USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=16 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 25:sc= 1.11 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 55:sc= 0.56 USER MOD Single : A 8 SER OG : rot 180:sc= 0 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 11 LYS NZ :NH3+ -151:sc= -0.216 (180deg=-1.09) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -1.57 X(o=-1.6,f=-2!) USER MOD Single : A 14 GLN : amide:sc= -2.1 K(o=-2.1,f=-4.4!) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc=-0.00193 USER MOD Single : A 27 HIS : no HD1:sc= -2.42 X(o=-2.4,f=-2.3!) USER MOD Single : A 29 ASN :FLIP amide:sc= -0.0103 F(o=-0.78,f=-0.01) USER MOD Single : A 30 GLN : amide:sc= -1.4 K(o=-1.4,f=-2.9) USER MOD Single : A 32 GLN : amide:sc= -0.0309 K(o=-0.031,f=-1.7!) USER MOD Single : A 36 THR OG1 : rot -61:sc= 1.16 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 17.994 -16.749 -6.696 1.00 0.00 N ATOM 2 CA GLY A 1 16.657 -16.204 -6.835 1.00 0.00 C ATOM 3 C GLY A 1 15.914 -16.147 -5.515 1.00 0.00 C ATOM 4 O GLY A 1 15.710 -17.172 -4.866 1.00 0.00 O ATOM 0 H1 GLY A 1 18.460 -16.767 -7.626 1.00 0.00 H new ATOM 0 H2 GLY A 1 18.545 -16.155 -6.044 1.00 0.00 H new ATOM 0 H3 GLY A 1 17.937 -17.716 -6.319 1.00 0.00 H new ATOM 0 HA2 GLY A 1 16.719 -15.201 -7.257 1.00 0.00 H new ATOM 0 HA3 GLY A 1 16.091 -16.812 -7.541 1.00 0.00 H new ATOM 8 N SER A 2 15.509 -14.945 -5.117 1.00 0.00 N ATOM 9 CA SER A 2 14.789 -14.758 -3.863 1.00 0.00 C ATOM 10 C SER A 2 13.575 -13.855 -4.063 1.00 0.00 C ATOM 11 O SER A 2 13.623 -12.893 -4.831 1.00 0.00 O ATOM 12 CB SER A 2 15.715 -14.159 -2.803 1.00 0.00 C ATOM 13 OG SER A 2 16.655 -15.117 -2.348 1.00 0.00 O ATOM 0 H SER A 2 15.667 -14.087 -5.645 1.00 0.00 H new ATOM 0 HA SER A 2 14.442 -15.734 -3.523 1.00 0.00 H new ATOM 0 HB2 SER A 2 16.240 -13.299 -3.218 1.00 0.00 H new ATOM 0 HB3 SER A 2 15.124 -13.797 -1.962 1.00 0.00 H new ATOM 0 HG SER A 2 17.236 -14.710 -1.672 1.00 0.00 H new ATOM 19 N SER A 3 12.488 -14.172 -3.367 1.00 0.00 N ATOM 20 CA SER A 3 11.260 -13.392 -3.470 1.00 0.00 C ATOM 21 C SER A 3 10.341 -13.667 -2.283 1.00 0.00 C ATOM 22 O SER A 3 10.475 -14.683 -1.602 1.00 0.00 O ATOM 23 CB SER A 3 10.535 -13.714 -4.777 1.00 0.00 C ATOM 24 OG SER A 3 11.092 -12.992 -5.861 1.00 0.00 O ATOM 0 H SER A 3 12.433 -14.963 -2.726 1.00 0.00 H new ATOM 0 HA SER A 3 11.528 -12.335 -3.463 1.00 0.00 H new ATOM 0 HB2 SER A 3 10.598 -14.783 -4.978 1.00 0.00 H new ATOM 0 HB3 SER A 3 9.477 -13.470 -4.679 1.00 0.00 H new ATOM 0 HG SER A 3 12.024 -12.765 -5.659 1.00 0.00 H new ATOM 30 N GLY A 4 9.406 -12.753 -2.043 1.00 0.00 N ATOM 31 CA GLY A 4 8.478 -12.914 -0.939 1.00 0.00 C ATOM 32 C GLY A 4 7.377 -11.872 -0.950 1.00 0.00 C ATOM 33 O GLY A 4 7.548 -10.773 -0.425 1.00 0.00 O ATOM 0 H GLY A 4 9.275 -11.904 -2.593 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.033 -13.908 -0.984 1.00 0.00 H new ATOM 0 HA3 GLY A 4 9.024 -12.851 0.002 1.00 0.00 H new ATOM 37 N SER A 5 6.243 -12.218 -1.552 1.00 0.00 N ATOM 38 CA SER A 5 5.112 -11.302 -1.635 1.00 0.00 C ATOM 39 C SER A 5 4.833 -10.659 -0.280 1.00 0.00 C ATOM 40 O SER A 5 4.726 -11.346 0.736 1.00 0.00 O ATOM 41 CB SER A 5 3.865 -12.041 -2.127 1.00 0.00 C ATOM 42 OG SER A 5 2.966 -11.153 -2.768 1.00 0.00 O ATOM 0 H SER A 5 6.084 -13.126 -1.989 1.00 0.00 H new ATOM 0 HA SER A 5 5.365 -10.516 -2.346 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.156 -12.831 -2.819 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.368 -12.522 -1.285 1.00 0.00 H new ATOM 0 HG SER A 5 2.179 -11.649 -3.075 1.00 0.00 H new ATOM 48 N SER A 6 4.717 -9.335 -0.274 1.00 0.00 N ATOM 49 CA SER A 6 4.456 -8.596 0.956 1.00 0.00 C ATOM 50 C SER A 6 3.019 -8.811 1.423 1.00 0.00 C ATOM 51 O SER A 6 2.126 -8.028 1.100 1.00 0.00 O ATOM 52 CB SER A 6 4.718 -7.104 0.746 1.00 0.00 C ATOM 53 OG SER A 6 3.953 -6.599 -0.335 1.00 0.00 O ATOM 0 H SER A 6 4.800 -8.752 -1.107 1.00 0.00 H new ATOM 0 HA SER A 6 5.131 -8.970 1.726 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.473 -6.557 1.656 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.778 -6.941 0.552 1.00 0.00 H new ATOM 0 HG SER A 6 3.005 -6.795 -0.185 1.00 0.00 H new ATOM 59 N GLY A 7 2.804 -9.878 2.186 1.00 0.00 N ATOM 60 CA GLY A 7 1.475 -10.178 2.686 1.00 0.00 C ATOM 61 C GLY A 7 0.536 -10.646 1.592 1.00 0.00 C ATOM 62 O GLY A 7 0.465 -10.037 0.524 1.00 0.00 O ATOM 0 H GLY A 7 3.527 -10.540 2.467 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.545 -10.948 3.455 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.060 -9.289 3.161 1.00 0.00 H new ATOM 66 N SER A 8 -0.184 -11.731 1.856 1.00 0.00 N ATOM 67 CA SER A 8 -1.119 -12.283 0.883 1.00 0.00 C ATOM 68 C SER A 8 -2.547 -11.840 1.189 1.00 0.00 C ATOM 69 O SER A 8 -3.305 -12.556 1.842 1.00 