USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=17 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 Set 1.1: A 11 LYS NZ :NH3+ -158:sc= 0.262 (180deg=0) USER MOD Set 1.2: A 23 THR OG1 : rot 180:sc= 0.245 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -53:sc= 0.0178 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.13 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 25:sc= 0.129 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -6.04! C(o=-6!,f=-5.9!) USER MOD Single : A 14 GLN : amide:sc= -0.0826 K(o=-0.083,f=-1.7!) USER MOD Single : A 16 HIS : no HE2:sc= -0.495 K(o=-0.5,f=-3.2!) 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 HIS : no HD1:sc= -3.43! C(o=-3.4!,f=-3.6!) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 36 THR OG1 : rot -32:sc= 1.14 USER MOD Single : A 39 LYS NZ :NH3+ -120:sc= -0.553 (180deg=-2.34!) 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 15.071 -4.739 0.852 1.00 0.00 N ATOM 2 CA GLY A 1 14.514 -6.048 0.568 1.00 0.00 C ATOM 3 C GLY A 1 13.043 -5.987 0.206 1.00 0.00 C ATOM 4 O GLY A 1 12.180 -5.990 1.083 1.00 0.00 O ATOM 0 H1 GLY A 1 16.078 -4.835 1.094 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.973 -4.131 0.014 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.562 -4.311 1.652 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.068 -6.505 -0.252 1.00 0.00 H new ATOM 0 HA3 GLY A 1 14.644 -6.691 1.438 1.00 0.00 H new ATOM 8 N SER A 2 12.757 -5.928 -1.091 1.00 0.00 N ATOM 9 CA SER A 2 11.380 -5.860 -1.567 1.00 0.00 C ATOM 10 C SER A 2 10.928 -7.209 -2.118 1.00 0.00 C ATOM 11 O SER A 2 10.269 -7.279 -3.156 1.00 0.00 O ATOM 12 CB SER A 2 11.245 -4.784 -2.646 1.00 0.00 C ATOM 13 OG SER A 2 9.896 -4.373 -2.790 1.00 0.00 O ATOM 0 H SER A 2 13.460 -5.926 -1.830 1.00 0.00 H new ATOM 0 HA SER A 2 10.742 -5.600 -0.723 1.00 0.00 H new ATOM 0 HB2 SER A 2 11.865 -3.925 -2.387 1.00 0.00 H new ATOM 0 HB3 SER A 2 11.615 -5.169 -3.596 1.00 0.00 H new ATOM 0 HG SER A 2 9.329 -5.158 -2.942 1.00 0.00 H new ATOM 19 N SER A 3 11.288 -8.278 -1.416 1.00 0.00 N ATOM 20 CA SER A 3 10.923 -9.626 -1.836 1.00 0.00 C ATOM 21 C SER A 3 10.670 -10.522 -0.627 1.00 0.00 C ATOM 22 O SER A 3 11.132 -10.239 0.478 1.00 0.00 O ATOM 23 CB SER A 3 12.027 -10.228 -2.707 1.00 0.00 C ATOM 24 OG SER A 3 12.080 -9.594 -3.973 1.00 0.00 O ATOM 0 H SER A 3 11.832 -8.237 -0.554 1.00 0.00 H new ATOM 0 HA SER A 3 10.004 -9.562 -2.418 1.00 0.00 H new ATOM 0 HB2 SER A 3 12.989 -10.124 -2.204 1.00 0.00 H new ATOM 0 HB3 SER A 3 11.850 -11.295 -2.838 1.00 0.00 H new ATOM 0 HG SER A 3 12.795 -9.995 -4.510 1.00 0.00 H new ATOM 30 N GLY A 4 9.931 -11.605 -0.845 1.00 0.00 N ATOM 31 CA GLY A 4 9.627 -12.527 0.234 1.00 0.00 C ATOM 32 C GLY A 4 8.289 -13.214 0.051 1.00 0.00 C ATOM 33 O GLY A 4 8.229 -14.368 -0.374 1.00 0.00 O ATOM 0 H GLY A 4 9.537 -11.861 -1.750 1.00 0.00 H new ATOM 0 HA2 GLY A 4 10.413 -13.280 0.296 1.00 0.00 H new ATOM 0 HA3 GLY A 4 9.628 -11.986 1.180 1.00 0.00 H new ATOM 37 N SER A 5 7.212 -12.505 0.374 1.00 0.00 N ATOM 38 CA SER A 5 5.868 -13.057 0.248 1.00 0.00 C ATOM 39 C SER A 5 4.842 -11.946 0.041 1.00 0.00 C ATOM 40 O SER A 5 4.508 -11.214 0.973 1.00 0.00 O ATOM 41 CB SER A 5 5.509 -13.873 1.491 1.00 0.00 C ATOM 42 OG SER A 5 6.473 -14.883 1.733 1.00 0.00 O ATOM 0 H SER A 5 7.244 -11.548 0.725 1.00 0.00 H new ATOM 0 HA SER A 5 5.851 -13.711 -0.624 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.443 -13.214 2.356 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.527 -14.327 1.361 1.00 0.00 H new ATOM 0 HG SER A 5 6.222 -15.390 2.533 1.00 0.00 H new ATOM 48 N SER A 6 4.347 -11.827 -1.187 1.00 0.00 N ATOM 49 CA SER A 6 3.363 -10.804 -1.518 1.00 0.00 C ATOM 50 C SER A 6 2.080 -11.436 -2.049 1.00 0.00 C ATOM 51 O SER A 6 1.887 -11.554 -3.259 1.00 0.00 O ATOM 52 CB SER A 6 3.933 -9.833 -2.554 1.00 0.00 C ATOM 53 OG SER A 6 3.326 -8.558 -2.446 1.00 0.00 O ATOM 0 H SER A 6 4.612 -12.427 -1.969 1.00 0.00 H new ATOM 0 HA SER A 6 3.127 -10.254 -0.607 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.010 -9.739 -2.415 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.774 -10.231 -3.556 1.00 0.00 H new ATOM 0 HG SER A 6 3.709 -7.956 -3.118 1.00 0.00 H new ATOM 59 N GLY A 7 1.204 -11.843 -1.134 1.00 0.00 N ATOM 60 CA GLY A 7 -0.049 -12.458 -1.529 1.00 0.00 C ATOM 61 C GLY A 7 -1.012 -11.466 -2.150 1.00 0.00 C ATOM 62 O GLY A 7 -0.702 -10.281 -2.269 1.00 0.00 O ATOM 0 H GLY A 7 1.341 -11.757 -0.127 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.152 -13.259 -2.241 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.516 -12.916 -0.657 1.00 0.00 H new ATOM 66 N SER A 8 -2.184 -11.951 -2.547 1.00 0.00 N ATOM 67 CA SER A 8 -3.194 -11.099 -3.164 1.00 0.00 C ATOM 68 C SER A 8 -4.415 -10.962 -2.260 1.00 0.00 C ATOM 