USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 313 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 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 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 18:sc= 0.836 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HE2:sc= -1.48 X(o=-1.5,f=-1.1) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -151:sc= -0.251 (180deg=-1.36!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -170:sc= -0.65 USER MOD Single : A 30 MET CE :methyl 137:sc= -0.544 (180deg=-2.15) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.85) 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 -140: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 -25.207 -17.814 8.646 1.00 0.00 N ATOM 2 CA GLY A 1 -23.908 -17.330 8.215 1.00 0.00 C ATOM 3 C GLY A 1 -22.901 -18.449 8.040 1.00 0.00 C ATOM 4 O GLY A 1 -21.903 -18.513 8.758 1.00 0.00 O ATOM 0 H1 GLY A 1 -25.859 -17.011 8.751 1.00 0.00 H new ATOM 0 H2 GLY A 1 -25.584 -18.476 7.937 1.00 0.00 H new ATOM 0 H3 GLY A 1 -25.110 -18.303 9.559 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -24.018 -16.794 7.272 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -23.529 -16.616 8.946 1.00 0.00 H new ATOM 8 N SER A 2 -23.162 -19.335 7.084 1.00 0.00 N ATOM 9 CA SER A 2 -22.273 -20.460 6.821 1.00 0.00 C ATOM 10 C SER A 2 -20.875 -19.973 6.453 1.00 0.00 C ATOM 11 O SER A 2 -19.893 -20.318 7.111 1.00 0.00 O ATOM 12 CB SER A 2 -22.836 -21.329 5.694 1.00 0.00 C ATOM 13 OG SER A 2 -23.801 -22.242 6.187 1.00 0.00 O ATOM 0 H SER A 2 -23.982 -19.295 6.479 1.00 0.00 H new ATOM 0 HA SER A 2 -22.203 -21.057 7.730 1.00 0.00 H new ATOM 0 HB2 SER A 2 -23.288 -20.694 4.932 1.00 0.00 H new ATOM 0 HB3 SER A 2 -22.025 -21.876 5.213 1.00 0.00 H new ATOM 0 HG SER A 2 -24.146 -22.784 5.447 1.00 0.00 H new ATOM 19 N SER A 3 -20.793 -19.170 5.397 1.00 0.00 N ATOM 20 CA SER A 3 -19.515 -18.638 4.939 1.00 0.00 C ATOM 21 C SER A 3 -19.722 -17.404 4.065 1.00 0.00 C ATOM 22 O SER A 3 -20.584 -17.390 3.187 1.00 0.00 O ATOM 23 CB SER A 3 -18.744 -19.705 4.160 1.00 0.00 C ATOM 24 OG SER A 3 -18.199 -20.679 5.033 1.00 0.00 O ATOM 0 H SER A 3 -21.596 -18.874 4.843 1.00 0.00 H new ATOM 0 HA SER A 3 -18.935 -18.348 5.815 1.00 0.00 H new ATOM 0 HB2 SER A 3 -19.408 -20.186 3.442 1.00 0.00 H new ATOM 0 HB3 SER A 3 -17.943 -19.235 3.589 1.00 0.00 H new ATOM 0 HG SER A 3 -18.655 -20.633 5.899 1.00 0.00 H new ATOM 30 N GLY A 4 -18.925 -16.370 4.314 1.00 0.00 N ATOM 31 CA GLY A 4 -19.036 -15.146 3.542 1.00 0.00 C ATOM 32 C GLY A 4 -20.173 -14.262 4.017 1.00 0.00 C ATOM 33 O GLY A 4 -21.295 -14.362 3.520 1.00 0.00 O ATOM 0 H GLY A 4 -18.205 -16.358 5.036 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -18.099 -14.593 3.606 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -19.188 -15.395 2.492 1.00 0.00 H new ATOM 37 N SER A 5 -19.883 -13.396 4.982 1.00 0.00 N ATOM 38 CA SER A 5 -20.892 -12.495 5.528 1.00 0.00 C ATOM 39 C SER A 5 -21.486 -11.616 4.431 1.00 0.00 C ATOM 40 O SER A 5 -22.704 -11.546 4.269 1.00 0.00 O ATOM 41 CB SER A 5 -20.283 -11.619 6.625 1.00 0.00 C ATOM 42 OG SER A 5 -19.899 -12.398 7.745 1.00 0.00 O ATOM 0 H SER A 5 -18.959 -13.299 5.402 1.00 0.00 H new ATOM 0 HA SER A 5 -21.691 -13.100 5.957 1.00 0.00 H new ATOM 0 HB2 SER A 5 -19.415 -11.089 6.232 1.00 0.00 H new ATOM 0 HB3 SER A 5 -21.005 -10.863 6.934 1.00 0.00 H new ATOM 0 HG SER A 5 -19.511 -11.816 8.431 1.00 0.00 H new ATOM 48 N SER A 6 -20.616 -10.947 3.681 1.00 0.00 N ATOM 49 CA SER A 6 -21.053 -10.069 2.602 1.00 0.00 C ATOM 50 C SER A 6 -20.494 -10.536 1.262 1.00 0.00 C ATOM 51 O SER A 6 -19.449 -11.183 1.204 1.00 0.00 O ATOM 52 CB SER A 6 -20.614 -8.630 2.877 1.00 0.00 C ATOM 53 OG SER A 6 -21.414 -7.707 2.160 1.00 0.00 O ATOM 0 H SER A 6 -19.604 -10.996 3.801 1.00 0.00 H new ATOM 0 HA SER A 6 -22.141 -10.106 2.555 1.00 0.00 H new ATOM 0 HB2 SER A 6 -20.683 -8.423 3.945 1.00 0.00 H new ATOM 0 HB3 SER A 6 -19.568 -8.505 2.595 1.00 0.00 H new ATOM 0 HG SER A 6 -21.114 -6.794 2.354 1.00 0.00 H new ATOM 59 N GLY A 7 -21.199 -10.203 0.185 1.00 0.00 N ATOM 60 CA GLY A 7 -20.759 -10.596 -1.141 1.00 0.00 C ATOM 61 C GLY A 7 -19.575 -9.782 -1.624 1.00 0.00 C ATOM 62 O GLY A 7 -19.688 -9.014 -2.580 1.00 0.00 O ATOM 0 H GLY A 7 -22.067 -9.668 0.207 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -20.491 -11.652 -1.133 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -21.585 -10.482 -1.843 1.00 0.00 H new ATOM 66 N THR A 8 -18.435 -9.947 -0.960 1.00 0.00 N ATOM 67 CA THR A 8 -17.226 -9.219 -1.325 1.00 0.00 C ATOM 68 C THR A 8 -15.995 -10.113 -1.225 1.00 0.00 C ATOM 69 O THR A 8 -15.573 -10.485 -0.131 1.00 0.00 O ATOM 70 CB THR A 8 -17.023 -7.983 -0.430 1.00 0.00 C ATOM 71 OG1 THR A 8 -18.158 -7.115 -0.528 1.00 0.00 O ATOM 72 CG2 THR A 8 -15.765 -7.227 -0.829 1.00 0.00 C ATOM 0 H THR A 8 -18.324 -10.578 -0.167 1.00 0.00 H