0.00 O ATOM 70 CB SER A 8 -1.038 -13.811 0.877 1.00 0.00 C ATOM 71 OG SER A 8 0.274 -14.251 0.575 1.00 0.00 O ATOM 0 H SER A 8 -0.138 -12.245 2.736 1.00 0.00 H new ATOM 0 HA SER A 8 -0.844 -11.907 -0.102 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.340 -14.198 1.850 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.737 -14.212 0.144 1.00 0.00 H new ATOM 0 HG SER A 8 0.300 -15.231 0.579 1.00 0.00 H new ATOM 77 N SER A 9 -2.906 -10.653 0.710 1.00 0.00 N ATOM 78 CA SER A 9 -4.241 -10.110 0.934 1.00 0.00 C ATOM 79 C SER A 9 -4.442 -8.819 0.146 1.00 0.00 C ATOM 80 O SER A 9 -3.675 -7.866 0.286 1.00 0.00 O ATOM 81 CB SER A 9 -4.465 -9.851 2.425 1.00 0.00 C ATOM 82 OG SER A 9 -5.608 -9.040 2.636 1.00 0.00 O ATOM 0 H SER A 9 -2.291 -10.049 0.164 1.00 0.00 H new ATOM 0 HA SER A 9 -4.968 -10.844 0.586 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.587 -10.800 2.948 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.587 -9.364 2.849 1.00 0.00 H new ATOM 0 HG SER A 9 -5.730 -8.890 3.597 1.00 0.00 H new ATOM 88 N THR A 10 -5.480 -8.796 -0.684 1.00 0.00 N ATOM 89 CA THR A 10 -5.783 -7.624 -1.496 1.00 0.00 C ATOM 90 C THR A 10 -7.022 -6.902 -0.979 1.00 0.00 C ATOM 91 O THR A 10 -8.053 -7.523 -0.719 1.00 0.00 O ATOM 92 CB THR A 10 -6.004 -8.005 -2.972 1.00 0.00 C ATOM 93 OG1 THR A 10 -6.255 -6.829 -3.749 1.00 0.00 O ATOM 94 CG2 THR A 10 -7.171 -8.971 -3.113 1.00 0.00 C ATOM 0 H THR A 10 -6.125 -9.576 -0.812 1.00 0.00 H new ATOM 0 HA THR A 10 -4.922 -6.959 -1.425 1.00 0.00 H new ATOM 0 HB THR A 10 -5.101 -8.495 -3.337 1.00 0.00 H new ATOM 0 HG1 THR A 10 -6.393 -7.079 -4.686 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.308 -9.226 -4.164 1.00 0.00 H new ATOM 0 HG22 THR A 10 -6.964 -9.877 -2.544 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.079 -8.503 -2.732 1.00 0.00 H new ATOM 102 N LYS A 11 -6.915 -5.586 -0.831 1.00 0.00 N ATOM 103 CA LYS A 11 -8.028 -4.777 -0.346 1.00 0.00 C ATOM 104 C LYS A 11 -8.486 -3.788 -1.413 1.00 0.00 C ATOM 105 O LYS A 11 -7.721 -3.424 -2.306 1.00 0.00 O ATOM 106 CB LYS A 11 -7.623 -4.024 0.923 1.00 0.00 C ATOM 107 CG LYS A 11 -8.778 -3.776 1.878 1.00 0.00 C ATOM 108 CD LYS A 11 -8.902 -4.889 2.904 1.00 0.00 C ATOM 109 CE LYS A 11 -9.837 -5.989 2.423 1.00 0.00 C ATOM 110 NZ LYS A 11 -11.205 -5.471 2.145 1.00 0.00 N ATOM 0 H LYS A 11 -6.069 -5.056 -1.040 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.857 -5.445 -0.115 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.850 -4.591 1.441 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.182 -3.067 0.643 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.631 -2.824 2.388 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.707 -3.695 1.314 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.917 -5.310 3.107 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.273 -4.480 3.844 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.430 -6.443 1.519 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.892 -6.774 3.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -11.901 -6.227 2.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.410 -4.674 2.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.260 -5.149 1.158 1.00 0.00 H new ATOM 124 N SER A 12 -9.739 -3.355 -1.312 1.00 0.00 N ATOM 125 CA SER A 12 -10.300 -2.409 -2.270 1.00 0.00 C ATOM 126 C SER A 12 -9.260 -1.371 -2.681 1.00 0.00 C ATOM 127 O SER A 12 -8.938 -1.232 -3.862 1.00 0.00 O ATOM 128 CB SER A 12 -11.524 -1.712 -1.673 1.00 0.00 C ATOM 129 OG SER A 12 -12.521 -2.652 -1.312 1.00 0.00 O ATOM 0 H SER A 12 -10.384 -3.644 -0.577 1.00 0.00 H new ATOM 0 HA SER A 12 -10.604 -2.965 -3.157 1.00 0.00 H new ATOM 0 HB2 SER A 12 -11.227 -1.137 -0.796 1.00 0.00 H new ATOM 0 HB3 SER A 12 -11.931 -1.004 -2.395 1.00 0.00 H new ATOM 0 HG SER A 12 -13.292 -2.181 -0.931 1.00 0.00 H new ATOM 135 N HIS A 13 -8.738 -0.644 -1.699 1.00 0.00 N ATOM 136 CA HIS A 13 -7.733 0.381 -1.957 1.00 0.00 C ATOM 137 C HIS A 13 -6.366 -0.054 -1.437 1.00 0.00 C ATOM 138 O HIS A 13 -6.099 0.012 -0.238 1.00 0.00 O ATOM 139 CB HIS A 13 -8.143 1.702 -1.305 1.00 0.00 C ATOM 140 CG HIS A 13 -9.616 1.965 -1.358 1.00 0.00 C ATOM 141 ND1 HIS A 13 -10.254 2.453 -2.478 1.00 0.00 N ATOM 142 CD2 HIS A 13 -10.578 1.802 -0.420 1.00 0.00 C ATOM 143 CE1 HIS A 13 -11.545 2.581 -2.227 1.00 0.00 C ATOM 144 NE2 HIS A 13 -11.768 2.192 -0.984 1.00 0.00 N ATOM 0 H HIS A 13 -8.994 -0.745 -0.717 1.00 0.00 H new ATOM 0 HA HIS A 13 -7.663 0.523 -3.035 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -7.820 1.699 -0.264 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -7.618 2.520 -1.799 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -10.436 1.434 0.585 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -12.291 2.942 -2.920 