USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 290 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 Single : A 1 HIS :FLIP no HD1:sc= 0.00149 F(o=-0.89,f=0.0015) USER MOD Single : A 1 HIS N :NH3+ 168:sc= -0.0318 (180deg=-0.0989) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 102:sc= 1.29 USER MOD Single : A 8 SER OG : rot -43:sc= 0.135 USER MOD Single : A 11 SER OG : rot -27:sc= 0.0247 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 14 MET CE :methyl -143:sc= -0.179 (180deg=-0.665) USER MOD Single : A 27 LYS NZ :NH3+ 143:sc= 1.24 (180deg=1.08) USER MOD Single : A 31 HIS : no HE2:sc= -0.0299 X(o=-0.03,f=-0.14) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=-0.0044) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 13.835 7.655 9.027 1.00 0.00 N ATOM 2 CA HIS A 1 15.104 8.360 8.942 1.00 0.00 C ATOM 3 C HIS A 1 15.296 8.912 7.554 1.00 0.00 C ATOM 4 O HIS A 1 14.670 8.433 6.598 1.00 0.00 O ATOM 5 CB HIS A 1 16.284 7.443 9.301 1.00 0.00 C ATOM 6 CG HIS A 1 16.329 7.023 10.738 1.00 0.00 C ATOM 7 ND1 HIS A 1 15.485 6.248 11.438 1.00 0.00 N flip ATOM 8 CD2 HIS A 1 17.328 7.381 11.613 1.00 0.00 C flip ATOM 9 CE1 HIS A 1 15.949 6.118 12.744 1.00 0.00 C flip ATOM 10 NE2 HIS A 1 17.066 6.825 12.792 1.00 0.00 N flip ATOM 0 H1 HIS A 1 13.800 7.109 9.912 1.00 0.00 H new ATOM 0 H2 HIS A 1 13.054 8.342 9.013 1.00 0.00 H new ATOM 0 H3 HIS A 1 13.742 7.009 8.218 1.00 0.00 H new ATOM 0 HA HIS A 1 15.078 9.178 9.662 1.00 0.00 H new ATOM 0 HB2 HIS A 1 16.238 6.551 8.676 1.00 0.00 H new ATOM 0 HB3 HIS A 1 17.214 7.956 9.056 1.00 0.00 H new ATOM 0 HD2 HIS A 1 18.178 8.006 11.382 1.00 0.00 H new ATOM 0 HE1 HIS A 1 15.494 5.559 13.548 1.00 0.00 H new ATOM 0 HE2 HIS A 1 17.649 6.930 13.623 1.00 0.00 H new ATOM 18 N GLY A 2 16.129 9.911 7.451 1.00 0.00 N ATOM 19 CA GLY A 2 16.438 10.510 6.192 1.00 0.00 C ATOM 20 C GLY A 2 15.459 11.590 5.809 1.00 0.00 C ATOM 21 O GLY A 2 14.341 11.670 6.345 1.00 0.00 O ATOM 0 H GLY A 2 16.612 10.331 8.245 1.00 0.00 H new ATOM 0 HA2 GLY A 2 17.442 10.932 6.231 1.00 0.00 H new ATOM 0 HA3 GLY A 2 16.445 9.741 5.420 1.00 0.00 H new ATOM 25 N GLU A 3 15.874 12.432 4.918 1.00 0.00 N ATOM 26 CA GLU A 3 15.037 13.482 4.391 1.00 0.00 C ATOM 27 C GLU A 3 15.015 13.368 2.869 1.00 0.00 C ATOM 28 O GLU A 3 13.989 13.562 2.237 1.00 0.00 O ATOM 29 CB GLU A 3 15.511 14.888 4.866 1.00 0.00 C ATOM 30 CG GLU A 3 16.873 15.372 4.342 1.00 0.00 C ATOM 31 CD GLU A 3 18.034 14.480 4.707 1.00 0.00 C ATOM 32 OE1 GLU A 3 18.247 13.452 4.018 1.00 0.00 O ATOM 33 OE2 GLU A 3 18.743 14.763 5.681 1.00 0.00 O ATOM 0 H GLU A 3 16.815 12.416 4.525 1.00 0.00 H new ATOM 0 HA GLU A 3 14.022 13.366 4.772 1.00 0.00 H new ATOM 0 HB2 GLU A 3 14.756 15.618 4.575 1.00 0.00 H new ATOM 0 HB3 GLU A 3 15.547 14.885 5.955 1.00 0.00 H new ATOM 0 HG2 GLU A 3 16.822 15.456 3.256 1.00 0.00 H new ATOM 0 HG3 GLU A 3 17.063 16.373 4.730 1.00 0.00 H new ATOM 40 N GLY A 4 16.166 13.037 2.307 1.00 0.00 N ATOM 41 CA GLY A 4 16.287 12.773 0.896 1.00 0.00 C ATOM 42 C GLY A 4 16.707 11.348 0.698 1.00 0.00 C ATOM 43 O GLY A 4 17.282 10.969 -0.325 1.00 0.00 O ATOM 0 H GLY A 4 17.041 12.946 2.824 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.336 12.958 0.396 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.018 13.446 0.449 1.00 0.00 H new ATOM 47 N THR A 5 16.443 10.564 1.705 1.00 0.00 N ATOM 48 CA THR A 5 16.740 9.171 1.711 1.00 0.00 C ATOM 49 C THR A 5 15.518 8.449 2.238 1.00 0.00 C ATOM 50 O THR A 5 15.122 8.660 3.385 1.00 0.00 O ATOM 51 CB THR A 5 17.927 8.868 2.643 1.00 0.00 C ATOM 52 OG1 THR A 5 19.023 9.744 2.336 1.00 0.00 O ATOM 53 CG2 THR A 5 18.385 7.421 2.490 1.00 0.00 C ATOM 0 H THR A 5 16.003 10.891 2.565 1.00 0.00 H new ATOM 0 HA THR A 5 17.000 8.848 0.703 1.00 0.00 H new ATOM 0 HB THR A 5 17.600 9.027 3.671 1.00 0.00 H new ATOM 0 HG1 THR A 5 19.775 9.548 2.933 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.225 7.232 3.159 1.00 0.00 H new ATOM 0 HG22 THR A 5 17.563 6.751 2.741 1.00 0.00 H new ATOM 0 HG23 THR A 5 18.695 7.244 1.460 1.00 0.00 H new ATOM 61 N PHE A 6 14.901 7.678 1.403 1.00 0.00 N ATOM 62 CA PHE A 6 13.740 6.928 1.794 1.00 0.00 C ATOM 63 C PHE A 6 14.156 5.693 2.585 1.00 0.00 C ATOM 64 O PHE A 6 14.881 4.827 2.074 1.00 0.00 O ATOM 65 CB PHE A 6 12.933 6.533 0.556 1.00 0.00 C ATOM 66 CG PHE A 6 11.655 5.815 0.855 1.00 0.00 C ATOM 67 CD1 PHE A 6 10.510 6.523 1.152 1.00 0.00 C ATOM 68 CD2 PHE A 6 11.593 4.434 0.823 1.00 0.00 C ATOM 69 CE1 PHE A 