new ATOM 0 HA THR A 8 -17.352 -8.893 -2.358 1.00 0.00 H new ATOM 0 HB THR A 8 -16.913 -8.322 0.600 1.00 0.00 H new ATOM 0 HG1 THR A 8 -18.022 -6.332 0.046 1.00 0.00 H new ATOM 0 HG21 THR A 8 -15.642 -6.358 -0.183 1.00 0.00 H new ATOM 0 HG22 THR A 8 -14.899 -7.881 -0.726 1.00 0.00 H new ATOM 0 HG23 THR A 8 -15.851 -6.900 -1.865 1.00 0.00 H new ATOM 80 N GLY A 9 -15.422 -10.454 -2.375 1.00 0.00 N ATOM 81 CA GLY A 9 -14.244 -11.302 -2.394 1.00 0.00 C ATOM 82 C GLY A 9 -13.141 -10.782 -1.494 1.00 0.00 C ATOM 83 O GLY A 9 -13.151 -9.616 -1.100 1.00 0.00 O ATOM 0 H GLY A 9 -15.752 -10.158 -3.294 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -14.520 -12.309 -2.081 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -13.870 -11.377 -3.415 1.00 0.00 H new ATOM 87 N GLU A 10 -12.189 -11.649 -1.165 1.00 0.00 N ATOM 88 CA GLU A 10 -11.076 -11.270 -0.303 1.00 0.00 C ATOM 89 C GLU A 10 -9.999 -10.536 -1.095 1.00 0.00 C ATOM 90 O GLU A 10 -8.806 -10.784 -0.920 1.00 0.00 O ATOM 91 CB GLU A 10 -10.477 -12.508 0.367 1.00 0.00 C ATOM 92 CG GLU A 10 -11.471 -13.283 1.216 1.00 0.00 C ATOM 93 CD GLU A 10 -10.923 -14.616 1.686 1.00 0.00 C ATOM 94 OE1 GLU A 10 -10.035 -15.168 1.003 1.00 0.00 O ATOM 95 OE2 GLU A 10 -11.382 -15.107 2.739 1.00 0.00 O ATOM 0 H GLU A 10 -12.166 -12.618 -1.482 1.00 0.00 H new ATOM 0 HA GLU A 10 -11.458 -10.598 0.466 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -10.076 -13.169 -0.402 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.639 -12.202 0.993 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.748 -12.683 2.083 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.381 -13.451 0.640 1.00 0.00 H new ATOM 102 N ARG A 11 -10.429 -9.630 -1.968 1.00 0.00 N ATOM 103 CA ARG A 11 -9.502 -8.861 -2.790 1.00 0.00 C ATOM 104 C ARG A 11 -8.593 -7.997 -1.920 1.00 0.00 C ATOM 105 O ARG A 11 -8.853 -6.810 -1.719 1.00 0.00 O ATOM 106 CB ARG A 11 -10.272 -7.979 -3.775 1.00 0.00 C ATOM 107 CG ARG A 11 -10.813 -8.737 -4.976 1.00 0.00 C ATOM 108 CD ARG A 11 -10.995 -7.821 -6.176 1.00 0.00 C ATOM 109 NE ARG A 11 -11.966 -8.354 -7.128 1.00 0.00 N ATOM 110 CZ ARG A 11 -12.598 -7.608 -8.028 1.00 0.00 C ATOM 111 NH1 ARG A 11 -12.362 -6.305 -8.098 1.00 0.00 N ATOM 112 NH2 ARG A 11 -13.468 -8.166 -8.860 1.00 0.00 N ATOM 0 H ARG A 11 -11.413 -9.411 -2.124 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.882 -9.562 -3.349 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -11.102 -7.504 -3.252 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.617 -7.181 -4.124 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -10.130 -9.546 -5.235 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -11.768 -9.195 -4.719 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -11.322 -6.838 -5.836 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.036 -7.682 -6.675 1.00 0.00 H new ATOM 0 HE ARG A 11 -12.170 -9.353 -7.101 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -11.694 -5.873 -7.460 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -12.849 -5.735 -8.790 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -13.652 -9.168 -8.809 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -13.953 -7.593 -9.551 1.00 0.00 H new ATOM 126 N HIS A 12 -7.526 -8.600 -1.406 1.00 0.00 N ATOM 127 CA HIS A 12 -6.579 -7.886 -0.557 1.00 0.00 C ATOM 128 C HIS A 12 -5.295 -7.574 -1.320 1.00 0.00 C ATOM 129 O HIS A 12 -4.544 -8.478 -1.686 1.00 0.00 O ATOM 130 CB HIS A 12 -6.257 -8.710 0.690 1.00 0.00 C ATOM 131 CG HIS A 12 -5.296 -9.830 0.437 1.00 0.00 C ATOM 132 ND1 HIS A 12 -5.690 -11.073 -0.012 1.00 0.00 N ATOM 133 CD2 HIS A 12 -3.950 -9.889 0.570 1.00 0.00 C ATOM 134 CE1 HIS A 12 -4.628 -11.849 -0.142 1.00 0.00 C ATOM 135 NE2 HIS A 12 -3.560 -11.154 0.205 1.00 0.00 N ATOM 0 H HIS A 12 -7.295 -9.581 -1.562 1.00 0.00 H new ATOM 0 HA HIS A 12 -7.039 -6.946 -0.253 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -5.842 -8.052 1.453 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -7.183 -9.121 1.093 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -6.651 -11.350 -0.212 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -3.303 -9.090 0.901 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -4.633 -12.876 -0.475 1.00 0.00 H new ATOM 143 N TYR A 13 -5.051 -6.290 -1.556 1.00 0.00 N ATOM 144 CA TYR A 13 -3.859 -5.859 -2.278 1.00 0.00 C ATOM 145 C TYR A 13 -2.715 -5.562 -1.314 1.00 0.00 C ATOM 146 O TYR A 13 -2.863 -4.769 -0.385 1.00 0.00 O ATOM 147 CB TYR A 13 -4.168 -4.619 -3.119 1.00 0.00 C ATOM 148 CG TYR A 13 -5.273 -4.831 -4.128 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.585 -5.036 -3.719 1.00 0.00 C ATOM 150 CD2 TYR A 13 -5.006 -4.825 -5.492 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.598 -5.232 -4.637 1.00 0.00 C ATOM 152 CE2 TYR A 13 -6.013 -5.018 -6.418 1.00 0.00 C ATOM 153 CZ TYR A 13 -7.307 -5.221 -5.986 1.00 0.00 C ATOM 