USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 324 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 26 SER OG : rot 180:sc= -0.0329 USER MOD Set 1.2: A 27 HIS : no HD1:sc= -0.34 X(o=-0.37,f=-0.15) USER MOD Single : A 1 GLY N :NH3+ -106:sc= 0.0684 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -65:sc= 0.149 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.591 USER MOD Single : A 16 ASN : amide:sc= -0.0207 X(o=-0.021,f=-0.47) USER MOD Single : A 20 LYS NZ :NH3+ 161:sc= -0.172 (180deg=-0.585) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -1.62 K(o=-1.6,f=-2.4!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -1.42 K(o=-1.4,f=-2.8!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 29:sc= 0.44 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 30.897 5.077 -0.415 1.00 0.00 N ATOM 2 CA GLY A 1 30.520 3.843 -1.079 1.00 0.00 C ATOM 3 C GLY A 1 30.507 2.658 -0.135 1.00 0.00 C ATOM 4 O GLY A 1 31.055 2.725 0.965 1.00 0.00 O ATOM 0 H1 GLY A 1 30.055 5.675 -0.290 1.00 0.00 H new ATOM 0 H2 GLY A 1 31.309 4.859 0.515 1.00 0.00 H new ATOM 0 H3 GLY A 1 31.598 5.583 -0.994 1.00 0.00 H new ATOM 0 HA2 GLY A 1 29.532 3.960 -1.524 1.00 0.00 H new ATOM 0 HA3 GLY A 1 31.215 3.646 -1.895 1.00 0.00 H new ATOM 8 N SER A 2 29.879 1.568 -0.565 1.00 0.00 N ATOM 9 CA SER A 2 29.792 0.363 0.252 1.00 0.00 C ATOM 10 C SER A 2 29.405 -0.843 -0.598 1.00 0.00 C ATOM 11 O SER A 2 28.893 -0.696 -1.708 1.00 0.00 O ATOM 12 CB SER A 2 28.773 0.557 1.377 1.00 0.00 C ATOM 13 OG SER A 2 27.489 0.853 0.856 1.00 0.00 O ATOM 0 H SER A 2 29.423 1.495 -1.474 1.00 0.00 H new ATOM 0 HA SER A 2 30.774 0.178 0.688 1.00 0.00 H new ATOM 0 HB2 SER A 2 28.723 -0.346 1.986 1.00 0.00 H new ATOM 0 HB3 SER A 2 29.099 1.365 2.032 1.00 0.00 H new ATOM 0 HG SER A 2 26.856 0.971 1.594 1.00 0.00 H new ATOM 19 N SER A 3 29.654 -2.037 -0.068 1.00 0.00 N ATOM 20 CA SER A 3 29.336 -3.270 -0.779 1.00 0.00 C ATOM 21 C SER A 3 29.136 -4.424 0.199 1.00 0.00 C ATOM 22 O SER A 3 29.392 -4.290 1.395 1.00 0.00 O ATOM 23 CB SER A 3 30.448 -3.613 -1.771 1.00 0.00 C ATOM 24 OG SER A 3 29.946 -4.374 -2.857 1.00 0.00 O ATOM 0 H SER A 3 30.075 -2.176 0.851 1.00 0.00 H new ATOM 0 HA SER A 3 28.406 -3.116 -1.327 1.00 0.00 H new ATOM 0 HB2 SER A 3 30.902 -2.695 -2.145 1.00 0.00 H new ATOM 0 HB3 SER A 3 31.233 -4.173 -1.263 1.00 0.00 H new ATOM 0 HG SER A 3 30.676 -4.579 -3.478 1.00 0.00 H new ATOM 30 N GLY A 4 28.677 -5.559 -0.321 1.00 0.00 N ATOM 31 CA GLY A 4 28.451 -6.721 0.519 1.00 0.00 C ATOM 32 C GLY A 4 27.202 -7.485 0.126 1.00 0.00 C ATOM 33 O GLY A 4 26.166 -6.888 -0.165 1.00 0.00 O ATOM 0 H GLY A 4 28.458 -5.694 -1.308 1.00 0.00 H new ATOM 0 HA2 GLY A 4 29.314 -7.384 0.457 1.00 0.00 H new ATOM 0 HA3 GLY A 4 28.367 -6.404 1.558 1.00 0.00 H new ATOM 37 N SER A 5 27.301 -8.811 0.115 1.00 0.00 N ATOM 38 CA SER A 5 26.172 -9.658 -0.251 1.00 0.00 C ATOM 39 C SER A 5 24.999 -9.442 0.701 1.00 0.00 C ATOM 40 O SER A 5 25.058 -9.819 1.871 1.00 0.00 O ATOM 41 CB SER A 5 26.588 -11.130 -0.239 1.00 0.00 C ATOM 42 OG SER A 5 25.767 -11.899 -1.102 1.00 0.00 O ATOM 0 H SER A 5 28.151 -9.321 0.355 1.00 0.00 H new ATOM 0 HA SER A 5 25.855 -9.385 -1.258 1.00 0.00 H new ATOM 0 HB2 SER A 5 27.630 -11.219 -0.548 1.00 0.00 H new ATOM 0 HB3 SER A 5 26.522 -11.522 0.776 1.00 0.00 H new ATOM 0 HG SER A 5 26.054 -12.836 -1.078 1.00 0.00 H new ATOM 48 N SER A 6 23.935 -8.831 0.189 1.00 0.00 N ATOM 49 CA SER A 6 22.749 -8.560 0.994 1.00 0.00 C ATOM 50 C SER A 6 21.578 -8.143 0.110 1.00 0.00 C ATOM 51 O SER A 6 21.757 -7.456 -0.894 1.00 0.00 O ATOM 52 CB SER A 6 23.043 -7.465 2.021 1.00 0.00 C ATOM 53 OG SER A 6 23.478 -6.275 1.387 1.00 0.00 O ATOM 0 H SER A 6 23.870 -8.515 -0.778 1.00 0.00 H new ATOM 0 HA SER A 6 22.478 -9.476 1.519 1.00 0.00 H new ATOM 0 HB2 SER A 6 22.147 -7.262 2.607 1.00 0.00 H new ATOM 0 HB3 SER A 6 23.808 -7.810 2.717 1.00 0.00 H new ATOM 0 HG SER A 6 24.336 -6.436 0.942 1.00 0.00 H new ATOM 59 N GLY A 7 20.376 -8.566 0.493 1.00 0.00 N ATOM 60 CA GLY A 7 19.192 -8.228 -0.275 1.00 0.00 C ATOM 61 C GLY A 7 18.134 -9.311 -0.216 1.00 0.00 C ATOM 62 O GLY A 7 18.361 -10.437 -0.660 1.00 0.00 O ATOM 0 H GLY A 7 20.202 -9.136 1.321 1.00 0.00 H new ATOM 0 HA2 GLY A 7 18.773 -7.294 0.101 1.00 0.00 H new ATOM 0 HA3 GLY A 7 19.474 -8.056 -1.314 1.00 0.00 H new ATOM 66 N THR A 8 16.973 -8.973 0.336 1.00 0.00 N ATOM 67 CA THR A 8 15.876 -9.926 0.455 1.00 0.00 C ATOM 68 C THR A 8 14.562 -9.314 -0.016 1.00 0.00 C ATOM 69 O THR A 8 14.063 -8.359 0.578 1.00 0.00 O ATOM 70 CB THR A 8 15.711 -10.415 1.906 1.00 0.00 C ATOM 71 OG1 THR A 8 14.697 -11.424 1.971 1.00 0.00 O ATOM 72 CG2 THR A 8 15.345 -9.261 2.827 1.00 0.00 C ATOM 0 H THR A 8 16.768 -8.046 0.708 1.00 0.00 H new ATOM 0 HA THR A 8 16.126 -10.776 -0.180 1.00 0.00 H new ATOM 0 HB THR A 8 16.662 -10.835 2.235 1.00 0.00 H new ATOM 0 HG1 THR A 8 14.600 -11.731 2.897 1.00 0.00 H new ATOM 0 HG21 THR A 8 15.234 -9.630 3.846 1.00 0.00 H new ATOM 0 HG22 THR A 8 16.133 -8.508 2.798 1.00 0.00 H new ATOM 0 HG23 THR A 8 14.406 -8.816 2.498 