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= -0.102 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.136 USER MOD Single : A 10 THR OG1 : rot -59:sc= 0.0837 USER MOD Single : A 11 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000335) USER MOD Single : A 12 SER OG : rot 151:sc= 1.25 USER MOD Single : A 13 HIS : no HD1:sc= -4.61! C(o=-4.6!,f=-5.4!) USER MOD Single : A 14 GLN : amide:sc= -1.52 K(o=-1.5,f=-2.1!) USER MOD Single : A 16 HIS :FLIP no HD1:sc= -0.0231 F(o=-1.1,f=-0.023) USER MOD Single : A 23 THR OG1 : rot 180:sc= -2.5! 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= -4.96! C(o=-5!,f=-4.9!) USER MOD Single : A 29 ASN : amide:sc= -0.345 K(o=-0.35,f=-2.3!) USER MOD Single : A 30 GLN : amide:sc= -0.141 K(o=-0.14,f=-1.9!) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 36 THR OG1 : rot -20:sc= 0.733 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= -0.185 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= -0.0619 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.753 -9.775 -2.976 1.00 0.00 N ATOM 2 CA GLY A 1 12.848 -10.857 -2.635 1.00 0.00 C ATOM 3 C GLY A 1 11.686 -10.967 -3.601 1.00 0.00 C ATOM 4 O GLY A 1 10.918 -10.020 -3.769 1.00 0.00 O ATOM 0 H1 GLY A 1 14.530 -9.742 -2.286 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.142 -9.934 -3.927 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.237 -8.872 -2.960 1.00 0.00 H new ATOM 0 HA2 GLY A 1 13.399 -11.798 -2.625 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.465 -10.702 -1.627 1.00 0.00 H new ATOM 8 N SER A 2 11.556 -12.126 -4.239 1.00 0.00 N ATOM 9 CA SER A 2 10.482 -12.354 -5.198 1.00 0.00 C ATOM 10 C SER A 2 9.117 -12.174 -4.539 1.00 0.00 C ATOM 11 O SER A 2 8.223 -11.541 -5.100 1.00 0.00 O ATOM 12 CB SER A 2 10.591 -13.759 -5.794 1.00 0.00 C ATOM 13 OG SER A 2 10.288 -14.749 -4.826 1.00 0.00 O ATOM 0 H SER A 2 12.181 -12.921 -4.109 1.00 0.00 H new ATOM 0 HA SER A 2 10.580 -11.619 -5.997 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.910 -13.852 -6.640 1.00 0.00 H new ATOM 0 HB3 SER A 2 11.599 -13.917 -6.178 1.00 0.00 H new ATOM 0 HG SER A 2 10.363 -15.638 -5.232 1.00 0.00 H new ATOM 19 N SER A 3 8.966 -12.737 -3.344 1.00 0.00 N ATOM 20 CA SER A 3 7.711 -12.642 -2.608 1.00 0.00 C ATOM 21 C SER A 3 7.360 -11.187 -2.317 1.00 0.00 C ATOM 22 O SER A 3 8.198 -10.296 -2.446 1.00 0.00 O ATOM 23 CB SER A 3 7.802 -13.429 -1.299 1.00 0.00 C ATOM 24 OG SER A 3 8.247 -14.754 -1.530 1.00 0.00 O ATOM 0 H SER A 3 9.697 -13.263 -2.865 1.00 0.00 H new ATOM 0 HA SER A 3 6.922 -13.070 -3.227 1.00 0.00 H new ATOM 0 HB2 SER A 3 8.486 -12.926 -0.616 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.826 -13.449 -0.815 1.00 0.00 H new ATOM 0 HG SER A 3 8.298 -15.235 -0.678 1.00 0.00 H new ATOM 30 N GLY A 4 6.112 -10.953 -1.922 1.00 0.00 N ATOM 31 CA GLY A 4 5.670 -9.604 -1.618 1.00 0.00 C ATOM 32 C GLY A 4 4.352 -9.580 -0.870 1.00 0.00 C ATOM 33 O GLY A 4 4.256 -10.085 0.249 1.00 0.00 O ATOM 0 H GLY A 4 5.399 -11.673 -1.807 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.432 -9.101 -1.022 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.568 -9.041 -2.546 1.00 0.00 H new ATOM 37 N SER A 5 3.333 -8.991 -1.487 1.00 0.00 N ATOM 38 CA SER A 5 2.015 -8.898 -0.870 1.00 0.00 C ATOM 39 C SER A 5 1.138 -10.076 -1.282 1.00 0.00 C ATOM 40 O SER A 5 1.536 -10.903 -2.103 1.00 0.00 O ATOM 41 CB SER A 5 1.338 -7.583 -1.259 1.00 0.00 C ATOM 42 OG SER A 5 0.955 -7.591 -2.623 1.00 0.00 O ATOM 0 H SER A 5 3.395 -8.571 -2.414 1.00 0.00 H new ATOM 0 HA SER A 5 2.145 -8.925 0.212 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.461 -7.423 -0.633 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.018 -6.751 -1.074 1.00 0.00 H new ATOM 0 HG SER A 5 0.523 -6.740 -2.846 1.00 0.00 H new ATOM 48 N SER A 6 -0.057 -10.146 -0.705 1.00 0.00 N ATOM 49 CA SER A 6 -0.990 -11.225 -1.008 1.00 0.00 C ATOM 50 C SER A 6 -1.761 -10.931 -2.292 1.00 0.00 C ATOM 51 O SER A 6 -2.846 -10.352 -2.259 1.00 0.00 O ATOM 52 CB SER A 6 -1.967 -11.424 0.152 1.00 0.00 C ATOM 53 OG SER A 6 -2.485 -12.743 0.162 1.00 0.00 O ATOM 0 H SER A 6 -0.402 -9.468 -0.025 1.00 0.00 H new ATOM 0 HA SER A 6 -0.415 -12.140 -1.150 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.461 -11.221 1.096 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.786 -10.709 0.069 1.00 0.00 H new ATOM 0 HG SER A 6 -3.105 -12.845 0.914 1.00 0.00 H new ATOM 59 N GLY A 7 -1.191 -11.336 -3.423 1.00 0.00 N ATOM 60 CA GLY A 7 -1.837 -11.108 -4.702 1.00 0.00 C ATOM 61 C GLY A 7 -1.992 -9.634 -5.019 1.00 0.00 C ATOM 62 O GLY A 7 -1.191 -8.810 -4.577 1.00 0.00 O ATOM 0 H GLY A 7 -0.294 -11.818 -3.476 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.255 -11.587 -5.490 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.819 -11.581 -4.699 