154 OH TYR A 13 -8.314 -5.413 -6.904 1.00 0.00 O ATOM 0 H TYR A 13 -5.662 -5.530 -1.258 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.551 -6.670 -2.938 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.446 -3.800 -2.455 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.263 -4.311 -3.643 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.817 -5.042 -2.664 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.994 -4.667 -5.834 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.612 -5.393 -4.301 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.788 -5.010 -7.474 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.942 -5.375 -7.810 1.00 0.00 H new ATOM 164 N GLU A 14 -1.574 -6.204 -1.543 1.00 0.00 N ATOM 165 CA GLU A 14 -0.405 -6.009 -0.695 1.00 0.00 C ATOM 166 C GLU A 14 0.550 -4.990 -1.310 1.00 0.00 C ATOM 167 O GLU A 14 0.538 -4.762 -2.520 1.00 0.00 O ATOM 168 CB GLU A 14 0.323 -7.338 -0.477 1.00 0.00 C ATOM 169 CG GLU A 14 1.053 -7.422 0.852 1.00 0.00 C ATOM 170 CD GLU A 14 1.269 -8.851 1.311 1.00 0.00 C ATOM 171 OE1 GLU A 14 1.333 -9.749 0.446 1.00 0.00 O ATOM 172 OE2 GLU A 14 1.373 -9.071 2.536 1.00 0.00 O ATOM 0 H GLU A 14 -1.435 -6.863 -2.309 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.747 -5.627 0.267 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.399 -8.152 -0.537 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.039 -7.487 -1.285 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.018 -6.923 0.764 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.484 -6.883 1.609 1.00 0.00 H new ATOM 179 N CYS A 15 1.375 -4.377 -0.467 1.00 0.00 N ATOM 180 CA CYS A 15 2.335 -3.381 -0.925 1.00 0.00 C ATOM 181 C CYS A 15 3.666 -4.034 -1.287 1.00 0.00 C ATOM 182 O CYS A 15 4.361 -4.570 -0.423 1.00 0.00 O ATOM 183 CB CYS A 15 2.552 -2.318 0.154 1.00 0.00 C ATOM 184 SG CYS A 15 3.667 -0.967 -0.348 1.00 0.00 S ATOM 0 H CYS A 15 1.397 -4.553 0.537 1.00 0.00 H new ATOM 0 HA CYS A 15 1.930 -2.905 -1.818 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.587 -1.894 0.431 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.957 -2.797 1.045 1.00 0.00 H new ATOM 189 N SER A 16 4.015 -3.983 -2.568 1.00 0.00 N ATOM 190 CA SER A 16 5.260 -4.573 -3.045 1.00 0.00 C ATOM 191 C SER A 16 6.465 -3.877 -2.420 1.00 0.00 C ATOM 192 O SER A 16 7.603 -4.315 -2.585 1.00 0.00 O ATOM 193 CB SER A 16 5.341 -4.484 -4.570 1.00 0.00 C ATOM 194 OG SER A 16 4.543 -5.482 -5.182 1.00 0.00 O ATOM 0 H SER A 16 3.453 -3.539 -3.294 1.00 0.00 H new ATOM 0 HA SER A 16 5.273 -5.622 -2.748 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.011 -3.498 -4.898 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.377 -4.596 -4.889 1.00 0.00 H new ATOM 0 HG SER A 16 4.610 -5.403 -6.156 1.00 0.00 H new ATOM 200 N GLU A 17 6.205 -2.789 -1.700 1.00 0.00 N ATOM 201 CA GLU A 17 7.268 -2.031 -1.051 1.00 0.00 C ATOM 202 C GLU A 17 7.604 -2.626 0.314 1.00 0.00 C ATOM 203 O GLU A 17 8.746 -3.005 0.575 1.00 0.00 O ATOM 204 CB GLU A 17 6.858 -0.566 -0.894 1.00 0.00 C ATOM 205 CG GLU A 17 8.035 0.386 -0.771 1.00 0.00 C ATOM 206 CD GLU A 17 9.151 0.064 -1.746 1.00 0.00 C ATOM 207 OE1 GLU A 17 10.021 -0.763 -1.402 1.00 0.00 O ATOM 208 OE2 GLU A 17 9.153 0.639 -2.855 1.00 0.00 O ATOM 0 H GLU A 17 5.268 -2.414 -1.552 1.00 0.00 H new ATOM 0 HA GLU A 17 8.156 -2.086 -1.681 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.253 -0.273 -1.752 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.228 -0.467 -0.010 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.692 1.406 -0.942 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.424 0.347 0.246 1.00 0.00 H new ATOM 215 N CYS A 18 6.600 -2.703 1.182 1.00 0.00 N ATOM 216 CA CYS A 18 6.787 -3.250 2.521 1.00 0.00 C ATOM 217 C CYS A 18 6.080 -4.594 2.663 1.00 0.00 C ATOM 218 O CYS A 18 6.624 -5.536 3.237 1.00 0.00 O ATOM 219 CB CYS A 18 6.260 -2.271 3.572 1.00 0.00 C ATOM 220 SG CYS A 18 4.518 -1.794 3.337 1.00 0.00 S ATOM 0 H CYS A 18 5.649 -2.394 0.982 1.00 0.00 H new ATOM 0 HA CYS A 18 7.855 -3.403 2.678 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.373 -2.719 4.559 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.877 -1.372 3.557 1.00 0.00 H new ATOM 225 N GLY A 19 4.863 -4.676 2.134 1.00 0.00 N ATOM 226 CA GLY A 19 4.101 -5.908 2.212 1.00 0.00 C ATOM 227 C GLY A 19 2.799 -5.738 2.970 1.00 0.00 C ATOM 228 O GLY A 19 2.207 -6.715 3.430 1.00 0.00 O ATOM 0 H GLY A 19 4.391 -3.910 1.653 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.887 -6.264 1.204 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.704 -6.674 2.699 1.00 0.00 H new ATOM 232 N LYS A 20 2.351 -4.494 3.102 1.00 0.00 N ATOM 233 CA LYS A 20 1.111 -4.198 3.810 1.00 0.00 C ATOM 234 C LYS A 20 -0.099 -4.645 2.996 1.00 0.00 C ATOM 235 O LYS A 20 -0.297 -4.201 1.866 1.00 0.00 O ATOM 236 CB LYS A 20 1.015 -2.700 4.106 1.00 0.00 C ATOM 237 