USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 306 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 24:sc= 0.0537 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.0898) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0.159 X(o=0.16,f=-0.16) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.013 X(o=-0.013,f=0) USER MOD Single : A 30 GLN : amide:sc= -1.62 K(o=-1.6,f=-0.41) USER MOD Single : A 32 HIS : no HE2:sc= -4.8! C(o=-4.8!,f=-5.9!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -58:sc= 0.342 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot -58:sc= 0.725 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.341 -9.979 -32.669 1.00 0.00 N ATOM 2 CA GLY A 1 2.273 -9.162 -33.216 1.00 0.00 C ATOM 3 C GLY A 1 1.348 -8.623 -32.143 1.00 0.00 C ATOM 4 O GLY A 1 1.697 -7.685 -31.426 1.00 0.00 O ATOM 0 H1 GLY A 1 3.945 -10.323 -33.442 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.911 -9.410 -32.011 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.933 -10.790 -32.161 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.705 -8.329 -33.771 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.695 -9.753 -33.926 1.00 0.00 H new ATOM 8 N SER A 2 0.163 -9.215 -32.034 1.00 0.00 N ATOM 9 CA SER A 2 -0.818 -8.785 -31.044 1.00 0.00 C ATOM 10 C SER A 2 -0.487 -9.354 -29.668 1.00 0.00 C ATOM 11 O SER A 2 0.048 -10.456 -29.552 1.00 0.00 O ATOM 12 CB SER A 2 -2.223 -9.222 -31.464 1.00 0.00 C ATOM 13 OG SER A 2 -2.400 -10.616 -31.280 1.00 0.00 O ATOM 0 H SER A 2 -0.141 -9.993 -32.619 1.00 0.00 H new ATOM 0 HA SER A 2 -0.785 -7.697 -30.986 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.966 -8.678 -30.881 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.389 -8.966 -32.510 1.00 0.00 H new ATOM 0 HG SER A 2 -3.306 -10.870 -31.554 1.00 0.00 H new ATOM 19 N SER A 3 -0.808 -8.592 -28.627 1.00 0.00 N ATOM 20 CA SER A 3 -0.542 -9.017 -27.257 1.00 0.00 C ATOM 21 C SER A 3 -1.773 -9.677 -26.644 1.00 0.00 C ATOM 22 O SER A 3 -2.878 -9.570 -27.175 1.00 0.00 O ATOM 23 CB SER A 3 -0.111 -7.822 -26.405 1.00 0.00 C ATOM 24 OG SER A 3 0.647 -8.243 -25.284 1.00 0.00 O ATOM 0 H SER A 3 -1.253 -7.677 -28.706 1.00 0.00 H new ATOM 0 HA SER A 3 0.266 -9.748 -27.280 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.480 -7.134 -27.010 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.991 -7.275 -26.068 1.00 0.00 H new ATOM 0 HG SER A 3 0.912 -7.461 -24.756 1.00 0.00 H new ATOM 30 N GLY A 4 -1.574 -10.359 -25.521 1.00 0.00 N ATOM 31 CA GLY A 4 -2.676 -11.027 -24.852 1.00 0.00 C ATOM 32 C GLY A 4 -2.598 -10.905 -23.343 1.00 0.00 C ATOM 33 O GLY A 4 -1.597 -11.282 -22.734 1.00 0.00 O ATOM 0 H GLY A 4 -0.669 -10.461 -25.062 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.618 -10.603 -25.199 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.679 -12.081 -25.128 1.00 0.00 H new ATOM 37 N SER A 5 -3.656 -10.375 -22.738 1.00 0.00 N ATOM 38 CA SER A 5 -3.701 -10.200 -21.291 1.00 0.00 C ATOM 39 C SER A 5 -4.471 -11.339 -20.630 1.00 0.00 C ATOM 40 O SER A 5 -5.155 -12.112 -21.300 1.00 0.00 O ATOM 41 CB SER A 5 -4.348 -8.859 -20.939 1.00 0.00 C ATOM 42 OG SER A 5 -3.379 -7.828 -20.868 1.00 0.00 O ATOM 0 H SER A 5 -4.493 -10.059 -23.227 1.00 0.00 H new ATOM 0 HA SER A 5 -2.678 -10.211 -20.916 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.098 -8.606 -21.688 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.866 -8.941 -19.984 1.00 0.00 H new ATOM 0 HG SER A 5 -3.818 -6.981 -20.643 1.00 0.00 H new ATOM 48 N SER A 6 -4.354 -11.435 -19.309 1.00 0.00 N ATOM 49 CA SER A 6 -5.035 -12.481 -18.556 1.00 0.00 C ATOM 50 C SER A 6 -5.459 -11.972 -17.181 1.00 0.00 C ATOM 51 O SER A 6 -4.621 -11.666 -16.334 1.00 0.00 O ATOM 52 CB SER A 6 -4.126 -13.702 -18.402 1.00 0.00 C ATOM 53 OG SER A 6 -4.245 -14.570 -19.516 1.00 0.00 O ATOM 0 H SER A 6 -3.794 -10.801 -18.739 1.00 0.00 H new ATOM 0 HA SER A 6 -5.929 -12.770 -19.109 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.091 -13.378 -18.299 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.384 -14.239 -17.489 1.00 0.00 H new ATOM 0 HG SER A 6 -4.555 -14.062 -20.295 1.00 0.00 H new ATOM 59 N GLY A 7 -6.769 -11.884 -16.968 1.00 0.00 N ATOM 60 CA GLY A 7 -7.283 -11.412 -15.695 1.00 0.00 C ATOM 61 C GLY A 7 -8.727 -11.812 -15.470 1.00 0.00 C ATOM 62 O GLY A 7 -9.609 -10.957 -15.376 1.00 0.00 O ATOM 0 H GLY A 7 -7.483 -12.131 -17.654 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.669 -11.811 -14.888 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.199 -10.326 -15.653 1.00 0.00 H new ATOM 66 N THR A 8 -8.973 -13.115 -15.383 1.00 0.00 N ATOM 67 CA THR A 8 -10.321 -13.627 -15.170 1.00 0.00 C ATOM 68 C THR A 8 -10.767 -13.418 -13.728 1.00 0.00 C ATOM 69 O THR A 8 -11.871 -12.939 -13.472 1.00 0.00 O ATOM 70 CB THR A 8 -10.413 -15.126 -15.512 1.00 0.00 C ATOM 71 OG1 THR A 8 -11.763 -15.580 -15.363 1.00 0.00 O ATOM 72 CG2 THR A 8 -9.496 -15.943 -14.614 1.00 0.00 C ATOM 0 H THR A 8 -8.255 -13.836 -15.457 1.00 0.00 H new ATOM 0 HA THR A 8 -10.980 -13.069 -15.835 1.00 0.00 H new ATOM 0 HB THR A 8 -10.097 -15.261 -16.546 1.00 0.00 H new ATOM 0 HG1 THR A 8 -11.814 -16.533 -15.584 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.578 -16.998 -14.874 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.466 -15.615 -14.751 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.786 -15.802 -13.573 1.00 0.00 H new ATOM 80 N GLY A 9 -9.900 -13.779 -12.787 1.00 0.00 N ATOM 81 CA GLY A 9 -10.223 -13.622 -11.381 1.00 0.00 C ATOM 82 C GLY A 9 -9.725 -12.307 -10.814 1.00 0.00 C ATOM 83 O GLY A 9 -8.730 -11.758 -11.287 1.00 0.00 O ATOM 0 H GLY A 9 -8.980 -14.177 -12.973 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.303 -13.684 -11.251 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.786 -14.446 -10.817 1.00 0.00 H new ATOM 87 N GLU A 10 -10.419 -11.801 -9.800 1.00 0.00 N ATOM 88 CA GLU A 10 -10.042 -10.540 -9.171 1.00 0.00 C ATOM 89 C GLU A 10 -9.476 -10.777 -7.774 1.00 0.00 C ATOM 90 O GLU A 10 -10.096 -11.444 -6.945 1.00 0.00 O ATOM 91 CB GLU A 10 -11.249 -9.603 -9.092 1.00 0.00 C ATOM 92 CG GLU A 10 -11.674 -9.044 -10.440 1.00 0.00 C ATOM 93 CD GLU A 10 -12.558 -10.001 -11.216 1.00 0.00 C ATOM 94 OE1 GLU A 10 -13.474 -10.590 -10.605 1.00 0.00 O ATOM 95 OE2 GLU A 10 -12.334 -10.159 -12.434 1.00 0.00 O ATOM 0 H GLU A 10 -11.244 -12.244 -9.397 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.269 -10.075 -9.783 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.088 -10.141 -8.650 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.013 -8.776 -8.423 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.207 -8.105 -10.288 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.787 -8.815 -11.030 1.00 0.00 H new ATOM 102 N LYS A 11 -8.293 -10.227 -7.520 1.00 0.00 N ATOM 103 CA LYS A 11 -7.642 -10.377 -6.224 1.00 0.00 C ATOM 104 C LYS A 11 -8.589 -9.994 -5.092 1.00 0.00 C ATOM 105 O LYS A 11 -9.502 -9.185 -5.261 1.00 0.00 O ATOM 106 CB LYS A 11 -6.380 -9.513 -6.162 1.00 0.00 C ATOM 107 CG LYS A 11 -5.431 -9.739 -7.326 1.00 0.00 C ATOM 108 CD LYS A 11 -4.853 -11.144 -7.311 1.00 0.00 C ATOM 109 CE LYS A 11 -4.525 -11.627 -8.715 1.00 0.00 C ATOM 110 NZ LYS A 11 -3.276 -11.007 -9.237 1.00 0.00 N ATOM 0 H LYS A 11 -7.766 -9.673 -8.195 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.365 -11.424 -6.103 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.670 -8.462 -6.139 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.854 -9.719 -5.230 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.959 -9.572 -8.265 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.621 -9.011 -7.282 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.951 -11.161 -6.699 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.565 -11.827 -6.847 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.417 -12.712 -8.710 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.354 -11.392 -9.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.227 -11.139 -10.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.275 -9.990 -9.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.452 -11.458 -8.791 1.00 0.00 H new ATOM 124 N PRO A 12 -8.368 -10.586 -3.909 1.00 0.00 N ATOM 125 CA PRO A 12 -9.191 -10.320 -2.725 1.00 0.00 C ATOM 126 C PRO A 12 -8.975 -8.915 -2.172 1.00 0.00 C ATOM 127 O PRO A 12 -9.844 -8.362 -1.498 1.00 0.00 O ATOM 128 CB PRO A 12 -8.713 -11.369 -1.718 1.00 0.00 C ATOM 129 CG PRO A 12 -7.320 -11.690 -2.137 1.00 0.00 C ATOM 130 CD PRO A 12 -7.298 -11.560 -3.635 1.00 0.00 C ATOM 0 HA PRO A 12 -10.256 -10.377 -2.948 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.741 -10.981 -0.700 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.347 -12.256 -1.739 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.607 -11.007 -1.676 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.042 -12.698 -1.829 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.331 -11.206 -3.993 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.489 -12.515 -4.124 1.00 0.00 H new ATOM 138 N TYR A 13 -7.812 -8.342 -2.463 1.00 0.00 N ATOM 139 CA TYR A 13 -7.482 -7.002 -1.994 1.00 0.00 C ATOM 140 C TYR A 13 -7.295 -6.044 -3.167 1.00 0.00 C ATOM 141 O TYR A 13 -6.327 -6.148 -3.921 1.00 0.00 O ATOM 142 CB TYR A 13 -6.212 -7.036 -1.142 1.00 0.00 C ATOM 143 CG TYR A 13 -6.023 -8.332 -0.388 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.096 -8.963 0.230 1.00 0.00 C ATOM 145 CD2 TYR A 13 -4.771 -8.928 -0.295 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.928 -10.147 0.920 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.594 -10.114 0.393 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.675 -10.719 0.999 1.00 0.00 C ATOM 149 OH TYR A 13 -5.503 -11.899 