69 O SER A 8 -4.976 -11.956 -1.801 1.00 0.00 O ATOM 70 CB SER A 8 -3.612 -11.668 -4.522 1.00 0.00 C ATOM 71 OG SER A 8 -4.105 -12.990 -4.390 1.00 0.00 O ATOM 0 H SER A 8 -2.458 -12.929 -2.452 1.00 0.00 H new ATOM 0 HA SER A 8 -2.759 -10.110 -3.311 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.379 -11.033 -4.966 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.760 -11.660 -5.201 1.00 0.00 H new ATOM 0 HG SER A 8 -4.442 -13.124 -3.480 1.00 0.00 H new ATOM 77 N SER A 9 -4.821 -9.721 -2.009 1.00 0.00 N ATOM 78 CA SER A 9 -5.973 -9.452 -1.157 1.00 0.00 C ATOM 79 C SER A 9 -7.068 -8.729 -1.935 1.00 0.00 C ATOM 80 O SER A 9 -6.790 -7.992 -2.882 1.00 0.00 O ATOM 81 CB SER A 9 -5.554 -8.614 0.053 1.00 0.00 C ATOM 82 OG SER A 9 -4.510 -9.245 0.773 1.00 0.00 O ATOM 0 H SER A 9 -4.369 -8.887 -2.384 1.00 0.00 H new ATOM 0 HA SER A 9 -6.368 -10.407 -0.810 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.227 -7.628 -0.279 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.412 -8.462 0.708 1.00 0.00 H new ATOM 0 HG SER A 9 -4.259 -8.689 1.540 1.00 0.00 H new ATOM 88 N THR A 10 -8.315 -8.945 -1.530 1.00 0.00 N ATOM 89 CA THR A 10 -9.453 -8.316 -2.188 1.00 0.00 C ATOM 90 C THR A 10 -9.701 -6.916 -1.640 1.00 0.00 C ATOM 91 O THR A 10 -10.840 -6.541 -1.357 1.00 0.00 O ATOM 92 CB THR A 10 -10.734 -9.156 -2.020 1.00 0.00 C ATOM 93 OG1 THR A 10 -11.072 -9.260 -0.633 1.00 0.00 O ATOM 94 CG2 THR A 10 -10.551 -10.546 -2.609 1.00 0.00 C ATOM 0 H THR A 10 -8.563 -9.552 -0.748 1.00 0.00 H new ATOM 0 HA THR A 10 -9.208 -8.249 -3.248 1.00 0.00 H new ATOM 0 HB THR A 10 -11.543 -8.657 -2.554 1.00 0.00 H new ATOM 0 HG1 THR A 10 -11.888 -9.794 -0.534 1.00 0.00 H new ATOM 0 HG21 THR A 10 -11.468 -11.120 -2.478 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.323 -10.464 -3.672 1.00 0.00 H new ATOM 0 HG23 THR A 10 -9.731 -11.052 -2.100 1.00 0.00 H new ATOM 102 N LYS A 11 -8.629 -6.145 -1.492 1.00 0.00 N ATOM 103 CA LYS A 11 -8.730 -4.784 -0.979 1.00 0.00 C ATOM 104 C LYS A 11 -8.636 -3.767 -2.113 1.00 0.00 C ATOM 105 O LYS A 11 -7.810 -3.904 -3.015 1.00 0.00 O ATOM 106 CB LYS A 11 -7.627 -4.521 0.049 1.00 0.00 C ATOM 107 CG LYS A 11 -7.976 -3.436 1.052 1.00 0.00 C ATOM 108 CD LYS A 11 -9.011 -3.916 2.055 1.00 0.00 C ATOM 109 CE LYS A 11 -8.381 -4.788 3.131 1.00 0.00 C ATOM 110 NZ LYS A 11 -9.355 -5.137 4.202 1.00 0.00 N ATOM 0 H LYS A 11 -7.680 -6.440 -1.720 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.701 -4.675 -0.496 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.415 -5.446 0.586 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.714 -4.239 -0.475 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.075 -3.123 1.579 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.357 -2.561 0.525 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.496 -3.057 2.519 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.788 -4.479 1.537 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.996 -5.702 2.679 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.530 -4.266 3.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.841 -5.393 5.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.969 -4.320 4.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.936 -5.942 3.894 1.00 0.00 H new ATOM 124 N SER A 12 -9.486 -2.747 -2.058 1.00 0.00 N ATOM 125 CA SER A 12 -9.500 -1.708 -3.082 1.00 0.00 C ATOM 126 C SER A 12 -8.406 -0.677 -2.824 1.00 0.00 C ATOM 127 O SER A 12 -7.479 -0.526 -3.621 1.00 0.00 O ATOM 128 CB SER A 12 -10.866 -1.020 -3.121 1.00 0.00 C ATOM 129 OG SER A 12 -11.073 -0.369 -4.363 1.00 0.00 O ATOM 0 H SER A 12 -10.174 -2.617 -1.316 1.00 0.00 H new ATOM 0 HA SER A 12 -9.311 -2.180 -4.046 1.00 0.00 H new ATOM 0 HB2 SER A 12 -11.653 -1.757 -2.957 1.00 0.00 H new ATOM 0 HB3 SER A 12 -10.935 -0.294 -2.310 1.00 0.00 H new ATOM 0 HG SER A 12 -11.953 0.062 -4.364 1.00 0.00 H new ATOM 135 N HIS A 13 -8.520 0.031 -1.705 1.00 0.00 N ATOM 136 CA HIS A 13 -7.540 1.048 -1.340 1.00 0.00 C ATOM 137 C HIS A 13 -6.198 0.411 -0.995 1.00 0.00 C ATOM 138 O HIS A 13 -5.882 0.204 0.177 1.00 0.00 O ATOM 139 CB HIS A 13 -8.046 1.872 -0.156 1.00 0.00 C ATOM 140 CG HIS A 13 -9.536 2.021 -0.123 1.00 0.00 C ATOM 141 ND1 HIS A 13 -10.232 2.829 -0.997 1.00 0.00 N ATOM 142 CD2 HIS A 13 -10.464 1.458 0.686 1.00 0.00 C ATOM 143 CE1 HIS A 13 -11.523 2.757 -0.727 1.00 0.00 C ATOM 144 NE2 HIS A 13 -11.691 1.931 0.290 1.00 0.00 N ATOM 0 H HIS A 13 -9.281 -0.081 -1.035 1.00 0.00 H new ATOM 0 HA HIS A 13 -7.400 1.706 -2.198 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -7.715 1.402 0.770 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -7.591 2.862 -0.192 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -10.275 0.766 1.493 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -12.308 