CG LYS A 20 1.625 -2.303 5.440 1.00 0.00 C ATOM 238 CD LYS A 20 0.920 -1.098 6.039 1.00 0.00 C ATOM 239 CE LYS A 20 0.958 -1.129 7.559 1.00 0.00 C ATOM 240 NZ LYS A 20 0.454 -2.422 8.101 1.00 0.00 N ATOM 0 H LYS A 20 2.829 -3.674 2.728 1.00 0.00 H new ATOM 0 HA LYS A 20 1.117 -4.748 4.751 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.514 -2.148 3.309 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.033 -2.402 4.092 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.565 -3.142 6.133 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.683 -2.077 5.305 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.393 -0.183 5.681 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.116 -1.075 5.700 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.980 -0.966 7.900 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.356 -0.311 7.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.036 -2.265 9.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.268 -2.809 7.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.242 -3.096 8.181 1.00 0.00 H new ATOM 254 N ALA A 21 -0.907 -5.524 3.580 1.00 0.00 N ATOM 255 CA ALA A 21 -2.100 -6.027 2.911 1.00 0.00 C ATOM 256 C ALA A 21 -3.321 -5.182 3.256 1.00 0.00 C ATOM 257 O ALA A 21 -3.694 -5.060 4.423 1.00 0.00 O ATOM 258 CB ALA A 21 -2.340 -7.483 3.284 1.00 0.00 C ATOM 0 H ALA A 21 -0.757 -5.902 4.515 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.938 -5.961 1.835 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.234 -7.846 2.777 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.482 -8.083 2.980 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.476 -7.565 4.362 1.00 0.00 H new ATOM 264 N PHE A 22 -3.941 -4.601 2.234 1.00 0.00 N ATOM 265 CA PHE A 22 -5.120 -3.766 2.431 1.00 0.00 C ATOM 266 C PHE A 22 -6.358 -4.420 1.824 1.00 0.00 C ATOM 267 O PHE A 22 -6.252 -5.349 1.023 1.00 0.00 O ATOM 268 CB PHE A 22 -4.903 -2.385 1.808 1.00 0.00 C ATOM 269 CG PHE A 22 -3.684 -1.678 2.328 1.00 0.00 C ATOM 270 CD1 PHE A 22 -2.440 -1.904 1.759 1.00 0.00 C ATOM 271 CD2 PHE A 22 -3.781 -0.788 3.385 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.317 -1.255 2.236 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.661 -0.136 3.866 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.428 -0.369 3.290 1.00 0.00 C ATOM 0 H PHE A 22 -3.647 -4.693 1.262 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.279 -3.653 3.503 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.817 -2.492 0.727 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.781 -1.767 1.999 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.348 -2.595 0.934 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.743 -0.601 3.839 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.353 -1.440 1.785 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.750 0.555 4.691 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.552 0.141 3.663 1.00 0.00 H new ATOM 284 N ALA A 23 -7.530 -3.930 2.213 1.00 0.00 N ATOM 285 CA ALA A 23 -8.788 -4.465 1.707 1.00 0.00 C ATOM 286 C ALA A 23 -9.159 -3.828 0.372 1.00 0.00 C ATOM 287 O ALA A 23 -9.556 -4.518 -0.567 1.00 0.00 O ATOM 288 CB ALA A 23 -9.899 -4.251 2.723 1.00 0.00 C ATOM 0 H ALA A 23 -7.635 -3.163 2.877 1.00 0.00 H new ATOM 0 HA ALA A 23 -8.660 -5.535 1.545 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.833 -4.655 2.332 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.645 -4.760 3.653 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.017 -3.184 2.914 1.00 0.00 H new ATOM 294 N ARG A 24 -9.026 -2.508 0.295 1.00 0.00 N ATOM 295 CA ARG A 24 -9.350 -1.778 -0.925 1.00 0.00 C ATOM 296 C ARG A 24 -8.082 -1.415 -1.693 1.00 0.00 C ATOM 297 O ARG A 24 -7.029 -1.181 -1.100 1.00 0.00 O ATOM 298 CB ARG A 24 -10.138 -0.510 -0.592 1.00 0.00 C ATOM 299 CG ARG A 24 -11.322 -0.753 0.329 1.00 0.00 C ATOM 300 CD ARG A 24 -11.613 0.462 1.196 1.00 0.00 C ATOM 301 NE ARG A 24 -12.931 0.387 1.820 1.00 0.00 N ATOM 302 CZ ARG A 24 -13.607 1.451 2.239 1.00 0.00 C ATOM 303 NH1 ARG A 24 -13.092 2.665 2.101 1.00 0.00 N ATOM 304 NH2 ARG A 24 -14.802 1.301 2.797 1.00 0.00 N ATOM 0 H ARG A 24 -8.696 -1.922 1.062 1.00 0.00 H new ATOM 0 HA ARG A 24 -9.963 -2.424 -1.554 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.468 0.212 -0.125 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.495 -0.061 -1.519 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.203 -0.996 -0.265 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.119 -1.615 0.965 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.850 0.546 1.970 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.551 1.364 0.588 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.356 -0.532 1.941 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.174 2.784 1.672 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.614 3.480 2.424 