 9.626 14.341 -10.004 1.00 0.00 C ATOM 535 C GLU A 38 9.757 13.370 -11.174 1.00 0.00 C ATOM 536 O GLU A 38 10.850 12.894 -11.482 1.00 0.00 O ATOM 537 CB GLU A 38 11.014 14.710 -9.475 1.00 0.00 C ATOM 538 CG GLU A 38 11.712 15.781 -10.295 1.00 0.00 C ATOM 539 CD GLU A 38 13.222 15.644 -10.269 1.00 0.00 C ATOM 540 OE1 GLU A 38 13.806 15.708 -9.168 1.00 0.00 O ATOM 541 OE2 GLU A 38 13.820 15.471 -11.352 1.00 0.00 O ATOM 0 H GLU A 38 9.264 13.005 -8.428 1.00 0.00 H new ATOM 0 HA GLU A 38 9.128 15.244 -10.358 1.00 0.00 H new ATOM 0 HB2 GLU A 38 10.921 15.055 -8.445 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.636 13.815 -9.456 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.364 15.728 -11.327 1.00 0.00 H new ATOM 0 HG3 GLU A 38 11.433 16.764 -9.915 1.00 0.00 H new ATOM 548 N LYS A 39 8.634 13.079 -11.822 1.00 0.00 N ATOM 549 CA LYS A 39 8.621 12.166 -12.959 1.00 0.00 C ATOM 550 C LYS A 39 9.531 12.672 -14.074 1.00 0.00 C ATOM 551 O LYS A 39 9.640 13.873 -14.321 1.00 0.00 O ATOM 552 CB LYS A 39 7.195 11.997 -13.487 1.00 0.00 C ATOM 553 CG LYS A 39 6.609 13.269 -14.074 1.00 0.00 C ATOM 554 CD LYS A 39 5.532 12.965 -15.102 1.00 0.00 C ATOM 555 CE LYS A 39 4.165 12.819 -14.451 1.00 0.00 C ATOM 556 NZ LYS A 39 3.082 12.671 -15.462 1.00 0.00 N ATOM 0 H LYS A 39 7.721 13.462 -11.579 1.00 0.00 H new ATOM 0 HA LYS A 39 8.994 11.199 -12.621 1.00 0.00 H new ATOM 0 HB2 LYS A 39 7.189 11.218 -14.250 1.00 0.00 H new ATOM 0 HB3 LYS A 39 6.554 11.653 -12.675 1.00 0.00 H new ATOM 0 HG2 LYS A 39 6.188 13.879 -13.275 1.00 0.00 H new ATOM 0 HG3 LYS A 39 7.402 13.855 -14.539 1.00 0.00 H new ATOM 0 HD2 LYS A 39 5.500 13.763 -15.843 1.00 0.00 H new ATOM 0 HD3 LYS A 39 5.783 12.047 -15.633 1.00 0.00 H new ATOM 0 HE2 LYS A 39 4.168 11.951 -13.792 1.00 0.00 H new ATOM 0 HE3 LYS A 39 3.964 13.691 -13.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 2.166 12.574 -14.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 3.063 13.511 -16.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 3.260 11.825 -16.040 1.00 0.00 H new ATOM 570 N PRO A 40 10.198 11.736 -14.765 1.00 0.00 N ATOM 571 CA PRO A 40 11.108 12.063 -15.866 1.00 0.00 C ATOM 572 C PRO A 40 10.368 12.582 -17.095 1.00 0.00 C ATOM 573 O PRO A 40 9.908 11.803 -17.929 1.00 0.00 O ATOM 574 CB PRO A 40 11.786 10.726 -16.176 1.00 0.00 C ATOM 575 CG PRO A 40 10.815 9.694 -15.716 1.00 0.00 C ATOM 576 CD PRO A 40 10.115 10.285 -14.524 1.00 0.00 C ATOM 0 HA PRO A 40 11.804 12.857 -15.596 1.00 0.00 H new ATOM 0 HB2 PRO A 40 11.996 10.626 -17.241 1.00 0.00 H new ATOM 0 HB3 PRO A 40 12.738 10.634 -15.654 1.00 0.00 H new ATOM 0 HG2 PRO A 40 10.103 9.449 -16.504 1.00 0.00 H new ATOM 0 HG3 PRO A 40 11.326 8.769 -15.449 1.00 0.00 H new ATOM 0 HD2 PRO A 40 9.081 9.947 -14.457 1.00 0.00 H new ATOM 0 HD3 PRO A 40 10.603 10.004 -13.591 1.00 0.00 H new ATOM 584 N SER A 41 10.258 13.903 -17.199 1.00 0.00 N ATOM 585 CA SER A 41 9.571 14.526 -18.325 1.00 0.00 C ATOM 586 C SER A 41 10.344 14.306 -19.622 1.00 0.00 C ATOM 587 O SER A 41 9.796 13.814 -20.608 1.00 0.00 O ATOM 588 CB SER A 41 9.391 16.024 -18.073 1.00 0.00 C ATOM 589 OG SER A 41 8.681 16.257 -16.869 1.00 0.00 O ATOM 0 H SER A 41 10.635 