6 9.329 5.872 1.414 1.00 0.00 C ATOM 70 CE2 PHE A 6 10.417 3.780 1.088 1.00 0.00 C ATOM 71 CZ PHE A 6 9.282 4.502 1.382 1.00 0.00 C ATOM 0 H PHE A 6 15.182 7.547 0.431 1.00 0.00 H new ATOM 0 HA PHE A 6 13.111 7.548 2.433 1.00 0.00 H new ATOM 0 HB2 PHE A 6 12.705 7.432 -0.016 1.00 0.00 H new ATOM 0 HB3 PHE A 6 13.552 5.899 -0.079 1.00 0.00 H new ATOM 0 HD1 PHE A 6 10.542 7.602 1.179 1.00 0.00 H new ATOM 0 HD2 PHE A 6 12.480 3.865 0.587 1.00 0.00 H new ATOM 0 HE1 PHE A 6 8.439 6.438 1.645 1.00 0.00 H new ATOM 0 HE2 PHE A 6 10.381 2.701 1.066 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.354 3.989 1.588 1.00 0.00 H new ATOM 81 N THR A 7 13.737 5.629 3.818 1.00 0.00 N ATOM 82 CA THR A 7 14.015 4.493 4.645 1.00 0.00 C ATOM 83 C THR A 7 12.767 3.585 4.685 1.00 0.00 C ATOM 84 O THR A 7 11.718 3.953 5.235 1.00 0.00 O ATOM 85 CB THR A 7 14.433 4.945 6.062 1.00 0.00 C ATOM 86 OG1 THR A 7 15.466 5.949 5.938 1.00 0.00 O ATOM 87 CG2 THR A 7 15.003 3.770 6.845 1.00 0.00 C ATOM 0 H THR A 7 13.195 6.362 4.275 1.00 0.00 H new ATOM 0 HA THR A 7 14.848 3.927 4.229 1.00 0.00 H new ATOM 0 HB THR A 7 13.561 5.339 6.583 1.00 0.00 H new ATOM 0 HG1 THR A 7 15.078 6.837 6.083 1.00 0.00 H new ATOM 0 HG21 THR A 7 15.293 4.103 7.841 1.00 0.00 H new ATOM 0 HG22 THR A 7 14.248 2.988 6.929 1.00 0.00 H new ATOM 0 HG23 THR A 7 15.876 3.376 6.325 1.00 0.00 H new ATOM 95 N SER A 8 12.890 2.437 4.076 1.00 0.00 N ATOM 96 CA SER A 8 11.809 1.498 3.896 1.00 0.00 C ATOM 97 C SER A 8 11.525 0.727 5.192 1.00 0.00 C ATOM 98 O SER A 8 12.455 0.369 5.910 1.00 0.00 O ATOM 99 CB SER A 8 12.241 0.529 2.808 1.00 0.00 C ATOM 100 OG SER A 8 12.869 1.246 1.741 1.00 0.00 O ATOM 0 H SER A 8 13.773 2.116 3.678 1.00 0.00 H new ATOM 0 HA SER A 8 10.895 2.025 3.623 1.00 0.00 H new ATOM 0 HB2 SER A 8 12.931 -0.208 3.218 1.00 0.00 H new ATOM 0 HB3 SER A 8 11.377 -0.018 2.431 1.00 0.00 H new ATOM 0 HG SER A 8 12.352 2.054 1.541 1.00 0.00 H new ATOM 106 N ASP A 9 10.235 0.535 5.504 1.00 0.00 N ATOM 107 CA ASP A 9 9.763 -0.270 6.684 1.00 0.00 C ATOM 108 C ASP A 9 10.143 0.393 8.017 1.00 0.00 C ATOM 109 O ASP A 9 9.981 -0.170 9.092 1.00 0.00 O ATOM 110 CB ASP A 9 10.293 -1.732 6.606 1.00 0.00 C ATOM 111 CG ASP A 9 9.718 -2.664 7.676 1.00 0.00 C ATOM 112 OD1 ASP A 9 8.501 -2.935 7.645 1.00 0.00 O ATOM 113 OD2 ASP A 9 10.476 -3.136 8.572 1.00 0.00 O ATOM 0 H ASP A 9 9.471 0.928 4.954 1.00 0.00 H new ATOM 0 HA ASP A 9 8.674 -0.303 6.644 1.00 0.00 H new ATOM 0 HB2 ASP A 9 10.061 -2.139 5.622 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.379 -1.719 6.697 1.00 0.00 H new ATOM 118 N LEU A 10 10.553 1.634 7.941 1.00 0.00 N ATOM 119 CA LEU A 10 10.993 2.357 9.122 1.00 0.00 C ATOM 120 C LEU A 10 9.786 2.741 9.948 1.00 0.00 C ATOM 121 O LEU A 10 9.773 2.569 11.163 1.00 0.00 O ATOM 122 CB LEU A 10 11.839 3.597 8.709 1.00 0.00 C ATOM 123 CG LEU A 10 12.558 4.417 9.822 1.00 0.00 C ATOM 124 CD1 LEU A 10 11.596 5.269 10.644 1.00 0.00 C ATOM 125 CD2 LEU A 10 13.356 3.494 10.731 1.00 0.00 C ATOM 0 H LEU A 10 10.594 2.171 7.075 1.00 0.00 H new ATOM 0 HA LEU A 10 11.634 1.722 9.733 1.00 0.00 H new ATOM 0 HB2 LEU A 10 12.599 3.259 8.005 1.00 0.00 H new ATOM 0 HB3 LEU A 10 11.183 4.279 8.167 1.00 0.00 H new ATOM 0 HG LEU A 10 13.237 5.104 9.317 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.154 5.817 11.403 1.00 0.00 H new ATOM 0 HD12 LEU A 10 11.084 5.974 9.989 1.00 0.00 H new ATOM 0 HD13 LEU A 10 10.862 4.625 11.128 1.00 0.00 H new ATOM 0 HD21 LEU A 10 13.852 4.083 11.503 1.00 0.00 H new ATOM 0 HD22 LEU A 10 12.684 2.774 11.199 1.00 0.00 H new ATOM 0 HD23 LEU A 10 14.104 2.962 10.143 1.00 0.00 H new ATOM 137 N SER A 11 8.760 3.213 9.291 1.00 0.00 N ATOM 138 CA SER A 11 7.549 3.536 9.985 1.00 0.00 C ATOM 139 C SER A 11 6.621 2.328 9.914 1.00 0.00 C ATOM 140 O SER A 11 5.619 2.253 10.622 1.00 0.00 O ATOM 141 CB SER A 11 6.891 4.802 9.393 1.00 0.00 C ATOM 142 OG SER A 11 5.809 5.260 10.209 1.00 0.00 O ATOM 0 H SER A 11 8.741 3.380 8.285 1.00 0.00 H new ATOM 0 HA SER A 11 7.765 3.762 11.029 1.00 0.00 H new ATOM 0 HB2 SER A 11 7.637 5.591 9.299 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.526 4.588 8.389 1.00 0.00 H new ATOM 0 HG SER A 11 5.426 4.503 10.700 1.00 0.00 H new ATOM 148 N LYS A 12 6.993 1.374 9.037 1.00 0.00 N ATOM 149 CA LYS A 12 6.277 0.114 8.830 1.00 0.00 C ATOM 150 C LYS A 12 4.821 0.392 8.417 1.00 0.00 C ATOM 151 O LYS A 12 3.872 -0.327 8.745 1.00 0.00 O ATOM 152 CB LYS A 12 6.392 -0.732 10.086 1.00 0.00 C