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.201 0.369 2.904 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.321 2.118 3.119 1.00 0.00 H new ATOM 318 N LYS A 25 -8.191 -1.370 -3.017 1.00 0.00 N ATOM 319 CA LYS A 25 -7.056 -1.036 -3.868 1.00 0.00 C ATOM 320 C LYS A 25 -6.598 0.399 -3.625 1.00 0.00 C ATOM 321 O LYS A 25 -5.450 0.640 -3.254 1.00 0.00 O ATOM 322 CB LYS A 25 -7.424 -1.222 -5.341 1.00 0.00 C ATOM 323 CG LYS A 25 -6.393 -0.656 -6.302 1.00 0.00 C ATOM 324 CD LYS A 25 -5.244 -1.626 -6.524 1.00 0.00 C ATOM 325 CE LYS A 25 -4.226 -1.069 -7.506 1.00 0.00 C ATOM 326 NZ LYS A 25 -4.669 -1.234 -8.918 1.00 0.00 N ATOM 0 H LYS A 25 -9.055 -1.561 -3.524 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.236 -1.709 -3.617 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.552 -2.285 -5.543 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.385 -0.744 -5.530 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.869 -0.431 -7.256 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.006 0.284 -5.909 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.756 -1.837 -5.573 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.633 -2.573 -6.899 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.062 -0.012 -7.298 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.270 -1.574 -7.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.948 -0.842 -9.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.801 -2.245 -9.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.568 -0.731 -9.061 1.00 0.00 H new ATOM 340 N SER A 26 -7.505 1.348 -3.835 1.00 0.00 N ATOM 341 CA SER A 26 -7.193 2.759 -3.642 1.00 0.00 C ATOM 342 C SER A 26 -6.471 2.979 -2.316 1.00 0.00 C ATOM 343 O SER A 26 -5.465 3.687 -2.252 1.00 0.00 O ATOM 344 CB SER A 26 -8.473 3.596 -3.683 1.00 0.00 C ATOM 345 OG SER A 26 -8.868 3.860 -5.018 1.00 0.00 O ATOM 0 H SER A 26 -8.461 1.165 -4.139 1.00 0.00 H new ATOM 0 HA SER A 26 -6.535 3.074 -4.451 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.272 3.069 -3.162 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.313 4.536 -3.155 1.00 0.00 H new ATOM 0 HG SER A 26 -9.689 4.395 -5.016 1.00 0.00 H new ATOM 351 N THR A 27 -6.991 2.366 -1.257 1.00 0.00 N ATOM 352 CA THR A 27 -6.399 2.495 0.068 1.00 0.00 C ATOM 353 C THR A 27 -4.889 2.286 0.018 1.00 0.00 C ATOM 354 O THR A 27 -4.120 3.125 0.489 1.00 0.00 O ATOM 355 CB THR A 27 -7.012 1.487 1.059 1.00 0.00 C ATOM 356 OG1 THR A 27 -8.411 1.749 1.220 1.00 0.00 O ATOM 357 CG2 THR A 27 -6.318 1.564 2.410 1.00 0.00 C ATOM 0 H THR A 27 -7.822 1.775 -1.292 1.00 0.00 H new ATOM 0 HA THR A 27 -6.613 3.507 0.412 1.00 0.00 H new ATOM 0 HB THR A 27 -6.874 0.484 0.655 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.761 1.214 1.963 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.769 0.843 3.092 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.259 1.336 2.289 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.428 2.568 2.819 1.00 0.00 H new ATOM 365 N LEU A 28 -4.471 1.163 -0.555 1.00 0.00 N ATOM 366 CA LEU A 28 -3.052 0.843 -0.668 1.00 0.00 C ATOM 367 C LEU A 28 -2.271 2.026 -1.231 1.00 0.00 C ATOM 368 O LEU A 28 -1.247 2.427 -0.676 1.00 0.00 O ATOM 369 CB LEU A 28 -2.855 -0.384 -1.560 1.00 0.00 C ATOM 370 CG LEU A 28 -1.442 -0.597 -2.105 1.00 0.00 C ATOM 371 CD1 LEU A 28 -0.448 -0.750 -0.964 1.00 0.00 C ATOM 372 CD2 LEU A 28 -1.401 -1.813 -3.018 1.00 0.00 C ATOM 0 H LEU A 28 -5.095 0.458 -0.949 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.673 0.623 0.330 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.142 -1.270 -0.994 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.541 -0.309 -2.404 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.161 0.280 -2.689 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.552 -0.901 -1.370 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.458 0.150 -0.350 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.725 -1.609 -0.353 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.388 -1.950 -3.397 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.702 -2.699 -2.458 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.084 -1.663 -3.854 1.00 0.00 H new ATOM 384 N ILE A 29 -2.762 2.582 -2.333 1.00 0.00 N ATOM 385 CA ILE A 29 -2.111 3.721 -2.969 1.00 0.00 C ATOM 386 C ILE A 29 -1.794 4.811 -1.951 1.00 0.00 C ATOM 387 O ILE A 29 -0.651 5.253 -1.836 1.00 0.00 O ATOM 388 CB ILE A 29 -2.986 4.318 -4.087 1.00 0.00 C ATOM 389 CG1 ILE A 29 -3.012 3.383 -5.298 1.00 0.00 C ATOM 390 CG2 ILE A 29 -2.473 5.694 -4.483 1.00 0.00 C ATOM 391 CD1 ILE A 29 -3.938 2.200 -5.129 1.00 0.00 C ATOM 0 H ILE A 29 -3.608 2.263 -2.804 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.182 3.351 -3.404 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.004 4.426 -3.714 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.317 3.950 -6.178 