14.562 -16.518 1.00 0.00 H new ATOM 0 HA SER A 41 8.590 14.061 -18.424 1.00 0.00 H new ATOM 0 HB2 SER A 41 10.367 16.507 -18.023 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.855 16.475 -18.908 1.00 0.00 H new ATOM 0 HG SER A 41 8.581 17.222 -16.730 1.00 0.00 H new ATOM 595 N GLY A 42 11.621 14.675 -19.613 1.00 0.00 N ATOM 596 CA GLY A 42 12.449 14.510 -20.794 1.00 0.00 C ATOM 597 C GLY A 42 12.545 13.064 -21.238 1.00 0.00 C ATOM 598 O GLY A 42 12.721 12.154 -20.428 1.00 0.00 O ATOM 0 H GLY A 42 12.097 15.085 -18.810 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.040 15.110 -21.607 1.00 0.00 H new ATOM 0 HA3 GLY A 42 13.449 14.891 -20.589 1.00 0.00 H new ATOM 602 N PRO A 43 12.426 12.837 -22.554 1.00 0.00 N ATOM 603 CA PRO A 43 12.495 11.492 -23.135 1.00 0.00 C ATOM 604 C PRO A 43 13.899 10.901 -23.060 1.00 0.00 C ATOM 605 O PRO A 43 14.892 11.617 -23.186 1.00 0.00 O ATOM 606 CB PRO A 43 12.085 11.714 -24.593 1.00 0.00 C ATOM 607 CG PRO A 43 12.428 13.137 -24.871 1.00 0.00 C ATOM 608 CD PRO A 43 12.214 13.874 -23.578 1.00 0.00 C ATOM 0 HA PRO A 43 11.859 10.784 -22.603 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.620 11.040 -25.262 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.021 11.528 -24.738 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.460 13.231 -25.208 1.00 0.00 H new ATOM 0 HG3 PRO A 43 11.797 13.544 -25.661 1.00 0.00 H new ATOM 0 HD2 PRO A 43 12.917 14.700 -23.465 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.212 14.298 -23.519 1.00 0.00 H new ATOM 616 N SER A 44 13.973 9.590 -22.855 1.00 0.00 N ATOM 617 CA SER A 44 15.256 8.902 -22.760 1.00 0.00 C ATOM 618 C SER A 44 15.201 7.551 -23.466 1.00 0.00 C ATOM 619 O SER A 44 14.436 6.667 -23.080 1.00 0.00 O ATOM 620 CB SER A 44 15.648 8.710 -21.294 1.00 0.00 C ATOM 621 OG SER A 44 15.931 9.952 -20.674 1.00 0.00 O ATOM 0 H SER A 44 13.160 8.983 -22.751 1.00 0.00 H new ATOM 0 HA SER A 44 16.009 9.518 -23.252 1.00 0.00 H new ATOM 0 HB2 SER A 44 14.839 8.210 -20.761 1.00 0.00 H new ATOM 0 HB3 SER A 44 16.521 8.061 -21.230 1.00 0.00 H new ATOM 0 HG SER A 44 16.177 9.802 -19.737 1.00 0.00 H new ATOM 627 N SER A 45 16.020 7.398 -24.502 1.00 0.00 N ATOM 628 CA SER A 45 16.063 6.156 -25.265 1.00 0.00 C ATOM 629 C SER A 45 17.373 5.413 -25.019 1.00 0.00 C ATOM 630 O SER A 45 18.454 5.993 -25.109 1.00 0.00 O ATOM 631 CB SER A 45 15.900 6.445 -26.759 1.00 0.00 C ATOM 632 OG SER A 45 15.307 5.346 -27.428 1.00 0.00 O ATOM 0 H SER A 45 16.662 8.118 -24.832 1.00 0.00 H new ATOM 0 HA SER A 45 15.239 5.525 -24.932 1.00 0.00 H new ATOM 0 HB2 SER A 45 15.284 7.334 -26.896 1.00 0.00 H new ATOM 0 HB3 SER A 45 16.873 6.661 -27.199 1.00 0.00 H new ATOM 0 HG SER A 45 15.212 5.556 -28.381 1.00 0.00 H new ATOM 638 N GLY A 46 17.266 4.125 -24.709 1.00 0.00 N ATOM 639 CA GLY A 46 18.448 3.322 -24.455 1.00 0.00 C ATOM 640 C GLY A 46 18.985 2.667 -25.712 1.00 0.00 C ATOM 641 O GLY A 46 20.181 2.386 -25.777 1.00 0.00 O ATOM 0 H GLY A 46 16.382 3.623 -24.629 1.00 0.00 H new ATOM 0 HA2 GLY A 46 19.223 3.951 -24.017 1.00 0.00 H new ATOM 0 HA3 GLY A 46 18.210 2.552 -23.721 1.00 0.00 H new TER 645 GLY A 46 HETATM 646 ZN ZN A 201 5.804 0.993 -3.547 1.00 0.00 ZN