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -12.676 2.183 -0.519 1.00 0.00 H new ATOM 152 N GLN A 14 -5.506 -0.498 -2.348 1.00 0.00 N ATOM 153 CA GLN A 14 -4.168 -0.946 -1.980 1.00 0.00 C ATOM 154 C GLN A 14 -3.133 0.135 -2.274 1.00 0.00 C ATOM 155 O GLN A 14 -3.151 0.754 -3.339 1.00 0.00 O ATOM 156 CB GLN A 14 -3.811 -2.228 -2.733 1.00 0.00 C ATOM 157 CG GLN A 14 -2.693 -3.025 -2.081 1.00 0.00 C ATOM 158 CD GLN A 14 -3.204 -4.010 -1.047 1.00 0.00 C ATOM 159 OE1 GLN A 14 -4.291 -3.839 -0.495 1.00 0.00 O ATOM 160 NE2 GLN A 14 -2.420 -5.047 -0.780 1.00 0.00 N ATOM 0 H GLN A 14 -5.712 -0.557 -3.345 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.162 -1.149 -0.909 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.699 -2.856 -2.806 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.517 -1.972 -3.751 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.141 -3.565 -2.850 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.991 -2.339 -1.608 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.527 -5.149 -1.262 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.711 -5.743 -0.093 1.00 0.00 H new ATOM 169 N CYS A 15 -2.232 0.358 -1.324 1.00 0.00 N ATOM 170 CA CYS A 15 -1.189 1.365 -1.479 1.00 0.00 C ATOM 171 C CYS A 15 -0.231 0.987 -2.606 1.00 0.00 C ATOM 172 O CYS A 15 -0.204 -0.161 -3.053 1.00 0.00 O ATOM 173 CB CYS A 15 -0.413 1.533 -0.171 1.00 0.00 C ATOM 174 SG CYS A 15 0.740 2.943 -0.166 1.00 0.00 S ATOM 0 H CYS A 15 -2.203 -0.146 -0.437 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.668 2.311 -1.733 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.123 1.655 0.647 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.147 0.619 0.027 1.00 0.00 H new ATOM 179 N HIS A 16 0.553 1.959 -3.060 1.00 0.00 N ATOM 180 CA HIS A 16 1.513 1.728 -4.134 1.00 0.00 C ATOM 181 C HIS A 16 2.944 1.825 -3.613 1.00 0.00 C ATOM 182 O HIS A 16 3.867 1.262 -4.201 1.00 0.00 O ATOM 183 CB HIS A 16 1.299 2.737 -5.263 1.00 0.00 C ATOM 184 CG HIS A 16 0.329 2.273 -6.305 1.00 0.00 C ATOM 185 ND1 HIS A 16 0.675 1.413 -7.326 1.00 0.00 N ATOM 186 CD2 HIS A 16 -0.984 2.552 -6.479 1.00 0.00 C ATOM 187 CE1 HIS A 16 -0.383 1.185 -8.084 1.00 0.00 C ATOM 188 NE2 HIS A 16 -1.403 1.864 -7.591 1.00 0.00 N ATOM 0 H HIS A 16 0.543 2.914 -2.701 1.00 0.00 H new ATOM 0 HA HIS A 16 1.353 0.722 -4.521 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.942 3.675 -4.838 1.00 0.00 H new ATOM 0 HB3 HIS A 16 2.257 2.947 -5.738 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.590 3.196 -5.859 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -0.409 0.551 -8.958 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -2.348 1.875 -7.974 1.00 0.00 H new ATOM 196 N GLU A 17 3.119 2.543 -2.508 1.00 0.00 N ATOM 197 CA GLU A 17 4.438 2.715 -1.911 1.00 0.00 C ATOM 198 C GLU A 17 4.876 1.445 -1.186 1.00 0.00 C ATOM 199 O GLU A 17 6.035 1.037 -1.270 1.00 0.00 O ATOM 200 CB GLU A 17 4.432 3.895 -0.937 1.00 0.00 C ATOM 201 CG GLU A 17 3.774 5.144 -1.499 1.00 0.00 C ATOM 202 CD GLU A 17 4.536 5.727 -2.673 1.00 0.00 C ATOM 203 OE1 GLU A 17 5.424 6.575 -2.442 1.00 0.00 O ATOM 204 OE2 GLU A 17 4.245 5.336 -3.823 1.00 0.00 O ATOM 0 H GLU A 17 2.365 3.014 -2.009 1.00 0.00 H new ATOM 0 HA GLU A 17 5.148 2.919 -2.713 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.913 3.600 -0.025 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.459 4.130 -0.657 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.758 4.905 -1.813 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.696 5.894 -0.712 1.00 0.00 H new ATOM 211 N CYS A 18 3.941 0.826 -0.473 1.00 0.00 N ATOM 212 CA CYS A 18 4.229 -0.396 0.269 1.00 0.00 C ATOM 213 C CYS A 18 3.336 -1.540 -0.202 1.00 0.00 C ATOM 214 O CYS A 18 3.775 -2.686 -0.297 1.00 0.00 O ATOM 215 CB CYS A 18 4.032 -0.165 1.768 1.00 0.00 C ATOM 216 SG CYS A 18 2.344 0.341 2.228 1.00 0.00 S ATOM 0 H CYS A 18 2.977 1.150 -0.393 1.00 0.00 H new ATOM 0 HA CYS A 18 5.268 -0.669 0.084 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.283 -1.082 2.302 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.733 0.600 2.102 1.00 0.00 H new ATOM 221 N GLY A 19 2.079 -1.221 -0.496 1.00 0.00 N ATOM 222 CA GLY A 19 1.144 -2.232 -0.954 1.00 0.00 C ATOM 223 C GLY A 19 0.200 -2.686 0.141 1.00 0.00 C ATOM 224 O GLY A 19 -0.347 -3.788 0.082 1.00 0.00 O ATOM 0 H GLY A 19 1.692 -0.280 -0.425 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.565 -1.836 -1.788 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.699 -3.091 -1.331 1.00 0.00 H new ATOM 228 N ARG A 20 0.007 -1.836 1.145 1.00 0.00 N ATOM 229 CA ARG A 20 -0.876 -2.158 2.260 1.00 0.00 C ATOM 230 C ARG A 20 -2.336 -2.151 1.816 1.00 0.00 C ATOM 231 O ARG A 20 -2.683 -1.557 0.796 1.00 0.00 O ATOM 232 CB ARG A 20 -0.674 -1.160 3.402 1.00 0.00 C ATOM 233 CG