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.002 3.019 -5.487 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.102 6.103 -5.274 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.502 6.356 -3.618 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.447 5.610 -4.842 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.905 1.581 -6.026 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.621 1.610 -4.269 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.956 2.555 -4.970 1.00 0.00 H new ATOM 403 N MET A 30 -2.813 5.239 -1.213 1.00 0.00 N ATOM 404 CA MET A 30 -2.642 6.275 -0.201 1.00 0.00 C ATOM 405 C MET A 30 -1.480 5.941 0.729 1.00 0.00 C ATOM 406 O MET A 30 -0.710 6.820 1.118 1.00 0.00 O ATOM 407 CB MET A 30 -3.928 6.443 0.610 1.00 0.00 C ATOM 408 CG MET A 30 -5.184 6.486 -0.244 1.00 0.00 C ATOM 409 SD MET A 30 -5.039 7.622 -1.636 1.00 0.00 S ATOM 410 CE MET A 30 -5.863 6.687 -2.923 1.00 0.00 C ATOM 0 H MET A 30 -3.766 4.884 -1.297 1.00 0.00 H new ATOM 0 HA MET A 30 -2.418 7.212 -0.711 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.010 5.620 1.321 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.863 7.362 1.192 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.399 5.485 -0.618 1.00 0.00 H new ATOM 0 HG3 MET A 30 -6.030 6.783 0.376 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.513 7.349 -3.495 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.119 6.248 -3.587 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.460 5.894 -2.472 1.00 0.00 H new ATOM 420 N HIS A 31 -1.359 4.665 1.082 1.00 0.00 N ATOM 421 CA HIS A 31 -0.290 4.215 1.967 1.00 0.00 C ATOM 422 C HIS A 31 1.069 4.336 1.282 1.00 0.00 C ATOM 423 O HIS A 31 1.998 4.928 1.829 1.00 0.00 O ATOM 424 CB HIS A 31 -0.530 2.768 2.397 1.00 0.00 C ATOM 425 CG HIS A 31 0.728 2.021 2.718 1.00 0.00 C ATOM 426 ND1 HIS A 31 1.264 1.960 3.987 1.00 0.00 N ATOM 427 CD2 HIS A 31 1.556 1.300 1.926 1.00 0.00 C ATOM 428 CE1 HIS A 31 2.368 1.236 3.962 1.00 0.00 C ATOM 429 NE2 HIS A 31 2.567 0.823 2.723 1.00 0.00 N ATOM 0 H HIS A 31 -1.987 3.925 0.769 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.290 4.853 2.851 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.180 2.761 3.272 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.060 2.245 1.601 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.869 2.405 4.816 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.442 1.132 0.865 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.001 1.019 4.810 1.00 0.00 H new ATOM 437 N GLN A 32 1.175 3.770 0.084 1.00 0.00 N ATOM 438 CA GLN A 32 2.420 3.813 -0.673 1.00 0.00 C ATOM 439 C GLN A 32 3.095 5.174 -0.533 1.00 0.00 C ATOM 440 O GLN A 32 4.320 5.279 -0.596 1.00 0.00 O ATOM 441 CB GLN A 32 2.155 3.512 -2.149 1.00 0.00 C ATOM 442 CG GLN A 32 1.771 2.065 -2.415 1.00 0.00 C ATOM 443 CD GLN A 32 1.476 1.798 -3.878 1.00 0.00 C ATOM 444 OE1 GLN A 32 1.130 2.710 -4.629 1.00 0.00 O ATOM 445 NE2 GLN A 32 1.613 0.544 -4.290 1.00 0.00 N ATOM 0 H GLN A 32 0.414 3.277 -0.383 1.00 0.00 H new ATOM 0 HA GLN A 32 3.088 3.053 -0.269 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.357 4.163 -2.506 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.047 3.755 -2.727 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.580 1.412 -2.087 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.894 1.811 -1.819 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.902 -0.180 -3.632 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.429 0.304 -5.264 1.00 0.00 H new ATOM 454 N ARG A 33 2.288 6.213 -0.344 1.00 0.00 N ATOM 455 CA ARG A 33 2.807 7.567 -0.197 1.00 0.00 C ATOM 456 C ARG A 33 3.927 7.610 0.838 1.00 0.00 C ATOM 457 O ARG A 33 4.986 8.192 0.598 1.00 0.00 O ATOM 458 CB ARG A 33 1.686 8.525 0.209 1.00 0.00 C ATOM 459 CG ARG A 33 0.570 8.627 -0.818 1.00 0.00 C ATOM 460 CD ARG A 33 -0.637 9.364 -0.259 1.00 0.00 C ATOM 461 NE ARG A 33 -0.547 10.805 -0.476 1.00 0.00 N ATOM 462 CZ ARG A 33 -1.278 11.695 0.186 1.00 0.00 C ATOM 463 NH1 ARG A 33 -2.148 11.293 1.102 1.00 0.00 N ATOM 464 NH2 ARG A 33 -1.139 12.990 -0.069 1.00 0.00 N ATOM 0 H ARG A 33 1.272 6.143 -0.289 1.00 0.00 H new ATOM 0 HA ARG A 33 3.212 7.880 -1.159 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.265 8.196 1.159 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.109 9.516 0.374 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.936 9.146 -1.704 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.273 7.627 -1.134 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.544 8.983 -0.728 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.722 9.163 0.809 1.00 0.00 H new ATOM 0 HE ARG A 33 0.113 11.147 -1.174 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.257 10.298 1.300 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.708 11.978 1.609 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.471 