1.00 0.00 H new ATOM 80 N GLY A 9 14.005 -9.870 -1.087 1.00 0.00 N ATOM 81 CA GLY A 9 12.753 -9.366 -1.619 1.00 0.00 C ATOM 82 C GLY A 9 12.626 -9.587 -3.113 1.00 0.00 C ATOM 83 O GLY A 9 11.747 -10.320 -3.566 1.00 0.00 O ATOM 0 H GLY A 9 14.399 -10.661 -1.596 1.00 0.00 H new ATOM 0 HA2 GLY A 9 11.923 -9.856 -1.111 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.674 -8.300 -1.405 1.00 0.00 H new ATOM 87 N GLU A 10 13.506 -8.951 -3.881 1.00 0.00 N ATOM 88 CA GLU A 10 13.486 -9.081 -5.333 1.00 0.00 C ATOM 89 C GLU A 10 12.056 -9.223 -5.847 1.00 0.00 C ATOM 90 O GLU A 10 11.772 -10.058 -6.706 1.00 0.00 O ATOM 91 CB GLU A 10 14.319 -10.287 -5.771 1.00 0.00 C ATOM 92 CG GLU A 10 14.930 -10.135 -7.154 1.00 0.00 C ATOM 93 CD GLU A 10 15.505 -11.434 -7.683 1.00 0.00 C ATOM 94 OE1 GLU A 10 16.557 -11.870 -7.169 1.00 0.00 O ATOM 95 OE2 GLU A 10 14.904 -12.015 -8.611 1.00 0.00 O ATOM 0 H GLU A 10 14.241 -8.341 -3.522 1.00 0.00 H new ATOM 0 HA GLU A 10 13.919 -8.176 -5.759 1.00 0.00 H new ATOM 0 HB2 GLU A 10 15.117 -10.449 -5.046 1.00 0.00 H new ATOM 0 HB3 GLU A 10 13.690 -11.177 -5.757 1.00 0.00 H new ATOM 0 HG2 GLU A 10 14.170 -9.770 -7.845 1.00 0.00 H new ATOM 0 HG3 GLU A 10 15.717 -9.381 -7.119 1.00 0.00 H new ATOM 102 N LYS A 11 11.158 -8.400 -5.315 1.00 0.00 N ATOM 103 CA LYS A 11 9.757 -8.432 -5.718 1.00 0.00 C ATOM 104 C LYS A 11 9.554 -7.692 -7.037 1.00 0.00 C ATOM 105 O LYS A 11 10.194 -6.677 -7.312 1.00 0.00 O ATOM 106 CB LYS A 11 8.878 -7.809 -4.631 1.00 0.00 C ATOM 107 CG LYS A 11 8.850 -8.608 -3.340 1.00 0.00 C ATOM 108 CD LYS A 11 7.810 -9.714 -3.390 1.00 0.00 C ATOM 109 CE LYS A 11 8.376 -10.984 -4.008 1.00 0.00 C ATOM 110 NZ LYS A 11 7.659 -12.199 -3.533 1.00 0.00 N ATOM 0 H LYS A 11 11.376 -7.702 -4.603 1.00 0.00 H new ATOM 0 HA LYS A 11 9.468 -9.474 -5.857 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.237 -6.802 -4.418 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.861 -7.711 -5.010 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.834 -9.041 -3.158 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.635 -7.943 -2.504 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.454 -9.926 -2.382 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.949 -9.379 -3.968 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.306 -10.922 -5.094 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.434 -11.067 -3.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.074 -13.043 -3.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.747 -12.272 -2.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.654 -12.132 -3.790 1.00 0.00 H new ATOM 124 N PRO A 12 8.641 -8.210 -7.872 1.00 0.00 N ATOM 125 CA PRO A 12 8.331 -7.613 -9.175 1.00 0.00 C ATOM 126 C PRO A 12 7.599 -6.282 -9.043 1.00 0.00 C ATOM 127 O PRO A 12 7.904 -5.322 -9.751 1.00 0.00 O ATOM 128 CB PRO A 12 7.429 -8.657 -9.838 1.00 0.00 C ATOM 129 CG PRO A 12 6.809 -9.397 -8.703 1.00 0.00 C ATOM 130 CD PRO A 12 7.841 -9.418 -7.609 1.00 0.00 C ATOM 0 HA PRO A 12 9.232 -7.386 -9.744 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.672 -8.185 -10.464 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.003 -9.325 -10.480 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.896 -8.905 -8.369 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.535 -10.409 -9.000 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.381 -9.388 -6.621 1.00 0.00 H new ATOM 0 HD3 PRO A 12 8.451 -10.321 -7.649 1.00 0.00 H new ATOM 138 N TYR A 13 6.633 -6.231 -8.132 1.00 0.00 N ATOM 139 CA TYR A 13 5.856 -5.018 -7.909 1.00 0.00 C ATOM 140 C TYR A 13 6.381 -4.249 -6.701 1.00 0.00 C ATOM 141 O TYR A 13 6.391 -4.762 -5.581 1.00 0.00 O ATOM 142 CB TYR A 13 4.380 -5.363 -7.707 1.00 0.00 C ATOM 143 CG TYR A 13 3.795 -6.199 -8.822 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.591 -5.661 -10.087 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.446 -7.527 -8.611 1.00 0.00 C ATOM 146 CE1 TYR A 13 3.056 -6.421 -11.109 1.00 0.00 C ATOM 147 CE2 TYR A 13 2.911 -8.295 -9.627 1.00 0.00 C ATOM 148 CZ TYR A 13 2.718 -7.738 -10.874 1.00 0.00 C ATOM 149 OH TYR A 13 2.186 -8.499 -11.890 1.00 0.00 O ATOM 0 H TYR A 13 6.370 -7.016 -7.536 1.00 0.00 H new ATOM 0 HA TYR A 13 5.957 -4.385 -8.791 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.267 -5.899 -6.765 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.808 -4.439 -7.619 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.855 -4.631 -10.274 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.596 -7.967 -7.636 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.903 -5.987 -12.086 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.645 -9.326 -9.446 1.00 0.00 H new ATOM 0 HH TYR A 13 2.004 -9.404 -11.560 1.00 0.00 H new ATOM 159 N ILE A 14 6.817 -3.016 -6.936 1.00 0.00 N ATOM 160 CA ILE A 14 7.342 -2.175 -5.867 1.00 0.00 C ATOM 161 C ILE A 14 6.964 -0.713 -6.082 1.00 0.00 C ATOM 162 O ILE A 14 7.284 -0.123 -7.114 1.00 0.00 O ATOM 163 CB ILE A 14 8.874 -2.287 -5.764 1.00 0.00 C ATOM 164 CG1 ILE A 14 9.282 -3.729 -5.452 1.00 0.00 C ATOM 165 CG2 ILE A 14 9.404 -1.339 -4.698 1.00 0.00 C ATOM 166 CD1 ILE A 14 8.934 -4.165 -4.046 1.00 0.00 C ATOM 0 H ILE A 14 6.817 -2.577 -7.857 1.00 0.00 H new ATOM 0 HA ILE A 14 6.896 -2.531 -4.938 1.00 0.00 H new ATOM 0 HB ILE A 14 9.309 -2.005 -6.723 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.795 -4.397 -6.162 1.00 0.00 H new ATOM 0 HG13 ILE A 14 10.357 -3.834 -5.601 1.00 0.00 H new ATOM 0 HG21 ILE A 14 10.489 -1.430 -4.637 1.00 0.00 H new ATOM 0 HG22 ILE A 14 9.140 -0.314 -4.959 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.964 -1.593 -3.734 1.00 0.00 H new ATOM 0 HD11 ILE A 14 9.252 -5.197 -3.896 1.00 0.00 H new ATOM 0 HD12 ILE A 14 9.442 -3.520 -3.329 1.00 0.00 H new ATOM 0 HD13 ILE A 14 7.856 -4.093 -3.899 1.00 0.00 H new ATOM 178 N CYS A 15 6.281 -0.134 -5.099 1.00 0.00 N ATOM 179 CA CYS A 15 5.860 1.259 -5.178 1.00 0.00 C ATOM 180 C CYS A 15 7.013 2.197 -4.832 1.00 0.00 C ATOM 181 O CYS A 15 7.364 2.361 -3.664 1.00 0.00 O ATOM 182 CB CYS A 15 4.682 1.512 -4.236 1.00 0.00 C ATOM 183 SG CYS A 15 3.735 3.021 -4.617 1.00 0.00 S ATOM 0 H CYS A 15 6.008 -0.609 -4.239 1.00 0.00 H new ATOM 0 HA CYS A 15 5.547 1.460 -6.203 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.010 0.655 -4.274 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.056 1.579 -3.214 1.00 0.00 H new ATOM 188 N ASN A 16 7.598 2.810 -5.856 1.00 0.00 N ATOM 189 CA ASN A 16 8.712 3.731 -5.660 1.00 0.00 C ATOM 190 C ASN A 16 8.257 4.985 -4.921 1.00 0.00 C ATOM 191 O ASN A 16 9.045 5.631 -4.231 1.00 0.00 O ATOM 192 CB ASN A 16 9.327 4.113 -7.008 1.00 0.00 C ATOM 193 CG ASN A 16 9.664 2.901 -7.855 1.00 0.00 C ATOM 194 OD1 ASN A 16 10.000 1.839 -7.332 1.00 0.00 O ATOM 195 ND2 ASN A 16 9.576 3.056 -9.171 1.00 0.00 N ATOM 0 H ASN A 16 7.319 2.686 -6.829 1.00 0.00 H new ATOM 0 HA ASN A 16 9.466 3.228 -5.054 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.632 4.752 -7.553 1.00 0.00 H new ATOM 0 HB3 ASN A 16 10.231 4.697 -6.839 1.00 0.00 H new ATOM 0 HD21 ASN A 16 9.791 2.276 -9.792 1.00 0.00 H new ATOM 0 HD22 ASN A 16 9.293 3.955 -9.561 1.00 0.00 H new ATOM 202 N GLU A 17 6.980 5.324 -5.072 1.00 0.00 N ATOM 203 CA GLU A 17 6.421 6.502 -4.419 1.00 0.00 C ATOM 204 C GLU A 17 6.643 6.444 -2.910 1.00 0.00 C ATOM 205 O GLU A 17 7.117 7.405 -2.304 1.00 0.00 O ATOM 206 CB GLU A 17 4.926 6.618 -4.721 1.00 0.00 C ATOM 207 CG GLU A 17 4.625 7.085 -6.136 1.00 0.00 C ATOM 208 CD GLU A 17 5.465 6.370 -7.177 1.00 0.00 C ATOM 209 OE1 GLU A 17 5.482 5.122 -7.169 1.00 0.00 O ATOM 210 OE2 GLU A 17 6.104 7.059 -7.998 1.00 0.00 O ATOM 0 H GLU A 17 6.314 4.800 -5.640 1.00 0.00 H new ATOM 0 HA GLU A 17 6.933 7.381 -4.811 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.455 5.648 -4.560 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.474 7.314 -4.014 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.569 6.922 -6.352 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.802 8.158 -6.206 1.00 0.00 H new ATOM 217 N CYS A 18 6.297 5.310 -2.310 1.00 0.00 N ATOM 218 CA CYS A 18 6.457 5.125 -0.873 1.00 0.00 C ATOM 219 C CYS A 18 7.574 4.131 -0.573 1.00 0.00 C ATOM 220 O CYS A 18 8.440 4.387 0.263 1.00 0.00 O ATOM 221 CB CYS A 18 5.146 4.639 -0.251 1.00 0.00 C ATOM 222 SG CYS A 18 4.426 3.185 -1.079 1.00 0.00 S ATOM 0 H CYS A 18 5.904 4.505 -2.797 1.00 0.00 H new ATOM 0 HA CYS A 18 6.724 6.087 -0.436 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.321 4.397 0.797 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.421 5.453 -0.274 1.00 0.00 H new ATOM 227 N GLY A 19 7.548 2.994 -1.262 1.00 0.00 N ATOM 228 CA GLY A 19 8.564 1.978 -1.056 1.00 0.00 C ATOM 229 C GLY A 19 7.990 0.689 -0.503 1.00 0.00 C ATOM 230 O GLY A 19 8.639 -0.002 0.284 1.00 0.00 O ATOM 0 H GLY A 19 6.842 2.758 -1.959 1.00 0.00 H new ATOM 0 HA2 GLY A 19 9.065 1.773 -2.002 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.321 2.359 -0.370 1.00 0.00 H new ATOM 234 N LYS A 20 6.770 0.362 -0.914 1.00 0.00 N ATOM 235 CA LYS A 20 6.107 -0.853 -0.456 1.00 0.00 C ATOM 236 C LYS A 20 6.109 -1.919 -1.547 1.00 0.00 C ATOM 237 O LYS A 20 5.999 -1.607 -2.733 1.00 0.00 O ATOM 238 CB LYS A 20 4.670 -0.545 -0.031 1.00 0.00 C ATOM 239 CG LYS A 20 4.534 -0.179 1.437 1.00 0.00 C ATOM 240 CD LYS A 20 4.881 1.280 1.682 1.00 0.00 C ATOM 241 CE LYS A 20 4.909 1.604 3.168 1.00 0.00 C ATOM 242 NZ LYS A 20 5.859 0.728 3.908 1.00 0.00 N ATOM 0 H LYS A 20 6.219 0.922 -1.565 1.00 0.00 H new ATOM 0 HA LYS A 20 6.659 -1.236 0.402 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.289 0.276 -0.638 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.045 -1.413 -0.240 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.514 -0.372 1.768 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.188 -0.815 2.034 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.853 1.503 1.241 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.151 1.918 1.183 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.193 2.647 3.307 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.908 1.488 3.