1.00 0.00 H new ATOM 66 N SER A 8 -3.022 -9.300 -5.790 1.00 0.00 N ATOM 67 CA SER A 8 -3.275 -7.916 -6.170 1.00 0.00 C ATOM 68 C SER A 8 -4.584 -7.416 -5.565 1.00 0.00 C ATOM 69 O SER A 8 -5.387 -8.202 -5.062 1.00 0.00 O ATOM 70 CB SER A 8 -3.322 -7.784 -7.694 1.00 0.00 C ATOM 71 OG SER A 8 -3.163 -6.434 -8.094 1.00 0.00 O ATOM 0 H SER A 8 -3.695 -9.970 -6.164 1.00 0.00 H new ATOM 0 HA SER A 8 -2.459 -7.305 -5.784 1.00 0.00 H new ATOM 0 HB2 SER A 8 -2.536 -8.394 -8.139 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.272 -8.167 -8.066 1.00 0.00 H new ATOM 0 HG SER A 8 -3.195 -6.377 -9.072 1.00 0.00 H new ATOM 77 N SER A 9 -4.791 -6.105 -5.619 1.00 0.00 N ATOM 78 CA SER A 9 -6.000 -5.498 -5.073 1.00 0.00 C ATOM 79 C SER A 9 -6.412 -6.184 -3.774 1.00 0.00 C ATOM 80 O SER A 9 -7.595 -6.435 -3.538 1.00 0.00 O ATOM 81 CB SER A 9 -7.140 -5.579 -6.090 1.00 0.00 C ATOM 82 OG SER A 9 -7.392 -6.922 -6.468 1.00 0.00 O ATOM 0 H SER A 9 -4.137 -5.442 -6.035 1.00 0.00 H new ATOM 0 HA SER A 9 -5.787 -4.451 -4.859 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.043 -5.142 -5.664 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.887 -4.991 -6.972 1.00 0.00 H new ATOM 0 HG SER A 9 -8.126 -6.947 -7.117 1.00 0.00 H new ATOM 88 N THR A 10 -5.428 -6.485 -2.933 1.00 0.00 N ATOM 89 CA THR A 10 -5.686 -7.142 -1.658 1.00 0.00 C ATOM 90 C THR A 10 -6.973 -6.626 -1.024 1.00 0.00 C ATOM 91 O THR A 10 -7.847 -7.406 -0.644 1.00 0.00 O ATOM 92 CB THR A 10 -4.522 -6.932 -0.671 1.00 0.00 C ATOM 93 OG1 THR A 10 -3.290 -7.347 -1.272 1.00 0.00 O ATOM 94 CG2 THR A 10 -4.754 -7.713 0.613 1.00 0.00 C ATOM 0 H THR A 10 -4.444 -6.284 -3.112 1.00 0.00 H new ATOM 0 HA THR A 10 -5.788 -8.207 -1.867 1.00 0.00 H new ATOM 0 HB THR A 10 -4.468 -5.871 -0.427 1.00 0.00 H new ATOM 0 HG1 THR A 10 -3.349 -8.293 -1.520 1.00 0.00 H new ATOM 0 HG21 THR A 10 -3.919 -7.549 1.294 1.00 0.00 H new ATOM 0 HG22 THR A 10 -5.678 -7.375 1.083 1.00 0.00 H new ATOM 0 HG23 THR A 10 -4.832 -8.776 0.383 1.00 0.00 H new ATOM 102 N LYS A 11 -7.086 -5.307 -0.914 1.00 0.00 N ATOM 103 CA LYS A 11 -8.267 -4.685 -0.328 1.00 0.00 C ATOM 104 C LYS A 11 -8.823 -3.600 -1.246 1.00 0.00 C ATOM 105 O LYS A 11 -8.154 -3.164 -2.183 1.00 0.00 O ATOM 106 CB LYS A 11 -7.930 -4.088 1.039 1.00 0.00 C ATOM 107 CG LYS A 11 -9.120 -4.007 1.979 1.00 0.00 C ATOM 108 CD LYS A 11 -8.693 -3.648 3.392 1.00 0.00 C ATOM 109 CE LYS A 11 -8.225 -4.873 4.161 1.00 0.00 C ATOM 110 NZ LYS A 11 -7.814 -4.532 5.552 1.00 0.00 N ATOM 0 H LYS A 11 -6.373 -4.647 -1.224 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.028 -5.455 -0.203 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.150 -4.689 1.506 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.521 -3.088 0.898 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.825 -3.262 1.611 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.643 -4.963 1.988 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.890 -2.912 3.355 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.527 -3.183 3.918 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.026 -5.612 4.190 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.387 -5.332 3.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.486 -5.391 6.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.044 -3.834 5.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.625 -4.133 6.066 1.00 0.00 H new ATOM 124 N SER A 12 -10.049 -3.168 -0.969 1.00 0.00 N ATOM 125 CA SER A 12 -10.695 -2.136 -1.771 1.00 0.00 C ATOM 126 C SER A 12 -9.675 -1.115 -2.266 1.00 0.00 C ATOM 127 O SER A 12 -9.637 -0.782 -3.451 1.00 0.00 O ATOM 128 CB SER A 12 -11.782 -1.433 -0.956 1.00 0.00 C ATOM 129 OG SER A 12 -11.462 -1.428 0.425 1.00 0.00 O ATOM 0 H SER A 12 -10.615 -3.517 -0.195 1.00 0.00 H new ATOM 0 HA SER A 12 -11.152 -2.616 -2.636 1.00 0.00 H new ATOM 0 HB2 SER A 12 -11.900 -0.408 -1.309 1.00 0.00 H new ATOM 0 HB3 SER A 12 -12.737 -1.935 -1.109 1.00 0.00 H new ATOM 0 HG SER A 12 -11.859 -0.639 0.850 1.00 0.00 H new ATOM 135 N HIS A 13 -8.849 -0.620 -1.349 1.00 0.00 N ATOM 136 CA HIS A 13 -7.827 0.363 -1.691 1.00 0.00 C ATOM 137 C HIS A 13 -6.467 -0.052 -1.137 1.00 0.00 C ATOM 138 O HIS A 13 -6.273 -0.109 0.077 1.00 0.00 O ATOM 139 CB HIS A 13 -8.213 1.740 -1.149 1.00 0.00 C ATOM 140 CG HIS A 13 -9.655 2.084 -1.361 1.00 0.00 C ATOM 141 ND1 HIS A 13 -10.168 2.459 -2.585 1.00 0.00 N ATOM 142 CD2 HIS A 13 -10.696 2.108 -0.495 1.00 0.00 C ATOM 143 CE1 HIS A 13 -11.461 2.699 -2.463 1.00 0.00 C ATOM 144 NE2 HIS A 13 -11.806 2.493 -1.205 1.00 0.00 N ATOM 0 H HIS A 13 -8.868 -0.884 -0.364 1.00 0.00 H new ATOM 0 HA HIS A 13 -7.756 0.415 -2.777 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -7.992 1.776 -0.082 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -7.593 2.497 -1.629 