ARG A 20 0.391 -1.584 4.399 1.00 0.00 C ATOM 234 CD ARG A 20 0.109 -1.027 5.786 1.00 0.00 C ATOM 235 NE ARG A 20 0.867 -1.725 6.821 1.00 0.00 N ATOM 236 CZ ARG A 20 2.133 -1.451 7.116 1.00 0.00 C ATOM 237 NH1 ARG A 20 2.778 -0.498 6.458 1.00 0.00 N ATOM 238 NH2 ARG A 20 2.755 -2.129 8.071 1.00 0.00 N ATOM 0 H ARG A 20 0.450 -0.920 1.209 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.626 -3.159 2.612 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.402 -0.191 2.983 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.619 -1.026 3.928 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.435 -2.672 4.445 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.367 -1.239 4.059 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.358 0.034 5.808 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.957 -1.109 6.000 1.00 0.00 H new ATOM 0 HE ARG A 20 0.399 -2.463 7.346 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.302 0.026 5.724 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.750 -0.289 6.686 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.261 -2.862 8.580 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.727 -1.917 8.296 1.00 0.00 H new ATOM 252 N GLY A 21 -3.187 -2.818 2.590 1.00 0.00 N ATOM 253 CA GLY A 21 -4.599 -2.877 2.260 1.00 0.00 C ATOM 254 C GLY A 21 -5.461 -2.144 3.268 1.00 0.00 C ATOM 255 O GLY A 21 -5.393 -2.414 4.468 1.00 0.00 O ATOM 0 H GLY A 21 -2.924 -3.318 3.439 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.756 -2.446 1.271 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.913 -3.919 2.207 1.00 0.00 H new ATOM 259 N PHE A 22 -6.274 -1.212 2.782 1.00 0.00 N ATOM 260 CA PHE A 22 -7.151 -0.435 3.650 1.00 0.00 C ATOM 261 C PHE A 22 -8.602 -0.538 3.189 1.00 0.00 C ATOM 262 O PHE A 22 -8.915 -0.297 2.023 1.00 0.00 O ATOM 263 CB PHE A 22 -6.714 1.031 3.671 1.00 0.00 C ATOM 264 CG PHE A 22 -5.333 1.237 4.223 1.00 0.00 C ATOM 265 CD1 PHE A 22 -5.130 1.374 5.587 1.00 0.00 C ATOM 266 CD2 PHE A 22 -4.236 1.295 3.377 1.00 0.00 C ATOM 267 CE1 PHE A 22 -3.859 1.563 6.097 1.00 0.00 C ATOM 268 CE2 PHE A 22 -2.964 1.483 3.882 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.775 1.619 5.244 1.00 0.00 C ATOM 0 H PHE A 22 -6.344 -0.976 1.792 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.078 -0.843 4.658 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.754 1.428 2.657 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.424 1.605 4.267 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.974 1.333 6.259 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.378 1.192 2.311 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.714 1.667 7.162 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.118 1.524 3.212 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.782 1.769 5.640 1.00 0.00 H new ATOM 279 N THR A 23 -9.486 -0.899 4.115 1.00 0.00 N ATOM 280 CA THR A 23 -10.904 -1.037 3.805 1.00 0.00 C ATOM 281 C THR A 23 -11.518 0.307 3.429 1.00 0.00 C ATOM 282 O THR A 23 -12.223 0.421 2.426 1.00 0.00 O ATOM 283 CB THR A 23 -11.684 -1.630 4.993 1.00 0.00 C ATOM 284 OG1 THR A 23 -11.158 -2.919 5.329 1.00 0.00 O ATOM 285 CG2 THR A 23 -13.164 -1.751 4.663 1.00 0.00 C ATOM 0 H THR A 23 -9.245 -1.101 5.085 1.00 0.00 H new ATOM 0 HA THR A 23 -10.977 -1.717 2.956 1.00 0.00 H new ATOM 0 HB THR A 23 -11.572 -0.959 5.844 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.658 -3.289 6.086 1.00 0.00 H new ATOM 0 HG21 THR A 23 -13.694 -2.172 5.517 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.568 -0.764 4.436 1.00 0.00 H new ATOM 0 HG23 THR A 23 -13.292 -2.403 3.799 1.00 0.00 H new ATOM 293 N LEU A 24 -11.245 1.324 4.240 1.00 0.00 N ATOM 294 CA LEU A 24 -11.770 2.662 3.992 1.00 0.00 C ATOM 295 C LEU A 24 -10.754 3.515 3.239 1.00 0.00 C ATOM 296 O LEU A 24 -9.615 3.675 3.676 1.00 0.00 O ATOM 297 CB LEU A 24 -12.140 3.339 5.313 1.00 0.00 C ATOM 298 CG LEU A 24 -13.444 2.873 5.963 1.00 0.00 C ATOM 299 CD1 LEU A 24 -13.552 3.406 7.383 1.00 0.00 C ATOM 300 CD2 LEU A 24 -14.641 3.314 5.133 1.00 0.00 C ATOM 0 H LEU A 24 -10.663 1.247 5.074 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.664 2.566 3.376 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.327 3.179 6.021 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -12.206 4.413 5.142 1.00 0.00 H new ATOM 0 HG LEU A 24 -13.438 1.784 6.005 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -14.486 3.065 7.830 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.712 3.040 7.974 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.536 4.496 7.365 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -15.560 2.974 5.610 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -14.652 4.401 5.059 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -14.570 2.883 4.134 