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.096 1.166 4.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.419 -0.200 4.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.726 0.605 3.348 1.00 0.00 H new ATOM 256 N SER A 21 6.232 -3.178 -1.139 1.00 0.00 N ATOM 257 CA SER A 21 6.250 -4.289 -2.083 1.00 0.00 C ATOM 258 C SER A 21 4.919 -5.034 -2.070 1.00 0.00 C ATOM 259 O SER A 21 4.146 -4.932 -1.117 1.00 0.00 O ATOM 260 CB SER A 21 7.390 -5.253 -1.747 1.00 0.00 C ATOM 261 OG SER A 21 7.150 -5.919 -0.519 1.00 0.00 O ATOM 0 H SER A 21 6.321 -3.454 -0.161 1.00 0.00 H new ATOM 0 HA SER A 21 6.410 -3.883 -3.082 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.498 -5.986 -2.547 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.330 -4.704 -1.689 1.00 0.00 H new ATOM 0 HG SER A 21 7.892 -6.530 -0.328 1.00 0.00 H new ATOM 267 N PHE A 22 4.658 -5.784 -3.135 1.00 0.00 N ATOM 268 CA PHE A 22 3.420 -6.547 -3.249 1.00 0.00 C ATOM 269 C PHE A 22 3.629 -7.802 -4.090 1.00 0.00 C ATOM 270 O PHE A 22 4.449 -7.816 -5.009 1.00 0.00 O ATOM 271 CB PHE A 22 2.319 -5.683 -3.866 1.00 0.00 C ATOM 272 CG PHE A 22 2.223 -4.311 -3.262 1.00 0.00 C ATOM 273 CD1 PHE A 22 1.438 -4.086 -2.143 1.00 0.00 C ATOM 274 CD2 PHE A 22 2.919 -3.247 -3.813 1.00 0.00 C ATOM 275 CE1 PHE A 22 1.348 -2.824 -1.586 1.00 0.00 C ATOM 276 CE2 PHE A 22 2.833 -1.983 -3.260 1.00 0.00 C ATOM 277 CZ PHE A 22 2.047 -1.772 -2.144 1.00 0.00 C ATOM 0 H PHE A 22 5.287 -5.880 -3.932 1.00 0.00 H new ATOM 0 HA PHE A 22 3.116 -6.850 -2.247 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.500 -5.588 -4.937 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.362 -6.191 -3.749 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.890 -4.905 -1.701 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.536 -3.407 -4.685 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.731 -2.661 -0.715 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.379 -1.162 -3.700 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.979 -0.786 -1.709 1.00 0.00 H new ATOM 287 N ILE A 23 2.883 -8.853 -3.770 1.00 0.00 N ATOM 288 CA ILE A 23 2.986 -10.113 -4.496 1.00 0.00 C ATOM 289 C ILE A 23 1.980 -10.171 -5.641 1.00 0.00 C ATOM 290 O ILE A 23 2.278 -10.694 -6.715 1.00 0.00 O ATOM 291 CB ILE A 23 2.759 -11.319 -3.566 1.00 0.00 C ATOM 292 CG1 ILE A 23 3.740 -11.278 -2.393 1.00 0.00 C ATOM 293 CG2 ILE A 23 2.905 -12.620 -4.341 1.00 0.00 C ATOM 294 CD1 ILE A 23 3.353 -12.191 -1.250 1.00 0.00 C ATOM 0 H ILE A 23 2.200 -8.857 -3.012 1.00 0.00 H new ATOM 0 HA ILE A 23 3.997 -10.163 -4.901 1.00 0.00 H new ATOM 0 HB ILE A 23 1.745 -11.267 -3.169 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.732 -11.556 -2.749 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.809 -10.255 -2.023 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.742 -13.463 -3.670 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.170 -12.649 -5.145 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.908 -12.681 -4.763 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.093 -12.111 -0.454 1.00 0.00 H new ATOM 0 HD12 ILE A 23 2.375 -11.900 -0.867 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.312 -13.221 -1.605 1.00 0.00 H new ATOM 306 N GLN A 24 0.790 -9.630 -5.404 1.00 0.00 N ATOM 307 CA GLN A 24 -0.260 -9.619 -6.416 1.00 0.00 C ATOM 308 C GLN A 24 -0.262 -8.302 -7.184 1.00 0.00 C ATOM 309 O GLN A 24 0.004 -7.241 -6.619 1.00 0.00 O ATOM 310 CB GLN A 24 -1.626 -9.848 -5.767 1.00 0.00 C ATOM 311 CG GLN A 24 -1.963 -11.315 -5.560 1.00 0.00 C ATOM 312 CD GLN A 24 -0.805 -12.105 -4.983 1.00 0.00 C ATOM 313 OE1 GLN A 24 -0.144 -12.866 -5.690 1.00 0.00 O ATOM 314 NE2 GLN A 24 -0.552 -11.928 -3.692 1.00 0.00 N ATOM 0 H GLN A 24 0.528 -9.193 -4.520 1.00 0.00 H new ATOM 0 HA GLN A 24 -0.060 -10.428 -7.119 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.651 -9.339 -4.804 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -2.396 -9.391 -6.389 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.821 -11.396 -4.893 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.258 -11.754 -6.513 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -1.125 -11.287 -3.143 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.216 -12.433 -3.249 1.00 0.00 H new ATOM 323 N LYS A 25 -0.564 -8.376 -8.476 1.00 0.00 N ATOM 324 CA LYS A 25 -0.602 -7.190 -9.323 1.00 0.00 C ATOM 325 C LYS A 25 -1.710 -6.240 -8.879 1.00 0.00 C ATOM 326 O LYS A 25 -1.506 -5.029 -8.794 1.00 0.00 O ATOM 327 CB LYS A 25 -0.813 -7.589 -10.785 1.00 0.00 C ATOM 328 CG LYS A 25 -2.085 -8.383 -11.021 1.00 0.00 C ATOM 329 CD LYS A 25 -2.297 -8.671 -12.498 1.00 0.00 C ATOM 330 CE LYS A 25 -1.575 -9.938 -12.929 1.00 0.00 C ATOM 331 NZ LYS A 25 -2.358 -11.162 -12.601 1.00 0.00 N ATOM 0 H LYS A 25 -0.786 -9.246 -8.960 1.00 0.00 H new ATOM 0 HA LYS A 25 0.354 -6.675 -9.228 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.838 -6.688 -11.399 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.041 -8.179 -11.119 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.036 -9.322 -10.470 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.939 -7.828 -10.631 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.363 -8.772 -12.700 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.939 -7.828 -13.089 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.389 -9.903 -14.002 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.603 -9.987 -12.