3.284 -1.249 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -12.586 1.685 0.712 1.00 0.00 H new ATOM 152 N GLN A 14 -5.413 0.101 -2.022 1.00 0.00 N ATOM 153 CA GLN A 14 -4.106 -0.515 -1.826 1.00 0.00 C ATOM 154 C GLN A 14 -2.987 0.483 -2.109 1.00 0.00 C ATOM 155 O GLN A 14 -2.990 1.160 -3.137 1.00 0.00 O ATOM 156 CB GLN A 14 -3.955 -1.739 -2.731 1.00 0.00 C ATOM 157 CG GLN A 14 -2.960 -2.762 -2.208 1.00 0.00 C ATOM 158 CD GLN A 14 -2.469 -3.704 -3.289 1.00 0.00 C ATOM 159 OE1 GLN A 14 -2.555 -3.401 -4.479 1.00 0.00 O ATOM 160 NE2 GLN A 14 -1.949 -4.856 -2.880 1.00 0.00 N ATOM 0 H GLN A 14 -5.659 0.266 -2.998 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.033 -0.831 -0.785 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.928 -2.217 -2.847 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.640 -1.412 -3.722 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.108 -2.243 -1.769 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.426 -3.341 -1.411 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.897 -5.067 -1.883 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.602 -5.530 -3.563 1.00 0.00 H new ATOM 169 N CYS A 15 -2.032 0.568 -1.189 1.00 0.00 N ATOM 170 CA CYS A 15 -0.907 1.483 -1.338 1.00 0.00 C ATOM 171 C CYS A 15 0.101 0.947 -2.351 1.00 0.00 C ATOM 172 O CYS A 15 0.248 -0.265 -2.514 1.00 0.00 O ATOM 173 CB CYS A 15 -0.221 1.704 0.012 1.00 0.00 C ATOM 174 SG CYS A 15 1.035 3.025 0.000 1.00 0.00 S ATOM 0 H CYS A 15 -2.015 0.014 -0.333 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.291 2.435 -1.704 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.979 1.944 0.758 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.250 0.772 0.325 1.00 0.00 H new ATOM 179 N HIS A 16 0.792 1.857 -3.029 1.00 0.00 N ATOM 180 CA HIS A 16 1.786 1.476 -4.025 1.00 0.00 C ATOM 181 C HIS A 16 3.200 1.679 -3.488 1.00 0.00 C ATOM 182 O HIS A 16 4.166 1.158 -4.045 1.00 0.00 O ATOM 183 CB HIS A 16 1.593 2.289 -5.306 1.00 0.00 C ATOM 184 CG HIS A 16 2.349 1.746 -6.480 1.00 0.00 C ATOM 185 ND1 HIS A 16 3.726 1.728 -6.545 1.00 0.00 N ATOM 186 CD2 HIS A 16 1.912 1.198 -7.637 1.00 0.00 C ATOM 187 CE1 HIS A 16 4.103 1.194 -7.693 1.00 0.00 C ATOM 188 NE2 HIS A 16 3.021 0.863 -8.374 1.00 0.00 N ATOM 0 H HIS A 16 0.682 2.864 -2.907 1.00 0.00 H new ATOM 0 HA HIS A 16 1.651 0.418 -4.251 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.531 2.319 -5.551 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.908 3.317 -5.125 1.00 0.00 H new ATOM 0 HD1 HIS A 16 4.355 2.073 -5.820 1.00 0.00 H new ATOM 0 HD2 HIS A 16 0.882 1.051 -7.927 1.00 0.00 H new ATOM 0 HE1 HIS A 16 5.123 1.052 -8.019 1.00 0.00 H new ATOM 196 N GLU A 17 3.312 2.440 -2.404 1.00 0.00 N ATOM 197 CA GLU A 17 4.608 2.712 -1.793 1.00 0.00 C ATOM 198 C GLU A 17 5.117 1.493 -1.029 1.00 0.00 C ATOM 199 O GLU A 17 6.305 1.173 -1.069 1.00 0.00 O ATOM 200 CB GLU A 17 4.510 3.914 -0.851 1.00 0.00 C ATOM 201 CG GLU A 17 3.770 5.098 -1.450 1.00 0.00 C ATOM 202 CD GLU A 17 4.637 5.914 -2.389 1.00 0.00 C ATOM 203 OE1 GLU A 17 5.580 5.342 -2.975 1.00 0.00 O ATOM 204 OE2 GLU A 17 4.372 7.126 -2.538 1.00 0.00 O ATOM 0 H GLU A 17 2.522 2.879 -1.931 1.00 0.00 H new ATOM 0 HA GLU A 17 5.316 2.940 -2.590 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.006 3.607 0.065 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.515 4.229 -0.571 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.894 4.739 -1.990 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.408 5.739 -0.647 1.00 0.00 H new ATOM 211 N CYS A 18 4.209 0.817 -0.334 1.00 0.00 N ATOM 212 CA CYS A 18 4.563 -0.366 0.441 1.00 0.00 C ATOM 213 C CYS A 18 3.749 -1.575 -0.010 1.00 0.00 C ATOM 214 O CYS A 18 4.258 -2.694 -0.066 1.00 0.00 O ATOM 215 CB CYS A 18 4.336 -0.111 1.932 1.00 0.00 C ATOM 216 SG CYS A 18 2.608 0.267 2.368 1.00 0.00 S ATOM 0 H CYS A 18 3.221 1.068 -0.292 1.00 0.00 H new ATOM 0 HA CYS A 18 5.619 -0.578 0.273 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.657 -0.989 2.493 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.969 0.718 2.248 1.00 0.00 H new ATOM 221 N GLY A 19 2.480 -1.341 -0.331 1.00 0.00 N ATOM 222 CA GLY A 19 1.615 -2.420 -0.772 1.00 0.00 C ATOM 223 C GLY A 19 0.604 -2.822 0.283 1.00 0.00 C ATOM 224 O GLY A 19 0.197 -3.982 0.352 1.00 0.00 O ATOM 0 H GLY A 19 2.036 -0.424 -0.294 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.089 -2.113 -1.676 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.224 -3.285 -1.035 1.00 0.00 H new ATOM 228 N ARG A 20 0.200 -1.862 1.109 1.00 0.00 N ATOM 229 CA ARG A 20 -0.767 -2.123 2.168 1.00 0.00 C ATOM 230 C ARG A 20 -2.191 -2.112 1.619 1.00 0.00 C ATOM 231 O ARG A 20 -2.433 -1.657 0.502 1.00 0.00 O ATOM 232 CB ARG A 20 -0.630 -1.083 3.281 1.00 0.00 C ATOM 233 CG