1.00 0.00 H new ATOM 312 N LYS A 25 -11.175 4.062 2.103 1.00 0.00 N ATOM 313 CA LYS A 25 -10.305 4.902 1.289 1.00 0.00 C ATOM 314 C LYS A 25 -9.558 5.912 2.155 1.00 0.00 C ATOM 315 O LYS A 25 -8.345 6.079 2.024 1.00 0.00 O ATOM 316 CB LYS A 25 -11.121 5.635 0.222 1.00 0.00 C ATOM 317 CG LYS A 25 -10.325 6.678 -0.543 1.00 0.00 C ATOM 318 CD LYS A 25 -9.355 6.033 -1.519 1.00 0.00 C ATOM 319 CE LYS A 25 -10.024 5.730 -2.851 1.00 0.00 C ATOM 320 NZ LYS A 25 -9.026 5.493 -3.931 1.00 0.00 N ATOM 0 H LYS A 25 -12.114 3.938 1.725 1.00 0.00 H new ATOM 0 HA LYS A 25 -9.574 4.258 0.800 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -11.520 4.906 -0.483 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -11.974 6.118 0.698 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.007 7.332 -1.086 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.774 7.304 0.159 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.505 6.696 -1.680 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.964 5.111 -1.089 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.661 4.852 -2.746 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.671 6.562 -3.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.521 5.290 -4.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.434 6.340 -4.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.425 4.683 -3.677 1.00 0.00 H new ATOM 334 N SER A 26 -10.289 6.581 3.040 1.00 0.00 N ATOM 335 CA SER A 26 -9.696 7.576 3.926 1.00 0.00 C ATOM 336 C SER A 26 -8.437 7.028 4.592 1.00 0.00 C ATOM 337 O SER A 26 -7.412 7.707 4.662 1.00 0.00 O ATOM 338 CB SER A 26 -10.704 8.006 4.993 1.00 0.00 C ATOM 339 OG SER A 26 -11.165 6.893 5.739 1.00 0.00 O ATOM 0 H SER A 26 -11.293 6.452 3.163 1.00 0.00 H new ATOM 0 HA SER A 26 -9.421 8.443 3.325 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.241 8.730 5.663 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.549 8.505 4.519 1.00 0.00 H new ATOM 0 HG SER A 26 -11.807 7.196 6.415 1.00 0.00 H new ATOM 345 N HIS A 27 -8.522 5.795 5.081 1.00 0.00 N ATOM 346 CA HIS A 27 -7.391 5.154 5.741 1.00 0.00 C ATOM 347 C HIS A 27 -6.154 5.180 4.848 1.00 0.00 C ATOM 348 O HIS A 27 -5.126 5.752 5.210 1.00 0.00 O ATOM 349 CB HIS A 27 -7.738 3.711 6.110 1.00 0.00 C ATOM 350 CG HIS A 27 -8.763 3.601 7.196 1.00 0.00 C ATOM 351 ND1 HIS A 27 -9.487 2.452 7.434 1.00 0.00 N ATOM 352 CD2 HIS A 27 -9.183 4.504 8.113 1.00 0.00 C ATOM 353 CE1 HIS A 27 -10.309 2.653 8.448 1.00 0.00 C ATOM 354 NE2 HIS A 27 -10.143 3.891 8.879 1.00 0.00 N ATOM 0 H HIS A 27 -9.363 5.220 5.032 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.171 5.711 6.652 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.104 3.196 5.222 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.830 3.197 6.425 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.829 5.518 8.222 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.999 1.929 8.855 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.646 4.321 9.655 1.00 0.00 H new ATOM 362 N LEU A 28 -6.261 4.555 3.680 1.00 0.00 N ATOM 363 CA LEU A 28 -5.152 4.506 2.734 1.00 0.00 C ATOM 364 C LEU A 28 -4.586 5.900 2.485 1.00 0.00 C ATOM 365 O LEU A 28 -3.372 6.092 2.452 1.00 0.00 O ATOM 366 CB LEU A 28 -5.609 3.885 1.413 1.00 0.00 C ATOM 367 CG LEU A 28 -4.682 4.096 0.216 1.00 0.00 C ATOM 368 CD1 LEU A 28 -3.374 3.346 0.414 1.00 0.00 C ATOM 369 CD2 LEU A 28 -5.364 3.654 -1.071 1.00 0.00 C ATOM 0 H LEU A 28 -7.105 4.075 3.366 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.366 3.887 3.166 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.737 2.813 1.564 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.589 4.291 1.164 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.458 5.160 0.138 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.727 3.508 -0.448 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.878 3.711 1.313 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.578 2.280 0.519 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.690 3.811 -1.913 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.619 2.596 -1.003 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.273 4.237 -1.220 1.00 0.00 H new ATOM 381 N ASN A 29 -5.477 6.872 2.311 1.00 0.00 N ATOM 382 CA ASN A 29 -5.066 8.250 2.066 1.00 0.00 C ATOM 383 C ASN A 29 -4.167 8.757 3.189 1.00 0.00 C ATOM 384 O ASN A 29 -2.991 9.048 2.972 1.00 0.00 O ATOM 385 CB ASN A 29 -6.294 9.154 1.933 1.00 0.00 C ATOM 386 CG ASN A 29 -6.782 9.259 0.501 1.00 0.00 C ATOM 387 OD1 ASN A 29 -7.144 8.124 -0.085 1.00 0.00 O flip ATOM 388 ND2 ASN A 29 -6.832 10.348 -0.071 1.00 0.00 N flip ATOM 0 H ASN A 29 -6.487 6.731 2.335 1.00 0.00 H new ATOM 0 HA ASN A 29 -4.502 8.275 1.134 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.097 8.766 2.560 