1.685 1.00 0.00 O ATOM 0 H TYR A 13 -7.082 -8.785 -3.021 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.312 -6.644 -1.385 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.348 -6.871 -1.786 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.241 -6.212 -0.429 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.079 -8.519 0.169 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.922 -8.457 -0.768 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.773 -10.623 1.395 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.614 -10.564 0.456 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.561 -12.167 1.644 1.00 0.00 H new ATOM 159 N LYS A 14 -8.230 -5.111 -3.315 1.00 0.00 N ATOM 160 CA LYS A 14 -8.170 -4.132 -4.394 1.00 0.00 C ATOM 161 C LYS A 14 -8.137 -2.712 -3.839 1.00 0.00 C ATOM 162 O LYS A 14 -8.889 -2.374 -2.924 1.00 0.00 O ATOM 163 CB LYS A 14 -9.371 -4.299 -5.328 1.00 0.00 C ATOM 164 CG LYS A 14 -9.514 -3.176 -6.341 1.00 0.00 C ATOM 165 CD LYS A 14 -10.952 -3.024 -6.806 1.00 0.00 C ATOM 166 CE LYS A 14 -11.029 -2.357 -8.171 1.00 0.00 C ATOM 167 NZ LYS A 14 -12.382 -1.793 -8.437 1.00 0.00 N ATOM 0 H LYS A 14 -9.038 -5.012 -2.701 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.253 -4.304 -4.957 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.279 -5.246 -5.859 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.281 -4.356 -4.730 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.173 -2.240 -5.898 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.872 -3.375 -7.199 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.426 -4.004 -6.852 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.510 -2.433 -6.079 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.286 -1.562 -8.229 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.780 -3.083 -8.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.394 -1.347 -9.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.088 -2.556 -8.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.610 -1.082 -7.713 1.00 0.00 H new ATOM 181 N CYS A 15 -7.262 -1.883 -4.398 1.00 0.00 N ATOM 182 CA CYS A 15 -7.132 -0.499 -3.961 1.00 0.00 C ATOM 183 C CYS A 15 -8.463 0.237 -4.079 1.00 0.00 C ATOM 184 O CYS A 15 -9.465 -0.338 -4.504 1.00 0.00 O ATOM 185 CB CYS A 15 -6.064 0.221 -4.787 1.00 0.00 C ATOM 186 SG CYS A 15 -5.159 1.510 -3.872 1.00 0.00 S ATOM 0 H CYS A 15 -6.632 -2.146 -5.156 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.831 -0.503 -2.913 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.350 -0.514 -5.158 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.538 0.674 -5.658 1.00 0.00 H new ATOM 191 N GLN A 16 -8.465 1.511 -3.698 1.00 0.00 N ATOM 192 CA GLN A 16 -9.674 2.324 -3.761 1.00 0.00 C ATOM 193 C GLN A 16 -9.395 3.661 -4.442 1.00 0.00 C ATOM 194 O GLN A 16 -10.268 4.229 -5.098 1.00 0.00 O ATOM 195 CB GLN A 16 -10.229 2.560 -2.356 1.00 0.00 C ATOM 196 CG GLN A 16 -10.441 1.280 -1.563 1.00 0.00 C ATOM 197 CD GLN A 16 -11.664 0.509 -2.016 1.00 0.00 C ATOM 198 OE1 GLN A 16 -12.755 1.067 -2.136 1.00 0.00 O ATOM 199 NE2 GLN A 16 -11.489 -0.783 -2.271 1.00 0.00 N ATOM 0 H GLN A 16 -7.644 2.002 -3.343 1.00 0.00 H new ATOM 0 HA GLN A 16 -10.415 1.784 -4.350 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -9.545 3.208 -1.808 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.178 3.091 -2.433 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -9.560 0.646 -1.661 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -10.542 1.525 -0.506 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -10.567 -1.205 -2.158 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -12.276 -1.353 -2.580 1.00 0.00 H new ATOM 208 N VAL A 17 -8.173 4.158 -4.280 1.00 0.00 N ATOM 209 CA VAL A 17 -7.779 5.427 -4.879 1.00 0.00 C ATOM 210 C VAL A 17 -7.601 5.292 -6.387 1.00 0.00 C ATOM 211 O VAL A 17 -8.030 6.154 -7.155 1.00 0.00 O ATOM 212 CB VAL A 17 -6.470 5.956 -4.264 1.00 0.00 C ATOM 213 CG1 VAL A 17 -6.683 6.347 -2.810 1.00 0.00 C ATOM 214 CG2 VAL A 17 -5.365 4.918 -4.390 1.00 0.00 C ATOM 0 H VAL A 17 -7.439 3.701 -3.739 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.581 6.136 -4.673 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.164 6.847 -4.813 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.747 6.718 -2.392 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.442 7.127 -2.750 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.013 5.476 -2.244 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.447 5.308 -3.950 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.659 4.008 -3.867 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.196 4.693 -5.443 1.00 0.00 H new ATOM 224 N CYS A 18 -6.965 4.203 -6.807 1.00 0.00 N ATOM 225 CA CYS A 18 -6.730 3.952 -8.223 1.00 0.00 C ATOM 226 C CYS A 18 -7.519 2.736 -8.700 1.00 0.00 C ATOM 227 O CYS A 18 -7.963 2.681 -9.846 1.00 0.00 O ATOM 228 CB CYS A 18 -5.237 3.738 -8.483 1.00 0.00 C ATOM 229 SG CYS A 18 -4.557 2.231 -7.719 1.00 0.00 S ATOM 0 H CYS A 18 -6.603 3.480 -6.185 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.069 4.824 -8.781 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.069 3.694 -9.559 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.687 4.602 -8.110 1.00 0.00 H new ATOM 234 N GLY A 19 -7.690 1.763 -7.810 1.00 0.00 N ATOM 235 CA GLY A 19 -8.426 0.561 -8.157 1.00 0.00 C ATOM 236 C GLY A 19 -7.513 -0.609 -8.466 1.00 0.00 C ATOM 237 O GLY A 19 -7.906 -1.547 -9.160 1.00 0.00 O ATOM 0 H GLY A 19 -7.332 1.786 -6.855 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.088 0.294 -7.333 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.058 0.763 -9.022 1.00 0.00 H new ATOM 241 N LYS A 20 -6.289 -0.555 -7.951 1.00 0.00 N ATOM 242 CA LYS A 20 -5.316 -1.617 -8.175 1.00 0.00 C ATOM 243 C LYS A 20 -5.747 -2.904 -7.478 1.00 0.00 C ATOM 244 O LYS A 20 -6.758 -2.934 -6.778 1.00 0.00 O ATOM 245 CB LYS A 20 -3.937 -1.188 -7.670 1.00 0.00 C ATOM 246 CG LYS A 20 -3.103 -0.470 -8.716 1.00 0.00 C ATOM 247 CD LYS A 20 -2.535 -1.439 -9.739 1.00 0.00 C ATOM 248 CE LYS A 20 -1.368 -0.827 -10.499 1.00 0.00 C ATOM 249 NZ LYS A 20 -1.826 0.148 -11.527 1.00 0.00 N ATOM 0 H LYS A 20 -5.947 0.214 -7.375 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.261 -1.806 -9.247 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.063 -0.535 -6.806 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.395 -2.069 -7.327 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.716 0.276 -9.222 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.288 0.065 -8.228 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.206 -2.349 -9.237 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.317 -1.728 -10.442 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.699 -0.328 -9.797 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.793 -1.618 -10.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.001 0.543 -12.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.444 -0.333 -12.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.353 0.917 -11.066 1.00 0.00 H new ATOM 263 N ALA A 21 -4.971 -3.966 -7.674 1.00 0.00 N ATOM 264 CA ALA A 21 -5.270 -5.254 -7.062 1.00 0.00 C ATOM 265 C ALA A 21 -3.995 -6.049 -6.804 1.00 0.00 C ATOM 266 O ALA A 21 -3.026 -5.949 -7.557 1.00 0.00 O ATOM 267 CB ALA A 21 -6.221 -6.050 -7.944 1.00 0.00 C ATOM 0 H ALA A 21 -4.131 -3.959 -8.252 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.752 -5.068 -6.102 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.435 -7.010 -7.474 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.149 -5.494 -8.073 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.760 -6.217 -8.918 1.00 0.00 H new ATOM 273 N PHE A 22 -4.001 -6.838 -5.734 1.00 0.00 N ATOM 274 CA PHE A 22 -2.843 -7.649 -5.376 1.00 0.00 C ATOM 275 C PHE A 22 -3.269 -8.894 -4.604 1.00 0.00 C ATOM 276 O PHE A 22 -3.964 -8.802 -3.592 1.00 0.00 O ATOM 277 CB PHE A 22 -1.858 -6.828 -4.540 1.00 0.00 C ATOM 278 CG PHE A 22 -1.642 -5.437 -5.063 1.00 0.00 C ATOM 279 CD1 PHE A 22 -2.596 -4.452 -4.863 1.00 0.00 C ATOM 280 CD2 PHE A 22 -0.485 -5.114 -5.754 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.400 -3.171 -5.344 1.00 0.00 C ATOM 282 CE2 PHE A 22 -0.284 -3.834 -6.236 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.242 -2.862 -6.030 1.00 0.00 C ATOM 0 H PHE A 22 -4.795 -6.933 -5.100 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.352 -7.964 -6.297 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.224 -6.769 -3.515 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.901 -7.348 -4.507 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.503 -4.688 -4.325 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.268 -5.871 -5.918 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.152 -2.412 -5.183 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.622 -3.595 -6.773 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.086 -1.861 -6.405 1.00 0.00 H new ATOM 293 N ARG A 23 -2.848 -10.057 -5.089 1.00 0.00 N ATOM 294 CA ARG A 23 -3.187 -11.321 -4.446 1.00 0.00 C ATOM 295 C ARG A 23 -2.730 -11.330 -2.991 1.00 0.00 C ATOM 296 O ARG A 23 -3.310 -12.019 -2.151 1.00 0.00 O ATOM 297 CB ARG A 23 -2.547 -12.488 -5.200 1.00 0.00 C ATOM 298 CG ARG A 23 -1.245 -12.125 -5.895 1.00 0.00 C ATOM 299 CD ARG A 23 -0.306 -13.318 -5.978 1.00 0.00 C ATOM 300 NE ARG A 23 1.096 -12.910 -5.992 1.00 0.00 N ATOM 301 CZ ARG A 23 2.103 -13.730 -5.710 1.00 0.00 C ATOM 302 NH1 ARG A 23 1.863 -14.995 -5.394 1.00 0.00 N ATOM 303 NH2 ARG A 23 3.352 -13.285 -5.745 1.00 0.00 N ATOM 0 H ARG A 23 -2.271 -10.151 -5.925 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.271 -11.433 -4.469 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.360 -13.303 -4.500 