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -10.660 1.869 0.558 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -12.123 3.011 -3.257 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -12.745 2.602 -0.823 1.00 0.00 H new ATOM 152 N GLN A 14 -5.531 -0.342 -2.036 1.00 0.00 N ATOM 153 CA GLN A 14 -4.191 -0.753 -1.636 1.00 0.00 C ATOM 154 C GLN A 14 -3.168 0.328 -1.970 1.00 0.00 C ATOM 155 O GLN A 14 -3.303 1.039 -2.966 1.00 0.00 O ATOM 156 CB GLN A 14 -3.810 -2.063 -2.326 1.00 0.00 C ATOM 157 CG GLN A 14 -2.422 -2.564 -1.958 1.00 0.00 C ATOM 158 CD GLN A 14 -1.771 -3.353 -3.076 1.00 0.00 C ATOM 159 OE1 GLN A 14 -2.350 -3.527 -4.149 1.00 0.00 O ATOM 160 NE2 GLN A 14 -0.558 -3.837 -2.831 1.00 0.00 N ATOM 0 H GLN A 14 -5.676 -0.300 -3.045 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.192 -0.906 -0.557 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.543 -2.827 -2.067 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.862 -1.924 -3.406 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.789 -1.714 -1.702 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.490 -3.190 -1.068 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.115 -3.669 -1.928 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.070 -4.376 -3.546 1.00 0.00 H new ATOM 169 N CYS A 15 -2.144 0.446 -1.131 1.00 0.00 N ATOM 170 CA CYS A 15 -1.098 1.441 -1.336 1.00 0.00 C ATOM 171 C CYS A 15 -0.180 1.035 -2.486 1.00 0.00 C ATOM 172 O CYS A 15 -0.152 -0.127 -2.892 1.00 0.00 O ATOM 173 CB CYS A 15 -0.280 1.622 -0.056 1.00 0.00 C ATOM 174 SG CYS A 15 0.866 3.038 -0.100 1.00 0.00 S ATOM 0 H CYS A 15 -2.016 -0.135 -0.303 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.575 2.387 -1.591 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.963 1.747 0.784 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.291 0.712 0.130 1.00 0.00 H new ATOM 179 N HIS A 16 0.570 2.002 -3.006 1.00 0.00 N ATOM 180 CA HIS A 16 1.490 1.746 -4.109 1.00 0.00 C ATOM 181 C HIS A 16 2.939 1.883 -3.651 1.00 0.00 C ATOM 182 O HIS A 16 3.851 1.349 -4.280 1.00 0.00 O ATOM 183 CB HIS A 16 1.215 2.709 -5.264 1.00 0.00 C ATOM 184 CG HIS A 16 -0.110 2.487 -5.927 1.00 0.00 C ATOM 185 ND1 HIS A 16 -1.258 1.950 -5.452 1.00 0.00 N flip ATOM 186 CD2 HIS A 16 -0.363 2.832 -7.237 1.00 0.00 C flip ATOM 187 CE1 HIS A 16 -2.175 1.981 -6.474 1.00 0.00 C flip ATOM 188 NE2 HIS A 16 -1.610 2.519 -7.540 1.00 0.00 N flip ATOM 0 H HIS A 16 0.559 2.969 -2.682 1.00 0.00 H new ATOM 0 HA HIS A 16 1.331 0.724 -4.452 1.00 0.00 H new ATOM 0 HB2 HIS A 16 1.258 3.732 -4.891 1.00 0.00 H new ATOM 0 HB3 HIS A 16 2.006 2.607 -6.007 1.00 0.00 H new ATOM 0 HD2 HIS A 16 0.348 3.287 -7.911 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -3.192 1.624 -6.416 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -2.060 2.667 -8.443 1.00 0.00 H new ATOM 196 N GLU A 17 3.141 2.603 -2.551 1.00 0.00 N ATOM 197 CA GLU A 17 4.479 2.811 -2.011 1.00 0.00 C ATOM 198 C GLU A 17 4.979 1.558 -1.298 1.00 0.00 C ATOM 199 O GLU A 17 6.126 1.146 -1.473 1.00 0.00 O ATOM 200 CB GLU A 17 4.484 3.997 -1.044 1.00 0.00 C ATOM 201 CG GLU A 17 3.724 5.207 -1.561 1.00 0.00 C ATOM 202 CD GLU A 17 4.359 5.809 -2.800 1.00 0.00 C ATOM 203 OE1 GLU A 17 4.105 5.292 -3.908 1.00 0.00 O ATOM 204 OE2 GLU A 17 5.110 6.797 -2.661 1.00 0.00 O ATOM 0 H GLU A 17 2.396 3.051 -2.018 1.00 0.00 H new ATOM 0 HA GLU A 17 5.149 3.027 -2.843 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.049 3.683 -0.095 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.515 4.286 -0.842 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.698 4.917 -1.787 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.676 5.963 -0.778 1.00 0.00 H new ATOM 211 N CYS A 18 4.110 0.956 -0.493 1.00 0.00 N ATOM 212 CA CYS A 18 4.461 -0.250 0.248 1.00 0.00 C ATOM 213 C CYS A 18 3.625 -1.438 -0.220 1.00 0.00 C ATOM 214 O CYS A 18 4.122 -2.560 -0.317 1.00 0.00 O ATOM 215 CB CYS A 18 4.258 -0.029 1.748 1.00 0.00 C ATOM 216 SG CYS A 18 2.539 0.347 2.218 1.00 0.00 S ATOM 0 H CYS A 18 3.157 1.284 -0.337 1.00 0.00 H new ATOM 0 HA CYS A 18 5.512 -0.470 0.059 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.583 -0.921 2.283 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.900 0.789 2.074 1.00 0.00 H new ATOM 221 N GLY A 19 2.353 -1.183 -0.509 1.00 0.00 N ATOM 222 CA GLY A 19 1.469 -2.241 -0.963 1.00 0.00 C ATOM 223 C GLY A 19 0.506 -2.694 0.116 1.00 0.00 C ATOM 224 O GLY A 19 0.032 -3.831 0.097 1.00 0.00 O ATOM 0 H GLY A 19 1.919 -0.263 -0.437 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.904 -1.892 -1.827 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.065 -3.091 -1.294 1.00 0.00 H new ATOM 228 N ARG A 20 0.216 -1.805 1.060 1.00 0.00 N ATOM 229 CA ARG A 20 -0.695 -2.121 2.154 1.00 0.00 C ATOM 230 C ARG A 20 -2.146 -2.064 1.686 1.00 