ARG A 20 0.355 -1.480 4.368 1.00 0.00 C ATOM 234 CD ARG A 20 0.146 -0.663 5.634 1.00 0.00 C ATOM 235 NE ARG A 20 0.878 -1.218 6.770 1.00 0.00 N ATOM 236 CZ ARG A 20 1.103 -0.550 7.896 1.00 0.00 C ATOM 237 NH1 ARG A 20 0.657 0.690 8.035 1.00 0.00 N ATOM 238 NH2 ARG A 20 1.777 -1.123 8.885 1.00 0.00 N ATOM 0 H ARG A 20 0.527 -0.897 1.065 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.561 -3.112 2.577 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.314 -0.136 2.844 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.608 -0.915 3.732 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.241 -2.540 4.595 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.374 -1.339 4.007 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.469 0.363 5.461 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.917 -0.627 5.871 1.00 0.00 H new ATOM 0 HE ARG A 20 1.236 -2.170 6.694 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.139 1.134 7.276 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.831 1.201 8.901 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.123 -2.077 8.781 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.949 -0.609 9.749 1.00 0.00 H new ATOM 252 N GLY A 21 -3.130 -2.617 2.413 1.00 0.00 N ATOM 253 CA GLY A 21 -4.518 -2.656 1.990 1.00 0.00 C ATOM 254 C GLY A 21 -5.465 -2.149 3.059 1.00 0.00 C ATOM 255 O GLY A 21 -5.383 -2.560 4.217 1.00 0.00 O ATOM 0 H GLY A 21 -2.954 -3.000 3.342 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.637 -2.054 1.089 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.786 -3.679 1.728 1.00 0.00 H new ATOM 259 N PHE A 22 -6.366 -1.252 2.672 1.00 0.00 N ATOM 260 CA PHE A 22 -7.331 -0.686 3.607 1.00 0.00 C ATOM 261 C PHE A 22 -8.756 -0.854 3.086 1.00 0.00 C ATOM 262 O PHE A 22 -8.980 -0.962 1.880 1.00 0.00 O ATOM 263 CB PHE A 22 -7.035 0.796 3.844 1.00 0.00 C ATOM 264 CG PHE A 22 -5.649 1.055 4.362 1.00 0.00 C ATOM 265 CD1 PHE A 22 -4.582 1.191 3.487 1.00 0.00 C ATOM 266 CD2 PHE A 22 -5.413 1.163 5.723 1.00 0.00 C ATOM 267 CE1 PHE A 22 -3.306 1.428 3.962 1.00 0.00 C ATOM 268 CE2 PHE A 22 -4.138 1.400 6.203 1.00 0.00 C ATOM 269 CZ PHE A 22 -3.084 1.534 5.321 1.00 0.00 C ATOM 0 H PHE A 22 -6.448 -0.902 1.718 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.242 -1.223 4.551 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.172 1.340 2.909 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.760 1.194 4.554 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.750 1.111 2.423 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.234 1.061 6.417 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.483 1.530 3.271 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.967 1.480 7.266 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.088 1.721 5.693 1.00 0.00 H new ATOM 279 N THR A 23 -9.717 -0.876 4.005 1.00 0.00 N ATOM 280 CA THR A 23 -11.119 -1.033 3.640 1.00 0.00 C ATOM 281 C THR A 23 -11.740 0.305 3.256 1.00 0.00 C ATOM 282 O THR A 23 -12.514 0.391 2.301 1.00 0.00 O ATOM 283 CB THR A 23 -11.933 -1.652 4.792 1.00 0.00 C ATOM 284 OG1 THR A 23 -11.414 -2.946 5.118 1.00 0.00 O ATOM 285 CG2 THR A 23 -13.402 -1.770 4.414 1.00 0.00 C ATOM 0 H THR A 23 -9.549 -0.787 5.007 1.00 0.00 H new ATOM 0 HA THR A 23 -11.149 -1.704 2.782 1.00 0.00 H new ATOM 0 HB THR A 23 -11.849 -0.998 5.660 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.936 -3.332 5.852 1.00 0.00 H new ATOM 0 HG21 THR A 23 -13.957 -2.210 5.243 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.802 -0.780 4.194 1.00 0.00 H new ATOM 0 HG23 THR A 23 -13.501 -2.405 3.534 1.00 0.00 H new ATOM 293 N LEU A 24 -11.397 1.348 4.005 1.00 0.00 N ATOM 294 CA LEU A 24 -11.921 2.684 3.742 1.00 0.00 C ATOM 295 C LEU A 24 -10.846 3.581 3.138 1.00 0.00 C ATOM 296 O LEU A 24 -9.655 3.395 3.386 1.00 0.00 O ATOM 297 CB LEU A 24 -12.456 3.306 5.033 1.00 0.00 C ATOM 298 CG LEU A 24 -13.835 2.827 5.488 1.00 0.00 C ATOM 299 CD1 LEU A 24 -14.095 3.242 6.928 1.00 0.00 C ATOM 300 CD2 LEU A 24 -14.919 3.372 4.570 1.00 0.00 C ATOM 0 H LEU A 24 -10.759 1.294 4.799 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.737 2.594 3.025 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.742 3.106 5.832 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -12.494 4.388 4.903 1.00 0.00 H new ATOM 0 HG LEU A 24 -13.856 1.738 5.435 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -15.081 2.893 7.235 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -13.336 2.803 7.576 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -14.054 4.328 7.007 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -15.894 3.021 4.909 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -14.899 4.462 4.590 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -14.742 3.025 3.552 1.00 0.00 