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.253 -12.861 -5.942 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.457 -11.757 -6.899 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.757 -11.314 -5.355 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.483 -13.979 -5.129 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.526 -13.891 -6.879 1.00 0.00 H new ATOM 0 HE ARG A 23 1.314 -11.943 -6.231 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.904 -15.341 -5.367 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.638 -15.622 -5.178 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.540 -12.313 -5.989 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.124 -13.915 -5.528 1.00 0.00 H new ATOM 317 N VAL A 24 -1.686 -10.561 -2.698 1.00 0.00 N ATOM 318 CA VAL A 24 -1.152 -10.480 -1.344 1.00 0.00 C ATOM 319 C VAL A 24 -1.453 -9.124 -0.715 1.00 0.00 C ATOM 320 O VAL A 24 -1.837 -8.180 -1.404 1.00 0.00 O ATOM 321 CB VAL A 24 0.371 -10.715 -1.327 1.00 0.00 C ATOM 322 CG1 VAL A 24 0.742 -11.880 -2.231 1.00 0.00 C ATOM 323 CG2 VAL A 24 1.109 -9.451 -1.742 1.00 0.00 C ATOM 0 H VAL A 24 -1.193 -9.985 -3.381 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.640 -11.263 -0.763 1.00 0.00 H new ATOM 0 HB VAL A 24 0.671 -10.966 -0.310 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.821 -12.031 -2.206 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.241 -12.784 -1.884 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.430 -11.662 -3.252 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.183 -9.635 -1.725 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.806 -9.167 -2.750 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.867 -8.645 -1.050 1.00 0.00 H new ATOM 333 N SER A 25 -1.275 -9.036 0.599 1.00 0.00 N ATOM 334 CA SER A 25 -1.531 -7.796 1.323 1.00 0.00 C ATOM 335 C SER A 25 -0.312 -6.879 1.278 1.00 0.00 C ATOM 336 O SER A 25 -0.426 -5.692 0.972 1.00 0.00 O ATOM 337 CB SER A 25 -1.903 -8.097 2.777 1.00 0.00 C ATOM 338 OG SER A 25 -1.717 -6.956 3.597 1.00 0.00 O ATOM 0 H SER A 25 -0.955 -9.808 1.184 1.00 0.00 H new ATOM 0 HA SER A 25 -2.365 -7.287 0.839 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.942 -8.422 2.830 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.293 -8.920 3.149 1.00 0.00 H new ATOM 0 HG SER A 25 -1.963 -7.173 4.520 1.00 0.00 H new ATOM 344 N SER A 26 0.854 -7.438 1.585 1.00 0.00 N ATOM 345 CA SER A 26 2.094 -6.671 1.583 1.00 0.00 C ATOM 346 C SER A 26 2.179 -5.779 0.349 1.00 0.00 C ATOM 347 O SER A 26 2.053 -4.557 0.442 1.00 0.00 O ATOM 348 CB SER A 26 3.300 -7.611 1.631 1.00 0.00 C ATOM 349 OG SER A 26 4.393 -7.005 2.298 1.00 0.00 O ATOM 0 H SER A 26 0.966 -8.420 1.838 1.00 0.00 H new ATOM 0 HA SER A 26 2.101 -6.037 2.469 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.025 -8.534 2.141 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.594 -7.882 0.617 1.00 0.00 H new ATOM 0 HG SER A 26 5.150 -7.627 2.317 1.00 0.00 H new ATOM 355 N HIS A 27 2.393 -6.398 -0.808 1.00 0.00 N ATOM 356 CA HIS A 27 2.494 -5.661 -2.062 1.00 0.00 C ATOM 357 C HIS A 27 1.479 -4.523 -2.107 1.00 0.00 C ATOM 358 O HIS A 27 1.843 -3.358 -2.274 1.00 0.00 O ATOM 359 CB HIS A 27 2.278 -6.600 -3.249 1.00 0.00 C ATOM 360 CG HIS A 27 3.452 -7.486 -3.534 1.00 0.00 C ATOM 361 ND1 HIS A 27 3.648 -8.108 -4.748 1.00 0.00 N ATOM 362 CD2 HIS A 27 4.495 -7.851 -2.753 1.00 0.00 C ATOM 363 CE1 HIS A 27 4.761 -8.819 -4.702 1.00 0.00 C ATOM 364 NE2 HIS A 27 5.294 -8.679 -3.502 1.00 0.00 N ATOM 0 H HIS A 27 2.500 -7.408 -0.903 1.00 0.00 H new ATOM 0 HA HIS A 27 3.495 -5.234 -2.124 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.403 -7.221 -3.056 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.058 -6.006 -4.136 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.667 -7.548 -1.731 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.166 -9.413 -5.508 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.159 -9.115 -3.183 1.00 0.00 H new ATOM 372 N LEU A 28 0.205 -4.867 -1.959 1.00 0.00 N ATOM 373 CA LEU A 28 -0.864 -3.875 -1.983 1.00 0.00 C ATOM 374 C LEU A 28 -0.591 -2.755 -0.984 1.00 0.00 C ATOM 375 O LEU A 28 -0.822 -1.581 -1.272 1.00 0.00 O ATOM 376 CB LEU A 28 -2.208 -4.536 -1.671 1.00 0.00 C ATOM 377 CG LEU A 28 -3.324 -3.600 -1.206 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.553 -2.494 -2.225 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.608 -4.380 -0.965 1.00 0.00 C ATOM 0 H LEU A 28 -0.113 -5.826 -1.821 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.902 -3.443 -2.983 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.549 -5.060 -2.564 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.049 -5.290 -0.900 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.019 -3.141 -0.265 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.351 -1.838 -1.877 