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -6.051 10.149 2.305 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.544 11.195 0.419 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.162 10.403 -1.035 1.00 0.00 H new ATOM 395 N GLN A 30 -4.729 8.861 4.389 1.00 0.00 N ATOM 396 CA GLN A 30 -3.978 9.333 5.546 1.00 0.00 C ATOM 397 C GLN A 30 -2.772 8.438 5.815 1.00 0.00 C ATOM 398 O GLN A 30 -1.869 8.805 6.567 1.00 0.00 O ATOM 399 CB GLN A 30 -4.878 9.379 6.782 1.00 0.00 C ATOM 400 CG GLN A 30 -4.112 9.487 8.090 1.00 0.00 C ATOM 401 CD GLN A 30 -3.158 10.666 8.112 1.00 0.00 C ATOM 402 OE1 GLN A 30 -3.343 11.643 7.385 1.00 0.00 O ATOM 403 NE2 GLN A 30 -2.130 10.581 8.948 1.00 0.00 N ATOM 0 H GLN A 30 -5.702 8.625 4.585 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.620 10.339 5.328 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.555 10.229 6.696 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.495 8.481 6.805 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.819 9.581 8.914 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.551 8.567 8.255 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.015 9.753 9.532 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.455 11.344 9.006 1.00 0.00 H new ATOM 412 N HIS A 31 -2.764 7.262 5.194 1.00 0.00 N ATOM 413 CA HIS A 31 -1.669 6.315 5.366 1.00 0.00 C ATOM 414 C HIS A 31 -0.484 6.687 4.481 1.00 0.00 C ATOM 415 O HIS A 31 0.668 6.619 4.909 1.00 0.00 O ATOM 416 CB HIS A 31 -2.137 4.896 5.041 1.00 0.00 C ATOM 417 CG HIS A 31 -1.042 4.002 4.548 1.00 0.00 C ATOM 418 ND1 HIS A 31 -0.124 3.404 5.386 1.00 0.00 N ATOM 419 CD2 HIS A 31 -0.721 3.603 3.295 1.00 0.00 C ATOM 420 CE1 HIS A 31 0.715 2.677 4.669 1.00 0.00 C ATOM 421 NE2 HIS A 31 0.374 2.781 3.397 1.00 0.00 N ATOM 0 H HIS A 31 -3.503 6.943 4.568 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.349 6.354 6.407 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.580 4.455 5.934 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.922 4.945 4.286 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.097 3.507 6.400 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.231 3.880 2.384 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.539 2.097 5.057 1.00 0.00 H new ATOM 429 N GLN A 32 -0.775 7.080 3.245 1.00 0.00 N ATOM 430 CA GLN A 32 0.267 7.462 2.299 1.00 0.00 C ATOM 431 C GLN A 32 1.105 8.612 2.848 1.00 0.00 C ATOM 432 O GLN A 32 2.261 8.789 2.463 1.00 0.00 O ATOM 433 CB GLN A 32 -0.353 7.862 0.959 1.00 0.00 C ATOM 434 CG GLN A 32 -0.612 6.684 0.033 1.00 0.00 C ATOM 435 CD GLN A 32 -0.749 7.101 -1.417 1.00 0.00 C ATOM 436 OE1 GLN A 32 -0.637 8.281 -1.749 1.00 0.00 O ATOM 437 NE2 GLN A 32 -0.993 6.132 -2.292 1.00 0.00 N ATOM 0 H GLN A 32 -1.724 7.142 2.875 1.00 0.00 H new ATOM 0 HA GLN A 32 0.918 6.601 2.147 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.293 8.382 1.144 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.309 8.569 0.458 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.204 5.968 0.125 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.522 6.173 0.348 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.078 5.167 -1.973 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.095 6.353 -3.283 1.00 0.00 H new ATOM 446 N ARG A 33 0.515 9.390 3.749 1.00 0.00 N ATOM 447 CA ARG A 33 1.208 10.524 4.350 1.00 0.00 C ATOM 448 C ARG A 33 2.544 10.092 4.946 1.00 0.00 C ATOM 449 O ARG A 33 3.405 10.924 5.233 1.00 0.00 O ATOM 450 CB ARG A 33 0.337 11.165 5.432 1.00 0.00 C ATOM 451 CG ARG A 33 -1.107 11.374 5.008 1.00 0.00 C ATOM 452 CD ARG A 33 -1.202 11.829 3.560 1.00 0.00 C ATOM 453 NE ARG A 33 -0.649 13.167 3.369 1.00 0.00 N ATOM 454 CZ ARG A 33 -0.669 13.812 2.208 1.00 0.00 C ATOM 455 NH1 ARG A 33 -1.211 13.243 1.140 1.00 0.00 N ATOM 456 NH2 ARG A 33 -0.145 15.027 2.113 1.00 0.00 N ATOM 0 H ARG A 33 -0.441 9.256 4.079 1.00 0.00 H new ATOM 0 HA ARG A 33 1.401 11.257 3.567 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.358 10.537 6.322 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.768 12.127 5.710 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.663 10.445 5.136 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.574 12.117 5.655 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.670 11.123 2.923 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.245 11.820 3.245 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.224 13.632 4.171 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.614 12.308 1.209 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.225 13.740 0.249 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.274 15.467 2.932 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.161 15.521 1.221 1.00 0.00 H new ATOM 470 N ILE A 34 2.708 8.786 5.131 1.00 0.00 N ATOM 471 CA ILE A 34 3.939 