H new ATOM 312 N LYS A 25 -11.275 4.558 2.346 1.00 0.00 N ATOM 313 CA LYS A 25 -10.350 5.488 1.709 1.00 0.00 C ATOM 314 C LYS A 25 -9.520 6.230 2.751 1.00 0.00 C ATOM 315 O LYS A 25 -8.301 6.070 2.817 1.00 0.00 O ATOM 316 CB LYS A 25 -11.118 6.491 0.845 1.00 0.00 C ATOM 317 CG LYS A 25 -11.268 6.057 -0.603 1.00 0.00 C ATOM 318 CD LYS A 25 -9.927 6.020 -1.316 1.00 0.00 C ATOM 319 CE LYS A 25 -9.625 7.343 -2.004 1.00 0.00 C ATOM 320 NZ LYS A 25 -8.252 7.368 -2.580 1.00 0.00 N ATOM 0 H LYS A 25 -12.258 4.726 2.130 1.00 0.00 H new ATOM 0 HA LYS A 25 -9.675 4.913 1.075 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -12.108 6.644 1.274 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -10.605 7.452 0.876 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.729 5.070 -0.642 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -11.938 6.743 -1.122 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.138 5.793 -0.599 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.928 5.217 -2.053 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.354 7.515 -2.796 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.733 8.158 -1.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.085 8.286 -3.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.555 7.229 -1.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.156 6.607 -3.282 1.00 0.00 H new ATOM 334 N SER A 26 -10.188 7.040 3.566 1.00 0.00 N ATOM 335 CA SER A 26 -9.511 7.809 4.604 1.00 0.00 C ATOM 336 C SER A 26 -8.327 7.031 5.170 1.00 0.00 C ATOM 337 O SER A 26 -7.255 7.592 5.401 1.00 0.00 O ATOM 338 CB SER A 26 -10.489 8.160 5.727 1.00 0.00 C ATOM 339 OG SER A 26 -11.458 9.094 5.286 1.00 0.00 O ATOM 0 H SER A 26 -11.198 7.181 3.528 1.00 0.00 H new ATOM 0 HA SER A 26 -9.138 8.730 4.156 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.985 7.255 6.078 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.941 8.572 6.575 1.00 0.00 H new ATOM 0 HG SER A 26 -12.072 9.300 6.021 1.00 0.00 H new ATOM 345 N HIS A 27 -8.528 5.736 5.391 1.00 0.00 N ATOM 346 CA HIS A 27 -7.477 4.880 5.929 1.00 0.00 C ATOM 347 C HIS A 27 -6.237 4.918 5.041 1.00 0.00 C ATOM 348 O HIS A 27 -5.156 5.312 5.481 1.00 0.00 O ATOM 349 CB HIS A 27 -7.980 3.442 6.063 1.00 0.00 C ATOM 350 CG HIS A 27 -9.126 3.295 7.016 1.00 0.00 C ATOM 351 ND1 HIS A 27 -9.963 2.199 7.022 1.00 0.00 N ATOM 352 CD2 HIS A 27 -9.571 4.112 7.999 1.00 0.00 C ATOM 353 CE1 HIS A 27 -10.874 2.349 7.966 1.00 0.00 C ATOM 354 NE2 HIS A 27 -10.658 3.502 8.574 1.00 0.00 N ATOM 0 H HIS A 27 -9.409 5.256 5.206 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.206 5.255 6.916 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.286 3.080 5.081 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.158 2.808 6.395 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.149 5.066 8.279 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.662 1.648 8.201 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -11.209 3.878 9.345 1.00 0.00 H new ATOM 362 N LEU A 28 -6.400 4.505 3.788 1.00 0.00 N ATOM 363 CA LEU A 28 -5.294 4.491 2.838 1.00 0.00 C ATOM 364 C LEU A 28 -4.834 5.909 2.516 1.00 0.00 C ATOM 365 O LEU A 28 -3.648 6.223 2.608 1.00 0.00 O ATOM 366 CB LEU A 28 -5.710 3.774 1.552 1.00 0.00 C ATOM 367 CG LEU A 28 -4.810 4.000 0.336 1.00 0.00 C ATOM 368 CD1 LEU A 28 -3.702 2.959 0.292 1.00 0.00 C ATOM 369 CD2 LEU A 28 -5.628 3.966 -0.947 1.00 0.00 C ATOM 0 H LEU A 28 -7.287 4.176 3.407 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.463 3.954 3.294 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.752 2.704 1.754 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.721 4.090 1.294 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.352 4.985 0.425 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.072 3.135 -0.580 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.099 3.031 1.197 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.141 1.963 0.227 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.971 4.129 -1.802 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.115 2.995 -1.043 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.385 4.750 -0.917 1.00 0.00 H new ATOM 381 N ASN A 29 -5.781 6.763 2.142 1.00 0.00 N ATOM 382 CA ASN A 29 -5.472 8.149 1.809 1.00 0.00 C ATOM 383 C ASN A 29 -4.616 8.791 2.895 1.00 0.00 C ATOM 384 O ASN A 29 -3.699 9.559 2.603 1.00 0.00 O ATOM 385 CB ASN A 29 -6.763 8.949 1.621 1.00 0.00 C ATOM 386 CG ASN A 29 -6.502 10.360 1.130 1.00 0.00 C ATOM 387 OD1 ASN A 29 -5.625 10.587 0.295 1.00 0.00 O ATOM 388 ND2 ASN A 29 -7.263 11.317 1.648 1.00 0.00 N ATOM 0 H ASN A 29 -6.768 6.520 2.062 1.00 0.00 H new ATOM 0 HA ASN A 29 -4.908 8.156 0.876 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.407 8.433 0.909 