13.302 -0.774 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.700 13.673 0.439 1.00 0.00 H new ATOM 478 N ILE A 34 3.686 6.992 1.989 1.00 0.00 N ATOM 479 CA ILE A 34 4.675 6.960 3.060 1.00 0.00 C ATOM 480 C ILE A 34 6.060 6.621 2.520 1.00 0.00 C ATOM 481 O ILE A 34 7.070 7.131 3.006 1.00 0.00 O ATOM 482 CB ILE A 34 4.295 5.936 4.146 1.00 0.00 C ATOM 483 CG1 ILE A 34 4.648 4.519 3.688 1.00 0.00 C ATOM 484 CG2 ILE A 34 2.813 6.038 4.476 1.00 0.00 C ATOM 485 CD1 ILE A 34 4.346 3.457 4.721 1.00 0.00 C ATOM 0 H ILE A 34 2.815 6.507 2.204 1.00 0.00 H new ATOM 0 HA ILE A 34 4.694 7.956 3.502 1.00 0.00 H new ATOM 0 HB ILE A 34 4.864 6.158 5.049 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.097 4.293 2.775 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.708 4.480 3.438 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.560 5.308 5.245 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.590 7.041 4.840 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.226 5.838 3.579 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.621 2.478 4.328 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.917 3.658 5.627 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.281 3.468 4.954 1.00 0.00 H new ATOM 497 N HIS A 35 6.100 5.758 1.509 1.00 0.00 N ATOM 498 CA HIS A 35 7.362 5.353 0.900 1.00 0.00 C ATOM 499 C HIS A 35 7.943 6.481 0.053 1.00 0.00 C ATOM 500 O HIS A 35 9.049 6.958 0.308 1.00 0.00 O ATOM 501 CB HIS A 35 7.160 4.105 0.040 1.00 0.00 C ATOM 502 CG HIS A 35 6.826 2.879 0.833 1.00 0.00 C ATOM 503 ND1 HIS A 35 7.647 2.374 1.819 1.00 0.00 N ATOM 504 CD2 HIS A 35 5.753 2.056 0.781 1.00 0.00 C ATOM 505 CE1 HIS A 35 7.094 1.293 2.339 1.00 0.00 C ATOM 506 NE2 HIS A 35 5.943 1.079 1.727 1.00 0.00 N ATOM 0 H HIS A 35 5.274 5.326 1.095 1.00 0.00 H new ATOM 0 HA HIS A 35 8.066 5.124 1.700 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.361 4.293 -0.677 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.067 3.920 -0.535 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.542 2.773 2.103 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.905 2.150 0.119 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.512 0.687 3.130 1.00 0.00 H new ATOM 514 N THR A 36 7.191 6.903 -0.959 1.00 0.00 N ATOM 515 CA THR A 36 7.631 7.972 -1.845 1.00 0.00 C ATOM 516 C THR A 36 7.603 9.321 -1.136 1.00 0.00 C ATOM 517 O THR A 36 6.633 9.656 -0.457 1.00 0.00 O ATOM 518 CB THR A 36 6.755 8.051 -3.109 1.00 0.00 C ATOM 519 OG1 THR A 36 7.210 9.113 -3.955 1.00 0.00 O ATOM 520 CG2 THR A 36 5.296 8.278 -2.743 1.00 0.00 C ATOM 0 H THR A 36 6.273 6.520 -1.185 1.00 0.00 H new ATOM 0 HA THR A 36 8.655 7.739 -2.136 1.00 0.00 H new ATOM 0 HB THR A 36 6.837 7.103 -3.640 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.649 9.155 -4.757 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.697 8.330 -3.652 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.944 7.453 -2.123 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.201 9.213 -2.191 1.00 0.00 H new ATOM 528 N GLY A 37 8.674 10.093 -1.297 1.00 0.00 N ATOM 529 CA GLY A 37 8.751 11.397 -0.666 1.00 0.00 C ATOM 530 C GLY A 37 9.050 11.307 0.817 1.00 0.00 C ATOM 531 O GLY A 37 8.490 12.057 1.616 1.00 0.00 O ATOM 0 H GLY A 37 9.490 9.838 -1.854 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.526 11.988 -1.154 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.808 11.924 -0.812 1.00 0.00 H new ATOM 535 N GLU A 38 9.935 10.385 1.186 1.00 0.00 N ATOM 536 CA GLU A 38 10.305 10.199 2.584 1.00 0.00 C ATOM 537 C GLU A 38 11.721 9.642 2.702 1.00 0.00 C ATOM 538 O GLU A 38 12.058 8.635 2.079 1.00 0.00 O ATOM 539 CB GLU A 38 9.316 9.258 3.275 1.00 0.00 C ATOM 540 CG GLU A 38 8.126 9.974 3.894 1.00 0.00 C ATOM 541 CD GLU A 38 8.534 10.963 4.967 1.00 0.00 C ATOM 542 OE1 GLU A 38 9.517 10.688 5.687 1.00 0.00 O ATOM 543 OE2 GLU A 38 7.870 12.015 5.088 1.00 0.00 O ATOM 0 H GLU A 38 10.408 9.756 0.537 1.00 0.00 H new ATOM 0 HA GLU A 38 10.273 11.172 3.075 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.954 8.529 2.550 1.00 0.00 H new ATOM 0 HB3 GLU A 38 9.839 8.702 4.053 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.575 10.498 3.113 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.447 9.238 4.323 1.00 0.00 H new ATOM 550 N LYS A 39 12.545 10.304 3.506 1.00 0.00 N ATOM 551 CA LYS A 39 13.925 9.877 3.708 1.00 0.00 C ATOM 552 C LYS A 39 14.148 9.419 5.146 1.00 0.00 C ATOM 553 O LYS A 39 13.586 9.972 6.092 1.00 0.00 O ATOM 554 CB LYS A 39 14.888 11.017 3.369 1.00 0.00 C ATOM 555 CG LYS A 39 14.812 12.185 4.337 1.00 0.00 C ATOM 556 CD LYS A 39 16.082 13.019 4.305 1.00 0.00 C ATOM 557 CE LYS A 39 15.950 14.269 5.163 1.00 0.00 C ATOM 558 NZ LYS A 39 16.980 15.288 4.820 1.00 0.00 N ATOM 0 H LYS A 39 12.281 11.139 4.029 1.00 0.00 H new ATOM 0 HA LYS A 39 14.120 9.035 3.043 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.907 10.630 3.359 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.673 11.376 2.362 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.957 12.812 4.085 1.00 0.00 H new ATOM 0 HG3 LYS A 39 14.646 11.811 5.347 1.00 0.00 H new ATOM 0 HD2 LYS A 39 16.921 12.420 4.659 1.00 0.00 H new ATOM 0 HD3 LYS A 39 16.306 13.304 3.277 1.00 0.00 H new ATOM 0 HE2 LYS A 39 14.957 14.698 5.030 1.00 0.00 H new ATOM 0 HE3 LYS A 39 16.042 13.999 6.