8.244 5.693 1.00 0.00 C ATOM 472 C ILE A 34 5.056 8.225 4.654 1.00 0.00 C ATOM 473 O ILE A 34 6.213 8.507 4.966 1.00 0.00 O ATOM 474 CB ILE A 34 3.731 6.816 6.232 1.00 0.00 C ATOM 475 CG1 ILE A 34 3.623 5.821 5.074 1.00 0.00 C ATOM 476 CG2 ILE A 34 2.487 6.756 7.106 1.00 0.00 C ATOM 477 CD1 ILE A 34 3.355 4.401 5.521 1.00 0.00 C ATOM 0 H ILE A 34 2.004 8.084 4.900 1.00 0.00 H new ATOM 0 HA ILE A 34 4.224 8.897 6.518 1.00 0.00 H new ATOM 0 HB ILE A 34 4.593 6.544 6.841 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.824 6.140 4.405 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.548 5.844 4.498 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.353 5.741 7.479 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.600 7.440 7.947 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.615 7.044 6.518 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.291 3.751 4.648 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.166 4.063 6.166 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.415 4.364 6.071 1.00 0.00 H new ATOM 489 N HIS A 35 4.701 7.893 3.417 1.00 0.00 N ATOM 490 CA HIS A 35 5.673 7.840 2.331 1.00 0.00 C ATOM 491 C HIS A 35 5.964 9.238 1.795 1.00 0.00 C ATOM 492 O HIS A 35 7.054 9.506 1.288 1.00 0.00 O ATOM 493 CB HIS A 35 5.160 6.944 1.203 1.00 0.00 C ATOM 494 CG HIS A 35 4.624 5.629 1.678 1.00 0.00 C ATOM 495 ND1 HIS A 35 5.422 4.642 2.217 1.00 0.00 N ATOM 496 CD2 HIS A 35 3.361 5.142 1.695 1.00 0.00 C ATOM 497 CE1 HIS A 35 4.673 3.603 2.543 1.00 0.00 C ATOM 498 NE2 HIS A 35 3.419 3.881 2.237 1.00 0.00 N ATOM 0 H HIS A 35 3.748 7.657 3.142 1.00 0.00 H new ATOM 0 HA HIS A 35 6.599 7.421 2.724 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.376 7.471 0.660 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.971 6.763 0.497 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.432 4.704 2.344 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.474 5.650 1.347 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.027 2.683 2.985 1.00 0.00 H new ATOM 506 N THR A 36 4.983 10.127 1.908 1.00 0.00 N ATOM 507 CA THR A 36 5.133 11.497 1.433 1.00 0.00 C ATOM 508 C THR A 36 5.108 12.487 2.592 1.00 0.00 C ATOM 509 O THR A 36 4.555 13.579 2.476 1.00 0.00 O ATOM 510 CB THR A 36 4.024 11.869 0.431 1.00 0.00 C ATOM 511 OG1 THR A 36 4.181 13.228 0.008 1.00 0.00 O ATOM 512 CG2 THR A 36 2.648 11.682 1.053 1.00 0.00 C ATOM 0 H THR A 36 4.075 9.923 2.325 1.00 0.00 H new ATOM 0 HA THR A 36 6.099 11.553 0.932 1.00 0.00 H new ATOM 0 HB THR A 36 4.108 11.209 -0.432 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.113 13.822 0.784 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.881 11.951 0.327 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.520 10.640 1.347 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.556 12.321 1.931 1.00 0.00 H new ATOM 520 N GLY A 37 5.712 12.097 3.711 1.00 0.00 N ATOM 521 CA GLY A 37 5.747 12.962 4.875 1.00 0.00 C ATOM 522 C GLY A 37 7.067 12.882 5.617 1.00 0.00 C ATOM 523 O GLY A 37 8.105 13.285 5.094 1.00 0.00 O ATOM 0 H GLY A 37 6.177 11.197 3.831 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.570 13.992 4.564 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.937 12.689 5.551 1.00 0.00 H new ATOM 527 N GLU A 38 7.026 12.362 6.840 1.00 0.00 N ATOM 528 CA GLU A 38 8.228 12.233 7.655 1.00 0.00 C ATOM 529 C GLU A 38 9.174 11.188 7.069 1.00 0.00 C ATOM 530 O GLU A 38 8.761 10.327 6.291 1.00 0.00 O ATOM 531 CB GLU A 38 7.859 11.855 9.091 1.00 0.00 C ATOM 532 CG GLU A 38 8.958 12.150 10.099 1.00 0.00 C ATOM 533 CD GLU A 38 9.922 10.992 10.266 1.00 0.00 C ATOM 534 OE1 GLU A 38 9.462 9.881 10.605 1.00 0.00 O ATOM 535 OE2 GLU A 38 11.136 11.195 10.058 1.00 0.00 O ATOM 0 H GLU A 38 6.174 12.024 7.288 1.00 0.00 H new ATOM 0 HA GLU A 38 8.738 13.197 7.660 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.958 12.396 9.380 1.00 0.00 H new ATOM 0 HB3 GLU A 38 7.619 10.792 9.128 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.510 13.034 9.781 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.508 12.385 11.063 1.00 0.00 H new ATOM 542 N LYS A 39 10.445 11.271 7.447 1.00 0.00 N ATOM 543 CA LYS A 39 11.451 10.334 6.961 1.00 0.00 C ATOM 544 C LYS A 39 11.199 9.974 5.500 1.00 0.00 C ATOM 545 O LYS A 39 11.096 8.804 5.133 1.00 0.00 O ATOM 546 CB LYS A 39 11.451 9.065 7.817 1.00 0.00 C ATOM 547 CG LYS A 39 10.121 8.330 7.815 1.00 0.00 C ATOM 548 CD LYS A 39 10.289 6.874 8.216 1.00 0.00 C ATOM 549 CE LYS A 39 8.991 6.292 8.756 1.00 0.00 C ATOM 550 NZ LYS A 39 9.197 4.947 9.362 1.00 0.00 N ATOM 0 H LYS A 39 10.803 11.978 8.089 1.00 0.00 H new ATOM 0 HA LYS A 39 12.426 10.816 7.035 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.229 8.393 7.455 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.709 9.329 8.843 1.00 0.00 H new ATOM 0 HG2 LYS A 39 9.432 8.821 8.502 1.00 0.00 H new ATOM 0 HG3 LYS A 39 9.675 8.386 6.822 1.00 0.00 H new ATOM 0 HD2 LYS A 39 10.619 6.294 7.354 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.069 6.791 8.973 1.00 0.00 H new ATOM 0 HE2 LYS A 39 8.573 6.967 9.503 1.00 0.00 H new ATOM 0 HE3 LYS A 39 8.262 6.219 7.