0.00 C ATOM 231 O ARG A 20 -2.430 -1.667 0.557 1.00 0.00 O ATOM 232 CB ARG A 20 -0.484 -1.151 3.318 1.00 0.00 C ATOM 233 CG ARG A 20 0.547 -1.628 4.328 1.00 0.00 C ATOM 234 CD ARG A 20 0.327 -0.990 5.691 1.00 0.00 C ATOM 235 NE ARG A 20 1.069 -1.679 6.744 1.00 0.00 N ATOM 236 CZ ARG A 20 0.915 -1.423 8.038 1.00 0.00 C ATOM 237 NH1 ARG A 20 0.052 -0.500 8.437 1.00 0.00 N ATOM 238 NH2 ARG A 20 1.627 -2.093 8.936 1.00 0.00 N ATOM 0 H ARG A 20 0.599 -0.860 1.090 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.480 -3.135 2.492 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.173 -0.184 2.923 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.435 -0.996 3.828 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.494 -2.713 4.420 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.548 -1.387 3.969 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.634 0.055 5.656 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.737 -1.002 5.930 1.00 0.00 H new ATOM 0 HE ARG A 20 1.742 -2.395 6.471 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.497 0.016 7.749 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.064 -0.306 9.432 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.292 -2.804 8.632 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.509 -1.897 9.930 1.00 0.00 H new ATOM 252 N GLY A 21 -3.062 -2.464 2.564 1.00 0.00 N ATOM 253 CA GLY A 21 -4.472 -2.451 2.222 1.00 0.00 C ATOM 254 C GLY A 21 -5.318 -1.771 3.280 1.00 0.00 C ATOM 255 O GLY A 21 -5.022 -1.856 4.472 1.00 0.00 O ATOM 0 H GLY A 21 -2.852 -2.796 3.505 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.607 -1.940 1.269 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.819 -3.475 2.086 1.00 0.00 H new ATOM 259 N PHE A 22 -6.375 -1.093 2.845 1.00 0.00 N ATOM 260 CA PHE A 22 -7.266 -0.393 3.763 1.00 0.00 C ATOM 261 C PHE A 22 -8.710 -0.460 3.276 1.00 0.00 C ATOM 262 O PHE A 22 -9.018 -0.070 2.149 1.00 0.00 O ATOM 263 CB PHE A 22 -6.834 1.067 3.913 1.00 0.00 C ATOM 264 CG PHE A 22 -5.418 1.227 4.388 1.00 0.00 C ATOM 265 CD1 PHE A 22 -4.365 1.210 3.489 1.00 0.00 C ATOM 266 CD2 PHE A 22 -5.141 1.395 5.736 1.00 0.00 C ATOM 267 CE1 PHE A 22 -3.061 1.357 3.924 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.839 1.543 6.177 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.798 1.525 5.270 1.00 0.00 C ATOM 0 H PHE A 22 -6.636 -1.013 1.862 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.205 -0.884 4.734 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.946 1.571 2.953 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.503 1.565 4.615 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.565 1.080 2.436 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.951 1.410 6.450 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.249 1.341 3.212 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.636 1.673 7.230 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.780 1.642 5.612 1.00 0.00 H new ATOM 279 N THR A 23 -9.595 -0.959 4.134 1.00 0.00 N ATOM 280 CA THR A 23 -11.007 -1.079 3.793 1.00 0.00 C ATOM 281 C THR A 23 -11.578 0.258 3.336 1.00 0.00 C ATOM 282 O THR A 23 -12.163 0.359 2.257 1.00 0.00 O ATOM 283 CB THR A 23 -11.831 -1.596 4.987 1.00 0.00 C ATOM 284 OG1 THR A 23 -11.527 -0.833 6.160 1.00 0.00 O ATOM 285 CG2 THR A 23 -11.546 -3.068 5.245 1.00 0.00 C ATOM 0 H THR A 23 -9.358 -1.287 5.070 1.00 0.00 H new ATOM 0 HA THR A 23 -11.075 -1.798 2.976 1.00 0.00 H new ATOM 0 HB THR A 23 -12.888 -1.484 4.746 1.00 0.00 H new ATOM 0 HG1 THR A 23 -12.056 -1.167 6.914 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.139 -3.410 6.093 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.807 -3.650 4.361 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.487 -3.200 5.467 1.00 0.00 H new ATOM 293 N LEU A 24 -11.405 1.283 4.163 1.00 0.00 N ATOM 294 CA LEU A 24 -11.904 2.616 3.843 1.00 0.00 C ATOM 295 C LEU A 24 -10.889 3.391 3.009 1.00 0.00 C ATOM 296 O LEU A 24 -9.684 3.325 3.257 1.00 0.00 O ATOM 297 CB LEU A 24 -12.220 3.386 5.127 1.00 0.00 C ATOM 298 CG LEU A 24 -13.394 2.860 5.952 1.00 0.00 C ATOM 299 CD1 LEU A 24 -12.970 1.655 6.778 1.00 0.00 C ATOM 300 CD2 LEU A 24 -13.948 3.956 6.851 1.00 0.00 C ATOM 0 H LEU A 24 -10.923 1.217 5.060 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.818 2.505 3.259 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.330 3.385 5.756 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -12.423 4.424 4.864 1.00 0.00 H new ATOM 0 HG LEU A 24 -14.182 2.546 5.267 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -13.819 1.295 7.359 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.622 0.863 6.115 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -12.164 1.942 7.454 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -14.783 3.563 7.431 