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.636 -1.917 -2.348 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.836 -2.933 -3.181 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.391 -3.698 -0.635 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.917 -4.867 -1.890 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.437 -5.135 -0.197 1.00 0.00 H new ATOM 391 N VAL A 29 -0.095 -3.127 0.192 1.00 0.00 N ATOM 392 CA VAL A 29 0.214 -2.154 1.234 1.00 0.00 C ATOM 393 C VAL A 29 1.273 -1.164 0.764 1.00 0.00 C ATOM 394 O VAL A 29 1.093 0.049 0.870 1.00 0.00 O ATOM 395 CB VAL A 29 0.707 -2.845 2.519 1.00 0.00 C ATOM 396 CG1 VAL A 29 1.086 -1.812 3.569 1.00 0.00 C ATOM 397 CG2 VAL A 29 -0.354 -3.796 3.053 1.00 0.00 C ATOM 0 H VAL A 29 0.101 -4.095 0.447 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.710 -1.618 1.451 1.00 0.00 H new ATOM 0 HB VAL A 29 1.597 -3.427 2.279 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.432 -2.319 4.470 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.882 -1.175 3.182 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.216 -1.200 3.808 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.011 -4.276 3.961 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.263 -3.238 3.278 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.571 -4.557 2.303 1.00 0.00 H new ATOM 407 N GLN A 30 2.378 -1.689 0.245 1.00 0.00 N ATOM 408 CA GLN A 30 3.467 -0.851 -0.241 1.00 0.00 C ATOM 409 C GLN A 30 2.999 0.039 -1.388 1.00 0.00 C ATOM 410 O GLN A 30 3.518 1.138 -1.587 1.00 0.00 O ATOM 411 CB GLN A 30 4.641 -1.717 -0.700 1.00 0.00 C ATOM 412 CG GLN A 30 5.234 -2.573 0.408 1.00 0.00 C ATOM 413 CD GLN A 30 5.551 -1.774 1.657 1.00 0.00 C ATOM 414 OE1 GLN A 30 6.699 -1.398 1.893 1.00 0.00 O ATOM 415 NE2 GLN A 30 4.531 -1.511 2.465 1.00 0.00 N ATOM 0 H GLN A 30 2.543 -2.691 0.150 1.00 0.00 H new ATOM 0 HA GLN A 30 3.794 -0.214 0.580 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.309 -2.365 -1.511 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.420 -1.072 -1.107 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.535 -3.371 0.659 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.145 -3.050 0.046 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.595 -1.843 2.230 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.683 -0.977 3.321 1.00 0.00 H new ATOM 424 N HIS A 31 2.015 -0.443 -2.141 1.00 0.00 N ATOM 425 CA HIS A 31 1.476 0.310 -3.268 1.00 0.00 C ATOM 426 C HIS A 31 0.570 1.438 -2.785 1.00 0.00 C ATOM 427 O HIS A 31 0.363 2.427 -3.489 1.00 0.00 O ATOM 428 CB HIS A 31 0.701 -0.618 -4.204 1.00 0.00 C ATOM 429 CG HIS A 31 -0.410 0.065 -4.940 1.00 0.00 C ATOM 430 ND1 HIS A 31 -0.204 0.854 -6.052 1.00 0.00 N ATOM 431 CD2 HIS A 31 -1.746 0.073 -4.718 1.00 0.00 C ATOM 432 CE1 HIS A 31 -1.363 1.319 -6.481 1.00 0.00 C ATOM 433 NE2 HIS A 31 -2.315 0.859 -5.689 1.00 0.00 N ATOM 0 H HIS A 31 1.575 -1.351 -1.991 1.00 0.00 H new ATOM 0 HA HIS A 31 2.312 0.748 -3.813 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.392 -1.051 -4.927 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.288 -1.443 -3.624 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.703 1.048 -6.477 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.267 -0.443 -3.925 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.508 1.965 -7.334 1.00 0.00 H new ATOM 441 N HIS A 32 0.030 1.282 -1.580 1.00 0.00 N ATOM 442 CA HIS A 32 -0.855 2.288 -1.003 1.00 0.00 C ATOM 443 C HIS A 32 -0.085 3.562 -0.671 1.00 0.00 C ATOM 444 O HIS A 32 -0.664 4.547 -0.211 1.00 0.00 O ATOM 445 CB HIS A 32 -1.529 1.742 0.256 1.00 0.00 C ATOM 446 CG HIS A 32 -2.763 0.941 -0.025 1.00 0.00 C ATOM 447 ND1 HIS A 32 -3.802 1.408 -0.802 1.00 0.00 N ATOM 448 CD2 HIS A 32 -3.121 -0.303 0.371 1.00 0.00 C ATOM 449 CE1 HIS A 32 -4.746 0.486 -0.871 1.00 0.00 C ATOM 450 NE2 HIS A 32 -4.357 -0.562 -0.167 1.00 0.00 N ATOM 0 H HIS A 32 0.190 0.469 -0.985 1.00 0.00 H new ATOM 0 HA HIS A 32 -1.621 2.529 -1.740 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.817 1.120 0.798 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.787 2.575 0.910 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -3.836 2.322 -1.253 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.542 -0.968 0.994 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.677 0.574 -1.411 1.00 0.00 H new ATOM 458 N SER A 33 1.223 3.536 -0.905 1.00 0.00 N ATOM 459 CA SER A 33 2.073 4.688 -0.626 1.00 0.00 C ATOM 460 C SER A 33 2.641 5.270 -1.917 1.00 0.00 C ATOM 461 O SER A 33 3.529 6.122 -1.890 1.00 0.00 O ATOM 462 CB SER A 33 3.214 4.291 0.312 1.00 0.00 C ATOM 463 OG SER A 33 2.717 3.673 1.487 1.00 0.00 O ATOM 0 H SER A 33 1.717 2.730 -1.287 1.00 0.00 H new ATOM 0 HA SER A 33 1.462 5.450 -0.142 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.891 3.609 -0.202 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.793 5.175 