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.303 8.990 2.567 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -7.133 12.286 1.357 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.978 11.083 2.337 1.00 0.00 H new ATOM 395 N GLN A 30 -4.921 8.472 4.148 1.00 0.00 N ATOM 396 CA GLN A 30 -4.179 9.018 5.278 1.00 0.00 C ATOM 397 C GLN A 30 -2.885 8.245 5.505 1.00 0.00 C ATOM 398 O GLN A 30 -1.943 8.754 6.113 1.00 0.00 O ATOM 399 CB GLN A 30 -5.037 8.982 6.544 1.00 0.00 C ATOM 400 CG GLN A 30 -4.434 9.749 7.710 1.00 0.00 C ATOM 401 CD GLN A 30 -5.346 9.784 8.920 1.00 0.00 C ATOM 402 OE1 GLN A 30 -6.569 9.714 8.792 1.00 0.00 O ATOM 403 NE2 GLN A 30 -4.756 9.894 10.104 1.00 0.00 N ATOM 0 H GLN A 30 -5.677 7.838 4.407 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.926 10.053 5.048 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.020 9.395 6.318 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.187 7.944 6.842 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.485 9.292 7.989 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.216 10.769 7.395 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.739 9.949 10.164 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.319 9.923 10.954 1.00 0.00 H new ATOM 412 N HIS A 31 -2.844 7.011 5.011 1.00 0.00 N ATOM 413 CA HIS A 31 -1.664 6.167 5.159 1.00 0.00 C ATOM 414 C HIS A 31 -0.566 6.592 4.189 1.00 0.00 C ATOM 415 O HIS A 31 0.604 6.680 4.561 1.00 0.00 O ATOM 416 CB HIS A 31 -2.027 4.700 4.925 1.00 0.00 C ATOM 417 CG HIS A 31 -0.881 3.870 4.436 1.00 0.00 C ATOM 418 ND1 HIS A 31 -0.010 3.217 5.282 1.00 0.00 N ATOM 419 CD2 HIS A 31 -0.466 3.587 3.179 1.00 0.00 C ATOM 420 CE1 HIS A 31 0.893 2.569 4.567 1.00 0.00 C ATOM 421 NE2 HIS A 31 0.638 2.777 3.288 1.00 0.00 N ATOM 0 H HIS A 31 -3.614 6.574 4.505 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.291 6.283 6.176 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.402 4.274 5.856 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.839 4.646 4.200 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.055 3.232 6.301 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.918 3.933 2.262 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.702 1.971 4.961 1.00 0.00 H new ATOM 429 N GLN A 32 -0.952 6.854 2.944 1.00 0.00 N ATOM 430 CA GLN A 32 0.000 7.268 1.921 1.00 0.00 C ATOM 431 C GLN A 32 0.881 8.407 2.425 1.00 0.00 C ATOM 432 O GLN A 32 1.946 8.674 1.869 1.00 0.00 O ATOM 433 CB GLN A 32 -0.738 7.702 0.653 1.00 0.00 C ATOM 434 CG GLN A 32 -1.146 6.542 -0.241 1.00 0.00 C ATOM 435 CD GLN A 32 -1.841 6.998 -1.508 1.00 0.00 C ATOM 436 OE1 GLN A 32 -1.558 8.076 -2.032 1.00 0.00 O ATOM 437 NE2 GLN A 32 -2.756 6.177 -2.010 1.00 0.00 N ATOM 0 H GLN A 32 -1.917 6.787 2.620 1.00 0.00 H new ATOM 0 HA GLN A 32 0.638 6.415 1.688 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.629 8.263 0.935 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.101 8.380 0.086 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.261 5.963 -0.505 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.808 5.877 0.313 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.959 5.293 -1.543 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.256 6.430 -2.862 1.00 0.00 H new ATOM 446 N ARG A 33 0.428 9.075 3.481 1.00 0.00 N ATOM 447 CA ARG A 33 1.174 10.186 4.059 1.00 0.00 C ATOM 448 C ARG A 33 2.541 9.723 4.555 1.00 0.00 C ATOM 449 O ARG A 33 3.520 10.467 4.490 1.00 0.00 O ATOM 450 CB ARG A 33 0.386 10.812 5.212 1.00 0.00 C ATOM 451 CG ARG A 33 -0.940 11.419 4.784 1.00 0.00 C ATOM 452 CD ARG A 33 -1.414 12.474 5.772 1.00 0.00 C ATOM 453 NE ARG A 33 -0.870 13.794 5.465 1.00 0.00 N ATOM 454 CZ ARG A 33 -0.732 14.760 6.366 1.00 0.00 C ATOM 455 NH1 ARG A 33 -1.096 14.554 7.625 1.00 0.00 N ATOM 456 NH2 ARG A 33 -0.229 15.935 6.010 1.00 0.00 N ATOM 0 H ARG A 33 -0.452 8.866 3.953 1.00 0.00 H new ATOM 0 HA ARG A 33 1.323 10.935 3.281 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.200 10.051 5.969 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.996 11.585 5.680 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.835 11.866 3.795 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.691 10.633 4.700 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.503 12.519 5.760 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.118 12.185 6.781 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.580 13.985 4.506 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.483 13.652 7.903 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.989 15.298 8.315 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.052 16.097 5.043 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.124 16.676 6.703 1.00 0.00 H new ATOM 470 N ILE A 34 2.599 8.492 5.051 1.00 0.00 N ATOM 471 CA ILE A 34 3.845 7.931 