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -13.166 4.301 7.528 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -14.292 4.790 6.239 1.00 0.00 H new ATOM 312 N LYS A 25 -11.383 4.129 2.020 1.00 0.00 N ATOM 313 CA LYS A 25 -10.521 4.920 1.151 1.00 0.00 C ATOM 314 C LYS A 25 -9.806 6.012 1.941 1.00 0.00 C ATOM 315 O LYS A 25 -8.662 6.358 1.646 1.00 0.00 O ATOM 316 CB LYS A 25 -11.339 5.547 0.020 1.00 0.00 C ATOM 317 CG LYS A 25 -10.506 6.363 -0.954 1.00 0.00 C ATOM 318 CD LYS A 25 -9.738 5.470 -1.914 1.00 0.00 C ATOM 319 CE LYS A 25 -8.940 6.288 -2.918 1.00 0.00 C ATOM 320 NZ LYS A 25 -9.792 6.778 -4.036 1.00 0.00 N ATOM 0 H LYS A 25 -12.377 4.195 1.801 1.00 0.00 H new ATOM 0 HA LYS A 25 -9.771 4.255 0.723 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -11.852 4.756 -0.528 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -12.109 6.187 0.451 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.156 7.032 -1.518 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.807 6.990 -0.400 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.064 4.824 -1.352 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.434 4.820 -2.444 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.481 7.137 -2.412 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.129 5.680 -3.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.211 7.331 -4.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.210 5.967 -4.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.551 7.379 -3.656 1.00 0.00 H new ATOM 334 N SER A 26 -10.488 6.551 2.947 1.00 0.00 N ATOM 335 CA SER A 26 -9.919 7.605 3.778 1.00 0.00 C ATOM 336 C SER A 26 -8.702 7.096 4.545 1.00 0.00 C ATOM 337 O SER A 26 -7.711 7.809 4.704 1.00 0.00 O ATOM 338 CB SER A 26 -10.969 8.134 4.758 1.00 0.00 C ATOM 339 OG SER A 26 -11.398 7.115 5.644 1.00 0.00 O ATOM 0 H SER A 26 -11.435 6.275 3.206 1.00 0.00 H new ATOM 0 HA SER A 26 -9.601 8.417 3.124 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.553 8.965 5.328 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.824 8.523 4.205 1.00 0.00 H new ATOM 0 HG SER A 26 -12.067 7.478 6.261 1.00 0.00 H new ATOM 345 N HIS A 27 -8.785 5.856 5.018 1.00 0.00 N ATOM 346 CA HIS A 27 -7.691 5.249 5.768 1.00 0.00 C ATOM 347 C HIS A 27 -6.391 5.305 4.972 1.00 0.00 C ATOM 348 O HIS A 27 -5.423 5.944 5.388 1.00 0.00 O ATOM 349 CB HIS A 27 -8.027 3.799 6.117 1.00 0.00 C ATOM 350 CG HIS A 27 -8.920 3.663 7.312 1.00 0.00 C ATOM 351 ND1 HIS A 27 -9.830 2.637 7.459 1.00 0.00 N ATOM 352 CD2 HIS A 27 -9.037 4.429 8.422 1.00 0.00 C ATOM 353 CE1 HIS A 27 -10.469 2.779 8.606 1.00 0.00 C ATOM 354 NE2 HIS A 27 -10.006 3.859 9.210 1.00 0.00 N ATOM 0 H HIS A 27 -9.598 5.252 4.895 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.557 5.815 6.690 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.508 3.329 5.259 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.101 3.254 6.301 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.473 5.322 8.646 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.239 2.124 8.986 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.318 4.212 10.115 1.00 0.00 H new ATOM 362 N LEU A 28 -6.374 4.632 3.827 1.00 0.00 N ATOM 363 CA LEU A 28 -5.192 4.604 2.973 1.00 0.00 C ATOM 364 C LEU A 28 -4.640 6.010 2.761 1.00 0.00 C ATOM 365 O LEU A 28 -3.494 6.296 3.104 1.00 0.00 O ATOM 366 CB LEU A 28 -5.528 3.966 1.624 1.00 0.00 C ATOM 367 CG LEU A 28 -4.484 4.139 0.521 1.00 0.00 C ATOM 368 CD1 LEU A 28 -3.231 3.338 0.841 1.00 0.00 C ATOM 369 CD2 LEU A 28 -5.056 3.722 -0.826 1.00 0.00 C ATOM 0 H LEU A 28 -7.166 4.098 3.468 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.429 4.006 3.470 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.690 2.899 1.779 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.471 4.383 1.272 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.213 5.193 0.467 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.499 3.474 0.045 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.809 3.684 1.784 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.486 2.281 0.924 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.299 3.852 -1.599 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.357 2.675 -0.785 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.923 4.340 -1.060 1.00 0.00 H new ATOM 381 N ASN A 29 -5.465 6.884 2.193 1.00 0.00 N ATOM 382 CA ASN A 29 -5.060 8.261 1.937 1.00 0.00 C ATOM 383 C ASN A 29 -4.148 8.776 3.046 1.00 0.00 C ATOM 384 O ASN A 29 -3.028 9.215 2.788 1.00 0.00 O ATOM 385 CB ASN A 29 -6.291 9.162 1.814 1.00 0.00 C ATOM 386 CG ASN A 29 -5.943 10.550 1.311 1.00 0.00 C ATOM 387 OD1 ASN A 29 -4.773 10.928 1.258 1.00 0.00 O ATOM 388 ND2 ASN A 29 -6.962 11.317 0.940 1.00 0.00 N ATOM 0 H ASN A 29 -6.417 6.663 1.902 1.00 0.00 H new ATOM 0 