ATOM 153 CG LYS A 12 5.887 -2.145 9.947 1.00 0.00 C ATOM 154 CD LYS A 12 6.032 -2.866 11.242 1.00 0.00 C ATOM 155 CE LYS A 12 5.490 -4.279 11.144 1.00 0.00 C ATOM 156 NZ LYS A 12 5.605 -5.020 12.410 1.00 0.00 N ATOM 0 H LYS A 12 7.818 1.467 8.444 1.00 0.00 H new ATOM 0 HA LYS A 12 6.723 -0.452 8.012 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.438 -0.764 10.391 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.841 -0.242 10.889 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.841 -2.138 9.640 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.444 -2.664 9.167 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.083 -2.895 11.530 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.502 -2.324 12.025 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.443 -4.242 10.843 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.027 -4.817 10.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.220 -5.978 12.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.606 -5.081 12.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.070 -4.525 13.152 1.00 0.00 H new ATOM 170 N GLN A 13 4.692 1.430 7.672 1.00 0.00 N ATOM 171 CA GLN A 13 3.438 1.861 7.130 1.00 0.00 C ATOM 172 C GLN A 13 3.337 1.345 5.711 1.00 0.00 C ATOM 173 O GLN A 13 4.356 0.925 5.122 1.00 0.00 O ATOM 174 CB GLN A 13 3.362 3.389 7.130 1.00 0.00 C ATOM 175 CG GLN A 13 4.437 4.056 6.277 1.00 0.00 C ATOM 176 CD GLN A 13 4.339 5.556 6.278 1.00 0.00 C ATOM 177 OE1 GLN A 13 3.255 6.124 6.412 1.00 0.00 O ATOM 178 NE2 GLN A 13 5.450 6.212 6.121 1.00 0.00 N ATOM 0 H GLN A 13 5.476 2.027 7.410 1.00 0.00 H new ATOM 0 HA GLN A 13 2.617 1.475 7.735 1.00 0.00 H new ATOM 0 HB2 GLN A 13 2.381 3.695 6.767 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.449 3.748 8.155 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.420 3.761 6.645 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.358 3.693 5.252 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.330 5.707 6.013 1.00 0.00 H new ATOM 0 HE22 GLN A 13 5.442 7.232 6.106 1.00 0.00 H new ATOM 187 N MET A 14 2.163 1.375 5.161 1.00 0.00 N ATOM 188 CA MET A 14 1.986 0.947 3.812 1.00 0.00 C ATOM 189 C MET A 14 1.993 2.153 2.898 1.00 0.00 C ATOM 190 O MET A 14 1.274 3.123 3.132 1.00 0.00 O ATOM 191 CB MET A 14 0.700 0.103 3.636 1.00 0.00 C ATOM 192 CG MET A 14 -0.618 0.838 3.826 1.00 0.00 C ATOM 193 SD MET A 14 -2.046 -0.272 3.810 1.00 0.00 S ATOM 194 CE MET A 14 -1.854 -1.065 2.218 1.00 0.00 C ATOM 0 H MET A 14 1.313 1.692 5.627 1.00 0.00 H new ATOM 0 HA MET A 14 2.816 0.294 3.542 1.00 0.00 H new ATOM 0 HB2 MET A 14 0.709 -0.331 2.636 1.00 0.00 H new ATOM 0 HB3 MET A 14 0.735 -0.726 4.343 1.00 0.00 H new ATOM 0 HG2 MET A 14 -0.594 1.379 4.772 1.00 0.00 H new ATOM 0 HG3 MET A 14 -0.732 1.581 3.037 1.00 0.00 H new ATOM 0 HE1 MET A 14 -2.835 -1.224 1.770 1.00 0.00 H new ATOM 0 HE2 MET A 14 -1.255 -0.430 1.565 1.00 0.00 H new ATOM 0 HE3 MET A 14 -1.355 -2.025 2.348 1.00 0.00 H new ATOM 204 N GLU A 15 2.835 2.114 1.908 1.00 0.00 N ATOM 205 CA GLU A 15 2.912 3.165 0.927 1.00 0.00 C ATOM 206 C GLU A 15 1.840 2.901 -0.107 1.00 0.00 C ATOM 207 O GLU A 15 2.057 2.156 -1.053 1.00 0.00 O ATOM 208 CB GLU A 15 4.289 3.165 0.253 1.00 0.00 C ATOM 209 CG GLU A 15 5.467 3.440 1.177 1.00 0.00 C ATOM 210 CD GLU A 15 5.523 4.867 1.661 1.00 0.00 C ATOM 211 OE1 GLU A 15 5.798 5.757 0.839 1.00 0.00 O ATOM 212 OE2 GLU A 15 5.333 5.120 2.867 1.00 0.00 O ATOM 0 H GLU A 15 3.493 1.350 1.754 1.00 0.00 H new ATOM 0 HA GLU A 15 2.766 4.136 1.401 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.441 2.197 -0.224 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.287 3.914 -0.539 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.409 2.774 2.038 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.394 3.204 0.654 1.00 0.00 H new ATOM 219 N GLU A 16 0.677 3.433 0.104 1.00 0.00 N ATOM 220 CA GLU A 16 -0.414 3.174 -0.785 1.00 0.00 C ATOM 221 C GLU A 16 -0.894 4.451 -1.480 1.00 0.00 C ATOM 222 O GLU A 16 -0.466 4.759 -2.598 1.00 0.00 O ATOM 223 CB GLU A 16 -1.527 2.450 -0.036 1.00 0.00 C ATOM 224 CG GLU A 16 -2.760 2.184 -0.851 1.00 0.00 C ATOM 225 CD GLU A 16 -3.792 1.441 -0.084 1.00 0.00 C ATOM 226 OE1 GLU A 16 -4.581 2.085 0.647 1.00 0.00 O ATOM 227 OE2 GLU A 16 -3.830 0.201 -0.177 1.00 0.00 O ATOM 0 H GLU A 16 0.457 4.051 0.885 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.072 2.518 -1.585 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.140 1.500 0.334 