5.558 1.00 0.00 C ATOM 472 C ILE A 34 4.885 7.811 4.448 1.00 0.00 C ATOM 473 O ILE A 34 6.054 7.523 4.706 1.00 0.00 O ATOM 474 CB ILE A 34 3.623 6.544 6.189 1.00 0.00 C ATOM 475 CG1 ILE A 34 3.459 5.483 5.099 1.00 0.00 C ATOM 476 CG2 ILE A 34 2.405 6.567 7.101 1.00 0.00 C ATOM 477 CD1 ILE A 34 3.338 4.075 5.639 1.00 0.00 C ATOM 0 H ILE A 34 1.798 7.864 5.113 1.00 0.00 H new ATOM 0 HA ILE A 34 4.210 8.615 6.324 1.00 0.00 H new ATOM 0 HB ILE A 34 4.497 6.289 6.788 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.572 5.714 4.509 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.313 5.532 4.424 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.260 5.580 7.540 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.559 7.298 7.895 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.522 6.840 6.522 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.225 3.376 4.810 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.235 3.824 6.205 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.467 4.009 6.291 1.00 0.00 H new ATOM 489 N HIS A 35 4.451 8.035 3.212 1.00 0.00 N ATOM 490 CA HIS A 35 5.345 7.955 2.062 1.00 0.00 C ATOM 491 C HIS A 35 5.501 9.320 1.398 1.00 0.00 C ATOM 492 O HIS A 35 5.894 9.416 0.235 1.00 0.00 O ATOM 493 CB HIS A 35 4.816 6.939 1.049 1.00 0.00 C ATOM 494 CG HIS A 35 4.494 5.606 1.650 1.00 0.00 C ATOM 495 ND1 HIS A 35 5.455 4.755 2.153 1.00 0.00 N ATOM 496 CD2 HIS A 35 3.308 4.979 1.828 1.00 0.00 C ATOM 497 CE1 HIS A 35 4.874 3.661 2.613 1.00 0.00 C ATOM 498 NE2 HIS A 35 3.571 3.772 2.429 1.00 0.00 N ATOM 0 H HIS A 35 3.486 8.273 2.981 1.00 0.00 H new ATOM 0 HA HIS A 35 6.323 7.630 2.415 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.920 7.342 0.577 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.557 6.804 0.261 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.458 4.941 2.168 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.336 5.357 1.549 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.379 2.819 3.063 1.00 0.00 H new ATOM 506 N THR A 36 5.188 10.375 2.144 1.00 0.00 N ATOM 507 CA THR A 36 5.291 11.734 1.628 1.00 0.00 C ATOM 508 C THR A 36 6.149 12.604 2.539 1.00 0.00 C ATOM 509 O THR A 36 6.975 13.386 2.069 1.00 0.00 O ATOM 510 CB THR A 36 3.903 12.383 1.475 1.00 0.00 C ATOM 511 OG1 THR A 36 3.265 12.485 2.753 1.00 0.00 O ATOM 512 CG2 THR A 36 3.028 11.574 0.529 1.00 0.00 C ATOM 0 H THR A 36 4.861 10.314 3.108 1.00 0.00 H new ATOM 0 HA THR A 36 5.762 11.665 0.647 1.00 0.00 H new ATOM 0 HB THR A 36 4.038 13.380 1.057 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.549 11.738 3.321 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.053 12.052 0.437 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.502 11.524 -0.451 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.902 10.566 0.923 1.00 0.00 H new ATOM 520 N GLY A 37 5.948 12.464 3.846 1.00 0.00 N ATOM 521 CA GLY A 37 6.711 13.244 4.802 1.00 0.00 C ATOM 522 C GLY A 37 7.442 12.376 5.807 1.00 0.00 C ATOM 523 O GLY A 37 8.575 12.673 6.185 1.00 0.00 O ATOM 0 H GLY A 37 5.270 11.824 4.259 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.432 13.862 4.268 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.041 13.921 5.331 1.00 0.00 H new ATOM 527 N GLU A 38 6.793 11.300 6.241 1.00 0.00 N ATOM 528 CA GLU A 38 7.388 10.388 7.210 1.00 0.00 C ATOM 529 C GLU A 38 8.597 9.673 6.613 1.00 0.00 C ATOM 530 O GLU A 38 8.472 8.914 5.652 1.00 0.00 O ATOM 531 CB GLU A 38 6.355 9.361 7.679 1.00 0.00 C ATOM 532 CG GLU A 38 6.647 8.789 9.056 1.00 0.00 C ATOM 533 CD GLU A 38 7.812 7.818 9.049 1.00 0.00 C ATOM 534 OE1 GLU A 38 8.971 8.280 9.113 1.00 0.00 O ATOM 535 OE2 GLU A 38 7.564 6.596 8.980 1.00 0.00 O ATOM 0 H GLU A 38 5.855 11.039 5.937 1.00 0.00 H new ATOM 0 HA GLU A 38 7.720 10.975 8.066 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.370 9.828 7.690 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.313 8.545 6.957 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.863 9.605 9.746 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.758 8.282 9.431 1.00 0.00 H new ATOM 542 N LYS A 39 9.768 9.923 7.189 1.00 0.00 N ATOM 543 CA LYS A 39 11.001 9.304 6.717 1.00 0.00 C ATOM 544 C LYS A 39 11.584 8.375 7.776 1.00 0.00 C ATOM 545 O LYS A 39 12.476 8.746 8.539 1.00 0.00 O ATOM 546 CB LYS A 39 12.026 10.379 6.346 1.00 0.00 C ATOM 547 CG LYS A 39 13.375 9.816 5.935 1.00 0.00 C ATOM 548 CD LYS A 39 14.358 10.922 5.587 1.00 0.00 C ATOM 549 CE LYS A 39 14.020 11.567 4.251 1.00 0.00 C ATOM 550 NZ LYS A 39 13.045 12.682 4.405 1.00 0.00 N ATOM 0 H LYS A 39 9.889 10.550 7.984 1.00 0.00 H new ATOM 0 HA LYS A 39 10.766 8.714 5.831 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.629 10.981 5.529 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.164 11.047 7.196 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.780 9.210 6.746 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.249 9.157 5.076 1.00 0.00 H new ATOM 0 HD2 LYS A 39 14.348 11.679 6.371 1.00 0.00 H new ATOM 0 HD3 LYS A 39 15.368 10.514 5.550 1.00 0.00 H new ATOM 0 HE2 LYS A 39 14.932 11.943 3.788 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.608 10.815 3.