HA ASN A 29 -4.507 8.282 0.998 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.009 8.702 1.135 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -6.778 9.242 2.786 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.790 12.261 0.594 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.916 10.962 1.001 1.00 0.00 H new ATOM 395 N GLN A 30 -4.637 8.718 4.281 1.00 0.00 N ATOM 396 CA GLN A 30 -3.866 9.178 5.430 1.00 0.00 C ATOM 397 C GLN A 30 -2.590 8.359 5.593 1.00 0.00 C ATOM 398 O GLN A 30 -1.540 8.891 5.954 1.00 0.00 O ATOM 399 CB GLN A 30 -4.708 9.092 6.704 1.00 0.00 C ATOM 400 CG GLN A 30 -3.973 9.556 7.951 1.00 0.00 C ATOM 401 CD GLN A 30 -4.916 9.962 9.067 1.00 0.00 C ATOM 402 OE1 GLN A 30 -6.129 10.043 8.871 1.00 0.00 O ATOM 403 NE2 GLN A 30 -4.363 10.219 10.246 1.00 0.00 N ATOM 0 H GLN A 30 -5.563 8.357 4.511 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.589 10.218 5.256 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.607 9.695 6.577 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.033 8.061 6.846 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.322 8.756 8.303 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.332 10.400 7.697 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.353 10.139 10.364 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.948 10.496 11.034 1.00 0.00 H new ATOM 412 N HIS A 31 -2.688 7.060 5.324 1.00 0.00 N ATOM 413 CA HIS A 31 -1.541 6.167 5.441 1.00 0.00 C ATOM 414 C HIS A 31 -0.435 6.572 4.472 1.00 0.00 C ATOM 415 O HIS A 31 0.736 6.637 4.845 1.00 0.00 O ATOM 416 CB HIS A 31 -1.965 4.722 5.174 1.00 0.00 C ATOM 417 CG HIS A 31 -0.858 3.861 4.647 1.00 0.00 C ATOM 418 ND1 HIS A 31 -0.022 3.128 5.462 1.00 0.00 N ATOM 419 CD2 HIS A 31 -0.454 3.617 3.379 1.00 0.00 C ATOM 420 CE1 HIS A 31 0.851 2.472 4.718 1.00 0.00 C ATOM 421 NE2 HIS A 31 0.609 2.752 3.449 1.00 0.00 N ATOM 0 H HIS A 31 -3.549 6.603 5.024 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.154 6.243 6.457 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.344 4.287 6.098 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.788 4.720 4.459 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.070 3.097 6.480 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.888 4.027 2.479 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.629 1.819 5.084 1.00 0.00 H new ATOM 429 N GLN A 32 -0.816 6.844 3.228 1.00 0.00 N ATOM 430 CA GLN A 32 0.145 7.242 2.206 1.00 0.00 C ATOM 431 C GLN A 32 1.053 8.356 2.716 1.00 0.00 C ATOM 432 O GLN A 32 2.128 8.594 2.166 1.00 0.00 O ATOM 433 CB GLN A 32 -0.584 7.702 0.942 1.00 0.00 C ATOM 434 CG GLN A 32 -1.152 6.559 0.117 1.00 0.00 C ATOM 435 CD GLN A 32 -1.707 7.020 -1.216 1.00 0.00 C ATOM 436 OE1 GLN A 32 -1.599 8.193 -1.574 1.00 0.00 O ATOM 437 NE2 GLN A 32 -2.304 6.097 -1.961 1.00 0.00 N ATOM 0 H GLN A 32 -1.782 6.796 2.904 1.00 0.00 H new ATOM 0 HA GLN A 32 0.762 6.376 1.967 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.395 8.373 1.224 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.105 8.277 0.324 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.372 5.818 -0.056 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.941 6.065 0.683 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.371 5.136 -1.626 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.695 6.349 -2.869 1.00 0.00 H new ATOM 446 N ARG A 33 0.614 9.034 3.772 1.00 0.00 N ATOM 447 CA ARG A 33 1.388 10.123 4.355 1.00 0.00 C ATOM 448 C ARG A 33 2.763 9.635 4.802 1.00 0.00 C ATOM 449 O ARG A 33 3.742 10.380 4.755 1.00 0.00 O ATOM 450 CB ARG A 33 0.639 10.729 5.544 1.00 0.00 C ATOM 451 CG ARG A 33 -0.689 11.366 5.167 1.00 0.00 C ATOM 452 CD ARG A 33 -1.448 11.840 6.396 1.00 0.00 C ATOM 453 NE ARG A 33 -1.066 13.195 6.786 1.00 0.00 N ATOM 454 CZ ARG A 33 -1.567 14.290 6.225 1.00 0.00 C ATOM 455 NH1 ARG A 33 -2.466 14.191 5.256 1.00 0.00 N ATOM 456 NH2 ARG A 33 -1.170 15.488 6.635 1.00 0.00 N ATOM 0 H ARG A 33 -0.273 8.848 4.241 1.00 0.00 H new ATOM 0 HA ARG A 33 1.524 10.888 3.591 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.461 9.950 6.286 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.272 11.480 6.016 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.513 12.209 4.499 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.296 10.646 4.618 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.519 11.809 6.195 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.259 11.157 7.224 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.377 13.306 7.530 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.775 13.272 4.939 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.849 15.034 4.827 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.480 15.569 7.381 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.555 16.328 