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.832 -12.004 -12.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.514 -11.210 -11.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.276 -11.128 -13.089 1.00 0.00 H new ATOM 345 N SER A 26 -2.883 -6.798 -8.595 1.00 0.00 N ATOM 346 CA SER A 26 -4.024 -6.000 -8.162 1.00 0.00 C ATOM 347 C SER A 26 -3.711 -5.265 -6.863 1.00 0.00 C ATOM 348 O SER A 26 -3.995 -4.074 -6.725 1.00 0.00 O ATOM 349 CB SER A 26 -5.254 -6.890 -7.974 1.00 0.00 C ATOM 350 OG SER A 26 -5.023 -7.876 -6.983 1.00 0.00 O ATOM 0 H SER A 26 -3.068 -7.799 -8.657 1.00 0.00 H new ATOM 0 HA SER A 26 -4.234 -5.261 -8.936 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.110 -6.278 -7.690 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.506 -7.372 -8.919 1.00 0.00 H new ATOM 0 HG SER A 26 -5.824 -8.431 -6.880 1.00 0.00 H new ATOM 356 N HIS A 27 -3.123 -5.983 -5.911 1.00 0.00 N ATOM 357 CA HIS A 27 -2.770 -5.400 -4.621 1.00 0.00 C ATOM 358 C HIS A 27 -2.034 -4.076 -4.807 1.00 0.00 C ATOM 359 O HIS A 27 -2.362 -3.076 -4.166 1.00 0.00 O ATOM 360 CB HIS A 27 -1.903 -6.371 -3.819 1.00 0.00 C ATOM 361 CG HIS A 27 -2.690 -7.426 -3.105 1.00 0.00 C ATOM 362 ND1 HIS A 27 -2.427 -7.811 -1.807 1.00 0.00 N ATOM 363 CD2 HIS A 27 -3.738 -8.178 -3.514 1.00 0.00 C ATOM 364 CE1 HIS A 27 -3.280 -8.755 -1.449 1.00 0.00 C ATOM 365 NE2 HIS A 27 -4.086 -8.995 -2.467 1.00 0.00 N ATOM 0 H HIS A 27 -2.881 -6.969 -6.008 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.692 -5.209 -4.071 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.193 -6.852 -4.492 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.320 -5.808 -3.090 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.212 -8.142 -4.484 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -3.312 -9.246 -0.488 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.844 -9.677 -2.474 1.00 0.00 H new ATOM 373 N LEU A 28 -1.037 -4.077 -5.685 1.00 0.00 N ATOM 374 CA LEU A 28 -0.254 -2.876 -5.954 1.00 0.00 C ATOM 375 C LEU A 28 -1.122 -1.789 -6.580 1.00 0.00 C ATOM 376 O LEU A 28 -1.312 -0.722 -5.998 1.00 0.00 O ATOM 377 CB LEU A 28 0.918 -3.205 -6.881 1.00 0.00 C ATOM 378 CG LEU A 28 1.580 -2.014 -7.574 1.00 0.00 C ATOM 379 CD1 LEU A 28 2.408 -1.212 -6.582 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.445 -2.486 -8.734 1.00 0.00 C ATOM 0 H LEU A 28 -0.752 -4.896 -6.223 1.00 0.00 H new ATOM 0 HA LEU A 28 0.134 -2.505 -5.005 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.677 -3.731 -6.302 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.566 -3.896 -7.647 1.00 0.00 H new ATOM 0 HG LEU A 28 0.797 -1.367 -7.970 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.872 -0.368 -7.093 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.763 -0.843 -5.784 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.183 -1.849 -6.156 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.909 -1.625 -9.216 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.221 -3.154 -8.361 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.826 -3.017 -9.457 1.00 0.00 H new ATOM 392 N ASN A 29 -1.648 -2.069 -7.768 1.00 0.00 N ATOM 393 CA ASN A 29 -2.497 -1.115 -8.472 1.00 0.00 C ATOM 394 C ASN A 29 -3.531 -0.508 -7.528 1.00 0.00 C ATOM 395 O ASN A 29 -3.878 0.667 -7.644 1.00 0.00 O ATOM 396 CB ASN A 29 -3.200 -1.797 -9.647 1.00 0.00 C ATOM 397 CG ASN A 29 -3.979 -0.817 -10.502 1.00 0.00 C ATOM 398 OD1 ASN A 29 -4.517 0.171 -10.001 1.00 0.00 O ATOM 399 ND2 ASN A 29 -4.044 -1.086 -11.801 1.00 0.00 N ATOM 0 H ASN A 29 -1.501 -2.949 -8.263 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.864 -0.314 -8.852 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -2.459 -2.305 -10.265 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.877 -2.562 -9.267 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.555 -0.462 -12.426 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.583 -1.916 -12.174 1.00 0.00 H new ATOM 406 N ARG A 30 -4.020 -1.318 -6.595 1.00 0.00 N ATOM 407 CA ARG A 30 -5.015 -0.862 -5.632 1.00 0.00 C ATOM 408 C ARG A 30 -4.377 0.035 -4.575 1.00 0.00 C ATOM 409 O ARG A 30 -4.862 1.135 -4.304 1.00 0.00 O ATOM 410 CB ARG A 30 -5.691 -2.058 -4.960 1.00 0.00 C ATOM 411 CG ARG A 30 -7.127 -1.789 -4.539 1.00 0.00 C ATOM 412 CD ARG A 30 -7.199 -1.238 -3.124 1.00 0.00 C ATOM 413 NE ARG A 30 -8.570 -0.932 -2.725 1.00 0.00 N ATOM 414 CZ ARG A 30 -8.956 -0.802 -1.460 1.00 0.00 C ATOM 415 NH1 ARG A 30 -8.078 -0.950 -0.477 1.00 0.00 N ATOM 416 NH2 ARG A 30 -10.222 -0.522 -1.177 1.00 0.00 N ATOM 0 H ARG A 30 -3.743 -2.294 -6.485 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.766 -0.284 -6.170 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.675 -2.906 -5.645 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.112 -2.346 -4.083 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.583 -1.080 -5.230 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.704 -2.711 -4.601 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.773 -1.963 -2.431 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.591 -0.336 -3.055 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.270 -0.811 -3.457 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.104 -1.164 -0.691 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.377 -0.850 0.493 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.900 -0.406 -1.931 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.517 -0.422 -0.206 1.00 0.00 H new ATOM 430 N HIS A 31 -3.288 -0.441 -3.981 1.00 0.00 N ATOM 431 CA HIS A 31 -2.583 0.318 -2.954 1.00 0.00 C ATOM 432 C HIS A 31 -2.342 1.754 -3.409 1.00 0.00 C ATOM 433 O HIS A 31 -2.553 2.700 -2.649 1.00 0.00 O ATOM 434 CB HIS A 31 -1.251 -0.353 -2.617 1.00 0.00 C ATOM 435 CG HIS A 31 -0.206 0.602 -2.129 1.00 0.00 C ATOM 436 ND1 HIS A 31 0.070 0.797 -0.792 1.00 0.00 N ATOM 437 CD2 HIS A 31 0.635 1.417 -2.808 1.00 0.00 C ATOM 438 CE1 HIS A 31 1.033 1.693 -0.670 1.00 0.00 C ATOM 439 NE2 HIS A 31 1.394 2.084 -1.879 1.00 0.00 N ATOM 0 H HIS A 31 -2.874 -1.349 -4.193 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.207 0.338 -2.060 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.420 -1.114 -1.856 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.877 -0.866 -3.503 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.396 0.323 -0.018 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.697 1.523 -3.881 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.454 2.046 0.260 1.00 0.00 H new ATOM 447 N ARG A 32 -1.899 1.909 -4.652 1.00 0.00 N ATOM 448 CA ARG A 32 -1.627 3.230 -5.207 1.00 0.00 C ATOM 449 C ARG A 32 -2.760 4.199 -4.883 1.00 0.00 C ATOM 450 O ARG A 32 -2.555 5.412 -4.824 1.00 0.00 O ATOM 451 CB ARG A 32 -1.436 3.140 -6.722 1.00 0.00 C ATOM 452 CG ARG A 32 -0.080 2.590 -7.134 1.00 0.00 C ATOM 453 CD ARG A 32 -0.066 2.180 -8.598 1.00 0.00 C ATOM 454 NE ARG A 32 0.075 3.329 -9.487 1.00 0.00 N ATOM 455 CZ ARG A 32 0.456 3.234 -10.756 1.00 0.00 C ATOM 456 NH1 ARG A 32 0.731 2.048 -11.282 1.00 0.00 N ATOM 457 NH2 ARG A 32 0.561 4.326 -11.503 1.00 0.00 N ATOM 0 H ARG A 32 -1.721 1.137 -5.294 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.710 3.606 -4.754 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.218 2.507 -7.141 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.563 4.132 -7.155 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.688 3.344 -6.959 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.169 1.730 -6.512 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.755 1.484 -8.772 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.988 1.650 -8.835 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.130 4.256 -9.113 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.650 1.206 -10.712 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.023 1.978 -12.257 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.349 5.240 -11.103 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.854 4.251 -12.477 1.00 0.00 H new ATOM 471 N ARG A 33 -3.955 3.656 -4.675 1.00 0.00 N ATOM 472 CA ARG A 33 -5.121 4.473 -4.359 1.00 0.00 C ATOM 473 C ARG A 33 -4.781 5.519 -3.301 1.00 0.00 C ATOM 474 O ARG A 33 -5.368 6.601 -3.273 1.00 0.00 O ATOM 475 CB ARG A 33 -6.270 3.591 -3.868 1.00 0.00 C ATOM 476 CG ARG A 33 -6.083 3.081 -2.448 1.00 0.00 C ATOM 477 CD ARG A 33 -7.418 2.846 -1.760 1.00 0.00 C ATOM 478 NE ARG A 33 -7.884 4.034 -1.050 1.00 0.00 N ATOM 479 CZ ARG A 33 -8.938 4.041 -0.241 1.00 0.00 C ATOM 480 NH1 ARG A 33 -9.631 2.928 -0.041 1.00 0.00 N ATOM 481 NH2 ARG A 33 -9.300 5.162 0.369 1.00 0.00 N ATOM 0 H ARG A 33 -4.141 2.654 -4.720 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.430 4.988 -5.269 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -7.200 4.157 -3.922 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.376 2.739 -4.540 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.513 2.152 -2.466 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.499 3.802 -1.875 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.161 2.552 -2.501 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.323 2.018 -1.058 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.372 4.906 -1.182 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.355 2.064 -0.509 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.440 2.936 0.580 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.769 6.020 0.217 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.109 5.166 0.990 1.00 0.00 H new ATOM 495 N ILE A 34 -3.830 5.189 -2.434 1.00 0.00 N ATOM 496 CA ILE A 34 -3.412 6.100 -1.376 1.00 0.00 C ATOM 497 C ILE A 34 -2.747 7.345 -1.953 1.00 0.00 C ATOM 498 O ILE A 34 -2.939 8.454 -1.452 1.00 0.00 O ATOM 