0.579 1.00 0.00 H new ATOM 0 HG SER A 33 3.466 3.427 2.069 1.00 0.00 H new ATOM 469 N VAL A 34 2.121 4.803 -3.048 1.00 0.00 N ATOM 470 CA VAL A 34 2.573 5.277 -4.351 1.00 0.00 C ATOM 471 C VAL A 34 1.832 6.543 -4.763 1.00 0.00 C ATOM 472 O VAL A 34 2.395 7.420 -5.420 1.00 0.00 O ATOM 473 CB VAL A 34 2.378 4.203 -5.438 1.00 0.00 C ATOM 474 CG1 VAL A 34 2.854 2.847 -4.941 1.00 0.00 C ATOM 475 CG2 VAL A 34 0.920 4.141 -5.867 1.00 0.00 C ATOM 0 H VAL A 34 1.386 4.097 -3.088 1.00 0.00 H new ATOM 0 HA VAL A 34 3.636 5.497 -4.256 1.00 0.00 H new ATOM 0 HB VAL A 34 2.978 4.475 -6.306 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.708 2.101 -5.723 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.912 2.904 -4.687 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.283 2.563 -4.057 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.799 3.377 -6.635 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.298 3.892 -5.007 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.617 5.109 -6.266 1.00 0.00 H new ATOM 485 N HIS A 35 0.564 6.634 -4.373 1.00 0.00 N ATOM 486 CA HIS A 35 -0.256 7.795 -4.702 1.00 0.00 C ATOM 487 C HIS A 35 0.125 8.991 -3.835 1.00 0.00 C ATOM 488 O HIS A 35 0.450 10.062 -4.347 1.00 0.00 O ATOM 489 CB HIS A 35 -1.738 7.467 -4.517 1.00 0.00 C ATOM 490 CG HIS A 35 -2.110 6.092 -4.981 1.00 0.00 C ATOM 491 ND1 HIS A 35 -2.066 5.707 -6.304 1.00 0.00 N ATOM 492 CD2 HIS A 35 -2.532 5.008 -4.288 1.00 0.00 C ATOM 493 CE1 HIS A 35 -2.447 4.446 -6.405 1.00 0.00 C ATOM 494 NE2 HIS A 35 -2.735 3.999 -5.196 1.00 0.00 N ATOM 0 H HIS A 35 0.082 5.918 -3.829 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.076 8.053 -5.746 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.995 7.568 -3.463 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.334 8.199 -5.062 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -1.784 6.302 -7.083 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.681 4.948 -3.220 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.512 3.877 -7.321 1.00 0.00 H new ATOM 502 N SER A 36 0.080 8.801 -2.520 1.00 0.00 N ATOM 503 CA SER A 36 0.416 9.866 -1.582 1.00 0.00 C ATOM 504 C SER A 36 1.926 9.965 -1.390 1.00 0.00 C ATOM 505 O SER A 36 2.411 10.141 -0.273 1.00 0.00 O ATOM 506 CB SER A 36 -0.266 9.621 -0.235 1.00 0.00 C ATOM 507 OG SER A 36 -0.149 10.754 0.609 1.00 0.00 O ATOM 0 H SER A 36 -0.186 7.920 -2.080 1.00 0.00 H new ATOM 0 HA SER A 36 0.058 10.808 -1.997 1.00 0.00 H new ATOM 0 HB2 SER A 36 -1.319 9.389 -0.394 1.00 0.00 H new ATOM 0 HB3 SER A 36 0.182 8.754 0.251 1.00 0.00 H new ATOM 0 HG SER A 36 0.798 10.967 0.742 1.00 0.00 H new ATOM 513 N GLY A 37 2.665 9.850 -2.489 1.00 0.00 N ATOM 514 CA GLY A 37 4.113 9.928 -2.421 1.00 0.00 C ATOM 515 C GLY A 37 4.696 10.824 -3.496 1.00 0.00 C ATOM 516 O GLY A 37 4.947 12.005 -3.258 1.00 0.00 O ATOM 0 H GLY A 37 2.287 9.704 -3.425 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.408 10.302 -1.441 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.533 8.927 -2.519 1.00 0.00 H new ATOM 520 N GLU A 38 4.913 10.262 -4.680 1.00 0.00 N ATOM 521 CA GLU A 38 5.473 11.018 -5.794 1.00 0.00 C ATOM 522 C GLU A 38 4.641 12.266 -6.077 1.00 0.00 C ATOM 523 O GLU A 38 3.510 12.176 -6.554 1.00 0.00 O ATOM 524 CB GLU A 38 5.544 10.145 -7.048 1.00 0.00 C ATOM 525 CG GLU A 38 6.575 10.618 -8.060 1.00 0.00 C ATOM 526 CD GLU A 38 6.784 9.624 -9.187 1.00 0.00 C ATOM 527 OE1 GLU A 38 5.827 9.389 -9.955 1.00 0.00 O ATOM 528 OE2 GLU A 38 7.903 9.082 -9.300 1.00 0.00 O ATOM 0 H GLU A 38 4.710 9.285 -4.893 1.00 0.00 H new ATOM 0 HA GLU A 38 6.481 11.328 -5.519 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.777 9.121 -6.755 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.563 10.125 -7.523 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.257 11.574 -8.477 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.524 10.791 -7.553 1.00 0.00 H new ATOM 535 N ARG A 39 5.209 13.430 -5.777 1.00 0.00 N ATOM 536 CA ARG A 39 4.520 14.695 -5.997 1.00 0.00 C ATOM 537 C ARG A 39 4.839 15.255 -7.380 1.00 0.00 C ATOM 538 O ARG A 39 5.906 15.013 -7.944 1.00 0.00 O ATOM 539 CB ARG A 39 4.916 15.709 -4.921 1.00 0.00 C ATOM 540 CG ARG A 39 6.389 16.081 -4.947 1.00 0.00 C ATOM 541 CD ARG A 39 6.871 16.543 -3.581 1.00 0.00 C ATOM 542 NE ARG A 39 6.228 17.786 -3.165 1.00 0.00 N ATOM 543 CZ ARG A 39 6.717 18.589 -2.227 1.00 0.00 C ATOM 544 NH1 ARG A 39 7.850 18.281 -1.611 1.00 0.00 N ATOM 545 NH2 ARG A 39 6.074 19.703 -1.904 1.00 0.00 N ATOM 0 H ARG A 39 6.144 13.522 -5.381 1.00 0.00 H new ATOM 0 HA ARG A 39 3.447 14.511 -5.937 1.00 0.00 H new ATOM 0 HB2 ARG A 39 4.320 16.612 -5.048 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.670 15.300 -3.941 1.00 0.00 H new ATOM 0 HG2 ARG A 39 6.977 15.222 -5.270 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.553 16.872 -5.679 