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.805 3.042 0.836 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.177 3.131 -1.195 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.490 1.613 -1.740 1.00 0.00 H new ATOM 234 N GLU A 17 -1.727 5.217 -0.825 1.00 0.00 N ATOM 235 CA GLU A 17 -2.210 6.407 -1.363 1.00 0.00 C ATOM 236 C GLU A 17 -1.850 7.500 -0.430 1.00 0.00 C ATOM 237 O GLU A 17 -1.416 7.259 0.678 1.00 0.00 O ATOM 238 CB GLU A 17 -3.714 6.358 -1.645 1.00 0.00 C ATOM 239 CG GLU A 17 -4.098 5.307 -2.673 1.00 0.00 C ATOM 240 CD GLU A 17 -5.544 5.344 -3.058 1.00 0.00 C ATOM 241 OE1 GLU A 17 -6.427 5.080 -2.199 1.00 0.00 O ATOM 242 OE2 GLU A 17 -5.835 5.590 -4.238 1.00 0.00 O ATOM 0 H GLU A 17 -2.078 5.006 0.109 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.751 6.581 -2.336 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.245 6.157 -0.714 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.043 7.336 -1.995 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.489 5.446 -3.567 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.862 4.320 -2.276 1.00 0.00 H new ATOM 249 N ALA A 18 -1.977 8.669 -0.925 1.00 0.00 N ATOM 250 CA ALA A 18 -1.545 9.947 -0.296 1.00 0.00 C ATOM 251 C ALA A 18 -0.013 10.017 -0.170 1.00 0.00 C ATOM 252 O ALA A 18 0.536 10.998 0.295 1.00 0.00 O ATOM 253 CB ALA A 18 -2.197 10.160 1.066 1.00 0.00 C ATOM 0 H ALA A 18 -2.408 8.817 -1.838 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.876 10.750 -0.955 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.854 11.104 1.490 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.281 10.186 0.951 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.923 9.342 1.733 1.00 0.00 H new ATOM 259 N VAL A 19 0.654 9.003 -0.705 1.00 0.00 N ATOM 260 CA VAL A 19 2.106 8.970 -0.810 1.00 0.00 C ATOM 261 C VAL A 19 2.456 9.224 -2.251 1.00 0.00 C ATOM 262 O VAL A 19 3.606 9.390 -2.631 1.00 0.00 O ATOM 263 CB VAL A 19 2.703 7.608 -0.359 1.00 0.00 C ATOM 264 CG1 VAL A 19 2.416 7.361 1.107 1.00 0.00 C ATOM 265 CG2 VAL A 19 2.176 6.458 -1.208 1.00 0.00 C ATOM 0 H VAL A 19 0.197 8.172 -1.082 1.00 0.00 H new ATOM 0 HA VAL A 19 2.527 9.729 -0.150 1.00 0.00 H new ATOM 0 HB VAL A 19 3.783 7.657 -0.501 1.00 0.00 H new ATOM 0 HG11 VAL A 19 2.842 6.403 1.405 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.861 8.157 1.704 1.00 0.00 H new ATOM 0 HG13 VAL A 19 1.338 7.345 1.269 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.615 5.521 -0.864 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.091 6.406 -1.117 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.445 6.623 -2.251 1.00 0.00 H new ATOM 275 N ARG A 20 1.400 9.273 -3.034 1.00 0.00 N ATOM 276 CA ARG A 20 1.454 9.485 -4.452 1.00 0.00 C ATOM 277 C ARG A 20 1.561 10.983 -4.718 1.00 0.00 C ATOM 278 O ARG A 20 2.071 11.410 -5.735 1.00 0.00 O ATOM 279 CB ARG A 20 0.161 8.930 -5.079 1.00 0.00 C ATOM 280 CG ARG A 20 -0.110 7.443 -4.814 1.00 0.00 C ATOM 281 CD ARG A 20 0.948 6.537 -5.422 1.00 0.00 C ATOM 282 NE ARG A 20 0.710 5.118 -5.105 1.00 0.00 N ATOM 283 CZ ARG A 20 1.371 4.082 -5.646 1.00 0.00 C ATOM 284 NH1 ARG A 20 2.321 4.298 -6.551 1.00 0.00 N ATOM 285 NH2 ARG A 20 1.072 2.837 -5.280 1.00 0.00 N ATOM 0 H ARG A 20 0.449 9.162 -2.681 1.00 0.00 H new ATOM 0 HA ARG A 20 2.316 8.979 -4.887 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.683 9.509 -4.704 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.202 9.089 -6.157 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.155 7.272 -3.738 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.086 7.178 -5.220 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.960 6.669 -6.504 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.931 6.830 -5.054 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.015 4.906 -4.420 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.548 5.251 -6.835 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.823 3.511 -6.962 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.341 2.670 -4.589 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.574 2.050 -5.691 1.00 0.00 H new ATOM 299 N CYS A 21 1.015 11.774 -3.801 1.00 0.00 N ATOM 300 CA CYS A 21 1.060 13.221 -3.911 1.00 0.00 C ATOM 301 C CYS A 21 2.044 13.819 -2.918 1.00 0.00 C ATOM 302 O CYS A 21 2.263 15.010 -2.907 1.00 0.00 O ATOM 303 CB CYS A 21 -0.308 13.819 -3.655 1.00 0.00 C ATOM 304 SG CYS A 21 -0.796 13.934 -1.930 1.00 0.00 S ATOM 0 H CYS A 21 0.534 11.431 -2.969 1.00 