499 CB ILE A 34 -2.437 5.418 -0.398 1.00 0.00 C ATOM 500 CG1 ILE A 34 -1.083 5.188 -1.071 1.00 0.00 C ATOM 501 CG2 ILE A 34 -3.019 4.102 0.098 1.00 0.00 C ATOM 502 CD1 ILE A 34 -0.045 4.587 -0.150 1.00 0.00 C ATOM 0 H ILE A 34 -3.334 4.298 -2.443 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.313 6.390 -0.835 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.288 6.073 0.460 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.220 4.530 -1.929 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.711 6.138 -1.454 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.319 3.632 0.788 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.962 4.292 0.611 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.194 3.439 -0.749 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.890 4.452 -0.694 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.121 5.254 0.696 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.396 3.621 0.213 1.00 0.00 H new ATOM 514 N HIS A 35 -1.965 7.155 -3.011 1.00 0.00 N ATOM 515 CA HIS A 35 -1.273 8.263 -3.659 1.00 0.00 C ATOM 516 C HIS A 35 -2.213 9.021 -4.592 1.00 0.00 C ATOM 517 O HIS A 35 -2.180 10.250 -4.661 1.00 0.00 O ATOM 518 CB HIS A 35 -0.064 7.749 -4.442 1.00 0.00 C ATOM 519 CG HIS A 35 0.854 6.889 -3.630 1.00 0.00 C ATOM 520 ND1 HIS A 35 1.289 7.235 -2.368 1.00 0.00 N ATOM 521 CD2 HIS A 35 1.419 5.691 -3.905 1.00 0.00 C ATOM 522 CE1 HIS A 35 2.083 6.288 -1.903 1.00 0.00 C ATOM 523 NE2 HIS A 35 2.178 5.338 -2.817 1.00 0.00 N ATOM 0 H HIS A 35 -1.795 6.244 -3.438 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.930 8.948 -2.883 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.414 7.180 -5.303 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.496 8.600 -4.829 1.00 0.00 H new ATOM 0 HD1 HIS A 35 1.037 8.089 -1.871 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.296 5.118 -4.812 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.572 6.289 -0.940 1.00 0.00 H new ATOM 531 N THR A 36 -3.052 8.279 -5.308 1.00 0.00 N ATOM 532 CA THR A 36 -4.001 8.879 -6.238 1.00 0.00 C ATOM 533 C THR A 36 -5.424 8.802 -5.698 1.00 0.00 C ATOM 534 O THR A 36 -5.965 7.715 -5.500 1.00 0.00 O ATOM 535 CB THR A 36 -3.948 8.193 -7.616 1.00 0.00 C ATOM 536 OG1 THR A 36 -5.008 8.680 -8.447 1.00 0.00 O ATOM 537 CG2 THR A 36 -4.064 6.683 -7.472 1.00 0.00 C ATOM 0 H THR A 36 -3.094 7.261 -5.262 1.00 0.00 H new ATOM 0 HA THR A 36 -3.715 9.925 -6.350 1.00 0.00 H new ATOM 0 HB THR A 36 -2.989 8.427 -8.077 1.00 0.00 H new ATOM 0 HG1 THR A 36 -4.966 8.240 -9.322 1.00 0.00 H new ATOM 0 HG21 THR A 36 -4.024 6.219 -8.458 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.240 6.311 -6.863 1.00 0.00 H new ATOM 0 HG23 THR A 36 -5.011 6.435 -6.992 1.00 0.00 H new ATOM 545 N GLY A 37 -6.027 9.964 -5.462 1.00 0.00 N ATOM 546 CA GLY A 37 -7.383 10.005 -4.947 1.00 0.00 C ATOM 547 C GLY A 37 -8.287 10.906 -5.766 1.00 0.00 C ATOM 548 O GLY A 37 -9.253 10.442 -6.370 1.00 0.00 O ATOM 0 H GLY A 37 -5.600 10.877 -5.618 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.795 8.996 -4.936 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.366 10.354 -3.915 1.00 0.00 H new ATOM 552 N GLU A 38 -7.973 12.197 -5.784 1.00 0.00 N ATOM 553 CA GLU A 38 -8.766 13.165 -6.532 1.00 0.00 C ATOM 554 C GLU A 38 -8.481 13.063 -8.028 1.00 0.00 C ATOM 555 O GLU A 38 -7.358 12.769 -8.439 1.00 0.00 O ATOM 556 CB GLU A 38 -8.474 14.585 -6.042 1.00 0.00 C ATOM 557 CG GLU A 38 -9.136 14.920 -4.716 1.00 0.00 C ATOM 558 CD GLU A 38 -8.945 16.370 -4.319 1.00 0.00 C ATOM 559 OE1 GLU A 38 -7.812 16.878 -4.454 1.00 0.00 O ATOM 560 OE2 GLU A 38 -9.928 16.998 -3.872 1.00 0.00 O ATOM 0 H GLU A 38 -7.176 12.597 -5.289 1.00 0.00 H new ATOM 0 HA GLU A 38 -9.819 12.940 -6.364 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -7.396 14.711 -5.942 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.810 15.297 -6.796 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -10.202 14.702 -4.781 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -8.726 14.277 -3.937 1.00 0.00 H new ATOM 567 N LYS A 39 -9.505 13.306 -8.838 1.00 0.00 N ATOM 568 CA LYS A 39 -9.367 13.242 -10.288 1.00 0.00 C ATOM 569 C LYS A 39 -8.850 14.565 -10.844 1.00 0.00 C ATOM 570 O LYS A 39 -9.232 15.646 -10.395 1.00 0.00 O ATOM 571 CB LYS A 39 -10.710 12.895 -10.934 1.00 0.00 C ATOM 572 CG LYS A 39 -11.264 11.549 -10.499 1.00 0.00 C ATOM 573 CD LYS A 39 -10.568 10.402 -11.213 1.00 0.00 C ATOM 574 CE LYS A 39 -11.416 9.140 -11.197 1.00 0.00 C ATOM 575 NZ LYS A 39 -11.194 8.338 -9.962 1.00 0.00 N ATOM 0 H LYS A 39 -10.441 13.549 -8.515 1.00 0.00 H new ATOM 0 HA LYS A 39 -8.644 12.461 -10.525 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -11.433 13.673 -10.689 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -10.594 12.898 -12.018 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -11.142 11.435 -9.422 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -12.334 11.511 -10.705 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -10.358 10.688 -12.244 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -9.609 10.203 -10.735 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -12.470 9.410 -11.270 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -11.181 8.533 -12.