6.204 1.00 0.00 H new ATOM 470 N ILE A 34 2.828 8.381 5.236 1.00 0.00 N ATOM 471 CA ILE A 34 4.082 7.794 5.690 1.00 0.00 C ATOM 472 C ILE A 34 5.106 7.743 4.561 1.00 0.00 C ATOM 473 O ILE A 34 6.281 7.452 4.787 1.00 0.00 O ATOM 474 CB ILE A 34 3.871 6.371 6.241 1.00 0.00 C ATOM 475 CG1 ILE A 34 3.608 5.392 5.096 1.00 0.00 C ATOM 476 CG2 ILE A 34 2.721 6.354 7.236 1.00 0.00 C ATOM 477 CD1 ILE A 34 3.460 3.956 5.551 1.00 0.00 C ATOM 0 H ILE A 34 2.026 7.752 5.283 1.00 0.00 H new ATOM 0 HA ILE A 34 4.458 8.432 6.490 1.00 0.00 H new ATOM 0 HB ILE A 34 4.778 6.059 6.759 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.701 5.694 4.572 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.427 5.455 4.379 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.584 5.342 7.617 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.947 7.026 8.064 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.807 6.682 6.741 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.275 3.318 4.687 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.375 3.636 6.050 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.623 3.879 6.245 1.00 0.00 H new ATOM 489 N HIS A 35 4.653 8.031 3.345 1.00 0.00 N ATOM 490 CA HIS A 35 5.530 8.021 2.180 1.00 0.00 C ATOM 491 C HIS A 35 5.715 9.431 1.627 1.00 0.00 C ATOM 492 O HIS A 35 6.752 9.751 1.045 1.00 0.00 O ATOM 493 CB HIS A 35 4.962 7.105 1.095 1.00 0.00 C ATOM 494 CG HIS A 35 4.613 5.736 1.590 1.00 0.00 C ATOM 495 ND1 HIS A 35 5.552 4.847 2.071 1.00 0.00 N ATOM 496 CD2 HIS A 35 3.419 5.104 1.679 1.00 0.00 C ATOM 497 CE1 HIS A 35 4.950 3.728 2.433 1.00 0.00 C ATOM 498 NE2 HIS A 35 3.656 3.858 2.206 1.00 0.00 N ATOM 0 H HIS A 35 3.684 8.274 3.141 1.00 0.00 H new ATOM 0 HA HIS A 35 6.503 7.642 2.492 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.071 7.567 0.671 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.690 7.016 0.288 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.554 5.026 2.137 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.459 5.505 1.389 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.434 2.855 2.845 1.00 0.00 H new ATOM 506 N THR A 36 4.701 10.271 1.811 1.00 0.00 N ATOM 507 CA THR A 36 4.751 11.646 1.328 1.00 0.00 C ATOM 508 C THR A 36 5.960 12.383 1.893 1.00 0.00 C ATOM 509 O THR A 36 6.156 12.437 3.106 1.00 0.00 O ATOM 510 CB THR A 36 3.472 12.419 1.702 1.00 0.00 C ATOM 511 OG1 THR A 36 3.289 12.406 3.122 1.00 0.00 O ATOM 512 CG2 THR A 36 2.254 11.810 1.024 1.00 0.00 C ATOM 0 H THR A 36 3.836 10.023 2.291 1.00 0.00 H new ATOM 0 HA THR A 36 4.833 11.597 0.242 1.00 0.00 H new ATOM 0 HB THR A 36 3.583 13.448 1.360 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.800 11.666 3.511 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.363 12.372 1.303 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.383 11.848 -0.058 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.142 10.773 1.340 1.00 0.00 H new ATOM 520 N GLY A 37 6.769 12.952 1.004 1.00 0.00 N ATOM 521 CA GLY A 37 7.949 13.679 1.433 1.00 0.00 C ATOM 522 C GLY A 37 8.906 13.957 0.291 1.00 0.00 C ATOM 523 O GLY A 37 8.529 13.873 -0.877 1.00 0.00 O ATOM 0 H GLY A 37 6.628 12.922 -0.006 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.646 14.623 1.887 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.465 13.106 2.204 1.00 0.00 H new ATOM 527 N GLU A 38 10.147 14.292 0.629 1.00 0.00 N ATOM 528 CA GLU A 38 11.160 14.586 -0.378 1.00 0.00 C ATOM 529 C GLU A 38 12.556 14.587 0.238 1.00 0.00 C ATOM 530 O GLU A 38 12.848 15.370 1.143 1.00 0.00 O ATOM 531 CB GLU A 38 10.879 15.939 -1.035 1.00 0.00 C ATOM 532 CG GLU A 38 11.923 16.345 -2.062 1.00 0.00 C ATOM 533 CD GLU A 38 11.726 15.655 -3.398 1.00 0.00 C ATOM 534 OE1 GLU A 38 10.824 16.072 -4.155 1.00 0.00 O ATOM 535 OE2 GLU A 38 12.474 14.697 -3.687 1.00 0.00 O ATOM 0 H GLU A 38 10.475 14.367 1.592 1.00 0.00 H new ATOM 0 HA GLU A 38 11.118 13.805 -1.138 1.00 0.00 H new ATOM 0 HB2 GLU A 38 9.902 15.904 -1.517 1.00 0.00 H new ATOM 0 HB3 GLU A 38 10.825 16.705 -0.261 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.885 17.425 -2.206 1.00 0.00 H new ATOM 0 HG3 GLU A 38 12.916 16.109 -1.678 1.00 0.00 H new ATOM 542 N LYS A 39 13.415 13.703 -0.257 1.00 0.00 N ATOM 543 CA LYS A 39 14.781 13.601 0.242 1.00 0.00 C ATOM 544 C LYS A 39 15.425 14.979 0.353 1.00 0.00 C ATOM 545 O LYS A 39 15.333 15.809 -0.552 1.00 0.00 O ATOM 546 CB LYS A 39 15.617 12.709 -0.679 1.00 0.00 C ATOM 547 CG LYS A 39 17.074 12.600 -0.262 1.00 0.00 C ATOM 548 CD LYS A 39 17.931 12.021 -1.375 1.00 0.00 C ATOM 549 CE LYS A 39 19.281 11.554 -0.854 1.00 0.00 C ATOM 550 NZ LYS A 39 19.198 10.204 -0.230 1.00 0.00 N ATOM 0 H LYS A 39 13.189 13.046 -1.004 1.00 0.00 H new ATOM 0 HA LYS A 39 14.745 13.155 1.236 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.178 11.711 -0.701 1.00 0.00 H new ATOM 0 HB3 LYS A 39 15.567 13.102 -1.695 1.00 0.00 H new ATOM 0 HG2 LYS A 39 17.450 13.586 0.012 1.00 0.00 H new ATOM 0 HG3 LYS A 39 17.154 11.971 0.624 1.00 0.00 H new ATOM 0 HD2 LYS A 39 17.410 11.184 -1.839 1.00 0.00 H new ATOM 0 HD3 LYS A 39 18.079 12.773 -2.150 1.00 0.00 H new ATOM 0 HE2 LYS A 39 19.999 11.532 -1.674 1.00 0.00 H new ATOM 0 HE3 LYS A 39 19.655 12.270 -0.