0.00 H new ATOM 0 HA CYS A 21 1.384 13.456 -4.925 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.334 14.819 -4.089 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.050 13.222 -4.185 1.00 0.00 H new ATOM 309 N PHE A 22 2.608 12.975 -2.094 1.00 0.00 N ATOM 310 CA PHE A 22 3.414 13.384 -0.940 1.00 0.00 C ATOM 311 C PHE A 22 4.593 14.286 -1.334 1.00 0.00 C ATOM 312 O PHE A 22 4.646 15.460 -0.948 1.00 0.00 O ATOM 313 CB PHE A 22 3.896 12.134 -0.205 1.00 0.00 C ATOM 314 CG PHE A 22 4.489 12.375 1.145 1.00 0.00 C ATOM 315 CD1 PHE A 22 3.673 12.360 2.257 1.00 0.00 C ATOM 316 CD2 PHE A 22 5.847 12.603 1.312 1.00 0.00 C ATOM 317 CE1 PHE A 22 4.181 12.569 3.511 1.00 0.00 C ATOM 318 CE2 PHE A 22 6.370 12.816 2.570 1.00 0.00 C ATOM 319 CZ PHE A 22 5.536 12.800 3.672 1.00 0.00 C ATOM 0 H PHE A 22 2.527 11.963 -2.195 1.00 0.00 H new ATOM 0 HA PHE A 22 2.788 13.983 -0.279 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.055 11.449 -0.097 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.638 11.632 -0.825 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.615 12.180 2.136 1.00 0.00 H new ATOM 0 HD2 PHE A 22 6.499 12.614 0.451 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.527 12.554 4.371 1.00 0.00 H new ATOM 0 HE2 PHE A 22 7.428 12.995 2.694 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.942 12.968 4.659 1.00 0.00 H new ATOM 329 N ILE A 23 5.490 13.764 -2.146 1.00 0.00 N ATOM 330 CA ILE A 23 6.673 14.508 -2.561 1.00 0.00 C ATOM 331 C ILE A 23 6.250 15.586 -3.543 1.00 0.00 C ATOM 332 O ILE A 23 6.852 16.657 -3.633 1.00 0.00 O ATOM 333 CB ILE A 23 7.798 13.605 -3.196 1.00 0.00 C ATOM 334 CG1 ILE A 23 8.260 12.494 -2.241 1.00 0.00 C ATOM 335 CG2 ILE A 23 9.009 14.442 -3.583 1.00 0.00 C ATOM 336 CD1 ILE A 23 7.339 11.301 -2.110 1.00 0.00 C ATOM 0 H ILE A 23 5.426 12.824 -2.536 1.00 0.00 H new ATOM 0 HA ILE A 23 7.114 14.945 -1.665 1.00 0.00 H new ATOM 0 HB ILE A 23 7.358 13.146 -4.081 1.00 0.00 H new ATOM 0 HG12 ILE A 23 9.235 12.139 -2.574 1.00 0.00 H new ATOM 0 HG13 ILE A 23 8.400 12.929 -1.251 1.00 0.00 H new ATOM 0 HG21 ILE A 23 9.772 13.798 -4.019 1.00 0.00 H new ATOM 0 HG22 ILE A 23 8.712 15.197 -4.311 1.00 0.00 H new ATOM 0 HG23 ILE A 23 9.411 14.932 -2.696 1.00 0.00 H new ATOM 0 HD11 ILE A 23 7.769 10.584 -1.411 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.368 11.630 -1.741 1.00 0.00 H new ATOM 0 HD13 ILE A 23 7.216 10.828 -3.084 1.00 0.00 H new ATOM 348 N GLU A 24 5.174 15.300 -4.241 1.00 0.00 N ATOM 349 CA GLU A 24 4.574 16.240 -5.185 1.00 0.00 C ATOM 350 C GLU A 24 4.186 17.516 -4.437 1.00 0.00 C ATOM 351 O GLU A 24 4.442 18.625 -4.889 1.00 0.00 O ATOM 352 CB GLU A 24 3.319 15.640 -5.823 1.00 0.00 C ATOM 353 CG GLU A 24 3.508 14.267 -6.415 1.00 0.00 C ATOM 354 CD GLU A 24 4.518 14.249 -7.539 1.00 0.00 C ATOM 355 OE1 GLU A 24 5.729 14.063 -7.289 1.00 0.00 O ATOM 356 OE2 GLU A 24 4.116 14.428 -8.698 1.00 0.00 O ATOM 0 H GLU A 24 4.683 14.409 -4.176 1.00 0.00 H new ATOM 0 HA GLU A 24 5.298 16.459 -5.970 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.533 15.591 -5.069 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.969 16.313 -6.606 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.830 13.580 -5.632 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.551 13.901 -6.787 1.00 0.00 H new ATOM 363 N CYS A 25 3.604 17.322 -3.276 1.00 0.00 N ATOM 364 CA CYS A 25 3.155 18.404 -2.408 1.00 0.00 C ATOM 365 C CYS A 25 4.336 19.117 -1.786 1.00 0.00 C ATOM 366 O CYS A 25 4.296 20.324 -1.582 1.00 0.00 O ATOM 367 CB CYS A 25 2.216 17.866 -1.326 1.00 0.00 C ATOM 368 SG CYS A 25 1.543 19.136 -0.197 1.00 0.00 S ATOM 0 H CYS A 25 3.423 16.393 -2.895 1.00 0.00 H new ATOM 0 HA CYS A 25 2.605 19.125 -3.013 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.385 17.351 -1.809 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.752 17.122 -0.736 1.00 0.00 H new ATOM 373 N LEU A 26 5.404 18.373 -1.524 1.00 0.00 N ATOM 374 CA LEU A 26 6.628 18.951 -0.983 1.00 0.00 C ATOM 375 C LEU A 26 7.250 19.897 -2.011 1.00 0.00 C ATOM 376 O LEU A 26 7.947 20.844 -1.668 1.00 0.00 O ATOM 377 CB LEU A 26 7.624 17.852 -0.586 1.00 0.00 C ATOM 378 CG LEU A 26 7.148 16.850 0.480 1.00 0.00 C ATOM 379 CD1 LEU A 26 8.232 15.827 0.776 1.00 0.00 C ATOM 380 CD2 LEU A 26 6.726 17.564 1.759 1.00 0.00 C ATOM 0 H LEU A 26 5.447 17.366 -1.678 1.00 0.00 H new ATOM 0 HA LEU A 26 6.381 19.516 -0.084 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.893 17.294 -1.483 