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -11.790 7.486 -9.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -10.194 8.059 -9.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -11.443 8.908 -9.128 1.00 0.00 H new ATOM 589 N PRO A 40 -7.962 14.481 -11.845 1.00 0.00 N ATOM 590 CA PRO A 40 -7.376 15.662 -12.485 1.00 0.00 C ATOM 591 C PRO A 40 -8.392 16.433 -13.321 1.00 0.00 C ATOM 592 O PRO A 40 -9.596 16.196 -13.225 1.00 0.00 O ATOM 593 CB PRO A 40 -6.283 15.075 -13.382 1.00 0.00 C ATOM 594 CG PRO A 40 -6.732 13.682 -13.663 1.00 0.00 C ATOM 595 CD PRO A 40 -7.462 13.226 -12.431 1.00 0.00 C ATOM 0 HA PRO A 40 -7.006 16.380 -11.753 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -6.175 15.649 -14.302 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -5.314 15.086 -12.884 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -7.383 13.651 -14.537 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -5.882 13.033 -13.876 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -8.277 12.545 -12.676 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -6.800 12.698 -11.744 1.00 0.00 H new ATOM 603 N SER A 41 -7.899 17.356 -14.140 1.00 0.00 N ATOM 604 CA SER A 41 -8.766 18.165 -14.990 1.00 0.00 C ATOM 605 C SER A 41 -9.874 18.819 -14.171 1.00 0.00 C ATOM 606 O SER A 41 -11.040 18.809 -14.564 1.00 0.00 O ATOM 607 CB SER A 41 -9.375 17.304 -16.099 1.00 0.00 C ATOM 608 OG SER A 41 -8.514 17.234 -17.222 1.00 0.00 O ATOM 0 H SER A 41 -6.905 17.563 -14.233 1.00 0.00 H new ATOM 0 HA SER A 41 -8.160 18.951 -15.441 1.00 0.00 H new ATOM 0 HB2 SER A 41 -9.566 16.300 -15.720 1.00 0.00 H new ATOM 0 HB3 SER A 41 -10.337 17.720 -16.400 1.00 0.00 H new ATOM 0 HG SER A 41 -8.925 16.677 -17.915 1.00 0.00 H new ATOM 614 N GLY A 42 -9.500 19.387 -13.028 1.00 0.00 N ATOM 615 CA GLY A 42 -10.473 20.037 -12.171 1.00 0.00 C ATOM 616 C GLY A 42 -11.658 19.145 -11.856 1.00 0.00 C ATOM 617 O GLY A 42 -11.704 17.978 -12.246 1.00 0.00 O ATOM 0 H GLY A 42 -8.541 19.408 -12.681 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -9.990 20.336 -11.241 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -10.826 20.948 -12.654 1.00 0.00 H new ATOM 621 N PRO A 43 -12.643 19.696 -11.132 1.00 0.00 N ATOM 622 CA PRO A 43 -13.850 18.959 -10.747 1.00 0.00 C ATOM 623 C PRO A 43 -14.756 18.668 -11.939 1.00 0.00 C ATOM 624 O PRO A 43 -14.386 18.915 -13.087 1.00 0.00 O ATOM 625 CB PRO A 43 -14.546 19.905 -9.766 1.00 0.00 C ATOM 626 CG PRO A 43 -14.064 21.263 -10.143 1.00 0.00 C ATOM 627 CD PRO A 43 -12.655 21.082 -10.633 1.00 0.00 C ATOM 0 HA PRO A 43 -13.614 17.983 -10.324 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -15.630 19.833 -9.848 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -14.288 19.666 -8.734 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -14.694 21.699 -10.919 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -14.096 21.939 -9.289 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -12.409 21.795 -11.420 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.929 21.227 -9.833 1.00 0.00 H new ATOM 635 N SER A 44 -15.944 18.143 -11.660 1.00 0.00 N ATOM 636 CA SER A 44 -16.902 17.815 -12.710 1.00 0.00 C ATOM 637 C SER A 44 -17.308 19.066 -13.483 1.00 0.00 C ATOM 638 O SER A 44 -17.975 19.951 -12.948 1.00 0.00 O ATOM 639 CB SER A 44 -18.141 17.148 -12.109 1.00 0.00 C ATOM 640 OG SER A 44 -18.725 17.963 -11.108 1.00 0.00 O ATOM 0 H SER A 44 -16.267 17.935 -10.715 1.00 0.00 H new ATOM 0 HA SER A 44 -16.424 17.121 -13.401 1.00 0.00 H new ATOM 0 HB2 SER A 44 -18.870 16.954 -12.895 1.00 0.00 H new ATOM 0 HB3 SER A 44 -17.867 16.183 -11.683 1.00 0.00 H new ATOM 0 HG SER A 44 -18.546 18.906 -11.308 1.00 0.00 H new ATOM 646 N SER A 45 -16.902 19.130 -14.747 1.00 0.00 N ATOM 647 CA SER A 45 -17.220 20.273 -15.595 1.00 0.00 C ATOM 648 C SER A 45 -18.137 19.860 -16.742 1.00 0.00 C ATOM 649 O SER A 45 -17.956 20.288 -17.881 1.00 0.00 O ATOM 650 CB SER A 45 -15.937 20.895 -16.151 1.00 0.00 C ATOM 651 OG SER A 45 -15.209 21.559 -15.133 1.00 0.00 O ATOM 0 H SER A 45 -16.352 18.404 -15.206 1.00 0.00 H new ATOM 0 HA SER A 45 -17.740 21.013 -14.986 1.00 0.00 H new ATOM 0 HB2 SER A 45 -15.317 20.118 -16.598 1.00 0.00 H new ATOM 0 HB3 SER A 45 -16.185 21.600 -16.944 1.00 0.00 H new ATOM 0 HG SER A 45 -14.393 21.946 -15.514 1.00 0.00 H new ATOM 657 N GLY A 46 -19.124 19.025 -16.431 1.00 0.00 N ATOM 658 CA GLY A 46 -20.055 18.567 -17.446 1.00 0.00 C ATOM 659 C GLY A 46 -21.137 17.671 -16.877 1.00 0.00 C ATOM 660 O GLY A 46 -21.738 18.027 -15.864 1.00 0.00 O ATOM 0 H GLY A 46 -19.295 18.658 -15.495 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -20.517 19.429 -17.927 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -19.509 18.026 -18.219 1.00 0.00 H new TER 664 GLY A 46 HETATM 665 ZN ZN A 201 2.753 3.521 -2.497 1.00 0.00 ZN