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 16.857 16.124 5.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 17.928 14.888 4.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 16.876 15.565 3.823 1.00 0.00 H new ATOM 572 N PRO A 40 14.987 8.387 5.316 1.00 0.00 N ATOM 573 CA PRO A 40 15.304 7.834 6.636 1.00 0.00 C ATOM 574 C PRO A 40 16.149 8.786 7.475 1.00 0.00 C ATOM 575 O PRO A 40 17.379 8.756 7.417 1.00 0.00 O ATOM 576 CB PRO A 40 16.095 6.565 6.308 1.00 0.00 C ATOM 577 CG PRO A 40 16.686 6.823 4.965 1.00 0.00 C ATOM 578 CD PRO A 40 15.691 7.680 4.233 1.00 0.00 C ATOM 0 HA PRO A 40 14.407 7.653 7.228 1.00 0.00 H new ATOM 0 HB2 PRO A 40 16.869 6.378 7.052 1.00 0.00 H new ATOM 0 HB3 PRO A 40 15.448 5.688 6.294 1.00 0.00 H new ATOM 0 HG2 PRO A 40 17.647 7.329 5.052 1.00 0.00 H new ATOM 0 HG3 PRO A 40 16.864 5.890 4.431 1.00 0.00 H new ATOM 0 HD2 PRO A 40 16.183 8.375 3.553 1.00 0.00 H new ATOM 0 HD3 PRO A 40 15.007 7.079 3.634 1.00 0.00 H new ATOM 586 N SER A 41 15.483 9.631 8.256 1.00 0.00 N ATOM 587 CA SER A 41 16.173 10.594 9.105 1.00 0.00 C ATOM 588 C SER A 41 15.503 10.691 10.472 1.00 0.00 C ATOM 589 O SER A 41 14.277 10.694 10.577 1.00 0.00 O ATOM 590 CB SER A 41 16.196 11.970 8.437 1.00 0.00 C ATOM 591 OG SER A 41 17.161 12.018 7.400 1.00 0.00 O ATOM 0 H SER A 41 14.466 9.668 8.318 1.00 0.00 H new ATOM 0 HA SER A 41 17.197 10.249 9.245 1.00 0.00 H new ATOM 0 HB2 SER A 41 15.210 12.197 8.031 1.00 0.00 H new ATOM 0 HB3 SER A 41 16.419 12.735 9.181 1.00 0.00 H new ATOM 0 HG SER A 41 17.617 12.885 7.418 1.00 0.00 H new ATOM 597 N GLY A 42 16.318 10.771 11.520 1.00 0.00 N ATOM 598 CA GLY A 42 15.788 10.867 12.867 1.00 0.00 C ATOM 599 C GLY A 42 15.857 9.549 13.613 1.00 0.00 C ATOM 600 O GLY A 42 16.278 8.527 13.072 1.00 0.00 O ATOM 0 H GLY A 42 17.336 10.771 11.459 1.00 0.00 H new ATOM 0 HA2 GLY A 42 16.345 11.623 13.420 1.00 0.00 H new ATOM 0 HA3 GLY A 42 14.752 11.202 12.823 1.00 0.00 H new ATOM 604 N PRO A 43 15.437 9.563 14.887 1.00 0.00 N ATOM 605 CA PRO A 43 15.444 8.368 15.735 1.00 0.00 C ATOM 606 C PRO A 43 14.404 7.341 15.300 1.00 0.00 C ATOM 607 O PRO A 43 13.215 7.648 15.211 1.00 0.00 O ATOM 608 CB PRO A 43 15.106 8.916 17.124 1.00 0.00 C ATOM 609 CG PRO A 43 14.347 10.171 16.861 1.00 0.00 C ATOM 610 CD PRO A 43 14.922 10.746 15.596 1.00 0.00 C ATOM 0 HA PRO A 43 16.398 7.842 15.689 1.00 0.00 H new ATOM 0 HB2 PRO A 43 14.510 8.205 17.696 1.00 0.00 H new ATOM 0 HB3 PRO A 43 16.009 9.113 17.702 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.282 9.967 16.748 1.00 0.00 H new ATOM 0 HG3 PRO A 43 14.451 10.871 17.690 1.00 0.00 H new ATOM 0 HD2 PRO A 43 14.164 11.267 15.011 1.00 0.00 H new ATOM 0 HD3 PRO A 43 15.714 11.465 15.805 1.00 0.00 H new ATOM 618 N SER A 44 14.858 6.122 15.031 1.00 0.00 N ATOM 619 CA SER A 44 13.967 5.051 14.602 1.00 0.00 C ATOM 620 C SER A 44 14.031 3.871 15.568 1.00 0.00 C ATOM 621 O SER A 44 15.105 3.338 15.843 1.00 0.00 O ATOM 622 CB SER A 44 14.332 4.589 13.190 1.00 0.00 C ATOM 623 OG SER A 44 13.303 3.788 12.634 1.00 0.00 O ATOM 0 H SER A 44 15.839 5.851 15.103 1.00 0.00 H new ATOM 0 HA SER A 44 12.949 5.440 14.597 1.00 0.00 H new ATOM 0 HB2 SER A 44 14.506 5.457 12.554 1.00 0.00 H new ATOM 0 HB3 SER A 44 15.263 4.023 13.218 1.00 0.00 H new ATOM 0 HG SER A 44 13.559 3.507 11.731 1.00 0.00 H new ATOM 629 N SER A 45 12.871 3.470 16.079 1.00 0.00 N ATOM 630 CA SER A 45 12.795 2.356 17.017 1.00 0.00 C ATOM 631 C SER A 45 11.753 1.337 16.567 1.00 0.00 C ATOM 632 O SER A 45 10.705 1.698 16.032 1.00 0.00 O ATOM 633 CB SER A 45 12.454 2.865 18.419 1.00 0.00 C ATOM 634 OG SER A 45 12.480 1.810 19.365 1.00 0.00 O ATOM 0 H SER A 45 11.972 3.899 15.860 1.00 0.00 H new ATOM 0 HA SER A 45 13.769 1.867 17.042 1.00 0.00 H new ATOM 0 HB2 SER A 45 13.165 3.638 18.712 1.00 0.00 H new ATOM 0 HB3 SER A 45 11.467 3.327 18.412 1.00 0.00 H new ATOM 0 HG SER A 45 12.260 2.161 20.253 1.00 0.00 H new ATOM 640 N GLY A 46 12.049 0.059 16.786 1.00 0.00 N ATOM 641 CA GLY A 46 11.129 -0.993 16.397 1.00 0.00 C ATOM 642 C GLY A 46 11.737 -1.953 15.394 1.00 0.00 C ATOM 643 O GLY A 46 11.438 -3.145 15.448 1.00 0.00 O ATOM 0 H GLY A 46 12.910 -0.266 17.226 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.819 -1.547 17.283 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.231 -0.547 15.970 1.00 0.00 H new TER 647 GLY A 46 HETATM 648 ZN ZN A 181 4.225 -0.062 1.790 1.00 0.00 ZN