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.534 18.330 -0.223 1.00 0.00 H new ATOM 0 HG LEU A 26 6.277 16.329 0.082 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.876 15.128 1.532 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.477 15.282 -0.136 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.122 16.337 1.144 1.00 0.00 H new ATOM 0 HD21 LEU A 26 6.395 16.830 2.493 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.572 18.122 2.160 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.909 18.251 1.539 1.00 0.00 H new ATOM 392 N LYS A 27 6.980 19.624 -3.272 1.00 0.00 N ATOM 393 CA LYS A 27 7.409 20.492 -4.350 1.00 0.00 C ATOM 394 C LYS A 27 6.404 21.634 -4.515 1.00 0.00 C ATOM 395 O LYS A 27 6.779 22.807 -4.544 1.00 0.00 O ATOM 396 CB LYS A 27 7.558 19.696 -5.653 1.00 0.00 C ATOM 397 CG LYS A 27 8.695 18.675 -5.622 1.00 0.00 C ATOM 398 CD LYS A 27 8.719 17.787 -6.866 1.00 0.00 C ATOM 399 CE LYS A 27 7.498 16.882 -6.920 1.00 0.00 C ATOM 400 NZ LYS A 27 7.531 15.937 -8.053 1.00 0.00 N ATOM 0 H LYS A 27 6.461 18.801 -3.577 1.00 0.00 H new ATOM 0 HA LYS A 27 8.384 20.915 -4.107 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.622 19.178 -5.861 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.728 20.391 -6.476 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.647 19.199 -5.535 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.593 18.050 -4.735 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.753 18.410 -7.760 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.625 17.180 -6.866 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.427 16.321 -5.988 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.600 17.496 -6.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.127 15.026 -7.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.975 16.322 -8.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.515 15.796 -8.359 1.00 0.00 H new ATOM 414 N GLY A 28 5.141 21.285 -4.628 1.00 0.00 N ATOM 415 CA GLY A 28 4.098 22.278 -4.722 1.00 0.00 C ATOM 416 C GLY A 28 3.010 21.871 -5.666 1.00 0.00 C ATOM 417 O GLY A 28 3.089 22.148 -6.873 1.00 0.00 O ATOM 0 H GLY A 28 4.813 20.320 -4.657 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.673 22.450 -3.733 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.528 23.223 -5.053 1.00 0.00 H new ATOM 421 N ILE A 29 1.995 21.222 -5.139 1.00 0.00 N ATOM 422 CA ILE A 29 0.880 20.801 -5.893 1.00 0.00 C ATOM 423 C ILE A 29 -0.350 21.032 -5.056 1.00 0.00 C ATOM 424 O ILE A 29 -0.469 20.541 -3.926 1.00 0.00 O ATOM 425 CB ILE A 29 0.958 19.308 -6.453 1.00 0.00 C ATOM 426 CG1 ILE A 29 0.933 18.193 -5.378 1.00 0.00 C ATOM 427 CG2 ILE A 29 2.132 19.108 -7.395 1.00 0.00 C ATOM 428 CD1 ILE A 29 -0.451 17.756 -4.930 1.00 0.00 C ATOM 0 H ILE A 29 1.940 20.977 -4.151 1.00 0.00 H new ATOM 0 HA ILE A 29 0.852 21.397 -6.805 1.00 0.00 H new ATOM 0 HB ILE A 29 0.028 19.198 -7.010 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.463 17.323 -5.767 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.487 18.539 -4.506 1.00 0.00 H new ATOM 0 HG21 ILE A 29 2.143 18.077 -7.749 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.035 19.783 -8.245 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.062 19.320 -6.867 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.359 16.973 -4.177 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.982 18.608 -4.505 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.007 17.373 -5.786 1.00 0.00 H new ATOM 440 N GLY A 30 -1.172 21.847 -5.534 1.00 0.00 N ATOM 441 CA GLY A 30 -2.427 22.090 -4.874 1.00 0.00 C ATOM 442 C GLY A 30 -3.491 21.118 -5.333 1.00 0.00 C ATOM 443 O GLY A 30 -4.222 21.403 -6.277 1.00 0.00 O ATOM 0 H GLY A 30 -1.026 22.381 -6.391 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.295 22.004 -3.795 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.754 23.110 -5.075 1.00 0.00 H new ATOM 447 N HIS A 31 -3.567 19.975 -4.640 1.00 0.00 N ATOM 448 CA HIS A 31 -4.555 18.909 -4.891 1.00 0.00 C ATOM 449 C HIS A 31 -4.487 18.368 -6.337 1.00 0.00 C ATOM 450 O HIS A 31 -5.092 18.912 -7.252 1.00 0.00 O ATOM 451 CB HIS A 31 -5.990 19.368 -4.519 1.00 0.00 C ATOM 452 CG HIS A 31 -7.061 18.318 -4.695 1.00 0.00 C ATOM 453 ND1 HIS A 31 -7.942 18.290 -5.753 1.00 0.00 N ATOM 454 CD2 HIS A 31 -7.387 17.257 -3.914 1.00 0.00 C ATOM 455 CE1 HIS A 31 -8.756 17.248 -5.593 1.00 0.00 C ATOM 456 NE2 HIS A 31 -8.462 16.583 -4.485 1.00 0.00 N ATOM 0 H HIS A 31 -2.932 19.757 -3.872 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.293 18.077 -4.237 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -5.992 19.697 -3.480 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.248 20.234 -5.128 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -7.967 18.954 -6.527 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -6.891 16.980 -2.996 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -9.550 16.981 -6.275 1.00 0.00 H new ATOM 464 N LYS A 32 -3.718 17.320 -6.533 1.00 0.00 N ATOM 465 CA LYS A 32 -3.608 16.693 -7.857 1.00 0.00 C ATOM 466 C LYS A 32 -4.237 15.318 -7.871 1.00 0.00 C ATOM 467 O LYS A 32 -4.454 14.735 -8.926 1.00 0.00 O ATOM 468 CB LYS A 32 -2.147 16.603 -8.303 1.00 0.00 C ATOM 469 CG LYS A 32 -1.486 17.943 -8.554 1.00 0.00 C ATOM 470 CD LYS A 32 -2.124 18.683 -9.710 1.00 0.00 C ATOM 471 CE LYS A 32 -1.416 19.995 -9.984 1.00 0.00 C ATOM 472 NZ LYS A 32 -2.035 20.732 -11.100 1.00 0.00 N ATOM 0 H LYS A 32 -3.158 16.877 -5.805 1.00 0.00 H new ATOM 0 HA LYS A 32 -4.150 17.326 -8.559 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.579 16.069 -7.541 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.094 16.009 -9.215 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.551 18.553 -7.653 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.427 17.791 -8.761 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.096 18.059 -10.603 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.174 18.874 -9.487 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.436 20.613 -9.086 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.368 19.801 -10.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.521 21.623 -11.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.993 20.154 -11.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.028 20.940 -10.870 1.00 0.00 H new ATOM 486 N TYR A 33 -4.554 14.821 -6.703 1.00 0.00 N ATOM 487 CA TYR A 33 -5.083 13.488 -6.554 1.00 0.00 C ATOM 488 C TYR A 33 -6.239 13.566 -5.580 1.00 0.00 C ATOM 489 O TYR A 33 -6.137 14.295 -4.591 1.00 0.00 O ATOM 490 CB TYR A 33 -4.015 12.533 -5.977 1.00 0.00 C ATOM 491 CG TYR A 33 -2.734 12.373 -6.789 1.00 0.00 C ATOM 492 CD1 TYR A 33 -1.698 13.291 -6.673 1.00 0.00 C ATOM 493 CD2 TYR A 33 -2.550 11.295 -7.642 1.00 0.00 C ATOM 494 CE1 TYR A 33 -0.528 13.144 -7.370 1.00 0.00 C ATOM 495 CE2 TYR A 33 -1.375 11.143 -8.354 1.00 0.00 C ATOM 496 CZ TYR A 33 -0.365 12.070 -8.208 1.00 0.00 C ATOM 497 OH TYR A 33 0.814 11.918 -8.900 1.00 0.00 O ATOM 0 H TYR A 33 -4.452 15.330 -5.825 1.00 0.00 H new ATOM 0 HA TYR A 33 -5.396 13.107 -7.526 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.746 12.884 -4.981 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.467 11.549 -5.856 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.818 14.141 -6.018 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -3.337 10.563 -7.752 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.263 13.871 -7.260 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -1.249 10.303 -9.021 1.00 0.00 H new ATOM 0 HH TYR A 33 0.769 11.107 -9.448 1.00 0.00 H new ATOM 507 N PRO A 34 -7.318 12.808 -5.813 1.00 0.00 N ATOM 508 CA PRO A 34 -8.535 12.834 -4.963 1.00 0.00 C ATOM 509 C PRO A 34 -8.242 12.455 -3.501 1.00 0.00 C ATOM 510 O PRO A 34 -8.771 13.043 -2.561 1.00 0.00 O ATOM 511 CB PRO A 34 -9.451 11.774 -5.612 1.00 0.00 C ATOM 512 CG PRO A 34 -8.561 10.958 -6.490 1.00 0.00 C ATOM 513 CD PRO A 34 -7.458 11.867 -6.935 1.00 0.00 C ATOM 0 HA PRO A 34 -8.972 13.831 -4.918 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -9.930 11.154 -4.855 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -10.247 12.244 -6.189 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -8.163 10.100 -5.949 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -9.112 10.568 -7.346 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -6.534 11.318 -7.117 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -7.711 12.382 -7.862 1.00 0.00 H new ATOM 521 N PHE A 35 -7.358 11.516 -3.340 1.00 0.00 N ATOM 522 CA PHE A 35 -6.965 10.975 -2.045 1.00 0.00 C ATOM 523 C PHE A 35 -5.748 11.693 -1.489 1.00 0.00 C ATOM 524 O PHE A 35 -5.089 11.211 -0.559 1.00 0.00 O ATOM 525 CB PHE A 35 -6.684 9.484 -2.201 1.00 0.00 C ATOM 526 CG PHE A 35 -5.837 9.190 -3.399 1.00 0.00 C ATOM 527 CD1 PHE A 35 -4.467 9.303 -3.348 1.00 0.00 C ATOM 528 CD2 PHE A 35 -6.432 8.835 -4.588 1.00 0.00 C ATOM 529 CE1 PHE A 35 -3.706 9.067 -4.461 1.00 0.00 C ATOM 530 CE2 PHE A 35 -5.686 8.595 -5.703 1.00 0.00 C ATOM 531 CZ PHE A 35 -4.316 8.713 -5.646 1.00 0.00 C ATOM 0 H PHE A 35 -6.867 11.083 -4.122 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.778 11.127 -1.335 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -6.184 9.115 -1.306 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.628 8.945 -2.284 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -3.987 9.581 -2.421 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.507 8.745 -4.638 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -2.631 9.158 -4.411 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -6.168 8.313 -6.628 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.720 8.529 -6.528 1.00 0.00 H new ATOM 541 N CYS A 36 -5.436 12.819 -2.055 1.00 0.00 N ATOM 542 CA CYS A 36 -4.340 13.587 -1.571 1.00 0.00 C ATOM 543 C CYS A 36 -4.839 14.555 -0.562 1.00 0.00 C ATOM 544 O CYS A 36 -5.750 15.345 -0.851 1.00 0.00 O ATOM 545 CB CYS A 36 -3.634 14.338 -2.670 1.00 0.00 C ATOM 546 SG CYS A 36 -2.247 15.325 -2.057 1.00 0.00 S ATOM 0 H CYS A 36 -5.927 13.223 -2.852 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.620 12.897 -1.131 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.270 13.629 -3.414 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.346 14.992 -3.174 1.00 0.00 H new ATOM 551 N HIS A 37 -4.255 14.524 0.592 1.00 0.00 N ATOM 552 CA HIS A 37 -4.687 15.393 1.661 1.00 0.00 C ATOM 553 C HIS A 37 -3.627 16.386 2.053 1.00 0.00 C ATOM 554 O HIS A 37 -3.821 17.177 2.969 1.00 0.00 O ATOM 555 CB HIS A 37 -5.275 14.637 2.877 1.00 0.00 C ATOM 556 CG HIS A 37 -4.387 13.626 3.540 1.00 0.00 C ATOM 557 ND1 HIS A 37 -3.846 13.781 4.798 1.00 0.00 N ATOM 558 CD2 HIS A 37 -4.022 12.393 3.131 1.00 0.00 C ATOM 559 CE1 HIS A 37 -3.190 12.664 5.109 1.00 0.00 C ATOM 560 NE2 HIS A 37 -3.264 11.786 4.127 1.00 0.00 N ATOM 0 H HIS A 37 -3.476 13.909 0.828 1.00 0.00 H new ATOM 0 HA HIS A 37 -5.519 15.967 1.253 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -5.569 15.373 3.625 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -6.185 14.130 2.554 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -4.278 11.948 2.181 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -2.668 12.499 6.040 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -2.850 10.854 4.103 1.00 0.00 H new ATOM 568 N CYS A 38 -2.509 16.365 1.357 1.00 0.00 N ATOM 569 CA CYS A 38 -1.513 17.390 1.552 1.00 0.00 C ATOM 570 C CYS A 38 -1.962 18.585 0.753 1.00 0.00 C ATOM 571 O CYS A 38 -1.676 18.727 -0.445 1.00 0.00 O ATOM 572 CB CYS A 38 -0.117 16.936 1.132 1.00 0.00 C ATOM 573 SG CYS A 38 1.224 18.126 1.533 1.00 0.00 S ATOM 0 H CYS A 38 -2.272 15.658 0.661 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.429 17.632 2.612 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.103 15.984 1.616 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.116 16.755 0.057 1.00 0.00 H new ATOM 578 N ARG A 39 -2.771 19.372 1.384 1.00 0.00 N ATOM 579 CA ARG A 39 -3.413 20.504 0.756 1.00 0.00 C ATOM 580 C ARG A 39 -3.235 21.747 1.604 1.00 0.00 C ATOM 581 O ARG A 39 -2.930 21.649 2.804 1.00 0.00 O ATOM 582 CB ARG A 39 -4.906 20.204 0.554 1.00 0.00 C ATOM 583 CG ARG A 39 -5.180 18.957 -0.285 1.00 0.00 C ATOM 584 CD ARG A 39 -6.666 18.645 -0.413 1.00 0.00 C ATOM 585 NE ARG A 39 -7.322 18.410 0.886 1.00 0.00 N ATOM 586 CZ ARG A 39 -8.034 17.311 1.214 1.00 0.00 C ATOM 587 NH1 ARG A 39 -7.986 16.229 0.459 1.00 0.00 N ATOM 588 NH2 ARG A 39 -8.728 17.280 2.342 1.00 0.00 N ATOM 0 H ARG A 39 -3.015 19.253 2.367 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.951 20.682 -0.215 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -5.377 20.084 1.529 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -5.377 21.062 0.075 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.755 19.094 -1.280 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -4.672 18.104 0.164 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -7.163 19.473 -0.919 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -6.793 17.764 -1.042 1.00 0.00 H new ATOM 0 HE ARG A 39 -7.230 19.137 1.595 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -7.407 16.218 -0.381 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -8.528 15.404 0.716 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -8.725 18.088 2.965 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -9.265 16.448 2.588 1.00 0.00 H new TER 602 ARG A 39