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.669 15.766 -2.844 1.00 0.00 H new ATOM 0 HD3 ARG A 39 7.951 16.685 -3.607 1.00 0.00 H new ATOM 0 HE ARG A 39 5.355 18.052 -3.620 1.00 0.00 H new ATOM 0 HH11 ARG A 39 8.348 17.426 -1.857 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.223 18.899 -0.891 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.203 19.944 -2.376 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.451 20.319 -1.183 1.00 0.00 H new ATOM 559 N PRO A 40 3.891 16.020 -7.942 1.00 0.00 N ATOM 560 CA PRO A 40 4.048 16.630 -9.266 1.00 0.00 C ATOM 561 C PRO A 40 5.090 17.744 -9.272 1.00 0.00 C ATOM 562 O PRO A 40 5.076 18.624 -8.411 1.00 0.00 O ATOM 563 CB PRO A 40 2.657 17.197 -9.562 1.00 0.00 C ATOM 564 CG PRO A 40 2.050 17.429 -8.222 1.00 0.00 C ATOM 565 CD PRO A 40 2.594 16.350 -7.327 1.00 0.00 C ATOM 0 HA PRO A 40 4.397 15.911 -10.007 1.00 0.00 H new ATOM 0 HB2 PRO A 40 2.720 18.123 -10.134 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.062 16.499 -10.151 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.309 18.418 -7.843 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.962 17.382 -8.273 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.713 16.700 -6.302 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.933 15.484 -7.294 1.00 0.00 H new ATOM 573 N SER A 41 5.992 17.699 -10.247 1.00 0.00 N ATOM 574 CA SER A 41 7.043 18.703 -10.362 1.00 0.00 C ATOM 575 C SER A 41 6.568 19.893 -11.190 1.00 0.00 C ATOM 576 O SER A 41 7.304 20.413 -12.029 1.00 0.00 O ATOM 577 CB SER A 41 8.293 18.092 -10.997 1.00 0.00 C ATOM 578 OG SER A 41 8.789 17.018 -10.216 1.00 0.00 O ATOM 0 H SER A 41 6.016 16.978 -10.968 1.00 0.00 H new ATOM 0 HA SER A 41 7.288 19.054 -9.360 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.059 17.738 -12.001 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.063 18.857 -11.100 1.00 0.00 H new ATOM 0 HG SER A 41 9.587 16.643 -10.644 1.00 0.00 H new ATOM 584 N GLY A 42 5.333 20.320 -10.948 1.00 0.00 N ATOM 585 CA GLY A 42 4.780 21.446 -11.679 1.00 0.00 C ATOM 586 C GLY A 42 4.644 21.164 -13.162 1.00 0.00 C ATOM 587 O GLY A 42 5.393 21.690 -13.986 1.00 0.00 O ATOM 0 H GLY A 42 4.705 19.907 -10.259 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.802 21.696 -11.269 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.419 22.318 -11.535 1.00 0.00 H new ATOM 591 N PRO A 43 3.671 20.314 -13.520 1.00 0.00 N ATOM 592 CA PRO A 43 3.418 19.943 -14.916 1.00 0.00 C ATOM 593 C PRO A 43 2.842 21.098 -15.727 1.00 0.00 C ATOM 594 O PRO A 43 2.523 20.943 -16.906 1.00 0.00 O ATOM 595 CB PRO A 43 2.396 18.809 -14.801 1.00 0.00 C ATOM 596 CG PRO A 43 1.708 19.048 -13.502 1.00 0.00 C ATOM 597 CD PRO A 43 2.741 19.650 -12.591 1.00 0.00 C ATOM 0 HA PRO A 43 4.334 19.660 -15.435 1.00 0.00 H new ATOM 0 HB2 PRO A 43 1.690 18.827 -15.632 1.00 0.00 H new ATOM 0 HB3 PRO A 43 2.883 17.834 -14.817 1.00 0.00 H new ATOM 0 HG2 PRO A 43 0.859 19.720 -13.628 1.00 0.00 H new ATOM 0 HG3 PRO A 43 1.319 18.117 -13.089 1.00 0.00 H new ATOM 0 HD2 PRO A 43 2.296 20.359 -11.893 1.00 0.00 H new ATOM 0 HD3 PRO A 43 3.244 18.888 -11.995 1.00 0.00 H new ATOM 605 N SER A 44 2.712 22.257 -15.089 1.00 0.00 N ATOM 606 CA SER A 44 2.172 23.438 -15.752 1.00 0.00 C ATOM 607 C SER A 44 0.732 23.201 -16.196 1.00 0.00 C ATOM 608 O SER A 44 0.354 23.536 -17.319 1.00 0.00 O ATOM 609 CB SER A 44 3.035 23.812 -16.958 1.00 0.00 C ATOM 610 OG SER A 44 2.652 23.075 -18.107 1.00 0.00 O ATOM 0 H SER A 44 2.973 22.403 -14.114 1.00 0.00 H new ATOM 0 HA SER A 44 2.183 24.262 -15.038 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.942 24.879 -17.159 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.084 23.620 -16.732 1.00 0.00 H new ATOM 0 HG SER A 44 2.734 22.116 -17.923 1.00 0.00 H new ATOM 616 N SER A 45 -0.067 22.621 -15.306 1.00 0.00 N ATOM 617 CA SER A 45 -1.465 22.334 -15.607 1.00 0.00 C ATOM 618 C SER A 45 -2.373 22.819 -14.480 1.00 0.00 C ATOM 619 O SER A 45 -2.262 22.369 -13.341 1.00 0.00 O ATOM 620 CB SER A 45 -1.664 20.833 -15.827 1.00 0.00 C ATOM 621 OG SER A 45 -2.878 20.575 -16.511 1.00 0.00 O ATOM 0 H SER A 45 0.229 22.341 -14.371 1.00 0.00 H new ATOM 0 HA SER A 45 -1.731 22.866 -16.520 1.00 0.00 H new ATOM 0 HB2 SER A 45 -0.828 20.432 -16.400 1.00 0.00 H new ATOM 0 HB3 SER A 45 -1.668 20.319 -14.866 1.00 0.00 H new ATOM 0 HG SER A 45 -2.981 19.609 -16.641 1.00 0.00 H new ATOM 627 N GLY A 46 -3.273 23.741 -14.810 1.00 0.00 N ATOM 628 CA GLY A 46 -4.188 24.273 -13.816 1.00 0.00 C ATOM 629 C GLY A 46 -3.466 24.857 -12.618 1.00 0.00 C ATOM 630 O GLY A 46 -2.328 25.302 -12.762 1.00 0.00 O ATOM 0 H GLY A 46 -3.385 24.129 -15.747 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.809 25.043 -14.273 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -4.858 23.481 -13.482 1.00 0.00 H new TER 634 GLY A 46 HETATM 635 ZN ZN A 201 -3.763 2.378 -5.603 1.00 0.00 ZN