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 8.290 4.584 9.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 9.572 4.296 8.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 9.873 5.021 10.149 1.00 0.00 H new ATOM 564 N PRO A 40 11.099 11.003 4.646 1.00 0.00 N ATOM 565 CA PRO A 40 10.860 10.820 3.211 1.00 0.00 C ATOM 566 C PRO A 40 12.064 10.216 2.496 1.00 0.00 C ATOM 567 O PRO A 40 13.080 9.910 3.120 1.00 0.00 O ATOM 568 CB PRO A 40 10.599 12.243 2.710 1.00 0.00 C ATOM 569 CG PRO A 40 11.303 13.122 3.685 1.00 0.00 C ATOM 570 CD PRO A 40 11.211 12.424 5.014 1.00 0.00 C ATOM 0 HA PRO A 40 10.039 10.129 3.019 1.00 0.00 H new ATOM 0 HB2 PRO A 40 10.984 12.384 1.700 1.00 0.00 H new ATOM 0 HB3 PRO A 40 9.532 12.462 2.678 1.00 0.00 H new ATOM 0 HG2 PRO A 40 12.343 13.273 3.395 1.00 0.00 H new ATOM 0 HG3 PRO A 40 10.838 14.107 3.729 1.00 0.00 H new ATOM 0 HD2 PRO A 40 12.092 12.612 5.628 1.00 0.00 H new ATOM 0 HD3 PRO A 40 10.346 12.760 5.586 1.00 0.00 H new ATOM 578 N SER A 41 11.942 10.047 1.183 1.00 0.00 N ATOM 579 CA SER A 41 13.020 9.476 0.383 1.00 0.00 C ATOM 580 C SER A 41 14.080 10.527 0.070 1.00 0.00 C ATOM 581 O SER A 41 13.848 11.725 0.228 1.00 0.00 O ATOM 582 CB SER A 41 12.464 8.893 -0.918 1.00 0.00 C ATOM 583 OG SER A 41 11.587 7.810 -0.658 1.00 0.00 O ATOM 0 H SER A 41 11.108 10.297 0.651 1.00 0.00 H new ATOM 0 HA SER A 41 13.485 8.678 0.962 1.00 0.00 H new ATOM 0 HB2 SER A 41 11.935 9.669 -1.471 1.00 0.00 H new ATOM 0 HB3 SER A 41 13.286 8.556 -1.550 1.00 0.00 H new ATOM 0 HG SER A 41 11.244 7.456 -1.505 1.00 0.00 H new ATOM 589 N GLY A 42 15.246 10.069 -0.375 1.00 0.00 N ATOM 590 CA GLY A 42 16.326 10.981 -0.703 1.00 0.00 C ATOM 591 C GLY A 42 16.813 10.814 -2.128 1.00 0.00 C ATOM 592 O GLY A 42 17.913 10.320 -2.377 1.00 0.00 O ATOM 0 H GLY A 42 15.462 9.082 -0.514 1.00 0.00 H new ATOM 0 HA2 GLY A 42 15.988 12.007 -0.556 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.157 10.817 -0.017 1.00 0.00 H new ATOM 596 N PRO A 43 15.982 11.232 -3.095 1.00 0.00 N ATOM 597 CA PRO A 43 16.312 11.135 -4.520 1.00 0.00 C ATOM 598 C PRO A 43 17.423 12.098 -4.924 1.00 0.00 C ATOM 599 O PRO A 43 17.415 13.267 -4.537 1.00 0.00 O ATOM 600 CB PRO A 43 15.001 11.510 -5.214 1.00 0.00 C ATOM 601 CG PRO A 43 14.279 12.360 -4.227 1.00 0.00 C ATOM 602 CD PRO A 43 14.655 11.831 -2.871 1.00 0.00 C ATOM 0 HA PRO A 43 16.683 10.145 -4.786 1.00 0.00 H new ATOM 0 HB2 PRO A 43 15.185 12.051 -6.142 1.00 0.00 H new ATOM 0 HB3 PRO A 43 14.422 10.623 -5.471 1.00 0.00 H new ATOM 0 HG2 PRO A 43 14.565 13.407 -4.331 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.201 12.307 -4.381 1.00 0.00 H new ATOM 0 HD2 PRO A 43 14.693 12.626 -2.126 1.00 0.00 H new ATOM 0 HD3 PRO A 43 13.936 11.094 -2.514 1.00 0.00 H new ATOM 610 N SER A 44 18.378 11.600 -5.703 1.00 0.00 N ATOM 611 CA SER A 44 19.498 12.417 -6.157 1.00 0.00 C ATOM 612 C SER A 44 19.970 11.971 -7.538 1.00 0.00 C ATOM 613 O SER A 44 19.760 10.826 -7.939 1.00 0.00 O ATOM 614 CB SER A 44 20.654 12.334 -5.159 1.00 0.00 C ATOM 615 OG SER A 44 21.508 13.459 -5.273 1.00 0.00 O ATOM 0 H SER A 44 18.399 10.635 -6.033 1.00 0.00 H new ATOM 0 HA SER A 44 19.159 13.451 -6.224 1.00 0.00 H new ATOM 0 HB2 SER A 44 20.259 12.274 -4.145 1.00 0.00 H new ATOM 0 HB3 SER A 44 21.224 11.422 -5.333 1.00 0.00 H new ATOM 0 HG SER A 44 22.238 13.383 -4.623 1.00 0.00 H new ATOM 621 N SER A 45 20.609 12.886 -8.261 1.00 0.00 N ATOM 622 CA SER A 45 21.108 12.590 -9.599 1.00 0.00 C ATOM 623 C SER A 45 21.972 11.333 -9.590 1.00 0.00 C ATOM 624 O SER A 45 22.572 10.984 -8.574 1.00 0.00 O ATOM 625 CB SER A 45 21.914 13.773 -10.138 1.00 0.00 C ATOM 626 OG SER A 45 23.213 13.806 -9.572 1.00 0.00 O ATOM 0 H SER A 45 20.793 13.837 -7.943 1.00 0.00 H new ATOM 0 HA SER A 45 20.251 12.416 -10.250 1.00 0.00 H new ATOM 0 HB2 SER A 45 21.989 13.702 -11.223 1.00 0.00 H new ATOM 0 HB3 SER A 45 21.393 14.704 -9.915 1.00 0.00 H new ATOM 0 HG SER A 45 23.708 14.570 -9.934 1.00 0.00 H new ATOM 632 N GLY A 46 22.031 10.655 -10.733 1.00 0.00 N ATOM 633 CA GLY A 46 22.824 9.443 -10.837 1.00 0.00 C ATOM 634 C GLY A 46 22.145 8.377 -11.673 1.00 0.00 C ATOM 635 O GLY A 46 22.824 7.471 -12.154 1.00 0.00 O ATOM 0 H GLY A 46 21.544 10.923 -11.588 1.00 0.00 H new ATOM 0 HA2 GLY A 46 23.793 9.683 -11.276 1.00 0.00 H new ATOM 0 HA3 GLY A 46 23.015 9.050 -9.838 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 1.848 2.576 1.916 1.00 0.00 ZN