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 20.138 9.921 0.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 18.532 10.231 0.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 18.865 9.516 -0.935 1.00 0.00 H new ATOM 564 N PRO A 40 16.095 15.231 1.487 1.00 0.00 N ATOM 565 CA PRO A 40 16.769 16.508 1.742 1.00 0.00 C ATOM 566 C PRO A 40 17.997 16.701 0.859 1.00 0.00 C ATOM 567 O PRO A 40 18.862 15.829 0.784 1.00 0.00 O ATOM 568 CB PRO A 40 17.179 16.405 3.213 1.00 0.00 C ATOM 569 CG PRO A 40 17.286 14.943 3.475 1.00 0.00 C ATOM 570 CD PRO A 40 16.246 14.289 2.609 1.00 0.00 C ATOM 0 HA PRO A 40 16.125 17.360 1.524 1.00 0.00 H new ATOM 0 HB2 PRO A 40 18.127 16.910 3.396 1.00 0.00 H new ATOM 0 HB3 PRO A 40 16.439 16.871 3.864 1.00 0.00 H new ATOM 0 HG2 PRO A 40 18.283 14.575 3.232 1.00 0.00 H new ATOM 0 HG3 PRO A 40 17.112 14.722 4.528 1.00 0.00 H new ATOM 0 HD2 PRO A 40 16.568 13.305 2.267 1.00 0.00 H new ATOM 0 HD3 PRO A 40 15.307 14.149 3.145 1.00 0.00 H new ATOM 578 N SER A 41 18.066 17.849 0.193 1.00 0.00 N ATOM 579 CA SER A 41 19.187 18.156 -0.688 1.00 0.00 C ATOM 580 C SER A 41 20.472 18.344 0.114 1.00 0.00 C ATOM 581 O SER A 41 21.443 17.612 -0.069 1.00 0.00 O ATOM 582 CB SER A 41 18.892 19.416 -1.504 1.00 0.00 C ATOM 583 OG SER A 41 18.663 20.529 -0.658 1.00 0.00 O ATOM 0 H SER A 41 17.359 18.582 0.247 1.00 0.00 H new ATOM 0 HA SER A 41 19.324 17.316 -1.368 1.00 0.00 H new ATOM 0 HB2 SER A 41 19.730 19.627 -2.169 1.00 0.00 H new ATOM 0 HB3 SER A 41 18.019 19.249 -2.134 1.00 0.00 H new ATOM 0 HG SER A 41 18.478 21.322 -1.203 1.00 0.00 H new ATOM 589 N GLY A 42 20.468 19.332 1.003 1.00 0.00 N ATOM 590 CA GLY A 42 21.637 19.600 1.819 1.00 0.00 C ATOM 591 C GLY A 42 22.302 18.331 2.314 1.00 0.00 C ATOM 592 O GLY A 42 21.665 17.463 2.912 1.00 0.00 O ATOM 0 H GLY A 42 19.676 19.952 1.173 1.00 0.00 H new ATOM 0 HA2 GLY A 42 22.355 20.181 1.240 1.00 0.00 H new ATOM 0 HA3 GLY A 42 21.347 20.212 2.673 1.00 0.00 H new ATOM 596 N PRO A 43 23.614 18.209 2.062 1.00 0.00 N ATOM 597 CA PRO A 43 24.394 17.039 2.477 1.00 0.00 C ATOM 598 C PRO A 43 24.578 16.971 3.989 1.00 0.00 C ATOM 599 O PRO A 43 23.995 17.762 4.731 1.00 0.00 O ATOM 600 CB PRO A 43 25.743 17.248 1.783 1.00 0.00 C ATOM 601 CG PRO A 43 25.842 18.721 1.585 1.00 0.00 C ATOM 602 CD PRO A 43 24.437 19.204 1.355 1.00 0.00 C ATOM 0 HA PRO A 43 23.901 16.105 2.209 1.00 0.00 H new ATOM 0 HB2 PRO A 43 26.565 16.874 2.394 1.00 0.00 H new ATOM 0 HB3 PRO A 43 25.786 16.717 0.832 1.00 0.00 H new ATOM 0 HG2 PRO A 43 26.282 19.203 2.458 1.00 0.00 H new ATOM 0 HG3 PRO A 43 26.480 18.958 0.734 1.00 0.00 H new ATOM 0 HD2 PRO A 43 24.286 20.207 1.755 1.00 0.00 H new ATOM 0 HD3 PRO A 43 24.195 19.244 0.293 1.00 0.00 H new ATOM 610 N SER A 44 25.391 16.021 4.440 1.00 0.00 N ATOM 611 CA SER A 44 25.649 15.848 5.865 1.00 0.00 C ATOM 612 C SER A 44 26.850 14.935 6.092 1.00 0.00 C ATOM 613 O SER A 44 26.886 13.805 5.604 1.00 0.00 O ATOM 614 CB SER A 44 24.415 15.271 6.561 1.00 0.00 C ATOM 615 OG SER A 44 24.358 15.678 7.917 1.00 0.00 O ATOM 0 H SER A 44 25.882 15.359 3.839 1.00 0.00 H new ATOM 0 HA SER A 44 25.873 16.826 6.291 1.00 0.00 H new ATOM 0 HB2 SER A 44 23.514 15.598 6.042 1.00 0.00 H new ATOM 0 HB3 SER A 44 24.438 14.183 6.505 1.00 0.00 H new ATOM 0 HG SER A 44 23.560 15.298 8.339 1.00 0.00 H new ATOM 621 N SER A 45 27.831 15.433 6.837 1.00 0.00 N ATOM 622 CA SER A 45 29.036 14.665 7.128 1.00 0.00 C ATOM 623 C SER A 45 28.699 13.405 7.919 1.00 0.00 C ATOM 624 O SER A 45 29.073 12.298 7.534 1.00 0.00 O ATOM 625 CB SER A 45 30.036 15.520 7.909 1.00 0.00 C ATOM 626 OG SER A 45 29.440 16.066 9.073 1.00 0.00 O ATOM 0 H SER A 45 27.815 16.365 7.250 1.00 0.00 H new ATOM 0 HA SER A 45 29.486 14.369 6.180 1.00 0.00 H new ATOM 0 HB2 SER A 45 30.898 14.914 8.188 1.00 0.00 H new ATOM 0 HB3 SER A 45 30.405 16.325 7.274 1.00 0.00 H new ATOM 0 HG SER A 45 30.100 16.607 9.555 1.00 0.00 H new ATOM 632 N GLY A 46 27.990 13.583 9.029 1.00 0.00 N ATOM 633 CA GLY A 46 27.614 12.453 9.859 1.00 0.00 C ATOM 634 C GLY A 46 28.806 11.609 10.265 1.00 0.00 C ATOM 635 O GLY A 46 29.089 11.506 11.457 1.00 0.00 O ATOM 0 H GLY A 46 27.669 14.490 9.369 1.00 0.00 H new ATOM 0 HA2 GLY A 46 27.108 12.816 10.754 1.00 0.00 H new ATOM 0 HA3 GLY A 46 26.900 11.831 9.319 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 2.063 2.673 1.937 1.00 0.00 ZN