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.188 12.472 3.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.795 12.789 5.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.470 13.566 4.059 1.00 0.00 H new ATOM 564 N PRO A 40 11.071 7.136 7.825 1.00 0.00 N ATOM 565 CA PRO A 40 11.528 6.127 8.785 1.00 0.00 C ATOM 566 C PRO A 40 12.940 5.637 8.483 1.00 0.00 C ATOM 567 O PRO A 40 13.788 5.571 9.373 1.00 0.00 O ATOM 568 CB PRO A 40 10.518 4.990 8.613 1.00 0.00 C ATOM 569 CG PRO A 40 10.005 5.147 7.223 1.00 0.00 C ATOM 570 CD PRO A 40 10.006 6.625 6.946 1.00 0.00 C ATOM 0 HA PRO A 40 11.576 6.522 9.800 1.00 0.00 H new ATOM 0 HB2 PRO A 40 10.989 4.017 8.754 1.00 0.00 H new ATOM 0 HB3 PRO A 40 9.712 5.062 9.343 1.00 0.00 H new ATOM 0 HG2 PRO A 40 10.637 4.616 6.511 1.00 0.00 H new ATOM 0 HG3 PRO A 40 9.001 4.733 7.128 1.00 0.00 H new ATOM 0 HD2 PRO A 40 10.214 6.837 5.897 1.00 0.00 H new ATOM 0 HD3 PRO A 40 9.042 7.078 7.178 1.00 0.00 H new ATOM 578 N SER A 41 13.185 5.294 7.223 1.00 0.00 N ATOM 579 CA SER A 41 14.494 4.806 6.804 1.00 0.00 C ATOM 580 C SER A 41 15.072 3.844 7.838 1.00 0.00 C ATOM 581 O SER A 41 16.239 3.945 8.212 1.00 0.00 O ATOM 582 CB SER A 41 15.454 5.978 6.588 1.00 0.00 C ATOM 583 OG SER A 41 15.267 6.561 5.310 1.00 0.00 O ATOM 0 H SER A 41 12.494 5.345 6.474 1.00 0.00 H new ATOM 0 HA SER A 41 14.370 4.269 5.863 1.00 0.00 H new ATOM 0 HB2 SER A 41 15.295 6.730 7.361 1.00 0.00 H new ATOM 0 HB3 SER A 41 16.483 5.632 6.687 1.00 0.00 H new ATOM 0 HG SER A 41 15.891 7.308 5.197 1.00 0.00 H new ATOM 589 N GLY A 42 14.243 2.911 8.297 1.00 0.00 N ATOM 590 CA GLY A 42 14.688 1.944 9.284 1.00 0.00 C ATOM 591 C GLY A 42 14.459 0.514 8.839 1.00 0.00 C ATOM 592 O GLY A 42 15.386 -0.189 8.435 1.00 0.00 O ATOM 0 H GLY A 42 13.272 2.808 8.003 1.00 0.00 H new ATOM 0 HA2 GLY A 42 15.749 2.094 9.482 1.00 0.00 H new ATOM 0 HA3 GLY A 42 14.161 2.118 10.222 1.00 0.00 H new ATOM 596 N PRO A 43 13.199 0.062 8.911 1.00 0.00 N ATOM 597 CA PRO A 43 12.821 -1.299 8.518 1.00 0.00 C ATOM 598 C PRO A 43 12.915 -1.514 7.011 1.00 0.00 C ATOM 599 O PRO A 43 12.633 -2.602 6.511 1.00 0.00 O ATOM 600 CB PRO A 43 11.368 -1.413 8.984 1.00 0.00 C ATOM 601 CG PRO A 43 10.866 -0.011 9.007 1.00 0.00 C ATOM 602 CD PRO A 43 12.044 0.845 9.383 1.00 0.00 C ATOM 0 HA PRO A 43 13.483 -2.047 8.954 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.782 -2.032 8.305 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.304 -1.873 9.970 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.469 0.277 8.034 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.056 0.102 9.728 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.999 1.823 8.904 1.00 0.00 H new ATOM 0 HD3 PRO A 43 12.088 1.018 10.458 1.00 0.00 H new ATOM 610 N SER A 44 13.315 -0.469 6.293 1.00 0.00 N ATOM 611 CA SER A 44 13.443 -0.543 4.842 1.00 0.00 C ATOM 612 C SER A 44 12.377 -1.458 4.248 1.00 0.00 C ATOM 613 O SER A 44 12.658 -2.263 3.360 1.00 0.00 O ATOM 614 CB SER A 44 14.835 -1.046 4.457 1.00 0.00 C ATOM 615 OG SER A 44 15.814 -0.040 4.655 1.00 0.00 O ATOM 0 H SER A 44 13.556 0.438 6.692 1.00 0.00 H new ATOM 0 HA SER A 44 13.302 0.460 4.438 1.00 0.00 H new ATOM 0 HB2 SER A 44 15.085 -1.924 5.053 1.00 0.00 H new ATOM 0 HB3 SER A 44 14.836 -1.358 3.413 1.00 0.00 H new ATOM 0 HG SER A 44 16.695 -0.387 4.403 1.00 0.00 H new ATOM 621 N SER A 45 11.151 -1.329 4.746 1.00 0.00 N ATOM 622 CA SER A 45 10.042 -2.147 4.269 1.00 0.00 C ATOM 623 C SER A 45 9.311 -1.456 3.122 1.00 0.00 C ATOM 624 O SER A 45 9.620 -0.318 2.771 1.00 0.00 O ATOM 625 CB SER A 45 9.066 -2.437 5.410 1.00 0.00 C ATOM 626 OG SER A 45 8.361 -1.266 5.787 1.00 0.00 O ATOM 0 H SER A 45 10.901 -0.666 5.480 1.00 0.00 H new ATOM 0 HA SER A 45 10.450 -3.089 3.902 1.00 0.00 H new ATOM 0 HB2 SER A 45 8.359 -3.207 5.102 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.611 -2.830 6.268 1.00 0.00 H new ATOM 0 HG SER A 45 7.742 -1.477 6.517 1.00 0.00 H new ATOM 632 N GLY A 46 8.339 -2.153 2.542 1.00 0.00 N ATOM 633 CA GLY A 46 7.579 -1.591 1.441 1.00 0.00 C ATOM 634 C GLY A 46 6.896 -2.656 0.605 1.00 0.00 C ATOM 635 O GLY A 46 7.126 -3.841 0.841 1.00 0.00 O ATOM 0 H GLY A 46 8.064 -3.097 2.815 1.00 0.00 H new ATOM 0 HA2 GLY A 46 6.828 -0.905 1.834 1.00 0.00 H new ATOM 0 HA3 GLY A 46 8.244 -1.006 0.806 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 2.131 2.582 2.079 1.00 0.00 ZN